smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1[N-]C(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)N1c1cccc(Cl)c1 ZINC000409075129 556943502 /nfs/dbraw/zinc/94/35/02/556943502.db2.gz UWNTWVWLMMSEBM-LICLKQGHSA-N -1 3 444.230 5.259 40 5 IKBBHM O=C1[N-]C(=Cc2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C(=O)N1c1cccc(Cl)c1 ZINC000409119782 556961155 /nfs/dbraw/zinc/96/11/55/556961155.db2.gz SVTACPAXTOPEPY-MHWRWJLKSA-N -1 3 444.230 5.259 40 5 IKBBHM Cc1cc2sc([N-]C(=O)c3sc4c(cccc4[N+](=O)[O-])c3Cl)nc2cc1Cl ZINC000057313067 557238695 /nfs/dbraw/zinc/23/86/95/557238695.db2.gz GNUQZXBHFJVRCR-UHFFFAOYSA-N -1 3 438.317 6.287 40 5 IKBBHM C[C@@H]1CCc2c(sc([N-]C(=O)c3sc4c(cccc4[N+](=O)[O-])c3Cl)c2C(N)=O)C1 ZINC000021595930 569391926 /nfs/dbraw/zinc/39/19/26/569391926.db2.gz JMRSOFTUTRZVOU-MRVPVSSYSA-N -1 3 449.941 5.000 40 5 IKBBHM O=C([N-]c1nc2ccc([N+](=O)[O-])cc2s1)c1sc2c(cccc2[N+](=O)[O-])c1Cl ZINC000057315871 569430809 /nfs/dbraw/zinc/43/08/09/569430809.db2.gz ICZWYVBHBNVTFF-UHFFFAOYSA-N -1 3 434.842 5.233 40 5 IKBBHM O=C([N-]c1ccc(Br)cc1F)c1sc2c(cccc2[N+](=O)[O-])c1Cl ZINC000059294584 569460828 /nfs/dbraw/zinc/46/08/28/569460828.db2.gz BXXOPMIMHAVEDC-UHFFFAOYSA-N -1 3 429.654 5.617 40 5 IKBBHM O=C1[N-]C(=Cc2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C(=O)N1c1ccc(Cl)cc1 ZINC000409240341 557079392 /nfs/dbraw/zinc/07/93/92/557079392.db2.gz GSGILFWMAKJHHV-MHWRWJLKSA-N -1 3 444.230 5.259 40 5 IKBBHM O=c1cc(Nc2cc([N+](=O)[O-])ccc2Cl)[n-]n1-c1c(Cl)cc(Cl)cc1Cl ZINC000100285456 557397323 /nfs/dbraw/zinc/39/73/23/557397323.db2.gz FUDXRBGRMHMPQC-UHFFFAOYSA-N -1 3 434.066 5.431 40 5 IKBBHM C[C@H]1CCc2c(sc([N-]C(=O)c3sc4c(cccc4[N+](=O)[O-])c3Cl)c2C(N)=O)C1 ZINC000021595931 569391891 /nfs/dbraw/zinc/39/18/91/569391891.db2.gz JMRSOFTUTRZVOU-QMMMGPOBSA-N -1 3 449.941 5.000 40 5 IKBBHM O=[N+]([O-])c1c([N-]c2cc(Cl)ccc2Cl)ncnc1Nc1cc(Cl)ccc1Cl ZINC000032099430 569459948 /nfs/dbraw/zinc/45/99/48/569459948.db2.gz YHMAHALLWDLUIU-UHFFFAOYSA-N -1 3 445.093 6.486 40 5 IKBBHM COc1cc2oc3cc(OC)c(OC)c(CC=C(C)C)c3c([O-])c-2c(=O)c1CC=C(C)C ZINC000004539100 556427658 /nfs/dbraw/zinc/42/76/58/556427658.db2.gz FCIKYGUVHWZSJV-UHFFFAOYSA-N -1 3 438.520 5.695 40 5 endogenous,in-man IKBBHM COc1cc2oc3cc(OC)c(OC)c(CC=C(C)C)c3c(=O)c2c([O-])c1CC=C(C)C ZINC000004539100 556427663 /nfs/dbraw/zinc/42/76/63/556427663.db2.gz FCIKYGUVHWZSJV-UHFFFAOYSA-N -1 3 438.520 5.695 40 5 endogenous,in-man IKBBHM O=c1[n-]c(-c2ccccc2Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc2ccccc12 ZINC000409268456 556636403 /nfs/dbraw/zinc/63/64/03/556636403.db2.gz ZYXXVXFEQGXOQN-UHFFFAOYSA-N -1 3 427.338 5.722 40 5 IKBBHM O=C1[N-]C(=Cc2ccc(-c3cc([N+](=O)[O-])c(Cl)cc3Cl)o2)C(=O)N1c1ccccc1 ZINC000409020405 556924272 /nfs/dbraw/zinc/92/42/72/556924272.db2.gz OXLUFVRKHMOQME-LZYBPNLTSA-N -1 3 444.230 5.259 40 5 IKBBHM O=C([N-]c1ccccc1SCc1ccc(Cl)cc1)c1cc([N+](=O)[O-])ccc1Cl ZINC000010542816 569300600 /nfs/dbraw/zinc/30/06/00/569300600.db2.gz PFSCEEOUXNYFDF-UHFFFAOYSA-N -1 3 433.316 6.446 40 5 IKBBHM Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)[N-]c3ccccc3[N+](=O)[O-])o2)cc1Cl ZINC000019634950 569324162 /nfs/dbraw/zinc/32/41/62/569324162.db2.gz ZLXXUSDOBLAJJH-PKNBQFBNSA-N -1 3 441.896 5.343 40 5 IKBBHM O=C1[N-]C(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)N1c1ccc(Cl)cc1 ZINC000409168297 556982918 /nfs/dbraw/zinc/98/29/18/556982918.db2.gz PUACZONBLJXVCD-LICLKQGHSA-N -1 3 444.230 5.259 40 5 IKBBHM O=C([N-]c1nnc(Cc2ccc(Cl)cc2Cl)s1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000000841324 557383058 /nfs/dbraw/zinc/38/30/58/557383058.db2.gz NREOEKWPUHMJRK-UHFFFAOYSA-N -1 3 443.699 5.250 40 5 IKBBHM O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)[N-]c1ccc(Cl)cc1[N+](=O)[O-] ZINC000408576405 557419067 /nfs/dbraw/zinc/41/90/67/557419067.db2.gz XWPHKPNQTVPLAC-DHZHZOJOSA-N -1 3 427.869 5.035 40 5 IKBBHM O=C1[N-]C(=Cc2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C(=O)N1c1ccc(Cl)cc1 ZINC000409173168 556632476 /nfs/dbraw/zinc/63/24/76/556632476.db2.gz LNGNEWGOJBOYJL-YBEGLDIGSA-N -1 3 444.230 5.259 40 5 IKBBHM O=C1[N-]C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)N1c1cccc(Cl)c1 ZINC000409102849 556796158 /nfs/dbraw/zinc/79/61/58/556796158.db2.gz WGBDOOGQUIMUSM-LICLKQGHSA-N -1 3 444.230 5.259 40 5 IKBBHM O=C1[N-]C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)N1c1ccc(Cl)cc1 ZINC000409171517 556984379 /nfs/dbraw/zinc/98/43/79/556984379.db2.gz CURNODCVXZFDMX-LICLKQGHSA-N -1 3 444.230 5.259 40 5 IKBBHM Cc1ccc([N-]C(=S)NC(=O)c2sc3cc(Cl)ccc3c2Cl)c([N+](=O)[O-])c1 ZINC000108970277 569253298 /nfs/dbraw/zinc/25/32/98/569253298.db2.gz BYXCQCNZAYFEHT-UHFFFAOYSA-N -1 3 440.333 5.552 40 5 IKBBHM COc1ccc([N+](=O)[O-])cc1-c1[nH]c(-c2cc(OC)c([O-])c(OC)c2)nc1-c1ccccc1 ZINC000009010234 569293047 /nfs/dbraw/zinc/29/30/47/569293047.db2.gz GVXKJECOLMDMJL-UHFFFAOYSA-N -1 3 447.447 5.050 40 5 IKBBHM O=C([N-]c1ccccc1SCc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1Cl ZINC000013632463 556704752 /nfs/dbraw/zinc/70/47/52/556704752.db2.gz ZWIRPSIIOLMQFD-UHFFFAOYSA-N -1 3 433.316 6.446 40 5 IKBBHM O=C1[N-]C(=Cc2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C(=O)N1c1cccc(Cl)c1 ZINC000409099987 556796355 /nfs/dbraw/zinc/79/63/55/556796355.db2.gz SOSKWWSFUFOZOU-YBEGLDIGSA-N -1 3 444.230 5.259 40 5 IKBBHM Cc1ccc(-n2c(Sc3ccc(C=O)cc3[N+](=O)[O-])nnc2-c2ccccc2[O-])c(C)c1 ZINC000408606838 557421348 /nfs/dbraw/zinc/42/13/48/557421348.db2.gz RDTXMZPOBZWEFF-UHFFFAOYSA-N -1 3 446.488 5.129 40 5 IKBBHM Cc1cc([N+](=O)[O-])c(Cl)cc1[N-]C(=O)c1sc2c(cccc2[N+](=O)[O-])c1Cl ZINC000057313377 569430689 /nfs/dbraw/zinc/43/06/89/569430689.db2.gz KJQMERWZFTYHGJ-UHFFFAOYSA-N -1 3 426.237 5.585 40 5 IKBBHM O=[N+]([O-])c1c(/C=C/c2ccccc2[O-])nc(Nc2ccccc2)nc1Nc1ccccc1 ZINC000016490502 568915054 /nfs/dbraw/zinc/91/50/54/568915054.db2.gz ABHBPHPRJSBGRB-FOCLMDBBSA-N -1 3 425.448 5.748 40 5 IKBBHM O=c1[n-]c(-c2ccc(Br)c([N+](=O)[O-])c2)nc2sc3c(c21)CCCCCC3 ZINC000408988501 556694134 /nfs/dbraw/zinc/69/41/34/556694134.db2.gz IDGMZDALMJTODY-UHFFFAOYSA-N -1 3 434.315 5.394 40 5 IKBBHM Cc1ccc(-n2c(Sc3ccc([N+](=O)[O-])cc3C=O)nnc2-c2ccccc2[O-])c(C)c1 ZINC000408602101 557068572 /nfs/dbraw/zinc/06/85/72/557068572.db2.gz AIZOHSYHSVUFRT-UHFFFAOYSA-N -1 3 446.488 5.129 40 5 IKBBHM O=C(NC(=S)[N-]c1ccccc1[N+](=O)[O-])c1sc2cc(Cl)ccc2c1Cl ZINC000033629965 569245115 /nfs/dbraw/zinc/24/51/15/569245115.db2.gz HXDFHQDMOGRJRZ-UHFFFAOYSA-N -1 3 426.306 5.243 40 5 IKBBHM Cc1ccc(-c2ccc(C(=O)NC(=S)[N-]c3ccc(Cl)cc3[N+](=O)[O-])o2)cc1C ZINC000108135248 569252467 /nfs/dbraw/zinc/25/24/67/569252467.db2.gz OVVMSQIEEXOXCK-UHFFFAOYSA-N -1 3 429.885 5.252 40 5 IKBBHM