update data

{
  "date": "2026-01-03T04:01:52.297Z",
  "molecules": 24039,
  "errors": 31,
  "nogood": 24,
  "notfound": 2265,
  "dup": 530
}

Author: cheminfo-bot

public/data.json

@@ -1,4 +1,4 @@
-{"stats":{"date":"2026-01-02T04:08:06.954Z","molecules":24034,"errors":31,"nogood":24,"notfound":2265,"dup":530},
+{"stats":{"date":"2026-01-03T04:01:52.297Z","molecules":24039,"errors":31,"nogood":24,"notfound":2265,"dup":530},
 "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]},
@@ -6095,7 +6095,7 @@
 {"id":10426558,"title":"Ribose 5-phosphate","smiles":"C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)(O)O","mf":"C5H11O8P","mw":230.11002917125603,"em":230.01915430951,"idCode":"dglA`HSBz]lOCIILUMMLuUUTxtFK@@","sssIndex":[-36873,-273752327,-134828168,-1938199974,1550122763,-1874214896,134217928,1346507330,270718482,285249536,268436048,131080,136192,2368,33570816,181268]},
 {"id":10426606,"title":"Xylulose 5-phosphate","smiles":"[O-]P([O-])(=O)OC[C@@H](O)[C@H](O)C(=O)CO","mf":"C5H9O8P","mw":228.09414766314444,"em":228.00350424505,"idCode":"dglAaHSBz]lOCNKlddqTttsUUTtcPT@","sssIndex":[-36873,-273752323,-610440,-1669633446,1545994115,-1874213615,134217928,1342579201,-1876782062,268998664,268501584,131086,5152,16845120,33571328,50180]},
 {"id":10426648,"title":"Sedoheptulose 7-phosphate","smiles":"O=P(O)(OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)O","mf":"C7H15O10P","mw":290.1620738295862,"em":290.04028367757,"idCode":"fdq@j@HHpSdmV}DGaddfJfffffZjjjihcHJJad@","sssIndex":[-36873,-273752323,-610440,-1669633446,1566965643,-1874213615,167772361,1346515523,-1805461990,289970432,302056016,131084,136224,16845124,33571328,50180]},
-{"id":10426685,"title":"Erythrose 4-phosphate","smiles":"[O-]P([O-])(=O)OC[C@@H](O)[C@@H](O)C=O","mf":"C4H7O7P","mw":198.06812533397937,"em":197.99293956102002,"idCode":"dctNaHSBz]Cpsb{IILUMLuUUJMA`@","sssIndex":[-36873,-282140959,-191484040,-1941347750,1545912066,-1874247664,200,1342308864,270701586,268472320,268436048,131082,5120,2368,33570816,181268]},
+{"id":10426685,"title":"Erythrose 4-phosphate","smiles":"O=C[C@H](O)[C@H](O)COP(=O)(O)O","mf":"C4H9O7P","mw":200.08400684209093,"em":200.00858962548,"idCode":"dctN`HSBz]CprRSESSMUURcPX@","sssIndex":[-36873,-282140959,-191484040,-1941347750,1545912066,-1874247664,200,1342308864,270701586,268472320,268436048,131082,5120,2368,33570816,181268]},
 {"id":10426763,"title":"6-Phosphogluconolactone","smiles":"O=C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O","mf":"C6H11O9P","mw":258.1201699923095,"em":258.01406892908,"idCode":"f`aAJ@HHpSbcN|CprRSEQJJ[ZluUUSUDYASTm@@","sssIndex":[-36873,-273752321,-82056,-1099207042,2104360891,-565590731,1317013738,2004251203,-731458022,1560844616,302058068,67239976,402789376,88082756,1115832968,134267908]},
 {"id":10428113,"title":"Chlorobutanol","smiles":"ClC(Cl)(Cl)C(C)(C)O","mf":"C4H7Cl3O","mw":177.45674653747372,"em":175.95624789118,"idCode":"daxHpJBHRHrHrJPrUUP@@","sssIndex":[-190315007,1075970048,0,311296,1073741824,524416,5120,0,0,536871424,0,0,2097152,0,0,32772]},
 {"id":10428127,"title":"Thiophosphoryl chloride","smiles":"P(=S)(Cl)(Cl)Cl","mf":"Cl3PS","mw":169.39736215237107,"em":167.85239121882,"idCode":"gJPJADSpTQh`aBSUR@@","sssIndex":[-1994260479,0,1073741824,0,2097152,128,0,524288,32768,0,0,0,0,0,0,17408]},
@@ -21035,6 +21035,7 @@
 {"id":74048986,"title":"Tin(II) acetate","smiles":"CC(=O)O.CC(=O)O.CC(=O)[O-].CC(=O)[O-].[Sn+2]","mf":"C8H14O8Sn","mw":356.9024097182197,"em":357.97106903778,"idCode":"fhf@JFHXirVk^@f@WW^{@e@U@U@UFfff`@@","sssIndex":[-787872752,1073741824,4096,0,0,0,0,0,0,0,0,0,0,0,0,98572]},
 {"id":74049164,"title":"Barium ruthenate","smiles":"[O-2].[O-2].[O-2].[Ru+4].[Ba+2]","mf":"BaO3Ru","mw":286.39004654074705,"em":287.79433495871,"idCode":"gJAeUbArF`VFfsE`@@","sssIndex":[268435456,0,0,0,0,0,0,0,0,0,0,0,0,0,0,256]},
 {"id":74056074,"title":"Rhenium trioxide fluoride","smiles":"O=[Re](=O)(=O)F","mf":"FO3Re","mw":253.20332248128486,"em":253.93889712144,"idCode":"gJQdEbMJRD_J`@","sssIndex":[285343744,0,0,0,2097152,0,0,0,0,0,0,0,0,32768,0,18688]},
+{"id":74056074,"title":"Rhenium trioxide fluoride","smiles":"O0[Re-]9(=O)(=O)(O1)[F+][Re-]1(=O)(=O)(O1)[F+][Re-]1(=O)(=O)(O1)[F+][Re-]1(=O)(=O)(O1)[F+][Re-]1(=O)(=O)(O1)[F+][Re-]01(=O)(=O)[F+]9","mf":"F6O18Re6","mw":1519.219934887709,"em":1523.63338272864,"idCode":"egbPDcCLBJFEMCGO@bjfaieck`MJBPPdNMHSRddKIBKRRtliCjPvt`N`eB^NDzR[IbyKlizg[bbHbHQFbHRHaJjHaHbDfJNFACH`dfmnmemjVjeiZiZVejj`@@","sssIndex":[-1082693145,-2018583459,-571560872,980656730,116238393,-2013248251,505431296,1885716545,-2139057094,1615334026,262144,-2142236632,67633152,622905616,35651584,536889600]},
 {"id":74056212,"title":"Rhenium dioxide trifluoride","smiles":"O=[Re](F)(F)(F)=O","mf":"F3O2Re","mw":275.2007238824266,"em":275.94078882733,"idCode":"gGPbCQiRPTaiBOuJ@@","sssIndex":[-1725825023,0,1073741824,0,2097152,0,0,0,32768,0,0,0,0,32768,0,18688]},
 {"id":74062222,"title":"Manganese trioxide fluoride","smiles":"O=[Mn](F)(=O)=O","mf":"FMnO3","mw":121.93466184568484,"em":121.92119093144001,"idCode":"gJQdEbIbRD_J`@","sssIndex":[285343744,0,0,0,2097152,0,0,0,0,0,0,0,0,32768,0,18688]},
 {"id":74062309,"title":"Hexachlorodisiloxane","smiles":"O([Si](Cl)(Cl)Cl)[Si](Cl)(Cl)Cl","mf":"Cl6OSi2","mw":284.88802783137817,"em":281.76188378087,"idCode":"diDHDBBHapRHrHipZHzHFHrJPjRjj`@","sssIndex":[-1099937727,2228288,1082138624,32768,4194304,128,1024,0,0,536871424,0,-2143289344,0,2113536,0,16640]},
@@ -24033,7 +24034,11 @@
 {"id":82008373,"title":"CTOP","smiles":"CC(C1C(=O)NC(C(SSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)(C)C)C(=O)NC(C(C)O)C(=O)N)O","mf":"C50H67N11O11S2","mw":1062.2655896641584,"em":1061.4462943722099,"idCode":"geKgQhP@ABaqDFGBTiMaXv@bRiBqTaVh|a@AD@HJHQHaD`hQHQHRLRLrDcHRDRDaHqHQHFLRLaDRDSDqDphQDaBSDsZmngObKDSIjjjjZYijjjjfjZXHJB`abf``HH@@@","sssIndex":[-1,-513,-1074794498,-17302529,-57819713,1606123351,-8618050,2091835423,-172005483,-117847090,1538644147,-1315681297,38942292,-1523300379,1227557673,1616429254]},
 {"id":82010000,"title":"2,4,6-TMPEA-NBOMe","smiles":"COc1cc(OC)c(c(c1)OC)CCNCc1ccccc1OC","mf":"C19H25NO4","mw":331.4068237980831,"em":331.17835828846,"idCode":"fas`P@K@EkJTwKJ{{LkrU^tADUUPPP@@@","sssIndex":[-3157688,374417152,268451974,1098920065,-2137915392,2110018,826335236,2324,150994944,2187264,71468034,2139152,0,33554945,68223232,285737024]},
 {"id":82010935,"title":"4-AcO-EPT","smiles":"CCCN(CC)CCC1=CNC2=C1C(=CC=C2)OC(=O)C","mf":"C17H24N2O2","mw":288.38530461336603,"em":288.18377802152,"idCode":"fjmP`@E^@cHhmEDhhthdiZTYj@bFjjb@@","sssIndex":[-2,-19794037,1075597447,143668609,-1844312060,11808778,824647700,176226308,1662517344,10510336,85901353,188565696,1081924,169082896,-2129657596,336068674]},
-{"id":82011244,"title":"5-MeO-MsBT","smiles":"CCC(C)N(C)CCC1=CNC2=C1C=C(C=C2)OC","mf":"C16H24N2O","mw":260.3751637923125,"em":260.18886340195,"idCode":"fleQ@@IVAdbfRfTJTTsNRUP@TuUTP@@","sssIndex":[-1041,-1091436664,1085096071,1250980225,-1844049916,28323850,-1255824876,142674980,18350144,10510336,-2051226591,20760784,1049158,1075183634,285212928,17301570]}
+{"id":82011244,"title":"5-MeO-MsBT","smiles":"CCC(C)N(C)CCC1=CNC2=C1C=C(C=C2)OC","mf":"C16H24N2O","mw":260.3751637923125,"em":260.18886340195,"idCode":"fleQ@@IVAdbfRfTJTTsNRUP@TuUTP@@","sssIndex":[-1041,-1091436664,1085096071,1250980225,-1844049916,28323850,-1255824876,142674980,18350144,10510336,-2051226591,20760784,1049158,1075183634,285212928,17301570]},
+{"id":82015747,"title":"7-Aminoflunitrazepam","smiles":"CN1C(=O)CN=C(C2=C1C=CC(=C2)N)C3=CC=CC=C3F","mf":"C16H14FN3O","mw":283.30086262593056,"em":283.11209024681,"idCode":"fj}qB@NNKDD`dsKNvrjleYp\\pPLPTCDP@@","sssIndex":[-591080,911548737,2013332109,2088771969,-1875771196,2372352,288137244,142609588,18354208,2490370,296200,142886976,9726594,1209467904,84153349,68159616]},
+{"id":82015982,"title":"B115","smiles":"CN1CCC(=CC1)/C=C/C2=CC=CC3=CC=CC=C32","mf":"C18H19N","mw":249.35082367974002,"em":249.1517496168,"idCode":"flu`@@@YIDmdeEDhcQcoQSUSL@@A@BGH","sssIndex":[-269091858,-1136593536,1342455877,142618880,-1836972028,10493960,822427648,-2147482620,135266304,131072,1064993,525440,67109380,33554448,4194304,0]},
+{"id":82016070,"title":"Serratenediol","smiles":"C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)O)C","mf":"C30H50O2","mw":442.71792445348285,"em":442.38108085064005,"idCode":"e`RPD@@@OlbbdRebTJRTRtfVdw@aedRSWVquUUUUUUUUUUMTdBH`bTTTReRzar@@","sssIndex":[-138596445,-308110082,-1440313536,-2134914506,-649995875,577486865,1132466659,-1874677562,1681916572,1665302785,16384,65665,134742017,-1589641216,131584,134250500]},
+{"id":82018950,"title":"4-AcO-EiPT","smiles":"CCN(CCC1=CNC2=C1C(=CC=C2)OC(=O)C)C(C)C","mf":"C17H24N2O2","mw":288.38530461336603,"em":288.18377802152,"idCode":"fjmP`@E^@cHhmEDhhthhiZTYj@bFjjb@@","sssIndex":[-1,-28180605,1083527303,142636417,-1844049916,10760202,-1322835436,176160804,1662517344,10510336,-2051096535,188565696,1081860,169082896,-1861222140,336068674]}
 ],"errors":[
 {"id":488812,"smiles":"S(Ag)Ag","error":"SmilesParser: unknown element label found. Position:2"},
 {"id":1374187,"smiles":"Cl[Pt@SP1](Cl)([NH3])[NH3]","error":"SmilesParser: unexpected character inside brackets: 'S', position:6"},

public/idcode.txt

@@ -6093,7 +6093,7 @@ fha@j@HHpSdmV|DGaddfJffffcUUUULQdEEHt@@	6-Phosphogluconic acid
 dglA`HSBz]lOCIILUMMLuUUTxtFK@@	Ribose 5-phosphate
 dglAaHSBz]lOCNKlddqTttsUUTtcPT@	Xylulose 5-phosphate
 fdq@j@HHpSdmV}DGaddfJfffffZjjjihcHJJad@	Sedoheptulose 7-phosphate
-dctNaHSBz]Cpsb{IILUMLuUUJMA`@	Erythrose 4-phosphate
+dctN`HSBz]CprRSESSMUURcPX@	Erythrose 4-phosphate
 f`aAJ@HHpSbcN|CprRSEQJJ[ZluUUSUDYASTm@@	6-Phosphogluconolactone
 daxHpJBHRHrHrJPrUUP@@	Chlorobutanol
 gJPJADSpTQh`aBSUR@@	Thiophosphoryl chloride
@@ -21033,6 +21033,7 @@ diXBcHrnALA\{npIPEQih@@	Tin(II) acetate
 fhf@JFHXirVk^@f@WW^{@e@U@U@UFfff`@@	Tin(II) acetate
 gJAeUbArF`VFfsE`@@	Barium ruthenate
 gJQdEbMJRD_J`@	Rhenium trioxide fluoride
+egbPDcCLBJFEMCGO@bjfaieck`MJBPPdNMHSRddKIBKRRtliCjPvt`N`eB^NDzR[IbyKlizg[bbHbHQFbHRHaJjHaHbDfJNFACH`dfmnmemjVjeiZiZVejj`@@	Rhenium trioxide fluoride
 gGPbCQiRPTaiBOuJ@@	Rhenium dioxide trifluoride
 gJQdEbIbRD_J`@	Manganese trioxide fluoride
 diDHDBBHapRHrHipZHzHFHrJPjRjj`@	Hexachlorodisiloxane
@@ -24032,3 +24033,7 @@ geKgQhP@ABaqDFGBTiMaXv@bRiBqTaVh|a@AD@HJHQHaD`hQHQHRLRLrDcHRDRDaHqHQHFLRLaDRDSDq
 fas`P@K@EkJTwKJ{{LkrU^tADUUPPP@@@	2,4,6-TMPEA-NBOMe
 fjmP`@E^@cHhmEDhhthdiZTYj@bFjjb@@	4-AcO-EPT
 fleQ@@IVAdbfRfTJTTsNRUP@TuUTP@@	5-MeO-MsBT
+fj}qB@NNKDD`dsKNvrjleYp\pPLPTCDP@@	7-Aminoflunitrazepam
+flu`@@@YIDmdeEDhcQcoQSUSL@@A@BGH	B115
+e`RPD@@@OlbbdRebTJRTRtfVdw@aedRSWVquUUUUUUUUUUMTdBH`bTTTReRzar@@	Serratenediol
+fjmP`@E^@cHhmEDhhthhiZTYj@bFjjb@@	4-AcO-EiPT

public/smiles.txt

@@ -6093,7 +6093,7 @@ Syn-Propanethial-S-oxide	O=S=C/CC
 Ribose 5-phosphate	C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)(O)O
 Xylulose 5-phosphate	[O-]P([O-])(=O)OC[C@@H](O)[C@H](O)C(=O)CO
 Sedoheptulose 7-phosphate	O=P(O)(OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)O
-Erythrose 4-phosphate	[O-]P([O-])(=O)OC[C@@H](O)[C@@H](O)C=O
+Erythrose 4-phosphate	O=C[C@H](O)[C@H](O)COP(=O)(O)O
 6-Phosphogluconolactone	O=C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O
 Chlorobutanol	ClC(Cl)(Cl)C(C)(C)O
 Thiophosphoryl chloride	P(=S)(Cl)(Cl)Cl
@@ -21033,6 +21033,7 @@ Tin(II) acetate	CC(=O)[O-].CC(=O)[O-].[Sn+2]
 Tin(II) acetate	CC(=O)O.CC(=O)O.CC(=O)[O-].CC(=O)[O-].[Sn+2]
 Barium ruthenate	[O-2].[O-2].[O-2].[Ru+4].[Ba+2]
 Rhenium trioxide fluoride	O=[Re](=O)(=O)F
+Rhenium trioxide fluoride	O0[Re-]9(=O)(=O)(O1)[F+][Re-]1(=O)(=O)(O1)[F+][Re-]1(=O)(=O)(O1)[F+][Re-]1(=O)(=O)(O1)[F+][Re-]1(=O)(=O)(O1)[F+][Re-]01(=O)(=O)[F+]9
 Rhenium dioxide trifluoride	O=[Re](F)(F)(F)=O
 Manganese trioxide fluoride	O=[Mn](F)(=O)=O
 Hexachlorodisiloxane	O([Si](Cl)(Cl)Cl)[Si](Cl)(Cl)Cl
@@ -24032,3 +24033,7 @@ CTOP	CC(C1C(=O)NC(C(SSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)CC2=CNC3=CC=CC=C32
 2,4,6-TMPEA-NBOMe	COc1cc(OC)c(c(c1)OC)CCNCc1ccccc1OC
 4-AcO-EPT	CCCN(CC)CCC1=CNC2=C1C(=CC=C2)OC(=O)C
 5-MeO-MsBT	CCC(C)N(C)CCC1=CNC2=C1C=C(C=C2)OC
+7-Aminoflunitrazepam	CN1C(=O)CN=C(C2=C1C=CC(=C2)N)C3=CC=CC=C3F
+B115	CN1CCC(=CC1)/C=C/C2=CC=CC3=CC=CC=C32
+Serratenediol	C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)O)C
+4-AcO-EiPT	CCN(CCC1=CNC2=C1C(=CC=C2)OC(=O)C)C(C)C

stats.json

@@ -3927,5 +3927,6 @@
 {"date":"2025-12-30T04:07:17.312Z","molecules":24003,"errors":44,"nogood":33,"notfound":2268,"dup":525},
 {"date":"2025-12-31T04:06:11.991Z","molecules":24007,"errors":44,"nogood":33,"notfound":2266,"dup":525},
 {"date":"2026-01-01T04:14:13.109Z","molecules":24014,"errors":44,"nogood":33,"notfound":2265,"dup":526},
-{"date":"2026-01-02T04:08:06.954Z","molecules":24034,"errors":31,"nogood":24,"notfound":2265,"dup":530}
+{"date":"2026-01-02T04:08:06.954Z","molecules":24034,"errors":31,"nogood":24,"notfound":2265,"dup":530},
+{"date":"2026-01-03T04:01:52.297Z","molecules":24039,"errors":31,"nogood":24,"notfound":2265,"dup":530}
 ]