From 7223d8d5af743ff1823e42fd467e35f09d0a0885 Mon Sep 17 00:00:00 2001 From: cheminfo bot Date: Sat, 13 Jul 2024 03:36:37 +0000 Subject: [PATCH] update data { "date": "2024-07-13T03:36:36.548Z", "molecules": 21341, "errors": 12, "nogood": 8, "notfound": 2392, "dup": 544 } --- public/data.json | 24 ++++++++++++++---------- public/idcode.txt | 18 +++++++++++------- public/smiles.txt | 20 ++++++++++++-------- stats.json | 3 ++- 4 files changed, 39 insertions(+), 26 deletions(-) diff --git a/public/data.json b/public/data.json index 6128f27d..a2b255e6 100644 --- a/public/data.json +++ b/public/data.json @@ -1,4 +1,4 @@ -{"stats":{"date":"2024-07-12T03:37:14.041Z","molecules":21337,"errors":12,"nogood":8,"notfound":2392,"dup":546}, +{"stats":{"date":"2024-07-13T03:36:36.548Z","molecules":21341,"errors":12,"nogood":8,"notfound":2392,"dup":544}, "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]}, @@ -1572,7 +1572,8 @@ {"id":1380521,"title":"Dulcin","smiles":"CCOC1=CC=C(C=C1)NC(=O)N","mf":"C9H12N2O2","mw":180.20412839081473,"em":180.08987763476,"idCode":"dkmD@DpERYyWTYZ`@j@@","sssIndex":[-45173480,39125761,1048704,1073750016,-2147483648,262658,6815760,134219776,32,0,67371008,18448,8388610,262144,-2147418112,35127488]}, {"id":1380687,"title":"Alitame","smiles":"O=C(NC1C(SC1(C)C)(C)C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C","mf":"C14H25N3O4S","mw":331.4313381434255,"em":331.15657747172,"idCode":"ffmpR@AFbkqZ`BLdTbbZfbttrbLUUUMTuSRMHL@@","sssIndex":[-4097,-1122817,-1074790552,1048574586,1020132795,1602831637,-1374136470,1634529289,-1803286763,-130022463,304156817,545259820,4202560,2113540,1074266152,1671372]}, {"id":1380687,"title":"Alitame","smiles":"CC(C(=O)NC1C(SC1(C)C)(C)C)NC(=O)C(CC(=O)O)N","mf":"C14H25N3O4S","mw":331.4313381434255,"em":331.15657747172,"idCode":"ffmpR@AFbkqZ`BLdTbbZfbttrbLUUUMTuSP@@","sssIndex":[-4097,-1122817,-1074790552,1048574586,1020132795,1602831637,-1374136470,1634529289,-1803286763,-130022463,304156817,545259820,4202560,2113540,1074266152,1671372]}, -{"id":1382162,"title":"Manganese(II) chloride","smiles":"Cl[Mn]Cl","mf":"Cl2Mn","mw":125.84391907521601,"em":124.87574927399999,"idCode":"eMCBXhabHz@","sssIndex":[-2013265920,0,0,0,0,128,0,0,0,0,0,0,0,0,0,16640]}, +{"id":1382162,"title":"Manganese(II) chloride","smiles":"[Mn+2].[Cl-].[Cl-]","mf":"Cl2Mn","mw":125.84391907521601,"em":124.87574927399999,"idCode":"eLCrXhabA[g`@","sssIndex":[0,0,0,0,0,128,0,0,0,0,0,0,0,0,0,256]}, +{"id":1382162,"title":"Manganese(II) chloride","smiles":"Cl[Mn-4]([OH2+])(Cl)([OH2+])([OH2+])[OH2+]","mf":"H8Cl2MnO4","mw":197.90506480493534,"em":196.91800801012,"idCode":"gNp]\\ZqLRHTPBtf[KfOzj`@","sssIndex":[-1742733311,0,1073741824,32768,0,128,1024,0,0,0,0,0,0,0,0,49412]}, {"id":1382245,"title":"Dysprosium(III) chloride","smiles":"Cl[Dy](Cl)Cl","mf":"Cl3Dy","mw":268.858285567248,"em":268.835739946,"idCode":"gC`B@aRHTQhbOT@@","sssIndex":[-2011168767,0,1073741824,0,0,128,0,0,0,0,0,0,0,0,0,16640]}, {"id":1382377,"title":"Butyrylcholine","smiles":"O=C(CCC)OCC[N+](C)(C)C","mf":"C9H20NO2","mw":174.2609512118151,"em":174.14940388816999,"idCode":"dcvDBAAAeIeUzZjjh@@","sssIndex":[-4642,-540225931,1293455673,940213256,593456,-2147481568,0,588546560,-2147483646,4194304,0,-2147483648,1342177280,24,8388608,0]}, {"id":1385625,"title":"Isoquinoline","smiles":"C1(C=NC=C2)=C2C=CC=C1","mf":"C9H7N","mw":129.15891156045348,"em":129.05784923004,"idCode":"dev@@@Re[TjFP@@@@@","sssIndex":[16814080,0,4,0,-2147483648,0,0,0,0,0,256,0,0,0,0,1]}, @@ -1691,7 +1692,8 @@ {"id":1558266,"title":"Acetylacetone","smiles":"O=C(C)CC(=O)C","mf":"C5H8O2","mw":100.11601536475901,"em":100.05242949698001,"idCode":"gNp`ATf^Zf@@","sssIndex":[1938039570,134217856,33554464,2048,1024,0,2097152,0,32,0,16,0,32,0,0,0]}, {"id":1558266,"title":"Acetylacetone","smiles":"CC(O)=CC(=O)C","mf":"C5H8O2","mw":100.11601536475901,"em":100.05242949698001,"idCode":"gNp`ATf^ZZ@@","sssIndex":[-779221488,1073741824,0,8388608,-2147483644,0,262148,-2147483644,0,2097184,0,0,1048608,0,0,32772]}, {"id":1558454,"title":"Phosalone","smiles":"Clc2ccc1c(OC(=O)N1CSP(=S)(OCC)OCC)c2","mf":"C12H15ClNO4PS2","mw":367.80853937366066,"em":366.98686499537996,"idCode":"fjm`P`ILUxHH`pQ[p\\DILkZnmZmNBe@DTuMUQ@@@","sssIndex":[-8389121,-2013274273,-302072161,2129863295,-1707099911,-868870506,1567268894,982329488,-1484615454,410902794,374222408,20207950,44059026,9700368,-2028661503,1679836160]}, -{"id":1558612,"title":"Nickel(II) chloride","smiles":"Cl[Ni]Cl","mf":"Cl2Ni","mw":129.59922227516364,"em":127.87304777399999,"idCode":"eMC@xhabHz@","sssIndex":[-2013265920,0,0,0,0,128,0,0,0,0,0,0,0,0,0,16640]}, +{"id":1558612,"title":"Nickel(II) chloride","smiles":"[Ni+2].[Cl-].[Cl-]","mf":"Cl2Ni","mw":129.59922227516364,"em":127.87304777399999,"idCode":"eLCpxhabA[g`@","sssIndex":[0,0,0,0,0,128,0,0,0,0,0,0,0,0,0,256]}, +{"id":1558612,"title":"Nickel(II) chloride","smiles":"Cl[Ni-4](Cl)([OH2+])([OH2+])([OH2+])[OH2+].O.O","mf":"H12Cl2NiO6","mw":237.69094086974263,"em":235.93643587818,"idCode":"diXFrlJfxPNHbDb@KIJZeic|jj@@","sssIndex":[-1742733311,0,1073741824,32768,0,128,1024,0,0,0,0,0,0,0,0,49412]}, {"id":1558629,"title":"Iron(II) chloride","smiles":"Cl[Fe]Cl","mf":"Cl2Fe","mw":126.7510195990819,"em":125.872641694,"idCode":"eMCAXhabHz@","sssIndex":[-2013265920,0,0,0,0,128,0,0,0,0,0,0,0,0,0,16640]}, {"id":1558629,"title":"Iron(II) chloride","smiles":"Cl[Fe-4](Cl)([OH2+])([OH2+])([OH2+])[OH2+]","mf":"H8Cl2FeO4","mw":198.81216532880123,"em":197.91490043011999,"idCode":"gNp]\\ZplRHTPBtf[KfOzj`@","sssIndex":[-1742733311,0,1073741824,32768,0,128,1024,0,0,0,0,0,0,0,0,49412]}, {"id":1559276,"title":"Isoxathion","smiles":"S=P(Oc2noc(c1ccccc1)c2)(OCC)OCC","mf":"C13H16NO4PS","mw":313.3094910357166,"em":313.05376617121004,"idCode":"fbu`Q@AHpPp@bGadTbRTRRjbRMYNVjijf@B@@@","sssIndex":[-8389145,1177871883,1553858632,998253832,-1767374828,1109393408,1365524484,-2144796408,1511037984,2228260,18090240,1075123201,-2079325692,-2146430976,39845888,17410]}, @@ -3739,7 +3741,8 @@ {"id":4167400,"title":"Rubidium fluoride","smiles":"[Rb+].[F-]","mf":"FRb","mw":104.46606675834973,"em":103.91019290063,"idCode":"eDARdi@fx@@","sssIndex":[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2304]}, {"id":4167607,"title":"1,5-Cyclooctadiene","smiles":"C1CC=CCCC=C1","mf":"C8H12","mw":108.18117622255131,"em":108.09390038676,"idCode":"daD@@DiUVyjjP@","sssIndex":[1636040960,134217728,0,8388608,-2147483648,0,16777216,-2147483636,0,0,0,65664,0,0,0,0]}, {"id":4168319,"title":"Hesperidin","smiles":"O=C4c5c(O)cc(O[C@@H]2O[C@H](CO[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C)[C@@H](O)[C@H](O)[C@H]2O)cc5O[C@H](c3ccc(OC)c(O)c3)C4","mf":"C28H34O15","mw":610.5616646112576,"em":610.18977038937,"idCode":"em_PO@@@NIOLjnigo`TZYU\\bbbTTVLRRTtrTRfrJbTTrXxTLbJVNYyZBbHBBbjjjjjjj`kQaIIiCQYGJEXheLsf@@","sssIndex":[-32777,-272892161,-1275154434,-877039617,-36245655,1518335606,1472506054,1425022814,830277210,-1800277994,2010823710,1747091856,680591672,171972354,-852164589,289439748]}, -{"id":4168493,"title":"Chromium(II) chloride","smiles":"Cl[Cr]Cl","mf":"Cl2Cr","mw":122.90200692064971,"em":121.87821159399999,"idCode":"eMC@XhabHz@","sssIndex":[-2013265920,0,0,0,0,128,0,0,0,0,0,0,0,0,0,16640]}, +{"id":4168493,"title":"Chromium(II) chloride","smiles":"[Cr+2].[Cl-].[Cl-]","mf":"Cl2Cr","mw":122.90200692064971,"em":121.87821159399999,"idCode":"eLCpXhabA[g`@","sssIndex":[0,0,0,0,0,128,0,0,0,0,0,0,0,0,0,256]}, +{"id":4168493,"title":"Chromium(II) chloride","smiles":"Cl[Cr-4](Cl)([OH2+])([OH2+])([OH2+])[OH2+]","mf":"H8Cl2CrO4","mw":194.96315265036904,"em":193.92047033012,"idCode":"gNp]\\ZpLRHTPBtf[KfOzj`@","sssIndex":[-1742733311,0,1073741824,32768,0,128,1024,0,0,0,0,0,0,0,0,49412]}, {"id":4169687,"title":"Pralidoxime","smiles":"ON=Cc1cccc[n+]1C","mf":"C7H9N2O","mw":137.15942941085862,"em":137.0714879185,"idCode":"deUHBHHBeIVYQfXB@@@","sssIndex":[1359122440,0,0,8388864,-2145386496,0,262148,0,524288,0,256,0,1049088,0,0,49157]}, {"id":4171738,"title":"Silver(I,III) oxide","smiles":"[Ag]O[Ag].O=[Ag]O[Ag]=O","mf":"Ag4O4","mw":495.4702182355011,"em":491.60002487828,"idCode":"daXBHHPfCtstkt{tRmMZZ@@","sssIndex":[-1727660032,33554432,268435456,0,2097152,0,2097152,0,4128,0,262144,0,0,0,0,16640]}, {"id":4173451,"title":"S-Allylcysteine","smiles":"O=C(O)[C@@H](N)CSC\\C=C","mf":"C6H11NO2S","mw":161.22206414123445,"em":161.0510497725,"idCode":"defD`FFPBLdRRaeTttD`@","sssIndex":[-4105,-182004704,-1274594528,-2076106672,-2139056126,335546368,-1879031808,285736960,139520,0,134217728,68157440,33562624,0,0,1147020]}, @@ -4049,8 +4052,8 @@ {"id":4740956,"title":"Vanadocene dichloride","smiles":"[cH-]1cccc1.[cH-]1cccc1.Cl[V+2]Cl","mf":"C10H10Cl2V","mw":252.03410671055127,"em":250.9599127263,"idCode":"dkL@s@zHbDb@WnOldAbPLR[mN`@@@@@","sssIndex":[-1996488704,0,0,0,-2147483648,128,0,0,0,0,0,0,0,0,0,16640]}, {"id":4741148,"title":"Vanadium tetrachloride","smiles":"Cl[V](Cl)(Cl)Cl","mf":"Cl4V","mw":192.75321536785702,"em":190.819367768,"idCode":"gJPJAtRHTQh`qD_U@@","sssIndex":[-2011168767,0,1073741824,32768,0,128,1024,0,0,0,0,0,0,0,0,16640]}, {"id":4742391,"title":"Sodium hexanitritocobaltate(III)","smiles":"[Na+].[Na+].[Na+].O=[N+]([O-])[Co-3]([N+]([O-])=O)([N+](=O)[O-])([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O","mf":"CoN6Na3O12","mw":403.93558049649414,"em":403.85992159742,"idCode":"ffiXX`XHpRcNBdkQkN|FJP[F]@naWPATIQNIIMIYHnUqn]p^SvYKMYRjifYfXBjifYfX@@","sssIndex":[-1082728093,36044803,-192806400,100704256,580911104,1409417216,2098432,0,33722400,537133568,266240,512,128,270532608,33554432,49920]}, -{"id":4742670,"title":"Vanadium(III) chloride","smiles":"[V+3].[Cl-].[Cl-].[Cl-]","mf":"Cl3V","mw":157.30027778524902,"em":155.85051508599997,"idCode":"gB@BQtRHTQh`[NW[`@@","sssIndex":[0,0,0,0,0,128,0,0,0,0,0,0,0,0,0,256]}, -{"id":4742670,"title":"Vanadium(III) chloride","smiles":"O.O.O.O.O.O.[Cl-].[Cl-].[Cl-].[V+3]","mf":"H12Cl3O6V","mw":265.391996379828,"em":263.91390319018,"idCode":"de@FHbinFPzHbDbLb@vNSlx@@","sssIndex":[268435456,0,0,0,0,128,0,0,0,0,0,0,0,0,0,256]}, +{"id":4742670,"title":"Vanadium(III) chloride","smiles":"Cl[V](Cl)Cl","mf":"Cl3V","mw":157.30027778524902,"em":155.85051508599997,"idCode":"gC`BAtRHTQhbOT@@","sssIndex":[-2011168767,0,1073741824,0,0,128,0,0,0,0,0,0,0,0,0,16640]}, +{"id":4742670,"title":"Vanadium(III) chloride","smiles":"Cl[V-3](Cl)([OH2+])([OH2+])([OH2+])[OH2+].[Cl-].O.O","mf":"H12Cl3O6V","mw":265.391996379828,"em":263.91390319018,"idCode":"deXFIlJfFPzHbDbNb@kIJZei{hEUP@@","sssIndex":[-1742733311,0,1073741824,32768,0,128,1024,0,0,0,0,0,0,0,0,49412]}, {"id":4746146,"title":"Pentetic acid","smiles":"C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O","mf":"C14H23N3O10","mw":393.34709877509647,"em":393.13834395028,"idCode":"fmkph@BZRADeAct\\uyELhdhcDeDXdhhuUSUTuULp@@","sssIndex":[-8393218,-707994274,1433178193,7344164,243302432,-2113927160,1241661442,81920,33562624,2058,64,276824064,1140891648,0,0,536969228]}, {"id":4746264,"title":"Uranium pentafluoride","smiles":"[U+5].[F-].[F-].[F-].[F-].[F-]","mf":"F5U","mw":333.0209262753074,"em":333.04280421365,"idCode":"gF@Fp]RPTai@rEdA\\y]nOW`@@","sssIndex":[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2304]}, {"id":4753858,"title":"Molybdenum(V) chloride","smiles":"Cl[Mo](Cl)(Cl)(Cl)Cl","mf":"Cl5Mo","mw":273.224476454228,"em":272.74966823,"idCode":"gGPF@jRHTQh`qEbHUP@","sssIndex":[-2011168767,0,1073741824,32768,0,128,1024,0,0,0,0,0,0,0,0,16640]}, @@ -4217,8 +4220,8 @@ {"id":5079429,"title":"Zinc hydroxide","smiles":"[Zn+2].[OH-].[OH-]","mf":"H2O2Zn","mw":99.39247388627311,"em":97.93462131359999,"idCode":"eLFyG`Vyx@@","sssIndex":[268435456,0,0,0,0,0,0,0,0,0,0,0,0,0,0,256]}, {"id":5079513,"title":"Zinc nitride","smiles":"[N-]=[Zn].[N-]=[Zn].[Zn+2]","mf":"N2Zn3","mw":224.14675401146656,"em":219.79357403886002,"idCode":"gJdMi`|IxKqNwETcE@@","sssIndex":[16809984,0,0,0,0,0,0,0,0,0,0,0,0,0,0,262400]}, {"id":5079665,"title":"Yttrium(III) fluoride","smiles":"F[Y](F)F","mf":"F3Y","mw":145.90104978819,"em":145.90104978819,"idCode":"gC`BArRPTaiBOT@@","sssIndex":[-2011168767,0,1073741824,0,0,0,0,0,0,0,0,0,0,0,0,18688]}, -{"id":5079810,"title":"Yttrium(III) chloride","smiles":"Cl[Y](Cl)Cl","mf":"Cl3Y","mw":195.264653047824,"em":193.81239834599998,"idCode":"gC`BArRHTQhbOT@@","sssIndex":[-2011168767,0,1073741824,0,0,128,0,0,0,0,0,0,0,0,0,16640]}, -{"id":5079810,"title":"Yttrium(III) chloride","smiles":"O.O.O.O.O.O.Cl[Y](Cl)Cl","mf":"H12Cl3O6Y","mw":303.356371642403,"em":301.87578645018,"idCode":"depFHBinFPyHbDbLbHxEP@@","sssIndex":[-1742733311,0,1073741824,0,0,128,0,0,0,0,0,0,0,0,0,16640]}, +{"id":5079810,"title":"Yttrium(III) chloride","smiles":"[Y+3].[Cl-].[Cl-].[Cl-]","mf":"Cl3Y","mw":195.264653047824,"em":193.81239834599998,"idCode":"gB@BQrRHTQh`[NW[`@@","sssIndex":[0,0,0,0,0,128,0,0,0,0,0,0,0,0,0,256]}, +{"id":5079810,"title":"Yttrium(III) chloride","smiles":"[OH2+][Y-3]([OH2+])([OH2+])([OH2+])([OH2+])[OH2+].[Cl-].[Cl-].[Cl-]","mf":"H12Cl3O6Y","mw":303.356371642403,"em":301.87578645018,"idCode":"deXFIXSBi`yNbAbIb@jIR\\dijVgnGizOqUT@@","sssIndex":[-1742733311,0,1073741824,32768,0,128,1024,0,0,0,0,0,0,0,0,49412]}, {"id":5079960,"title":"Yttrium(III) bromide","smiles":"Br[Y](Br)Br","mf":"Br3Y","mw":328.61642364153,"em":325.6608531,"idCode":"gC`BArSDVIlROT@@","sssIndex":[-2011168767,0,1073741824,0,0,0,0,0,0,0,0,0,0,0,0,17664]}, {"id":5080071,"title":"Ytterbium(III) fluoride","smiles":"F[Yb](F)F","mf":"F3Yb","mw":230.04935965450701,"em":230.93407588819,"idCode":"gC`B@qRPTaiBOT@@","sssIndex":[-2011168767,0,1073741824,0,0,0,0,0,0,0,0,0,0,0,0,18688]}, {"id":5080163,"title":"Ytterbium(III) chloride","smiles":"Cl[Yb](Cl)Cl","mf":"Cl3Yb","mw":279.412962914141,"em":278.845424446,"idCode":"gC`B@qRHTQhbOT@@","sssIndex":[-2011168767,0,1073741824,0,0,128,0,0,0,0,0,0,0,0,0,16640]}, @@ -4860,6 +4863,7 @@ {"id":6308575,"title":"Creatine methyl ester","smiles":"O=C(OC)CN(C(=[N@H])N)C","mf":"C5H11N3O2","mw":145.15994726126377,"em":145.08512660696,"idCode":"degD@JFPQIeyfji`@","sssIndex":[-8393218,-682698943,-66055591,1011024904,109580288,67111169,16392,1107574792,-2147475456,262272,256,536870914,1140858880,67108872,8192,34865312]}, {"id":6317357,"title":"Gallium(III) chloride","smiles":"Cl[Ga](Cl)Cl","mf":"Cl3Ga","mw":176.08187882041761,"em":173.83213154599997,"idCode":"gC`BA|RHTQhbOT@@","sssIndex":[-2011168767,0,1073741824,0,0,128,0,0,0,0,0,0,0,0,0,16640]}, {"id":6317357,"title":"Gallium(III) chloride","smiles":"Cl[Ga-]1(Cl)[Cl+][Ga-]([Cl+]1)(Cl)Cl","mf":"Cl6Ga2","mw":352.16375764083523,"em":347.66426309199994,"idCode":"daD@D`~HbDbLbBbJ~FbNb@zIRZ{IIEXeUUT@@","sssIndex":[-1368373183,2228288,1082138624,32768,4194304,128,1024,0,0,536871424,0,-2143289344,0,2113536,0,16640]}, +{"id":6317357,"title":"Gallium(III) chloride","smiles":"Cl[Ga-](Cl)(Cl)[OH2+]","mf":"H2Cl3GaO","mw":194.09716525284742,"em":191.84269623003001,"idCode":"gJQBbObQBbMDCcL_U@@","sssIndex":[-1742733311,0,1073741824,32768,0,128,1024,0,0,0,0,0,0,0,0,49412]}, {"id":6319488,"title":"Glutaconic acid","smiles":"O=C(O)\\C=C\\CC(=O)O","mf":"C5H6O4","mw":130.098943705284,"em":130.02660867166,"idCode":"diDB@@SaR[UfffBL`","sssIndex":[-175233776,1074004000,268439840,8396800,-2147483648,0,19136512,-2130706428,135266336,0,0,134480896,-2147483648,4096,0,98316]}, {"id":6320556,"title":"Chlordiazepoxide","smiles":"ClC1=CC2=C(N=C(NC)C[N+]([O-])=C2C3=CC=CC=C3)C=C1","mf":"C16H14ClN3O","mw":299.75539704580854,"em":299.08253976608,"idCode":"fj}qBBAJShDPJ]]dTRTtRbbJRuNF}GL@PuPHQD@@@","sssIndex":[-2624754,910532608,469827588,1891639681,-2135293948,2105728,270827540,134218756,135827488,36307104,536903936,8650816,3408390,1208360960,37756928,67682368]}, {"id":6329568,"title":"Oleoyl-estrone","smiles":"CCCCCCCC\\C=C/CCCCCCCC(=O)c3cc(O)cc4CC[C@@H]2[C@H](CC[C@]1(C)C(=O)CC[C@H]12)c34","mf":"C36H54O3","mw":534.8135077744357,"em":534.40729559913,"idCode":"enUPL@@@LnlbbdRQfRfbTQRrRRRRRRHxdTl|RjZjjj``XjjijjjhHPQDDbb`nP","sssIndex":[1940863922,-1399735154,707035750,1419168160,-1655480878,573731394,1099206947,-2147306346,1696154316,1103103297,1100514322,136380545,687999265,1510081058,67403776,29392900]}, @@ -8436,7 +8440,7 @@ {"id":18505492,"title":"Mabuterol","smiles":"Clc1cc(cc(c1N)C(F)(F)F)C(O)CNC(C)(C)C","mf":"C13H18ClF3N2O","mw":310.74345864857014,"em":310.10597537876004,"idCode":"fbeQ@`B^lBHUHZdCRFQQQZKRJMJQgHHBjjjh@@","sssIndex":[-8375,-193780480,813788678,1099215041,-938076096,268446416,-1336895996,134218900,134357056,2162960,275251202,1342218304,36243466,312872961,329730,1607876]}, {"id":18505502,"title":"Higenamine","smiles":"Oc1ccc(cc1)CC3c2c(cc(O)c(O)c2)CCN3","mf":"C16H17NO3","mw":271.3116851511128,"em":271.12084341105003,"idCode":"fbma`@E@IeIf]V_e]gEFbfB@jj@BH@@","sssIndex":[-1057815,-1133431424,814563910,1132474497,-2137647040,285356610,-1254047228,-2147482212,151061824,8454164,6460418,539075712,67912,131619,203751442,25722948]}, {"id":18505511,"title":"Cimaterol","smiles":"CC(C)NCC(C1=CC(=C(C=C1)N)C#N)O","mf":"C12H17N3O","mw":219.28333813842684,"em":219.13716218077002,"idCode":"f`aq@@FN|AIfUVyQZjBBbn@@@","sssIndex":[-8375,-193780480,813788678,1098920129,-938076096,268446288,-1336901116,134218772,139328,65808,271056898,1342210112,33619978,8785921,329730,1614020]}, -{"id":18505519,"title":"Broxaterol","smiles":"CC(C)(C)NCC(O)C1=CC(Br)=NO1","mf":"C9H15BrN2O2","mw":263.131478433492,"em":262.03169033145,"idCode":"dg]D`DdnCDRY]mZJiijjj@@","sssIndex":[-4113,-135340167,-1109922040,-1460161446,-668099964,337644816,-1321986556,-2146402171,412233728,443191584,304414976,403969032,-2112356348,2166784,4720640,574534]}, +{"id":18505519,"title":"Broxaterol","smiles":"CC(C)(C)NCC(C1=CC(=NO1)Br)O","mf":"C9H15BrN2O2","mw":263.131478433492,"em":262.03169033145,"idCode":"dg]D`DdnCDRY]mZJiijjj@@","sssIndex":[-4113,-135340167,-1109922040,-1460161446,-668099964,337644816,-1321986556,-2146402171,412233728,443191584,304414976,403969032,-2112356348,2166784,4720640,574534]}, {"id":18505531,"title":"Bromoacetylalprenololmenthane","smiles":"CC(C)(NC(=O)CBr)C1CCC(C)(CC1)NCC(O)COC1=CC=CC=C1CC=C","mf":"C24H37BrN2O3","mw":481.46661839806615,"em":480.19875566008,"idCode":"fgQb@BNpdhLSHeLiEBehlidhhdbZr}tuUUUUU@PS@@@","sssIndex":[-1,-65,-1677726514,-1164453125,-49945815,1773960471,-1514653929,614498309,1426334485,-1875865088,1445109897,268697888,4718656,544735360,-1055389664,1414038596]}, {"id":18508322,"title":"Spiradoline","smiles":"CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)CC4=CC(=C(C=C4)Cl)Cl","mf":"C22H30Cl2N2O2","mw":425.3925037865929,"em":424.1684335789,"idCode":"fcPa@MATLDPRHrJJKKJZJZIQYJELxfk^kwA@TuUUUUTUXLgRj@@","sssIndex":[-1,-1,-335548545,2126511871,-11043927,-342243587,-151281697,1954002550,-161217669,-1790638335,-1024980765,-2100784862,141086800,23595153,1879638528,0]}, {"id":18508539,"title":"Xanomeline","smiles":"CCCCCCOC1=NSN=C1C2=CCCN(C2)C","mf":"C14H23N3OS","mw":281.41724186235905,"em":281.15618354855,"idCode":"fleqB@HHMP@QdbRRTRRRQVBF]RuMUUUP@@","sssIndex":[-4114,-3350595,1602011465,-1193659382,-1817638092,-2132770519,959791172,-1608711675,-1932521440,1114243232,1327393,136123400,-2075131836,-2146435056,4194304,16386]}, @@ -21352,4 +21356,4 @@ {"id":43703375,"smiles":"CC1=CCCC([C@@]12CC3=C4C2=C(C=C(C4=C(C5=C3C(=O)[C@]6(CC(=O)C(=C([C@]6(C5=O)O)O)C(=O)N)O)O)O)OC)(C)CfrompubchemhasOHand=Oswapped-->","error":"SmilesParser: atomicNo 9 must not be aromatic. 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\ No newline at end of file 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\ No newline at end of file diff --git a/public/idcode.txt b/public/idcode.txt index a3b7a108..c295690f 100644 --- a/public/idcode.txt +++ b/public/idcode.txt @@ -1570,7 +1570,8 @@ dmTH@@rJQHiRjZZ@@ Linalool dkmD@DpERYyWTYZ`@j@@ Dulcin ffmpR@AFbkqZ`BLdTbbZfbttrbLUUUMTuSRMHL@@ Alitame ffmpR@AFbkqZ`BLdTbbZfbttrbLUUUMTuSP@@ Alitame -eMCBXhabHz@ Manganese(II) chloride +eLCrXhabA[g`@ Manganese(II) chloride +gNp]\ZqLRHTPBtf[KfOzj`@ Manganese(II) chloride gC`B@aRHTQhbOT@@ Dysprosium(III) chloride dcvDBAAAeIeUzZjjh@@ Butyrylcholine dev@@@Re[TjFP@@@@@ Isoquinoline @@ -1689,7 +1690,8 @@ diFD`JxPQDivzji`@ Selenomethionine gNp`ATf^Zf@@ Acetylacetone gNp`ATf^ZZ@@ Acetylacetone fjm`P`ILUxHH`pQ[p\DILkZnmZmNBe@DTuMUQ@@@ Phosalone -eMC@xhabHz@ Nickel(II) chloride +eLCpxhabA[g`@ Nickel(II) chloride +diXFrlJfxPNHbDb@KIJZeic|jj@@ Nickel(II) chloride eMCAXhabHz@ Iron(II) chloride gNp]\ZplRHTPBtf[KfOzj`@ Iron(II) chloride fbu`Q@AHpPp@bGadTbRTRRjbRMYNVjijf@B@@@ Isoxathion @@ -3737,7 +3739,8 @@ elZXJ@@D@Eo`X\bbRbTRRRVTrrbbbJQ\bvNn^ZfhIAbZjjfZbbBDtnd}BBKR\dd Hitachimycin eDARdi@fx@@ Rubidium fluoride daD@@DiUVyjjP@ 1,5-Cyclooctadiene em_PO@@@NIOLjnigo`TZYU\bbbTTVLRRTtrTRfrJbTTrXxTLbJVNYyZBbHBBbjjjjjjj`kQaIIiCQYGJEXheLsf@@ Hesperidin -eMC@XhabHz@ Chromium(II) chloride +eLCpXhabA[g`@ Chromium(II) chloride +gNp]\ZpLRHTPBtf[KfOzj`@ Chromium(II) chloride deUHBHHBeIVYQfXB@@@ Pralidoxime daXBHHPfCtstkt{tRmMZZ@@ Silver(I,III) oxide defD`FFPBLdRRaeTttD`@ S-Allylcysteine @@ -4047,8 +4050,8 @@ gGQ@@dmUT@@ Neopentyl alcohol dkL@s@zHbDb@WnOldAbPLR[mN`@@@@@ Vanadocene dichloride gJPJAtRHTQh`qD_U@@ Vanadium tetrachloride ffiXX`XHpRcNBdkQkN|FJP[F]@naWPATIQNIIMIYHnUqn]p^SvYKMYRjifYfXBjifYfX@@ Sodium hexanitritocobaltate(III) -gB@BQtRHTQh`[NW[`@@ Vanadium(III) chloride -de@FHbinFPzHbDbLb@vNSlx@@ Vanadium(III) chloride +gC`BAtRHTQhbOT@@ Vanadium(III) chloride +deXFIlJfFPzHbDbNb@kIJZei{hEUP@@ Vanadium(III) chloride fmkph@BZRADeAct\uyELhdhcDeDXdhhuUSUTuULp@@ Pentetic acid gF@Fp]RPTai@rEdA\y]nOW`@@ Uranium pentafluoride gGPF@jRHTQh`qEbHUP@ Molybdenum(V) chloride @@ -4215,8 +4218,8 @@ dknH@EAJYYfQN`bJ`@@ Mexiletine eLFyG`Vyx@@ Zinc hydroxide gJdMi`|IxKqNwETcE@@ Zinc nitride gC`BArRPTaiBOT@@ Yttrium(III) fluoride -gC`BArRHTQhbOT@@ Yttrium(III) chloride -depFHBinFPyHbDbLbHxEP@@ Yttrium(III) chloride +gB@BQrRHTQh`[NW[`@@ Yttrium(III) chloride +deXFIXSBi`yNbAbIb@jIR\dijVgnGizOqUT@@ Yttrium(III) chloride gC`BArSDVIlROT@@ Yttrium(III) bromide gC`B@qRPTaiBOT@@ Ytterbium(III) fluoride gC`B@qRHTQhbOT@@ Ytterbium(III) chloride @@ -4858,6 +4861,7 @@ fle`S@AXIjp@bG``HrJQIHqQSYHshiZjjfX@@@@ Phosmet degD@JFPQIeyfji`@ Creatine methyl ester gC`BA|RHTQhbOT@@ Gallium(III) chloride daD@D`~HbDbLbBbJ~FbNb@zIRZ{IIEXeUUT@@ Gallium(III) chloride +gJQBbObQBbMDCcL_U@@ Gallium(III) chloride diDB@@SaR[UfffBL` Glutaconic acid fj}qBBAJShDPJ]]dTRTtRbbJRuNF}GL@PuPHQD@@@ Chlordiazepoxide enUPL@@@LnlbbdRQfRfbTQRrRRRRRRHxdTl|RjZjjj``XjjijjjhHPQDDbb`nP Oleoyl-estrone diff --git a/public/smiles.txt b/public/smiles.txt index 1174173c..f742fd01 100644 --- a/public/smiles.txt +++ b/public/smiles.txt @@ -1570,7 +1570,8 @@ Linalool CC(O)(C=C)CCC=C(C)C Dulcin CCOC1=CC=C(C=C1)NC(=O)N Alitame O=C(NC1C(SC1(C)C)(C)C)[C@H](NC(=O)[C@@H](N)CC(=O)O)C Alitame CC(C(=O)NC1C(SC1(C)C)(C)C)NC(=O)C(CC(=O)O)N -Manganese(II) chloride Cl[Mn]Cl +Manganese(II) chloride [Mn+2].[Cl-].[Cl-] +Manganese(II) chloride Cl[Mn-4]([OH2+])(Cl)([OH2+])([OH2+])[OH2+] Dysprosium(III) chloride Cl[Dy](Cl)Cl Butyrylcholine O=C(CCC)OCC[N+](C)(C)C Isoquinoline C1(C=NC=C2)=C2C=CC=C1 @@ -1689,7 +1690,8 @@ Selenomethionine C[Se]CCC(C(=O)O)N Acetylacetone O=C(C)CC(=O)C Acetylacetone CC(O)=CC(=O)C Phosalone Clc2ccc1c(OC(=O)N1CSP(=S)(OCC)OCC)c2 -Nickel(II) chloride Cl[Ni]Cl +Nickel(II) chloride [Ni+2].[Cl-].[Cl-] +Nickel(II) chloride Cl[Ni-4](Cl)([OH2+])([OH2+])([OH2+])[OH2+].O.O Iron(II) chloride Cl[Fe]Cl Iron(II) chloride Cl[Fe-4](Cl)([OH2+])([OH2+])([OH2+])[OH2+] Isoxathion S=P(Oc2noc(c1ccccc1)c2)(OCC)OCC @@ -3737,7 +3739,8 @@ Hitachimycin O[C@H]1CC\C=C\C[C@H](NC(=O)\C=C\C=C\C(\C)=C/[C@H]2C[C@H](OC)C(\O)=C Rubidium fluoride [Rb+].[F-] 1,5-Cyclooctadiene C1CC=CCCC=C1 Hesperidin O=C4c5c(O)cc(O[C@@H]2O[C@H](CO[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C)[C@@H](O)[C@H](O)[C@H]2O)cc5O[C@H](c3ccc(OC)c(O)c3)C4 -Chromium(II) chloride Cl[Cr]Cl +Chromium(II) chloride [Cr+2].[Cl-].[Cl-] +Chromium(II) chloride Cl[Cr-4](Cl)([OH2+])([OH2+])([OH2+])[OH2+] Pralidoxime ON=Cc1cccc[n+]1C Silver(I,III) oxide [Ag]O[Ag].O=[Ag]O[Ag]=O S-Allylcysteine O=C(O)[C@@H](N)CSC\C=C @@ -4047,8 +4050,8 @@ Neopentyl alcohol CC(CO)(C)C Vanadocene dichloride [cH-]1cccc1.[cH-]1cccc1.Cl[V+2]Cl Vanadium tetrachloride Cl[V](Cl)(Cl)Cl Sodium hexanitritocobaltate(III) [Na+].[Na+].[Na+].O=[N+]([O-])[Co-3]([N+]([O-])=O)([N+](=O)[O-])([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O -Vanadium(III) chloride [V+3].[Cl-].[Cl-].[Cl-] -Vanadium(III) chloride O.O.O.O.O.O.[Cl-].[Cl-].[Cl-].[V+3] +Vanadium(III) chloride Cl[V](Cl)Cl +Vanadium(III) chloride Cl[V-3](Cl)([OH2+])([OH2+])([OH2+])[OH2+].[Cl-].O.O Pentetic acid C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O Uranium pentafluoride [U+5].[F-].[F-].[F-].[F-].[F-] Molybdenum(V) chloride Cl[Mo](Cl)(Cl)(Cl)Cl @@ -4215,8 +4218,8 @@ Mexiletine O(c1c(cccc1C)C)CC(N)C Zinc hydroxide [Zn+2].[OH-].[OH-] Zinc nitride [N-]=[Zn].[N-]=[Zn].[Zn+2] Yttrium(III) fluoride F[Y](F)F -Yttrium(III) chloride Cl[Y](Cl)Cl -Yttrium(III) chloride O.O.O.O.O.O.Cl[Y](Cl)Cl +Yttrium(III) chloride [Y+3].[Cl-].[Cl-].[Cl-] +Yttrium(III) chloride [OH2+][Y-3]([OH2+])([OH2+])([OH2+])([OH2+])[OH2+].[Cl-].[Cl-].[Cl-] Yttrium(III) bromide Br[Y](Br)Br Ytterbium(III) fluoride F[Yb](F)F Ytterbium(III) chloride Cl[Yb](Cl)Cl @@ -4858,6 +4861,7 @@ Phosmet O=C2c1ccccc1C(=O)N2CSP(=S)(OC)OC Creatine methyl ester O=C(OC)CN(C(=[N@H])N)C Gallium(III) chloride Cl[Ga](Cl)Cl Gallium(III) chloride Cl[Ga-]1(Cl)[Cl+][Ga-]([Cl+]1)(Cl)Cl +Gallium(III) chloride Cl[Ga-](Cl)(Cl)[OH2+] Glutaconic acid O=C(O)\C=C\CC(=O)O Chlordiazepoxide ClC1=CC2=C(N=C(NC)C[N+]([O-])=C2C3=CC=CC=C3)C=C1 Oleoyl-estrone CCCCCCCC\C=C/CCCCCCCC(=O)c3cc(O)cc4CC[C@@H]2[C@H](CC[C@]1(C)C(=O)CC[C@H]12)c34 @@ -8434,7 +8438,7 @@ Methoxyphenamine CC(CC1=CC=CC=C1OC)NC Mabuterol Clc1cc(cc(c1N)C(F)(F)F)C(O)CNC(C)(C)C Higenamine Oc1ccc(cc1)CC3c2c(cc(O)c(O)c2)CCN3 Cimaterol CC(C)NCC(C1=CC(=C(C=C1)N)C#N)O -Broxaterol CC(C)(C)NCC(O)C1=CC(Br)=NO1 +Broxaterol CC(C)(C)NCC(C1=CC(=NO1)Br)O Bromoacetylalprenololmenthane CC(C)(NC(=O)CBr)C1CCC(C)(CC1)NCC(O)COC1=CC=CC=C1CC=C Spiradoline CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)CC4=CC(=C(C=C4)Cl)Cl Xanomeline CCCCCCOC1=NSN=C1C2=CCCN(C2)C diff --git a/stats.json b/stats.json index 03044de6..c764e5a3 100644 --- a/stats.json +++ b/stats.json @@ -3416,5 +3416,6 @@ {"date":"2024-07-09T03:37:16.989Z","molecules":21335,"errors":12,"nogood":8,"notfound":2393,"dup":546}, {"date":"2024-07-10T03:37:49.350Z","molecules":21336,"errors":12,"nogood":8,"notfound":2391,"dup":546}, {"date":"2024-07-11T03:37:59.336Z","molecules":21337,"errors":12,"nogood":8,"notfound":2391,"dup":546}, -{"date":"2024-07-12T03:37:14.041Z","molecules":21337,"errors":12,"nogood":8,"notfound":2392,"dup":546} +{"date":"2024-07-12T03:37:14.041Z","molecules":21337,"errors":12,"nogood":8,"notfound":2392,"dup":546}, +{"date":"2024-07-13T03:36:36.548Z","molecules":21341,"errors":12,"nogood":8,"notfound":2392,"dup":544} ] \ No newline at end of file