From 27874587811ef2291c5f195622dd54a79d2ea2ff Mon Sep 17 00:00:00 2001 From: cheminfo bot Date: Mon, 5 Aug 2024 03:37:58 +0000 Subject: [PATCH] update data { "date": "2024-08-05T03:37:57.502Z", "molecules": 21418, "errors": 13, "nogood": 8, "notfound": 2396, "dup": 542 } --- public/data.json | 11 ++++++----- public/idcode.txt | 5 +++-- public/smiles.txt | 5 +++-- stats.json | 3 ++- 4 files changed, 14 insertions(+), 10 deletions(-) diff --git a/public/data.json b/public/data.json index d8f8294b..f363472f 100644 --- a/public/data.json +++ b/public/data.json @@ -1,4 +1,4 @@ -{"stats":{"date":"2024-08-04T03:37:42.431Z","molecules":21417,"errors":13,"nogood":8,"notfound":2395,"dup":542}, +{"stats":{"date":"2024-08-05T03:37:57.502Z","molecules":21418,"errors":13,"nogood":8,"notfound":2396,"dup":542}, "data":{"molecules":[ {"id":1365,"title":"Ammonia","smiles":"N","mf":"H3N","mw":17.030525473613128,"em":17.02654910112,"idCode":"fJ@@","sssIndex":[32768,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]}, {"id":1525,"title":"Aspirin","smiles":"O=C(C)Oc1ccccc1C(=O)O","mf":"C9H8O4","mw":180.15776880033656,"em":180.04225873612,"idCode":"dklB@@QmR[fUxUZBBF@@","sssIndex":[-112315120,1108419073,269488260,25167105,-2147483648,274434,19144724,33554432,152569888,2097152,67502088,1208232960,-1609564160,134221824,-2146435072,335642636]}, @@ -3408,7 +3408,7 @@ {"id":3493613,"title":"Alclometasone","smiles":"C[C@@H]1C[C@H]2[C@@H]3[C@@H](CC4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)C)Cl","mf":"C22H29ClO5","mw":408.9164337999924,"em":408.17035171452,"idCode":"fcAR@GUGOXHcHhheEDhhhdkLcJsdoASdmUUTuUTuKUUJDPbRdxaRRCDh@","sssIndex":[-138596429,-308110082,-1171878048,-1665144266,-46015073,845922705,1134829035,-800935737,-196065636,1665699585,81936,-2012868475,153751717,-1320091580,147968,32772]}, {"id":3493867,"title":"Phytol","smiles":"C[C@@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(C)C","mf":"C20H40O","mw":296.53175302125436,"em":296.30791590877,"idCode":"fjeA@@@IJskNlzuMUUUUUHEKRBH","sssIndex":[-206753886,-1400857460,304381952,9701376,-2130687996,538984448,16777217,-2147483644,134217728,0,16384,1152,0,4096,0,32772]}, {"id":3503493,"title":"Di-tert-butyl dicarbonate","smiles":"O=C(OC(=O)OC(C)(C)C)OC(C)(C)C","mf":"C10H18O5","mw":218.24731716194785,"em":218.11542367799,"idCode":"do\\J@@SF{HhdhiMYFjZjj@@","sssIndex":[-36905,-947073467,232296536,809935882,1141704752,1,270537728,572571648,8388642,71827456,262144,-2146430936,0,606076928,0,0]}, -{"id":3508737,"title":"Plutonium(IV) fluoride","smiles":"F[Pu](F)(F)F","mf":"F4Pu","mw":75.99361265092,"em":null,"idCode":"gJPJ@}RPTai@rD_U@@","sssIndex":[-2011168767,0,1073741824,32768,0,0,1024,0,0,0,0,0,0,0,0,18688]}, +{"id":3508737,"title":"Plutonium tetrafluoride","smiles":"F[Pu](F)(F)F","mf":"F4Pu","mw":75.99361265092,"em":null,"idCode":"gJPJ@}RPTai@rD_U@@","sssIndex":[-2011168767,0,1073741824,32768,0,0,1024,0,0,0,0,0,0,0,0,18688]}, {"id":3509534,"title":"Phenprobamate","smiles":"O=C(OCCCc1ccccc1)N","mf":"C10H13NO2","mw":179.21610183015991,"em":179.09462866255998,"idCode":"dknD@LADf]VUtvjh@@@@","sssIndex":[-2099754,253027873,68423690,138936456,-2147483136,0,524288,310379012,0,8388608,0,16777344,268435472,0,0,3145856]}, {"id":3510987,"title":"Metharbital","smiles":"O=C1N(C(=O)NC(=O)C1(CC)CC)C","mf":"C9H14N2O3","mw":198.21941482324453,"em":198.10044231879002,"idCode":"dg]L@DpNeIfV~uaZjYjh@@","sssIndex":[-529410,-1076961909,-282204631,878158440,843707538,-1518189564,280564000,608272416,1149370401,-1190363070,262788,4723200,189268097,268453888,32,-2113404864]}, {"id":3511848,"title":"Ethoxyquin","smiles":"O(c2ccc1c(\\C(=C/C(N1)(C)C)C)c2)CC","mf":"C14H19NO","mw":217.30728501711732,"em":217.14666423637001,"idCode":"f`qa@@E@rQQIZYQF\\EjuA@TuQ@@@","sssIndex":[-101804279,307307265,814809796,1082425729,-2137915388,268710402,-2130398204,-2011165556,152633408,2236420,67163144,673235025,9437698,2015756288,-2076180480,17301568]}, @@ -12054,7 +12054,7 @@ {"id":31250352,"title":"Lysergic acid 3-pentyl amide","smiles":"[H][C@@]12C(C3=C4C(NC=C4C2)=CC=C3)=C[C@@H](C(NC(CC)CC)=O)CN1C","mf":"C21H27N3O","mw":337.4593687496019,"em":337.21541250307,"idCode":"figq@@DJZCHheEDdeDXmEheNRVoVcZjijjBHahdXSd@","sssIndex":[-525313,-1073742433,-1054993,1054309347,-1612744258,-139316211,-1115856330,-1193073490,2107312097,1240162626,-742600031,693984489,118489796,-904657871,421528356,13107266]}, {"id":31271471,"title":"5-OH-DPAT","smiles":"Oc1cccc2c1CC[C@H](N(CCC)CCC)C2","mf":"C16H25NO","mw":247.37640133492246,"em":247.19361442975003,"idCode":"fdya@@M@rJJIQGJIILyITAAUUUEAR@@","sssIndex":[-9235,-1125026422,1116684359,177240193,-1827256320,1135620106,-180157948,-2139028444,1929447233,10567680,-1070956543,52953216,32832,33554481,421527552,281051140]}, {"id":31271471,"title":"5-OH-DPAT","smiles":"CCCN(CCC)C1CCc2c(O)cccc2C1","mf":"C16H25NO","mw":247.37640133492246,"em":247.19361442975003,"idCode":"fdya@@M@rJJIQGJIILyITAAUUUD@@","sssIndex":[-9235,-1125026422,1116684359,177240193,-1827256320,1135620106,-180157948,-2139028444,1929447233,10567680,-1070956543,52953216,32832,33554481,421527552,281051140]}, -{"id":31271656,"title":"2,6-Diaminopurine","smiles":"c1[nH]c2c(nc(nc2n1)N)N","mf":"C5H6N6","mw":150.1415432766857,"em":150.06539421996,"idCode":"dmM`@@pjF\\dTTQR[iTB`jD@@","sssIndex":[151425032,37814528,128,8388865,-2144337920,0,2367508,2048,1572896,2097152,4457728,264192,1049088,1074012160,8192,68681923]}, +{"id":31271656,"title":"2,6-Diaminopurine","smiles":"Nc1nc(N)nc2c1nc[nH]2","mf":"C5H6N6","mw":150.1415432766857,"em":150.06539421996,"idCode":"dmM`@@pjF\\dTTQR[iTB`iH@@","sssIndex":[151425032,37814528,128,8388865,-2144337920,0,2367508,0,1572896,2105344,541327616,264192,1049088,270336,8192,1573059]}, {"id":31272359,"title":"1,2,3-Trimethylbenzene","smiles":"c1(cccc(c1C)C)C","mf":"C9H12","mw":120.19191211928656,"em":120.09390038676,"idCode":"did@@DjYmaBH`@@","sssIndex":[1090523136,8192,4,8388608,-2146304000,8192,0,-2147482624,0,0,0,0,0,33554432,0,8388608]}, {"id":31273464,"title":"Obatoclax","smiles":"Cc1cc([nH]c1/C=C/2\\C(=CC(=N2)c3cc4ccccc4[nH]3)OC)C","mf":"C20H19N3O","mw":317.38510682042045,"em":317.15281224523,"idCode":"fa{q@@JJLCIEMEdhheDdUeScoQRwmSMTsUT@J@HTP","sssIndex":[-2164918,1985291009,470892684,545273089,-2136997884,19151104,288645652,-2013265908,135802880,35782694,135545096,134564928,-2146418176,267272,4194304,524354]}, {"id":31273493,"title":"Omecamtiv mecarbil","smiles":"O=C(Nc1ccc(nc1)C)Nc2c(F)c(ccc2)CN3CCN(C(=O)OC)CC3","mf":"C20H24FN5O3","mw":401.43543002495744,"em":401.18631781710997,"idCode":"fkib@BJLVnikAHILsKmvkNksleDkQpPTSUTDDMQ@@@","sssIndex":[-8390146,-1746927777,-43207969,1039347759,-1432643448,-2043267576,418013212,772091152,-1434386334,141910274,42205644,8677962,75546632,33817616,65540,-970454975]}, @@ -21416,7 +21416,8 @@ {"id":77484063,"title":"Methanesulfonyl azide","smiles":"CS(=O)(=O)N=[N+]=[N-]","mf":"CH3N3O2S","mw":121.1182650480036,"em":120.99459752352,"idCode":"gN|hmWD@br~rRPyZT@","sssIndex":[-1727627264,33554432,0,0,2097152,0,262144,524288,36864,0,0,0,0,32768,0,278528]}, {"id":77488527,"title":"Diiodine hexaoxide","smiles":"O=[I+]=O.O=[I-](=O)(=O)=O","mf":"I2O6","mw":349.8053733459097,"em":349.77843151742,"idCode":"daXFQHSB[`kJk@zirRPNJj`@","sssIndex":[285212672,0,0,0,0,0,0,0,0,0,0,0,0,32768,0,1024]}, {"id":77490350,"title":"Dysprosium(III) sulfide","smiles":"[Dy+3].[Dy+3].[S-2].[S-2].[S-2]","mf":"Dy2S3","mw":421.1933078572292,"em":423.7745773232,"idCode":"gJ@KPaQBPQ``a@vZfsE`@@","sssIndex":[0,0,0,0,0,0,0,524288,0,0,0,0,0,0,0,256]}, -{"id":77506133,"title":"3-Phenoxymandelonitrile","smiles":"C1=CC=C(C=C1)OC2=CC=CC(=C2)[C@@H](C#N)O","mf":"C14H11NO2","mw":225.2431639089894,"em":225.0789785981,"idCode":"fhi``@@`]dbbbRRfLHmJmP@@DUa@r@@","sssIndex":[-642869759,1644241408,805306496,16777344,-1072562112,268435458,2097168,1028,0,8192,67371008,1075841024,327688,4096,-2147483646,40964]} +{"id":77506133,"title":"3-Phenoxymandelonitrile","smiles":"C1=CC=C(C=C1)OC2=CC=CC(=C2)[C@@H](C#N)O","mf":"C14H11NO2","mw":225.2431639089894,"em":225.0789785981,"idCode":"fhi``@@`]dbbbRRfLHmJmP@@DUa@r@@","sssIndex":[-642869759,1644241408,805306496,16777344,-1072562112,268435458,2097168,1028,0,8192,67371008,1075841024,327688,4096,-2147483646,40964]}, +{"id":77531717,"title":"Benzgalantamine","smiles":"COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)c4ccccc4)C=C[C@@]31CCN(C)C2","mf":"C24H25NO4","mw":391.4605032817593,"em":391.17835828846,"idCode":"ekhXB@@A`DOIlbbTTRRVVbRRbTJTlL\\BRZVzFZ`hFJjHJbbBpHad\\P@","sssIndex":[-1,-262145,-201916449,-876740673,-539821239,-83954054,862319069,-1833791524,2034699998,-1246729958,1205515369,-516971117,-1240986215,312106674,-854555310,1438646272]} ],"errors":[ {"id":488812,"smiles":"S(Ag)Ag","error":"SmilesParser: unknown element label found. Position:2"}, {"id":2387347,"smiles":"[W+2]$[W+2].N\\2=C1/[N-]CCCN1CCC/2.N\\2=C1/[N-]CCCN1CCC/2.N\\2=C1/[N-]CCCN1CCC/2.N\\2=C1/[N-]CCCN1CCC/2","error":"SmilesParser: '$' for recursive SMARTS must be followed by '('. position:5"}, @@ -21432,5 +21433,5 @@ {"id":41539366,"smiles":"[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[O-2].[Bi+3].[Bi+3].[Bi+3].[Bi+3].[Bi+3]","error":"SmilesParser: unknown element label found. Position:171"}, {"id":43703375,"smiles":"CC1=CCCC([C@@]12CC3=C4C2=C(C=C(C4=C(C5=C3C(=O)[C@]6(CC(=O)C(=C([C@]6(C5=O)O)O)C(=O)N)O)O)O)OC)(C)CfrompubchemhasOHand=Oswapped-->","error":"SmilesParser: atomicNo 9 must not be aromatic. 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\ No newline at end of file diff --git a/public/idcode.txt b/public/idcode.txt index 2fe97cfb..62be7ca0 100644 --- a/public/idcode.txt +++ b/public/idcode.txt @@ -3406,7 +3406,7 @@ defD@LADf^eZjj@@ Emylcamate fcAR@GUGOXHcHhheEDhhhdkLcJsdoASdmUUTuUTuKUUJDPbRdxaRRCDh@ Alclometasone fjeA@@@IJskNlzuMUUUUUHEKRBH Phytol do\J@@SF{HhdhiMYFjZjj@@ Di-tert-butyl dicarbonate -gJPJ@}RPTai@rD_U@@ Plutonium(IV) fluoride +gJPJ@}RPTai@rD_U@@ Plutonium tetrafluoride dknD@LADf]VUtvjh@@@@ Phenprobamate dg]L@DpNeIfV~uaZjYjh@@ Metharbital f`qa@@E@rQQIZYQF\EjuA@TuQ@@@ Ethoxyquin @@ -12052,7 +12052,7 @@ eolPH@@@LbbdRebTLRdJttTLxDLlbRZzfNjjjjjjjjjfjiRADPQJJr^QIUKjCH@ Lupeol figq@@DJZCHheEDdeDXmEheNRVoVcZjijjBHahdXSd@ Lysergic acid 3-pentyl amide fdya@@M@rJJIQGJIILyITAAUUUEAR@@ 5-OH-DPAT fdya@@M@rJJIQGJIILyITAAUUUD@@ 5-OH-DPAT -dmM`@@pjF\dTTQR[iTB`jD@@ 2,6-Diaminopurine +dmM`@@pjF\dTTQR[iTB`iH@@ 2,6-Diaminopurine did@@DjYmaBH`@@ 1,2,3-Trimethylbenzene fa{q@@JJLCIEMEdhheDdUeScoQRwmSMTsUT@J@HTP Obatoclax fkib@BJLVnikAHILsKmvkNksleDkQpPTSUTDDMQ@@@ Omecamtiv mecarbil @@ -21415,3 +21415,4 @@ gN|hmWD@br~rRPyZT@ Methanesulfonyl azide daXFQHSB[`kJk@zirRPNJj`@ Diiodine hexaoxide gJ@KPaQBPQ``a@vZfsE`@@ Dysprosium(III) sulfide fhi``@@`]dbbbRRfLHmJmP@@DUa@r@@ 3-Phenoxymandelonitrile +ekhXB@@A`DOIlbbTTRRVVbRRbTJTlL\BRZVzFZ`hFJjHJbbBpHad\P@ Benzgalantamine diff --git a/public/smiles.txt b/public/smiles.txt index 7a48f085..3964f532 100644 --- a/public/smiles.txt +++ b/public/smiles.txt @@ -3406,7 +3406,7 @@ Emylcamate O=C(OC(C)(CC)CC)N Alclometasone C[C@@H]1C[C@H]2[C@@H]3[C@@H](CC4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)C)Cl Phytol C[C@@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(C)C Di-tert-butyl dicarbonate O=C(OC(=O)OC(C)(C)C)OC(C)(C)C -Plutonium(IV) fluoride F[Pu](F)(F)F +Plutonium tetrafluoride F[Pu](F)(F)F Phenprobamate O=C(OCCCc1ccccc1)N Metharbital O=C1N(C(=O)NC(=O)C1(CC)CC)C Ethoxyquin O(c2ccc1c(\C(=C/C(N1)(C)C)C)c2)CC @@ -12052,7 +12052,7 @@ Lupeol CC([C@@H]1CC[C@@]2(C)[C@@]1([H])[C@@]3([H])CC[C@]4([H])[C@@]5(C)CC[C@H](O Lysergic acid 3-pentyl amide [H][C@@]12C(C3=C4C(NC=C4C2)=CC=C3)=C[C@@H](C(NC(CC)CC)=O)CN1C 5-OH-DPAT Oc1cccc2c1CC[C@H](N(CCC)CCC)C2 5-OH-DPAT CCCN(CCC)C1CCc2c(O)cccc2C1 -2,6-Diaminopurine c1[nH]c2c(nc(nc2n1)N)N +2,6-Diaminopurine Nc1nc(N)nc2c1nc[nH]2 1,2,3-Trimethylbenzene c1(cccc(c1C)C)C Obatoclax Cc1cc([nH]c1/C=C/2\C(=CC(=N2)c3cc4ccccc4[nH]3)OC)C Omecamtiv mecarbil O=C(Nc1ccc(nc1)C)Nc2c(F)c(ccc2)CN3CCN(C(=O)OC)CC3 @@ -21415,3 +21415,4 @@ Methanesulfonyl azide CS(=O)(=O)N=[N+]=[N-] Diiodine hexaoxide O=[I+]=O.O=[I-](=O)(=O)=O Dysprosium(III) sulfide [Dy+3].[Dy+3].[S-2].[S-2].[S-2] 3-Phenoxymandelonitrile C1=CC=C(C=C1)OC2=CC=CC(=C2)[C@@H](C#N)O +Benzgalantamine COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)c4ccccc4)C=C[C@@]31CCN(C)C2 diff --git a/stats.json b/stats.json index e8a0547b..9e727acc 100644 --- a/stats.json +++ b/stats.json @@ -3439,5 +3439,6 @@ {"date":"2024-08-01T03:37:14.938Z","molecules":21410,"errors":12,"nogood":8,"notfound":2397,"dup":543}, {"date":"2024-08-02T03:37:53.468Z","molecules":21415,"errors":12,"nogood":8,"notfound":2396,"dup":542}, {"date":"2024-08-03T03:37:20.259Z","molecules":21415,"errors":12,"nogood":8,"notfound":2397,"dup":542}, -{"date":"2024-08-04T03:37:42.431Z","molecules":21417,"errors":13,"nogood":8,"notfound":2395,"dup":542} +{"date":"2024-08-04T03:37:42.431Z","molecules":21417,"errors":13,"nogood":8,"notfound":2395,"dup":542}, +{"date":"2024-08-05T03:37:57.502Z","molecules":21418,"errors":13,"nogood":8,"notfound":2396,"dup":542} ] \ No newline at end of file