smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1C[N@H+](Cc1cccc(OC)c1O)C[C@@H]1CCCO1 ZINC000013995151 206306882 /nfs/dbraw/zinc/30/68/82/206306882.db2.gz PUQDEFKAOXSNBE-SFHVURJKSA-N 1 1 357.450 3.591 40 10 FHCBMO COc1ccc(O)c(C[N@H+](Cc2ccccc2OC)C[C@@H]2CCCO2)c1 ZINC000013995145 206307452 /nfs/dbraw/zinc/30/74/52/206307452.db2.gz CNSPPEQZYFJDKS-IBGZPJMESA-N 1 1 357.450 3.591 40 10 FHCBMO CCOc1ccc(O)c(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2cccc(F)c2)C3)c1 ZINC000012345563 570738670 /nfs/dbraw/zinc/73/86/70/570738670.db2.gz CUCCKFQYYJLJQF-QIDMFYOTSA-N 1 1 371.452 3.945 40 10 FHCBMO O=c1cc([C@@H]2CCC[N@H+](Cc3ccccc3O)C2)nc(-c2cccs2)[nH]1 ZINC000019349001 570886981 /nfs/dbraw/zinc/88/69/81/570886981.db2.gz IWQONFRISGHBRQ-CQSZACIVSA-N 1 1 367.474 3.584 40 10 FHCBMO COc1ccc(C[NH2+][C@H](Cc2cccs2)c2nccs2)cc1CO ZINC000019559389 570893420 /nfs/dbraw/zinc/89/34/20/570893420.db2.gz PKGAJZNTOUTYRB-MRXNPFEDSA-N 1 1 360.504 3.779 40 10 FHCBMO COc1ccccc1C[N@H+](Cc1cccc(OC)c1O)C[C@H]1CCCO1 ZINC000013995153 206306778 /nfs/dbraw/zinc/30/67/78/206306778.db2.gz PUQDEFKAOXSNBE-GOSISDBHSA-N 1 1 357.450 3.591 40 10 FHCBMO CCC[NH+](CCC)CN1C(=O)S/C(=C/c2ccc(N(C)C)cc2)C1=O ZINC000019287147 206324273 /nfs/dbraw/zinc/32/42/73/206324273.db2.gz WITDGCSPBMTFDF-GHRIWEEISA-N 1 1 361.511 3.868 40 10 FHCBMO COc1ccc(C[NH2+][C@@H](Cc2cccs2)c2nccs2)cc1CO ZINC000019559386 570893249 /nfs/dbraw/zinc/89/32/49/570893249.db2.gz PKGAJZNTOUTYRB-INIZCTEOSA-N 1 1 360.504 3.779 40 10 FHCBMO O=C(NCCC[NH+]1CCOCC1)c1ccc(/N=N/c2ccccc2)cc1 ZINC000017378432 570872753 /nfs/dbraw/zinc/87/27/53/570872753.db2.gz VYWHVSXOKXCMKE-GHVJWSGMSA-N 1 1 352.438 3.554 40 10 FHCBMO COc1ccc(C[N@H+]2CCC[C@@H](c3onc4c3C[C@H](C)CC4)C2)c(O)c1 ZINC000019497163 570890083 /nfs/dbraw/zinc/89/00/83/570890083.db2.gz CGIHACVCGZTFRF-GDBMZVCRSA-N 1 1 356.466 3.893 40 10 FHCBMO C[NH+](C)[C@@H](C(=O)NCc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1 ZINC000019661333 570897277 /nfs/dbraw/zinc/89/72/77/570897277.db2.gz VGUAUIVTUKJFLF-OAQYLSRUSA-N 1 1 369.484 3.735 40 10 FHCBMO COc1ccc(C[N@H+]2CCC[C@H](c3onc4c3C[C@@H](C)CC4)C2)c(O)c1 ZINC000036735078 208170783 /nfs/dbraw/zinc/17/07/83/208170783.db2.gz CGIHACVCGZTFRF-HOCLYGCPSA-N 1 1 356.466 3.893 40 10 FHCBMO COc1ccc(C[N@H+](Cc2ccccc2O)C[C@@H]2CCCO2)c(OC)c1 ZINC000013994091 570840515 /nfs/dbraw/zinc/84/05/15/570840515.db2.gz DFKJXQLYJFSIKV-IBGZPJMESA-N 1 1 357.450 3.591 40 10 FHCBMO COc1ccc(C[N@H+](Cc2ccccc2OC)C[C@@H]2CCCO2)c(O)c1 ZINC000013995139 570840740 /nfs/dbraw/zinc/84/07/40/570840740.db2.gz NMMKJPGXVFOIHB-IBGZPJMESA-N 1 1 357.450 3.591 40 10 FHCBMO COc1ccc(C[NH2+][C@@H](Cc2ccsc2)c2nccs2)cc1CO ZINC000019559392 570893138 /nfs/dbraw/zinc/89/31/38/570893138.db2.gz AITHSQMSHKLNKK-INIZCTEOSA-N 1 1 360.504 3.779 40 10 FHCBMO CCN(CC)c1ccc(/C=C2/SC(=O)N(C[NH+]3CCCC3)C2=O)cc1 ZINC000027521317 263389607 /nfs/dbraw/zinc/38/96/07/263389607.db2.gz OHHFOWKWFRVFOW-GHRIWEEISA-N 1 1 359.495 3.622 40 10 FHCBMO CC(=O)N1CCCC[C@@H]2[C@H]1CC[N@H+]2Cc1cc(C)c(N2CCCC2)cc1C ZINC000019712471 571304577 /nfs/dbraw/zinc/30/45/77/571304577.db2.gz QQTSZHDAOYLWSV-FGZHOGPDSA-N 1 1 369.553 3.879 40 10 FHCBMO O=c1oc2ccccc2n1[C@@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1 ZINC000012119196 207339059 /nfs/dbraw/zinc/33/90/59/207339059.db2.gz MBGNLSLTVXEMKP-OAHLLOKOSA-N 1 1 358.825 3.791 40 10 FHCBMO O=C(NCc1ccc(N2CCCCC2)cc1)[C@@H]1CC[N@H+]1C1CCCCC1 ZINC000035317090 570642257 /nfs/dbraw/zinc/64/22/57/570642257.db2.gz MYWOLCSMSKOTNB-NRFANRHFSA-N 1 1 355.526 3.700 40 10 FHCBMO O=c1cc([C@H]2CCC[N@H+](Cc3ccccc3O)C2)nc(-c2cccs2)[nH]1 ZINC000019349003 570886774 /nfs/dbraw/zinc/88/67/74/570886774.db2.gz IWQONFRISGHBRQ-AWEZNQCLSA-N 1 1 367.474 3.584 40 10 FHCBMO Cc1[nH+]ccn1Cc1ccc(C(=O)NCc2ccc(N3CCCC3)cc2)cc1 ZINC000044911142 211807198 /nfs/dbraw/zinc/80/71/98/211807198.db2.gz IXDHTWQJOWDYDF-UHFFFAOYSA-N 1 1 374.488 3.770 40 10 FHCBMO CN(C)c1ccc(C[NH2+]C2(Cc3cc(-c4ccccc4)on3)COC2)cc1 ZINC000067898015 211275375 /nfs/dbraw/zinc/27/53/75/211275375.db2.gz LHHHLZZGAYCMQY-UHFFFAOYSA-N 1 1 363.461 3.509 40 10 biogenic,in-vitro FHCBMO COc1cc(C[N@@H+](C)CCCn2nc(C)cc2C)ccc1N1CCCC1 ZINC000019717674 211248981 /nfs/dbraw/zinc/24/89/81/211248981.db2.gz YAJOZZABNJDETI-UHFFFAOYSA-N 1 1 356.514 3.631 40 10 FHCBMO COc1ccc2[nH]c([C@H]3CC[N@@H+](Cc4ccc(N(C)C)cc4)C3)nc2c1 ZINC000049169094 221021048 /nfs/dbraw/zinc/02/10/48/221021048.db2.gz RBJKQVQABYGPSL-INIZCTEOSA-N 1 1 350.466 3.627 40 10 biogenic,in-vitro FHCBMO COc1ccc2nc([C@H]3CC[N@H+](Cc4ccc(N(C)C)cc4)C3)[nH]c2c1 ZINC000049169094 221021050 /nfs/dbraw/zinc/02/10/50/221021050.db2.gz RBJKQVQABYGPSL-INIZCTEOSA-N 1 1 350.466 3.627 40 10 biogenic,in-vitro FHCBMO COc1ccc2nc([C@H]3CC[N@@H+](Cc4ccc(N(C)C)cc4)C3)[nH]c2c1 ZINC000049169094 221021056 /nfs/dbraw/zinc/02/10/56/221021056.db2.gz RBJKQVQABYGPSL-INIZCTEOSA-N 1 1 350.466 3.627 40 10 biogenic,in-vitro FHCBMO COc1ccc(O)c(C[N@H+](Cc2ccccc2OC)C[C@H]2CCCO2)c1 ZINC000013995148 220101165 /nfs/dbraw/zinc/10/11/65/220101165.db2.gz CNSPPEQZYFJDKS-LJQANCHMSA-N 1 1 357.450 3.591 40 10 FHCBMO COc1ccc(OC)c(C[N@H+](Cc2ccccc2O)C[C@@H]2CCCO2)c1 ZINC000013994855 220101787 /nfs/dbraw/zinc/10/17/87/220101787.db2.gz JWPFBYFQYATONK-IBGZPJMESA-N 1 1 357.450 3.591 40 10 FHCBMO COc1ccc(OC)c(C[N@H+](Cc2ccccc2O)C[C@H]2CCCO2)c1 ZINC000013994858 220101864 /nfs/dbraw/zinc/10/18/64/220101864.db2.gz JWPFBYFQYATONK-LJQANCHMSA-N 1 1 357.450 3.591 40 10 FHCBMO COc1ccc(C[N@H+]2CCC[C@H](c3onc4c3C[C@H](C)CC4)C2)c(O)c1 ZINC000019497164 211225414 /nfs/dbraw/zinc/22/54/14/211225414.db2.gz CGIHACVCGZTFRF-ZBFHGGJFSA-N 1 1 356.466 3.893 40 10 FHCBMO COc1ccc(C[N@H+](Cc2ccccc2OC)C[C@H]2CCCO2)c(O)c1 ZINC000013995142 220101780 /nfs/dbraw/zinc/10/17/80/220101780.db2.gz NMMKJPGXVFOIHB-LJQANCHMSA-N 1 1 357.450 3.591 40 10 FHCBMO Cc1nccn1C[C@@H]1CCC[N@@H+](Cc2ccc(N3CCCC3)c(F)c2)C1 ZINC000019659113 211243451 /nfs/dbraw/zinc/24/34/51/211243451.db2.gz YINUDLQMVKPWBF-LJQANCHMSA-N 1 1 356.489 3.843 40 10 FHCBMO COc1ccc(C[NH2+][C@H](Cc2ccsc2)c2nccs2)cc1CO ZINC000019559394 211233575 /nfs/dbraw/zinc/23/35/75/211233575.db2.gz AITHSQMSHKLNKK-MRXNPFEDSA-N 1 1 360.504 3.779 40 10 FHCBMO Cc1ccc([N+](=O)[O-])c2c(NCCC[N+](C)(C)[O-])c3ccccc3[nH+]c12 ZINC000005843923 570637129 /nfs/dbraw/zinc/63/71/29/570637129.db2.gz JOKMJZADLAEFNT-UHFFFAOYSA-N 1 1 354.410 3.981 40 10 FHCBMO C[NH+](C)[C@H](C(=O)NCc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1 ZINC000019661335 570897225 /nfs/dbraw/zinc/89/72/25/570897225.db2.gz VGUAUIVTUKJFLF-NRFANRHFSA-N 1 1 369.484 3.735 40 10 FHCBMO COc1ccc(C[N@H+](Cc2ccccc2O)C[C@H]2CCCO2)c(OC)c1 ZINC000013994094 220101997 /nfs/dbraw/zinc/10/19/97/220101997.db2.gz DFKJXQLYJFSIKV-LJQANCHMSA-N 1 1 357.450 3.591 40 10 FHCBMO CN(C)c1ccc(C[N@H+]2CC[C@H](c3nnc(Cc4ccccc4)o3)C2)cc1 ZINC000049169824 221021196 /nfs/dbraw/zinc/02/11/96/221021196.db2.gz UOYKXMQBMLPNBS-IBGZPJMESA-N 1 1 362.477 3.716 40 10 biogenic,in-vitro FHCBMO CCOc1ccc(O)c(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccccc2F)C3)c1 ZINC000012345553 570738845 /nfs/dbraw/zinc/73/88/45/570738845.db2.gz TYIHMQGNPAULAE-AQKKSAQBSA-N 1 1 371.452 3.945 40 10 FHCBMO COc1ccc(C[N@H+]2CCC[C@@H](c3onc4c3C[C@@H](C)CC4)C2)c(O)c1 ZINC000036735076 571081509 /nfs/dbraw/zinc/08/15/09/571081509.db2.gz CGIHACVCGZTFRF-GOEBONIOSA-N 1 1 356.466 3.893 40 10 FHCBMO O=C(NCc1ccc(N2CCCCC2)cc1)[C@H]1CC[N@H+]1C1CCCCC1 ZINC000035317094 570642130 /nfs/dbraw/zinc/64/21/30/570642130.db2.gz MYWOLCSMSKOTNB-OAQYLSRUSA-N 1 1 355.526 3.700 40 10 FHCBMO O=c1oc2ccccc2n1[C@H]1CCC[N@H+](Cc2cc(Cl)ccc2O)C1 ZINC000012119199 570720323 /nfs/dbraw/zinc/72/03/23/570720323.db2.gz MBGNLSLTVXEMKP-HNNXBMFYSA-N 1 1 358.825 3.791 40 10 FHCBMO Cc1nccn1C[C@H]1CCC[N@@H+](Cc2ccc(N3CCCC3)c(F)c2)C1 ZINC000019659115 220284191 /nfs/dbraw/zinc/28/41/91/220284191.db2.gz YINUDLQMVKPWBF-IBGZPJMESA-N 1 1 356.489 3.843 40 10 FHCBMO