smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc2oc3c(ccc([O-])c3OC)c(=O)c12 ZINC000014822013 278043539 /nfs/dbraw/zinc/04/35/39/278043539.db2.gz NTMVXGVBFJZCFH-UHFFFAOYSA-N -1 3 272.256 2.669 40 5 biogenic,in-vitro CFBBHM CCCc1nnc([N-]C(=O)c2cccc([N+](=O)[O-])c2)s1 ZINC000002746192 371749769 /nfs/dbraw/zinc/74/97/69/371749769.db2.gz RXRUETWSFKBERS-UHFFFAOYSA-N -1 3 292.320 2.651 40 5 CFBBHM CC(C)Cc1c([O-])c2c(cccc2[N+](=O)[O-])[nH]c1=O ZINC000685936936 570388828 /nfs/dbraw/zinc/38/88/28/570388828.db2.gz CTHVIFONHDVYBM-UHFFFAOYSA-N -1 3 262.265 2.753 40 5 CFBBHM CC(C)Cc1c([O-])[nH]c2cccc([N+](=O)[O-])c2c1=O ZINC000685936936 570388829 /nfs/dbraw/zinc/38/88/29/570388829.db2.gz CTHVIFONHDVYBM-UHFFFAOYSA-N -1 3 262.265 2.753 40 5 CFBBHM Cc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)s1 ZINC000000344493 371590994 /nfs/dbraw/zinc/59/09/94/371590994.db2.gz DAIFVFXSQMQMCS-UHFFFAOYSA-N -1 3 298.711 2.660 40 5 CFBBHM COC(=O)c1cc(C)cc2oc3cccc(=O)c-3c([O-])c21 ZINC000199838004 382772446 /nfs/dbraw/zinc/77/24/46/382772446.db2.gz ROAIVZJRBNAGQS-UHFFFAOYSA-N -1 3 284.267 2.747 40 5 biogenic,in-vitro CFBBHM COC(=O)c1cc(C)cc2oc3cccc([O-])c3c(=O)c21 ZINC000199838004 382772449 /nfs/dbraw/zinc/77/24/49/382772449.db2.gz ROAIVZJRBNAGQS-UHFFFAOYSA-N -1 3 284.267 2.747 40 5 biogenic,in-vitro CFBBHM O=[N+]([O-])c1cc(Br)cc2n[n-]c(Cl)c21 ZINC000014983654 285082058 /nfs/dbraw/zinc/08/20/58/285082058.db2.gz RWEJDFUOMKACKY-UHFFFAOYSA-N -1 3 276.477 2.887 40 5 CFBBHM O=[N+]([O-])c1cc(Br)cc2[n-]nc(Cl)c21 ZINC000014983654 285082059 /nfs/dbraw/zinc/08/20/59/285082059.db2.gz RWEJDFUOMKACKY-UHFFFAOYSA-N -1 3 276.477 2.887 40 5 CFBBHM O=[N+]([O-])c1ccc(Sc2nnc(C(F)F)[n-]2)cc1 ZINC000216903196 382784717 /nfs/dbraw/zinc/78/47/17/382784717.db2.gz XELJCWKYRCWZAD-UHFFFAOYSA-N -1 3 272.236 2.802 40 5 CFBBHM O=[N+]([O-])c1ccc(Sc2nc(C(F)F)n[n-]2)cc1 ZINC000216903196 382784719 /nfs/dbraw/zinc/78/47/19/382784719.db2.gz XELJCWKYRCWZAD-UHFFFAOYSA-N -1 3 272.236 2.802 40 5 CFBBHM O=[N+]([O-])c1ccc(Sc2n[n-]c(C(F)F)n2)cc1 ZINC000216903196 382784720 /nfs/dbraw/zinc/78/47/20/382784720.db2.gz XELJCWKYRCWZAD-UHFFFAOYSA-N -1 3 272.236 2.802 40 5 CFBBHM O=C([O-])c1oc2ccc([N+](=O)[O-])cc2c1OC(F)F ZINC000096510856 393835024 /nfs/dbraw/zinc/83/50/24/393835024.db2.gz ZWGYBYYJRMGUEX-UHFFFAOYSA-N -1 3 273.147 2.641 40 5 CFBBHM O=[N+]([O-])c1ccc(OCc2nc(-c3ccco3)n[n-]2)cc1 ZINC000062719632 527374274 /nfs/dbraw/zinc/37/42/74/527374274.db2.gz MEVPUKZJTIYPDE-UHFFFAOYSA-N -1 3 286.247 2.552 40 5 CFBBHM Cc1ccc([N+](=O)[O-])c([N-]C(=S)NC(=O)C(C)C)c1C ZINC000009064100 170362881 /nfs/dbraw/zinc/36/28/81/170362881.db2.gz VGKDZSJYENXFNX-UHFFFAOYSA-N -1 3 295.364 2.681 40 5 CFBBHM CC(C)Cc1c([O-])c2cccc([N+](=O)[O-])c2[nH]c1=O ZINC000685937174 570389138 /nfs/dbraw/zinc/38/91/38/570389138.db2.gz LBLURVYGMFGJMH-UHFFFAOYSA-N -1 3 262.265 2.753 40 5 CFBBHM CC(C)Cc1c([O-])[nH]c2c(cccc2[N+](=O)[O-])c1=O ZINC000685937174 570389139 /nfs/dbraw/zinc/38/91/39/570389139.db2.gz LBLURVYGMFGJMH-UHFFFAOYSA-N -1 3 262.265 2.753 40 5 CFBBHM O=[N+]([O-])c1ccccc1Sc1nnc(C(F)F)[n-]1 ZINC000216903772 382784746 /nfs/dbraw/zinc/78/47/46/382784746.db2.gz ZGQJPARZDNPYBE-UHFFFAOYSA-N -1 3 272.236 2.802 40 5 CFBBHM O=[N+]([O-])c1ccccc1Sc1nc(C(F)F)n[n-]1 ZINC000216903772 382784748 /nfs/dbraw/zinc/78/47/48/382784748.db2.gz ZGQJPARZDNPYBE-UHFFFAOYSA-N -1 3 272.236 2.802 40 5 CFBBHM O=c1c(O)c(-c2ccc([O-])cc2)oc2ccc([N+](=O)[O-])cc12 ZINC000003207218 285207492 /nfs/dbraw/zinc/20/74/92/285207492.db2.gz YOZMZAGIKKADFQ-UHFFFAOYSA-N -1 3 299.238 2.779 40 5 CFBBHM CCCOc1c2cc([N+](=O)[O-])ccc2oc1C(=O)[O-] ZINC000096510855 393835335 /nfs/dbraw/zinc/83/53/35/393835335.db2.gz ILWZLTJMNKQPNK-UHFFFAOYSA-N -1 3 265.221 2.828 40 5 CFBBHM O=[N+]([O-])c1ccccc1Sc1nnc(C(F)(F)F)[n-]1 ZINC000078406538 177338845 /nfs/dbraw/zinc/33/88/45/177338845.db2.gz MNVXAGHCLJQPKQ-UHFFFAOYSA-N -1 3 290.226 2.883 40 5 CFBBHM O=[N+]([O-])c1ccccc1Sc1nc(C(F)(F)F)n[n-]1 ZINC000078406538 177338846 /nfs/dbraw/zinc/33/88/46/177338846.db2.gz MNVXAGHCLJQPKQ-UHFFFAOYSA-N -1 3 290.226 2.883 40 5 CFBBHM CC(C)c1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000000795816 371648429 /nfs/dbraw/zinc/64/84/29/371648429.db2.gz RASGMUYWPVSLFA-UHFFFAOYSA-N -1 3 292.320 2.822 40 5 CFBBHM O=c1oc(-c2ccc([N+](=O)[O-])cc2)c([O-])c2ccccc12 ZINC000059500745 262390398 /nfs/dbraw/zinc/39/03/98/262390398.db2.gz BVTHXCAZOJIZSR-AWEZNQCLSA-N -1 3 283.239 2.689 40 5 CFBBHM CCOC(=O)c1cnc2c(Cl)cc([N+](=O)[O-])cc2c1[O-] ZINC000026463223 372322293 /nfs/dbraw/zinc/32/22/93/372322293.db2.gz BMQSFEFZRUWRAH-UHFFFAOYSA-N -1 3 296.666 2.679 40 5 CFBBHM O=[N+]([O-])c1ccc(Sc2nnc(C(F)(F)F)[n-]2)cc1 ZINC000078406569 177339106 /nfs/dbraw/zinc/33/91/06/177339106.db2.gz AFVUZTCPFKSNAW-UHFFFAOYSA-N -1 3 290.226 2.883 40 5 CFBBHM O=[N+]([O-])c1ccc(Sc2nc(C(F)(F)F)n[n-]2)cc1 ZINC000078406569 177339107 /nfs/dbraw/zinc/33/91/07/177339107.db2.gz AFVUZTCPFKSNAW-UHFFFAOYSA-N -1 3 290.226 2.883 40 5 CFBBHM O=[N+]([O-])c1ccc(CSc2nnc(C(F)F)[n-]2)cc1 ZINC000216902733 382784856 /nfs/dbraw/zinc/78/48/56/382784856.db2.gz VOIOICIEMWCJHP-UHFFFAOYSA-N -1 3 286.263 2.943 40 5 CFBBHM O=[N+]([O-])c1ccc(CSc2nc(C(F)F)n[n-]2)cc1 ZINC000216902733 382784858 /nfs/dbraw/zinc/78/48/58/382784858.db2.gz VOIOICIEMWCJHP-UHFFFAOYSA-N -1 3 286.263 2.943 40 5 CFBBHM O=[N+]([O-])c1ccc(CSc2n[n-]c(C(F)F)n2)cc1 ZINC000216902733 382784859 /nfs/dbraw/zinc/78/48/59/382784859.db2.gz VOIOICIEMWCJHP-UHFFFAOYSA-N -1 3 286.263 2.943 40 5 CFBBHM CCCCc1c([O-])nc(-c2cccc([N+](=O)[O-])c2)oc1=O ZINC000016639529 372115059 /nfs/dbraw/zinc/11/50/59/372115059.db2.gz XQXKNDYGCCKSJE-UHFFFAOYSA-N -1 3 290.275 2.658 40 5 CFBBHM O=C(Sc1nc2ccc([N+](=O)[O-])cc2[n-]1)C(F)(F)F ZINC000005635285 170122617 /nfs/dbraw/zinc/12/26/17/170122617.db2.gz JSFBCWZOPXTLTC-UHFFFAOYSA-N -1 3 291.210 2.652 40 5 CFBBHM O=C(Sc1nc2cc([N+](=O)[O-])ccc2[n-]1)C(F)(F)F ZINC000005635285 170122619 /nfs/dbraw/zinc/12/26/19/170122619.db2.gz JSFBCWZOPXTLTC-UHFFFAOYSA-N -1 3 291.210 2.652 40 5 CFBBHM CC(C)Cc1c([O-])c2cc([N+](=O)[O-])ccc2[nH]c1=O ZINC000685937151 570389183 /nfs/dbraw/zinc/38/91/83/570389183.db2.gz JZPBOUKNPGXSBS-UHFFFAOYSA-N -1 3 262.265 2.753 40 5 CFBBHM CC(C)Cc1c([O-])[nH]c2ccc([N+](=O)[O-])cc2c1=O ZINC000685937151 570389186 /nfs/dbraw/zinc/38/91/86/570389186.db2.gz JZPBOUKNPGXSBS-UHFFFAOYSA-N -1 3 262.265 2.753 40 5 CFBBHM CCCCc1c([O-])nc(-c2ccc([N+](=O)[O-])cc2)oc1=O ZINC000016639517 372113830 /nfs/dbraw/zinc/11/38/30/372113830.db2.gz SBLBRWXUNQOTLG-UHFFFAOYSA-N -1 3 290.275 2.658 40 5 CFBBHM Cc1ccc([N-]C(=S)NC(=O)C(C)(C)C)c([N+](=O)[O-])c1 ZINC000009064137 170362793 /nfs/dbraw/zinc/36/27/93/170362793.db2.gz XFXMREVGLMHBRL-UHFFFAOYSA-N -1 3 295.364 2.762 40 5 CFBBHM O=c1oc(-c2ccc([N+](=O)[O-])cc2)c([O-])c2ccccc12 ZINC000059500746 262390344 /nfs/dbraw/zinc/39/03/44/262390344.db2.gz BVTHXCAZOJIZSR-CQSZACIVSA-N -1 3 283.239 2.689 40 5 CFBBHM CCCC[N-]C(=S)OCc1ccc([N+](=O)[O-])cc1 ZINC000016638884 170706642 /nfs/dbraw/zinc/70/66/42/170706642.db2.gz HPEOHXYVGAKCIK-UHFFFAOYSA-N -1 3 268.338 2.786 40 5 CFBBHM O=[N+]([O-])c1cc(Cl)cc2n[n-]c(Br)c21 ZINC000014983707 285088305 /nfs/dbraw/zinc/08/83/05/285088305.db2.gz HMTZZHGVKDVBPI-UHFFFAOYSA-N -1 3 276.477 2.887 40 5 CFBBHM O=[N+]([O-])c1cc(Cl)cc2[n-]nc(Br)c21 ZINC000014983707 285088307 /nfs/dbraw/zinc/08/83/07/285088307.db2.gz HMTZZHGVKDVBPI-UHFFFAOYSA-N -1 3 276.477 2.887 40 5 CFBBHM CC(C)Cc1c([O-])c2ccc([N+](=O)[O-])cc2[nH]c1=O ZINC000685936970 570388777 /nfs/dbraw/zinc/38/87/77/570388777.db2.gz FXXDZMQFXNPHIB-UHFFFAOYSA-N -1 3 262.265 2.753 40 5 CFBBHM CC(C)Cc1c([O-])[nH]c2cc([N+](=O)[O-])ccc2c1=O ZINC000685936970 570388780 /nfs/dbraw/zinc/38/87/80/570388780.db2.gz FXXDZMQFXNPHIB-UHFFFAOYSA-N -1 3 262.265 2.753 40 5 CFBBHM COc1cc(Br)cc(/C=C(/C)[N+](=O)[O-])c1[O-] ZINC000001561023 371680977 /nfs/dbraw/zinc/68/09/77/371680977.db2.gz XPURYHCRELWOBD-UTCJRWHESA-N -1 3 288.097 2.801 40 5 CFBBHM O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3[O-])n[nH]2)cc1 ZINC000000497006 371631739 /nfs/dbraw/zinc/63/17/39/371631739.db2.gz DIULKWWSVXMUJQ-UHFFFAOYSA-N -1 3 282.259 2.753 40 5 CFBBHM