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urdof7 commited on
Commit
139253e
·
verified ·
1 Parent(s): 2961ba1

Added 200 molecules from epoch 17574 for Q92769

Browse files
Files changed (1) hide show
  1. Q92769_molecules.csv +200 -0
Q92769_molecules.csv CHANGED
@@ -30730,3 +30730,203 @@ rxn:3:8620:61929:87624,C[C@H](C(=O)N[C@H](c1ccsc1)c1cccc2c1OCO2)n1cc(C2(N(C)C)CC
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
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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
30733
+ rxn:3:10393:64208:79002,CC(C)(CC(=O)NOCCS(C)(=O)=O)n1cc(CSc2ncnc3sc4c(c23)CCCC4)nn1,AWWCJNRQOVVWCF-UHFFFAOYSA-N
30734
+ rxn:3:1068:60078:79124,CCc1nc(-c2cn(CCn3ccn4nc(C(=O)NCC5(S(=O)(=O)C6CCCC6)COC5)cc34)nn2)cs1,RYJDWIRJYQIFGW-UHFFFAOYSA-N
30735
+ rxn:3:11707:60928:108806,C=CCn1cc(-c2cn(Cc3ncccc3C(=O)NCC3CCC4(CCS(=O)(=O)CC4)O3)nn2)cn1,ICEJLTSOEOBGKO-UHFFFAOYSA-N
30736
+ rxn:3:11707:60928:79124,C=CCn1cc(-c2cn(Cc3ncccc3C(=O)NCC3(S(=O)(=O)C4CCCC4)COC3)nn2)cn1,LYWQHNKFTXDVOD-UHFFFAOYSA-N
30737
+ rxn:3:11707:62819:79124,C=CCn1cc(-c2cn(Cc3ccc(C(=O)NCC4(S(=O)(=O)C5CCCC5)COC4)cn3)nn2)cn1,USTBAAZGJVQZNF-UHFFFAOYSA-N
30738
+ rxn:3:12156:56520:83860,CSc1ncc(C2CC2Cn2cc(C3CC(N4CCCC4)C3)nn2)c(C(=O)Nc2cccc(OS(=O)(=O)F)c2)n1,LXVOSQMNCJISJU-UHFFFAOYSA-N
30739
+ rxn:3:12158:56520:83860,CSc1ncc(C2CC2Cn2cc(C3CC(N4CCCCC4)C3)nn2)c(C(=O)Nc2cccc(OS(=O)(=O)F)c2)n1,IPSKVXDCAJDQFF-UHFFFAOYSA-N
30740
+ rxn:3:12213:61929:86312,CC(NC(=O)[C@@H](C)n1cc([C@@H]2CN(C)C[C@H]2F)nn1)C1(C)COCOC1,NDZUDTBJYTWNKQ-ZXCYLUJYSA-N
30741
+ rxn:3:15533:60582:101160,C=CC[C@H](C(=O)NC[C@H](C)F)n1cc(-c2cn(C3CCCC3)nc2CC(C)C)nn1,IFSRKOCIBYWYND-HRAATJIYSA-N
30742
+ rxn:3:15538:60038:129999,CC(C)Cc1nn(C2CCCSC2)cc1-c1cn(C2CCCC(C(=O)Nc3ccccc3OS(=O)(=O)F)C2)nn1,WSYFCIZNIDQCID-UHFFFAOYSA-N
30743
+ rxn:3:15668:59446:83860,CC(C)n1cc(-c2cn([C@H]3C[C@@H](C(=O)Nc4cccc(OS(=O)(=O)F)c4)C3)nn2)c(C2CCCCC2)n1,ORHIUOKRNWZZGT-PUZFROQSSA-N
30744
+ rxn:3:15668:60038:129999,CC(C)n1cc(-c2cn(C3CCCC(C(=O)Nc4ccccc4OS(=O)(=O)F)C3)nn2)c(C2CCCCC2)n1,DKSAAUNSRDTOPO-UHFFFAOYSA-N
30745
+ rxn:3:16775:60928:81873,Cc1c(-c2cn(Cc3ncccc3C(=O)NCC3(S(=O)(=O)C4CC4)CC3)nn2)cnn1CC1CCC1,OFLPAHHHMZGPJE-UHFFFAOYSA-N
30746
+ rxn:3:16776:62284:83031,Cc1c(-c2cn([C@@H](CC(C)C)C(=O)NC3C(F)(F)C34CCC4)nn2)cnn1C(C)C,ZNLRXARDRAOOKH-KKFHFHRHSA-N
30747
+ rxn:3:16777:40920:68563,Cc1c(-c2cn(CC=Cc3nccc(C(=O)NC4CCCCC(F)C4)c3F)nn2)cnn1CCC(C)C,DAJBLKAVMVFLSI-UHFFFAOYSA-N
30748
+ rxn:3:16797:40920:127163,CCc1c(-c2cn(CC=Cc3nccc(C(=O)N[C@H]4CC[C@H](OC)CC4)c3F)nn2)cnn1CC1CC1,RDXDPWFJPNFAQB-MXVIHJGJSA-N
30749
+ rxn:3:16797:40920:96499,CCc1c(-c2cn(CC=Cc3nccc(C(=O)N[C@H]4CC[C@@H](OC)CC4)c3F)nn2)cnn1CC1CC1,RDXDPWFJPNFAQB-BGYRXZFFSA-N
30750
+ rxn:3:16798:60078:118803,CCc1c(-c2cn(CCn3ccn4nc(C(=O)NCCC5CS(=O)(=O)C5)cc34)nn2)cnn1C1CCCC1,KLLARYULWNQDIN-UHFFFAOYSA-N
30751
+ rxn:3:16813:61523:86559,CC(C)c1c(CN(C)C)cnn1Cc1cn(C2(C(=O)NC3C(F)(F)C34CC4)CCC2)nn1,TWMBNAWZKIXBFV-UHFFFAOYSA-N
30752
+ rxn:3:16813:61524:83031,CC(C)c1c(CN(C)C)cnn1Cc1cn(C2(C(=O)NC3C(F)(F)C34CCC4)CCCC2)nn1,RNHFASPBLRQERU-UHFFFAOYSA-N
30753
+ rxn:3:16823:40554:95622,CC(C)c1c(-c2cn(CC=Cc3cncc(C(=O)NOC4CCS(=O)(=O)C4)c3)nn2)cnn1C1CCCCC1,RCUODSOTCMDAJZ-UHFFFAOYSA-N
30754
+ rxn:3:16823:40563:132400,CC(C)c1c(-c2cn(CC=Cc3cnccc3C(=O)NCS(C)(=O)=O)nn2)cnn1C1CCCCC1,ZAOIWXRTSDXJHA-UHFFFAOYSA-N
30755
+ rxn:3:16907:61523:136751,CC(C)Cc1c(-c2cn(C3(C(=O)NCc4ccsc4S(=O)(=O)C4CC4)CCC3)nn2)cnn1C1CCCC1,WSSZVFKIKIZPCV-UHFFFAOYSA-N
30756
+ rxn:3:17667:56299:118680,CCn1nc(-c2cn(CC3CC3c3nccc(C(=O)N[C@H]4C[C@@H](OC)C4)c3F)nn2)cc1CC(C)C,IPJPUHSQPVQAMK-NUUDSEJOSA-N
30757
+ rxn:3:17667:56299:129217,CCn1nc(-c2cn(CC3CC3c3nccc(C(=O)N[C@H]4C[C@H](OC)C4)c3F)nn2)cc1CC(C)C,IPJPUHSQPVQAMK-KDMCPBTNSA-N
30758
+ rxn:3:17876:52485:120574,O=C(NC12CCCC1CS(=O)(=O)C2)c1ncccc1C1CC1CCn1cc(-c2nccn2C2CCCC2)nn1,BMMPJUCRNNNHDW-UHFFFAOYSA-N
30759
+ rxn:3:17903:60580:108806,C=CC[C@@H](C(=O)NCC1CCC2(CCS(=O)(=O)CC2)O1)n1cc(-c2cnn(-c3cc(C4CCC4)ccn3)c2)nn1,VGPATNJXDITMEJ-YNMFNDETSA-N
30760
+ rxn:3:17903:60580:65938,C=CC[C@@H](C(=O)NCC1COCCS(=O)(=O)C1)n1cc(-c2cnn(-c3cc(C4CCC4)ccn3)c2)nn1,YDOCQWUHYBPHPZ-IMMUGOHXSA-N
30761
+ rxn:3:18520:55763:83860,CCc1cn(C2CCCSC2)nc1-c1cn(CC2CC2c2cnc(C(=O)Nc3cccc(OS(=O)(=O)F)c3)nc2)nn1,NGJLBPFMQIJSJH-UHFFFAOYSA-N
30762
+ rxn:3:18677:49485:129999,CC(C)c1nn(C2CCSCC2)cc1-c1cn(C2CC(C(=O)Nc3ccccc3OS(=O)(=O)F)C2)nn1,UYPFEPIXCYMSRL-UHFFFAOYSA-N
30763
+ rxn:3:18812:43417:81275,Cc1c(NC(=O)C2CC=CC(n3cc(-c4ccnn4C(C)C4CCC4)nn3)C2)cccc1S(=O)(=O)C1CC1,ZWLXZLAEIOOGGJ-UHFFFAOYSA-N
30764
+ rxn:3:1911:60054:138869,C=CCN(C)Cc1cn(CC23CC(C(=O)NCC4(OC)CSC4)(C2)C3)nn1,FFMPYFWQPWHGMR-UHFFFAOYSA-N
30765
+ rxn:3:19571:43417:83860,Cc1cc(-c2cn(C3C=CCC(C(=O)Nc4cccc(OS(=O)(=O)F)c4)C3)nn2)n(C(C)C2CCCCC2)n1,YSVNNKGZHFKRFC-UHFFFAOYSA-N
30766
+ rxn:3:20088:64208:71118,CC(C)(CC(=O)NCC1(S(C)(=O)=O)CCOCC1)n1cc(CSc2nc3ncc(C#N)cn3n2)nn1,HISOPIOQHWXDQO-UHFFFAOYSA-N
30767
+ rxn:3:20537:43417:129999,CC(C1CCCC1)n1nc(C2CC2)cc1-c1cn(C2C=CCC(C(=O)Nc3ccccc3OS(=O)(=O)F)C2)nn1,QQYFERVSAKXMHE-UHFFFAOYSA-N
30768
+ rxn:3:23171:56520:83860,CSc1ncc(C2CC2Cn2cc(C3CCN(C4CCC4)CC3)nn2)c(C(=O)Nc2cccc(OS(=O)(=O)F)c2)n1,UEDCZOFFFWIUCA-UHFFFAOYSA-N
30769
+ rxn:3:23801:56520:83860,CSc1ncc(C2CC2Cn2cc(C3(n4cccn4)CCSCC3)nn2)c(C(=O)Nc2cccc(OS(=O)(=O)F)c2)n1,UXIRJDVUOWOQBP-UHFFFAOYSA-N
30770
+ rxn:3:24200:40919:136415,CC(c1cn(CC=Cc2cc(C(=O)NCCSC3CCCC3)c(F)cn2)nn1)N1CCC1,FFMMMGFLRKGIFV-UHFFFAOYSA-N
30771
+ rxn:3:24200:40920:136415,CC(c1cn(CC=Cc2nccc(C(=O)NCCSC3CCCC3)c2F)nn1)N1CCC1,GFRWRWUDNCHBJR-UHFFFAOYSA-N
30772
+ rxn:3:24200:40920:92790,CC(c1cn(CC=Cc2nccc(C(=O)NCCOC3CCOC3)c2F)nn1)N1CCC1,ZFCCKCODBHXRPE-UHFFFAOYSA-N
30773
+ rxn:3:28386:47746:71192,CC1=CC(C)C(c2cn(-c3c(F)cc4c(=O)c(C(=O)NC(c5sccc5C)C5CCC5)cn(C5CC5)c4c3F)nn2)CC1,NHTAZJZWRUPPBZ-UHFFFAOYSA-N
30774
+ rxn:3:28567:60582:106334,C=CC[C@H](C(=O)NCC1COCCS1(=O)=O)n1cc(-c2cncc(CN3CCCC3)c2)nn1,DVHFFKXBPIFKET-VGAJERRHSA-N
30775
+ rxn:3:30313:49937:79124,CCn1ccc(-c2cn(CC3C(c4cn[nH]c4C(=O)NCC4(S(=O)(=O)C5CCCC5)COC4)C3(F)F)nn2)n1,JAHODQQMTXSZND-UHFFFAOYSA-N
30776
+ rxn:3:31451:60078:79124,N#Cc1cnc(-c2cn(CCn3ccn4nc(C(=O)NCC5(S(=O)(=O)C6CCCC6)COC5)cc34)nn2)cn1,DFCASEBZUKGFIU-UHFFFAOYSA-N
30777
+ rxn:3:34488:40920:79124,CCn1nccc1-c1cn(CC=Cc2nccc(C(=O)NCC3(S(=O)(=O)C4CCCC4)COC3)c2F)nn1,LIBUHLWYYCCLCM-UHFFFAOYSA-N
30778
+ rxn:3:35117:58230:93276,C=C(C)c1cn(CCCc2nccc(C(=O)NCC3(OC)CCCC(C)C3C)c2F)nn1,LNTHCEBAWNZZOP-UHFFFAOYSA-N
30779
+ rxn:3:37715:51307:131805,COC1C(NC(=O)c2n[nH]c3ccc(C4C(Cn5cc(-c6cccc(N(C)C)n6)nn5)C4(F)F)cc23)C12CCOCC2,LAMZGAAVLRNTGN-UHFFFAOYSA-N
30780
+ rxn:3:37853:51307:131805,COC1C(NC(=O)c2n[nH]c3ccc(C4C(Cn5cc(-c6ccc(N(C)C)s6)nn5)C4(F)F)cc23)C12CCOCC2,BYBRWJKCJFYLRW-UHFFFAOYSA-N
30781
+ rxn:3:38152:49937:85782,CC(C)C(NC(=O)c1[nH]ncc1C1C(Cn2cc(C3(N(C)C)CC3)nn2)C1(F)F)C1CCC1,FBVTXSDLXWCIPG-UHFFFAOYSA-N
30782
+ rxn:3:38152:49937:95210,CC(C)CC1(NC(=O)c2[nH]ncc2C2C(Cn3cc(C4(N(C)C)CC4)nn3)C2(F)F)CCC1,NHZUCUPTMFRMJL-UHFFFAOYSA-N
30783
+ rxn:3:38152:50032:128351,CC(C)C1(NC(=O)c2ncsc2C2C(Cn3cc(C4(N(C)C)CC4)nn3)C2(F)F)CC1,KEVCLEWJQDPVQV-UHFFFAOYSA-N
30784
+ rxn:3:38152:50432:128351,CC(C)C1(NC(=O)c2ncccc2C2C(Cn3cc(C4(N(C)C)CC4)nn3)C2(F)F)CC1,OXIDCLFVEMAVMD-UHFFFAOYSA-N
30785
+ rxn:3:38152:58230:105047,CC1CC1C1(NC(=O)c2ccnc(CCCn3cc(C4(N(C)C)CC4)nn3)c2F)CC1,WDNWIGBNYMCELO-UHFFFAOYSA-N
30786
+ rxn:3:38152:58230:130003,CC(C)C1CC(NC(=O)c2ccnc(CCCn3cc(C4(N(C)C)CC4)nn3)c2F)C1,QBDHGJCIVKTSQD-UHFFFAOYSA-N
30787
+ rxn:3:38287:65592:111431,CCS(=O)(=O)C1(CNC(=O)Cc2nnc(N3CC(Cn4cc(-c5nccn6cncc56)nn4)CC3=O)[nH]2)CCCC1,NFUUCFBOSPUHFS-UHFFFAOYSA-N
30788
+ rxn:3:38287:65592:89462,CCS(=O)(=O)C1(CNC(=O)Cc2nnc(N3CC(Cn4cc(-c5nccn6cncc56)nn4)CC3=O)[nH]2)CCC1,SCDOZFGUTARSAQ-UHFFFAOYSA-N
30789
+ rxn:3:39443:43242:79124,CSc1ncc(C#CCn2cc(-c3ccns3)nn2)c(C(=O)NCC2(S(=O)(=O)C3CCCC3)COC2)n1,PWXDSSSEUQFZDW-UHFFFAOYSA-N
30790
+ rxn:3:40002:8620:69083,CC(NC(=O)c1sccc1C=CCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C1COC1,VTXWSYBELXJFSW-UHFFFAOYSA-N
30791
+ rxn:3:40002:8620:70103,CC(C)C1(NC(=O)c2sccc2C=CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)CCOCC1,GKPLOEUEAWOMBW-UHFFFAOYSA-N
30792
+ rxn:3:40002:8620:70157,CCCc1coc(CNC(=O)c2sccc2C=CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1,KCQJWWIHAJCHJR-UHFFFAOYSA-N
30793
+ rxn:3:40005:6404:65938,CN1CCCN(c2ncc(-c3cn(CC=Cc4sccc4C(=O)NCC4COCCS(=O)(=O)C4)nn3)cn2)CC1,VMGVCBGBNHFNMS-UHFFFAOYSA-N
30794
+ rxn:3:40005:8620:69083,CC(NC(=O)c1ccsc1C=CCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C1COC1,IJGIXNHLIQZSGK-UHFFFAOYSA-N
30795
+ rxn:3:40007:8620:66805,C[C@@H](NC(=O)c1cscc1C=CCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C1CCCOC1,BLOWRUHAVIMWTQ-MRTLOADZSA-N
30796
+ rxn:3:40007:8620:69083,CC(NC(=O)c1cscc1C=CCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C1COC1,YHBOZBBOEFMQHL-UHFFFAOYSA-N
30797
+ rxn:3:40441:8620:66061,C[C@@H](NC(=O)c1ncc(C=CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1)C1CC(F)C1,YAWHPZFSKQQOGV-IPJUCJBFSA-N
30798
+ rxn:3:40441:8620:66222,C[C@H](CNC(=O)c1ncc(C=CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1)C1CC(F)C1,FTPBPIYBZOFUNV-QHGAOEGBSA-N
30799
+ rxn:3:40441:8620:66915,C[C@H](NC(=O)c1ncc(C=CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1)C1(C)CC1,UDUXBPYSXJIMNA-KRWDZBQOSA-N
30800
+ rxn:3:40441:8620:69083,CC(NC(=O)c1ncc(C=CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1)C1COC1,IUQLLHZANICCQX-UHFFFAOYSA-N
30801
+ rxn:3:40441:8620:69498,CC1CC1CCCNC(=O)c1ncc(C=CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1,MDYYLGZWNBAWRX-UHFFFAOYSA-N
30802
+ rxn:3:40555:8620:66061,C[C@@H](NC(=O)c1ccc(C=CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1)C1CC(F)C1,ZHTZPEFFGCDITB-QHGAOEGBSA-N
30803
+ rxn:3:40555:8620:66915,C[C@H](NC(=O)c1ccc(C=CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1)C1(C)CC1,FLPKHCQDEBLAGQ-SFHVURJKSA-N
30804
+ rxn:3:40555:8620:69083,CC(NC(=O)c1ccc(C=CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1)C1COC1,NSZXVFOEGSNTSG-UHFFFAOYSA-N
30805
+ rxn:3:40556:7852:67474,CCC1C(F)(F)C12CCC(NC(=O)c1ncccc1C=CCn1cc(C3(N(C)C)CCN(C)CC3)nn1)CC2,QGYKRHSBMKEPSD-UHFFFAOYSA-N
30806
+ rxn:3:40556:8620:66805,C[C@@H](NC(=O)c1ncccc1C=CCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C1CCCOC1,BTPDTOQNBCTXLY-YMBRHYMPSA-N
30807
+ rxn:3:40556:8620:68538,CC(CNC(=O)c1ncccc1C=CCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C1CCCO1,UITILEUXJBFIMR-UHFFFAOYSA-N
30808
+ rxn:3:40556:8620:69083,CC(NC(=O)c1ncccc1C=CCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C1COC1,LERUPXGCYPMCMH-UHFFFAOYSA-N
30809
+ rxn:3:40562:8620:66061,C[C@@H](NC(=O)c1cc(C=CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)ccn1)C1CC(F)C1,PYAGTEZYIHVUIP-QHGAOEGBSA-N
30810
+ rxn:3:40562:8620:66915,C[C@H](NC(=O)c1cc(C=CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)ccn1)C1(C)CC1,VWHSUIDALAFICT-SFHVURJKSA-N
30811
+ rxn:3:40562:8620:69083,CC(NC(=O)c1cc(C=CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)ccn1)C1COC1,YBOWKOMHYFNIQE-UHFFFAOYSA-N
30812
+ rxn:3:40563:8620:69083,CC(NC(=O)c1ccncc1C=CCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C1COC1,MJSOENZRCNQNGY-UHFFFAOYSA-N
30813
+ rxn:3:40856:16782:67712,Cc1c(-c2cn(C3(C(=O)NC(C)(C)CC4CC4(F)F)CC3)nn2)cnn1CCN(C)C,LZBDITDNSSXWMV-UHFFFAOYSA-N
30814
+ rxn:3:40917:6404:65938,CN1CCCN(c2ncc(-c3cn(CC=Cc4cnc(F)c(C(=O)NCC5COCCS(=O)(=O)C5)c4)nn3)cn2)CC1,BNXNMORCOQARMV-UHFFFAOYSA-N
30815
+ rxn:3:40920:7852:67264,CC1CCc2c(CNC(=O)c3ccnc(C=CCn4cc(C5(N(C)C)CCN(C)CC5)nn4)c3F)csc2C1,LGDTUUGKXYTCAE-UHFFFAOYSA-N
30816
+ rxn:3:42128:8620:67306,CC(NC(=O)c1sccc1C#CCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C1(C)CCC1,MRTGRJQEDZIRSC-UHFFFAOYSA-N
30817
+ rxn:3:42128:8620:69083,CC(NC(=O)c1sccc1C#CCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C1COC1,NJUNNBJKSGKSCG-UHFFFAOYSA-N
30818
+ rxn:3:42567:8620:67008,CC(C)CC(C)NC(=O)c1ncc(C#CCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1,BNYVMCFXRLAGGM-UHFFFAOYSA-N
30819
+ rxn:3:43217:18745:69449,CCc1nn(CC2CC2(F)F)cc1-c1cn(CC#Cc2ccc(OC)c(C(=O)NC(C)(C)C3CC3)c2)nn1,OAPJWEYZSRZMQU-UHFFFAOYSA-N
30820
+ rxn:3:43417:15668:83860,CC(C)n1cc(-c2cn(C3C=CCC(C(=O)Nc4cccc(OS(=O)(=O)F)c4)C3)nn2)c(C2CCCCC2)n1,LZDYNZAMDOUNBG-UHFFFAOYSA-N
30821
+ rxn:3:44001:8620:69083,CC(NC(=O)c1sccc1C#CCCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C1COC1,MKSFFQLBVBYQJY-UHFFFAOYSA-N
30822
+ rxn:3:44414:8620:67008,CC(C)CC(C)NC(=O)c1ncc(C#CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1,KCXIFOHKTGUXCG-UHFFFAOYSA-N
30823
+ rxn:3:4:45333:120859,CC1C(F)(F)C12CCC(NC(=O)CC=Cc1cccc(-n3cc(-c4ccc(N(C)C)nn4)nn3)c1)CC2,TZCXBQBTFDYJHN-UHFFFAOYSA-N
30824
+ rxn:3:45333:7852:67474,CCC1C(F)(F)C12CCC(NC(=O)CC=Cc1cccc(-n3cc(C4(N(C)C)CCN(C)CC4)nn3)c1)CC2,DIAFDLALVUELQF-UHFFFAOYSA-N
30825
+ rxn:3:45562:8620:69083,CC(NC(=O)c1cscc1C=CCCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C1COC1,SHWLWSRESWHUMQ-UHFFFAOYSA-N
30826
+ rxn:3:45961:8620:66061,C[C@@H](NC(=O)c1ncc(C=CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1)C1CC(F)C1,LFFHXSAZYLIDKS-QHGAOEGBSA-N
30827
+ rxn:3:45961:8620:69083,CC(NC(=O)c1ncc(C=CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1)C1COC1,YULHQCUDEWUYBP-UHFFFAOYSA-N
30828
+ rxn:3:46054:8620:69083,CC(NC(=O)c1ccc(C=CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1)C1COC1,OEDCXWCRGIAQCD-UHFFFAOYSA-N
30829
+ rxn:3:46055:8620:66915,C[C@H](NC(=O)c1ncccc1C=CCCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C1(C)CC1,YDGQKFXMUIDDPN-IBGZPJMESA-N
30830
+ rxn:3:46055:8620:69083,CC(NC(=O)c1ncccc1C=CCCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C1COC1,AIIUFIBKHKURFS-UHFFFAOYSA-N
30831
+ rxn:3:46061:8620:69083,CC(NC(=O)c1ccncc1C=CCCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C1COC1,IECHBYGOGLQFGC-UHFFFAOYSA-N
30832
+ rxn:3:46340:28143:69815,COc1ccc2c(c1)C(NC(=O)c1cc(C=CCCn3cc([C@H]4CC[C@@H](N(C)C)CC4)nn3)cnc1F)CC2,ZINZACMRPSPDOQ-APBVPVKBSA-N
30833
+ rxn:3:47746:6404:68414,CN1CCCN(c2ncc(-c3cn(-c4c(F)cc5c(=O)c(C(=O)NOCCC6CC6)cn(C6CC6)c5c4F)nn3)cn2)CC1,QOPQLBYATNLSOB-UHFFFAOYSA-N
30834
+ rxn:3:48005:8620:65834,CCCC(CCC)NC(=O)c1sccc1-n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,GSYNCHNSRZNXDC-UHFFFAOYSA-N
30835
+ rxn:3:48005:8620:66886,CCC(C)c1cccc2c1OCC2NC(=O)c1sccc1-n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,YZCUDHGSQBOVPD-UHFFFAOYSA-N
30836
+ rxn:3:48005:8620:68852,CC(C)CCC[C@@H](C)NC(=O)c1sccc1-n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,LBZDBDXINCBHET-QGZVFWFLSA-N
30837
+ rxn:3:48005:8620:69112,CC(C)C1(CNC(=O)c2sccc2-n2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)COC1,KGJMOJCFMPGUJH-UHFFFAOYSA-N
30838
+ rxn:3:48101:6404:66355,CN1CCCN(c2ncc(-c3cn(-c4cccc(OCC(=O)NC5CCC6(CC5)CS(=O)(=O)C6)c4)nn3)cn2)CC1,AIBQSOPUCPRJAT-UHFFFAOYSA-N
30839
+ rxn:3:49127:6404:65938,CCOC(Cn1cc(-c2cnc(N3CCCN(C)CC3)nc2)nn1)C(=O)NCC1COCCS(=O)(=O)C1,FDYWKOZERLMDTE-UHFFFAOYSA-N
30840
+ rxn:3:49499:8620:68255,CC(C)c1ccc(NC(=O)[C@H]2C[C@H](Cn3cc(C4(N(C)C)CCC(F)(F)CC4)nn3)C2)s1,GTVTUWZRYPGHMA-QAQDUYKDSA-N
30841
+ rxn:3:49937:7852:69372,CC1CC(NC(=O)c2[nH]ncc2C2C(Cn3cc(C4(N(C)C)CCN(C)CC4)nn3)C2(F)F)CC(C)S1,MEAINVNIFREQJB-UHFFFAOYSA-N
30842
+ rxn:3:50032:6404:66645,CN1CCCN(c2ncc(-c3cn(CC4C(c5scnc5C(=O)NC[C@H]5C[C@H](S(C)(=O)=O)C5)C4(F)F)nn3)cn2)CC1,QKXNRRKDGFAVDF-HPLQYXLRSA-N
30843
+ rxn:3:50034:7852:69083,CC(NC(=O)c1csc(C2C(Cn3cc(C4(N(C)C)CCN(C)CC4)nn3)C2(F)F)n1)C1COC1,YKYGIQUMCKWBOF-UHFFFAOYSA-N
30844
+ rxn:3:50151:18701:66389,CCn1cc(-c2cn(CC3C(c4sc(C(=O)NC5CCCCC(OC)C5)cc4C)C3(F)F)nn2)c(C2CC2)n1,ZCQAVNHQXCGVJV-UHFFFAOYSA-N
30845
+ rxn:3:50432:7852:69372,CC1CC(NC(=O)c2ncccc2C2C(Cn3cc(C4(N(C)C)CCN(C)CC4)nn3)C2(F)F)CC(C)S1,CNOPOPNDPUNDMJ-UHFFFAOYSA-N
30846
+ rxn:3:53319:28143:67306,CC(NC(=O)CC1C(c2cccc(-n3cc([C@H]4CC[C@@H](N(C)C)CC4)nn3)c2)C1(F)F)C1(C)CCC1,YRNWHEIDCZOQAB-FPKJGZRHSA-N
30847
+ rxn:3:53780:6404:65938,CN1CCCN(c2ncc(-c3cn(CCOc4cccnc4C(=O)NCC4COCCS(=O)(=O)C4)nn3)cn2)CC1,FDVZMIKZAHMELD-UHFFFAOYSA-N
30848
+ rxn:3:54100:6402:66748,CC1CC2(CS1(=O)=O)SCCC2CNC(=O)c1ncc(C2C(CCn3cc(-c4cnc(N5CCCCCC5)nc4)nn3)C2(F)F)cn1,WMFPYYKEIKGOHS-UHFFFAOYSA-N
30849
+ rxn:3:55244:8620:69083,CC(NC(=O)c1sccc1C1CC1Cn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C1COC1,OMJYFHMFFPKAAZ-UHFFFAOYSA-N
30850
+ rxn:3:55246:6402:66355,O=C(NC1CCC2(CC1)CS(=O)(=O)C2)c1ccsc1C1CC1Cn1cc(-c2cnc(N3CCCCCC3)nc2)nn1,TWRLAQCLHBPUMQ-UHFFFAOYSA-N
30851
+ rxn:3:5564:64208:75953,CCS(=O)(=O)C1(CNC(=O)CC(C)(C)n2cc(-c3ncnc4c3cnn4C)nn2)CCOCC1,MZHKOBJAKCYTFZ-UHFFFAOYSA-N
30852
+ rxn:3:55763:8620:69498,CC1CC1CCCNC(=O)c1ncc(C2CC2Cn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1,GLBXTUDRUYODSJ-UHFFFAOYSA-N
30853
+ rxn:3:55879:6404:66355,CN1CCCN(c2ncc(-c3cn(CC4CC4c4cccnc4C(=O)NC4CCC5(CC4)CS(=O)(=O)C5)nn3)cn2)CC1,AYLAMCJKLBGVMB-UHFFFAOYSA-N
30854
+ rxn:3:55879:8620:66915,C[C@H](NC(=O)c1ncccc1C1CC1Cn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C1(C)CC1,ZAIJCSRHWIGKNV-ZJRDLVKKSA-N
30855
+ rxn:3:55879:8620:69498,CC1CC1CCCNC(=O)c1ncccc1C1CC1Cn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,PZVWEHLDTMYBEJ-UHFFFAOYSA-N
30856
+ rxn:3:56330:8620:67306,CC(NC(=O)Cc1ccc(C2CC2Cn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)cn1)C1(C)CCC1,XVPCLMJIMOGCIH-UHFFFAOYSA-N
30857
+ rxn:3:56502:6404:69013,COc1c(C(=O)NC2(C3CCS(=O)(=O)C3)CCCCC2)cccc1C1CC1Cn1cc(-c2cnc(N3CCCN(C)CC3)nc2)nn1,GONWGNJJSKJLAD-UHFFFAOYSA-N
30858
+ rxn:3:57293:8620:67306,CC(NC(=O)c1sccc1CCCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C1(C)CCC1,ZAKXCUYLIUBXSP-UHFFFAOYSA-N
30859
+ rxn:3:57295:6404:66645,CN1CCCN(c2ncc(-c3cn(CCCc4sccc4C(=O)NC[C@H]4C[C@H](S(C)(=O)=O)C4)nn3)cn2)CC1,SRMPIIABLVUXSI-XUTJKUGGSA-N
30860
+ rxn:3:57297:8620:67306,CC(NC(=O)c1cscc1CCCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C1(C)CCC1,FSYZVYXLOXPMPX-UHFFFAOYSA-N
30861
+ rxn:3:57884:8620:66915,C[C@H](NC(=O)c1ncccc1CCCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C1(C)CC1,NRRZQAKZOYQPRN-SFHVURJKSA-N
30862
+ rxn:3:57884:8620:67306,CC(NC(=O)c1ncccc1CCCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1)C1(C)CCC1,DIQHCRYNTITUMB-UHFFFAOYSA-N
30863
+ rxn:3:57885:8620:67306,CC(NC(=O)c1ccnc(CCCn2cc(C3(N(C)C)CCC(F)(F)CC3)nn2)c1)C1(C)CCC1,PRZPFGFHGQYJQM-UHFFFAOYSA-N
30864
+ rxn:3:57886:6402:66748,CC1CC2(CS1(=O)=O)SCCC2CNC(=O)c1cccc(CCCn2cc(-c3cnc(N4CCCCCC4)nc3)nn2)n1,LZAAMWCPDYWOIA-UHFFFAOYSA-N
30865
+ rxn:3:57888:6404:65938,CN1CCCN(c2ncc(-c3cn(CCCc4ncccc4C(=O)NCC4COCCS(=O)(=O)C4)nn3)cn2)CC1,LJAVDLBGSBNNRG-UHFFFAOYSA-N
30866
+ rxn:3:58226:6404:65938,CN1CCCN(c2ncc(-c3cn(CCCc4cnc(F)c(C(=O)NCC5COCCS(=O)(=O)C5)c4)nn3)cn2)CC1,XTALGOIWWJFRRN-UHFFFAOYSA-N
30867
+ rxn:3:58229:7852:68255,CC(C)c1ccc(NC(=O)c2cc(CCCn3cc(C4(N(C)C)CCN(C)CC4)nn3)ncc2F)s1,MCIKNOLGEXUISF-UHFFFAOYSA-N
30868
+ rxn:3:58230:7852:66130,Cc1cc(C(C)NC(=O)c2ccnc(CCCn3cc(C4(N(C)C)CCN(C)CC4)nn3)c2F)cs1,JURKDNBHBRVAMR-UHFFFAOYSA-N
30869
+ rxn:3:59818:7852:67474,CCC1C(F)(F)C12CCC(NC(=O)c1cc(-n3cc(C4(N(C)C)CCN(C)CC4)nn3)ccc1F)CC2,CXRKZTADJIFHCM-UHFFFAOYSA-N
30870
+ rxn:3:59852:1920:66355,CSc1ncnc2c(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NC6CCC7(CC6)CS(=O)(=O)C7)C5)C4)nn3)csc12,CBNKVEKPRSBKSW-BIGQVAPZSA-N
30871
+ rxn:3:59852:5171:66355,CC(Cc1cn([C@@H]2C=CC[C@@H](C(=O)N3CCOC(C(=O)NC4CCC5(CC4)CS(=O)(=O)C5)C3)C2)nn1)c1ccsc1,VPCIJBYLPOEFNC-VVDSENEPSA-N
30872
+ rxn:3:59852:5974:66355,CC(C)n1cc(-c2ccccc2-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NC5CCC6(CC5)CS(=O)(=O)C6)C4)C3)nn2)cn1,UDQNVPLQGCUFHS-QPLSPKJVSA-N
30873
+ rxn:3:59852:6383:69013,CN(C)c1cc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NC5(C6CCS(=O)(=O)C6)CCCCC5)C4)C3)nn2)ncn1,QPRRMHJWPIILCK-FESYXVGYSA-N
30874
+ rxn:3:59852:6403:69731,CN1CCN(c2ncc(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)Nc6ccc(C7CCS(=O)(=O)C7)cc6)C5)C4)nn3)cn2)CC1,CZGNGPTVEUUTKN-YUEDQSTCSA-N
30875
+ rxn:3:59852:6441:65938,Cn1cncc1-c1ccc(-c2cn([C@@H]3C=CC[C@@H](C(=O)N4CCOC(C(=O)NCC5COCCS(=O)(=O)C5)C4)C3)nn2)s1,YLJPVBKNQKCAMZ-YQORSWRPSA-N
30876
+ rxn:3:59852:6443:66355,O=C(NC1CCC2(CC1)CS(=O)(=O)C2)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4cnn(-c5ncccn5)c4)nn3)C2)CCO1,QUIWHWQYWSOWPK-IIMRKJFHSA-N
30877
+ rxn:3:59852:6649:66355,O=C(NC1CCC2(CC1)CS(=O)(=O)C2)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(Cn4nc(-c5cccs5)c5c4CCSC5)nn3)C2)CCO1,DPURDHSRAXVZDW-RDCUFOFQSA-N
30878
+ rxn:3:59852:7141:65938,Cn1ncc2c(-c3cn([C@@H]4C=CC[C@@H](C(=O)N5CCOC(C(=O)NCC6COCCS(=O)(=O)C6)C5)C4)nn3)cncc21,DZMBQZSFXNKLTH-PRFRBYCISA-N
30879
+ rxn:3:59852:7196:66355,O=C(NC1CCC2(CC1)CS(=O)(=O)C2)C1CN(C(=O)[C@@H]2CC=C[C@@H](n3cc(-c4ccn5nccc5n4)nn3)C2)CCO1,JDFFVTBXHWXQJS-MRBOTJLVSA-N
30880
+ rxn:3:60078:6404:65938,CN1CCCN(c2ncc(-c3cn(CCn4ccn5nc(C(=O)NCC6COCCS(=O)(=O)C6)cc45)nn3)cn2)CC1,XUMTXAGPPFNIAA-UHFFFAOYSA-N
30881
+ rxn:3:60580:6404:65938,C=CC[C@@H](C(=O)NCC1COCCS(=O)(=O)C1)n1cc(-c2cnc(N3CCCN(C)CC3)nc2)nn1,GTOURVSTKMIJTQ-ZYZRXSCRSA-N
30882
+ rxn:3:60582:6404:65938,C=CC[C@H](C(=O)NCC1COCCS(=O)(=O)C1)n1cc(-c2cnc(N3CCCN(C)CC3)nc2)nn1,GTOURVSTKMIJTQ-BDPMCISCSA-N
30883
+ rxn:3:60637:6404:65938,COc1ccc(-n2cc(-c3cnc(N4CCCN(C)CC4)nc3)nn2)cc1C(=O)NCC1COCCS(=O)(=O)C1,QINWASUQIZVQIS-UHFFFAOYSA-N
30884
+ rxn:3:60638:7852:67474,CCC1C(F)(F)C12CCC(NC(=O)c1ccc(-n3cc(C4(N(C)C)CCN(C)CC4)nn3)cc1C)CC2,RNTDJVTYHCNBGN-UHFFFAOYSA-N
30885
+ rxn:3:6120:43417:83860,CC(C)n1ncc(-c2cn(C3C=CCC(C(=O)Nc4cccc(OS(=O)(=O)F)c4)C3)nn2)c1C1CCCCC1,TZHZVLQMICQAFG-UHFFFAOYSA-N
30886
+ rxn:3:6144:55311:111610,Cn1ncc(-c2cn(CC3CC3c3ccc(C(=O)NC4(COS(=O)(=O)[O-])CCCC4)o3)nn2)c1C1CCC1,QZNCFJZZXCCRCV-UHFFFAOYSA-M
30887
+ rxn:3:61524:16782:68216,Cc1c(-c2cn(C3(C(=O)NCC4C(C)C4(F)F)CCCC3)nn2)cnn1CCN(C)C,OHLKRLRGGZVGCF-UHFFFAOYSA-N
30888
+ rxn:3:61631:6404:65938,CN1CCCN(c2ncc(-c3cn(CCOc4ccc(C(=O)NCC5COCCS(=O)(=O)C5)cc4)nn3)cn2)CC1,HAGNRNQUMGQSFF-UHFFFAOYSA-N
30889
+ rxn:3:61640:6402:65938,Cc1ccc(C(=O)NCC2COCCS(=O)(=O)C2)cc1OCCn1cc(-c2cnc(N3CCCCCC3)nc2)nn1,GKWVRDJBIDTEMQ-UHFFFAOYSA-N
30890
+ rxn:3:6215:51071:121443,CSc1ncc(C2C(Cn3cc(-c4cc(N5CCCC5)ncn4)nn3)C2(F)F)c(C(=O)NOS(C)(=O)=O)n1,RGSLANCSXSLQSQ-UHFFFAOYSA-N
30891
+ rxn:3:62479:8620:68739,CC(C)C(C(=O)NCc1ccc(C2CCOCC2)s1)n1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,AJMXERMJMZZETJ-UHFFFAOYSA-N
30892
+ rxn:3:6382:47746:108446,CC(C)O[C@H]1C[C@@H](NC(=O)c2cn(C3CC3)c3c(F)c(-n4cc(-c5nccc(N(C)C)n5)nn4)c(F)cc3c2=O)C1,GOXISYAOYLBGOD-WOVMCDHWSA-N
30893
+ rxn:3:6382:47746:137416,CC(C)OC1CC(NC(=O)c2cn(C3CC3)c3c(F)c(-n4cc(-c5nccc(N(C)C)n5)nn4)c(F)cc3c2=O)C1,GOXISYAOYLBGOD-UHFFFAOYSA-N
30894
+ rxn:3:6382:47746:67645,CC(C)O[C@H]1C[C@H](NC(=O)c2cn(C3CC3)c3c(F)c(-n4cc(-c5nccc(N(C)C)n5)nn4)c(F)cc3c2=O)C1,GOXISYAOYLBGOD-JCNLHEQBSA-N
30895
+ rxn:3:6382:47746:68555,CC(C)C1CCCC(NC(=O)c2cn(C3CC3)c3c(F)c(-n4cc(-c5nccc(N(C)C)n5)nn4)c(F)cc3c2=O)C1,RQNWYCRESMDRAS-UHFFFAOYSA-N
30896
+ rxn:3:6382:47746:79057,CC(NC(=O)c1cn(C2CC2)c2c(F)c(-n3cc(-c4nccc(N(C)C)n4)nn3)c(F)cc2c1=O)C(C)C1CCCCC1,KUCNFLMRSPOLAY-UHFFFAOYSA-N
30897
+ rxn:3:6392:65592:111431,CCS(=O)(=O)C1(CNC(=O)Cc2nnc(N3CC(Cn4cc(-c5nccn6nccc56)nn4)CC3=O)[nH]2)CCCC1,SJHIPTBFMBJHQF-UHFFFAOYSA-N
30898
+ rxn:3:6392:65592:89462,CCS(=O)(=O)C1(CNC(=O)Cc2nnc(N3CC(Cn4cc(-c5nccn6nccc56)nn4)CC3=O)[nH]2)CCC1,BUCMWPNJANVIRB-UHFFFAOYSA-N
30899
+ rxn:3:6392:65592:93442,CCS(=O)(=O)C1(CNC(=O)Cc2nnc(N3CC(Cn4cc(-c5nccn6nccc56)nn4)CC3=O)[nH]2)CC1,HONYJYGGDMJVFM-UHFFFAOYSA-N
30900
+ rxn:3:6396:60580:101562,C=CC[C@@H](C(=O)NCC1(C)CS(=O)(=O)CCO1)n1cc(-c2cnc(N3CCCC3)nc2)nn1,XOJPBKOOHMQKRX-YMXDCFFPSA-N
30901
+ rxn:3:6402:52485:120574,O=C(NC12CCCC1CS(=O)(=O)C2)c1ncccc1C1CC1CCn1cc(-c2cnc(N3CCCCCC3)nc2)nn1,WQFAWLRJMYFTGR-UHFFFAOYSA-N
30902
+ rxn:3:6403:62284:136281,CC(C)C[C@@H](C(=O)NCC1CS(=O)(=O)CCO1)n1cc(-c2cnc(N3CCN(C)CC3)nc2)nn1,XKWJMELUMSHGFN-IJHRGXPZSA-N
30903
+ rxn:3:6404:44518:121443,CN1CCCN(c2ncc(-c3cn(CCC#Cc4ncccc4C(=O)NOS(C)(=O)=O)nn3)cn2)CC1,ZZDWZXYEONCCRF-UHFFFAOYSA-N
30904
+ rxn:3:6404:59990:76797,CC(C)OC1(CNC(=O)C[C@@H](C)n2cc(-c3cnc(N4CCCN(C)CC4)nc3)nn2)CS(=O)(=O)C1,FVAYERQVEJQJCD-GOSISDBHSA-N
30905
+ rxn:3:6404:60078:132314,CN1CCCN(c2ncc(-c3cn(CCn4ccn5nc(C(=O)NCC6CCS(=O)(=O)CC6)cc45)nn3)cn2)CC1,YVTXJCCLWBACFU-UHFFFAOYSA-N
30906
+ rxn:3:6404:60078:79002,CN1CCCN(c2ncc(-c3cn(CCn4ccn5nc(C(=O)NOCCS(C)(=O)=O)cc45)nn3)cn2)CC1,HXGCYDBYDYNZGB-UHFFFAOYSA-N
30907
+ rxn:3:6404:60580:101562,C=CC[C@@H](C(=O)NCC1(C)CS(=O)(=O)CCO1)n1cc(-c2cnc(N3CCCN(C)CC3)nc2)nn1,HQEZGPXYQXSONZ-AJZOCDQUSA-N
30908
+ rxn:3:6404:60580:106334,C=CC[C@@H](C(=O)NCC1COCCS1(=O)=O)n1cc(-c2cnc(N3CCCN(C)CC3)nc2)nn1,NEEBIDMLDWWSSW-IJHRGXPZSA-N
30909
+ rxn:3:6443:62284:108806,CC(C)C[C@@H](C(=O)NCC1CCC2(CCS(=O)(=O)CC2)O1)n1cc(-c2cnn(-c3ncccn3)c2)nn1,UQPDNBZXGAMMPK-QWAKEFERSA-N
30910
+ rxn:3:6448:60928:108806,C=CCCCn1cc(-c2cn(Cc3ncccc3C(=O)NCC3CCC4(CCS(=O)(=O)CC4)O3)nn2)cn1,SFRFTGWFTNHJNJ-UHFFFAOYSA-N
30911
+ rxn:3:6449:40441:108806,C=CCCn1cc(-c2cn(CC=Cc3cnc(C(=O)NCC4CCC5(CCS(=O)(=O)CC5)O4)nc3)nn2)cn1,UAJDKJDFQVUQBW-UHFFFAOYSA-N
30912
+ rxn:3:6449:42567:108806,C=CCCn1cc(-c2cn(CC#Cc3cnc(C(=O)NCC4CCC5(CCS(=O)(=O)CC5)O4)nc3)nn2)cn1,NSORAVDPRDLXFX-UHFFFAOYSA-N
30913
+ rxn:3:6450:60078:108806,C=C(C)Cn1cc(-c2cn(CCn3ccn4nc(C(=O)NCC5CCC6(CCS(=O)(=O)CC6)O5)cc34)nn2)cn1,SLTGBIANEZFHLY-UHFFFAOYSA-N
30914
+ rxn:3:64729:6137:69013,CCn1ncc(-c2cn(CC3CC(=O)N(c4ccc(C(=O)NC5(C6CCS(=O)(=O)C6)CCCCC5)cn4)C3)nn2)c1C1CC1,RHIFRKSMSAMIOV-UHFFFAOYSA-N
30915
+ rxn:3:64740:6404:66355,CN1CCCN(c2ncc(-c3cn(CC4CC(=O)N(c5ccc(C(=O)NC6CCC7(CC6)CS(=O)(=O)C7)nn5)C4)nn3)cn2)CC1,LAAFDYYNAWKTRO-UHFFFAOYSA-N
30916
+ rxn:3:64902:9334:66152,N#Cc1cc2c(nc1SCc1cn(CC3CC(=O)N(c4ccncc4C(=O)NC4CCC(F)(F)C4)C3)nn1)CCCCC2,NNXYHFUTANVHIA-UHFFFAOYSA-N
30917
+ rxn:3:65003:1890:67645,CSc1nccc(-c2cn(CC3CC(=O)N(c4ncncc4C(=O)N[C@H]4C[C@H](OC(C)C)C4)C3)nn2)n1,VONGQKWYJPAJNH-ATBAIXNZSA-N
30918
+ rxn:3:6620:61523:110440,N#Cc1cc2n(Cc3cn(C4(C(=O)NCCS(=O)(=O)C5CCOCC5)CCC4)nn3)ccn2n1,WWZJIPMYUVFYQQ-UHFFFAOYSA-N
30919
+ rxn:3:6643:40920:116087,Cc1cc2n(Cc3cn(CC=Cc4nccc(C(=O)NCC(C5CCCC5)C5CCCC5)c4F)nn3)ccn2n1,GZNRKLXZNBXHKB-UHFFFAOYSA-N
30920
+ rxn:3:7851:40002:95986,CC#CC1(F)CC(NC(=O)c2sccc2C=CCn2cc(C3(N(C)C)CCCC3)nn2)C1,XGMIIBOAZVXWFS-UHFFFAOYSA-N
30921
+ rxn:3:7851:42419:112224,CC(NC(=O)Cc1cc(C#CCn2cc(C3(N(C)C)CCCC3)nn2)cs1)C1(F)CC1,XESXPOCUMGOTFO-UHFFFAOYSA-N
30922
+ rxn:3:7851:49937:91533,CC(C)C(NC(=O)c1[nH]ncc1C1C(Cn2cc(C3(N(C)C)CCCC3)nn2)C1(F)F)C1CC1,KENMAPUAUVTNHP-UHFFFAOYSA-N
30923
+ rxn:3:8:47746:129658,CC(C)[Si](C)(C)NC(=O)c1cn(C2CC2)c2c(F)c(-n3cc(-c4ccc(N5CCCC5)nn4)nn3)c(F)cc2c1=O,SXGNSGIYBYGGBK-UHFFFAOYSA-N
30924
+ rxn:3:8620:42132:101728,CC(C)CCNC(=O)c1cscc1C#CCn1cc(C2(N(C)C)CCC(F)(F)CC2)nn1,XPYGNWBNJXARBJ-UHFFFAOYSA-N
30925
+ rxn:3:8634:45557:112224,CC(NC(=O)c1sccc1C=CCCn1cc(C2(N(C)C)CCC2)nn1)C1(F)CC1,YTNDTXWELXHSDF-UHFFFAOYSA-N
30926
+ rxn:3:8634:50032:128351,CC(C)C1(NC(=O)c2ncsc2C2C(Cn3cc(C4(N(C)C)CCC4)nn3)C2(F)F)CC1,FMTUQUZYQBLNGM-UHFFFAOYSA-N
30927
+ rxn:3:8674:60078:127532,CCC(CNC(=O)c1cc2n(CCn3cc(C(C)N4CCCC4)nn3)ccn2n1)C1CS(=O)(=O)C1,RSMDBCAEKBSLHU-UHFFFAOYSA-N
30928
+ rxn:3:8722:56520:83860,CSc1ncc(C2CC2Cn2cc(C(C)N3CCSCC3)nn2)c(C(=O)Nc2cccc(OS(=O)(=O)F)c2)n1,UXXMPTXPJHQHAQ-UHFFFAOYSA-N
30929
+ rxn:3:8781:40919:125402,C=CCc1cn(CC=Cc2cc(C(=O)NC(C3CCOCC3)C3CC3)c(F)cn2)nn1,QCDDZYMTMRGQGV-UHFFFAOYSA-N
30930
+ rxn:3:9:47746:129658,CC(C)[Si](C)(C)NC(=O)c1cn(C2CC2)c2c(F)c(-n3cc(-c4ccc(N5CCCCC5)nn4)nn3)c(F)cc2c1=O,HXSAOSXQCRQKKJ-UHFFFAOYSA-N
30931
+ rxn:3:9:51071:121443,CSc1ncc(C2C(Cn3cc(-c4ccc(N5CCCCC5)nn4)nn3)C2(F)F)c(C(=O)NOS(C)(=O)=O)n1,QIBIKCVIJMUYNO-UHFFFAOYSA-N
30932
+ rxn:3:9:55879:111610,O=C(NC1(COS(=O)(=O)[O-])CCCC1)c1ncccc1C1CC1Cn1cc(-c2ccc(N3CCCCC3)nn2)nn1,VZANFUIJHWUNAI-UHFFFAOYSA-M