smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]([NH2+]C1CCN(CC2CC2)CC1)c1ccc(N2CCCCC2)c(F)c1 ZINC000178253989 1083024712 /nfs/dbraw/zinc/02/47/12/1083024712.db2.gz MWZGRCKRXPPWES-QGZVFWFLSA-N 1 3 359.533 4.341 20 10 FICDHO CCN(Cc1ccccc1)c1ccc(CNC[C@H]2CC[N@H+](CC)C2)cc1 ZINC000916835188 1121877419 /nfs/dbraw/zinc/87/74/19/1121877419.db2.gz JTOTTZSCCFEYMA-JOCHJYFZSA-N 1 3 351.538 4.145 20 10 FICDHO CCN(Cc1ccccc1)c1ccc(CNC[C@H]2CC[N@@H+](CC)C2)cc1 ZINC000916835188 1121877430 /nfs/dbraw/zinc/87/74/30/1121877430.db2.gz JTOTTZSCCFEYMA-JOCHJYFZSA-N 1 3 351.538 4.145 20 10 FICDHO CCN(CC)c1ccc(C[NH2+]C[C@H]2CCN(CCc3ccccc3)C2)cc1 ZINC000728594311 1087531607 /nfs/dbraw/zinc/53/16/07/1087531607.db2.gz PJRBRDCKVWAROI-HSZRJFAPSA-N 1 3 365.565 4.187 20 10 FICDHO C[C@H](NCCC[N@@H+]1CCCO[C@@H](C)C1)c1ccc(N2CCCCCC2)cc1 ZINC000762647992 1120945109 /nfs/dbraw/zinc/94/51/09/1120945109.db2.gz GSSKSFBKJIEIRO-SFTDATJTSA-N 1 3 373.585 4.219 20 10 FICDHO C[C@H](NCCC[N@H+]1CCCO[C@@H](C)C1)c1ccc(N2CCCCCC2)cc1 ZINC000762647992 1120945111 /nfs/dbraw/zinc/94/51/11/1120945111.db2.gz GSSKSFBKJIEIRO-SFTDATJTSA-N 1 3 373.585 4.219 20 10 FICDHO CCN(CC)c1ccc(C[NH2+]C[C@@H]2CCN(CCc3ccccc3)C2)cc1 ZINC000728594312 1087531773 /nfs/dbraw/zinc/53/17/73/1087531773.db2.gz PJRBRDCKVWAROI-QHCPKHFHSA-N 1 3 365.565 4.187 20 10 FICDHO CCN(Cc1ccccc1)c1ccc(CNC[C@@H]2CCC[N@H+](C)C2)cc1 ZINC000236965750 1093157311 /nfs/dbraw/zinc/15/73/11/1093157311.db2.gz DGZIJSDPGLBMGO-QFIPXVFZSA-N 1 3 351.538 4.145 20 10 FICDHO CCN(Cc1ccccc1)c1ccc(CNC[C@@H]2CCC[N@@H+](C)C2)cc1 ZINC000236965750 1093157312 /nfs/dbraw/zinc/15/73/12/1093157312.db2.gz DGZIJSDPGLBMGO-QFIPXVFZSA-N 1 3 351.538 4.145 20 10 FICDHO C[C@H](NC1CC[NH+](CCc2ccccc2)CC1)c1ccc(N(C)C)cc1 ZINC000177968897 1084517426 /nfs/dbraw/zinc/51/74/26/1084517426.db2.gz UBPQIIZIRSQFEW-IBGZPJMESA-N 1 3 351.538 4.110 20 10 FICDHO CC[NH+](CC)CCOc1ccc(C[NH2+][C@H](C)c2ccc(C)cc2[O-])cc1 ZINC000185046635 1090499420 /nfs/dbraw/zinc/49/94/20/1090499420.db2.gz BDHMQVFVMNRTBQ-GOSISDBHSA-N 1 3 356.510 4.272 20 10 FICDHO C[C@H]([NH2+]C1CCN(CC2CC2)CC1)c1ccc(N2CCCCC2)c(F)c1 ZINC000178253975 1083024268 /nfs/dbraw/zinc/02/42/68/1083024268.db2.gz MWZGRCKRXPPWES-KRWDZBQOSA-N 1 3 359.533 4.341 20 10 FICDHO C[N@H+](CCCNCc1ccc(N2CCCCC2)cc1)Cc1ccccc1 ZINC000310714450 1084391697 /nfs/dbraw/zinc/39/16/97/1084391697.db2.gz OHYPRHFXWWSSFR-UHFFFAOYSA-N 1 3 351.538 4.289 20 10 FICDHO C[N@@H+](CCCNCc1ccc(N2CCCCC2)cc1)Cc1ccccc1 ZINC000310714450 1084391711 /nfs/dbraw/zinc/39/17/11/1084391711.db2.gz OHYPRHFXWWSSFR-UHFFFAOYSA-N 1 3 351.538 4.289 20 10 FICDHO CN1CCCc2cc(CN[C@@H]3C[N@H+](Cc4ccccc4)C(C)(C)C3)ccc21 ZINC001648951411 1093971876 /nfs/dbraw/zinc/97/18/76/1093971876.db2.gz VHKXKSFRCXKULZ-QFIPXVFZSA-N 1 3 363.549 4.212 20 10 FICDHO CN1CCCc2cc(CN[C@@H]3C[N@@H+](Cc4ccccc4)C(C)(C)C3)ccc21 ZINC001648951411 1093971881 /nfs/dbraw/zinc/97/18/81/1093971881.db2.gz VHKXKSFRCXKULZ-QFIPXVFZSA-N 1 3 363.549 4.212 20 10 FICDHO CCCN1CCC([NH2+][C@@H](CC)c2cc(Br)ccc2O)CC1 ZINC000021050996 1107996479 /nfs/dbraw/zinc/99/64/79/1107996479.db2.gz LPPHLBOWRPUNHF-INIZCTEOSA-N 1 3 355.320 4.070 20 10 FICDHO [O-]c1ccc2ccc(O)c(C[NH+]3CCCCC3)c2c1C[NH+]1CCCCC1 ZINC000046476422 1115373854 /nfs/dbraw/zinc/37/38/54/1115373854.db2.gz GYHBHJSGEJFCOG-UHFFFAOYSA-N 1 3 354.494 4.223 20 10 FICDHO [O-]c1ccccc1C[NH2+]CCCC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000238097810 1124283189 /nfs/dbraw/zinc/28/31/89/1124283189.db2.gz GEKGHSUBPKITCY-UHFFFAOYSA-N 1 3 352.522 4.217 20 10 FICDHO CC[NH+](CC)CC1CC[NH+](Cc2c([O-])ccc3ccc(OC)cc32)CC1 ZINC000738070517 1105147421 /nfs/dbraw/zinc/14/74/21/1105147421.db2.gz IJOPERVZLVDCOS-UHFFFAOYSA-N 1 3 356.510 4.108 20 10 FICDHO c1ccc(C[N@H+]2CC[C@@H](CNCc3ccc(N4CCCCC4)cc3)C2)cc1 ZINC000312240034 1090434431 /nfs/dbraw/zinc/43/44/31/1090434431.db2.gz CEWIGIGFFQZYAV-QHCPKHFHSA-N 1 3 363.549 4.289 20 10 FICDHO c1ccc(C[N@@H+]2CC[C@@H](CNCc3ccc(N4CCCCC4)cc3)C2)cc1 ZINC000312240034 1090434432 /nfs/dbraw/zinc/43/44/32/1090434432.db2.gz CEWIGIGFFQZYAV-QHCPKHFHSA-N 1 3 363.549 4.289 20 10 FICDHO C[C@@H]1C[C@@H](C)C[NH+](Cc2ccc(CNCc3ccc4c(c3)CCO4)cc2)C1 ZINC000917395574 1122287456 /nfs/dbraw/zinc/28/74/56/1122287456.db2.gz RNDBZRCMOJBUBG-RTBURBONSA-N 1 3 364.533 4.389 20 10 FICDHO CCN(CC)c1ccc(CNC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000915229854 1120888707 /nfs/dbraw/zinc/88/87/07/1120888707.db2.gz VDNMNSKFMKFLDJ-UHFFFAOYSA-N 1 3 365.565 4.330 20 10 FICDHO CCN(Cc1ccccc1)c1ccc(CNC2CC[NH+](CC)CC2)cc1 ZINC000920956584 1123541902 /nfs/dbraw/zinc/54/19/02/1123541902.db2.gz NURPMQLSPBMTJR-UHFFFAOYSA-N 1 3 351.538 4.287 20 10 FICDHO CC[NH+](CC)CCOc1ccccc1C[NH2+][C@H](C)c1cc(F)ccc1[O-] ZINC000185046867 1090499158 /nfs/dbraw/zinc/49/91/58/1090499158.db2.gz RCDBXGMTGXQWPJ-MRXNPFEDSA-N 1 3 360.473 4.103 20 10 FICDHO COc1ccc2ccc([O-])c(C[NH+]3CCC(C[N@H+](C)C(C)C)CC3)c2c1 ZINC000738088111 1094532687 /nfs/dbraw/zinc/53/26/87/1094532687.db2.gz BKLUUFZOFLJJTL-UHFFFAOYSA-N 1 3 356.510 4.106 20 10 FICDHO COc1ccc2ccc([O-])c(C[NH+]3CCC(C[N@@H+](C)C(C)C)CC3)c2c1 ZINC000738088111 1094532694 /nfs/dbraw/zinc/53/26/94/1094532694.db2.gz BKLUUFZOFLJJTL-UHFFFAOYSA-N 1 3 356.510 4.106 20 10 FICDHO C[C@H]1C[C@H](C)C[NH+](Cc2ccc(CNCc3ccc4c(c3)CCO4)cc2)C1 ZINC000917395573 1122287590 /nfs/dbraw/zinc/28/75/90/1122287590.db2.gz RNDBZRCMOJBUBG-OALUTQOASA-N 1 3 364.533 4.389 20 10 FICDHO COc1ccc(N2CCC([NH2+]C3CCN(C4CCCCC4)CC3)CC2)cc1 ZINC000157352531 1115095196 /nfs/dbraw/zinc/09/51/96/1115095196.db2.gz DJYGLTHWYQMLIH-UHFFFAOYSA-N 1 3 371.569 4.051 20 10 FICDHO Cc1cc(C[NH2+]C2CCN(CC3CC3)CC2)c(C)n1-c1cccc(C)c1 ZINC000916836829 1121879589 /nfs/dbraw/zinc/87/95/89/1121879589.db2.gz OEHJOANZBADGEX-UHFFFAOYSA-N 1 3 351.538 4.367 20 10 FICDHO CCCN1CCC([NH2+][C@H](CC)c2cc(Br)ccc2O)CC1 ZINC000021051002 1107996264 /nfs/dbraw/zinc/99/62/64/1107996264.db2.gz LPPHLBOWRPUNHF-MRXNPFEDSA-N 1 3 355.320 4.070 20 10 FICDHO CCN(Cc1ccccc1)c1ccc(CNC[C@@H]2CC[N@H+](CC)C2)cc1 ZINC000916835189 1121876506 /nfs/dbraw/zinc/87/65/06/1121876506.db2.gz JTOTTZSCCFEYMA-QFIPXVFZSA-N 1 3 351.538 4.145 20 10 FICDHO CCN(Cc1ccccc1)c1ccc(CNC[C@@H]2CC[N@@H+](CC)C2)cc1 ZINC000916835189 1121876517 /nfs/dbraw/zinc/87/65/17/1121876517.db2.gz JTOTTZSCCFEYMA-QFIPXVFZSA-N 1 3 351.538 4.145 20 10 FICDHO CCN(Cc1ccccc1)c1ccc(CNC[C@H]2CCC[N@H+](C)C2)cc1 ZINC000236966037 1093159073 /nfs/dbraw/zinc/15/90/73/1093159073.db2.gz DGZIJSDPGLBMGO-JOCHJYFZSA-N 1 3 351.538 4.145 20 10 FICDHO CCN(Cc1ccccc1)c1ccc(CNC[C@H]2CCC[N@@H+](C)C2)cc1 ZINC000236966037 1093159079 /nfs/dbraw/zinc/15/90/79/1093159079.db2.gz DGZIJSDPGLBMGO-JOCHJYFZSA-N 1 3 351.538 4.145 20 10 FICDHO C[C@@H]1C[C@H](C)C[N@@H+](Cc2ccc(CNCc3ccc4c(c3)CCO4)cc2)C1 ZINC000917395572 1122287135 /nfs/dbraw/zinc/28/71/35/1122287135.db2.gz RNDBZRCMOJBUBG-KDURUIRLSA-N 1 3 364.533 4.389 20 10 FICDHO C[C@@H]1C[C@H](C)C[N@H+](Cc2ccc(CNCc3ccc4c(c3)CCO4)cc2)C1 ZINC000917395572 1122287139 /nfs/dbraw/zinc/28/71/39/1122287139.db2.gz RNDBZRCMOJBUBG-KDURUIRLSA-N 1 3 364.533 4.389 20 10 FICDHO CN1CCCc2cc(CN[C@H]3C[N@H+](Cc4ccccc4)C(C)(C)C3)ccc21 ZINC001648951410 1093971732 /nfs/dbraw/zinc/97/17/32/1093971732.db2.gz VHKXKSFRCXKULZ-JOCHJYFZSA-N 1 3 363.549 4.212 20 10 FICDHO CN1CCCc2cc(CN[C@H]3C[N@@H+](Cc4ccccc4)C(C)(C)C3)ccc21 ZINC001648951410 1093971733 /nfs/dbraw/zinc/97/17/33/1093971733.db2.gz VHKXKSFRCXKULZ-JOCHJYFZSA-N 1 3 363.549 4.212 20 10 FICDHO C[C@@H](NCCC[N@@H+]1CCCO[C@@H](C)C1)c1ccc(N2CCCCCC2)cc1 ZINC000762647967 1120944973 /nfs/dbraw/zinc/94/49/73/1120944973.db2.gz GSSKSFBKJIEIRO-LEWJYISDSA-N 1 3 373.585 4.219 20 10 FICDHO C[C@@H](NCCC[N@H+]1CCCO[C@@H](C)C1)c1ccc(N2CCCCCC2)cc1 ZINC000762647967 1120944974 /nfs/dbraw/zinc/94/49/74/1120944974.db2.gz GSSKSFBKJIEIRO-LEWJYISDSA-N 1 3 373.585 4.219 20 10 FICDHO COc1ccc(C[NH+]2CCC(C[NH2+][C@@H](C)c3ccc(C)cc3[O-])CC2)cc1 ZINC000185230269 1090522493 /nfs/dbraw/zinc/52/24/93/1090522493.db2.gz QLMMSOZZBUVYGK-SFHVURJKSA-N 1 3 368.521 4.272 20 10 FICDHO C[C@H](NCCC[N@@H+]1CCCO[C@H](C)C1)c1ccc(N2CCCCCC2)cc1 ZINC000762647982 1120945048 /nfs/dbraw/zinc/94/50/48/1120945048.db2.gz GSSKSFBKJIEIRO-RTWAWAEBSA-N 1 3 373.585 4.219 20 10 FICDHO C[C@H](NCCC[N@H+]1CCCO[C@H](C)C1)c1ccc(N2CCCCCC2)cc1 ZINC000762647982 1120945050 /nfs/dbraw/zinc/94/50/50/1120945050.db2.gz GSSKSFBKJIEIRO-RTWAWAEBSA-N 1 3 373.585 4.219 20 10 FICDHO CCN(Cc1ccccc1)c1ccc(CNC2CC[NH+](C3CC3)CC2)cc1 ZINC000236970749 1093247908 /nfs/dbraw/zinc/24/79/08/1093247908.db2.gz QCRSVCGJWWTIBA-UHFFFAOYSA-N 1 3 363.549 4.430 20 10 FICDHO COc1cc(Cl)cc(CN2CCC(C[NH+]3CCCCCC3)CC2)c1O ZINC000761191812 1115614010 /nfs/dbraw/zinc/61/40/10/1115614010.db2.gz WPHVJIDUIVQHPR-UHFFFAOYSA-N 1 3 366.933 4.142 20 10 FICDHO C[C@@H](NC1CC[NH+](CCc2ccccc2)CC1)c1ccc(N(C)C)cc1 ZINC000177968908 1084516859 /nfs/dbraw/zinc/51/68/59/1084516859.db2.gz UBPQIIZIRSQFEW-LJQANCHMSA-N 1 3 351.538 4.110 20 10 FICDHO Cc1c2ccccc2n(C)c1CNC1CC[NH+](CCc2ccccc2)CC1 ZINC000463250139 1118049635 /nfs/dbraw/zinc/04/96/35/1118049635.db2.gz ZXNASYXMQIYYKK-UHFFFAOYSA-N 1 3 361.533 4.283 20 10 FICDHO C[C@H]1CCC[NH+]1Cc1c([O-])ccc2ccc(O)c(C[N@H+]3CCC[C@@H]3C)c21 ZINC000173519731 1090519444 /nfs/dbraw/zinc/51/94/44/1090519444.db2.gz HLIFZMMNGSXWIA-HOTGVXAUSA-N 1 3 354.494 4.220 20 10 FICDHO C[C@H]1CCC[NH+]1Cc1c([O-])ccc2ccc(O)c(C[N@@H+]3CCC[C@@H]3C)c21 ZINC000173519731 1090519448 /nfs/dbraw/zinc/51/94/48/1090519448.db2.gz HLIFZMMNGSXWIA-HOTGVXAUSA-N 1 3 354.494 4.220 20 10 FICDHO C[C@H]1CCC[NH+]1Cc1c(O)ccc2ccc([O-])c(C[N@@H+]3CCC[C@@H]3C)c21 ZINC000173519731 1090519458 /nfs/dbraw/zinc/51/94/58/1090519458.db2.gz HLIFZMMNGSXWIA-HOTGVXAUSA-N 1 3 354.494 4.220 20 10 FICDHO C[C@H]1CCC[NH+]1Cc1c(O)ccc2ccc([O-])c(C[N@H+]3CCC[C@@H]3C)c21 ZINC000173519731 1090519466 /nfs/dbraw/zinc/51/94/66/1090519466.db2.gz HLIFZMMNGSXWIA-HOTGVXAUSA-N 1 3 354.494 4.220 20 10 FICDHO C[C@@H](NCCC[N@@H+]1CCCO[C@H](C)C1)c1ccc(N2CCCCCC2)cc1 ZINC000762647977 1120945005 /nfs/dbraw/zinc/94/50/05/1120945005.db2.gz GSSKSFBKJIEIRO-NHCUHLMSSA-N 1 3 373.585 4.219 20 10 FICDHO C[C@@H](NCCC[N@H+]1CCCO[C@H](C)C1)c1ccc(N2CCCCCC2)cc1 ZINC000762647977 1120945007 /nfs/dbraw/zinc/94/50/07/1120945007.db2.gz GSSKSFBKJIEIRO-NHCUHLMSSA-N 1 3 373.585 4.219 20 10 FICDHO c1ccc(C[N@H+]2CC[C@H](CNCc3ccc(N4CCCCC4)cc3)C2)cc1 ZINC000312240032 1090434611 /nfs/dbraw/zinc/43/46/11/1090434611.db2.gz CEWIGIGFFQZYAV-HSZRJFAPSA-N 1 3 363.549 4.289 20 10 FICDHO c1ccc(C[N@@H+]2CC[C@H](CNCc3ccc(N4CCCCC4)cc3)C2)cc1 ZINC000312240032 1090434616 /nfs/dbraw/zinc/43/46/16/1090434616.db2.gz CEWIGIGFFQZYAV-HSZRJFAPSA-N 1 3 363.549 4.289 20 10 FICDHO COc1cc(Cl)cc(C[NH+]2CCC(CCC[NH+]3CCCC3)CC2)c1[O-] ZINC000761203754 1115618396 /nfs/dbraw/zinc/61/83/96/1115618396.db2.gz MEQRGSLTUWYBRQ-UHFFFAOYSA-N 1 3 366.933 4.142 20 10 FICDHO