smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=Cc1cc(O)c(O)c(Br)c1 ZINC000001871905 387462357 /nfs/dbraw/zinc/46/23/57/387462357.db2.gz GVSGSHGXUXLQNS-UHFFFAOYSA-N 0 2 217.018 1.673 50 10 BDCALN O=C1CC(=O)c2cc3c(cc21)C(=O)CC3=O ZINC000100660793 187301334 /nfs/dbraw/zinc/30/13/34/187301334.db2.gz IIQAKBNZSYJRLU-UHFFFAOYSA-N 0 2 214.176 1.225 50 10 BDCALN CC[N@H+](CCC(=O)[O-])c1ccc(OC)cc1 ZINC000014001758 384381726 /nfs/dbraw/zinc/38/17/26/384381726.db2.gz IPGKFTVKMPZDMY-UHFFFAOYSA-N 0 2 223.272 1.996 50 10 BDCALN CC[N@@H+](CCC(=O)[O-])c1ccc(OC)cc1 ZINC000014001758 384381732 /nfs/dbraw/zinc/38/17/32/384381732.db2.gz IPGKFTVKMPZDMY-UHFFFAOYSA-N 0 2 223.272 1.996 50 10 BDCALN CCOC(=O)c1[nH]cnc1N=NN(C)C ZINC000017379366 170307807 /nfs/dbraw/zinc/30/78/07/170307807.db2.gz MXJFBGXKWACYNQ-VAWYXSNFSA-N 0 2 211.225 1.147 50 10 BDCALN Cc1ccc(N2C(=O)NC(=O)C(=CO)C2=O)cc1 ZINC000103790601 410912978 /nfs/dbraw/zinc/91/29/78/410912978.db2.gz VBUAXIYMPKKMIQ-RMKNXTFCSA-N 0 2 246.222 1.020 50 10 BDCALN [NH3+][C@H]1CCC[N@H+](Cc2ccccc2O)C1 ZINC000038539476 348711927 /nfs/dbraw/zinc/71/19/27/348711927.db2.gz JXYXDWHJIBGHSV-NSHDSACASA-N 0 2 206.289 1.315 50 10 BDCALN Nc1[nH][nH]c(=O)c1N=Nc1ccccc1F ZINC000252628620 364374841 /nfs/dbraw/zinc/37/48/41/364374841.db2.gz SUKROSFHSYJIFW-UHFFFAOYSA-N 0 2 221.195 1.840 50 10 BDCALN O=c1cc(O)n(-c2cccc(Cl)c2)[nH]1 ZINC000000438161 188099297 /nfs/dbraw/zinc/09/92/97/188099297.db2.gz APADQNGCMHCBLF-UHFFFAOYSA-N 0 2 210.620 1.108 50 10 BDCALN CCOC(=O)c1ccc(O)c(O)c1[N+](=O)[O-] ZINC000203744376 369480092 /nfs/dbraw/zinc/48/00/92/369480092.db2.gz CKFZYMBKOJRVIQ-UHFFFAOYSA-N 0 2 227.172 1.183 50 10 BDCALN [NH3+]c1ccc([N-]S(=O)(=O)C(F)(F)F)cc1 ZINC000036283920 343314182 /nfs/dbraw/zinc/31/41/82/343314182.db2.gz UJKATHBULMRPFK-UHFFFAOYSA-N 0 2 240.206 1.530 50 10 BDCALN O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCOCC2)c1 ZINC000004987106 342755728 /nfs/dbraw/zinc/75/57/28/342755728.db2.gz FHQJAMUJPVTFPX-UHFFFAOYSA-N 0 2 238.243 1.133 50 10 BDCALN O=c1cc(O)n(-c2cccc(C(F)(F)F)c2)[nH]1 ZINC000004178844 188101886 /nfs/dbraw/zinc/10/18/86/188101886.db2.gz HQNAPLDGAXGKBS-UHFFFAOYSA-N 0 2 244.172 1.473 50 10 BDCALN O=Cc1ccc([O-])c(C[NH+]2CCOCC2)c1 ZINC000019913879 384560462 /nfs/dbraw/zinc/56/04/62/384560462.db2.gz MGYKKHCIAHJEHG-UHFFFAOYSA-N 0 2 221.256 1.037 50 10 BDCALN Cc1cccc(N2C(=O)NC(=O)C(=CO)C2=O)c1 ZINC000103555079 384779512 /nfs/dbraw/zinc/77/95/12/384779512.db2.gz HJVDHYZVXZTFBX-TWGQIWQCSA-N 0 2 246.222 1.020 50 10 BDCALN CC[C@H]1C(=O)C(O)=C(c2ccccc2)C1=O ZINC000214074437 385802840 /nfs/dbraw/zinc/80/28/40/385802840.db2.gz FHYCHIZDPDPUCA-NXEZZACHSA-N 0 2 216.236 1.517 50 10 BDCALN COc1ccc([N@H+](C)CCC(=O)[O-])cc1 ZINC000014001751 175136623 /nfs/dbraw/zinc/13/66/23/175136623.db2.gz OOGRVMLHHRFSLJ-UHFFFAOYSA-N 0 2 209.245 1.606 50 10 BDCALN COc1ccc([N@@H+](C)CCC(=O)[O-])cc1 ZINC000014001751 175136624 /nfs/dbraw/zinc/13/66/24/175136624.db2.gz OOGRVMLHHRFSLJ-UHFFFAOYSA-N 0 2 209.245 1.606 50 10 BDCALN CC[C@@H]1C(=O)C(O)=C(c2ccccc2)C1=O ZINC000214074386 349597825 /nfs/dbraw/zinc/59/78/25/349597825.db2.gz FHYCHIZDPDPUCA-UWVGGRQHSA-N 0 2 216.236 1.517 50 10 BDCALN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNO ZINC000005342539 168133924 /nfs/dbraw/zinc/13/39/24/168133924.db2.gz YEEDBNJRBKCICM-GHXNOFRVSA-N 0 2 245.282 1.889 50 10 BDCALN CNC=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000100273289 398333940 /nfs/dbraw/zinc/33/39/40/398333940.db2.gz LOEULDVYBWRIOY-VQHVLOKHSA-N 0 2 245.238 1.213 50 10 BDCALN O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21 ZINC000003860201 384031966 /nfs/dbraw/zinc/03/19/66/384031966.db2.gz APAJFZPFBHMFQR-UHFFFAOYSA-N 0 2 240.214 1.873 50 10 biogenic,in-vitro BDCALN COC(=O)c1sc2ncccc2c1O ZINC000000081073 342673281 /nfs/dbraw/zinc/67/32/81/342673281.db2.gz VNGMVGWUWHNBBW-UHFFFAOYSA-N 0 2 209.226 1.789 50 10 BDCALN COC(=O)c1sc([N+](=O)[O-])cc1O ZINC000008672874 173923430 /nfs/dbraw/zinc/92/34/30/173923430.db2.gz CJHDSFKNSOHWCK-UHFFFAOYSA-N 0 2 203.175 1.149 50 10 BDCALN CCOC(=O)NC(=O)c1ccsc1N ZINC000100969121 170241059 /nfs/dbraw/zinc/24/10/59/170241059.db2.gz MTQFKEBUNBNDNU-UHFFFAOYSA-N 0 2 214.246 1.217 50 10 BDCALN CC[C@H]1C(=O)C(O)=C(c2ccccc2)C1=O ZINC000214074331 385801940 /nfs/dbraw/zinc/80/19/40/385801940.db2.gz FHYCHIZDPDPUCA-ZJUUUORDSA-N 0 2 216.236 1.517 50 10 BDCALN Nc1[nH][nH]c(=O)c1N=Nc1ccc2c(c1)OCO2 ZINC000252608181 527422183 /nfs/dbraw/zinc/42/21/83/527422183.db2.gz HIABFNYQXWBULB-UHFFFAOYSA-N 0 2 247.214 1.429 50 10 BDCALN CC[C@@H]1C(=O)C(O)=C(c2ccccc2)C1=O ZINC000214074498 349597514 /nfs/dbraw/zinc/59/75/14/349597514.db2.gz FHYCHIZDPDPUCA-VHSXEESVSA-N 0 2 216.236 1.517 50 10 BDCALN Cc1ccc(N2C(=O)NC(=O)C(=CO)C2=O)cc1 ZINC000100944463 384659834 /nfs/dbraw/zinc/65/98/34/384659834.db2.gz VBUAXIYMPKKMIQ-TWGQIWQCSA-N 0 2 246.222 1.020 50 10 BDCALN Nc1ccc(Nc2ccc(O)c(C(=O)[O-])c2)[nH+]c1 ZINC000019951272 371208972 /nfs/dbraw/zinc/20/89/72/371208972.db2.gz NBSFOCDIXCUDAR-UHFFFAOYSA-N 0 2 245.238 1.811 50 10 BDCALN CC1=NN(c2ccccc2)C(=O)C1=CNO ZINC000018246002 168135320 /nfs/dbraw/zinc/13/53/20/168135320.db2.gz OBKFQPBXEBTYBI-YFHOEESVSA-N 0 2 217.228 1.272 50 10 BDCALN Cc1ccc(-n2[nH]c(=O)cc2O)cc1Cl ZINC000000259795 342681547 /nfs/dbraw/zinc/68/15/47/342681547.db2.gz NJFLCPJNPSIUCM-UHFFFAOYSA-N 0 2 224.647 1.416 50 10 BDCALN CC(C)(C)C1CCC2(CC1)N=NC(S)NN2 ZINC000000303045 342682763 /nfs/dbraw/zinc/68/27/63/342682763.db2.gz VOONHXSNUIDTGL-UHFFFAOYSA-N 0 2 242.392 1.406 50 10 BDCALN COC(=O)c1sc(OC)c(Cl)c1O ZINC000039630818 343391119 /nfs/dbraw/zinc/39/11/19/343391119.db2.gz OHCXCLUOINPJMH-UHFFFAOYSA-N 0 2 222.649 1.902 50 10 BDCALN [NH3+][C@@H]1CCC[N@H+](Cc2ccccc2O)C1 ZINC000038539472 348711780 /nfs/dbraw/zinc/71/17/80/348711780.db2.gz JXYXDWHJIBGHSV-LLVKDONJSA-N 0 2 206.289 1.315 50 10 BDCALN Cc1cccc(N2C(=O)NC(=O)C(=CO)C2=O)c1 ZINC000103790239 410914425 /nfs/dbraw/zinc/91/44/25/410914425.db2.gz HJVDHYZVXZTFBX-RMKNXTFCSA-N 0 2 246.222 1.020 50 10 BDCALN COc1ccc([NH+]2CCCC2)cc1C(=O)[O-] ZINC000014000360 175139533 /nfs/dbraw/zinc/13/95/33/175139533.db2.gz SIMPBTMBPFDLGQ-UHFFFAOYSA-N 0 2 221.256 1.994 50 10 BDCALN