smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](CNC(=O)C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)N1CCCC1 ZINC000062110590 1073955816 /nfs/dbraw/zinc/95/58/16/1073955816.db2.gz QMKNOHHGKTWAFL-CQSZACIVSA-N 0 3 421.523 0.696 20 30 HCEDHN CN(CC(=O)NCCCCN1CCN(C)CC1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000106157407 1080121057 /nfs/dbraw/zinc/12/10/57/1080121057.db2.gz OOIMAIJTDOJTHP-UHFFFAOYSA-N 0 3 407.540 0.323 20 30 HCEDHN CN1CCN(CCCCNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1 ZINC000106157687 1080120925 /nfs/dbraw/zinc/12/09/25/1080120925.db2.gz ZJJDWACCLZVAPD-UHFFFAOYSA-N 0 3 407.540 0.636 20 30 HCEDHN CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)c1ccc2c(n1)n(C)c(=O)n(C)c2=O ZINC000107651436 1080245160 /nfs/dbraw/zinc/24/51/60/1080245160.db2.gz IWSINPHCYCJFCG-UHFFFAOYSA-N 0 3 420.473 0.708 20 30 HCEDHN C=CCNC(=O)c1cccc(S(=O)(=O)NCCCN2CCC[C@H](C(N)=O)C2)c1 ZINC000110844769 1080448763 /nfs/dbraw/zinc/44/87/63/1080448763.db2.gz KFUMHLYFLFPPCL-INIZCTEOSA-N 0 3 408.524 0.468 20 30 HCEDHN C=CCNC(=O)c1cccc(S(=O)(=O)NCCCN2CCC[C@@H](C(N)=O)C2)c1 ZINC000110844772 1080449180 /nfs/dbraw/zinc/44/91/80/1080449180.db2.gz KFUMHLYFLFPPCL-MRXNPFEDSA-N 0 3 408.524 0.468 20 30 HCEDHN Cn1c(=O)c(C#N)c(N2CCC[C@@H](CN3CCN(c4ccccn4)CC3)C2)n(C)c1=O ZINC000301117061 1080269000 /nfs/dbraw/zinc/26/90/00/1080269000.db2.gz OUGFFYPIMLXJNI-KRWDZBQOSA-N 0 3 423.521 0.389 20 30 HCEDHN Cn1c(=O)c(C#N)c(N2CCC[C@H](CN3CCN(c4ccccn4)CC3)C2)n(C)c1=O ZINC000301117062 1080268932 /nfs/dbraw/zinc/26/89/32/1080268932.db2.gz OUGFFYPIMLXJNI-QGZVFWFLSA-N 0 3 423.521 0.389 20 30 HCEDHN CC(C)(O)CN1CCN(c2ccc(C#N)c(N3CCN(CC(C)(C)O)CC3)n2)CC1 ZINC000302881067 1080332140 /nfs/dbraw/zinc/33/21/40/1080332140.db2.gz ITYBIWLSZAOVAM-UHFFFAOYSA-N 0 3 416.570 0.739 20 30 HCEDHN Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC[C@H](CN4CCOCC4)C3)CC2)o1 ZINC000303481575 1080348673 /nfs/dbraw/zinc/34/86/73/1080348673.db2.gz TUOPCQWIEJUUCU-GOSISDBHSA-N 0 3 416.526 0.548 20 30 HCEDHN Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC[C@@H](CN4CCOCC4)C3)CC2)o1 ZINC000303481577 1080348498 /nfs/dbraw/zinc/34/84/98/1080348498.db2.gz TUOPCQWIEJUUCU-SFHVURJKSA-N 0 3 416.526 0.548 20 30 HCEDHN N#Cc1ccc(O[C@@H]2CCN(CCC(=O)N3CCN(c4ncccn4)CC3)C2)nc1 ZINC000428772996 1074702388 /nfs/dbraw/zinc/70/23/88/1074702388.db2.gz OETUBQDVOVSIGE-GOSISDBHSA-N 0 3 407.478 0.935 20 30 HCEDHN N#Cc1ccc(O[C@H]2CCN(CCC(=O)N3CCN(c4ncccn4)CC3)C2)nc1 ZINC000428772997 1074702588 /nfs/dbraw/zinc/70/25/88/1074702588.db2.gz OETUBQDVOVSIGE-SFHVURJKSA-N 0 3 407.478 0.935 20 30 HCEDHN Cc1cc(NC(=O)C(=O)NC[C@H]2CN(Cc3ccccc3)CCCO2)nn1CCC#N ZINC000429776133 1074685381 /nfs/dbraw/zinc/68/53/81/1074685381.db2.gz RMMAPTBKERHZRQ-IBGZPJMESA-N 0 3 424.505 1.451 20 30 HCEDHN Cc1cc(NC(=O)C(=O)NC[C@@H]2CN(Cc3ccccc3)CCCO2)nn1CCC#N ZINC000429776136 1074685478 /nfs/dbraw/zinc/68/54/78/1074685478.db2.gz RMMAPTBKERHZRQ-LJQANCHMSA-N 0 3 424.505 1.451 20 30 HCEDHN N#CCCn1ccc(NC(=O)C(=O)NC[C@@H]2CN(Cc3ccccc3)CCCO2)n1 ZINC000429785033 1074689422 /nfs/dbraw/zinc/68/94/22/1074689422.db2.gz KFYMWGMXSMGLFX-GOSISDBHSA-N 0 3 410.478 1.143 20 30 HCEDHN N#CCCn1ccc(NC(=O)C(=O)NC[C@H]2CN(Cc3ccccc3)CCCO2)n1 ZINC000429785034 1074690192 /nfs/dbraw/zinc/69/01/92/1074690192.db2.gz KFYMWGMXSMGLFX-SFHVURJKSA-N 0 3 410.478 1.143 20 30 HCEDHN CN(C)CCN(C(=O)C(=O)Nc1ncn(Cc2ccc(C#N)cc2)n1)C1CCCC1 ZINC000429794540 1074683312 /nfs/dbraw/zinc/68/33/12/1074683312.db2.gz VRYRVENEKXHNKN-UHFFFAOYSA-N 0 3 409.494 1.469 20 30 HCEDHN N#Cc1cc(F)c(S(=O)(=O)[N-]CCCCN2CC[NH+](CCO)CC2)c(F)c1 ZINC000443259030 1075542993 /nfs/dbraw/zinc/54/29/93/1075542993.db2.gz YKNHYQAASXHPKF-UHFFFAOYSA-N 0 3 402.467 0.505 20 30 HCEDHN C[C@@H](O)C[C@@H]1CCCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000443873547 1077274286 /nfs/dbraw/zinc/27/42/86/1077274286.db2.gz CLTSKHIDZBZSIG-AEFFLSMTSA-N 0 3 420.535 0.626 20 30 HCEDHN C[C@H](O)C[C@H]1CCCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000443873548 1077274425 /nfs/dbraw/zinc/27/44/25/1077274425.db2.gz CLTSKHIDZBZSIG-FUHWJXTLSA-N 0 3 420.535 0.626 20 30 HCEDHN C[C@@H](O)C[C@H]1CCCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000443873549 1077274331 /nfs/dbraw/zinc/27/43/31/1077274331.db2.gz CLTSKHIDZBZSIG-SJLPKXTDSA-N 0 3 420.535 0.626 20 30 HCEDHN CNC(=O)Cn1cc(NC(=O)C(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)cn1 ZINC000445612185 1080357818 /nfs/dbraw/zinc/35/78/18/1080357818.db2.gz GPXMPILXIUCYHN-UHFFFAOYSA-N 0 3 411.466 0.030 20 30 HCEDHN CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)Nc1nc(CS(C)(=O)=O)no1 ZINC000462278980 1075325533 /nfs/dbraw/zinc/32/55/33/1075325533.db2.gz KBKVWLWLYYWZOK-UHFFFAOYSA-N 0 3 406.468 0.503 20 30 HCEDHN CC1(C)[C@@H](O)CCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000463229735 1075662052 /nfs/dbraw/zinc/66/20/52/1075662052.db2.gz OUMCDNNHEAEGAB-KRWDZBQOSA-N 0 3 406.508 0.236 20 30 HCEDHN CC1(C)[C@H](O)CCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000463229742 1075662040 /nfs/dbraw/zinc/66/20/40/1075662040.db2.gz OUMCDNNHEAEGAB-QGZVFWFLSA-N 0 3 406.508 0.236 20 30 HCEDHN C=C(C)CN1CCC(NC(=O)N2CCN(S(=O)(=O)Cc3ccon3)CC2)CC1 ZINC000465855122 1080395808 /nfs/dbraw/zinc/39/58/08/1080395808.db2.gz AJDSFUWEJAYWRW-UHFFFAOYSA-N 0 3 411.528 0.872 20 30 HCEDHN N#CCCN(CCC#N)C(=O)CN1C(=O)N[C@]2(CCN(Cc3ccccc3)C2)C1=O ZINC000466483832 1081216759 /nfs/dbraw/zinc/21/67/59/1081216759.db2.gz YCPYSVKMDIJOCM-NRFANRHFSA-N 0 3 408.462 0.839 20 30 HCEDHN N#CCCN(CCC#N)C(=O)CN1C(=O)N[C@@]2(CCN(Cc3ccccc3)C2)C1=O ZINC000466483833 1081216519 /nfs/dbraw/zinc/21/65/19/1081216519.db2.gz YCPYSVKMDIJOCM-OAQYLSRUSA-N 0 3 408.462 0.839 20 30 HCEDHN N#Cc1ccc2c(c1)N(C(=O)C(=O)NC[C@@H](O)CN1CCc3ccccc3C1)CC2 ZINC000487723071 1077359527 /nfs/dbraw/zinc/35/95/27/1077359527.db2.gz FMCUKXABLKNSSJ-HXUWFJFHSA-N 0 3 404.470 0.983 20 30 HCEDHN CN(CCCN1CCN(C)CC1)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O ZINC000488272971 1078612916 /nfs/dbraw/zinc/61/29/16/1078612916.db2.gz OSPUZRFYYOGUNX-FQEVSTJZSA-N 0 3 412.538 0.938 20 30 HCEDHN N#Cc1ccc(O[C@H]2CCN(C(=O)NCCCCN3CCN(CCO)CC3)C2)nc1 ZINC000489044416 1080665705 /nfs/dbraw/zinc/66/57/05/1080665705.db2.gz RQBYYRDWZBZLSE-IBGZPJMESA-N 0 3 416.526 0.506 20 30 HCEDHN N#Cc1ccc(O[C@@H]2CCN(C(=O)NCCCCN3CCN(CCO)CC3)C2)nc1 ZINC000489044435 1080665629 /nfs/dbraw/zinc/66/56/29/1080665629.db2.gz RQBYYRDWZBZLSE-LJQANCHMSA-N 0 3 416.526 0.506 20 30 HCEDHN CN1CCC[C@H]1C(=O)N1CCN(C(=O)C(=O)Nc2ccc(C#N)cc2Cl)CC1 ZINC000491528462 1077237671 /nfs/dbraw/zinc/23/76/71/1077237671.db2.gz DRYHFPKNJWOASC-INIZCTEOSA-N 0 3 403.870 0.915 20 30 HCEDHN CN1CCC[C@@H]1C(=O)N1CCN(C(=O)C(=O)Nc2ccc(C#N)cc2Cl)CC1 ZINC000491528463 1077237771 /nfs/dbraw/zinc/23/77/71/1077237771.db2.gz DRYHFPKNJWOASC-MRXNPFEDSA-N 0 3 403.870 0.915 20 30 HCEDHN CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C[C@@H]1CCOC1 ZINC000494565466 1077558351 /nfs/dbraw/zinc/55/83/51/1077558351.db2.gz SRDFGCOCEUWHOX-INIZCTEOSA-N 0 3 406.508 0.359 20 30 HCEDHN CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C[C@H]1CCOC1 ZINC000494565467 1077558505 /nfs/dbraw/zinc/55/85/05/1077558505.db2.gz SRDFGCOCEUWHOX-MRXNPFEDSA-N 0 3 406.508 0.359 20 30 HCEDHN Cc1nc(C#N)c(N2CCN(C(=O)CN3CCN(C[C@@H]4CCOC4)CC3)CC2)o1 ZINC000494718438 1077597913 /nfs/dbraw/zinc/59/79/13/1077597913.db2.gz OKRLWFNDAPYSCW-KRWDZBQOSA-N 0 3 402.499 0.157 20 30 HCEDHN Cc1nc(C#N)c(N2CCN(C(=O)CN3CCN(C[C@H]4CCOC4)CC3)CC2)o1 ZINC000494718444 1077597832 /nfs/dbraw/zinc/59/78/32/1077597832.db2.gz OKRLWFNDAPYSCW-QGZVFWFLSA-N 0 3 402.499 0.157 20 30 HCEDHN C=CCN1CCC(NC(=O)C(=O)Nc2ccc3c(c2)CCN3C(=O)COC)CC1 ZINC000494829035 1077651151 /nfs/dbraw/zinc/65/11/51/1077651151.db2.gz KFOBIBUXWSIPMA-UHFFFAOYSA-N 0 3 400.479 0.927 20 30 HCEDHN CCN1CCN(C[C@@H](C)CNC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000495566067 1077845685 /nfs/dbraw/zinc/84/56/85/1077845685.db2.gz UDSWXMUXNKLKDV-KRWDZBQOSA-N 0 3 421.567 0.569 20 30 HCEDHN CCN1CCN(C[C@H](C)CNC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000495566068 1077845733 /nfs/dbraw/zinc/84/57/33/1077845733.db2.gz UDSWXMUXNKLKDV-QGZVFWFLSA-N 0 3 421.567 0.569 20 30 HCEDHN C[C@@H](CNC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)CN1CCN(C)CC1 ZINC000495696830 1077864715 /nfs/dbraw/zinc/86/47/15/1077864715.db2.gz NWWRRRYHQDLUKW-INIZCTEOSA-N 0 3 407.540 0.178 20 30 HCEDHN C[C@H](CNC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)CN1CCN(C)CC1 ZINC000495696831 1077864741 /nfs/dbraw/zinc/86/47/41/1077864741.db2.gz NWWRRRYHQDLUKW-MRXNPFEDSA-N 0 3 407.540 0.178 20 30 HCEDHN CN1CCN(CCNC(=O)C(=O)N2CCN(c3ccccc3C#N)CC2)CC1(C)C ZINC000496395883 1078068546 /nfs/dbraw/zinc/06/85/46/1078068546.db2.gz QRMPEOFYDWUGFM-UHFFFAOYSA-N 0 3 412.538 0.349 20 30 HCEDHN C=CCN1CCC(NC(=O)NCc2ccccc2S(=O)(=O)N(C)CCO)CC1 ZINC000497706939 1078310517 /nfs/dbraw/zinc/31/05/17/1078310517.db2.gz XOYOCKXQWKWQKQ-UHFFFAOYSA-N 0 3 410.540 0.749 20 30 HCEDHN CCN1CCN(C[C@@H](C)CNC(=O)c2ccc(C)c(S(=O)(=O)NCC#N)c2)CC1 ZINC000498421050 1078579946 /nfs/dbraw/zinc/57/99/46/1078579946.db2.gz DWLHFVKIYJGLQM-INIZCTEOSA-N 0 3 421.567 0.800 20 30 HCEDHN CCN1CCN(C[C@@H](C)CNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1 ZINC000498434923 1078605456 /nfs/dbraw/zinc/60/54/56/1078605456.db2.gz LUPVKALEAQTIIA-KRWDZBQOSA-N 0 3 421.567 0.882 20 30 HCEDHN CCN1CCN(C[C@H](C)CNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1 ZINC000498434924 1078605377 /nfs/dbraw/zinc/60/53/77/1078605377.db2.gz LUPVKALEAQTIIA-QGZVFWFLSA-N 0 3 421.567 0.882 20 30 HCEDHN CCN1CCN([C@@H](C)CNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1 ZINC000498504875 1078667792 /nfs/dbraw/zinc/66/77/92/1078667792.db2.gz KPNXDZXSKZHTCR-INIZCTEOSA-N 0 3 407.540 0.634 20 30 HCEDHN CCN1CCN([C@H](C)CNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1 ZINC000498504880 1078667823 /nfs/dbraw/zinc/66/78/23/1078667823.db2.gz KPNXDZXSKZHTCR-MRXNPFEDSA-N 0 3 407.540 0.634 20 30 HCEDHN CCN1CCN([C@@H](C)CNC(=O)c2ccc(C)c(S(=O)(=O)NCC#N)c2)CC1 ZINC000498513045 1078687879 /nfs/dbraw/zinc/68/78/79/1078687879.db2.gz FZMOIBPLFTVOLG-INIZCTEOSA-N 0 3 407.540 0.553 20 30 HCEDHN CCN1CCN([C@H](C)CNC(=O)c2ccc(C)c(S(=O)(=O)NCC#N)c2)CC1 ZINC000498513046 1078688691 /nfs/dbraw/zinc/68/86/91/1078688691.db2.gz FZMOIBPLFTVOLG-MRXNPFEDSA-N 0 3 407.540 0.553 20 30 HCEDHN C=CCNC(=O)NC(=O)CN1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1 ZINC000498571730 1078732399 /nfs/dbraw/zinc/73/23/99/1078732399.db2.gz RWKYRTMCMSFQQE-GOSISDBHSA-N 0 3 400.527 0.927 20 30 HCEDHN C=CCNC(=O)NC(=O)CN1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1 ZINC000498571731 1078732264 /nfs/dbraw/zinc/73/22/64/1078732264.db2.gz RWKYRTMCMSFQQE-SFHVURJKSA-N 0 3 400.527 0.927 20 30 HCEDHN C[C@@H]1CCCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[C@H]1CO ZINC000498989391 1078995195 /nfs/dbraw/zinc/99/51/95/1078995195.db2.gz FRGORIYUQOJDBD-AEFFLSMTSA-N 0 3 420.535 0.484 20 30 HCEDHN C[C@H]1CCCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[C@@H]1CO ZINC000498989392 1078995091 /nfs/dbraw/zinc/99/50/91/1078995091.db2.gz FRGORIYUQOJDBD-FUHWJXTLSA-N 0 3 420.535 0.484 20 30 HCEDHN C[C@@H]1CCCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[C@@H]1CO ZINC000498989393 1078996906 /nfs/dbraw/zinc/99/69/06/1078996906.db2.gz FRGORIYUQOJDBD-SJLPKXTDSA-N 0 3 420.535 0.484 20 30 HCEDHN C[C@H]1CCCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[C@H]1CO ZINC000498989394 1078996879 /nfs/dbraw/zinc/99/68/79/1078996879.db2.gz FRGORIYUQOJDBD-WMZOPIPTSA-N 0 3 420.535 0.484 20 30 HCEDHN C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(CN3CCN(CC)CC3)cc2)C1=O ZINC000499036421 1079017740 /nfs/dbraw/zinc/01/77/40/1079017740.db2.gz FOTKENGNCCGQML-UHFFFAOYSA-N 0 3 413.478 0.739 20 30 HCEDHN C=CCN1CCC(NC(=O)C(=O)Nc2ccc(F)c(S(=O)(=O)N(C)C)c2)CC1 ZINC000499074430 1079030877 /nfs/dbraw/zinc/03/08/77/1079030877.db2.gz KEDHQSDQPJMFOA-UHFFFAOYSA-N 0 3 412.487 0.781 20 30 HCEDHN COC[C@H]1CCCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000499111215 1079044578 /nfs/dbraw/zinc/04/45/78/1079044578.db2.gz MVTGJLIKIMGJAN-KRWDZBQOSA-N 0 3 420.535 0.750 20 30 HCEDHN COC[C@@H]1CCCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000499111216 1079044611 /nfs/dbraw/zinc/04/46/11/1079044611.db2.gz MVTGJLIKIMGJAN-QGZVFWFLSA-N 0 3 420.535 0.750 20 30 HCEDHN C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccc(CN3CCN(C)CC3)cc2)C1=O ZINC000499147379 1079058899 /nfs/dbraw/zinc/05/88/99/1079058899.db2.gz QAJRDCAGCWABSI-UHFFFAOYSA-N 0 3 413.478 0.027 20 30 HCEDHN C=CCN1C(=O)C(=O)N(CC(=O)NC[C@@H](c2ccc(OC)cc2)N2CCCC2)C1=O ZINC000499150287 1079060954 /nfs/dbraw/zinc/06/09/54/1079060954.db2.gz VXZYBTNMBABMIR-KRWDZBQOSA-N 0 3 414.462 0.925 20 30 HCEDHN C=CCN1C(=O)C(=O)N(CC(=O)NC[C@H](c2ccc(OC)cc2)N2CCCC2)C1=O ZINC000499150289 1079061454 /nfs/dbraw/zinc/06/14/54/1079061454.db2.gz VXZYBTNMBABMIR-QGZVFWFLSA-N 0 3 414.462 0.925 20 30 HCEDHN CN(C)CCN(C[C@@H]1CCCO1)C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1 ZINC000499932773 1081312874 /nfs/dbraw/zinc/31/28/74/1081312874.db2.gz UBRJUBUQIPXCJN-KRWDZBQOSA-N 0 3 408.524 0.748 20 30 HCEDHN CN(C)CCN(C[C@H]1CCCO1)C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1 ZINC000499932774 1081312898 /nfs/dbraw/zinc/31/28/98/1081312898.db2.gz UBRJUBUQIPXCJN-QGZVFWFLSA-N 0 3 408.524 0.748 20 30 HCEDHN C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(CN2CCOCC2)CC1 ZINC000508880057 1077573812 /nfs/dbraw/zinc/57/38/12/1077573812.db2.gz JRBLORJVVBEIGC-HNNXBMFYSA-N 0 3 412.560 0.623 20 30 HCEDHN C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(CN2CCOCC2)CC1 ZINC000508880059 1077573924 /nfs/dbraw/zinc/57/39/24/1077573924.db2.gz JRBLORJVVBEIGC-OAHLLOKOSA-N 0 3 412.560 0.623 20 30 HCEDHN C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C)[C@@H](C(C)C)C1 ZINC000508885590 1078008826 /nfs/dbraw/zinc/00/88/26/1078008826.db2.gz RGYCTGPITZRMNF-CVEARBPZSA-N 0 3 412.560 0.573 20 30 HCEDHN C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C)[C@H](C(C)C)C1 ZINC000508885591 1078008704 /nfs/dbraw/zinc/00/87/04/1078008704.db2.gz RGYCTGPITZRMNF-HOTGVXAUSA-N 0 3 412.560 0.573 20 30 HCEDHN C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C)[C@@H](C(C)C)C1 ZINC000508885592 1078008770 /nfs/dbraw/zinc/00/87/70/1078008770.db2.gz RGYCTGPITZRMNF-HZPDHXFCSA-N 0 3 412.560 0.573 20 30 HCEDHN C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C)[C@H](C(C)C)C1 ZINC000508885593 1078008892 /nfs/dbraw/zinc/00/88/92/1078008892.db2.gz RGYCTGPITZRMNF-JKSUJKDBSA-N 0 3 412.560 0.573 20 30 HCEDHN C=CCn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)CN2CCCC2)CC1 ZINC000508896849 1080266511 /nfs/dbraw/zinc/26/65/11/1080266511.db2.gz UVNMGQUBMYAKIB-UHFFFAOYSA-N 0 3 401.515 0.445 20 30 HCEDHN C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(CC2CCOCC2)CC1 ZINC000508939204 1081300178 /nfs/dbraw/zinc/30/01/78/1081300178.db2.gz RFMZYFFEZMIPJX-HNNXBMFYSA-N 0 3 412.560 0.623 20 30 HCEDHN C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(CC2CCOCC2)CC1 ZINC000508939205 1081300040 /nfs/dbraw/zinc/30/00/40/1081300040.db2.gz RFMZYFFEZMIPJX-OAHLLOKOSA-N 0 3 412.560 0.623 20 30 HCEDHN Cc1cnn([C@H]2CCN(Cc3ccccc3)C2)c1NC(=O)C(=O)NCC(=O)NCC#N ZINC000508942984 1081305793 /nfs/dbraw/zinc/30/57/93/1081305793.db2.gz VBWQYPPZVDUMKU-KRWDZBQOSA-N 0 3 423.477 0.333 20 30 HCEDHN Cc1cnn([C@@H]2CCN(Cc3ccccc3)C2)c1NC(=O)C(=O)NCC(=O)NCC#N ZINC000508942985 1081305924 /nfs/dbraw/zinc/30/59/24/1081305924.db2.gz VBWQYPPZVDUMKU-QGZVFWFLSA-N 0 3 423.477 0.333 20 30 HCEDHN Cc1cc(NC(=O)C(=O)NCC(=O)NCC#N)n([C@H]2CCN(Cc3ccccc3)C2)n1 ZINC000508943850 1081304949 /nfs/dbraw/zinc/30/49/49/1081304949.db2.gz WIVIHMRSUMEWQO-KRWDZBQOSA-N 0 3 423.477 0.333 20 30 HCEDHN Cc1cc(NC(=O)C(=O)NCC(=O)NCC#N)n([C@@H]2CCN(Cc3ccccc3)C2)n1 ZINC000508943851 1081304860 /nfs/dbraw/zinc/30/48/60/1081304860.db2.gz WIVIHMRSUMEWQO-QGZVFWFLSA-N 0 3 423.477 0.333 20 30 HCEDHN C=CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)CN(CC)CC)CC1 ZINC000508944177 1081308721 /nfs/dbraw/zinc/30/87/21/1081308721.db2.gz BWLINWLPGSRFQL-INIZCTEOSA-N 0 3 424.571 0.357 20 30 HCEDHN C=CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)CN(CC)CC)CC1 ZINC000508944178 1081308612 /nfs/dbraw/zinc/30/86/12/1081308612.db2.gz BWLINWLPGSRFQL-MRXNPFEDSA-N 0 3 424.571 0.357 20 30 HCEDHN C=CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)CN2CCCC2)CC1 ZINC000508945079 1081310034 /nfs/dbraw/zinc/31/00/34/1081310034.db2.gz IVZZAJGRXXIVJN-INIZCTEOSA-N 0 3 422.555 0.111 20 30 HCEDHN C=CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)CN2CCCC2)CC1 ZINC000508945080 1081310000 /nfs/dbraw/zinc/31/00/00/1081310000.db2.gz IVZZAJGRXXIVJN-MRXNPFEDSA-N 0 3 422.555 0.111 20 30 HCEDHN Cc1cc(NC(=O)C(=O)NCC(=O)NCC#N)cc(N2CCN(C(C)C)CC2)c1 ZINC000508945561 1081309453 /nfs/dbraw/zinc/30/94/53/1081309453.db2.gz DFLPDGMDXGILFL-UHFFFAOYSA-N 0 3 400.483 0.220 20 30 HCEDHN C=CCn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)CN(CC)CC)CC1 ZINC000508946820 1081307421 /nfs/dbraw/zinc/30/74/21/1081307421.db2.gz VENNWEJPJVCUBE-UHFFFAOYSA-N 0 3 403.531 0.691 20 30 HCEDHN CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C ZINC000508961966 1081330900 /nfs/dbraw/zinc/33/09/00/1081330900.db2.gz FCJMWJAYIWXHES-UHFFFAOYSA-N 0 3 420.473 0.708 20 30 HCEDHN C=CCn1c(C(=O)Nc2ccccn2)nnc1N1CCN(C(=O)CN2CCCC2)CC1 ZINC000509002107 1081352284 /nfs/dbraw/zinc/35/22/84/1081352284.db2.gz PZYJCNJZCNTWEY-UHFFFAOYSA-N 0 3 424.509 0.856 20 30 HCEDHN COCCCN(C)CCNC(=O)C(=O)N1CCN(c2ccc(C#N)cc2F)CC1 ZINC000509715512 1074691548 /nfs/dbraw/zinc/69/15/48/1074691548.db2.gz ORQXWMUZDUNYSY-UHFFFAOYSA-N 0 3 405.474 0.430 20 30 HCEDHN COCCCN(C)CCNC(=O)C(=O)N1CCN(c2ccc(C#N)cc2Cl)CC1 ZINC000509717593 1074692656 /nfs/dbraw/zinc/69/26/56/1074692656.db2.gz VPQLASHILDYBKO-UHFFFAOYSA-N 0 3 421.929 0.945 20 30 HCEDHN COCCCN(C)CCNC(=O)C(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1 ZINC000509720057 1074682046 /nfs/dbraw/zinc/68/20/46/1074682046.db2.gz IRSNJANMEGRVFQ-IBGZPJMESA-N 0 3 401.511 0.307 20 30 HCEDHN COCCCN(C)CCNC(=O)C(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1 ZINC000509720059 1074682090 /nfs/dbraw/zinc/68/20/90/1074682090.db2.gz IRSNJANMEGRVFQ-LJQANCHMSA-N 0 3 401.511 0.307 20 30 HCEDHN COCCCN(C)CCNC(=O)C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000509722159 1074683677 /nfs/dbraw/zinc/68/36/77/1074683677.db2.gz PLCZUCQDBVKIQG-UHFFFAOYSA-N 0 3 415.538 0.677 20 30 HCEDHN CNC(=O)C(C#N)=c1sc(=Cc2cc(F)cc(F)c2)c(=O)n1C1CCN(C)CC1 ZINC000534400764 1074612478 /nfs/dbraw/zinc/61/24/78/1074612478.db2.gz AEDGJNRQWMCZQA-UHFFFAOYSA-N 0 3 418.469 0.704 20 30 HCEDHN CN(C)CCn1cc(NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)ccc1=O ZINC000534491652 1074631228 /nfs/dbraw/zinc/63/12/28/1074631228.db2.gz LHPGDIBJFFWOIE-UHFFFAOYSA-N 0 3 417.491 0.541 20 30 HCEDHN C=CCN1CCC(NC(=O)C(=O)Nc2ccc(S(=O)(=O)N(C)C)c(OC)c2)CC1 ZINC000534549398 1074650027 /nfs/dbraw/zinc/65/00/27/1074650027.db2.gz GWYROSLPCYGCLK-UHFFFAOYSA-N 0 3 424.523 0.651 20 30 HCEDHN C[NH2+]CCCc1[nH]nc(NC(=O)Cn2cc(Br)c(=O)[n-]c2=O)c1C#N ZINC000534790926 1074704374 /nfs/dbraw/zinc/70/43/74/1074704374.db2.gz DEJTYIJQIFBFJX-UHFFFAOYSA-N 0 3 410.232 0.097 20 30 HCEDHN C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)Nc1ccc(=O)n(CCN(C)C)c1 ZINC000535250183 1074771856 /nfs/dbraw/zinc/77/18/56/1074771856.db2.gz GCRSNPKLNYKZAO-AWEZNQCLSA-N 0 3 417.491 0.587 20 30 HCEDHN C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)Nc1ccc(=O)n(CCN(C)C)c1 ZINC000535250204 1074771931 /nfs/dbraw/zinc/77/19/31/1074771931.db2.gz GCRSNPKLNYKZAO-CQSZACIVSA-N 0 3 417.491 0.587 20 30 HCEDHN C=CCNC(=O)CNC(=O)C(=O)Nc1cc(C)nn1[C@@H]1CCN(Cc2ccccc2)C1 ZINC000539690874 1075428539 /nfs/dbraw/zinc/42/85/39/1075428539.db2.gz XFWRAXOOXYTLJG-GOSISDBHSA-N 0 3 424.505 0.995 20 30 HCEDHN C=CCNC(=O)CNC(=O)C(=O)Nc1cc(C)nn1[C@H]1CCN(Cc2ccccc2)C1 ZINC000539690879 1075428520 /nfs/dbraw/zinc/42/85/20/1075428520.db2.gz XFWRAXOOXYTLJG-SFHVURJKSA-N 0 3 424.505 0.995 20 30 HCEDHN CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CC[C@H](N3CCN(C(C)C)CC3)C2)CC1 ZINC000540347154 1075636037 /nfs/dbraw/zinc/63/60/37/1075636037.db2.gz WIARRPISBFLCFY-LEWJYISDSA-N 0 3 404.603 0.779 20 30 HCEDHN CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CC[C@@H](N3CCN(C(C)C)CC3)C2)CC1 ZINC000540347155 1075636136 /nfs/dbraw/zinc/63/61/36/1075636136.db2.gz WIARRPISBFLCFY-NHCUHLMSSA-N 0 3 404.603 0.779 20 30 HCEDHN CC(C)[C@H](C#N)N1CCN(C(=O)CN2CC[C@@H](N3CCN(C(C)C)CC3)C2)CC1 ZINC000540347156 1075636159 /nfs/dbraw/zinc/63/61/59/1075636159.db2.gz WIARRPISBFLCFY-RTWAWAEBSA-N 0 3 404.603 0.779 20 30 HCEDHN CC(C)[C@H](C#N)N1CCN(C(=O)CN2CC[C@H](N3CCN(C(C)C)CC3)C2)CC1 ZINC000540347157 1075636113 /nfs/dbraw/zinc/63/61/13/1075636113.db2.gz WIARRPISBFLCFY-SFTDATJTSA-N 0 3 404.603 0.779 20 30 HCEDHN C=CC[C@H](CO)CNC(=O)C(=O)Nc1cccc(CN2CCC(C(N)=O)CC2)c1 ZINC000540370085 1075637549 /nfs/dbraw/zinc/63/75/49/1075637549.db2.gz MTEAXXOMSLNPAK-INIZCTEOSA-N 0 3 402.495 0.623 20 30 HCEDHN C=CC[C@@H](CO)CNC(=O)C(=O)Nc1cccc(CN2CCC(C(N)=O)CC2)c1 ZINC000540370086 1075637922 /nfs/dbraw/zinc/63/79/22/1075637922.db2.gz MTEAXXOMSLNPAK-MRXNPFEDSA-N 0 3 402.495 0.623 20 30 HCEDHN CCCCN(CCCO)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000540480948 1075682065 /nfs/dbraw/zinc/68/20/65/1075682065.db2.gz RXMLKNOEPMEUPS-UHFFFAOYSA-N 0 3 422.551 0.876 20 30 HCEDHN COCCOc1ccc(C#N)cc1NC(=O)C(=O)NC1CCN(CCOC)CC1 ZINC000541368019 1075879863 /nfs/dbraw/zinc/87/98/63/1075879863.db2.gz QAALLLRHKPZLBI-UHFFFAOYSA-N 0 3 404.467 0.749 20 30 HCEDHN C=CCN1CCC(NC(=O)C(=O)Nc2cccc3c2CCN3C(=O)COC)CC1 ZINC000542627651 1079029070 /nfs/dbraw/zinc/02/90/70/1079029070.db2.gz PSAXLYRQGBXNGJ-UHFFFAOYSA-N 0 3 400.479 0.927 20 30 HCEDHN C=CCN1CCC(NC(=O)C(=O)Nc2ccc(S(=O)(=O)NC3CC3)cc2)CC1 ZINC000542628286 1079029301 /nfs/dbraw/zinc/02/93/01/1079029301.db2.gz PQLVTUISZYQSQI-UHFFFAOYSA-N 0 3 406.508 0.832 20 30 HCEDHN COCCN(CCN(C)C)C(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2F)n1 ZINC000542992925 1080757879 /nfs/dbraw/zinc/75/78/79/1080757879.db2.gz RFZMFELQKWPPIH-UHFFFAOYSA-N 0 3 402.430 0.858 20 30 HCEDHN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2C[C@@H]3CC[C@H](O)[C@H]3C2)CC1 ZINC000543182273 1081024434 /nfs/dbraw/zinc/02/44/34/1081024434.db2.gz XGKGZNXCEFYJKX-BZSNNMDCSA-N 0 3 418.519 0.094 20 30 HCEDHN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2C[C@@H]3CC[C@H](O)[C@@H]3C2)CC1 ZINC000543182274 1081024331 /nfs/dbraw/zinc/02/43/31/1081024331.db2.gz XGKGZNXCEFYJKX-KSZLIROESA-N 0 3 418.519 0.094 20 30 HCEDHN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2C[C@@H]3CC[C@@H](O)[C@H]3C2)CC1 ZINC000543182275 1081024621 /nfs/dbraw/zinc/02/46/21/1081024621.db2.gz XGKGZNXCEFYJKX-OKZBNKHCSA-N 0 3 418.519 0.094 20 30 HCEDHN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2C[C@@H]3CC[C@@H](O)[C@@H]3C2)CC1 ZINC000543182276 1081024687 /nfs/dbraw/zinc/02/46/87/1081024687.db2.gz XGKGZNXCEFYJKX-RCCFBDPRSA-N 0 3 418.519 0.094 20 30 HCEDHN COCCOc1ccc(C#N)cc1NC(=O)C(=O)NC[C@H](C)CN1CCN(C)CC1 ZINC000543221811 1081053021 /nfs/dbraw/zinc/05/30/21/1081053021.db2.gz IJXPPNMXBYAMHC-INIZCTEOSA-N 0 3 417.510 0.522 20 30 HCEDHN COCCOc1ccc(C#N)cc1NC(=O)C(=O)NC[C@@H](C)CN1CCN(C)CC1 ZINC000543221816 1081052968 /nfs/dbraw/zinc/05/29/68/1081052968.db2.gz IJXPPNMXBYAMHC-MRXNPFEDSA-N 0 3 417.510 0.522 20 30 HCEDHN CCN1CCN([C@@H](C)CNC(=O)C(=O)Nc2cc(C#N)ccc2OCCOC)CC1 ZINC000543240312 1081060535 /nfs/dbraw/zinc/06/05/35/1081060535.db2.gz SDWQPRWOAVEHFH-INIZCTEOSA-N 0 3 417.510 0.664 20 30 HCEDHN CCN1CCN([C@H](C)CNC(=O)C(=O)Nc2cc(C#N)ccc2OCCOC)CC1 ZINC000543240318 1081060507 /nfs/dbraw/zinc/06/05/07/1081060507.db2.gz SDWQPRWOAVEHFH-MRXNPFEDSA-N 0 3 417.510 0.664 20 30 HCEDHN CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)NCC(C)(C)N1CCOCC1 ZINC000549984809 1077275080 /nfs/dbraw/zinc/27/50/80/1077275080.db2.gz GQZKDRRHMTVSAN-UHFFFAOYSA-N 0 3 415.538 0.675 20 30 HCEDHN COCCN(C)CCN1C[C@@H](NC(=O)c2ccn(-c3cccc(C#N)c3)n2)CC1=O ZINC000552106892 1079398332 /nfs/dbraw/zinc/39/83/32/1079398332.db2.gz UNMOXJGVFYRXDV-KRWDZBQOSA-N 0 3 410.478 0.653 20 30 HCEDHN CC(=O)N1CCC(CNC(=O)C(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)CC1 ZINC000553218816 1080037868 /nfs/dbraw/zinc/03/78/68/1080037868.db2.gz GVVVXBZAUNHKAN-UHFFFAOYSA-N 0 3 413.522 0.823 20 30 HCEDHN CCN1CCCC[C@@H]1CNC(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O ZINC000553355472 1080060375 /nfs/dbraw/zinc/06/03/75/1080060375.db2.gz DMWOLBVFOUSSNF-RTBURBONSA-N 0 3 411.506 0.766 20 30 HCEDHN C[C@@H](NC(=O)C(=O)N(CCN(C)C)Cc1ccc(C#N)cc1)[C@@H](C)N1CCOCC1 ZINC000553618237 1080107126 /nfs/dbraw/zinc/10/71/26/1080107126.db2.gz OGWMJHOTJGUAAO-QZTJIDSGSA-N 0 3 415.538 0.674 20 30 HCEDHN C[C@H](NC(=O)C(=O)N(CCN(C)C)Cc1ccc(C#N)cc1)[C@H](C)N1CCOCC1 ZINC000553618238 1080106131 /nfs/dbraw/zinc/10/61/31/1080106131.db2.gz OGWMJHOTJGUAAO-ROUUACIJSA-N 0 3 415.538 0.674 20 30 HCEDHN C[C@H]([C@H](C)NC(=O)C(=O)N(CCN(C)C)Cc1ccc(C#N)cc1)N1CCOCC1 ZINC000553618239 1080107318 /nfs/dbraw/zinc/10/73/18/1080107318.db2.gz OGWMJHOTJGUAAO-ZWKOTPCHSA-N 0 3 415.538 0.674 20 30 HCEDHN CC[C@H]1CCCCN1CCNC(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1 ZINC000554231992 1080309968 /nfs/dbraw/zinc/30/99/68/1080309968.db2.gz AHENRBXQNKUULU-KRWDZBQOSA-N 0 3 415.542 0.630 20 30 HCEDHN CC[C@@H]1CCCCN1CCNC(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1 ZINC000554231993 1080311083 /nfs/dbraw/zinc/31/10/83/1080311083.db2.gz AHENRBXQNKUULU-QGZVFWFLSA-N 0 3 415.542 0.630 20 30 HCEDHN N#Cc1ncn(CCNC(=O)N2CCC[C@H](CN3CCN(c4ccccn4)CC3)C2)n1 ZINC000554291684 1080313067 /nfs/dbraw/zinc/31/30/67/1080313067.db2.gz CXMLKZCXOXWYSF-GOSISDBHSA-N 0 3 423.525 0.789 20 30 HCEDHN CN(C)CCN(CC(=O)OC(C)(C)C)C(=O)CNS(=O)(=O)c1ccc(C#N)cc1 ZINC000555000118 1080891264 /nfs/dbraw/zinc/89/12/64/1080891264.db2.gz SKCDDDIUSPWKIU-UHFFFAOYSA-N 0 3 424.523 0.568 20 30 HCEDHN CC1CCN(CCNC(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1 ZINC000556071922 1078406599 /nfs/dbraw/zinc/40/65/99/1078406599.db2.gz XTVRRYCOJBFEHW-IBGZPJMESA-N 0 3 411.506 0.623 20 30 HCEDHN CC1CCN(CCNC(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1 ZINC000556071923 1078406520 /nfs/dbraw/zinc/40/65/20/1078406520.db2.gz XTVRRYCOJBFEHW-LJQANCHMSA-N 0 3 411.506 0.623 20 30 HCEDHN Cc1nn(C)c(N2CCN(C(=O)C(=O)NCCN3CCC[C@H](C)C3)CC2)c1C#N ZINC000556083314 1078423505 /nfs/dbraw/zinc/42/35/05/1078423505.db2.gz AVUIQXAWCXLYDJ-HNNXBMFYSA-N 0 3 401.515 0.097 20 30 HCEDHN Cc1nn(C)c(N2CCN(C(=O)C(=O)NCCN3CCC[C@@H](C)C3)CC2)c1C#N ZINC000556083315 1078423428 /nfs/dbraw/zinc/42/34/28/1078423428.db2.gz AVUIQXAWCXLYDJ-OAHLLOKOSA-N 0 3 401.515 0.097 20 30 HCEDHN C=CCN1CCC(NC(=O)C(=O)NCCN2CCN(c3ccc(F)cc3)CC2)CC1 ZINC000556192666 1078505915 /nfs/dbraw/zinc/50/59/15/1078505915.db2.gz CHXJQMKSDNSOER-UHFFFAOYSA-N 0 3 417.529 0.831 20 30 HCEDHN CN(C)[C@]1(CNC(=O)C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)CCSC1 ZINC000556204894 1078517638 /nfs/dbraw/zinc/51/76/38/1078517638.db2.gz NLZAYOIGYWVVMP-FQEVSTJZSA-N 0 3 419.526 0.899 20 30 HCEDHN CN(C)[C@@]1(CNC(=O)C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)CCSC1 ZINC000556204895 1078517369 /nfs/dbraw/zinc/51/73/69/1078517369.db2.gz NLZAYOIGYWVVMP-HXUWFJFHSA-N 0 3 419.526 0.899 20 30 HCEDHN C=CCN(CC=C)[C@H](CNC(=O)C(=O)N1CCN(c2cnn(C)c2)C(=O)C1)C(C)C ZINC000556205623 1078518683 /nfs/dbraw/zinc/51/86/83/1078518683.db2.gz GGNSEBKICBVQJR-GOSISDBHSA-N 0 3 416.526 0.410 20 30 HCEDHN C=CCN(CC=C)[C@@H](CNC(=O)C(=O)N1CCN(c2cnn(C)c2)C(=O)C1)C(C)C ZINC000556205624 1078518605 /nfs/dbraw/zinc/51/86/05/1078518605.db2.gz GGNSEBKICBVQJR-SFHVURJKSA-N 0 3 416.526 0.410 20 30 HCEDHN CN(C)[C@@]1(CNC(=O)C(=O)N2CCN(c3ccc(C#N)cn3)CC2)CCSC1 ZINC000556209555 1078533938 /nfs/dbraw/zinc/53/39/38/1078533938.db2.gz YFJHKOQHWNIXDO-LJQANCHMSA-N 0 3 402.524 0.155 20 30 HCEDHN Cc1cc(NC(=O)C(=O)NC[C@@H](O)CN2CCc3ccccc3C2)n(CCC#N)n1 ZINC000556681430 1078905565 /nfs/dbraw/zinc/90/55/65/1078905565.db2.gz XUZWDJNIWUTVTD-GOSISDBHSA-N 0 3 410.478 0.579 20 30 HCEDHN CN(C)[C@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C[C@@H]1O ZINC000556975322 1079059312 /nfs/dbraw/zinc/05/93/12/1079059312.db2.gz SNLQEWNDVVOVON-ROUUACIJSA-N 0 3 406.508 0.092 20 30 HCEDHN CNC(=O)C1CCC(NC(=O)C(=O)N(CCN(C)C)Cc2ccc(C#N)cc2)CC1 ZINC000557000277 1079076864 /nfs/dbraw/zinc/07/68/64/1079076864.db2.gz WLYWXWVLUUEKGK-UHFFFAOYSA-N 0 3 413.522 0.869 20 30 HCEDHN C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C)C(=O)NCCN2CCCCC2)cc1 ZINC000557026495 1079090876 /nfs/dbraw/zinc/09/08/76/1079090876.db2.gz HCDYVSZUIMCXGP-MRXNPFEDSA-N 0 3 422.551 0.871 20 30 HCEDHN CCN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C[C@@H]1CCOC1 ZINC000603854797 1073644794 /nfs/dbraw/zinc/64/47/94/1073644794.db2.gz VPNAAXVVQNVLMR-KRWDZBQOSA-N 0 3 420.535 0.750 20 30 HCEDHN CCN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C[C@H]1CCOC1 ZINC000603854800 1073644700 /nfs/dbraw/zinc/64/47/00/1073644700.db2.gz VPNAAXVVQNVLMR-QGZVFWFLSA-N 0 3 420.535 0.750 20 30 HCEDHN CNC(=O)C(C#N)=c1sc(=Cc2ccc(OC)cc2)c(=O)n1C1CCN(C)CC1 ZINC000604434296 1073806611 /nfs/dbraw/zinc/80/66/11/1073806611.db2.gz UNRJAGYPOUTUFL-UHFFFAOYSA-N 0 3 412.515 0.434 20 30 HCEDHN CNC(=O)C(C#N)=c1sc(=Cc2ccc(C)s2)c(=O)n1C1CCN(C)CC1 ZINC000604434307 1073806751 /nfs/dbraw/zinc/80/67/51/1073806751.db2.gz OICFMBCBKNHQGX-UHFFFAOYSA-N 0 3 402.545 0.796 20 30 HCEDHN C=CCNC(=O)c1ccc(NC(=O)C(=O)NC[C@H](C)CN2CCN(CC)CC2)cc1 ZINC000605430096 1074002314 /nfs/dbraw/zinc/00/23/14/1074002314.db2.gz IRVUQQQRBFHHJW-KRWDZBQOSA-N 0 3 415.538 0.931 20 30 HCEDHN C=CCNC(=O)c1ccc(NC(=O)C(=O)NC[C@@H](C)CN2CCN(CC)CC2)cc1 ZINC000605430097 1074002216 /nfs/dbraw/zinc/00/22/16/1074002216.db2.gz IRVUQQQRBFHHJW-QGZVFWFLSA-N 0 3 415.538 0.931 20 30 HCEDHN C=CCNC(=O)c1ccc(NC(=O)C(=O)NC[C@H](C)CN2CCN(C)CC2)cc1 ZINC000605431009 1074004743 /nfs/dbraw/zinc/00/47/43/1074004743.db2.gz DVCPTLNLLNZCCS-INIZCTEOSA-N 0 3 401.511 0.541 20 30 HCEDHN C=CCNC(=O)c1ccc(NC(=O)C(=O)NC[C@@H](C)CN2CCN(C)CC2)cc1 ZINC000605431010 1074004663 /nfs/dbraw/zinc/00/46/63/1074004663.db2.gz DVCPTLNLLNZCCS-MRXNPFEDSA-N 0 3 401.511 0.541 20 30 HCEDHN C=CCN1CCC(NC(=O)NCC(=O)Nc2cccc(S(=O)(=O)NC)c2)CC1 ZINC000605887078 1074035754 /nfs/dbraw/zinc/03/57/54/1074035754.db2.gz ZFEYPXWSDSJLTF-UHFFFAOYSA-N 0 3 409.512 0.483 20 30 HCEDHN C=CCNC(=O)Nc1ccc(NC(=O)C(=O)NCCN2CCN(CC)CC2)cc1 ZINC000606010738 1074065806 /nfs/dbraw/zinc/06/58/06/1074065806.db2.gz ZPNRQJSPLAENQX-UHFFFAOYSA-N 0 3 402.499 0.686 20 30 HCEDHN C=CCN1CCC(NC(=O)N2CCN(c3cc(N4CCOCC4)ncn3)CC2)CC1 ZINC000606511503 1074190861 /nfs/dbraw/zinc/19/08/61/1074190861.db2.gz YUKIWJSDVAEABD-UHFFFAOYSA-N 0 3 415.542 0.795 20 30 HCEDHN C=CCNC(=O)Nc1ccc(NC(=O)C(=O)NCCCN2CCN(C)CC2)cc1 ZINC000606987675 1074260143 /nfs/dbraw/zinc/26/01/43/1074260143.db2.gz KEDGFFDYAYFGTL-UHFFFAOYSA-N 0 3 402.499 0.686 20 30 HCEDHN C=CCN1CCC(NC(=O)NC2CCN(S(=O)(=O)c3cnn(C)c3)CC2)CC1 ZINC000607378894 1074317901 /nfs/dbraw/zinc/31/79/01/1074317901.db2.gz CJZFYHQGHRYIGJ-UHFFFAOYSA-N 0 3 410.544 0.523 20 30 HCEDHN C=CCN1CCC(NC(=O)C(=O)Nc2ccccc2C(=O)N2CCN(C)CC2)CC1 ZINC000608533198 1074453971 /nfs/dbraw/zinc/45/39/71/1074453971.db2.gz JOMDYGMWHUDAAI-UHFFFAOYSA-N 0 3 413.522 0.779 20 30 HCEDHN COCCN(C)CCNC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000608894285 1074521637 /nfs/dbraw/zinc/52/16/37/1074521637.db2.gz OTTHBIJLNNUXNL-UHFFFAOYSA-N 0 3 409.512 0.152 20 30 HCEDHN COCCN(C)CCNC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000608894397 1074521743 /nfs/dbraw/zinc/52/17/43/1074521743.db2.gz RDYXMABESJWNKP-UHFFFAOYSA-N 0 3 409.512 0.152 20 30 HCEDHN COCCN(C)CCOc1cccc(CNc2c(C#N)c(=O)n(C)c(=O)n2C)c1 ZINC000609040014 1074533899 /nfs/dbraw/zinc/53/38/99/1074533899.db2.gz NVSRACVTKWHUFQ-UHFFFAOYSA-N 0 3 401.467 0.525 20 30 HCEDHN CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)c1ccc(-n2ncc(C#N)c2N)cc1 ZINC000609170862 1077446064 /nfs/dbraw/zinc/44/60/64/1077446064.db2.gz XEDYJLYAIHXQFX-GOSISDBHSA-N 0 3 409.494 0.999 20 30 HCEDHN CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)c1ccc(-n2ncc(C#N)c2N)cc1 ZINC000609170865 1077446087 /nfs/dbraw/zinc/44/60/87/1077446087.db2.gz XEDYJLYAIHXQFX-SFHVURJKSA-N 0 3 409.494 0.999 20 30 HCEDHN N#Cc1cnn(-c2ccc(C(=O)N3CCC(N4CCC[C@@H]4C(N)=O)CC3)cc2)c1N ZINC000609202745 1077538469 /nfs/dbraw/zinc/53/84/69/1077538469.db2.gz YRHVHWIIDICENH-GOSISDBHSA-N 0 3 407.478 0.880 20 30 HCEDHN N#Cc1cnn(-c2ccc(C(=O)N3CCC(N4CCC[C@H]4C(N)=O)CC3)cc2)c1N ZINC000609202750 1077538628 /nfs/dbraw/zinc/53/86/28/1077538628.db2.gz YRHVHWIIDICENH-SFHVURJKSA-N 0 3 407.478 0.880 20 30 HCEDHN C[C@@H](O)[C@@H]1CCCCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000609316064 1079164618 /nfs/dbraw/zinc/16/46/18/1079164618.db2.gz VJEDZUMOBWEHTH-AEFFLSMTSA-N 0 3 420.535 0.626 20 30 HCEDHN C[C@H](O)[C@H]1CCCCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000609316065 1079164493 /nfs/dbraw/zinc/16/44/93/1079164493.db2.gz VJEDZUMOBWEHTH-FUHWJXTLSA-N 0 3 420.535 0.626 20 30 HCEDHN C[C@@H](O)[C@H]1CCCCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000609316066 1079164425 /nfs/dbraw/zinc/16/44/25/1079164425.db2.gz VJEDZUMOBWEHTH-SJLPKXTDSA-N 0 3 420.535 0.626 20 30 HCEDHN C[C@H](O)[C@@H]1CCCCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000609316067 1079164518 /nfs/dbraw/zinc/16/45/18/1079164518.db2.gz VJEDZUMOBWEHTH-WMZOPIPTSA-N 0 3 420.535 0.626 20 30 HCEDHN CCN1CCN(Cc2ccc(NC(=O)C(=O)NC3CCN(CC#N)CC3)cc2)CC1 ZINC000609342281 1079250368 /nfs/dbraw/zinc/25/03/68/1079250368.db2.gz TYOLAZNKJZDLNR-UHFFFAOYSA-N 0 3 412.538 0.867 20 30 HCEDHN Cc1ccc(C(=O)N(CCN(C)C)C[C@H]2CCCO2)cc1S(=O)(=O)NCC#N ZINC000609414313 1079257349 /nfs/dbraw/zinc/25/73/49/1079257349.db2.gz ALVGYUYMATZIEV-QGZVFWFLSA-N 0 3 408.524 0.980 20 30 HCEDHN Cc1ccc(C(=O)N(C)CCCN2CCN(C)CC2)cc1S(=O)(=O)NCC#N ZINC000609525722 1079283328 /nfs/dbraw/zinc/28/33/28/1079283328.db2.gz IYRLZZMAPGQBJZ-UHFFFAOYSA-N 0 3 407.540 0.506 20 30 HCEDHN COCCN1CCC[C@@H](NC(=O)CC[C@@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)C1 ZINC000609609953 1078491625 /nfs/dbraw/zinc/49/16/25/1078491625.db2.gz GKXXWJRKRREFMK-AEFFLSMTSA-N 0 3 413.478 0.990 20 30 HCEDHN COCCN1CCC[C@H](NC(=O)CC[C@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)C1 ZINC000609609954 1078491753 /nfs/dbraw/zinc/49/17/53/1078491753.db2.gz GKXXWJRKRREFMK-FUHWJXTLSA-N 0 3 413.478 0.990 20 30 HCEDHN COCCN1CCC[C@@H](NC(=O)CC[C@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)C1 ZINC000609609955 1078491458 /nfs/dbraw/zinc/49/14/58/1078491458.db2.gz GKXXWJRKRREFMK-SJLPKXTDSA-N 0 3 413.478 0.990 20 30 HCEDHN COCCN1CCC[C@H](NC(=O)CC[C@@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)C1 ZINC000609609956 1078491321 /nfs/dbraw/zinc/49/13/21/1078491321.db2.gz GKXXWJRKRREFMK-WMZOPIPTSA-N 0 3 413.478 0.990 20 30 HCEDHN C=CCN1CCC(NC(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000609746980 1078530018 /nfs/dbraw/zinc/53/00/18/1078530018.db2.gz HUOGRUQVCPWLAK-UHFFFAOYSA-N 0 3 411.484 0.823 20 30 HCEDHN CC(C)(C#N)c1ccc(NC(=O)C(=O)NCCCCN2CCN(CCO)CC2)cc1 ZINC000609957503 1078574150 /nfs/dbraw/zinc/57/41/50/1078574150.db2.gz NDLWYEMCLWLHGQ-UHFFFAOYSA-N 0 3 415.538 0.933 20 30 HCEDHN Cc1nc(C#N)c(N2CCN(C(=O)CN3CCCN(C[C@H]4CCCO4)CC3)CC2)o1 ZINC000610002753 1078588642 /nfs/dbraw/zinc/58/86/42/1078588642.db2.gz KFJNGDLXRHFJPL-GOSISDBHSA-N 0 3 416.526 0.690 20 30 HCEDHN Cc1nc(C#N)c(N2CCN(C(=O)CN3CCCN(C[C@@H]4CCCO4)CC3)CC2)o1 ZINC000610002754 1078588548 /nfs/dbraw/zinc/58/85/48/1078588548.db2.gz KFJNGDLXRHFJPL-SFHVURJKSA-N 0 3 416.526 0.690 20 30 HCEDHN COCCN(CCC#N)C(=O)C(=O)Nc1ccc2oc(=O)n(CCN(C)C)c2c1 ZINC000615256157 1078645861 /nfs/dbraw/zinc/64/58/61/1078645861.db2.gz XPKIJUXPCRNYLN-UHFFFAOYSA-N 0 3 403.439 0.483 20 30 HCEDHN COCCN(CCC#N)C(=O)C(=O)Nc1cccc(CN2CCC(C(N)=O)CC2)c1 ZINC000615256327 1078646265 /nfs/dbraw/zinc/64/62/65/1078646265.db2.gz LQGGIRQPCGGDDA-UHFFFAOYSA-N 0 3 415.494 0.711 20 30 HCEDHN N#C[C@@]1(F)CCN(C(=O)C(=O)Nc2cccc(CN3CCC(C(N)=O)CC3)c2)C1 ZINC000615631241 1078679238 /nfs/dbraw/zinc/67/92/38/1078679238.db2.gz KLFOWOVBDUYYSR-FQEVSTJZSA-N 0 3 401.442 0.787 20 30 HCEDHN N#C[C@]1(F)CCN(C(=O)C(=O)Nc2cccc(CN3CCC(C(N)=O)CC3)c2)C1 ZINC000615631253 1078679964 /nfs/dbraw/zinc/67/99/64/1078679964.db2.gz KLFOWOVBDUYYSR-HXUWFJFHSA-N 0 3 401.442 0.787 20 30 HCEDHN CC(C)(CO)N1CCN(c2ccc(C#N)c(N3CCN(C(C)(C)CO)CC3)n2)CC1 ZINC000618153212 1078856345 /nfs/dbraw/zinc/85/63/45/1078856345.db2.gz LHRBUPCTWKNVHK-UHFFFAOYSA-N 0 3 416.570 0.739 20 30 HCEDHN CC1(C)CN(c2ccc(C#N)c(N3CCN(CCO)C(C)(C)C3)n2)CCN1CCO ZINC000618164838 1080109103 /nfs/dbraw/zinc/10/91/03/1080109103.db2.gz GGHCPRRQYCMYFU-UHFFFAOYSA-N 0 3 416.570 0.739 20 30 HCEDHN C=CCNS(=O)(=O)c1ccc(C(=O)N2CCC(N3CCC[C@@H]3C(N)=O)CC2)cc1 ZINC000623205015 1079192735 /nfs/dbraw/zinc/19/27/35/1079192735.db2.gz AORYJBKOMPQNTM-GOSISDBHSA-N 0 3 420.535 0.705 20 30 HCEDHN C=CCNS(=O)(=O)c1ccc(C(=O)N2CCC(N3CCC[C@H]3C(N)=O)CC2)cc1 ZINC000623205016 1079193681 /nfs/dbraw/zinc/19/36/81/1079193681.db2.gz AORYJBKOMPQNTM-SFHVURJKSA-N 0 3 420.535 0.705 20 30 HCEDHN C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC(N3CCC[C@@H]3C(N)=O)CC2)c1 ZINC000623205435 1079199125 /nfs/dbraw/zinc/19/91/25/1079199125.db2.gz OVLFHAUUJMDLJQ-GOSISDBHSA-N 0 3 420.535 0.705 20 30 HCEDHN C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC(N3CCC[C@H]3C(N)=O)CC2)c1 ZINC000623205436 1079199253 /nfs/dbraw/zinc/19/92/53/1079199253.db2.gz OVLFHAUUJMDLJQ-SFHVURJKSA-N 0 3 420.535 0.705 20 30 HCEDHN C=CCN1C(=O)C(=O)N(CC(=O)N(C[C@@H](O)CC(C)(C)C)C2CCN(C)CC2)C1=O ZINC000670396915 1078317147 /nfs/dbraw/zinc/31/71/47/1078317147.db2.gz LEMQBNHLMMWHMD-INIZCTEOSA-N 0 3 422.526 0.683 20 30 HCEDHN C=CCN1C(=O)C(=O)N(CC(=O)N(C[C@H](O)CC(C)(C)C)C2CCN(C)CC2)C1=O ZINC000670396916 1078317091 /nfs/dbraw/zinc/31/70/91/1078317091.db2.gz LEMQBNHLMMWHMD-MRXNPFEDSA-N 0 3 422.526 0.683 20 30 HCEDHN C=CCN1CCC(NC(=O)C(=O)NCc2ccc(CS(=O)(=O)NC)cc2)CC1 ZINC000670741542 1078597436 /nfs/dbraw/zinc/59/74/36/1078597436.db2.gz WDJBAQGYHAMTRT-UHFFFAOYSA-N 0 3 408.524 0.119 20 30 HCEDHN C=CCN1CCC(NC(=O)C(=O)NCc2ccc(N3CCN(C)CC3)nc2)CC1 ZINC000670786557 1078700764 /nfs/dbraw/zinc/70/07/64/1078700764.db2.gz XGEDKGLFECKFLD-UHFFFAOYSA-N 0 3 400.527 0.216 20 30 HCEDHN C=CCN1CCC(NC(=O)C(=O)NCc2ccc(N(C)S(C)(=O)=O)cc2)CC1 ZINC000672355897 1080573722 /nfs/dbraw/zinc/57/37/22/1080573722.db2.gz PRTVMLULUVTRGJ-UHFFFAOYSA-N 0 3 408.524 0.465 20 30 HCEDHN C=CCN1CCC(NC(=O)C(=O)NCc2ccc(N3CCCS3(=O)=O)cc2)CC1 ZINC000672355969 1080573790 /nfs/dbraw/zinc/57/37/90/1080573790.db2.gz PVOOPFXKEZVPFA-UHFFFAOYSA-N 0 3 420.535 0.609 20 30 HCEDHN CN1CC[C@](O)(CNC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3C)c2)C1 ZINC000762811238 1077897775 /nfs/dbraw/zinc/89/77/75/1077897775.db2.gz KIVDVKYTKRGGEG-RWZYYMRUSA-N 0 3 409.512 0.688 20 30 HCEDHN CN1CC[C@](O)(CNC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)C1 ZINC000762811240 1077897808 /nfs/dbraw/zinc/89/78/08/1077897808.db2.gz KIVDVKYTKRGGEG-SAGAUJLNSA-N 0 3 409.512 0.688 20 30 HCEDHN CN1CC[C@@](O)(CNC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3C)c2)C1 ZINC000762811242 1077897758 /nfs/dbraw/zinc/89/77/58/1077897758.db2.gz KIVDVKYTKRGGEG-TVJQZGFISA-N 0 3 409.512 0.688 20 30 HCEDHN CN1CC[C@@](O)(CNC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)C1 ZINC000762811244 1077897822 /nfs/dbraw/zinc/89/78/22/1077897822.db2.gz KIVDVKYTKRGGEG-WKSXIXGESA-N 0 3 409.512 0.688 20 30 HCEDHN CN1CC[C@](O)(CNC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)C1 ZINC000762829398 1077899747 /nfs/dbraw/zinc/89/97/47/1077899747.db2.gz YVMLDVVGZYAKLF-RWZYYMRUSA-N 0 3 409.512 0.688 20 30 HCEDHN CN1CC[C@](O)(CNC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)C1 ZINC000762829402 1077899778 /nfs/dbraw/zinc/89/97/78/1077899778.db2.gz YVMLDVVGZYAKLF-SAGAUJLNSA-N 0 3 409.512 0.688 20 30 HCEDHN CN1CC[C@@](O)(CNC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)C1 ZINC000762829407 1077899731 /nfs/dbraw/zinc/89/97/31/1077899731.db2.gz YVMLDVVGZYAKLF-TVJQZGFISA-N 0 3 409.512 0.688 20 30 HCEDHN CN1CC[C@@](O)(CNC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)C1 ZINC000762829413 1077899740 /nfs/dbraw/zinc/89/97/40/1077899740.db2.gz YVMLDVVGZYAKLF-WKSXIXGESA-N 0 3 409.512 0.688 20 30 HCEDHN C[C@H](CC(=O)NCCCC[N@H+]1CCC[C@H]1CO)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000763068978 1078003144 /nfs/dbraw/zinc/00/31/44/1078003144.db2.gz GVBWFJGHKBSXNV-CVEARBPZSA-N 0 3 422.551 0.857 20 30 HCEDHN C[C@H](CC(=O)NCCCC[N@@H+]1CCC[C@H]1CO)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000763068978 1078003136 /nfs/dbraw/zinc/00/31/36/1078003136.db2.gz GVBWFJGHKBSXNV-CVEARBPZSA-N 0 3 422.551 0.857 20 30 HCEDHN C[C@H](CC(=O)NCCCC[N@H+]1CCC[C@@H]1CO)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000763068979 1078003016 /nfs/dbraw/zinc/00/30/16/1078003016.db2.gz GVBWFJGHKBSXNV-HZPDHXFCSA-N 0 3 422.551 0.857 20 30 HCEDHN C[C@H](CC(=O)NCCCC[N@@H+]1CCC[C@@H]1CO)/N=C1/[N-]S(=O)(=O)c2ccccc21 ZINC000763068979 1078003008 /nfs/dbraw/zinc/00/30/08/1078003008.db2.gz GVBWFJGHKBSXNV-HZPDHXFCSA-N 0 3 422.551 0.857 20 30 HCEDHN C#CCN1CCC(C(=O)Nc2cc(S(=O)(=O)NC)ccc2NCCOC)CC1 ZINC000763092733 1078004007 /nfs/dbraw/zinc/00/40/07/1078004007.db2.gz CUHHLILXQIGKDJ-UHFFFAOYSA-N 0 3 408.524 0.937 20 30 HCEDHN Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NC[C@H]1CN2CCC[C@@H]2CO1 ZINC000763399382 1078099033 /nfs/dbraw/zinc/09/90/33/1078099033.db2.gz BJSXVDYKKIJGQN-CVEARBPZSA-N 0 3 409.450 0.365 20 30 HCEDHN Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NC[C@H]1CN2CCC[C@H]2CO1 ZINC000763399383 1078098916 /nfs/dbraw/zinc/09/89/16/1078098916.db2.gz BJSXVDYKKIJGQN-HOTGVXAUSA-N 0 3 409.450 0.365 20 30 HCEDHN Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NC[C@@H]1CN2CCC[C@@H]2CO1 ZINC000763399384 1078098942 /nfs/dbraw/zinc/09/89/42/1078098942.db2.gz BJSXVDYKKIJGQN-HZPDHXFCSA-N 0 3 409.450 0.365 20 30 HCEDHN Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NC[C@@H]1CN2CCC[C@H]2CO1 ZINC000763399385 1078099005 /nfs/dbraw/zinc/09/90/05/1078099005.db2.gz BJSXVDYKKIJGQN-JKSUJKDBSA-N 0 3 409.450 0.365 20 30 HCEDHN C=CCNC(=O)C(C#N)=c1sc(=Cc2ccn(C)c2)c(=O)n1C1CCN(C)CC1 ZINC000763459641 1078588042 /nfs/dbraw/zinc/58/80/42/1078588042.db2.gz CFMNVWJDMCRWOE-UHFFFAOYSA-N 0 3 411.531 0.320 20 30 HCEDHN CCCNC(=O)C(C#N)=c1sc(=Cc2ccn(C)c2)c(=O)n1C1CCN(C)CC1 ZINC000763461035 1078608230 /nfs/dbraw/zinc/60/82/30/1078608230.db2.gz QCNSVOHQNQMWIY-UHFFFAOYSA-N 0 3 413.547 0.544 20 30 HCEDHN Cn1ccc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(C3CCN(C)CC3)c2=O)c1 ZINC000763461368 1078627781 /nfs/dbraw/zinc/62/77/81/1078627781.db2.gz XGTBKENEHLZYMF-UHFFFAOYSA-N 0 3 411.531 0.297 20 30 HCEDHN CC(C)NC(=O)C(C#N)=c1sc(=Cc2ccn(C)c2)c(=O)n1C1CCN(C)CC1 ZINC000763461408 1078638699 /nfs/dbraw/zinc/63/86/99/1078638699.db2.gz ZDSKXLOYSHKQBZ-UHFFFAOYSA-N 0 3 413.547 0.543 20 30 HCEDHN C#CCNS(=O)(=O)c1ccc(C(=O)N2CC[C@@H](N3CCN(C)CC3)[C@@H](C)C2)cc1 ZINC000764073604 1079306084 /nfs/dbraw/zinc/30/60/84/1079306084.db2.gz HXOLGKKXNSKYQX-FXAWDEMLSA-N 0 3 418.563 0.696 20 30 HCEDHN C#CCNS(=O)(=O)c1ccc(C(=O)N2CC[C@H](N3CCN(C)CC3)[C@@H](C)C2)cc1 ZINC000764073610 1079306073 /nfs/dbraw/zinc/30/60/73/1079306073.db2.gz HXOLGKKXNSKYQX-PXNSSMCTSA-N 0 3 418.563 0.696 20 30 HCEDHN C#CCNS(=O)(=O)c1ccc(C(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](C)C2)cc1 ZINC000764073614 1079306058 /nfs/dbraw/zinc/30/60/58/1079306058.db2.gz HXOLGKKXNSKYQX-XLIONFOSSA-N 0 3 418.563 0.696 20 30 HCEDHN C#CCNS(=O)(=O)c1ccc(C(=O)N2CC[C@@H](N3CCN(C)CC3)[C@H](C)C2)cc1 ZINC000764073620 1079306116 /nfs/dbraw/zinc/30/61/16/1079306116.db2.gz HXOLGKKXNSKYQX-YLJYHZDGSA-N 0 3 418.563 0.696 20 30 HCEDHN C#CCNS(=O)(=O)c1cccc(C(=O)N2CC[C@@H](N3CCN(C)CC3)[C@@H](C)C2)c1 ZINC000764075729 1079304781 /nfs/dbraw/zinc/30/47/81/1079304781.db2.gz OJPZYUXSJJNEOU-FXAWDEMLSA-N 0 3 418.563 0.696 20 30 HCEDHN C#CCNS(=O)(=O)c1cccc(C(=O)N2CC[C@H](N3CCN(C)CC3)[C@@H](C)C2)c1 ZINC000764075730 1079304805 /nfs/dbraw/zinc/30/48/05/1079304805.db2.gz OJPZYUXSJJNEOU-PXNSSMCTSA-N 0 3 418.563 0.696 20 30 HCEDHN C#CCNS(=O)(=O)c1cccc(C(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](C)C2)c1 ZINC000764075731 1079304893 /nfs/dbraw/zinc/30/48/93/1079304893.db2.gz OJPZYUXSJJNEOU-XLIONFOSSA-N 0 3 418.563 0.696 20 30 HCEDHN C#CCNS(=O)(=O)c1cccc(C(=O)N2CC[C@@H](N3CCN(C)CC3)[C@H](C)C2)c1 ZINC000764075732 1079304814 /nfs/dbraw/zinc/30/48/14/1079304814.db2.gz OJPZYUXSJJNEOU-YLJYHZDGSA-N 0 3 418.563 0.696 20 30 HCEDHN CC(=O)NCC(=O)C(C#N)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000764755970 1079370207 /nfs/dbraw/zinc/37/02/07/1079370207.db2.gz KERIWDCCPPAZAR-INIZCTEOSA-N 0 3 406.464 0.645 20 30 HCEDHN CC(=O)NCC(=O)C(C#N)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000764755971 1079370091 /nfs/dbraw/zinc/37/00/91/1079370091.db2.gz KERIWDCCPPAZAR-MRXNPFEDSA-N 0 3 406.464 0.645 20 30 HCEDHN C[C@@H]1CN(C2CCOCC2)CCN1C(=O)C/N=C1/NS(=O)(=O)c2ccccc21 ZINC000785436846 1079545526 /nfs/dbraw/zinc/54/55/26/1079545526.db2.gz WWIRAQZPRJGNSC-CQSZACIVSA-N 0 3 406.508 0.437 20 30 HCEDHN C[C@@H]1CN(C2CCOCC2)CCN1C(=O)CC/N=C1/NS(=O)(=O)c2ccccc21 ZINC000785439327 1079775648 /nfs/dbraw/zinc/77/56/48/1079775648.db2.gz QJZOPGNNDXCOSC-OAHLLOKOSA-N 0 3 420.535 0.827 20 30 HCEDHN CN1CCC2(CC1)NC(=O)N(CN1CCN(c3oc(C4CC4)nc3C#N)CC1)C2=O ZINC000914850645 1077778281 /nfs/dbraw/zinc/77/82/81/1077778281.db2.gz QZDLJCWNJBLCDO-UHFFFAOYSA-N 0 3 413.482 0.519 20 30 HCEDHN COCC[N@@H+](C)CCCNC(=O)[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(C)C ZINC000915089151 1077829217 /nfs/dbraw/zinc/82/92/17/1077829217.db2.gz YLYJOPGVXWDILC-KRWDZBQOSA-N 0 3 410.540 0.834 20 30 HCEDHN COCC[N@H+](C)CCCNC(=O)[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(C)C ZINC000915089151 1077829216 /nfs/dbraw/zinc/82/92/16/1077829216.db2.gz YLYJOPGVXWDILC-KRWDZBQOSA-N 0 3 410.540 0.834 20 30 HCEDHN CN1CCC2(CC1)NC(=O)N(CN1CCN(c3cccc(F)c3C#N)CC1)C2=O ZINC000915203962 1077839719 /nfs/dbraw/zinc/83/97/19/1077839719.db2.gz FWWTVGWXXVKCTH-UHFFFAOYSA-N 0 3 400.458 0.793 20 30 HCEDHN C#CCNS(=O)(=O)c1ccc(C(=O)NCCCN2CCC(C(=O)OC)CC2)cc1 ZINC000915625644 1077944622 /nfs/dbraw/zinc/94/46/22/1077944622.db2.gz DLEIDDFBMHREHR-UHFFFAOYSA-N 0 3 421.519 0.603 20 30 HCEDHN C#CCNS(=O)(=O)c1cccc(C(=O)NCCCN2CCC(C(=O)OC)CC2)c1 ZINC000915625645 1077944750 /nfs/dbraw/zinc/94/47/50/1077944750.db2.gz DWQCUIQIPUBRHJ-UHFFFAOYSA-N 0 3 421.519 0.603 20 30 HCEDHN COC(=O)C1CCN(CCCNC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1 ZINC000915649032 1077945557 /nfs/dbraw/zinc/94/55/57/1077945557.db2.gz MORXDZGXRBUTLJ-UHFFFAOYSA-N 0 3 422.507 0.116 20 30 HCEDHN CCN1CCN(c2ccc(NC(=O)C(=O)NCCCc3[nH]nc(N)c3C#N)cc2)CC1 ZINC000915719250 1077961128 /nfs/dbraw/zinc/96/11/28/1077961128.db2.gz DRIGXGQYPBBUBV-UHFFFAOYSA-N 0 3 424.509 0.693 20 30 HCEDHN CCN1CCN(c2ccc(NC(=O)Cn3c(=O)c(C#N)cn(CC)c3=O)cc2)CC1 ZINC000915794641 1077980654 /nfs/dbraw/zinc/98/06/54/1077980654.db2.gz JCTLPAGOWFHPDT-UHFFFAOYSA-N 0 3 410.478 0.682 20 30 HCEDHN CC(C)[C@H](N=C1[N-]S(=O)(=O)c2ccccc21)C(=O)NCCNc1cc[nH+]cc1 ZINC000916733475 1078136583 /nfs/dbraw/zinc/13/65/83/1078136583.db2.gz OBWWGEAFKWBHAQ-KRWDZBQOSA-N 0 3 401.492 0.795 20 30 HCEDHN CCOCCCNC(=O)C(C#N)C(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1 ZINC000916868694 1078159241 /nfs/dbraw/zinc/15/92/41/1078159241.db2.gz QZIZXJHUMIOJHF-KRWDZBQOSA-N 0 3 422.507 0.734 20 30 HCEDHN CCOCCCNC(=O)C(C#N)C(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1 ZINC000916868702 1078159425 /nfs/dbraw/zinc/15/94/25/1078159425.db2.gz QZIZXJHUMIOJHF-QGZVFWFLSA-N 0 3 422.507 0.734 20 30 HCEDHN CCOCCCNC(=O)C(C#N)C(=O)Cn1c2ccccc2c(=O)n(CC)c1=O ZINC000916869107 1078159449 /nfs/dbraw/zinc/15/94/49/1078159449.db2.gz ULPYTACFRQOHSF-HNNXBMFYSA-N 0 3 400.435 0.435 20 30 HCEDHN CCOCCCNC(=O)C(C#N)C(=O)Cn1c2ccccc2c(=O)n(CC)c1=O ZINC000916869113 1078159432 /nfs/dbraw/zinc/15/94/32/1078159432.db2.gz ULPYTACFRQOHSF-OAHLLOKOSA-N 0 3 400.435 0.435 20 30 HCEDHN CCOCCCNC(=O)C(C#N)C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21 ZINC000916869351 1078160147 /nfs/dbraw/zinc/16/01/47/1078160147.db2.gz XFGFCDSXJSPKAT-CYBMUJFWSA-N 0 3 404.379 0.572 20 30 HCEDHN CCOCCCNC(=O)C(C#N)C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21 ZINC000916869354 1078159717 /nfs/dbraw/zinc/15/97/17/1078159717.db2.gz XFGFCDSXJSPKAT-ZDUSSCGKSA-N 0 3 404.379 0.572 20 30 HCEDHN CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)C(C#N)C(=O)N2CCCC2)cc1 ZINC000916869723 1078160097 /nfs/dbraw/zinc/16/00/97/1078160097.db2.gz OTLCPTAIYQOPCL-INIZCTEOSA-N 0 3 406.464 0.597 20 30 HCEDHN CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)C(C#N)C(=O)N2CCCC2)cc1 ZINC000916869724 1078160138 /nfs/dbraw/zinc/16/01/38/1078160138.db2.gz OTLCPTAIYQOPCL-MRXNPFEDSA-N 0 3 406.464 0.597 20 30 HCEDHN COCCCNC(=O)C(C#N)C(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1 ZINC000916870055 1078159967 /nfs/dbraw/zinc/15/99/67/1078159967.db2.gz DSOFVZHSAVXJQI-INIZCTEOSA-N 0 3 408.480 0.344 20 30 HCEDHN COCCCNC(=O)C(C#N)C(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1 ZINC000916870056 1078159853 /nfs/dbraw/zinc/15/98/53/1078159853.db2.gz DSOFVZHSAVXJQI-MRXNPFEDSA-N 0 3 408.480 0.344 20 30 HCEDHN COCCCNC(=O)C(C#N)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000916871358 1078160601 /nfs/dbraw/zinc/16/06/01/1078160601.db2.gz SFCSAABKLFKRDS-DOTOQJQBSA-N 0 3 407.492 0.949 20 30 HCEDHN COCCCNC(=O)C(C#N)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000916871359 1078160668 /nfs/dbraw/zinc/16/06/68/1078160668.db2.gz SFCSAABKLFKRDS-NVXWUHKLSA-N 0 3 407.492 0.949 20 30 HCEDHN COCCCNC(=O)C(C#N)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000916871360 1078161198 /nfs/dbraw/zinc/16/11/98/1078161198.db2.gz SFCSAABKLFKRDS-RDJZCZTQSA-N 0 3 407.492 0.949 20 30 HCEDHN COCCCNC(=O)C(C#N)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000916871361 1078161056 /nfs/dbraw/zinc/16/10/56/1078161056.db2.gz SFCSAABKLFKRDS-WBVHZDCISA-N 0 3 407.492 0.949 20 30 HCEDHN CCn1c(=O)c2ccccc2n(CC(=O)C(C#N)C(=O)NCCCOC(C)C)c1=O ZINC000916873110 1078166852 /nfs/dbraw/zinc/16/68/52/1078166852.db2.gz OVFHUTXXQMVHGP-INIZCTEOSA-N 0 3 414.462 0.823 20 30 HCEDHN CCn1c(=O)c2ccccc2n(CC(=O)C(C#N)C(=O)NCCCOC(C)C)c1=O ZINC000916873111 1078166549 /nfs/dbraw/zinc/16/65/49/1078166549.db2.gz OVFHUTXXQMVHGP-MRXNPFEDSA-N 0 3 414.462 0.823 20 30 HCEDHN CC(C)OCCCNC(=O)C(C#N)C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21 ZINC000916873440 1078161217 /nfs/dbraw/zinc/16/12/17/1078161217.db2.gz VQMOKZHZROQLBZ-AWEZNQCLSA-N 0 3 418.406 0.960 20 30 HCEDHN CC(C)OCCCNC(=O)C(C#N)C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21 ZINC000916873442 1078161129 /nfs/dbraw/zinc/16/11/29/1078161129.db2.gz VQMOKZHZROQLBZ-CQSZACIVSA-N 0 3 418.406 0.960 20 30 HCEDHN COCCCNC(=O)C(C#N)C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000916875840 1078162023 /nfs/dbraw/zinc/16/20/23/1078162023.db2.gz UWTLKRRBSFZIQW-KRWDZBQOSA-N 0 3 407.492 0.949 20 30 HCEDHN COCCCNC(=O)C(C#N)C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000916875841 1078161724 /nfs/dbraw/zinc/16/17/24/1078161724.db2.gz UWTLKRRBSFZIQW-QGZVFWFLSA-N 0 3 407.492 0.949 20 30 HCEDHN Cn1c2ncn(CC(=O)C(C#N)C(=O)Nc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000916885426 1078162925 /nfs/dbraw/zinc/16/29/25/1078162925.db2.gz WRMFMHOWUGJMRD-GFCCVEGCSA-N 0 3 414.809 0.435 20 30 HCEDHN Cn1c2ncn(CC(=O)C(C#N)C(=O)Nc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000916885427 1078163078 /nfs/dbraw/zinc/16/30/78/1078163078.db2.gz WRMFMHOWUGJMRD-LBPRGKRZSA-N 0 3 414.809 0.435 20 30 HCEDHN COc1cccc(NC(=O)C(C#N)C(=O)c2ccc3c(n2)n(C)c(=O)n(C)c3=O)c1 ZINC000916893623 1078165789 /nfs/dbraw/zinc/16/57/89/1078165789.db2.gz DWDZMGVWXFPRIU-AWEZNQCLSA-N 0 3 407.386 0.602 20 30 HCEDHN COc1cccc(NC(=O)C(C#N)C(=O)c2ccc3c(n2)n(C)c(=O)n(C)c3=O)c1 ZINC000916893624 1078165825 /nfs/dbraw/zinc/16/58/25/1078165825.db2.gz DWDZMGVWXFPRIU-CQSZACIVSA-N 0 3 407.386 0.602 20 30 HCEDHN Cn1c2ncn(CC(=O)C(C#N)C(=O)Nc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000916911011 1078170088 /nfs/dbraw/zinc/17/00/88/1078170088.db2.gz UDAWIPLKZNAZNJ-JTQLQIEISA-N 0 3 414.809 0.435 20 30 HCEDHN Cn1c2ncn(CC(=O)C(C#N)C(=O)Nc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000916911017 1078169746 /nfs/dbraw/zinc/16/97/46/1078169746.db2.gz UDAWIPLKZNAZNJ-SNVBAGLBSA-N 0 3 414.809 0.435 20 30 HCEDHN COc1ccc(CCNC(=O)C(C#N)C(=O)Cn2cc([N+](=O)[O-])cn2)cc1OC ZINC000916922103 1078168573 /nfs/dbraw/zinc/16/85/73/1078168573.db2.gz CDKVHSHMFFRYAB-AWEZNQCLSA-N 0 3 401.379 0.876 20 30 HCEDHN COc1ccc(CCNC(=O)C(C#N)C(=O)Cn2cc([N+](=O)[O-])cn2)cc1OC ZINC000916922106 1078168546 /nfs/dbraw/zinc/16/85/46/1078168546.db2.gz CDKVHSHMFFRYAB-CQSZACIVSA-N 0 3 401.379 0.876 20 30 HCEDHN CCOc1ccccc1NC(=O)C(C#N)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000916926187 1078169309 /nfs/dbraw/zinc/16/93/09/1078169309.db2.gz URFCRXLZQAXIBU-GFCCVEGCSA-N 0 3 424.417 0.180 20 30 HCEDHN CCOc1ccccc1NC(=O)C(C#N)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000916926188 1078169176 /nfs/dbraw/zinc/16/91/76/1078169176.db2.gz URFCRXLZQAXIBU-LBPRGKRZSA-N 0 3 424.417 0.180 20 30 HCEDHN CCOc1ccccc1NC(=O)C(C#N)C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C ZINC000916926215 1078169169 /nfs/dbraw/zinc/16/91/69/1078169169.db2.gz VQQBEPNAWDSKKN-AWEZNQCLSA-N 0 3 421.413 0.992 20 30 HCEDHN CCOc1ccccc1NC(=O)C(C#N)C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C ZINC000916926216 1078169081 /nfs/dbraw/zinc/16/90/81/1078169081.db2.gz VQQBEPNAWDSKKN-CQSZACIVSA-N 0 3 421.413 0.992 20 30 HCEDHN N#CC(C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)NC1CC1 ZINC000916926770 1078169141 /nfs/dbraw/zinc/16/91/41/1078169141.db2.gz WCVYCRALUROOAE-KRWDZBQOSA-N 0 3 405.476 0.628 20 30 HCEDHN N#CC(C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)NC1CC1 ZINC000916926771 1078169228 /nfs/dbraw/zinc/16/92/28/1078169228.db2.gz WCVYCRALUROOAE-QGZVFWFLSA-N 0 3 405.476 0.628 20 30 HCEDHN CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)C(C#N)C(=O)NC1CC1)n2C ZINC000916926864 1078169476 /nfs/dbraw/zinc/16/94/76/1078169476.db2.gz ASBYQAVUHJYPAW-AWEZNQCLSA-N 0 3 417.491 0.744 20 30 HCEDHN CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)C(C#N)C(=O)NC1CC1)n2C ZINC000916926865 1078169181 /nfs/dbraw/zinc/16/91/81/1078169181.db2.gz ASBYQAVUHJYPAW-CQSZACIVSA-N 0 3 417.491 0.744 20 30 HCEDHN N#CC(C(=O)NC1CC1)C(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 ZINC000916927133 1078169122 /nfs/dbraw/zinc/16/91/22/1078169122.db2.gz MYKVAQKAUNUUBR-HNNXBMFYSA-N 0 3 400.460 0.835 20 30 HCEDHN N#CC(C(=O)NC1CC1)C(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 ZINC000916927134 1078169041 /nfs/dbraw/zinc/16/90/41/1078169041.db2.gz MYKVAQKAUNUUBR-OAHLLOKOSA-N 0 3 400.460 0.835 20 30 HCEDHN COc1ccccc1NC(=O)C(C#N)C(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000916931354 1078170348 /nfs/dbraw/zinc/17/03/48/1078170348.db2.gz QTCNUBQSAXBUEQ-GFCCVEGCSA-N 0 3 424.417 0.180 20 30 HCEDHN COc1ccccc1NC(=O)C(C#N)C(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000916931355 1078170628 /nfs/dbraw/zinc/17/06/28/1078170628.db2.gz QTCNUBQSAXBUEQ-LBPRGKRZSA-N 0 3 424.417 0.180 20 30 HCEDHN CC(C)NC(=O)C(C#N)C(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C ZINC000916945298 1078173171 /nfs/dbraw/zinc/17/31/71/1078173171.db2.gz LOTSEDUPYHZSAZ-AWEZNQCLSA-N 0 3 419.507 0.990 20 30 HCEDHN CC(C)NC(=O)C(C#N)C(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C ZINC000916945299 1078173521 /nfs/dbraw/zinc/17/35/21/1078173521.db2.gz LOTSEDUPYHZSAZ-CQSZACIVSA-N 0 3 419.507 0.990 20 30 HCEDHN CC(C)NC(=O)C(C#N)C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000916947181 1078173088 /nfs/dbraw/zinc/17/30/88/1078173088.db2.gz VZCFUYQZSKDANP-KRWDZBQOSA-N 0 3 407.492 0.874 20 30 HCEDHN CC(C)NC(=O)C(C#N)C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000916947188 1078173355 /nfs/dbraw/zinc/17/33/55/1078173355.db2.gz VZCFUYQZSKDANP-QGZVFWFLSA-N 0 3 407.492 0.874 20 30 HCEDHN COc1ccc(NC(=O)C(C#N)C(=O)c2ccc3c(n2)n(C)c(=O)n(C)c3=O)cc1 ZINC000916949439 1078173274 /nfs/dbraw/zinc/17/32/74/1078173274.db2.gz CFFJDTHGPQEFQF-AWEZNQCLSA-N 0 3 407.386 0.602 20 30 HCEDHN COc1ccc(NC(=O)C(C#N)C(=O)c2ccc3c(n2)n(C)c(=O)n(C)c3=O)cc1 ZINC000916949442 1078173996 /nfs/dbraw/zinc/17/39/96/1078173996.db2.gz CFFJDTHGPQEFQF-CQSZACIVSA-N 0 3 407.386 0.602 20 30 HCEDHN CS(=O)(=O)N1CCC(C(=O)C(C#N)C(=O)Nc2ccc3c(c2)OCCO3)CC1 ZINC000916967529 1078180415 /nfs/dbraw/zinc/18/04/15/1078180415.db2.gz VVPNNABNDWVJCB-AWEZNQCLSA-N 0 3 407.448 0.777 20 30 HCEDHN CS(=O)(=O)N1CCC(C(=O)C(C#N)C(=O)Nc2ccc3c(c2)OCCO3)CC1 ZINC000916967530 1078180377 /nfs/dbraw/zinc/18/03/77/1078180377.db2.gz VVPNNABNDWVJCB-CQSZACIVSA-N 0 3 407.448 0.777 20 30 HCEDHN N#CC(C(=O)CCN1C(=O)CCC1=O)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000916989249 1078183393 /nfs/dbraw/zinc/18/33/93/1078183393.db2.gz DDBDBCXQDOUOHK-JTQLQIEISA-N 0 3 416.346 0.552 20 30 HCEDHN N#CC(C(=O)CCN1C(=O)CCC1=O)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000916989250 1078183447 /nfs/dbraw/zinc/18/34/47/1078183447.db2.gz DDBDBCXQDOUOHK-SNVBAGLBSA-N 0 3 416.346 0.552 20 30 HCEDHN CN1CC[C@@H](C(=O)C(C#N)C(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCO3)CC1=O ZINC000916996790 1078184678 /nfs/dbraw/zinc/18/46/78/1078184678.db2.gz AKHWZXDCZNORMR-GHMZBOCLSA-N 0 3 402.363 0.882 20 30 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CNC(=O)C(C#N)C(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 ZINC000917003060 1078185967 /nfs/dbraw/zinc/18/59/67/1078185967.db2.gz YVELDQAEYUNKSA-AWEZNQCLSA-N 0 3 409.464 0.559 20 30 HCEDHN CNC(=O)C(C#N)C(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 ZINC000917003061 1078185834 /nfs/dbraw/zinc/18/58/34/1078185834.db2.gz YVELDQAEYUNKSA-CQSZACIVSA-N 0 3 409.464 0.559 20 30 HCEDHN COc1ccc(CNC(=O)C(C#N)C(=O)CN(C)S(=O)(=O)c2cccnc2)cc1 ZINC000917039025 1078187714 /nfs/dbraw/zinc/18/77/14/1078187714.db2.gz XNVSBGGWBOZPQY-KRWDZBQOSA-N 0 3 416.459 0.736 20 30 HCEDHN COc1ccc(CNC(=O)C(C#N)C(=O)CN(C)S(=O)(=O)c2cccnc2)cc1 ZINC000917039026 1078187789 /nfs/dbraw/zinc/18/77/89/1078187789.db2.gz XNVSBGGWBOZPQY-QGZVFWFLSA-N 0 3 416.459 0.736 20 30 HCEDHN COCCNC(=O)CN1CCN(CC(=O)C(C#N)c2nc3ccccc3s2)CC1 ZINC000917064732 1078197256 /nfs/dbraw/zinc/19/72/56/1078197256.db2.gz IWFMOUMNDAEMCM-HNNXBMFYSA-N 0 3 415.519 0.853 20 30 HCEDHN COCCNC(=O)CN1CCN(CC(=O)C(C#N)c2nc3ccccc3s2)CC1 ZINC000917064739 1078197030 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C#CCNS(=O)(=O)c1cccc(C(=O)Nc2cnccc2N2CCN(C)CC2)c1 ZINC000919860564 1079032102 /nfs/dbraw/zinc/03/21/02/1079032102.db2.gz CBXZZXNGGNYLJY-UHFFFAOYSA-N 0 3 413.503 0.997 20 30 HCEDHN C#CCNS(=O)(=O)c1ccc(C(=O)Nc2cnccc2N2CCN(C)CC2)cc1 ZINC000919860601 1079032223 /nfs/dbraw/zinc/03/22/23/1079032223.db2.gz DUFHUWITPGTHKJ-UHFFFAOYSA-N 0 3 413.503 0.997 20 30 HCEDHN C#CCN1CCC(C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)CC1 ZINC000919963837 1079056865 /nfs/dbraw/zinc/05/68/65/1079056865.db2.gz KQFRLPFIAJFUFW-UHFFFAOYSA-N 0 3 419.547 0.810 20 30 HCEDHN C#CCN1CCC(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)CC1 ZINC000919964058 1079058935 /nfs/dbraw/zinc/05/89/35/1079058935.db2.gz IDHOQKGLTVTYOL-UHFFFAOYSA-N 0 3 421.519 1.000 20 30 HCEDHN N#CC(C(=O)NC1CC1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000920109912 1079110726 /nfs/dbraw/zinc/11/07/26/1079110726.db2.gz KVZLCLJHYFEFPS-BLLLJJGKSA-N 0 3 420.447 0.983 20 30 HCEDHN N#CC(C(=O)NC1CC1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 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/nfs/dbraw/zinc/56/52/82/1079565282.db2.gz ZYYKVAXTEVESRC-GFEQUFNTSA-N 0 3 400.523 0.304 20 30 HCEDHN C#CCN1CCC(C(=O)N2[C@@H]3CC[C@H]2[C@@H](NC(=O)[C@H]2CN(C)C[C@@H](C)O2)C3)CC1 ZINC000997832055 1080012965 /nfs/dbraw/zinc/01/29/65/1080012965.db2.gz PUCSOJJPFIOHCB-LFZDHENXSA-N 0 3 402.539 0.299 20 30 HCEDHN C#CCN1CCC(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3C(=O)[C@H]2CN(C)C[C@@H](C)O2)CC1 ZINC001003362915 1080959125 /nfs/dbraw/zinc/95/91/25/1080959125.db2.gz HQXZOWKPIWMIRW-RACLHMPKSA-N 0 3 402.539 0.299 20 30 HCEDHN C#CCN1CCC(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3C(=O)[C@H]2C[C@@H](C)CC(=O)N2)CC1 ZINC001003365305 1080959021 /nfs/dbraw/zinc/95/90/21/1080959021.db2.gz KRLYOVUKRIMMOB-SJQORLFUSA-N 0 3 400.523 0.494 20 30 HCEDHN C#CCN1CCC(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3C(=O)[C@H]2CC[C@@H](C(N)=O)C2)CC1 ZINC001003365388 1080963276 /nfs/dbraw/zinc/96/32/76/1080963276.db2.gz LXEGBGPLAGYCSO-ZRSRNVLSSA-N 0 3 400.523 0.481 20 30 HCEDHN C#CCN1CCC(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3C(=O)[C@@H]2OC[C@@H]3COCC[C@H]23)CC1 ZINC001003365603 1080963654 /nfs/dbraw/zinc/96/36/54/1080963654.db2.gz MVEUAZPOWGBFIL-AUYGFBLUSA-N 0 3 415.534 0.631 20 30 HCEDHN C#CCN1CCC(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3C(=O)[C@H]2C[C@H]2C(=O)N(C)C)CC1 ZINC001003367112 1080959821 /nfs/dbraw/zinc/95/98/21/1080959821.db2.gz ZYYKVAXTEVESRC-FQBWVUSXSA-N 0 3 400.523 0.304 20 30 HCEDHN C#CCN1CCC(C(=O)N2[C@@H]3CC[C@H]2[C@H](NC(=O)[C@H]2CN(C)C[C@@H](C)O2)C3)CC1 ZINC001003708643 1081090419 /nfs/dbraw/zinc/09/04/19/1081090419.db2.gz PUCSOJJPFIOHCB-RACLHMPKSA-N 0 3 402.539 0.299 20 30 HCEDHN C=CCN1CC[C@@H](N(CCO)C2CCN(C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)CC2)C1=O ZINC001089571277 1079055116 /nfs/dbraw/zinc/05/51/16/1079055116.db2.gz ACKXGJRKMYYVKI-FZWBFHRNSA-N 0 3 403.523 0.482 20 30 HCEDHN C=CCN1CC[C@H](N(CCO)C2CCN(C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)CC2)C1=O ZINC001089571280 1079055105 /nfs/dbraw/zinc/05/51/05/1079055105.db2.gz ACKXGJRKMYYVKI-XUFBONQXSA-N 0 3 403.523 0.482 20 30 HCEDHN CCN(CCC#N)C(=O)CNCC1(O)CCN(C(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)CC1 ZINC001484956795 1078852340 /nfs/dbraw/zinc/85/23/40/1078852340.db2.gz SXPOKTNOVVHQBL-BCDMZGRMSA-N 0 3 404.511 0.115 20 30 HCEDHN CC(C(=O)N(O)CCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)C1CCOCC1 ZINC001649040515 1079613674 /nfs/dbraw/zinc/61/36/74/1079613674.db2.gz GNOIIHGFEUAEIS-CYBMUJFWSA-N 0 3 424.475 0.873 20 30 HCEDHN CC(C(=O)N(O)CCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)C1CCOCC1 ZINC001649040516 1079614046 /nfs/dbraw/zinc/61/40/46/1079614046.db2.gz GNOIIHGFEUAEIS-ZDUSSCGKSA-N 0 3 424.475 0.873 20 30 HCEDHN COCCN(C)CCN1C[C@@H](NS(=O)(=O)c2ccc(Cl)c(C#N)c2)CC1=O ZINC001670969976 1080047799 /nfs/dbraw/zinc/04/77/99/1080047799.db2.gz STDDYAIDWCCPEP-AWEZNQCLSA-N 0 3 414.915 0.669 20 30 HCEDHN COCCN(C)CCN1C[C@H](NS(=O)(=O)c2ccc(Cl)c(C#N)c2)CC1=O ZINC001670969977 1080047493 /nfs/dbraw/zinc/04/74/93/1080047493.db2.gz STDDYAIDWCCPEP-CQSZACIVSA-N 0 3 414.915 0.669 20 30 HCEDHN