smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1[n-]c(=S)ccn1[C@H]1C[C@H](F)[C@@H](CO)O1 ZINC000003804273 183158378 /nfs/dbraw/zinc/15/83/78/183158378.db2.gz IBXDXUUOUSLXBN-SHYZEUOFSA-N -1 1 246.263 0.936 1 0 BCAFMM CC(C)CC(NC(=O)[C@@H](N)[C@H](C)O)C(=O)[O-] ZINC000100388282 574418236 /nfs/dbraw/zinc/41/82/36/574418236.db2.gz AGRCTOLMFYQEKP-XPUUQOCRSA-N -1 1 232.280 0.142 1 0 endogenous,in-vitro BCAFMM COc1ccc(C([O-])=CC(=O)c2nn[nH]n2)cc1 ZINC000103139670 175052804 /nfs/dbraw/zinc/05/28/04/175052804.db2.gz PTFAXEKKIZOLBN-UHFFFAOYSA-N -1 1 246.226 0.664 1 0 BCAFMM CC[C@@H](C)C(NC(=O)[C@@H](N)[C@@H](C)O)C(=O)[O-] ZINC000100388247 574418210 /nfs/dbraw/zinc/41/82/10/574418210.db2.gz IRSAEHXOPPXTPF-QYNIQEEDSA-N -1 1 232.280 0.142 1 0 endogenous,in-vitro BCAFMM Cc1ccccc1N1CCn2c1n[n-]c(=O)c2=O ZINC000101108519 179295620 /nfs/dbraw/zinc/29/56/20/179295620.db2.gz FEUFIBGFJGPUKD-UHFFFAOYSA-N -1 1 244.254 0.392 1 0 BCAFMM CC(C)[C@H](CCN(O)C=O)[P@](=O)([O-])O ZINC000013644225 188280141 /nfs/dbraw/zinc/28/01/41/188280141.db2.gz DFKLUTJHAPCQBM-ZETCQYMHSA-N -1 1 225.181 0.426 1 0 BCAFMM Nc1cccc(C[C@H](C(=O)[O-])c2cnc[nH]2)n1 ZINC000026253656 181744774 /nfs/dbraw/zinc/74/47/74/181744774.db2.gz PAWOJNNZSAZPFM-QMMMGPOBSA-N -1 1 232.243 0.798 1 0 BCAFMM O=C(C[P@](=O)([O-])O)Nc1cccc(O)c1 ZINC000096907981 182005645 /nfs/dbraw/zinc/00/56/45/182005645.db2.gz BPNRVTARXWUWPN-UHFFFAOYSA-N -1 1 231.144 0.508 1 0 BCAFMM CCC[C@@H](CCN(O)C=O)[P@](=O)([O-])O ZINC000013644214 169381951 /nfs/dbraw/zinc/38/19/51/169381951.db2.gz PTRYLLOUYRUORZ-ZETCQYMHSA-N -1 1 225.181 0.571 1 0 BCAFMM COc1ccc2nc(C(=O)NCC(=O)[O-])[nH]c2c1 ZINC000066113611 175227303 /nfs/dbraw/zinc/22/73/03/175227303.db2.gz BDMNOZPSEFOSLQ-UHFFFAOYSA-N -1 1 249.226 0.386 1 0 BCAFMM C[C@H]1C[C@@H](C[P@](=O)([O-])O)C[C@@H](C(=O)[O-])[NH2+]1 ZINC000029313806 177325711 /nfs/dbraw/zinc/32/57/11/177325711.db2.gz BYXPJIAFWROAPG-XVMARJQXSA-N -1 1 237.192 0.005 1 0 BCAFMM COc1cc([O-])c2c(=O)cc(CO)oc2c1 ZINC000000016460 560176754 /nfs/dbraw/zinc/17/67/54/560176754.db2.gz LDNAYBDXSSEORD-UHFFFAOYSA-N -1 1 222.196 1.000 1 0 biogenic,in-vitro BCAFMM COc1cc(=O)c2c([O-])cc(CO)oc-2c1 ZINC000000016460 560176752 /nfs/dbraw/zinc/17/67/52/560176752.db2.gz LDNAYBDXSSEORD-UHFFFAOYSA-N -1 1 222.196 1.000 1 0 biogenic,in-vitro BCAFMM Cc1cccc2c1[nH]c(=O)c(=O)cc2[O-] ZINC000027524227 179212439 /nfs/dbraw/zinc/21/24/39/179212439.db2.gz XMVYNDXOWAPMJS-UHFFFAOYSA-N -1 1 203.197 0.902 1 0 BCAFMM C1CC1[C@H]1Cc2[nH]nc(-c3nnn[n-]3)c2C1 ZINC000040979503 188292881 /nfs/dbraw/zinc/29/28/81/188292881.db2.gz RLSHBELHXNJQCT-ZCFIWIBFSA-N -1 1 216.248 0.715 1 0 BCAFMM C1CC1[C@H]1Cc2[nH]nc(-c3nn[n-]n3)c2C1 ZINC000040979503 188292882 /nfs/dbraw/zinc/29/28/82/188292882.db2.gz RLSHBELHXNJQCT-ZCFIWIBFSA-N -1 1 216.248 0.715 1 0 BCAFMM O=C([O-])CCCC1=c2ccccc2=NC1 ZINC000012502552 182436053 /nfs/dbraw/zinc/43/60/53/182436053.db2.gz GKUZAIVXSXPHFI-UHFFFAOYSA-N -1 1 203.241 0.725 2 0 BCAFMM CC[C@@H](C)C(NC(=O)[C@H](N)[C@@H](C)O)C(=O)[O-] ZINC000100388228 574418228 /nfs/dbraw/zinc/41/82/28/574418228.db2.gz IRSAEHXOPPXTPF-FSDSQADBSA-N -1 1 232.280 0.142 1 0 endogenous,in-vitro BCAFMM O=c1[n-]c(=S)ccn1COCCO ZINC000027855210 183086501 /nfs/dbraw/zinc/08/65/01/183086501.db2.gz JXIZGYHLIRQJCU-UHFFFAOYSA-N -1 1 202.235 0.285 1 0 BCAFMM CCCCc1cc(=O)oc2[n-]c(=O)[nH]c(=O)c12 ZINC000034605539 169018291 /nfs/dbraw/zinc/01/82/91/169018291.db2.gz HJPYUWOIOYQZJD-UHFFFAOYSA-N -1 1 236.227 0.925 1 0 BCAFMM COc1cccc(NC(=O)C[P@](=O)([O-])O)c1 ZINC000096907985 175276062 /nfs/dbraw/zinc/27/60/62/175276062.db2.gz HTUBPXGPFCOQTD-UHFFFAOYSA-N -1 1 245.171 0.811 1 0 BCAFMM CC(=O)c1ccc([O-])c(C[C@H](O)CO)c1 ZINC000045168129 188297206 /nfs/dbraw/zinc/29/72/06/188297206.db2.gz KJTSDPZGNRUWSP-JTQLQIEISA-N -1 1 210.229 0.491 1 0 BCAFMM O=c1nc(NCC2CC2)c2cccnc2n1[O-] ZINC000169350740 183009942 /nfs/dbraw/zinc/00/99/42/183009942.db2.gz PFHIEVVRQBULPV-UHFFFAOYSA-N -1 1 232.243 0.851 1 0 BCAFMM CCc1nc2ccccc2c(=O)n1-c1nn[n-]n1 ZINC000026479721 172014053 /nfs/dbraw/zinc/01/40/53/172014053.db2.gz XZSLKRJPLSGCBB-UHFFFAOYSA-N -1 1 242.242 0.461 1 0 BCAFMM CC(=O)Nc1ccc2[nH]c(=O)c(=O)cc([O-])c2c1 ZINC000027523798 187255569 /nfs/dbraw/zinc/25/55/69/187255569.db2.gz WBSCHTBDJNBRJY-UHFFFAOYSA-N -1 1 246.222 0.552 1 0 BCAFMM Cc1cccc2ncn(-c3nn[n-]n3)c(=O)c12 ZINC000026474853 179231162 /nfs/dbraw/zinc/23/11/62/179231162.db2.gz NBGSWDJZVHLRDA-UHFFFAOYSA-N -1 1 228.215 0.207 1 0 BCAFMM COc1ccc(N(OC)C(=O)C=O)c([O-])c1 ZINC000028821223 175137543 /nfs/dbraw/zinc/13/75/43/175137543.db2.gz SFWTWDRONGBACJ-UHFFFAOYSA-N -1 1 225.200 0.494 1 0 BCAFMM COc1ccccc1[C@H](O)[P@](=O)([O-])O ZINC000013441042 175354101 /nfs/dbraw/zinc/35/41/01/175354101.db2.gz KTPRMXXHCZTHQH-MRVPVSSYSA-N -1 1 218.145 0.864 1 0 BCAFMM C[C@@H]([C@H]1CC[NH2+][C@@H](C(=O)[O-])C1)[P@](=O)([O-])O ZINC000013650388 176012378 /nfs/dbraw/zinc/01/23/78/176012378.db2.gz BMNHHHQYTKDVFF-LYFYHCNISA-N -1 1 237.192 0.005 1 0 BCAFMM Cc1c([O-])c(=O)n(-c2ccccc2)n1C ZINC000104855513 176041623 /nfs/dbraw/zinc/04/16/23/176041623.db2.gz SPKAAVODBUNOOV-MRVPVSSYSA-N -1 1 204.229 0.838 2 0 BCAFMM CN1C(=O)Nc2ccccc2[C@@]12NC(=O)[N-]C2=O ZINC000003798077 187247177 /nfs/dbraw/zinc/24/71/77/187247177.db2.gz WTRHXNHBRZONAP-LLVKDONJSA-N -1 1 246.226 0.156 1 0 BCAFMM CN1C(=O)Nc2ccccc2[C@]12NC(=O)[N-]C2=O ZINC000013455813 187251248 /nfs/dbraw/zinc/25/12/48/187251248.db2.gz WTRHXNHBRZONAP-NSHDSACASA-N -1 1 246.226 0.156 1 0 BCAFMM Cc1cccc2c(=O)n(-c3nn[n-]n3)cnc12 ZINC000026484934 179207765 /nfs/dbraw/zinc/20/77/65/179207765.db2.gz WHANUZVJGJCMAX-UHFFFAOYSA-N -1 1 228.215 0.207 1 0 BCAFMM O=C(C[P@@](=O)([O-])O)Nc1nccs1 ZINC000066098151 182006553 /nfs/dbraw/zinc/00/65/53/182006553.db2.gz LFYOMNCPSRIJKI-UHFFFAOYSA-N -1 1 222.162 0.259 1 0 BCAFMM COc1cccc(NC(=O)c2nn[n-]n2)c1O ZINC000100945480 175278220 /nfs/dbraw/zinc/27/82/20/175278220.db2.gz OZXMQUISYKBFKS-UHFFFAOYSA-N -1 1 235.203 0.166 1 0 BCAFMM C[C@H](O)[C@H](N)C(=O)CCCCCC(=O)[O-] ZINC000034528856 177012878 /nfs/dbraw/zinc/01/28/78/177012878.db2.gz XXWZLCHMFVGCBH-XVKPBYJWSA-N -1 1 217.265 0.299 1 0 BCAFMM N[C@@H](C(=O)[O-])c1cc(O)cc(O)c1Cl ZINC000026579638 181535428 /nfs/dbraw/zinc/53/54/28/181535428.db2.gz DFGDRLKNGUTURO-SSDOTTSWSA-N -1 1 217.608 0.836 1 0 BCAFMM C[C@@H]1CSc2nc3[nH]c(=O)[n-]c3c(=O)n2C1 ZINC000100771722 176356882 /nfs/dbraw/zinc/35/68/82/176356882.db2.gz KBWBOXIKGICOJC-BYPYZUCNSA-N -1 1 238.272 0.931 1 0 BCAFMM C[C@@H]1CSc2nc3[n-]c(=O)[nH]c3c(=O)n2C1 ZINC000100771722 176356884 /nfs/dbraw/zinc/35/68/84/176356884.db2.gz KBWBOXIKGICOJC-BYPYZUCNSA-N -1 1 238.272 0.931 1 0 BCAFMM CC(=O)c1ccc(O)cc1OS(=O)(=O)[O-] ZINC000031706719 560089451 /nfs/dbraw/zinc/08/94/51/560089451.db2.gz COXWPCPYWFBNJH-UHFFFAOYSA-N -1 1 232.213 0.776 1 0 endogenous,in-man BCAFMM CC[C@H](C)C(NC(=O)[C@@H](N)[C@@H](C)O)C(=O)[O-] ZINC000100388250 574418202 /nfs/dbraw/zinc/41/82/02/574418202.db2.gz IRSAEHXOPPXTPF-XVMARJQXSA-N -1 1 232.280 0.142 1 0 endogenous,in-vitro BCAFMM O=c1nc2c(-c3ccc(F)cc3)c[nH]n2c(=O)[n-]1 ZINC000096928224 188147395 /nfs/dbraw/zinc/14/73/95/188147395.db2.gz NTYHBVXUYWRUHS-UHFFFAOYSA-N -1 1 246.201 0.929 1 0 BCAFMM O=C(C[P@@](=O)([O-])O)NCc1ccco1 ZINC000066098369 182006024 /nfs/dbraw/zinc/00/60/24/182006024.db2.gz LZAOYAIUPSNUCS-UHFFFAOYSA-N -1 1 219.133 0.074 1 0 BCAFMM CCOC(=O)c1nc2nc(C)cc(=O)n2[n-]1 ZINC000005857837 170307432 /nfs/dbraw/zinc/30/74/32/170307432.db2.gz YPZDZNUPPBRMCC-UHFFFAOYSA-N -1 1 222.204 0.315 1 0 BCAFMM CC(C)CC(NC(=O)[C@@H](N)[C@@H](C)O)C(=O)[O-] ZINC000100388276 574418218 /nfs/dbraw/zinc/41/82/18/574418218.db2.gz AGRCTOLMFYQEKP-SVRRBLITSA-N -1 1 232.280 0.142 1 0 endogenous,in-vitro BCAFMM CC[C@@H]1Cc2[nH]nc(-c3nnn[n-]3)c2C1 ZINC000038339065 171143818 /nfs/dbraw/zinc/14/38/18/171143818.db2.gz SECXDPVXDUGTCU-YFKPBYRVSA-N -1 1 204.237 0.715 1 0 BCAFMM CC[C@@H]1Cc2[nH]nc(-c3nn[n-]n3)c2C1 ZINC000038339065 171143820 /nfs/dbraw/zinc/14/38/20/171143820.db2.gz SECXDPVXDUGTCU-YFKPBYRVSA-N -1 1 204.237 0.715 1 0 BCAFMM CC[C@H](C)[C@@H](O[P@](=O)([O-])[C@H](C)[NH3+])C(=O)[O-] ZINC000082157637 171381182 /nfs/dbraw/zinc/38/11/82/171381182.db2.gz MTNYFJNODRDXKC-RRKCRQDMSA-N -1 1 239.208 0.992 1 0 BCAFMM C[C@@H]([C@H]1CC[NH2+][C@H](C(=O)[O-])C1)[P@](=O)([O-])O ZINC000028769342 176011848 /nfs/dbraw/zinc/01/18/48/176011848.db2.gz BMNHHHQYTKDVFF-ACZMJKKPSA-N -1 1 237.192 0.005 1 0 BCAFMM C[C@@H]([C@@H]1CC[NH2+][C@H](C(=O)[O-])C1)[P@](=O)([O-])O ZINC000029313698 176012145 /nfs/dbraw/zinc/01/21/45/176012145.db2.gz BMNHHHQYTKDVFF-XVMARJQXSA-N -1 1 237.192 0.005 1 0 BCAFMM CC[C@H](C)C(NC(=O)[C@H](N)[C@H](C)O)C(=O)[O-] ZINC000100388241 574418194 /nfs/dbraw/zinc/41/81/94/574418194.db2.gz IRSAEHXOPPXTPF-LYFYHCNISA-N -1 1 232.280 0.142 1 0 endogenous,in-vitro BCAFMM COc1ccc2c(c1)c(O)c(C(=O)[O-])c(=O)n2C ZINC000040866958 175217999 /nfs/dbraw/zinc/21/79/99/175217999.db2.gz FZWBKRMRGLKBHY-UHFFFAOYSA-N -1 1 249.222 0.951 1 0 BCAFMM C[C@H](O)[C@@H](N)C(=O)CCCCCC(=O)[O-] ZINC000034528858 177006525 /nfs/dbraw/zinc/00/65/25/177006525.db2.gz XXWZLCHMFVGCBH-OIBJUYFYSA-N -1 1 217.265 0.299 1 0 BCAFMM Cc1c([O-])c(=O)n(-c2ccccc2)n1C ZINC000104855515 177056558 /nfs/dbraw/zinc/05/65/58/177056558.db2.gz SPKAAVODBUNOOV-QMMMGPOBSA-N -1 1 204.229 0.838 2 0 BCAFMM CC(C)[C@@H](CCN(O)C=O)[P@](=O)([O-])O ZINC000013644221 167389758 /nfs/dbraw/zinc/38/97/58/167389758.db2.gz DFKLUTJHAPCQBM-SSDOTTSWSA-N -1 1 225.181 0.426 1 0 BCAFMM CC(C)CC(NC(=O)[C@H](N)[C@@H](C)O)C(=O)[O-] ZINC000100388266 574418212 /nfs/dbraw/zinc/41/82/12/574418212.db2.gz AGRCTOLMFYQEKP-HTRCEHHLSA-N -1 1 232.280 0.142 1 0 endogenous,in-vitro BCAFMM CC[C@@H](C)C(NC(=O)[C@@H](N)[C@H](C)O)C(=O)[O-] ZINC000100388256 574418232 /nfs/dbraw/zinc/41/82/32/574418232.db2.gz IRSAEHXOPPXTPF-VQVTYTSYSA-N -1 1 232.280 0.142 1 0 endogenous,in-vitro BCAFMM O=c1[n-]c2nc(=O)n3c(c2[nH]1)SCCC3 ZINC000013756658 183011235 /nfs/dbraw/zinc/01/12/35/183011235.db2.gz CHKXEIAKDOSHCB-UHFFFAOYSA-N -1 1 224.245 0.321 1 0 BCAFMM C[C@H]([C@@H]1CC[NH2+][C@H](C(=O)[O-])C1)[P@](=O)([O-])O ZINC000029313704 177031243 /nfs/dbraw/zinc/03/12/43/177031243.db2.gz BMNHHHQYTKDVFF-QYNIQEEDSA-N -1 1 237.192 0.005 1 0 BCAFMM Cc1nc2ccccc2c(=O)n1-c1nn[n-]n1 ZINC000003160386 180101824 /nfs/dbraw/zinc/10/18/24/180101824.db2.gz NIJNZBARSNFQBN-UHFFFAOYSA-N -1 1 228.215 0.207 1 0 BCAFMM C[C@H]([C@H]1CC[NH2+][C@@H](C(=O)[O-])C1)[P@](=O)([O-])O ZINC000013650387 177032143 /nfs/dbraw/zinc/03/21/43/177032143.db2.gz BMNHHHQYTKDVFF-DSYKOEDSSA-N -1 1 237.192 0.005 1 0 BCAFMM CC[C@@H](C)C(NC(=O)[C@H](N)[C@H](C)O)C(=O)[O-] ZINC000100388237 574418226 /nfs/dbraw/zinc/41/82/26/574418226.db2.gz IRSAEHXOPPXTPF-DSYKOEDSSA-N -1 1 232.280 0.142 1 0 endogenous,in-vitro BCAFMM Cc1cccnc1C1=NC(C(=O)[O-])C(=O)C(=O)N1 ZINC000084704481 179356155 /nfs/dbraw/zinc/35/61/55/179356155.db2.gz JWIHAEWYLOKBGZ-UHFFFAOYSA-N -1 1 247.210 0.544 1 0 BCAFMM Cc1sc(C(=O)[O-])c2[nH]nnc(=O)c12 ZINC000005800398 180557608 /nfs/dbraw/zinc/55/76/08/180557608.db2.gz GBPLKRVQBDWAET-UHFFFAOYSA-N -1 1 211.202 0.386 1 0 BCAFMM COc1ccccc1[C@@H](O)[P@](=O)([O-])O ZINC000013441040 175347073 /nfs/dbraw/zinc/34/70/73/175347073.db2.gz KTPRMXXHCZTHQH-QMMMGPOBSA-N -1 1 218.145 0.864 1 0 BCAFMM C[C@H]([C@H]1CC[NH2+][C@H](C(=O)[O-])C1)[P@](=O)([O-])O ZINC000028769343 177031892 /nfs/dbraw/zinc/03/18/92/177031892.db2.gz BMNHHHQYTKDVFF-VQVTYTSYSA-N -1 1 237.192 0.005 1 0 BCAFMM CC[C@H](C)C(NC(=O)[C@H](N)[C@@H](C)O)C(=O)[O-] ZINC000100388233 574418214 /nfs/dbraw/zinc/41/82/14/574418214.db2.gz IRSAEHXOPPXTPF-RRKCRQDMSA-N -1 1 232.280 0.142 1 0 endogenous,in-vitro BCAFMM CC[C@H](C)C(NC(=O)[C@@H](N)[C@H](C)O)C(=O)[O-] ZINC000100388260 574418190 /nfs/dbraw/zinc/41/81/90/574418190.db2.gz IRSAEHXOPPXTPF-ACZMJKKPSA-N -1 1 232.280 0.142 1 0 endogenous,in-vitro BCAFMM CC(C)CC(NC(=O)[C@H](N)[C@H](C)O)C(=O)[O-] ZINC000100388271 574418206 /nfs/dbraw/zinc/41/82/06/574418206.db2.gz AGRCTOLMFYQEKP-POYBYMJQSA-N -1 1 232.280 0.142 1 0 endogenous,in-vitro BCAFMM