smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C[N@@H+](C)Cc2ccccc2N2CCOCC2)ccc1N1CCCC1 ZINC000019715815 571037723 /nfs/dbraw/zinc/03/77/23/571037723.db2.gz DEIFDAGTEAWPPY-UHFFFAOYSA-N 1 1 395.547 3.764 40 10 GHCBMO CN(C)c1ccc(C[NH2+]C2(Cc3cc(-c4ccc(F)cc4)on3)COC2)cc1 ZINC000067897867 560050285 /nfs/dbraw/zinc/05/02/85/560050285.db2.gz VACVGTOUFDXYNN-UHFFFAOYSA-N 1 1 381.451 3.648 40 10 biogenic,in-vitro GHCBMO COc1ccc(-c2cc(CC3([NH2+]Cc4ccc(N(C)C)cc4)COC3)no2)cc1 ZINC000072321951 205031666 /nfs/dbraw/zinc/03/16/66/205031666.db2.gz ZUVUOJXXPSEILX-UHFFFAOYSA-N 1 1 393.487 3.518 40 10 biogenic,in-vitro GHCBMO COc1cccc(C[N@H+]2CCC[C@@H](c3nnsc3-c3cc(C)no3)C2)c1O ZINC000019120785 570957073 /nfs/dbraw/zinc/95/70/73/570957073.db2.gz WUVPMGKUPJHDIY-CYBMUJFWSA-N 1 1 386.477 3.595 40 10 GHCBMO CC1CC[NH+]([C@@H](c2nnnn2Cc2ccccc2)c2ccc(N(C)C)cc2)CC1 ZINC000004847688 570411945 /nfs/dbraw/zinc/41/19/45/570411945.db2.gz RAOWSLXITKUKFR-JOCHJYFZSA-N 1 1 390.535 3.609 40 10 GHCBMO COc1cc(N2CCOCC2)c(OC)cc1C[N@@H+]1CCc2sccc2[C@H]1C ZINC000019498350 207125102 /nfs/dbraw/zinc/12/51/02/207125102.db2.gz APWFJKWCJUZFIR-OAHLLOKOSA-N 1 1 388.533 3.721 40 10 GHCBMO COc1cc(N2CCOCC2)c(OC)cc1C[N@H+]1CCc2sccc2[C@H]1C ZINC000019498350 207125104 /nfs/dbraw/zinc/12/51/04/207125104.db2.gz APWFJKWCJUZFIR-OAHLLOKOSA-N 1 1 388.533 3.721 40 10 GHCBMO O=c1[nH]c(-c2cccnc2)nc2c1CC[N@H+](Cc1c(O)ccc3ccccc31)C2 ZINC000019376305 207119687 /nfs/dbraw/zinc/11/96/87/207119687.db2.gz UOWTYSZBKPIDAC-UHFFFAOYSA-N 1 1 384.439 3.661 40 10 GHCBMO CN(C)C(=O)c1ccc([C@@H]2CCC[N@@H+](Cc3ccc4c(c3)CCCN4C)C2)nc1 ZINC000019705603 857771269 /nfs/dbraw/zinc/77/12/69/857771269.db2.gz CKOXZDJOAWORKK-OAQYLSRUSA-N 1 1 392.547 3.545 40 10 GHCBMO O=[N+]([O-])c1nccn1CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c21 ZINC000005647390 570449899 /nfs/dbraw/zinc/44/98/99/570449899.db2.gz PFUFOXKNRLGMSL-UHFFFAOYSA-N 1 1 392.375 3.903 40 10 GHCBMO CCOc1cccc(C[N@@H+]2CCc3c(nc(C(C)C)nc3N3CCCC3)C2)c1O ZINC000019520010 207127276 /nfs/dbraw/zinc/12/72/76/207127276.db2.gz AQQBOKUJAKKBKD-UHFFFAOYSA-N 1 1 396.535 3.863 40 10 GHCBMO CCOc1cccc(C[N@H+]2CCc3c(nc(C(C)C)nc3N3CCCC3)C2)c1O ZINC000019520010 207127280 /nfs/dbraw/zinc/12/72/80/207127280.db2.gz AQQBOKUJAKKBKD-UHFFFAOYSA-N 1 1 396.535 3.863 40 10 GHCBMO CN1CCCc2cc(CN3CCCC[C@H]3c3ncc4c(n3)CC[N@H+](C)C4)ccc21 ZINC000019590334 207141880 /nfs/dbraw/zinc/14/18/80/207141880.db2.gz XFKRQXPQANVZJQ-QHCPKHFHSA-N 1 1 391.563 3.574 40 10 GHCBMO COc1ccccc1N1CC[NH+](Cc2cc(Cl)c3cccnc3c2O)CC1 ZINC000053175223 570421939 /nfs/dbraw/zinc/42/19/39/570421939.db2.gz CQVXDHCPTSWSCL-UHFFFAOYSA-N 1 1 383.879 3.925 40 10 GHCBMO Cc1ccc(-c2noc([C@@H]3C[C@@H](O)C[N@H+]3Cc3ccc(N(C)C)cc3)n2)cc1F ZINC000015674308 560230895 /nfs/dbraw/zinc/23/08/95/560230895.db2.gz IRGNOLSWOVIJLU-QUCCMNQESA-N 1 1 396.466 3.558 40 10 biogenic,in-vitro GHCBMO Cc1ccc(-c2noc([C@@H]3C[C@@H](O)C[N@@H+]3Cc3ccc(N(C)C)cc3)n2)cc1F ZINC000015674308 560230896 /nfs/dbraw/zinc/23/08/96/560230896.db2.gz IRGNOLSWOVIJLU-QUCCMNQESA-N 1 1 396.466 3.558 40 10 biogenic,in-vitro GHCBMO COc1ccc(C[N@H+]2CCC[C@H](c3cc(=O)[nH]c(-c4cccs4)n3)C2)c(O)c1 ZINC000019551830 210261872 /nfs/dbraw/zinc/26/18/72/210261872.db2.gz QVLFRRSQGWWRLB-AWEZNQCLSA-N 1 1 397.500 3.592 40 10 GHCBMO c1ccc(CN2CCC([N@H+]3CCCN(c4ccc5c(c4)OCO5)CC3)CC2)cc1 ZINC000072347939 211095172 /nfs/dbraw/zinc/09/51/72/211095172.db2.gz SJLLEAYZSPTSEU-UHFFFAOYSA-N 1 1 393.531 3.592 40 10 GHCBMO CC(C)N1CCc2cc(C[N@@H+](C)Cc3ccccc3N3CCOCC3)ccc21 ZINC000019715881 210287618 /nfs/dbraw/zinc/28/76/18/210287618.db2.gz MBVIYFYVPZAWPK-UHFFFAOYSA-N 1 1 379.548 3.926 40 10 GHCBMO COc1cc(N2CCOCC2)c(OC)cc1C[N@@H+]1CCc2sccc2[C@@H]1C ZINC000019498349 210251853 /nfs/dbraw/zinc/25/18/53/210251853.db2.gz APWFJKWCJUZFIR-HNNXBMFYSA-N 1 1 388.533 3.721 40 10 GHCBMO COc1cc(N2CCOCC2)c(OC)cc1C[N@H+]1CCc2sccc2[C@@H]1C ZINC000019498349 210251856 /nfs/dbraw/zinc/25/18/56/210251856.db2.gz APWFJKWCJUZFIR-HNNXBMFYSA-N 1 1 388.533 3.721 40 10 GHCBMO CN(C)c1ccc(C[N@@H+](CCCn2ccnc2)Cc2nc3ccccc3[nH]2)cc1 ZINC000012146978 570617276 /nfs/dbraw/zinc/61/72/76/570617276.db2.gz MVFZCHWTZXXQRV-UHFFFAOYSA-N 1 1 388.519 3.918 40 10 GHCBMO COc1cccc(C[N@H+]2CCC[C@H](c3nnsc3-c3cc(C)no3)C2)c1O ZINC000019120788 210227488 /nfs/dbraw/zinc/22/74/88/210227488.db2.gz WUVPMGKUPJHDIY-ZDUSSCGKSA-N 1 1 386.477 3.595 40 10 GHCBMO COc1ccc2cc(CNc3ccc([NH+]4CCCCC4)cc3CO)c(=O)[nH]c2c1 ZINC000013565086 210068827 /nfs/dbraw/zinc/06/88/27/210068827.db2.gz HJNVNSOEVHVANI-UHFFFAOYSA-N 1 1 393.487 3.631 40 10 GHCBMO CN(C)c1ccc(C[N@H+]2CCCC[C@@H]2c2cc(=O)[nH]c(-c3cccnc3)n2)cc1 ZINC000019584975 210269794 /nfs/dbraw/zinc/26/97/94/210269794.db2.gz XDPVBOWTZLTYQH-OAQYLSRUSA-N 1 1 389.503 3.625 40 10 GHCBMO c1cc(N2CCCC2)ccc1C[N@H+]1CCCN(c2ccc3c(c2)OCCO3)CC1 ZINC000057740012 570368710 /nfs/dbraw/zinc/36/87/10/570368710.db2.gz CRWRYTFNKGMMOM-UHFFFAOYSA-N 1 1 393.531 3.770 40 10 GHCBMO CN(C)C(=O)c1ccc([C@H]2CCC[N@@H+](Cc3ccc4c(c3)CCCN4C)C2)nc1 ZINC000019705604 210284132 /nfs/dbraw/zinc/28/41/32/210284132.db2.gz CKOXZDJOAWORKK-NRFANRHFSA-N 1 1 392.547 3.545 40 10 GHCBMO CN(C)c1ccc(C[N@H+]2CCCC[C@H]2c2cc(=O)[nH]c(-c3cccnc3)n2)cc1 ZINC000019584977 210271040 /nfs/dbraw/zinc/27/10/40/210271040.db2.gz XDPVBOWTZLTYQH-NRFANRHFSA-N 1 1 389.503 3.625 40 10 GHCBMO Cc1onc(C(=O)N[C@H](C)c2ccc(N3CCC(C)CC3)cc2)c1C[NH+](C)C ZINC000019714800 571036413 /nfs/dbraw/zinc/03/64/13/571036413.db2.gz TULUQJMRHFLUIK-MRXNPFEDSA-N 1 1 384.524 3.772 40 10 GHCBMO CN(C)c1ccc(C[N@@H+](CCCn2ccnc2)Cc2ccc3c(c2)CCO3)cc1 ZINC000036740213 570568680 /nfs/dbraw/zinc/56/86/80/570568680.db2.gz QUFZXXSYOAMLFV-UHFFFAOYSA-N 1 1 390.531 3.977 40 10 GHCBMO CN(C)c1ccc(C[N@H+]2CCCC[C@@H]2c2cc(=O)[nH]c(-c3ccccn3)n2)cc1 ZINC000019584971 571015318 /nfs/dbraw/zinc/01/53/18/571015318.db2.gz HNQBBBCRJWNNMK-OAQYLSRUSA-N 1 1 389.503 3.625 40 10 GHCBMO CC1CC[NH+]([C@H](c2nnnn2Cc2ccccc2)c2ccc(N(C)C)cc2)CC1 ZINC000004847687 570412085 /nfs/dbraw/zinc/41/20/85/570412085.db2.gz RAOWSLXITKUKFR-QFIPXVFZSA-N 1 1 390.535 3.609 40 10 GHCBMO CN(C)c1ccc(C[N@H+]2CCCC[C@H]2c2cc(=O)[nH]c(-c3ccccn3)n2)cc1 ZINC000019584973 571015304 /nfs/dbraw/zinc/01/53/04/571015304.db2.gz HNQBBBCRJWNNMK-NRFANRHFSA-N 1 1 389.503 3.625 40 10 GHCBMO COc1ccc(C[N@H+]2CCC[C@@H](c3cc(=O)[nH]c(-c4cccs4)n3)C2)c(O)c1 ZINC000019551828 571001635 /nfs/dbraw/zinc/00/16/35/571001635.db2.gz QVLFRRSQGWWRLB-CQSZACIVSA-N 1 1 397.500 3.592 40 10 GHCBMO CC[C@H]1C[N@@H+](Cc2ccc(OC)cc2O)CC[C@H]1CC(=O)NCc1ccccc1 ZINC000005414404 560201831 /nfs/dbraw/zinc/20/18/31/560201831.db2.gz KZCVZUGUGPNOHD-PMACEKPBSA-N 1 1 396.531 3.955 40 10 biogenic,in-vitro GHCBMO Cc1onc(C(=O)N[C@@H](C)c2ccc(N3CCC(C)CC3)cc2)c1C[NH+](C)C ZINC000019714801 571036519 /nfs/dbraw/zinc/03/65/19/571036519.db2.gz TULUQJMRHFLUIK-INIZCTEOSA-N 1 1 384.524 3.772 40 10 GHCBMO CN1CCCc2cc(CN3CCCC[C@@H]3c3ncc4c(n3)CC[N@H+](C)C4)ccc21 ZINC000019590335 571017388 /nfs/dbraw/zinc/01/73/88/571017388.db2.gz XFKRQXPQANVZJQ-HSZRJFAPSA-N 1 1 391.563 3.574 40 10 GHCBMO