pubchem-map.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "import pandas\n",
    "import pubchempy"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 44,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "# Read DrugBank compounds\n",
    "drugbank_df = pandas.read_table('data/drugbank.tsv')\n",
    "drugbank_df = drugbank_df[-drugbank_df.inchi.isnull()]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": 38,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "BadRequestError drugbank_id                                              DB00115\n",
      "name                                              Cyanocobalamin\n",
      "type                                              small molecule\n",
      "groups                                    approved|nutraceutical\n",
      "atc_codes                                        B03BB01|B03BA01\n",
      "categories         Vitamin B Complex|Vitamins|Anti-anemic Agents\n",
      "inchikey                    InChIKey=SEKGMJVHSBBHRD-WZHZPDAFSA-M\n",
      "inchi          InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21...\n",
      "Name: 109, dtype: object\n",
      "BadRequestError drugbank_id                                              DB00116\n",
      "name                                        Tetrahydrofolic acid\n",
      "type                                              small molecule\n",
      "groups                                    approved|nutraceutical\n",
      "atc_codes                                                    NaN\n",
      "categories        Dietary Supplements|Micronutrients|Supplements\n",
      "inchikey                    InChIKey=MSTNYGQPCMXVAQ-KIYNQFGBSA-N\n",
      "inchi          InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-1...\n",
      "Name: 110, dtype: object\n",
      "BadRequestError drugbank_id                                              DB00853\n",
      "name                                                Temozolomide\n",
      "type                                              small molecule\n",
      "groups                                  approved|investigational\n",
      "atc_codes                                                L01AX03\n",
      "categories                     Antineoplastic Agents, Alkylating\n",
      "inchikey                    InChIKey=BPEGJWRSRHCHSN-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5...\n",
      "Name: 842, dtype: object\n",
      "BadRequestError drugbank_id                                              DB00854\n",
      "name                                                 Levorphanol\n",
      "type                                              small molecule\n",
      "groups                                                  approved\n",
      "atc_codes                                                    NaN\n",
      "categories                          Analgesics, Opioid|Narcotics\n",
      "inchikey                    InChIKey=JAQUASYNZVUNQP-USXIJHARSA-N\n",
      "inchi          InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)1...\n",
      "Name: 843, dtype: object\n",
      "BadRequestError drugbank_id                                              DB01853\n",
      "name                                       Bacteriochlorophyll A\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=ZSERVQBSOBTXFV-DHHJBRQQSA-M\n",
      "inchi          InChI=1S/C55H75N4O6.Mg/c1-13-39-34(7)41-29-46-...\n",
      "Name: 1782, dtype: object\n",
      "BadRequestError drugbank_id                                              DB02133\n",
      "name                                               Chlorophyll A\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=VIQFHHZSLDFWDU-DVXFRRMCSA-M\n",
      "inchi          InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-...\n",
      "Name: 2051, dtype: object\n",
      "BadRequestError drugbank_id                                              DB02223\n",
      "name                                          Ly231514 Tetra Glu\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=UQPYXDMJABUDJG-CLAROIROSA-N\n",
      "inchi          InChI=1S/C35H41N8O15/c36-35-42-28-27(30(50)43-...\n",
      "Name: 2134, dtype: object\n",
      "BadRequestError drugbank_id                                              DB02377\n",
      "name                                                     Guanine\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=IOJBSLDWMHFRAL-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C5H4N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/...\n",
      "Name: 2281, dtype: object\n",
      "BadRequestError drugbank_id                                              DB02572\n",
      "name                                                         BV4\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=BPHYTQORKHDHAH-SKBFATCSSA-N\n",
      "inchi          InChI=1S/C79H123N15O32/c80-53(49-121-78(109)87...\n",
      "Name: 2467, dtype: object\n",
      "BadRequestError drugbank_id                                              DB02863\n",
      "name                                         Alpha Chlorophyll A\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=VIQFHHZSLDFWDU-DVXFRRMCSA-M\n",
      "inchi          InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-...\n",
      "Name: 2744, dtype: object\n",
      "BadRequestError drugbank_id                                              DB02903\n",
      "name                                                         BV3\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=HQTVCYHBYUXJDJ-KMSHGZCPSA-N\n",
      "inchi          InChI=1S/C63H91N15O26/c64-37(33-99-62(93)71-11...\n",
      "Name: 2782, dtype: object\n",
      "BadRequestError drugbank_id                                              DB02912\n",
      "name                                        Propionyl Coenzyme A\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=LWTHRDYFKLLFHX-ZAOFPIILSA-O\n",
      "inchi          InChI=1S/C24H39N7O17P3S/c1-4-15(33)52-8-7-26-1...\n",
      "Name: 2791, dtype: object\n",
      "BadRequestError drugbank_id                                              DB03304\n",
      "name                               7-Deaza-7-Aminomethyl-Guanine\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=CNZFITCPIOUDDX-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C7H8N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9...\n",
      "Name: 3168, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04156\n",
      "name                             Aspartate Beryllium Trifluoride\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=HSAVTCVIBRBWGG-VKZMHLLXSA-K\n",
      "inchi          InChI=1S/C4H8NO4.Be.3FH/c5-2(4(8)9)1-3(6)7;;;;...\n",
      "Name: 3985, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04226\n",
      "name                                            Dihydro-Acarbose\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=CUAQESWNTOXZJZ-OCVIJKKMSA-N\n",
      "inchi          InChI=1S/C25H45NO18/c1-6-11(26-8-2-7(3-27)12(3...\n",
      "Name: 4053, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04258\n",
      "name                                                 Seocalcitol\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories        Antineoplastic Agents|Immunosuppressive Agents\n",
      "inchikey                    InChIKey=LVLLALCJVJNGQQ-ZCPUWASBSA-N\n",
      "inchi          InChI=1S/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(...\n",
      "Name: 4084, dtype: object\n",
      "BadRequestError drugbank_id                                  DB04261\n",
      "name                                   Carbamic Acid\n",
      "type                                  small molecule\n",
      "groups                                  experimental\n",
      "atc_codes                                        NaN\n",
      "categories                                       NaN\n",
      "inchikey        InChIKey=KXDHJXZQYSOELW-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)\n",
      "Name: 4087, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04265\n",
      "name                                            Beta-Sialic Acid\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=SQVRNKJHWKZAKO-LLYCPFJPSA-N\n",
      "inchi          InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,1...\n",
      "Name: 4091, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04268\n",
      "name                              Methylumbelliferyl Chitotriose\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=BNYGKUQXGBVTRE-JWEWQUBASA-N\n",
      "inchi          InChI=1S/C34H47N3O18/c1-12-7-22(44)50-18-8-16(...\n",
      "Name: 4094, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04271\n",
      "name           3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Eth...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=BCKARVLFIJPHQU-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C8H12N2O2/c1-4-12-8(11)7-5(2)9-10-6(7...\n",
      "Name: 4097, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04277\n",
      "name                                       Fructose -6-Phosphate\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=GSXOAOHZAIYLCY-PBXRRBTRSA-N\n",
      "inchi          InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-...\n",
      "Name: 4103, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04285\n",
      "name           {4-[(2s,4e)-2-(1,3-Benzothiazol-2-Yl)-2-(1h-1,...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=GBLDYRVJENYQNH-GHGCAVAYSA-N\n",
      "inchi          InChI=1S/C31H25F2N4O3PS/c32-31(33,41(38,39)40)...\n",
      "Name: 4111, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04286\n",
      "name                                         beta-D-Ribopyranose\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=SRBFZHDQGSBBOR-TXICZTDVSA-N\n",
      "inchi          InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H...\n",
      "Name: 4112, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04289\n",
      "name                                                  Genz-10850\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=YYMZSGIXLQPFAC-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C26H23N3O/c30-26(19-9-10-24-18(17-19)...\n",
      "Name: 4115, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04293\n",
      "name           7-(2-Amino-2-Phenyl-Acetylamino)-3-Chloro-8-Ox...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=JAPHQRWPEGVNBT-IJLUTSLNSA-N\n",
      "inchi          InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20...\n",
      "Name: 4119, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04296\n",
      "name                                          5-Oxo-L-Norleucine\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=KSIJECNNZVKMJG-RXMQYKEDSA-N\n",
      "inchi          InChI=1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-...\n",
      "Name: 4122, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04299\n",
      "name                                                 Maleic Acid\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=VZCYOOQTPOCHFL-OWOJBTEDSA-N\n",
      "inchi          InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)...\n",
      "Name: 4125, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04300\n",
      "name                    (1s,3r,4r,6s)-1,3,4,6-Tetrapkisphosphate\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=ZAWIXNGTTZTBKV-NIPYSYMMSA-N\n",
      "inchi          InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-...\n",
      "Name: 4126, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04303\n",
      "name                          4-O-Methyl-Alpha-D-Glucuronic Acid\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=WGLLPAPKWFDHHV-RLZVPWTLSA-N\n",
      "inchi          InChI=1S/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6...\n",
      "Name: 4129, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04307\n",
      "name                       5-Hydroxy-N-Propargyl-1(R)-Aminoindan\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=NRSDGDXUWMMUEV-GFCCVEGCSA-N\n",
      "inchi          InChI=1S/C12H13NO/c1-2-7-13-12-6-4-9-3-5-10(14...\n",
      "Name: 4132, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04311\n",
      "name                                          4-Phenylbutylamine\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=AGNFWIZBEATIAK-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h...\n",
      "Name: 4135, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04315\n",
      "name                                    Guanosine-5'-Diphosphate\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=QGWNDRXFNXRZMB-BZKDHIKHSA-N\n",
      "inchi          InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-1...\n",
      "Name: 4139, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04327\n",
      "name                                    Phosphatidylethanolamine\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=LVNGJLRDBYCPGB-KDXMTYKHSA-O\n",
      "inchi          InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-...\n",
      "Name: 4151, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04331\n",
      "name                                                   Monastrol\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=LOBCDGHHHHGHFA-LBPRGKRZSA-N\n",
      "inchi          InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-1...\n",
      "Name: 4155, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04332\n",
      "name           2-{2-[2-2-(Methoxy-Ethoxy)-Ethoxy]-Ethoxy}-Eth...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=ZNYRFEPBTVGZDN-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C9H20O5/c1-11-4-5-13-8-9-14-7-6-12-3-...\n",
      "Name: 4156, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04345\n",
      "name                                      7,8-dimethylalloxazine\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=ZJTJUVIJVLLGSP-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9...\n",
      "Name: 4168, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04347\n",
      "name                                          3-Dehydroshikimate\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=YVYKOQWMJZXRRM-PUFIMZNGSA-N\n",
      "inchi          InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10...\n",
      "Name: 4170, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04348\n",
      "name                                            Taurocholic Acid\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=WBWWGRHZICKQGZ-GIHLXUJPSA-N\n",
      "inchi          InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-3...\n",
      "Name: 4171, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04350\n",
      "name                                                     Argadin\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=FOZYKTUSOWWQGR-KNPYFFGGSA-N\n",
      "inchi          InChI=1S/C29H42N10O9/c1-15(40)34-29(30)32-9-3-...\n",
      "Name: 4173, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04355\n",
      "name           Uridine-5'-Monophosphate Glucopyranosyl-Monoph...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=HSCJRCZFDFQWRP-LJMZODOWSA-N\n",
      "inchi          InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(2...\n",
      "Name: 4177, dtype: object\n",
      "BadRequestError drugbank_id                                            DB04359\n",
      "name                                       Vinylsulphonic Acid\n",
      "type                                            small molecule\n",
      "groups                                            experimental\n",
      "atc_codes                                                  NaN\n",
      "categories                                                 NaN\n",
      "inchikey                  InChIKey=NLVXSWCKKBEXTG-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C2H4O3S/c1-2-6(3,4)5/h2H,1H2,(H,3,4,5)\n",
      "Name: 4180, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04360\n",
      "name                            Benzo[B]Thiophene-2-Boronic Acid\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=YNCYPMUJDDXIRH-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)1...\n",
      "Name: 4181, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04375\n",
      "name                       5-Methyl-5,6,7,8-Tetrahydrofolic Acid\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=ZNOVTXRBGFNYRX-CHWSQXEVSA-N\n",
      "inchi          InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(...\n",
      "Name: 4196, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04385\n",
      "name                                             3-Deazacytidine\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=OGADSZTVCUXSOK-BEYHFKMWSA-N\n",
      "inchi          InChI=1S/C10H14N2O5/c11-5-1-2-12(7(14)3-5)10-9...\n",
      "Name: 4206, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04392\n",
      "name           Bishydroxy[2h-1-Benzopyran-2-One,1,2-Benzopyrone]\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=HIZKPJUTKKJDGA-BETUJISGSA-N\n",
      "inchi          InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-1...\n",
      "Name: 4212, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04394\n",
      "name           3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfo...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=FPCPYSKJIRSWIG-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C10H11N3O5S/c11-19(17,18)7-3-4-8(9(6-...\n",
      "Name: 4214, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04400\n",
      "name                                        7,8-Dihydrobiopterin\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=FEMXZDUTFRTWPE-AWFVSMACSA-N\n",
      "inchi          InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-...\n",
      "Name: 4219, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04404\n",
      "name                                              Allosamizoline\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=MKJAYSJDHSEFRI-YMVPXFTJSA-N\n",
      "inchi          InChI=1S/C9H16N2O4/c1-11(2)9-10-5-7(14)6(13)4(...\n",
      "Name: 4221, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04406\n",
      "name               3-(Phosphonomethyl)Pyridine-2-Carboxylic Acid\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=ROSWJUKEABEPFJ-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C7H8NO5P/c9-7(10)6-5(2-1-3-8-6)4-14(1...\n",
      "Name: 4223, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04407\n",
      "name           4-[4-(4-Methyl-2-Methylamino-Thiazol-5-Yl)-Pyr...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=OTMLAWRVLMYMDF-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C15H15N5OS/c1-9-13(22-15(16-2)18-9)12...\n",
      "Name: 4224, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04409\n",
      "name                                    Naphthalene Trisulfonate\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=ZPBSAMLXSQCSOX-UHFFFAOYSA-K\n",
      "inchi          InChI=1S/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)...\n",
      "Name: 4226, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04410\n",
      "name                                         3-Phenylpropylamine\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=LYUQWQRTDLVQGA-UHFFFAOYSA-O\n",
      "inchi          InChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5...\n",
      "Name: 4227, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04411\n",
      "name                 Alpha-N-Dichloroacetyl-P-Aminophenylserinol\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=BFLNGKUCFYKCFZ-RKDXNWHRSA-N\n",
      "inchi          InChI=1S/C11H14Cl2N2O3/c12-10(13)11(18)15-8(5-...\n",
      "Name: 4228, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04424\n",
      "name                                                   RPR128515\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=XFKVLKLCLYJKNF-MZNJEOGPSA-N\n",
      "inchi          InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-...\n",
      "Name: 4238, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04427\n",
      "name           3-[[N-[4-Methyl-Piperazinyl]Carbonyl]-Phenylal...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=PPIYQXGSPPWVLJ-FIRIVFDPSA-N\n",
      "inchi          InChI=1S/C33H43N5O5S/c1-37-20-22-38(23-21-37)3...\n",
      "Name: 4241, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04428\n",
      "name                                      Tungstopterin Cofactor\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=SAWHEYVWORXKNX-MEIWGLHLSA-I\n",
      "inchi          InChI=1S/2C10H14N5O6PS2.Mg.2H2O.W/c2*11-10-14-...\n",
      "Name: 4242, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04430\n",
      "name           3-(4-Phenylamino-Phenylamino)-2-(1h-Tetrazol-5...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=FLPLCJJGNZGOAW-QXMHVHEDSA-N\n",
      "inchi          InChI=1S/C16H13N7/c17-10-12(16-20-22-23-21-16)...\n",
      "Name: 4244, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04436\n",
      "name                                            3-Fluorotyrosine\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                     Central Nervous System Stimulants\n",
      "inchikey                    InChIKey=VIIAUOZUUGXERI-ZETCQYMHSA-N\n",
      "inchi          InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11...\n",
      "Name: 4250, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04440\n",
      "name                                             Purine Riboside\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=MRWXACSTFXYYMV-QHOPCYEYSA-O\n",
      "inchi          InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)...\n",
      "Name: 4254, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04447\n",
      "name                                          1,4-Dithiothreitol\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=VHJLVAABSRFDPM-QWWZWVQMSA-N\n",
      "inchi          InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H...\n",
      "Name: 4260, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04450\n",
      "name                                 Heptyl 1-Thiohexopyranoside\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=HPEGNLMTTNTJSP-LBELIVKGSA-N\n",
      "inchi          InChI=1S/C13H26O5S/c1-2-3-4-5-6-7-19-13-12(17)...\n",
      "Name: 4263, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04466\n",
      "name                                                     SR12813\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=YQLJDECYQDRSBI-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(...\n",
      "Name: 4279, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04469\n",
      "name           1-(4-Methoxyphenyl)-3,5-Dimethyl-1h-Pyrazole-4...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=ZDSXCFSUGVAQSB-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C15H18N2O3/c1-5-20-15(18)14-10(2)16-1...\n",
      "Name: 4282, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04477\n",
      "name           N-1,2,3,4-Tetrahydronaphth-1-Yl-2'-[3,5-Dimeth...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=FDZQGEIYGFPMOB-USBJVFBQSA-N\n",
      "inchi          InChI=1S/C29H32N6O6/c1-39-18-10-17(11-19(12-18...\n",
      "Name: 4289, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04481\n",
      "name                                             Meso-Erythritol\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=UNXHWFMMPAWVPI-ZXZARUISSA-N\n",
      "inchi          InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/...\n",
      "Name: 4293, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04485\n",
      "name                                              Deoxythymidine\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=IQFYYKKMVGJFEH-GJMOJQLCSA-N\n",
      "inchi          InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)...\n",
      "Name: 4297, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04488\n",
      "name           (6r,7r)-3-[(Acetyloxy)Methyl]-7-{[(6s)-6-(Glyc...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=JDAREAJBQYNCGO-GYOFPWAWSA-M\n",
      "inchi          InChI=1S/C19H28N4O9S/c1-9(24)32-7-10-8-33-17-1...\n",
      "Name: 4300, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04491\n",
      "name                                  Diisopropylphosphono Group\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=BLKXLEPPVDUHBY-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C6H15O3P/c1-5(2)8-10(7)9-6(3)4/h5-6,1...\n",
      "Name: 4303, dtype: object\n",
      "BadRequestError drugbank_id                                   DB04494\n",
      "name                          Mo(Vi)(=O)(Oh)2 Cluster\n",
      "type                                   small molecule\n",
      "groups                                   experimental\n",
      "atc_codes                                         NaN\n",
      "categories                                        NaN\n",
      "inchikey         InChIKey=GKDPEXRCAVYDOG-UHFFFAOYSA-L\n",
      "inchi          InChI=1S/Mo.2H2O.O/h;2*1H2;/q+8;;;/p-2\n",
      "Name: 4306, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04501\n",
      "name                                                    Camphane\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=BEWYHVAWEKZDPP-WAAGHKOSSA-N\n",
      "inchi          InChI=1S/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,...\n",
      "Name: 4313, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04511\n",
      "name                                       N-Succinyl Methionine\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=CZFFMUMOBDIXJU-ZCFIWIBFSA-N\n",
      "inchi          InChI=1S/C9H15NO5S/c1-16-5-4-6(9(14)15)10-7(11...\n",
      "Name: 4322, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04513\n",
      "name           N-(6-Aminohexyl)-5-Chloro-1-Naphthalenesulfona...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=IDEHCMNLNCJQST-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7...\n",
      "Name: 4324, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04529\n",
      "name                                  Desvancosaminyl Vancomycin\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=QCHYVJAUGVHJHX-XSLNMYAPSA-N\n",
      "inchi          InChI=1S/C59H62Cl2N8O22/c1-20(2)10-30(63-3)52(...\n",
      "Name: 4340, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04539\n",
      "name                                                  Glyphosate\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                            Herbicides\n",
      "inchikey                    InChIKey=XDDAORKBJWWYJS-UHFFFAOYSA-O\n",
      "inchi          InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-...\n",
      "Name: 4348, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04541\n",
      "name             (8ar)-Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=OWOHLURDBZHNGG-YFKPBYRVSA-N\n",
      "inchi          InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)...\n",
      "Name: 4350, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04548\n",
      "name                                   4-Deoxy-D-Glucuronic Acid\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=OGDYCNQXUUBOMI-RFPGKLGKSA-N\n",
      "inchi          InChI=1S/C6H10O6/c7-2-1-3(5(9)10)12-6(11)4(2)8...\n",
      "Name: 4357, dtype: object\n",
      "BadRequestError drugbank_id                                            DB04553\n",
      "name                                        2-Oxobutanoic Acid\n",
      "type                                            small molecule\n",
      "groups                                            experimental\n",
      "atc_codes                                                  NaN\n",
      "categories                                                 NaN\n",
      "inchikey                  InChIKey=TYEYBOSBBBHJIV-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)\n",
      "Name: 4362, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04579\n",
      "name           N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARB...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=TUAMLRIDHTYTCM-WKLONVCASA-N\n",
      "inchi          InChI=1S/C16H28N2O8/c1-5-8(3)12(15(23)24)18-14...\n",
      "Name: 4388, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04582\n",
      "name                                                   IMAZAQUIN\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=CABMTIJINOIHOD-QGZVFWFLSA-N\n",
      "inchi          InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20...\n",
      "Name: 4391, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04583\n",
      "name           5-(AMINOCARBONYL)-1,1':4',1''-TERPHENYL-3-CARB...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=LAZPCGBRHLARSI-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C20H15NO3/c21-19(22)17-10-16(11-18(12...\n",
      "Name: 4392, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04595\n",
      "name           (E)-(4S,6S)-8-METHYL-6-((S)-3-METHYL-2-{(S)-2-...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=IDBWWEGDLCFCTD-VNEMRZQUSA-N\n",
      "inchi          InChI=1S/C35H48N6O8/c1-20(2)16-27(39-35(47)30(...\n",
      "Name: 4403, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04596\n",
      "name           4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE-(1-...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=GZJXZKGVHLWBOW-RJABHKQUSA-N\n",
      "inchi          InChI=1S/C15H22O14/c1-15(14(23)24)25-2-3-8(29-...\n",
      "Name: 4404, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04599\n",
      "name                                                  Aniracetam\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                N06BX11\n",
      "categories                Nootropic Agents|Antidepressive Agents\n",
      "inchikey                    InChIKey=ZXNRTKGTQJPIJK-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15...\n",
      "Name: 4407, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04604\n",
      "name                                            5-iodotubercidin\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=WHSIXKUPQCKWBY-IOSLPCCCSA-N\n",
      "inchi          InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14...\n",
      "Name: 4412, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04607\n",
      "name                       PHENYLAMINOIMIDAZO(1,2-ALPHA)PYRIDINE\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=UQAWGIKJINAKIZ-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C20H14Cl2N4O3S/c21-15-2-1-3-16(22)19(...\n",
      "Name: 4415, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04613\n",
      "name           (E)-(4S,6S)-6-((S)-2-{(S)-2-[(FURAN-2-CARBONYL...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=JQGYBVLTABWBOF-VTQXMFKGSA-N\n",
      "inchi          InChI=1S/C32H49N5O8/c1-8-45-25(38)10-9-23(16-2...\n",
      "Name: 4420, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04615\n",
      "name                                  (S)-tacrine(10)-hupyridone\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=ROTFGKJJMRTWBD-MHZLTWQESA-N\n",
      "inchi          InChI=1S/C32H44N4O/c37-31-21-20-24-27(18-13-19...\n",
      "Name: 4422, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04616\n",
      "name                                 TACRINE(8)-4-AMINOQUINOLINE\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=UNVOAAWEEGAXTN-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C30H36N4/c1(3-11-20-31-27-19-22-32-26...\n",
      "Name: 4423, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04620\n",
      "name                                                Cycloleucine\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=NILQLFBWTXNUOE-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H...\n",
      "Name: 4427, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04628\n",
      "name                                                 Allosamidin\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                        Enzyme Inhibitors|Insecticides\n",
      "inchikey                    InChIKey=MDWNFWDBQGOKNZ-XYUDZHFQSA-N\n",
      "inchi          InChI=1S/C25H42N4O14/c1-8(33)26-14-17(36)16(35...\n",
      "Name: 4433, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04632\n",
      "name           4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=JHHBGNIRSUTQAS-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C24H26FN3O4S/c25-19-8-10-22(11-9-19)3...\n",
      "Name: 4437, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04639\n",
      "name                                             Biphenylalanine\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=JCZLABDVDPYLRZ-AWEZNQCLSA-N\n",
      "inchi          InChI=1S/C15H15NO2/c16-14(15(17)18)10-11-6-8-1...\n",
      "Name: 4443, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04642\n",
      "name           7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=XQTOWNDCHQJXOQ-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C21H21Cl3N2O5/c22-15-8-5-4-7-14(15)20...\n",
      "Name: 4446, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04645\n",
      "name           5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHY...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=NJJIFGCFUDDBSP-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C20H20Cl2N2O5/c1-12-16(5-4-6-17(12)29...\n",
      "Name: 4449, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04655\n",
      "name                                METOPRINE, METHODICHLOROPHEN\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=VQJHOPSWBGJHQS-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-...\n",
      "Name: 4459, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04658\n",
      "name           (1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=FXFBVZOJVHCEDO-IBISWUOJSA-N\n",
      "inchi          InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4...\n",
      "Name: 4462, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04662\n",
      "name                                               OLOMOUCINE II\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=NDUVSANREQEDRE-CQSZACIVSA-N\n",
      "inchi          InChI=1S/C19H26N6O2/c1-4-14(10-26)22-19-23-17(...\n",
      "Name: 4466, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04677\n",
      "name           N-METHYL-N-[(1R)-1-METHYL-2-PHENYLETHYL]PROP-2...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=BVYBGDRWIWQPOV-GFCCVEGCSA-N\n",
      "inchi          InChI=1S/C13H19N/c1-4-10-14(3)12(2)11-13-8-6-5...\n",
      "Name: 4480, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04682\n",
      "name                              Octylphenoxy polyethoxyethanol\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories     Surface-Active Agents|Antifoaming Agents|Deter...\n",
      "inchikey                    InChIKey=UYDLBVPAAFVANX-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C22H38O5/c1-21(2,3)18-22(4,5)19-6-8-2...\n",
      "Name: 4485, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04683\n",
      "name           (2R)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDRO...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=QGIXWNRQEFVVRM-CTDKCSBDSA-N\n",
      "inchi          InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-...\n",
      "Name: 4486, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04709\n",
      "name           (3AALPHA,4ALPHA,7ALPHA,7AALPHA)- 3A,4,7,7A-TET...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=DEJXHCDDTLTVNB-FRVJLOGJSA-N\n",
      "inchi          InChI=1S/C20H18N2O4/c23-19-17-11-5-6-12(8-7-11...\n",
      "Name: 4512, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04710\n",
      "name           (E)-(S)-4-[(S)-4-METHYL-2-((S)-3-METHYL-2{(S)-...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=LIVSSCDUYUOZEL-GLXPMXKMSA-N\n",
      "inchi          InChI=1S/C30H46N6O8/c1-8-43-24(37)10-9-21(15-2...\n",
      "Name: 4513, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04713\n",
      "name                                         4-IODOPHENYLALANINE\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=PZNQZSRPDOEBMS-MRVPVSSYSA-N\n",
      "inchi          InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(...\n",
      "Name: 4516, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04720\n",
      "name                   S-METHYL-4,5,6,7-TETRABROMO-BENZIMIDAZOLE\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=ZIGJZZDDPXRGTL-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C8H4Br4N2S/c1-15-8-13-6-4(11)2(9)3(10...\n",
      "Name: 4523, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04723\n",
      "name              2-(3-GUANIDINOPHENYL)-3-MERCAPTOPROPANOIC ACID\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=YHBCRXAIIVZWEW-MRVPVSSYSA-N\n",
      "inchi          InChI=1S/C10H13N3O2S/c11-10(12)13-7-3-1-2-6(4-...\n",
      "Name: 4526, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04728\n",
      "name                                               Lividomycin A\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=DBLVDAUGBTYDFR-SWMBIRFSSA-N\n",
      "inchi          InChI=1S/C29H55N5O18/c30-3-11-23(51-28-20(43)1...\n",
      "Name: 4531, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04738\n",
      "name                                                   Motuporin\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=MESJISIEDVKBAM-NSKZDGTMSA-N\n",
      "inchi          InChI=1S/C40H63N5O10/c1-10-30-37(49)44-34(40(5...\n",
      "Name: 4540, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04744\n",
      "name                                2-HYDROXY-1,4-NAPHTHOQUINONE\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=WVCHIGAIXREVNS-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-...\n",
      "Name: 4546, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04748\n",
      "name                                      OXIMINOARYLSULFONAMIDE\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=PJLSJXTZOMOVBI-KKWNBLJUSA-N\n",
      "inchi          InChI=1S/C34H46N6O6S2/c1-23(2)19-39(48(45,46)2...\n",
      "Name: 4550, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04752\n",
      "name                                        Phosphatidyl ethanol\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=ABDVMXLJKAKVKI-DATDAJMQSA-N\n",
      "inchi          InChI=1S/C37H69O8P/c1-3-5-7-9-11-13-15-17-18-2...\n",
      "Name: 4554, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04756\n",
      "name           2-[3,5-DICHLORO-4-(2-{2-[2(2-MERCAPTOETHOXY)ET...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=SNAMTVTZDPUVRA-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C13H9Cl2NO5/c14-9-5-7(6-10(15)12(9)20...\n",
      "Name: 4558, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04757\n",
      "name                    GUANOSINE-2',3'-O-METHYLIDENEPHOSPHONATE\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=GKAPYWCOOQBBHV-KXSYMAMXSA-N\n",
      "inchi          InChI=1S/C11H14N5O8P/c12-10-14-7-4(8(18)15-10)...\n",
      "Name: 4559, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04758\n",
      "name           2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PRO...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=FJGWLOKDOKYXMU-FCHUYYIVSA-N\n",
      "inchi          InChI=1S/C26H33N7O5S/c1-2-39(37,38)33-22(13-18...\n",
      "Name: 4560, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04780\n",
      "name                                                   Sulfatide\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=QTTLKKFUOJQIRB-JOLIRYOJSA-N\n",
      "inchi          InChI=1S/C48H93NO12S/c1-3-5-7-9-11-13-15-17-18...\n",
      "Name: 4581, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04785\n",
      "name                                              Streptolydigin\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                 Anti-Bacterial Agents\n",
      "inchikey                    InChIKey=UEFVDAXLJNYMAZ-ONVRBHABSA-N\n",
      "inchi          InChI=1S/C32H44N2O9/c1-16(14-17(2)28-18(3)23-1...\n",
      "Name: 4586, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04788\n",
      "name                                                 Tagetitoxin\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=UVAAUIDYGIWLMB-HGNFPZBQSA-N\n",
      "inchi          InChI=1S/C11H17N2O11PS/c1-3(14)22-5-4(12)6(24-...\n",
      "Name: 4589, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04789\n",
      "name                                    5-methyltetrahydrofolate\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=ZNOVTXRBGFNYRX-STQMWFEESA-N\n",
      "inchi          InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(...\n",
      "Name: 4590, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04825\n",
      "name                                                 Prenylamine\n",
      "type                                              small molecule\n",
      "groups                                                 withdrawn\n",
      "atc_codes                                                C01DX02\n",
      "categories     Adrenergic Agents|Vasodilator Agents|Calcium C...\n",
      "inchikey                    InChIKey=IFFPICMESYHZPQ-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C24H27N/c1-20(19-21-11-5-2-6-12-21)25...\n",
      "Name: 4626, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04862\n",
      "name                                                 Merimepodib\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=JBPUGFODGPKTDW-SFHVURJKSA-N\n",
      "inchi          InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)2...\n",
      "Name: 4661, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04867\n",
      "name                                                  Lintitript\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories             Antineoplastic Agents|Anti-Obesity Agents\n",
      "inchikey                    InChIKey=ILNRQFBVVQUOLP-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C20H14ClN3O3S/c21-14-7-3-2-6-13(14)15...\n",
      "Name: 4666, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04870\n",
      "name                                              Oleoyl estrone\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                                   Anti-Obesity Agents\n",
      "inchikey                    InChIKey=IMIPDPVHGGHVNH-YWVHRCQQSA-N\n",
      "inchi          InChI=1S/C36H54O3/c1-3-4-5-6-7-8-9-10-11-12-13...\n",
      "Name: 4669, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04909\n",
      "name                                                 Sitamaquine\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                                         Antimalarials\n",
      "inchikey                    InChIKey=RVAKDGYPIVSYEU-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C21H33N3O/c1-5-24(6-2)14-10-8-7-9-12-...\n",
      "Name: 4708, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04918\n",
      "name                                                Ceftobiprole\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                  Anti-Bacterial Agents|Cephalosporins\n",
      "inchikey                    InChIKey=LXLDMYXULSBRCX-HZEONMFJSA-N\n",
      "inchi          InChI=1S/C20H22N8O6S2/c21-20-24-14(26-36-20)11...\n",
      "Name: 4715, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04920\n",
      "name                                                 Clevidipine\n",
      "type                                              small molecule\n",
      "groups                                                  approved\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=KPBZROQVTHLCDU-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21...\n",
      "Name: 4717, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04933\n",
      "name                                                    Eritoran\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=FEMINZOAAWPBPP-RHMAUSBNSA-J\n",
      "inchi          InChI=1S/C66H126N2O19P2.4Na/c1-7-11-15-19-22-2...\n",
      "Name: 4729, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04953\n",
      "name                                                   Ezogabine\n",
      "type                                              small molecule\n",
      "groups                                                  approved\n",
      "atc_codes                                                N03AX21\n",
      "categories                                       Anticonvulsants\n",
      "inchikey                    InChIKey=PCOBBVZJEWWZFR-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-1...\n",
      "Name: 4746, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04957\n",
      "name                                                   Azimilide\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                                Anti-Arrhythmia Agents\n",
      "inchikey                    InChIKey=MREBEPTUUMTTIA-PCLIKHOPSA-N\n",
      "inchi          InChI=1S/C23H28ClN5O3/c1-26-12-14-27(15-13-26)...\n",
      "Name: 4750, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04960\n",
      "name                                                     R115777\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                                 Antineoplastic Agents\n",
      "inchikey                    InChIKey=PLHJCIYEEKOWNM-HHHXNRCGSA-N\n",
      "inchi          InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(...\n",
      "Name: 4753, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04967\n",
      "name                                                  Lucanthone\n",
      "type                                              small molecule\n",
      "groups                                  approved|investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                Antineoplastic Agents|Schistosomicides\n",
      "inchikey                    InChIKey=FBQPGGIHOFZRGH-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11...\n",
      "Name: 4758, dtype: object\n",
      "BadRequestError drugbank_id                                              DB04972\n",
      "name                                                Canfosfamide\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                                 Antineoplastic Agents\n",
      "inchikey                    InChIKey=KCMFHEVIGACFOM-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C26H40Cl4N5O10PS.ClH/c27-7-11-34(12-8...\n",
      "Name: 4763, dtype: object\n",
      "BadRequestError drugbank_id                                              DB05022\n",
      "name                                                   Amonafide\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=UPALIKSFLSVKIS-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-...\n",
      "Name: 4807, dtype: object\n",
      "BadRequestError drugbank_id                                              DB05087\n",
      "name                                                  Ganaxolone\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=PGTVWKLGGCQMBR-XYZZJYPZSA-N\n",
      "inchi          InChI=1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15...\n",
      "Name: 4868, dtype: object\n",
      "BadRequestError drugbank_id                                              DB05100\n",
      "name                                                      AG3340\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                   Matrix Metalloproteinase Inhibitors\n",
      "inchikey                    InChIKey=WRTVMPQUJJYFOB-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C18H21N3O5S2/c1-12-13(2)25-17(11-20-2...\n",
      "Name: 4881, dtype: object\n",
      "BadRequestError drugbank_id                                              DB05265\n",
      "name                                                      Ecabet\n",
      "type                                              small molecule\n",
      "groups                                  approved|investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=IWCWQNVIUXZOMJ-MISYRCLQSA-N\n",
      "inchi          InChI=1S/C20H28O5S/c1-12(2)14-10-13-6-7-17-19(...\n",
      "Name: 5040, dtype: object\n",
      "BadRequestError drugbank_id                                              DB05288\n",
      "name                                          anecortave acetate\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=YUWPMEXLKGOSBF-GACAOOTBSA-N\n",
      "inchi          InChI=1S/C23H30O5/c1-14(24)28-13-20(26)23(27)1...\n",
      "Name: 5056, dtype: object\n",
      "BadRequestError drugbank_id                                              DB05289\n",
      "name                                                    MPC-7869\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=SYTBZMRGLBWNTM-SNVBAGLBSA-N\n",
      "inchi          InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14...\n",
      "Name: 5057, dtype: object\n",
      "BadRequestError drugbank_id                                              DB05314\n",
      "name                                                      DN-101\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=GMRQFYUYWCNGIN-NKMMMXOESA-N\n",
      "inchi          InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12...\n",
      "Name: 5082, dtype: object\n",
      "BadRequestError drugbank_id                                              DB05340\n",
      "name                                                    ATL-2502\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=RWFZSORKWFPGNE-UHFFFAOYSA-M\n",
      "inchi          InChI=1S/C28H32O9S.Na/c1-26-10-8-18(29)13-17(2...\n",
      "Name: 5106, dtype: object\n",
      "BadRequestError drugbank_id                                              DB05343\n",
      "name                                                    ONO-2506\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=YCYMCMYLORLIJX-SNVBAGLBSA-N\n",
      "inchi          InChI=1S/C11H22O2/c1-3-5-6-7-9-10(8-4-2)11(12)...\n",
      "Name: 5109, dtype: object\n",
      "BadRequestError drugbank_id                                              DB05360\n",
      "name                                                     KW-3902\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=PJBFVWGQFLYWCB-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6...\n",
      "Name: 5125, dtype: object\n",
      "BadRequestError drugbank_id                                              DB05366\n",
      "name                                                    CDB-2914\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=OOLLAFOLCSJHRE-ZHAKMVSLSA-N\n",
      "inchi          InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-1...\n",
      "Name: 5131, dtype: object\n",
      "BadRequestError drugbank_id                                              DB05377\n",
      "name                                                        K101\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=RZXLPPRPEOUENN-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C12H8Cl2O3S/c13-9-1-5-11(6-2-9)17-18(...\n",
      "Name: 5140, dtype: object\n",
      "BadRequestError drugbank_id                                              DB05399\n",
      "name                                                    AGI-1067\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=RKSMVPNZHBRNNS-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C35H52O5S2/c1-31(2,3)23-17-21(18-24(2...\n",
      "Name: 5161, dtype: object\n",
      "BadRequestError drugbank_id                                              DB05424\n",
      "name                                                     CI-1033\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=OMZCMEYTWSXEPZ-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-...\n",
      "Name: 5185, dtype: object\n",
      "BadRequestError drugbank_id                                              DB05436\n",
      "name                                                     RK-0202\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=PWKSKIMOESPYIA-BYPYZUCNSA-N\n",
      "inchi          InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H...\n",
      "Name: 5197, dtype: object\n",
      "BadRequestError drugbank_id                                              DB05465\n",
      "name                                                     MLN-518\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=UXXQOJXBIDBUAC-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11...\n",
      "Name: 5225, dtype: object\n",
      "BadRequestError drugbank_id                                              DB05492\n",
      "name                                                Epicept NP-1\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=FKZUPMCBVURANR-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C10H15N3O2/c1-8-3-4-9(12-6-2-5-11)10(...\n",
      "Name: 5252, dtype: object\n",
      "BadRequestError drugbank_id                                              DB05630\n",
      "name                                       Sodium stibogluconate\n",
      "type                                              small molecule\n",
      "groups                                  approved|investigational\n",
      "atc_codes                                                P01CB02\n",
      "categories                                 Antineoplastic Agents\n",
      "inchikey                    InChIKey=YQDGWZZYGYKDLR-UZVLBLASSA-K\n",
      "inchi          InChI=1S/2C6H9O7.3Na.10H2O.2O.2Sb/c2*7-1-2(8)3...\n",
      "Name: 5272, dtype: object\n",
      "BadRequestError drugbank_id                                              DB05665\n",
      "name                                                  SCH-503034\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=LHHCSNFAOIFYRV-DOVBMPENSA-N\n",
      "inchi          InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-2...\n",
      "Name: 5283, dtype: object\n",
      "BadRequestError drugbank_id                                              DB05806\n",
      "name                                                    BNP 1350\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=POADTFBBIXOWFJ-VWLOTQADSA-N\n",
      "inchi          InChI=1S/C25H28N2O4Si/c1-5-25(30)19-12-21-22-1...\n",
      "Name: 5366, dtype: object\n",
      "BadRequestError drugbank_id                                              DB05824\n",
      "name                                                    CNS-5161\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=JHVHEDNLONERHY-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C16H18ClN3S2/c1-20(11-5-4-6-12(9-11)2...\n",
      "Name: 5383, dtype: object\n",
      "BadRequestError drugbank_id                                              DB05837\n",
      "name                                                    OSI-7836\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=RCWYXGAOCMUXHG-ZXBIKLPVSA-N\n",
      "inchi          InChI=1S/C9H13N3O5S.ClH/c10-5-1-2-12(8(18)11-5...\n",
      "Name: 5396, dtype: object\n",
      "BadRequestError drugbank_id                                              DB05855\n",
      "name                                                 Rivanicline\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=JUOSGGQXEBBCJB-GORDUTHDSA-N\n",
      "inchi          InChI=1S/C10H14N2/c1-11-7-3-2-5-10-6-4-8-12-9-...\n",
      "Name: 5412, dtype: object\n",
      "BadRequestError drugbank_id                                              DB05864\n",
      "name                                                    PPI-2458\n",
      "type                                              small molecule\n",
      "groups                                           investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=QBDVVYNLLXGUGN-XGTBZJOHSA-N\n",
      "inchi          InChI=1S/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)...\n",
      "Name: 5421, dtype: object\n",
      "BadRequestError drugbank_id                                              DB06262\n",
      "name                                                   Droxidopa\n",
      "type                                              small molecule\n",
      "groups                                  approved|investigational\n",
      "atc_codes                                                    NaN\n",
      "categories                                  Antiparkinson Agents\n",
      "inchikey                    InChIKey=QXWYKJLNLSIPIN-SFYZADRCSA-N\n",
      "inchi          InChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(1...\n",
      "Name: 5536, dtype: object\n",
      "BadRequestError drugbank_id                                              DB06589\n",
      "name                                                   Pazopanib\n",
      "type                                              small molecule\n",
      "groups                                                  approved\n",
      "atc_codes                                                L01XE11\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=CUIHSIWYWATEQL-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(...\n",
      "Name: 5555, dtype: object\n",
      "BadRequestError drugbank_id                                              DB06605\n",
      "name                                                    Apixaban\n",
      "type                                              small molecule\n",
      "groups                                                  approved\n",
      "atc_codes                                                B01AF02\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=QNZCBYKSOIHPEH-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)...\n",
      "Name: 5558, dtype: object\n",
      "BadRequestError drugbank_id                                              DB06698\n",
      "name                                                 Betahistine\n",
      "type                                              small molecule\n",
      "groups                                                  approved\n",
      "atc_codes                                                N07CA01\n",
      "categories                                           Antiemetics\n",
      "inchikey                    InChIKey=UUQMNUMQCIQDMZ-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,...\n",
      "Name: 5578, dtype: object\n",
      "BadRequestError drugbank_id                                              DB06743\n",
      "name                                                ginkgolide-A\n",
      "type                                              small molecule\n",
      "groups                                             nutraceutical\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=FPUXKXIZEIDQKW-VKMVSBOZSA-N\n",
      "inchi          InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(...\n",
      "Name: 5616, dtype: object\n",
      "BadRequestError drugbank_id                                              DB06746\n",
      "name                                                ginkgolide-J\n",
      "type                                              small molecule\n",
      "groups                                             nutraceutical\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=LMEHVEUFNRJAAV-UKWFQYJJSA-N\n",
      "inchi          InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(2...\n",
      "Name: 5619, dtype: object\n",
      "BadRequestError drugbank_id                                              DB06840\n",
      "name                    diethyl [(1R)-1,5-diaminopentyl]boronate\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=FYUGRVWDCBMIQX-VIFPVBQESA-N\n",
      "inchi          InChI=1S/C9H23BN2O2/c1-3-13-10(14-4-2)9(12)7-5...\n",
      "Name: 5659, dtype: object\n",
      "BadRequestError drugbank_id                                              DB06856\n",
      "name           6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOX...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=HUYQYLFFFNSAAX-BUXKBTBVSA-N\n",
      "inchi          InChI=1S/C22H24FN3O2/c1-12-5-2-3-7-19(12)28-20...\n",
      "Name: 5675, dtype: object\n",
      "BadRequestError drugbank_id                                              DB06892\n",
      "name           (5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)im...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=BDLJJGJCIWWATJ-OOHURIHSSA-N\n",
      "inchi          InChI=1S/C15H12F3IN2O3/c16-10-3-2-9(15(23)21-2...\n",
      "Name: 5710, dtype: object\n",
      "BadRequestError drugbank_id                                              DB06909\n",
      "name           1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyra...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=QZGJNFBMYYEFGM-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C21H25N5O2/c1-2-26-20-17(14-24-26)19(...\n",
      "Name: 5726, dtype: object\n",
      "BadRequestError drugbank_id                                              DB06941\n",
      "name           (Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazen...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=KAASZVAHBVMHCO-NXVVXOECSA-N\n",
      "inchi          InChI=1S/C13H19N5S/c1-17-6-8-18(9-7-17)12-5-3-...\n",
      "Name: 5758, dtype: object\n",
      "BadRequestError drugbank_id                                              DB06951\n",
      "name           (3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-as...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=KPHLTCNXHCHMOW-MNOVXSKESA-N\n",
      "inchi          InChI=1S/C13H17NO6S/c1-3-10(12(15)16)11(13(17)...\n",
      "Name: 5768, dtype: object\n",
      "BadRequestError drugbank_id                                              DB06978\n",
      "name           N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)meth...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=BMGXNERTVNWBJG-CNHKJKLMSA-N\n",
      "inchi          InChI=1S/C15H12Br2N2O4/c1-23-10-4-2-8(3-5-10)1...\n",
      "Name: 5794, dtype: object\n",
      "BadRequestError drugbank_id                                              DB06981\n",
      "name                        (2S)-2-(1H-indol-3-yl)pentanoic acid\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=QRCBLBWFQJDFJQ-JTQLQIEISA-N\n",
      "inchi          InChI=1S/C13H15NO2/c1-2-5-10(13(15)16)11-8-14-...\n",
      "Name: 5797, dtype: object\n",
      "BadRequestError drugbank_id                                              DB06986\n",
      "name           2-CHLORO-N-[(1R,2R)-1-HYDROXY-2,3-DIHYDRO-1H-I...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=LRHOLHTVXXSIMG-BXUZGUMPSA-N\n",
      "inchi          InChI=1S/C16H13ClN2O2S/c17-13-7-9-6-12(19-16(9...\n",
      "Name: 5802, dtype: object\n",
      "BadRequestError drugbank_id                                              DB06996\n",
      "name            D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=XFNMDMGNNKIXBT-CVEARBPZSA-N\n",
      "inchi          InChI=1S/C19H29N5O2/c1-12(2)10-15(20)19(26)24-...\n",
      "Name: 5812, dtype: object\n",
      "BadRequestError drugbank_id                                              DB06999\n",
      "name           N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=YZDJQTHVDDOVHR-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13...\n",
      "Name: 5815, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07008\n",
      "name           4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=XPXGYINSBORUMM-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C20H14N4O4/c1-3-15(4-2-14(1)24-10-9-2...\n",
      "Name: 5824, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07033\n",
      "name           5-HYDROXY-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=VWQVBIPGKIAUGA-QMMMGPOBSA-N\n",
      "inchi          InChI=1S/C14H12N2O2/c1-8(11-3-2-6-15-11)13-10-...\n",
      "Name: 5849, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07052\n",
      "name                                 5'-S-ethyl-5'-thioadenosine\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=HMXHURAGFHWODC-WOUKDFQISA-N\n",
      "inchi          InChI=1S/C12H17N5O3S/c1-2-21-3-6-8(18)9(19)12(...\n",
      "Name: 5868, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07061\n",
      "name           1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=AXYFCRIRLKSCRR-SFHVURJKSA-N\n",
      "inchi          InChI=1S/C22H32N2O/c1-16-11-12-22-20(13-16)19-...\n",
      "Name: 5877, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07062\n",
      "name           N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-di...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=FTVCONULIKITPZ-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C20H23N5O6S2/c1-12(2)8-10-25-20(27)17...\n",
      "Name: 5878, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07125\n",
      "name           4-(6-{[(1R)-1-(hydroxymethyl)propyl]amino}imid...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=KKZYGUVAFJCULH-CYBMUJFWSA-N\n",
      "inchi          InChI=1S/C17H18N4O3/c1-2-13(10-22)19-15-7-8-16...\n",
      "Name: 5941, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07135\n",
      "name           (2S,3S)-3-AMINO-4-[(3S)-3-FLUOROPYRROLIDIN-1-Y...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=ZPWDKZWKUOYOHA-UKSSEWCLSA-N\n",
      "inchi          InChI=1S/C22H31FN6O2/c1-27(2)21(30)19(20(24)22...\n",
      "Name: 5951, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07143\n",
      "name                       D-phenylalanyl-N-benzyl-L-prolinamide\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=MEPJWLFTTFHOQO-MOPGFXCFSA-N\n",
      "inchi          InChI=1S/C21H25N3O2/c22-18(14-16-8-3-1-4-9-16)...\n",
      "Name: 5959, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07187\n",
      "name           6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFON...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=FXFPQPNUMWQRAO-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)2...\n",
      "Name: 6002, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07260\n",
      "name             N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=HITMFLNAOQIZSN-QGZVFWFLSA-N\n",
      "inchi          InChI=1S/C18H22N2O/c1-2-5-15(6-3-1)13-20-16-8-...\n",
      "Name: 6074, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07266\n",
      "name           8-ethyl-3,10,10-trimethyl-4,5,6,8,10,12-hexahy...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=AOMMPEGZDRAGRC-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C21H24N4O/c1-5-25-17-9-14-13-8-6-7-12...\n",
      "Name: 6080, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07269\n",
      "name           (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-[(1R)-1-...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=SFUOOKBZBVUDBC-VQTJNVASSA-N\n",
      "inchi          InChI=1S/C22H29N2O6P/c1-15(2)20(24-22(27)30-13...\n",
      "Name: 6083, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07271\n",
      "name           (3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=RMDAPSXWBVPVOG-QMTHXVAHSA-N\n",
      "inchi          InChI=1S/C17H19F6N3O2/c18-11-7-13(20)12(19)5-9...\n",
      "Name: 6085, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07273\n",
      "name           1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=OWYKAFABUYXQLE-JTQLQIEISA-N\n",
      "inchi          InChI=1S/C12H15ClN2O4S/c1-7-5-11(9(14)6-8(7)13...\n",
      "Name: 6087, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07278\n",
      "name           2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHY...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=ACEFOQMQINFMRW-DYCFVMESSA-N\n",
      "inchi          InChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-...\n",
      "Name: 6092, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07292\n",
      "name                          4-(2-amino-1,3-thiazol-4-yl)phenol\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=QGSJYYIRAFRPIT-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C9H8N2OS/c10-9-11-8(5-13-9)6-1-3-7(12...\n",
      "Name: 6106, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07293\n",
      "name                               benzyl (2-oxopropyl)carbamate\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=GVRXLHLFAABVLJ-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C11H13NO3/c1-9(13)7-12-11(14)15-8-10-...\n",
      "Name: 6107, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07294\n",
      "name           3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TETRAMETHYL-5...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=AANFHDFOMFRLLR-IBGZPJMESA-N\n",
      "inchi          InChI=1S/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-...\n",
      "Name: 6108, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07364\n",
      "name                          6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=PRIGRJPRGZCFAS-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C16H17N3O/c1-2-3-4-13-14(11-5-7-12(20...\n",
      "Name: 6178, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07368\n",
      "name                    4-(METHYLSULFONYL)BENZENECARBOXIMIDAMIDE\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=ANPBNAUKOUYEGJ-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C8H10N2O2S/c1-13(11,12)7-4-2-6(3-5-7)...\n",
      "Name: 6182, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07372\n",
      "name                                                  ANTHRACENE\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=MWPLVEDNUUSJAV-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)...\n",
      "Name: 6186, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07375\n",
      "name                                5-BETA-ANDROSTANE-3,17-DIONE\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=RAJWOBJTTGJROA-QJISAEMRSA-N\n",
      "inchi          InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4...\n",
      "Name: 6189, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07377\n",
      "name           N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULF...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=BYBVYIPUGPZRSX-OLZOCXBDSA-N\n",
      "inchi          InChI=1S/C15H22ClN3O3S/c1-9(2)23-7-6-12(17)13(...\n",
      "Name: 6191, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07378\n",
      "name           4-AMINO-2-OCTYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=HABUHWBZDNZBSI-MBJXGIAVSA-N\n",
      "inchi          InChI=1S/C14H29NO5/c1-2-3-4-5-6-7-8-19-14-13(1...\n",
      "Name: 6192, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07385\n",
      "name           3-(HYDROXYMETHYL)-1-METHYL-5-(2-METHYLAZIRIDIN...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=RQFCSAVLOHDQNB-ZIFPNCEFSA-N\n",
      "inchi          InChI=1S/C19H18N2O3/c1-11-9-21(11)14-8-15(23)1...\n",
      "Name: 6199, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07391\n",
      "name           (2S)-2-AMINO-1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=PVDZDTVFUVTTDU-YFKPBYRVSA-N\n",
      "inchi          InChI=1S/C9H15N3O2/c1-5(10)6(13)7-11-12-8(14-7...\n",
      "Name: 6204, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07421\n",
      "name           4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrop...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=INVUBEGZQHQAMY-SJORKVTESA-N\n",
      "inchi          InChI=1S/C18H16F3N3O5/c1-17(26,10-29-14-6-4-13...\n",
      "Name: 6232, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07423\n",
      "name           (2S)-3-[4-(acetylamino)phenoxy]-2-hydroxy-2-me...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=YVXVTLGIDOACBJ-SFHVURJKSA-N\n",
      "inchi          InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-...\n",
      "Name: 6234, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07425\n",
      "name           {4-[4-hydroxy-3-(1-methylethyl)benzyl]-3,5-dim...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=QNAZTOHXCZPOSA-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21...\n",
      "Name: 6236, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07504\n",
      "name           (2R)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AM...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=MEIJADBULOETOV-QGZVFWFLSA-N\n",
      "inchi          InChI=1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-1...\n",
      "Name: 6313, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07519\n",
      "name           (6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)eth...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=VDFBMQAUECXNKR-OAQYLSRUSA-N\n",
      "inchi          InChI=1S/C21H25N3O2/c1-21(14-19(25)24(2)20(22)...\n",
      "Name: 6328, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07520\n",
      "name           N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=BJIKKEHGGYGGIX-HOTGVXAUSA-N\n",
      "inchi          InChI=1S/C19H26F4N4O4S/c20-14-3-1-13(2-4-14)16...\n",
      "Name: 6329, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07531\n",
      "name           4-{5-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=JNPRTUHVCHGFHJ-GHXNOFRVSA-N\n",
      "inchi          InChI=1S/C14H10N2O5S2/c15-23(19,20)10-4-1-8(2-...\n",
      "Name: 6339, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07541\n",
      "name           4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)th...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=JJPKFZAOXOEFHQ-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C17H14BNO8S3/c20-17(21)14-7-6-11(18(2...\n",
      "Name: 6349, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07549\n",
      "name           2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(2-PYRIDINYL)ET...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=WOYBPRBUPLYTPY-UHFFFAOYSA-P\n",
      "inchi          InChI=1S/C21H21F3N6O2/c1-13-6-8-25-15(18(13)22...\n",
      "Name: 6357, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07552\n",
      "name           2-CHLORO-4-ETHYLAMINO-6-(R(+)-2'-CYANO-4-BUTYL...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=IUCVBFHDSFSEIK-SNVBAGLBSA-N\n",
      "inchi          InChI=1S/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(1...\n",
      "Name: 6360, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07580\n",
      "name           BIS-1,2-{[(Z)-2CARBOXY-2-METHYL-1,3-DIOXANE]-5...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=GNQQJZKGGHOMBD-CCNNFCOFSA-N\n",
      "inchi          InChI=1S/C18H26N2O12/c1-17(13(21)22)27-7-11(8-...\n",
      "Name: 6385, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07586\n",
      "name           5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARB...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=DOPFUKKMSDUVTQ-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C24H23N3O4/c1-15-4-6-17(7-5-15)22(28)...\n",
      "Name: 6391, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07591\n",
      "name                   N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=BJHPYHUDDCVBNG-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C10H13N3O2S/c14-8(12-7-3-1-2-4-7)9(15...\n",
      "Name: 6396, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07597\n",
      "name           CIS-(1R,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHAL...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=IIMSEFZOOYSTDO-VHSXEESVSA-N\n",
      "inchi          InChI=1S/C10H13NO/c11-9-6-5-7-3-1-2-4-8(7)10(9...\n",
      "Name: 6402, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07604\n",
      "name           (6AR,11AS,11BR)-10-ACETYL-9-HYDROXY-7,7-DIMETH...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=RLOAZVAJNNPPDI-DQYPLSBCSA-N\n",
      "inchi          InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-...\n",
      "Name: 6408, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07605\n",
      "name           2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERA...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=DHDQMXPAANQKDC-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C20H17ClN4O4S2/c21-14-3-4-15-13(10-14...\n",
      "Name: 6409, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07609\n",
      "name           N,N-DIMETHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHAN...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=PJHSLLRNPASXIS-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C12H14N2O/c1-14(2)9-11-5-6-12(15-11)1...\n",
      "Name: 6413, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07625\n",
      "name           4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-d...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=PHTPPZCTHZHCQD-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C21H28N2O4/c1-5-25-17-7-8-19(26-6-2)1...\n",
      "Name: 6429, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07626\n",
      "name           4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piper...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=CKBBGCJYKCLKHE-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C24H32ClN3O3/c1-4-30-23-20(25)14-19(2...\n",
      "Name: 6430, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07634\n",
      "name                          (2,6-DIMETHYL-PHENOXY)-ACETIC ACID\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=MLBCURLNKYKBEQ-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C10H12O3/c1-7-4-3-5-8(2)10(7)13-6-9(1...\n",
      "Name: 6438, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07635\n",
      "name                               bis(4-hydroxyphenyl)methanone\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=RXNYJUSEXLAVNQ-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10...\n",
      "Name: 6439, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07643\n",
      "name           5-{[1-(2,3-dichlorobenzyl)piperidin-4-yl]metho...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=XVLUVRFYGVJKGJ-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C21H23Cl2N5O/c22-15-4-1-3-14(19(15)23...\n",
      "Name: 6447, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07645\n",
      "name                                                SEBACIC ACID\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=CXMXRPHRNRROMY-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(...\n",
      "Name: 6449, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07648\n",
      "name           (2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRR...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=TWEONIHFGKSPLC-MRXNPFEDSA-N\n",
      "inchi          InChI=1S/C21H20N4O2/c26-12-16(27)11-22-20-18-1...\n",
      "Name: 6452, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07660\n",
      "name                          AC-(D)PHE-PRO-BOROHOMOORNITHINE-OH\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=YKWKWNKWBGQECF-SQNIBIBYSA-N\n",
      "inchi          InChI=1S/C20H31BN4O5/c1-14(26)23-16(13-15-7-3-...\n",
      "Name: 6464, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07662\n",
      "name           N-[4-(3-BROMO-PHENYLAMINO)-QUINAZOLIN-6-YL]-AC...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=HTUBKQUPEREOGA-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-1...\n",
      "Name: 6466, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07667\n",
      "name           2-((3',5'-DIMETHYL-4'-HYDROXYPHENYL)AZO)BENZOI...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=ZMDQWZFZPGJFPM-WUKNDPDISA-N\n",
      "inchi          InChI=1S/C15H14N2O3/c1-9-7-11(8-10(2)14(9)18)1...\n",
      "Name: 6471, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07668\n",
      "name           3-(4-DIETHYLAMINO-2-HYDROXY-PHENYL)-2-METHYL-P...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=JAEWDFYDSACHDN-CSKARUKUSA-N\n",
      "inchi          InChI=1S/C14H19NO3/c1-4-15(5-2)12-7-6-11(13(16...\n",
      "Name: 6472, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07674\n",
      "name                          O,O-DIETHYL HYDROGEN THIOPHOSPHATE\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=PKUWKAXTAVNIJR-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1...\n",
      "Name: 6478, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07679\n",
      "name           (9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=RRAAROKJUVKWAF-RDJZCZTQSA-N\n",
      "inchi          InChI=1S/C19H26N2O5/c1-12(2)17-18(23)20-15(19(...\n",
      "Name: 6483, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07683\n",
      "name              N-(dibenzo[b,d]thiophen-3-ylsulfonyl)-L-valine\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=RZWYSEXQXOXWKA-INIZCTEOSA-N\n",
      "inchi          InChI=1S/C17H17NO4S2/c1-10(2)16(17(19)20)18-24...\n",
      "Name: 6486, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07704\n",
      "name           6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYD...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=UKRVQKUVWNDGMN-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C18H17N5O2/c1-25-11-5-2-10(3-6-11)4-7...\n",
      "Name: 6506, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07711\n",
      "name                 (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=IOSAAWHGJUZBOG-WDEREUQCSA-N\n",
      "inchi          InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-...\n",
      "Name: 6512, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07717\n",
      "name           (5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-DIFLUOR...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=AJODXHGZHBERGJ-JLYQOUBASA-N\n",
      "inchi          InChI=1S/C27H36F2O3/c1-26-8-6-21(30)14-18(26)2...\n",
      "Name: 6518, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07731\n",
      "name           4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]P...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=AYZRKFOEZQBUEA-OUKQBFOZSA-N\n",
      "inchi          InChI=1S/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5...\n",
      "Name: 6530, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07753\n",
      "name                    3',5'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=VCEFNMHMLWBFNV-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C13H8F2O2/c14-11-5-10(6-12(15)7-11)8-...\n",
      "Name: 6552, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07760\n",
      "name           3-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyri...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=TUYDQQMKXSQIQG-GONBZBRSSA-N\n",
      "inchi          InChI=1S/C15H14N4O6/c20-13-7-12(18-15(23)19-13...\n",
      "Name: 6559, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07772\n",
      "name           (1R)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFON...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=BZVYQWLRCHLAGK-QGZVFWFLSA-N\n",
      "inchi          InChI=1S/C17H22NO6PS/c1-12(2)17(25(19,20)21)18...\n",
      "Name: 6571, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07780\n",
      "name                                        FARNESYL DIPHOSPHATE\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=VWFJDQUYCIWHTN-YFVJMOTDSA-N\n",
      "inchi          InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-...\n",
      "Name: 6577, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07784\n",
      "name           [4-(4-ACETYLAMINO-PHENYL)-3,5-DIOXO-4-AZA-TRIC...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=WBCOLMYVEBTZOA-OKRSVSQCSA-N\n",
      "inchi          InChI=1S/C21H23N3O7/c1-11(25)22-13-2-4-14(5-3-...\n",
      "Name: 6581, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07793\n",
      "name           (2S)-N-[(3S)-1-(2-AMINO-2-OXOETHYL)-2-OXO-1,2,...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=ACSGSLPOHKRZCY-GXTWGEPZSA-N\n",
      "inchi          InChI=1S/C18H15ClN4O3S/c19-14-7-10-6-11(22-17(...\n",
      "Name: 6590, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07794\n",
      "name           5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYR...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=XVECMUKVOMUNLE-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C18H13N7/c19-17-12-10-13(20-22-18(12)...\n",
      "Name: 6591, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07798\n",
      "name           (3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=BBUDQLKRZPRPFD-LLVKDONJSA-N\n",
      "inchi          InChI=1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-1...\n",
      "Name: 6595, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07802\n",
      "name             3,8-DIBROMO-7-HYDROXY-4-METHYL-2H-CHROMEN-2-ONE\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=MSOLROYRAHCJNK-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C10H6Br2O3/c1-4-5-2-3-6(13)8(12)9(5)1...\n",
      "Name: 6598, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07810\n",
      "name           3-(4-HYDROXYPHENYL)-1-(2,4,6-TRIHYDROXYPHENYL)...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=VGEREEWJJVICBM-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(1...\n",
      "Name: 6606, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07815\n",
      "name                                              GIBBERELLIN A4\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=RSQSQJNRHICNNH-NFMPGMCNSA-N\n",
      "inchi          InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)1...\n",
      "Name: 6611, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07819\n",
      "name                 (2E)-3-(4-CHLOROPHENYL)-N-HYDROXYACRYLAMIDE\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=YPYUWBDOEMPXSK-ZZXKWVIFSA-N\n",
      "inchi          InChI=1S/C9H8ClNO2/c10-8-4-1-7(2-5-8)3-6-9(12)...\n",
      "Name: 6615, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07820\n",
      "name           6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOP...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=NVGVZWUORYLPAL-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C19H26N2O3/c1-6-24-11-21-16(10-15-8-1...\n",
      "Name: 6616, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07821\n",
      "name            (1R)-1,2,2-TRIMETHYLPROPYL (R)-METHYLPHOSPHINATE\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=QZUGWOMGKDLYKO-ZCFIWIBFSA-N\n",
      "inchi          InChI=1S/C7H17O2P/c1-6(7(2,3)4)9-10(5)8/h6,10H...\n",
      "Name: 6617, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07825\n",
      "name           (3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-car...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=SQGYWRZISBCKMW-JTQLQIEISA-N\n",
      "inchi          InChI=1S/C13H13NO4/c1-8(15)9-2-4-11(5-3-9)14-7...\n",
      "Name: 6621, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07826\n",
      "name           2-[4-chloro-2-(phenylcarbonyl)phenoxy]-N-pheny...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=DTGVSZSMDOMAEB-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C21H16ClNO3/c22-16-11-12-19(18(13-16)...\n",
      "Name: 6622, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07855\n",
      "name           (S)-1-PHENYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHAN...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=CWHMAWBXRCDOEB-HNNXBMFYSA-N\n",
      "inchi          InChI=1S/C18H15N5/c19-15(12-4-2-1-3-5-12)13-6-...\n",
      "Name: 6650, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07859\n",
      "name           4-(4-CHLOROPHENYL)-4-[4-(1H-PYRAZOL-4-YL)PHENY...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=LZMOSYUFVYJEPY-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-...\n",
      "Name: 6654, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07863\n",
      "name                          2-chloro-5-nitro-N-phenylbenzamide\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=DNTSIBUQMRRYIU-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-...\n",
      "Name: 6658, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07874\n",
      "name           (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-d...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=LQOCXPOKEPYGTJ-IBGZPJMESA-N\n",
      "inchi          InChI=1S/C19H21N3O2/c1-19(12-17(23)22(2)18(20)...\n",
      "Name: 6669, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07876\n",
      "name           (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFO...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=AWDORCFLUJZUQS-ZDUSSCGKSA-N\n",
      "inchi          InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15...\n",
      "Name: 6671, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07881\n",
      "name           N-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLE...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=DKQZZKSBRCTCQU-QFIPXVFZSA-N\n",
      "inchi          InChI=1S/C23H29N2O7P/c26-20(12-7-13-23(28)29)2...\n",
      "Name: 6676, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07882\n",
      "name           4-{4-[2-(1A,7A-DIMETHYL-4-OXY-OCTAHYDRO-1-OXA-...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=VFIZFTGABDUGCF-UPVHCHBVSA-N\n",
      "inchi          InChI=1S/C24H33N3O6/c1-23-12-4-14-27(32,18(23)...\n",
      "Name: 6677, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07883\n",
      "name           (2-AMINO-3-PHENYL-BICYCLO[2.2.1]HEPT-2-YL)-PHE...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=XJQDTOANLAPEIM-JRBPQWBISA-N\n",
      "inchi          InChI=1S/C20H21NO/c21-20(19(22)15-9-5-2-6-10-1...\n",
      "Name: 6678, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07889\n",
      "name           1-(DIMETHYLAMINO)-3-(4-{{4-(2-METHYLIMIDAZO[1,...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=VCPXSBULBDYRLT-SFHVURJKSA-N\n",
      "inchi          InChI=1S/C23H26N6O2/c1-16-22(29-13-5-4-6-21(29...\n",
      "Name: 6684, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07890\n",
      "name            4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=GHNIEXOPSISMGX-XVNBXDOJSA-N\n",
      "inchi          InChI=1S/C10H13O4PS/c11-9-5-1-2-6-10(9)16-8-4-...\n",
      "Name: 6685, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07891\n",
      "name           4-{[(14beta,17alpha)-3-hydroxyestra-1,3,5(10)-...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=YJPIDPAGJSWWBE-FNIAAEIWSA-N\n",
      "inchi          InChI=1S/C22H28O5/c1-22-11-10-16-15-5-3-14(23)...\n",
      "Name: 6686, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07895\n",
      "name                        ALPHA-HYDROXYFARNESYLPHOSPHONIC ACID\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=IJNCEETVCWDDQB-KFWWJZLASA-N\n",
      "inchi          InChI=1S/C15H33O4P/c1-12(2)7-5-8-13(3)9-6-10-1...\n",
      "Name: 6690, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07901\n",
      "name           5-CHLORO-6-METHYL-N-(2-PHENYLETHYL)-2-PYRIDIN-...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=HIUOABSWQSUEGK-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C18H17ClN4/c1-13-16(19)18(21-12-10-14...\n",
      "Name: 6696, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07903\n",
      "name           3-[(2,2-DIMETHYLPROPANOYL)AMINO]-N-1,3-THIAZOL...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=CAVCWRXFMNCBCM-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C14H16N4O2S/c1-14(2,3)12(20)17-9-5-4-...\n",
      "Name: 6698, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07916\n",
      "name           3-{6-[(8-HYDROXY-QUINOLINE-2-CARBONYL)-AMINO]-...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=QXMPYGCWDMKRMF-IRXDYDNUSA-N\n",
      "inchi          InChI=1S/C24H25N3O6S/c28-14-16(13-21(30)31)26-...\n",
      "Name: 6710, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07921\n",
      "name           2-[(4-fluorophenyl)sulfonylamino]-N-oxo-ethana...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=ATANXIMWDMRRIO-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C8H7FN2O4S/c9-6-1-3-7(4-2-6)16(14,15)...\n",
      "Name: 6715, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07940\n",
      "name            9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=ZUCWQTWGZGIYPV-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C20H19IN2/c21-15-7-5-6-14(12-15)13-22...\n",
      "Name: 6734, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07947\n",
      "name           ISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBE...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=AUHWQSZMVMMRLM-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C20H22ClN3O3S/c21-18-6-4-16(5-7-18)15...\n",
      "Name: 6741, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07952\n",
      "name                        N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=YDXXLJMIHMIOIF-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C12H12N2O3/c15-11(14-7-12(16)17)5-8-6...\n",
      "Name: 6745, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07954\n",
      "name                                 3-ISOBUTYL-1-METHYLXANTHINE\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=APIXJSLKIYYUKG-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)...\n",
      "Name: 6747, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07974\n",
      "name           1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=BDLMBQRBNPDCSS-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C25H29ClN4O2/c1-17(2)29-13-11-21(12-1...\n",
      "Name: 6767, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07979\n",
      "name           (2E)-3-(3,4-DIHYDROXYPHENYL)-2-IMINOPROPANOIC ...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=VFINRVRRNHRWEQ-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(...\n",
      "Name: 6772, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07983\n",
      "name           1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL INDOLE-3-...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=CXBFZYKAVCAPSV-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C19H16INO4/c1-11-15(10-18(22)23)16-9-...\n",
      "Name: 6776, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07993\n",
      "name           N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDINE-2,3-DIA...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=LPQUIIHPUGDHJK-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C20H18N4/c21-20-18(5-2-9-23-20)24-13-...\n",
      "Name: 6786, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07995\n",
      "name           N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLI...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=ZKZXNDJNWUTGDK-NSCUHMNNSA-N\n",
      "inchi          InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-...\n",
      "Name: 6788, dtype: object\n",
      "BadRequestError drugbank_id                                              DB07999\n",
      "name           {4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OX...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=IXLBOIRSEDMRPI-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C16H11NO9S/c18-11(19)6-17-15(22)13-9-...\n",
      "Name: 6791, dtype: object\n",
      "BadRequestError drugbank_id                                              DB08001\n",
      "name           5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=DQSRCEFDWMQCCV-GQCTYLIASA-N\n",
      "inchi          InChI=1S/C22H19NO8/c1-29-22(28)18-16(25)8-3-9-...\n",
      "Name: 6793, dtype: object\n",
      "BadRequestError drugbank_id                                              DB08006\n",
      "name           N-anthracen-2-yl-5-methyl[1,2,4]triazolo[1,5-a...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=OXYDLVAOXASTMW-UHFFFAOYSA-N\n",
      "inchi          InChI=1S/C20H15N5/c1-13-8-19(25-20(23-13)21-12...\n",
      "Name: 6797, dtype: object\n",
      "BadRequestError drugbank_id                                              DB08276\n",
      "name           N-METHYL O-NITROPHENYL AMINOETHYLDIPHOSPHATE B...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=LIFJVXDWLUOXQS-UHFFFAOYSA-J\n",
      "inchi          InChI=1S/C9H14N2O9P2.Be.3FH/c1-10(8-4-2-3-5-9(...\n",
      "Name: 7062, dtype: object\n",
      "BadRequestError drugbank_id                                              DB08559\n",
      "name           N-[(2S,4S,6R)-2-(dihydroxymethyl)-4-hydroxy-3,...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=WMPGEOZLAYOFHH-MBNYWOFBSA-N\n",
      "inchi          InChI=1S/C16H20N2O5S/c1-16(2)12(15(21)22)18-13...\n",
      "Name: 7335, dtype: object\n",
      "BadRequestError drugbank_id                                              DB08615\n",
      "name           2-[4-(DIMETHYLAMINO)PHENYL]-6-HYDROXY-3-METHYL...\n",
      "type                                              small molecule\n",
      "groups                                              experimental\n",
      "atc_codes                                                    NaN\n",
      "categories                                                   NaN\n",
      "inchikey                    InChIKey=NOVJJPLRUMZSDK-UHFFFAOYSA-O\n",
      "inchi          InChI=1S/C16H16N2OS/c1-17(2)12-6-4-11(5-7-12)1...\n",
      "Name: 7390, dtype: object\n",
      "BadRequestError drugbank_id                                     DB08913\n",
      "name                           Radium Ra 223 Dichloride\n",
      "type                                     small molecule\n",
      "groups                         approved|investigational\n",
      "atc_codes                                           NaN\n",
      "categories                            Diagnostic Agents\n",
      "inchikey           InChIKey=RWRDJVNMSZYMDV-SIUYXFDKSA-L\n",
      "inchi          InChI=1S/2ClH.Ra/h2*1H;/q;;+2/p-2/i;;1-3\n",
      "Name: 7655, dtype: object\n"
     ]
    }
   ],
   "source": [
    "# map DrugBank compounds to pubchem using InChI \n",
    "rows = list()\n",
    "for i, row in drugbank_df.iterrows():\n",
    "    try:\n",
    "        compounds = pubchempy.get_compounds(row.inchi, namespace='inchi')\n",
    "    except pubchempy.BadRequestError:\n",
    "        print('BadRequestError', row)\n",
    "        continue\n",
    "    try:\n",
    "        compound, = compounds\n",
    "    except ValueError:\n",
    "        print(row, compounds)\n",
    "        continue\n",
    "    row['pubchem_cid'] = compound.cid\n",
    "    rows.append(row)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": 52,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div style=\"max-height:1000px;max-width:1500px;overflow:auto;\">\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>drugbank_id</th>\n",
       "      <th>pubchem_cid</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>DB00014</td>\n",
       "      <td>5311128</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>DB00035</td>\n",
       "      <td>16051933</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>48</th>\n",
       "      <td>DB00050</td>\n",
       "      <td>25074887</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>86</th>\n",
       "      <td>DB00091</td>\n",
       "      <td>5280754</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>88</th>\n",
       "      <td>DB00093</td>\n",
       "      <td>14257662</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   drugbank_id  pubchem_cid\n",
       "13     DB00014      5311128\n",
       "34     DB00035     16051933\n",
       "48     DB00050     25074887\n",
       "86     DB00091      5280754\n",
       "88     DB00093     14257662"
      ]
     },
     "execution_count": 52,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Create a DataFrame of the mapping\n",
    "mapped_df = pandas.DataFrame(rows)\n",
    "mapping_df = mapped_df[['drugbank_id', 'pubchem_cid']].dropna()\n",
    "mapping_df['pubchem_cid'] = mapping_df['pubchem_cid'].astype(int)\n",
    "mapping_df.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 53,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "# Save mapping\n",
    "mapping_df.to_csv('data/pubchem-mapping.tsv', index=False, sep='\\t')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 54,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "510"
      ]
     },
     "execution_count": 54,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# The number of DrugBank compounds that did not uniquely map to PubChem\n",
    "len(drugbank_df) - len(mapping_df)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": []
  }
 ],
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