update data

{ "date": "2024-08-07T03:37:51.506Z", "molecules": 21421, "errors": 13, "nogood": 8, "notfound": 2397, "dup": 542 }
cheminfo · Aug 7, 2024 · 7d85b22 · 7d85b22
1 parent f33a376
commit 7d85b22
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Showing 4 changed files with 16 additions and 9 deletions.
diff --git a/public/data.json b/public/data.json
@@ -1,4 +1,4 @@
-{"stats":{"date":"2024-08-06T03:37:42.652Z","molecules":21419,"errors":13,"nogood":8,"notfound":2397,"dup":542},
+{"stats":{"date":"2024-08-07T03:37:51.506Z","molecules":21421,"errors":13,"nogood":8,"notfound":2397,"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]},
@@ -3518,7 +3518,7 @@
 {"id":3754494,"title":"Cyclopentadienyl radical","smiles":"[CH]1C=CC=C1","mf":"C5H5","mw":65.09338325395512,"em":65.03912516115,"idCode":"gKP@Di\\YZ@_uB`","sssIndex":[1099169792,0,0,8388608,-2147483648,0,2359296,-2147483644,0,0,0,0,0,0,0,0]},
 {"id":3755288,"title":"Uranium trioxide","smiles":"O=[U](=O)=O","mf":"O3U","mw":286.02712523461224,"em":286.03553225870996,"idCode":"gCahHlCjNj@@","sssIndex":[285212672,0,0,0,0,0,0,0,0,0,0,0,0,32768,0,256]},
 {"id":3755309,"title":"Isopropyl acetate","smiles":"CC(OC(C)C)=O","mf":"C5H10O2","mw":102.13189687287057,"em":102.06807956143999,"idCode":"gNp`@df^Zj@@","sssIndex":[-68276397,1107296769,9441344,1024,1140850688,32,0,35651584,0,67108864,0,0,0,0,0,0]},
-{"id":3755370,"title":"URB597","smiles":"O=C(NC1CCCCC1)OC2=CC=CC(C3=CC=CC(C(N)=O)=C3)=C2","mf":"C20H22N2O3","mw":338.4010357197785,"em":338.16304257663,"idCode":"fi{Q`@LC@cnQQIQQIISZEJZZ}XIVmTEATPACD@@@","sssIndex":[-1025,-1073874977,533682394,863119628,-2061547520,1267990531,-1662255088,572539904,545261923,73728,67903616,2103328,-1610596344,1145569280,-2147483648,137887936]},
+{"id":3755370,"title":"EX-597","smiles":"O=C(NC1CCCCC1)OC2=CC=CC(C3=CC=CC(C(N)=O)=C3)=C2","mf":"C20H22N2O3","mw":338.4010357197785,"em":338.16304257663,"idCode":"fi{Q`@LC@cnQQIQQIISZEJZZ}XIVmTEATPACD@@@","sssIndex":[-1025,-1073874977,533682394,863119628,-2061547520,1267990531,-1662255088,572539904,545261923,73728,67903616,2103328,-1610596344,1145569280,-2147483648,137887936]},
 {"id":3755484,"title":"Spiperone","smiles":"c1ccc(cc1)N2CNC(=O)C23CCN(CC3)CCCC(=O)c4ccc(cc4)F","mf":"C23H26FN3O2","mw":395.4707078760649,"em":395.20090525314004,"idCode":"ek`\\DH@CDnaF`ICHhdlideDehhhiTjF@hjnmch@Ijjjjf@@h@@@","sssIndex":[-525313,-1073742369,-1052933,2121792510,-1097990917,-6863012,-1092659926,1822941244,-1566375549,-119732282,-1550765977,-1551350902,658551136,820268176,805310496,-1979185088]},
 {"id":3755645,"title":"Raclopride","smiles":"Clc1c(O)c(c(OC)c(Cl)c1)C(=O)NC[C@H]2N(CC)CCC2","mf":"C15H20Cl2N2O3","mw":347.2373498932067,"em":346.08509787617004,"idCode":"ff}Qa@KAIhpHaTQdTTRTVTjTTVXIIXHHjZjjbaz@@","sssIndex":[-1025,-1074004001,-739284833,1269848445,-1299019776,-911134582,-518002172,67439904,2067269955,271606784,-2047210367,178299904,-1603239928,1241645202,806355200,1359511620]},
 {"id":3756123,"title":"Flupentixol","smiles":"FC(F)(F)c2cc1C(\\c3c(Sc1cc2)cccc3)=C/CCN4CCN(CCO)CC4","mf":"C23H25F3N2OS","mw":434.51825271783207,"em":434.1639690967701,"idCode":"eghTHB@Jek`@aJPrdBiCIEEEDdelliEXdleQqIYhyLmPA@BEUUUUTDAAh`","sssIndex":[-8211,-1211531938,1902952597,1102098853,-1710096316,-1876940728,866624532,-1878455292,1125646336,2228240,312388,444893200,1075151368,1476526080,262146,-1946122236]},
@@ -14233,7 +14233,7 @@
 {"id":40532270,"title":"Harmol","smiles":"CC1=C2C(=C3C=CC(=O)C=C3N2)C=CN1","mf":"C12H10N2O","mw":198.22104964859062,"em":198.07931295073,"idCode":"foQQ@@FF@drmjltxJQgMKTmST@@","sssIndex":[-3677222,910460161,403521544,545402880,-2139095036,18874368,825491972,-1610612724,135266304,35782690,3424256,134549504,-2146434976,262144,4194304,524352]},
 {"id":40532310,"title":"Vasicine","smiles":"C1CN2CC3=CC=CC=C3N=C2C1O","mf":"C11H12N2O","mw":188.22619525996691,"em":188.09496301519002,"idCode":"fgAQ@@BT@dsJ}kQ`iFmTuP@T@@@","sssIndex":[-17,-8946205,-66621601,1031803741,-1024943980,396507400,538395308,402653609,169418761,171197540,143196449,843063362,1146126864,134553600,541599744,1073774596]},
 {"id":40532337,"title":"Vasicinone","smiles":"C1CN2C(=NC3=CC=CC=C3C2=O)[C@H]1O","mf":"C11H10N2O2","mw":202.20971867617368,"em":202.0742275703,"idCode":"foQP`@DBAYIfYe_XJRcNZhF`bbDd@","sssIndex":[-1,-8913437,-66621601,1031803741,-756508524,396507400,541016748,402653609,437856299,456410212,163381665,843329606,-464485744,134553600,541599744,1073774596]},
-{"id":40541446,"title":"NSI-189","smiles":"CC(C)CCNC1=C(C=CC=N1)C(=O)N2CCN(CC2)CC3=CC=CC=C3","mf":"C22H30N4O","mw":366.50063011995024,"em":366.24196160419,"idCode":"fmwI@@DJuXFQQQQIQKKYIQQHrlYtumTEDQUPTA@@@","sssIndex":[-525314,-1629880893,1885684443,227807533,-1971283968,-2101997560,26108428,270624,723060738,3424512,26747372,142681091,-2079293440,134479888,8448,-1073217471]},
+{"id":40541446,"title":"ALTO-100","smiles":"CC(C)CCNC1=C(C=CC=N1)C(=O)N2CCN(CC2)CC3=CC=CC=C3","mf":"C22H30N4O","mw":366.50063011995024,"em":366.24196160419,"idCode":"fmwI@@DJuXFQQQQIQKKYIQQHrlYtumTEDQUPTA@@@","sssIndex":[-525314,-1629880893,1885684443,227807533,-1971283968,-2101997560,26108428,270624,723060738,3424512,26747372,142681091,-2079293440,134479888,8448,-1073217471]},
 {"id":40560249,"title":"Bacillibactin","smiles":"C[C@@H]1[C@@H](C(=O)O[C@@H]([C@@H](C(=O)O[C@@H]([C@@H](C(=O)O1)NC(=O)CNC(=O)c2cccc(c2O)O)C)NC(=O)CNC(=O)c3cccc(c3O)O)C)NC(=O)CNC(=O)c4cccc(c4O)O","mf":"C39H42N6O18","mw":882.781719549421,"em":882.2555585325001,"idCode":"gorE`d@@JA`ilNZ`BAPxRYJgQxRYBgTXlvWWlbbTTRbfbrfTTrvRbQbbbbvffTQfaabtZSEWkMvOOfjjjijZYjjZ`YhHHhF`HH`FFBDHpWAMEL`@","sssIndex":[-1,-1,-1107296386,-1074038917,-56641605,1601928503,-31700250,2000054027,-592564272,-600258358,456333456,884089636,-1307565048,1191183692,1084361224,1879605316]},
 {"id":40561479,"title":"Bismuth hydroxide","smiles":"[OH-].[OH-].[OH-].[Bi+3]","mf":"H3BiO3","mw":260.00243613512214,"em":259.9886180554,"idCode":"gBAhXlLh[NW[`@@","sssIndex":[268435456,0,0,0,0,0,0,0,0,0,0,0,0,0,0,256]},
 {"id":40571500,"title":"PNU-181731","smiles":"C12=CC=CC=C1N3C(CCNCC3)=C2","mf":"C12H14N2","mw":186.25340774049545,"em":186.11569846008,"idCode":"fgAP@@@FRifUuHqUmFjAhJH`@@","sssIndex":[-268961298,-1747059383,1833780895,686961417,-2113294124,-2127155192,807871036,-1199243100,-2137522048,35389472,270344,60053570,1067908,134479872,16782336,1074266178]},
@@ -21418,7 +21418,9 @@
 {"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":77530881,"title":"Frontalin","smiles":"C[C@@]12CCC[C@@](O1)(OC2)C","mf":"C8H14O2","mw":142.19586757929943,"em":142.09937969036,"idCode":"detD@@qJZZ|yijjjiHbP@","sssIndex":[-17215771,-374711558,-2080723696,-2110943662,1766064649,1749073972,75505025,5276224,4194320,603985408,268435460,-2147483648,134217728,6307840,536870976,0]},
-{"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]}
+{"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]},
+{"id":77549272,"title":"1-Fluorobutane","smiles":"CCCCF","mf":"C4H9F","mw":76.11281353617298,"em":76.0688284528,"idCode":"gJPHAHIJuP@","sssIndex":[-426770432,134217728,0,0,0,0,0,0,0,0,0,0,0,0,0,2048]},
+{"id":77552742,"title":"1-Fluorohexane","smiles":"CCCCCCF","mf":"C6H13F","mw":104.16604834586659,"em":104.10012858172,"idCode":"gNpHAHIJkUT@@","sssIndex":[-426704768,150994944,33554432,0,16777216,0,0,0,0,0,0,0,0,0,0,2048]}
 ],"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
@@ -3516,7 +3516,7 @@ egdP@@@LdRbbbbRbRVVITRRcefPURSQuwP@@@@AAp@@@@@@	9,10-Bis(phenylethynyl)anthracen
 gKP@Di\YZ@_uB`	Cyclopentadienyl radical
 gCahHlCjNj@@	Uranium trioxide
 gNp`@df^Zj@@	Isopropyl acetate
-fi{Q`@LC@cnQQIQQIISZEJZZ}XIVmTEATPACD@@@	URB597
+fi{Q`@LC@cnQQIQQIISZEJZZ}XIVmTEATPACD@@@	EX-597
 ek`\DH@CDnaF`ICHhdlideDehhhiTjF@hjnmch@Ijjjjf@@h@@@	Spiperone
 ff}Qa@KAIhpHaTQdTTRTVTjTTVXIIXHHjZjjbaz@@	Raclopride
 eghTHB@Jek`@aJPrdBiCIEEEDdelliEXdleQqIYhyLmPA@BEUUUUTDAAh`	Flupentixol
@@ -14231,7 +14231,7 @@ ff}ab@KDddDPdsJnnkL{AEkAAEUTD@@@@	25C-NBOH
 foQQ@@FF@drmjltxJQgMKTmST@@	Harmol
 fgAQ@@BT@dsJ}kQ`iFmTuP@T@@@	Vasicine
 foQP`@DBAYIfYe_XJRcNZhF`bbDd@	Vasicinone
-fmwI@@DJuXFQQQQIQKKYIQQHrlYtumTEDQUPTA@@@	NSI-189
+fmwI@@DJuXFQQQQIQKKYIQQHrlYtumTEDQUPTA@@@	ALTO-100
 gorE`d@@JA`ilNZ`BAPxRYJgQxRYBgTXlvWWlbbTTRbfbrfTTrvRbQbbbbvffTQfaabtZSEWkMvOOfjjjijZYjjZ`YhHHhF`HH`FFBDHpWAMEL`@	Bacillibactin
 gBAhXlLh[NW[`@@	Bismuth hydroxide
 fgAP@@@FRifUuHqUmFjAhJH`@@	PNU-181731
@@ -21417,3 +21417,5 @@ gJ@KPaQBPQ``a@vZfsE`@@	Dysprosium(III) sulfide
 fhi``@@`]dbbbRRfLHmJmP@@DUa@r@@	3-Phenoxymandelonitrile
 detD@@qJZZ|yijjjiHbP@	Frontalin
 ekhXB@@A`DOIlbbTTRRVVbRRbTJTlL\BRZVzFZ`hFJjHJbbBpHad\P@	Benzgalantamine
+gJPHAHIJuP@	1-Fluorobutane
+gNpHAHIJkUT@@	1-Fluorohexane
diff --git a/public/smiles.txt b/public/smiles.txt
@@ -3516,7 +3516,7 @@ Proxymetacaine	O=C(OCCN(CC)CC)c1ccc(OCCC)c(c1)N
 Cyclopentadienyl radical	[CH]1C=CC=C1
 Uranium trioxide	O=[U](=O)=O
 Isopropyl acetate	CC(OC(C)C)=O
-URB597	O=C(NC1CCCCC1)OC2=CC=CC(C3=CC=CC(C(N)=O)=C3)=C2
+EX-597	O=C(NC1CCCCC1)OC2=CC=CC(C3=CC=CC(C(N)=O)=C3)=C2
 Spiperone	c1ccc(cc1)N2CNC(=O)C23CCN(CC3)CCCC(=O)c4ccc(cc4)F
 Raclopride	Clc1c(O)c(c(OC)c(Cl)c1)C(=O)NC[C@H]2N(CC)CCC2
 Flupentixol	FC(F)(F)c2cc1C(\c3c(Sc1cc2)cccc3)=C/CCN4CCN(CCO)CC4
@@ -14231,7 +14231,7 @@ Marinone	CC1=C[C@H]2[C@@H](CC1)[C@](OC3=C2C(=O)C4=C(C3=O)C(=CC(=C4Br)O)O)(C)CCC=
 Harmol	CC1=C2C(=C3C=CC(=O)C=C3N2)C=CN1
 Vasicine	C1CN2CC3=CC=CC=C3N=C2C1O
 Vasicinone	C1CN2C(=NC3=CC=CC=C3C2=O)[C@H]1O
-NSI-189	CC(C)CCNC1=C(C=CC=N1)C(=O)N2CCN(CC2)CC3=CC=CC=C3
+ALTO-100	CC(C)CCNC1=C(C=CC=N1)C(=O)N2CCN(CC2)CC3=CC=CC=C3
 Bacillibactin	C[C@@H]1[C@@H](C(=O)O[C@@H]([C@@H](C(=O)O[C@@H]([C@@H](C(=O)O1)NC(=O)CNC(=O)c2cccc(c2O)O)C)NC(=O)CNC(=O)c3cccc(c3O)O)C)NC(=O)CNC(=O)c4cccc(c4O)O
 Bismuth hydroxide	[OH-].[OH-].[OH-].[Bi+3]
 PNU-181731	C12=CC=CC=C1N3C(CCNCC3)=C2
@@ -21417,3 +21417,5 @@ 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
 Frontalin	C[C@@]12CCC[C@@](O1)(OC2)C
 Benzgalantamine	COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)c4ccccc4)C=C[C@@]31CCN(C)C2
+1-Fluorobutane	CCCCF
+1-Fluorohexane	CCCCCCF
diff --git a/stats.json b/stats.json
@@ -3441,5 +3441,6 @@
 {"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":"2024-08-05T03:37:57.502Z","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":"2024-08-06T03:37:42.652Z","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}
 ]