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-])[C@H]1CS[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)[NH2+]1 ZINC000083237254 192367171 /nfs/dbraw/zinc/36/71/71/192367171.db2.gz JQYLQCWCUUOGKX-ZWNOBZJWSA-N 0 2 320.326 2.643 40 5 DFBBLN CC(C)N1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O ZINC000408962086 257225174 /nfs/dbraw/zinc/22/51/74/257225174.db2.gz GJIFIFDFZALCJX-WDZFZDKYSA-N 0 2 308.315 2.745 40 5 DFBBLN Cc1cccc(C)c1-n1c2ccccc2cc2c(=O)[nH]c(=O)nc1-2 ZINC000059484171 425898707 /nfs/dbraw/zinc/89/87/07/425898707.db2.gz JXXIJOMDWRQZIH-UHFFFAOYSA-N 0 2 317.348 2.796 40 5 DFBBLN O=[N+]([O-])C[C@@H](OCCCCCCO)C(Cl)(Cl)Cl ZINC000002031760 425589456 /nfs/dbraw/zinc/58/94/56/425589456.db2.gz BIMNXYOIXCLXHZ-MRVPVSSYSA-N 0 2 308.589 2.571 40 5 DFBBLN O=C1OC(c2ccccc2)=N/C1=C/c1ccc(O)c([N+](=O)[O-])c1 ZINC000033437944 425842129 /nfs/dbraw/zinc/84/21/29/425842129.db2.gz LIIZZPYRCATKCW-XYOKQWHBSA-N 0 2 310.265 2.645 40 5 DFBBLN O=[N+]([O-])c1ccc(Sc2nc(C(F)F)n[nH]2)c([N+](=O)[O-])c1 ZINC000216903611 426561642 /nfs/dbraw/zinc/56/16/42/426561642.db2.gz GQQFQVPCWRGJBE-UHFFFAOYSA-N 0 2 317.233 2.710 40 5 DFBBLN O=C(c1ccc([N+](=O)[O-])cc1O)N1CCc2ccc(F)cc21 ZINC000195567284 323283923 /nfs/dbraw/zinc/28/39/23/323283923.db2.gz QDBUADAGSKAQEE-UHFFFAOYSA-N 0 2 302.261 2.642 40 5 DFBBLN CC(C)N1C(=O)S/C(=C/c2cc([N+](=O)[O-])ccc2O)C1=O ZINC000409018276 257224178 /nfs/dbraw/zinc/22/41/78/257224178.db2.gz SVSLPTHRFAVACG-IZZDOVSWSA-N 0 2 308.315 2.745 40 5 DFBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cccc3ccccc23)[nH]1 ZINC000033926541 425842351 /nfs/dbraw/zinc/84/23/51/425842351.db2.gz LKJXKHFLDVGUOQ-HJWRWDBZSA-N 0 2 309.281 2.707 40 5 DFBBLN O=[N+]([O-])[C@@H]1C[C@H]1c1nc(-c2cc(Br)cs2)no1 ZINC000078774476 426185697 /nfs/dbraw/zinc/18/56/97/426185697.db2.gz LIPASYYTGKJUDX-PHDIDXHHSA-N 0 2 316.136 2.693 40 5 DFBBLN CCc1ccc(NS(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1 ZINC000005486013 181248668 /nfs/dbraw/zinc/24/86/68/181248668.db2.gz JBDDVIWMFUSRFW-UHFFFAOYSA-N 0 2 306.343 2.958 40 5 DFBBLN CCCCCC(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1O ZINC000036541853 425845980 /nfs/dbraw/zinc/84/59/80/425845980.db2.gz FQLXVOJGVUNPEH-UHFFFAOYSA-N 0 2 311.363 2.694 40 5 DFBBLN O=[N+]([O-])[C@H]1C[C@H]1c1nc(-c2cc(Br)cs2)no1 ZINC000078774473 426186163 /nfs/dbraw/zinc/18/61/63/426186163.db2.gz LIPASYYTGKJUDX-RITPCOANSA-N 0 2 316.136 2.693 40 5 DFBBLN O=[N+]([O-])[C@H]1C[C@@H]1c1nc(-c2cc(Br)cs2)no1 ZINC000078774475 426186301 /nfs/dbraw/zinc/18/63/01/426186301.db2.gz LIPASYYTGKJUDX-WDSKDSINSA-N 0 2 316.136 2.693 40 5 DFBBLN O=[N+]([O-])[C@@H]1C[C@@H]1c1nc(-c2cc(Br)cs2)no1 ZINC000078774478 426186082 /nfs/dbraw/zinc/18/60/82/426186082.db2.gz LIPASYYTGKJUDX-NTSWFWBYSA-N 0 2 316.136 2.693 40 5 DFBBLN CC(C)c1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1 ZINC000033406166 280589852 /nfs/dbraw/zinc/58/98/52/280589852.db2.gz HEBONQRXDWTYBH-YVMONPNESA-N 0 2 301.302 2.678 40 5 DFBBLN O=[N+]([O-])c1c(Nc2ccccn2)ncnc1Nc1ccccn1 ZINC000005391138 181237967 /nfs/dbraw/zinc/23/79/67/181237967.db2.gz ZNWNLMYGMUBKBC-UHFFFAOYSA-N 0 2 309.289 2.662 40 5 DFBBLN O=[N+]([O-])c1cc(Br)c(O)c(OC(F)(F)F)c1 ZINC000169800501 563899261 /nfs/dbraw/zinc/89/92/61/563899261.db2.gz ZQHUMRDXFMJFTP-UHFFFAOYSA-N 0 2 302.002 2.962 40 5 DFBBLN COc1ccc(Sc2nc(C(F)(F)F)n[nH]2)c([N+](=O)[O-])c1 ZINC000078406546 426169454 /nfs/dbraw/zinc/16/94/54/426169454.db2.gz IXBHULBEINBTMK-UHFFFAOYSA-N 0 2 320.252 2.892 40 5 DFBBLN O=C(C[C@@H]1OC(=O)c2ccccc21)c1cc([N+](=O)[O-])ccc1O ZINC000016740872 182059242 /nfs/dbraw/zinc/05/92/42/182059242.db2.gz JTNHXVBVDMACIT-HNNXBMFYSA-N 0 2 313.265 2.785 40 5 DFBBLN O=[N+]([O-])C[C@H](OCCCCCCO)C(Cl)(Cl)Cl ZINC000001557951 425582374 /nfs/dbraw/zinc/58/23/74/425582374.db2.gz BIMNXYOIXCLXHZ-QMMMGPOBSA-N 0 2 308.589 2.571 40 5 DFBBLN COc1ccc(C)cc1S(=O)(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000223254202 426586973 /nfs/dbraw/zinc/58/69/73/426586973.db2.gz NWKDXMNDKNNJPV-UHFFFAOYSA-N 0 2 322.342 2.713 40 5 DFBBLN O=C([O-])[C@@H]1CS[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)[NH2+]1 ZINC000083237252 192366302 /nfs/dbraw/zinc/36/63/02/192366302.db2.gz JQYLQCWCUUOGKX-GWCFXTLKSA-N 0 2 320.326 2.643 40 5 DFBBLN Cc1nc(Nc2ccccn2)nc(Nc2ccccn2)c1[N+](=O)[O-] ZINC000005360814 181234518 /nfs/dbraw/zinc/23/45/18/181234518.db2.gz RETONTNZTSMTNZ-UHFFFAOYSA-N 0 2 323.316 2.970 40 5 DFBBLN COc1cc(-c2nc3ccccc3c(=O)[nH]2)cc([N+](=O)[O-])c1O ZINC000575410884 430083754 /nfs/dbraw/zinc/08/37/54/430083754.db2.gz IZJORTXSCZVFQX-UHFFFAOYSA-N 0 2 313.269 2.625 40 5 DFBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cccc3ccccc23)[nH]1 ZINC000004817623 181156048 /nfs/dbraw/zinc/15/60/48/181156048.db2.gz LKJXKHFLDVGUOQ-CMDGGOBGSA-N 0 2 309.281 2.707 40 5 DFBBLN O=C([O-])[C@@H]1CS[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)[NH2+]1 ZINC000083237250 192367009 /nfs/dbraw/zinc/36/70/09/192367009.db2.gz JQYLQCWCUUOGKX-GXFFZTMASA-N 0 2 320.326 2.643 40 5 DFBBLN O=[N+]([O-])c1cnc(Nc2ccccn2)nc1Nc1ccccn1 ZINC000005337264 181231023 /nfs/dbraw/zinc/23/10/23/181231023.db2.gz IHHSIVSTIFKXLQ-UHFFFAOYSA-N 0 2 309.289 2.662 40 5 DFBBLN Cc1cccc(N(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000194624884 201263485 /nfs/dbraw/zinc/26/34/85/201263485.db2.gz AZONNTRCZQZGDL-UHFFFAOYSA-N 0 2 306.343 2.728 40 5 DFBBLN Cc1ccc(N(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000194623004 201263587 /nfs/dbraw/zinc/26/35/87/201263587.db2.gz WYTKJCSCPFDQQR-UHFFFAOYSA-N 0 2 306.343 2.728 40 5 DFBBLN O=C(C[C@H]1OC(=O)c2ccccc21)c1cc([N+](=O)[O-])ccc1O ZINC000016740873 182059485 /nfs/dbraw/zinc/05/94/85/182059485.db2.gz JTNHXVBVDMACIT-OAHLLOKOSA-N 0 2 313.265 2.785 40 5 DFBBLN COc1cc(-c2nc(-c3cccc([N+](=O)[O-])c3)n[nH]2)ccc1O ZINC000085384266 426250047 /nfs/dbraw/zinc/25/00/47/426250047.db2.gz BICYUPILNSIVEM-UHFFFAOYSA-N 0 2 312.285 2.761 40 5 DFBBLN COCc1cccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000026547305 425813127 /nfs/dbraw/zinc/81/31/27/425813127.db2.gz DPHDUNQQPPGDPE-UHFFFAOYSA-N 0 2 322.342 2.542 40 5 DFBBLN O=C([O-])[C@H]1CS[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)[NH2+]1 ZINC000083237257 192367303 /nfs/dbraw/zinc/36/73/03/192367303.db2.gz JQYLQCWCUUOGKX-MFKMUULPSA-N 0 2 320.326 2.643 40 5 DFBBLN CCOc1cccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000010112196 425697833 /nfs/dbraw/zinc/69/78/33/425697833.db2.gz HXSFWAZNHZWHIG-UHFFFAOYSA-N 0 2 322.342 2.794 40 5 DFBBLN O=[N+]([O-])c1cc(Br)cc(OC(F)(F)F)c1O ZINC000169800505 563899163 /nfs/dbraw/zinc/89/91/63/563899163.db2.gz QTWVHINETJXMEZ-UHFFFAOYSA-N 0 2 302.002 2.962 40 5 DFBBLN Cc1nc(Nc2ccccn2)c([N+](=O)[O-])c(Nc2ccccn2)n1 ZINC000005390720 181238157 /nfs/dbraw/zinc/23/81/57/181238157.db2.gz ODGJGVVEUCLBCM-UHFFFAOYSA-N 0 2 323.316 2.970 40 5 DFBBLN CN1C(=O)S/C(=C\c2cc(Cl)cc([N+](=O)[O-])c2O)C1=O ZINC000408808713 257226737 /nfs/dbraw/zinc/22/67/37/257226737.db2.gz FHUBBDLLOVZIDC-BAQGIRSFSA-N 0 2 314.706 2.620 40 5 DFBBLN COc1cc([N+](=O)[O-])ccc1Sc1nc(C(F)(F)F)n[nH]1 ZINC000078406582 426169677 /nfs/dbraw/zinc/16/96/77/426169677.db2.gz GELKMLUORYOWGA-UHFFFAOYSA-N 0 2 320.252 2.892 40 5 DFBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc3ccccc3c2)[nH]1 ZINC000033620026 398546346 /nfs/dbraw/zinc/54/63/46/398546346.db2.gz VYABZHHAVIWURU-SOFGYWHQSA-N 0 2 309.281 2.707 40 5 DFBBLN Cc1ccc(C2=N/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C(=O)O2)cc1 ZINC000059484462 184138913 /nfs/dbraw/zinc/13/89/13/184138913.db2.gz INFSGQYMJXHZLO-JYRVWZFOSA-N 0 2 324.292 2.953 40 5 DFBBLN O=c1[nH]nc(SCc2ccc([N+](=O)[O-])cc2C(F)(F)F)[nH]1 ZINC000194639221 201266533 /nfs/dbraw/zinc/26/65/33/201266533.db2.gz LGSFIRXSJOIBAY-UHFFFAOYSA-N 0 2 320.252 2.730 40 5 DFBBLN CC(C)N1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2O)C1=O ZINC000409018079 257224257 /nfs/dbraw/zinc/22/42/57/257224257.db2.gz QPWAOHBTEJHGGT-UXBLZVDNSA-N 0 2 308.315 2.745 40 5 DFBBLN O=c1nc2n(-c3ccccc3Cl)c3ccccc3cc-2c(=O)[nH]1 ZINC000059484169 425898699 /nfs/dbraw/zinc/89/86/99/425898699.db2.gz BZSKGMDUZZJJBH-UHFFFAOYSA-N 0 2 323.739 2.832 40 5 DFBBLN O=c1c(Oc2ccc([N+](=O)[O-])cc2)coc2cc(O)cc(O)c12 ZINC000011865789 425714800 /nfs/dbraw/zinc/71/48/00/425714800.db2.gz GUJUJIHIYJHVQC-UHFFFAOYSA-N 0 2 315.237 2.905 40 5 DFBBLN