update data

{ "date": "2024-08-09T03:38:18.301Z", "molecules": 21429, "errors": 13, "nogood": 8, "notfound": 2398, "dup": 542 }
cheminfo · Aug 9, 2024 · 5fa69ad · 5fa69ad
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Showing 4 changed files with 13 additions and 3 deletions.
diff --git a/public/data.json b/public/data.json
@@ -1,4 +1,4 @@
-{"stats":{"date":"2024-08-08T03:37:35.332Z","molecules":21426,"errors":13,"nogood":8,"notfound":2398,"dup":542},
+{"stats":{"date":"2024-08-09T03:38:18.301Z","molecules":21429,"errors":13,"nogood":8,"notfound":2398,"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]},
@@ -20929,6 +20929,7 @@
 {"id":75518535,"title":"Minzasolmin","smiles":"CCCC[C@H](CC1=CNC2=CC=CC=C21)NC(=O)C3=CN=C(S3)N4CCN(CC4)C","mf":"C23H31N5OS","mw":425.5907973883142,"em":425.22493181525,"idCode":"eghZHH@LBEGIi@@cIEEMELlmDeheDdc`pXyuL]]SSSUUUSAPEQAY@@","sssIndex":[-525313,-1073742369,-1052961,1056127999,-1079150412,-810404595,-5348803,1017970829,-6814429,-622050846,1127533541,26499819,-2146434556,-2129395696,23077128,-1605894078]},
 {"id":75520167,"title":"Leriglitazone","smiles":"CC(C1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)O","mf":"C19H20N2O4S","mw":372.438610645377,"em":372.11437830614,"idCode":"fegPR@BIqqppAFRJJEZIKIIQIYPeCVjvfi`@j`@j`@@","sssIndex":[-1,2139088867,-1130405142,2135040136,-192379182,1468400450,276316168,1890076700,268502049,412681238,67441026,553652880,12648464,5664,-1473970175,557125]},
 {"id":75520475,"title":"Diethofencarb","smiles":"CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC","mf":"C14H21NO4","mw":267.3213812981837,"em":267.14705815954,"idCode":"fly`P@L@P[vQQIQPiSIKZluU@DUT@@@","sssIndex":[-161,-967506111,210768094,1887446025,-1004664832,266755,292069396,169887760,16777314,69296128,72229896,2218032,8404994,67371010,-2079260412,2621504]},
+{"id":75534396,"title":"Picropodophyllin","smiles":"COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O","mf":"C22H22O8","mw":414.4061257119488,"em":414.13146766562,"idCode":"egdPA@@@DGBjnamlbbTtRbbRRrTRRRiCDb`VRSPtsUUPA@AQUUTDQaJHpiD@@","sssIndex":[-32777,-272634113,-1105412098,-33657715,-44302349,914338419,291547356,-405643620,-585022898,435201303,1145734674,1697097363,294066312,101848674,-1516927805,1166049284]},
 {"id":75551391,"title":"Tylvalosin","smiles":"CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\C(\\C)=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC","mf":"C53H87NO19","mw":1042.2552449033137,"em":1041.5872295802699,"idCode":"giIfAd@@EPAptzSEaqERYZgPYlNW@TIGHheDmEEheDheDhhTdhmhieLhmCDdRhThhjieKcsDJ}YksyijfjjjijjjjijijjjjjjjjZjjjXHHfaVIxTQYDTVq@eBfI\\dJUj^ifWYGe^SzHLDH`","sssIndex":[-4097,-1122561,-268435591,-1090523522,-45220033,-336868299,-543875645,-143199514,-185178209,-179660021,-1710208396,-2007367251,1531053088,88099084,1353189568,671252500]},
 {"id":75551391,"title":"Tylvalosin","smiles":"O[C@H]([C@@H](O)C(O)=O)C(O)=O.CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\\C=C\\C(\\C)=C\\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC","mf":"C57H93NO25","mw":1192.3422625604994,"em":1191.6036674910702,"idCode":"glmVAL@@EPAptzSEaqERYZgPYlNW@TIFSil~XjWHheDmEEheDheDhhTdhmhieLhmCDdRhThhjie@UMMMKcsDJ}YksyijfjjjijjjjijijjjjjjjjZijjZjzXHHfaVIxTQYDTVq@eBfI\\dJUj^ifWYGe^SzFTybCABH","sssIndex":[-4097,-1122561,-135,-1090523522,-45220033,-1323979,-543875637,-143199506,-185178209,-179660021,-1710208396,-1403387475,1531057184,88099148,1353205952,671318044]},
 {"id":75551560,"title":"Velagliflozin","smiles":"C1CC1C2=CC=C(C=C2)CC3=C(C=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C#N","mf":"C23H25NO5","mw":395.4491723093424,"em":395.17327290803,"idCode":"ek`XJ@@B`IMCOLdTTTTRRqaRTrVThT\\BFfvNjjBjBJl@JhJbBHPaTIQ@@","sssIndex":[-139291,-306544898,-1291931818,-876777738,-103359671,2019271284,115394779,-791537836,1348929224,93360400,1351127046,1074167952,134550808,12718176,134578195,75542532]},
@@ -21425,7 +21426,9 @@
 {"id":77558175,"title":"1-Chlorohexane","smiles":"CCCCCCCl","mf":"C6H13Cl","mw":120.62058276574459,"em":120.07057810098999,"idCode":"gNpHADIJkUT@@","sssIndex":[-426704768,150994944,33554432,0,16777216,128,0,0,0,0,0,0,2097152,0,0,0]},
 {"id":77566461,"title":"5-BPDi","smiles":"CCCCC(C(=O)C1=CC2=C(CCC2)C=C1)N3CCCC3","mf":"C19H27NO","mw":285.4244905332398,"em":285.20926449421,"idCode":"fj}a@@F@rJJJIJISIIFUoASehJBhjjb`@@","sssIndex":[-656385,-1124532850,1928284775,1183873456,-1751755486,-611179960,-1269317119,-2147277772,1107380161,8455170,-516910077,34111632,604151904,1073872929,941686784,8388608]},
 {"id":77566712,"title":"Foslevodopa","smiles":"C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)OP(=O)(O)O","mf":"C9H12NO7P","mw":277.1682117993803,"em":277.0351387266,"idCode":"fdiar@GPQ```qAxYIIcEEleMEZZhHBjXaY@@","sssIndex":[-84173,2117542561,-192719900,-846716799,-2135817214,356784706,-2141151212,1101008156,134329696,10502164,205915146,606382224,75505664,545,235995153,68273292]},
-{"id":77566729,"title":"Foscarbidopa","smiles":"C[C@](CC1=CC(=C(C=C1)OP(=O)(O)O)O)(C(=O)O)NN","mf":"C10H15N2O7P","mw":306.2094731697287,"em":306.06168782772,"idCode":"fbeQr@GQ`cAAIrCprRSFJKYJQJJtuPPEUSDKH@","sssIndex":[-67781,2117542563,-192719900,-812867455,-1598946302,2001082946,-1872710380,1101008156,134460768,547439124,205919242,606382736,92282880,807404065,235995153,68797644]}
+{"id":77566729,"title":"Foscarbidopa","smiles":"C[C@](CC1=CC(=C(C=C1)OP(=O)(O)O)O)(C(=O)O)NN","mf":"C10H15N2O7P","mw":306.2094731697287,"em":306.06168782772,"idCode":"fbeQr@GQ`cAAIrCprRSFJKYJQJJtuPPEUSDKH@","sssIndex":[-67781,2117542563,-192719900,-812867455,-1598946302,2001082946,-1872710380,1101008156,134460768,547439124,205919242,606382736,92282880,807404065,235995153,68797644]},
+{"id":77568086,"title":"1-Iodohexane","smiles":"CCCCCCI","mf":"C6H13I","mw":212.0721170831366,"em":212.00619731899002,"idCode":"gNpHAVIJkUT@@","sssIndex":[-426704768,150994944,33554432,0,16777216,0,0,0,0,0,0,0,0,0,0,1024]},
+{"id":77573773,"title":"2-Chloronicotinic acid","smiles":"C1=CC(=C(N=C1)Cl)C(=O)O","mf":"C6H4ClNO2","mw":157.55462903932494,"em":156.99305605448998,"idCode":"deVD`DFPbDfVV[hBA`@@","sssIndex":[-787573744,1073807360,268439552,25166081,-2147483648,128,262148,0,134744064,2097152,256,8192,-2144337920,4096,0,98317]}
 ],"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"},

diff --git a/public/idcode.txt b/public/idcode.txt
@@ -20927,6 +20927,7 @@ fegQB@NQTCDRYWYfu}VUhpLQs`@jZjjh@B@@@	4-Bromofentanyl
 eghZHH@LBEGIi@@cIEEMELlmDeheDdc`pXyuL]]SSSUUUSAPEQAY@@	Minzasolmin
 fegPR@BIqqppAFRJJEZIKIIQIYPeCVjvfi`@j`@j`@@	Leriglitazone
 fly`P@L@P[vQQIQPiSIKZluU@DUT@@@	Diethofencarb
+egdPA@@@DGBjnamlbbTtRbbRRrTRRRiCDb`VRSPtsUUPA@AQUUTDQaJHpiD@@	Picropodophyllin
 giIfAd@@EPAptzSEaqERYZgPYlNW@TIGHheDmEEheDheDhhTdhmhieLhmCDdRhThhjieKcsDJ}YksyijfjjjijjjjijijjjjjjjjZjjjXHHfaVIxTQYDTVq@eBfI\dJUj^ifWYGe^SzHLDH`	Tylvalosin
 glmVAL@@EPAptzSEaqERYZgPYlNW@TIFSil~XjWHheDmEEheDheDhhTdhmhieLhmCDdRhThhjie@UMMMKcsDJ}YksyijfjjjijjjjijijjjjjjjjZijjZjzXHHfaVIxTQYDTVq@eBfI\dJUj^ifWYGe^SzFTybCABH	Tylvalosin
 ek`XJ@@B`IMCOLdTTTTRRqaRTrVThT\BFfvNjjBjBJl@JhJbBHPaTIQ@@	Velagliflozin
@@ -21424,3 +21425,5 @@ gNpHADIJkUT@@	1-Chlorohexane
 fj}a@@F@rJJJIJISIIFUoASehJBhjjb`@@	5-BPDi
 fdiar@GPQ```qAxYIIcEEleMEZZhHBjXaY@@	Foslevodopa
 fbeQr@GQ`cAAIrCprRSFJKYJQJJtuPPEUSDKH@	Foscarbidopa
+gNpHAVIJkUT@@	1-Iodohexane
+deVD`DFPbDfVV[hBA`@@	2-Chloronicotinic acid
diff --git a/public/smiles.txt b/public/smiles.txt
@@ -20927,6 +20927,7 @@ Mafoprazine	COC1=C(OCCCN2CCN(CC2)C3=C(F)C=CC=C3)C=CC(NC(C)=O)=C1
 Minzasolmin	CCCC[C@H](CC1=CNC2=CC=CC=C21)NC(=O)C3=CN=C(S3)N4CCN(CC4)C
 Leriglitazone	CC(C1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)O
 Diethofencarb	CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC
+Picropodophyllin	COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O
 Tylvalosin	CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
 Tylvalosin	O[C@H]([C@@H](O)C(O)=O)C(O)=O.CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
 Velagliflozin	C1CC1C2=CC=C(C=C2)CC3=C(C=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C#N
@@ -21424,3 +21425,5 @@ Diiodosyl sulfate	[I+]=O.[I+]=O.[O-]S([O-])(=O)=O
 5-BPDi	CCCCC(C(=O)C1=CC2=C(CCC2)C=C1)N3CCCC3
 Foslevodopa	C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)OP(=O)(O)O
 Foscarbidopa	C[C@](CC1=CC(=C(C=C1)OP(=O)(O)O)O)(C(=O)O)NN
+1-Iodohexane	CCCCCCI
+2-Chloronicotinic acid	C1=CC(=C(N=C1)Cl)C(=O)O
diff --git a/stats.json b/stats.json
@@ -3443,5 +3443,6 @@
 {"date":"2024-08-05T03:37:57.502Z","molecules":21418,"errors":13,"nogood":8,"notfound":2396,"dup":542},
 {"date":"2024-08-06T03:37:42.652Z","molecules":21419,"errors":13,"nogood":8,"notfound":2397,"dup":542},
 {"date":"2024-08-07T03:37:51.506Z","molecules":21421,"errors":13,"nogood":8,"notfound":2397,"dup":542},
-{"date":"2024-08-08T03:37:35.332Z","molecules":21426,"errors":13,"nogood":8,"notfound":2398,"dup":542}
+{"date":"2024-08-08T03:37:35.332Z","molecules":21426,"errors":13,"nogood":8,"notfound":2398,"dup":542},
+{"date":"2024-08-09T03:38:18.301Z","molecules":21429,"errors":13,"nogood":8,"notfound":2398,"dup":542}
 ]