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1
urdof7 commited on
Commit
f499e00
·
verified ·
1 Parent(s): d16b8d8

Added 207 molecules from epoch 17582 for Q92769

Browse files
Files changed (1) hide show
  1. Q92769_molecules.csv +207 -0
Q92769_molecules.csv CHANGED
@@ -32313,3 +32313,210 @@ rxn:2:99144:120702,CC(C)C1C(F)(F)C12CCC(NCC(C)(C)Oc1ccnn1C)CC2,JKJQJPFLOORLRL-UH
32313
  rxn:2:99263:120702,CC(C)C1C(F)(F)C12CCC(NCCN(C)C1CCCN(C)C1)CC2,GFHZZAVLNYKVFE-UHFFFAOYSA-N
32314
  rxn:2:99462:160854,CC(C)CCn1c2c(cc(C(C)NCC(c3cnn(C)c3)N(C)C)c1=O)CN(C)CC2,JZSACFAZOSFNQD-UHFFFAOYSA-N
32315
  rxn:2:99751:156199,CCS(=O)(=O)n1cc(-c2ccc3c(c2)CCC3NCc2cn(C3CCCC3)nc2CC2CCC2)cn1,JZQWCNCPLNXBDI-UHFFFAOYSA-N
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
32313
  rxn:2:99263:120702,CC(C)C1C(F)(F)C12CCC(NCCN(C)C1CCCN(C)C1)CC2,GFHZZAVLNYKVFE-UHFFFAOYSA-N
32314
  rxn:2:99462:160854,CC(C)CCn1c2c(cc(C(C)NCC(c3cnn(C)c3)N(C)C)c1=O)CN(C)CC2,JZSACFAZOSFNQD-UHFFFAOYSA-N
32315
  rxn:2:99751:156199,CCS(=O)(=O)n1cc(-c2ccc3c(c2)CCC3NCc2cn(C3CCCC3)nc2CC2CCC2)cn1,JZQWCNCPLNXBDI-UHFFFAOYSA-N
32316
+ rxn:3:1068:44414:111610,CCc1nc(-c2cn(CCC#Cc3cnc(C(=O)NC4(COS(=O)(=O)[O-])CCCC4)nc3)nn2)cs1,DILPFNHWNXXYFK-UHFFFAOYSA-M
32317
+ rxn:3:12049:55763:92547,CN(C)C1(c2cn(CC3CC3c3cnc(C(=O)Nc4ccc(OS(=O)(=O)F)cc4)nc3)nn2)CCCCC1,SFTAVMRIFHLNIW-UHFFFAOYSA-N
32318
+ rxn:3:1258:60580:103121,C=CC[C@@H](C(=O)N[C@H](c1cc(OC)c2c(c1)OCO2)C1CCCC1)n1cc(-c2c(F)cncc2F)nn1,DFQNBECCIVYQSO-RDPSFJRHSA-N
32319
+ rxn:3:1258:60582:103121,C=CC[C@H](C(=O)N[C@H](c1cc(OC)c2c(c1)OCO2)C1CCCC1)n1cc(-c2c(F)cncc2F)nn1,DFQNBECCIVYQSO-YKSBVNFPSA-N
32320
+ rxn:3:13955:49937:83167,CCCC(C)c1cn(CC2C(c3cn[nH]c3C(=O)Nc3cccc(C4(OC)CCC4)c3)C2(F)F)nn1,ZVFJQOBCMDTFDW-UHFFFAOYSA-N
32321
+ rxn:3:13955:49937:86183,CCCC(C)c1cn(CC2C(c3cn[nH]c3C(=O)Nc3ccc(C4(OC)CCC4)cc3)C2(F)F)nn1,DLXVIPZNCKXFMB-UHFFFAOYSA-N
32322
+ rxn:3:1533:42679:92433,C[Si](C)(C)CCONC(=O)c1cncc(C#CCn2cc(C3CCC(F)(F)CC3)nn2)c1,HOEYLCQBPCPKIT-UHFFFAOYSA-N
32323
+ rxn:3:1533:42680:92433,C[Si](C)(C)CCONC(=O)c1ccc(C#CCn2cc(C3CCC(F)(F)CC3)nn2)cn1,RKENDCYVUFLKTP-UHFFFAOYSA-N
32324
+ rxn:3:1533:42681:92433,C[Si](C)(C)CCONC(=O)c1ncccc1C#CCn1cc(C2CCC(F)(F)CC2)nn1,SDHLOXNYYYTVSQ-UHFFFAOYSA-N
32325
+ rxn:3:1533:42685:92433,C[Si](C)(C)CCONC(=O)c1ccc(C#CCn2cc(C3CCC(F)(F)CC3)nn2)nc1,ZMYMVIMQOMXCHA-UHFFFAOYSA-N
32326
+ rxn:3:16780:64961:151955,Cc1c(-c2cn(CC3CC(=O)N(c4ncc(C(=O)Nc5ccc6ccc(OS(=O)(=O)F)cc6c5)cn4)C3)nn2)cnn1C1CCCSC1,PIGIORNXWHNOSF-UHFFFAOYSA-N
32327
+ rxn:3:17876:59852:151783,O=C(Nc1ccc(OS(=O)(=O)F)c2ccccc12)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4nccn4C4CCCC4)nn3)C2)CCO1,NKMRIPKHKAPEBK-TYOLSPRKSA-N
32328
+ rxn:3:18593:59842:151955,O=C(Nc1ccc2ccc(OS(=O)(=O)F)cc2c1)[C@H]1CC=C[C@H](n2cc(-c3nn(C4CCSCC4)cc3C3CCC3)nn2)C1,NCQGTTYAQCZIBZ-NVQXNPDNSA-N
32329
+ rxn:3:21289:44516:96700,C[Si](C)(C)c1cn(CCC#Cc2cccc(C(=O)NC3CC4(C3)CC(F)(F)C4)n2)nn1,RSMHHTMHJFNRBV-UHFFFAOYSA-N
32330
+ rxn:3:21289:44520:127345,C[Si](C)(C)c1cn(CCC#Cc2ccnc(C(=O)NCCCC3CCC(F)(F)CC3)c2)nn1,QSOVNNMUSJMBBL-UHFFFAOYSA-N
32331
+ rxn:3:21289:44520:96700,C[Si](C)(C)c1cn(CCC#Cc2ccnc(C(=O)NC3CC4(C3)CC(F)(F)C4)c2)nn1,GFNJJOXBSQDITJ-UHFFFAOYSA-N
32332
+ rxn:3:22938:51042:86312,CCc1ccnc(-c2cn(CC3C(c4ccc(OC)c(C(=O)NC(C)C5(C)COCOC5)c4)C3(F)F)nn2)c1,WCQUGQUWLOWAKS-UHFFFAOYSA-N
32333
+ rxn:3:23033:59958:92547,CCN1CCN(Cc2ccc(-c3cn([C@@H]4CCC[C@@H](C(=O)Nc5ccc(OS(=O)(=O)F)cc5)C4)nn3)cc2)CC1,YQZUVQWJBYDQKP-ILBGXUMGSA-N
32334
+ rxn:3:23348:44820:105418,CCC(C)c1cn(CCC#Cc2cnc(F)c(C(=O)N[C@@H](c3ccc(OC)c(OC)c3)C3CC3)c2)nn1,LHYRDGMAHXFQMN-WQGFSJIWSA-N
32335
+ rxn:3:23816:47746:140558,CS(=O)(=O)[C@@H]1CCC[C@H]1NC(=O)c1cn(C2CC2)c2c(F)c(-n3cc(C4(n5ccnn5)CCC4)nn3)c(F)cc2c1=O,PRQRBSYZGTVOIC-WOJBJXKFSA-N
32336
+ rxn:3:23816:47746:98846,CS(=O)(=O)[C@@H]1CCCC[C@H]1NC(=O)c1cn(C2CC2)c2c(F)c(-n3cc(C4(n5ccnn5)CCC4)nn3)c(F)cc2c1=O,ZBNXENVDOPVPFM-NHCUHLMSSA-N
32337
+ rxn:3:23826:59937:85571,CCc1cc(OS(=O)(=O)F)ccc1NC(=O)C12CCC(n3cc(C4(n5ccnc5)CCC4)nn3)C1C2,KXKACUDCAMPMJP-UHFFFAOYSA-N
32338
+ rxn:3:23829:47746:140558,CS(=O)(=O)[C@@H]1CCC[C@H]1NC(=O)c1cn(C2CC2)c2c(F)c(-n3cc(C4(n5ccnc5)CCSCC4)nn3)c(F)cc2c1=O,LBYOEYLYSDOSMD-FGZHOGPDSA-N
32339
+ rxn:3:23873:59937:129999,CN1CCC[C@H]1c1cncc(-c2cn(C3CCC4(C(=O)Nc5ccccc5OS(=O)(=O)F)CC34)nn2)c1,AKGRXZQMZBSTFP-SSUFJVOKSA-N
32340
+ rxn:3:23873:59937:92547,CN1CCC[C@H]1c1cncc(-c2cn(C3CCC4(C(=O)Nc5ccc(OS(=O)(=O)F)cc5)CC34)nn2)c1,IAPSXFLDWFBRHR-YTTQPBQQSA-N
32341
+ rxn:3:27942:47746:91267,CN(C)c1ccncc1-c1cn(-c2c(F)cc3c(=O)c(C(=O)N[C@@H]4C[C@H]4C4CCCCC4)cn(C4CC4)c3c2F)nn1,GUHVRTZJSCLMHY-YADARESESA-N
32342
+ rxn:3:28437:60054:99561,CCOC1(CNC(=O)C23CC(Cn4cc(C(C)Sc5nncs5)nn4)(C2)C3)CS(=O)(=O)C1,POFSRHKQEDBKIP-UHFFFAOYSA-N
32343
+ rxn:3:28705:59852:121343,Cc1sc(S(=O)(=O)F)cc1NC(=O)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4cccnc4N4CCC4)nn3)C2)CCO1,FGXRDOLIRFPLJT-SCCQQYQZSA-N
32344
+ rxn:3:28705:59937:85571,CCc1cc(OS(=O)(=O)F)ccc1NC(=O)C12CCC(n3cc(-c4cccnc4N4CCC4)nn3)C1C2,WXVKQPJORCSDBQ-UHFFFAOYSA-N
32345
+ rxn:3:31348:42680:69013,N#Cc1cnc(-c2cn(CC#Cc3ccc(C(=O)NC4(C5CCS(=O)(=O)C5)CCCCC4)nc3)nn2)nc1,NDKIMDZHMSVTPO-UHFFFAOYSA-N
32346
+ rxn:3:31348:55879:111610,N#Cc1cnc(-c2cn(CC3CC3c3cccnc3C(=O)NC3(COS(=O)(=O)[O-])CCCC3)nn2)nc1,RCDAZMYNUMIPMX-UHFFFAOYSA-M
32347
+ rxn:3:31769:42132:81017,C[Si](C)(C)OCCNC(=O)c1cscc1C#CCn1cc(C2=CCC(F)(F)CC2)nn1,JEHMNDZWWSPWMN-UHFFFAOYSA-N
32348
+ rxn:3:31769:42679:107177,C[Si](C)(C)CCCNC(=O)c1cncc(C#CCn2cc(C3=CCC(F)(F)CC3)nn2)c1,SXGUKIKIWMQTIX-UHFFFAOYSA-N
32349
+ rxn:3:31769:42680:107177,C[Si](C)(C)CCCNC(=O)c1ccc(C#CCn2cc(C3=CCC(F)(F)CC3)nn2)cn1,UAEYUCSCRWXPOZ-UHFFFAOYSA-N
32350
+ rxn:3:31769:42680:126033,C[Si](C)(C)CCCCNC(=O)c1ccc(C#CCn2cc(C3=CCC(F)(F)CC3)nn2)cn1,NYMAFLFPYBRMTB-UHFFFAOYSA-N
32351
+ rxn:3:31769:42681:77610,C[Si](C)(C)C#CCNC(=O)c1ncccc1C#CCn1cc(C2=CCC(F)(F)CC2)nn1,LLVRFUOUTBEXNM-UHFFFAOYSA-N
32352
+ rxn:3:31769:42684:67879,C[Si](C)(C)OCCCNC(=O)c1cccc(C#CCn2cc(C3=CCC(F)(F)CC3)nn2)n1,IYOYYPGTNKNNCO-UHFFFAOYSA-N
32353
+ rxn:3:31769:42686:81017,C[Si](C)(C)OCCNC(=O)c1cccnc1C#CCn1cc(C2=CCC(F)(F)CC2)nn1,PRIFEAAUBBAKNL-UHFFFAOYSA-N
32354
+ rxn:3:31769:42686:92433,C[Si](C)(C)CCONC(=O)c1cccnc1C#CCn1cc(C2=CCC(F)(F)CC2)nn1,IXFBZMGLSQCDHY-UHFFFAOYSA-N
32355
+ rxn:3:31769:42688:107177,C[Si](C)(C)CCCNC(=O)c1cc(C#CCn2cc(C3=CCC(F)(F)CC3)nn2)ccn1,MIIZWXNNUQDVEJ-UHFFFAOYSA-N
32356
+ rxn:3:31769:42688:126033,C[Si](C)(C)CCCCNC(=O)c1cc(C#CCn2cc(C3=CCC(F)(F)CC3)nn2)ccn1,GYLHQIABROPCKY-UHFFFAOYSA-N
32357
+ rxn:3:31769:44001:92433,C[Si](C)(C)CCONC(=O)c1sccc1C#CCCn1cc(C2=CCC(F)(F)CC2)nn1,IWROUQHKIIDSMY-UHFFFAOYSA-N
32358
+ rxn:3:31769:44005:81017,C[Si](C)(C)OCCNC(=O)c1cscc1C#CCCn1cc(C2=CCC(F)(F)CC2)nn1,JFKLLCVMYWHBDU-UHFFFAOYSA-N
32359
+ rxn:3:31769:44514:77610,C[Si](C)(C)C#CCNC(=O)c1ncccc1C#CCCn1cc(C2=CCC(F)(F)CC2)nn1,WWFWMXHDNMNWLF-UHFFFAOYSA-N
32360
+ rxn:3:31837:60582:107126,C=CC[C@H](C(=O)N[C@@H](c1cc(OC)c2c(c1)OCO2)C1CCC1)n1cc(-c2cnc(C#N)c(F)c2)nn1,VACJNBSMRMCUOK-ZJSXRUAMSA-N
32361
+ rxn:3:32254:60582:71376,C=CC[C@H](C(=O)NC(C)C1CC2(C1)CC2(F)F)n1cc(-c2cncc(N(C)C)c2)nn1,NEDMIFRTISBVOL-KQUMFLRISA-N
32362
+ rxn:3:32416:49937:76329,CC[C@H](COC)NC(=O)c1[nH]ncc1C1C(Cn2cc(C3CC(C)(C#N)C3)nn2)C1(F)F,OQOVVZIJUZSWFP-COBRBVAESA-N
32363
+ rxn:3:32622:42689:67879,C[Si](C)(C)OCCCNC(=O)c1ccncc1C#CCn1cc([C@H]2CCC(F)(F)C2)nn1,DPEWKIPVKQRRJQ-KRWDZBQOSA-N
32364
+ rxn:3:37265:60637:129894,C=Cc1cc(C(F)(F)F)cnc1-c1cn(-c2ccc(OC)c(C(=O)NC3C(C)(C)OC34CCCCC4)c2)nn1,XEDVVDFIFJCXPX-UHFFFAOYSA-N
32365
+ rxn:3:37265:64509:73162,C=Cc1cc(C(F)(F)F)cnc1-c1cn(-c2cncc(C(=O)N[C@@H](c3ccc(OC)cc3OC)C3CCCCC3)c2)nn1,AMNCRMOSVLTXJH-MUUNZHRXSA-N
32366
+ rxn:3:37650:59957:89535,C[C@@H](CC(=O)NCC1(S(C)(=O)=O)CCCCC1)n1cc(CCSc2ncc3nccnc3n2)nn1,SHUHBSKHOJDZCO-INIZCTEOSA-N
32367
+ rxn:3:37650:60054:101562,CC1(CNC(=O)C23CC(Cn4cc(CCSc5ncc6nccnc6n5)nn4)(C2)C3)CS(=O)(=O)CCO1,QSRPZBXDAPDQQR-UHFFFAOYSA-N
32368
+ rxn:3:37650:61917:95622,CC(C)(C)OC[C@@H](C(=O)NOC1CCS(=O)(=O)C1)n1cc(CCSc2ncc3nccnc3n2)nn1,JLQIBSDYIUBDBI-LWKPJOBUSA-N
32369
+ rxn:3:37853:59820:125530,COC1C(NC(=O)c2cc(-n3cc(-c4ccc(N(C)C)s4)nn3)cc(C(F)(F)F)c2)COC12CCC2,SMYRAZRHQBZIAO-UHFFFAOYSA-N
32370
+ rxn:3:37853:59823:131805,COC1C(NC(=O)c2ccc(-n3cc(-c4ccc(N(C)C)s4)nn3)c(C(F)(F)F)c2)C12CCOCC2,XZXPGRYHJZRBBR-UHFFFAOYSA-N
32371
+ rxn:3:38328:49937:79124,Cc1nccnc1-c1cn(CC2C(c3cn[nH]c3C(=O)NCC3(S(=O)(=O)C4CCCC4)COC3)C2(F)F)nn1,RJEUTDBINCHVOY-UHFFFAOYSA-N
32372
+ rxn:3:38560:42567:69013,N#Cc1ccc(-c2cn(CC#Cc3cnc(C(=O)NC4(C5CCS(=O)(=O)C5)CCCCC4)nc3)nn2)nc1,PROIQHOTLPAIFU-UHFFFAOYSA-N
32373
+ rxn:3:38586:59937:105360,CCCCCc1ccc(-c2cn(C3CCC4(C(=O)NC(C)c5cccc6c5CCC6(F)F)CC34)nn2)cc1,MTOGJVJYDKSQOM-UHFFFAOYSA-N
32374
+ rxn:3:38795:59852:138685,COS(=O)(=O)c1ccccc1NC(=O)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4ccnc(F)c4)nn3)C2)CCO1,DHQAPRZDTLBDHH-IERKJGKXSA-N
32375
+ rxn:3:39281:49937:79124,Cn1ccnc1-c1cn(CC2C(c3cn[nH]c3C(=O)NCC3(S(=O)(=O)C4CCCC4)COC3)C2(F)F)nn1,JXZICOTVQKWVFC-UHFFFAOYSA-N
32376
+ rxn:3:39390:49937:77317,C=CCCCc1cn(CC2C(c3cn[nH]c3C(=O)NC3CC4(CCC4)C3OC)C2(F)F)nn1,ICDOGWRJUPFVFO-UHFFFAOYSA-N
32377
+ rxn:3:40441:28143:68840,CN(C)[C@H]1CC[C@@H](c2cn(CC=Cc3cnc(C(=O)N[C@@H]4CCC(F)(F)c5ccccc54)nc3)nn2)CC1,VJUZXKMDLNXIIC-ZFGGDYGUSA-N
32378
+ rxn:3:40554:28143:66152,CN(C)[C@H]1CC[C@@H](c2cn(CC=Cc3cncc(C(=O)NC4CCC(F)(F)C4)c3)nn2)CC1,ZYZDMDQASQGUJQ-RSEMDMSCSA-N
32379
+ rxn:3:40554:28143:67726,CN(C)[C@H]1CC[C@@H](c2cn(CC=Cc3cncc(C(=O)NCC(F)(F)C4CC4)c3)nn2)CC1,XRFMVFIIWNUNLV-RVWIWJKTSA-N
32380
+ rxn:3:40556:28143:67960,CN(C)[C@H]1CC[C@@H](c2cn(CC=Cc3cccnc3C(=O)NC3CCOCC3(F)F)nn2)CC1,ISHNDSHZWRXWKB-BGESSNNISA-N
32381
+ rxn:3:40563:28143:67960,CN(C)[C@H]1CC[C@@H](c2cn(CC=Cc3cnccc3C(=O)NC3CCOCC3(F)F)nn2)CC1,KRUNIUDKVCLQTR-RYKNDIGVSA-N
32382
+ rxn:3:40917:16782:68563,Cc1c(-c2cn(CC=Cc3cnc(F)c(C(=O)NC4CCCCC(F)C4)c3)nn2)cnn1CCN(C)C,DBJUJQURZQHRAH-UHFFFAOYSA-N
32383
+ rxn:3:40920:6402:66719,COC[C@H]1CCC[C@H]1NC(=O)c1ccnc(C=CCn2cc(-c3cnc(N4CCCCCC4)nc3)nn2)c1F,ASOVPHULHWHJCQ-NFBKMPQASA-N
32384
+ rxn:3:40920:6404:67748,COC[C@@H](C)NC(=O)c1ccnc(C=CCn2cc(-c3cnc(N4CCCN(C)CC4)nc3)nn2)c1F,YRZQYWMQKYMXLY-GOSISDBHSA-N
32385
+ rxn:3:41073:6402:66719,COC[C@H]1CCC[C@H]1NC(=O)c1c(F)ccc(C=CCn2cc(-c3cnc(N4CCCCCC4)nc3)nn2)c1F,JHZLINBDDQZRPV-ZJSXRUAMSA-N
32386
+ rxn:3:41073:6402:67748,COC[C@@H](C)NC(=O)c1c(F)ccc(C=CCn2cc(-c3cnc(N4CCCCCC4)nc3)nn2)c1F,RJFPUYOGHWSMKU-GOSISDBHSA-N
32387
+ rxn:3:41073:6402:68579,CO[C@@H]1CC[C@H]1NC(=O)c1c(F)ccc(C=CCn2cc(-c3cnc(N4CCCCCC4)nc3)nn2)c1F,WDDADLIUBKMZAU-FYYLOGMGSA-N
32388
+ rxn:3:41093:8:83031,COc1ccc(C=CCn2cc(-c3ccc(N4CCCC4)nn3)nn2)cc1C(=O)NC1C(F)(F)C12CCC2,PZTQSLCZYVXFMP-UHFFFAOYSA-N
32389
+ rxn:3:41101:8:86559,COc1c(C=CCn2cc(-c3ccc(N4CCCC4)nn3)nn2)cccc1C(=O)NC1C(F)(F)C12CC2,ZKSWGOTYQQHHSX-UHFFFAOYSA-N
32390
+ rxn:3:41106:462:83031,COc1cc(C=CCn2cc(-c3cnn(CC(C)C)c3)nn2)cc(C(=O)NC2C(F)(F)C23CCC3)c1,QJHFZYLUPWSTML-UHFFFAOYSA-N
32391
+ rxn:3:41107:8:83031,COc1cc(C=CCn2cc(-c3ccc(N4CCCC4)nn3)nn2)ccc1C(=O)NC1C(F)(F)C12CCC2,GMRXFDCPFLNUFI-UHFFFAOYSA-N
32392
+ rxn:3:41107:8:86559,COc1cc(C=CCn2cc(-c3ccc(N4CCCC4)nn3)nn2)ccc1C(=O)NC1C(F)(F)C12CC2,HQOOKIROTXKGJT-UHFFFAOYSA-N
32393
+ rxn:3:41110:462:83031,COc1ccc(C=CCn2cc(-c3cnn(CC(C)C)c3)nn2)c(C(=O)NC2C(F)(F)C23CCC3)c1,MMGOSPGKQMPCNU-UHFFFAOYSA-N
32394
+ rxn:3:41111:462:83031,COc1cccc(C=CCn2cc(-c3cnn(CC(C)C)c3)nn2)c1C(=O)NC1C(F)(F)C12CCC2,YMTSZRBGOUMGEE-UHFFFAOYSA-N
32395
+ rxn:3:41421:17887:67866,CCCc1ccnc(-n2nccc2-c2cn(CC=Cc3ccc(C(=O)N[C@@H]4CC45CCCCC5)c(C(F)(F)F)c3)nn2)c1,PBKOUJBBRWWMMJ-MUUNZHRXSA-N
32396
+ rxn:3:42679:14425:67830,CCCCC1CCC(c2cn(CC#Cc3cncc(C(=O)NC(C)CC(C)(F)F)c3)nn2)CC1,MSUSBUAUHQZZGQ-UHFFFAOYSA-N
32397
+ rxn:3:42679:28143:66152,CN(C)[C@H]1CC[C@@H](c2cn(CC#Cc3cncc(C(=O)NC4CCC(F)(F)C4)c3)nn2)CC1,XRZULTVVRDAORI-RSEMDMSCSA-N
32398
+ rxn:3:42680:14425:66152,CCCCC1CCC(c2cn(CC#Cc3ccc(C(=O)NC4CCC(F)(F)C4)nc3)nn2)CC1,IGQVLLMBPIIRSA-UHFFFAOYSA-N
32399
+ rxn:3:42683:14425:69106,CCCCC1CCC(c2cn(CC#Cc3cc(C(=O)NC4CCC(F)(F)c5cc(OC)ccc54)ccn3)nn2)CC1,DZUKTMRHQZQRJT-UHFFFAOYSA-N
32400
+ rxn:3:42686:8620:69083,CC(NC(=O)c1cccnc1C#CCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C1COC1,AORZJFLRSYVELI-UHFFFAOYSA-N
32401
+ rxn:3:42688:14425:67830,CCCCC1CCC(c2cn(CC#Cc3ccnc(C(=O)NC(C)CC(C)(F)F)c3)nn2)CC1,VYZQWIRAZXHCGF-UHFFFAOYSA-N
32402
+ rxn:3:42688:14425:69106,CCCCC1CCC(c2cn(CC#Cc3ccnc(C(=O)NC4CCC(F)(F)c5cc(OC)ccc54)c3)nn2)CC1,YRTXEFKTCBMXFZ-UHFFFAOYSA-N
32403
+ rxn:3:42688:28143:68840,CN(C)[C@H]1CC[C@@H](c2cn(CC#Cc3ccnc(C(=O)N[C@@H]4CCC(F)(F)c5ccccc54)c3)nn2)CC1,YNIPWRQBACQNTM-OTNCWRBYSA-N
32404
+ rxn:3:42688:8620:69083,CC(NC(=O)c1cc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)ccn1)C1COC1,ARIKQZQXVUZFGQ-UHFFFAOYSA-N
32405
+ rxn:3:43074:13895:69106,CCCCC[C@H]1CC[C@@H](c2cn(CC#Cc3ccc(CC(=O)NC4CCC(F)(F)c5cc(OC)ccc54)nc3)nn2)CC1,GQEABQCRSDYHGU-NLNQHQEJSA-N
32406
+ rxn:3:43074:7852:66394,CC(NC(=O)Cc1ccc(C#CCn2cc(C3(N(C)C)CCN(C)CC3)nn2)cn1)C1CC1(F)F,JXGQDLACKKIGDU-UHFFFAOYSA-N
32407
+ rxn:3:43198:6402:66719,COC[C@H]1CCC[C@H]1NC(=O)c1c(F)ccc(C#CCn2cc(-c3cnc(N4CCCCCC4)nc3)nn2)c1F,GSZFQFRRXNTPED-ZJSXRUAMSA-N
32408
+ rxn:3:43236:6402:67068,COc1cccc(C#CCn2cc(-c3cnc(N4CCCCCC4)nc3)nn2)c1C(=O)N[C@@H]1CCC1(F)F,WLUIXIHCZVUKKU-HSZRJFAPSA-N
32409
+ rxn:3:43242:6404:69013,CSc1ncc(C#CCn2cc(-c3cnc(N4CCCN(C)CC4)nc3)nn2)c(C(=O)NC2(C3CCS(=O)(=O)C3)CCCCC2)n1,NOPCFQMFTGNBMV-UHFFFAOYSA-N
32410
+ rxn:3:43780:28143:68267,COCCC1(NC(=O)CC#Cc2cccc(-n3cc([C@H]4CC[C@@H](N(C)C)CC4)nn3)c2)CCC(F)(F)CC1,BPASFDYZHHFQKU-PSWAGMNNSA-N
32411
+ rxn:3:44001:8620:69859,CN(C)C1(c2cn(CCC#Cc3ccsc3C(=O)N[C@H]3CC[Se]C3)nn2)CCC(F)(F)CC1,DTWLRFOJLRBBLF-SFHVURJKSA-N
32412
+ rxn:3:44512:28143:68840,CN(C)[C@H]1CC[C@@H](c2cn(CCC#Cc3cncc(C(=O)N[C@@H]4CCC(F)(F)c5ccccc54)c3)nn2)CC1,GDQOWTITANKDMB-RWCIVJTCSA-N
32413
+ rxn:3:44513:2259:67830,CCN1CCC(c2cn(CCC#Cc3ccc(C(=O)NC(C)CC(C)(F)F)nc3)nn2)CC1,KGDBHYBFRLXOMV-UHFFFAOYSA-N
32414
+ rxn:3:44513:28143:68840,CN(C)[C@H]1CC[C@@H](c2cn(CCC#Cc3ccc(C(=O)N[C@@H]4CCC(F)(F)c5ccccc54)nc3)nn2)CC1,VIKZPFWVSNOGSK-MVERNJQCSA-N
32415
+ rxn:3:44514:28143:68840,CN(C)[C@H]1CC[C@@H](c2cn(CCC#Cc3cccnc3C(=O)N[C@@H]3CCC(F)(F)c4ccccc43)nn2)CC1,SKNXCNHRJOXKQH-VIICAESSSA-N
32416
+ rxn:3:44518:28143:68840,CN(C)[C@H]1CC[C@@H](c2cn(CCC#Cc3ncccc3C(=O)N[C@@H]3CCC(F)(F)c4ccccc43)nn2)CC1,IBZMBQYNNVSPHO-UMTXDNHDSA-N
32417
+ rxn:3:44520:28143:68840,CN(C)[C@H]1CC[C@@H](c2cn(CCC#Cc3ccnc(C(=O)N[C@@H]4CCC(F)(F)c5ccccc54)c3)nn2)CC1,JJQQWWWLYWLWNF-MVERNJQCSA-N
32418
+ rxn:3:44822:6404:66355,CN1CCCN(c2ncc(-c3cn(CCC#Cc4cc(C(=O)NC5CCC6(CC5)CS(=O)(=O)C6)c(F)cn4)nn3)cn2)CC1,PIOJZIDGYDOKQN-UHFFFAOYSA-N
32419
+ rxn:3:45123:6402:70016,CC(Oc1ccc(-n2cc(-c3cnc(N4CCCCCC4)nc3)nn2)cc1)C(=O)NCCOC1CCS(=O)(=O)CC1,UQIXKKNYIBCFHM-UHFFFAOYSA-N
32420
+ rxn:3:45961:28143:68840,CN(C)[C@H]1CC[C@@H](c2cn(CCC=Cc3cnc(C(=O)N[C@@H]4CCC(F)(F)c5ccccc54)nc3)nn2)CC1,CLBFSHLOFQMXFC-OTNCWRBYSA-N
32421
+ rxn:3:46053:28143:66152,CN(C)[C@H]1CC[C@@H](c2cn(CCC=Cc3cncc(C(=O)NC4CCC(F)(F)C4)c3)nn2)CC1,DFZMSRRVGARDJD-NDVHGFDXSA-N
32422
+ rxn:3:46053:28143:67726,CN(C)[C@H]1CC[C@@H](c2cn(CCC=Cc3cncc(C(=O)NCC(F)(F)C4CC4)c3)nn2)CC1,ZVBHMPDEVMFNAC-IQGASKDCSA-N
32423
+ rxn:3:46054:28143:68840,CN(C)[C@H]1CC[C@@H](c2cn(CCC=Cc3ccc(C(=O)N[C@@H]4CCC(F)(F)c5ccccc54)nc3)nn2)CC1,OMDUQMKEADMGTE-MVERNJQCSA-N
32424
+ rxn:3:46057:28143:66152,CN(C)[C@H]1CC[C@@H](c2cn(CCC=Cc3cccc(C(=O)NC4CCC(F)(F)C4)n3)nn2)CC1,GFPLEUGFMDOUGE-RSEMDMSCSA-N
32425
+ rxn:3:46343:6404:69013,CN1CCCN(c2ncc(-c3cn(CCC=Cc4nccc(C(=O)NC5(C6CCS(=O)(=O)C6)CCCCC5)c4F)nn3)cn2)CC1,XKTJVBVRIQEEAN-UHFFFAOYSA-N
32426
+ rxn:3:47746:28143:69054,C[C@H](Cc1ccsc1)NC(=O)c1cn(C2CC2)c2c(F)c(-n3cc([C@H]4CC[C@@H](N(C)C)CC4)nn3)c(F)cc2c1=O,WWVAHGIWLRFKDR-RLLQIKCJSA-N
32427
+ rxn:3:48005:8620:66511,CCCCc1ccc([C@@H](C)NC(=O)c2sccc2-n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cc1,XBDYLAJNHYXUPK-LJQANCHMSA-N
32428
+ rxn:3:49485:8620:68951,CCCCC#Cc1ccccc1NC(=O)C1CC(n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)C1,WLKNOYDBMPHDID-UHFFFAOYSA-N
32429
+ rxn:3:49508:13895:69106,CCCCC[C@H]1CC[C@@H](c2cn(-c3cccc(C#CC(=O)NC4CCC(F)(F)c5cc(OC)ccc54)c3)nn2)CC1,BHJUAGDDIUDNMQ-BPCYRIMNSA-N
32430
+ rxn:3:49517:28143:66915,C[C@H](NC(=O)C1C(c2ccccc2-n2cc([C@H]3CC[C@@H](N(C)C)CC3)nn2)C1(F)F)C1(C)CC1,UHGHLPFOQUIRRH-XWARPOEQSA-N
32431
+ rxn:3:49518:28143:66915,C[C@H](NC(=O)C1C(c2cccc(-n3cc([C@H]4CC[C@@H](N(C)C)CC4)nn3)c2)C1(F)F)C1(C)CC1,FWBUHAYGCTVUCF-KBSAKYSPSA-N
32432
+ rxn:3:49820:18701:69768,CCn1cc(-c2cn(CC3C(c4ccsc4C(=O)N[C@@H]4C[C@]4(C)OC)C3(F)F)nn2)c(C2CC2)n1,DOUUPZYPZFWHNZ-ZWYYJQIRSA-N
32433
+ rxn:3:49937:16782:66069,Cc1c(-c2cn(CC3C(c4cn[nH]c4C(=O)NC4CCCC45CC5)C3(F)F)nn2)cnn1CCN(C)C,UHWMYBCQTZBCFA-UHFFFAOYSA-N
32434
+ rxn:3:50319:2259:66743,CCN1CCC(c2cn(CC3C(c4cnc(C(=O)N[C@@H](c5ccccc5OC)C5CC5)nc4)C3(F)F)nn2)CC1,WFMPHALAYUXNJO-TXDAUAKNSA-N
32435
+ rxn:3:50432:28143:66915,C[C@H](NC(=O)c1ncccc1C1C(Cn2cc([C@H]3CC[C@@H](N(C)C)CC3)nn2)C1(F)F)C1(C)CC1,FLKDOHBVSYGBEO-HPYQAYLASA-N
32436
+ rxn:3:50437:2259:69665,CCN1CCC(c2cn(CC3C(c4ncccc4C(=O)N[C@H]4CCC[C@]4(C)COC)C3(F)F)nn2)CC1,MXNGCXQUNHPTSG-NEMOGIBESA-N
32437
+ rxn:3:50440:2259:69768,CCN1CCC(c2cn(CC3C(c4cnccc4C(=O)N[C@@H]4C[C@]4(C)OC)C3(F)F)nn2)CC1,MZBYQEBUCCEPRR-ANNOJEBVSA-N
32438
+ rxn:3:51042:6402:69372,COc1ccc(C2C(Cn3cc(-c4cnc(N5CCCCCC5)nc4)nn3)C2(F)F)cc1C(=O)NC1CC(C)SC(C)C1,CVJQLZAQJCEIHB-UHFFFAOYSA-N
32439
+ rxn:3:51060:6402:69372,COc1cc(C2C(Cn3cc(-c4cnc(N5CCCCCC5)nc4)nn3)C2(F)F)ccc1C(=O)NC1CC(C)SC(C)C1,VWNWWTHRKKIEMN-UHFFFAOYSA-N
32440
+ rxn:3:53633:2259:68844,CCN1CCC(c2cn(CCC3C(c4sccc4C(=O)Nc4ccc(OC)cc4OC)C3(F)F)nn2)CC1,DKTKCOYNYKQVQH-UHFFFAOYSA-N
32441
+ rxn:3:53841:6404:66645,CN1CCCN(c2ncc(-c3cn(CCC4C(c5scnc5C(=O)NC[C@H]5C[C@H](S(C)(=O)=O)C5)C4(F)F)nn3)cn2)CC1,YZWCTDALCZXGSN-PMESGZNVSA-N
32442
+ rxn:3:54100:10393:66280,COC1CC(NC(=O)c2ncc(C3C(CCn4cc(CSc5ncnc6sc7c(c56)CCCC7)nn4)C3(F)F)cn2)C12CCC2,YOGIFDFCIAEDQP-UHFFFAOYSA-N
32443
+ rxn:3:54100:2796:69795,CCC1(c2cn(CCC3C(c4cnc(C(=O)N[C@H]5C[C@H](c6ccc(OC)cc6)C5)nc4)C3(F)F)nn2)CCC1,TVWLTPTZNHZWQE-BRSZPPNISA-N
32444
+ rxn:3:54202:2259:67082,CCN1CCC(c2cn(CCC3C(c4cnccc4C(=O)N[C@H]4CCC[C@@H]4OC)C3(F)F)nn2)CC1,MPTMLARDLYDBNS-YYDBCWFGSA-N
32445
+ rxn:3:54545:23143:65920,CCN1CC(c2cn(CCC3C(c4cnc(C(=O)NC5(c6ccc(OC)cc6)CC5)c(C)c4)C3(F)F)nn2)C1,OELPCRGWUMALFB-UHFFFAOYSA-N
32446
+ rxn:3:5463:42680:131709,C[Si](C)(C)CCNC(=O)c1ccc(C#CCn2cc(C3CC4(C3)CC(F)(F)C4)nn2)cn1,FFWVBNLCBWNEPH-UHFFFAOYSA-N
32447
+ rxn:3:5463:42680:77610,C[Si](C)(C)C#CCNC(=O)c1ccc(C#CCn2cc(C3CC4(C3)CC(F)(F)C4)nn2)cn1,OCTGYKBBNRPZBE-UHFFFAOYSA-N
32448
+ rxn:3:5463:42681:96661,C[Si](C)(C)C#CCCNC(=O)c1ncccc1C#CCn1cc(C2CC3(C2)CC(F)(F)C3)nn1,GAYCIJPKKUZUEP-UHFFFAOYSA-N
32449
+ rxn:3:5463:42683:96661,C[Si](C)(C)C#CCCNC(=O)c1ccnc(C#CCn2cc(C3CC4(C3)CC(F)(F)C4)nn2)c1,WSCRQIIAPZFUOE-UHFFFAOYSA-N
32450
+ rxn:3:5463:42685:77610,C[Si](C)(C)C#CCNC(=O)c1ccc(C#CCn2cc(C3CC4(C3)CC(F)(F)C4)nn2)nc1,AYUKICLAKXBYQA-UHFFFAOYSA-N
32451
+ rxn:3:5463:42688:131709,C[Si](C)(C)CCNC(=O)c1cc(C#CCn2cc(C3CC4(C3)CC(F)(F)C4)nn2)ccn1,NJEYHKXWKRNZIC-UHFFFAOYSA-N
32452
+ rxn:3:5463:42688:77610,C[Si](C)(C)C#CCNC(=O)c1cc(C#CCn2cc(C3CC4(C3)CC(F)(F)C4)nn2)ccn1,GVLQYUQFBSOAKQ-UHFFFAOYSA-N
32453
+ rxn:3:5463:42689:77610,C[Si](C)(C)C#CCNC(=O)c1ccncc1C#CCn1cc(C2CC3(C2)CC(F)(F)C3)nn1,LWHBANKKOYCSKO-UHFFFAOYSA-N
32454
+ rxn:3:5463:42689:96661,C[Si](C)(C)C#CCCNC(=O)c1ccncc1C#CCn1cc(C2CC3(C2)CC(F)(F)C3)nn1,KIWAWRRVBQYCGO-UHFFFAOYSA-N
32455
+ rxn:3:5463:44514:131709,C[Si](C)(C)CCNC(=O)c1ncccc1C#CCCn1cc(C2CC3(C2)CC(F)(F)C3)nn1,FHAJVNKPBZXSCZ-UHFFFAOYSA-N
32456
+ rxn:3:5463:44515:131709,C[Si](C)(C)CCNC(=O)c1ccnc(C#CCCn2cc(C3CC4(C3)CC(F)(F)C4)nn2)c1,DRYMVMLFZVOBKQ-UHFFFAOYSA-N
32457
+ rxn:3:5463:44515:77610,C[Si](C)(C)C#CCNC(=O)c1ccnc(C#CCCn2cc(C3CC4(C3)CC(F)(F)C4)nn2)c1,KJLMABIGELEGGN-UHFFFAOYSA-N
32458
+ rxn:3:5463:44521:77610,C[Si](C)(C)C#CCNC(=O)c1ccncc1C#CCCn1cc(C2CC3(C2)CC(F)(F)C3)nn1,PGCXTOYPNGPUHB-UHFFFAOYSA-N
32459
+ rxn:3:56473:6402:66719,COC[C@H]1CCC[C@H]1NC(=O)c1c(F)ccc(C2CC2Cn2cc(-c3cnc(N4CCCCCC4)nc3)nn2)c1F,TUHZVUZHTRVMAC-RUDFRPRLSA-N
32460
+ rxn:3:56473:6402:67082,CO[C@H]1CCC[C@@H]1NC(=O)c1c(F)ccc(C2CC2Cn2cc(-c3cnc(N4CCCCCC4)nc3)nn2)c1F,QXUFSIIJKDIYKV-ULETYISGSA-N
32461
+ rxn:3:57885:8620:69632,CO[C@@H](C)CNC(=O)c1ccnc(CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,NVZYZSXARHCLRV-KRWDZBQOSA-N
32462
+ rxn:3:57889:8620:67709,CN(C)C1(c2cn(CCCc3ccnc(C(=O)NC4CSc5ccccc54)c3)nn2)CCC(F)(F)CC1,YSZJXIPGRRDKJI-UHFFFAOYSA-N
32463
+ rxn:3:58340:6402:66719,COC[C@H]1CCC[C@H]1NC(=O)c1c(F)ccc(CCCn2cc(-c3cnc(N4CCCCCC4)nc3)nn2)c1F,XCUNPCPNXNUBLT-ZJSXRUAMSA-N
32464
+ rxn:3:5864:60580:119713,C=CC[C@@H](C(=O)NC1CCC2(CC1)OCC2(F)F)n1cc(-c2ccc3nccc(N(C)C)c3c2)nn1,KVBKBVYBYHOOIL-JXHKIWKSSA-N
32465
+ rxn:3:59446:18745:68281,CCc1nn(CC2CC2(F)F)cc1-c1cn([C@H]2C[C@@H](C(=O)N[C@H](CC)c3cccc(OC)c3C)C2)nn1,NIAGSTQCSWQFLG-XFCGAFINSA-N
32466
+ rxn:3:59842:6402:70016,O=C(NCCOC1CCS(=O)(=O)CC1)[C@H]1CC=C[C@H](n2cc(-c3cnc(N4CCCCCC4)nc3)nn2)C1,YKTAKJDNKRWFOK-UNMCSNQZSA-N
32467
+ rxn:3:59852:1151:66355,Cc1cc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NC5CCC6(CC5)CS(=O)(=O)C6)C4)C3)nn2)c2ccccc2n1,KFOWHHPZKYWADF-WDRAIGEOSA-N
32468
+ rxn:3:59852:1305:70016,Cc1cc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCCOC5CCS(=O)(=O)CC5)C4)C3)nn2)sn1,JOXYMWARNJUSCM-IERKJGKXSA-N
32469
+ rxn:3:59852:2543:70016,Cc1cnc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCCOC5CCS(=O)(=O)CC5)C4)C3)nn2)c(C)c1,OOHYRVWBRCKNDC-QQMHWKEJSA-N
32470
+ rxn:3:59852:290:66748,CC1CC2(CS1(=O)=O)SCCC2CNC(=O)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4ccsc4CF)nn3)C2)CCO1,XIPQDZBHJWOYHV-MXYAYVLESA-N
32471
+ rxn:3:59852:3864:66748,CC1CC2(CS1(=O)=O)SCCC2CNC(=O)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4cnccc4F)nn3)C2)CCO1,TUGJFFKVZHQDKX-QIEFEKAFSA-N
32472
+ rxn:3:59852:391:68265,Cc1cc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCC5(F)CCS(=O)(=O)C5)C4)C3)nn2)cn2ccnc12,JUPWOARPILKECX-ZOKJYCSRSA-N
32473
+ rxn:3:59852:3940:65938,Cc1nccn1-c1ccc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCC5COCCS(=O)(=O)C5)C4)C3)nn2)cc1,BCFBDTJBSZGWIU-WCJSSBDLSA-N
32474
+ rxn:3:59852:395:66355,Cc1c(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NC5CCC6(CC5)CS(=O)(=O)C6)C4)C3)nn2)ccc2nccn12,BQUQPLNVLVVCSM-ZJBJZFMFSA-N
32475
+ rxn:3:59852:412:70016,Cc1cc(C)c(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCCOC5CCS(=O)(=O)CC5)C4)C3)nn2)cn1,MTDPKXJWOWMDFT-CYTNGZNCSA-N
32476
+ rxn:3:59852:442:66748,CC1CC2(CS1(=O)=O)SCCC2CNC(=O)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4ccnc5ccc(F)cc45)nn3)C2)CCO1,WSJYCYMXWCYPCH-INAZHSAOSA-N
32477
+ rxn:3:59852:443:65938,Cc1cc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCC5COCCS(=O)(=O)C5)C4)C3)nn2)c2cccc(F)c2n1,NKIVOQBNQMSKHY-HAGIAJHRSA-N
32478
+ rxn:3:59852:6123:68090,Cn1ncc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)Nc5cccc(CS(=O)(=O)F)c5)C4)C3)nn2)c1C1CCCCC1,WQCZNLRGVWCJFT-QHPSHKFUSA-N
32479
+ rxn:3:59852:6143:65938,CC1CC(Cc2c(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NCC6COCCS(=O)(=O)C6)C5)C4)nn3)cnn2C)C1,YOTZKEBWCQOITE-CYXXYGAFSA-N
32480
+ rxn:3:59852:6371:66355,N#Cc1cc2ccccc2nc1-c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NC4CCC5(CC4)CS(=O)(=O)C5)C3)C2)nn1,IHCFVTURFSORDU-RDCUFOFQSA-N
32481
+ rxn:3:59852:6440:65938,Cn1cncc1-c1ccc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCC5COCCS(=O)(=O)C5)C4)C3)nn2)cc1,OOJWVEBDSWAEDD-FQSWJAQOSA-N
32482
+ rxn:3:59852:6449:69013,C=CCCn1cc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NC5(C6CCS(=O)(=O)C6)CCCCC5)C4)C3)nn2)cn1,WVYVVTYZMFPHRO-GVRHAKILSA-N
32483
+ rxn:3:59852:6474:70016,O=C(NCCOC1CCS(=O)(=O)CC1)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4cnn(C5CCC5)c4)nn3)C2)CCO1,NYVUOTNQENBQGL-ZXCMUDJBSA-N
32484
+ rxn:3:59852:6578:66355,O=C(NC1CCC2(CC1)CS(=O)(=O)C2)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(CN4CCn5nc(-c6cccs6)cc5C4)nn3)C2)CCO1,XWLNXYVFMCRGIT-XATCSJPRSA-N
32485
+ rxn:3:60582:8620:66970,C=CC[C@H](C(=O)N[C@H](c1ccc2c(c1)OCO2)c1cccs1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,YIWLVJBQTDBYIM-NTKDMRAZSA-N
32486
+ rxn:3:60637:16782:67474,CCC1C(F)(F)C12CCC(NC(=O)c1cc(-n3cc(-c4cnn(CCN(C)C)c4C)nn3)ccc1OC)CC2,WUFRCLOOELJDJO-UHFFFAOYSA-N
32487
+ rxn:3:60638:6404:70016,Cc1cc(-n2cc(-c3cnc(N4CCCN(C)CC4)nc3)nn2)ccc1C(=O)NCCOC1CCS(=O)(=O)CC1,RNYKOGUSDMEIDZ-UHFFFAOYSA-N
32488
+ rxn:3:60928:13895:69106,CCCCC[C@H]1CC[C@@H](c2cn(Cc3ncccc3C(=O)NC3CCC(F)(F)c4cc(OC)ccc43)nn2)CC1,JZSAFBXENXAFPK-RRZWQVKKSA-N
32489
+ rxn:3:61928:28143:66583,CC(C)[C@H](C(=O)N[C@H]1[C@H](c2ccccc2)C1(F)F)n1cc([C@H]2CC[C@@H](N(C)C)CC2)nn1,KPJGOEZQINIPMD-KRIDKZTMSA-N
32490
+ rxn:3:6215:59969:70683,COCc1cc(OS(=O)(=O)F)ccc1NC(=O)[C@@]12C[C@@H](n3cc(-c4cc(N5CCCC5)ncn4)nn3)[C@@H]1C2,OPJHTQSLPXIYDJ-UQJUWTFNSA-N
32491
+ rxn:3:62466:10393:69871,CC(CC1CCC(F)(F)CC1)NC(=O)C1CCC(n2cc(CSc3ncnc4sc5c(c34)CCCC5)nn2)C2CCC12,GJSSQPAJKHJNCP-UHFFFAOYSA-N
32492
+ rxn:3:6382:51064:86559,COc1cccc(C2C(Cn3cc(-c4nccc(N(C)C)n4)nn3)C2(F)F)c1C(=O)NC1C(F)(F)C12CC2,YIUZBFIYWRYQJK-UHFFFAOYSA-N
32493
+ rxn:3:6396:50032:135631,CS(=O)(=O)[C@H]1CC[C@H](NC(=O)c2ncsc2C2C(Cn3cc(-c4cnc(N5CCCC5)nc4)nn3)C2(F)F)C1,RDXISCDJJUPTFL-XNYRCJLNSA-N
32494
+ rxn:3:6396:59969:70683,COCc1cc(OS(=O)(=O)F)ccc1NC(=O)[C@@]12C[C@@H](n3cc(-c4cnc(N5CCCC5)nc4)nn3)[C@@H]1C2,YBJUWGABZINOLN-VNZMSGEBSA-N
32495
+ rxn:3:6397:59969:70683,COCc1cc(OS(=O)(=O)F)ccc1NC(=O)[C@@]12C[C@@H](n3cc(-c4cnc(N5CCCCC5)nc4)nn3)[C@@H]1C2,FMUZQMQEDSCVGK-SWHJIRTISA-N
32496
+ rxn:3:6402:53841:135875,CS(=O)(=O)[C@H]1CC[C@@H](NC(=O)c2ncsc2C2C(CCn3cc(-c4cnc(N5CCCCCC5)nc4)nn3)C2(F)F)C1,JBZPWYVYRHKFQT-KQLGTBKOSA-N
32497
+ rxn:3:6402:59969:73080,COc1ccc(NC(=O)[C@@]23C[C@@H](n4cc(-c5cnc(N6CCCCCC6)nc5)nn4)[C@@H]2C3)cc1OS(=O)(=O)F,DZZPOMUBMUONNF-NNPDTBDGSA-N
32498
+ rxn:3:6403:59446:122241,CCCOS(=O)(=O)c1ccccc1NC(=O)[C@H]1C[C@@H](n2cc(-c3cnc(N4CCN(C)CC4)nc3)nn2)C1,XKZVPOODMWGWND-PUZFROQSSA-N
32499
+ rxn:3:6403:59969:85571,CCc1cc(OS(=O)(=O)F)ccc1NC(=O)[C@@]12C[C@@H](n3cc(-c4cnc(N5CCN(C)CC5)nc4)nn3)[C@@H]1C2,SOLMWZKUTZIUCL-SWHJIRTISA-N
32500
+ rxn:3:6404:49115:75066,COC(Cn1cc(-c2cnc(N3CCCN(C)CC3)nc2)nn1)C(=O)Nc1ccccc1S(=O)(=O)OC(C)C,GMWMVQSJRSESPY-UHFFFAOYSA-N
32501
+ rxn:3:6404:59446:103600,CCOS(=O)(=O)c1cccc(NC(=O)[C@H]2C[C@@H](n3cc(-c4cnc(N5CCCN(C)CC5)nc4)nn3)C2)c1,JWQWBKCLDVMPBX-RVWIWJKTSA-N
32502
+ rxn:3:6404:60637:99962,COc1ccc(-n2cc(-c3cnc(N4CCCN(C)CC4)nc3)nn2)cc1C(=O)NCCCOC1CCS(=O)(=O)C1,NTTVGOINWNIYIU-UHFFFAOYSA-N
32503
+ rxn:3:6448:56119:68563,C=CCCCn1cc(-c2cn(CC3CC3c3ccc(C(=O)NC4CCCCC(F)C4)c(F)c3)nn2)cn1,CXZAIJJEWJJIMO-UHFFFAOYSA-N
32504
+ rxn:3:6472:56327:129999,Cc1cnc(C(=O)Nc2ccccc2OS(=O)(=O)F)c(C2CC2Cn2cc(-c3cnn(CC4CCCCC4)c3)nn2)c1,VBNRHPMLICNRAL-UHFFFAOYSA-N
32505
+ rxn:3:6504:49820:125530,C=Cc1cnn(Cc2cn(CC3C(c4ccsc4C(=O)NC4COC5(CCC5)C4OC)C3(F)F)nn2)c1,HPBCSFUHFVLRQE-UHFFFAOYSA-N
32506
+ rxn:3:6504:49937:77317,C=Cc1cnn(Cc2cn(CC3C(c4cn[nH]c4C(=O)NC4CC5(CCC5)C4OC)C3(F)F)nn2)c1,CEIKFOHCOOVHQJ-UHFFFAOYSA-N
32507
+ rxn:3:6614:60582:75953,C=CC[C@H](C(=O)NCC1(S(=O)(=O)CC)CCOCC1)n1cc(Cn2ccn3ncc(C#N)c23)nn1,ZHLGGJBORCMBNX-LJQANCHMSA-N
32508
+ rxn:3:6614:60582:92636,C=CC[C@H](C(=O)NCC1(S(=O)(=O)CC)CC2(CC2)C1)n1cc(Cn2ccn3ncc(C#N)c23)nn1,OHFZROLZMAODAM-LJQANCHMSA-N
32509
+ rxn:3:6644:43226:111610,COc1c(C#CCn2cc(Cn3ccn4nccc34)nn2)cccc1C(=O)NC1(COS(=O)(=O)[O-])CCCC1,UOCXRHIDZNLHLA-UHFFFAOYSA-M
32510
+ rxn:3:6644:43417:70965,CC(C)CCC1(CNC(=O)C2CC=CC(n3cc(Cn4ccn5nccc45)nn3)C2)CCS(=O)(=O)C1,QIJBIFBBJGTORH-UHFFFAOYSA-N
32511
+ rxn:3:6644:60054:70965,CC(C)CCC1(CNC(=O)C23CC(Cn4cc(Cn5ccn6nccc56)nn4)(C2)C3)CCS(=O)(=O)C1,SPJHHBLGASBWSS-UHFFFAOYSA-N
32512
+ rxn:3:6644:60054:99561,CCOC1(CNC(=O)C23CC(Cn4cc(Cn5ccn6nccc56)nn4)(C2)C3)CS(=O)(=O)C1,MUSJGZZABYGRLX-UHFFFAOYSA-N
32513
+ rxn:3:7049:50032:135875,CS(=O)(=O)[C@H]1CC[C@@H](NC(=O)c2ncsc2C2C(Cn3cc(-c4cccnc4N4CCCCCC4)nn3)C2(F)F)C1,GIPSDSGTKPABBU-ROFGYTOFSA-N
32514
+ rxn:3:7049:59937:73080,COc1ccc(NC(=O)C23CCC(n4cc(-c5cccnc5N5CCCCCC5)nn4)C2C3)cc1OS(=O)(=O)F,CXYCABFGNDVNSQ-UHFFFAOYSA-N
32515
+ rxn:3:7049:59958:73080,COc1ccc(NC(=O)[C@@H]2CCC[C@@H](n3cc(-c4cccnc4N4CCCCCC4)nn3)C2)cc1OS(=O)(=O)F,QUQYBAXQJRJPFC-TZIWHRDSSA-N
32516
+ rxn:3:7049:62550:129999,O=C(Nc1ccccc1OS(=O)(=O)F)[C@@H]1CC[C@H]1Cn1cc(-c2cccnc2N2CCCCCC2)nn1,VNAAVCXOUIUZKI-RBUKOAKNSA-N
32517
+ rxn:3:7063:55885:151783,O=C(Nc1ccc(OS(=O)(=O)F)c2ccccc12)c1cccnc1C1CC1Cn1cc(C23CCCN2CCC3)nn1,SEQGGCZPKUKPPH-UHFFFAOYSA-N
32518
+ rxn:3:8615:44517:86559,CCC(c1cn(CCC#Cc2ccc(C(=O)NC3C(F)(F)C34CC4)cn2)nn1)N(C)C,QLWMHIIMYZXZOM-UHFFFAOYSA-N
32519
+ rxn:3:879:49937:122520,CCC(CC)c1cn(CC2C(c3cn[nH]c3C(=O)Nc3ccc(C4(OC)COC4)cc3)C2(F)F)nn1,XMVZMMMWKLVMLT-UHFFFAOYSA-N
32520
+ rxn:3:879:51307:96374,CCC(CC)c1cn(CC2C(c3ccc4[nH]nc(C(=O)NC5(c6ccc(OC)cc6)CCCC5)c4c3)C2(F)F)nn1,WPCURPZSZMWGDA-UHFFFAOYSA-N
32521
+ rxn:3:981:60588:128495,CC(C)C[C@H](C(=O)NC1CCCC1(C)F)n1cc(C(C)N(C)C)nn1,YFCGFDCAJCKZCE-RPCSYYQKSA-N
32522
+ rxn:3:9956:59969:99561,CCOC1(CNC(=O)[C@@]23C[C@@H](n4cc(CSc5nc(C(C)C)cs5)nn4)[C@@H]2C3)CS(=O)(=O)C1,MKBDOLVPGMVMIH-XPIZARPCSA-N