smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1cc(I)c([O-])c([N+](=O)[O-])c1 ZINC000095935616 304225364 /nfs/dbraw/zinc/22/53/64/304225364.db2.gz OVNWFZWJHJVRGG-UHFFFAOYSA-N -2 0 309.015 1.603 10 5 DDBERL O=C([O-])CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])ccc2[O-])C1=O ZINC000016904949 182063788 /nfs/dbraw/zinc/06/37/88/182063788.db2.gz BZWKKOZIFDHPDW-WTKPLQERSA-N -2 0 324.270 1.421 10 5 DDBERL O=C([O-])CN(CC(=O)[O-])Cc1ccc([N+](=O)[O-])cc1Cl ZINC000110973143 194376724 /nfs/dbraw/zinc/37/67/24/194376724.db2.gz BTFMAAWICPTZLW-UHFFFAOYSA-N -2 0 302.670 1.219 10 5 DDBERL CCOCCS(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1[N+](=O)[O-] ZINC000063153707 184274265 /nfs/dbraw/zinc/27/42/65/184274265.db2.gz FOJFPSDWAWKHHC-UHFFFAOYSA-N -2 0 318.307 1.071 10 5 DDBERL O=C([O-])c1cc(=O)c2cc3oc(C(=O)[O-])cc(=O)c3cc2o1 ZINC000169344946 197744280 /nfs/dbraw/zinc/74/42/80/197744280.db2.gz LYGIIGXPDVVGKN-UHFFFAOYSA-N -2 0 302.194 1.296 10 5 DDBERL O=C([O-])c1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1cc[nH]c1 ZINC000062823905 184254384 /nfs/dbraw/zinc/25/43/84/184254384.db2.gz QTNTUSFICZOHCQ-UHFFFAOYSA-N -2 0 311.275 1.422 10 5 DDBERL CC(=O)N[C@@H](Cc1cc(Cl)c([O-])c([N+](=O)[O-])c1)C(=O)[O-] ZINC000584651773 337381024 /nfs/dbraw/zinc/38/10/24/337381024.db2.gz CQOKPLRKZKMRKV-QMMMGPOBSA-N -2 0 302.670 1.086 10 5 DDBERL O=C([O-])CN(CC(=O)[O-])Cc1cc(Cl)ccc1[N+](=O)[O-] ZINC000093633547 193277643 /nfs/dbraw/zinc/27/76/43/193277643.db2.gz JCVUJTQLELDYIV-UHFFFAOYSA-N -2 0 302.670 1.219 10 5 DDBERL O=C([O-])c1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)C(F)(F)F ZINC000062823948 184254765 /nfs/dbraw/zinc/25/47/65/184254765.db2.gz CTHQGKWSNNCSMG-UHFFFAOYSA-N -2 0 314.197 1.555 10 5 DDBERL O=C([O-])CN(CC(=O)[O-])Cc1ccc(Cl)cc1[N+](=O)[O-] ZINC000110972846 194375886 /nfs/dbraw/zinc/37/58/86/194375886.db2.gz IPHWOSSDBIXZLM-UHFFFAOYSA-N -2 0 302.670 1.219 10 5 DDBERL CC[C@H](C)[C@@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)[O-] ZINC000020004325 352169651 /nfs/dbraw/zinc/16/96/51/352169651.db2.gz LABGATGESDQQHG-GZMMTYOYSA-N -2 0 316.335 1.372 10 5 DDBERL CCOCCS(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1C(=O)[O-] ZINC000063153620 184274251 /nfs/dbraw/zinc/27/42/51/184274251.db2.gz BIXHXROARWNQQK-UHFFFAOYSA-N -2 0 318.307 1.071 10 5 DDBERL C[C@H](C(=O)[O-])n1cc(C(=O)[O-])c(=O)c2ccc([N+](=O)[O-])cc21 ZINC000053994971 407176570 /nfs/dbraw/zinc/17/65/70/407176570.db2.gz LZJRHEPHEHACJF-ZCFIWIBFSA-N -2 0 306.230 1.254 10 5 DDBERL CC(=O)Oc1cc([N+](=O)[O-])ccc1C(CC(=O)[O-])CC(=O)[O-] ZINC000095935046 407214868 /nfs/dbraw/zinc/21/48/68/407214868.db2.gz YPIWQJJRMHTJHX-UHFFFAOYSA-N -2 0 311.246 1.553 10 5 DDBERL O=C([O-])c1ccc2oc3ccc(S(=O)(=O)[O-])cc3c(=O)c2c1 ZINC000028258660 406917673 /nfs/dbraw/zinc/91/76/73/406917673.db2.gz XVXGWSHNJMDDCT-UHFFFAOYSA-N -2 0 320.278 1.891 10 5 DDBERL O=C([O-])CN(CC(=O)[O-])c1ccc2scnc2c1[N+](=O)[O-] ZINC000110970391 194375872 /nfs/dbraw/zinc/37/58/72/194375872.db2.gz IXASMEXJWVBGOW-UHFFFAOYSA-N -2 0 311.275 1.180 10 5 DDBERL O=C([O-])c1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1cc[nH]c1 ZINC000062823949 184254869 /nfs/dbraw/zinc/25/48/69/184254869.db2.gz GJBOYTLNMMVHSB-UHFFFAOYSA-N -2 0 311.275 1.422 10 5 DDBERL O=C([O-])c1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)C(F)(F)F ZINC000062823890 184254309 /nfs/dbraw/zinc/25/43/09/184254309.db2.gz IFQZJOYIMGMJGO-UHFFFAOYSA-N -2 0 314.197 1.555 10 5 DDBERL C[C@@H](C(=O)[O-])n1cc(C(=O)[O-])c(=O)c2ccc([N+](=O)[O-])cc21 ZINC000053994970 407176903 /nfs/dbraw/zinc/17/69/03/407176903.db2.gz LZJRHEPHEHACJF-LURJTMIESA-N -2 0 306.230 1.254 10 5 DDBERL COc1ncnc([N-][C@@](C)(C(=O)[O-])C(F)(F)F)c1[N+](=O)[O-] ZINC000094738549 193394152 /nfs/dbraw/zinc/39/41/52/193394152.db2.gz KMBOJHSHZHIYAM-QMMMGPOBSA-N -2 0 310.188 1.211 10 5 DDBERL CC(C)(C)S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1[N+](=O)[O-] ZINC000111071915 194388425 /nfs/dbraw/zinc/38/84/25/194388425.db2.gz GOARGJFSCLSVTM-UHFFFAOYSA-N -2 0 302.308 1.833 10 5 DDBERL CC(C)CS(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1[N+](=O)[O-] ZINC000083805492 192383753 /nfs/dbraw/zinc/38/37/53/192383753.db2.gz ZXBNPTUERULWKO-UHFFFAOYSA-N -2 0 302.308 1.691 10 5 DDBERL O=C([O-])c1cccnc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000006858646 181398631 /nfs/dbraw/zinc/39/86/31/181398631.db2.gz LEYVRQDLTPUTGH-UHFFFAOYSA-N -2 0 323.286 1.489 10 5 DDBERL O=C([O-])c1cccnc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000006858651 181398609 /nfs/dbraw/zinc/39/86/09/181398609.db2.gz HSCXXTPLZJELMK-UHFFFAOYSA-N -2 0 323.286 1.489 10 5 DDBERL O=C([O-])CC[C@H](NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)[O-] ZINC000001740263 406677837 /nfs/dbraw/zinc/67/78/37/406677837.db2.gz FOYSBWRPNRCPRI-KTROKBFUSA-N -2 0 322.273 1.042 10 5 DDBERL COc1ncnc([N-][C@](C)(C(=O)[O-])C(F)(F)F)c1[N+](=O)[O-] ZINC000094738548 193394136 /nfs/dbraw/zinc/39/41/36/193394136.db2.gz KMBOJHSHZHIYAM-MRVPVSSYSA-N -2 0 310.188 1.211 10 5 DDBERL Cc1noc([N-]S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)c1C ZINC000088245851 185243584 /nfs/dbraw/zinc/24/35/84/185243584.db2.gz HBWWSTSMPYRGOH-UHFFFAOYSA-N -2 0 313.291 1.706 10 5 DDBERL O=C([O-])c1cccnc1[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000006858695 181398774 /nfs/dbraw/zinc/39/87/74/181398774.db2.gz HGMYSOFXPCADFZ-UHFFFAOYSA-N -2 0 323.286 1.489 10 5 DDBERL CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)[O-] ZINC000020004322 352170074 /nfs/dbraw/zinc/17/00/74/352170074.db2.gz LABGATGESDQQHG-LDYMZIIASA-N -2 0 316.335 1.372 10 5 DDBERL CC[C@@H](C)[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)[O-] ZINC000020004328 352169826 /nfs/dbraw/zinc/16/98/26/352169826.db2.gz LABGATGESDQQHG-KCJUWKMLSA-N -2 0 316.335 1.372 10 5 DDBERL