diff --git a/public/data.json b/public/data.json index 28771f1a..d8f8294b 100644 --- a/public/data.json +++ b/public/data.json @@ -1,4 +1,4 @@ -{"stats":{"date":"2024-08-03T03:37:20.259Z","molecules":21415,"errors":12,"nogood":8,"notfound":2397,"dup":542}, +{"stats":{"date":"2024-08-04T03:37:42.431Z","molecules":21417,"errors":13,"nogood":8,"notfound":2395,"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]}, @@ -3408,7 +3408,7 @@ {"id":3493613,"title":"Alclometasone","smiles":"C[C@@H]1C[C@H]2[C@@H]3[C@@H](CC4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)C)Cl","mf":"C22H29ClO5","mw":408.9164337999924,"em":408.17035171452,"idCode":"fcAR@GUGOXHcHhheEDhhhdkLcJsdoASdmUUTuUTuKUUJDPbRdxaRRCDh@","sssIndex":[-138596429,-308110082,-1171878048,-1665144266,-46015073,845922705,1134829035,-800935737,-196065636,1665699585,81936,-2012868475,153751717,-1320091580,147968,32772]}, {"id":3493867,"title":"Phytol","smiles":"C[C@@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(C)C","mf":"C20H40O","mw":296.53175302125436,"em":296.30791590877,"idCode":"fjeA@@@IJskNlzuMUUUUUHEKRBH","sssIndex":[-206753886,-1400857460,304381952,9701376,-2130687996,538984448,16777217,-2147483644,134217728,0,16384,1152,0,4096,0,32772]}, {"id":3503493,"title":"Di-tert-butyl 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{"id":72938246,"title":"Bromal","smiles":"C(=O)C(Br)(Br)Br","mf":"C2HBr3O","mw":280.7394008133745,"em":277.7577524518,"idCode":"gGQLJLQXfqLbdMT`@","sssIndex":[-786169839,0,805306368,67141632,0,268435456,1024,0,0,0,0,0,0,268435456,0,132112]}, {"id":72948513,"title":"Technetium (99mTc) pentetic acid","smiles":"C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[99Tc+4]","mf":"C14H18N3NaO10Tc","mw":411.29716428681763,"em":null,"idCode":"fkkpiGFVJ`fcIsM^s`uHZ@CaINMv^Wq~pCJYQIQFIJHqIQQjjfjijjY`@X`CF@","sssIndex":[-8393218,-707994274,1433178193,7344164,243302432,-2113927160,1241661442,81920,33562624,2058,64,276824064,1140891648,0,0,536969984]}, @@ -21356,6 +21356,7 @@ {"id":77307128,"title":"Mizagliflozin","smiles":"CC1=C(C=CC(=C1)OCCCNCC(C)(C)C(=O)N)CC2=C(NN=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(C)C","mf":"C28H44N4O8","mw":564.6720505273706,"em":564.3159143924,"idCode":"eaURA@@DNAi`MNghZV^\\bfdQRRTRTvTTTQbaTTrPTPtrNKUUUP@USMUUUUQUFr~PLQVJ@@","sssIndex":[-1,-1,-1073745922,-16777474,-33555521,1870509943,2143082966,-252395812,-59369910,1056618660,378858758,154637745,-1953480619,-1856548316,-987234271,93896902]}, {"id":77307307,"title":"Rongliflozin","smiles":"CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@@]34[C@@H]([C@H]([C@@H]([C@@](O3)(CO4)[C@@H](C)O)O)O)O)Cl","mf":"C23H27ClO7","mw":450.9100980372526,"em":450.1445308892,"idCode":"eodPNH@CKLaiem`HcHhhdlhiDdeEhTeMVN@jhdbfhBB`jBjJjj`ibRNJJEIi]H@","sssIndex":[-40987,-272924929,-1275154474,-876744969,-103351447,2019550966,115400159,1423089494,1885800156,632330001,1451790342,-1073315440,145560856,283267936,-1476067245,67141636]}, {"id":77307411,"title":"Licogliflozin","smiles":"CCC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC4=C(C=C3)OCCO4","mf":"C23H28O7","mw":416.4651012087004,"em":416.18350323943,"idCode":"eghPN@@@IMCOIcldTTTTRRqaRTrTrUBc`PrquuUPUPQU@DUPUDDPaBhRb@@","sssIndex":[-40987,-272924929,-1291931682,-877039873,-103359671,1482666614,132180191,-791535788,1365706440,95482128,1422562318,1076265104,142939416,12718690,-1944780781,75530244]}, +{"id":77309027,"title":"Jun12682","smiles":"CCN1C=CC(=N1)C2=CC(=CC(=C2)[C@@H](C)NC(=O)C3=C(C=CC(=C3)OCCN(C)C)C)C4=CN(N=C4)C","mf":"C29H36N6O2","mw":500.63623726864154,"em":500.2899744260001,"idCode":"ejQVD@@DNmcgo`OLbbTTTRfrVTRTtRRRbIt\\bJNn^~Z`h`BBbffejjBhBH@@","sssIndex":[-161,-1234098367,1888551647,1233129864,-1800271804,270809666,-2127773164,-2136994404,135796834,2498566,1159491968,690267136,-527367544,1074136602,-2143289341,29900866]}, {"id":77309330,"title":"Pentafluoroselenium hypofluorite","smiles":"F[Se](F)(F)(F)(F)OF","mf":"F6OSe","mw":208.9492124577119,"em":209.90185539595,"idCode":"daxHxFADbPRPrPJPjPzPrRRSuUP@@","sssIndex":[-1134559231,2228224,1082130432,32768,0,0,1024,0,0,536871424,0,0,0,2097152,0,18688]}, {"id":77314607,"title":"2-MCPD","smiles":"C(C(CO)Cl)O","mf":"C3H7ClO2","mw":110.53954039984073,"em":110.01345714675,"idCode":"gGPhCQDILmU@@","sssIndex":[-155711967,539099168,-2147352576,-2147483648,0,128,0,0,0,0,0,131072,2097152,0,0,32772]}, {"id":77347090,"title":"Tetrachloroethylene carbonate","smiles":"C1(=O)OC(C(O1)(Cl)Cl)(Cl)Cl","mf":"C3Cl4O3","mw":225.8421727935926,"em":223.86015458671,"idCode":"deTLHLFPbDbFbNbDfmihZjjX@@","sssIndex":[-8425993,-953759167,-1936573352,977331266,336330768,540801,1280,1109409792,268699152,805836288,512,-2147483616,270532608,606093568,1610612736,0]}, @@ -21414,11 +21415,13 @@ {"id":77481919,"title":"Thiocyanuric acid","smiles":"C1(=S)NC(=S)NC(=S)N1","mf":"C3H3N3S3","mw":177.27050180509164,"em":176.94891063318,"idCode":"dig@pDs`BFBABDfUfnZif@@","sssIndex":[-1353195186,105153793,201326600,809508872,557056,0,278921216,524288,32,524290,262148,4096,0,0,0,34078784]}, {"id":77484063,"title":"Methanesulfonyl azide","smiles":"CS(=O)(=O)N=[N+]=[N-]","mf":"CH3N3O2S","mw":121.1182650480036,"em":120.99459752352,"idCode":"gN|hmWD@br~rRPyZT@","sssIndex":[-1727627264,33554432,0,0,2097152,0,262144,524288,36864,0,0,0,0,32768,0,278528]}, {"id":77488527,"title":"Diiodine hexaoxide","smiles":"O=[I+]=O.O=[I-](=O)(=O)=O","mf":"I2O6","mw":349.8053733459097,"em":349.77843151742,"idCode":"daXFQHSB[`kJk@zirRPNJj`@","sssIndex":[285212672,0,0,0,0,0,0,0,0,0,0,0,0,32768,0,1024]}, -{"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":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]} ],"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"}, {"id":4364040,"smiles":"O=Xe(=O)=O","error":"SmilesParser: unknown element label found. Position:2"}, +{"id":9721077,"smiles":"C(C)CCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4C)[C@H]3CC[C@]12C","error":"SmilesParser: Closing ')' without opening counterpart. Position:74"}, {"id":10141860,"smiles":"U#N","error":"SmilesParser: unknown element label found. Position:0"}, {"id":16676251,"smiles":"[K+].[K+].[K+].[K+].Cl[Mo-2](Cl)(Cl)(Cl)$[Mo-2](Cl)(Cl)(Cl)Cl","error":"SmilesParser: '$' for recursive SMARTS must be followed by '('. position:40"}, {"id":28736800,"smiles":"COC(=O)C9C(=O)c6c(C)c3n7c6c9c2C(CCC(=O)COCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C)c1cc5n8c(cc4n([Mg]78n12)c(c=3)c(CC)c4c)c(C=C)c5C=O","error":"Assignment of aromatic double bonds failed"}, @@ -21429,5 +21432,5 @@ {"id":41539366,"smiles":"[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[O-2].[Bi+3].[Bi+3].[Bi+3].[Bi+3].[Bi+3]","error":"SmilesParser: unknown element label found. Position:171"}, {"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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"dup":[1800,5906,21655,24737,38571,44731,54118,56239,59262,63549,68344,69185,89195,89226,89229,89232,104526,141888,153316,156952,182476,190273,199306,263399,275978,287604,299718,305050,305050,311596,312116,324412,340295,352510,375136,386748,387807,387807,407615,427461,476247,505187,561151,569213,570542,579645,618819,668700,690877,786020,825748,858831,874812,917475,991192,1001430,1139086,1140774,1176699,1190123,1199517,1226674,1235030,1287524,1300614,1302410,1323246,1323255,1366141,1406474,1503867,1506024,1558266,1591666,1616889,1628483,1648246,1648425,1652207,1671767,1727620,1735600,1751880,1771169,1777049,1791573,1829128,1878107,1969188,2004090,2070572,2077175,2077175,2088194,2208859,2225712,2243707,2298252,2348019,2430721,2487989,2515701,2523283,2566627,2567122,2570077,2642301,2669449,2687467,2717521,2840068,2872480,2892078,2893009,2916580,2920473,2921768,2924429,2945870,2949404,2949404,3022006,3036627,3047134,3056987,3063086,3069688,3090377,3114625,3114646,3129081,3173552,3174466,3218316,3234326,3281033,3318190,3323515,3325933,3325951,3329950,3372065,3443954,3461451,3590121,3590123,3626498,3656703,3660130,3702246,3736626,3823333,3930805,4027298,4029717,4062159,4116942,4190859,4219265,4240902,4435988,4481369,4481765,4574815,4632594,4730591,4769019,5047795,5281357,5289491,5289545,5292881,5391903,5518588,5540117,5540117,5586047,5587985,5640286,5697314,5712360,5717096,5740540,5751925,5856179,5874710,6058615,6298659,6308575,6425704,6583433,6606771,6796242,6847430,7012557,7014668,7090781,7094325,7113411,7189249,7332240,7547323,7717981,7882414,7901646,8029481,8090742,8117307,8226583,8226997,8226997,8359810,8620083,8660721,8673240,8834626,9268218,9416995,9462509,9569133,9648545,9755697,9806334,9811171,9861527,9921194,10014557,10293871,10328937,10329013,10337906,10360322,10360915,10380558,10382255,10382304,10553043,10573994,10594406,10607838,10650891,10680427,10758968,10798680,10808689,10846707,10885381,10905841,10942146,10954400,11018420,11043156,11072527,11109233,11182917,11299724,11393812,11468327,11471648,11474387,11559225,11669590,11698208,11805081,11805442,11878024,11947924,11960738,12049817,12106733,12328746,12387700,12618411,12667266,12813731,12969019,13004893,13037379,13050611,13401263,13532062,13574101,13718716,13914157,14161649,14241662,14290918,14320517,14412240,14672508,14713923,14746115,14746120,14906205,14992117,15012549,15026991,15039792,15159456,15251461,15368851,15561312,15722925,15778457,15778704,15778818,15829026,15978248,15996046,16042844,16225610,16409230,16621593,17115928,17170099,17238070,17252484,17378610,17382042,17425237,17449730,17504215,17562503,17586371,17674024,17720606,17753979,17800186,17801223,17801302,17801426,17823745,17865569,17884227,17884262,17908215,17908304,18058204,18205747,18205747,18376269,18417519,18485332,18505531,18527778,18563184,18673131,18679470,18687400,18692491,18699610,18717589,18760251,19041550,19045052,19217866,19296323,19582677,19591076,19622278,19640649,19827440,19829595,19849524,19923513,19998527,20002436,20007165,20083197,20147598,20174546,20207514,20216055,20220782,20232995,20480829,20558182,20684184,20720709,20759965,20760145,20760260,20760262,20783559,20787617,20794582,20829182,20831504,20837947,20838026,20841332,20995816,21036560,21062422,21103815,21215705,21292036,21627243,21627251,21627258,21641637,21683886,21764781,21926137,22086266,22119962,22120076,22228597,22447230,22635047,22642557,22706309,22778967,22792135,22841934,22845111,22906493,23043676,23047742,23193931,23421676,23484815,23484840,23588655,23695399,23697343,23755474,23876158,23876500,23877002,23887618,23919309,24003644,24003647,24073785,24093074,24155231,24207095,24301464,24416846,24429429,24796896,24798057,24818800,25030190,25074833,25162949,25168522,25203562,25297409,25385188,25398621,25450542,25529458,25679184,25679401,25680069,25703903,25851161,25852146,25901925,26028892,26031898,26036611,26152384,26157620,26223315,26233055,26244229,26268000,26293391,26306804,26347950,26467379,26473542,26847197,26854085,26914106,26985275,27119811,27120869,27167288,27167328,27292501,27292501,27458960,27462979,27947595,28291588,28313061,28772649,28954357,29015125,29604021,29758209,29800189,30157198,30480195,30528105,30624428,30746340,31271471,31280393,31434914,31521980,31668457,31818700,32043063,32797911,32803319,32964867,33304425,33756795,33792016,33863120,34361296,34541581,35037677,35643760,35912300,35949105,36736758,37345315,39951483,40032009,40393861,40429942,40458818,40729977,41280550,41368687,41548324,41548392,44409262,45698778,47661839,49094535,49364987,55295163,56425722,68031158,68505364]}} \ No newline at end of file diff --git a/public/idcode.txt b/public/idcode.txt index 8b548e5a..2fe97cfb 100644 --- a/public/idcode.txt +++ b/public/idcode.txt @@ -3406,7 +3406,7 @@ defD@LADf^eZjj@@ Emylcamate fcAR@GUGOXHcHhheEDhhhdkLcJsdoASdmUUTuUTuKUUJDPbRdxaRRCDh@ Alclometasone fjeA@@@IJskNlzuMUUUUUHEKRBH Phytol do\J@@SF{HhdhiMYFjZjj@@ Di-tert-butyl dicarbonate -gJPJ@}RPTai@rD_U@@ Plutonium tetrafluoride +gJPJ@}RPTai@rD_U@@ Plutonium(IV) fluoride dknD@LADf]VUtvjh@@@@ Phenprobamate dg]L@DpNeIfV~uaZjYjh@@ Metharbital f`qa@@E@rQQIZYQF\EjuA@TuQ@@@ Ethoxyquin @@ -3500,7 +3500,7 @@ fagH@@@RuUJYgyeU}YHrsoAKUoYZifjfVjVT@@ Porphine dkDAjXSB[adHRhQ[c[`{aNsb{nGiyUuSWII@yH@Fij@@ Copper(II) arsenate gFQdhlHRzFzsGfh@ Monosodium methyl arsonate f`np@bHHp@HTxZdCR@IUqQDIBPd@LQDUUUUT@@ TASF reagent -gKaehlHPwB{\Ucj`@ Scheele's Green +gKaehlHPwB{\Ucj`@ Scheele's green ek`PE@@@AE@djiemclbbbbbbVJJbTTrbXDt\l|ZFZ@H`@jjjfhJbIYHiMHY@@ Euxanthic acid fhy@P@@BTGHhhhhhebfBtzwf`BH@J@@@ Euxanthone gJPBADJPt`YAIjj@@ Chlorotrifluoromethane @@ -5746,7 +5746,6 @@ ehRPJH@HDLMg`@cIIBhhdhhmDhmedheJFM@lnfiejB`@@``bjj`@@@ Thymol blue ehrpL@@@DLLbbRbRRfRbRrRTrbRJbVRRTQRTlBrzfN^ZjjijjjjjjijjjjjjaBEX`edfiLcdCH@T Cholesteryl oleyl carbonate ehrpL@@@DLLbbRbRRfRbRrRTrbRJbVRRTQRTlBrzfN^ZjjijjjjjjijjjjjjnBEX`edfh\`Y@B` Cholesteryl oleyl carbonate ebQPD@@@DLbbTTRRVaTRrTtRLVRbeagdVSWTvsTEAPuUUUUUUETHPoEDleUNeLch@@ Cholesteryl benzoate -ebQPD@@@DLbbTTRRVaTRrTtRLVRbeagdVSWTvsTEAPuUUUUUUEUpPoEDleUId]@@ Cholesteryl benzoate fc@B@@QFQQISJIYJZIFKIRgIZ]zNZjZjjjjjjjkgEIZUiyQQX@ Cholesteryl chloride fc@B@@QFQQISJIYJZIFKIRgIZ]zNZjZjjjjjjjhTEqRVeZ^TTV@@ Cholesteryl chloride flu@P@@\e{HhheEEcDef\TZJV`hb@`H@@@ Pinocembrin @@ -20182,6 +20181,7 @@ gJTHLPDIRux@ Sulfur dicyanide em^PFHBHLOHko`K@C\Nb{{dEmUUTvuUUS[UUUZjjjfjjjijjjj@@@ Aluminium laurate fkk@RFHX}DA`A\]GdEmUUTvuUUVjjjijjjj@@ Magnesium laurate elytBD@NEHD@xp@aNPrRPiYIJQQIQFIQRMZSKRXqIZJIc`IJKH[[xDfdvuZjjjjjjijjjjjZjfjjYSQFSqASJMSYOHFVh@ Fipravirimat +fcopQ@AYWcd}`dDRBS[Lkvm|sMruxOUuPPP@ESULa@@@ Razpipadon eodRLD@NimchDE@@`JPrRPqIZYZJKKQQIRjSQKJ[YXyZBBJB@``RhB@@@ Darigabat gGQLJLQXfqLbdMT`@ Bromal fkkpiGFVJ`fcIsM^s`uHZ@CaINMv^Wq~pCJYQIQFIJHqIQQjjfjijjY`@X`CF@ Technetium (99mTc) pentetic acid @@ -21354,6 +21354,7 @@ foQP@@@BRi]UUV\djsjjjh@P@@ DM-506 eaURA@@DNAi`MNghZV^\bfdQRRTRTvTTTQbaTTrPTPtrNKUUUP@USMUUUUQUFr~PLQVJ@@ Mizagliflozin eodPNH@CKLaiem`HcHhhdlhiDdeEhTeMVN@jhdbfhBB`jBjJjj`ibRNJJEIi]H@ Rongliflozin eghPN@@@IMCOIcldTTTTRRqaRTrTrUBc`PrquuUPUPQU@DUPUDDPaBhRb@@ Licogliflozin +ejQVD@@DNmcgo`OLbbTTTRfrVTRTtRRRbIt\bJNn^~Z`h`BBbffejjBhBH@@ Jun12682 daxHxFADbPRPrPJPjPzPrRRSuUP@@ Pentafluoroselenium hypofluorite gGPhCQDILmU@@ 2-MCPD deTLHLFPbDbFbNbDfmihZjjX@@ Tetrachloroethylene carbonate @@ -21413,3 +21414,4 @@ dig@pDs`BFBABDfUfnZif@@ Thiocyanuric acid gN|hmWD@br~rRPyZT@ Methanesulfonyl azide daXFQHSB[`kJk@zirRPNJj`@ Diiodine hexaoxide gJ@KPaQBPQ``a@vZfsE`@@ Dysprosium(III) sulfide +fhi``@@`]dbbbRRfLHmJmP@@DUa@r@@ 3-Phenoxymandelonitrile diff --git a/public/smiles.txt b/public/smiles.txt index 069f5b83..7a48f085 100644 --- a/public/smiles.txt +++ b/public/smiles.txt @@ -3406,7 +3406,7 @@ Emylcamate O=C(OC(C)(CC)CC)N Alclometasone C[C@@H]1C[C@H]2[C@@H]3[C@@H](CC4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)C)Cl Phytol C[C@@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(C)C Di-tert-butyl dicarbonate O=C(OC(=O)OC(C)(C)C)OC(C)(C)C -Plutonium tetrafluoride F[Pu](F)(F)F +Plutonium(IV) fluoride F[Pu](F)(F)F Phenprobamate O=C(OCCCc1ccccc1)N Metharbital O=C1N(C(=O)NC(=O)C1(CC)CC)C Ethoxyquin O(c2ccc1c(\C(=C/C(N1)(C)C)C)c2)CC @@ -3500,7 +3500,7 @@ Porphine C1=CC2=CC5=CC=C(C=C4C=CC(C=C3C=CC(=CC1=N2)N3)=N4)N5 Copper(II) arsenate [Cu+2].[Cu+2].[Cu+2].[O-][As]([O-])(=O)[O-].[O-][As]([O-])([O-])=O Monosodium methyl arsonate C[As](=O)(O)[O-].[Na+] TASF reagent F[Si-](F)(C)(C)C.N([S+](N(C)C)N(C)C)(C)C -Scheele's Green [Cu+2].[O-][As]([O-])O +Scheele's green [Cu+2].[O-][As]([O-])O Euxanthic acid OC(=O)[C@H]4O[C@@H](Oc1ccc2Oc3cccc(O)c3C(=O)c2c1)[C@H](O)[C@@H](O)[C@@H]4O Euxanthone c1cc(c2c(c1)oc3ccc(cc3c2=O)O)O Chlorotrifluoromethane ClC(F)(F)F @@ -5745,8 +5745,7 @@ HOT-17 CC(CC)Sc1cc(OC)c(cc1OC)CCNO Thymol blue O=S2(=O)OC(c1ccccc12)(c3cc(c(O)cc3C)C(C)C)c4cc(c(O)cc4C)C(C)C Cholesteryl oleyl carbonate O=C(OCCCCCCCC\C=C/CCCCCCCC)O[C@@H]4C/C3=C/C[C@@H]1[C@H](CC[C@]2([C@H]1CC[C@@H]2[C@H](C)CCCC(C)C)C)[C@@]3(C)CC4 Cholesteryl oleyl carbonate C[C@H](CCCC(C)C)[C@H]4CC[C@@]3([H])[C@]2([H])CC=C1C[C@@H](OC(OCCCCCCCC/C=C\CCCCCCCC)=O)CC[C@@](C)1[C@]([H])2CC[C@@]34C -Cholesteryl benzoate O=C(O[C@@H]4C/C3=C/C[C@@H]1[C@H](CC[C@]2([C@H]1CC[C@@H]2[C@H](C)CCCC(C)C)C)[C@@]3(C)CC4)c5ccccc5 -Cholesteryl benzoate C[C@H](CCCC(C)C)[C@H]4CC[C@@]3([H])[C@]2([H])CC=C1C[C@@H](OC(c5ccccc5)=O)CC[C@@](C)1[C@]([H])2CC[C@@]34C +Cholesteryl benzoate c1ccccc1C(=O)O[C@@H]2C/C3=C/C[C@@H]4[C@@H]([C@@]3(C)CC2)CC[C@@]5(C)[C@H]4CC[C@@H]5[C@H](C)CCCC(C)C Cholesteryl chloride CC(C)CCC[C@@H](C)[C@H]4CC[C@@H]3[C@]4(C)CC[C@H]2[C@H]3C\C=C1\CC(Cl)CC[C@@]12C Cholesteryl chloride Cl[C@@H]4C/C3=C/C[C@@H]1[C@H](CC[C@]2([C@H]1CC[C@@H]2[C@H](C)CCCC(C)C)C)[C@@]3(C)CC4 Pinocembrin O=C2c3c(OC(c1ccccc1)C2)cc(O)cc3O @@ -9774,7 +9773,7 @@ Nemifitide c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)N)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(= Α-Hexachlorocyclohexane Cl[C@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl EDTMP O=P(O)(O)CN(CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O DTPMP O=P(O)(O)CN(CP(=O)(O)O)CCN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O -4-Cyano-4'-pentylbiphenyl N#Cc2ccc(c1ccc(cc1)CCCCC)cc2 +4-Cyano-4'-pentylbiphenyl N#Cc1ccc(cc1)c2ccc(cc2)CCCCC 3,4-Dihydroxyphenylacetaldehyde Oc1ccc(CC=O)cc1O Homovanillyl alcohol Oc1ccc(cc1OC)CCO 1,2-Bis(dimethylphosphino)ethane P(C)(C)CCP(C)C @@ -20182,6 +20181,7 @@ Sulfur dicyanide C(#N)SC#N Aluminium laurate CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].[Al+3] Magnesium laurate CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCC(=O)[O-].[Mg+2] Fipravirimat CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(CC=C(C5(C)C)C6=CC[C@@](CC6)(CF)C(=O)O)C)C)NCCN7CCS(=O)(=O)CC7 +Razpipadon CC1=C(C=CC(=C1)OC2=C(C=CC=N2)OC(F)F)C3=C(C(=O)NC(=O)N3C)C Darigabat CCN1C=NC2=C1N=NC=C2C3=CC(=C(C=C3)F)C4=C(C=C(C=C4)S(=O)(=O)CC)OC Bromal C(=O)C(Br)(Br)Br Technetium (99mTc) pentetic acid C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[99Tc+4] @@ -21354,6 +21354,7 @@ DM-506 CN1CCC2=C(CC1)NC3=CC=CC=C23 Mizagliflozin CC1=C(C=CC(=C1)OCCCNCC(C)(C)C(=O)N)CC2=C(NN=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(C)C Rongliflozin CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@@]34[C@@H]([C@H]([C@@H]([C@@](O3)(CO4)[C@@H](C)O)O)O)O)Cl Licogliflozin CCC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC4=C(C=C3)OCCO4 +Jun12682 CCN1C=CC(=N1)C2=CC(=CC(=C2)[C@@H](C)NC(=O)C3=C(C=CC(=C3)OCCN(C)C)C)C4=CN(N=C4)C Pentafluoroselenium hypofluorite F[Se](F)(F)(F)(F)OF 2-MCPD C(C(CO)Cl)O Tetrachloroethylene carbonate C1(=O)OC(C(O1)(Cl)Cl)(Cl)Cl @@ -21413,3 +21414,4 @@ Thiocyanuric acid C1(=S)NC(=S)NC(=S)N1 Methanesulfonyl azide CS(=O)(=O)N=[N+]=[N-] Diiodine hexaoxide O=[I+]=O.O=[I-](=O)(=O)=O 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 diff --git a/stats.json b/stats.json index 52ef2a6e..e8a0547b 100644 --- a/stats.json +++ b/stats.json @@ -3438,5 +3438,6 @@ {"date":"2024-07-31T03:36:34.405Z","molecules":21404,"errors":12,"nogood":8,"notfound":2399,"dup":543}, {"date":"2024-08-01T03:37:14.938Z","molecules":21410,"errors":12,"nogood":8,"notfound":2397,"dup":543}, {"date":"2024-08-02T03:37:53.468Z","molecules":21415,"errors":12,"nogood":8,"notfound":2396,"dup":542}, -{"date":"2024-08-03T03:37:20.259Z","molecules":21415,"errors":12,"nogood":8,"notfound":2397,"dup":542} +{"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} ] \ No newline at end of file