Added 103 molecules from epoch 17301 for Q4QQW4

Q4QQW4_molecules.csv

@@ -34124,3 +34124,106 @@ rxn:1:62565:9529,N#CC1=C(n2cccc2)N(c2cc(Cl)cc(Cl)c2)C2=C(C(=O)CCC2)C12C(=O)N(Cc1
 rxn:1:8150:59780,Nc1nccc(C2CN(C(=O)c3cn(C4CCCN(S(=O)(=O)N5CCCCCC5)C4)nn3)C2)n1,UWABKMCJEHQJJR-UHFFFAOYSA-N
 rxn:1:8267:49479,Cn1nc(C2CN(C(=O)c3cn(C4CCN(S(=O)(=O)N5CCCC5)CC4)nn3)C2)c2cccnc21,YJGWYODQNIFTAT-UHFFFAOYSA-N
 rxn:1:9268:59962,N#CC1=C(n2cccc2)N(c2ccc(Br)cn2)C2=C(C(=O)CCC2)C12C(=O)N(Cc1cn(-c3cccc(F)c3C#N)nn1)c1ccccc12,JNSZXHGFEWVEBE-UHFFFAOYSA-N
+rxn:2:100503:146765,CC(NC1(C(C)CC2C3CC4CC(C3)CC2C4)CC1)c1ccc(-c2cnc(=O)[nH]c2)cc1,PGVBVMHXPDQEEQ-UHFFFAOYSA-N
+rxn:2:100503:152120,CC(NC1(C(C)CC2C3CC4CC(C3)CC2C4)CC1)c1cccc(-c2cnc(=O)[nH]c2)c1,MTDGPBVNDVQVLO-UHFFFAOYSA-N
+rxn:2:102776:155591,CCS(=O)(=O)c1ccc(-c2ccc(C(C)Nc3c(C4CCCC4)cnn3C(C)C3CCOC3)nc2)nc1,DULYNCUKXIBIMV-UHFFFAOYSA-N
+rxn:2:102776:155721,CCS(=O)(=O)c1ccc(-c2cccnc2C(C)Nc2c(C3CCCC3)cnn2C(C)C2CCOC2)cc1,NMTPXGRDHJPAJK-UHFFFAOYSA-N
+rxn:2:102776:163512,CCS(=O)(=O)c1ccc(-c2ncccc2C(C)Nc2c(C3CCCC3)cnn2C(C)C2CCOC2)cc1,IKGVWYKHXMTYAO-UHFFFAOYSA-N
+rxn:2:103067:148103,COc1ccc(-c2cnn(S(C)(=O)=O)c2)c(C(C)NC(C)c2cc(C34CC5CC(CC(C5)C3)C4)n[nH]2)c1,QSHQQKOCMWBXFO-UHFFFAOYSA-N
+rxn:2:104496:135989,CCC(Nc1cc(C)ccc1OC1CCCCC1N(C)C)C(C)CC(C)C,KQTSTMLCCRNKPO-UHFFFAOYSA-N
+rxn:2:105320:167574,CC(C)n1c2c(nc(NC(c3ccc4ccccc4c3)C34CN5CN(CN(C5)C3)C4)c1=O)CCCCC2,WZIMLXGJMUOQRM-UHFFFAOYSA-N
+rxn:2:107439:159204,CC(C)CC(CN1CCCN(C)CC1)NC(c1ccc(-c2ccc3oc(=O)[nH]c3c2)cc1)C(C)C,QOECTJWIEZOHFL-UHFFFAOYSA-N
+rxn:2:107439:170811,CC(C)CC(CN1CCCN(C)CC1)NC(c1ccc(-c2ccc3c[nH]c(=O)cc3c2)cc1)C(C)C,DZIZBKZJGNOEHL-UHFFFAOYSA-N
+rxn:2:108524:116620,CC(C)C(CN1CCCN(C)CC1)NC(c1ccccc1)C1(F)CCCCC1,OKZBHLKXHNJCOQ-UHFFFAOYSA-N
+rxn:2:109890:123251,CC(C)CC(C)N(C)C1CCCCCC1NC1CCC[Si](C)(C)CC1,HBJDAZLPTLGREX-UHFFFAOYSA-N
+rxn:2:110308:152737,CCC(N[C@H](c1nnc(C2CCCC2)o1)C1CCCCC1)c1cccc(-c2cnn(S(C)(=O)=O)c2)c1,KOZNKYRHRCETPO-BBMPLOMVSA-N
+rxn:2:110698:117698,CC(CCCN(C)C(C)C)NCCN1CCC(F)CC1,MCZTYGFJKMBGKD-UHFFFAOYSA-N
+rxn:2:110698:133356,CC(CCCN(C)C(C)C)NCC1(F)CCCC(C)(C)C1,HSOMGSXQVHGCDH-UHFFFAOYSA-N
+rxn:2:114309:120350,C[C@@H]1C[C@@]2(C)C[C@H](NC(CN3CCN(C)CC3)c3cccn3C)C[C@@](C)(C1)C2,HVFHQGCQHANIJQ-HKNXFULFSA-N
+rxn:2:116210:118859,CC(C)Oc1nn(C(C)C)cc1C(C)NCC12CCC(N(C)C)(CC1)CC2,ULZQUFARXZXCKU-UHFFFAOYSA-N
+rxn:2:116990:159204,CCC(NC(c1ccc(-c2ccc3oc(=O)[nH]c3c2)cc1)C(C)C)C(C)N(C)C1CCCN(C)C1,XLFWVVOVHXAOEP-UHFFFAOYSA-N
+rxn:2:116990:170811,CCC(NC(c1ccc(-c2ccc3c[nH]c(=O)cc3c2)cc1)C(C)C)C(C)N(C)C1CCCN(C)C1,KZMCMGTUMQPMTH-UHFFFAOYSA-N
+rxn:2:117066:121058,CC(NCC1(N(C)CC2CCCO2)CCCSC1)c1ccc(OS(=O)(=O)[O-])cc1,SZIFSQFUQRDJMO-UHFFFAOYSA-M
+rxn:2:120261:133356,CC(CCN(C)C(C)C)NCC1(F)CCCC(C)(C)C1,MVRFWOPCZZMFJU-UHFFFAOYSA-N
+rxn:2:121058:140202,CC(NCC1(N(C)CC2CCCO2)CCCSC1)c1ccc(OS(C)(=O)=O)cc1,APJYLOITPRMUJE-UHFFFAOYSA-N
+rxn:2:121587:146079,Cc1[nH]c(=O)[nH]c(=O)c1-c1ccccc1C(C)NC(C(C)(C)C)C12CC3CC(CC(C3)C1)C2,QLOLVJHMYPDINN-UHFFFAOYSA-N
+rxn:2:123990:148922,CC(NCCO[Si]12OCCN(CCO1)CCO2)c1sccc1-c1ccnc(S(C)(=O)=O)n1,ANKMJSPVCMLJQX-UHFFFAOYSA-N
+rxn:2:124727:167574,CC(C)c1c2c([nH]c(=O)c1NC(c1ccc3ccccc3c1)C13CN4CN(CN(C4)C1)C3)CCN(C)C2,QZXAEUSKZIHAJQ-UHFFFAOYSA-N
+rxn:2:125535:156199,CCS(=O)(=O)n1cc(-c2ccc3c(c2)CCC3NC(CC(C)C)c2ncc(C3CCCCC3)[nH]2)cn1,ZPOJBQSYUWCKJN-UHFFFAOYSA-N
+rxn:2:126150:134293,COC(CNC(c1ccc(C(C)C)cc1C(C)C)C(C)C)C1CCOC1,PJBPWLQXGUCBNC-UHFFFAOYSA-N
+rxn:2:126690:143818,CC(C)CC12CN3CCN(CC(C3)C1NC(C)CC(c1ccc3[nH]c(=O)[nH]c3c1)N(C)C)C2,RMVFDXUVPTZJPP-UHFFFAOYSA-N
+rxn:2:126811:169812,CCC(C)C(CN1CCCN(C)CC1)NC(c1ccc(-c2c[nH]c(=O)c3ccccc23)cc1)C(C)C,KBANFMYAOMBKEH-UHFFFAOYSA-N
+rxn:2:127526:143480,CC(C)CC(C(NC1(C(c2ccc3oc(=O)[nH]c3c2)N(C)C)CC1)c1ccccc1)N1CCCC1,VWVNMICBKIUMIE-UHFFFAOYSA-N
+rxn:2:127647:164321,CC(C)C(NCC(C1CCCC1)N(C)C1CCCN(C)C1)c1ccc(-c2ccc3[nH][nH]c(=O)c3c2)cc1,IRTJZHVVIAJTIR-UHFFFAOYSA-N
+rxn:2:128711:162583,CC(C)CC(NC(c1ccc(-c2cnn(S(C)(=O)=O)c2)cc1)C1CC1)c1nc(C2CCCCC2)no1,ZPNZWBRTZNTUOJ-UHFFFAOYSA-N
+rxn:2:130348:148822,CC12CN3CN(C1)CC(c1cccs1)(C3)C2NC(c1ccc(S(C)(=O)=O)cc1)C1CCCCC1,VXMWPRWRXOVRNU-UHFFFAOYSA-N
+rxn:2:131965:164099,CC(NC1CCOC2(C1)CN1CCC2CC1)c1cc(-c2ccc(S(C)(=O)=O)nc2)cs1,FBWDUOFGMTUTBT-UHFFFAOYSA-N
+rxn:2:131965:164745,CC(NC1CCOC2(C1)CN1CCC2CC1)c1cccnc1-c1ccc(S(C)(=O)=O)nc1,CSINAJQKOOFESC-UHFFFAOYSA-N
+rxn:2:136168:140482,COC(CNC(c1cc2c(c(C(C)C)c1)OCCCC2)C(C)C)C1CCSC1,BNDWJYRWRDLSFK-UHFFFAOYSA-N
+rxn:2:139274:153662,CCc1ccc(C(N[C@@H]2CC[C@H](CS(=O)(=O)F)C2)C23CN4CN(CN(C4)C2)C3)cc1,NQKNAYNHQVXEPY-PALXJHBUSA-N
+rxn:2:139310:153662,CCc1ccc(C(NCC2CC(OS(C)(=O)=O)C2)C23CN4CN(CN(C4)C2)C3)cc1,PNTCWKATGWMONH-UHFFFAOYSA-N
+rxn:2:139310:167574,CS(=O)(=O)OC1CC(CNC(c2ccc3ccccc3c2)C23CN4CN(CN(C4)C2)C3)C1,KSMROQCBSOUISU-UHFFFAOYSA-N
+rxn:2:139522:162583,CC(C)Cc1noc(C(NC(c2ccc(-c3cnn(S(C)(=O)=O)c3)cc2)C2CC2)C2CCCCC2)n1,NKFSFTSNNVFFPD-UHFFFAOYSA-N
+rxn:2:142142:145150,CC(C)CC12CC3CC(C1)C(C(C)NC(C)c1ncc(-c4ccc5[nH]c(=O)[nH]c5c4)cn1)C(C3)C2,FVWBWBPUDVPVGG-UHFFFAOYSA-N
+rxn:2:142169:159204,CC(C)C(CCN1CCCN(C)CC1)NC(c1ccc(-c2ccc3oc(=O)[nH]c3c2)cc1)C(C)C,YYVYJVKISUQKTF-UHFFFAOYSA-N
+rxn:2:142169:170811,CC(C)C(CCN1CCCN(C)CC1)NC(c1ccc(-c2ccc3c[nH]c(=O)cc3c2)cc1)C(C)C,CNEPCAIMHSJDQR-UHFFFAOYSA-N
+rxn:2:147968:168277,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)NC(C)C1(c2ccc3oc(=O)[nH]c3c2)COC1,OHWPNNBUTARJMY-UHFFFAOYSA-N
+rxn:2:148103:163096,COc1ccc(-c2cnn(S(C)(=O)=O)c2)c(C(C)Nc2nc(C34CC5CC(CC(C5)C3)C4)cc(=O)[nH]2)c1,NDVJWVFYQVVEGH-UHFFFAOYSA-N
+rxn:2:153663:154180,Cc1nn(C23CC4CC(CC(C4)C2)C3)c(=O)n1NC1COc2cc(-c3cnn(S(C)(=O)=O)c3)ccc21,CFGGJRYKFVBIFU-UHFFFAOYSA-N
+rxn:2:153663:165217,Cc1nn(C23CC4CC(CC(C4)C2)C3)c(=O)n1NC1COc2cccc(-c3cnn(S(C)(=O)=O)c3)c21,QVNJGHVKWAVRKL-UHFFFAOYSA-N
+rxn:2:154155:153663,Cc1nn(C23CC4CC(CC(C4)C2)C3)c(=O)n1NC1COc2ccc(-c3cnn(S(C)(=O)=O)c3)cc21,LWJXJJKMSNUJJB-UHFFFAOYSA-N
+rxn:2:66273:88564,COc1cc(NC2C3(C)CCC4C3(C)COC42S(=O)(=O)[O-])ccc1OC1COC1,COOWPQFWTMHLEU-UHFFFAOYSA-M
+rxn:2:67700:152317,CC(NC(C)C(c1ccccn1)N1CCCCCC1)c1ccc(OCc2ccccc2)c2c1=CCC(=O)N=2,MODNNVQURQCJQE-UHFFFAOYSA-N
+rxn:2:68129:95209,CC(C1CC1)N(C)C1(CNC[C@@H](F)C2CCOCC2)CCSC1,PWTZMYDPWYUYCE-ZCDVPAHGSA-N
+rxn:2:68813:136110,CCc1sc(C(C)C)cc1C(C)NCC(N(C)OC)C12CC3CC(CC(C3)C1)C2,XUZPHHZQJJQYJG-UHFFFAOYSA-N
+rxn:2:68813:155076,CON(C)C(CNC(c1cccc(-c2ccc3[nH]c(=O)[nH]c3c2)c1)C(C)(C)C)C12CC3CC(CC(C3)C1)C2,DBJVLBKPXNMDRD-UHFFFAOYSA-N
+rxn:2:68813:70085,CCC(NCC(N(C)OC)C12CC3CC(CC(C3)C1)C2)C(c1sccc1C)C(C)C,WXJVJVVGTKYHBZ-UHFFFAOYSA-N
+rxn:2:72272:128480,CCC(NC(c1ccccc1C)C(C)N(C)C)C(C)N1CCC(OC)CC1,OGDQKKPZHJCWFA-UHFFFAOYSA-N
+rxn:2:72383:104916,CCC(CCNC(c1cnc(C2CC2)nc1OC)C(C)C)c1ccc2c(c1)OCCCO2,SCJKZVAXJWDRGZ-UHFFFAOYSA-N
+rxn:2:72515:110698,CC(CCCN(C)C(C)C)NCC1(F)CCC(C)(C)CC1,XKVXTJNCSYGOQG-UHFFFAOYSA-N
+rxn:2:73080:104764,COc1ccc(NC2CC3CCC(C2)N3CCN2CCCCC2)cc1OS(=O)(=O)F,DSCRWPDQOSHBRO-UHFFFAOYSA-N
+rxn:2:73080:107736,COc1ccc(NC2CCC(N(C)CCC3CCC3)CC2)cc1OS(=O)(=O)F,CRKRMGJSSURISB-UHFFFAOYSA-N
+rxn:2:73302:142316,CC(C)c1c(C2CCC2)nn(C(C)C(C)C)c1NC1CCC(n2[se]c3ncccc3c2=O)CC1,LNQHCEVNIZUCCA-UHFFFAOYSA-N
+rxn:2:73674:148922,CC(C)CC(C)OC1CCCCCC1NC(C)c1sccc1-c1ccnc(S(C)(=O)=O)n1,UMUQLBXJAJPSIQ-UHFFFAOYSA-N
+rxn:2:74005:109467,CC(C)Cc1cc(C(C)NCC2(N(C)C3CC3)CN3CCC2CC3)n(C)n1,WEXOAINQXKNMLI-UHFFFAOYSA-N
+rxn:2:74005:83448,CC(C)Cc1cc(C(C)NCC(N(C)C)C23CCC(CC2)C3)n(C)n1,BCAPMKLIUSSSCD-UHFFFAOYSA-N
+rxn:2:74015:148103,COc1ccc(-c2cnn(S(C)(=O)=O)c2)c(C(C)NC(c2noc(C3CCCCCC3)n2)C(C)C)c1,AIHVAQOSSNOCAF-UHFFFAOYSA-N
+rxn:2:74639:120261,CC(CCN(C)C(C)C)NCC1(N(C)C2CCSC2)CCN(C)CC1,ORLVATBCTGWFFU-UHFFFAOYSA-N
+rxn:2:75867:118859,CC(C)COc1nn(C)cc1C(C)NCC12CCC(N(C)C)(CC1)CC2,JLTNKONUWUIESO-UHFFFAOYSA-N
+rxn:2:75867:131298,CC(C)COc1nn(C)cc1C(C)NCCC1(N(C)C)CCCCC1,ARBQZGZYFFEJOH-UHFFFAOYSA-N
+rxn:2:76406:83448,CC(C)C(NCC(N(C)C)C12CCC(CC1)C2)c1nccn1C1CC1,XYEXWAJUEPORMN-UHFFFAOYSA-N
+rxn:2:76572:136168,COC(CNC(C)CC(c1ccc(C(C)C)cc1)N(C)C)C1CCSC1,CDBCURPEPDKBEV-UHFFFAOYSA-N
+rxn:2:76572:137483,COC(CNC(C)CC(c1ccc(C(C)C)cc1)N(C)C)C1CCCSC1,CJFOUSUUHXVZCI-UHFFFAOYSA-N
+rxn:2:78975:155591,CCS(=O)(=O)c1ccc(-c2ccc(C(C)Nc3c(C4CCC4)cnn3C(C)C3CCCOC3)nc2)nc1,DBCAFCZZEMGNMO-UHFFFAOYSA-N
+rxn:2:79331:87493,CCC(C)C1CCCCC1NCC1(CCN(C)C)CC(F)(F)C1,QGBFWSSBNQBUMO-UHFFFAOYSA-N
+rxn:2:79351:162583,CC(NC(c1ccc(-c2cnn(S(C)(=O)=O)c2)cc1)C1CC1)(c1noc(C2CC2)n1)C1CCCCC1,ABUSMLALCSDBGH-UHFFFAOYSA-N
+rxn:2:79494:88564,CC12COC3(S(=O)(=O)[O-])C1CCC2(C)C3NCC12COCC(C1)OC2,KGRHGOUZRRVIRV-UHFFFAOYSA-M
+rxn:2:79523:143818,CC(CC(c1ccc2[nH]c(=O)[nH]c2c1)N(C)C)NC12CCC(C(C)C)(CC1)CC2,GXEQESPNORWLOX-UHFFFAOYSA-N
+rxn:2:80476:109246,CCC(NC1CN(CCCN(C)C)C(C)(C)C1)C1(F)CC1,AHJCMNWIEADSOZ-UHFFFAOYSA-N
+rxn:2:81148:143818,CCC(CNC(C)CC(c1ccc2[nH]c(=O)[nH]c2c1)N(C)C)C1(C(C)C)COC1,PIWYTDBWSPCBNF-UHFFFAOYSA-N
+rxn:2:82412:131298,Cc1nc(CCC(C)NCCC2(N(C)C)CCCCC2)[nH]c1C(C)C,JGBNTLNICVGZTM-UHFFFAOYSA-N
+rxn:2:82716:167574,CC(C)n1c2c(nc(NC(c3ccc4ccccc4c3)C34CN5CN(CN(C5)C3)C4)c1=O)CCCC2,XKEPZIGUGOARSJ-UHFFFAOYSA-N
+rxn:2:83448:127862,CC(C)C(C)N(C)CC(NCC(N(C)C)C12CCC(CC1)C2)c1ccc[nH]1,GIELGRFNAVJKBH-UHFFFAOYSA-N
+rxn:2:83448:161479,CC(CCC1(c2ccc3[nH]c(=O)[nH]c3c2)COC1)NCC(N(C)C)C12CCC(CC1)C2,UFGAGCHUOFUTFH-UHFFFAOYSA-N
+rxn:2:84213:120261,CC(CCN(C)C(C)C)NCC#CCN1CCC(F)CC1,AWNGGMZNCSRSHP-UHFFFAOYSA-N
+rxn:2:84964:146765,CC(NC1(C(C)C2C3CC4CC(C3)CC2C4)CCCC1)c1ccc(-c2cnc(=O)[nH]c2)cc1,AFBNDTKNYAFDTR-UHFFFAOYSA-N
+rxn:2:84964:152120,CC(NC1(C(C)C2C3CC4CC(C3)CC2C4)CCCC1)c1cccc(-c2cnc(=O)[nH]c2)c1,VJAYJIDKUJIUMT-UHFFFAOYSA-N
+rxn:2:86018:167574,CC(C)(NC(c1ccc2ccccc2c1)C12CN3CN(CN(C3)C1)C2)c1cc2c([nH]c1=O)CCCC2,XIRPLELOMSKMKP-UHFFFAOYSA-N
+rxn:2:86285:145150,CC(C)CC12CC3CC(C1)C(CC(C)NC(C)c1ncc(-c4ccc5[nH]c(=O)[nH]c5c4)cn1)C(C3)C2,MVHVCSKWFZIXBR-UHFFFAOYSA-N
+rxn:2:88564:129108,CC1CCCCC1OC(CNC1C2(C)CCC3C2(C)COC31S(=O)(=O)[O-])c1ccsc1,JGSPSMTWRYYUEH-UHFFFAOYSA-M
+rxn:2:88937:95209,CC(C1CC1)N(C)C1(CNC2CCCC2N(C)C)CCSC1,ODCKHDHTXGQYAS-UHFFFAOYSA-N
+rxn:2:89502:138115,CC(CC12CC3CC(C1)CC(N(C)C)(C3)C2)NC(C)c1cn[nH]c1OC(C)C,JNMNWGRCWSKMTH-UHFFFAOYSA-N
+rxn:2:90854:110698,CC(CCCN(C)C(C)C)NCC1(F)CCCCCC1,PKXOAKMLEWUHKQ-UHFFFAOYSA-N
+rxn:2:92298:167070,CC(NC1C2CN3CN(C2)CC1(C1CCCC1)C3)c1cccnc1-c1cnn(S(C)(=O)=O)c1,ZYZGZFJZYHWFDV-UHFFFAOYSA-N
+rxn:2:92636:163603,CCS(=O)(=O)C1(CNC(C)c2csc(-c3cnn(CCC(C)C)c3)c2)CC2(CC2)C1,ADXDAHWMZLWYPR-UHFFFAOYSA-N
+rxn:2:93465:110220,O=S(=O)(c1cccs1)C1CCC(NCCC#Cc2csc(N3CCOCC3)n2)CC1,KNLTXYVTZYZJLE-UHFFFAOYSA-N
+rxn:2:93814:155076,CC(C)C(NC(c1cccc(-c2ccc3[nH]c(=O)[nH]c3c2)c1)C(C)(C)C)C12CC3CC(CC(C3)C1)C2,CEPUOMBXIFUHOQ-UHFFFAOYSA-N
+rxn:2:93814:164955,CC(C)C(NC(c1ccc2[nH]c(=O)[nH]c2c1)C(C)(C)C)C12CC3CC(CC(C3)C1)C2,IIURHTDJCCGLJA-UHFFFAOYSA-N
+rxn:2:94656:95209,CC(C1CC1)N(C)C1(CNC2CCC(F)(C(C)C)CC2)CCSC1,ZLXVTHJRUHKGPH-UHFFFAOYSA-N
+rxn:2:95209:105846,CC(C1CC1)N(C)C1(CNC2CC3CC2(C)C3)CCSC1,MONXSFIITIHKJI-UHFFFAOYSA-N
+rxn:2:97412:162583,CC(C)Cc1noc(C2(NC(c3ccc(-c4cnn(S(C)(=O)=O)c4)cc3)C3CC3)CCCCCC2)n1,IZFZKPAAKADZSG-UHFFFAOYSA-N
+rxn:2:98580:95209,CC(NCC1(N(C)C(C)C2CC2)CCSC1)c1cc(C2CC2)n(C)n1,HQQJQUWCAFDYTL-UHFFFAOYSA-N
+rxn:2:98661:137483,COC(CNC(CCc1ccc(C(C)C)cc1)C(C)C)C1CCCSC1,POTJBFLJESAYGG-UHFFFAOYSA-N
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