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urdof7 commited on
Commit
2f56293
·
verified ·
1 Parent(s): 4a9366d

Added 200 molecules from epoch 17578 for Q92769

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Files changed (1) hide show
  1. Q92769_molecules.csv +200 -0
Q92769_molecules.csv CHANGED
@@ -31514,3 +31514,203 @@ rxn:3:9:45142:101562,CC1(CNC(=O)COc2ccc(-n3cc(-c4ccc(N5CCCCC5)nn4)nn3)cc2)CS(=O)
31514
  rxn:3:9:48101:101562,CC1(CNC(=O)COc2cccc(-n3cc(-c4ccc(N5CCCCC5)nn4)nn3)c2)CS(=O)(=O)CCO1,COAWLHLLCOSAJF-UHFFFAOYSA-N
31515
  rxn:3:9956:42683:100874,COC1(CNC(=O)c2ccnc(C#CCn3cc(CSc4nc(C(C)C)cs4)nn3)c2)CS(=O)(=O)C1,ZGTDGKRGTNSZSJ-UHFFFAOYSA-N
31516
  rxn:3:9981:60580:113048,C=CC[C@@H](C(=O)NCC1CCOC12CCS(=O)(=O)CC2)n1cc(CSc2nc(-c3ccccn3)cs2)nn1,XLFZDJWIYDHIBV-YSYXNDDBSA-N
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
31514
  rxn:3:9:48101:101562,CC1(CNC(=O)COc2cccc(-n3cc(-c4ccc(N5CCCCC5)nn4)nn3)c2)CS(=O)(=O)CCO1,COAWLHLLCOSAJF-UHFFFAOYSA-N
31515
  rxn:3:9956:42683:100874,COC1(CNC(=O)c2ccnc(C#CCn3cc(CSc4nc(C(C)C)cs4)nn3)c2)CS(=O)(=O)C1,ZGTDGKRGTNSZSJ-UHFFFAOYSA-N
31516
  rxn:3:9981:60580:113048,C=CC[C@@H](C(=O)NCC1CCOC12CCS(=O)(=O)CC2)n1cc(CSc2nc(-c3ccccn3)cs2)nn1,XLFZDJWIYDHIBV-YSYXNDDBSA-N
31517
+ rxn:3:1156:49937:111431,CCn1ccnc1-c1cn(CC2C(c3cn[nH]c3C(=O)NCC3(S(=O)(=O)CC)CCCC3)C2(F)F)nn1,SDWOVGBYCRHZKV-UHFFFAOYSA-N
31518
+ rxn:3:11707:60054:100874,C=CCn1cc(-c2cn(CC34CC(C(=O)NCC5(OC)CS(=O)(=O)C5)(C3)C4)nn2)cn1,DZLLEKCRBNLSQK-UHFFFAOYSA-N
31519
+ rxn:3:12155:47746:137221,CC[C@@H](NC(=O)c1cn(C2CC2)c2c(F)c(-n3cc(C4CC(N(C)C)C4)nn3)c(F)cc2c1=O)c1sccc1C,CBNQHEHDBCBXRC-CWZMJNCASA-N
31520
+ rxn:3:12155:61928:94698,CC(C)[C@H](C(=O)N[C@@]1(C)CC1(F)F)n1cc(C2CC(N(C)C)C2)nn1,GXPGYOPQKVNPKE-QNLLCVSISA-N
31521
+ rxn:3:1251:47746:73487,CN(C)c1ccc(-c2cn(-c3c(F)cc4c(=O)c(C(=O)NC5CC([Si](C)(C)C)C5)cn(C5CC5)c4c3F)nn2)cn1,DITREPMXTOCWAN-UHFFFAOYSA-N
31522
+ rxn:3:127:56520:111610,CSc1ncc(C2CC2Cn2cc(-c3ccc4nncn4n3)nn2)c(C(=O)NC2(COS(=O)(=O)[O-])CCCC2)n1,HXYFEKZSEIKELK-UHFFFAOYSA-M
31523
+ rxn:3:127:59852:130089,O=C(NCCS(=O)(=O)[O-])C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4ccc5nncn5n4)nn3)C2)CCO1,XKEZUOSRDCHREG-QOYAAKSSSA-M
31524
+ rxn:3:1305:64740:111610,Cc1cc(-c2cn(CC3CC(=O)N(c4ccc(C(=O)NC5(COS(=O)(=O)[O-])CCCC5)nn4)C3)nn2)sn1,DBFZUONMTXAPDZ-UHFFFAOYSA-M
31525
+ rxn:3:14351:59958:83860,N#CC12CC(c3cn([C@@H]4CCC[C@@H](C(=O)Nc5cccc(OS(=O)(=O)F)c5)C4)nn3)(C1)C2,RGVMAOBTLIUWBB-CSOIFCNBSA-N
31526
+ rxn:3:14351:60038:92547,N#CC12CC(c3cn(C4CCCC(C(=O)Nc5ccc(OS(=O)(=O)F)cc5)C4)nn3)(C1)C2,JTSUMIBCWARVNK-UHFFFAOYSA-N
31527
+ rxn:3:16782:45123:83031,Cc1c(-c2cn(-c3ccc(OC(C)C(=O)NC4C(F)(F)C45CCC5)cc3)nn2)cnn1CCN(C)C,VYCDVMNVICJYGR-UHFFFAOYSA-N
31528
+ rxn:3:16782:45168:78524,Cc1c(-c2cn(-c3cccc(CCC(=O)NCC4C(F)(F)C45CCC5)c3)nn2)cnn1CCN(C)C,MAFYFTWBHLGQIZ-UHFFFAOYSA-N
31529
+ rxn:3:16782:58103:86559,Cc1c(-c2cn(CCCc3c(F)cccc3C(=O)NC3C(F)(F)C34CC4)nn2)cnn1CCN(C)C,WTYKGYXHUZGSTD-UHFFFAOYSA-N
31530
+ rxn:3:16782:58111:86559,Cc1c(-c2cn(CCCc3ccc(C(=O)NC4C(F)(F)C45CC5)c(F)c3)nn2)cnn1CCN(C)C,PBPCMYHFVYDFNT-UHFFFAOYSA-N
31531
+ rxn:3:16782:58665:83031,Cc1c(-c2cn(-c3cccc(CCCC(=O)NC4C(F)(F)C45CCC5)c3)nn2)cnn1CCN(C)C,JWRUTEOUZYNLNG-UHFFFAOYSA-N
31532
+ rxn:3:16806:43779:86559,CCc1c(-c2cn(-c3ccccc3C#CCC(=O)NC3C(F)(F)C34CC4)nn2)cnn1CCN(C)C,ZFQCCMFFIPTVJA-UHFFFAOYSA-N
31533
+ rxn:3:16806:43780:86559,CCc1c(-c2cn(-c3cccc(C#CCC(=O)NC4C(F)(F)C45CC5)c3)nn2)cnn1CCN(C)C,XPLONOFEHMIGQN-UHFFFAOYSA-N
31534
+ rxn:3:16806:44285:128859,CCc1c(-c2cn(CCC#Cc3cccc(C(=O)NC4CC(F)(F)C4)c3)nn2)cnn1CCN(C)C,HLAPTXRRZMODNG-UHFFFAOYSA-N
31535
+ rxn:3:16806:44286:128859,CCc1c(-c2cn(CCC#Cc3ccc(C(=O)NC4CC(F)(F)C4)cc3)nn2)cnn1CCN(C)C,GREAVTTVQODIBS-UHFFFAOYSA-N
31536
+ rxn:3:16806:45142:100024,CCc1c(-c2cn(-c3ccc(OCC(=O)NC4CC45CC(F)(F)C5)cc3)nn2)cnn1CCN(C)C,CWQNPMMIYKEDRN-UHFFFAOYSA-N
31537
+ rxn:3:16806:45142:125683,CCc1c(-c2cn(-c3ccc(OCC(=O)NC4CC5(CCC5(F)F)C4)cc3)nn2)cnn1CCN(C)C,NZGMAKUOFCSMOT-UHFFFAOYSA-N
31538
+ rxn:3:16806:45154:105940,CCc1c(-c2cn(-c3ccc(CC(=O)NCC4CC(F)(F)C45CCC5)cc3)nn2)cnn1CCN(C)C,UNDKNONJYKEVBS-UHFFFAOYSA-N
31539
+ rxn:3:16806:45159:100024,CCc1c(-c2cn(-c3ccc(CCC(=O)NC4CC45CC(F)(F)C5)cc3)nn2)cnn1CCN(C)C,LDAMBLRWVZRYJC-UHFFFAOYSA-N
31540
+ rxn:3:16806:45159:83031,CCc1c(-c2cn(-c3ccc(CCC(=O)NC4C(F)(F)C45CCC5)cc3)nn2)cnn1CCN(C)C,NAQTXVCBWMAONU-UHFFFAOYSA-N
31541
+ rxn:3:16806:45168:100024,CCc1c(-c2cn(-c3cccc(CCC(=O)NC4CC45CC(F)(F)C5)c3)nn2)cnn1CCN(C)C,LEUGOPXIZVFNNU-UHFFFAOYSA-N
31542
+ rxn:3:16806:48101:100024,CCc1c(-c2cn(-c3cccc(OCC(=O)NC4CC45CC(F)(F)C5)c3)nn2)cnn1CCN(C)C,SHAJHHHENVWLHK-UHFFFAOYSA-N
31543
+ rxn:3:16806:48103:130458,CCc1c(-c2cn(-c3ccccc3OCC(=O)NC3CC(F)(F)C34CCC4)nn2)cnn1CCN(C)C,KNTCPOGUKQQHOG-UHFFFAOYSA-N
31544
+ rxn:3:16806:48103:83031,CCc1c(-c2cn(-c3ccccc3OCC(=O)NC3C(F)(F)C34CCC4)nn2)cnn1CCN(C)C,UKXYZUJSWKYLOI-UHFFFAOYSA-N
31545
+ rxn:3:16806:49507:84943,CCc1c(-c2cn(-c3ccccc3C#CC(=O)NCC3C(F)(F)C34CC4)nn2)cnn1CCN(C)C,MTQHHKOIFWKVFW-UHFFFAOYSA-N
31546
+ rxn:3:16806:49508:84943,CCc1c(-c2cn(-c3cccc(C#CC(=O)NCC4C(F)(F)C45CC5)c3)nn2)cnn1CCN(C)C,QTWPGIGKZLTSLO-UHFFFAOYSA-N
31547
+ rxn:3:16821:43417:92547,CC(C)c1c(-c2cn(C3C=CCC(C(=O)Nc4ccc(OS(=O)(=O)F)cc4)C3)nn2)cnn1C1CCCC1,MLILEPWOXJRLME-UHFFFAOYSA-N
31548
+ rxn:3:16875:48101:100874,CCn1ncc(-c2cn(-c3cccc(OCC(=O)NCC4(OC)CS(=O)(=O)C4)c3)nn2)c1C1CCCC1,IYPKDSGXBBYZQF-UHFFFAOYSA-N
31549
+ rxn:3:16977:48101:100874,CCn1ncc(-c2cn(-c3cccc(OCC(=O)NCC4(OC)CS(=O)(=O)C4)c3)nn2)c1C1CCCCC1,UPQLEWJWDDRTGT-UHFFFAOYSA-N
31550
+ rxn:3:16977:64740:129999,CCn1ncc(-c2cn(CC3CC(=O)N(c4ccc(C(=O)Nc5ccccc5OS(=O)(=O)F)nn4)C3)nn2)c1C1CCCCC1,GKXWVWBUZYQBPA-UHFFFAOYSA-N
31551
+ rxn:3:17589:40071:110188,CC(C)c1cc(-c2cn(-c3cccc(C(=O)NC4(C)CCCC(F)(F)C4)c3)nn2)nn1CCN(C)C,BSRAAMAHLJUEIE-UHFFFAOYSA-N
31552
+ rxn:3:17589:45154:83031,CC(C)c1cc(-c2cn(-c3ccc(CC(=O)NC4C(F)(F)C45CCC5)cc3)nn2)nn1CCN(C)C,IVNOLFVSSUCGER-UHFFFAOYSA-N
31553
+ rxn:3:17589:50803:110188,CC(C)c1cc(-c2cn(-c3ccc(C(=O)NC4(C)CCCC(F)(F)C4)cc3)nn2)nn1CCN(C)C,SVPAURFZRXFTMF-UHFFFAOYSA-N
31554
+ rxn:3:18019:49937:75953,CCn1nc2c(c1-c1cn(CC3C(c4cn[nH]c4C(=O)NCC4(S(=O)(=O)CC)CCOCC4)C3(F)F)nn1)CCC2,KRHMANSYMLEBCE-UHFFFAOYSA-N
31555
+ rxn:3:1911:43217:100703,C=CCN(C)Cc1cn(CC#Cc2ccc(OC)c(C(=O)NC3(C)CC(F)(F)C3)c2)nn1,QOYVBBVWMOHXPC-UHFFFAOYSA-N
31556
+ rxn:3:20088:44414:107562,N#Cc1cnc2nc(SCc3cn(CCC#Cc4cnc(C(=O)NCC5(CS(=O)(=O)F)CCC5)nc4)nn3)nn2c1,WJTOUNKCMDPGLS-UHFFFAOYSA-N
31557
+ rxn:3:20088:44414:120322,N#Cc1cnc2nc(SCc3cn(CCC#Cc4cnc(C(=O)NCC5(CS(=O)(=O)F)CC5)nc4)nn3)nn2c1,YBXWZSDNIKOEKH-UHFFFAOYSA-N
31558
+ rxn:3:23143:42987:89864,CCN1CC(c2cn(CC#Cc3cnn([C@@H](C)C(=O)Nc4ccc5c(c4)OCC(OC)CO5)c3)nn2)C1,UZZFAZQZBPTGHY-HXBUSHRASA-N
31559
+ rxn:3:23173:44521:112976,C[Si](C)(C)ONC(=O)c1ccncc1C#CCCn1cc(C2CCN(CCF)CC2)nn1,NXPSACSQSHQDGS-UHFFFAOYSA-N
31560
+ rxn:3:23731:51497:100874,COC1(CNC(=O)c2cc(-c3ccc(C4C(Cn5cc([C@H]6C[C@H](n7ccnn7)C6)nn5)C4(F)F)cc3)n[nH]2)CS(=O)(=O)C1,AEKBDUKKLNXJPF-LYQXOPIESA-N
31561
+ rxn:3:23732:51497:100874,COC1(CNC(=O)c2cc(-c3ccc(C4C(Cn5cc([C@H]6C[C@@H](n7ccnn7)C6)nn5)C4(F)F)cc3)n[nH]2)CS(=O)(=O)C1,AEKBDUKKLNXJPF-IDMBRNPXSA-N
31562
+ rxn:3:23807:42987:120322,C[C@@H](C(=O)NCC1(CS(=O)(=O)F)CC1)n1cc(C#CCn2cc(C3(n4cncn4)CCC3)nn2)cn1,PHCSSAXLZRJWQT-KRWDZBQOSA-N
31563
+ rxn:3:23816:42987:120322,C[C@@H](C(=O)NCC1(CS(=O)(=O)F)CC1)n1cc(C#CCn2cc(C3(n4ccnn4)CCC3)nn2)cn1,MLWKOIDJWOGYHJ-KRWDZBQOSA-N
31564
+ rxn:3:23817:42987:120322,C[C@@H](C(=O)NCC1(CS(=O)(=O)F)CC1)n1cc(C#CCn2cc(C3(n4ccnn4)CCCC3)nn2)cn1,NNVKSYDASDENBQ-SFHVURJKSA-N
31565
+ rxn:3:23819:59446:70683,COCc1cc(OS(=O)(=O)F)ccc1NC(=O)[C@H]1C[C@@H](n2cc(C3(n4ccnn4)CCSCC3)nn2)C1,LECGFCJZNDPGCR-WOVMCDHWSA-N
31566
+ rxn:3:28122:49937:111610,CN(C)C1CCn2c(-c3cn(CC4C(c5cn[nH]c5C(=O)NC5(COS(=O)(=O)[O-])CCCC5)C4(F)F)nn3)ccc21,FABIYPMGQATWPW-UHFFFAOYSA-M
31567
+ rxn:3:28122:57295:120368,CN(C)C1CCn2c(-c3cn(CCCc4sccc4C(=O)NOCC4CC(F)(F)C4)nn3)ccc21,FRRPKQIBJKDKCC-UHFFFAOYSA-N
31568
+ rxn:3:28143:47746:133988,CC(C)c1sccc1NC(=O)c1cn(C2CC2)c2c(F)c(-n3cc([C@H]4CC[C@@H](N(C)C)CC4)nn3)c(F)cc2c1=O,KZDUVYVAGYZUKS-HDICACEKSA-N
31569
+ rxn:3:28437:44518:111610,CC(Sc1nncs1)c1cn(CCC#Cc2ncccc2C(=O)NC2(COS(=O)(=O)[O-])CCCC2)nn1,ATUSIEAFKGOBQL-UHFFFAOYSA-M
31570
+ rxn:3:28437:44820:111610,CC(Sc1nncs1)c1cn(CCC#Cc2cnc(F)c(C(=O)NC3(COS(=O)(=O)[O-])CCCC3)c2)nn1,BOMNHSXGVXWUML-UHFFFAOYSA-M
31571
+ rxn:3:28437:44824:111610,CC(Sc1nncs1)c1cn(CCC#Cc2nccc(C(=O)NC3(COS(=O)(=O)[O-])CCCC3)c2F)nn1,RFEHUZUYSKAQNY-UHFFFAOYSA-M
31572
+ rxn:3:31166:44414:111610,CSc1ncc(-c2cn(CCC#Cc3cnc(C(=O)NC4(COS(=O)(=O)[O-])CCCC4)nc3)nn2)cn1,CKXCGPVNQOYVPX-UHFFFAOYSA-M
31573
+ rxn:3:31348:44414:111610,N#Cc1cnc(-c2cn(CCC#Cc3cnc(C(=O)NC4(COS(=O)(=O)[O-])CCCC4)nc3)nn2)nc1,GNODSROBVZLYTI-UHFFFAOYSA-M
31574
+ rxn:3:31451:44414:111610,N#Cc1cnc(-c2cn(CCC#Cc3cnc(C(=O)NC4(COS(=O)(=O)[O-])CCCC4)nc3)nn2)cn1,HFWNQFIGZKILNR-UHFFFAOYSA-M
31575
+ rxn:3:31769:42681:107177,C[Si](C)(C)CCCNC(=O)c1ncccc1C#CCn1cc(C2=CCC(F)(F)CC2)nn1,JQQKEYSDARAVBE-UHFFFAOYSA-N
31576
+ rxn:3:31769:42689:107177,C[Si](C)(C)CCCNC(=O)c1ccncc1C#CCn1cc(C2=CCC(F)(F)CC2)nn1,MQSUHLBMLMDBCB-UHFFFAOYSA-N
31577
+ rxn:3:31769:42689:126033,C[Si](C)(C)CCCCNC(=O)c1ccncc1C#CCn1cc(C2=CCC(F)(F)CC2)nn1,YCRSYCHTWKAMES-UHFFFAOYSA-N
31578
+ rxn:3:31769:44514:107177,C[Si](C)(C)CCCNC(=O)c1ncccc1C#CCCn1cc(C2=CCC(F)(F)CC2)nn1,UXNKSFZTEUIGOO-UHFFFAOYSA-N
31579
+ rxn:3:31769:44521:107177,C[Si](C)(C)CCCNC(=O)c1ccncc1C#CCCn1cc(C2=CCC(F)(F)CC2)nn1,SNQVYSAROARXEE-UHFFFAOYSA-N
31580
+ rxn:3:31769:44822:73149,C[Si](C)(C)CNC(=O)c1cc(C#CCCn2cc(C3=CCC(F)(F)CC3)nn2)ncc1F,VLRAALLXYKXWBR-UHFFFAOYSA-N
31581
+ rxn:3:31769:45961:92433,C[Si](C)(C)CCONC(=O)c1ncc(C=CCCn2cc(C3=CCC(F)(F)CC3)nn2)cn1,TUDBFXTYXQVNLN-UHFFFAOYSA-N
31582
+ rxn:3:32254:49518:93577,COCO[C@H]1CC[C@H](NC(=O)C2C(c3cccc(-n4cc(-c5cncc(N(C)C)c5)nn4)c3)C2(F)F)CC1,CXLYGQHPLXSVGO-JUTDQVMSSA-N
31583
+ rxn:3:34484:42567:111610,CC(C)n1nccc1-c1cn(CC#Cc2cnc(C(=O)NC3(COS(=O)(=O)[O-])CCCC3)nc2)nn1,YKSLUVIRFFSSLW-UHFFFAOYSA-M
31584
+ rxn:3:35117:44414:76650,C=C(C)c1cn(CCC#Cc2cnc(C(=O)NCC3(COC)CS(=O)(=O)C3)nc2)nn1,QKGHRPQVWBOVLJ-UHFFFAOYSA-N
31585
+ rxn:3:37650:60054:112826,CC1(CCNC(=O)C23CC(Cn4cc(CCSc5ncc6nccnc6n5)nn4)(C2)C3)CS(=O)(=O)C1,BGZDOGOBRINUAS-UHFFFAOYSA-N
31586
+ rxn:3:37650:61523:86739,CC(C)(C)S(=O)(=O)CCCNC(=O)C1(n2cc(CCSc3ncc4nccnc4n3)nn2)CCC1,JBQQIGFRBXSTCE-UHFFFAOYSA-N
31587
+ rxn:3:37650:61795:100889,COC1(CNC(=O)C(C)(C)Cn2cc(CCSc3ncc4nccnc4n3)nn2)CCS(=O)(=O)CC1,PTHMJRMUQLUNAB-UHFFFAOYSA-N
31588
+ rxn:3:37650:61795:128963,CC(C)(Cn1cc(CCSc2ncc3nccnc3n2)nn1)C(=O)NCC1(F)CCS(=O)(=O)CC1,AKSDHQOISFHVOT-UHFFFAOYSA-N
31589
+ rxn:3:37822:49937:111610,CSc1ncc(-c2cn(CC3C(c4cn[nH]c4C(=O)NC4(COS(=O)(=O)[O-])CCCC4)C3(F)F)nn2)c(C)n1,FGDOSBOJNLKEQW-UHFFFAOYSA-M
31590
+ rxn:3:38364:59852:139373,COc1ccc(S(=O)(=O)F)cc1NC(=O)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4cn5ccnc5cn4)nn3)C2)CCO1,GZLQTLLQQPEELS-HPGOHTHCSA-N
31591
+ rxn:3:40005:6404:66645,CN1CCCN(c2ncc(-c3cn(CC=Cc4sccc4C(=O)NC[C@H]4C[C@H](S(C)(=O)=O)C4)nn3)cn2)CC1,PWYXNIHSWNXPGH-XUTJKUGGSA-N
31592
+ rxn:3:40071:16782:67474,CCC1C(F)(F)C12CCC(NC(=O)c1cccc(-n3cc(-c4cnn(CCN(C)C)c4C)nn3)c1)CC2,ZNVGEMUAGLKQPN-UHFFFAOYSA-N
31593
+ rxn:3:40558:8620:66010,Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1ccnc(C=CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,JUYMFEZRFXJVAL-QHCPKHFHSA-N
31594
+ rxn:3:40562:8620:65891,CN(C)C1(c2cn(CC=Cc3ccnc(C(=O)Nc4csc(C5CCC5)c4)c3)nn2)CCC(F)(F)CC1,WTAQRHZQFYGQIL-UHFFFAOYSA-N
31595
+ rxn:3:40754:16782:67806,Cc1c(-c2cn(CC=Cc3ccc(C(=O)N[C@@H]4CCCC(F)(F)C4)c(F)c3)nn2)cnn1CCN(C)C,FNPMILHVSSSUCU-HXUWFJFHSA-N
31596
+ rxn:3:40755:16782:66798,Cc1c(-c2cn(CC=Cc3cc(F)cc(C(=O)NCC4(F)CCOC4)c3)nn2)cnn1CCN(C)C,JKAUUNSDIHRKMT-UHFFFAOYSA-N
31597
+ rxn:3:40919:16782:65860,Cc1c(-c2cn(CC=Cc3cc(C(=O)NC4(C)CCCC4(F)F)c(F)cn3)nn2)cnn1CCN(C)C,NFQHOAIDDWCATM-UHFFFAOYSA-N
31598
+ rxn:3:40919:28143:88283,CC[C@H](NC(=O)c1cc(C=CCn2cc([C@H]3CC[C@@H](N(C)C)CC3)nn2)ncc1F)c1sccc1C,QZKOFMFJTHWIRM-LEEZEASISA-N
31599
+ rxn:3:41107:20057:70084,CCc1cc(-c2cn(CC=Cc3ccc(C(=O)Nc4csc5c4CCCC5)c(OC)c3)nn2)n(CC2CC2(F)F)n1,PKGNRZHWUXIRPU-UHFFFAOYSA-N
31600
+ rxn:3:42427:16782:65860,Cc1c(-c2cn(CC#Cc3cccc(C(=O)NC4(C)CCCC4(F)F)c3)nn2)cnn1CCN(C)C,VCAJGGYRYMQUCL-UHFFFAOYSA-N
31601
+ rxn:3:42442:16782:65860,Cc1c(-c2cn(CC#Cc3ccccc3C(=O)NC3(C)CCCC3(F)F)nn2)cnn1CCN(C)C,OZQUAKHLPIMTQE-UHFFFAOYSA-N
31602
+ rxn:3:42442:16782:67806,Cc1c(-c2cn(CC#Cc3ccccc3C(=O)N[C@@H]3CCCC(F)(F)C3)nn2)cnn1CCN(C)C,DLMSXORNCWRBET-OAQYLSRUSA-N
31603
+ rxn:3:42680:16782:67806,Cc1c(-c2cn(CC#Cc3ccc(C(=O)N[C@@H]4CCCC(F)(F)C4)nc3)nn2)cnn1CCN(C)C,OBJVYRVDWOIMGS-HXUWFJFHSA-N
31604
+ rxn:3:42686:18634:82322,CCc1nn(Cc2cn(CC#Cc3ncccc3C(=O)NCC3(OC)CC(F)(F)C3)nn2)cc1C#N,LUNOBODOXQYMFT-UHFFFAOYSA-N
31605
+ rxn:3:42688:16782:67806,Cc1c(-c2cn(CC#Cc3ccnc(C(=O)N[C@@H]4CCCC(F)(F)C4)c3)nn2)cnn1CCN(C)C,XQANXGUQZRKJDG-HXUWFJFHSA-N
31606
+ rxn:3:42873:16782:66152,Cc1c(-c2cn(CC#Cc3c(F)cccc3C(=O)NC3CCC(F)(F)C3)nn2)cnn1CCN(C)C,VQNJPLDACBSFKY-UHFFFAOYSA-N
31607
+ rxn:3:43236:37650:128963,COc1cccc(C#CCn2cc(CCSc3ncc4nccnc4n3)nn2)c1C(=O)NCC1(F)CCS(=O)(=O)CC1,XKTDNDRGTOKHDW-UHFFFAOYSA-N
31608
+ rxn:3:43458:6404:66077,CCOCC(C(=O)NC1(c2ccc(C)c(OC)c2)CC1)n1cc(-c2cnc(N3CCCN(C)CC3)nc2)nn1,AUSNJEWWVQVJPT-UHFFFAOYSA-N
31609
+ rxn:3:43458:6404:69652,CCOCC(C(=O)NC1CC(c2cc(C)ccc2C)C1)n1cc(-c2cnc(N3CCCN(C)CC3)nc2)nn1,XCNZABIKCCTWQL-UHFFFAOYSA-N
31610
+ rxn:3:43779:16782:67806,Cc1c(-c2cn(-c3ccccc3C#CCC(=O)N[C@@H]3CCCC(F)(F)C3)nn2)cnn1CCN(C)C,LWLPRLGVJNDWPH-OAQYLSRUSA-N
31611
+ rxn:3:43780:16782:67806,Cc1c(-c2cn(-c3cccc(C#CCC(=O)N[C@@H]4CCCC(F)(F)C4)c3)nn2)cnn1CCN(C)C,LEOJELQPBKLBSD-OAQYLSRUSA-N
31612
+ rxn:3:44003:16782:66152,Cc1c(-c2cn(CCC#Cc3sccc3C(=O)NC3CCC(F)(F)C3)nn2)cnn1CCN(C)C,FJGNXBUMPUPVDE-UHFFFAOYSA-N
31613
+ rxn:3:44053:16782:66152,Cc1c(-c2cn(CCC#Cc3ccc(C(=O)NC4CCC(F)(F)C4)o3)nn2)cnn1CCN(C)C,HZDYEQIRCOUMPH-UHFFFAOYSA-N
31614
+ rxn:3:44285:16782:66152,Cc1c(-c2cn(CCC#Cc3cccc(C(=O)NC4CCC(F)(F)C4)c3)nn2)cnn1CCN(C)C,CVIVIMJRSSEAFQ-UHFFFAOYSA-N
31615
+ rxn:3:44286:16782:65860,Cc1c(-c2cn(CCC#Cc3ccc(C(=O)NC4(C)CCCC4(F)F)cc3)nn2)cnn1CCN(C)C,YNULHUYMFNSQHR-UHFFFAOYSA-N
31616
+ rxn:3:44286:16782:66152,Cc1c(-c2cn(CCC#Cc3ccc(C(=O)NC4CCC(F)(F)C4)cc3)nn2)cnn1CCN(C)C,HEFOULBIXJTWCO-UHFFFAOYSA-N
31617
+ rxn:3:44512:16782:67806,Cc1c(-c2cn(CCC#Cc3cncc(C(=O)N[C@@H]4CCCC(F)(F)C4)c3)nn2)cnn1CCN(C)C,ONNYHGUTIIPESQ-JOCHJYFZSA-N
31618
+ rxn:3:44514:16782:66152,Cc1c(-c2cn(CCC#Cc3cccnc3C(=O)NC3CCC(F)(F)C3)nn2)cnn1CCN(C)C,YBCYOJXNYJPQQI-UHFFFAOYSA-N
31619
+ rxn:3:44514:16782:67806,Cc1c(-c2cn(CCC#Cc3cccnc3C(=O)N[C@@H]3CCCC(F)(F)C3)nn2)cnn1CCN(C)C,WWJSBRFEEVNTAZ-OAQYLSRUSA-N
31620
+ rxn:3:44515:16782:66152,Cc1c(-c2cn(CCC#Cc3cc(C(=O)NC4CCC(F)(F)C4)ccn3)nn2)cnn1CCN(C)C,ZSXWRIGWPHFFLG-UHFFFAOYSA-N
31621
+ rxn:3:44516:16782:66152,Cc1c(-c2cn(CCC#Cc3cccc(C(=O)NC4CCC(F)(F)C4)n3)nn2)cnn1CCN(C)C,MSGGEHORVFOEGV-UHFFFAOYSA-N
31622
+ rxn:3:44516:16782:67806,Cc1c(-c2cn(CCC#Cc3cccc(C(=O)N[C@@H]4CCCC(F)(F)C4)n3)nn2)cnn1CCN(C)C,QLTJRVJRNKIBFP-OAQYLSRUSA-N
31623
+ rxn:3:44517:16782:66152,Cc1c(-c2cn(CCC#Cc3ccc(C(=O)NC4CCC(F)(F)C4)cn3)nn2)cnn1CCN(C)C,PXTIQNWLGTZTBU-UHFFFAOYSA-N
31624
+ rxn:3:44518:16782:66152,Cc1c(-c2cn(CCC#Cc3ncccc3C(=O)NC3CCC(F)(F)C3)nn2)cnn1CCN(C)C,LTBJHFCADBPRAT-UHFFFAOYSA-N
31625
+ rxn:3:44520:16782:66152,Cc1c(-c2cn(CCC#Cc3ccnc(C(=O)NC4CCC(F)(F)C4)c3)nn2)cnn1CCN(C)C,JMDWMNVWXKHIIS-UHFFFAOYSA-N
31626
+ rxn:3:44520:16782:67806,Cc1c(-c2cn(CCC#Cc3ccnc(C(=O)N[C@@H]4CCCC(F)(F)C4)c3)nn2)cnn1CCN(C)C,NKWHTGQVAXSKPT-OAQYLSRUSA-N
31627
+ rxn:3:44521:16782:67806,Cc1c(-c2cn(CCC#Cc3cnccc3C(=O)N[C@@H]3CCCC(F)(F)C3)nn2)cnn1CCN(C)C,ATDITGCCJPNDDC-OAQYLSRUSA-N
31628
+ rxn:3:44820:28143:66355,CN(C)[C@H]1CC[C@@H](c2cn(CCC#Cc3cnc(F)c(C(=O)NC4CCC5(CC4)CS(=O)(=O)C5)c3)nn2)CC1,MOKJXUZQSYKIKG-DKXQDJALSA-N
31629
+ rxn:3:44824:7852:69054,C[C@H](Cc1ccsc1)NC(=O)c1ccnc(C#CCCn2cc(C3(N(C)C)CCN(C)CC3)nn2)c1F,RNMBJYXHRNPSEB-HXUWFJFHSA-N
31630
+ rxn:3:45142:6404:66645,CN1CCCN(c2ncc(-c3cn(-c4ccc(OCC(=O)NC[C@H]5C[C@H](S(C)(=O)=O)C5)cc4)nn3)cn2)CC1,YDOMOWAXVYXQRD-UILWBTOOSA-N
31631
+ rxn:3:45142:6404:69629,COC[C@@H](NC(=O)COc1ccc(-n2cc(-c3cnc(N4CCCN(C)CC4)nc3)nn2)cc1)C(C)(C)C,CVTRRNFDOZPGCT-XMMPIXPASA-N
31632
+ rxn:3:45154:16782:67474,CCC1C(F)(F)C12CCC(NC(=O)Cc1ccc(-n3cc(-c4cnn(CCN(C)C)c4C)nn3)cc1)CC2,JHWHFHCPCIRNIX-UHFFFAOYSA-N
31633
+ rxn:3:45558:16782:66152,Cc1c(-c2cn(CCC=Cc3ccc(C(=O)NC4CCC(F)(F)C4)s3)nn2)cnn1CCN(C)C,MKZSNMBGCZFCID-UHFFFAOYSA-N
31634
+ rxn:3:45560:6404:66645,CN1CCCN(c2ncc(-c3cn(CCC=Cc4sccc4C(=O)NC[C@H]4C[C@H](S(C)(=O)=O)C4)nn3)cn2)CC1,GOTJLBMOSOTCKN-AQYVVDRMSA-N
31635
+ rxn:3:46055:16782:66152,Cc1c(-c2cn(CCC=Cc3cccnc3C(=O)NC3CCC(F)(F)C3)nn2)cnn1CCN(C)C,BQNNPXBTLCNRHO-UHFFFAOYSA-N
31636
+ rxn:3:46057:16782:66152,Cc1c(-c2cn(CCC=Cc3cccc(C(=O)NC4CCC(F)(F)C4)n3)nn2)cnn1CCN(C)C,VSYZWVQDSROTJC-UHFFFAOYSA-N
31637
+ rxn:3:46059:16782:66152,Cc1c(-c2cn(CCC=Cc3ncccc3C(=O)NC3CCC(F)(F)C3)nn2)cnn1CCN(C)C,UBJMXANDVMXQTI-UHFFFAOYSA-N
31638
+ rxn:3:46059:28143:67726,CN(C)[C@H]1CC[C@@H](c2cn(CCC=Cc3ncccc3C(=O)NCC(F)(F)C3CC3)nn2)CC1,KPLYGYXXUJGBCM-PUZFROQSSA-N
31639
+ rxn:3:46060:16782:66152,Cc1c(-c2cn(CCC=Cc3ccnc(C(=O)NC4CCC(F)(F)C4)c3)nn2)cnn1CCN(C)C,HXTYNOZKPPLLSS-UHFFFAOYSA-N
31640
+ rxn:3:49156:28143:69886,COCC(C(=O)NCCSc1ccc2c(c1)OCCCO2)n1cc([C@H]2CC[C@@H](N(C)C)CC2)nn1,HCGBONBYRBWACI-QIDMFYOTSA-N
31641
+ rxn:3:50432:6404:66645,CN1CCCN(c2ncc(-c3cn(CC4C(c5cccnc5C(=O)NC[C@H]5C[C@H](S(C)(=O)=O)C5)C4(F)F)nn3)cn2)CC1,WBULCYBNVFOZFM-LBOCBGFGSA-N
31642
+ rxn:3:50788:6403:66355,C[C@@H](C(=O)NC1CCC2(CC1)CS(=O)(=O)C2)n1cc(C2C(Cn3cc(-c4cnc(N5CCN(C)CC5)nc4)nn3)C2(F)F)cn1,DZZOCRKVVZSTLP-ZUNDZUCBSA-N
31643
+ rxn:3:50788:6404:66355,C[C@@H](C(=O)NC1CCC2(CC1)CS(=O)(=O)C2)n1cc(C2C(Cn3cc(-c4cnc(N5CCCN(C)CC5)nc4)nn3)C2(F)F)cn1,GVYCCYJBNGHHTD-IGDXQIGKSA-N
31644
+ rxn:3:50788:7049:66645,C[C@@H](C(=O)NC[C@H]1C[C@H](S(C)(=O)=O)C1)n1cc(C2C(Cn3cc(-c4cccnc4N4CCCCCC4)nn3)C2(F)F)cn1,MANHXEXOHNCLFZ-IYBQZQGZSA-N
31645
+ rxn:3:50803:16782:67474,CCC1C(F)(F)C12CCC(NC(=O)c1ccc(-n3cc(-c4cnn(CCN(C)C)c4C)nn3)cc1)CC2,GLMQDHGMCHMDRO-UHFFFAOYSA-N
31646
+ rxn:3:51307:16782:66069,Cc1c(-c2cn(CC3C(c4ccc5[nH]nc(C(=O)NC6CCCC67CC7)c5c4)C3(F)F)nn2)cnn1CCN(C)C,PCJOUVIPKXZKDR-UHFFFAOYSA-N
31647
+ rxn:3:52490:6404:66355,CN1CCCN(c2ncc(-c3cn(CCC4CC4c4ncccc4C(=O)NC4CCC5(CC4)CS(=O)(=O)C5)nn3)cn2)CC1,GNGCCZIQCGHRTQ-UHFFFAOYSA-N
31648
+ rxn:3:54194:6404:66645,CN1CCCN(c2ncc(-c3cn(CCC4C(c5ccc(C(=O)NC[C@H]6C[C@H](S(C)(=O)=O)C6)nc5)C4(F)F)nn3)cn2)CC1,JEDGOSPOESHZKY-JKRVJVTNSA-N
31649
+ rxn:3:54195:16782:69969,Cc1c(-c2cn(CCC3C(c4cccnc4C(=O)N[C@H]4CC45CC5)C3(F)F)nn2)cnn1CCN(C)C,CTCZNYDHKGOJNE-IRQNMHNUSA-N
31650
+ rxn:3:54196:6404:66645,CN1CCCN(c2ncc(-c3cn(CCC4C(c5cc(C(=O)NC[C@H]6C[C@H](S(C)(=O)=O)C6)ccn5)C4(F)F)nn3)cn2)CC1,CJOBEAQDOMFDDH-JKRVJVTNSA-N
31651
+ rxn:3:57627:16782:65860,Cc1c(-c2cn(CCCc3cccc(C(=O)NC4(C)CCCC4(F)F)c3)nn2)cnn1CCN(C)C,DLISFUSSDKJGPL-UHFFFAOYSA-N
31652
+ rxn:3:57628:16782:65860,Cc1c(-c2cn(CCCc3ccc(C(=O)NC4(C)CCCC4(F)F)cc3)nn2)cnn1CCN(C)C,BAJVEMDFIJIZCY-UHFFFAOYSA-N
31653
+ rxn:3:57643:16782:67806,Cc1c(-c2cn(CCCc3ccccc3C(=O)N[C@@H]3CCCC(F)(F)C3)nn2)cnn1CCN(C)C,VXBJYGWBTMAYLD-OAQYLSRUSA-N
31654
+ rxn:3:57881:16782:67806,Cc1c(-c2cn(CCCc3cncc(C(=O)N[C@@H]4CCCC(F)(F)C4)c3)nn2)cnn1CCN(C)C,CGOJVPNOCNYOIF-OAQYLSRUSA-N
31655
+ rxn:3:57884:16782:67806,Cc1c(-c2cn(CCCc3cccnc3C(=O)N[C@@H]3CCCC(F)(F)C3)nn2)cnn1CCN(C)C,KQXDLQDGXSFZJU-HXUWFJFHSA-N
31656
+ rxn:3:57885:16782:67806,Cc1c(-c2cn(CCCc3cc(C(=O)N[C@@H]4CCCC(F)(F)C4)ccn3)nn2)cnn1CCN(C)C,LRMXWPYSXUKCBZ-OAQYLSRUSA-N
31657
+ rxn:3:58103:16782:67806,Cc1c(-c2cn(CCCc3c(F)cccc3C(=O)N[C@@H]3CCCC(F)(F)C3)nn2)cnn1CCN(C)C,QSUOCEBTWKBBAO-LJQANCHMSA-N
31658
+ rxn:3:58111:16782:67806,Cc1c(-c2cn(CCCc3ccc(C(=O)N[C@@H]4CCCC(F)(F)C4)c(F)c3)nn2)cnn1CCN(C)C,QONDBKHTXHOLGH-HXUWFJFHSA-N
31659
+ rxn:3:58115:16782:67806,Cc1c(-c2cn(CCCc3cccc(F)c3C(=O)N[C@@H]3CCCC(F)(F)C3)nn2)cnn1CCN(C)C,RTZZAGRIELFFSM-HXUWFJFHSA-N
31660
+ rxn:3:58119:16782:67806,Cc1c(-c2cn(CCCc3cc(F)ccc3C(=O)N[C@@H]3CCCC(F)(F)C3)nn2)cnn1CCN(C)C,JYENIAFKKCWOTA-OAQYLSRUSA-N
31661
+ rxn:3:58230:7852:69054,C[C@H](Cc1ccsc1)NC(=O)c1ccnc(CCCn2cc(C3(N(C)C)CCN(C)CC3)nn2)c1F,YUNCVTCFANFFBP-LJQANCHMSA-N
31662
+ rxn:3:58665:6404:66645,CN1CCCN(c2ncc(-c3cn(-c4cccc(CCCC(=O)NC[C@H]5C[C@H](S(C)(=O)=O)C5)c4)nn3)cn2)CC1,FFGXCIKJJQEXCW-RZFKFIIISA-N
31663
+ rxn:3:59852:1146:70016,Cc1ccc2cccc(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NCCOC6CCS(=O)(=O)CC6)C5)C4)nn3)c2n1,AFSNWWWZYPPPSU-KDKXARBFSA-N
31664
+ rxn:3:59852:1167:66021,Cc1cccn2cc(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NCC6(CS(C)(=O)=O)CCCC6)C5)C4)nn3)nc12,DZECVWTXBJAXIB-JIISWEIGSA-N
31665
+ rxn:3:59852:2199:70016,Cc1ccc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCCOC5CCS(=O)(=O)CC5)C4)C3)nn2)nn1,APKVQMIRNXNFPV-GNPFLCDCSA-N
31666
+ rxn:3:59852:2542:70016,Cc1cc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCCOC5CCS(=O)(=O)CC5)C4)C3)nn2)cnc1F,WPQUGEFYOLNDAD-MRBOTJLVSA-N
31667
+ rxn:3:59852:3940:70016,Cc1nccn1-c1ccc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCCOC5CCS(=O)(=O)CC5)C4)C3)nn2)cc1,WQIBNIMALWIFQG-SOJLDYEFSA-N
31668
+ rxn:3:59852:5564:65938,Cn1ncc2c(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NCC6COCCS(=O)(=O)C6)C5)C4)nn3)ncnc21,ULTGILOBVQWSOZ-IDPGXWOASA-N
31669
+ rxn:3:59852:5564:68265,Cn1ncc2c(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NCC6(F)CCS(=O)(=O)C6)C5)C4)nn3)ncnc21,KYUMRAOHLRZPOB-WIJUYDASSA-N
31670
+ rxn:3:59852:5987:66355,O=C(NC1CCC2(CC1)CS(=O)(=O)C2)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4cccc(-c5ncccn5)c4)nn3)C2)CCO1,YCEGSSYTPFLMOM-KKNNRGCWSA-N
31671
+ rxn:3:59852:6119:68090,CCCn1ncc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)Nc5cccc(CS(=O)(=O)F)c5)C4)C3)nn2)c1C1CCCCC1,ASHAYWWURKUVSS-ABZQGOCNSA-N
31672
+ rxn:3:59852:6425:66355,Cn1nccc1-c1ccc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NC5CCC6(CC5)CS(=O)(=O)C6)C4)C3)nn2)s1,JHYRLBWZBVZECD-OBNZWGTRSA-N
31673
+ rxn:3:59852:6428:70016,Cn1cc(-c2ccc(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NCCOC6CCS(=O)(=O)CC6)C5)C4)nn3)s2)cn1,ZFDFXHPTJDXSQV-OBNZWGTRSA-N
31674
+ rxn:3:59852:6576:66355,O=C(NC1CCC2(CC1)CS(=O)(=O)C2)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(CN4CCn5nc(-c6ccsc6)cc5C4)nn3)C2)CCO1,XUMQHXDOJIQFAY-YDNXDVOVSA-N
31675
+ rxn:3:59852:6627:66355,O=C(NC1CCC2(CC1)CS(=O)(=O)C2)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(Cn4ccn5nc(-c6ccsc6)cc45)nn3)C2)CCO1,HUWIQYWJFKEZCR-AEOYYKEHSA-N
31676
+ rxn:3:59852:7141:66021,Cn1ncc2c(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NCC6(CS(C)(=O)=O)CCCC6)C5)C4)nn3)cncc21,NXVICLVQXFZOOH-UNNWOSPESA-N
31677
+ rxn:3:59852:7160:66355,O=C(NC1CCC2(CC1)CS(=O)(=O)C2)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4cncc5c4cnn5-c4cnccn4)nn3)C2)CCO1,LNHFRHZMFGVPEK-YPRDFXDESA-N
31678
+ rxn:3:59852:7660:65938,N#Cc1ccncc1-c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NCC4COCCS(=O)(=O)C4)C3)C2)nn1,RSRWGOAPWKQNPG-UGDJJAPTSA-N
31679
+ rxn:3:59852:7669:65938,Cc1cccc2sc(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NCC6COCCS(=O)(=O)C6)C5)C4)nn3)nc12,HCIRBDKYRGAOFY-GQLBNEHISA-N
31680
+ rxn:3:59852:7692:66021,CCc1cc2c(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NCC6(CS(C)(=O)=O)CCCC6)C5)C4)nn3)ncnc2s1,NBUXOIWAZMTIGY-NFQZSHQESA-N
31681
+ rxn:3:59852:9307:66355,O=C(NC1CCC2(CC1)CS(=O)(=O)C2)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4cncc(F)c4)nn3)C2)CCO1,KZBJRZYXRQYHCK-LKGJKUNISA-N
31682
+ rxn:3:59957:7852:65855,C[C@@H](CC(=O)NCCCCc1csc2ccccc12)n1cc(C2(N(C)C)CCN(C)CC2)nn1,IDYHVBQKSGTLKZ-FQEVSTJZSA-N
31683
+ rxn:3:60078:6402:66355,O=C(NC1CCC2(CC1)CS(=O)(=O)C2)c1cc2n(CCn3cc(-c4cnc(N5CCCCCC5)nc4)nn3)ccn2n1,LJJXKEWSGMEKGM-UHFFFAOYSA-N
31684
+ rxn:3:60078:8620:65938,CN(C)C1(c2cn(CCn3ccn4nc(C(=O)NCC5COCCS(=O)(=O)C5)cc34)nn2)CCC(F)(F)CC1,LIGMWRSORLQFLY-UHFFFAOYSA-N
31685
+ rxn:3:60078:8620:66645,CN(C)C1(c2cn(CCn3ccn4nc(C(=O)NC[C@H]5C[C@H](S(C)(=O)=O)C5)cc34)nn2)CCC(F)(F)CC1,JCARRHHVHKPDAU-IYARVYRRSA-N
31686
+ rxn:3:60582:8620:66029,C=CC[C@H](C(=O)NOCc1csc2ccccc12)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,ZNFCFYYYCZHJPJ-LJQANCHMSA-N
31687
+ rxn:3:60588:28143:67830,CC(C)C[C@H](C(=O)NC(C)CC(C)(F)F)n1cc([C@H]2CC[C@@H](N(C)C)CC2)nn1,GLEFTBOLBUFMLH-RGPMPMONSA-N
31688
+ rxn:3:61631:16782:67806,Cc1c(-c2cn(CCOc3ccc(C(=O)N[C@@H]4CCCC(F)(F)C4)cc3)nn2)cnn1CCN(C)C,RRDQNJBQXXUQDY-HXUWFJFHSA-N
31689
+ rxn:3:61640:6402:66276,Cc1ccc(C(=O)NC[C@]23C[C@H]2CS(=O)(=O)C3)cc1OCCn1cc(-c2cnc(N3CCCCCC3)nc2)nn1,GBMYYCCMMWCQEU-FIPFOOKPSA-N
31690
+ rxn:3:61640:6402:66645,Cc1ccc(C(=O)NC[C@H]2C[C@H](S(C)(=O)=O)C2)cc1OCCn1cc(-c2cnc(N3CCCCCC3)nc2)nn1,COTOWDXQSMIJFP-SAIGFBBZSA-N
31691
+ rxn:3:61928:28143:68216,CC(C)[C@H](C(=O)NCC1C(C)C1(F)F)n1cc([C@H]2CC[C@@H](N(C)C)CC2)nn1,VKCGAQQPJBSAPT-FOGFMGOISA-N
31692
+ rxn:3:61929:8620:69559,C[C@H](C(=O)NCC#CCOc1ccc2c(c1)OCO2)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,USKVAMCINACZMY-QGZVFWFLSA-N
31693
+ rxn:3:62819:8620:65834,CCCC(CCC)NC(=O)c1ccc(Cn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)nc1,IOYMCWMAAVDYCI-UHFFFAOYSA-N
31694
+ rxn:3:6380:45142:111610,Cc1cc(-c2cn(-c3ccc(OCC(=O)NC4(COS(=O)(=O)[O-])CCCC4)cc3)nn2)nc(C2CC2)n1,SZUJRVBGTZSHOG-UHFFFAOYSA-M
31695
+ rxn:3:6392:65592:99561,CCOC1(CNC(=O)Cc2nnc(N3CC(Cn4cc(-c5nccn6nccc56)nn4)CC3=O)[nH]2)CS(=O)(=O)C1,RFWQJAPBIDUFFD-UHFFFAOYSA-N
31696
+ rxn:3:6396:51071:121443,CSc1ncc(C2C(Cn3cc(-c4cnc(N5CCCC5)nc4)nn3)C2(F)F)c(C(=O)NOS(C)(=O)=O)n1,AXBCGHQIYGNNAI-UHFFFAOYSA-N
31697
+ rxn:3:6402:47746:108690,COCONC(=O)c1cn(C2CC2)c2c(F)c(-n3cc(-c4cnc(N5CCCCCC5)nc4)nn3)c(F)cc2c1=O,JGKVRSFJNQYMEC-UHFFFAOYSA-N
31698
+ rxn:3:6404:42926:105695,CO[C@H]1C[C@@H](NC(=O)c2ccc(-c3ccc(-n4cc(-c5cnc(N6CCCN(C)CC6)nc5)nn4)cc3)o2)C[C@H]1OC,SVVCKWMZIRDVSE-VTSBWYSCSA-N
31699
+ rxn:3:6404:42926:121390,CO[C@H]1CC(NC(=O)c2ccc(-c3ccc(-n4cc(-c5cnc(N6CCCN(C)CC6)nc5)nn4)cc3)o2)C[C@@H]1OC,SVVCKWMZIRDVSE-NSOVKSMOSA-N
31700
+ rxn:3:6404:42926:130521,CO[C@H]1C[C@H](NC(=O)c2ccc(-c3ccc(-n4cc(-c5cnc(N6CCCN(C)CC6)nc5)nn4)cc3)o2)C[C@H]1OC,SVVCKWMZIRDVSE-XFGUURMQSA-N
31701
+ rxn:3:6404:44001:121443,CN1CCCN(c2ncc(-c3cn(CCC#Cc4ccsc4C(=O)NOS(C)(=O)=O)nn3)cn2)CC1,VFURJWQMAJICTQ-UHFFFAOYSA-N
31702
+ rxn:3:6404:48101:111610,CN1CCCN(c2ncc(-c3cn(-c4cccc(OCC(=O)NC5(COS(=O)(=O)[O-])CCCC5)c4)nn3)cn2)CC1,SSUFRKNYEIVMOW-UHFFFAOYSA-M
31703
+ rxn:3:6404:59818:121390,CO[C@H]1CC(NC(=O)c2cc(-n3cc(-c4cnc(N5CCCN(C)CC5)nc4)nn3)ccc2F)C[C@@H]1OC,CMPBFFXNTBIVCJ-ZEQRLZLVSA-N
31704
+ rxn:3:6404:60368:121390,CO[C@H]1CC(NC(=O)c2cccc(-n3cc(-c4cnc(N5CCCN(C)CC5)nc4)nn3)c2F)C[C@@H]1OC,SBOZTQOMAOIBID-GOTSBHOMSA-N
31705
+ rxn:3:6448:42680:100874,C=CCCCn1cc(-c2cn(CC#Cc3ccc(C(=O)NCC4(OC)CS(=O)(=O)C4)nc3)nn2)cn1,JZDRJCRJRYLXHH-UHFFFAOYSA-N
31706
+ rxn:3:6449:60054:100874,C=CCCn1cc(-c2cn(CC34CC(C(=O)NCC5(OC)CS(=O)(=O)C5)(C3)C4)nn2)cn1,QTEUOTXOOXXWRL-UHFFFAOYSA-N
31707
+ rxn:3:6450:42567:107562,C=C(C)Cn1cc(-c2cn(CC#Cc3cnc(C(=O)NCC4(CS(=O)(=O)F)CCC4)nc3)nn2)cn1,GRNHRWNKNPWEQH-UHFFFAOYSA-N
31708
+ rxn:3:6450:42680:109946,C=C(C)Cn1cc(-c2cn(CC#Cc3ccc(C(=O)NCC4(OC)CCS(=O)(=O)C4)nc3)nn2)cn1,AFZMGUGQAKWOEG-UHFFFAOYSA-N
31709
+ rxn:3:6450:42680:86265,C=C(C)Cn1cc(-c2cn(CC#Cc3ccc(C(=O)NCC4(OC)CCCS(=O)(=O)C4)nc3)nn2)cn1,BGQUKLMIXOISFO-UHFFFAOYSA-N
31710
+ rxn:3:6450:42987:107562,C=C(C)Cn1cc(-c2cn(CC#Cc3cnn([C@@H](C)C(=O)NCC4(CS(=O)(=O)F)CCC4)c3)nn2)cn1,MNFUMMRCNBZSMY-IBGZPJMESA-N
31711
+ rxn:3:6629:43417:99561,CCOC1(CNC(=O)C2CC=CC(n3cc(Cn4ccn5nc(-c6cnccn6)cc45)nn3)C2)CS(=O)(=O)C1,AJFNXFRIXPFRDG-UHFFFAOYSA-N
31712
+ rxn:3:6638:60582:100874,C=CC[C@H](C(=O)NCC1(OC)CS(=O)(=O)C1)n1cc(Cn2ccn3nc(C4CCC4)cc23)nn1,IWXPNWCSQPZGNJ-LJQANCHMSA-N
31713
+ rxn:3:8:49499:85571,CCc1cc(OS(=O)(=O)F)ccc1NC(=O)[C@H]1C[C@H](Cn2cc(-c3ccc(N4CCCC4)nn3)nn2)C1,LDDXHYPDJLYRMZ-SAABIXHNSA-N
31714
+ rxn:3:8607:44516:124826,CN(C)C(c1cn(CCC#Cc2cccc(C(=O)NC3CC(C)(F)C3)n2)nn1)C1CC1,IKRMIDBGXBGTHH-UHFFFAOYSA-N
31715
+ rxn:3:8615:40919:127434,CCC(c1cn(CC=Cc2cc(C(=O)NCC3(OC)COC3)c(F)cn2)nn1)N(C)C,ZRUVLNMOXQWJQU-UHFFFAOYSA-N
31716
+ rxn:3:8620:48005:84903,CCCOc1c(C)cc(NC(=O)c2sccc2-n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cc1C,JJEDWCBANSXPGR-UHFFFAOYSA-N