Added 204 molecules from epoch 17162 for Q6P6W3

Q6P6W3_molecules.csv

@@ -31835,3 +31835,207 @@ rxn:1:64976:33772,CC(C)(C)[C@H]1CC[C@H](C(=O)Nc2ccc(-c3cn(CC4CC(=O)N(c5ncc(Br)nc
 rxn:1:65397:33772,CC(C)(C)[C@H]1CC[C@H](C(=O)Nc2ccc(-c3cn(CC4CC(=O)N(c5cncc(Br)c5Cl)C4)nn3)nc2)CC1,IGARUGIKVPFARM-YIQCUVMYSA-N
 rxn:1:65436:32455,CC(C)(C)OC(=O)N1CCOCC(c2cn(CC3CC(=O)N(c4nccc(-c5cccnc5)n4)C3)nn2)C1,ZETBSKLFTJIHMA-UHFFFAOYSA-N
 rxn:1:65446:29899,O=C(O)c1n[nH]c(N2CC(Cn3cc(C(=O)N4CC[C@H]5C[C@@H]4C(=O)NCCCN(Cc4ncccc4F)CCOc4ccccc45)nn3)CC2=O)n1,MWABAFRNDVTLGP-GYZHRQORSA-N
+rxn:2:100639:126600,Cc1ccc(C(C)NOC2CCN(CCN3CCOCC3)C2)c(OS(=O)(=O)F)c1,CIGRCPGARIVUBC-UHFFFAOYSA-N
+rxn:2:100874:148296,COC1(CNC2CCC(c3ccc(S(C)(=O)=O)cc3)CC2)CS(=O)(=O)C1,UJBUSRUMQLCQAG-UHFFFAOYSA-N
+rxn:2:102403:138960,CCc1ccc(C(CNC2CCN(C3(c4ccc(OC)cc4)CC3)CC2)N2CCOCC2)cc1,KMHRXYGLYQUVQW-UHFFFAOYSA-N
+rxn:2:102443:91059,CC(=O)c1cn([C@H]2C[C@@H](CSC(C)NOCCC3CC3(F)F)C2)nn1,PHGBYKKETACJDF-LCKMOKORSA-N
+rxn:2:103227:143114,CCn1c(-c2cccs2)ccc(C(C)NCC(C)(C)CN2CCCN(C(C)C)CC2)c1=O,SUPNRXTUXPQORS-UHFFFAOYSA-N
+rxn:2:104513:128342,COc1ccc(CN2CCC(NCC(c3ccc4c(c3)CCO4)N3CCOCC3)C(C)(C)C2)cc1,ATSBTNNYCJKPED-UHFFFAOYSA-N
+rxn:2:104513:136683,COc1ccc2c(c1)C(NCC(c1ccc3c(c1)CCO3)N1CCOCC1)C(C)(C)CC2,GRSIFZCEFWIBMW-UHFFFAOYSA-N
+rxn:2:104545:165978,CCCn1nc(-c2cccs2)cc(C(C)NCC(C)(CC(C)C)N2CCCN(C)CC2)c1=O,GCJPPZWSGNQSHC-UHFFFAOYSA-N
+rxn:2:104874:126600,CSCC(NC(C)c1ccc(C)cc1OS(=O)(=O)F)C1CCCN(C)C1,ZDBNBKLSOZMECV-UHFFFAOYSA-N
+rxn:2:105030:154012,CCC(NC1CC(C)(C)Cc2c1cnn2Cc1ccc(OC)cc1)C(c1ccncc1)N1CCC(C)CC1,VFQJKUUAILEHDD-UHFFFAOYSA-N
+rxn:2:105030:155036,CCC(NC1CC(C)(C)Cc2nn(Cc3ccc(OC)cc3)cc21)C(c1ccncc1)N1CCC(C)CC1,LCTMXDSQFFZUGV-UHFFFAOYSA-N
+rxn:2:105485:137912,CC(=O)c1cn([C@H]2C[C@H](CSC(C)NCc3ccc(N4CCC(N(C)C)CC4)cc3)C2)nn1,DPHLPGVHTIJBFR-LAYIFPRQSA-N
+rxn:2:106010:94760,CCC(c1ccccc1)N1CCC(NCC(c2cccc(OC)c2)N2CCOCC2)C(C)C1,GLXPIPGXMVAOHM-UHFFFAOYSA-N
+rxn:2:106180:146041,CC(NCc1nccc(N2CCN(C3CCC3)CC2)n1)SCC#Cc1ccc2c(c1)C(=O)CCO2,AGIJGZIFZCKMJN-UHFFFAOYSA-N
+rxn:2:106238:138182,CCC(Nc1nc(CN2CCC(N(C)C)CC2)cs1)c1ccc(OCC(C)C)c(C)c1,ITNRXZRZKPSXLL-UHFFFAOYSA-N
+rxn:2:106665:149333,CCC(Cc1cnc(N2CCN(C)CC2)nc1)NC(C)c1ccc(-c2ccc(N3CCCC3)nc2)cc1OC,AIJKDVRNYXXRTR-UHFFFAOYSA-N
+rxn:2:107166:160422,COc1ccccc1C(CNC1CCN(c2ccc(S(C)(=O)=O)cc2)CC1)N1CCOCC1,KYSBPHKAMBPYMD-UHFFFAOYSA-N
+rxn:2:107589:155396,CC(=O)c1ccc(C2C(CSC(C)NC3(c4noc(CN(C)C)n4)CCCCCC3)C2(F)F)nc1,JLARLRVKZZSMMI-UHFFFAOYSA-N
+rxn:2:107980:137912,CC(=O)c1cn([C@H]2C[C@H](CSC(C)Nc3c(C4CCC4)cnn3C(C)C3CC3(F)F)C2)nn1,KDNCTFYKMNGNNY-LROGKXNZSA-N
+rxn:2:108558:117396,CC(=O)c1cncc(CCCSC(C)NCC2(F)CC(C)(C)CC(C)(C)C2)c1,LWJISQDIEZXMAJ-UHFFFAOYSA-N
+rxn:2:108558:139891,CC(=O)c1cncc(CCCSC(C)NCCN2CC(C)C[Si]2(C)C)c1,FUYSVWQUPPJXTC-UHFFFAOYSA-N
+rxn:2:108912:108244,COc1ccc(C)cc1C1(CCC(C)NCC(C)(C)N(C)c2n[nH]c(=O)[nH]c2=O)COC1,IESTWUXBXOQNHR-UHFFFAOYSA-N
+rxn:2:108912:144237,CC(=O)c1cncc(C2C(CSC(C)NCC(C)(C)N(C)c3n[nH]c(=O)[nH]c3=O)C2(F)F)c1,OZQSLCZBRVIYAS-UHFFFAOYSA-N
+rxn:2:108912:172704,CC(NCC(C)(C)N(C)c1n[nH]c(=O)[nH]c1=O)c1cncc(C(F)(F)C(=N)SC2CCCC2)c1,XZYVMECGDZZCDA-UHFFFAOYSA-N
+rxn:2:109418:136378,Cc1cccc(OC2CCN(C)CC2)c1NC1CCN(CCOS(C)(=O)=O)CC1,BOGXEGOPHBVTLE-UHFFFAOYSA-N
+rxn:2:109418:160422,Cc1cccc(OC2CCN(C)CC2)c1NC1CCN(c2ccc(S(C)(=O)=O)cc2)CC1,FSMVZKFGJLYLLD-UHFFFAOYSA-N
+rxn:2:109523:168624,COC1C(C)C(NC(CS(C)(=O)=O)c2ccc(S(C)(=O)=O)cc2)C12CCC2,FZJIPBHCFDYQKV-UHFFFAOYSA-N
+rxn:2:109877:109152,CN(C)CCN1CCC(NCc2ccnc(OCC3CCN(C)CC3)c2)C(C)(C)C1,VQEUTYZLTIFFGO-UHFFFAOYSA-N
+rxn:2:109919:113993,CCC(CC)(NC1CC(C)(C)Oc2c1ccc(OC)c2OC)c1nc(C(C)C)cc(=O)[nH]1,ZOJWODGTFDPHAG-UHFFFAOYSA-N
+rxn:2:110003:79668,CCC(C)C(C)n1ccc2c1CC(C)(C)CC2Nc1ccc(N2CCC(N(C)C)CC2)nc1,WZEZDCWWQPZMSK-UHFFFAOYSA-N
+rxn:2:110568:146755,CC(Nc1cncnc1OC1(C(C)C)COC1)SCCC#Cc1ccc2c(c1)C(=O)CC2,IWXZUMFJLWJBDE-UHFFFAOYSA-N
+rxn:2:110631:151416,CN1CCC(n2c(CNC3CCC(Cc4ccc(S(C)(=O)=O)cc4)CC3)cccc2=O)CC1,JYCAFNZRALYPOR-UHFFFAOYSA-N
+rxn:2:111610:143605,CC(NC1(COS(=O)(=O)[O-])CCCC1)c1ccc(S(=O)(=O)C2CCCCC2)s1,UKZXQTLYVNBNJU-UHFFFAOYSA-M
+rxn:2:112036:155396,CC(=O)c1ccc(C2C(CSC(C)Nc3nn(CC4(C)CCC4)cc3C)C2(F)F)nc1,KUBNYCFLJVDVEP-UHFFFAOYSA-N
+rxn:2:112487:147728,CC(=O)c1ccc(C2C(CSC(C)NCC(C)(C)c3nc(C4CCN(C)CC4)c[nH]3)C2(F)F)cn1,SRHGKZOHASGGHG-UHFFFAOYSA-N
+rxn:2:112931:74174,CCOc1c(NC(C)CCN2CCC(F)(F)CC2)cnn(C(C)C)c1=O,BOIFKNMAWUSEKX-UHFFFAOYSA-N
+rxn:2:113048:143151,CC(NCC1CCOC12CCS(=O)(=O)CC2)c1sccc1-c1ccc(S(C)(=O)=O)cc1,VEQSVIYVNNBTEH-UHFFFAOYSA-N
+rxn:2:113048:151752,CC(NCC1CCOC12CCS(=O)(=O)CC2)c1cc(-c2ccccc2)ccc1OS(=O)(=O)F,JLNOLKBDLZIQJX-UHFFFAOYSA-N
+rxn:2:113238:166019,CC(=O)c1cccc(C2C(CSC(C)NC3(c4nc(C(C)C)cc(=O)[nH]4)CCCCC3)C2(F)F)c1,YRYFYKGHBIAHDM-UHFFFAOYSA-N
+rxn:2:113378:126600,Cc1ccc(C(C)NOCC2CCN(C3CCS(=O)(=O)C3)CC2)c(OS(=O)(=O)F)c1,WILYULDRBKVNFS-UHFFFAOYSA-N
+rxn:2:113527:146056,CCOc1ccc(-c2ccc3c(c2)C(NCc2ccnc(N4CCC(N(C)C)CC4)n2)CC(C)(C)O3)cn1,MRPPHELRSCTVBE-UHFFFAOYSA-N
+rxn:2:113796:144460,CCC(NC1CCN(c2nc(=O)n(C)c(=O)[nH]2)CC1)c1cccc(C2C(CSC(C)=O)C2(F)F)c1,MESSTKAQCPIPAU-UHFFFAOYSA-N
+rxn:2:113993:136504,CCC(CC)(NC(c1ccc(OC)c(OC)c1OC)C(C)(C)C)c1nc(C(C)C)cc(=O)[nH]1,YGPXTNICOWJPIJ-UHFFFAOYSA-N
+rxn:2:114498:150493,CCC(CN1CCC(N(C)C)CC1)Nc1c(C(C)C)c(C)nn1-c1cnccc1OC,RPAMXBFOLJMNCW-UHFFFAOYSA-N
+rxn:2:114498:157320,CCC(CN1CCC(N(C)C)CC1)Nc1c(C(C)C)c(C)nn1-c1ccncc1OC,YCSJTFNHBZHLRT-UHFFFAOYSA-N
+rxn:2:115952:134221,CCC(Nc1ccc(N2CCC(C)(COC)CC2)nc1)c1cnc(N2CCN(C)CC2)cc1C,CHFJRYRHFFIZCM-UHFFFAOYSA-N
+rxn:2:116948:156343,CC(=O)c1ccc(C2C(CCSC(C)NC3CCN(c4nc(C)c(C)c(=O)n4C)C3)C2(F)F)cn1,CWLMHUUPPCOCGL-UHFFFAOYSA-N
+rxn:2:116990:148417,CCC(NC(C)c1ncc(-c2cc(C)c(OC)cc2C)cc1OC)C(C)N(C)C1CCCN(C)C1,MIPOIDBHZGQLMZ-UHFFFAOYSA-N
+rxn:2:117019:147968,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)NC(C)(C)C(c1cccnc1)N(C)C,GPNZNRFYQQTISD-UHFFFAOYSA-N
+rxn:2:117066:127839,CC(NCC(C1CCN(C)CC1)C1CCCN(C)C1)c1ccc(OS(=O)(=O)[O-])cc1,GWVNSRJTOWSIAB-UHFFFAOYSA-M
+rxn:2:117259:70831,CC1CCCC(CNC2CCC(CCOS(C)(=O)=O)C2)(N(C)Cc2ncccn2)C1,LCFOSRWKGXILBL-UHFFFAOYSA-N
+rxn:2:117350:109800,CCC(C(Nc1cc(OC)c(OC)cc1N1CCOCC1)c1ccccc1)N1CCCOCC1,JAAKYVVEDDPGLX-UHFFFAOYSA-N
+rxn:2:117396:144936,COc1ccc(C(NCC2(F)CC(C)(C)CC(C)(C)C2)c2cnc(/N=C/N(C)C)s2)cc1,MJWWAABLVKCZCU-STBIYBPSSA-N
+rxn:2:117429:137856,CC(=O)c1sccc1C#CCCSC(C)NCCc1cnn(CC2CC(C)(C)C2)c1,MWWZJXCJZWKPSF-UHFFFAOYSA-N
+rxn:2:117959:168420,COc1ccc(-c2cc3c(cc2OC)C(NC(CN2CCC(N(C)C)CC2)C(C)(C)C)CC3)cc1,FGKINMGNSYOVIC-UHFFFAOYSA-N
+rxn:2:118088:121503,CCN1CCC(N(C)c2ncc(NC(C)SCC3C(c4ccsc4C(C)=O)C3(F)F)cn2)CC1,YOAUMMCDWWZFRX-UHFFFAOYSA-N
+rxn:2:118776:130047,CN(CC1(CNC(c2cccnc2)C2CCSC2)COC1)C1CCS(=O)(=O)C1,JUCKGIYFSDOFOB-UHFFFAOYSA-N
+rxn:2:119151:69530,CCC(CN(C)Cc1csc(C)n1)Nc1ccc(N2CCN(C(C)C)CC2)cc1OC,RCJMCVKOGCPFLA-UHFFFAOYSA-N
+rxn:2:119213:142451,CC(=O)c1cncc(C2C(CCSC(C)NC3(c4nc(=O)c(C)c(C)[nH]4)CCCC3)C2(F)F)c1,SZTJPYUVKZDDMK-UHFFFAOYSA-N
+rxn:2:119530:144270,CC(=O)c1cccc(C2C(CSC(C)NCc3ccc(C)nc3N3CCC(N(C)C)CC3)C2(F)F)n1,ZYTHWVQGBFOXAE-UHFFFAOYSA-N
+rxn:2:120226:88564,Cc1cccc(C2CCN(C3CC3)CC2NC2C3(C)CCC4C3(C)COC42S(=O)(=O)[O-])c1,DCSQGGXCHDYRKZ-UHFFFAOYSA-M
+rxn:2:120391:154012,CCC(NC1CC(C)(C)Cc2c1cnn2Cc1ccc(OC)cc1)C(c1cccs1)N1CCC(C)C1,MZQMKOGSNVGXHX-UHFFFAOYSA-N
+rxn:2:120391:155036,CCC(NC1CC(C)(C)Cc2nn(Cc3ccc(OC)cc3)cc21)C(c1cccs1)N1CCC(C)C1,QCALCMVFFOMIHK-UHFFFAOYSA-N
+rxn:2:120391:163343,CCC(NC(C)c1ccc(OC)c(-c2cnc(N3CCCC3)nc2)c1)C(c1cccs1)N1CCC(C)C1,NMWDKCDJBRDTQD-UHFFFAOYSA-N
+rxn:2:121094:126600,Cc1ccc(C(C)NC(C)CCN2CCN(C3CCCC3)CC2)c(OS(=O)(=O)F)c1,GPQOKIWWTLXTDV-UHFFFAOYSA-N
+rxn:2:121224:158676,CC(NCc1ccnc(N(C)C2CCN(C)CC2)n1)n1cc(-c2ccc3c(c2)C(=O)CC(C)(C)O3)cn1,GYTMMNWDHZGTLF-UHFFFAOYSA-N
+rxn:2:122111:115972,CN(C1CCSC1)C1(CNC2C[C@H]3CC[C@@]2(CS(=O)(=O)F)C3(C)C)CCSCC1,MBKUIUYGIYHKOS-XFYJMZHFSA-N
+rxn:2:122314:126600,CCSCCN1CCC(NC(C)c2ccc(C)cc2OS(=O)(=O)F)CC1,MVSKXCVLCXGHEH-UHFFFAOYSA-N
+rxn:2:123196:144192,CCOc1ccc(C(C#CN2CCCC2)Nc2n[nH]cc2N2CCC(CN(C)C)CC2)cc1C,GMOOJCOLTJCHBL-UHFFFAOYSA-N
+rxn:2:123363:156687,CC(=O)n1ncc2c(-c3ncc(C(C)NC(C)(C)CC(F)(F)C4CCCN(C)C4)s3)cccc21,RMQPBCRVJQPYOV-UHFFFAOYSA-N
+rxn:2:124284:147968,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)NCCn1c(C)nnc1C1CCC(F)(F)CC1,JUKBYXPIENUWGF-UHFFFAOYSA-N
+rxn:2:124441:102111,CCC(NC(CN1CCOCC1)c1ccc(OC)cc1)C1CCN(C2CC2)CC1,SNVVWCUUUONYOE-UHFFFAOYSA-N
+rxn:2:124584:146900,CC(Nc1ccc(N2CCN(C(C)C)CC2)cn1)SCC#Cc1ccc2c(c1)C(=O)CCC2,FSONCBGICQFESR-UHFFFAOYSA-N
+rxn:2:124858:147968,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)NCc1cc(C2CC2)nn1CC1CC1(F)F,CSVKBSFYVRIIBA-UHFFFAOYSA-N
+rxn:2:124973:150630,CCC(NC(C)c1cc(-c2cc(OC)ccc2OC)n[nH]c1=O)C(C)N1CC(C)OC(C)(C)C1,LMUZYGIMSWJPEL-UHFFFAOYSA-N
+rxn:2:126199:171112,CCCC(NC1c2ccc(OC)cc2CCC1N(C)C(C)C)c1ccc(-c2cnn(C3CCCC3)c2)cc1,AFDMDONPKSNIOH-UHFFFAOYSA-N
+rxn:2:126606:117560,CCOS(=O)(=O)c1ncccc1NC(c1cccc(CN2CCN(C)CC2)c1)C1CCCC1,HUJCFRCZFBNRNW-UHFFFAOYSA-N
+rxn:2:126810:136378,CC(c1ccc(CNC2CCN(CCOS(C)(=O)=O)CC2)cc1)C1CC1,ASRMGYOFBWNZQB-UHFFFAOYSA-N
+rxn:2:127154:162687,COc1ccc2ccccc2c1C(CN1CCC(C)CC1)NCc1ccc(N2CCC(C(C)(C)C)CC2)nc1,HPEDQEHKSQGLDC-UHFFFAOYSA-N
+rxn:2:128501:135709,COc1cc([C@@H](NC(c2cccc(CN3CCCC3)c2)C2CCCC2)C(C)(C)C)cc2c1OCO2,XXPFULLIXQZRGS-ZBAATNBSSA-N
+rxn:2:128765:129440,CC(C)c1ccc(C(C)NCC(C)(C(C)C)N2CCC(N(C)C)CC2)c(=O)[nH]1,LAAPCXPETJPLAE-UHFFFAOYSA-N
+rxn:2:128765:162134,CC(=O)n1cc(-c2ncc(C(C)NCC(C)(C(C)C)N3CCC(N(C)C)CC3)s2)cn1,UYEKKFINOPMCIZ-UHFFFAOYSA-N
+rxn:2:129169:158676,CCN1CCC(N(C)c2ccc(NC(C)n3cc(-c4ccc5c(c4)C(=O)CC(C)(C)O5)cn3)cc2C)CC1,GQRUOURFMYRGNP-UHFFFAOYSA-N
+rxn:2:129505:91278,CCC(Nc1ncccc1CN1CCC(N(C)C)CC1)c1c(C)nn(CCOC)c1C,IZERGCNLYOKFJA-UHFFFAOYSA-N
+rxn:2:131950:156343,CC(=O)c1ccc(C2C(CCSC(C)NCC(C)(C)n3[nH]c(=O)ccc3=O)C2(F)F)cn1,HQNQYVNTHXPAHI-UHFFFAOYSA-N
+rxn:2:132930:141610,CC1CN(C2(CNC(C)c3ccc(S(=O)(=O)[O-])cc3)CCN(C)CC2)C(C)CO1,BULVFKXLFQWIQN-UHFFFAOYSA-M
+rxn:2:133140:143495,CC(NCC(F)(F)CN1CCOCC1(C)C)c1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cn1,JXRPQPWPYRMREU-UHFFFAOYSA-N
+rxn:2:134989:142064,CC(NCC1(N2CCCN(C)CC2)CCSC1)c1cccc(S(=O)(=O)F)c1,SHYDFEUKEFJOSO-UHFFFAOYSA-N
+rxn:2:135985:146567,CC(NCC1(N(C)C)CCN(C(C)(C)C)CC1)n1cc(-c2cnn(C3CCC(=O)CC3)c2)cn1,ILRVCTQUHIWWLI-UHFFFAOYSA-N
+rxn:2:136378:131379,CC(C1CC1(F)F)n1[nH]c(=O)cc1NC1CCN(CCOS(C)(=O)=O)CC1,UAUNNPOOYPKFMP-UHFFFAOYSA-N
+rxn:2:136579:74747,CC1CC(C)(NC2C[C@H]3CC[C@]2(CS(=O)(=O)[O-])C3(C)C)C(C)O1,DUICBFXPTIHECQ-RXFDTGSISA-M
+rxn:2:137169:74747,CN1CCC(N(C)Cc2ccccc2CNC2C[C@H]3CC[C@]2(CS(=O)(=O)[O-])C3(C)C)CC1,YMXOWISAPGWQEV-MOGRSXHUSA-M
+rxn:2:138182:136090,CC(=O)c1ccc(C#CCSC(C)Nc2nc(CN3CCC(N(C)C)CC3)cs2)cn1,FXOQNKKWRFXSEV-UHFFFAOYSA-N
+rxn:2:138182:143784,CCC(Nc1nc(CN2CCC(N(C)C)CC2)cs1)c1ccc2oc(=O)c(=O)n(OCC(C)C)c2c1,RQEXXRNOWMQOID-UHFFFAOYSA-N
+rxn:2:138331:160854,CCC(C)N(C)c1cn[nH]c1NC(C)c1cc2c(n(CCC(C)C)c1=O)CCN(C)C2,ZYDLXMDEQXOIRL-UHFFFAOYSA-N
+rxn:2:138854:147968,CCCCC(/N=c1\ncc2c([nH]1)CC(C)(C)CC2=O)NCc1c2c(nn1CC1CC1(F)F)CCC2C,AISUGHCUYASQRO-UHFFFAOYSA-N
+rxn:2:139310:143605,CC(NCC1CC(OS(C)(=O)=O)C1)c1ccc(S(=O)(=O)C2CCCCC2)s1,BYKLHIHANMRKKI-UHFFFAOYSA-N
+rxn:2:141359:96462,CCO[C@H]1CC[C@](C)(N2CCC(NCC(C)C(c3ccc4[nH]cnc4c3)N(C)C)CC2)CC1,MAFJPWCCIYNSIC-DDQYPJBZSA-N
+rxn:2:164453:98788,CCOc1ccncc1-n1ncc(NC(CC)CN(C)C2CCN(C)CC2)c1C1CC1,GDWQGBQZXANDAZ-UHFFFAOYSA-N
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