Added 196 molecules from epoch 17422 for O15379

O15379_molecules.csv

@@ -25917,3 +25917,199 @@ FD584B76AC4B3113_D4D768F88D1B94E5_6038_UN,COC1=CC(=CC=C1)C(NC(=O)C2=N[N](N=C2)C3
 FD99C6D5D0FC43CA_1B77D4BF702115EF_6031_UN,O(C(=O)C1=CC(=C(C(=C1)F)N2CCNCCC2)F)CC(N)CC3=CN=CS3,RUNZHHFQFHKSQS-UHFFFAOYSA-N
 FDA9FA65E59889F3_A499041D28603CD6_6031_UN,O(C(=O)C2=C1SC(=NC1=NC(=C2)C3=CN=CC=C3)N4CCCC4)CCN(C)CC5=C(C=CC(=C5)N)Cl,IYVDPJVISAUWQD-UHFFFAOYSA-N
 FF88D3FA9693C67A_5835EDBDA9CCA1EA_6029_UN,C[S](=O)(=O)OC1CCN(CC1)[S](C2=CC=CC(=C2)C3(O)CC3)(=O)=O,KEBWGSPLRYJXJU-UHFFFAOYSA-N
+rxn:2:100356:111610,CCc1ccc(C(CS(C)(=O)=O)NC2(COS(=O)(=O)[O-])CCCC2)s1,SOIDSFLGHVZZRD-UHFFFAOYSA-M
+rxn:2:100673:139138,CC1(C)C2CCC1(CS(=O)(=O)[O-])C(NC1CCN(OCc3ccccc3)CC1)C2,JZGAPEYBXQJFFN-UHFFFAOYSA-M
+rxn:2:102793:104585,CC(CC(C)(C)S(=O)(=O)c1cccs1)NCCCCN1CCSC(C)(C)C1,YCAVLWGVEMXITM-UHFFFAOYSA-N
+rxn:2:105647:149407,CCN1CCN(C(c2cccnc2)C(C)NC(CC2=NCCO2)c2ccc3[nH]c(=O)[nH]c3c2)CC1,IPGWHQLOEOMOOZ-UHFFFAOYSA-N
+rxn:2:105790:112677,CCS(=O)(=O)C(CNCC(C)(C1C2CC3CC(C2)CC1C3)N(C)C)C1CCCC1,LBULEQLYZNIOOD-UHFFFAOYSA-N
+rxn:2:105800:142505,CC(=O)c1ccc(C2C(CCSC(C)Nc3cc(=O)[nH]n3C(C)C3CCCOC3)C2(F)F)nc1,RJQCMIVXINAROT-UHFFFAOYSA-N
+rxn:2:105954:155396,CC(=O)c1ccc(C2C(CSC(C)Nc3cc(C4CCC4)nn3C(C)C3(C)CC3)C2(F)F)nc1,RJEVTBVBRIFJOZ-UHFFFAOYSA-N
+rxn:2:106196:110003,CC(Nc1ccc(N2CCC(N(C)C)CC2)nc1)c1cnccc1OCCN1CCOCC1,FCHMGWAXBYVLDO-UHFFFAOYSA-N
+rxn:2:106941:149426,CCCC1(c2nc(=O)nc(NC(C)SCCC#Cc3ccc(C(=O)C4CC4)cc3)[nH]2)CC1,UPLGDYVPSIHDHW-UHFFFAOYSA-N
+rxn:2:107213:135343,COS(=O)(=O)CC12CCC(CC1NC(c1cccs1)C1CCS(=O)(=O)CC1)C2(C)C,QZWBVSKWQQVTFJ-UHFFFAOYSA-N
+rxn:2:108479:164467,CCC(NCc1nccc(N2CCC(N(C)C)CC2)n1)c1ccc2oc(=O)c(=O)n(OC(C)C)c2c1,OBCFBYNFZUVXPP-UHFFFAOYSA-N
+rxn:2:108674:84015,Cc1ccccc1C(CNC1CC2CC[C@@]1(CS(=O)(=O)[O-])C2(C)C)N(C)C1CCCC1,ZBMBQJAUJLOBGM-JXPOQIAVSA-M
+rxn:2:108806:117066,CC(NCC1CCC2(CCS(=O)(=O)CC2)O1)c1ccc(OS(=O)(=O)[O-])cc1,AGFXBWNOKPGKLS-UHFFFAOYSA-M
+rxn:2:108806:143151,CC(NCC1CCC2(CCS(=O)(=O)CC2)O1)c1sccc1-c1ccc(S(C)(=O)=O)cc1,YGFBBFFCEQBGFD-UHFFFAOYSA-N
+rxn:2:109303:120702,CC(C)C1C(F)(F)C12CCC(Nc1cnccc1OCCN(C)C)CC2,JHIXQDXULFVPKI-UHFFFAOYSA-N
+rxn:2:109800:149892,CCC(C(NC(C)(C)CN(C)Cc1ccc2oc(=O)[nH]c2c1)c1ccccc1)N1CCCOCC1,CBBFEUXTOLEXMD-UHFFFAOYSA-N
+rxn:2:110003:110698,CC(CCCN(C)C(C)C)Nc1ccc(N2CCC(N(C)C)CC2)nc1,MWYNVSLJUKEBRV-UHFFFAOYSA-N
+rxn:2:110003:144237,CC(=O)c1cncc(C2C(CSC(C)Nc3ccc(N4CCC(N(C)C)CC4)nc3)C2(F)F)c1,KWYYQTDNTGMTDR-UHFFFAOYSA-N
+rxn:2:110003:144270,CC(=O)c1cccc(C2C(CSC(C)Nc3ccc(N4CCC(N(C)C)CC4)nc3)C2(F)F)n1,RFXKOZYBKILTJO-UHFFFAOYSA-N
+rxn:2:110568:146755,CC(Nc1cncnc1OC1(C(C)C)COC1)SCCC#Cc1ccc2c(c1)C(=O)CC2,IWXZUMFJLWJBDE-UHFFFAOYSA-N
+rxn:2:111610:147274,CC(NC1(COS(=O)(=O)[O-])CCCC1)c1ccc(C(F)(F)C(=N)Sc2nnc[nH]2)nc1,AJHBFIIABGRIPG-UHFFFAOYSA-M
+rxn:2:111610:162580,CCC(NC1(COS(=O)(=O)[O-])CCCC1)c1ccc(N2CCS(=O)(=O)CC2)nc1,PQDCMDOWQOMJPJ-UHFFFAOYSA-M
+rxn:2:111610:167745,CS(=O)(=O)c1ccc(C(NC2(COS(=O)(=O)[O-])CCCC2)C23CC(C2)C3)cc1,IGAYMVHCZNCNML-UHFFFAOYSA-M
+rxn:2:111610:95397,COc1ccccc1C(CN1CCN(C)CC1)NC1(COS(=O)(=O)[O-])CCCC1,QGWSHOLRWGJIKB-UHFFFAOYSA-M
+rxn:2:111979:141402,CCC(NCC(F)(F)COS(C)(=O)=O)C12CC3CC(CC(C3)C1)C2,AMMXFWGDEBTZJY-UHFFFAOYSA-N
+rxn:2:112552:147883,Cc1nc2nc(N3CCOCC3)[nH]c(=O)c2cc1C(C)NCC1(N(C)C)CCC(c2ccco2)C1,UHKAMXVVMAJRJS-UHFFFAOYSA-N
+rxn:2:113378:149812,C=C=Cc1cncc(C(NOCC2CCN(C3CCS(=O)(=O)C3)CC2)c2ccccc2)c1,YOCDYLNEOMFPEO-UHFFFAOYSA-N
+rxn:2:113987:152807,COS(=O)(=O)c1ccc(-c2ccsc2C(C)NCC2(CS(C)(=O)=O)CCOCC2)cc1,WVPDOXNFNZGRRE-UHFFFAOYSA-N
+rxn:2:114454:129974,CCS(=O)(=O)C(CNCc1ccc(CS(=O)(=O)F)cc1)C1CCCCC1,TXYTYWNIZRISNJ-UHFFFAOYSA-N
+rxn:2:114498:126606,CCOS(=O)(=O)c1ncccc1NC(CC)CN1CCC(N(C)C)CC1,OFTYDXQNVLVIGD-UHFFFAOYSA-N
+rxn:2:114498:147055,CCC(CN1CCC(N(C)C)CC1)Nc1cn(-c2cncc(C3CC3)c2)nc1C1CC1,IYMDFTWUWSPZKD-UHFFFAOYSA-N
+rxn:2:114498:166501,CCC(CN1CCC(N(C)C)CC1)Nc1cnn(-c2ccnc(C3CC3)c2)c1C1CC1,XVSFKVVOCQGLEV-UHFFFAOYSA-N
+rxn:2:114498:168242,CCC(CN1CCC(N(C)C)CC1)Nc1cn(-c2cnccc2C2CC2)nc1C1CC1,IABJVPKNQBOLJU-UHFFFAOYSA-N
+rxn:2:115678:154947,CC(NC(CN1CCC(N(C)C)CC1)c1c[nH]c2ccccc12)c1nc(N2CCOCC2)n[nH]1,JIWLCNSLGIYCGA-UHFFFAOYSA-N
+rxn:2:115991:140202,CC(NC1CCOC2(C1)CC1CCC(C2)N1C)c1ccc(OS(C)(=O)=O)cc1,PQCVFTDYPRKXCQ-UHFFFAOYSA-N
+rxn:2:116846:155396,CC(=O)c1ccc(C2C(CSC(C)NC3(CN(C)C)CC3)C2(F)F)nc1,SVFIVNAAYFQYDI-UHFFFAOYSA-N
+rxn:2:116990:151812,CCC(NC(CSc1n[nH]c(=O)[nH]c1=O)c1cccs1)C(C)N(C)C1CCCN(C)C1,QEZAJLOTOYTREY-UHFFFAOYSA-N
+rxn:2:117066:129767,CC(NCCOC1CCC(N(C)C)CC1)c1ccc(OS(=O)(=O)[O-])cc1,WPRHKXDGFPENGN-UHFFFAOYSA-M
+rxn:2:117066:136206,CC(NCC(C1C2CC3CC(C2)CC1C3)N(C)C1CC1)c1ccc(OS(=O)(=O)[O-])cc1,RCOUJYQLZFNQLF-UHFFFAOYSA-M
+rxn:2:117259:149407,CC1CCCC(CNC(CC2=NCCO2)c2ccc3[nH]c(=O)[nH]c3c2)(N(C)Cc2ncccn2)C1,HBCKEGCSKYZRDF-UHFFFAOYSA-N
+rxn:2:117948:148294,CC(C)(C)C(NC1C2CC3CC(C2)CC1C3)c1cccc(S(C)(=O)=O)c1,DYTMAYZFPNZDSU-UHFFFAOYSA-N
+rxn:2:118915:154947,CCCc1nc(C(NC(CN2CCC(N(C)C)CC2)c2c[nH]c3ccccc23)C2CC2)n(C)n1,NMRFANCBHAZPFM-UHFFFAOYSA-N
+rxn:2:120197:143222,CCCC(NCC1(C(C2CCOCC2)N(C)C)COC1)c1ccc(-c2nc3ccsc3c(=O)[nH]2)cc1,HGEHRKISMRRHAR-UHFFFAOYSA-N
+rxn:2:120197:144472,CCCC(NCC1(C(C2CCOCC2)N(C)C)COC1)c1ccc(-c2ccc3n[nH]c(=O)n3n2)cc1,DLGWPVJBTJWXPF-UHFFFAOYSA-N
+rxn:2:120197:152904,CCCC(NCC1(C(C2CCOCC2)N(C)C)COC1)c1ccc(-c2cc3[nH]c(=O)[nH]c3cn2)cc1,DFTRJPOGTLHVKT-UHFFFAOYSA-N
+rxn:2:120197:153893,CC(NCC1(C(C2CCOCC2)N(C)C)COC1)c1sccc1-c1cnc2c(=O)[nH]c(=O)[nH]c2c1,MCWLXLFTLXSTAS-UHFFFAOYSA-N
+rxn:2:120197:155721,CCS(=O)(=O)c1ccc(-c2cccnc2C(C)NCC2(C(C3CCOCC3)N(C)C)COC2)cc1,MJYICFXCLJPTGA-UHFFFAOYSA-N
+rxn:2:120197:162970,CCCC(NCC1(C(C2CCOCC2)N(C)C)COC1)c1ccc(-c2cnc3[nH]c(=O)oc3c2)cc1,ZNUMMNQEZQLSIW-UHFFFAOYSA-N
+rxn:2:120197:163163,CCc1[nH]c(=O)[nH]c1C(NCC1(C(C2CCOCC2)N(C)C)COC1)c1ccc(-n2ccnc2)cc1,BOWJETTUQMGAAR-UHFFFAOYSA-N
+rxn:2:120252:150247,CC(NCC1(N(C)CC2CCCO2)CCN(C)CC1)c1ccc(-c2ccc3n[nH]c(=O)n3c2)s1,VTYCOVTVZPHEON-UHFFFAOYSA-N
+rxn:2:120252:152388,CC(NCC1(N(C)CC2CCCO2)CCN(C)CC1)c1ccc(-c2cc3[nH]c(=O)[nH]c3cn2)s1,JXTISEVUQMMPQC-UHFFFAOYSA-N
+rxn:2:120252:152720,CC(NCC1(N(C)CC2CCCO2)CCN(C)CC1)c1sccc1-c1ccc2n[nH]c(=O)n2c1,BDIJHBRRIAYGDO-UHFFFAOYSA-N
+rxn:2:120678:152050,CC(Nc1snnc1CN1CCN(C)CC1)SCCC#Cc1ccc(C(=O)C(C)C)cc1,BUVPXILPHPXPHS-UHFFFAOYSA-N
+rxn:2:122442:143818,CC1CCC(N(C)Cc2ccoc2CNC(C)CC(c2ccc3[nH]c(=O)[nH]c3c2)N(C)C)CC1,PNFWOXALSGFZSX-UHFFFAOYSA-N
+rxn:2:123001:152388,CC(NCC1(N2CCCC2CN(C)C)CCN(C)C1)c1ccc(-c2cc3[nH]c(=O)[nH]c3cn2)s1,OQFGFRIANNHSDN-UHFFFAOYSA-N
+rxn:2:123406:126600,Cc1ccc(C(C)Nc2ccc(N3CCN(C4COC4)C[C@@H]3C)cn2)c(OS(=O)(=O)F)c1,GWWCWGDMASTZCH-BHWOMJMDSA-N
+rxn:2:123908:168561,CCN(C)CC(NC(C#CN1CCCCC1)c1ccc2[nH]c(=O)[nH]c2c1)c1ccc2c(c1)OCO2,PUDPYKSWZYNTSI-UHFFFAOYSA-N
+rxn:2:125295:130221,O=S(=O)(F)CC1CC(NCCCOC23CC4CC(CC(C4)C2)C3)C1,DDZBVZGRHRXDNZ-UHFFFAOYSA-N
+rxn:2:125295:142060,CCC(CNC1CC(CS(=O)(=O)F)C1)N(C)C12CC3CC(CC(C3)C1)C2,VSNSTHZESXGCRN-UHFFFAOYSA-N
+rxn:2:125916:167745,CS(=N)(=O)C1CC(CNC(c2ccc(S(C)(=O)=O)cc2)C23CC(C2)C3)C1,KWKJMJUYFPWYHG-UHFFFAOYSA-N
+rxn:2:127959:152050,CC(Nc1nc(=O)nc(C2(C)CCCO2)[nH]1)SCCC#Cc1ccc(C(=O)C(C)C)cc1,PHDUBPWGXALXAJ-UHFFFAOYSA-N
+rxn:2:128765:149148,CC(C)C(C)(CNC(Cc1cnccn1)c1ccc2oc(=O)n(C)c2c1)N1CCC(N(C)C)CC1,DIOWFEAGMXTHRE-UHFFFAOYSA-N
+rxn:2:128765:149407,CC(C)C(C)(CNC(CC1=NCCO1)c1ccc2[nH]c(=O)[nH]c2c1)N1CCC(N(C)C)CC1,LTGNZSCKJBMWIH-UHFFFAOYSA-N
+rxn:2:128765:156370,CC(CCCc1nc2ccccc2c(=O)[nH]1)NCC(C)(C(C)C)N1CCC(N(C)C)CC1,YBPXDNQTDRQITO-UHFFFAOYSA-N
+rxn:2:129505:172731,CCCCC1CC(C(Nc2ncccc2CN2CCC(N(C)C)CC2)c2nc3ccccc3o2)C1,VCXUXUPPTKKCJK-UHFFFAOYSA-N
+rxn:2:129767:158674,CCC(NCCOC1CCC(N(C)C)CC1)c1ccc(-c2ccn(C3COC3)n2)cc1,QDLBLBJKERKPIM-UHFFFAOYSA-N
+rxn:2:129950:131811,CC(CCCN1CCSCC1)Nc1cccc(N2CCC(N(C)C)CC2)c1,RWOAXOBTAIHGQR-UHFFFAOYSA-N
+rxn:2:130385:149407,Cc1ccc(C)c(C(N(C)C)C2(CNC(CC3=NCCO3)c3ccc4[nH]c(=O)[nH]c4c3)COC2)c1,ZDGIZJWDYVVBEW-UHFFFAOYSA-N
+rxn:2:131088:145705,CC(C)C(NCCC1CCC(N2CCC(N(C)C)C2)C1)c1ccc(-c2cnc3[nH]c(=O)[nH]c3c2)cc1,IUVLZCPFEJMESS-UHFFFAOYSA-N
+rxn:2:131811:113250,CC(CCCCN1CCCSCC1)Nc1cccc(N2CCC(N(C)C)CC2)c1,WAFBZGSNNOYJIT-UHFFFAOYSA-N
+rxn:2:131811:147883,Cc1nc2nc(N3CCOCC3)[nH]c(=O)c2cc1C(C)Nc1cccc(N2CCC(N(C)C)CC2)c1,WOXYGNMHRVISDL-UHFFFAOYSA-N
+rxn:2:135267:143818,CC1CN(C)CC(CNC(C)CC(c2ccc3[nH]c(=O)[nH]c3c2)N(C)C)N(Cc2ccncc2)C1,HJIYGJXEAGHZHR-UHFFFAOYSA-N
+rxn:2:135476:156863,CC1CC(C)Oc2cc(C(NC(C)(C)C(c3ccc4[nH]c(=O)[nH]c4c3)N(C)C)C3CC3)ccc2O1,JUIIWKNPAPBCAP-UHFFFAOYSA-N
+rxn:2:136206:84015,CN(C1CC1)C(CNC1CC2CC[C@@]1(CS(=O)(=O)[O-])C2(C)C)C1C2CC3CC(C2)CC1C3,SGSIBYQFJOHEHV-UXBXVQQBSA-M
+rxn:2:136406:143818,CCCc1cnc(N(C)C2CCC(NC(C)CC(c3ccc4[nH]c(=O)[nH]c4c3)N(C)C)CC2)nc1,YFEBOAIUMSOKCS-UHFFFAOYSA-N
+rxn:2:137385:149407,CC(NC(CC1=NCCO1)c1ccc2[nH]c(=O)[nH]c2c1)C(c1ccncc1)N(C)C1CCOCC1,CKRLNHCIMSKPEM-UHFFFAOYSA-N
+rxn:2:138182:136090,CC(=O)c1ccc(C#CCSC(C)Nc2nc(CN3CCC(N(C)C)CC3)cs2)cn1,FXOQNKKWRFXSEV-UHFFFAOYSA-N
+rxn:2:138182:164467,CCC(Nc1nc(CN2CCC(N(C)C)CC2)cs1)c1ccc2oc(=O)c(=O)n(OC(C)C)c2c1,ZVQMSSRRNWVEQO-UHFFFAOYSA-N
+rxn:2:138546:141775,CCC(Nc1ccc(N2CCC(N(C)C)CC2)cn1)c1ccc(N2CCN(C(C)C)CC2)nc1C,ZULSIBKYEQGBEN-UHFFFAOYSA-N
+rxn:2:138546:147524,CCc1nc2cc(C(CCN3CCCC3)Nc3ccc(N4CCC(N(C)C)CC4)cn3)ccc2[nH]1,MVPCGWLVDWATPP-UHFFFAOYSA-N
+rxn:2:138546:87087,CCC(Nc1ccc(N2CCC(N(C)C)CC2)cn1)c1cnc(N2CCN(C(C)C)CC2)cc1C,GKDRWQBGUGPWBL-UHFFFAOYSA-N
+rxn:2:138573:142505,CC(=O)c1ccc(C2C(CCSC(C)NC3(C)CN(C)C3)C2(F)F)nc1,LHBJUOXUQWCEPI-UHFFFAOYSA-N
+rxn:2:141552:161479,CC(CCC1(c2ccc3[nH]c(=O)[nH]c3c2)COC1)Nc1cncnc1OC1CCC(N(C)C)CC1,LHFXQQULBUKSLL-UHFFFAOYSA-N
+rxn:2:143544:149822,CCC(Nc1ncnc2c1[nH]c(=O)n2CCN(C)C)c1ccc(C2C(CSC(C)=O)C2(F)F)cc1,IWYOJZFODZGKQY-UHFFFAOYSA-N
+rxn:2:144025:73038,CCC(NCCC(c1ccc2[nH]c(=O)oc2c1)N(C)C)c1cnc(N2CCN(CC)CC2)cc1C,YMZQQVAVYBIHOL-UHFFFAOYSA-N
+rxn:2:149407:141368,CC1CCC(NC(CC2=NCCO2)c2ccc3[nH]c(=O)[nH]c3c2)C(CN(C)Cc2ccoc2)C1,IIKACRKEXSXPCR-UHFFFAOYSA-N
+rxn:2:153416:117468,CCC(NC(C)CN(C)Cc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(N2CCN(C(C)C)CC2)nc1,WQDYWCBWBZDKRF-UHFFFAOYSA-N
+rxn:2:155563:154947,CCc1nn2c(NC(CN3CCC(N(C)C)CC3)c3c[nH]c4ccccc34)cc(C3CC3)nc2c1C1CC1,RSOJATDCONOXKW-UHFFFAOYSA-N
+rxn:2:156341:72574,CC1CCC(NC(C)CN(C)Cc2ccc3[nH]c(=O)oc3c2)C(CN(C)Cc2nccn2C)C1,QVSQCTLNAGLJJM-UHFFFAOYSA-N
+rxn:2:161829:114498,CCc1nn(-c2ccncc2C(C)C)c(NC(CC)CN2CCC(N(C)C)CC2)c1C,XTONRPVLZGFEAE-UHFFFAOYSA-N
+rxn:2:163399:83263,CC(C)c1cc(C(NC2CCN(CCCCN(C)C)C(C)C2)c2cccs2)c(=O)[nH]n1,DCNIXRXQLNGWCA-UHFFFAOYSA-N
+rxn:2:66049:154947,CCCC1CC(C(NC(CN2CCC(N(C)C)CC2)c2c[nH]c3ccccc23)c2ccnn2C)C1,LXLIRRVHYNKZTA-UHFFFAOYSA-N
+rxn:2:66824:141775,CCC(Nc1n[nH]c2cc(OCCN(C)C)ccc12)c1ccc(N2CCN(C(C)C)CC2)nc1C,BAVKQWWLXIRCDH-UHFFFAOYSA-N
+rxn:2:67432:152317,CC(NC(C)c1ccc(OCc2ccccc2)c2c1=CCC(=O)N=2)c1nc(CCN2CCOCC2)n[nH]1,JRQRLGFRKVRZLD-UHFFFAOYSA-N
+rxn:2:68083:146538,CCOC1(CNC(c2ccc(OC)cc2)c2c[nH]c(C(=O)N=CN(C)C)c2)CCOC1,WPXROFADTTZPIM-UHFFFAOYSA-N
+rxn:2:68298:74888,CC(NCC(C1CCOC1)N1CCC(N(C)C)CC1)c1c(-c2ccsc2)cnn1C,HISWIBTYFILTDE-UHFFFAOYSA-N
+rxn:2:69532:81944,CCC(Nc1ccn(CCN2CCCC2)n1)C1CCN(C2CCCC2)C1,DCXLMNGCXMZQAP-UHFFFAOYSA-N
+rxn:2:69705:166663,CC(C)[C@@H]1C[C@@H](NC(C#CN2CCN(C)CC2)c2ccc3[nH]cnc3c2)[C@H](F)CO1,LANCJRGDDKSDST-XHZPGGPDSA-N
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