smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(-c2ccccc2)co1 ZINC000028525629 202172567 /nfs/dbraw/zinc/17/25/67/202172567.db2.gz JTLATYLNDGVHFD-UHFFFAOYSA-N 0 2 348.811 4.104 1 0 EIAFLN CCCCc1c(O)c2cccnc2n(-c2cccc(Cl)c2C)c1=O ZINC000100818287 219107971 /nfs/dbraw/zinc/10/79/71/219107971.db2.gz DKAUYZSOTAJAMK-UHFFFAOYSA-N 0 2 342.826 4.396 1 0 EIAFLN CC(C)CCNc1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000027978410 202162682 /nfs/dbraw/zinc/16/26/82/202162682.db2.gz QLHUWGJZHKNWKG-UHFFFAOYSA-N 0 2 339.391 4.329 1 0 EIAFLN O=C(O)c1cn(Cc2ccc3ccccc3c2)c2cccc(F)c2c1=O ZINC000068247072 202959580 /nfs/dbraw/zinc/95/95/80/202959580.db2.gz GAANBNFCVDWWGH-UHFFFAOYSA-N 0 2 347.345 4.040 1 0 EIAFLN CCCCc1c(O)c2cccnc2n(-c2ccccc2SC)c1=O ZINC000102187343 204034493 /nfs/dbraw/zinc/03/44/93/204034493.db2.gz VLTZQJJFLISSRB-UHFFFAOYSA-N 0 2 340.448 4.156 1 0 EIAFLN CC1(C)C=Cc2cc(-c3coc4cc(O)ccc4c3=O)cc(O)c2O1 ZINC000014658663 291005892 /nfs/dbraw/zinc/00/58/92/291005892.db2.gz XOMNYGJNLZNDOL-UHFFFAOYSA-N 0 2 336.343 4.055 1 0 biogenic,in-vitro EIAFLN Oc1c(Cl)cc(Cn2c3cccnc3nc2C2CC2)cc1Cl ZINC000026272061 202141434 /nfs/dbraw/zinc/14/14/34/202141434.db2.gz ZKDHHVQDODRVIJ-UHFFFAOYSA-N 0 2 334.206 4.369 1 0 EIAFLN CC(C)[C@]1(c2ccc(-c3ccc4ccccc4c3)nc2)OC(=O)NC1=O ZINC000071405052 203093401 /nfs/dbraw/zinc/09/34/01/203093401.db2.gz HVAVJPXFXQIGPR-OAQYLSRUSA-N 0 2 346.386 4.020 1 0 EIAFLN Cc1ccc([C@H]2C[C@@H](c3ccc(C(C)C)cc3)n3nc(N)nc3N2)cc1 ZINC000002472367 201533038 /nfs/dbraw/zinc/53/30/38/201533038.db2.gz BDHCRAZQVISYED-MOPGFXCFSA-N 0 2 347.466 4.438 1 0 EIAFLN CC(C)=CCc1cc2c(=O)cc(-c3ccc(O)cc3O)oc2cc1O ZINC000073165352 203258926 /nfs/dbraw/zinc/25/89/26/203258926.db2.gz CFFDERDYMIPGLR-UHFFFAOYSA-N 0 2 338.359 4.086 1 0 EIAFLN Cc1ccc2[nH]c(C[C@H](CC(=O)[O-])c3ccc(Cl)cc3)[nH+]c2c1 ZINC000072116804 203163819 /nfs/dbraw/zinc/16/38/19/203163819.db2.gz ORVSSCKYAQGGMG-CYBMUJFWSA-N 0 2 328.799 4.326 1 0 EIAFLN Cc1ccc2[nH+]c(C[C@H](CC(=O)[O-])c3ccc(Cl)cc3)[nH]c2c1 ZINC000072116804 203163823 /nfs/dbraw/zinc/16/38/23/203163823.db2.gz ORVSSCKYAQGGMG-CYBMUJFWSA-N 0 2 328.799 4.326 1 0 EIAFLN CC1(C)C=Cc2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O1 ZINC000014883690 291005847 /nfs/dbraw/zinc/00/58/47/291005847.db2.gz GHUQHFLVTXMEHU-UHFFFAOYSA-N 0 2 336.343 4.055 1 0 biogenic,in-vitro EIAFLN O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc2c[nH]nc2c1O ZINC000036185166 213075909 /nfs/dbraw/zinc/07/59/09/213075909.db2.gz XOSDBCNLJLOERI-UHFFFAOYSA-N 0 2 345.358 4.313 1 0 EIAFLN CCOCC1C(=S)NC(=O)C(CC)=C1Sc1cc(C)cc(C)c1 ZINC000102808796 219232094 /nfs/dbraw/zinc/23/20/94/219232094.db2.gz SJKQWHHUTCXHMA-OAHLLOKOSA-N 0 2 349.521 4.170 1 0 EIAFLN O=C(O)c1cn(-c2ccc(-c3ccccc3)cc2)c2ccccc2c1=O ZINC000096906827 218897601 /nfs/dbraw/zinc/89/76/01/218897601.db2.gz RQLGJRRMRIPLQC-UHFFFAOYSA-N 0 2 341.366 4.356 1 0 EIAFLN CC(C)(C)c1cc(-c2nc(=NC#N)s[nH]2)cc(C(C)(C)C)c1O ZINC000013727695 211623709 /nfs/dbraw/zinc/62/37/09/211623709.db2.gz RMARUWMZUTXBJC-UHFFFAOYSA-N 0 2 330.457 4.399 1 0 EIAFLN COc1c(C(O)=CC(=O)c2ccccc2)ccc2c1C=CC(C)(C)O2 ZINC000155699902 560044274 /nfs/dbraw/zinc/04/42/74/560044274.db2.gz QFTWSMLVOZYJPP-UHFFFAOYSA-N 0 2 336.387 4.335 1 0 biogenic,in-vitro EIAFLN CCCCc1c(O)c2cc3c(nc2n(-c2ccccc2)c1=O)CCCC3 ZINC000100814863 219107751 /nfs/dbraw/zinc/10/77/51/219107751.db2.gz QJZFPBRFUZGYRP-UHFFFAOYSA-N 0 2 348.446 4.313 1 0 EIAFLN O=c1c2nc(-c3ccccc3)[nH]c2c2cccnc2n1-c1ccccc1 ZINC000100929903 219111925 /nfs/dbraw/zinc/11/19/25/219111925.db2.gz ABOJRGJJOPCBMM-UHFFFAOYSA-N 0 2 338.370 4.293 1 0 EIAFLN COc1ccc2[nH]c(C[C@H](CC(=O)[O-])c3ccc(Cl)cc3)[nH+]c2c1 ZINC000072116806 216012934 /nfs/dbraw/zinc/01/29/34/216012934.db2.gz QTMRMRURIQFHFC-GFCCVEGCSA-N 0 2 344.798 4.026 1 0 EIAFLN CC(C)CC(=O)c1c(O)cc(O)c2c(-c3ccccc3)cc(=O)oc12 ZINC000013335117 560105277 /nfs/dbraw/zinc/10/52/77/560105277.db2.gz GKEWZBRIASMMCY-UHFFFAOYSA-N 0 2 338.359 4.100 1 0 biogenic,in-vivo EIAFLN CC(C)=CCc1cc(-c2cc(O)c3c(=O)cc(O)cc-3o2)ccc1O ZINC000005195832 560201309 /nfs/dbraw/zinc/20/13/09/560201309.db2.gz PFQMUQWFRINBBG-UHFFFAOYSA-N 0 2 338.359 4.086 1 0 biogenic,in-vitro EIAFLN CC(C)=CCc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O ZINC000005195832 560201311 /nfs/dbraw/zinc/20/13/11/560201311.db2.gz PFQMUQWFRINBBG-UHFFFAOYSA-N 0 2 338.359 4.086 1 0 biogenic,in-vitro EIAFLN O=C(c1cc(Cc2ccccc2)ccn1)c1ccc2cccnc2c1O ZINC000005934297 581101761 /nfs/dbraw/zinc/10/17/61/581101761.db2.gz WEIXAGQRLZTLOV-UHFFFAOYSA-N 0 2 340.382 4.157 1 0 EIAFLN CCOCC1C(=S)NC(=O)C(CC)=C1Sc1cc(C)cc(C)c1 ZINC000102808793 219232394 /nfs/dbraw/zinc/23/23/94/219232394.db2.gz SJKQWHHUTCXHMA-HNNXBMFYSA-N 0 2 349.521 4.170 1 0 EIAFLN O=C(C=C(O)c1ccc(F)cc1)CCC(=O)Nc1ccc(Cl)cc1 ZINC000102922790 219241604 /nfs/dbraw/zinc/24/16/04/219241604.db2.gz QLRPFKUVPXCTDC-UHFFFAOYSA-N 0 2 347.773 4.040 1 0 EIAFLN O=c1cc(COc2cc(Cl)cc(Cl)c2)[nH]n1Cc1ccccc1 ZINC000095555759 218436340 /nfs/dbraw/zinc/43/63/40/218436340.db2.gz PFDOQRXZUVJMKP-UHFFFAOYSA-N 0 2 349.217 4.111 1 0 EIAFLN O=C(O)c1cn(Cc2ccc3ccccc3c2)c2c(F)cccc2c1=O ZINC000068204778 215290465 /nfs/dbraw/zinc/29/04/65/215290465.db2.gz TVHXFNJWIWEBQQ-UHFFFAOYSA-N 0 2 347.345 4.040 1 0 EIAFLN Cc1ccc2[nH]c(C[C@@H](CC(=O)[O-])c3ccc(Cl)cc3)[nH+]c2c1 ZINC000072116803 216012381 /nfs/dbraw/zinc/01/23/81/216012381.db2.gz ORVSSCKYAQGGMG-ZDUSSCGKSA-N 0 2 328.799 4.326 1 0 EIAFLN Cc1ccc2[nH+]c(C[C@@H](CC(=O)[O-])c3ccc(Cl)cc3)[nH]c2c1 ZINC000072116803 216012384 /nfs/dbraw/zinc/01/23/84/216012384.db2.gz ORVSSCKYAQGGMG-ZDUSSCGKSA-N 0 2 328.799 4.326 1 0 EIAFLN COc1ccc2[nH]c(C[C@@H](CC(=O)[O-])c3ccc(Cl)cc3)[nH+]c2c1 ZINC000072116805 216012601 /nfs/dbraw/zinc/01/26/01/216012601.db2.gz QTMRMRURIQFHFC-LBPRGKRZSA-N 0 2 344.798 4.026 1 0 EIAFLN CC(C)=CCc1c(O)ccc2c(=O)c(-c3ccc(O)cc3O)coc21 ZINC000103268575 219280360 /nfs/dbraw/zinc/28/03/60/219280360.db2.gz ZXNZQHNHLFKSFZ-UHFFFAOYSA-N 0 2 338.359 4.086 1 0 EIAFLN CC1(C)C=Cc2cc(-c3cc(O)c4c(=O)cc(O)cc-4o3)ccc2O1 ZINC000015119491 291005919 /nfs/dbraw/zinc/00/59/19/291005919.db2.gz GPXYBBZISZKRAH-UHFFFAOYSA-N 0 2 336.343 4.055 1 0 biogenic,in-vitro EIAFLN CC1(C)C=Cc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O1 ZINC000015119491 291005922 /nfs/dbraw/zinc/00/59/22/291005922.db2.gz GPXYBBZISZKRAH-UHFFFAOYSA-N 0 2 336.343 4.055 1 0 biogenic,in-vitro EIAFLN O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc2[nH]cnc2c1O ZINC000036474089 213099348 /nfs/dbraw/zinc/09/93/48/213099348.db2.gz JKRNBJZHIMUSKU-UHFFFAOYSA-N 0 2 345.358 4.313 1 0 EIAFLN