smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)c1ccc(NC(=S)N(CC[NH+]2CCOCC2)Cc2ccc(C)o2)cc1 ZINC000020407441 558360368 /nfs/dbraw/zinc/36/03/68/558360368.db2.gz NTOUYRMQTPGJDK-UHFFFAOYSA-N 1 2 401.532 3.322 10 0 HGAELO CC(=O)c1ccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2ccco2)cc1 ZINC000020310891 558355025 /nfs/dbraw/zinc/35/50/25/558355025.db2.gz OZOFNNIFDHFOGS-UHFFFAOYSA-N 1 2 401.532 3.404 10 0 HGAELO CC[C@H]1C[N@H+](CC(=O)NCc2cccc(-n3cccn3)c2)Cc2cc(OC)ccc2O1 ZINC000014988648 568717475 /nfs/dbraw/zinc/71/74/75/568717475.db2.gz HDIGCJCHEXDIGP-NRFANRHFSA-N 1 2 420.513 3.170 10 0 HGAELO CC[C@H]1C[N@@H+](CC(=O)NCc2cccc(-n3cccn3)c2)Cc2cc(OC)ccc2O1 ZINC000014988648 568717478 /nfs/dbraw/zinc/71/74/78/568717478.db2.gz HDIGCJCHEXDIGP-NRFANRHFSA-N 1 2 420.513 3.170 10 0 HGAELO C[N@H+](CC(=O)N[C@H]1CCCc2c1cnn2-c1ccc(F)cc1F)Cc1ccncc1 ZINC000012435431 568722391 /nfs/dbraw/zinc/72/23/91/568722391.db2.gz QMDZXUIAUSHKCD-IBGZPJMESA-N 1 2 411.456 3.171 10 0 HGAELO C[N@@H+](CC(=O)N[C@H]1CCCc2c1cnn2-c1ccc(F)cc1F)Cc1ccncc1 ZINC000012435431 568722395 /nfs/dbraw/zinc/72/23/95/568722395.db2.gz QMDZXUIAUSHKCD-IBGZPJMESA-N 1 2 411.456 3.171 10 0 HGAELO CC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)C[C@H](O)COC(C)(C)C ZINC000036205070 569109524 /nfs/dbraw/zinc/10/95/24/569109524.db2.gz OIBXPATXVVCTCZ-KGLIPLIRSA-N 1 2 407.580 3.107 10 0 HGAELO CC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)C[C@H](O)COC(C)(C)C ZINC000036205070 569109525 /nfs/dbraw/zinc/10/95/25/569109525.db2.gz OIBXPATXVVCTCZ-KGLIPLIRSA-N 1 2 407.580 3.107 10 0 HGAELO COc1ccc2c(c1)N(C)[C@@]1([NH3+])C(=O)N(C3CCCCC3)C[C@]21Cc1ccccc1 ZINC000048533400 569358335 /nfs/dbraw/zinc/35/83/35/569358335.db2.gz IACQVXUOJNIRGW-RPBOFIJWSA-N 1 2 405.542 3.455 10 0 HGAELO Cc1cc2c(cc1C)[C@@]1(C[C@H]1C(=O)NCc1ccc(C[NH+]3CCOCC3)o1)CCO2 ZINC000583615068 560776076 /nfs/dbraw/zinc/77/60/76/560776076.db2.gz WOYCEBQFUBDFMF-URXFXBBRSA-N 1 2 410.514 3.085 10 0 HGAELO COc1ccccc1N1CCN([C@H]2CCC[N@H+](Cc3cc(CC(C)C)n[nH]3)C2)CC1 ZINC000020363394 568601111 /nfs/dbraw/zinc/60/11/11/568601111.db2.gz CFIWRKHRFHKQCF-QFIPXVFZSA-N 1 2 411.594 3.403 10 0 HGAELO COc1ccccc1N1CCN([C@H]2CCC[N@@H+](Cc3cc(CC(C)C)n[nH]3)C2)CC1 ZINC000020363394 568601112 /nfs/dbraw/zinc/60/11/12/568601112.db2.gz CFIWRKHRFHKQCF-QFIPXVFZSA-N 1 2 411.594 3.403 10 0 HGAELO Cc1ccccc1-c1csc2[nH]c(C[N@@H+](C)C[C@H](O)COC(C)C)nc(=O)c12 ZINC000036205867 569109723 /nfs/dbraw/zinc/10/97/23/569109723.db2.gz QIUODDXZXLFPSP-HNNXBMFYSA-N 1 2 401.532 3.178 10 0 HGAELO Cc1ccccc1-c1csc2[nH]c(C[N@H+](C)C[C@H](O)COC(C)C)nc(=O)c12 ZINC000036205867 569109725 /nfs/dbraw/zinc/10/97/25/569109725.db2.gz QIUODDXZXLFPSP-HNNXBMFYSA-N 1 2 401.532 3.178 10 0 HGAELO CC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)C[C@@H](O)COC(C)(C)C ZINC000169680920 569127054 /nfs/dbraw/zinc/12/70/54/569127054.db2.gz OIBXPATXVVCTCZ-ZIAGYGMSSA-N 1 2 407.580 3.107 10 0 HGAELO CC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)C[C@@H](O)COC(C)(C)C ZINC000169680920 569127055 /nfs/dbraw/zinc/12/70/55/569127055.db2.gz OIBXPATXVVCTCZ-ZIAGYGMSSA-N 1 2 407.580 3.107 10 0 HGAELO O[C@@H]1C[C@@H](c2nc(-c3ccc(OC(F)(F)F)cc3)no2)[N@H+](Cc2ccccn2)C1 ZINC000015674261 291245934 /nfs/dbraw/zinc/24/59/34/291245934.db2.gz PVZKOKCNDBIWBL-ZBFHGGJFSA-N 1 2 406.364 3.338 10 0 biogenic HGAELO O[C@@H]1C[C@@H](c2nc(-c3ccc(OC(F)(F)F)cc3)no2)[N@@H+](Cc2ccccn2)C1 ZINC000015674261 291245936 /nfs/dbraw/zinc/24/59/36/291245936.db2.gz PVZKOKCNDBIWBL-ZBFHGGJFSA-N 1 2 406.364 3.338 10 0 biogenic HGAELO CC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@@H](O)COc1ccccc1C ZINC000036159711 571317341 /nfs/dbraw/zinc/31/73/41/571317341.db2.gz WYNAZYRCPVQNCR-OAHLLOKOSA-N 1 2 413.543 3.044 10 0 HGAELO CC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@@H](O)COc1ccccc1C ZINC000036159711 571317342 /nfs/dbraw/zinc/31/73/42/571317342.db2.gz WYNAZYRCPVQNCR-OAHLLOKOSA-N 1 2 413.543 3.044 10 0 HGAELO CN(C)c1ncc(C[NH+]2CCN(c3nc(-c4ccccc4)nc4c3CCC4)CC2)s1 ZINC000011949438 132352526 /nfs/dbraw/zinc/35/25/26/132352526.db2.gz CYZUKGRHDXSPFM-UHFFFAOYSA-N 1 2 420.586 3.477 10 0 HGAELO O=C(NCCn1cc[nH+]c1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccco1 ZINC000012099142 558325589 /nfs/dbraw/zinc/32/55/89/558325589.db2.gz SRADEWOELQFXBI-UXHICEINSA-N 1 2 414.506 3.167 10 0 HGAELO COCCNC(=O)N1CCC[C@@]2(C1)Nc1ccccc1NC2=[NH+]Cc1ccccc1 ZINC000065259937 569210918 /nfs/dbraw/zinc/21/09/18/569210918.db2.gz PVQCAYXIOKIBMN-QHCPKHFHSA-N 1 2 407.518 3.123 10 0 HGAELO C[N@H+](CC(=O)N[C@@H]1CCCc2c1cnn2-c1ccc(F)cc1F)Cc1ccncc1 ZINC000012435429 568722570 /nfs/dbraw/zinc/72/25/70/568722570.db2.gz QMDZXUIAUSHKCD-LJQANCHMSA-N 1 2 411.456 3.171 10 0 HGAELO C[N@@H+](CC(=O)N[C@@H]1CCCc2c1cnn2-c1ccc(F)cc1F)Cc1ccncc1 ZINC000012435429 568722572 /nfs/dbraw/zinc/72/25/72/568722572.db2.gz QMDZXUIAUSHKCD-LJQANCHMSA-N 1 2 411.456 3.171 10 0 HGAELO Cc1ccc(F)cc1S(=O)(=O)N1CCC[N@H+](Cc2noc3ccccc32)CC1 ZINC000015828299 569011911 /nfs/dbraw/zinc/01/19/11/569011911.db2.gz XJWOXPZISZRJPE-UHFFFAOYSA-N 1 2 403.479 3.172 10 0 HGAELO Cc1ccc(F)cc1S(=O)(=O)N1CCC[N@@H+](Cc2noc3ccccc32)CC1 ZINC000015828299 569011912 /nfs/dbraw/zinc/01/19/12/569011912.db2.gz XJWOXPZISZRJPE-UHFFFAOYSA-N 1 2 403.479 3.172 10 0 HGAELO CCOC[C@H](O)C[N@@H+](Cc1ccccc1)Cc1nc(=O)c2c(C)c(C)sc2[nH]1 ZINC000036204533 569109743 /nfs/dbraw/zinc/10/97/43/569109743.db2.gz NBJNABDLOQVLPK-QGZVFWFLSA-N 1 2 401.532 3.001 10 0 HGAELO CCOC[C@H](O)C[N@H+](Cc1ccccc1)Cc1nc(=O)c2c(C)c(C)sc2[nH]1 ZINC000036204533 569109744 /nfs/dbraw/zinc/10/97/44/569109744.db2.gz NBJNABDLOQVLPK-QGZVFWFLSA-N 1 2 401.532 3.001 10 0 HGAELO COCCCNC(=O)CCC(=O)Nc1ccc2[nH+]c(N3CCCCC3)cc(C)c2c1 ZINC000004881605 536553971 /nfs/dbraw/zinc/55/39/71/536553971.db2.gz DYLSWSBGXRTSHG-UHFFFAOYSA-N 1 2 412.534 3.405 10 0 HGAELO Cc1ccc(CSc2nc3ccc(C(=O)NCC[NH+]4CCOCC4)cc3n2C)cc1 ZINC000020489560 568614347 /nfs/dbraw/zinc/61/43/47/568614347.db2.gz WYPUKNBWERSGIR-UHFFFAOYSA-N 1 2 424.570 3.236 10 0 HGAELO O=C(C[C@H]1C(=O)NCC[N@H+]1Cc1ccc2ccccc2c1)NCCc1ccccc1F ZINC000012747032 568932947 /nfs/dbraw/zinc/93/29/47/568932947.db2.gz HDECWQNAOMCVOF-QHCPKHFHSA-N 1 2 419.500 3.028 10 0 HGAELO O=C(C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc2ccccc2c1)NCCc1ccccc1F ZINC000012747032 568932948 /nfs/dbraw/zinc/93/29/48/568932948.db2.gz HDECWQNAOMCVOF-QHCPKHFHSA-N 1 2 419.500 3.028 10 0 HGAELO CC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C[C@@H](O)COC(C)(C)C ZINC000169680921 569127082 /nfs/dbraw/zinc/12/70/82/569127082.db2.gz OIBXPATXVVCTCZ-UONOGXRCSA-N 1 2 407.580 3.107 10 0 HGAELO CC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C[C@@H](O)COC(C)(C)C ZINC000169680921 569127084 /nfs/dbraw/zinc/12/70/84/569127084.db2.gz OIBXPATXVVCTCZ-UONOGXRCSA-N 1 2 407.580 3.107 10 0 HGAELO O=C(COc1ccccc1)N1CC[NH+]([C@@H](C(=O)Nc2ccccc2)C2CCCC2)CC1 ZINC000036311406 571313945 /nfs/dbraw/zinc/31/39/45/571313945.db2.gz MAZIDHMQWXLGSL-XMMPIXPASA-N 1 2 421.541 3.407 10 0 HGAELO COC(=O)c1ccc(C)cc1NC(=O)NCc1cc[nH+]c(N2CCSCC2)c1 ZINC000033280315 132783695 /nfs/dbraw/zinc/78/36/95/132783695.db2.gz UHCSZHVCURNCJO-UHFFFAOYSA-N 1 2 400.504 3.052 10 0 HGAELO CCOc1ccc(CC(=O)N2CCN(c3[nH+]c4ccccc4n3C)CC2)cc1OCC ZINC000033106684 558874417 /nfs/dbraw/zinc/87/44/17/558874417.db2.gz PTNPZKZVLAZFFO-UHFFFAOYSA-N 1 2 422.529 3.262 10 0 HGAELO COC1(c2nc(C3CC3)no2)CC[NH+](Cc2nc3sc(C)c(C)c3c(N)n2)CC1 ZINC000583615928 560776442 /nfs/dbraw/zinc/77/64/42/560776442.db2.gz QLWFCYSAPZTAOX-UHFFFAOYSA-N 1 2 414.535 3.288 10 0 HGAELO Cc1noc2nc(C(C)C)cc(C(=O)N3CCCC[C@@H]3c3nnc(C[NH+](C)C)o3)c12 ZINC000583622181 560777495 /nfs/dbraw/zinc/77/74/95/560777495.db2.gz VNIZJQZUCNHXRA-MRXNPFEDSA-N 1 2 412.494 3.467 10 0 HGAELO CCOC[C@@H](O)C[N@@H+](Cc1ccccc1)Cc1nc(=O)c2c(C)c(C)sc2[nH]1 ZINC000036204536 569109696 /nfs/dbraw/zinc/10/96/96/569109696.db2.gz NBJNABDLOQVLPK-KRWDZBQOSA-N 1 2 401.532 3.001 10 0 HGAELO CCOC[C@@H](O)C[N@H+](Cc1ccccc1)Cc1nc(=O)c2c(C)c(C)sc2[nH]1 ZINC000036204536 569109697 /nfs/dbraw/zinc/10/96/97/569109697.db2.gz NBJNABDLOQVLPK-KRWDZBQOSA-N 1 2 401.532 3.001 10 0 HGAELO COc1ccc2c(c1)N(C)[C@@]1([NH3+])C(=O)N(C3CCCCC3)C[C@@]21Cc1ccccc1 ZINC000032106195 569357848 /nfs/dbraw/zinc/35/78/48/569357848.db2.gz IACQVXUOJNIRGW-DQEYMECFSA-N 1 2 405.542 3.455 10 0 HGAELO CC(C)N(C)c1cnn([C@@H]2CCC[N@H+](Cc3cnc4ccc(Cl)cn34)C2)c(=O)c1 ZINC000328606058 569418255 /nfs/dbraw/zinc/41/82/55/569418255.db2.gz QETLNJJCPCPUKH-QGZVFWFLSA-N 1 2 414.941 3.226 10 0 HGAELO CC(C)N(C)c1cnn([C@@H]2CCC[N@@H+](Cc3cnc4ccc(Cl)cn34)C2)c(=O)c1 ZINC000328606058 569418256 /nfs/dbraw/zinc/41/82/56/569418256.db2.gz QETLNJJCPCPUKH-QGZVFWFLSA-N 1 2 414.941 3.226 10 0 HGAELO O=S(=O)(c1ccccc1)n1cc(Br)c2c1nc[nH+]c2N1CCCCC1 ZINC000095830754 568653610 /nfs/dbraw/zinc/65/36/10/568653610.db2.gz ODSVXRSHXWHNNL-UHFFFAOYSA-N 1 2 421.320 3.421 10 0 HGAELO CC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C[C@H](O)COC(C)(C)C ZINC000036205073 569109512 /nfs/dbraw/zinc/10/95/12/569109512.db2.gz OIBXPATXVVCTCZ-KBPBESRZSA-N 1 2 407.580 3.107 10 0 HGAELO CC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)C[C@H](O)COC(C)(C)C ZINC000036205073 569109514 /nfs/dbraw/zinc/10/95/14/569109514.db2.gz OIBXPATXVVCTCZ-KBPBESRZSA-N 1 2 407.580 3.107 10 0 HGAELO O=S(=O)(C1CC1)N1CCC[C@]2(C1)Nc1ccccc1NC2=[NH+]Cc1ccccc1 ZINC000065259940 569210835 /nfs/dbraw/zinc/21/08/35/569210835.db2.gz MFIQCORCFYFUER-JOCHJYFZSA-N 1 2 410.543 3.259 10 0 HGAELO CCOC1(c2nc([C@H]3CCCO3)no2)CC[NH+](Cc2nc(-c3ccoc3)no2)CC1 ZINC000583615836 560776325 /nfs/dbraw/zinc/77/63/25/560776325.db2.gz AVGMMRGJAGGWDT-OAHLLOKOSA-N 1 2 415.450 3.092 10 0 HGAELO COc1ccccc1N1CCN([C@@H]2CCC[N@H+](Cc3cc(CC(C)C)n[nH]3)C2)CC1 ZINC000020363392 568601047 /nfs/dbraw/zinc/60/10/47/568601047.db2.gz CFIWRKHRFHKQCF-JOCHJYFZSA-N 1 2 411.594 3.403 10 0 HGAELO COc1ccccc1N1CCN([C@@H]2CCC[N@@H+](Cc3cc(CC(C)C)n[nH]3)C2)CC1 ZINC000020363392 568601049 /nfs/dbraw/zinc/60/10/49/568601049.db2.gz CFIWRKHRFHKQCF-JOCHJYFZSA-N 1 2 411.594 3.403 10 0 HGAELO O=S(=O)(C1CC1)N1CCC[C@@]2(C1)Nc1ccccc1NC2=[NH+]Cc1ccccc1 ZINC000065259941 569210902 /nfs/dbraw/zinc/21/09/02/569210902.db2.gz MFIQCORCFYFUER-QFIPXVFZSA-N 1 2 410.543 3.259 10 0 HGAELO O=C(Cc1cccs1)N1CCc2[nH+]c(N3CCCCC3)nc(N3CCCC3)c2C1 ZINC000034676998 132794686 /nfs/dbraw/zinc/79/46/86/132794686.db2.gz OAFAZFPZDBMLOW-UHFFFAOYSA-N 1 2 411.575 3.256 10 0 HGAELO CCc1c(C)c(C(=O)NCC[NH+]2CCOCC2)n(Cc2ccc(F)cc2F)c1C ZINC000034852354 557469153 /nfs/dbraw/zinc/46/91/53/557469153.db2.gz ICSMVGHVLNCPHG-UHFFFAOYSA-N 1 2 405.489 3.056 10 0 HGAELO CC(C)N(C)c1cnn([C@@H]2CCC[N@H+](Cc3nccn3-c3ccccc3)C2)c(=O)c1 ZINC000328602871 569416778 /nfs/dbraw/zinc/41/67/78/569416778.db2.gz CZWBRPGMDARXPF-HXUWFJFHSA-N 1 2 406.534 3.111 10 0 HGAELO CC(C)N(C)c1cnn([C@@H]2CCC[N@@H+](Cc3nccn3-c3ccccc3)C2)c(=O)c1 ZINC000328602871 569416779 /nfs/dbraw/zinc/41/67/79/569416779.db2.gz CZWBRPGMDARXPF-HXUWFJFHSA-N 1 2 406.534 3.111 10 0 HGAELO COCC[N@@H+](Cc1nc(=O)c2c3c(sc2[nH]1)CCCC3)C[C@@H](O)c1ccccc1 ZINC000036156560 571317329 /nfs/dbraw/zinc/31/73/29/571317329.db2.gz YAVUIXZXBXZWGJ-QGZVFWFLSA-N 1 2 413.543 3.045 10 0 HGAELO COCC[N@H+](Cc1nc(=O)c2c3c(sc2[nH]1)CCCC3)C[C@@H](O)c1ccccc1 ZINC000036156560 571317330 /nfs/dbraw/zinc/31/73/30/571317330.db2.gz YAVUIXZXBXZWGJ-QGZVFWFLSA-N 1 2 413.543 3.045 10 0 HGAELO CCNC(=O)NC[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1cccc(F)c1 ZINC000034855682 557477008 /nfs/dbraw/zinc/47/70/08/557477008.db2.gz MVDJLQCREOCDFH-LJQANCHMSA-N 1 2 401.482 3.261 10 0 HGAELO CCNC(=O)NC[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1cccc(F)c1 ZINC000034855682 557477010 /nfs/dbraw/zinc/47/70/10/557477010.db2.gz MVDJLQCREOCDFH-LJQANCHMSA-N 1 2 401.482 3.261 10 0 HGAELO CC(C)(C)OC[C@@H](O)C[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CC1 ZINC000036156728 569101567 /nfs/dbraw/zinc/10/15/67/569101567.db2.gz PNUZULVGDJMVCU-AWEZNQCLSA-N 1 2 405.564 3.004 10 0 HGAELO CC(C)(C)OC[C@@H](O)C[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CC1 ZINC000036156728 569101568 /nfs/dbraw/zinc/10/15/68/569101568.db2.gz PNUZULVGDJMVCU-AWEZNQCLSA-N 1 2 405.564 3.004 10 0 HGAELO COC(=O)C(=O)NC[C@@H]1C=C(C)[C@H](Cc2[nH]c3ccc(OC)cc3[nH+]2)C[C@H]1C(C)C ZINC000072320953 522744774 /nfs/dbraw/zinc/74/47/74/522744774.db2.gz UCKURZZYLRMSBU-BQFCYCMXSA-N 1 2 413.518 3.258 10 0 biogenic HGAELO COc1ccc(CN(CC[NH+]2CCOCC2)C(=S)Nc2ccc(OC)cc2)cc1 ZINC000020248555 524012444 /nfs/dbraw/zinc/01/24/44/524012444.db2.gz DJCVGMFUEPOZMF-UHFFFAOYSA-N 1 2 415.559 3.235 10 0 HGAELO COCC[N@@H+](Cc1nc(=O)c2c3c(sc2[nH]1)CCCC3)C[C@H](O)c1ccccc1 ZINC000036156558 571317287 /nfs/dbraw/zinc/31/72/87/571317287.db2.gz YAVUIXZXBXZWGJ-KRWDZBQOSA-N 1 2 413.543 3.045 10 0 HGAELO COCC[N@H+](Cc1nc(=O)c2c3c(sc2[nH]1)CCCC3)C[C@H](O)c1ccccc1 ZINC000036156558 571317288 /nfs/dbraw/zinc/31/72/88/571317288.db2.gz YAVUIXZXBXZWGJ-KRWDZBQOSA-N 1 2 413.543 3.045 10 0 HGAELO Cc1noc2nc(C(C)C)cc(C(=O)N3CCCC[C@H]3c3nnc(C[NH+](C)C)o3)c12 ZINC000583622180 560777472 /nfs/dbraw/zinc/77/74/72/560777472.db2.gz VNIZJQZUCNHXRA-INIZCTEOSA-N 1 2 412.494 3.467 10 0 HGAELO O=c1cc(N2CCC2)cnn1[C@@H]1CCC[N@@H+](Cc2ccc(Br)cc2)C1 ZINC000328607953 569419267 /nfs/dbraw/zinc/41/92/67/569419267.db2.gz XRFLVBHAEPPDOY-QGZVFWFLSA-N 1 2 403.324 3.053 10 0 HGAELO O=c1cc(N2CCC2)cnn1[C@@H]1CCC[N@H+](Cc2ccc(Br)cc2)C1 ZINC000328607953 569419268 /nfs/dbraw/zinc/41/92/68/569419268.db2.gz XRFLVBHAEPPDOY-QGZVFWFLSA-N 1 2 403.324 3.053 10 0 HGAELO CN(C)C(=O)c1c[nH]nc1[C@@H]1CCC[N@H+](CC(=O)Nc2ccc(C(C)(C)C)cc2)C1 ZINC000328604218 569417355 /nfs/dbraw/zinc/41/73/55/569417355.db2.gz IZMWUMLJSJIFJS-MRXNPFEDSA-N 1 2 411.550 3.227 10 0 HGAELO CN(C)C(=O)c1c[nH]nc1[C@@H]1CCC[N@@H+](CC(=O)Nc2ccc(C(C)(C)C)cc2)C1 ZINC000328604218 569417357 /nfs/dbraw/zinc/41/73/57/569417357.db2.gz IZMWUMLJSJIFJS-MRXNPFEDSA-N 1 2 411.550 3.227 10 0 HGAELO CCNC(=O)NC[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1cccc(F)c1 ZINC000034855684 557477019 /nfs/dbraw/zinc/47/70/19/557477019.db2.gz MVDJLQCREOCDFH-IBGZPJMESA-N 1 2 401.482 3.261 10 0 HGAELO CCNC(=O)NC[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1cccc(F)c1 ZINC000034855684 557477020 /nfs/dbraw/zinc/47/70/20/557477020.db2.gz MVDJLQCREOCDFH-IBGZPJMESA-N 1 2 401.482 3.261 10 0 HGAELO COc1ccc(CN(CC[NH+]2CCOCC2)C(=S)Nc2cccc(OC)c2)cc1 ZINC000020248567 558351551 /nfs/dbraw/zinc/35/15/51/558351551.db2.gz LABQCHGHQXSFJI-UHFFFAOYSA-N 1 2 415.559 3.235 10 0 HGAELO CC(C)(C)c1csc(C[N@@H+]2CCC[C@@H](c3n[nH]cc3C(=O)N3CCOCC3)C2)n1 ZINC000328607373 569418957 /nfs/dbraw/zinc/41/89/57/569418957.db2.gz VYRSNPIMQBIGKS-OAHLLOKOSA-N 1 2 417.579 3.016 10 0 HGAELO CC(C)(C)c1csc(C[N@H+]2CCC[C@@H](c3n[nH]cc3C(=O)N3CCOCC3)C2)n1 ZINC000328607373 569418958 /nfs/dbraw/zinc/41/89/58/569418958.db2.gz VYRSNPIMQBIGKS-OAHLLOKOSA-N 1 2 417.579 3.016 10 0 HGAELO CC(C)N(C)c1cnn([C@@H]2CCC[N@H+](Cc3ncccc3C(F)(F)F)C2)c(=O)c1 ZINC000328604915 569417832 /nfs/dbraw/zinc/41/78/32/569417832.db2.gz LTHJXOWVWFDFFC-OAHLLOKOSA-N 1 2 409.456 3.339 10 0 HGAELO CC(C)N(C)c1cnn([C@@H]2CCC[N@@H+](Cc3ncccc3C(F)(F)F)C2)c(=O)c1 ZINC000328604915 569417833 /nfs/dbraw/zinc/41/78/33/569417833.db2.gz LTHJXOWVWFDFFC-OAHLLOKOSA-N 1 2 409.456 3.339 10 0 HGAELO COc1ccc(CNC(=O)C2CCN(c3[nH]c4ccc(C)cc4[nH+]3)CC2)c(OC)c1 ZINC000033070862 558866296 /nfs/dbraw/zinc/86/62/96/558866296.db2.gz ZMBDGCDUTSWGRB-UHFFFAOYSA-N 1 2 408.502 3.421 10 0 HGAELO COc1ccc(CNC(=O)C2CCN(c3[nH]c4cc(C)ccc4[nH+]3)CC2)c(OC)c1 ZINC000033070862 558866300 /nfs/dbraw/zinc/86/63/00/558866300.db2.gz ZMBDGCDUTSWGRB-UHFFFAOYSA-N 1 2 408.502 3.421 10 0 HGAELO CC(C)(C)OC[C@H](O)C[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CC1 ZINC000036156726 569101673 /nfs/dbraw/zinc/10/16/73/569101673.db2.gz PNUZULVGDJMVCU-CQSZACIVSA-N 1 2 405.564 3.004 10 0 HGAELO CC(C)(C)OC[C@H](O)C[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CC1 ZINC000036156726 569101674 /nfs/dbraw/zinc/10/16/74/569101674.db2.gz PNUZULVGDJMVCU-CQSZACIVSA-N 1 2 405.564 3.004 10 0 HGAELO O=C1NC(=O)C(c2cn(CCCn3cc[nH+]c3)c3ccccc23)=C1Nc1ccccc1 ZINC000028385299 581099590 /nfs/dbraw/zinc/09/95/90/581099590.db2.gz KIWODJBCHRADND-UHFFFAOYSA-N 1 2 411.465 3.408 10 0 in-vitro HGAELO CCOC1(c2nc([C@H]3CCCO3)no2)CC[NH+](Cc2cn3cc(C)ccc3n2)CC1 ZINC000583615870 560776292 /nfs/dbraw/zinc/77/62/92/560776292.db2.gz HODRIPWZIPRGTB-GOSISDBHSA-N 1 2 411.506 3.405 10 0 HGAELO CC(C)Cn1ncnc1C[N@@H+]1C[C@H]2CCC[C@@]2(c2nc(Cc3ccccc3)no2)C1 ZINC000328606912 569418791 /nfs/dbraw/zinc/41/87/91/569418791.db2.gz TXVSJGKMMVVBMK-AUSIDOKSSA-N 1 2 406.534 3.462 10 0 HGAELO CC(C)Cn1ncnc1C[N@H+]1C[C@H]2CCC[C@@]2(c2nc(Cc3ccccc3)no2)C1 ZINC000328606912 569418792 /nfs/dbraw/zinc/41/87/92/569418792.db2.gz TXVSJGKMMVVBMK-AUSIDOKSSA-N 1 2 406.534 3.462 10 0 HGAELO Cc1c(C[N@@H+]2CCOc3ccc([C@](C)(O)COc4ccccc4)cc3C2)cnn1C ZINC000055131614 558873464 /nfs/dbraw/zinc/87/34/64/558873464.db2.gz LWRMLMNXHJYNQE-XMMPIXPASA-N 1 2 407.514 3.410 10 0 HGAELO Cc1c(C[N@H+]2CCOc3ccc([C@](C)(O)COc4ccccc4)cc3C2)cnn1C ZINC000055131614 558873466 /nfs/dbraw/zinc/87/34/66/558873466.db2.gz LWRMLMNXHJYNQE-XMMPIXPASA-N 1 2 407.514 3.410 10 0 HGAELO Cc1c(C[N@@H+]2CCOc3ccc([C@@](C)(O)COc4ccccc4)cc3C2)cnn1C ZINC000055131619 558873478 /nfs/dbraw/zinc/87/34/78/558873478.db2.gz LWRMLMNXHJYNQE-DEOSSOPVSA-N 1 2 407.514 3.410 10 0 HGAELO Cc1c(C[N@H+]2CCOc3ccc([C@@](C)(O)COc4ccccc4)cc3C2)cnn1C ZINC000055131619 558873480 /nfs/dbraw/zinc/87/34/80/558873480.db2.gz LWRMLMNXHJYNQE-DEOSSOPVSA-N 1 2 407.514 3.410 10 0 HGAELO COCCNC(=O)N1CCC[C@]2(C1)Nc1ccccc1NC2=[NH+]Cc1ccccc1 ZINC000065259936 569210960 /nfs/dbraw/zinc/21/09/60/569210960.db2.gz PVQCAYXIOKIBMN-HSZRJFAPSA-N 1 2 407.518 3.123 10 0 HGAELO COc1ccc([C@@H](CC(=O)NCC[NH+]2CCOCC2)c2c[nH]c3ccccc32)cc1 ZINC000035802548 569060556 /nfs/dbraw/zinc/06/05/56/569060556.db2.gz WZEGJKMBAJPFQS-OAQYLSRUSA-N 1 2 407.514 3.147 10 0 HGAELO CC(=O)Nc1cc(C(=O)NCC[NH+]2CCOCC2)ccc1Sc1ccc(C)cc1 ZINC000020685606 571314749 /nfs/dbraw/zinc/31/47/49/571314749.db2.gz XDCWFIBGBBXCGM-UHFFFAOYSA-N 1 2 413.543 3.167 10 0 HGAELO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)CCC(=O)NCc3ccco3)cc12 ZINC000004879499 132291276 /nfs/dbraw/zinc/29/12/76/132291276.db2.gz LPHKVQZUJRKDEW-UHFFFAOYSA-N 1 2 422.485 3.008 10 0 HGAELO CC[C@@H]1C[N@H+](CC(=O)NCc2cccc(-n3cccn3)c2)Cc2cc(OC)ccc2O1 ZINC000014988645 568717433 /nfs/dbraw/zinc/71/74/33/568717433.db2.gz HDIGCJCHEXDIGP-OAQYLSRUSA-N 1 2 420.513 3.170 10 0 HGAELO CC[C@@H]1C[N@@H+](CC(=O)NCc2cccc(-n3cccn3)c2)Cc2cc(OC)ccc2O1 ZINC000014988645 568717436 /nfs/dbraw/zinc/71/74/36/568717436.db2.gz HDIGCJCHEXDIGP-OAQYLSRUSA-N 1 2 420.513 3.170 10 0 HGAELO COc1ccc2c(c1)N(C)[C@]1([NH3+])C(=O)N(C3CCCCC3)C[C@]21Cc1ccccc1 ZINC000247965642 568746306 /nfs/dbraw/zinc/74/63/06/568746306.db2.gz IACQVXUOJNIRGW-JWQCQUIFSA-N 1 2 405.542 3.455 10 0 HGAELO CC(C)N(C)c1cnn([C@H]2CCC[N@H+](Cc3nccn3-c3ccccc3)C2)c(=O)c1 ZINC000328602867 569416683 /nfs/dbraw/zinc/41/66/83/569416683.db2.gz CZWBRPGMDARXPF-FQEVSTJZSA-N 1 2 406.534 3.111 10 0 HGAELO CC(C)N(C)c1cnn([C@H]2CCC[N@@H+](Cc3nccn3-c3ccccc3)C2)c(=O)c1 ZINC000328602867 569416685 /nfs/dbraw/zinc/41/66/85/569416685.db2.gz CZWBRPGMDARXPF-FQEVSTJZSA-N 1 2 406.534 3.111 10 0 HGAELO CC(C)N(C)c1cnn([C@H]2CCC[N@H+](Cc3ncccc3C(F)(F)F)C2)c(=O)c1 ZINC000328604910 569417880 /nfs/dbraw/zinc/41/78/80/569417880.db2.gz LTHJXOWVWFDFFC-HNNXBMFYSA-N 1 2 409.456 3.339 10 0 HGAELO CC(C)N(C)c1cnn([C@H]2CCC[N@@H+](Cc3ncccc3C(F)(F)F)C2)c(=O)c1 ZINC000328604910 569417882 /nfs/dbraw/zinc/41/78/82/569417882.db2.gz LTHJXOWVWFDFFC-HNNXBMFYSA-N 1 2 409.456 3.339 10 0 HGAELO CC(C)N(C)c1cnn([C@H]2CCC[N@H+](Cc3cnc4ccc(Cl)cn34)C2)c(=O)c1 ZINC000328606056 569418292 /nfs/dbraw/zinc/41/82/92/569418292.db2.gz QETLNJJCPCPUKH-KRWDZBQOSA-N 1 2 414.941 3.226 10 0 HGAELO CC(C)N(C)c1cnn([C@H]2CCC[N@@H+](Cc3cnc4ccc(Cl)cn34)C2)c(=O)c1 ZINC000328606056 569418293 /nfs/dbraw/zinc/41/82/93/569418293.db2.gz QETLNJJCPCPUKH-KRWDZBQOSA-N 1 2 414.941 3.226 10 0 HGAELO COc1cccc(Cc2c(C)[nH+]c(C3CC3)nc2N2CCN(C(=O)N(C)C)CC2)c1 ZINC000097954597 558865793 /nfs/dbraw/zinc/86/57/93/558865793.db2.gz XTHZDZZHGOTAKU-UHFFFAOYSA-N 1 2 409.534 3.065 10 0 HGAELO CN(Cc1ccccc1)c1nc(-c2ccccc2)ncc1C(=O)N1CC[NH+](C)CC1 ZINC000096210035 559101369 /nfs/dbraw/zinc/10/13/69/559101369.db2.gz AFBWGJQMVOJEHJ-UHFFFAOYSA-N 1 2 401.514 3.168 10 0 HGAELO CC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@H](O)COc1ccccc1C ZINC000036159706 571317283 /nfs/dbraw/zinc/31/72/83/571317283.db2.gz WYNAZYRCPVQNCR-HNNXBMFYSA-N 1 2 413.543 3.044 10 0 HGAELO CC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@H](O)COc1ccccc1C ZINC000036159706 571317284 /nfs/dbraw/zinc/31/72/84/571317284.db2.gz WYNAZYRCPVQNCR-HNNXBMFYSA-N 1 2 413.543 3.044 10 0 HGAELO O=C(C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc2ccccc2c1)NCCc1ccccc1F ZINC000012747039 568932906 /nfs/dbraw/zinc/93/29/06/568932906.db2.gz HDECWQNAOMCVOF-HSZRJFAPSA-N 1 2 419.500 3.028 10 0 HGAELO O=C(C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc2ccccc2c1)NCCc1ccccc1F ZINC000012747039 568932907 /nfs/dbraw/zinc/93/29/07/568932907.db2.gz HDECWQNAOMCVOF-HSZRJFAPSA-N 1 2 419.500 3.028 10 0 HGAELO Brc1cccc(-c2nnc(C[NH+]3CCN(c4ccccn4)CC3)o2)c1 ZINC000006823272 132318024 /nfs/dbraw/zinc/31/80/24/132318024.db2.gz TXXZRXOCRIUFRG-UHFFFAOYSA-N 1 2 400.280 3.216 10 0 HGAELO O=C1C[N@@H+](Cc2ccccc2)C[C@@H](CO)N1c1ccc(OCc2ccccc2)cc1 ZINC000008700482 132332293 /nfs/dbraw/zinc/33/22/93/132332293.db2.gz IAVHITPTJAGRMP-QHCPKHFHSA-N 1 2 402.494 3.475 10 0 HGAELO O=C1C[N@H+](Cc2ccccc2)C[C@@H](CO)N1c1ccc(OCc2ccccc2)cc1 ZINC000008700482 132332294 /nfs/dbraw/zinc/33/22/94/132332294.db2.gz IAVHITPTJAGRMP-QHCPKHFHSA-N 1 2 402.494 3.475 10 0 HGAELO O=C(COc1ccccc1)N1CCc2[nH+]c(N3CCCC3)nc(N3CCCCC3)c2C1 ZINC000034679175 132794776 /nfs/dbraw/zinc/79/47/76/132794776.db2.gz DROKEEAKIRDHOB-UHFFFAOYSA-N 1 2 421.545 3.031 10 0 HGAELO COc1ccc([C@H](CC(=O)NCC[NH+]2CCOCC2)c2c[nH]c3ccccc32)cc1 ZINC000035802550 569060518 /nfs/dbraw/zinc/06/05/18/569060518.db2.gz WZEGJKMBAJPFQS-NRFANRHFSA-N 1 2 407.514 3.147 10 0 HGAELO Cc1ccccc1-c1csc2[nH]c(C[N@@H+](C)C[C@@H](O)COC(C)C)nc(=O)c12 ZINC000036205870 569109709 /nfs/dbraw/zinc/10/97/09/569109709.db2.gz QIUODDXZXLFPSP-OAHLLOKOSA-N 1 2 401.532 3.178 10 0 HGAELO Cc1ccccc1-c1csc2[nH]c(C[N@H+](C)C[C@@H](O)COC(C)C)nc(=O)c12 ZINC000036205870 569109710 /nfs/dbraw/zinc/10/97/10/569109710.db2.gz QIUODDXZXLFPSP-OAHLLOKOSA-N 1 2 401.532 3.178 10 0 HGAELO O=c1cc(N2CCC2)cnn1[C@H]1CCC[N@@H+](Cc2ccc(Br)cc2)C1 ZINC000328607952 569419314 /nfs/dbraw/zinc/41/93/14/569419314.db2.gz XRFLVBHAEPPDOY-KRWDZBQOSA-N 1 2 403.324 3.053 10 0 HGAELO O=c1cc(N2CCC2)cnn1[C@H]1CCC[N@H+](Cc2ccc(Br)cc2)C1 ZINC000328607952 569419315 /nfs/dbraw/zinc/41/93/15/569419315.db2.gz XRFLVBHAEPPDOY-KRWDZBQOSA-N 1 2 403.324 3.053 10 0 HGAELO O=C(COc1ccccc1)N1CC[NH+]([C@H](C(=O)Nc2ccccc2)C2CCCC2)CC1 ZINC000036311408 571313824 /nfs/dbraw/zinc/31/38/24/571313824.db2.gz MAZIDHMQWXLGSL-DEOSSOPVSA-N 1 2 421.541 3.407 10 0 HGAELO COc1ccccc1CNc1ncnc2sc(C(=O)N3CC[NH+](C)CC3)c(C)c21 ZINC000020539545 524492930 /nfs/dbraw/zinc/49/29/30/524492930.db2.gz DQZXYFVRLQVTAG-UHFFFAOYSA-N 1 2 411.531 3.008 10 0 HGAELO CC(C)(C)c1csc(C[N@@H+]2CCC[C@H](c3n[nH]cc3C(=O)N3CCOCC3)C2)n1 ZINC000328607372 569418880 /nfs/dbraw/zinc/41/88/80/569418880.db2.gz VYRSNPIMQBIGKS-HNNXBMFYSA-N 1 2 417.579 3.016 10 0 HGAELO CC(C)(C)c1csc(C[N@H+]2CCC[C@H](c3n[nH]cc3C(=O)N3CCOCC3)C2)n1 ZINC000328607372 569418882 /nfs/dbraw/zinc/41/88/82/569418882.db2.gz VYRSNPIMQBIGKS-HNNXBMFYSA-N 1 2 417.579 3.016 10 0 HGAELO CCOC1(c2nc([C@H]3CCCO3)no2)CC[NH+](Cc2cn3c(cccc3C)n2)CC1 ZINC000583615855 560776244 /nfs/dbraw/zinc/77/62/44/560776244.db2.gz DRBRHEPHDBZPEM-GOSISDBHSA-N 1 2 411.506 3.405 10 0 HGAELO COc1ccc2c(c1)N(C)[C@]1([NH3+])C(=O)N(C3CCCCC3)C[C@@]21Cc1ccccc1 ZINC000032106197 569357750 /nfs/dbraw/zinc/35/77/50/569357750.db2.gz IACQVXUOJNIRGW-LOSJGSFVSA-N 1 2 405.542 3.455 10 0 HGAELO CN(C)C(=O)c1c[nH]nc1[C@H]1CCC[N@H+](CC(=O)Nc2ccc(C(C)(C)C)cc2)C1 ZINC000328604217 569417359 /nfs/dbraw/zinc/41/73/59/569417359.db2.gz IZMWUMLJSJIFJS-INIZCTEOSA-N 1 2 411.550 3.227 10 0 HGAELO CN(C)C(=O)c1c[nH]nc1[C@H]1CCC[N@@H+](CC(=O)Nc2ccc(C(C)(C)C)cc2)C1 ZINC000328604217 569417360 /nfs/dbraw/zinc/41/73/60/569417360.db2.gz IZMWUMLJSJIFJS-INIZCTEOSA-N 1 2 411.550 3.227 10 0 HGAELO