smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c[nH+]cc1CN1C[C@@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000013644649 561722566 /nfs/dbraw/zinc/72/25/66/561722566.db2.gz BRCRPMJRHQPZEZ-NRFANRHFSA-N 1 2 521.647 2.224 1 30 in-vivo KEEFLO Cn1c[nH+]cc1CN1C[C@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000013644652 561722557 /nfs/dbraw/zinc/72/25/57/561722557.db2.gz BRCRPMJRHQPZEZ-OAQYLSRUSA-N 1 2 521.647 2.224 1 30 in-vivo KEEFLO Cn1c[nH+]cc1CN1C[C@@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c2cccnc2)Cc2cc(C#N)ccc21 ZINC000013644655 561722545 /nfs/dbraw/zinc/72/25/45/561722545.db2.gz YCXGDFGCNDASCM-NRFANRHFSA-N 1 2 521.647 2.224 1 30 in-vivo KEEFLO Cn1c[nH+]cc1CN1C[C@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c2cccnc2)Cc2cc(C#N)ccc21 ZINC000013644658 561722575 /nfs/dbraw/zinc/72/25/75/561722575.db2.gz YCXGDFGCNDASCM-OAQYLSRUSA-N 1 2 521.647 2.224 1 30 in-vivo KEEFLO Cn1c[nH+]cc1CN1C[C@@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccncc2)Cc2cc(C#N)ccc21 ZINC000013644661 561722547 /nfs/dbraw/zinc/72/25/47/561722547.db2.gz VXYRLLDULVRHBY-NRFANRHFSA-N 1 2 521.647 2.224 1 30 in-vivo KEEFLO Cn1c[nH+]cc1CN1C[C@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccncc2)Cc2cc(C#N)ccc21 ZINC000013644665 561722573 /nfs/dbraw/zinc/72/25/73/561722573.db2.gz VXYRLLDULVRHBY-OAQYLSRUSA-N 1 2 521.647 2.224 1 30 in-vivo KEEFLO Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCC(=O)NCC[NH+]2CCOCC2)cc1 ZINC000026392863 561786123 /nfs/dbraw/zinc/78/61/23/561786123.db2.gz DGXRLXMZJHBYOU-IZLXSDGUSA-N 1 2 601.789 2.239 1 30 KEEFLO COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(c3cccc[nH+]3)CC2)C(=O)NO)cc1 ZINC000026400314 561788090 /nfs/dbraw/zinc/78/80/90/561788090.db2.gz DYTIQDSIFLTTTG-XMMPIXPASA-N 1 2 611.677 2.013 1 30 KEEFLO COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CC[NH+](Cc3ccncc3)CC2)C(=O)NO)cc1 ZINC000026404321 561789437 /nfs/dbraw/zinc/78/94/37/561789437.db2.gz KDKAPGZYSCFRSI-AREMUKBSSA-N 1 2 625.704 2.008 1 30 KEEFLO COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CC[NH+](Cc3ccccn3)CC2)C(=O)NO)cc1 ZINC000026469929 561790291 /nfs/dbraw/zinc/79/02/91/561790291.db2.gz FDUFBOHLKKZRMD-AREMUKBSSA-N 1 2 625.704 2.008 1 30 KEEFLO COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CC[NH+](Cc3cccnc3)CC2)C(=O)NO)cc1 ZINC000026471923 561790636 /nfs/dbraw/zinc/79/06/36/561790636.db2.gz JJMMNKCHJVQCKI-AREMUKBSSA-N 1 2 625.704 2.008 1 30 KEEFLO C#CC[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CSC)NC(=O)c1nc2ccccc2[nH]1)C(=O)NCC[NH+]1CCOCC1 ZINC000026499158 561795018 /nfs/dbraw/zinc/79/50/18/561795018.db2.gz MDCNERSXJOKFTF-KHUDPXOFSA-N 1 2 640.851 2.318 1 30 KEEFLO Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1 ZINC000026823472 561821442 /nfs/dbraw/zinc/82/14/42/561821442.db2.gz MCVLNFJGPXSLJD-UHFFFAOYSA-O 1 2 559.675 2.196 1 30 KEEFLO S=C(NCCN1CCOCC1)N/N=C/c1c2ccccc2c(/C=N/NC(=S)NCC[NH+]2CCOCC2)c2ccccc12 ZINC000027560835 561870552 /nfs/dbraw/zinc/87/05/52/561870552.db2.gz DJISRVXLODCXTR-WXGDAXOSSA-N 1 2 606.822 2.253 1 30 KEEFLO O=C(NO)C1(S(=O)(=O)c2ccc(OCC#CC[NH+]3CCOCC3)cc2)CCN(Cc2ccc(Br)cc2)CC1 ZINC000028634922 561940818 /nfs/dbraw/zinc/94/08/18/561940818.db2.gz XKOVTPPNKADGLU-UHFFFAOYSA-N 1 2 606.539 2.477 1 30 KEEFLO Cn1c[nH+]cc1CN1C[C@@H](N(CCCCCC(N)=O)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028814925 561961599 /nfs/dbraw/zinc/96/15/99/561961599.db2.gz KEMVYOBKWKFWFR-QFIPXVFZSA-N 1 2 521.647 2.355 1 30 KEEFLO Cn1c[nH+]cc1CN1C[C@H](N(CCCCCC(N)=O)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028814927 561961635 /nfs/dbraw/zinc/96/16/35/561961635.db2.gz KEMVYOBKWKFWFR-JOCHJYFZSA-N 1 2 521.647 2.355 1 30 KEEFLO COC(=O)NCCCN([C@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028814984 561961893 /nfs/dbraw/zinc/96/18/93/561961893.db2.gz PUUPNSROJRBYRW-NRFANRHFSA-N 1 2 523.619 2.055 1 30 KEEFLO COC(=O)NCCCN([C@@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028814985 561961814 /nfs/dbraw/zinc/96/18/14/561961814.db2.gz PUUPNSROJRBYRW-OAQYLSRUSA-N 1 2 523.619 2.055 1 30 KEEFLO COC(=O)N(C)CCCN([C@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028814987 561961875 /nfs/dbraw/zinc/96/18/75/561961875.db2.gz QHRVZXFQWJGEII-QFIPXVFZSA-N 1 2 537.646 2.397 1 30 KEEFLO COC(=O)N(C)CCCN([C@@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028814988 561961842 /nfs/dbraw/zinc/96/18/42/561961842.db2.gz QHRVZXFQWJGEII-JOCHJYFZSA-N 1 2 537.646 2.397 1 30 KEEFLO COC(=O)NCCCCN([C@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028814989 561961821 /nfs/dbraw/zinc/96/18/21/561961821.db2.gz JODCJEYQZUTHHJ-QFIPXVFZSA-N 1 2 537.646 2.445 1 30 KEEFLO COC(=O)NCCCCN([C@@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1)S(=O)(=O)c1ccccn1 ZINC000028814991 561961888 /nfs/dbraw/zinc/96/18/88/561961888.db2.gz JODCJEYQZUTHHJ-JOCHJYFZSA-N 1 2 537.646 2.445 1 30 KEEFLO Cn1c[nH+]cc1CN1C[C@@H](N(CCn2cccn2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815017 561961994 /nfs/dbraw/zinc/96/19/94/561961994.db2.gz XINDKXHLLNUBLM-QFIPXVFZSA-N 1 2 502.604 2.206 1 30 KEEFLO Cn1c[nH+]cc1CN1C[C@H](N(CCn2cccn2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815019 561961930 /nfs/dbraw/zinc/96/19/30/561961930.db2.gz XINDKXHLLNUBLM-JOCHJYFZSA-N 1 2 502.604 2.206 1 30 KEEFLO Cn1cncc1CN1C[C@@H](N(CCn2cc[nH+]c2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815021 561961991 /nfs/dbraw/zinc/96/19/91/561961991.db2.gz BXQZQOMDUATPCI-QFIPXVFZSA-N 1 2 502.604 2.206 1 30 KEEFLO Cn1cncc1CN1C[C@H](N(CCn2cc[nH+]c2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 ZINC000028815023 561962017 /nfs/dbraw/zinc/96/20/17/561962017.db2.gz BXQZQOMDUATPCI-JOCHJYFZSA-N 1 2 502.604 2.206 1 30 KEEFLO Cn1cnc(S(=O)(=O)N(CCNC(=O)OC(C)(C)C)[C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000028815228 561962264 /nfs/dbraw/zinc/96/22/64/561962264.db2.gz DKDYKSPRONDSAX-NRFANRHFSA-N 1 2 554.677 2.172 1 30 KEEFLO Cn1cnc(S(=O)(=O)N(CCNC(=O)OC(C)(C)C)[C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000028815230 561962191 /nfs/dbraw/zinc/96/21/91/561962191.db2.gz DKDYKSPRONDSAX-OAQYLSRUSA-N 1 2 554.677 2.172 1 30 KEEFLO COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)S(=O)(=O)c2cn(C)cn2)CC1 ZINC000028815244 561962184 /nfs/dbraw/zinc/96/21/84/561962184.db2.gz RNJWSXZSDUKQDX-QHCPKHFHSA-N 1 2 566.688 2.126 1 30 KEEFLO COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)S(=O)(=O)c2cn(C)cn2)CC1 ZINC000028815246 561962290 /nfs/dbraw/zinc/96/22/90/561962290.db2.gz RNJWSXZSDUKQDX-HSZRJFAPSA-N 1 2 566.688 2.126 1 30 KEEFLO Cc1noc(C)c1CN([C@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028815256 561962257 /nfs/dbraw/zinc/96/22/57/561962257.db2.gz NDRDAJRXYFYGHQ-NRFANRHFSA-N 1 2 520.619 2.453 1 30 KEEFLO Cc1noc(C)c1CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028815258 561962222 /nfs/dbraw/zinc/96/22/22/561962222.db2.gz NDRDAJRXYFYGHQ-OAQYLSRUSA-N 1 2 520.619 2.453 1 30 KEEFLO Cn1cnc(S(=O)(=O)N(CCn2cccc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000028815260 561962229 /nfs/dbraw/zinc/96/22/29/561962229.db2.gz HCPKZSPEVFPIDH-QFIPXVFZSA-N 1 2 504.620 2.149 1 30 KEEFLO Cn1cnc(S(=O)(=O)N(CCn2cccc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000028815262 561962279 /nfs/dbraw/zinc/96/22/79/561962279.db2.gz HCPKZSPEVFPIDH-JOCHJYFZSA-N 1 2 504.620 2.149 1 30 KEEFLO Cn1cnc(S(=O)(=O)N(Cc2ccccn2)[C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000028815338 561962393 /nfs/dbraw/zinc/96/23/93/561962393.db2.gz IXQREVNRVNEAJB-QFIPXVFZSA-N 1 2 502.604 2.243 1 30 KEEFLO Cn1cnc(S(=O)(=O)N(Cc2ccccn2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000028815339 561962409 /nfs/dbraw/zinc/96/24/09/561962409.db2.gz IXQREVNRVNEAJB-JOCHJYFZSA-N 1 2 502.604 2.243 1 30 KEEFLO Cn1cnc(S(=O)(=O)N(Cc2cccnc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000028815343 561962507 /nfs/dbraw/zinc/96/25/07/561962507.db2.gz WNUHIZRRNHAMJC-QFIPXVFZSA-N 1 2 502.604 2.243 1 30 KEEFLO Cn1cnc(S(=O)(=O)N(Cc2cccnc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000028815345 561962536 /nfs/dbraw/zinc/96/25/36/561962536.db2.gz WNUHIZRRNHAMJC-JOCHJYFZSA-N 1 2 502.604 2.243 1 30 KEEFLO COC(=O)c1ccnc(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)S(=O)(=O)c2cn(C)cn2)c1 ZINC000028815350 561962503 /nfs/dbraw/zinc/96/25/03/561962503.db2.gz UTODHCTYCLYLCW-QHCPKHFHSA-N 1 2 560.640 2.029 1 30 KEEFLO COC(=O)c1ccnc(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)S(=O)(=O)c2cn(C)cn2)c1 ZINC000028815352 561962528 /nfs/dbraw/zinc/96/25/28/561962528.db2.gz UTODHCTYCLYLCW-HSZRJFAPSA-N 1 2 560.640 2.029 1 30 KEEFLO Cn1cnc(S(=O)(=O)N(Cc2ccc(S(C)(=O)=O)cc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000028815358 561962499 /nfs/dbraw/zinc/96/24/99/561962499.db2.gz JKMIFGONFKIMFE-QHCPKHFHSA-N 1 2 579.708 2.251 1 30 KEEFLO Cn1cnc(S(=O)(=O)N(Cc2ccc(S(C)(=O)=O)cc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000028815360 561962590 /nfs/dbraw/zinc/96/25/90/561962590.db2.gz JKMIFGONFKIMFE-HSZRJFAPSA-N 1 2 579.708 2.251 1 30 KEEFLO Cn1cnc(S(=O)(=O)N(Cc2ccc(-n3cncn3)cc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000028815367 561962511 /nfs/dbraw/zinc/96/25/11/561962511.db2.gz BXCJXISADOYEEZ-VWLOTQADSA-N 1 2 568.667 2.428 1 30 KEEFLO Cn1cnc(S(=O)(=O)N(Cc2ccc(-n3cncn3)cc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000028815369 561962586 /nfs/dbraw/zinc/96/25/86/561962586.db2.gz BXCJXISADOYEEZ-RUZDIDTESA-N 1 2 568.667 2.428 1 30 KEEFLO Cn1cnc(S(=O)(=O)N(Cc2ccc3nonc3c2)[C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000028815383 561962532 /nfs/dbraw/zinc/96/25/32/561962532.db2.gz GVIPMHKRBSJBOF-NRFANRHFSA-N 1 2 543.613 2.384 1 30 KEEFLO Cn1cnc(S(=O)(=O)N(Cc2ccc3nonc3c2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000028815385 561962602 /nfs/dbraw/zinc/96/26/02/561962602.db2.gz GVIPMHKRBSJBOF-OAQYLSRUSA-N 1 2 543.613 2.384 1 30 KEEFLO Cn1cnc(S(=O)(=O)N(CCOc2cccc3c2OCCO3)[C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000028815424 561962644 /nfs/dbraw/zinc/96/26/44/561962644.db2.gz AZXAOIKWCNDFBT-QHCPKHFHSA-N 1 2 589.678 2.498 1 30 KEEFLO Cn1cnc(S(=O)(=O)N(CCOc2cccc3c2OCCO3)[C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000028815426 561962665 /nfs/dbraw/zinc/96/26/65/561962665.db2.gz AZXAOIKWCNDFBT-HSZRJFAPSA-N 1 2 589.678 2.498 1 30 KEEFLO Cn1cnc(S(=O)(=O)N(Cc2ccc3c(c2)OCCS3(=O)=O)[C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000028815440 561962715 /nfs/dbraw/zinc/96/27/15/561962715.db2.gz XUCHSFLLNVUBSK-QHCPKHFHSA-N 1 2 607.718 2.014 1 30 KEEFLO Cn1cnc(S(=O)(=O)N(Cc2ccc3c(c2)OCCS3(=O)=O)[C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)c1 ZINC000028815442 561962648 /nfs/dbraw/zinc/96/26/48/561962648.db2.gz XUCHSFLLNVUBSK-HSZRJFAPSA-N 1 2 607.718 2.014 1 30 KEEFLO CCS(=O)(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815610 561963000 /nfs/dbraw/zinc/96/30/00/561963000.db2.gz RBPBWRGVHXDSDO-VWLOTQADSA-N 1 2 597.767 2.371 1 30 KEEFLO CCS(=O)(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)S(=O)(=O)c2ccccn2)CC1 ZINC000028815612 561962995 /nfs/dbraw/zinc/96/29/95/561962995.db2.gz RBPBWRGVHXDSDO-RUZDIDTESA-N 1 2 597.767 2.371 1 30 KEEFLO Cn1cnc(S(=O)(=O)N2CCC(CN([C@H]3Cc4cc(C#N)ccc4N(Cc4c[nH+]cn4C)C3)S(=O)(=O)c3ccccn3)CC2)c1 ZINC000028815633 561962991 /nfs/dbraw/zinc/96/29/91/561962991.db2.gz ARIBZMNLAPCZRM-SANMLTNESA-N 1 2 649.803 2.143 1 30 KEEFLO Cn1cnc(S(=O)(=O)N2CCC(CN([C@@H]3Cc4cc(C#N)ccc4N(Cc4c[nH+]cn4C)C3)S(=O)(=O)c3ccccn3)CC2)c1 ZINC000028815635 561962920 /nfs/dbraw/zinc/96/29/20/561962920.db2.gz ARIBZMNLAPCZRM-AREMUKBSSA-N 1 2 649.803 2.143 1 30 KEEFLO COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)S(=O)(=O)c2cncn2C)CC1 ZINC000028815687 561963073 /nfs/dbraw/zinc/96/30/73/561963073.db2.gz FGRXOXYZOVUHMP-QHCPKHFHSA-N 1 2 566.688 2.126 1 30 KEEFLO COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)S(=O)(=O)c2cncn2C)CC1 ZINC000028815690 561963115 /nfs/dbraw/zinc/96/31/15/561963115.db2.gz FGRXOXYZOVUHMP-HSZRJFAPSA-N 1 2 566.688 2.126 1 30 KEEFLO COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)S(=O)(=O)c2nccn2C)CC1 ZINC000028815693 561963091 /nfs/dbraw/zinc/96/30/91/561963091.db2.gz RFDJXPUYYUKHEK-QHCPKHFHSA-N 1 2 566.688 2.126 1 30 KEEFLO COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)S(=O)(=O)c2nccn2C)CC1 ZINC000028815695 561963087 /nfs/dbraw/zinc/96/30/87/561963087.db2.gz RFDJXPUYYUKHEK-HSZRJFAPSA-N 1 2 566.688 2.126 1 30 KEEFLO COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)S(=O)(=O)c2cn(C)c(C)n2)CC1 ZINC000028815697 561963108 /nfs/dbraw/zinc/96/31/08/561963108.db2.gz MRTIOCFLJIEKLR-DEOSSOPVSA-N 1 2 580.715 2.434 1 30 KEEFLO COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)S(=O)(=O)c2cn(C)c(C)n2)CC1 ZINC000028815699 561963075 /nfs/dbraw/zinc/96/30/75/561963075.db2.gz MRTIOCFLJIEKLR-XMMPIXPASA-N 1 2 580.715 2.434 1 30 KEEFLO COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)S(=O)(=O)c2cnn(C)c2)CC1 ZINC000028815726 561963191 /nfs/dbraw/zinc/96/31/91/561963191.db2.gz IBDFAKXGYYOCBA-QHCPKHFHSA-N 1 2 566.688 2.126 1 30 KEEFLO COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)S(=O)(=O)c2cnn(C)c2)CC1 ZINC000028815728 561963266 /nfs/dbraw/zinc/96/32/66/561963266.db2.gz IBDFAKXGYYOCBA-HSZRJFAPSA-N 1 2 566.688 2.126 1 30 KEEFLO CCS(=O)(=O)N(CC1CCN(C(=O)OC)CC1)[C@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1 ZINC000028815739 561963232 /nfs/dbraw/zinc/96/32/32/561963232.db2.gz AACQIBKRHKPACE-QFIPXVFZSA-N 1 2 514.652 2.353 1 30 KEEFLO CCS(=O)(=O)N(CC1CCN(C(=O)OC)CC1)[C@@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1 ZINC000028815742 561963216 /nfs/dbraw/zinc/96/32/16/561963216.db2.gz AACQIBKRHKPACE-JOCHJYFZSA-N 1 2 514.652 2.353 1 30 KEEFLO COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)S(=O)(=O)C2CC2)CC1 ZINC000028815754 561963272 /nfs/dbraw/zinc/96/32/72/561963272.db2.gz RISDQQGIMLSKJV-QFIPXVFZSA-N 1 2 526.663 2.496 1 30 KEEFLO COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)S(=O)(=O)C2CC2)CC1 ZINC000028815756 561963236 /nfs/dbraw/zinc/96/32/36/561963236.db2.gz RISDQQGIMLSKJV-JOCHJYFZSA-N 1 2 526.663 2.496 1 30 KEEFLO Cn1cncc1S(=O)(=O)N(Cc1ccc(S(C)(=O)=O)cc1)[C@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1 ZINC000028815866 561963471 /nfs/dbraw/zinc/96/34/71/561963471.db2.gz ZAAMYHSBBOSYGG-QHCPKHFHSA-N 1 2 579.708 2.251 1 30 KEEFLO Cn1cncc1S(=O)(=O)N(Cc1ccc(S(C)(=O)=O)cc1)[C@@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1 ZINC000028815868 561963443 /nfs/dbraw/zinc/96/34/43/561963443.db2.gz ZAAMYHSBBOSYGG-HSZRJFAPSA-N 1 2 579.708 2.251 1 30 KEEFLO Cc1oncc1S(=O)(=O)N(CC(=O)NC(C)(C)C)[C@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1 ZINC000028815886 561963453 /nfs/dbraw/zinc/96/34/53/561963453.db2.gz FSWQYTBZGPPALK-FQEVSTJZSA-N 1 2 525.635 2.125 1 30 KEEFLO Cc1oncc1S(=O)(=O)N(CC(=O)NC(C)(C)C)[C@@H]1Cc2cc(C#N)ccc2N(Cc2c[nH+]cn2C)C1 ZINC000028815888 561963432 /nfs/dbraw/zinc/96/34/32/561963432.db2.gz FSWQYTBZGPPALK-HXUWFJFHSA-N 1 2 525.635 2.125 1 30 KEEFLO Cn1c[nH+]cc1CN1C[C@@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)Cc2cc(C#N)ccc21 ZINC000028815902 561963630 /nfs/dbraw/zinc/96/36/30/561963630.db2.gz KZMSKKQXTIUMKV-QHCPKHFHSA-N 1 2 617.732 2.066 1 30 KEEFLO Cn1c[nH+]cc1CN1C[C@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)Cc2cc(C#N)ccc21 ZINC000028815904 561963590 /nfs/dbraw/zinc/96/35/90/561963590.db2.gz KZMSKKQXTIUMKV-HSZRJFAPSA-N 1 2 617.732 2.066 1 30 KEEFLO COC(=O)N1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)S(=O)(=O)c2ncn(C)c2C)CC1 ZINC000028815910 561963604 /nfs/dbraw/zinc/96/36/04/561963604.db2.gz FHGNILPDOAHHTJ-DEOSSOPVSA-N 1 2 580.715 2.434 1 30 KEEFLO COC(=O)N1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)S(=O)(=O)c2ncn(C)c2C)CC1 ZINC000028815912 561963689 /nfs/dbraw/zinc/96/36/89/561963689.db2.gz FHGNILPDOAHHTJ-XMMPIXPASA-N 1 2 580.715 2.434 1 30 KEEFLO Cn1cc(S(=O)(=O)N(Cc2ccc(S(C)(=O)=O)cc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)cn1 ZINC000028821879 561966588 /nfs/dbraw/zinc/96/65/88/561966588.db2.gz QAUGMEVQUNUKDU-QHCPKHFHSA-N 1 2 579.708 2.251 1 30 KEEFLO Cn1cc(S(=O)(=O)N(Cc2ccc(S(C)(=O)=O)cc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2)cn1 ZINC000028821880 561966554 /nfs/dbraw/zinc/96/65/54/561966554.db2.gz QAUGMEVQUNUKDU-HSZRJFAPSA-N 1 2 579.708 2.251 1 30 KEEFLO COC(=O)C1CCC(CN([C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2=O)S(=O)(=O)c2cn(C)cn2)CC1 ZINC000028965367 561984909 /nfs/dbraw/zinc/98/49/09/561984909.db2.gz NHZIJALXHQIHRD-BPOAOHNVSA-N 1 2 579.683 2.153 1 30 KEEFLO COC(=O)C1CCC(CN([C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2=O)S(=O)(=O)c2cn(C)cn2)CC1 ZINC000028965372 561984879 /nfs/dbraw/zinc/98/48/79/561984879.db2.gz NHZIJALXHQIHRD-AJPKXHFHSA-N 1 2 579.683 2.153 1 30 KEEFLO Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2=O)c1 ZINC000028965428 561984936 /nfs/dbraw/zinc/98/49/36/561984936.db2.gz OKGDKJQQTNVMRH-XMMPIXPASA-N 1 2 515.599 2.374 1 30 KEEFLO Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2=O)c1 ZINC000028965433 561984851 /nfs/dbraw/zinc/98/48/51/561984851.db2.gz OKGDKJQQTNVMRH-DEOSSOPVSA-N 1 2 515.599 2.374 1 30 KEEFLO Cn1cnc(S(=O)(=O)N(Cc2ccc(C#N)cc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2=O)c1 ZINC000028965438 561984891 /nfs/dbraw/zinc/98/48/91/561984891.db2.gz GIQDXFJTEVOMSR-RUZDIDTESA-N 1 2 540.609 2.246 1 30 KEEFLO Cn1cnc(S(=O)(=O)N(Cc2ccc(C#N)cc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2=O)c1 ZINC000028965444 561984921 /nfs/dbraw/zinc/98/49/21/561984921.db2.gz GIQDXFJTEVOMSR-VWLOTQADSA-N 1 2 540.609 2.246 1 30 KEEFLO Cn1cnc(S(=O)(=O)N(CC(=O)c2ccsc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2=O)c1 ZINC000028965489 561985024 /nfs/dbraw/zinc/98/50/24/561985024.db2.gz ABJLNLXGAVKMRM-JOCHJYFZSA-N 1 2 549.638 2.118 1 30 KEEFLO Cn1cnc(S(=O)(=O)N(CC(=O)c2ccsc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3c[nH+]cn3C)C2=O)c1 ZINC000028965495 561985026 /nfs/dbraw/zinc/98/50/26/561985026.db2.gz ABJLNLXGAVKMRM-QFIPXVFZSA-N 1 2 549.638 2.118 1 30 KEEFLO Cn1c[nH+]cc1CN1c2ccc(C#N)cc2C[C@H](N(Cc2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccn2)C1=O ZINC000028965533 561985038 /nfs/dbraw/zinc/98/50/38/561985038.db2.gz INQBACJESVBYKR-SANMLTNESA-N 1 2 590.687 2.439 1 30 KEEFLO Cn1c[nH+]cc1CN1c2ccc(C#N)cc2C[C@@H](N(Cc2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccccn2)C1=O ZINC000028965537 561985012 /nfs/dbraw/zinc/98/50/12/561985012.db2.gz INQBACJESVBYKR-AREMUKBSSA-N 1 2 590.687 2.439 1 30 KEEFLO Cn1c[nH+]cc1CN1c2ccc(C#N)cc2C[C@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c2cccc(F)c2)C1=O ZINC000028965565 561985040 /nfs/dbraw/zinc/98/50/40/561985040.db2.gz ZGMDLDYUEMBFOJ-DEOSSOPVSA-N 1 2 552.632 2.494 1 30 KEEFLO Cn1c[nH+]cc1CN1c2ccc(C#N)cc2C[C@@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)c2cccc(F)c2)C1=O ZINC000028965571 561985044 /nfs/dbraw/zinc/98/50/44/561985044.db2.gz ZGMDLDYUEMBFOJ-XMMPIXPASA-N 1 2 552.632 2.494 1 30 KEEFLO CC[N@@H+](CCN(C)C)CC1=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@@]2(C)[C@@H](COC)OC1=O ZINC000029134221 562003966 /nfs/dbraw/zinc/00/39/66/562003966.db2.gz KPOSRIIDGPWYJV-DATHZOKXSA-N 1 2 546.661 2.136 1 30 KEEFLO CC[N@H+](CCN(C)C)CC1=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@@]2(C)[C@@H](COC)OC1=O ZINC000029134221 562003965 /nfs/dbraw/zinc/00/39/65/562003965.db2.gz KPOSRIIDGPWYJV-DATHZOKXSA-N 1 2 546.661 2.136 1 30 KEEFLO COC[C@H]1OC(=O)C(C[NH+]2CCC(C(=O)OC)CC2)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C ZINC000029134621 562004228 /nfs/dbraw/zinc/00/42/28/562004228.db2.gz ORVMTYASJRFINM-WAVMTNIYSA-N 1 2 573.639 2.137 1 30 KEEFLO C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](O)[C@H](OC(=O)C[NH+]1CCCCCC1)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000029547631 562030280 /nfs/dbraw/zinc/03/02/80/562030280.db2.gz WYMVQZKKULWCDD-ATPGOKIXSA-N 1 2 507.668 2.376 1 30 KEEFLO C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(=O)NCCC(C)C ZINC000029571947 562035822 /nfs/dbraw/zinc/03/58/22/562035822.db2.gz CASDXUDZAJNUIT-FWEHEUNISA-N 1 2 634.819 2.247 1 30 KEEFLO C=C(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(=O)NCCC(C)C ZINC000029571947 562035820 /nfs/dbraw/zinc/03/58/20/562035820.db2.gz CASDXUDZAJNUIT-FWEHEUNISA-N 1 2 634.819 2.247 1 30 KEEFLO C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(=O)C[NH+]1CCC(C)CC1)[C@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000040655967 562078839 /nfs/dbraw/zinc/07/88/39/562078839.db2.gz OCYQTIVATQMIPJ-ATPGOKIXSA-N 1 2 507.668 2.232 1 30 KEEFLO C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)C[NH+]1CCC(C)CC1)[C@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000040655969 562078817 /nfs/dbraw/zinc/07/88/17/562078817.db2.gz OCYQTIVATQMIPJ-DCXLCLSUSA-N 1 2 507.668 2.232 1 30 KEEFLO C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(=O)C[NH+]1CCC(C)CC1)[C@@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000040655971 562078792 /nfs/dbraw/zinc/07/87/92/562078792.db2.gz OCYQTIVATQMIPJ-CDZJLHILSA-N 1 2 507.668 2.232 1 30 KEEFLO C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)C[NH+]1CCC(C)CC1)[C@@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000040655973 562078835 /nfs/dbraw/zinc/07/88/35/562078835.db2.gz OCYQTIVATQMIPJ-HCRAIYFWSA-N 1 2 507.668 2.232 1 30 KEEFLO Cn1cnc(S(=O)(=O)N(CCN(Cc2c[nH+]cn2C)c2ccc(C#N)cc2)CC2CCN(c3ncccn3)CC2)c1 ZINC000044069306 562652046 /nfs/dbraw/zinc/65/20/46/562652046.db2.gz UAEKHSFNVUOOPP-UHFFFAOYSA-N 1 2 574.715 2.429 1 30 KEEFLO CC(C)C[C@H](NC(=O)c1ccc(OCC[NH+]2CCOCC2)cc1)C(=O)N[C@@H](/C=N/N1CCCC1=O)C(C)C ZINC000045168276 562658106 /nfs/dbraw/zinc/65/81/06/562658106.db2.gz DDHBRGLCPKGEBM-AFLUBYKLSA-N 1 2 529.682 2.291 1 30 KEEFLO CC(C)C[C@H](NC(=O)c1ccc(OCC[NH+]2CCOCC2)cc1)C(=O)N[C@H](/C=N/N1CCCC1=O)C(C)C ZINC000045168279 562658065 /nfs/dbraw/zinc/65/80/65/562658065.db2.gz DDHBRGLCPKGEBM-MWZQOOLSSA-N 1 2 529.682 2.291 1 30 KEEFLO COc1ccc(N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CC[NH+](C5CC5)CC4)cc3)CC2)cc1 ZINC000049111366 562664576 /nfs/dbraw/zinc/66/45/76/562664576.db2.gz HMVRHAWMVBUIKM-UHFFFAOYSA-N 1 2 514.648 2.298 1 30 KEEFLO CC(C)C[C@H](NC(=O)c1ccc(OCC[NH+]2CCOCC2)cc1)C(=O)N[C@H](C=NN1CC(=O)NC1=O)CCc1ccccc1 ZINC000049605440 562665872 /nfs/dbraw/zinc/66/58/72/562665872.db2.gz ZZQFCTHKVJGIEI-ZXZCLKFNSA-N 1 2 606.724 2.197 1 30 KEEFLO CC(C)C[C@@H](C=NN1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000049745308 562673824 /nfs/dbraw/zinc/67/38/24/562673824.db2.gz MFMOMFGMOIZFSA-JSTIBGMFSA-N 1 2 544.697 2.084 1 30 KEEFLO COCC[NH+]1CCC(C(=O)NO)(S(=O)(=O)c2ccc(N3CCC(C(=O)Nc4ccccc4)CC3)cc2)CC1 ZINC000049777275 562679864 /nfs/dbraw/zinc/67/98/64/562679864.db2.gz WVNVANHURONWTG-UHFFFAOYSA-N 1 2 544.674 2.302 1 30 KEEFLO C[NH2+][C@H](C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@H]3CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@@]21OC(C)=O)C(C)C ZINC000049777634 562680350 /nfs/dbraw/zinc/68/03/50/562680350.db2.gz ZMGCXYHVLPXZKJ-DIWHLUBASA-N 1 2 503.636 2.181 1 30 KEEFLO CN(C(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NO ZINC000049780497 562681840 /nfs/dbraw/zinc/68/18/40/562681840.db2.gz SEPJJYNYJOZSET-ULNSLHSMSA-N 1 2 628.686 2.255 1 30 KEEFLO CN(C(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NO ZINC000049780497 562681839 /nfs/dbraw/zinc/68/18/39/562681839.db2.gz SEPJJYNYJOZSET-ULNSLHSMSA-N 1 2 628.686 2.255 1 30 KEEFLO CCCCCCCCCCCCCCCC(=O)O[C@H]1C[N@@H+](C)[C@@H]([C@@H](C)O[C@@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]2O)C(=O)N(C)[C@@H]1C(=O)[O-] ZINC000049841498 562688405 /nfs/dbraw/zinc/68/84/05/562688405.db2.gz UBFRXWDTHHGYNU-DYHZPOLJSA-N 1 2 615.809 2.416 1 30 KEEFLO CCCCCCCCCCCCCCCC(=O)O[C@H]1C[N@H+](C)[C@@H]([C@@H](C)O[C@@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]2O)C(=O)N(C)[C@@H]1C(=O)[O-] ZINC000049841498 562688404 /nfs/dbraw/zinc/68/84/04/562688404.db2.gz UBFRXWDTHHGYNU-DYHZPOLJSA-N 1 2 615.809 2.416 1 30 KEEFLO CN(C(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NO ZINC000049863840 562689320 /nfs/dbraw/zinc/68/93/20/562689320.db2.gz SEPJJYNYJOZSET-AWCRTANDSA-N 1 2 628.686 2.255 1 30 in-vitro KEEFLO CN(C(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NO ZINC000049863840 562689319 /nfs/dbraw/zinc/68/93/19/562689319.db2.gz SEPJJYNYJOZSET-AWCRTANDSA-N 1 2 628.686 2.255 1 30 in-vitro KEEFLO CCCNc1c2ccc(C[NH+]3CCC3)cc2c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O ZINC000071294395 562716895 /nfs/dbraw/zinc/71/68/95/562716895.db2.gz PFIMNPKYEFRSEK-XCZMHNGLSA-N 1 2 590.677 2.301 1 30 KEEFLO COc1c2ccc(C[NH2+]CC(C)C)cc2c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O ZINC000071294672 562716988 /nfs/dbraw/zinc/71/69/88/562716988.db2.gz IBQDWMMFUHBACY-YGXFHNANSA-N 1 2 579.650 2.028 1 30 KEEFLO CC(C)C[NH2+]Cc1ccc2cc3c(c(O)c2c1)C(O)=C1C(=O)[C@]2(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]2C[C@@H]1C3 ZINC000071294696 562716985 /nfs/dbraw/zinc/71/69/85/562716985.db2.gz NIDCRIVLDIMRIJ-FVJNVVATSA-N 1 2 549.624 2.019 1 30 KEEFLO C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(cc5ccc(C[NH+]6CCCCC6)cc5c4O)C[C@H]3C[C@@H]12 ZINC000071295061 562717093 /nfs/dbraw/zinc/71/70/93/562717093.db2.gz UGEBWYFHENYLOB-YSZMQTSISA-N 1 2 561.635 2.260 1 30 KEEFLO CCOCCN(C[C@@H](O)C[N@H+]1CCC[C@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1ccccc1C#N ZINC000071329669 562718977 /nfs/dbraw/zinc/71/89/77/562718977.db2.gz ZPHJYLLAOXJARH-CUNXSJBXSA-N 1 2 543.642 2.152 1 30 KEEFLO CCOCCN(C[C@@H](O)C[N@@H+]1CCC[C@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1ccccc1C#N ZINC000071329669 562718976 /nfs/dbraw/zinc/71/89/76/562718976.db2.gz ZPHJYLLAOXJARH-CUNXSJBXSA-N 1 2 543.642 2.152 1 30 KEEFLO COCC[NH+]1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCCCn3nnc(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CC1 ZINC000071341734 562720010 /nfs/dbraw/zinc/72/00/10/562720010.db2.gz MTRATHZFTCSGDT-UHFFFAOYSA-N 1 2 628.630 2.468 1 30 in-vitro KEEFLO O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC[NH+](CCO)CC1 ZINC000072107299 562721210 /nfs/dbraw/zinc/72/12/10/562721210.db2.gz OMFMQXSBXJDRCB-UHFFFAOYSA-N 1 2 504.483 2.484 1 30 KEEFLO NC(N)=NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)N4CC[NH+](CCO)CC4)ccc(Cl)c32)cc1 ZINC000073407163 562738732 /nfs/dbraw/zinc/73/87/32/562738732.db2.gz FSLWJEIQOOQUGP-UHFFFAOYSA-N 1 2 582.086 2.497 1 30 KEEFLO NC(N)=NS(=O)(=O)c1ccc(Nc2c3ccccc3[nH+]c3c(C(=O)N4CCN(CCO)CC4)ccc(Cl)c23)cc1 ZINC000073407163 562738731 /nfs/dbraw/zinc/73/87/31/562738731.db2.gz FSLWJEIQOOQUGP-UHFFFAOYSA-N 1 2 582.086 2.497 1 30 KEEFLO NC(N)=NS(=O)(=O)c1ccc(NNc2c3ccccc3[nH+]c3c(C(=O)Nc4ccc(S(=O)(=O)N=C(N)N)cc4)cccc23)cc1 ZINC000082170549 562741524 /nfs/dbraw/zinc/74/15/24/562741524.db2.gz MBKQJLTXPVDTPV-UHFFFAOYSA-N 1 2 646.715 2.004 1 30 KEEFLO NC(N)=NS(=O)(=O)c1ccc(N[NH+]=c2c3ccccc3[nH]c3c(C(=O)Nc4ccc(S(=O)(=O)N=C(N)N)cc4)cccc32)cc1 ZINC000082170549 562741523 /nfs/dbraw/zinc/74/15/23/562741523.db2.gz MBKQJLTXPVDTPV-UHFFFAOYSA-N 1 2 646.715 2.004 1 30 KEEFLO CS(=O)(=O)OCCN1CCN(C(=O)c2ccc(Cl)c3c(Nc4ccc(S(=O)(=O)N=C(N)N)cc4)c4ccccc4[nH+]c23)CC1 ZINC000082191548 562742714 /nfs/dbraw/zinc/74/27/14/562742714.db2.gz FZVCPDPLVXNUEJ-UHFFFAOYSA-N 1 2 660.178 2.481 1 30 KEEFLO Cn1c[nH+]cc1-c1c2c(nn1Cc1ccnc3ccc(Cl)cc13)n(CC1CC1)c(=O)n(CC#CCO)c2=O ZINC000084730409 562751622 /nfs/dbraw/zinc/75/16/22/562751622.db2.gz OIDADUCTRUNBRG-UHFFFAOYSA-N 1 2 529.988 2.416 1 30 KEEFLO Cc1nc(N)sc1CCCNC(N)=NC(=O)CCCCCCCCC(=O)N=C(N)NCCCc1c[nH]c[nH+]1 ZINC000095553914 562761120 /nfs/dbraw/zinc/76/11/20/562761120.db2.gz QWDSWUASBPMPBR-UHFFFAOYSA-N 1 2 546.746 2.305 1 30 KEEFLO C[NH+]1CCN(C(=O)c2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)CC1 ZINC000096176338 562792372 /nfs/dbraw/zinc/79/23/72/562792372.db2.gz HJKMMICCZKUYLG-UHFFFAOYSA-N 1 2 556.573 2.287 1 30 KEEFLO COCC[NH+]1CCN(C(=O)c2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2)CC1 ZINC000096176339 562792374 /nfs/dbraw/zinc/79/23/74/562792374.db2.gz YHHBFZHJAAWBOD-UHFFFAOYSA-N 1 2 600.626 2.304 1 30 KEEFLO N[C@@H](Cc1ccccc1)C(=O)OC[C@H]1S[C@@H](CC=O)S[C@H]1COC(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000096902254 562797348 /nfs/dbraw/zinc/79/73/48/562797348.db2.gz GQSAWKJNKAXKLP-FADBTOOJSA-N 1 2 502.658 2.345 1 30 KEEFLO N[C@@H](Cc1ccccc1)C(=O)OC[C@@H]1S[C@H](CC=O)S[C@@H]1COC(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000096902254 562797347 /nfs/dbraw/zinc/79/73/47/562797347.db2.gz GQSAWKJNKAXKLP-FADBTOOJSA-N 1 2 502.658 2.345 1 30 KEEFLO CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NCC[NH+](C)C)=C(C[C@@H](C)C[C@H](OC)/C(=N/O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000101179073 562809701 /nfs/dbraw/zinc/80/97/01/562809701.db2.gz MUVXBYWZCHCHAS-LDZDEGAKSA-N 1 2 629.755 2.383 1 30 KEEFLO N#CNC(=NCCCCCCS(=O)(=O)N(CCC[NH+]1CCOCC1)C1CCC1)Nc1ccncc1 ZINC000103247795 562819981 /nfs/dbraw/zinc/81/99/81/562819981.db2.gz YMLKPSFAJJQLLQ-UHFFFAOYSA-N 1 2 505.689 2.387 1 30 KEEFLO N#Cc1ccc(NC(=O)[C@H](C[NH+]2CC(O)C2)Oc2ncnc3c2cnn3-c2c(Cl)cccc2Cl)nc1 ZINC000114686312 562828383 /nfs/dbraw/zinc/82/83/83/562828383.db2.gz KWDNLKOOOJDQNA-SFHVURJKSA-N 1 2 525.356 2.452 1 30 KEEFLO COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCOCC5)[nH+]4)cc3)NC(=O)NC1=O)C2 ZINC000143451455 562835046 /nfs/dbraw/zinc/83/50/46/562835046.db2.gz ZNTGPYZFJXZCSM-SSEXGKCCSA-N 1 2 555.566 2.319 1 30 KEEFLO COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4[nH+]c(N5CCC(=O)CC5)ccc4O)cc3)NC(=O)NC1=O)C2 ZINC000143478611 562835069 /nfs/dbraw/zinc/83/50/69/562835069.db2.gz SSCTWNVPCAPXGN-WJOKGBTCSA-N 1 2 583.576 2.357 1 30 KEEFLO CCc1ncnc(-c2cc(F)c(C(=O)N3CC[NH+]([C@@H](C)CO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148751977 562841709 /nfs/dbraw/zinc/84/17/09/562841709.db2.gz FVKLSWBTKPIXFR-KRWDZBQOSA-N 1 2 506.557 2.500 1 30 KEEFLO CCc1ncnc(-c2cc(F)c(C(=O)N3CC[NH+]([C@H](C)CO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148752192 562841797 /nfs/dbraw/zinc/84/17/97/562841797.db2.gz FVKLSWBTKPIXFR-QGZVFWFLSA-N 1 2 506.557 2.500 1 30 KEEFLO CCc1ncnc(-c2ccc(C(=O)N3CC[NH+](CCOC)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1 ZINC000148859460 562841923 /nfs/dbraw/zinc/84/19/23/562841923.db2.gz AGUQPSPLYMXJEI-UHFFFAOYSA-N 1 2 500.603 2.496 1 30 KEEFLO CCc1ncnc(-c2cc(F)c(C(=O)N3CC[NH+](CCOCCO)CC3)c(F)c2)c1C#Cc1ccc(N)nc1 ZINC000148974575 562842035 /nfs/dbraw/zinc/84/20/35/562842035.db2.gz WAUDHZKWWFGTDH-UHFFFAOYSA-N 1 2 536.583 2.128 1 30 KEEFLO COCC[NH+]1CCN(c2ncnc(C)c2C#Cc2cnc(C)c(NS(=O)(=O)c3ccccc3)c2)CC1 ZINC000149150134 562842252 /nfs/dbraw/zinc/84/22/52/562842252.db2.gz VJFJEDNHGDABKL-UHFFFAOYSA-N 1 2 506.632 2.457 1 30 KEEFLO N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(F)cc3Cl)CN2C(=O)[C@]2(c3ncc(Cl)cc3F)CC[NH2+]2)CC1 ZINC000149360655 562842637 /nfs/dbraw/zinc/84/26/37/562842637.db2.gz JZLWWEAJMOECOO-VLVQHTJOSA-N 1 2 584.432 2.471 1 30 KEEFLO N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(F)cc3Cl)CN2C(=O)[C@@]2(c3ncc(Cl)cc3F)CC[NH2+]2)CC1 ZINC000149360873 562842668 /nfs/dbraw/zinc/84/26/68/562842668.db2.gz JZLWWEAJMOECOO-SKDDIYDISA-N 1 2 584.432 2.471 1 30 KEEFLO CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCc3c[nH+]c[nH]3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000150549957 562844562 /nfs/dbraw/zinc/84/45/62/562844562.db2.gz AEWJRWFLLVLTSO-RFAFRZNKSA-N 1 2 639.750 2.317 1 30 KEEFLO CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCc3c[nH]c[nH+]3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000150549957 562844561 /nfs/dbraw/zinc/84/45/61/562844561.db2.gz AEWJRWFLLVLTSO-RFAFRZNKSA-N 1 2 639.750 2.317 1 30 KEEFLO CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NCC[NH+]3CCC3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000150557723 562844797 /nfs/dbraw/zinc/84/47/97/562844797.db2.gz IJQOITHAKIHQLV-FYHQOXCHSA-N 1 2 628.767 2.057 1 30 KEEFLO COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C(=O)NO)C(=O)[C@H]([NH3+])CNC(=O)OCc2ccccc2Br)cc1 ZINC000150570586 562845069 /nfs/dbraw/zinc/84/50/69/562845069.db2.gz VQPKNNQVCBPMFJ-RCZVLFRGSA-N 1 2 693.529 2.074 1 30 KEEFLO COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C(=O)NO)C(=O)[C@@H]([NH3+])CNC(=O)OCc2ccccc2Br)cc1 ZINC000150570589 562845071 /nfs/dbraw/zinc/84/50/71/562845071.db2.gz VQPKNNQVCBPMFJ-WIOPSUGQSA-N 1 2 693.529 2.074 1 30 KEEFLO CO[C@H]1C=CC=C(C)C(=O)NC2=C(C=NN3CC[NH+](C)CC3)C(=O)C(OC)C(=C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000150592795 562846336 /nfs/dbraw/zinc/84/63/36/562846336.db2.gz NDPKKDBBIYPQSJ-SZVDWLDCSA-N 1 2 685.819 2.012 1 30 KEEFLO COCC[NH+]1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4ccc([N+](=O)[O-])c(C#N)n4)C3)c(Cl)c2)CC1 ZINC000168371090 562851323 /nfs/dbraw/zinc/85/13/23/562851323.db2.gz HXPXLGBYPXOPET-SFHVURJKSA-N 1 2 535.026 2.336 1 30 KEEFLO C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](O)[C@H](OC(=O)C[NH+]1CCC(C)CC1)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000169296668 562852455 /nfs/dbraw/zinc/85/24/55/562852455.db2.gz ROCWHOANGLFJAL-ATPGOKIXSA-N 1 2 507.668 2.232 1 30 KEEFLO CCOCCN(C[C@@H](O)C[N@H+]1CCC[C@@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1ccccc1C#N ZINC000169349405 562862479 /nfs/dbraw/zinc/86/24/79/562862479.db2.gz ZPHJYLLAOXJARH-WXVAWEFUSA-N 1 2 543.642 2.152 1 30 KEEFLO CCOCCN(C[C@@H](O)C[N@@H+]1CCC[C@@]2(CC(=O)c3cc(O)ccc3O2)C1)S(=O)(=O)c1ccccc1C#N ZINC000169349405 562862478 /nfs/dbraw/zinc/86/24/78/562862478.db2.gz ZPHJYLLAOXJARH-WXVAWEFUSA-N 1 2 543.642 2.152 1 30 KEEFLO CC1(C)C[C@@H]([N@H+]2CC[C@@H]2C(=O)N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)CCO1 ZINC000169705298 562869191 /nfs/dbraw/zinc/86/91/91/562869191.db2.gz PTDLTWDBPNRBEM-ZSXPUABSSA-N 1 2 549.093 2.287 1 30 KEEFLO CC1(C)C[C@@H]([N@@H+]2CC[C@@H]2C(=O)N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)CCO1 ZINC000169705298 562869190 /nfs/dbraw/zinc/86/91/90/562869190.db2.gz PTDLTWDBPNRBEM-ZSXPUABSSA-N 1 2 549.093 2.287 1 30 KEEFLO CC1(C)C[C@H]([N@H+]2CC[C@@H]2C(=O)N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)CCO1 ZINC000169705299 562869199 /nfs/dbraw/zinc/86/91/99/562869199.db2.gz PTDLTWDBPNRBEM-UKAVVXHISA-N 1 2 549.093 2.287 1 30 KEEFLO CC1(C)C[C@H]([N@@H+]2CC[C@@H]2C(=O)N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)CCO1 ZINC000169705299 562869198 /nfs/dbraw/zinc/86/91/98/562869198.db2.gz PTDLTWDBPNRBEM-UKAVVXHISA-N 1 2 549.093 2.287 1 30 KEEFLO N#Cc1cccc(-c2ccc(=O)n(C[C@@H]3CN(c4ncc(-c5ccc(OCC[NH+]6CCOCC6)nc5)cn4)CCO3)n2)c1 ZINC000205700050 562875688 /nfs/dbraw/zinc/87/56/88/562875688.db2.gz XBGACKNRKPAYPH-MHZLTWQESA-N 1 2 580.649 2.250 1 30 KEEFLO CN(CCOc1ccc(-c2nc3c(c(=O)n(Cc4ccccc4C#N)c(=O)n3C)n2CCO)cc1)c1cccc[nH+]1 ZINC000299829341 562884808 /nfs/dbraw/zinc/88/48/08/562884808.db2.gz TUWRDBJKVAIAMQ-UHFFFAOYSA-N 1 2 551.607 2.386 1 30 KEEFLO CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(NCc3c[nH+]cn3C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000299829485 562884887 /nfs/dbraw/zinc/88/48/87/562884887.db2.gz JYSIZRSOIBGPPD-CWJWSFOSSA-N 1 2 639.750 2.285 1 30 KEEFLO C[C@H](O)[C@@H]1C(=O)N2CCc3ccc(N4CC[NH+](C)CC4)cc3[C@@H]2C[C@@H]1N(C)C(=O)c1ccc(C#N)cc1 ZINC000095570742 562768462 /nfs/dbraw/zinc/76/84/62/562768462.db2.gz OLXWAJIOGABVJH-UFZSTKPESA-N 1 2 501.631 2.277 3 30 KEEFLO