smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)Nc2cc(-c3cccs3)[nH]n2)c1 ZINC000604194592 1068147315 /nfs/dbraw/zinc/14/73/15/1068147315.db2.gz UULDRZAKMSARAN-UHFFFAOYSA-N 0 2 499.530 4.108 20 5 JIBDLN O=C(N[C@H]1CN(C(=O)c2cccc([N+](=O)[O-])c2Cl)CC[C@H]1c1cccc(F)c1)C(F)(F)F ZINC001300463765 1068801767 /nfs/dbraw/zinc/80/17/67/1068801767.db2.gz QUHJTRGAVCMIKU-ZFWWWQNUSA-N 0 2 473.810 4.064 20 5 JIBDLN Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)n[nH]1 ZINC000490366804 1067912757 /nfs/dbraw/zinc/91/27/57/1067912757.db2.gz LTTHREIYMBXPTM-UHFFFAOYSA-N 0 2 499.409 4.023 20 5 JIBDLN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c1 ZINC001317703956 1066637440 /nfs/dbraw/zinc/63/74/40/1066637440.db2.gz GAQBWTIUWXPGML-FUHWJXTLSA-N 0 2 473.551 4.057 20 5 JIBDLN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)c1 ZINC001317703957 1066637418 /nfs/dbraw/zinc/63/74/18/1066637418.db2.gz GAQBWTIUWXPGML-SJLPKXTDSA-N 0 2 473.551 4.057 20 5 JIBDLN O=C(Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1)c1cc2cc([N+](=O)[O-])ccc2o1 ZINC001317886890 1066756628 /nfs/dbraw/zinc/75/66/28/1066756628.db2.gz PMYMUEHTESGGDQ-UHFFFAOYSA-N 0 2 455.292 4.362 20 5 JIBDLN CSc1ccc(C(=O)Nc2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)cc1[N+](=O)[O-] ZINC001319088581 1067067202 /nfs/dbraw/zinc/06/72/02/1067067202.db2.gz ODFGYTMMDWABRQ-UHFFFAOYSA-N 0 2 461.365 4.338 20 5 JIBDLN O=C(Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1)c1cc2cccc([N+](=O)[O-])c2[nH]1 ZINC001324037888 1067332132 /nfs/dbraw/zinc/33/21/32/1067332132.db2.gz SPWVCPPNUVUOER-UHFFFAOYSA-N 0 2 454.308 4.097 20 5 JIBDLN O=C(COC(=O)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1)c1cccs1 ZINC001327376780 1066317455 /nfs/dbraw/zinc/31/74/55/1066317455.db2.gz POANZZUZLSGRMP-UHFFFAOYSA-N 0 2 480.907 4.150 20 5 JIBDLN Cn1cc(C(=O)Nc2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)c(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001321601246 1067174200 /nfs/dbraw/zinc/17/42/00/1067174200.db2.gz KDYFBDFSBSTXOA-UHFFFAOYSA-N 0 2 495.361 4.016 20 5 JIBDLN Cc1sc(NC(=O)c2ccc(CNC(=O)C(F)(F)F)o2)nc1-c1cccc([N+](=O)[O-])c1 ZINC001355436953 1067465377 /nfs/dbraw/zinc/46/53/77/1067465377.db2.gz LYEPOTKRJAKSCD-UHFFFAOYSA-N 0 2 454.386 4.051 20 5 JIBDLN O=C(Nc1nc(-c2ccccc2Br)n[nH]1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1 ZINC001356108678 1067661572 /nfs/dbraw/zinc/66/15/72/1067661572.db2.gz KKJAAXDYOSIGLR-UHFFFAOYSA-N 0 2 456.178 4.414 20 5 JIBDLN Cc1ccc(-c2csc(NC(=O)c3ccc(CNC(=O)C(F)(F)F)o3)n2)cc1[N+](=O)[O-] ZINC001349268472 1066825026 /nfs/dbraw/zinc/82/50/26/1066825026.db2.gz CHFGWNNFIABCLQ-UHFFFAOYSA-N 0 2 454.386 4.051 20 5 JIBDLN O=C(Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1)C1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC001317929535 1066791986 /nfs/dbraw/zinc/79/19/86/1066791986.db2.gz BIPBVFCTKMHKPZ-UHFFFAOYSA-N 0 2 498.405 4.219 20 5 JIBDLN CCN(Cc1ccccc1F)C(=O)c1cccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2OC)c1 ZINC001317830707 1066716669 /nfs/dbraw/zinc/71/66/69/1066716669.db2.gz YJRYJSBQNDBDSN-UHFFFAOYSA-N 0 2 487.509 4.206 20 5 JIBDLN COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCCCc1nc(C)cs1 ZINC001322332480 1067276892 /nfs/dbraw/zinc/27/68/92/1067276892.db2.gz FXLZOYIGYSDDHE-UHFFFAOYSA-N 0 2 462.553 4.214 20 5 JIBDLN Cc1cc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1[N+](=O)[O-] ZINC001348671660 1066769205 /nfs/dbraw/zinc/76/92/05/1066769205.db2.gz MGRZHNACBDIRBB-UHFFFAOYSA-N 0 2 452.901 4.066 20 5 JIBDLN COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCc1ncc(C)c(OC)c1C ZINC001338077406 1066528910 /nfs/dbraw/zinc/52/89/10/1066528910.db2.gz UIJMOBYRVJBFNX-UHFFFAOYSA-N 0 2 472.523 4.037 20 5 JIBDLN CCOc1cc(C(=O)Nc2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)c([N+](=O)[O-])cc1OC ZINC001338651059 1066566777 /nfs/dbraw/zinc/56/67/77/1066566777.db2.gz HOXLJYTUTBKETA-UHFFFAOYSA-N 0 2 489.350 4.023 20 5 JIBDLN CCn1c(CNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2OC)nc2ccccc21 ZINC001317723571 1066647399 /nfs/dbraw/zinc/64/73/99/1066647399.db2.gz MNQFBDYSVXOGKU-UHFFFAOYSA-N 0 2 481.534 4.386 20 5 JIBDLN CSc1ccc([N+](=O)[O-])cc1C(=O)Nn1cnc2sc(C)c(-c3ccccc3)c2c1=O ZINC001349379692 1066836049 /nfs/dbraw/zinc/83/60/49/1066836049.db2.gz JNGUHBMZOMJIMK-UHFFFAOYSA-N 0 2 452.517 4.447 20 5 JIBDLN Cc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1Cl ZINC001350372112 1066949967 /nfs/dbraw/zinc/94/99/67/1066949967.db2.gz ROQBEHBGBNVFLM-UHFFFAOYSA-N 0 2 452.901 4.066 20 5 JIBDLN CSc1ccc([N+](=O)[O-])c(C(=O)Nc2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)c1 ZINC001318303700 1067008058 /nfs/dbraw/zinc/00/80/58/1067008058.db2.gz GNBMNIGUEGFMAX-UHFFFAOYSA-N 0 2 461.365 4.338 20 5 JIBDLN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)c1 ZINC001317703958 1066637525 /nfs/dbraw/zinc/63/75/25/1066637525.db2.gz GAQBWTIUWXPGML-WMZOPIPTSA-N 0 2 473.551 4.057 20 5 JIBDLN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nc3cc(F)c(F)cc3s2)cc1Br ZINC001318190236 1066949151 /nfs/dbraw/zinc/94/91/51/1066949151.db2.gz WICVHXXTYNNGGC-UHFFFAOYSA-N 0 2 450.242 4.046 20 5 JIBDLN O=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)n[nH]1)c1nc(-c2ccc(F)cc2)n2c1CCCCC2 ZINC001321531755 1067157954 /nfs/dbraw/zinc/15/79/54/1067157954.db2.gz ZEVLIEZRWYUUNG-UHFFFAOYSA-N 0 2 461.457 4.361 20 5 JIBDLN Cc1ccc(NS(=O)(=O)c2ccsc2C(=O)Nc2cc(-c3cccc([N+](=O)[O-])c3)[nH]n2)cc1 ZINC000524596226 1068354666 /nfs/dbraw/zinc/35/46/66/1068354666.db2.gz PFGMYUUBWWMXSC-UHFFFAOYSA-N 0 2 483.531 4.408 20 5 JIBDLN O=C(N[C@H]1CN(C(=O)c2cc(Cl)cc([N+](=O)[O-])c2)CC[C@H]1c1ccc(F)cc1)C(F)(F)F ZINC001300584263 1069127888 /nfs/dbraw/zinc/12/78/88/1069127888.db2.gz DRWBLCWLGBNGBR-IRXDYDNUSA-N 0 2 473.810 4.064 20 5 JIBDLN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(Oc3cccc(F)c3)nc2)cc1Br ZINC001317972220 1066823817 /nfs/dbraw/zinc/82/38/17/1066823817.db2.gz LISBOSUYLPIPCM-UHFFFAOYSA-N 0 2 468.260 4.485 20 5 JIBDLN C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3C[C@H]3[N+](=O)[O-])c2C(=O)c2ccc(Br)cc2)C1 ZINC001347785423 1066700284 /nfs/dbraw/zinc/70/02/84/1066700284.db2.gz FBNIONVEHKHOSL-VCTAVGKDSA-N 0 2 463.353 4.470 20 5 JIBDLN C[C@H]1CCc2c(sc(NC(=O)[C@@H]3C[C@H]3[N+](=O)[O-])c2C(=O)c2ccc(Br)cc2)C1 ZINC001347785422 1066700398 /nfs/dbraw/zinc/70/03/98/1066700398.db2.gz FBNIONVEHKHOSL-COLVAYQJSA-N 0 2 463.353 4.470 20 5 JIBDLN CC(C)(C)OC(=O)N1CCC(c2ncc(C(=O)Nc3cc([N+](=O)[O-])c(F)cc3F)o2)CC1 ZINC001349543663 1066852141 /nfs/dbraw/zinc/85/21/41/1066852141.db2.gz LHNQZODTHGSVRP-UHFFFAOYSA-N 0 2 452.414 4.228 20 5 JIBDLN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)N(CCc2ccccc2)C(C)C)c1 ZINC001318058434 1066876012 /nfs/dbraw/zinc/87/60/12/1066876012.db2.gz UISKGQONRSAPAW-UHFFFAOYSA-N 0 2 497.573 4.498 20 5 JIBDLN CCCN(Cc1nc(=O)c2sccc2[nH]1)C(=O)Cn1c2ccccc2c(=O)c2ccccc21 ZINC001321502223 1067148753 /nfs/dbraw/zinc/14/87/53/1067148753.db2.gz ZSTIOYHELZJMSQ-UHFFFAOYSA-N 0 2 458.543 4.304 20 5 JIBDLN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)N2CC[C@H]3CCCC[C@H]3C2)c1 ZINC001317703952 1066637541 /nfs/dbraw/zinc/63/75/41/1066637541.db2.gz GAQBWTIUWXPGML-AEFFLSMTSA-N 0 2 473.551 4.057 20 5 JIBDLN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)N(CCc2ccccc2)C(C)C)cc1 ZINC001324684317 1066227143 /nfs/dbraw/zinc/22/71/43/1066227143.db2.gz PFIUKNLDHMEHRB-UHFFFAOYSA-N 0 2 497.573 4.498 20 5 JIBDLN CCN(Cc1ccccc1F)C(=O)c1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1 ZINC001337286358 1066470696 /nfs/dbraw/zinc/47/06/96/1066470696.db2.gz AHANSVODTDFUFS-UHFFFAOYSA-N 0 2 487.509 4.206 20 5 JIBDLN O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cccs1 ZINC001317777138 1066682378 /nfs/dbraw/zinc/68/23/78/1066682378.db2.gz OWAOYGIYIWDJAI-UHFFFAOYSA-N 0 2 480.907 4.150 20 5 JIBDLN Cc1cc(NC(=O)c2ccccc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1N1CCCC1=O ZINC001319999289 1067084492 /nfs/dbraw/zinc/08/44/92/1067084492.db2.gz RERNEPXMRIFSSP-UHFFFAOYSA-N 0 2 494.529 4.083 20 5 JIBDLN