Hugging Face's logo

Datasets:
Metanova
/
Submission-Archive

Modalities:
Text
Formats:
csv
Size:
1M - 10M
Libraries:
Datasets
Dask
Polars
Dataset card Data Studio Files
xet
Community
1
urdof7 commited on
Commit
2961ba1
·
verified ·
1 Parent(s): 5da2edd

Added 202 molecules from epoch 17573 for Q92769

Browse files
Files changed (1) hide show
  1. Q92769_molecules.csv +202 -0
Q92769_molecules.csv CHANGED
@@ -30528,3 +30528,205 @@ rxn:3:9:40920:99561,CCOC1(CNC(=O)c2ccnc(C=CCn3cc(-c4ccc(N5CCCCC5)nn4)nn3)c2F)CS(
30528
  rxn:3:9:51071:83551,CSc1ncc(C2C(Cn3cc(-c4ccc(N5CCCCC5)nn4)nn3)C2(F)F)c(C(=O)NOS(=O)(=O)c2ccc(C)cc2)n1,JJLOLSXWDBKNPO-UHFFFAOYSA-N
30529
  rxn:3:9:51071:83860,CSc1ncc(C2C(Cn3cc(-c4ccc(N5CCCCC5)nn4)nn3)C2(F)F)c(C(=O)Nc2cccc(OS(=O)(=O)F)c2)n1,FRFCHHNWQVEGDH-UHFFFAOYSA-N
30530
  rxn:3:9:56520:158384,CSc1ncc(C2CC2Cn2cc(-c3ccc(N4CCCCC4)nn3)nn2)c(C(=O)Nc2ccc3cc(OS(=O)(=O)F)ccc3c2)n1,ZAFWTMVJPVQAEG-UHFFFAOYSA-N
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
30528
  rxn:3:9:51071:83551,CSc1ncc(C2C(Cn3cc(-c4ccc(N5CCCCC5)nn4)nn3)C2(F)F)c(C(=O)NOS(=O)(=O)c2ccc(C)cc2)n1,JJLOLSXWDBKNPO-UHFFFAOYSA-N
30529
  rxn:3:9:51071:83860,CSc1ncc(C2C(Cn3cc(-c4ccc(N5CCCCC5)nn4)nn3)C2(F)F)c(C(=O)Nc2cccc(OS(=O)(=O)F)c2)n1,FRFCHHNWQVEGDH-UHFFFAOYSA-N
30530
  rxn:3:9:56520:158384,CSc1ncc(C2CC2Cn2cc(-c3ccc(N4CCCCC4)nn3)nn2)c(C(=O)Nc2ccc3cc(OS(=O)(=O)F)ccc3c2)n1,ZAFWTMVJPVQAEG-UHFFFAOYSA-N
30531
+ rxn:3:1022:50430:87759,CCN(C)CCc1cn(CC2C(c3cncc(C(=O)NC4(OC)CC4)c3)C2(F)F)nn1,PLJKQBZSLPLKJT-UHFFFAOYSA-N
30532
+ rxn:3:1156:40919:103121,CCn1ccnc1-c1cn(CC=Cc2cc(C(=O)N[C@H](c3cc(OC)c4c(c3)OCO4)C3CCCC3)c(F)cn2)nn1,SWZRCJWVZYQAIQ-MHZLTWQESA-N
30533
+ rxn:3:11707:60078:140178,C=CCn1cc(-c2cn(CCn3ccn4nc(C(=O)NCC5(C6CCS(=O)(=O)C6)CCC5)cc34)nn2)cn1,CLNSTUPIXAXSMH-UHFFFAOYSA-N
30534
+ rxn:3:15369:59842:100874,COC1(CNC(=O)[C@H]2CC=C[C@H](n3cc(-c4ccc(-n5nccc5CN(C)C)cc4)nn3)C2)CS(=O)(=O)C1,DBJJHMFEQXEMNI-UNMCSNQZSA-N
30535
+ rxn:3:16782:40003:77856,Cc1c(-c2cn(CC=Cc3ccc(C(=O)N[C@H]4CCCC(F)(F)C4)s3)nn2)cnn1CCN(C)C,JTCRBMPWVCVUDR-SFHVURJKSA-N
30536
+ rxn:3:16782:45560:90714,Cc1c(-c2cn(CCC=Cc3sccc3C(=O)N[C@H]3CCC(F)(F)C3)nn2)cnn1CCN(C)C,YGZLLJSSQOYMHK-SFHVURJKSA-N
30537
+ rxn:3:16806:45142:77856,CCc1c(-c2cn(-c3ccc(OCC(=O)N[C@H]4CCCC(F)(F)C4)cc3)nn2)cnn1CCN(C)C,AUAYINSXDJFWHP-SFHVURJKSA-N
30538
+ rxn:3:16806:45142:94773,CCc1c(-c2cn(-c3ccc(OCC(=O)N[C@H]4C[C@@]5(CCC5(F)F)C4)cc3)nn2)cnn1CCN(C)C,NZGMAKUOFCSMOT-YGFACIEFSA-N
30539
+ rxn:3:16806:45154:94773,CCc1c(-c2cn(-c3ccc(CC(=O)N[C@H]4C[C@@]5(CCC5(F)F)C4)cc3)nn2)cnn1CCN(C)C,KDDZSKVHPBVPLL-FEHRVWHQSA-N
30540
+ rxn:3:16851:62154:112853,CCC(CC)n1ncc(-c2cn([C@@H](C)C(=O)NC(C)C34CC(F)(C3)C4)nn2)c1C1CC1,BTPJUXPFUAENCM-QSPUSDCTSA-N
30541
+ rxn:3:17589:43044:69859,CC(C)c1cc(-c2cn(CC#Cc3nccc(C(=O)N[C@H]4CC[Se]C4)c3F)nn2)nn1CCN(C)C,QJCGEKJMTCSHMB-SFHVURJKSA-N
30542
+ rxn:3:17589:50803:130458,CC(C)c1cc(-c2cn(-c3ccc(C(=O)NC4CC(F)(F)C45CCC5)cc3)nn2)nn1CCN(C)C,SNNJVZSWGANCED-UHFFFAOYSA-N
30543
+ rxn:3:17885:59842:138726,Cc1cc(-n2nccc2-c2cn([C@H]3C=CC[C@H](C(=O)Nc4cccc(S(=O)(=O)OC5CCCC5)c4)C3)nn2)ncc1F,AKHDRAOQHDFOTC-UNMCSNQZSA-N
30544
+ rxn:3:17887:61523:139274,CCCc1ccnc(-n2nccc2-c2cn(C3(C(=O)N[C@@H]4CC[C@H](CS(=O)(=O)F)C4)CCC3)nn2)c1,KAYPOKWQFMUCGV-RBUKOAKNSA-N
30545
+ rxn:3:17892:43417:79618,Cc1cnc(-n2nccc2-c2cn(C3C=CCC(C(=O)NCc4ccc5c(c4)CCCS5(=O)=O)C3)nn2)cc1C1CC1,BOJOVIXAMAELGI-UHFFFAOYSA-N
30546
+ rxn:3:17897:43417:110285,CC(C)c1cccc(-n2nccc2-c2cn(C3C=CCC(C(=O)NCC4CCCCS4(=O)=O)C3)nn2)n1,PEOYMKNQTYMLOP-UHFFFAOYSA-N
30547
+ rxn:3:17897:59958:138726,CC(C)c1cccc(-n2nccc2-c2cn([C@@H]3CCC[C@@H](C(=O)Nc4cccc(S(=O)(=O)OC5CCCC5)c4)C3)nn2)n1,KEZQFWFGYDPZQQ-ISKFKSNPSA-N
30548
+ rxn:3:17900:59852:118204,Cc1ccc(-n2nccc2-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)Nc5cccc(S(=O)(=O)F)c5)C4)C3)nn2)nc1,GEYDNWCPWHYBJT-XFOQRXRMSA-N
30549
+ rxn:3:17901:45123:113048,Cc1ccnc(-n2cc(-c3cn(-c4ccc(OC(C)C(=O)NCC5CCOC56CCS(=O)(=O)CC6)cc4)nn3)cn2)c1,LAFYJZHFHDYACE-UHFFFAOYSA-N
30550
+ rxn:3:18634:44003:108283,CCc1nn(Cc2cn(CCC#Cc3sccc3C(=O)NC3(C(C)(F)F)CCC3)nn2)cc1C#N,PPPPJOIQSMKQJT-UHFFFAOYSA-N
30551
+ rxn:3:18816:59842:151955,CC(C1CCSCC1)n1nccc1-c1cn([C@H]2C=CC[C@H](C(=O)Nc3ccc4ccc(OS(=O)(=O)F)cc4c3)C2)nn1,ZWSMCPCFYKLZPD-ZJSQPSORSA-N
30552
+ rxn:3:18816:59842:158384,CC(C1CCSCC1)n1nccc1-c1cn([C@H]2C=CC[C@H](C(=O)Nc3ccc4cc(OS(=O)(=O)F)ccc4c3)C2)nn1,IBDADBYEMOWTEC-DTFKUICFSA-N
30553
+ rxn:3:1911:42129:83031,C=CCN(C)Cc1cn(CC#Cc2ccc(C(=O)NC3C(F)(F)C34CCC4)s2)nn1,KYVSMUVKRWRKSH-UHFFFAOYSA-N
30554
+ rxn:3:1911:42684:83031,C=CCN(C)Cc1cn(CC#Cc2cccc(C(=O)NC3C(F)(F)C34CCC4)n2)nn1,GPWGRBUJFQBJEP-UHFFFAOYSA-N
30555
+ rxn:3:1911:42685:83031,C=CCN(C)Cc1cn(CC#Cc2ccc(C(=O)NC3C(F)(F)C34CCC4)cn2)nn1,WDIHHSCKEZPLFJ-UHFFFAOYSA-N
30556
+ rxn:3:22999:44002:96700,C[N+](C)(C)Cc1cn(CCC#Cc2ccc(C(=O)NC3CC4(C3)CC(F)(F)C4)s2)nn1,FOUYEJQAXOZULF-UHFFFAOYSA-O
30557
+ rxn:3:22999:44824:96700,C[N+](C)(C)Cc1cn(CCC#Cc2nccc(C(=O)NC3CC4(C3)CC(F)(F)C4)c2F)nn1,HWDWEWULQPUHPP-UHFFFAOYSA-O
30558
+ rxn:3:23173:49156:86268,COCC(C(=O)N[C@@H](c1ccc2c(c1)OCO2)c1cccs1)n1cc(C2CCN(CCF)CC2)nn1,CWHOROVUYRGAFR-JWIMYKKASA-N
30559
+ rxn:3:23348:46343:99021,CCC(C)c1cn(CCC=Cc2nccc(C(=O)NC[C@@H]3CC(OC)CO3)c2F)nn1,FAPQDVGUCVUICJ-CGZBRXJRSA-N
30560
+ rxn:3:23829:40863:130089,C[C@@H](C(=O)NCCS(=O)(=O)[O-])n1cc(C=CCn2cc(C3(n4ccnc4)CCSCC3)nn2)cn1,JDFLSFDQWRYEDJ-KRWDZBQOSA-M
30561
+ rxn:3:28122:42130:120368,CN(C)C1CCn2c(-c3cn(CC#Cc4sccc4C(=O)NOCC4CC(F)(F)C4)nn3)ccc21,DETGVFXICAUGHM-UHFFFAOYSA-N
30562
+ rxn:3:28122:45560:120368,CN(C)C1CCn2c(-c3cn(CCC=Cc4sccc4C(=O)NOCC4CC(F)(F)C4)nn3)ccc21,QLZNCHCAFMUGLU-UHFFFAOYSA-N
30563
+ rxn:3:28122:46342:102708,CS[C@H]1C[C@H](NC(=O)c2cc(C=CCCn3cc(-c4ccc5n4CCC5N(C)C)nn3)ncc2F)C1,OCZNJDCSLWWEBB-MEQCVUQCSA-N
30564
+ rxn:3:28122:46342:134260,CS[C@H]1C[C@@H](NC(=O)c2cc(C=CCCn3cc(-c4ccc5n4CCC5N(C)C)nn3)ncc2F)C1,OCZNJDCSLWWEBB-QRQCMCJISA-N
30565
+ rxn:3:28705:54935:66355,O=C(NC1CCC2(CC1)CS(=O)(=O)C2)C1CC1c1ccccc1-n1cc(-c2cccnc2N2CCC2)nn1,USSTXONULAYZEH-UHFFFAOYSA-N
30566
+ rxn:3:28708:59852:116323,O=C(Nc1ccc(S(=O)(=O)[O-])cc1)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4cccnc4-n4ccnc4)nn3)C2)CCO1,VAJMSHWHPPNKRP-DUAOYYFSSA-M
30567
+ rxn:3:28708:59852:146278,O=C(Nc1ccc2cc(S(=O)(=O)[O-])ccc2c1)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4cccnc4-n4ccnc4)nn3)C2)CCO1,OEZQKQQXGRNIIS-WXRWGJROSA-M
30568
+ rxn:3:28708:59852:168103,O=C(Nc1ccc2ccc(S(=O)(=O)[O-])cc2c1)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4cccnc4-n4ccnc4)nn3)C2)CCO1,OOFAOSPWLMTOEE-LKXBVVHWSA-M
30569
+ rxn:3:28708:60580:113048,C=CC[C@@H](C(=O)NCC1CCOC12CCS(=O)(=O)CC2)n1cc(-c2cccnc2-n2ccnc2)nn1,XFTYIJFQANPXJM-ZYZRXSCRSA-N
30570
+ rxn:3:28708:60582:113048,C=CC[C@H](C(=O)NCC1CCOC12CCS(=O)(=O)CC2)n1cc(-c2cccnc2-n2ccnc2)nn1,XFTYIJFQANPXJM-BDPMCISCSA-N
30571
+ rxn:3:31769:42684:92433,C[Si](C)(C)CCONC(=O)c1cccc(C#CCn2cc(C3=CCC(F)(F)CC3)nn2)n1,DVOJNWJCOZWTIX-UHFFFAOYSA-N
30572
+ rxn:3:31769:43074:92433,C[Si](C)(C)CCONC(=O)Cc1ccc(C#CCn2cc(C3=CCC(F)(F)CC3)nn2)cn1,QHPOUQBDISBDHQ-UHFFFAOYSA-N
30573
+ rxn:3:31790:60580:113048,C=CC[C@@H](C(=O)NCC1CCOC12CCS(=O)(=O)CC2)n1cc(-c2cccn3cnnc23)nn1,DFEYUTIRSYHONO-CVMIBEPCSA-N
30574
+ rxn:3:32592:56520:82060,CSc1ncc(C2CC2Cn2cc(-c3ccnc(N(C)C)c3)nn2)c(C(=O)NOC2CCCC(F)(F)CC2)n1,MPADMTJFGBTFSS-UHFFFAOYSA-N
30575
+ rxn:3:37392:59842:71118,Cn1nccc1-c1cc(-c2cn([C@H]3C=CC[C@H](C(=O)NCC4(S(C)(=O)=O)CCOCC4)C3)nn2)ccn1,NCEBPQOIGNKZPV-PMACEKPBSA-N
30576
+ rxn:3:37392:62466:163127,Cn1nccc1-c1cc(-c2cn(C3CCC(C(=O)NC4CC5(CCC5)S(=O)(=O)c5ccccc54)C4CCC43)nn2)ccn1,GHMBLEBFOQRYQA-UHFFFAOYSA-N
30577
+ rxn:3:37715:56520:83031,CSc1ncc(C2CC2Cn2cc(-c3cccc(N(C)C)n3)nn2)c(C(=O)NC2C(F)(F)C23CCC3)n1,RXLCZILRMJOKSO-UHFFFAOYSA-N
30578
+ rxn:3:37719:60580:113048,C=CC[C@@H](C(=O)NCC1CCOC12CCS(=O)(=O)CC2)n1cc(-c2ccc3cccnc3n2)nn1,UQCDGKVVOSGFHI-ZYZRXSCRSA-N
30579
+ rxn:3:37719:60582:113048,C=CC[C@H](C(=O)NCC1CCOC12CCS(=O)(=O)CC2)n1cc(-c2ccc3cccnc3n2)nn1,UQCDGKVVOSGFHI-BDPMCISCSA-N
30580
+ rxn:3:37853:43242:82060,CSc1ncc(C#CCn2cc(-c3ccc(N(C)C)s3)nn2)c(C(=O)NOC2CCCC(F)(F)CC2)n1,QMRBEZDXXISVDL-UHFFFAOYSA-N
30581
+ rxn:3:37853:56520:82060,CSc1ncc(C2CC2Cn2cc(-c3ccc(N(C)C)s3)nn2)c(C(=O)NOC2CCCC(F)(F)CC2)n1,ZZLPYWYGLMOMFF-UHFFFAOYSA-N
30582
+ rxn:3:37896:41118:106399,CSc1ncc(C=CCn2cc(-c3ccc(N(C)C)cn3)nn2)c(C(=O)NOC2CCCCC(F)(F)C2)n1,CIRJHTIUSIJLGE-UHFFFAOYSA-N
30583
+ rxn:3:37896:41118:82060,CSc1ncc(C=CCn2cc(-c3ccc(N(C)C)cn3)nn2)c(C(=O)NOC2CCCC(F)(F)CC2)n1,SSQWHBUQWQXSSL-UHFFFAOYSA-N
30584
+ rxn:3:38287:59852:89218,CC1(CNC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(-c5nccn6cncc56)nn4)C3)CCO2)CCS(=O)(=O)C1,USPRUBDRRXZGPF-LFMAUMDWSA-N
30585
+ rxn:3:39288:42129:96700,CCN(C)Cc1cn(CC#Cc2ccc(C(=O)NC3CC4(C3)CC(F)(F)C4)s2)nn1,NCRHMQAXEHKHBZ-UHFFFAOYSA-N
30586
+ rxn:3:39288:42419:96700,CCN(C)Cc1cn(CC#Cc2csc(CC(=O)NC3CC4(C3)CC(F)(F)C4)c2)nn1,RTSVRWAZPOQROK-UHFFFAOYSA-N
30587
+ rxn:3:40002:16782:67806,Cc1c(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3CCCC(F)(F)C3)nn2)cnn1CCN(C)C,QOZBHAZVLGTXAU-LJQANCHMSA-N
30588
+ rxn:3:40003:16782:77856,Cc1c(-c2cn(CC=Cc3ccc(C(=O)N[C@H]4CCCC(F)(F)C4)s3)nn2)cnn1CCN(C)C,JTCRBMPWVCVUDR-SFHVURJKSA-N
30589
+ rxn:3:40003:18745:66280,CCc1nn(CC2CC2(F)F)cc1-c1cn(CC=Cc2ccc(C(=O)NC3CC(OC)C34CCC4)s2)nn1,QOWLOFINEGCLHO-UHFFFAOYSA-N
30590
+ rxn:3:40007:16782:67806,Cc1c(-c2cn(CC=Cc3cscc3C(=O)N[C@@H]3CCCC(F)(F)C3)nn2)cnn1CCN(C)C,KHVBGIXYJVMMHH-LJQANCHMSA-N
30591
+ rxn:3:40555:16782:67806,Cc1c(-c2cn(CC=Cc3ccc(C(=O)N[C@@H]4CCCC(F)(F)C4)nc3)nn2)cnn1CCN(C)C,KIMKXUNKIUBDLO-HXUWFJFHSA-N
30592
+ rxn:3:40558:8620:66805,C[C@@H](NC(=O)c1ccnc(C=CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1)C1CCCOC1,ZTTBTLOWEIRCLC-YMBRHYMPSA-N
30593
+ rxn:3:40562:16782:67806,Cc1c(-c2cn(CC=Cc3ccnc(C(=O)N[C@@H]4CCCC(F)(F)C4)c3)nn2)cnn1CCN(C)C,FWJRWOCOYSZPMM-HXUWFJFHSA-N
30594
+ rxn:3:40563:17876:120574,O=C(NC12CCCC1CS(=O)(=O)C2)c1ccncc1C=CCn1cc(-c2nccn2C2CCCC2)nn1,KQWYUJWLRHXRTI-UHFFFAOYSA-N
30595
+ rxn:3:40920:16782:66635,Cc1c(-c2cn(CC=Cc3nccc(C(=O)NCC4(F)CCSC4)c3F)nn2)cnn1CCN(C)C,FNTYVJDKJANROI-UHFFFAOYSA-N
30596
+ rxn:3:41106:5:83031,CCN(CC)c1ccc(-c2cn(CC=Cc3cc(OC)cc(C(=O)NC4C(F)(F)C45CCC5)c3)nn2)nn1,QPRZXPPGNHHTMQ-UHFFFAOYSA-N
30597
+ rxn:3:41107:5:83031,CCN(CC)c1ccc(-c2cn(CC=Cc3ccc(C(=O)NC4C(F)(F)C45CCC5)c(OC)c3)nn2)nn1,SBJGDOHLIVUNDI-UHFFFAOYSA-N
30598
+ rxn:3:41107:9:86559,COc1cc(C=CCn2cc(-c3ccc(N4CCCCC4)nn3)nn2)ccc1C(=O)NC1C(F)(F)C12CC2,MTKJRDNAMHBXPS-UHFFFAOYSA-N
30599
+ rxn:3:41110:5:83031,CCN(CC)c1ccc(-c2cn(CC=Cc3ccc(OC)cc3C(=O)NC3C(F)(F)C34CCC4)nn2)nn1,MYAPYLNQSGMCKF-UHFFFAOYSA-N
30600
+ rxn:3:42130:16782:67806,Cc1c(-c2cn(CC#Cc3sccc3C(=O)N[C@@H]3CCCC(F)(F)C3)nn2)cnn1CCN(C)C,BDKONBSMQJANLY-GOSISDBHSA-N
30601
+ rxn:3:42132:16782:67806,Cc1c(-c2cn(CC#Cc3cscc3C(=O)N[C@@H]3CCCC(F)(F)C3)nn2)cnn1CCN(C)C,YHMRLBZJIQOGHR-LJQANCHMSA-N
30602
+ rxn:3:42567:8620:66277,CCC(C)C(C)NC(=O)c1ncc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1,BFMNWSVNBGLHCL-UHFFFAOYSA-N
30603
+ rxn:3:42679:16782:67806,Cc1c(-c2cn(CC#Cc3cncc(C(=O)N[C@@H]4CCCC(F)(F)C4)c3)nn2)cnn1CCN(C)C,SAZGCXZTNSYLCD-OAQYLSRUSA-N
30604
+ rxn:3:42681:16782:67806,Cc1c(-c2cn(CC#Cc3cccnc3C(=O)N[C@@H]3CCCC(F)(F)C3)nn2)cnn1CCN(C)C,IAWPQVQBMMQDCM-HXUWFJFHSA-N
30605
+ rxn:3:42686:16782:67806,Cc1c(-c2cn(CC#Cc3ncccc3C(=O)N[C@@H]3CCCC(F)(F)C3)nn2)cnn1CCN(C)C,YSQPAGQMXJDXTG-LJQANCHMSA-N
30606
+ rxn:3:42689:16782:67806,Cc1c(-c2cn(CC#Cc3cnccc3C(=O)N[C@@H]3CCCC(F)(F)C3)nn2)cnn1CCN(C)C,GMTDZEBGFOJVOU-HXUWFJFHSA-N
30607
+ rxn:3:43242:6402:68265,CSc1ncc(C#CCn2cc(-c3cnc(N4CCCCCC4)nc3)nn2)c(C(=O)NCC2(F)CCS(=O)(=O)C2)n1,YHVUVXOIHDSRFZ-UHFFFAOYSA-N
30608
+ rxn:3:44286:16782:67806,Cc1c(-c2cn(CCC#Cc3ccc(C(=O)N[C@@H]4CCCC(F)(F)C4)cc3)nn2)cnn1CCN(C)C,LYHHUSHFHHBMNH-HSZRJFAPSA-N
30609
+ rxn:3:44515:16782:67806,Cc1c(-c2cn(CCC#Cc3cc(C(=O)N[C@@H]4CCCC(F)(F)C4)ccn3)nn2)cnn1CCN(C)C,RQZQFYYOWOBJOH-JOCHJYFZSA-N
30610
+ rxn:3:44517:16782:67806,Cc1c(-c2cn(CCC#Cc3ccc(C(=O)N[C@@H]4CCCC(F)(F)C4)cn3)nn2)cnn1CCN(C)C,TZOAKMVXJMQACK-JOCHJYFZSA-N
30611
+ rxn:3:44518:16782:67806,Cc1c(-c2cn(CCC#Cc3ncccc3C(=O)N[C@@H]3CCCC(F)(F)C3)nn2)cnn1CCN(C)C,YICABAGIIVWMSX-HXUWFJFHSA-N
30612
+ rxn:3:4:47746:124091,CN(C)c1ccc(-c2cn(-c3c(F)cc4c(=O)c(C(=O)N[C@H]5CCCC(C)(C)C5)cn(C5CC5)c4c3F)nn2)nn1,UXUITCIZLPZRJK-INIZCTEOSA-N
30613
+ rxn:3:45557:16782:67806,Cc1c(-c2cn(CCC=Cc3ccsc3C(=O)N[C@@H]3CCCC(F)(F)C3)nn2)cnn1CCN(C)C,RCRXFFGIKQALFQ-HXUWFJFHSA-N
30614
+ rxn:3:45558:16782:67806,Cc1c(-c2cn(CCC=Cc3ccc(C(=O)N[C@@H]4CCCC(F)(F)C4)s3)nn2)cnn1CCN(C)C,YCSFXSKJVLIQLH-LJQANCHMSA-N
30615
+ rxn:3:45560:16782:66152,Cc1c(-c2cn(CCC=Cc3sccc3C(=O)NC3CCC(F)(F)C3)nn2)cnn1CCN(C)C,YGZLLJSSQOYMHK-UHFFFAOYSA-N
30616
+ rxn:3:45560:16782:67806,Cc1c(-c2cn(CCC=Cc3sccc3C(=O)N[C@@H]3CCCC(F)(F)C3)nn2)cnn1CCN(C)C,WRLWYMSYPREPRQ-LJQANCHMSA-N
30617
+ rxn:3:45562:16782:67806,Cc1c(-c2cn(CCC=Cc3cscc3C(=O)N[C@@H]3CCCC(F)(F)C3)nn2)cnn1CCN(C)C,VATXVDOMBXPFGQ-HXUWFJFHSA-N
30618
+ rxn:3:46054:16782:67806,Cc1c(-c2cn(CCC=Cc3ccc(C(=O)N[C@@H]4CCCC(F)(F)C4)nc3)nn2)cnn1CCN(C)C,XFGWANLFXQUPRN-OAQYLSRUSA-N
30619
+ rxn:3:46055:16782:67806,Cc1c(-c2cn(CCC=Cc3cccnc3C(=O)N[C@@H]3CCCC(F)(F)C3)nn2)cnn1CCN(C)C,CGRUPSPYJGPZSX-OAQYLSRUSA-N
30620
+ rxn:3:46056:8620:69083,CC(NC(=O)c1ccnc(C=CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1)C1COC1,KZFAJICQGRLNEJ-UHFFFAOYSA-N
30621
+ rxn:3:46058:16782:66152,Cc1c(-c2cn(CCC=Cc3ccc(C(=O)NC4CCC(F)(F)C4)cn3)nn2)cnn1CCN(C)C,BYBWQTLOPKNQOR-UHFFFAOYSA-N
30622
+ rxn:3:46059:16782:67806,Cc1c(-c2cn(CCC=Cc3ncccc3C(=O)N[C@@H]3CCCC(F)(F)C3)nn2)cnn1CCN(C)C,MYNLBVMDAHTFTB-HXUWFJFHSA-N
30623
+ rxn:3:46061:16782:67806,Cc1c(-c2cn(CCC=Cc3cnccc3C(=O)N[C@@H]3CCCC(F)(F)C3)nn2)cnn1CCN(C)C,WNSFXGBMPIBIGT-OAQYLSRUSA-N
30624
+ rxn:3:46342:16782:67806,Cc1c(-c2cn(CCC=Cc3cc(C(=O)N[C@@H]4CCCC(F)(F)C4)c(F)cn3)nn2)cnn1CCN(C)C,HWGOUSYMZWZZOL-HXUWFJFHSA-N
30625
+ rxn:3:46343:16782:67806,Cc1c(-c2cn(CCC=Cc3nccc(C(=O)N[C@@H]4CCCC(F)(F)C4)c3F)nn2)cnn1CCN(C)C,QPALRLYNNYTIJS-LJQANCHMSA-N
30626
+ rxn:3:46431:6402:67082,CO[C@H]1CCC[C@@H]1NC(=O)c1c(F)ccc(C=CCCn2cc(-c3cnc(N4CCCCCC4)nc3)nn2)c1F,NZSOIDXOASCGRZ-ZCYQVOJMSA-N
30627
+ rxn:3:49937:16782:66564,Cc1c(-c2cn(CC3C(c4cn[nH]c4C(=O)NCC4CCC5(CCCC5)C4)C3(F)F)nn2)cnn1CCN(C)C,KQVYIVCZVDRQNJ-UHFFFAOYSA-N
30628
+ rxn:3:50150:6404:67869,CN1CCCN(c2ncc(-c3cn(CC4C(c5csc(CC(=O)NC6COC7(COC7)C6)c5)C4(F)F)nn3)cn2)CC1,KDKSVGBDMFUIAR-UHFFFAOYSA-N
30629
+ rxn:3:50437:16782:66066,Cc1c(-c2cn(CC3C(c4ncccc4C(=O)N[C@@H]4CC45CCCC5)C3(F)F)nn2)cnn1CCN(C)C,YKYOPCPLZZEDJH-GTMAMOSYSA-N
30630
+ rxn:3:50440:16782:66066,Cc1c(-c2cn(CC3C(c4cnccc4C(=O)N[C@@H]4CC45CCCC5)C3(F)F)nn2)cnn1CCN(C)C,KUBSWSAHESTHDE-SHSGKGFPSA-N
30631
+ rxn:3:50788:5864:66066,C[C@@H](C(=O)N[C@@H]1CC12CCCC2)n1cc(C2C(Cn3cc(-c4ccc5nccc(N(C)C)c5c4)nn3)C2(F)F)cn1,ARQJBRFKBBZJLT-GKUYWWARSA-N
30632
+ rxn:3:50788:5864:67866,C[C@@H](C(=O)N[C@@H]1CC12CCCCC2)n1cc(C2C(Cn3cc(-c4ccc5nccc(N(C)C)c5c4)nn3)C2(F)F)cn1,NQNQCSJVGNURCJ-HOIGITKYSA-N
30633
+ rxn:3:51307:28143:69959,CN(C)[C@H]1CC[C@@H](c2cn(CC3C(c4ccc5[nH]nc(C(=O)N[C@H]6CC[C@]7(CCO7)CC6)c5c4)C3(F)F)nn2)CC1,DYIYBHLTCQWSAD-YUDGCWQUSA-N
30634
+ rxn:3:51873:16782:67806,Cc1c(-c2cn(CCC3CC3c3sccc3C(=O)N[C@@H]3CCCC(F)(F)C3)nn2)cnn1CCN(C)C,DNSXPUDPPXWDHC-OBXNSHGQSA-N
30635
+ rxn:3:52483:16782:67806,Cc1c(-c2cn(CCC3CC3c3cncc(C(=O)N[C@@H]4CCCC(F)(F)C4)c3)nn2)cnn1CCN(C)C,VPXZXJPUMJGJCS-RUDSSYLZSA-N
30636
+ rxn:3:52488:16782:67806,Cc1c(-c2cn(CCC3CC3c3cccc(C(=O)N[C@@H]4CCCC(F)(F)C4)n3)nn2)cnn1CCN(C)C,UOTRRIYBTYGTMR-NYLDSWQDSA-N
30637
+ rxn:3:52489:16782:67806,Cc1c(-c2cn(CCC3CC3c3ccc(C(=O)N[C@@H]4CCCC(F)(F)C4)cn3)nn2)cnn1CCN(C)C,PTBQRVFMPONLNF-NJEKYYFSSA-N
30638
+ rxn:3:52490:16782:67806,Cc1c(-c2cn(CCC3CC3c3ncccc3C(=O)N[C@@H]3CCCC(F)(F)C3)nn2)cnn1CCN(C)C,WBBLBSVIJCVHCX-SNCIUUNGSA-N
30639
+ rxn:3:53633:18701:69969,CCn1cc(-c2cn(CCC3C(c4sccc4C(=O)N[C@H]4CC45CC5)C3(F)F)nn2)c(C2CC2)n1,HIJBWLPLZXGBDS-SYYJFZTOSA-N
30640
+ rxn:3:53780:16782:67806,Cc1c(-c2cn(CCOc3cccnc3C(=O)N[C@@H]3CCCC(F)(F)C3)nn2)cnn1CCN(C)C,LSUCWOLCXJFRNB-GOSISDBHSA-N
30641
+ rxn:3:54100:8634:67709,CN(C)C1(c2cn(CCC3C(c4cnc(C(=O)NC5CSc6ccccc65)nc4)C3(F)F)nn2)CCC1,HXNDFZHVWFBIAE-UHFFFAOYSA-N
30642
+ rxn:3:5474:47746:100826,CN(C)c1ncc(-c2cn(-c3c(F)cc4c(=O)c(C(=O)NC5(C(C)(C)F)COC5)cn(C5CC5)c4c3F)nn2)cn1,QSFNWIRQFAGSHK-UHFFFAOYSA-N
30643
+ rxn:3:55245:16782:66152,Cc1c(-c2cn(CC3CC3c3ccc(C(=O)NC4CCC(F)(F)C4)s3)nn2)cnn1CCN(C)C,BVDYFNBLNGPMGN-UHFFFAOYSA-N
30644
+ rxn:3:55245:16782:67806,Cc1c(-c2cn(CC3CC3c3ccc(C(=O)N[C@@H]4CCCC(F)(F)C4)s3)nn2)cnn1CCN(C)C,BLCBTVLPOZFYOG-JLAWEPINSA-N
30645
+ rxn:3:55246:16782:67806,Cc1c(-c2cn(CC3CC3c3sccc3C(=O)N[C@@H]3CCCC(F)(F)C3)nn2)cnn1CCN(C)C,UFTUMOJSSHNXIZ-QPIRBTGLSA-N
30646
+ rxn:3:55877:16782:67806,Cc1c(-c2cn(CC3CC3c3cncc(C(=O)N[C@@H]4CCCC(F)(F)C4)c3)nn2)cnn1CCN(C)C,RWDKRRWLRHSQNV-ATKRNPRHSA-N
30647
+ rxn:3:55879:17887:69013,CCCc1ccnc(-n2nccc2-c2cn(CC3CC3c3cccnc3C(=O)NC3(C4CCS(=O)(=O)C4)CCCCC3)nn2)c1,ABTDKEBQHZKGMH-UHFFFAOYSA-N
30648
+ rxn:3:55883:16782:67806,Cc1c(-c2cn(CC3CC3c3cccc(C(=O)N[C@@H]4CCCC(F)(F)C4)n3)nn2)cnn1CCN(C)C,ZFRGEYRZXLYKOV-IOJLRTSASA-N
30649
+ rxn:3:56119:18811:99021,CCC(C)n1nccc1-c1cn(CC2CC2c2ccc(C(=O)NC[C@@H]3CC(OC)CO3)c(F)c2)nn1,XHHGWWRICMNWME-UYVKJSQDSA-N
30650
+ rxn:3:56158:6402:70016,Cc1cc(C2CC2Cn2cc(-c3cnc(N4CCCCCC4)nc3)nn2)ccc1C(=O)NCCOC1CCS(=O)(=O)CC1,YNNSTFRFGDAWFT-UHFFFAOYSA-N
30651
+ rxn:3:56520:8620:128176,CSc1ncc(C2CC2Cn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c(C(=O)Nc2ccc3oc(=O)oc3c2)n1,REJMRDJVXXDQDW-UHFFFAOYSA-N
30652
+ rxn:3:56520:8620:65952,CSc1ncc(C2CC2Cn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c(C(=O)NOC2CCOC2)n1,OMXGKWUEWGQQHS-UHFFFAOYSA-N
30653
+ rxn:3:57294:16782:67806,Cc1c(-c2cn(CCCc3ccc(C(=O)N[C@@H]4CCCC(F)(F)C4)s3)nn2)cnn1CCN(C)C,SKWPYEQZSSKGMD-GOSISDBHSA-N
30654
+ rxn:3:57295:6404:65938,CN1CCCN(c2ncc(-c3cn(CCCc4sccc4C(=O)NCC4COCCS(=O)(=O)C4)nn3)cn2)CC1,ABVJDEQRJHREND-UHFFFAOYSA-N
30655
+ rxn:3:57355:16782:67806,Cc1c(-c2cn(CCCc3ccc(C(=O)N[C@@H]4CCCC(F)(F)C4)o3)nn2)cnn1CCN(C)C,UIOXDNMHZQKQHU-GOSISDBHSA-N
30656
+ rxn:3:57885:8620:69083,CC(NC(=O)c1ccnc(CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1)C1COC1,UJQPDRKJLMSZNO-UHFFFAOYSA-N
30657
+ rxn:3:57886:16782:67806,Cc1c(-c2cn(CCCc3cccc(C(=O)N[C@@H]4CCCC(F)(F)C4)n3)nn2)cnn1CCN(C)C,FVCJNRUBDRCJNZ-HXUWFJFHSA-N
30658
+ rxn:3:57887:16782:67806,Cc1c(-c2cn(CCCc3ccc(C(=O)N[C@@H]4CCCC(F)(F)C4)cn3)nn2)cnn1CCN(C)C,MSSCDDSAHVMIEY-OAQYLSRUSA-N
30659
+ rxn:3:57890:16782:67806,Cc1c(-c2cn(CCCc3cnccc3C(=O)N[C@@H]3CCCC(F)(F)C3)nn2)cnn1CCN(C)C,NKEDUSXZRVXUTK-HXUWFJFHSA-N
30660
+ rxn:3:5864:56520:82060,CSc1ncc(C2CC2Cn2cc(-c3ccc4nccc(N(C)C)c4c3)nn2)c(C(=O)NOC2CCCC(F)(F)CC2)n1,HCRMHRWYKJQHGR-UHFFFAOYSA-N
30661
+ rxn:3:5864:59446:68267,COCCC1(NC(=O)[C@H]2C[C@@H](n3cc(-c4ccc5nccc(N(C)C)c5c4)nn3)C2)CCC(F)(F)CC1,KFNUJCLYBCKSNL-BGYRXZFFSA-N
30662
+ rxn:3:5864:59446:69509,CCOC1(CNC(=O)[C@H]2C[C@@H](n3cc(-c4ccc5nccc(N(C)C)c5c4)nn3)C2)CCC(F)(F)CC1,NPBIFLKZKGXBQL-BGYRXZFFSA-N
30663
+ rxn:3:5864:59842:89752,CCCC1(NC(=O)[C@H]2CC=C[C@H](n3cc(-c4ccc5nccc(N(C)C)c5c4)nn3)C2)CCC(F)(F)CC1,ZRVCIKUTIIJWCI-VXKWHMMOSA-N
30664
+ rxn:3:5864:59957:80137,C[C@@H](CC(=O)NOCC1CC2(C1)CC(F)(F)C2)n1cc(-c2ccc3nccc(N(C)C)c3c2)nn1,IUSCQXPFPTVNQP-INIZCTEOSA-N
30665
+ rxn:3:5864:59990:89752,CCCC1(NC(=O)C[C@@H](C)n2cc(-c3ccc4nccc(N(C)C)c4c3)nn2)CCC(F)(F)CC1,NNZLSWZFBMIYII-GOSISDBHSA-N
30666
+ rxn:3:5864:60580:100705,C=CC[C@@H](C(=O)NC1(C)CC2(CC(F)(F)C2)C1)n1cc(-c2ccc3nccc(N(C)C)c3c2)nn1,YVXKVQYKOIWFDV-QFIPXVFZSA-N
30667
+ rxn:3:5864:60580:126488,C=CC[C@@H](C(=O)NC1CC2(C1)C(F)(F)C21CC1)n1cc(-c2ccc3nccc(N(C)C)c3c2)nn1,JNPKSDAMAVBEPS-ADUWNVSDSA-N
30668
+ rxn:3:5864:60582:126488,C=CC[C@H](C(=O)NC1CC2(C1)C(F)(F)C21CC1)n1cc(-c2ccc3nccc(N(C)C)c3c2)nn1,JNPKSDAMAVBEPS-ONWYWGCKSA-N
30669
+ rxn:3:5864:60582:140985,C=CC[C@H](C(=O)NCC1CC2(CCC(F)(F)CC2)CO1)n1cc(-c2ccc3nccc(N(C)C)c3c2)nn1,LOFHYUWRUPNHJD-GBAXHLBXSA-N
30670
+ rxn:3:5864:61928:100705,CC(C)[C@H](C(=O)NC1(C)CC2(CC(F)(F)C2)C1)n1cc(-c2ccc3nccc(N(C)C)c3c2)nn1,XGHFROUDBMTKLD-JOCHJYFZSA-N
30671
+ rxn:3:5968:40856:116901,CC1CCC(NC(=O)C2(n3cc(-c4ccccc4-c4cnn(C)c4)nn3)CC2)C(C2CCS(=O)(=O)C2)C1,TZFJAHJWRZPEEB-UHFFFAOYSA-N
30672
+ rxn:3:59852:1174:65938,Cc1ccc2nc(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NCC6COCCS(=O)(=O)C6)C5)C4)nn3)cn2c1,XVCRSSCURVRYDU-YCIYHOANSA-N
30673
+ rxn:3:59852:1942:70016,Cc1cn(-c2ccc(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NCCOC6CCS(=O)(=O)CC6)C5)C4)nn3)cn2)cn1,APSQRQLXTUINMR-QEHQQCFTSA-N
30674
+ rxn:3:59852:2589:66355,Cn1nc2ccccc2c1-c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NC4CCC5(CC4)CS(=O)(=O)C5)C3)C2)nn1,LRXIVTMDDJUOSX-XFOQRXRMSA-N
30675
+ rxn:3:59852:2623:65938,Cn1ccc2c(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NCC6COCCS(=O)(=O)C6)C5)C4)nn3)cccc21,PXUALVNXXJGAON-HAGIAJHRSA-N
30676
+ rxn:3:59852:2974:66355,Cn1cc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NC5CCC6(CC5)CS(=O)(=O)C6)C4)C3)nn2)c2cccnc21,DISFRKOWUJBMSM-XFOQRXRMSA-N
30677
+ rxn:3:59852:338:70016,Cc1ccnc(Cc2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCCOC5CCS(=O)(=O)CC5)C4)C3)nn2)c1,MAVMYZVYQGLIJY-KRNSLYCCSA-N
30678
+ rxn:3:59852:3914:66355,Cn1c(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NC5CCC6(CC5)CS(=O)(=O)C6)C4)C3)nn2)cc2cccnc21,AWCVGVHKVNMQCP-ZJBJZFMFSA-N
30679
+ rxn:3:59852:3914:69013,Cn1c(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NC5(C6CCS(=O)(=O)C6)CCCCC5)C4)C3)nn2)cc2cccnc21,XXLYOFZELNWCOH-OWIQFTIPSA-N
30680
+ rxn:3:59852:3937:68265,Cn1ccc2c(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NCC6(F)CCS(=O)(=O)C6)C5)C4)nn3)ccnc21,XLPJEKVXFBACBJ-MRIZOBCRSA-N
30681
+ rxn:3:59852:394:66276,Cc1cc2nccn2cc1-c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NC[C@]45C[C@H]4CS(=O)(=O)C5)C3)C2)nn1,OIWRLHMOJRAWTR-BYPUBYQFSA-N
30682
+ rxn:3:59852:442:66355,O=C(NC1CCC2(CC1)CS(=O)(=O)C2)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4ccnc5ccc(F)cc45)nn3)C2)CCO1,YGMLDZQQQMUUBT-JLGCCPRNSA-N
30683
+ rxn:3:59852:455:65938,Cc1cccc2c(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NCC6COCCS(=O)(=O)C6)C5)C4)nn3)ccnc12,IYPWRKOFKWGYCC-KWMZMRFFSA-N
30684
+ rxn:3:59852:456:66355,Cc1cc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NC5CCC6(CC5)CS(=O)(=O)C6)C4)C3)nn2)c2cccc(C)c2n1,HOZYCWDIVKGZCT-WXRWGJROSA-N
30685
+ rxn:3:59852:462:65938,CC(C)Cn1cc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCC5COCCS(=O)(=O)C5)C4)C3)nn2)cn1,KSDAUEVLJSGWJB-IXDFQOIJSA-N
30686
+ rxn:3:59852:5565:66355,Cc1ccc2nccc(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NC6CCC7(CC6)CS(=O)(=O)C7)C5)C4)nn3)c2c1,MRSVLIDNONPDEK-WDRAIGEOSA-N
30687
+ rxn:3:59852:5969:66276,Cn1cc(-c2cccc(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NC[C@]67C[C@H]6CS(=O)(=O)C7)C5)C4)nn3)c2)cn1,MYFXOQABXPOTGK-XFQOETEBSA-N
30688
+ rxn:3:59852:5970:66355,Cn1cc(-c2ccc(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NC6CCC7(CC6)CS(=O)(=O)C7)C5)C4)nn3)cc2)cn1,WLAPWDRVWFLUCU-MPXLCVCVSA-N
30689
+ rxn:3:59852:5986:66355,O=C(NC1CCC2(CC1)CS(=O)(=O)C2)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4ccc(-c5ncccn5)cc4)nn3)C2)CCO1,GPPOIKHCGRIIKG-KKNNRGCWSA-N
30690
+ rxn:3:59852:6414:66355,Cn1nccc1-c1ccc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NC5CCC6(CC5)CS(=O)(=O)C6)C4)C3)nn2)cc1,CDEWEQMFXWKEDS-SOJLDYEFSA-N
30691
+ rxn:3:59852:6436:65938,Cn1nccc1-c1csc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCC5COCCS(=O)(=O)C5)C4)C3)nn2)c1,CWFSQXFPEPMREK-DJVCCWTQSA-N
30692
+ rxn:3:59852:6872:66355,O=C(NC1CCC2(CC1)CS(=O)(=O)C2)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(Cn4ccc(-c5cnccn5)n4)nn3)C2)CCO1,YIWHKJNAXHLRAZ-OGKCQMLTSA-N
30693
+ rxn:3:59852:7001:66355,N#Cc1cccnc1-c1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NC4CCC5(CC4)CS(=O)(=O)C5)C3)C2)nn1,LBYYKWBSQIMLKZ-NKHNCIPHSA-N
30694
+ rxn:3:59852:7668:66355,Cc1nc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NC5CCC6(CC5)CS(=O)(=O)C6)C4)C3)nn2)c2ccncc2n1,QMKDXFBGEAOJCH-XFOQRXRMSA-N
30695
+ rxn:3:59852:7669:66355,Cc1cccc2sc(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NC6CCC7(CC6)CS(=O)(=O)C7)C5)C4)nn3)nc12,FQRXFTZPUFGYTF-FKHRANHKSA-N
30696
+ rxn:3:59852:7680:65938,Cc1ccc2sc(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NCC6COCCS(=O)(=O)C6)C5)C4)nn3)nc2c1C,LQSDNPMNJBCUIJ-VCUAKTQDSA-N
30697
+ rxn:3:59852:7697:66355,Cc1csc2c(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NC6CCC7(CC6)CS(=O)(=O)C7)C5)C4)nn3)ncnc12,RUWQFNXNQPESGS-CKALXEAQSA-N
30698
+ rxn:3:59852:7717:66355,Cc1nc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NC5CCC6(CC5)CS(=O)(=O)C6)C4)C3)nn2)c2sccc2n1,LQADZRGCQVHANT-MRBOTJLVSA-N
30699
+ rxn:3:59852:9956:66355,CC(C)c1csc(SCc2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NC5CCC6(CC5)CS(=O)(=O)C6)C4)C3)nn2)n1,RMGXEEORXMLDSH-IIMRKJFHSA-N
30700
+ rxn:3:5986:60580:113048,C=CC[C@@H](C(=O)NCC1CCOC12CCS(=O)(=O)CC2)n1cc(-c2ccc(-c3ncccn3)cc2)nn1,UOZWDIFAZBSLCV-YANBTOMASA-N
30701
+ rxn:3:5987:59852:89218,CC1(CNC(=O)C2CN(C(=O)[C@@H]3CC=C[C@@H](n4cc(-c5cccc(-c6ncccn6)c5)nn4)C3)CCO2)CCS(=O)(=O)C1,GLZCWZOJGYQNJM-WYKYJOTOSA-N
30702
+ rxn:3:59990:7852:66970,C[C@H](CC(=O)N[C@H](c1ccc2c(c1)OCO2)c1cccs1)n1cc(C2(N(C)C)CCN(C)CC2)nn1,HVFVPBKUMZDDBY-IQGLISFBSA-N
30703
+ rxn:3:60078:6402:66748,CC1CC2(CS1(=O)=O)SCCC2CNC(=O)c1cc2n(CCn3cc(-c4cnc(N5CCCCCC5)nc4)nn3)ccn2n1,BVWURODOXJYBQI-UHFFFAOYSA-N
30704
+ rxn:3:60078:8620:70084,CN(C)C1(c2cn(CCn3ccn4nc(C(=O)Nc5csc6c5CCCC6)cc34)nn2)CCC(F)(F)CC1,IEHXXGUXSRSNFM-UHFFFAOYSA-N
30705
+ rxn:3:6138:40919:99021,CCn1ncc(-c2cn(CC=Cc3cc(C(=O)NC[C@@H]4CC(OC)CO4)c(F)cn3)nn2)c1C(C)C,KFRYLTQEHYKYNH-OYKVQYDMSA-N
30706
+ rxn:3:62154:8620:66970,C[C@@H](C(=O)N[C@H](c1ccc2c(c1)OCO2)c1cccs1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,QFHIBFFWMMGOBR-KSFYIVLOSA-N
30707
+ rxn:3:6219:59446:108283,CN(CCC#N)c1cc(-c2cn([C@H]3C[C@@H](C(=O)NC4(C(C)(F)F)CCC4)C3)nn2)ncn1,RFCKQNNRVVBRBU-GASCZTMLSA-N
30708
+ rxn:3:62323:6638:120322,CC(Cn1cc(Cn2ccn3nc(C4CCC4)cc23)nn1)C(=O)NCC1(CS(=O)(=O)F)CC1,KSQXOOWDPWVLRE-UHFFFAOYSA-N
30709
+ rxn:3:6361:49937:79124,Cc1nnc2c(-c3cn(CC4C(c5cn[nH]c5C(=O)NCC5(S(=O)(=O)C6CCCC6)COC5)C4(F)F)nn3)nccn12,WCTFIQYYNJWPHN-UHFFFAOYSA-N
30710
+ rxn:3:6372:49937:79124,Cc1nnc2ccc(-c3cn(CC4C(c5cn[nH]c5C(=O)NCC5(S(=O)(=O)C6CCCC6)COC5)C4(F)F)nn3)nn12,BFLKONXGLGUPSB-UHFFFAOYSA-N
30711
+ rxn:3:6382:47746:105097,C[C@H](CC1CCCC1)NC(=O)c1cn(C2CC2)c2c(F)c(-n3cc(-c4nccc(N(C)C)n4)nn3)c(F)cc2c1=O,JFDSEPWUBMGKAL-MRXNPFEDSA-N
30712
+ rxn:3:6396:54935:66355,O=C(NC1CCC2(CC1)CS(=O)(=O)C2)C1CC1c1ccccc1-n1cc(-c2cnc(N3CCCC3)nc2)nn1,UBWWZASJRCXXQS-UHFFFAOYSA-N
30713
+ rxn:3:6402:40559:120574,O=C(NC12CCCC1CS(=O)(=O)C2)c1cccc(C=CCn2cc(-c3cnc(N4CCCCCC4)nc3)nn2)n1,VTXAPLQUGWEBLD-UHFFFAOYSA-N
30714
+ rxn:3:6402:41437:120574,O=C(NC12CCCC1CS(=O)(=O)C2)c1cccc2c(C=CCn3cc(-c4cnc(N5CCCCCC5)nc4)nn3)cccc12,HTNAYEGKTAAKPM-UHFFFAOYSA-N
30715
+ rxn:3:6402:42926:120574,O=C(NC12CCCC1CS(=O)(=O)C2)c1ccc(-c2ccc(-n3cc(-c4cnc(N5CCCCCC5)nc4)nn3)cc2)o1,YTWFZZKIYYOYQS-UHFFFAOYSA-N
30716
+ rxn:3:6417:60582:113048,C=CC[C@H](C(=O)NCC1CCOC12CCS(=O)(=O)CC2)n1cc(-c2ccc(-c3cncnc3)cc2)nn1,PNDMDSAOCDNLKL-SYIFMXBLSA-N
30717
+ rxn:3:64729:417:69013,CC1CC(Cn2cc(-c3cn(CC4CC(=O)N(c5ccc(C(=O)NC6(C7CCS(=O)(=O)C7)CCCCC6)cn5)C4)nn3)cn2)C1,QUXCBXLGNWYYSI-UHFFFAOYSA-N
30718
+ rxn:3:7141:60582:108806,C=CC[C@H](C(=O)NCC1CCC2(CCS(=O)(=O)CC2)O1)n1cc(-c2cncc3c2cnn3C)nn1,AIHNEKROPDHJLP-OTOKDRCRSA-N
30719
+ rxn:3:7159:43417:66355,O=C(NC1CCC2(CC1)CS(=O)(=O)C2)C1CC=CC(n2cc(-c3cncc4c3cnn4-c3ncccn3)nn2)C1,BKJWKZVIHWCPSS-UHFFFAOYSA-N
30720
+ rxn:3:7851:49937:133988,CC(C)c1sccc1NC(=O)c1[nH]ncc1C1C(Cn2cc(C3(N(C)C)CCCC3)nn2)C1(F)F,NRBLMORQXONFII-UHFFFAOYSA-N
30721
+ rxn:3:795:49115:113048,COC(Cn1cc(-c2cn3ccnc3c(-c3ccccc3)n2)nn1)C(=O)NCC1CCOC12CCS(=O)(=O)CC2,UPFORUQOAQDUHD-UHFFFAOYSA-N
30722
+ rxn:3:8607:42683:77117,CN(C)C(c1cn(CC#Cc2cc(C(=O)NC3(C(C)(F)F)CC3)ccn2)nn1)C1CC1,XQYPPZGQLVPYII-UHFFFAOYSA-N
30723
+ rxn:3:8607:42684:86559,CN(C)C(c1cn(CC#Cc2cccc(C(=O)NC3C(F)(F)C34CC4)n2)nn1)C1CC1,VZBPBVXYRPIIII-UHFFFAOYSA-N
30724
+ rxn:3:8607:42685:77117,CN(C)C(c1cn(CC#Cc2ccc(C(=O)NC3(C(C)(F)F)CC3)cn2)nn1)C1CC1,HBTDFGORGXMDSJ-UHFFFAOYSA-N
30725
+ rxn:3:8607:43042:109734,CN(C)C(c1cn(CC#Cc2cc(C(=O)N[C@H]3C[C@@](C)(F)C3)c(F)cn2)nn1)C1CC1,WFCZCKZYPKXGBR-IJODKTPASA-N
30726
+ rxn:3:8607:43042:131639,CN(C)C(c1cn(CC#Cc2cc(C(=O)N[C@H]3C[C@](C)(F)C3)c(F)cn2)nn1)C1CC1,WFCZCKZYPKXGBR-NCAUXDGQSA-N
30727
+ rxn:3:8615:44516:86559,CCC(c1cn(CCC#Cc2cccc(C(=O)NC3C(F)(F)C34CC4)n2)nn1)N(C)C,BEQVXMDNGCBEHP-UHFFFAOYSA-N
30728
+ rxn:3:8620:61929:119622,C[C@H](C(=O)N[C@H](c1ccsc1)c1ccc2c(c1)OCO2)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,YRHCJQUZHXMSFV-ZHRRBRCNSA-N
30729
+ rxn:3:8620:61929:87624,C[C@H](C(=O)N[C@H](c1ccsc1)c1cccc2c1OCO2)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,SNRWNQAWFUXOGK-IIBYNOLFSA-N
30730
+ rxn:3:8634:59842:151783,CN(C)C1(c2cn([C@H]3C=CC[C@H](C(=O)Nc4ccc(OS(=O)(=O)F)c5ccccc45)C3)nn2)CCC1,HRMRDOUMENRQDJ-ROUUACIJSA-N
30731
+ rxn:3:879:40920:99021,CCC(CC)c1cn(CC=Cc2nccc(C(=O)NC[C@@H]3CC(OC)CO3)c2F)nn1,AGRVXAPODXFWFZ-BHWOMJMDSA-N
30732
+ rxn:3:9:56520:151783,CSc1ncc(C2CC2Cn2cc(-c3ccc(N4CCCCC4)nn3)nn2)c(C(=O)Nc2ccc(OS(=O)(=O)F)c3ccccc23)n1,HSARCECZDZRKLA-UHFFFAOYSA-N