Added 199 molecules from epoch 17581 for Q92769

Q92769_molecules.csv

@@ -32114,3 +32114,202 @@ rxn:3:8634:44824:117547,CC#CCONC(=O)c1ccnc(C#CCCn2cc(C3(N(C)C)CCC3)nn2)c1F,YEANR
 rxn:3:8634:44824:128305,CC[C@H](F)CNC(=O)c1ccnc(C#CCCn2cc(C3(N(C)C)CCC3)nn2)c1F,KOLLDPIZMCKMDG-INIZCTEOSA-N
 rxn:3:9:51071:92547,CSc1ncc(C2C(Cn3cc(-c4ccc(N5CCCCC5)nn4)nn3)C2(F)F)c(C(=O)Nc2ccc(OS(=O)(=O)F)cc2)n1,GVDZJRCLQHMQOR-UHFFFAOYSA-N
 rxn:3:981:60078:99561,CCOC1(CNC(=O)c2cc3n(CCn4cc(C(C)N(C)C)nn4)ccn3n2)CS(=O)(=O)C1,GYMPUXPTLYXIEH-UHFFFAOYSA-N
+rxn:2:100289:158492,CC(CNC(c1ccc2c(c1)OCO2)C(C)N1CCCC1)C(c1ccc2oc(=O)[nH]c2c1)N(C)C,XHMNMPFOWKDVFF-UHFFFAOYSA-N
+rxn:2:100340:166041,COc1ccc(CN2CCCCC2)cc1NC1CCC(COS(=O)(=O)c2ccc(C)cc2)CC1,CTBIVUVVWNSCLU-UHFFFAOYSA-N
+rxn:2:100639:156199,CCS(=O)(=O)n1cc(-c2ccc3c(c2)CCC3NOC2CCN(CCN3CCOCC3)C2)cn1,RYLNNQMNIVGAFP-UHFFFAOYSA-N
+rxn:2:100697:104086,CC(C)Cc1cnccc1C(C)NCC1(C)CC(N(C)C)CC(C)(C)C1,JDCHTNMWOVQQCV-UHFFFAOYSA-N
+rxn:2:101873:156199,CCS(=O)(=O)n1cc(-c2ccc3c(c2)CCC3NC2CCN(c3cc(C4CCOCC4)ncn3)C2)cn1,LAXGWQFXCCYTHT-UHFFFAOYSA-N
+rxn:2:103176:120702,CC(C)C1C(F)(F)C12CCC(NCC1(N(C)Cc3cnn(C)c3)CCOCC1)CC2,OYGOYEGPSVXJJW-UHFFFAOYSA-N
+rxn:2:104192:160854,CC(C)CCn1c2c(cc(C(C)NC[C@@H]3C[C@H](F)CN3Cc3nccn3C)c1=O)CN(C)CC2,PIOJJMQQGNXTCK-GFUWAVFVSA-N
+rxn:2:105129:120702,CC(C)C1C(F)(F)C12CCC(NCC(C)(C)CN(C)C1CCN(C)C1)CC2,OSFWEGRKRYLMLZ-UHFFFAOYSA-N
+rxn:2:105647:108588,CCN1CCN(C(c2cccnc2)C(C)NC(C)c2ccc(OC)cc2CN(C)C)CC1,FGVXCJYAUIKELZ-UHFFFAOYSA-N
+rxn:2:106015:156199,CCS(=O)(=O)n1cc(-c2ccc3c(c2)CCC3NCCN2CCN(C3CCSC3)CC2)cn1,FXOWMPJVKCIBOW-UHFFFAOYSA-N
+rxn:2:106532:113527,CC(CCC(c1ccc2c(c1)OCCO2)N(C)C)NCc1ccnc(N2CCC(N(C)C)CC2)n1,KFGJTMWFECJKJW-UHFFFAOYSA-N
+rxn:2:107304:144936,COc1ccc(C(NCC2(N(C)C)CCC(F)(F)CC2)c2cnc(/N=C/N(C)C)s2)cc1,VWNWBRYXNPANOH-LQKURTRISA-N
+rxn:2:107304:151346,COc1ccc(C(NCC2(N(C)C)CCC(F)(F)CC2)c2cnc(N=CN(C)C)s2)cc1,VWNWBRYXNPANOH-UHFFFAOYSA-N
+rxn:2:107439:148693,CC(C)CC(CN1CCCN(C)CC1)NC(c1ccc(-c2cc(=O)n3ccccc3n2)cc1)C(C)C,KRIXVUXDASBJBX-UHFFFAOYSA-N
+rxn:2:107463:166041,COc1ccc(OC)c2c1OCC[C@H]2NC1CCC(COS(=O)(=O)c2ccc(C)cc2)CC1,OHWKYVOOLSNBIA-GZNCHQMQSA-N
+rxn:2:107589:162583,CN(C)Cc1nc(C2(NC(c3ccc(-c4cnn(S(C)(=O)=O)c4)cc3)C3CC3)CCCCCC2)no1,YYPDHDUOOHAUSO-UHFFFAOYSA-N
+rxn:2:107982:112383,CC(C)C(C)N(C)C1(CNC2CCCC3C2C3(F)F)CCCCCC1,UVSBSHDGFZEFQB-UHFFFAOYSA-N
+rxn:2:108291:156199,CCS(=O)(=O)n1cc(-c2ccc3c(c2)CCC3NCCN(C)C2CCN(C3CCCC3)C2)cn1,JZQZELZPHPUPDN-UHFFFAOYSA-N
+rxn:2:108479:143784,CCC(NCc1nccc(N2CCC(N(C)C)CC2)n1)c1ccc2oc(=O)c(=O)n(OCC(C)C)c2c1,VKAMUSPRPCPWDQ-UHFFFAOYSA-N
+rxn:2:109529:149248,COCC1(CNC(C)c2c(/N=C/N(C)C)nc(C)nc2-c2ccccc2)CCC(F)(F)CC1,MUVOSHVFUAHKEO-STBIYBPSSA-N
+rxn:2:109529:149666,COCC1(CNC(C)c2c(N=CN(C)C)nc(C)nc2-c2ccccc2)CCC(F)(F)CC1,MUVOSHVFUAHKEO-UHFFFAOYSA-N
+rxn:2:109592:172269,CCC(C)c1ccc(-c2cc(C(C)NC(C)C3CC(C)CC(C)(C)C3)ccc2OC)cc1,ZLQVEYJBTAIJIA-UHFFFAOYSA-N
+rxn:2:109848:163337,CCCC(C)(CNC(C)c1cc(-c2ccccc2OCC)n[nH]c1=O)N1CCCN(C)CC1,XNGYXNFPBLNXJE-UHFFFAOYSA-N
+rxn:2:110220:124494,O=S(=O)(c1cccs1)C1CCC(NCC#Cc2ccc(COC3CCCC3)s2)CC1,VHCMTYBRPGDXTK-UHFFFAOYSA-N
+rxn:2:110486:152707,CCOC1(CNC(C)c2ccc(OC)c(-c3cc(=O)[nH]c(=O)[nH]3)c2)CC(C)CC(C)(C)C1,BDEBEJDBTRXWDU-UHFFFAOYSA-N
+rxn:2:111134:128108,CC(C)C(C)N(C)CCNC1C(F)(F)CCCCC12CCC2,KFEABSOYMIMGDP-UHFFFAOYSA-N
+rxn:2:111816:166041,COc1ccc(OC)c2c1OCC[C@@H]2NC1CCC(COS(=O)(=O)c2ccc(C)cc2)CC1,OHWKYVOOLSNBIA-GRERDSQWSA-N
+rxn:2:112787:156199,CCS(=O)(=O)n1cc(-c2ccc3c(c2)CCC3NCc2ccc(C)nc2N(C)C2CCCCCC2)cn1,KKBYSKWJSFQRGT-UHFFFAOYSA-N
+rxn:2:113140:166041,COc1ccc(C)cc1C1CC1CNC1CCC(COS(=O)(=O)c2ccc(C)cc2)CC1,LDYBNPVSXXRVTJ-UHFFFAOYSA-N
+rxn:2:113753:164678,COc1cc(OCC2CCCCC2)ccc1NC1CCC(OS(=O)(=O)c2ccc(C)cc2)CC1,XWCDLVFBMDMSSU-UHFFFAOYSA-N
+rxn:2:114047:156199,CCS(=O)(=O)n1cc(-c2ccc3c(c2)CCC3NCC2CCN(Cc3cc(C4CC4)n[nH]3)CC2)cn1,LBUSDPOGEIJIQY-UHFFFAOYSA-N
+rxn:2:114215:120702,CC(C)C1C(F)(F)C12CCC(NCC1(N(C)Cc3cnn(C)c3)CCN(C)C1)CC2,GIIFZDOTABZGRJ-UHFFFAOYSA-N
+rxn:2:115777:120702,CC(C)C1C(F)(F)C12CCC(NCCc1nccc(N(C)C3CCN(C)CC3)n1)CC2,KQYQJEDEDPICSF-UHFFFAOYSA-N
+rxn:2:116823:160854,CC(C)CCn1c2c(cc(C(C)NC(CSc3nccn3C)C(C)C)c1=O)CN(C)CC2,SHWZTPHVYKUOOD-UHFFFAOYSA-N
+rxn:2:117768:146604,CC(NC(C)C(c1ccncc1)N(C)C(C)C)c1cc2c(n(C3CC3)c1=O)CCN(C)C2,QUVJLZLDNXWZSK-UHFFFAOYSA-N
+rxn:2:117769:158492,CC(C)c1ccc(C(CN2CCCCC2)NCC(C)C(c2ccc3oc(=O)[nH]c3c2)N(C)C)cc1,OMZFOVGQVFGRQO-UHFFFAOYSA-N
+rxn:2:117849:166041,COc1cc(CNC2CCC(COS(=O)(=O)c3ccc(C)cc3)CC2)ccc1OC1CCOCC1,CZMWDHCXWHBIOM-UHFFFAOYSA-N
+rxn:2:119728:156199,CCS(=O)(=O)n1cc(-c2ccc3c(c2)CCC3NCc2cc(CN3CCCC4CCCCC43)on2)cn1,CJAVEDGLUMMZDD-UHFFFAOYSA-N
+rxn:2:120592:148695,COCCN1CCN(c2ncccc2NC(C)c2ccc(-c3ccc(C)cc3C)n(CC(C)C)c2=O)CC1,SQWCEFKERPUMQN-UHFFFAOYSA-N
+rxn:2:120670:156199,CCS(=O)(=O)n1cc(-c2ccc3c(c2)CCC3NOCC2CCN(CC3CCCO3)CC2)cn1,GUSNFPZJBZRFEG-UHFFFAOYSA-N
+rxn:2:120702:156863,CC(C)C1C(F)(F)C12CCC(NC(C)(C)C(c1ccc3[nH]c(=O)[nH]c3c1)N(C)C)CC2,LCKQPWAEMHKYCK-UHFFFAOYSA-N
+rxn:2:121706:156199,CCS(=O)(=O)n1cc(-c2ccc3c(c2)CCC3NCC2(N(C)CC3CC3)CCN(C)CC2)cn1,VRKQDGJUAMCFCH-UHFFFAOYSA-N
+rxn:2:121900:147728,CC(=O)c1ccc(C2C(CSC(C)Nc3cc(=O)[nH]c(N4CCN(C)CC4)n3)C2(F)F)cn1,OBYNEDJNPSLSIC-UHFFFAOYSA-N
+rxn:2:121900:156343,CC(=O)c1ccc(C2C(CCSC(C)Nc3cc(=O)[nH]c(N4CCN(C)CC4)n3)C2(F)F)cn1,RTDVAWXVPCCTMX-UHFFFAOYSA-N
+rxn:2:121900:93304,CCN(C(C)C)C(C)C(Nc1cc(=O)[nH]c(N2CCN(C)CC2)n1)c1cc(C)ccc1C,SQPCGLRHLYEKCT-UHFFFAOYSA-N
+rxn:2:122269:166041,COc1sc(C2CCCC2)cc1CNC1CCC(COS(=O)(=O)c2ccc(C)cc2)CC1,HMJQVXJJCHALLN-UHFFFAOYSA-N
+rxn:2:122412:143784,CCC(NCc1nccc(N2CCC(OC)CC2)n1)c1ccc2oc(=O)c(=O)n(OCC(C)C)c2c1,JUDMKOCTZLHFGU-UHFFFAOYSA-N
+rxn:2:122859:163813,CCN1CCN(c2nc(NC(C)SCC#Cc3ccc(C(=O)C4CC4)cc3)cc(=O)[nH]2)CC1,IAWMKDXTWCSBOG-UHFFFAOYSA-N
+rxn:2:122859:84742,CCN1CCN(c2nc(NC(CN(C)CC(C)C)c3ccc(C)cc3C)cc(=O)[nH]2)CC1,IBHGSQUZAWYNBE-UHFFFAOYSA-N
+rxn:2:122859:84774,CCc1ccc(C(Nc2cc(=O)[nH]c(N3CCN(CC)CC3)n2)C(C)N(C)C(C)C)cc1,RFOIEZIXQSQDBZ-UHFFFAOYSA-N
+rxn:2:124622:120702,CC(C)C1C(F)(F)C12CCC(NCc1ccc(CN(C)C3CCN(C)CC3)o1)CC2,GGERRMSZBIMKEZ-UHFFFAOYSA-N
+rxn:2:124973:164350,CCC(NC(C)c1ccc(-c2cc(OC)ccc2OC)[nH]c1=O)C(C)N1CC(C)OC(C)(C)C1,VLGYSTYIJLVVFN-UHFFFAOYSA-N
+rxn:2:125033:144270,CC(=O)c1cccc(C2C(CSC(C)Nc3cc(=O)[nH]n3C(C)C3CCC3)C2(F)F)n1,JYRKTJBOOYUHIH-UHFFFAOYSA-N
+rxn:2:125033:156343,CC(=O)c1ccc(C2C(CCSC(C)Nc3cc(=O)[nH]n3C(C)C3CCC3)C2(F)F)cn1,ICCUTWQBGRWVLZ-UHFFFAOYSA-N
+rxn:2:126293:156199,CCS(=O)(=O)n1cc(-c2ccc3c(c2)CCC3Nc2cncnc2OC2CCCC2N(C)C2CC2)cn1,JHFQHFMABNVEQK-UHFFFAOYSA-N
+rxn:2:126512:119754,CCC1C(F)(F)C12CCC(NCc1cn(CCN(C)C)nc1C(C)(C)C)CC2,BHSJXBOVICVNQV-UHFFFAOYSA-N
+rxn:2:126811:145280,CCC(C)C(CN1CCCN(C)CC1)NC(C)c1cc2cc(-c3cnc(OC)nc3)ccc2oc1=O,VTSIFCRXGWQJBJ-UHFFFAOYSA-N
+rxn:2:127288:150092,Cc1c(C(C)NC(C)c2cnc(-c3ccc(OC4CCOCC4)nc3)cn2)cnn1C1CCS(=O)(=O)C1,NIJVAWYXMQVJJV-UHFFFAOYSA-N
+rxn:2:127473:166041,COc1cc(O[C@@H]2CCOC2)ccc1NC1CCC(COS(=O)(=O)c2ccc(C)cc2)CC1,YVPOOPGKERKKBJ-QETWGEEDSA-N
+rxn:2:127647:156199,CCS(=O)(=O)n1cc(-c2ccc3c(c2)CCC3NCC(C2CCCC2)N(C)C2CCCN(C)C2)cn1,DDKTUQKYWLVQLS-UHFFFAOYSA-N
+rxn:2:128171:144936,COc1ccc(C(NCC2(N(C)C)CCN(C)CC2)c2cnc(/N=C/N(C)C)s2)cc1,NISVHTGWOLHAAV-YZSQISJMSA-N
+rxn:2:128171:151346,COc1ccc(C(NCC2(N(C)C)CCN(C)CC2)c2cnc(N=CN(C)C)s2)cc1,NISVHTGWOLHAAV-UHFFFAOYSA-N
+rxn:2:128765:126794,CC(NCC(C)(C(C)C)N1CCC(N(C)C)CC1)c1cccc(C2(F)CC2)c1,HJJGCKMEYFTAER-UHFFFAOYSA-N
+rxn:2:129395:161224,CCC(NC(c1c[nH]c(C(=O)/N=C/N(C)C)c1)c1ccccc1C)c1cnc(N2CCN(C)CC2)c(C)c1,DUHMYRKTGYSJKK-FMFFXOCNSA-N
+rxn:2:129395:161879,CCC(NC(c1c[nH]c(C(=O)N=CN(C)C)c1)c1ccccc1C)c1cnc(N2CCN(C)CC2)c(C)c1,DUHMYRKTGYSJKK-UHFFFAOYSA-N
+rxn:2:129951:156199,CCS(=O)(=O)n1cc(-c2ccc3c(c2)CCC3NC2(c3nc(C)cc(C4CCCN(C)C4)n3)CC2)cn1,PKSFHZIUIUPRQE-UHFFFAOYSA-N
+rxn:2:130417:140202,CC(NCC1(OC2CCOCC2)CCCCC1)c1ccc(OS(C)(=O)=O)cc1,MYHYRIPMTQWLMF-UHFFFAOYSA-N
+rxn:2:130599:166041,COc1ccc(C2(NC3CCC(COS(=O)(=O)c4ccc(C)cc4)CC3)CCCC2)c(C)c1,ODNYWBFONZVIJI-UHFFFAOYSA-N
+rxn:2:131088:156199,CCS(=O)(=O)n1cc(-c2ccc3c(c2)CCC3NCCC2CCC(N3CCC(N(C)C)C3)C2)cn1,UMUOGDLQHHUKNF-UHFFFAOYSA-N
+rxn:2:133599:155591,CCS(=O)(=O)c1ccc(-c2ccc(C(C)NCC3(N(C)C4CCOCC4)CCN(C)CC3)nc2)nc1,HCQUFWPCNMRFCB-UHFFFAOYSA-N
+rxn:2:133599:156199,CCS(=O)(=O)n1cc(-c2ccc3c(c2)CCC3NCC2(N(C)C3CCOCC3)CCN(C)CC2)cn1,CCJQUFLBLNYOAL-UHFFFAOYSA-N
+rxn:2:134309:147968,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)N[C@@H](CC(C)C)c1ccc(C)c(OC)c1,PLCDKIAFWJQWDR-CHQVSRGASA-N
+rxn:2:134439:160431,COc1cc(C2CC(NC3CCCCCC3OS(=O)(=O)c3ccc(C)cc3)C2)c(OC)cc1C,DGIHZYBVANPOGL-UHFFFAOYSA-N
+rxn:2:134614:152573,CCc1nc2cc(C(CN3CC(C)CC(C)C3)NC(C)C(c3cccc(C)c3)N(C)OC)ccc2[nH]1,VTDIHTMHXDVQFE-UHFFFAOYSA-N
+rxn:2:137901:166041,COc1ccc(C2CCC(NC3CCC(COS(=O)(=O)c4ccc(C)cc4)CC3)CC2)cc1C,PHRMMEZHYPPMLL-UHFFFAOYSA-N
+rxn:2:138546:106532,CC(CCC(c1ccc2c(c1)OCCO2)N(C)C)Nc1ccc(N2CCC(N(C)C)CC2)cn1,VGEGOVAUQUKNGF-UHFFFAOYSA-N
+rxn:2:138546:117244,CC(C)CCC(CC(C)C)Nc1ccc(N2CCC(N(C)C)CC2)cn1,CPVZAOZGWAYEJZ-UHFFFAOYSA-N
+rxn:2:138546:123273,CC(C)OCCC(Nc1ccc(N2CCC(N(C)C)CC2)cn1)C(C)C,AAEUQGSNVDDMDS-UHFFFAOYSA-N
+rxn:2:138546:136477,CC(C)[Si](C(C)C)(C(C)C)n1ccc2c1CCCC2Nc1ccc(N2CCC(N(C)C)CC2)cn1,UZOYMSHALUNLNA-UHFFFAOYSA-N
+rxn:2:138546:168769,CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)Nc1ccc(N2CCC(N(C)C)CC2)cn1,UOVRFZKUEBATLW-UHFFFAOYSA-N
+rxn:2:138546:67548,CC(C)c1nc(CCN(C)C)sc1C(C)Nc1ccc(N2CCC(N(C)C)CC2)cn1,QDPQKHLLWMCUPG-UHFFFAOYSA-N
+rxn:2:138546:68461,CC1CCN(CC(Nc2ccc(N3CCC(N(C)C)CC3)cn2)c2cccn2C)C(C)C1,OFWDDLLHAVIWOY-UHFFFAOYSA-N
+rxn:2:138546:80611,CC(C)[Si](C(C)C)(C(C)C)n1ccc2c1CCC2Nc1ccc(N2CCC(N(C)C)CC2)cn1,RPHLWQMBOHFWPB-UHFFFAOYSA-N
+rxn:2:138595:166041,COc1ccc([C@@H](NC2CCC(COS(=O)(=O)c3ccc(C)cc3)CC2)C2CCC2)c(C)c1,YUBUYQCVJOCQPR-ZKPZBSICSA-N
+rxn:2:139034:147968,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)NC(c1ccc(OC)cc1OC)C1CC1C,SGDFPJAGRIHFCR-UHFFFAOYSA-N
+rxn:2:139425:119754,CCC1C(F)(F)C12CCC(NCC(C)(C(C)C)N(C)C1CCCC1)CC2,ZPWDFDCJQRXDOL-UHFFFAOYSA-N
+rxn:2:139425:141212,CC(C)C(C)(CNC1CCC(F)(F)C2CCC12)N(C)C1CCCC1,DQWFFYYKKRIBAC-UHFFFAOYSA-N
+rxn:2:139580:120702,CC(C)C1C(F)(F)C12CCC(Nc1cccc(C(C)N(C)C3CCN(C)CC3)c1)CC2,IIGLJDYWATUARJ-UHFFFAOYSA-N
+rxn:2:140318:169623,Cc1cc(C)c(-c2ccc(C(C)NC3CCCCC3OS(C)(=O)=O)c3c2OCO3)c(C)c1,JNXVNNAYKBHNDL-UHFFFAOYSA-N
+rxn:2:140761:162907,C=C=Cc1ccc(C(C)NC(C)C(OC2CCCCC2C)c2cccnc2)c(-c2cc(=O)[nH]cc2OC)c1,YVSZSNNMCIIAIB-UHFFFAOYSA-N
+rxn:2:141270:143097,CC(C)Cn1c2c(cc(C(C)NC(C)c3cccc(-c4ccnc(N5CCN(C)CC5)c4)n3)c1=O)CCC2,UGABVYBJFYHTPH-UHFFFAOYSA-N
+rxn:2:141270:149971,CC(C)Cn1c2c(cc(C(C)NC(C)c3cc(-c4ccnc(N5CCN(C)CC5)c4)ccn3)c1=O)CCC2,GTKFFBIINONGCK-UHFFFAOYSA-N
+rxn:2:141355:156199,CCS(=O)(=O)n1cc(-c2ccc3c(c2)CCC3NCC(N(C)CC2CCCCC2)C(C)(C)C)cn1,NUCOCBTWSUSUIB-UHFFFAOYSA-N
+rxn:2:141916:152317,Cc1nc(CC(CC2CCCCC2)NC(C)c2ccc(OCc3ccccc3)c3c2=CCC(=O)N=3)cs1,DUQBKTVWIDHIEH-UHFFFAOYSA-N
+rxn:2:142064:140202,CC(NCC1(N2CCCN(C)CC2)CCSC1)c1ccc(OS(C)(=O)=O)cc1,NXFPOWVDCMNATJ-UHFFFAOYSA-N
+rxn:2:143480:120702,CC(C)C1C(F)(F)C12CCC(NC1(C(c3ccc4oc(=O)[nH]c4c3)N(C)C)CC1)CC2,CXPOBQQOWBZKRK-UHFFFAOYSA-N
+rxn:2:146204:119754,CCC1C(F)(F)C12CCC(Nc1ccc3c(c1)nc(C)n3C(C)CCN(C)C)CC2,OFCNWQJBXPPNPM-UHFFFAOYSA-N
+rxn:2:149169:120702,CC(C)C1C(F)(F)C12CCC(NCC(c1ccc3c(c1)ncn3C1CC1)N(C)C)CC2,FRRWMCJHYBRBAO-UHFFFAOYSA-N
+rxn:2:153668:120702,CC(C)C1C(F)(F)C12CCC(Nc1nc3ccccc3n1CC(C)(C)CN(C)C)CC2,DZXPLLNSYDYLDK-UHFFFAOYSA-N
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