update data

{
  "date": "2025-11-01T03:58:26.121Z",
  "molecules": 23777,
  "errors": 38,
  "nogood": 27,
  "notfound": 2256,
  "dup": 534
}

Author: cheminfo-bot

public/data.json

@@ -1,4 +1,4 @@
-{"stats":{"date":"2025-10-31T03:58:42.624Z","molecules":23771,"errors":38,"nogood":27,"notfound":2256,"dup":534},
+{"stats":{"date":"2025-11-01T03:58:26.121Z","molecules":23777,"errors":38,"nogood":27,"notfound":2256,"dup":534},
 "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]},
@@ -7503,7 +7503,6 @@
 {"id":14418628,"title":"Treosulfan","smiles":"CS(=O)(=O)OC[C@@H]([C@H](COS(=O)(=O)C)O)O","mf":"C6H14O8S2","mw":278.3004001439927,"em":278.01300975658,"idCode":"f`~@I@HHqrVkN@DFBLddNTtrTbuUURrFHT@@","sssIndex":[-36889,-274014467,-2122961640,-2009513384,1344318216,4785152,192,268960256,270569474,268472320,0,131072,0,32768,33554432,49156]},
 {"id":14419911,"title":"Glucic acid","smiles":"O=CC(O)C=O","mf":"C3H4O3","mw":88.06218547938369,"em":88.01604398763001,"idCode":"gGQ`AjdmmR@@","sssIndex":[-777255407,1610612736,805306400,67108864,1073741826,268435456,2097152,0,32,0,0,0,128,0,16384,163860]},
 {"id":14427402,"title":"MPP+","smiles":"C[n+]1ccc(cc1)c2ccccc2","mf":"C12H12N","mw":170.2308230209381,"em":170.09697439119,"idCode":"dk^@B@BTjWvUimLHB@@@@","sssIndex":[1090555912,8192,0,256,-2145386496,0,262144,0,0,0,536871168,0,0,0,0,1]},
-{"id":14465853,"title":"CCPA (biochemistry)","smiles":"Clc1nc(c2ncn(c2n1)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)CO)NC4CCCC4","mf":"C15H20ClN5O4","mw":369.8039268692544,"em":369.12038182703,"idCode":"fighR@DXXIWb}FBHrJIJIIQPqIJGJgEZbgMX@bjjjjjahadEYeX@","sssIndex":[-8211,-303109,-473960485,-1900449953,-59442360,-872555340,-1804130082,1358041824,809445243,355857665,-120839832,38668288,1114644112,142878850,1764244482,1080590407]},
 {"id":14465985,"title":"Dipropylcyclopentylxanthine","smiles":"CCCn3c(=O)c2nc(C1CCCC1)[nH]c2n(CCC)c3=O","mf":"C16H24N4O2","mw":304.3879751395224,"em":304.18992603038004,"idCode":"ffcH`@DXuX@lbbbbbRrRNbSIV|VkUTuUUURp@@","sssIndex":[-529410,-1076961825,-9574839,1022835310,-1276514116,-1482537716,2067679788,1682268329,-829288287,-617708438,3408768,718607877,-2041569148,-2145581056,8232,570949698]},
 {"id":14466160,"title":"SCH-58261","smiles":"c1ccccc1CCN1N=CC2=C1N=C(N)N3C2=NC(C4=CC=CO4)=N3","mf":"C18H15N7O","mw":345.35868485651,"em":345.13380813403,"idCode":"feoy@@F\\DZpX`rQQJEIJJEKIQIDhJQgAbN]RmMLtu@AU@@@","sssIndex":[-149,1987487489,-65846709,1019225216,-1834975100,354552064,292896772,-1065353044,403846176,37716002,1209352448,671421441,-2079326076,-2146171895,4202496,34619522]},
 {"id":14488084,"title":"Eltrombopag","smiles":"CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\\Nc1cccc(-c2cccc(C(=O)O)c2)c1O","mf":"C25H22N4O4","mw":442.4675265506646,"em":442.16410520506,"idCode":"ehRRB@@DBFE@Bo`\\bbbfbRRttVbLtrTtHxl|ZFN^Zi`hH`hH@HY@@`hP","sssIndex":[-225,-25844351,2080463599,1971331337,-2068179514,293872451,289251380,-2013262663,135797857,36446422,1515824,1745157185,-1529789810,-1039789056,267270,344571980]},
@@ -19496,8 +19495,8 @@
 {"id":67461179,"title":"Tetravinyltin","smiles":"C=C[Sn](C=C)(C=C)C=C","mf":"C8H12Sn","mw":226.8912888155619,"em":227.99610201676,"idCode":"diD@`@SDjeVjUP@","sssIndex":[153485312,33554432,1610612736,32768,-2147483648,0,2097152,0,0,262144,262144,0,128,268435456,0,256]},
 {"id":67464025,"title":"2-Iodomelatonin","smiles":"CC(=O)NCCC1=C(NC2=C1C=C(C=C2)OC)I","mf":"C13H15IN2O2","mw":358.17536613992297,"em":358.01782463145,"idCode":"fdyPb@DFlDEXdrrjnkDhkUMPPUS@@@","sssIndex":[-2100258,1045817217,344206,1216360841,-2146303996,10760706,829202964,142609412,18350144,10641442,87344297,20302032,9437702,1075183618,83951872,554173506]},
 {"id":67502502,"title":"Belzutifan","smiles":"CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)[C@@H]2F","mf":"C17H12F3NO4S","mw":383.34211909620444,"em":383.04391353206,"idCode":"feg`P`IpPYp@ct`FP[HYIHYheELlcDeDYJuZoUhBBjj@Hlc@eiV`@","sssIndex":[-4284639,1848845024,-1308490812,-913806975,-797818560,275329026,23371996,-1064690556,421234240,27287554,604406784,1210363025,334856,1251127394,-1991245566,360753156]},
-{"id":67505211,"title":"Sodium naphthalene","smiles":"c1ccc2=C[CH][CH-]C=c2c1.[Na+]","mf":"C10H8Na","mw":151.16065428179868,"em":151.05236953984,"idCode":"dmt@a@t@e^PZYUzQVfVZ`ATB`","sssIndex":[1636049664,671088768,0,8388608,-2147483388,0,19136512,-2147483636,1048576,131072,1064960,134480000,0,0,0,512]},
-{"id":67507102,"title":"Lithium naphthalene","smiles":"[Li].C1=CC=C2C=CC=CC2=C1","mf":"C10H8Li","mw":135.1109216027144,"em":135.07860369443998,"idCode":"dmt@`EpDjYUFGi@@@@@@","sssIndex":[16781312,0,4,0,-2147483648,0,0,0,0,0,0,0,0,0,0,512]},
+{"id":67505211,"title":"Sodium naphthalenide","smiles":"c1ccc2=C[CH][CH-]C=c2c1.[Na+]","mf":"C10H8Na","mw":151.16065428179868,"em":151.05236953984,"idCode":"dmt@a@t@e^PZYUzQVfVZ`ATB`","sssIndex":[1636049664,671088768,0,8388608,-2147483388,0,19136512,-2147483636,1048576,131072,1064960,134480000,0,0,0,512]},
+{"id":67507102,"title":"Lithium naphthalenide","smiles":"[Li].C1=CC=C2C=CC=CC2=C1","mf":"C10H8Li","mw":135.1109216027144,"em":135.07860369443998,"idCode":"dmt@`EpDjYUFGi@@@@@@","sssIndex":[16781312,0,4,0,-2147483648,0,0,0,0,0,0,0,0,0,0,512]},
 {"id":67512604,"title":"Azumolene","smiles":"C1C(=O)NC(=O)N1/N=C/C2=NC=C(O2)C3=CC=C(C=C3)Br","mf":"C13H9BrN4O3","mw":349.1395888433082,"em":347.9858027665,"idCode":"fj}Ib@MV\\dTR`qLbbRrbRrTTQhqVdy`@ijZfdXDCP","sssIndex":[-8389249,1450682177,-65854903,2105550088,-1767341948,337773408,288112652,1073758617,403840032,405537974,555024768,1753551872,-2045762944,1315840,536870928,34096194]},
 {"id":67521729,"title":"Nirmatrelvir","smiles":"CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)C","mf":"C23H32F3N5O4","mw":499.5273749973877,"em":499.24063901998005,"idCode":"elZZBL@FMJchZEB`PIABPpdLbdLrbbdtlRbJbaVbbRrrZaQjfjZjjfjjzfjfNExdeeNe]@@","sssIndex":[-529409,-1074864673,-1053063,1048042110,1070464443,-7650019,-291807446,1952968811,-157006945,-112947255,-1843324171,-1563950290,222998593,889801172,1879179304,-2012727232]},
 {"id":67524251,"title":"Aclonifen","smiles":"Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl","mf":"C12H9ClN2O3","mw":264.6648563257794,"em":264.03016983964005,"idCode":"fdyQbBBBYhpH`Tf{HhhihmMBerPXpQDS@@@@@","sssIndex":[-1727098872,33620480,268435588,1098907905,-2144206848,130,2400276,134219776,134776832,2105360,608568320,2402384,-2144075766,1107566592,-2146435068,84983936]},
@@ -23770,7 +23769,14 @@
 {"id":81469243,"title":"2C-MMDA-3a","smiles":"COC1=C(C=CC2=C1OCO2)CCN","mf":"C10H13NO3","mw":195.2155067544782,"em":195.08954328213,"idCode":"dg~L@KBfrQQJKJUEPkPTDUP@@","sssIndex":[-3223296,370221569,16524,1082138753,-2146304000,2372162,289447940,3076,16777280,2121730,71468042,2129936,8388608,33554945,-2079260416,286261376]},
 {"id":81474941,"title":"MTDA","smiles":"CC(CC1=CC2=C(C(=C1)OC)OCCCO2)N","mf":"C13H19NO3","mw":237.29535896901862,"em":237.13649347551,"idCode":"fhia`@O@XKIEDhhlceFJej`hbJj`@@","sssIndex":[-10363,507061921,1392846,1082138761,-2146270720,19141186,-2126471164,3092,16843840,11558912,71443466,2261136,8388608,33554979,-1945042688,1074790528]},
 {"id":81475615,"title":"N,N-Diformylmescaline","smiles":"COC1=CC(=CC(=C1OC)OC)CCN(C=O)C=O","mf":"C13H17NO5","mw":267.2782873095436,"em":267.11067265019,"idCode":"flyaP@D@hYpTeevUeWuYjZ@Hjh@@","sssIndex":[-1124072,374416129,1610629773,1149247617,-1877868544,578,292265988,3092,16777312,2433026,1145439362,35684368,128,33555969,1114112,131088]},
-{"id":81475672,"title":"N-Formylmescaline","smiles":"COC1=CC(=CC(=C1OC)OC)CCNC=O","mf":"C12H17NO4","mw":239.2681464884901,"em":239.11575803062,"idCode":"fhq`P@D@TYrRjrlj|mMT@QUP@@","sssIndex":[-3223272,374416129,16524,1082138753,-2146304000,578,289972228,3092,16777280,2170882,71435394,2129936,0,33555969,1114112,655440]}
+{"id":81475672,"title":"N-Formylmescaline","smiles":"COC1=CC(=CC(=C1OC)OC)CCNC=O","mf":"C12H17NO4","mw":239.2681464884901,"em":239.11575803062,"idCode":"fhq`P@D@TYrRjrlj|mMT@QUP@@","sssIndex":[-3223272,374416129,16524,1082138753,-2146304000,578,289972228,3092,16777280,2170882,71435394,2129936,0,33555969,1114112,655440]},
+{"id":81479276,"title":"Pentathiepane","smiles":"C1CSSSSS1","mf":"C2H4S5","mw":188.3771718403289,"em":187.89165600092002,"idCode":"gOpJ@DPHPQ``aBTjuuUP@","sssIndex":[-296664892,17317888,524288,0,0,0,0,524288,0,0,0,0,0,0,0,16384]},
+{"id":81479276,"title":"Pentathiepane","smiles":"C1SCSSSS1","mf":"C2H4S5","mw":188.3771718403289,"em":187.89165600092002,"idCode":"gOpJ@DPHPQ`aaBTjuuUP@","sssIndex":[-1370406716,17317888,524288,0,0,0,0,524288,0,0,0,0,0,0,0,16384]},
+{"id":81479276,"title":"Pentathiepane","smiles":"C1SSCSSS1","mf":"C2H4S5","mw":188.3771718403289,"em":187.89165600092002,"idCode":"gOpJ@DPHPQPaaBTjuuUP@","sssIndex":[-1370406716,17317888,524288,0,0,0,0,524288,0,0,0,0,0,0,0,16384]},
+{"id":81479667,"title":"Pentathiepine","smiles":"C1=CSSSSS1","mf":"C2H2S5","mw":186.36129033221735,"em":185.87600593646002,"idCode":"gOpJ@DPHPQ``aBTjuuUH@","sssIndex":[-1353236028,101204993,268959752,142614536,-2139062272,2097152,285229060,524288,134217728,2097152,0,1024,0,0,0,16384]},
+{"id":81482662,"title":"Juno (psychedelic)","smiles":"COc1c(C)cc(c(c1C)CC(N)C)OC","mf":"C13H21NO2","mw":223.31183555281189,"em":223.1572289204,"idCode":"f`a``@G@udbfbbeRTyJ`Hbjh@@","sssIndex":[-38890751,439427712,82116,1082138753,-2146304000,16790082,-2126471164,-2147480572,16843840,10510336,71468034,2130065,0,33685539,202440960,294649984]},
+{"id":81483515,"title":"ADRIANA","smiles":"CCN\\1C2=C(C=CC(=C2)F)S/C1=C\\C(=O)C","mf":"C12H12FNOS","mw":237.29341851411343,"em":237.06236334789003,"idCode":"f`qaA@JV@D^dDifUWYqPVjBPhfhABb@","sssIndex":[-525442,374801665,-335535473,1619009545,-1843789628,67506688,291938324,134744212,17956928,438657058,4465672,134502464,43010464,8650754,70918,67110912]},
+{"id":81483660,"title":"PZKKN-94","smiles":"C1CN(CCN1)C2=CC=CC3=C2CN(C3)S(=O)(=O)C4=C(C=C(C=C4)F)F","mf":"C18H19F2N3O2S","mw":379.4246336828552,"em":379.1166043646601,"idCode":"fewpc@LQgA@@cT`VPrRPqQIQI[QIRiRUXJ\\cfmTEP@PUU@P@@","sssIndex":[-8914449,-1770429117,1887830751,1333801225,-2102259648,1109799432,298246156,-2002252392,185179200,2449430,558900236,562127939,-2070935288,34907136,251662614,-2138552256]}
 ],"errors":[
 {"id":162874,"smiles":"O(c1ccc(cc1)C(=[N@H])N)CCCCCOc2ccc(C(=[N@H])N)cc2","error":"Unexpected error: TypeError: Cannot read properties of undefined (reading '2')"},
 {"id":488812,"smiles":"S(Ag)Ag","error":"SmilesParser: unknown element label found. Position:2"},

public/idcode.txt

@@ -7501,7 +7501,6 @@ e`|sJH@JIGDnm`RYSW_RKFoaPLSHhhUDdmLhdeieDdmLhdeiddiHheel\SSRttttttttttttuSUT@@@
 f`~@I@HHqrVkN@DFBLddNTtrTbuUURrFHT@@	Treosulfan
 gGQ`AjdmmR@@	Glucic acid
 dk^@B@BTjWvUimLHB@@@@	MPP+
-fighR@DXXIWb}FBHrJIJIIQPqIJGJgEZbgMX@bjjjjjahadEYeX@	CCPA (biochemistry)
 ffcH`@DXuX@lbbbbbRrRNbSIV|VkUTuUUURp@@	Dipropylcyclopentylxanthine
 feoy@@F\DZpX`rQQJEIJJEKIQIDhJQgAbN]RmMLtu@AU@@@	SCH-58261
 ehRRB@@DBFE@Bo`\bbbfbRRttVbLtrTtHxl|ZFN^Zi`hH`hH@HY@@`hP	Eltrombopag
@@ -19494,8 +19493,8 @@ fis`P@F@EJvQQQQJIVJXiIIDXtuSTuMUUPphA`	Reutericyclin
 diD@`@SDjeVjUP@	Tetravinyltin
 fdyPb@DFlDEXdrrjnkDhkUMPPUS@@@	2-Iodomelatonin
 feg`P`IpPYp@ct`FP[HYIHYheELlcDeDYJuZoUhBBjj@Hlc@eiV`@	Belzutifan
-dmt@a@t@e^PZYUzQVfVZ`ATB`	Sodium naphthalene
-dmt@`EpDjYUFGi@@@@@@	Lithium naphthalene
+dmt@a@t@e^PZYUzQVfVZ`ATB`	Sodium naphthalenide
+dmt@`EpDjYUFGi@@@@@@	Lithium naphthalenide
 fj}Ib@MV\dTR`qLbbRrbRrTTQhqVdy`@ijZfdXDCP	Azumolene
 elZZBL@FMJchZEB`PIABPpdLbdLrbbdtlRbJbaVbbRrrZaQjfjZjjfjjzfjfNExdeeNe]@@	Nirmatrelvir
 fdyQbBBBYhpH`Tf{HhhihmMBerPXpQDS@@@@@	Aclonifen
@@ -23769,3 +23768,10 @@ dg~L@KBfrQQJKJUEPkPTDUP@@	2C-MMDA-3a
 fhia`@O@XKIEDhhlceFJej`hbJj`@@	MTDA
 flyaP@D@hYpTeevUeWuYjZ@Hjh@@	N,N-Diformylmescaline
 fhq`P@D@TYrRjrlj|mMT@QUP@@	N-Formylmescaline
+gOpJ@DPHPQ``aBTjuuUP@	Pentathiepane
+gOpJ@DPHPQ`aaBTjuuUP@	Pentathiepane
+gOpJ@DPHPQPaaBTjuuUP@	Pentathiepane
+gOpJ@DPHPQ``aBTjuuUH@	Pentathiepine
+f`a``@G@udbfbbeRTyJ`Hbjh@@	Juno (psychedelic)
+f`qaA@JV@D^dDifUWYqPVjBPhfhABb@	ADRIANA
+fewpc@LQgA@@cT`VPrRPqQIQI[QIRiRUXJ\cfmTEP@PUU@P@@	PZKKN-94

public/smiles.txt

@@ -7501,7 +7501,6 @@ Brostallicin	CN1C=C(C=C1C(=O)NCCN=C(N)N)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=
 Treosulfan	CS(=O)(=O)OC[C@@H]([C@H](COS(=O)(=O)C)O)O
 Glucic acid	O=CC(O)C=O
 MPP+	C[n+]1ccc(cc1)c2ccccc2
-CCPA (biochemistry)	Clc1nc(c2ncn(c2n1)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)CO)NC4CCCC4
 Dipropylcyclopentylxanthine	CCCn3c(=O)c2nc(C1CCCC1)[nH]c2n(CCC)c3=O
 SCH-58261	c1ccccc1CCN1N=CC2=C1N=C(N)N3C2=NC(C4=CC=CO4)=N3
 Eltrombopag	CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O
@@ -19494,8 +19493,8 @@ Reutericyclin	C(/C=C/CCCCCCC)(=O)N1[C@H](CC(C)C)C(=O)C(C(C)=O)=C1O
 Tetravinyltin	C=C[Sn](C=C)(C=C)C=C
 2-Iodomelatonin	CC(=O)NCCC1=C(NC2=C1C=C(C=C2)OC)I
 Belzutifan	CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)[C@@H]2F
-Sodium naphthalene	c1ccc2=C[CH][CH-]C=c2c1.[Na+]
-Lithium naphthalene	[Li].C1=CC=C2C=CC=CC2=C1
+Sodium naphthalenide	c1ccc2=C[CH][CH-]C=c2c1.[Na+]
+Lithium naphthalenide	[Li].C1=CC=C2C=CC=CC2=C1
 Azumolene	C1C(=O)NC(=O)N1/N=C/C2=NC=C(O2)C3=CC=C(C=C3)Br
 Nirmatrelvir	CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)C
 Aclonifen	Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl
@@ -23769,3 +23768,10 @@ Trithiolane	C1SCSS1
 MTDA	CC(CC1=CC2=C(C(=C1)OC)OCCCO2)N
 N,N-Diformylmescaline	COC1=CC(=CC(=C1OC)OC)CCN(C=O)C=O
 N-Formylmescaline	COC1=CC(=CC(=C1OC)OC)CCNC=O
+Pentathiepane	C1CSSSSS1
+Pentathiepane	C1SCSSSS1
+Pentathiepane	C1SSCSSS1
+Pentathiepine	C1=CSSSSS1
+Juno (psychedelic)	COc1c(C)cc(c(c1C)CC(N)C)OC
+ADRIANA	CCN\1C2=C(C=CC(=C2)F)S/C1=C\C(=O)C
+PZKKN-94	C1CN(CCN1)C2=CC=CC3=C2CN(C3)S(=O)(=O)C4=C(C=C(C=C4)F)F

stats.json

@@ -3864,5 +3864,6 @@
 {"date":"2025-10-28T03:57:16.928Z","molecules":23756,"errors":38,"nogood":27,"notfound":2258,"dup":535},
 {"date":"2025-10-29T03:59:56.535Z","molecules":23763,"errors":38,"nogood":27,"notfound":2256,"dup":534},
 {"date":"2025-10-30T03:58:17.740Z","molecules":23766,"errors":38,"nogood":27,"notfound":2256,"dup":534},
-{"date":"2025-10-31T03:58:42.624Z","molecules":23771,"errors":38,"nogood":27,"notfound":2256,"dup":534}
+{"date":"2025-10-31T03:58:42.624Z","molecules":23771,"errors":38,"nogood":27,"notfound":2256,"dup":534},
+{"date":"2025-11-01T03:58:26.121Z","molecules":23777,"errors":38,"nogood":27,"notfound":2256,"dup":534}
 ]