smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)CN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CCO1 ZINC000030196154 1077262313 /nfs/dbraw/zinc/26/23/13/1077262313.db2.gz WBZSVDMQJLNUKE-UHFFFAOYSA-N 1 0 406.508 0.502 20 30 HCEDRO COC(=O)c1cc(C#N)c(=O)n(CC(=O)NCC2([NH+]3CCOCC3)CCCCC2)c1 ZINC000031806587 1077473917 /nfs/dbraw/zinc/47/39/17/1077473917.db2.gz HQHWYWRPRGEFCY-UHFFFAOYSA-N 1 0 416.478 0.658 20 30 HCEDRO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C1 ZINC000032268423 1077822596 /nfs/dbraw/zinc/82/25/96/1077822596.db2.gz DVKMUSHDEPSACZ-KRWDZBQOSA-N 1 0 408.524 0.965 20 30 HCEDRO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C1 ZINC000032268424 1077822575 /nfs/dbraw/zinc/82/25/75/1077822575.db2.gz DVKMUSHDEPSACZ-QGZVFWFLSA-N 1 0 408.524 0.965 20 30 HCEDRO CC[NH+](CC)CCCNC(=O)C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000061760344 1073855488 /nfs/dbraw/zinc/85/54/88/1073855488.db2.gz LPIJYZAXMHRWTF-UHFFFAOYSA-N 1 0 423.539 0.944 20 30 HCEDRO O=C(NCC[NH+]1CCCCC1)C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000061982055 1073898922 /nfs/dbraw/zinc/89/89/22/1073898922.db2.gz MUIMFPJLQPQCMW-UHFFFAOYSA-N 1 0 421.523 0.698 20 30 HCEDRO C[C@H](CNC(=O)C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)[NH+]1CCCC1 ZINC000062110590 1073955788 /nfs/dbraw/zinc/95/57/88/1073955788.db2.gz QMKNOHHGKTWAFL-CQSZACIVSA-N 1 0 421.523 0.696 20 30 HCEDRO CC(C)[N@H+](C)CCCNC(=O)C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000062122449 1073977672 /nfs/dbraw/zinc/97/76/72/1073977672.db2.gz XNJBYMCHXSKDCZ-UHFFFAOYSA-N 1 0 423.539 0.942 20 30 HCEDRO N#Cc1ccc(C[N@H+]2CCCN(C(=O)NCCN3CCCS3(=O)=O)CC2)cc1 ZINC000064254219 1078462974 /nfs/dbraw/zinc/46/29/74/1078462974.db2.gz FRVFFOCWPVPBNR-UHFFFAOYSA-N 1 0 405.524 0.811 20 30 HCEDRO C[NH+](C)CCCN(CCC#N)C(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 ZINC000064361255 1079265379 /nfs/dbraw/zinc/26/53/79/1079265379.db2.gz BCURMQXIHULTQU-UHFFFAOYSA-N 1 0 421.523 0.115 20 30 HCEDRO CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N(CCC#N)CCC[NH+](C)C)cc1 ZINC000064362110 1079264962 /nfs/dbraw/zinc/26/49/62/1079264962.db2.gz QTANBSMGGFFFLU-UHFFFAOYSA-N 1 0 423.539 0.959 20 30 HCEDRO CC[N@H+](CCC(=O)OC)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000064570353 1078550550 /nfs/dbraw/zinc/55/05/50/1078550550.db2.gz CIFMSIOZHYEYAB-UHFFFAOYSA-N 1 0 422.507 0.276 20 30 HCEDRO CN(CC(=O)NCCCC[NH+]1CCN(C)CC1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000106157407 1080121005 /nfs/dbraw/zinc/12/10/05/1080121005.db2.gz OOIMAIJTDOJTHP-UHFFFAOYSA-N 1 0 407.540 0.323 20 30 HCEDRO CN1CC[NH+](CCCCNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1 ZINC000106157687 1080120887 /nfs/dbraw/zinc/12/08/87/1080120887.db2.gz ZJJDWACCLZVAPD-UHFFFAOYSA-N 1 0 407.540 0.636 20 30 HCEDRO Cn1c2nc(C(=O)N(CC[NH+](C)C)Cc3ccc(C#N)cc3)ccc2c(=O)n(C)c1=O ZINC000107651436 1080245148 /nfs/dbraw/zinc/24/51/48/1080245148.db2.gz IWSINPHCYCJFCG-UHFFFAOYSA-N 1 0 420.473 0.708 20 30 HCEDRO NC(=NOCC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccccc1C[NH+]1CCCCC1 ZINC000110459704 1078883860 /nfs/dbraw/zinc/88/38/60/1078883860.db2.gz WUMLFRQMQJBWQB-MRXNPFEDSA-N 1 0 408.524 0.613 20 30 HCEDRO NC(=NOCC(=O)N[C@H]1CCS(=O)(=O)C1)c1ccccc1C[NH+]1CCCCC1 ZINC000110459707 1078883805 /nfs/dbraw/zinc/88/38/05/1078883805.db2.gz WUMLFRQMQJBWQB-INIZCTEOSA-N 1 0 408.524 0.613 20 30 HCEDRO C=CCNC(=O)c1cccc(S(=O)(=O)NCCC[N@H+]2CCC[C@H](C(N)=O)C2)c1 ZINC000110844769 1080448740 /nfs/dbraw/zinc/44/87/40/1080448740.db2.gz KFUMHLYFLFPPCL-INIZCTEOSA-N 1 0 408.524 0.468 20 30 HCEDRO C=CCNC(=O)c1cccc(S(=O)(=O)NCCC[N@H+]2CCC[C@@H](C(N)=O)C2)c1 ZINC000110844772 1080449160 /nfs/dbraw/zinc/44/91/60/1080449160.db2.gz KFUMHLYFLFPPCL-MRXNPFEDSA-N 1 0 408.524 0.468 20 30 HCEDRO Cn1c(=O)c(C#N)c(N2CCC[C@@H](C[NH+]3CCN(c4ccccn4)CC3)C2)n(C)c1=O ZINC000301117061 1080268994 /nfs/dbraw/zinc/26/89/94/1080268994.db2.gz OUGFFYPIMLXJNI-KRWDZBQOSA-N 1 0 423.521 0.389 20 30 HCEDRO Cn1c(=O)c(C#N)c(N2CCC[C@H](C[NH+]3CCN(c4ccccn4)CC3)C2)n(C)c1=O ZINC000301117062 1080268917 /nfs/dbraw/zinc/26/89/17/1080268917.db2.gz OUGFFYPIMLXJNI-QGZVFWFLSA-N 1 0 423.521 0.389 20 30 HCEDRO Cn1c(NCc2cccc(C[N@@H+]3CCC[C@H](C(N)=O)C3)c2)c(C#N)c(=O)n(C)c1=O ZINC000301193684 1080271383 /nfs/dbraw/zinc/27/13/83/1080271383.db2.gz IPKBJGPEZRCWAM-INIZCTEOSA-N 1 0 410.478 0.265 20 30 HCEDRO Cn1c(NCc2cccc(C[N@@H+]3CCC[C@@H](C(N)=O)C3)c2)c(C#N)c(=O)n(C)c1=O ZINC000301193685 1080271289 /nfs/dbraw/zinc/27/12/89/1080271289.db2.gz IPKBJGPEZRCWAM-MRXNPFEDSA-N 1 0 410.478 0.265 20 30 HCEDRO CC[NH+]1CCN(c2ccc(CNc3c(C#N)c(=O)n(C)c(=O)n3C)cc2F)CC1 ZINC000301210729 1080271672 /nfs/dbraw/zinc/27/16/72/1080271672.db2.gz WMRKTVGMCRLMSC-UHFFFAOYSA-N 1 0 400.458 0.849 20 30 HCEDRO Cc1nc(C#N)c(N2CCN(C(=O)C[N@@H+]3CCC[C@H](CN4CCOCC4)C3)CC2)o1 ZINC000303481575 1080348654 /nfs/dbraw/zinc/34/86/54/1080348654.db2.gz TUOPCQWIEJUUCU-GOSISDBHSA-N 1 0 416.526 0.548 20 30 HCEDRO Cc1nc(C#N)c(N2CCN(C(=O)C[N@@H+]3CCC[C@@H](CN4CCOCC4)C3)CC2)o1 ZINC000303481577 1080348467 /nfs/dbraw/zinc/34/84/67/1080348467.db2.gz TUOPCQWIEJUUCU-SFHVURJKSA-N 1 0 416.526 0.548 20 30 HCEDRO N#Cc1ccc(O[C@@H]2CC[N@@H+](CCC(=O)N3CCN(c4ncccn4)CC3)C2)nc1 ZINC000428772996 1074702367 /nfs/dbraw/zinc/70/23/67/1074702367.db2.gz OETUBQDVOVSIGE-GOSISDBHSA-N 1 0 407.478 0.935 20 30 HCEDRO N#Cc1ccc(O[C@H]2CC[N@@H+](CCC(=O)N3CCN(c4ncccn4)CC3)C2)nc1 ZINC000428772997 1074702566 /nfs/dbraw/zinc/70/25/66/1074702566.db2.gz OETUBQDVOVSIGE-SFHVURJKSA-N 1 0 407.478 0.935 20 30 HCEDRO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)CN2CC[C@@H](Oc3ccc(C#N)cn3)C2)C1 ZINC000428819829 1077839993 /nfs/dbraw/zinc/83/99/93/1077839993.db2.gz QYQNVOHUWBUNQD-MOPGFXCFSA-N 1 0 401.511 0.879 20 30 HCEDRO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)CN2CC[C@H](Oc3ccc(C#N)cn3)C2)C1 ZINC000428819831 1077840070 /nfs/dbraw/zinc/84/00/70/1077840070.db2.gz QYQNVOHUWBUNQD-OALUTQOASA-N 1 0 401.511 0.879 20 30 HCEDRO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CN2CC[C@H](Oc3ccc(C#N)cn3)C2)C1 ZINC000428819834 1077840280 /nfs/dbraw/zinc/84/02/80/1077840280.db2.gz QYQNVOHUWBUNQD-RBUKOAKNSA-N 1 0 401.511 0.879 20 30 HCEDRO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CN2CC[C@@H](Oc3ccc(C#N)cn3)C2)C1 ZINC000428819835 1077840198 /nfs/dbraw/zinc/84/01/98/1077840198.db2.gz QYQNVOHUWBUNQD-RTBURBONSA-N 1 0 401.511 0.879 20 30 HCEDRO Cc1nc(C#N)c(N2CCN(C(=O)C[NH2+][C@@H](C(N)=O)[C@H](C)c3ccccc3)CC2)o1 ZINC000428872855 1081295243 /nfs/dbraw/zinc/29/52/43/1081295243.db2.gz PVWWOIRGPJOQCL-AUUYWEPGSA-N 1 0 410.478 0.751 20 30 HCEDRO Cc1nc(C#N)c(N2CCN(C(=O)C[NH2+][C@@H](C(N)=O)[C@@H](C)c3ccccc3)CC2)o1 ZINC000428872857 1081295327 /nfs/dbraw/zinc/29/53/27/1081295327.db2.gz PVWWOIRGPJOQCL-IFXJQAMLSA-N 1 0 410.478 0.751 20 30 HCEDRO Cc1nc(C#N)c(N2CCN(C(=O)C[NH2+][C@H](C(N)=O)[C@H](C)c3ccccc3)CC2)o1 ZINC000428872859 1081295363 /nfs/dbraw/zinc/29/53/63/1081295363.db2.gz PVWWOIRGPJOQCL-KUHUBIRLSA-N 1 0 410.478 0.751 20 30 HCEDRO Cc1nc(C#N)c(N2CCN(C(=O)C[NH2+][C@H](C(N)=O)[C@@H](C)c3ccccc3)CC2)o1 ZINC000428872861 1081295406 /nfs/dbraw/zinc/29/54/06/1081295406.db2.gz PVWWOIRGPJOQCL-LIRRHRJNSA-N 1 0 410.478 0.751 20 30 HCEDRO C=CCN1C(=O)C(=O)N(CC(=O)N(C)C[C@@]2(O)CC[N@H+](Cc3ccccc3)C2)C1=O ZINC000428970751 1081357299 /nfs/dbraw/zinc/35/72/99/1081357299.db2.gz UUKQRFRXKQNVJU-NRFANRHFSA-N 1 0 414.462 0.059 20 30 HCEDRO C=CCN1C(=O)C(=O)N(CC(=O)N(C)C[C@]2(O)CC[N@H+](Cc3ccccc3)C2)C1=O ZINC000428970752 1081356856 /nfs/dbraw/zinc/35/68/56/1081356856.db2.gz UUKQRFRXKQNVJU-OAQYLSRUSA-N 1 0 414.462 0.059 20 30 HCEDRO Cc1cc(NC(=O)C(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCCO2)nn1CCC#N ZINC000429776133 1074685368 /nfs/dbraw/zinc/68/53/68/1074685368.db2.gz RMMAPTBKERHZRQ-IBGZPJMESA-N 1 0 424.505 1.451 20 30 HCEDRO Cc1cc(NC(=O)C(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCCO2)nn1CCC#N ZINC000429776136 1074685471 /nfs/dbraw/zinc/68/54/71/1074685471.db2.gz RMMAPTBKERHZRQ-LJQANCHMSA-N 1 0 424.505 1.451 20 30 HCEDRO N#CCCn1ccc(NC(=O)C(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCCO2)n1 ZINC000429785034 1074690176 /nfs/dbraw/zinc/69/01/76/1074690176.db2.gz KFYMWGMXSMGLFX-SFHVURJKSA-N 1 0 410.478 1.143 20 30 HCEDRO C[NH+](C)CCN(C(=O)C(=O)Nc1ncn(Cc2ccc(C#N)cc2)n1)C1CCCC1 ZINC000429794540 1074683306 /nfs/dbraw/zinc/68/33/06/1074683306.db2.gz VRYRVENEKXHNKN-UHFFFAOYSA-N 1 0 409.494 1.469 20 30 HCEDRO CC(C)(O)C[N@@H+]1CCc2c(cccc2NC(=O)C(=O)N=c2ccn(CCC#N)[nH]2)C1 ZINC000441729314 1074513143 /nfs/dbraw/zinc/51/31/43/1074513143.db2.gz NMSUIIHULXKXHB-UHFFFAOYSA-N 1 0 410.478 0.925 20 30 HCEDRO N#Cc1cc(S(=O)(=O)NCCCCN2CC[NH+](CCO)CC2)ccc1Cl ZINC000443259579 1075545009 /nfs/dbraw/zinc/54/50/09/1075545009.db2.gz DYKAMBKVIOBRET-UHFFFAOYSA-N 1 0 400.932 0.880 20 30 HCEDRO N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)NCCCCN1CC[NH+](CCO)CC1 ZINC000443266983 1075549212 /nfs/dbraw/zinc/54/92/12/1075549212.db2.gz GMGOYPWOYUMCLT-UHFFFAOYSA-N 1 0 411.484 0.135 20 30 HCEDRO N#Cc1cc(Cl)ccc1S(=O)(=O)NCCCCN1CC[NH+](CCO)CC1 ZINC000443268875 1075553625 /nfs/dbraw/zinc/55/36/25/1075553625.db2.gz BSGLVDJDHDGWJC-UHFFFAOYSA-N 1 0 400.932 0.880 20 30 HCEDRO N#Cc1c(Cl)cccc1S(=O)(=O)NCCCCN1CC[NH+](CCO)CC1 ZINC000443278077 1075560827 /nfs/dbraw/zinc/56/08/27/1075560827.db2.gz CSLACPHOHQPNRS-UHFFFAOYSA-N 1 0 400.932 0.880 20 30 HCEDRO N#Cc1ccc(S(=O)(=O)NCCCCN2CC[NH+](CCO)CC2)cc1Cl ZINC000443280189 1075560755 /nfs/dbraw/zinc/56/07/55/1075560755.db2.gz HTRLJFFRIHSLTR-UHFFFAOYSA-N 1 0 400.932 0.880 20 30 HCEDRO C[NH+]1CCC(O)(CNC(=O)C(=O)Nc2ccc(OC(F)(F)F)c(C#N)c2)CC1 ZINC000443297863 1075585701 /nfs/dbraw/zinc/58/57/01/1075585701.db2.gz OFHPHRAGZYQGDG-UHFFFAOYSA-N 1 0 400.357 0.968 20 30 HCEDRO C[C@H](CO)[N@@H+](CC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1)C[C@H](C)O ZINC000443311787 1075601652 /nfs/dbraw/zinc/60/16/52/1075601652.db2.gz TVUJSBKINJAYKP-CABCVRRESA-N 1 0 417.466 0.518 20 30 HCEDRO C[C@H](O)C[N@H+](CC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1)[C@@H](C)CO ZINC000443311790 1075603139 /nfs/dbraw/zinc/60/31/39/1075603139.db2.gz TVUJSBKINJAYKP-GJZGRUSLSA-N 1 0 417.466 0.518 20 30 HCEDRO C[C@@H](O)C[N@H+](CC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1)[C@H](C)CO ZINC000443311792 1075606574 /nfs/dbraw/zinc/60/65/74/1075606574.db2.gz TVUJSBKINJAYKP-HUUCEWRRSA-N 1 0 417.466 0.518 20 30 HCEDRO C[C@@H](O)C[N@H+](CC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1)[C@@H](C)CO ZINC000443311793 1075601404 /nfs/dbraw/zinc/60/14/04/1075601404.db2.gz TVUJSBKINJAYKP-LSDHHAIUSA-N 1 0 417.466 0.518 20 30 HCEDRO C[NH+](C)CCN(CCOCCO)S(=O)(=O)c1cc(Br)cc(C#N)c1 ZINC000443314756 1075633779 /nfs/dbraw/zinc/63/37/79/1075633779.db2.gz RHQGHPZIKPHXAS-UHFFFAOYSA-N 1 0 420.329 0.882 20 30 HCEDRO C[NH+](C)CC(=O)N1CCN(S(=O)(=O)c2cc(Br)cc(C#N)c2)CC1 ZINC000443523429 1075877750 /nfs/dbraw/zinc/87/77/50/1075877750.db2.gz SRGMCCNPLVCKCW-UHFFFAOYSA-N 1 0 415.313 0.715 20 30 HCEDRO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CC[C@H](OCC[NH+]2CCCC2)C1 ZINC000443815801 1077261018 /nfs/dbraw/zinc/26/10/18/1077261018.db2.gz XJYYNOMCPRBSIW-AEFFLSMTSA-N 1 0 420.535 0.938 20 30 HCEDRO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CC[C@@H](OCC[NH+]2CCCC2)C1 ZINC000443815808 1077261509 /nfs/dbraw/zinc/26/15/09/1077261509.db2.gz XJYYNOMCPRBSIW-FUHWJXTLSA-N 1 0 420.535 0.938 20 30 HCEDRO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CC[C@@H](OCC[NH+]2CCCC2)C1 ZINC000443815810 1077261137 /nfs/dbraw/zinc/26/11/37/1077261137.db2.gz XJYYNOMCPRBSIW-SJLPKXTDSA-N 1 0 420.535 0.938 20 30 HCEDRO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CC[C@H](OCC[NH+]2CCCC2)C1 ZINC000443815811 1077261452 /nfs/dbraw/zinc/26/14/52/1077261452.db2.gz XJYYNOMCPRBSIW-WMZOPIPTSA-N 1 0 420.535 0.938 20 30 HCEDRO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CC[C@H](OCC[NH+]2CCCC2)C1 ZINC000443865865 1077274458 /nfs/dbraw/zinc/27/44/58/1077274458.db2.gz GIYFCFMKKRNVHA-AEFFLSMTSA-N 1 0 420.535 0.938 20 30 HCEDRO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CC[C@@H](OCC[NH+]2CCCC2)C1 ZINC000443865866 1077274400 /nfs/dbraw/zinc/27/44/00/1077274400.db2.gz GIYFCFMKKRNVHA-FUHWJXTLSA-N 1 0 420.535 0.938 20 30 HCEDRO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CC[C@@H](OCC[NH+]2CCCC2)C1 ZINC000443865867 1077274949 /nfs/dbraw/zinc/27/49/49/1077274949.db2.gz GIYFCFMKKRNVHA-SJLPKXTDSA-N 1 0 420.535 0.938 20 30 HCEDRO CN(CC(=O)N1CC[C@@H](OCC[NH+]2CCCC2)C1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000443868229 1077274296 /nfs/dbraw/zinc/27/42/96/1077274296.db2.gz MCCWNTSZGCGPBP-GOSISDBHSA-N 1 0 420.535 0.892 20 30 HCEDRO CN(CC(=O)N1CC[C@H](OCC[NH+]2CCCC2)C1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000443868230 1077274305 /nfs/dbraw/zinc/27/43/05/1077274305.db2.gz MCCWNTSZGCGPBP-SFHVURJKSA-N 1 0 420.535 0.892 20 30 HCEDRO C[C@@H](O)C[C@@H]1CCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000443873547 1077274274 /nfs/dbraw/zinc/27/42/74/1077274274.db2.gz CLTSKHIDZBZSIG-AEFFLSMTSA-N 1 0 420.535 0.626 20 30 HCEDRO C[C@H](O)C[C@H]1CCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000443873548 1077274408 /nfs/dbraw/zinc/27/44/08/1077274408.db2.gz CLTSKHIDZBZSIG-FUHWJXTLSA-N 1 0 420.535 0.626 20 30 HCEDRO C[C@@H](O)C[C@H]1CCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000443873549 1077274316 /nfs/dbraw/zinc/27/43/16/1077274316.db2.gz CLTSKHIDZBZSIG-SJLPKXTDSA-N 1 0 420.535 0.626 20 30 HCEDRO CNC(=O)Cn1cc(NC(=O)C(=O)N(CC[NH+](C)C)Cc2ccc(C#N)cc2)cn1 ZINC000445612185 1080357795 /nfs/dbraw/zinc/35/77/95/1080357795.db2.gz GPXMPILXIUCYHN-UHFFFAOYSA-N 1 0 411.466 0.030 20 30 HCEDRO C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)Nc1nc(CS(C)(=O)=O)no1 ZINC000462278980 1075325525 /nfs/dbraw/zinc/32/55/25/1075325525.db2.gz KBKVWLWLYYWZOK-UHFFFAOYSA-N 1 0 406.468 0.503 20 30 HCEDRO COC(=O)Cn1cc(S(=O)(=O)N(CC[NH+](C)C)Cc2ccc(C#N)cc2)cn1 ZINC000462555486 1075440494 /nfs/dbraw/zinc/44/04/94/1075440494.db2.gz UXWXMSNOMKZFRC-UHFFFAOYSA-N 1 0 405.480 0.680 20 30 HCEDRO COc1ccc(C#N)cc1NC(=O)C(=O)Nc1cnn(C[C@@H](O)C[NH+]2CCCC2)c1 ZINC000462871188 1075537801 /nfs/dbraw/zinc/53/78/01/1075537801.db2.gz BVVFIVCMLJQEBB-INIZCTEOSA-N 1 0 412.450 0.797 20 30 HCEDRO COc1ccc(C#N)cc1NC(=O)C(=O)Nc1cnn(C[C@H](O)C[NH+]2CCCC2)c1 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COCCC[N@H+](C)CCNC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000466067489 1080867360 /nfs/dbraw/zinc/86/73/60/1080867360.db2.gz HRPURPQDZZPVTI-UHFFFAOYSA-N 1 0 423.539 0.542 20 30 HCEDRO C=CCNC(=O)CN1CCN(C(=O)NCC2([NH+]3CCCCC3)CCN(C)CC2)CC1 ZINC000466150497 1080946590 /nfs/dbraw/zinc/94/65/90/1080946590.db2.gz YNVQYTHKZYMZCB-UHFFFAOYSA-N 1 0 420.602 0.566 20 30 HCEDRO C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(C)c(NC(=O)CC[NH+](C)C)c2)C1=O ZINC000466268323 1081051818 /nfs/dbraw/zinc/05/18/18/1081051818.db2.gz XSYXEDRAHHWVCN-UHFFFAOYSA-N 1 0 415.450 0.801 20 30 HCEDRO CCOCCS(=O)(=O)NCC(=O)N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC000466343552 1081092694 /nfs/dbraw/zinc/09/26/94/1081092694.db2.gz MEJBPCAOQVSRNG-UHFFFAOYSA-N 1 0 408.524 0.548 20 30 HCEDRO N#CCCN(CCC#N)C(=O)CN1C(=O)N[C@]2(CC[N@H+](Cc3ccccc3)C2)C1=O ZINC000466483832 1081216743 /nfs/dbraw/zinc/21/67/43/1081216743.db2.gz YCPYSVKMDIJOCM-NRFANRHFSA-N 1 0 408.462 0.839 20 30 HCEDRO N#CCCN(CCC#N)C(=O)CN1C(=O)N[C@@]2(CC[N@H+](Cc3ccccc3)C2)C1=O 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C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(C[NH+]2CCOCC2)CC1 ZINC000508880059 1077573911 /nfs/dbraw/zinc/57/39/11/1077573911.db2.gz JRBLORJVVBEIGC-OAHLLOKOSA-N 1 0 412.560 0.623 20 30 HCEDRO C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC([N@@H+]2CCO[C@H](C)C2)CC1 ZINC000508885255 1078013578 /nfs/dbraw/zinc/01/35/78/1078013578.db2.gz NVJBNYCOMIULQJ-CABCVRRESA-N 1 0 412.560 0.764 20 30 HCEDRO C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC([N@@H+]2CCO[C@@H](C)C2)CC1 ZINC000508885256 1078013516 /nfs/dbraw/zinc/01/35/16/1078013516.db2.gz NVJBNYCOMIULQJ-GJZGRUSLSA-N 1 0 412.560 0.764 20 30 HCEDRO C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC([N@@H+]2CCO[C@H](C)C2)CC1 ZINC000508885257 1078013429 /nfs/dbraw/zinc/01/34/29/1078013429.db2.gz NVJBNYCOMIULQJ-HUUCEWRRSA-N 1 0 412.560 0.764 20 30 HCEDRO C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC([N@@H+]2CCO[C@@H](C)C2)CC1 ZINC000508885258 1078013601 /nfs/dbraw/zinc/01/36/01/1078013601.db2.gz NVJBNYCOMIULQJ-LSDHHAIUSA-N 1 0 412.560 0.764 20 30 HCEDRO 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C=CCn1c(CC[NH+]2CCN(c3ccccc3)CC2)nnc1N(C)Cc1nnnn1C ZINC000508904295 1080401786 /nfs/dbraw/zinc/40/17/86/1080401786.db2.gz SNJUHFPGZQSQPH-UHFFFAOYSA-N 1 0 422.541 0.989 20 30 HCEDRO C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[NH+](CC2CCOCC2)CC1 ZINC000508939204 1081300171 /nfs/dbraw/zinc/30/01/71/1081300171.db2.gz RFMZYFFEZMIPJX-HNNXBMFYSA-N 1 0 412.560 0.623 20 30 HCEDRO C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[NH+](CC2CCOCC2)CC1 ZINC000508939205 1081300033 /nfs/dbraw/zinc/30/00/33/1081300033.db2.gz RFMZYFFEZMIPJX-OAHLLOKOSA-N 1 0 412.560 0.623 20 30 HCEDRO CC[NH+]1CCN(c2ccc(Cl)cc2NC(=O)C(=O)NCC(=O)NCC#N)CC1 ZINC000508941427 1081302826 /nfs/dbraw/zinc/30/28/26/1081302826.db2.gz IDBPIVGODAZXQY-UHFFFAOYSA-N 1 0 406.874 0.176 20 30 HCEDRO Cc1cnn([C@H]2CC[N@H+](Cc3ccccc3)C2)c1NC(=O)C(=O)NCC(=O)NCC#N ZINC000508942984 1081305781 /nfs/dbraw/zinc/30/57/81/1081305781.db2.gz VBWQYPPZVDUMKU-KRWDZBQOSA-N 1 0 423.477 0.333 20 30 HCEDRO Cc1cnn([C@@H]2CC[N@H+](Cc3ccccc3)C2)c1NC(=O)C(=O)NCC(=O)NCC#N 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/nfs/dbraw/zinc/31/00/27/1081310027.db2.gz IVZZAJGRXXIVJN-INIZCTEOSA-N 1 0 422.555 0.111 20 30 HCEDRO C=CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC000508945080 1081309993 /nfs/dbraw/zinc/30/99/93/1081309993.db2.gz IVZZAJGRXXIVJN-MRXNPFEDSA-N 1 0 422.555 0.111 20 30 HCEDRO Cc1cc(NC(=O)C(=O)NCC(=O)NCC#N)cc(N2CC[NH+](C(C)C)CC2)c1 ZINC000508945561 1081309444 /nfs/dbraw/zinc/30/94/44/1081309444.db2.gz DFLPDGMDXGILFL-UHFFFAOYSA-N 1 0 400.483 0.220 20 30 HCEDRO C=CCn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)C[NH+](CC)CC)CC1 ZINC000508946820 1081307416 /nfs/dbraw/zinc/30/74/16/1081307416.db2.gz VENNWEJPJVCUBE-UHFFFAOYSA-N 1 0 403.531 0.691 20 30 HCEDRO N#CCNC(=O)CNC(=O)C(=O)Nc1ccc(NC(=O)C[NH+]2CCCCCC2)cc1 ZINC000508958592 1081323210 /nfs/dbraw/zinc/32/32/10/1081323210.db2.gz FIDDOWBMSDOOIH-UHFFFAOYSA-N 1 0 414.466 0.196 20 30 HCEDRO Cn1c2ncc(C(=O)N(CC[NH+](C)C)Cc3ccc(C#N)cc3)cc2c(=O)n(C)c1=O ZINC000508961966 1081330895 /nfs/dbraw/zinc/33/08/95/1081330895.db2.gz 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N#CCNC(=O)CNC(=O)C(=O)Nc1cccc(NC(=O)C[NH+]2CCCCCC2)c1 ZINC000509013638 1081355992 /nfs/dbraw/zinc/35/59/92/1081355992.db2.gz HFAAJJXQIYQSSQ-UHFFFAOYSA-N 1 0 414.466 0.196 20 30 HCEDRO COCCC[N@H+](C)CCNC(=O)C(=O)N1CCN(c2ccc(C#N)cc2F)CC1 ZINC000509715512 1074691538 /nfs/dbraw/zinc/69/15/38/1074691538.db2.gz ORQXWMUZDUNYSY-UHFFFAOYSA-N 1 0 405.474 0.430 20 30 HCEDRO COCCC[N@H+](C)CCNC(=O)C(=O)N1CCN(c2ccc(C#N)cc2Cl)CC1 ZINC000509717593 1074692651 /nfs/dbraw/zinc/69/26/51/1074692651.db2.gz VPQLASHILDYBKO-UHFFFAOYSA-N 1 0 421.929 0.945 20 30 HCEDRO COCCC[N@H+](C)CCNC(=O)C(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1 ZINC000509720057 1074682036 /nfs/dbraw/zinc/68/20/36/1074682036.db2.gz IRSNJANMEGRVFQ-IBGZPJMESA-N 1 0 401.511 0.307 20 30 HCEDRO COCCC[N@H+](C)CCNC(=O)C(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1 ZINC000509720059 1074682083 /nfs/dbraw/zinc/68/20/83/1074682083.db2.gz IRSNJANMEGRVFQ-LJQANCHMSA-N 1 0 401.511 0.307 20 30 HCEDRO COCCC[N@H+](C)CCNC(=O)C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000509722159 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Cc1ccc(C(=O)N2CCC([N@H+](C)CCCO)CC2)cc1S(=O)(=O)NCC#N ZINC000534700493 1074678148 /nfs/dbraw/zinc/67/81/48/1074678148.db2.gz NGHJVLFNRHVINH-UHFFFAOYSA-N 1 0 408.524 0.716 20 30 HCEDRO CN(CC(=O)N1CCC([N@H+](C)CCCO)CC1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000534721817 1074697784 /nfs/dbraw/zinc/69/77/84/1074697784.db2.gz OPSUUIJWRSRILD-UHFFFAOYSA-N 1 0 408.524 0.484 20 30 HCEDRO C[N@H+](CCCO)C1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1 ZINC000534727390 1074693569 /nfs/dbraw/zinc/69/35/69/1074693569.db2.gz JJNVVNRMISCPIK-UHFFFAOYSA-N 1 0 408.524 0.797 20 30 HCEDRO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC([N@H+](C)CCCO)CC1 ZINC000534727475 1074693529 /nfs/dbraw/zinc/69/35/29/1074693529.db2.gz NANDJORDZMQLHZ-HNNXBMFYSA-N 1 0 408.524 0.530 20 30 HCEDRO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC([N@H+](C)CCCO)CC1 ZINC000534727484 1074693710 /nfs/dbraw/zinc/69/37/10/1074693710.db2.gz NANDJORDZMQLHZ-OAHLLOKOSA-N 1 0 408.524 0.530 20 30 HCEDRO C[NH2+]CCCc1[nH]nc(NC(=O)c2nc(S(C)(=O)=O)n3ccccc23)c1C#N 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TTZMVIGWFSCFAY-UHFFFAOYSA-N 1 0 408.549 0.830 20 30 HCEDRO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)Nc1ccc(=O)n(CC[NH+](C)C)c1 ZINC000535250183 1074771847 /nfs/dbraw/zinc/77/18/47/1074771847.db2.gz GCRSNPKLNYKZAO-AWEZNQCLSA-N 1 0 417.491 0.587 20 30 HCEDRO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)Nc1ccc(=O)n(CC[NH+](C)C)c1 ZINC000535250204 1074771924 /nfs/dbraw/zinc/77/19/24/1074771924.db2.gz GCRSNPKLNYKZAO-CQSZACIVSA-N 1 0 417.491 0.587 20 30 HCEDRO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)[C@H]1CCSC1 ZINC000535318434 1074788096 /nfs/dbraw/zinc/78/80/96/1074788096.db2.gz TXKNXZLDUOZBHZ-INIZCTEOSA-N 1 0 408.549 0.828 20 30 HCEDRO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)[C@@H]1CCSC1 ZINC000535318448 1074787900 /nfs/dbraw/zinc/78/79/00/1074787900.db2.gz TXKNXZLDUOZBHZ-MRXNPFEDSA-N 1 0 408.549 0.828 20 30 HCEDRO C[NH2+]CCCc1[nH]nc(NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)c1C#N ZINC000535505680 1074813921 /nfs/dbraw/zinc/81/39/21/1074813921.db2.gz LSWKCOCRSZUJCV-UHFFFAOYSA-N 1 0 415.479 0.564 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ZINC000539690874 1075428533 /nfs/dbraw/zinc/42/85/33/1075428533.db2.gz XFWRAXOOXYTLJG-GOSISDBHSA-N 1 0 424.505 0.995 20 30 HCEDRO C=CCNC(=O)CNC(=O)C(=O)Nc1cc(C)nn1[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000539690879 1075428511 /nfs/dbraw/zinc/42/85/11/1075428511.db2.gz XFWRAXOOXYTLJG-SFHVURJKSA-N 1 0 424.505 0.995 20 30 HCEDRO C=CCNC(=O)CNC(=O)C(=O)Nc1cccc(NC(=O)C[NH+]2CCCCCC2)c1 ZINC000539692475 1075428553 /nfs/dbraw/zinc/42/85/53/1075428553.db2.gz ZYDMNWNUZJWELA-UHFFFAOYSA-N 1 0 415.494 0.858 20 30 HCEDRO C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)c1 ZINC000540037298 1075546216 /nfs/dbraw/zinc/54/62/16/1075546216.db2.gz HNWSHGARZOXADF-UHFFFAOYSA-N 1 0 423.535 0.450 20 30 HCEDRO C=CCNS(=O)(=O)c1ccc(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)cc1 ZINC000540037381 1075545963 /nfs/dbraw/zinc/54/59/63/1075545963.db2.gz GBFXFTTXSPSVMT-UHFFFAOYSA-N 1 0 423.535 0.450 20 30 HCEDRO C[C@@H]1[C@H](C)[N@H+](C)CCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000540052846 1075550538 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SDJCLMLLSRMERO-FQEVSTJZSA-N 1 0 421.586 0.934 20 30 HCEDRO CCOCCCNC(=O)C1CC[NH+](CC(=O)N2CCN([C@H](C#N)C(C)C)CC2)CC1 ZINC000540297702 1075609597 /nfs/dbraw/zinc/60/95/97/1075609597.db2.gz SDJCLMLLSRMERO-HXUWFJFHSA-N 1 0 421.586 0.934 20 30 HCEDRO CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CC[C@H](N3CC[NH+](C(C)C)CC3)C2)CC1 ZINC000540347154 1075636013 /nfs/dbraw/zinc/63/60/13/1075636013.db2.gz WIARRPISBFLCFY-LEWJYISDSA-N 1 0 404.603 0.779 20 30 HCEDRO CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CC[C@@H](N3CC[NH+](C(C)C)CC3)C2)CC1 ZINC000540347155 1075636126 /nfs/dbraw/zinc/63/61/26/1075636126.db2.gz WIARRPISBFLCFY-NHCUHLMSSA-N 1 0 404.603 0.779 20 30 HCEDRO CC(C)[C@H](C#N)N1CCN(C(=O)CN2CC[C@@H](N3CC[NH+](C(C)C)CC3)C2)CC1 ZINC000540347156 1075636150 /nfs/dbraw/zinc/63/61/50/1075636150.db2.gz WIARRPISBFLCFY-RTWAWAEBSA-N 1 0 404.603 0.779 20 30 HCEDRO CC(C)[C@H](C#N)N1CCN(C(=O)CN2CC[C@H](N3CC[NH+](C(C)C)CC3)C2)CC1 ZINC000540347157 1075636094 /nfs/dbraw/zinc/63/60/94/1075636094.db2.gz WIARRPISBFLCFY-SFTDATJTSA-N 1 0 404.603 0.779 20 30 HCEDRO CC(C)[C@H](C#N)N1CCN(C(=O)CN2CC[C@H]([NH+]3CCN(C)CC3)[C@@H](C)C2)CC1 ZINC000540348881 1075636588 /nfs/dbraw/zinc/63/65/88/1075636588.db2.gz YOCITNBPTBRBGE-ACRUOGEOSA-N 1 0 404.603 0.637 20 30 HCEDRO CC(C)[C@H](C#N)N1CCN(C(=O)CN2CC[C@@H]([NH+]3CCN(C)CC3)[C@@H](C)C2)CC1 ZINC000540348882 1075636531 /nfs/dbraw/zinc/63/65/31/1075636531.db2.gz YOCITNBPTBRBGE-HBMCJLEFSA-N 1 0 404.603 0.637 20 30 HCEDRO CC(C)[C@H](C#N)N1CCN(C(=O)CN2CC[C@H]([NH+]3CCN(C)CC3)[C@H](C)C2)CC1 ZINC000540348883 1075636438 /nfs/dbraw/zinc/63/64/38/1075636438.db2.gz YOCITNBPTBRBGE-HKBOAZHASA-N 1 0 404.603 0.637 20 30 HCEDRO CC(C)[C@H](C#N)N1CCN(C(=O)CN2CC[C@@H]([NH+]3CCN(C)CC3)[C@H](C)C2)CC1 ZINC000540348884 1075636417 /nfs/dbraw/zinc/63/64/17/1075636417.db2.gz YOCITNBPTBRBGE-NJYVYQBISA-N 1 0 404.603 0.637 20 30 HCEDRO C=CC[C@H](CO)CNC(=O)C(=O)Nc1cccc(C[NH+]2CCC(C(N)=O)CC2)c1 ZINC000540370085 1075637544 /nfs/dbraw/zinc/63/75/44/1075637544.db2.gz MTEAXXOMSLNPAK-INIZCTEOSA-N 1 0 402.495 0.623 20 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CNC(=O)[C@H]1CCC[N@H+](CC(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)C1 ZINC000540551758 1075711460 /nfs/dbraw/zinc/71/14/60/1075711460.db2.gz RWZFNIHGQOUXGP-PKOBYXMFSA-N 1 0 401.486 0.993 20 30 HCEDRO C[NH+](C)CC(=O)N1CCN(CC(=O)N2CCN([C@@H](C#N)c3cccs3)CC2)CC1 ZINC000540560351 1075715975 /nfs/dbraw/zinc/71/59/75/1075715975.db2.gz MZILNDBBADUVBA-KRWDZBQOSA-N 1 0 418.567 0.163 20 30 HCEDRO C[NH+](C)CC(=O)N1CCN(CC(=O)N2CCN([C@H](C#N)c3cccs3)CC2)CC1 ZINC000540560353 1075716156 /nfs/dbraw/zinc/71/61/56/1075716156.db2.gz MZILNDBBADUVBA-QGZVFWFLSA-N 1 0 418.567 0.163 20 30 HCEDRO N#CC1(NC(=O)Cn2cc(S(N)(=O)=O)cn2)CC[NH+](Cc2ccccc2)CC1 ZINC000540622937 1075748369 /nfs/dbraw/zinc/74/83/69/1075748369.db2.gz CVSSBISGLMVYIB-UHFFFAOYSA-N 1 0 402.480 0.205 20 30 HCEDRO C=CCNC(=O)CNC(=O)C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1OCC ZINC000540787655 1075776785 /nfs/dbraw/zinc/77/67/85/1075776785.db2.gz JQHCGUHAXDMOLV-UHFFFAOYSA-N 1 0 403.483 0.194 20 30 HCEDRO CN1CC[N@H+](C)C[C@@H]1CNC(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2Cl)n1 ZINC000541175326 1075852717 /nfs/dbraw/zinc/85/27/17/1075852717.db2.gz HSVJMFWXESQGRV-AWEZNQCLSA-N 1 0 415.885 0.698 20 30 HCEDRO CN1CC[N@H+](C)C[C@H]1CNC(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2Cl)n1 ZINC000541175327 1075852691 /nfs/dbraw/zinc/85/26/91/1075852691.db2.gz HSVJMFWXESQGRV-CQSZACIVSA-N 1 0 415.885 0.698 20 30 HCEDRO COCCOc1ccc(C#N)cc1NC(=O)C(=O)N1CCC([N@H+](C)CCCO)CC1 ZINC000541364208 1075881827 /nfs/dbraw/zinc/88/18/27/1075881827.db2.gz OKRRMOUXVMTBBK-UHFFFAOYSA-N 1 0 418.494 0.827 20 30 HCEDRO COCCOc1ccc(C#N)cc1NC(=O)C(=O)NC1CC[NH+](CCOC)CC1 ZINC000541368019 1075879861 /nfs/dbraw/zinc/87/98/61/1075879861.db2.gz QAALLLRHKPZLBI-UHFFFAOYSA-N 1 0 404.467 0.749 20 30 HCEDRO COCCOc1ccc(C#N)cc1NC(=O)C(=O)NC[C@H]1C[N@H+](CC(C)C)CCO1 ZINC000541383803 1075883101 /nfs/dbraw/zinc/88/31/01/1075883101.db2.gz OTBPCKBJNSELFU-KRWDZBQOSA-N 1 0 418.494 0.995 20 30 HCEDRO COCCOc1ccc(C#N)cc1NC(=O)C(=O)NC[C@@H]1C[N@H+](CC(C)C)CCO1 ZINC000541383804 1075883146 /nfs/dbraw/zinc/88/31/46/1075883146.db2.gz OTBPCKBJNSELFU-QGZVFWFLSA-N 1 0 418.494 0.995 20 30 HCEDRO C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccccc2C[N@H+]2CCC[C@H]2CO)C1=O ZINC000542479960 1077489953 /nfs/dbraw/zinc/48/99/53/1077489953.db2.gz YTOPCLQSDGARHC-KRWDZBQOSA-N 1 0 414.462 0.236 20 30 HCEDRO C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccccc2C[N@H+]2CCC[C@@H]2CO)C1=O ZINC000542479961 1077490104 /nfs/dbraw/zinc/49/01/04/1077490104.db2.gz YTOPCLQSDGARHC-QGZVFWFLSA-N 1 0 414.462 0.236 20 30 HCEDRO C[C@H]([NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1cnn(C)c1 ZINC000542575433 1077912829 /nfs/dbraw/zinc/91/28/29/1077912829.db2.gz ICUBLKIZEFIGHR-HNNXBMFYSA-N 1 0 416.507 0.475 20 30 HCEDRO C[C@@H]([NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1cnn(C)c1 ZINC000542575434 1077912855 /nfs/dbraw/zinc/91/28/55/1077912855.db2.gz ICUBLKIZEFIGHR-OAHLLOKOSA-N 1 0 416.507 0.475 20 30 HCEDRO Cc1cc(NC(=O)C(=O)N2CCC(C)(C[NH+]3CCN(C)CC3)CC2)n(CCC#N)n1 ZINC000542596622 1078105760 /nfs/dbraw/zinc/10/57/60/1078105760.db2.gz GPKBVKCBICFDPY-UHFFFAOYSA-N 1 0 415.542 0.920 20 30 HCEDRO C=CC[NH+]1CCC(NC(=O)C(=O)Nc2cccc3c2CCN3C(=O)COC)CC1 ZINC000542627651 1079029059 /nfs/dbraw/zinc/02/90/59/1079029059.db2.gz PSAXLYRQGBXNGJ-UHFFFAOYSA-N 1 0 400.479 0.927 20 30 HCEDRO C=CC[NH+]1CCC(NC(=O)C(=O)Nc2ccc(S(=O)(=O)NC3CC3)cc2)CC1 ZINC000542628286 1079029297 /nfs/dbraw/zinc/02/92/97/1079029297.db2.gz PQLVTUISZYQSQI-UHFFFAOYSA-N 1 0 406.508 0.832 20 30 HCEDRO CN(CCCc1[nH]nc(N)c1C#N)C(=O)NCc1ccnc(OCC[NH+](C)C)c1 ZINC000542824821 1080341357 /nfs/dbraw/zinc/34/13/57/1080341357.db2.gz HQKTYMZATVRDPU-UHFFFAOYSA-N 1 0 400.487 0.973 20 30 HCEDRO CN(CCCc1[nH]nc(N)c1C#N)C(=O)NCc1cccnc1N1CC[NH+](C)CC1 ZINC000542825739 1080341460 /nfs/dbraw/zinc/34/14/60/1080341460.db2.gz TYXJZCYTZUPDRW-UHFFFAOYSA-N 1 0 411.514 0.785 20 30 HCEDRO Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)C[NH+]2CCC(CC#N)CC2)CC1 ZINC000542879124 1080377753 /nfs/dbraw/zinc/37/77/53/1080377753.db2.gz NAPBRZAHWXKEOD-UHFFFAOYSA-N 1 0 409.512 0.750 20 30 HCEDRO N#Cc1cc(NC(=O)C(=O)Nc2cnn(C[C@@H](O)C[NH+]3CCCC3)c2)ccc1F ZINC000542936994 1080524715 /nfs/dbraw/zinc/52/47/15/1080524715.db2.gz YTSZTGDBVOFWNK-INIZCTEOSA-N 1 0 400.414 0.928 20 30 HCEDRO N#Cc1cc(NC(=O)C(=O)Nc2cnn(C[C@H](O)C[NH+]3CCCC3)c2)ccc1F ZINC000542937001 1080525160 /nfs/dbraw/zinc/52/51/60/1080525160.db2.gz YTSZTGDBVOFWNK-MRXNPFEDSA-N 1 0 400.414 0.928 20 30 HCEDRO COCCN(CC[NH+](C)C)C(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2F)n1 ZINC000542992925 1080757873 /nfs/dbraw/zinc/75/78/73/1080757873.db2.gz RFZMFELQKWPPIH-UHFFFAOYSA-N 1 0 402.430 0.858 20 30 HCEDRO C[NH+]1CCC(O)(CNC(=O)C(=O)Nc2ccn(-c3ccc(C#N)cc3Cl)n2)CC1 ZINC000542999679 1080783968 /nfs/dbraw/zinc/78/39/68/1080783968.db2.gz IDZKFTZKNFMQTN-UHFFFAOYSA-N 1 0 416.869 0.909 20 30 HCEDRO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2C[C@@H]3CC[C@H](O)[C@H]3C2)CC1 ZINC000543182273 1081024421 /nfs/dbraw/zinc/02/44/21/1081024421.db2.gz XGKGZNXCEFYJKX-BZSNNMDCSA-N 1 0 418.519 0.094 20 30 HCEDRO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2C[C@@H]3CC[C@H](O)[C@@H]3C2)CC1 ZINC000543182274 1081024312 /nfs/dbraw/zinc/02/43/12/1081024312.db2.gz XGKGZNXCEFYJKX-KSZLIROESA-N 1 0 418.519 0.094 20 30 HCEDRO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2C[C@@H]3CC[C@@H](O)[C@H]3C2)CC1 ZINC000543182275 1081024599 /nfs/dbraw/zinc/02/45/99/1081024599.db2.gz XGKGZNXCEFYJKX-OKZBNKHCSA-N 1 0 418.519 0.094 20 30 HCEDRO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2C[C@@H]3CC[C@@H](O)[C@@H]3C2)CC1 ZINC000543182276 1081024666 /nfs/dbraw/zinc/02/46/66/1081024666.db2.gz XGKGZNXCEFYJKX-RCCFBDPRSA-N 1 0 418.519 0.094 20 30 HCEDRO COCCOc1ccc(C#N)cc1NC(=O)C(=O)N[C@@H](C)CN1CC[NH+](C)CC1 ZINC000543219444 1081050979 /nfs/dbraw/zinc/05/09/79/1081050979.db2.gz PQPZXLYMTXEWPE-HNNXBMFYSA-N 1 0 403.483 0.274 20 30 HCEDRO COCCOc1ccc(C#N)cc1NC(=O)C(=O)N[C@H](C)CN1CC[NH+](C)CC1 ZINC000543219445 1081051189 /nfs/dbraw/zinc/05/11/89/1081051189.db2.gz PQPZXLYMTXEWPE-OAHLLOKOSA-N 1 0 403.483 0.274 20 30 HCEDRO COCCOc1ccc(C#N)cc1NC(=O)C(=O)NC[C@H](C)C[NH+]1CCN(C)CC1 ZINC000543221811 1081053000 /nfs/dbraw/zinc/05/30/00/1081053000.db2.gz IJXPPNMXBYAMHC-INIZCTEOSA-N 1 0 417.510 0.522 20 30 HCEDRO COCCOc1ccc(C#N)cc1NC(=O)C(=O)NC[C@@H](C)C[NH+]1CCN(C)CC1 ZINC000543221816 1081052949 /nfs/dbraw/zinc/05/29/49/1081052949.db2.gz IJXPPNMXBYAMHC-MRXNPFEDSA-N 1 0 417.510 0.522 20 30 HCEDRO COCCOc1ccc(C#N)cc1NC(=O)C(=O)N1CC[C@@H](C[NH+]2CCOCC2)C1 ZINC000543223320 1081054734 /nfs/dbraw/zinc/05/47/34/1081054734.db2.gz YAAFWQXOKIIYRS-KRWDZBQOSA-N 1 0 416.478 0.703 20 30 HCEDRO COCCOc1ccc(C#N)cc1NC(=O)C(=O)N1CC[C@H](C[NH+]2CCOCC2)C1 ZINC000543223322 1081054580 /nfs/dbraw/zinc/05/45/80/1081054580.db2.gz YAAFWQXOKIIYRS-QGZVFWFLSA-N 1 0 416.478 0.703 20 30 HCEDRO CC[NH+]1CCN([C@@H](C)CNC(=O)C(=O)Nc2cc(C#N)ccc2OCCOC)CC1 ZINC000543240312 1081060526 /nfs/dbraw/zinc/06/05/26/1081060526.db2.gz SDWQPRWOAVEHFH-INIZCTEOSA-N 1 0 417.510 0.664 20 30 HCEDRO CC[NH+]1CCN([C@H](C)CNC(=O)C(=O)Nc2cc(C#N)ccc2OCCOC)CC1 ZINC000543240318 1081060500 /nfs/dbraw/zinc/06/05/00/1081060500.db2.gz SDWQPRWOAVEHFH-MRXNPFEDSA-N 1 0 417.510 0.664 20 30 HCEDRO COCCOc1ccc(C#N)cc1NC(=O)C(=O)NCC1(O)CC[NH+](C(C)C)CC1 ZINC000543273863 1081081202 /nfs/dbraw/zinc/08/12/02/1081081202.db2.gz ZQSWXWVWNHAYGT-UHFFFAOYSA-N 1 0 418.494 0.873 20 30 HCEDRO COC[C@H]([NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C1CC1 ZINC000543482783 1081252453 /nfs/dbraw/zinc/25/24/53/1081252453.db2.gz RLIGIQISOGNXIR-KRWDZBQOSA-N 1 0 406.508 0.406 20 30 HCEDRO COC[C@@H]([NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C1CC1 ZINC000543482784 1081253032 /nfs/dbraw/zinc/25/30/32/1081253032.db2.gz RLIGIQISOGNXIR-QGZVFWFLSA-N 1 0 406.508 0.406 20 30 HCEDRO C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)C(=O)NCC(C)(C)N1CCOCC1 ZINC000549984809 1077275072 /nfs/dbraw/zinc/27/50/72/1077275072.db2.gz GQZKDRRHMTVSAN-UHFFFAOYSA-N 1 0 415.538 0.675 20 30 HCEDRO COCC[N@H+](C)CCN1C[C@@H](NC(=O)c2ccn(-c3cccc(C#N)c3)n2)CC1=O ZINC000552106892 1079398316 /nfs/dbraw/zinc/39/83/16/1079398316.db2.gz UNMOXJGVFYRXDV-KRWDZBQOSA-N 1 0 410.478 0.653 20 30 HCEDRO C[NH+](C)CCCCNS(=O)(=O)c1cccc(NC(=O)Cn2cnc(C#N)n2)c1 ZINC000552765342 1079768466 /nfs/dbraw/zinc/76/84/66/1079768466.db2.gz HMIKKHIVBVNPOJ-UHFFFAOYSA-N 1 0 405.484 0.409 20 30 HCEDRO CC(=O)N1CCC(CNC(=O)C(=O)N(CC[NH+](C)C)Cc2ccc(C#N)cc2)CC1 ZINC000553218816 1080037851 /nfs/dbraw/zinc/03/78/51/1080037851.db2.gz GVVVXBZAUNHKAN-UHFFFAOYSA-N 1 0 413.522 0.823 20 30 HCEDRO COCCC[NH+]1CCC(NC(=O)C(=O)N2CCN(c3ccccc3C#N)CC2)CC1 ZINC000553265823 1080053247 /nfs/dbraw/zinc/05/32/47/1080053247.db2.gz FCMHDIARUBFHRB-UHFFFAOYSA-N 1 0 413.522 0.824 20 30 HCEDRO CC[N@@H+]1CCCC[C@@H]1CNC(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O ZINC000553355472 1080060355 /nfs/dbraw/zinc/06/03/55/1080060355.db2.gz DMWOLBVFOUSSNF-RTBURBONSA-N 1 0 411.506 0.766 20 30 HCEDRO N#Cc1ccc(CN2CC[C@H](NC(=O)C(=O)N[C@@H]3CC[N@@H+](C4CCCC4)C3)C2=O)cc1 ZINC000553357339 1080060788 /nfs/dbraw/zinc/06/07/88/1080060788.db2.gz LIUDKJJSSSGATC-QUCCMNQESA-N 1 0 423.517 0.908 20 30 HCEDRO N#Cc1ccc(CN2CC[C@@H](NC(=O)C(=O)N[C@@H]3CC[N@@H+](C4CCCC4)C3)C2=O)cc1 ZINC000553357340 1080060618 /nfs/dbraw/zinc/06/06/18/1080060618.db2.gz LIUDKJJSSSGATC-UYAOXDASSA-N 1 0 423.517 0.908 20 30 HCEDRO C[C@@H](NC(=O)C(=O)N(CC[NH+](C)C)Cc1ccc(C#N)cc1)[C@@H](C)N1CCOCC1 ZINC000553618237 1080107106 /nfs/dbraw/zinc/10/71/06/1080107106.db2.gz OGWMJHOTJGUAAO-QZTJIDSGSA-N 1 0 415.538 0.674 20 30 HCEDRO C[C@H](NC(=O)C(=O)N(CC[NH+](C)C)Cc1ccc(C#N)cc1)[C@H](C)N1CCOCC1 ZINC000553618238 1080106115 /nfs/dbraw/zinc/10/61/15/1080106115.db2.gz OGWMJHOTJGUAAO-ROUUACIJSA-N 1 0 415.538 0.674 20 30 HCEDRO C[C@H]([C@H](C)NC(=O)C(=O)N(CC[NH+](C)C)Cc1ccc(C#N)cc1)N1CCOCC1 ZINC000553618239 1080107295 /nfs/dbraw/zinc/10/72/95/1080107295.db2.gz OGWMJHOTJGUAAO-ZWKOTPCHSA-N 1 0 415.538 0.674 20 30 HCEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@H]3CC[N@@H+](C4CCCC4)C3)CC2)c1C#N ZINC000553701351 1080192833 /nfs/dbraw/zinc/19/28/33/1080192833.db2.gz SHVFZOKKHFNOMW-INIZCTEOSA-N 1 0 413.526 0.382 20 30 HCEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)N[C@@H]3CC[N@@H+](C4CCCC4)C3)CC2)c1C#N ZINC000553701352 1080198618 /nfs/dbraw/zinc/19/86/18/1080198618.db2.gz SHVFZOKKHFNOMW-MRXNPFEDSA-N 1 0 413.526 0.382 20 30 HCEDRO COCC[N@@H+]1CC[C@@H](NC(=O)C(=O)N[C@H]2CCCN(c3ccc(C#N)cc3)C2=O)C1 ZINC000553712265 1080203259 /nfs/dbraw/zinc/20/32/59/1080203259.db2.gz WKGXETCZISHURD-AEFFLSMTSA-N 1 0 413.478 0.007 20 30 HCEDRO COCC[N@@H+]1CC[C@H](NC(=O)C(=O)N[C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)C1 ZINC000553712267 1080205217 /nfs/dbraw/zinc/20/52/17/1080205217.db2.gz WKGXETCZISHURD-FUHWJXTLSA-N 1 0 413.478 0.007 20 30 HCEDRO COCC[N@@H+]1CC[C@@H](NC(=O)C(=O)N[C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)C1 ZINC000553712268 1080202272 /nfs/dbraw/zinc/20/22/72/1080202272.db2.gz WKGXETCZISHURD-SJLPKXTDSA-N 1 0 413.478 0.007 20 30 HCEDRO COCC[N@@H+]1CC[C@H](NC(=O)C(=O)N[C@H]2CCCN(c3ccc(C#N)cc3)C2=O)C1 ZINC000553712270 1080203414 /nfs/dbraw/zinc/20/34/14/1080203414.db2.gz WKGXETCZISHURD-WMZOPIPTSA-N 1 0 413.478 0.007 20 30 HCEDRO COCC[N@@H+]1CC[C@@H](NC(=O)C(=O)N2CCC(Oc3cccc(C#N)c3)CC2)C1 ZINC000553734715 1080217082 /nfs/dbraw/zinc/21/70/82/1080217082.db2.gz MURXKXVAZAXFFN-QGZVFWFLSA-N 1 0 400.479 0.765 20 30 HCEDRO N#Cc1ncn(CCNC(=O)N2CCN([C@@H]3CC[N@H+](Cc4ccccc4)C3)CC2)n1 ZINC000553958788 1080281700 /nfs/dbraw/zinc/28/17/00/1080281700.db2.gz QVQGOVBTZZLREK-LJQANCHMSA-N 1 0 408.510 0.751 20 30 HCEDRO CC[C@H]1CCCC[N@@H+]1CCNC(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1 ZINC000554231992 1080309951 /nfs/dbraw/zinc/30/99/51/1080309951.db2.gz AHENRBXQNKUULU-KRWDZBQOSA-N 1 0 415.542 0.630 20 30 HCEDRO CC[C@@H]1CCCC[N@@H+]1CCNC(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1 ZINC000554231993 1080311070 /nfs/dbraw/zinc/31/10/70/1080311070.db2.gz AHENRBXQNKUULU-QGZVFWFLSA-N 1 0 415.542 0.630 20 30 HCEDRO N#Cc1ncn(CCNC(=O)N2CCC[C@H](C[NH+]3CCN(c4ccccn4)CC3)C2)n1 ZINC000554291684 1080313059 /nfs/dbraw/zinc/31/30/59/1080313059.db2.gz CXMLKZCXOXWYSF-GOSISDBHSA-N 1 0 423.525 0.789 20 30 HCEDRO C[C@@H]1C[C@@H](NC(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C[N@@H+]1C1CC1 ZINC000554695096 1080334059 /nfs/dbraw/zinc/33/40/59/1080334059.db2.gz UFNZYAZDALQAIV-LSBZLQRGSA-N 1 0 409.490 0.517 20 30 HCEDRO C[NH+](C)CCN(CC(=O)OC(C)(C)C)C(=O)CNS(=O)(=O)c1ccc(C#N)cc1 ZINC000555000118 1080891259 /nfs/dbraw/zinc/89/12/59/1080891259.db2.gz SKCDDDIUSPWKIU-UHFFFAOYSA-N 1 0 424.523 0.568 20 30 HCEDRO C[N@H+](CCCO)C1CCN(C(=O)C(=O)Nc2ccccc2-n2cnc(C#N)n2)CC1 ZINC000555020981 1080917666 /nfs/dbraw/zinc/91/76/66/1080917666.db2.gz GJDYDSILPSYHLB-UHFFFAOYSA-N 1 0 411.466 0.383 20 30 HCEDRO N#Cc1ncn(-c2ccccc2NC(=O)C(=O)N2CC[C@@H](C[NH+]3CCOCC3)C2)n1 ZINC000555030953 1080917772 /nfs/dbraw/zinc/91/77/72/1080917772.db2.gz WHAITMVMQXXQSA-HNNXBMFYSA-N 1 0 409.450 0.258 20 30 HCEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)CC2)c1C#N ZINC000555614151 1081377522 /nfs/dbraw/zinc/37/75/22/1081377522.db2.gz LRZKSSOTUXKJQF-UHFFFAOYSA-N 1 0 415.542 0.674 20 30 HCEDRO CC1CC[NH+](CCNC(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1 ZINC000556071922 1078406593 /nfs/dbraw/zinc/40/65/93/1078406593.db2.gz XTVRRYCOJBFEHW-IBGZPJMESA-N 1 0 411.506 0.623 20 30 HCEDRO CC1CC[NH+](CCNC(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1 ZINC000556071923 1078406517 /nfs/dbraw/zinc/40/65/17/1078406517.db2.gz XTVRRYCOJBFEHW-LJQANCHMSA-N 1 0 411.506 0.623 20 30 HCEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)NCC[N@H+]3CCC[C@H](C)C3)CC2)c1C#N ZINC000556083314 1078423500 /nfs/dbraw/zinc/42/35/00/1078423500.db2.gz AVUIQXAWCXLYDJ-HNNXBMFYSA-N 1 0 401.515 0.097 20 30 HCEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)NCC[N@H+]3CCC[C@@H](C)C3)CC2)c1C#N ZINC000556083315 1078423415 /nfs/dbraw/zinc/42/34/15/1078423415.db2.gz AVUIQXAWCXLYDJ-OAHLLOKOSA-N 1 0 401.515 0.097 20 30 HCEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)NCc2cccc(S(=O)(=O)NC)c2)CC1 ZINC000556123297 1078448427 /nfs/dbraw/zinc/44/84/27/1078448427.db2.gz QMMODIDRAVVUQY-UHFFFAOYSA-N 1 0 408.524 0.368 20 30 HCEDRO C=CC[NH+]1CCC(NC(=O)C(=O)NCCN2CCN(c3ccc(F)cc3)CC2)CC1 ZINC000556192666 1078505883 /nfs/dbraw/zinc/50/58/83/1078505883.db2.gz CHXJQMKSDNSOER-UHFFFAOYSA-N 1 0 417.529 0.831 20 30 HCEDRO C[NH+](C)[C@]1(CNC(=O)C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)CCSC1 ZINC000556204894 1078517620 /nfs/dbraw/zinc/51/76/20/1078517620.db2.gz NLZAYOIGYWVVMP-FQEVSTJZSA-N 1 0 419.526 0.899 20 30 HCEDRO C[NH+](C)[C@@]1(CNC(=O)C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)CCSC1 ZINC000556204895 1078517362 /nfs/dbraw/zinc/51/73/62/1078517362.db2.gz NLZAYOIGYWVVMP-HXUWFJFHSA-N 1 0 419.526 0.899 20 30 HCEDRO C=CC[NH+](CC=C)[C@H](CNC(=O)C(=O)N1CCN(c2cnn(C)c2)C(=O)C1)C(C)C ZINC000556205623 1078518668 /nfs/dbraw/zinc/51/86/68/1078518668.db2.gz GGNSEBKICBVQJR-GOSISDBHSA-N 1 0 416.526 0.410 20 30 HCEDRO C=CC[NH+](CC=C)[C@@H](CNC(=O)C(=O)N1CCN(c2cnn(C)c2)C(=O)C1)C(C)C ZINC000556205624 1078518589 /nfs/dbraw/zinc/51/85/89/1078518589.db2.gz GGNSEBKICBVQJR-SFHVURJKSA-N 1 0 416.526 0.410 20 30 HCEDRO C[NH+](C)[C@@]1(CNC(=O)C(=O)N2CCN(c3ccc(C#N)cn3)CC2)CCSC1 ZINC000556209555 1078533924 /nfs/dbraw/zinc/53/39/24/1078533924.db2.gz YFJHKOQHWNIXDO-LJQANCHMSA-N 1 0 402.524 0.155 20 30 HCEDRO Cc1nn(C)c(N2CCN(C(=O)C(=O)NCc3cccc(C[NH+](C)C)c3)CC2)c1C#N ZINC000556248728 1078556302 /nfs/dbraw/zinc/55/63/02/1078556302.db2.gz JYHRJGLTJAJXPI-UHFFFAOYSA-N 1 0 423.521 0.627 20 30 HCEDRO COCC[N@H+](C)CCCNC(=O)C(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O ZINC000556269802 1078570986 /nfs/dbraw/zinc/57/09/86/1078570986.db2.gz QOVYGAXQTARDSC-GOSISDBHSA-N 1 0 415.494 0.254 20 30 HCEDRO COCC[N@H+](C)CCCNC(=O)C(=O)N[C@H]1CCCN(c2ccc(C#N)cc2)C1=O ZINC000556269808 1078570980 /nfs/dbraw/zinc/57/09/80/1078570980.db2.gz QOVYGAXQTARDSC-SFHVURJKSA-N 1 0 415.494 0.254 20 30 HCEDRO COCC[N@H+](C)CCCNC(=O)C(=O)N1CCN(c2ccc(C#N)cc2F)CC1 ZINC000556270255 1078571447 /nfs/dbraw/zinc/57/14/47/1078571447.db2.gz ZLYDJYIZQVGMLT-UHFFFAOYSA-N 1 0 405.474 0.430 20 30 HCEDRO C[NH2+]CCCc1[nH]nc(NC(=O)c2ccc(CCNS(C)(=O)=O)s2)c1C#N ZINC000556272303 1078573466 /nfs/dbraw/zinc/57/34/66/1078573466.db2.gz BOVTVMLCOHDRFK-UHFFFAOYSA-N 1 0 410.525 0.839 20 30 HCEDRO N#Cc1ccc(N2CCC[C@H](NC(=O)C(=O)N[C@@H]3CC[N@@H+]4CCCC[C@H]34)C2=O)cc1 ZINC000556361236 1078657993 /nfs/dbraw/zinc/65/79/93/1078657993.db2.gz SSBXNUWKZNRFEL-CEXWTWQISA-N 1 0 409.490 0.913 20 30 HCEDRO N#Cc1ccc(N2CCC[C@H](NC(=O)C(=O)N[C@H]3CC[N@@H+]4CCCC[C@@H]34)C2=O)cc1 ZINC000556361239 1078658123 /nfs/dbraw/zinc/65/81/23/1078658123.db2.gz SSBXNUWKZNRFEL-FHWLQOOXSA-N 1 0 409.490 0.913 20 30 HCEDRO N#Cc1ccc(N2CCC[C@H](NC(=O)C(=O)N[C@H]3CC[N@@H+]4CCCC[C@H]34)C2=O)cc1 ZINC000556361242 1078658012 /nfs/dbraw/zinc/65/80/12/1078658012.db2.gz SSBXNUWKZNRFEL-GBESFXJTSA-N 1 0 409.490 0.913 20 30 HCEDRO N#Cc1ccc(N2CCC[C@H](NC(=O)C(=O)N[C@@H]3CC[N@@H+]4CCCC[C@@H]34)C2=O)cc1 ZINC000556361244 1078658108 /nfs/dbraw/zinc/65/81/08/1078658108.db2.gz SSBXNUWKZNRFEL-QYZOEREBSA-N 1 0 409.490 0.913 20 30 HCEDRO Cc1nn(-c2ccc(C#N)cc2)c(NC(=O)C(=O)NCC2(O)CC[NH+](C)CC2)c1C ZINC000556504315 1078791502 /nfs/dbraw/zinc/79/15/02/1078791502.db2.gz SPRWEJYNVKPFPE-UHFFFAOYSA-N 1 0 410.478 0.872 20 30 HCEDRO C[NH+](C)CCNC(=O)Cn1cc(NC(=O)C(=O)NC2(c3cccc(C#N)c3)CC2)cn1 ZINC000556565550 1078840370 /nfs/dbraw/zinc/84/03/70/1078840370.db2.gz AYGYUFIJMXAJAY-UHFFFAOYSA-N 1 0 423.477 0.177 20 30 HCEDRO N#Cc1ccc2ncc(C[NH2+]C3CCN(S(=O)(=O)N4CCOCC4)CC3)n2c1 ZINC000556594511 1078855295 /nfs/dbraw/zinc/85/52/95/1078855295.db2.gz AWRRUKAKEKWHHG-UHFFFAOYSA-N 1 0 404.496 0.337 20 30 HCEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)NCCCn2nc3n(c2=O)CCCC3)CC1 ZINC000556629383 1078868803 /nfs/dbraw/zinc/86/88/03/1078868803.db2.gz FKIWRRBJTRPVPN-UHFFFAOYSA-N 1 0 404.515 0.044 20 30 HCEDRO C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@@H](c2ccc(C)cc2)[NH+](C)C)CC1 ZINC000556653126 1078897965 /nfs/dbraw/zinc/89/79/65/1078897965.db2.gz ODEXZKSEVINQKM-IBGZPJMESA-N 1 0 415.538 0.160 20 30 HCEDRO C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@H](c2ccc(C)cc2)[NH+](C)C)CC1 ZINC000556653127 1078898087 /nfs/dbraw/zinc/89/80/87/1078898087.db2.gz ODEXZKSEVINQKM-LJQANCHMSA-N 1 0 415.538 0.160 20 30 HCEDRO Cc1cc(NC(=O)C(=O)NC[C@@H](O)C[N@@H+]2CCc3ccccc3C2)n(CCC#N)n1 ZINC000556681430 1078905557 /nfs/dbraw/zinc/90/55/57/1078905557.db2.gz XUZWDJNIWUTVTD-GOSISDBHSA-N 1 0 410.478 0.579 20 30 HCEDRO C[NH+](C)[C@H]1CN(C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C[C@@H]1O ZINC000556975322 1079059309 /nfs/dbraw/zinc/05/93/09/1079059309.db2.gz SNLQEWNDVVOVON-ROUUACIJSA-N 1 0 406.508 0.092 20 30 HCEDRO CNC(=O)C1CCC(NC(=O)C(=O)N(CC[NH+](C)C)Cc2ccc(C#N)cc2)CC1 ZINC000557000277 1079076856 /nfs/dbraw/zinc/07/68/56/1079076856.db2.gz WLYWXWVLUUEKGK-UHFFFAOYSA-N 1 0 413.522 0.869 20 30 HCEDRO N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)C(=O)N[C@H]2CC[N@@H+](C3CC3)C2)CC1 ZINC000557011530 1079082942 /nfs/dbraw/zinc/08/29/42/1079082942.db2.gz JPKRXQPPJWWWKQ-AWEZNQCLSA-N 1 0 424.461 0.808 20 30 HCEDRO N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)C(=O)N[C@@H]2CC[N@@H+](C3CC3)C2)CC1 ZINC000557011538 1079083004 /nfs/dbraw/zinc/08/30/04/1079083004.db2.gz JPKRXQPPJWWWKQ-CQSZACIVSA-N 1 0 424.461 0.808 20 30 HCEDRO C[C@@H](CC[NH+](C)C)NC(=O)C(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000557015797 1079087956 /nfs/dbraw/zinc/08/79/56/1079087956.db2.gz PRDSVHKGQLQQMH-AWEZNQCLSA-N 1 0 414.466 0.911 20 30 HCEDRO C[C@H](CC[NH+](C)C)NC(=O)C(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000557015798 1079088049 /nfs/dbraw/zinc/08/80/49/1079088049.db2.gz PRDSVHKGQLQQMH-CQSZACIVSA-N 1 0 414.466 0.911 20 30 HCEDRO C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C)C(=O)NCC[NH+]2CCCCC2)cc1 ZINC000557026495 1079090868 /nfs/dbraw/zinc/09/08/68/1079090868.db2.gz HCDYVSZUIMCXGP-MRXNPFEDSA-N 1 0 422.551 0.871 20 30 HCEDRO C[N@@H+]1CC[C@@H]2CCN(C(=O)C(=O)N[C@@H]3CCN(Cc4ccc(C#N)cc4)C3=O)[C@@H]2C1 ZINC000572517810 1077320924 /nfs/dbraw/zinc/32/09/24/1077320924.db2.gz JYWYOZZAIIUKKC-GUDVDZBRSA-N 1 0 409.490 0.328 20 30 HCEDRO N#Cc1ccc(S(=O)(=O)NCC(=O)NCC2([NH+]3CCOCC3)CCCCC2)cc1 ZINC000603492112 1073534514 /nfs/dbraw/zinc/53/45/14/1073534514.db2.gz GDBXEVQURKFPEU-UHFFFAOYSA-N 1 0 420.535 0.988 20 30 HCEDRO 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ZINC000603732535 1073615003 /nfs/dbraw/zinc/61/50/03/1073615003.db2.gz SZDODKOHIIOVAO-UHFFFAOYSA-N 1 0 404.536 0.713 20 30 HCEDRO C[NH+](C)C1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000603848814 1073643357 /nfs/dbraw/zinc/64/33/57/1073643357.db2.gz XHQCYCDQCIGQDB-UHFFFAOYSA-N 1 0 419.551 0.417 20 30 HCEDRO COC(=O)[C@@H](C)C[N@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000603850202 1073643867 /nfs/dbraw/zinc/64/38/67/1073643867.db2.gz GTDSBQWOKORFBE-HNNXBMFYSA-N 1 0 422.507 0.132 20 30 HCEDRO COC(=O)[C@H](C)C[N@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000603850203 1073644299 /nfs/dbraw/zinc/64/42/99/1073644299.db2.gz GTDSBQWOKORFBE-OAHLLOKOSA-N 1 0 422.507 0.132 20 30 HCEDRO CCN(CCC#N)C(=O)C[NH+]1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000603852216 1073643961 /nfs/dbraw/zinc/64/39/61/1073643961.db2.gz RNMGZZCERUDLGD-UHFFFAOYSA-N 1 0 421.523 0.747 20 30 HCEDRO CC[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C[C@@H]1CCOC1 ZINC000603854797 1073644779 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C[N@@H+]1CCCN(CCCNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1 ZINC000609619827 1078494362 /nfs/dbraw/zinc/49/43/62/1078494362.db2.gz HULOILCXNJCMPF-UHFFFAOYSA-N 1 0 407.540 0.636 20 30 HCEDRO Cc1ccc(C(=O)NCCCN2CCC[N@@H+](C)CC2)cc1S(=O)(=O)NCC#N ZINC000609623871 1078496510 /nfs/dbraw/zinc/49/65/10/1078496510.db2.gz DZOAFLVQZIEPLT-UHFFFAOYSA-N 1 0 407.540 0.554 20 30 HCEDRO Cc1ccc(C(=O)N2CCN([C@@H]3CCC[N@@H+](C)C3)CC2)cc1S(=O)(=O)NCC#N ZINC000609664862 1078505954 /nfs/dbraw/zinc/50/59/54/1078505954.db2.gz LHYYLRAFCWYEKL-GOSISDBHSA-N 1 0 419.551 0.649 20 30 HCEDRO Cc1ccc(C(=O)N2CCN([C@H]3CCC[N@@H+](C)C3)CC2)cc1S(=O)(=O)NCC#N ZINC000609664863 1078505677 /nfs/dbraw/zinc/50/56/77/1078505677.db2.gz LHYYLRAFCWYEKL-SFHVURJKSA-N 1 0 419.551 0.649 20 30 HCEDRO C[N@@H+]1CCC[C@H](N2CCN(C(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)CC2)C1 ZINC000609665371 1078504757 /nfs/dbraw/zinc/50/47/57/1078504757.db2.gz LNSGNQHLGLOFPN-SFHVURJKSA-N 1 0 419.551 0.731 20 30 HCEDRO 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20 30 HCEDRO CC(C)Oc1ccc(C#N)cc1NC(=O)C(=O)NCCC[N@@H+]1CCC[C@H]1C(N)=O ZINC000609954066 1078571725 /nfs/dbraw/zinc/57/17/25/1078571725.db2.gz RGLDNVWRMJINCC-INIZCTEOSA-N 1 0 401.467 0.740 20 30 HCEDRO CC(C)(C#N)c1ccc(NC(=O)C(=O)NCCCC[NH+]2CCN(CCO)CC2)cc1 ZINC000609957503 1078574145 /nfs/dbraw/zinc/57/41/45/1078574145.db2.gz NDLWYEMCLWLHGQ-UHFFFAOYSA-N 1 0 415.538 0.933 20 30 HCEDRO Cn1c(=O)c(C#N)c(N2CCN(c3ccccc3OCC[NH+](C)C)CC2)n(C)c1=O ZINC000609965339 1078576959 /nfs/dbraw/zinc/57/69/59/1078576959.db2.gz CKFYJRDJQSXHER-UHFFFAOYSA-N 1 0 412.494 0.223 20 30 HCEDRO CN(CC(=O)N(CCC#N)CCC[NH+](C)C)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000609987318 1078583158 /nfs/dbraw/zinc/58/31/58/1078583158.db2.gz RVUQHFCQCJNTKM-UHFFFAOYSA-N 1 0 411.484 0.909 20 30 HCEDRO CCO[C@@H]1CCC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000610002105 1078589131 /nfs/dbraw/zinc/58/91/31/1078589131.db2.gz CVIIUUCNJUTNMP-GOSISDBHSA-N 1 0 420.535 0.892 20 30 HCEDRO CCO[C@H]1CCC[N@H+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000610002106 1078589249 /nfs/dbraw/zinc/58/92/49/1078589249.db2.gz CVIIUUCNJUTNMP-SFHVURJKSA-N 1 0 420.535 0.892 20 30 HCEDRO Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC[N@H+](C[C@H]4CCCO4)CC3)CC2)o1 ZINC000610002753 1078588617 /nfs/dbraw/zinc/58/86/17/1078588617.db2.gz KFJNGDLXRHFJPL-GOSISDBHSA-N 1 0 416.526 0.690 20 30 HCEDRO Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC[N@H+](C[C@@H]4CCCO4)CC3)CC2)o1 ZINC000610002754 1078588522 /nfs/dbraw/zinc/58/85/22/1078588522.db2.gz KFJNGDLXRHFJPL-SFHVURJKSA-N 1 0 416.526 0.690 20 30 HCEDRO C[NH+](C)CC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)CC1 ZINC000610007241 1078591120 /nfs/dbraw/zinc/59/11/20/1078591120.db2.gz FEOIUYLKNBTVLQ-UHFFFAOYSA-N 1 0 404.414 0.972 20 30 HCEDRO COCCN(CCC#N)C(=O)C(=O)Nc1ccc2oc(=O)n(CC[NH+](C)C)c2c1 ZINC000615256157 1078645860 /nfs/dbraw/zinc/64/58/60/1078645860.db2.gz XPKIJUXPCRNYLN-UHFFFAOYSA-N 1 0 403.439 0.483 20 30 HCEDRO COCCN(CCC#N)C(=O)C(=O)Nc1cccc(C[NH+]2CCC(C(N)=O)CC2)c1 ZINC000615256327 1078646258 /nfs/dbraw/zinc/64/62/58/1078646258.db2.gz LQGGIRQPCGGDDA-UHFFFAOYSA-N 1 0 415.494 0.711 20 30 HCEDRO C[NH+]1CCC(N2CC[C@H](NC(=O)C(=O)Nc3cnn(-c4ncccc4C#N)c3)C2)CC1 ZINC000615311805 1078655172 /nfs/dbraw/zinc/65/51/72/1078655172.db2.gz SNPCUOJOMIAFTH-INIZCTEOSA-N 1 0 422.493 0.362 20 30 HCEDRO C[NH+]1CCC(N2CC[C@@H](NC(=O)C(=O)Nc3cnn(-c4ncccc4C#N)c3)C2)CC1 ZINC000615311806 1078655023 /nfs/dbraw/zinc/65/50/23/1078655023.db2.gz SNPCUOJOMIAFTH-MRXNPFEDSA-N 1 0 422.493 0.362 20 30 HCEDRO COc1ccc(C#N)cc1NC(=O)C(=O)N[C@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC000615315123 1078656658 /nfs/dbraw/zinc/65/66/58/1078656658.db2.gz DLTNERGJHSEHHA-INIZCTEOSA-N 1 0 401.467 0.028 20 30 HCEDRO COc1ccc(C#N)cc1NC(=O)C(=O)N[C@@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC000615315124 1078656707 /nfs/dbraw/zinc/65/67/07/1078656707.db2.gz DLTNERGJHSEHHA-MRXNPFEDSA-N 1 0 401.467 0.028 20 30 HCEDRO CCOc1ccc(C#N)cc1NC(=O)C(=O)N[C@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC000615315155 1078656547 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N#C[C@]1(F)CCN(C(=O)C(=O)Nc2cccc(C[NH+]3CCC(C(N)=O)CC3)c2)C1 ZINC000615631253 1078679960 /nfs/dbraw/zinc/67/99/60/1078679960.db2.gz KLFOWOVBDUYYSR-HXUWFJFHSA-N 1 0 401.442 0.787 20 30 HCEDRO C[NH+]1CCN(CCOc2ccc(NC(=O)C(=O)N3CC[C@](F)(C#N)C3)cc2)CC1 ZINC000615634893 1078680772 /nfs/dbraw/zinc/68/07/72/1078680772.db2.gz MGPFITSTCNSMJX-FQEVSTJZSA-N 1 0 403.458 0.715 20 30 HCEDRO C[NH+]1CCN(CCOc2ccc(NC(=O)C(=O)N3CC[C@@](F)(C#N)C3)cc2)CC1 ZINC000615634899 1078680739 /nfs/dbraw/zinc/68/07/39/1078680739.db2.gz MGPFITSTCNSMJX-HXUWFJFHSA-N 1 0 403.458 0.715 20 30 HCEDRO Cc1nn(C)c(N2CCN(C(=O)N[C@H]3CC[N@@H+](C4CCN(C)CC4)C3)CC2)c1C#N ZINC000615952932 1078707443 /nfs/dbraw/zinc/70/74/43/1078707443.db2.gz UQQZKHGEGPLMEO-KRWDZBQOSA-N 1 0 414.558 0.600 20 30 HCEDRO Cc1nn(C)c(N2CCN(C(=O)N[C@@H]3CC[N@@H+](C4CCN(C)CC4)C3)CC2)c1C#N ZINC000615952935 1078707535 /nfs/dbraw/zinc/70/75/35/1078707535.db2.gz UQQZKHGEGPLMEO-QGZVFWFLSA-N 1 0 414.558 0.600 20 30 HCEDRO 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CC[C@@]1([NH2+]CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CCOC1 ZINC000616866074 1078783030 /nfs/dbraw/zinc/78/30/30/1078783030.db2.gz LRHINLBNITYRCR-LJQANCHMSA-N 1 0 406.508 0.550 20 30 HCEDRO C[NH+]1CCN(C(C)(C)CNC(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1 ZINC000617045913 1078801450 /nfs/dbraw/zinc/80/14/50/1078801450.db2.gz UWUPXKBOBXQSCL-IBGZPJMESA-N 1 0 412.538 0.984 20 30 HCEDRO C[NH+]1CCN(C(C)(C)CNC(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1 ZINC000617045918 1078801487 /nfs/dbraw/zinc/80/14/87/1078801487.db2.gz UWUPXKBOBXQSCL-LJQANCHMSA-N 1 0 412.538 0.984 20 30 HCEDRO N#Cc1ccc(CN2CC[C@H](NC(=O)N3CC[NH+]([C@H]4CCC[C@H]4O)CC3)C2=O)cc1 ZINC000617055605 1078802220 /nfs/dbraw/zinc/80/22/20/1078802220.db2.gz JEVNKCFQOQCTPR-SLFFLAALSA-N 1 0 411.506 0.900 20 30 HCEDRO N#Cc1ccc(CN2CC[C@H](NC(=O)N3CC[NH+]([C@@H]4CCC[C@@H]4O)CC3)C2=O)cc1 ZINC000617055608 1078802198 /nfs/dbraw/zinc/80/21/98/1078802198.db2.gz JEVNKCFQOQCTPR-ZCNNSNEGSA-N 1 0 411.506 0.900 20 30 HCEDRO C[NH+](C)CCn1cc(NC(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)cn1 ZINC000617091869 1078804201 /nfs/dbraw/zinc/80/42/01/1078804201.db2.gz KWGCBHKIRPGYGJ-GOSISDBHSA-N 1 0 423.477 0.172 20 30 HCEDRO C[NH+](C)CCn1cc(NC(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)cn1 ZINC000617091870 1078804186 /nfs/dbraw/zinc/80/41/86/1078804186.db2.gz KWGCBHKIRPGYGJ-SFHVURJKSA-N 1 0 423.477 0.172 20 30 HCEDRO C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCC([NH+](C)C)CC2)cc1 ZINC000617665176 1078833948 /nfs/dbraw/zinc/83/39/48/1078833948.db2.gz OMINZFZSFHNFAE-UHFFFAOYSA-N 1 0 408.524 0.984 20 30 HCEDRO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCC23CCOCC3)CC1 ZINC000618318357 1078858652 /nfs/dbraw/zinc/85/86/52/1078858652.db2.gz TWBMLFPCJDTKLR-UHFFFAOYSA-N 1 0 418.519 0.646 20 30 HCEDRO Cc1nc(C#N)c(N2CCN(C(=O)C[NH+]3CCC4(CCN(C)C4=O)CC3)CC2)o1 ZINC000618547376 1078864093 /nfs/dbraw/zinc/86/40/93/1078864093.db2.gz FDOFNEKSQXFJGW-UHFFFAOYSA-N 1 0 400.483 0.448 20 30 HCEDRO C[NH+](C)CCNC(=O)Cn1cc(NC(=O)C(=O)N[C@@H]2CCc3cc(C#N)ccc32)cn1 ZINC000618877989 1078876684 /nfs/dbraw/zinc/87/66/84/1078876684.db2.gz QPRJUYHWTMPXQI-GOSISDBHSA-N 1 0 423.477 0.175 20 30 HCEDRO C[NH+](C)CCNC(=O)Cn1cc(NC(=O)C(=O)N[C@H]2CCc3cc(C#N)ccc32)cn1 ZINC000618877990 1078876669 /nfs/dbraw/zinc/87/66/69/1078876669.db2.gz QPRJUYHWTMPXQI-SFHVURJKSA-N 1 0 423.477 0.175 20 30 HCEDRO CS(=O)(=O)N1CCN(CC[NH2+]Cc2cn(CCC#N)nc2-c2ccncc2)CC1 ZINC000618967137 1078879394 /nfs/dbraw/zinc/87/93/94/1078879394.db2.gz ZKISOCGDBGIMGP-UHFFFAOYSA-N 1 0 417.539 0.526 20 30 HCEDRO CC(C)(C)n1cc(C#N)cc1NC(=O)C(=O)N[C@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC000619077268 1078885132 /nfs/dbraw/zinc/88/51/32/1078885132.db2.gz KVYOLLXCMJPVJZ-KRWDZBQOSA-N 1 0 416.526 0.576 20 30 HCEDRO CC(C)(C)n1cc(C#N)cc1NC(=O)C(=O)N[C@@H]1CC[N@H+](CCN2CCOCC2)C1 ZINC000619077277 1078885071 /nfs/dbraw/zinc/88/50/71/1078885071.db2.gz KVYOLLXCMJPVJZ-QGZVFWFLSA-N 1 0 416.526 0.576 20 30 HCEDRO C[NH+]1CCN(CCNC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC1 ZINC000619216678 1078890521 /nfs/dbraw/zinc/89/05/21/1078890521.db2.gz YHWDETQVSZTNDK-UHFFFAOYSA-N 1 0 419.551 0.323 20 30 HCEDRO CC(C)CC(=O)N[C@@H](CC(N)=O)C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000619567601 1078913874 /nfs/dbraw/zinc/91/38/74/1078913874.db2.gz CTTYXGNJNOKDJF-IBGZPJMESA-N 1 0 413.522 0.999 20 30 HCEDRO CC(C)CC(=O)N[C@H](CC(N)=O)C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000619567602 1078913775 /nfs/dbraw/zinc/91/37/75/1078913775.db2.gz CTTYXGNJNOKDJF-LJQANCHMSA-N 1 0 413.522 0.999 20 30 HCEDRO CC[NH+](CC)CCCNC(=O)C1CCN(S(=O)(=O)N2CCO[C@@H](C#N)C2)CC1 ZINC000619707768 1078928596 /nfs/dbraw/zinc/92/85/96/1078928596.db2.gz ITCUUTVVMWJJGO-KRWDZBQOSA-N 1 0 415.560 0.016 20 30 HCEDRO CC[NH+](CC)CCCNC(=O)C1CCN(S(=O)(=O)N2CCO[C@H](C#N)C2)CC1 ZINC000619707769 1078928490 /nfs/dbraw/zinc/92/84/90/1078928490.db2.gz ITCUUTVVMWJJGO-QGZVFWFLSA-N 1 0 415.560 0.016 20 30 HCEDRO CS(=O)(=O)NC1CC(NC(=O)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)C1 ZINC000619763457 1078933569 /nfs/dbraw/zinc/93/35/69/1078933569.db2.gz UYUXUZWPJDJGLB-UHFFFAOYSA-N 1 0 405.524 0.856 20 30 HCEDRO C=CCNS(=O)(=O)c1ccc(C(=O)N2CCC([N@H+]3CCC[C@@H]3C(N)=O)CC2)cc1 ZINC000623205015 1079192711 /nfs/dbraw/zinc/19/27/11/1079192711.db2.gz AORYJBKOMPQNTM-GOSISDBHSA-N 1 0 420.535 0.705 20 30 HCEDRO C=CCNS(=O)(=O)c1ccc(C(=O)N2CCC([N@H+]3CCC[C@H]3C(N)=O)CC2)cc1 ZINC000623205016 1079193666 /nfs/dbraw/zinc/19/36/66/1079193666.db2.gz AORYJBKOMPQNTM-SFHVURJKSA-N 1 0 420.535 0.705 20 30 HCEDRO C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC([N@H+]3CCC[C@@H]3C(N)=O)CC2)c1 ZINC000623205435 1079199108 /nfs/dbraw/zinc/19/91/08/1079199108.db2.gz OVLFHAUUJMDLJQ-GOSISDBHSA-N 1 0 420.535 0.705 20 30 HCEDRO C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC([N@H+]3CCC[C@H]3C(N)=O)CC2)c1 ZINC000623205436 1079199239 /nfs/dbraw/zinc/19/92/39/1079199239.db2.gz OVLFHAUUJMDLJQ-SFHVURJKSA-N 1 0 420.535 0.705 20 30 HCEDRO C=CCN1C(=O)C(=O)N(CC(=O)NC[C@@H](c2ccccc2OC)[NH+]2CCCC2)C1=O ZINC000623206659 1079198933 /nfs/dbraw/zinc/19/89/33/1079198933.db2.gz PVUXEKJYCAITPD-INIZCTEOSA-N 1 0 414.462 0.925 20 30 HCEDRO C=CCN1C(=O)C(=O)N(CC(=O)NC[C@H](c2ccccc2OC)[NH+]2CCCC2)C1=O ZINC000623206660 1079199067 /nfs/dbraw/zinc/19/90/67/1079199067.db2.gz PVUXEKJYCAITPD-MRXNPFEDSA-N 1 0 414.462 0.925 20 30 HCEDRO C=CCN1C(=O)C(=O)N(CC(=O)N2CCC[N@@H+](Cc3ccc(OC)cc3)CC2)C1=O ZINC000623214654 1079200448 /nfs/dbraw/zinc/20/04/48/1079200448.db2.gz ZQMYHNSSNCCRBD-UHFFFAOYSA-N 1 0 414.462 0.706 20 30 HCEDRO C=CCN1C(=O)C(=O)N(CC(=O)N(C[C@@H](O)CC(C)(C)C)C2CC[NH+](C)CC2)C1=O ZINC000670396915 1078317144 /nfs/dbraw/zinc/31/71/44/1078317144.db2.gz LEMQBNHLMMWHMD-INIZCTEOSA-N 1 0 422.526 0.683 20 30 HCEDRO C=CCN1C(=O)C(=O)N(CC(=O)N(C[C@H](O)CC(C)(C)C)C2CC[NH+](C)CC2)C1=O ZINC000670396916 1078317084 /nfs/dbraw/zinc/31/70/84/1078317084.db2.gz LEMQBNHLMMWHMD-MRXNPFEDSA-N 1 0 422.526 0.683 20 30 HCEDRO C=CC[NH+]1CCC(NC(=O)C(=O)NCc2ccc(CS(=O)(=O)NC)cc2)CC1 ZINC000670741542 1078597427 /nfs/dbraw/zinc/59/74/27/1078597427.db2.gz WDJBAQGYHAMTRT-UHFFFAOYSA-N 1 0 408.524 0.119 20 30 HCEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)NCc2ccc(CS(=O)(=O)NC)cc2)CC1 ZINC000670742320 1078613323 /nfs/dbraw/zinc/61/33/23/1078613323.db2.gz QOKKILVWDGCCTP-UHFFFAOYSA-N 1 0 422.551 0.509 20 30 HCEDRO C=CC[NH+]1CCC(NC(=O)C(=O)NCc2ccc(N(C)S(C)(=O)=O)cc2)CC1 ZINC000672355897 1080573713 /nfs/dbraw/zinc/57/37/13/1080573713.db2.gz PRTVMLULUVTRGJ-UHFFFAOYSA-N 1 0 408.524 0.465 20 30 HCEDRO C=CC[NH+]1CCC(NC(=O)C(=O)NCc2ccc(N3CCCS3(=O)=O)cc2)CC1 ZINC000672355969 1080573776 /nfs/dbraw/zinc/57/37/76/1080573776.db2.gz PVOOPFXKEZVPFA-UHFFFAOYSA-N 1 0 420.535 0.609 20 30 HCEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)N[C@H]2CCN(c3ccccc3C(N)=O)C2)CC1 ZINC000672356767 1080573944 /nfs/dbraw/zinc/57/39/44/1080573944.db2.gz LLAZGEPESNVFCK-KRWDZBQOSA-N 1 0 413.522 0.637 20 30 HCEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)N[C@@H]2CCN(c3ccccc3C(N)=O)C2)CC1 ZINC000672356768 1080573764 /nfs/dbraw/zinc/57/37/64/1080573764.db2.gz LLAZGEPESNVFCK-QGZVFWFLSA-N 1 0 413.522 0.637 20 30 HCEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)NCC2(N3CCOCC3)CC(OCC)C2)CC1 ZINC000672356853 1080574939 /nfs/dbraw/zinc/57/49/39/1080574939.db2.gz SALZZQZZKBWYQX-UHFFFAOYSA-N 1 0 422.570 0.529 20 30 HCEDRO C=C(C)C[NH+]1CCC(NC(=O)C(=O)NCc2ccc(N(C)S(C)(=O)=O)cc2)CC1 ZINC000672357353 1080575121 /nfs/dbraw/zinc/57/51/21/1080575121.db2.gz IEMXIYWRISJORD-UHFFFAOYSA-N 1 0 422.551 0.855 20 30 HCEDRO C=CCN(CCc1ccco1)C(=O)C(=O)NC1CC[NH+](CCC(=O)N(C)C)CC1 ZINC000672513387 1080656014 /nfs/dbraw/zinc/65/60/14/1080656014.db2.gz ZVGRPKUEYJHRJV-UHFFFAOYSA-N 1 0 404.511 0.896 20 30 HCEDRO C=CCN1CC[C@H](N(C)C(=O)C(=O)N[C@H]2CC[N@@H+](CCCOCC)C[C@@H]2C)C1=O ZINC000672648271 1080751742 /nfs/dbraw/zinc/75/17/42/1080751742.db2.gz SZBMKURTBKAZPX-BZSNNMDCSA-N 1 0 408.543 0.485 20 30 HCEDRO C=CCN1CC[C@H](N(C)C(=O)C(=O)N[C@@H]2CC[N@@H+](CCCOCC)C[C@@H]2C)C1=O ZINC000672648272 1080751593 /nfs/dbraw/zinc/75/15/93/1080751593.db2.gz SZBMKURTBKAZPX-KSZLIROESA-N 1 0 408.543 0.485 20 30 HCEDRO C=CCN1CC[C@H](N(C)C(=O)C(=O)N[C@@H]2CC[N@@H+](CCCOCC)C[C@H]2C)C1=O ZINC000672648273 1080751804 /nfs/dbraw/zinc/75/18/04/1080751804.db2.gz SZBMKURTBKAZPX-KURKYZTESA-N 1 0 408.543 0.485 20 30 HCEDRO C=CCN1CC[C@H](N(C)C(=O)C(=O)N[C@H]2CC[N@@H+](CCCOCC)C[C@H]2C)C1=O ZINC000672648274 1080751872 /nfs/dbraw/zinc/75/18/72/1080751872.db2.gz SZBMKURTBKAZPX-SQNIBIBYSA-N 1 0 408.543 0.485 20 30 HCEDRO C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@H]2CCCC[N@H+]2CC(C)C)CC1 ZINC000673275999 1080961901 /nfs/dbraw/zinc/96/19/01/1080961901.db2.gz UPXQUDYJOGCSHD-GOSISDBHSA-N 1 0 407.559 0.060 20 30 HCEDRO C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@@H]2CCCC[N@H+]2CC(C)C)CC1 ZINC000673276003 1080961860 /nfs/dbraw/zinc/96/18/60/1080961860.db2.gz UPXQUDYJOGCSHD-SFHVURJKSA-N 1 0 407.559 0.060 20 30 HCEDRO C=CCNS(=O)(=O)c1cccc(C(=O)NC2CC[NH+]([C@@H]3CCN(C)C3=O)CC2)c1 ZINC000673501758 1081186864 /nfs/dbraw/zinc/18/68/64/1081186864.db2.gz IKLPDXMULKAIBV-GOSISDBHSA-N 1 0 420.535 0.576 20 30 HCEDRO C=CCNS(=O)(=O)c1cccc(C(=O)NC2CC[NH+]([C@H]3CCN(C)C3=O)CC2)c1 ZINC000673501760 1081187003 /nfs/dbraw/zinc/18/70/03/1081187003.db2.gz IKLPDXMULKAIBV-SFHVURJKSA-N 1 0 420.535 0.576 20 30 HCEDRO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)COC(=O)CNC(=O)c2ccc(C#N)cc2)C1 ZINC000727008189 1077545788 /nfs/dbraw/zinc/54/57/88/1077545788.db2.gz MILQNVDWFBYDNF-GOSISDBHSA-N 1 0 416.478 0.304 20 30 HCEDRO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)COC(=O)CNC(=O)c2ccc(C#N)cc2)C1 ZINC000727008191 1077546536 /nfs/dbraw/zinc/54/65/36/1077546536.db2.gz MILQNVDWFBYDNF-SFHVURJKSA-N 1 0 416.478 0.304 20 30 HCEDRO NC(=[NH+]OCC(=O)N1CCC2(CC1)OCCO2)c1ccc(N2CCC(O)CC2)cc1 ZINC000761313957 1073520855 /nfs/dbraw/zinc/52/08/55/1073520855.db2.gz VCGXRXKYWVWZAM-UHFFFAOYSA-N 1 0 418.494 0.650 20 30 HCEDRO C#CCN1CCN(C(=O)c2cc(S(=O)(=O)NCCC[NH+](C)C)ccc2C)CC1 ZINC000761752046 1077653353 /nfs/dbraw/zinc/65/33/53/1077653353.db2.gz MDYWVRKFKQMNAB-UHFFFAOYSA-N 1 0 406.552 0.616 20 30 HCEDRO O=C(CCNC(=O)C1N=CC=CC1=O)N[C@@H]1C[N@@H+](Cc2ccccc2)CC[C@H]1CO ZINC000761979644 1077787391 /nfs/dbraw/zinc/78/73/91/1077787391.db2.gz DKLCNGZWUVJQOU-ALQZDLGESA-N 1 0 412.490 0.902 20 30 HCEDRO O=C(CCNC(=O)C1N=CC=CC1=O)N[C@@H]1C[N@@H+](Cc2ccccc2)CC[C@H]1CO ZINC000761979645 1077787521 /nfs/dbraw/zinc/78/75/21/1077787521.db2.gz DKLCNGZWUVJQOU-CKVSNKFESA-N 1 0 412.490 0.902 20 30 HCEDRO O=C(CCNC(=O)C1N=CC=CC1=O)N[C@@H]1C[N@@H+](Cc2ccccc2)CC[C@@H]1CO ZINC000761979646 1077787479 /nfs/dbraw/zinc/78/74/79/1077787479.db2.gz DKLCNGZWUVJQOU-IPCNLGOESA-N 1 0 412.490 0.902 20 30 HCEDRO O=C(CCNC(=O)C1N=CC=CC1=O)N[C@@H]1C[N@@H+](Cc2ccccc2)CC[C@@H]1CO ZINC000761979647 1077787239 /nfs/dbraw/zinc/78/72/39/1077787239.db2.gz DKLCNGZWUVJQOU-ZQPHCFLCSA-N 1 0 412.490 0.902 20 30 HCEDRO C#CCC[NH+]1CCN(CCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 ZINC000762292722 1077837450 /nfs/dbraw/zinc/83/74/50/1077837450.db2.gz BCNUNQJKBLYCMA-UHFFFAOYSA-N 1 0 407.536 0.727 20 30 HCEDRO CC#CCN1C(=O)[C@H](CC(=O)NCC[NH+](C)C)SC1=Nc1ccc(C(N)=O)cc1 ZINC000762511416 1077856629 /nfs/dbraw/zinc/85/66/29/1077856629.db2.gz QIYYAXZLHDTDPE-INIZCTEOSA-N 1 0 415.519 0.808 20 30 HCEDRO CC#CCN1C(=O)[C@@H](CC(=O)NCC[NH+](C)C)SC1=Nc1ccc(C(N)=O)cc1 ZINC000762511420 1077856627 /nfs/dbraw/zinc/85/66/27/1077856627.db2.gz QIYYAXZLHDTDPE-MRXNPFEDSA-N 1 0 415.519 0.808 20 30 HCEDRO C#CCOc1ccc(NC(=O)C(=O)Nc2cnn(CC(=O)NCC[NH+](C)C)c2)cc1 ZINC000762539979 1077859483 /nfs/dbraw/zinc/85/94/83/1077859483.db2.gz YUQJMKQDVOIMNA-UHFFFAOYSA-N 1 0 412.450 0.150 20 30 HCEDRO C#CCOc1cccc(NC(=O)C(=O)Nc2cnn(CC(=O)NCC[NH+](C)C)c2)c1 ZINC000762539983 1077859493 /nfs/dbraw/zinc/85/94/93/1077859493.db2.gz YWKZFNQJRCWINZ-UHFFFAOYSA-N 1 0 412.450 0.150 20 30 HCEDRO C#CCNS(=O)(=O)c1cccc(C(=O)N2CC[C@@H](OCC[NH+]3CCCC3)C2)c1 ZINC000762594813 1077866922 /nfs/dbraw/zinc/86/69/22/1077866922.db2.gz SJWVANCXGFBLHT-GOSISDBHSA-N 1 0 405.520 0.925 20 30 HCEDRO C#CCNS(=O)(=O)c1cccc(C(=O)N2CC[C@H](OCC[NH+]3CCCC3)C2)c1 ZINC000762594815 1077866875 /nfs/dbraw/zinc/86/68/75/1077866875.db2.gz SJWVANCXGFBLHT-SFHVURJKSA-N 1 0 405.520 0.925 20 30 HCEDRO C#CCNS(=O)(=O)c1ccc(C(=O)N2CC[C@@H](OCC[NH+]3CCCC3)C2)cc1 ZINC000762595315 1077866777 /nfs/dbraw/zinc/86/67/77/1077866777.db2.gz ZRMXZURKLFNOPO-GOSISDBHSA-N 1 0 405.520 0.925 20 30 HCEDRO C#CCNS(=O)(=O)c1ccc(C(=O)N2CC[C@H](OCC[NH+]3CCCC3)C2)cc1 ZINC000762595317 1077866726 /nfs/dbraw/zinc/86/67/26/1077866726.db2.gz ZRMXZURKLFNOPO-SFHVURJKSA-N 1 0 405.520 0.925 20 30 HCEDRO C[C@H]1C[N@H+](CCCNC(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CCCO1 ZINC000762645187 1077874195 /nfs/dbraw/zinc/87/41/95/1077874195.db2.gz XRLGVWNSADEDPN-HNNXBMFYSA-N 1 0 408.524 0.732 20 30 HCEDRO C[C@@H]1C[N@H+](CCCNC(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CCCO1 ZINC000762645188 1077874223 /nfs/dbraw/zinc/87/42/23/1077874223.db2.gz XRLGVWNSADEDPN-OAHLLOKOSA-N 1 0 408.524 0.732 20 30 HCEDRO CN(CCCNC(=O)CO[NH+]=Cc1ccc(N2CCOCC2)cc1)S(C)(=O)=O ZINC000762654815 1077875467 /nfs/dbraw/zinc/87/54/67/1077875467.db2.gz PXDPESITZLDUQY-UHFFFAOYSA-N 1 0 412.512 0.271 20 30 HCEDRO CC(C)N(CCCNC(=O)CO[NH+]=C(N)c1ccc(N(C)C)cc1)S(C)(=O)=O ZINC000762709986 1077886705 /nfs/dbraw/zinc/88/67/05/1077886705.db2.gz XWRPUPIQTPLOAE-UHFFFAOYSA-N 1 0 413.544 0.566 20 30 HCEDRO C[N@@H+]1CC[C@](O)(CNC(=O)CCCCC/N=C2/NS(=O)(=O)c3ccccc32)C1 ZINC000762720741 1077891682 /nfs/dbraw/zinc/89/16/82/1077891682.db2.gz ZJGDGCQECCIMLA-IBGZPJMESA-N 1 0 408.524 0.468 20 30 HCEDRO C[N@@H+]1CC[C@@](O)(CNC(=O)CCCCC/N=C2/NS(=O)(=O)c3ccccc32)C1 ZINC000762720742 1077891632 /nfs/dbraw/zinc/89/16/32/1077891632.db2.gz ZJGDGCQECCIMLA-LJQANCHMSA-N 1 0 408.524 0.468 20 30 HCEDRO CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NC[C@]1(O)CC[N@H+](C)C1 ZINC000762722507 1077891703 /nfs/dbraw/zinc/89/17/03/1077891703.db2.gz RBASRYFEIHABKQ-HNAYVOBHSA-N 1 0 408.524 0.323 20 30 HCEDRO CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NC[C@@]1(O)CC[N@H+](C)C1 ZINC000762722510 1077891673 /nfs/dbraw/zinc/89/16/73/1077891673.db2.gz RBASRYFEIHABKQ-KXBFYZLASA-N 1 0 408.524 0.323 20 30 HCEDRO CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NC[C@]1(O)CC[N@H+](C)C1 ZINC000762724682 1077889703 /nfs/dbraw/zinc/88/97/03/1077889703.db2.gz VIBARGHBPUMFSZ-HNAYVOBHSA-N 1 0 408.524 0.467 20 30 HCEDRO CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NC[C@@]1(O)CC[N@H+](C)C1 ZINC000762724685 1077889686 /nfs/dbraw/zinc/88/96/86/1077889686.db2.gz VIBARGHBPUMFSZ-KXBFYZLASA-N 1 0 408.524 0.467 20 30 HCEDRO NC(=NOCC(=O)NC1CC[NH+](C2CC2)CC1)c1ccc(CN2CCOCC2)cc1 ZINC000762725468 1077889696 /nfs/dbraw/zinc/88/96/96/1077889696.db2.gz PVAFQVNYAXHQLJ-UHFFFAOYSA-N 1 0 415.538 0.899 20 30 HCEDRO C[NH+](C)CCOc1cc(CNC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)ccn1 ZINC000762726430 1077889953 /nfs/dbraw/zinc/88/99/53/1077889953.db2.gz POCUCOAEILSZAE-UHFFFAOYSA-N 1 0 417.491 0.377 20 30 HCEDRO C#CCNS(=O)(=O)c1cccc(C(=O)NCc2ccnc(OCC[NH+](C)C)c2)c1 ZINC000762740673 1077893334 /nfs/dbraw/zinc/89/33/34/1077893334.db2.gz HVWFHEMGFDVCGF-UHFFFAOYSA-N 1 0 416.503 0.864 20 30 HCEDRO C#CCNS(=O)(=O)c1ccc(C(=O)NCc2ccnc(OCC[NH+](C)C)c2)cc1 ZINC000762742115 1077893736 /nfs/dbraw/zinc/89/37/36/1077893736.db2.gz OLGPXCIAIROHBB-UHFFFAOYSA-N 1 0 416.503 0.864 20 30 HCEDRO CC(=O)N[C@H]1CCCN(C(=O)CO[NH+]=C(N)c2ccc(N3CCC(O)CC3)cc2)C1 ZINC000762765944 1077895813 /nfs/dbraw/zinc/89/58/13/1077895813.db2.gz CKWYAGNQCOKOEK-KRWDZBQOSA-N 1 0 417.510 0.412 20 30 HCEDRO CC(=O)N[C@@H]1CCCN(C(=O)CO[NH+]=C(N)c2ccc(N3CCC(O)CC3)cc2)C1 ZINC000762765947 1077895761 /nfs/dbraw/zinc/89/57/61/1077895761.db2.gz CKWYAGNQCOKOEK-QGZVFWFLSA-N 1 0 417.510 0.412 20 30 HCEDRO CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)NC[C@@]2(O)CC[N@H+](C)C2)c1 ZINC000762811238 1077897770 /nfs/dbraw/zinc/89/77/70/1077897770.db2.gz KIVDVKYTKRGGEG-RWZYYMRUSA-N 1 0 409.512 0.688 20 30 HCEDRO CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)NC[C@@]2(O)CC[N@H+](C)C2)c1 ZINC000762811240 1077897805 /nfs/dbraw/zinc/89/78/05/1077897805.db2.gz KIVDVKYTKRGGEG-SAGAUJLNSA-N 1 0 409.512 0.688 20 30 HCEDRO CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)NC[C@]2(O)CC[N@H+](C)C2)c1 ZINC000762811242 1077897753 /nfs/dbraw/zinc/89/77/53/1077897753.db2.gz KIVDVKYTKRGGEG-TVJQZGFISA-N 1 0 409.512 0.688 20 30 HCEDRO CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)NC[C@]2(O)CC[N@H+](C)C2)c1 ZINC000762811244 1077897816 /nfs/dbraw/zinc/89/78/16/1077897816.db2.gz KIVDVKYTKRGGEG-WKSXIXGESA-N 1 0 409.512 0.688 20 30 HCEDRO CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)NC[C@@]2(O)CC[N@H+](C)C2)cc1 ZINC000762829398 1077899742 /nfs/dbraw/zinc/89/97/42/1077899742.db2.gz YVMLDVVGZYAKLF-RWZYYMRUSA-N 1 0 409.512 0.688 20 30 HCEDRO CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)NC[C@@]2(O)CC[N@H+](C)C2)cc1 ZINC000762829402 1077899773 /nfs/dbraw/zinc/89/97/73/1077899773.db2.gz YVMLDVVGZYAKLF-SAGAUJLNSA-N 1 0 409.512 0.688 20 30 HCEDRO CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)NC[C@]2(O)CC[N@H+](C)C2)cc1 ZINC000762829407 1077899726 /nfs/dbraw/zinc/89/97/26/1077899726.db2.gz YVMLDVVGZYAKLF-TVJQZGFISA-N 1 0 409.512 0.688 20 30 HCEDRO CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)NC[C@]2(O)CC[N@H+](C)C2)cc1 ZINC000762829413 1077899734 /nfs/dbraw/zinc/89/97/34/1077899734.db2.gz YVMLDVVGZYAKLF-WKSXIXGESA-N 1 0 409.512 0.688 20 30 HCEDRO O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N1CC[C@H](OCC[NH+]2CCCC2)C1 ZINC000762984150 1077988535 /nfs/dbraw/zinc/98/85/35/1077988535.db2.gz JBAVKIRUOXTZNV-HNNXBMFYSA-N 1 0 406.508 0.438 20 30 HCEDRO O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N1CC[C@@H](OCC[NH+]2CCCC2)C1 ZINC000762984151 1077988806 /nfs/dbraw/zinc/98/88/06/1077988806.db2.gz JBAVKIRUOXTZNV-OAHLLOKOSA-N 1 0 406.508 0.438 20 30 HCEDRO C[NH+](C)CCOc1cc(CNC(=O)NCCNC(=O)C2N=CC=CC2=O)ccn1 ZINC000763018322 1077994395 /nfs/dbraw/zinc/99/43/95/1077994395.db2.gz ILJMZGJKEKVYRL-ISLYRVAYSA-N 1 0 402.455 0.348 20 30 HCEDRO C[NH+](C)CCOc1cc(CNC(=O)NCCNC(=O)C2N=CC=CC2=O)ccn1 ZINC000763018326 1077994471 /nfs/dbraw/zinc/99/44/71/1077994471.db2.gz ILJMZGJKEKVYRL-ZCXUNETKSA-N 1 0 402.455 0.348 20 30 HCEDRO C#CCC[NH+]1CCC(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(C(N)=O)cc2)CC1 ZINC000763050947 1078001433 /nfs/dbraw/zinc/00/14/33/1078001433.db2.gz CSNMLXICENCPRW-AWEZNQCLSA-N 1 0 406.508 0.056 20 30 HCEDRO C#CCC[NH+]1CCC(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(C(N)=O)cc2)CC1 ZINC000763050948 1078001315 /nfs/dbraw/zinc/00/13/15/1078001315.db2.gz CSNMLXICENCPRW-CQSZACIVSA-N 1 0 406.508 0.056 20 30 HCEDRO C[C@H](CC(=O)NCCCC[N@@H+]1CCC[C@H]1CO)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000763068978 1078003123 /nfs/dbraw/zinc/00/31/23/1078003123.db2.gz GVBWFJGHKBSXNV-CVEARBPZSA-N 1 0 422.551 0.857 20 30 HCEDRO C[C@H](CC(=O)NCCCC[N@@H+]1CCC[C@@H]1CO)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000763068979 1078002997 /nfs/dbraw/zinc/00/29/97/1078002997.db2.gz GVBWFJGHKBSXNV-HZPDHXFCSA-N 1 0 422.551 0.857 20 30 HCEDRO O=C(CC/N=C1/NS(=O)(=O)c2ccccc21)NCCCC[N@H+]1CCC[C@H]1CO ZINC000763072018 1078002600 /nfs/dbraw/zinc/00/26/00/1078002600.db2.gz FLOMXBDTXFNQNY-HNNXBMFYSA-N 1 0 408.524 0.468 20 30 HCEDRO O=C(CC/N=C1/NS(=O)(=O)c2ccccc21)NCCCC[N@H+]1CCC[C@@H]1CO ZINC000763072019 1078002834 /nfs/dbraw/zinc/00/28/34/1078002834.db2.gz FLOMXBDTXFNQNY-OAHLLOKOSA-N 1 0 408.524 0.468 20 30 HCEDRO O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)NCCCC[N@H+]1CCC[C@H]1CO ZINC000763073504 1078002731 /nfs/dbraw/zinc/00/27/31/1078002731.db2.gz ZZFXJGBCIFALEZ-INIZCTEOSA-N 1 0 422.551 0.858 20 30 HCEDRO O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)NCCCC[N@H+]1CCC[C@@H]1CO ZINC000763073505 1078002812 /nfs/dbraw/zinc/00/28/12/1078002812.db2.gz ZZFXJGBCIFALEZ-MRXNPFEDSA-N 1 0 422.551 0.858 20 30 HCEDRO C#CC[NH+]1CCC(C(=O)Nc2cc(S(=O)(=O)NC)ccc2NCCOC)CC1 ZINC000763092733 1078004001 /nfs/dbraw/zinc/00/40/01/1078004001.db2.gz CUHHLILXQIGKDJ-UHFFFAOYSA-N 1 0 408.524 0.937 20 30 HCEDRO CC(=NNC(=S)NCCC[NH+](C)C)c1c(C)nn(CCS(C)(=O)=O)c1C ZINC000763177539 1078022513 /nfs/dbraw/zinc/02/25/13/1078022513.db2.gz ZZMRQUYLBLTQEL-UHFFFAOYSA-N 1 0 402.590 0.684 20 30 HCEDRO C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H]2CC[C@@H]([NH+]3CCN(C)CC3)CC2)cc1 ZINC000763231406 1078038268 /nfs/dbraw/zinc/03/82/68/1078038268.db2.gz ZGPJQOVQWYWQIO-KDURUIRLSA-N 1 0 418.563 0.887 20 30 HCEDRO C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2CC[C@@H]([NH+]3CCN(C)CC3)CC2)c1 ZINC000763234404 1078038460 /nfs/dbraw/zinc/03/84/60/1078038460.db2.gz YKOJPVUBFNPLFF-KDURUIRLSA-N 1 0 418.563 0.887 20 30 HCEDRO C=CCn1c(=O)n(CC=C)c(=O)n(C[NH2+]C2(C(=O)N(CC)CC)CCCCC2)c1=O ZINC000763339614 1078052297 /nfs/dbraw/zinc/05/22/97/1078052297.db2.gz QJUDLKAANHQGBK-UHFFFAOYSA-N 1 0 419.526 0.662 20 30 HCEDRO C#CCNC(=O)CN1CCCN(c2ccc(S(=O)(=O)N(C)C)cc2[N+](=O)[O-])CC1 ZINC000763351151 1078054998 /nfs/dbraw/zinc/05/49/98/1078054998.db2.gz OPHNNTIATULERO-UHFFFAOYSA-N 1 0 423.495 0.107 20 30 HCEDRO Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NC[C@H]1C[N@@H+]2CCC[C@@H]2CO1 ZINC000763399382 1078099020 /nfs/dbraw/zinc/09/90/20/1078099020.db2.gz BJSXVDYKKIJGQN-CVEARBPZSA-N 1 0 409.450 0.365 20 30 HCEDRO Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NC[C@H]1C[N@@H+]2CCC[C@H]2CO1 ZINC000763399383 1078098900 /nfs/dbraw/zinc/09/89/00/1078098900.db2.gz BJSXVDYKKIJGQN-HOTGVXAUSA-N 1 0 409.450 0.365 20 30 HCEDRO Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NC[C@@H]1C[N@@H+]2CCC[C@@H]2CO1 ZINC000763399384 1078098930 /nfs/dbraw/zinc/09/89/30/1078098930.db2.gz BJSXVDYKKIJGQN-HZPDHXFCSA-N 1 0 409.450 0.365 20 30 HCEDRO Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)NC[C@@H]1C[N@@H+]2CCC[C@H]2CO1 ZINC000763399385 1078098992 /nfs/dbraw/zinc/09/89/92/1078098992.db2.gz BJSXVDYKKIJGQN-JKSUJKDBSA-N 1 0 409.450 0.365 20 30 HCEDRO C=CCNC(=O)C(C#N)=c1sc(=Cc2ccn(C)c2)c(=O)n1C1CC[NH+](C)CC1 ZINC000763459641 1078588036 /nfs/dbraw/zinc/58/80/36/1078588036.db2.gz CFMNVWJDMCRWOE-UHFFFAOYSA-N 1 0 411.531 0.320 20 30 HCEDRO CCCNC(=O)C(C#N)=c1sc(=Cc2ccn(C)c2)c(=O)n1C1CC[NH+](C)CC1 ZINC000763461035 1078608227 /nfs/dbraw/zinc/60/82/27/1078608227.db2.gz QCNSVOHQNQMWIY-UHFFFAOYSA-N 1 0 413.547 0.544 20 30 HCEDRO Cn1ccc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(C3CC[NH+](C)CC3)c2=O)c1 ZINC000763461368 1078627780 /nfs/dbraw/zinc/62/77/80/1078627780.db2.gz XGTBKENEHLZYMF-UHFFFAOYSA-N 1 0 411.531 0.297 20 30 HCEDRO CC(C)NC(=O)C(C#N)=c1sc(=Cc2ccn(C)c2)c(=O)n1C1CC[NH+](C)CC1 ZINC000763461408 1078638696 /nfs/dbraw/zinc/63/86/96/1078638696.db2.gz ZDSKXLOYSHKQBZ-UHFFFAOYSA-N 1 0 413.547 0.543 20 30 HCEDRO C=C(C[NH+](C)C)C(=O)N1CCN(S(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)CC1 ZINC000763944941 1079220346 /nfs/dbraw/zinc/22/03/46/1079220346.db2.gz PSCMWTVWKIKOAA-UHFFFAOYSA-N 1 0 412.468 0.554 20 30 HCEDRO C#CCNS(=O)(=O)c1ccc(C(=O)N2CC[C@@H]([NH+]3CCN(C)CC3)[C@@H](C)C2)cc1 ZINC000764073604 1079306082 /nfs/dbraw/zinc/30/60/82/1079306082.db2.gz HXOLGKKXNSKYQX-FXAWDEMLSA-N 1 0 418.563 0.696 20 30 HCEDRO C#CCNS(=O)(=O)c1ccc(C(=O)N2CC[C@H]([NH+]3CCN(C)CC3)[C@@H](C)C2)cc1 ZINC000764073610 1079306070 /nfs/dbraw/zinc/30/60/70/1079306070.db2.gz HXOLGKKXNSKYQX-PXNSSMCTSA-N 1 0 418.563 0.696 20 30 HCEDRO C#CCNS(=O)(=O)c1ccc(C(=O)N2CC[C@H]([NH+]3CCN(C)CC3)[C@H](C)C2)cc1 ZINC000764073614 1079306054 /nfs/dbraw/zinc/30/60/54/1079306054.db2.gz HXOLGKKXNSKYQX-XLIONFOSSA-N 1 0 418.563 0.696 20 30 HCEDRO C#CCNS(=O)(=O)c1ccc(C(=O)N2CC[C@@H]([NH+]3CCN(C)CC3)[C@H](C)C2)cc1 ZINC000764073620 1079306112 /nfs/dbraw/zinc/30/61/12/1079306112.db2.gz HXOLGKKXNSKYQX-YLJYHZDGSA-N 1 0 418.563 0.696 20 30 HCEDRO C#CCNS(=O)(=O)c1cccc(C(=O)N2CC[C@@H]([NH+]3CCN(C)CC3)[C@@H](C)C2)c1 ZINC000764075729 1079304773 /nfs/dbraw/zinc/30/47/73/1079304773.db2.gz OJPZYUXSJJNEOU-FXAWDEMLSA-N 1 0 418.563 0.696 20 30 HCEDRO C#CCNS(=O)(=O)c1cccc(C(=O)N2CC[C@H]([NH+]3CCN(C)CC3)[C@@H](C)C2)c1 ZINC000764075730 1079304800 /nfs/dbraw/zinc/30/48/00/1079304800.db2.gz OJPZYUXSJJNEOU-PXNSSMCTSA-N 1 0 418.563 0.696 20 30 HCEDRO C#CCNS(=O)(=O)c1cccc(C(=O)N2CC[C@H]([NH+]3CCN(C)CC3)[C@H](C)C2)c1 ZINC000764075731 1079304886 /nfs/dbraw/zinc/30/48/86/1079304886.db2.gz OJPZYUXSJJNEOU-XLIONFOSSA-N 1 0 418.563 0.696 20 30 HCEDRO C#CCNS(=O)(=O)c1cccc(C(=O)N2CC[C@@H]([NH+]3CCN(C)CC3)[C@H](C)C2)c1 ZINC000764075732 1079304812 /nfs/dbraw/zinc/30/48/12/1079304812.db2.gz OJPZYUXSJJNEOU-YLJYHZDGSA-N 1 0 418.563 0.696 20 30 HCEDRO C=CCn1c(=O)n(CC=C)c(=O)n(C[NH2+]C2(c3cccc(F)c3)CCOCC2)c1=O ZINC000764138034 1079311035 /nfs/dbraw/zinc/31/10/35/1079311035.db2.gz IJCZLMOGNHOGBZ-UHFFFAOYSA-N 1 0 416.453 0.936 20 30 HCEDRO C#CCNC(=O)CN1CCN(C(=O)c2ccc(C[NH+]3CCC(CO)CC3)cc2)CC1 ZINC000764992843 1079384902 /nfs/dbraw/zinc/38/49/02/1079384902.db2.gz IIVFLUHKJYYEOI-UHFFFAOYSA-N 1 0 412.534 0.398 20 30 HCEDRO C[C@@H]1CN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC[C@H]1[NH+]1CCN(C)CC1 ZINC000765351395 1079422881 /nfs/dbraw/zinc/42/28/81/1079422881.db2.gz WQFVEGXIHOWBEK-NVXWUHKLSA-N 1 0 419.551 0.210 20 30 HCEDRO C[C@@H]1CN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC[C@@H]1[NH+]1CCN(C)CC1 ZINC000765351602 1079423018 /nfs/dbraw/zinc/42/30/18/1079423018.db2.gz WQFVEGXIHOWBEK-WBVHZDCISA-N 1 0 419.551 0.210 20 30 HCEDRO C#CCOc1cccc(NC(=O)C(=O)Nc2cnn(C[C@H](O)C[NH+]3CCCC3)c2)c1 ZINC000765365707 1079422467 /nfs/dbraw/zinc/42/24/67/1079422467.db2.gz JGSCYVFFNKZENW-GOSISDBHSA-N 1 0 411.462 0.929 20 30 HCEDRO C#CCOc1cccc(NC(=O)C(=O)Nc2cnn(C[C@@H](O)C[NH+]3CCCC3)c2)c1 ZINC000765365709 1079422446 /nfs/dbraw/zinc/42/24/46/1079422446.db2.gz JGSCYVFFNKZENW-SFHVURJKSA-N 1 0 411.462 0.929 20 30 HCEDRO C#CCOc1ccc(NC(=O)C(=O)Nc2cnn(C[C@H](O)C[NH+]3CCCC3)c2)cc1 ZINC000765366581 1079422181 /nfs/dbraw/zinc/42/21/81/1079422181.db2.gz OQGXYOMBRUHSAG-GOSISDBHSA-N 1 0 411.462 0.929 20 30 HCEDRO C#CCOc1ccc(NC(=O)C(=O)Nc2cnn(C[C@@H](O)C[NH+]3CCCC3)c2)cc1 ZINC000765366587 1079422354 /nfs/dbraw/zinc/42/23/54/1079422354.db2.gz OQGXYOMBRUHSAG-SFHVURJKSA-N 1 0 411.462 0.929 20 30 HCEDRO C[NH+](C)CCOc1cc(NC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)ccn1 ZINC000765389554 1079427467 /nfs/dbraw/zinc/42/74/67/1079427467.db2.gz NFKGVFHIAANRMP-UHFFFAOYSA-N 1 0 403.464 0.699 20 30 HCEDRO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000765523879 1079460179 /nfs/dbraw/zinc/46/01/79/1079460179.db2.gz CDVAJMNRGUVFAO-CRAIPNDOSA-N 1 0 420.535 0.985 20 30 HCEDRO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000765523881 1079460347 /nfs/dbraw/zinc/46/03/47/1079460347.db2.gz CDVAJMNRGUVFAO-MAUKXSAKSA-N 1 0 420.535 0.985 20 30 HCEDRO C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000765523883 1079460129 /nfs/dbraw/zinc/46/01/29/1079460129.db2.gz CDVAJMNRGUVFAO-QAPCUYQASA-N 1 0 420.535 0.985 20 30 HCEDRO C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000765523884 1079460165 /nfs/dbraw/zinc/46/01/65/1079460165.db2.gz CDVAJMNRGUVFAO-YJBOKZPZSA-N 1 0 420.535 0.985 20 30 HCEDRO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000765526815 1079460785 /nfs/dbraw/zinc/46/07/85/1079460785.db2.gz OIDRHUWOJMZDHY-CRAIPNDOSA-N 1 0 420.535 0.985 20 30 HCEDRO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000765526816 1079462061 /nfs/dbraw/zinc/46/20/61/1079462061.db2.gz OIDRHUWOJMZDHY-MAUKXSAKSA-N 1 0 420.535 0.985 20 30 HCEDRO C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000765526817 1079462606 /nfs/dbraw/zinc/46/26/06/1079462606.db2.gz OIDRHUWOJMZDHY-QAPCUYQASA-N 1 0 420.535 0.985 20 30 HCEDRO C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000765526819 1079462615 /nfs/dbraw/zinc/46/26/15/1079462615.db2.gz OIDRHUWOJMZDHY-YJBOKZPZSA-N 1 0 420.535 0.985 20 30 HCEDRO NC(=[NH+]OCC(=O)N1CCOC[C@H]1C1CC1)c1ccc(N2CCC(O)CC2)cc1 ZINC000765534461 1079467911 /nfs/dbraw/zinc/46/79/11/1079467911.db2.gz JOIOUTMRPRHZOC-IBGZPJMESA-N 1 0 402.495 0.922 20 30 HCEDRO NC(=[NH+]OCC(=O)N1CCOC[C@@H]1C1CC1)c1ccc(N2CCC(O)CC2)cc1 ZINC000765534464 1079468065 /nfs/dbraw/zinc/46/80/65/1079468065.db2.gz JOIOUTMRPRHZOC-LJQANCHMSA-N 1 0 402.495 0.922 20 30 HCEDRO C#CCNS(=O)(=O)c1cccc(C(=O)N2CC[N@H+](C3CCOCC3)C[C@H]2C)c1 ZINC000785435837 1079491274 /nfs/dbraw/zinc/49/12/74/1079491274.db2.gz IEIDOXXSSVSSQE-MRXNPFEDSA-N 1 0 405.520 0.923 20 30 HCEDRO C#CCNS(=O)(=O)c1ccc(C(=O)N2CC[N@H+](C3CCOCC3)C[C@H]2C)cc1 ZINC000785436456 1079550992 /nfs/dbraw/zinc/55/09/92/1079550992.db2.gz ROSPOKVRGDJXHH-MRXNPFEDSA-N 1 0 405.520 0.923 20 30 HCEDRO C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C/N=C1/NS(=O)(=O)c2ccccc21 ZINC000785436846 1079545485 /nfs/dbraw/zinc/54/54/85/1079545485.db2.gz WWIRAQZPRJGNSC-CQSZACIVSA-N 1 0 406.508 0.437 20 30 HCEDRO C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CC/N=C1/NS(=O)(=O)c2ccccc21 ZINC000785439327 1079775609 /nfs/dbraw/zinc/77/56/09/1079775609.db2.gz QJZOPGNNDXCOSC-OAHLLOKOSA-N 1 0 420.535 0.827 20 30 HCEDRO C=CC[NH+](CC=C)[C@@H](CNC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(C)C ZINC000914687528 1077735280 /nfs/dbraw/zinc/73/52/80/1077735280.db2.gz QGEOUBWESUXMDE-AEFFLSMTSA-N 1 0 424.567 0.967 20 30 HCEDRO C=CC[NH+](CC=C)[C@H](CNC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(C)C ZINC000914687529 1077734998 /nfs/dbraw/zinc/73/49/98/1077734998.db2.gz QGEOUBWESUXMDE-FUHWJXTLSA-N 1 0 424.567 0.967 20 30 HCEDRO C=CC[NH+](CC=C)[C@H](CNC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(C)C ZINC000914687530 1077735012 /nfs/dbraw/zinc/73/50/12/1077735012.db2.gz QGEOUBWESUXMDE-SJLPKXTDSA-N 1 0 424.567 0.967 20 30 HCEDRO C=CC[NH+](CC=C)[C@@H](CNC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(C)C ZINC000914687531 1077735264 /nfs/dbraw/zinc/73/52/64/1077735264.db2.gz QGEOUBWESUXMDE-WMZOPIPTSA-N 1 0 424.567 0.967 20 30 HCEDRO C[NH+]1CCC2(CC1)NC(=O)N(CN1CCN(c3oc(C4CC4)nc3C#N)CC1)C2=O ZINC000914850645 1077778274 /nfs/dbraw/zinc/77/82/74/1077778274.db2.gz QZDLJCWNJBLCDO-UHFFFAOYSA-N 1 0 413.482 0.519 20 30 HCEDRO C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[N@H+](C[C@H]3CCCO3)CC2)cc1 ZINC000914879190 1077793835 /nfs/dbraw/zinc/79/38/35/1077793835.db2.gz BALFBWSBMNMDTM-GOSISDBHSA-N 1 0 405.520 0.925 20 30 HCEDRO C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[N@H+](C[C@@H]3CCCO3)CC2)cc1 ZINC000914879192 1077793774 /nfs/dbraw/zinc/79/37/74/1077793774.db2.gz BALFBWSBMNMDTM-SFHVURJKSA-N 1 0 405.520 0.925 20 30 HCEDRO C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC[N@H+](C[C@H]3CCCO3)CC2)c1 ZINC000914879884 1077794092 /nfs/dbraw/zinc/79/40/92/1077794092.db2.gz VTBIDHOSIXDWMR-GOSISDBHSA-N 1 0 405.520 0.925 20 30 HCEDRO C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC[N@H+](C[C@@H]3CCCO3)CC2)c1 ZINC000914879885 1077793667 /nfs/dbraw/zinc/79/36/67/1077793667.db2.gz VTBIDHOSIXDWMR-SFHVURJKSA-N 1 0 405.520 0.925 20 30 HCEDRO COCC[N@H+](C)CCCNC(=O)[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(C)C ZINC000915089151 1077829213 /nfs/dbraw/zinc/82/92/13/1077829213.db2.gz YLYJOPGVXWDILC-KRWDZBQOSA-N 1 0 410.540 0.834 20 30 HCEDRO C[NH+]1CCC2(CC1)NC(=O)N(CN1CCN(c3cccc(F)c3C#N)CC1)C2=O ZINC000915203962 1077839717 /nfs/dbraw/zinc/83/97/17/1077839717.db2.gz FWWTVGWXXVKCTH-UHFFFAOYSA-N 1 0 400.458 0.793 20 30 HCEDRO Cc1nc(C#N)c(N2CCN(C(=O)C[NH+]3CCC(C(=O)NCC(C)C)CC3)CC2)o1 ZINC000915216514 1077840404 /nfs/dbraw/zinc/84/04/04/1077840404.db2.gz OAXJUBYFXDVCLQ-UHFFFAOYSA-N 1 0 416.526 0.988 20 30 HCEDRO C#CCNS(=O)(=O)c1cccc(C(=O)NC2CC[NH+](C[C@H]3CCCO3)CC2)c1 ZINC000915621612 1077944253 /nfs/dbraw/zinc/94/42/53/1077944253.db2.gz NDONKFZISDXPDI-GOSISDBHSA-N 1 0 405.520 0.971 20 30 HCEDRO C#CCNS(=O)(=O)c1cccc(C(=O)NC2CC[NH+](C[C@@H]3CCCO3)CC2)c1 ZINC000915621615 1077944289 /nfs/dbraw/zinc/94/42/89/1077944289.db2.gz NDONKFZISDXPDI-SFHVURJKSA-N 1 0 405.520 0.971 20 30 HCEDRO C#CCNS(=O)(=O)c1ccc(C(=O)NC2CC[NH+](C[C@H]3CCCO3)CC2)cc1 ZINC000915625072 1077944682 /nfs/dbraw/zinc/94/46/82/1077944682.db2.gz HVFCBFJKUPXAHK-GOSISDBHSA-N 1 0 405.520 0.971 20 30 HCEDRO C#CCNS(=O)(=O)c1ccc(C(=O)NC2CC[NH+](C[C@@H]3CCCO3)CC2)cc1 ZINC000915625073 1077944478 /nfs/dbraw/zinc/94/44/78/1077944478.db2.gz HVFCBFJKUPXAHK-SFHVURJKSA-N 1 0 405.520 0.971 20 30 HCEDRO C#CCNS(=O)(=O)c1ccc(C(=O)NCCC[NH+]2CCC(C(=O)OC)CC2)cc1 ZINC000915625644 1077944612 /nfs/dbraw/zinc/94/46/12/1077944612.db2.gz DLEIDDFBMHREHR-UHFFFAOYSA-N 1 0 421.519 0.603 20 30 HCEDRO C#CCNS(=O)(=O)c1cccc(C(=O)NCCC[NH+]2CCC(C(=O)OC)CC2)c1 ZINC000915625645 1077944738 /nfs/dbraw/zinc/94/47/38/1077944738.db2.gz DWQCUIQIPUBRHJ-UHFFFAOYSA-N 1 0 421.519 0.603 20 30 HCEDRO COC(=O)C1CC[NH+](CCCNC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1 ZINC000915649032 1077945550 /nfs/dbraw/zinc/94/55/50/1077945550.db2.gz MORXDZGXRBUTLJ-UHFFFAOYSA-N 1 0 422.507 0.116 20 30 HCEDRO CC[NH+]1CCN(c2ccc(NC(=O)C(=O)NCCCc3[nH]nc(N)c3C#N)cc2)CC1 ZINC000915719250 1077961117 /nfs/dbraw/zinc/96/11/17/1077961117.db2.gz DRIGXGQYPBBUBV-UHFFFAOYSA-N 1 0 424.509 0.693 20 30 HCEDRO C[NH+]1CCN(c2ccccc2NC(=O)C(=O)NCCCc2[nH]nc(N)c2C#N)CC1 ZINC000915719449 1077960947 /nfs/dbraw/zinc/96/09/47/1077960947.db2.gz GOLQRTJKHIFHCY-UHFFFAOYSA-N 1 0 410.482 0.303 20 30 HCEDRO C[NH+]1CCN(c2ccc(CNC(=O)C(=O)Nc3cccc(OCC#N)c3)cn2)CC1 ZINC000915752100 1077968152 /nfs/dbraw/zinc/96/81/52/1077968152.db2.gz GVCYWMZFHNTCTG-UHFFFAOYSA-N 1 0 408.462 0.991 20 30 HCEDRO C[NH+]1CCN(c2ccccc2NC(=O)C(=O)NCCNc2ccc(C#N)cn2)CC1 ZINC000915778265 1077978826 /nfs/dbraw/zinc/97/88/26/1077978826.db2.gz WKNPRCATSLGYQS-UHFFFAOYSA-N 1 0 407.478 0.872 20 30 HCEDRO C[NH+]1CCN(c2ccccc2NC(=O)C(=O)NCCNc2ncccc2C#N)CC1 ZINC000915785102 1077976744 /nfs/dbraw/zinc/97/67/44/1077976744.db2.gz JEWSTLQDRSTJOU-UHFFFAOYSA-N 1 0 407.478 0.872 20 30 HCEDRO CCn1cc(C#N)c(=O)n(CC(=O)Nc2ccc(N3CC[NH+](CC)CC3)cc2)c1=O ZINC000915794641 1077980636 /nfs/dbraw/zinc/98/06/36/1077980636.db2.gz JCTLPAGOWFHPDT-UHFFFAOYSA-N 1 0 410.478 0.682 20 30 HCEDRO CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)C1=CC=CN2CCS(=O)(=O)N=C12 ZINC000916063163 1078059525 /nfs/dbraw/zinc/05/95/25/1078059525.db2.gz YTVNOFRHBGYZAX-UHFFFAOYSA-N 1 0 413.503 0.946 20 30 HCEDRO CC(C)[C@H](N=C1NS(=O)(=O)c2ccccc21)C(=O)NCCNc1cc[nH+]cc1 ZINC000916733475 1078136563 /nfs/dbraw/zinc/13/65/63/1078136563.db2.gz OBWWGEAFKWBHAQ-KRWDZBQOSA-N 1 0 401.492 0.795 20 30 HCEDRO C[NH+]1CCC(C#N)(NC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CC1 ZINC000917126346 1078221712 /nfs/dbraw/zinc/22/17/12/1078221712.db2.gz WCYPGLFCNDUWCQ-UHFFFAOYSA-N 1 0 415.519 0.952 20 30 HCEDRO CC(C)[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NCCCC[NH+]1CCOCC1 ZINC000917181345 1078236857 /nfs/dbraw/zinc/23/68/57/1078236857.db2.gz YSDYLFBEKKTEBN-SFHVURJKSA-N 1 0 422.551 0.978 20 30 HCEDRO O=C(CC/N=C1/NS(=O)(=O)c2ccccc21)N1CCC(C[NH+]2CCOCC2)CC1 ZINC000917192876 1078243024 /nfs/dbraw/zinc/24/30/24/1078243024.db2.gz OCIDGFRIBNUCLK-UHFFFAOYSA-N 1 0 420.535 0.686 20 30 HCEDRO CC(=NN[C@H]1CCS(=O)(=O)C1)c1ccc(S(=O)(=O)NCCC[NH+](C)C)cc1 ZINC000917530159 1078304531 /nfs/dbraw/zinc/30/45/31/1078304531.db2.gz YAGAMVCLZLPUKJ-INIZCTEOSA-N 1 0 416.569 0.417 20 30 HCEDRO CC(=NN[C@@H]1CCS(=O)(=O)C1)c1ccc(S(=O)(=O)NCCC[NH+](C)C)cc1 ZINC000917530161 1078304541 /nfs/dbraw/zinc/30/45/41/1078304541.db2.gz YAGAMVCLZLPUKJ-MRXNPFEDSA-N 1 0 416.569 0.417 20 30 HCEDRO C#CCNC(=O)[C@H](C)[N@@H+]1CCC[C@@H](C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1 ZINC000918024571 1078356931 /nfs/dbraw/zinc/35/69/31/1078356931.db2.gz ICHWDAGYBICCMC-DLBZAZTESA-N 1 0 406.527 0.916 20 30 HCEDRO C#CCNC(=O)[C@@H](C)[N@@H+]1CCC[C@@H](C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1 ZINC000918024572 1078357018 /nfs/dbraw/zinc/35/70/18/1078357018.db2.gz ICHWDAGYBICCMC-IAGOWNOFSA-N 1 0 406.527 0.916 20 30 HCEDRO CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)NCCC[NH+](C)C)cc1 ZINC000918237173 1078373915 /nfs/dbraw/zinc/37/39/15/1078373915.db2.gz MHOPGBRVENKHEI-LTGZKZEYSA-N 1 0 409.512 0.506 20 30 HCEDRO CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)NCCC[NH+](C)C)cc1 ZINC000918237174 1078373885 /nfs/dbraw/zinc/37/38/85/1078373885.db2.gz MHOPGBRVENKHEI-PGMHBOJBSA-N 1 0 409.512 0.506 20 30 HCEDRO CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)NCCC[NH+](C)C)c1 ZINC000918237614 1078374049 /nfs/dbraw/zinc/37/40/49/1078374049.db2.gz OTPAPBCTDQOOBT-LTGZKZEYSA-N 1 0 409.512 0.506 20 30 HCEDRO CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)NCCC[NH+](C)C)c1 ZINC000918237615 1078374089 /nfs/dbraw/zinc/37/40/89/1078374089.db2.gz OTPAPBCTDQOOBT-PGMHBOJBSA-N 1 0 409.512 0.506 20 30 HCEDRO C[N@@H+]1CCCN(c2ccc(NC(=O)C(=O)NCCCc3[nH]nc(N)c3C#N)cc2)CC1 ZINC000918239218 1078374446 /nfs/dbraw/zinc/37/44/46/1078374446.db2.gz DASNJTSRBIXDNE-UHFFFAOYSA-N 1 0 424.509 0.693 20 30 HCEDRO CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)NCC(C)(C)[NH+](C)C)cc1 ZINC000918241286 1078379173 /nfs/dbraw/zinc/37/91/73/1078379173.db2.gz IODUJTFQPUAINJ-CJLVFECKSA-N 1 0 423.539 0.894 20 30 HCEDRO CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)NCC(C)(C)[NH+](C)C)cc1 ZINC000918241287 1078379143 /nfs/dbraw/zinc/37/91/43/1078379143.db2.gz IODUJTFQPUAINJ-JWGURIENSA-N 1 0 423.539 0.894 20 30 HCEDRO CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)NC2CC[NH+](C)CC2)c1 ZINC000918241342 1078379117 /nfs/dbraw/zinc/37/91/17/1078379117.db2.gz BXVKWVJNYFCOSW-OQKWZONESA-N 1 0 421.523 0.648 20 30 HCEDRO CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)NC2CC[NH+](C)CC2)c1 ZINC000918241343 1078379185 /nfs/dbraw/zinc/37/91/85/1078379185.db2.gz BXVKWVJNYFCOSW-XLNRJJMWSA-N 1 0 421.523 0.648 20 30 HCEDRO CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)NC2CC[NH+](C)CC2)cc1 ZINC000918241791 1078379132 /nfs/dbraw/zinc/37/91/32/1078379132.db2.gz NJRRTJVRMQQIQB-OQKWZONESA-N 1 0 421.523 0.648 20 30 HCEDRO CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)NC2CC[NH+](C)CC2)cc1 ZINC000918241792 1078379077 /nfs/dbraw/zinc/37/90/77/1078379077.db2.gz NJRRTJVRMQQIQB-XLNRJJMWSA-N 1 0 421.523 0.648 20 30 HCEDRO CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)NCC(C)(C)[NH+](C)C)c1 ZINC000918242144 1078379401 /nfs/dbraw/zinc/37/94/01/1078379401.db2.gz XJYRYCSXRMYMIO-CJLVFECKSA-N 1 0 423.539 0.894 20 30 HCEDRO CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)NCC(C)(C)[NH+](C)C)c1 ZINC000918242146 1078379319 /nfs/dbraw/zinc/37/93/19/1078379319.db2.gz XJYRYCSXRMYMIO-JWGURIENSA-N 1 0 423.539 0.894 20 30 HCEDRO C[C@H](CNC(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1)[NH+](C)C ZINC000918271165 1078379816 /nfs/dbraw/zinc/37/98/16/1078379816.db2.gz TYQQQNLJTGAWGN-IQQDNESTSA-N 1 0 409.512 0.504 20 30 HCEDRO C[C@@H](CNC(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1)[NH+](C)C ZINC000918271166 1078379851 /nfs/dbraw/zinc/37/98/51/1078379851.db2.gz TYQQQNLJTGAWGN-JEEMYIIMSA-N 1 0 409.512 0.504 20 30 HCEDRO C[C@@H](CNC(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1)[NH+](C)C ZINC000918271167 1078379779 /nfs/dbraw/zinc/37/97/79/1078379779.db2.gz TYQQQNLJTGAWGN-JPDJOPTESA-N 1 0 409.512 0.504 20 30 HCEDRO C[C@H](CNC(=O)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1)[NH+](C)C ZINC000918271169 1078379728 /nfs/dbraw/zinc/37/97/28/1078379728.db2.gz TYQQQNLJTGAWGN-QIAIEURZSA-N 1 0 409.512 0.504 20 30 HCEDRO C[C@H](CNC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1)[NH+](C)C ZINC000918271232 1078379795 /nfs/dbraw/zinc/37/97/95/1078379795.db2.gz VHRJMJNMEBTSLS-IQQDNESTSA-N 1 0 409.512 0.504 20 30 HCEDRO C[C@@H](CNC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2C)c1)[NH+](C)C ZINC000918271235 1078379752 /nfs/dbraw/zinc/37/97/52/1078379752.db2.gz VHRJMJNMEBTSLS-JEEMYIIMSA-N 1 0 409.512 0.504 20 30 HCEDRO C[C@@H](CNC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1)[NH+](C)C ZINC000918271237 1078379835 /nfs/dbraw/zinc/37/98/35/1078379835.db2.gz VHRJMJNMEBTSLS-JPDJOPTESA-N 1 0 409.512 0.504 20 30 HCEDRO C[C@H](CNC(=O)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2C)c1)[NH+](C)C ZINC000918271240 1078380032 /nfs/dbraw/zinc/38/00/32/1078380032.db2.gz VHRJMJNMEBTSLS-QIAIEURZSA-N 1 0 409.512 0.504 20 30 HCEDRO CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)N[C@H]2CCC[N@H+](C)C2)cc1 ZINC000918477642 1078441287 /nfs/dbraw/zinc/44/12/87/1078441287.db2.gz JGWXVTATPBKVSM-AKKXKAEUSA-N 1 0 421.523 0.648 20 30 HCEDRO CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)N[C@H]2CCC[N@H+](C)C2)cc1 ZINC000918477643 1078441210 /nfs/dbraw/zinc/44/12/10/1078441210.db2.gz JGWXVTATPBKVSM-GBPUDXIESA-N 1 0 421.523 0.648 20 30 HCEDRO CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)N[C@@H]2CCC[N@H+](C)C2)cc1 ZINC000918477644 1078441244 /nfs/dbraw/zinc/44/12/44/1078441244.db2.gz JGWXVTATPBKVSM-HDHZYAPQSA-N 1 0 421.523 0.648 20 30 HCEDRO 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