update data

{
  "date": "2025-12-18T04:03:20.849Z",
  "molecules": 23969,
  "errors": 44,
  "nogood": 33,
  "notfound": 2264,
  "dup": 525
}

Author: cheminfo-bot

public/data.json

@@ -1,4 +1,4 @@
-{"stats":{"date":"2025-12-17T04:02:00.975Z","molecules":23969,"errors":44,"nogood":33,"notfound":2264,"dup":525},
+{"stats":{"date":"2025-12-18T04:03:20.849Z","molecules":23969,"errors":44,"nogood":33,"notfound":2264,"dup":525},
 "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]},
@@ -22908,7 +22908,7 @@
 {"id":79507484,"title":"Bay 11-7082","smiles":"CC1=CC=C(C=C1)S(=O)(=O)/C=C/C#N","mf":"C10H9NO2S","mw":207.2491262200639,"em":207.03539970804002,"idCode":"dg^D`Ca@BLddLRRVTzm@aG@Pt@","sssIndex":[1493602304,33628160,128,1082130688,-2145386496,64,2359316,526336,32768,0,537133056,264192,0,40960,0,8192]},
 {"id":79507528,"title":"Firategrast","smiles":"CCOCC1=CC(=C(C(=C1)OC)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)C3=C(C=CC=C3F)F)OC","mf":"C27H27F2NO6","mw":499.50420865417317,"em":499.18064391752,"idCode":"ebVXFD@EIGOImhPICbPrJJIQQjJHqIYQQQIGILBEUGOPDPuSP@PQDUTAAh`@","sssIndex":[-133,2121770915,-1265413138,-808963711,-1265466366,1466055266,-1337138684,1101006108,1209609536,11657238,1836191874,1948295808,-1609555448,167777313,137429009,1346996300]},
 {"id":79511300,"title":"Sipagladenant","smiles":"CC1=NC=C(C=C1)C(=O)NC2=NC(=C(S2)C(=O)C3CCOCC3)C4=CC=CO4","mf":"C20H19N3O4S","mw":397.4481089995023,"em":397.10962727834,"idCode":"fcpR@LD{KUi`BLdTTrTTTttRRRNNJYJvXutsTsSPUPQS@@@","sssIndex":[-2,-2301953,1065190010,1040067886,-2136350794,573737761,430719084,-1601420515,-1466943450,1114245374,689176836,152376459,-2129657820,-2080043000,4202521,671612995]},
-{"id":79514360,"title":"DEIMDHPCA","smiles":"CCN(CC)C(=O)[C@H]1CN(CC(=C1)C2=C3C=CNC3=CC=C2)C","mf":"C19H25N3O","mw":311.42201544801986,"em":311.19976243861004,"idCode":"fnsq@@DZJCHhhhddXeCDhmVsTkVjjfj@bFJFD@","sssIndex":[-525314,-1210057441,-43129113,886518753,-1831128930,-1523420148,964649524,-1740561244,1318715616,-1995497408,1100268160,39148609,118522560,-905705471,36,13107266]},
+{"id":79514360,"title":"4-Desmethylene-LSD","smiles":"CCN(CC)C(=O)[C@H]1CN(CC(=C1)C2=C3C=CNC3=CC=C2)C","mf":"C19H25N3O","mw":311.42201544801986,"em":311.19976243861004,"idCode":"fnsq@@DZJCHhhhddXeCDhmVsTkVjjfj@bFJFD@","sssIndex":[-525314,-1210057441,-43129113,886518753,-1831128930,-1523420148,964649524,-1740561244,1318715616,-1995497408,1100268160,39148609,118522560,-905705471,36,13107266]},
 {"id":79515131,"title":"Ammonium palmitate","smiles":"CCCCCCCCCCCCCCCC(=O)O.N","mf":"C16H35NO2","mw":273.4552137997985,"em":273.26677937162003,"idCode":"flq``@D`PdvjjjjcUUUUU@@@","sssIndex":[-140532334,1300530228,100929824,5767168,16778240,32768,134217729,16777216,4210688,0,0,0,0,0,128,98316]},
 {"id":79515346,"title":"Ammonium myristate","smiles":"CCCCCCCCCCCCCC(=O)[O-].[NH4+]","mf":"C14H31NO2","mw":245.4019789901049,"em":245.2354792427,"idCode":"fh~``B@`Pc`rdvjjjhuUUUT@@","sssIndex":[-140532334,1300530228,100929824,5767168,16778240,32768,134217729,16777216,4210688,0,0,0,0,0,128,98304]},
 {"id":79515747,"title":"Showdomycin","smiles":"C1=C(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O","mf":"C9H11NO6","mw":229.18710412258622,"em":229.05863707638,"idCode":"f`q`p@D@xKSoILl}lzRbcMSMUUTQbdePt@@","sssIndex":[-4097,-1122305,-1073746056,-1157923202,-171049025,1542160677,2134657769,-799903027,-53066069,122199176,3496625,135468173,-2143153148,-2061954880,543818240,557124]},

public/idcode.txt

@@ -22906,7 +22906,7 @@ eghVH@@DFCLac`DfUfUWUyeU{Qrsp[YXyj`@@Bh@@@`@@@	LGK974
 dg^D`Ca@BLddLRRVTzm@aG@Pt@	Bay 11-7082
 ebVXFD@EIGOImhPICbPrJJIQQjJHqIYQQQIGILBEUGOPDPuSP@PQDUTAAh`@	Firategrast
 fcpR@LD{KUi`BLdTTrTTTttRRRNNJYJvXutsTsSPUPQS@@@	Sipagladenant
-fnsq@@DZJCHhhhddXeCDhmVsTkVjjfj@bFJFD@	DEIMDHPCA
+fnsq@@DZJCHhhhddXeCDhmVsTkVjjfj@bFJFD@	4-Desmethylene-LSD
 flq``@D`PdvjjjjcUUUUU@@@	Ammonium palmitate
 fh~``B@`Pc`rdvjjjhuUUUT@@	Ammonium myristate
 f`q`p@D@xKSoILl}lzRbcMSMUUTQbdePt@@	Showdomycin

public/smiles.txt

@@ -22906,7 +22906,7 @@ LGK974	CC1=CC(=CN=C1C2=CC(=NC=C2)C)CC(=O)NC3=NC=C(C=C3)C4=NC=CN=C4
 Bay 11-7082	CC1=CC=C(C=C1)S(=O)(=O)/C=C/C#N
 Firategrast	CCOCC1=CC(=C(C(=C1)OC)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)C3=C(C=CC=C3F)F)OC
 Sipagladenant	CC1=NC=C(C=C1)C(=O)NC2=NC(=C(S2)C(=O)C3CCOCC3)C4=CC=CO4
-DEIMDHPCA	CCN(CC)C(=O)[C@H]1CN(CC(=C1)C2=C3C=CNC3=CC=C2)C
+4-Desmethylene-LSD	CCN(CC)C(=O)[C@H]1CN(CC(=C1)C2=C3C=CNC3=CC=C2)C
 Ammonium palmitate	CCCCCCCCCCCCCCCC(=O)O.N
 Ammonium myristate	CCCCCCCCCCCCCC(=O)[O-].[NH4+]
 Showdomycin	C1=C(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O

stats.json

@@ -3911,5 +3911,6 @@
 {"date":"2025-12-14T04:05:24.830Z","molecules":23963,"errors":41,"nogood":30,"notfound":2266,"dup":525},
 {"date":"2025-12-15T04:09:10.733Z","molecules":23967,"errors":41,"nogood":30,"notfound":2267,"dup":525},
 {"date":"2025-12-16T04:04:15.976Z","molecules":23968,"errors":43,"nogood":32,"notfound":2264,"dup":525},
-{"date":"2025-12-17T04:02:00.975Z","molecules":23969,"errors":44,"nogood":33,"notfound":2264,"dup":525}
+{"date":"2025-12-17T04:02:00.975Z","molecules":23969,"errors":44,"nogood":33,"notfound":2264,"dup":525},
+{"date":"2025-12-18T04:03:20.849Z","molecules":23969,"errors":44,"nogood":33,"notfound":2264,"dup":525}
 ]