smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Fc1ccccc1Oc1cc(Cl)ccc1Cc1n[n-]c(=S)[nH]1 ZINC000103263253 219278773 /nfs/dbraw/zinc/27/87/73/219278773.db2.gz DDQLLUDTVFNFMN-UHFFFAOYSA-N -1 1 335.791 4.643 1 0 EJAFMM S=c1[n-]nc(-c2cc3c4ccccc4[nH]c3c(-c3ccccc3)n2)[nH]1 ZINC000040847848 213393610 /nfs/dbraw/zinc/39/36/10/213393610.db2.gz YWOZPMPODRHUNQ-UHFFFAOYSA-N -1 1 343.415 4.831 1 0 EJAFMM S=c1[n-]c(-c2cc3c4ccccc4[nH]c3c(-c3ccccc3)n2)n[nH]1 ZINC000040847848 213393615 /nfs/dbraw/zinc/39/36/15/213393615.db2.gz YWOZPMPODRHUNQ-UHFFFAOYSA-N -1 1 343.415 4.831 1 0 EJAFMM CCc1ccc2nc(C[C@@H](CC(=O)[O-])c3ccc(Cl)cc3)[nH]c2c1 ZINC000072142329 216027321 /nfs/dbraw/zinc/02/73/21/216027321.db2.gz KDPHWNKFDVZSPY-AWEZNQCLSA-N -1 1 342.826 4.580 1 0 EJAFMM CCOc1ccc(C=C2SC(=S)[N-]C2=O)cc1OC1CCCC1 ZINC000029126275 202181384 /nfs/dbraw/zinc/18/13/84/202181384.db2.gz HBPYGOFQTUMLGW-GDNBJRDFSA-N -1 1 349.477 4.736 1 0 EJAFMM O=C([O-])C[C@@H](Cc1nc2ccc(Cl)cc2[nH]1)c1cccc(Cl)c1 ZINC000072118411 216012552 /nfs/dbraw/zinc/01/25/52/216012552.db2.gz KBBXDIYOLYSQHE-LLVKDONJSA-N -1 1 349.217 4.671 1 0 EJAFMM CC(C)=CCC[C@@]1(C)C=Cc2c([O-])cc(O)c(C(=O)C(C)C)c2O1 ZINC000095573050 218439210 /nfs/dbraw/zinc/43/92/10/218439210.db2.gz OLYZNXMROGZGDE-FQEVSTJZSA-N -1 1 330.424 4.847 1 0 EJAFMM COc1cc([O-])c(CC=C(C)C)c2c1C(=O)C[C@@H](c1ccccc1)O2 ZINC000095486276 291012499 /nfs/dbraw/zinc/01/24/99/291012499.db2.gz GIJHRPCRRJJXGW-SFHVURJKSA-N -1 1 338.403 4.616 1 0 biogenic,in-vitro EJAFMM CC[C@@H](c1ccccc1)c1c([O-])c2c(oc1=O)CCCCCCC2 ZINC000027406943 202155538 /nfs/dbraw/zinc/15/55/38/202155538.db2.gz UMPZHMBRNGYJAP-INIZCTEOSA-N -1 1 326.436 4.936 1 0 EJAFMM Cc1ccc(OCc2ccccc2)c(C=C2SC(=S)[N-]C2=O)c1 ZINC000028386754 202170344 /nfs/dbraw/zinc/17/03/44/202170344.db2.gz KDYOYTILEFCVGD-YBEGLDIGSA-N -1 1 341.457 4.903 1 0 EJAFMM O=C([O-])c1cc(-c2ccccc2)nc2cc(Nc3ccncc3)ccc21 ZINC000103292391 204073471 /nfs/dbraw/zinc/07/34/71/204073471.db2.gz DGCYLAFWNROFDV-UHFFFAOYSA-N -1 1 341.370 4.739 1 0 EJAFMM CC[C@H](c1cc(=O)[n-]c(SC(C)C)n1)c1cccc2ccccc21 ZINC000013863481 211653327 /nfs/dbraw/zinc/65/33/27/211653327.db2.gz IZKGIUQGNNDGJJ-HNNXBMFYSA-N -1 1 338.476 4.966 1 0 EJAFMM COc1ccc(Cl)cc1C(=O)Nc1cc(Cl)c(Cl)cc1[O-] ZINC000084671766 217631057 /nfs/dbraw/zinc/63/10/57/217631057.db2.gz BLGWBZUDKCORBW-UHFFFAOYSA-N -1 1 346.597 4.613 1 0 EJAFMM CCCSc1nc([C@H](C)c2c(F)cccc2Cl)c(C)c(=O)[n-]1 ZINC000169352196 206553591 /nfs/dbraw/zinc/55/35/91/206553591.db2.gz NFFJWMAQPHHJCZ-SECBINFHSA-N -1 1 340.851 4.525 1 0 EJAFMM [O-]c1cc(-c2nc(-c3cccnc3)[nH]c2-c2ccncc2)ccc1Cl ZINC000028563509 202173135 /nfs/dbraw/zinc/17/31/35/202173135.db2.gz AMZKSFNYIWXGDY-UHFFFAOYSA-N -1 1 348.793 4.560 1 0 EJAFMM [O-]c1cc(-c2[nH]c(-c3cccnc3)nc2-c2ccncc2)ccc1Cl ZINC000028563509 202173139 /nfs/dbraw/zinc/17/31/39/202173139.db2.gz AMZKSFNYIWXGDY-UHFFFAOYSA-N -1 1 348.793 4.560 1 0 EJAFMM O=[P@]([O-])(O)[C@@H](Cc1ccc(Cl)cc1)c1cccc2ccccc21 ZINC000029475506 202187964 /nfs/dbraw/zinc/18/79/64/202187964.db2.gz MFRGSBVJDFOSTN-SFHVURJKSA-N -1 1 346.750 4.955 1 0 EJAFMM CCc1ccc2nc(C[C@H](CC(=O)[O-])c3ccc(Cl)cc3)[nH]c2c1 ZINC000072142330 203167696 /nfs/dbraw/zinc/16/76/96/203167696.db2.gz KDPHWNKFDVZSPY-CQSZACIVSA-N -1 1 342.826 4.580 1 0 EJAFMM COc1ccc(Oc2cccc(C=C3SC(=S)[N-]C3=O)c2)cc1 ZINC000028703293 202175009 /nfs/dbraw/zinc/17/50/09/202175009.db2.gz LJAOAHDPVQMLFB-XNTDXEJSSA-N -1 1 343.429 4.817 1 0 EJAFMM O=c1oc2c(c([O-])c1[C@@H](c1ccccc1)C1CC1)CCCCCCC2 ZINC000100805447 219107350 /nfs/dbraw/zinc/10/73/50/219107350.db2.gz WMCUHWFIGJEXHZ-IBGZPJMESA-N -1 1 338.447 4.936 1 0 EJAFMM O=c1oc2c(c([O-])c1[C@H](c1ccccc1)C1CC1)CCCCCCC2 ZINC000100805444 219107302 /nfs/dbraw/zinc/10/73/02/219107302.db2.gz WMCUHWFIGJEXHZ-LJQANCHMSA-N -1 1 338.447 4.936 1 0 EJAFMM O=c1[nH][n-]c2c1[C@@H](c1ccc(Cl)cc1)CC(c1ccc(F)cc1)=C2 ZINC000096929740 218901069 /nfs/dbraw/zinc/90/10/69/218901069.db2.gz CFGIBJNHUMRQLF-MRXNPFEDSA-N -1 1 340.785 4.984 1 0 EJAFMM CC(C)(C)c1nc(-c2ccc(Cl)c([O-])c2)c(-c2ccncc2)[nH]1 ZINC000028563769 581091817 /nfs/dbraw/zinc/09/18/17/581091817.db2.gz GVBAIQGUTPWWPT-UHFFFAOYSA-N -1 1 327.815 4.795 1 0 EJAFMM CC(C)(C)c1nc(-c2ccncc2)c(-c2ccc(Cl)c([O-])c2)[nH]1 ZINC000028563769 581091818 /nfs/dbraw/zinc/09/18/18/581091818.db2.gz GVBAIQGUTPWWPT-UHFFFAOYSA-N -1 1 327.815 4.795 1 0 EJAFMM COc1ccc([C@@H]2CC(=O)c3ccc([O-])cc3O2)cc1CC=C(C)C ZINC000028653739 202173542 /nfs/dbraw/zinc/17/35/42/202173542.db2.gz FPCMTBOAYZALFY-FQEVSTJZSA-N -1 1 338.403 4.616 1 0 EJAFMM O=C(c1ccc([O-])cc1)c1nc2ccccc2cc1-c1ccc(O)cc1 ZINC000169312347 226240135 /nfs/dbraw/zinc/24/01/35/226240135.db2.gz MZLATXVIPPBUMD-UHFFFAOYSA-N -1 1 341.366 4.544 1 0 EJAFMM COc1cc(/C(F)=C/c2cc3occc3c([O-])c2)cc(OC)c1OC ZINC000040875094 213396206 /nfs/dbraw/zinc/39/62/06/213396206.db2.gz QYVMLNBWOIWQDQ-NSIKDUERSA-N -1 1 344.338 4.632 1 0 EJAFMM Cc1ccc([O-])c(C(=O)c2ccc3onc(-c4ccccc4)c3c2)c1 ZINC000040395135 213297398 /nfs/dbraw/zinc/29/73/98/213297398.db2.gz QACGBWILVCLGAX-UHFFFAOYSA-N -1 1 329.355 4.740 1 0 EJAFMM O=C([O-])C[C@@H](Cc1nc2ccc(Cl)cc2[nH]1)c1ccc(Cl)cc1 ZINC000072118567 203163462 /nfs/dbraw/zinc/16/34/62/203163462.db2.gz MOXSMEYUODNXTB-LLVKDONJSA-N -1 1 349.217 4.671 1 0 EJAFMM O=C([O-])C[C@H](Cc1nc2ccc(Cl)cc2[nH]1)c1ccc(Cl)cc1 ZINC000072118566 203163607 /nfs/dbraw/zinc/16/36/07/203163607.db2.gz MOXSMEYUODNXTB-NSHDSACASA-N -1 1 349.217 4.671 1 0 in-vitro EJAFMM O=C([O-])C[C@H](Cc1nc2ccc(Cl)cc2[nH]1)c1cccc(Cl)c1 ZINC000072118410 203163996 /nfs/dbraw/zinc/16/39/96/203163996.db2.gz KBBXDIYOLYSQHE-NSHDSACASA-N -1 1 349.217 4.671 1 0 EJAFMM Cc1cc(C)cc(-c2cc([O-])c(SCc3ccccc3)c(=O)o2)c1 ZINC000006521945 210645541 /nfs/dbraw/zinc/64/55/41/210645541.db2.gz WTBSHZPSBBMFFV-UHFFFAOYSA-N -1 1 338.428 4.922 1 0 EJAFMM