smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+][C@@H]1C(c2ccccc2)=CC(c2ccccc2)=NN1CCCC(=O)[O-] ZINC000026497469 202144476 /nfs/dbraw/zinc/14/44/76/202144476.db2.gz HDILSFGWTFHHTK-FQEVSTJZSA-N 0 2 335.407 2.940 1 0 EFAFLN O=C(O)c1cn(C2CC2)c2c(F)c(N3CCCC3)c(F)cc2c1=O ZINC000027526035 202155727 /nfs/dbraw/zinc/15/57/27/202155727.db2.gz ZGCGXRVILGQCMA-UHFFFAOYSA-N 0 2 334.322 2.913 1 0 EFAFLN CN(CC1=Nc2c(cc([NH3+])[nH]c2=S)NC1)c1ccc(C(=O)[O-])cc1 ZINC000028014836 202164768 /nfs/dbraw/zinc/16/47/68/202164768.db2.gz SYSVIPZJVFVWNA-UHFFFAOYSA-N 0 2 343.412 2.659 1 0 EFAFLN O=C(O)c1cn(Cc2ccc3n[nH]cc3c2)c2cccc(F)c2c1=O ZINC000071331718 203092566 /nfs/dbraw/zinc/09/25/66/203092566.db2.gz MXXTZXZLRZOUKF-UHFFFAOYSA-N 0 2 337.310 2.763 1 0 EFAFLN COc1cc(-c2coc3cc4c(c(=O)c-3c2O)OCO4)ccc1O ZINC000014646047 560223807 /nfs/dbraw/zinc/22/38/07/560223807.db2.gz XSPWJJMLMZGHNF-UHFFFAOYSA-N 0 2 328.276 2.609 1 0 biogenic,in-vitro EFAFLN COc1ccc(-c2c(=O)c3ccc(O)cc3oc2CO)cc1OC ZINC000066074212 215006828 /nfs/dbraw/zinc/00/68/28/215006828.db2.gz KPHAGVUANWQDKZ-UHFFFAOYSA-N 0 2 328.320 2.675 1 0 EFAFLN Cc1c(-n2cc[nH+]c2)c(F)cn2c(=O)c(C(=O)[O-])cc(C3CC3)c12 ZINC000013604374 211590420 /nfs/dbraw/zinc/59/04/20/211590420.db2.gz NBRCSCSWSDBDCK-UHFFFAOYSA-N 0 2 327.315 2.508 1 0 EFAFLN COc1c(=O)cc2oc(-c3ccccc3O)c(OC)c(O)c-2c1O ZINC000014644232 560223642 /nfs/dbraw/zinc/22/36/42/560223642.db2.gz NLDPWJSLFBTCRQ-UHFFFAOYSA-N 0 2 330.292 2.594 1 0 biogenic,in-vitro EFAFLN COc1c(O)cc2oc3c(c(=O)c2c1OC)OCc1cccc(O)c1-3 ZINC000014725555 560225129 /nfs/dbraw/zinc/22/51/29/560225129.db2.gz HGMYEZICBOKCLR-UHFFFAOYSA-N 0 2 342.303 2.781 1 0 biogenic,in-vitro EFAFLN COC[C@H]1NC(=O)C(C(=O)Nc2ccc(C3CCCCC3)cc2)=C1O ZINC000101142363 219117935 /nfs/dbraw/zinc/11/79/35/219117935.db2.gz JNKBQYFUROHZEQ-OAHLLOKOSA-N 0 2 344.411 2.630 1 0 EFAFLN COc1ccc(-c2c(=O)c3ccc(O)cc3oc2CO)c(OC)c1 ZINC000066066264 215005404 /nfs/dbraw/zinc/00/54/04/215005404.db2.gz ZTPMVDPMJDUSTR-UHFFFAOYSA-N 0 2 328.320 2.675 1 0 EFAFLN [NH3+][C@H]1C(c2ccccc2)=CC(c2ccccc2)=NN1CCCC(=O)[O-] ZINC000026497465 212521724 /nfs/dbraw/zinc/52/17/24/212521724.db2.gz HDILSFGWTFHHTK-HXUWFJFHSA-N 0 2 335.407 2.940 1 0 EFAFLN CC(=O)C(C[C@@H]1C(=O)C2CCN1CC2)=C(O)c1ccc(Cl)cc1 ZINC000026377587 202142641 /nfs/dbraw/zinc/14/26/41/202142641.db2.gz QCUNQXCCGMOVSN-JKSUJKDBSA-N 0 2 333.815 2.781 1 0 EFAFLN O=c1cnn(-c2ccc(Cc3ccc(Cl)cc3)c(Cl)c2)c(=O)[nH]1 ZINC000029558966 202189267 /nfs/dbraw/zinc/18/92/67/202189267.db2.gz YHHAXGIUYARGGZ-UHFFFAOYSA-N 0 2 348.189 2.818 1 0 EFAFLN C[C@@H]1Cn2cc(C(=O)[O-])c(=O)c3cc(F)c(-n4cc[nH+]c4)c(c32)S1 ZINC000003801944 201580696 /nfs/dbraw/zinc/58/06/96/201580696.db2.gz GSAQAGCMLGQFCW-MRVPVSSYSA-N 0 2 345.355 2.519 1 0 EFAFLN CCCCCNC(=O)C1C(=O)Nc2ccccc2C(=O)N1C(C)(C)C ZINC000095603418 203767029 /nfs/dbraw/zinc/76/70/29/203767029.db2.gz VURWULGBBTXKHJ-HNNXBMFYSA-N 0 2 345.443 2.554 3 0 EFAFLN COc1cc(-c2oc3cc(O)ccc3c(=O)c2O)cc(OC)c1O ZINC000014644461 560223670 /nfs/dbraw/zinc/22/36/70/560223670.db2.gz HORABUFWIBXDQQ-UHFFFAOYSA-N 0 2 330.292 2.594 1 0 biogenic,in-vitro EFAFLN COc1cc(-c2coc3cc(O)cc(=O)c-3c2O)c(OC)cc1O ZINC000014645898 560223783 /nfs/dbraw/zinc/22/37/83/560223783.db2.gz GQGAUUMVOCWEFW-UHFFFAOYSA-N 0 2 330.292 2.594 1 0 biogenic,in-vitro EFAFLN COc1cc(-c2coc3cc(O)cc(O)c3c2=O)c(OC)cc1O ZINC000014645898 560223784 /nfs/dbraw/zinc/22/37/84/560223784.db2.gz GQGAUUMVOCWEFW-UHFFFAOYSA-N 0 2 330.292 2.594 1 0 biogenic,in-vitro EFAFLN O=C([O-])c1ccc(-c2[nH+]ccn2Cc2nc3ccccc3c(=O)[nH]2)cc1 ZINC000067909817 215248896 /nfs/dbraw/zinc/24/88/96/215248896.db2.gz WQZNJBPMMINWNV-UHFFFAOYSA-N 0 2 346.346 2.533 1 0 EFAFLN Cc1nnc(SCC(=O)O[C@H]2C[C@@H](C)CC[C@H]2C(C)C)[nH]c1=O ZINC000018227531 211990840 /nfs/dbraw/zinc/99/08/40/211990840.db2.gz WRFZJVDMSKNDAC-DRZSPHRISA-N 0 2 339.461 2.982 1 0 EFAFLN O=C(NC1C2CC3CC(C2)CC1C3)C(O)(C(F)(F)F)C(F)(F)F ZINC000013804031 211641961 /nfs/dbraw/zinc/64/19/61/211641961.db2.gz INPHRVDLPSABMH-UHFFFAOYSA-N 0 2 345.283 2.783 1 0 EFAFLN COc1c(O)c(OC)c2oc(-c3ccc(O)cc3)cc(=O)c2c1OC ZINC000095099453 560062338 /nfs/dbraw/zinc/06/23/38/560062338.db2.gz NHZSAXLFDHXJQP-UHFFFAOYSA-N 0 2 344.319 2.897 1 0 biogenic,in-vitro EFAFLN COc1ccc2c(O)c(C(=O)N(C)c3ccccc3)c(=O)n(C)c2c1 ZINC000100817249 219107815 /nfs/dbraw/zinc/10/78/15/219107815.db2.gz MTZBMBBWNXCZHE-UHFFFAOYSA-N 0 2 338.363 2.529 1 0 EFAFLN C[C@@H]1Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCCC4)c(c32)S1 ZINC000003801937 210075662 /nfs/dbraw/zinc/07/56/62/210075662.db2.gz XSJNVTKFEHDPLF-SECBINFHSA-N 0 2 348.399 2.933 1 0 EFAFLN COc1cc(OC)c(-c2coc3cc(O)cc(=O)c-3c2O)cc1O ZINC000095099088 218280917 /nfs/dbraw/zinc/28/09/17/218280917.db2.gz RFZUQQJZFOHGNF-UHFFFAOYSA-N 0 2 330.292 2.594 1 0 biogenic,in-vitro EFAFLN COc1cc(OC)c(-c2coc3cc(O)cc(O)c3c2=O)cc1O ZINC000095099088 218280919 /nfs/dbraw/zinc/28/09/19/218280919.db2.gz RFZUQQJZFOHGNF-UHFFFAOYSA-N 0 2 330.292 2.594 1 0 biogenic,in-vitro EFAFLN COC(=O)C1=C(O)c2c(C)c(C(=O)O[C@H]3CCC[C@H]3C)[nH]c2C[C@@H]1C ZINC000004839807 210294659 /nfs/dbraw/zinc/29/46/59/210294659.db2.gz PZUFJJVCCIFCJD-OAACRXHESA-N 0 2 347.411 2.833 1 0 EFAFLN COc1cc(=O)c2c(O)c(O)c(-c3ccc(OC)c(OC)c3)oc-2c1 ZINC000012153750 211309515 /nfs/dbraw/zinc/30/95/15/211309515.db2.gz OEEUHNAUMMATJT-UHFFFAOYSA-N 0 2 344.319 2.897 1 0 biogenic,in-vitro EFAFLN COC(=O)C1=C(O)c2c(C)c(C(=O)O[C@H]3CCC[C@@H]3C)[nH]c2C[C@@H]1C ZINC000169294138 533372444 /nfs/dbraw/zinc/37/24/44/533372444.db2.gz PZUFJJVCCIFCJD-TXFQPVFDSA-N 0 2 347.411 2.833 1 0 EFAFLN COc1cc(=O)c2c(O)c(O)c(-c3cccc(O)c3OC)oc-2c1 ZINC000014644144 560223594 /nfs/dbraw/zinc/22/35/94/560223594.db2.gz NFQZMQAILPAEBD-UHFFFAOYSA-N 0 2 330.292 2.594 1 0 biogenic,in-vitro EFAFLN COc1cc(-c2coc3cc(O)cc(=O)c-3c2O)cc(OC)c1O ZINC000014645963 560223809 /nfs/dbraw/zinc/22/38/09/560223809.db2.gz IDDMFNIRSJVBHE-UHFFFAOYSA-N 0 2 330.292 2.594 1 0 biogenic,in-vitro EFAFLN COc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(OC)c1O ZINC000014645963 560223810 /nfs/dbraw/zinc/22/38/10/560223810.db2.gz IDDMFNIRSJVBHE-UHFFFAOYSA-N 0 2 330.292 2.594 1 0 biogenic,in-vitro EFAFLN COc1cccc2c3c(c(=O)n(COC(C)=O)c12)C=CC(C)(C)O3 ZINC000015216876 560229405 /nfs/dbraw/zinc/22/94/05/560229405.db2.gz WDZBPZQGNZNXOD-UHFFFAOYSA-N 0 2 329.352 2.715 1 0 biogenic,in-vitro EFAFLN COc1ccc(C(=O)C2=C(O)c3cc(OC)c(OC)cc3C2)cc1 ZINC000101323936 219122332 /nfs/dbraw/zinc/12/23/32/219122332.db2.gz UXPCDTWZCIGRAJ-HNNXBMFYSA-N 0 2 326.348 2.950 1 0 EFAFLN Cc1cnc(NS(=O)(=O)c2cccc3c2cccc3N(C)C)cn1 ZINC000013761365 211633443 /nfs/dbraw/zinc/63/34/43/211633443.db2.gz KMWSOKYMPGSVHO-UHFFFAOYSA-N 0 2 342.424 2.805 1 0 EFAFLN COc1ccc(C(=O)C2=C(O)c3cc(OC)c(OC)cc3C2)cc1 ZINC000101323944 219122573 /nfs/dbraw/zinc/12/25/73/219122573.db2.gz UXPCDTWZCIGRAJ-OAHLLOKOSA-N 0 2 326.348 2.950 1 0 EFAFLN O=C(O)c1cn(CCO)c2ccc(Sc3ccccc3)cc2c1=O ZINC000040862582 213394320 /nfs/dbraw/zinc/39/43/20/213394320.db2.gz DUESKTCVAFTLPB-UHFFFAOYSA-N 0 2 341.388 2.843 1 0 EFAFLN O=c1[nH]c(-c2ccc(NS(=O)(=O)c3cccs3)cc2)cs1 ZINC000095602923 218445403 /nfs/dbraw/zinc/44/54/03/218445403.db2.gz XGFJBXDMMCEDJU-UHFFFAOYSA-N 0 2 338.435 2.966 1 0 EFAFLN CC(C)Nc1c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F ZINC000072126922 216017918 /nfs/dbraw/zinc/01/79/18/216017918.db2.gz GFJIRHFEHJWWSL-UHFFFAOYSA-N 0 2 337.326 2.715 1 0 EFAFLN COC(=O)C1=C(O)c2c(C)c(C(=O)O[C@H]3CCC[C@@H]3C)[nH]c2C[C@@H]1C ZINC000004839804 471476447 /nfs/dbraw/zinc/47/64/47/471476447.db2.gz PZUFJJVCCIFCJD-NUZBWSBOSA-N 0 2 347.411 2.833 1 0 EFAFLN COC(=O)C1=C(O)c2c(C)c(C(=O)O[C@@H]3CCC[C@@H]3C)[nH]c2C[C@@H]1C ZINC000013152786 471819377 /nfs/dbraw/zinc/81/93/77/471819377.db2.gz PZUFJJVCCIFCJD-DUBDDPSESA-N 0 2 347.411 2.833 1 0 EFAFLN COc1ccc(Cc2coc3c(C)c(O)c(C=O)c(=O)c-3c2O)cc1 ZINC000013310197 560214124 /nfs/dbraw/zinc/21/41/24/560214124.db2.gz MPUAHKMJGSMMIL-UHFFFAOYSA-N 0 2 340.331 2.925 1 0 biogenic,in-vitro EFAFLN O=c1nc(CN2CCOCC2)[nH]c2c3cc(Cl)ccc3sc21 ZINC000045314873 213724446 /nfs/dbraw/zinc/72/44/46/213724446.db2.gz AZJVHIQQEYWSIU-UHFFFAOYSA-N 0 2 335.816 2.623 1 0 EFAFLN CC(=O)C(C[C@H]1C(=O)C2CCN1CC2)=C(O)c1ccc(Cl)cc1 ZINC000026377584 212517162 /nfs/dbraw/zinc/51/71/62/212517162.db2.gz QCUNQXCCGMOVSN-HOTGVXAUSA-N 0 2 333.815 2.781 1 0 EFAFLN O=S(=O)(Nc1ccncc1Nc1ccc(O)cc1)C(F)(F)F ZINC000103266632 219278618 /nfs/dbraw/zinc/27/86/18/219278618.db2.gz QZJHEVFNGANCOQ-UHFFFAOYSA-N 0 2 333.291 2.792 1 0 EFAFLN COc1cc2c(cc1OC)-c1c(=O)c3c(O)cc(O)cc3oc1CO2 ZINC000006735969 560206338 /nfs/dbraw/zinc/20/63/38/560206338.db2.gz OYRKSWWBFPVHGY-UHFFFAOYSA-N 0 2 342.303 2.781 3 0 in-vitro EFAFLN O=S(=O)(Nc1ccnn1-c1ccccn1)c1ccc(Cl)cc1 ZINC000146127297 1249678153 /nfs/dbraw/zinc/67/81/53/1249678153.db2.gz JRZHXPWLIFIBOK-UHFFFAOYSA-N 0 2 334.788 2.722 1 0 EFAFLN O=c1cc(-c2nn[nH]n2)oc2c3ccccc3n(-c3ccccc3)c21 ZINC000100770574 219105791 /nfs/dbraw/zinc/10/57/91/219105791.db2.gz GVQWDVAARZRQCS-UHFFFAOYSA-N 0 2 329.319 2.917 1 0 EFAFLN O=c1cc(CS(=O)(=O)c2nc3ccccc3[nH]2)c2ccccc2o1 ZINC000084668863 217629332 /nfs/dbraw/zinc/62/93/32/217629332.db2.gz RQZUGXMUXAMIFQ-UHFFFAOYSA-N 0 2 340.360 2.643 1 0 EFAFLN O=C(NCc1ccc(F)cc1)c1c(O)c(=O)[nH]c2ccc(Cl)cc21 ZINC000084668427 217629919 /nfs/dbraw/zinc/62/99/19/217629919.db2.gz BDPUBWFUIFRYDN-UHFFFAOYSA-N 0 2 346.745 2.956 1 0 EFAFLN