smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)CC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)C(=O)[O-] ZINC001602861266 971719673 /nfs/dbraw/zinc/71/96/73/971719673.db2.gz PJQZHTLMQYUGPH-LLVKDONJSA-N -1 2 324.333 2.310 20 5 DEBDLM O=C([O-])C1(CNC(=O)c2ccc([N+](=O)[O-])cc2O)CCCCC1 ZINC001601470762 1077399717 /nfs/dbraw/zinc/39/97/17/1077399717.db2.gz AKWLGGPMLQCGKR-UHFFFAOYSA-N -1 2 322.317 2.065 20 5 DEBDLM O=C([O-])C1(C(=O)Nc2cc([N+](=O)[O-])ccc2O)CC2(CCC2)C1 ZINC001601704427 1077437480 /nfs/dbraw/zinc/43/74/80/1077437480.db2.gz OCCCRNHHCOLXMT-UHFFFAOYSA-N -1 2 320.301 2.274 20 5 DEBDLM O=C([O-])C1(CC(=O)Nc2cc([N+](=O)[O-])ccc2O)CCCC1 ZINC000013469618 401799927 /nfs/dbraw/zinc/79/99/27/401799927.db2.gz OTRFFXYPPSQOGH-UHFFFAOYSA-N -1 2 308.290 2.274 20 5 DEBDLM O=C([O-])CC[C@@H]1CCCCN1C(=O)c1ccc([N+](=O)[O-])cc1O ZINC001611426020 971046861 /nfs/dbraw/zinc/04/68/61/971046861.db2.gz OVGFHQWAFAIWFN-JTQLQIEISA-N -1 2 322.317 2.160 20 5 DEBDLM O=C([O-])Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])c(O)c2)c1 ZINC000579279243 356951377 /nfs/dbraw/zinc/95/13/77/356951377.db2.gz BTXRSAOTQKJDGX-UHFFFAOYSA-N -1 2 316.269 2.180 20 5 DEBDLM O=C([O-])[C@@]1(C(=O)Nc2cc([N+](=O)[O-])ccc2O)CC=CCC1 ZINC000593921191 358173187 /nfs/dbraw/zinc/17/31/87/358173187.db2.gz RNRUAIQJHHRGTJ-AWEZNQCLSA-N -1 2 306.274 2.050 20 5 DEBDLM O=C([O-])Cc1ccccc1NC(=O)c1ccc(O)c([N+](=O)[O-])c1 ZINC000436846184 405150998 /nfs/dbraw/zinc/15/09/98/405150998.db2.gz WUFKNDZDXMUTPP-UHFFFAOYSA-N -1 2 316.269 2.180 20 5 DEBDLM O=C([O-])c1ccc(/C=C\C(=O)Nc2cc([N+](=O)[O-])ccc2O)o1 ZINC001594673474 956636739 /nfs/dbraw/zinc/63/67/39/956636739.db2.gz GRYHMGGGEVDEQP-UTCJRWHESA-N -1 2 318.241 2.244 20 5 DEBDLM O=C([O-])C1(C(=O)Nc2cc([N+](=O)[O-])ccc2O)CCCCC1 ZINC001605934939 972868386 /nfs/dbraw/zinc/86/83/86/972868386.db2.gz SFERHFLIAWORHH-UHFFFAOYSA-N -1 2 308.290 2.274 20 5 DEBDLM CC(C)(C)[N@@H+]1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2O)CC1 ZINC000547793033 406447546 /nfs/dbraw/zinc/44/75/46/406447546.db2.gz SLJSGFXFJOTLOW-UHFFFAOYSA-N -1 2 321.377 2.247 20 5 DEBDLM C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3C[C@H]3[N+](=O)[O-])c2C(=O)[O-])C1 ZINC001589363569 954171788 /nfs/dbraw/zinc/17/17/88/954171788.db2.gz KFGDCBTUSAUQHU-FTLITQJKSA-N -1 2 324.358 2.175 20 5 DEBDLM Cc1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)oc1C(=O)[O-] ZINC001600098156 1077136450 /nfs/dbraw/zinc/13/64/50/1077136450.db2.gz HHQOVSWPCCRCCD-UHFFFAOYSA-N -1 2 306.230 2.152 20 5 DEBDLM Cc1coc(CC(=O)[O-])c1C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC001610543149 1078038385 /nfs/dbraw/zinc/03/83/85/1078038385.db2.gz PCSLMGCWOUETSQ-UHFFFAOYSA-N -1 2 320.257 2.081 20 5 DEBDLM O=C([O-])[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1O)C1CCCC1 ZINC000595987372 358590822 /nfs/dbraw/zinc/59/08/22/358590822.db2.gz UROPWASQUWHLNP-GFCCVEGCSA-N -1 2 308.290 2.130 20 5 DEBDLM O=C([O-])c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1 ZINC000821545920 598158798 /nfs/dbraw/zinc/15/87/98/598158798.db2.gz LZRIKVQLFXBHSI-UHFFFAOYSA-N -1 2 302.242 2.251 20 5 DEBDLM O=C([O-])[C@]1(C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)CC=CCC1 ZINC001594870674 1077056470 /nfs/dbraw/zinc/05/64/70/1077056470.db2.gz VLZLVYCJVHVSAQ-CQSZACIVSA-N -1 2 306.274 2.050 20 5 DEBDLM CO[C@@H]1[C@H]2C[C@H]3C[N@@H+](Cc4cc(O)ccc4[N+](=O)[O-])[C@H]1[C@H]3C2 ZINC000339192105 294038288 /nfs/dbraw/zinc/03/82/88/294038288.db2.gz KLUVPGDCARFQNI-VSGLDEAGSA-N -1 2 304.346 2.156 20 5 DEBDLM O=C([O-])CC1(NC(=O)c2ccc([N+](=O)[O-])cc2O)CCCCC1 ZINC001606081296 973239841 /nfs/dbraw/zinc/23/98/41/973239841.db2.gz KCFNQDGDBNZGDM-UHFFFAOYSA-N -1 2 322.317 2.208 20 5 DEBDLM O=C([O-])C1(CNC(=O)c2cc(O)ccc2[N+](=O)[O-])CCCCC1 ZINC001610689429 1078063383 /nfs/dbraw/zinc/06/33/83/1078063383.db2.gz XTXFAPMDHSTFAA-UHFFFAOYSA-N -1 2 322.317 2.065 20 5 DEBDLM COc1cccc(C(=O)Nc2n[nH]c(C3CCC3)n2)c1[N+](=O)[O-] ZINC000192897512 225145257 /nfs/dbraw/zinc/14/52/57/225145257.db2.gz KAVJBNPGZBOGBF-UHFFFAOYSA-N -1 2 317.305 2.241 20 5 DEBDLM Cn1ccnc1[C@H]1CCC[N@H+](Cc2cc(O)ccc2[N+](=O)[O-])C1 ZINC000339130289 636771260 /nfs/dbraw/zinc/77/12/60/636771260.db2.gz MCRDHCDNTTUGTE-LBPRGKRZSA-N -1 2 316.361 2.414 20 5 DEBDLM O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cc([N+](=O)[O-])ccc1[O-] ZINC000779677961 642524915 /nfs/dbraw/zinc/52/49/15/642524915.db2.gz ZFSMIUNZGIDFBD-UHFFFAOYSA-N -1 2 319.229 2.167 20 5 DEBDLM O=C(Nc1cc([N+](=O)[O-])ccc1O)[C@@H]1CC[C@@H]2CCCC[N@H+]21 ZINC000901218746 642599362 /nfs/dbraw/zinc/59/93/62/642599362.db2.gz VFWNKDAGMCRDDJ-GWCFXTLKSA-N -1 2 305.334 2.256 20 5 DEBDLM CC(C)(C)c1nc(=NC(=O)c2ccc([N+](=O)[O-])cc2[O-])s[nH]1 ZINC000436979890 405173781 /nfs/dbraw/zinc/17/37/81/405173781.db2.gz NLDRAANPPLKGHN-UHFFFAOYSA-N -1 2 322.346 2.124 20 5 DEBDLM CC1(C)C(C)(C)C1(C(=O)[O-])C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC001603312860 972611539 /nfs/dbraw/zinc/61/15/39/972611539.db2.gz TVQQNVHOSUPLTJ-UHFFFAOYSA-N -1 2 322.317 2.376 20 5 DEBDLM Cc1coc(CC(=O)[O-])c1C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC001600642554 1077239782 /nfs/dbraw/zinc/23/97/82/1077239782.db2.gz JMGWSZKZVYYHIE-UHFFFAOYSA-N -1 2 320.257 2.081 20 5 DEBDLM CC(=O)c1ccc(O)c(NC(=O)c2ccc([N+](=O)[O-])c([O-])c2)c1 ZINC000436677504 405122730 /nfs/dbraw/zinc/12/27/30/405122730.db2.gz CZUQVPWASXVZDH-UHFFFAOYSA-N -1 2 316.269 2.461 20 5 DEBDLM O=C([O-])CC[C@H]1CCCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)C1 ZINC000262941917 304063664 /nfs/dbraw/zinc/06/36/64/304063664.db2.gz CKICJDKKKIPKML-SNVBAGLBSA-N -1 2 322.317 2.017 20 5 DEBDLM Cc1[nH]c(C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)c(C)c1C(=O)[O-] ZINC001599954394 985662112 /nfs/dbraw/zinc/66/21/12/985662112.db2.gz CZYYVNREZQBKDL-UHFFFAOYSA-N -1 2 319.273 2.196 20 5 DEBDLM O=C([O-])CCC1CCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)CC1 ZINC000595282889 358411896 /nfs/dbraw/zinc/41/18/96/358411896.db2.gz RRHOKGZNCLVFRL-UHFFFAOYSA-N -1 2 322.317 2.017 20 5 DEBDLM O=C([O-])NC1(C(=O)Nc2cc([N+](=O)[O-])ccc2O)CCCCC1 ZINC000834154141 605712669 /nfs/dbraw/zinc/71/26/69/605712669.db2.gz OVSKEUOHGQPMMG-UHFFFAOYSA-N -1 2 323.305 2.209 20 5 DEBDLM O=C([O-])CC[C@@H]1CCCN(C(=O)c2cc(O)ccc2[N+](=O)[O-])C1 ZINC001595015242 1077057951 /nfs/dbraw/zinc/05/79/51/1077057951.db2.gz PFQTXURVTFDKMA-JTQLQIEISA-N -1 2 322.317 2.017 20 5 DEBDLM Cc1cc(C(=O)[O-])oc1C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC001600133369 1077143486 /nfs/dbraw/zinc/14/34/86/1077143486.db2.gz YWJCLYBMWFMUEC-UHFFFAOYSA-N -1 2 306.230 2.152 20 5 DEBDLM O=C([O-])c1cc(F)cc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)c1 ZINC001602271215 1077539127 /nfs/dbraw/zinc/53/91/27/1077539127.db2.gz IAMYLRNNFXQDSK-UHFFFAOYSA-N -1 2 320.232 2.390 20 5 DEBDLM C[N@@H+]1CCCC(C)(C)[C@H]1CNC(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000344705395 404318589 /nfs/dbraw/zinc/31/85/89/404318589.db2.gz MNTIMEPSYYKTDG-CQSZACIVSA-N -1 2 321.377 2.151 20 5 DEBDLM O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000755617493 639569691 /nfs/dbraw/zinc/56/96/91/639569691.db2.gz ZPTRZOJSYDHJGP-UHFFFAOYSA-N -1 2 319.229 2.167 20 5 DEBDLM O=C([O-])Cc1cccc(NC(=O)c2cc(O)ccc2[N+](=O)[O-])c1 ZINC001595132628 979557684 /nfs/dbraw/zinc/55/76/84/979557684.db2.gz AJXAVIGEMZHDLP-UHFFFAOYSA-N -1 2 316.269 2.180 20 5 DEBDLM O=C(Nc1ccc(O)c([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1[O-] ZINC000753975695 639368486 /nfs/dbraw/zinc/36/84/86/639368486.db2.gz HJTCORUTGPTGRJ-UHFFFAOYSA-N -1 2 319.229 2.167 20 5 DEBDLM O=C([O-])C1(NC(=O)c2ccc([N+](=O)[O-])cc2O)CCCCCC1 ZINC001610683830 1078062704 /nfs/dbraw/zinc/06/27/04/1078062704.db2.gz PHGNBEMOYWYHPK-UHFFFAOYSA-N -1 2 322.317 2.208 20 5 DEBDLM O=C([O-])C1CCC(C(=O)Nc2cc([N+](=O)[O-])ccc2O)CC1 ZINC000833772270 604819049 /nfs/dbraw/zinc/81/90/49/604819049.db2.gz NQYZFUGNWXARCU-UHFFFAOYSA-N -1 2 308.290 2.130 20 5 DEBDLM O=C([O-])CC[C@H]1CCCCN1C(=O)c1ccc([N+](=O)[O-])cc1O ZINC001611426021 971047410 /nfs/dbraw/zinc/04/74/10/971047410.db2.gz OVGFHQWAFAIWFN-SNVBAGLBSA-N -1 2 322.317 2.160 20 5 DEBDLM O=C([O-])c1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2O)c1 ZINC001608935062 1077724297 /nfs/dbraw/zinc/72/42/97/1077724297.db2.gz DUGCHHACKDPAHA-UHFFFAOYSA-N -1 2 302.242 2.251 20 5 DEBDLM CC(C)(C)c1nc(=NC(=O)c2cc([N+](=O)[O-])ccc2[O-])s[nH]1 ZINC000436969977 405171052 /nfs/dbraw/zinc/17/10/52/405171052.db2.gz JZWLSKVOOJDKRG-UHFFFAOYSA-N -1 2 322.346 2.124 20 5 DEBDLM O=C([O-])NC1CCC(C(=O)Nc2cc([N+](=O)[O-])ccc2O)CC1 ZINC000834167621 605712603 /nfs/dbraw/zinc/71/26/03/605712603.db2.gz CQEVIDWGFLPYPM-UHFFFAOYSA-N -1 2 323.305 2.065 20 5 DEBDLM O=C([O-])/C=C\c1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)co1 ZINC001594967865 955075316 /nfs/dbraw/zinc/07/53/16/955075316.db2.gz HALSOHHASYXQEE-RQOWECAXSA-N -1 2 318.241 2.244 20 5 DEBDLM O=C([O-])c1ccccc1C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000001511785 956862959 /nfs/dbraw/zinc/86/29/59/956862959.db2.gz KFWFOZBUJYFOJX-UHFFFAOYSA-N -1 2 302.242 2.251 20 5 DEBDLM C[C@H]1CC[C@@](NC(=O)c2ccc([N+](=O)[O-])cc2O)(C(=O)[O-])CC1 ZINC001599907528 984941955 /nfs/dbraw/zinc/94/19/55/984941955.db2.gz GPMIIOXLWMRCFF-AZKDTHOKSA-N -1 2 322.317 2.064 20 5 DEBDLM O=C(N[C@H]1CC[N@@H+](C2CCCC2)C1)c1ccc([N+](=O)[O-])cc1O ZINC000364384179 404374885 /nfs/dbraw/zinc/37/48/85/404374885.db2.gz LQIFMUUPZFIYQW-NSHDSACASA-N -1 2 319.361 2.047 20 5 DEBDLM CC(C)(C)CC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)C(=O)[O-] ZINC001602861267 971719604 /nfs/dbraw/zinc/71/96/04/971719604.db2.gz PJQZHTLMQYUGPH-NSHDSACASA-N -1 2 324.333 2.310 20 5 DEBDLM O=C([O-])c1cccc(C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)c1 ZINC001595241790 949462857 /nfs/dbraw/zinc/46/28/57/949462857.db2.gz BDMTXGBWMZFRJH-UHFFFAOYSA-N -1 2 302.242 2.251 20 5 DEBDLM O=C([O-])N[C@@H]1CCC[C@H](C(=O)Nc2cc([N+](=O)[O-])ccc2O)C1 ZINC000834170929 605712637 /nfs/dbraw/zinc/71/26/37/605712637.db2.gz WLMIKPMOYBNVLG-DTWKUNHWSA-N -1 2 323.305 2.065 20 5 DEBDLM O=C([O-])c1ccc(C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)c(F)c1 ZINC001602324978 1069605479 /nfs/dbraw/zinc/60/54/79/1069605479.db2.gz GSAHUTVEPQLBRS-UHFFFAOYSA-N -1 2 320.232 2.390 20 5 DEBDLM O=C(Nc1cc([N+](=O)[O-])ccc1[O-])c1ccc([N+](=O)[O-])cc1O ZINC000773496626 641787140 /nfs/dbraw/zinc/78/71/40/641787140.db2.gz LNPOFIYDIYHCFG-UHFFFAOYSA-N -1 2 319.229 2.167 20 5 DEBDLM O=C([O-])Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2O)cc1 ZINC001602126512 1077511853 /nfs/dbraw/zinc/51/18/53/1077511853.db2.gz SYUKPKLEZFKREI-UHFFFAOYSA-N -1 2 316.269 2.180 20 5 DEBDLM O=C([O-])CC[C@@H]1CCCCN1C(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000263225430 304059576 /nfs/dbraw/zinc/05/95/76/304059576.db2.gz ZXZFUMMMGYULDK-NSHDSACASA-N -1 2 322.317 2.160 20 5 DEBDLM CC(C)(C)c1nc(=NC(=O)c2cccc([N+](=O)[O-])c2[O-])s[nH]1 ZINC000436774683 405137070 /nfs/dbraw/zinc/13/70/70/405137070.db2.gz BRUDTWBRRBVJCS-UHFFFAOYSA-N -1 2 322.346 2.124 20 5 DEBDLM O=C([O-])c1cc(NC(=O)c2ccccc2O)cc([N+](=O)[O-])c1 ZINC000833300468 600975185 /nfs/dbraw/zinc/97/51/85/600975185.db2.gz OIDCRINQBXBJLM-UHFFFAOYSA-N -1 2 302.242 2.251 20 5 DEBDLM O=C([O-])[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1O)C1CCCC1 ZINC000595987373 358590775 /nfs/dbraw/zinc/59/07/75/358590775.db2.gz UROPWASQUWHLNP-LBPRGKRZSA-N -1 2 308.290 2.130 20 5 DEBDLM O=C([O-])Cc1cccc(NC(=O)c2ccc(O)c([N+](=O)[O-])c2)c1 ZINC000571241020 406494892 /nfs/dbraw/zinc/49/48/92/406494892.db2.gz UBEWWKPMLJPNPE-UHFFFAOYSA-N -1 2 316.269 2.180 20 5 DEBDLM O=C([O-])CN(C(=O)c1ccc([N+](=O)[O-])cc1O)c1ccccc1 ZINC001595068272 951577418 /nfs/dbraw/zinc/57/74/18/951577418.db2.gz MNZMAXAKGVHRFS-UHFFFAOYSA-N -1 2 316.269 2.032 20 5 DEBDLM O=C([O-])N[C@H]1CCC[C@@H](C(=O)Nc2cc([N+](=O)[O-])ccc2O)C1 ZINC000834170927 605712742 /nfs/dbraw/zinc/71/27/42/605712742.db2.gz WLMIKPMOYBNVLG-BDAKNGLRSA-N -1 2 323.305 2.065 20 5 DEBDLM O=C([O-])CC[C@@H]1CCCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)C1 ZINC000262941916 145312762 /nfs/dbraw/zinc/31/27/62/145312762.db2.gz CKICJDKKKIPKML-JTQLQIEISA-N -1 2 322.317 2.017 20 5 DEBDLM O=C([O-])/C=C/c1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)co1 ZINC001594967864 955074767 /nfs/dbraw/zinc/07/47/67/955074767.db2.gz HALSOHHASYXQEE-DUXPYHPUSA-N -1 2 318.241 2.244 20 5 DEBDLM O=C([O-])c1cccc(NC(=O)c2cc(O)ccc2[N+](=O)[O-])c1 ZINC001610849396 1078086129 /nfs/dbraw/zinc/08/61/29/1078086129.db2.gz SJKWWALAOYLMIB-UHFFFAOYSA-N -1 2 302.242 2.251 20 5 DEBDLM O=C([O-])c1cc(NC(=O)c2cc(O)ccc2[N+](=O)[O-])ccc1F ZINC001602284462 1077542051 /nfs/dbraw/zinc/54/20/51/1077542051.db2.gz FTXSDMVZXYFSRA-UHFFFAOYSA-N -1 2 320.232 2.390 20 5 DEBDLM O=C([O-])[C@H]1CC[C@H](C(=O)Nc2cc([N+](=O)[O-])ccc2O)CC1 ZINC001610805282 1078078974 /nfs/dbraw/zinc/07/89/74/1078078974.db2.gz NQYZFUGNWXARCU-KYZUINATSA-N -1 2 308.290 2.130 20 5 DEBDLM O=C([O-])CC1(NC(=O)c2ccc([N+](=O)[O-])c(O)c2)CCCCC1 ZINC000596000285 358592039 /nfs/dbraw/zinc/59/20/39/358592039.db2.gz VYUBLJGOJZQNMS-UHFFFAOYSA-N -1 2 322.317 2.208 20 5 DEBDLM O=C([O-])c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)c(F)c1 ZINC001602324314 1069605507 /nfs/dbraw/zinc/60/55/07/1069605507.db2.gz PVILDRDXXHZBKS-UHFFFAOYSA-N -1 2 320.232 2.390 20 5 DEBDLM O=C(Nc1ccc([O-])c([N+](=O)[O-])c1)c1cc(O)cc([N+](=O)[O-])c1 ZINC000776200611 642142932 /nfs/dbraw/zinc/14/29/32/642142932.db2.gz VLZJGFIAGVUPHR-UHFFFAOYSA-N -1 2 319.229 2.167 20 5 DEBDLM O=C(Nc1cc([N+](=O)[O-])ccc1O)[C@H]1CC[C@@H]2CCCC[N@@H+]12 ZINC000901218747 642598932 /nfs/dbraw/zinc/59/89/32/642598932.db2.gz VFWNKDAGMCRDDJ-GXFFZTMASA-N -1 2 305.334 2.256 20 5 DEBDLM O=C([O-])Cc1ccc(NC(=O)c2cc(O)ccc2[N+](=O)[O-])cc1 ZINC001610793399 1078077231 /nfs/dbraw/zinc/07/72/31/1078077231.db2.gz ULQNYOXIKZZTCM-UHFFFAOYSA-N -1 2 316.269 2.180 20 5 DEBDLM O=C([O-])CC[C@H]1CCCN(C(=O)c2cc(O)ccc2[N+](=O)[O-])C1 ZINC001595015243 1077058212 /nfs/dbraw/zinc/05/82/12/1077058212.db2.gz PFQTXURVTFDKMA-SNVBAGLBSA-N -1 2 322.317 2.017 20 5 DEBDLM O=C([O-])c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2O)ccc1F ZINC001601604040 1077417028 /nfs/dbraw/zinc/41/70/28/1077417028.db2.gz JSXYQHAZXNDKJN-UHFFFAOYSA-N -1 2 320.232 2.390 20 5 DEBDLM O=C([O-])CC1(CC(=O)Nc2cc([N+](=O)[O-])ccc2O)CCC1 ZINC000591531354 357733308 /nfs/dbraw/zinc/73/33/08/357733308.db2.gz USNSPXFUGIGZSR-UHFFFAOYSA-N -1 2 308.290 2.274 20 5 DEBDLM O=C([O-])N1CCC(CC(=O)Nc2cc([N+](=O)[O-])ccc2O)CC1 ZINC000833987437 605569732 /nfs/dbraw/zinc/56/97/32/605569732.db2.gz HIBUPFMBQPIUHJ-UHFFFAOYSA-N -1 2 323.305 2.019 20 5 DEBDLM O=C([O-])N1CCC[C@H]1CCC(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000833999050 605712013 /nfs/dbraw/zinc/71/20/13/605712013.db2.gz YMWDRTHULSKEJU-VIFPVBQESA-N -1 2 323.305 2.162 20 5 DEBDLM O=C([O-])NCC1(C(=O)Nc2cc([N+](=O)[O-])ccc2O)CCCC1 ZINC000834206576 605712821 /nfs/dbraw/zinc/71/28/21/605712821.db2.gz KZEHMZMETGZKQY-UHFFFAOYSA-N -1 2 323.305 2.067 20 5 DEBDLM O=C([O-])C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)C1CCCC1 ZINC001601904930 1077473855 /nfs/dbraw/zinc/47/38/55/1077473855.db2.gz GSQORJJSGYTLDA-LBPRGKRZSA-N -1 2 322.317 2.064 20 5 DEBDLM Cc1[nH+]ccn1CCC[N@@H+](C)Cc1cc(O)ccc1[N+](=O)[O-] ZINC000339042832 403333167 /nfs/dbraw/zinc/33/31/67/403333167.db2.gz BTQWCIOGLQWJEG-UHFFFAOYSA-N -1 2 304.350 2.327 20 5 DEBDLM C[N@@H+]1CCCC(C)(C)[C@@H]1CNC(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000344705394 404318288 /nfs/dbraw/zinc/31/82/88/404318288.db2.gz MNTIMEPSYYKTDG-AWEZNQCLSA-N -1 2 321.377 2.151 20 5 DEBDLM Cc1nc(NC(=O)c2cc(O)ccc2[N+](=O)[O-])sc1C(=O)[O-] ZINC001600712518 1077255039 /nfs/dbraw/zinc/25/50/39/1077255039.db2.gz BHHIEFOKIHNEIT-UHFFFAOYSA-N -1 2 323.286 2.016 20 5 DEBDLM O=C(Nc1cc([N+](=O)[O-])ccc1O)[C@H]1CC[C@H]2CCCC[N@H+]21 ZINC000901218749 642599058 /nfs/dbraw/zinc/59/90/58/642599058.db2.gz VFWNKDAGMCRDDJ-ZWNOBZJWSA-N -1 2 305.334 2.256 20 5 DEBDLM Cc1oc(C(=O)[O-])cc1C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC001608034074 1077581199 /nfs/dbraw/zinc/58/11/99/1077581199.db2.gz PSXUMKZZSOFCTK-UHFFFAOYSA-N -1 2 306.230 2.152 20 5 DEBDLM O=C([O-])c1ccc(/C=C/C(=O)Nc2cc([N+](=O)[O-])ccc2O)o1 ZINC001594673475 956636758 /nfs/dbraw/zinc/63/67/58/956636758.db2.gz GRYHMGGGEVDEQP-ZZXKWVIFSA-N -1 2 318.241 2.244 20 5 DEBDLM O=C([O-])c1cccc(CC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)c1 ZINC001610676242 1078061915 /nfs/dbraw/zinc/06/19/15/1078061915.db2.gz VHJQKJJXROITMY-UHFFFAOYSA-N -1 2 316.269 2.180 20 5 DEBDLM O=C([O-])[C@H]1CC[C@H](C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)CC1 ZINC001602215970 1077527790 /nfs/dbraw/zinc/52/77/90/1077527790.db2.gz RDUNZWFLKVHAID-KYZUINATSA-N -1 2 308.290 2.130 20 5 DEBDLM O=C([O-])N[C@H]1CCC[C@H](C(=O)Nc2cc([N+](=O)[O-])ccc2O)C1 ZINC000834170931 605713025 /nfs/dbraw/zinc/71/30/25/605713025.db2.gz WLMIKPMOYBNVLG-IUCAKERBSA-N -1 2 323.305 2.065 20 5 DEBDLM O=C([O-])[C@]1(C(=O)Nc2cc([N+](=O)[O-])ccc2O)CC=CCC1 ZINC000593921202 358172967 /nfs/dbraw/zinc/17/29/67/358172967.db2.gz RNRUAIQJHHRGTJ-CQSZACIVSA-N -1 2 306.274 2.050 20 5 DEBDLM O=C([O-])N[C@@H]1CCC[C@@H](C(=O)Nc2cc([N+](=O)[O-])ccc2O)C1 ZINC000834170933 605713110 /nfs/dbraw/zinc/71/31/10/605713110.db2.gz WLMIKPMOYBNVLG-RKDXNWHRSA-N -1 2 323.305 2.065 20 5 DEBDLM O=C(Nc1ccc(O)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])c([O-])c1 ZINC000776199587 642142901 /nfs/dbraw/zinc/14/29/01/642142901.db2.gz HXZCPWCSDPFHSC-UHFFFAOYSA-N -1 2 319.229 2.167 20 5 DEBDLM O=C([O-])Cc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1O ZINC001595136959 952059848 /nfs/dbraw/zinc/05/98/48/952059848.db2.gz IWSMTYUIVCAXMG-UHFFFAOYSA-N -1 2 316.269 2.180 20 5 DEBDLM O=C([O-])C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)C1CCCC1 ZINC001601904929 1077473859 /nfs/dbraw/zinc/47/38/59/1077473859.db2.gz GSQORJJSGYTLDA-GFCCVEGCSA-N -1 2 322.317 2.064 20 5 DEBDLM CC(C)(C)CC[C@@H](NC(=O)c1ccc([N+](=O)[O-])c(O)c1)C(=O)[O-] ZINC000449148687 240125746 /nfs/dbraw/zinc/12/57/46/240125746.db2.gz UNHAVBTWQJCIOR-SNVBAGLBSA-N -1 2 324.333 2.310 20 5 DEBDLM C[C@H]1CCc2c(sc(NC(=O)[C@@H]3C[C@H]3[N+](=O)[O-])c2C(=O)[O-])C1 ZINC001589363571 954171922 /nfs/dbraw/zinc/17/19/22/954171922.db2.gz KFGDCBTUSAUQHU-NBEYISGCSA-N -1 2 324.358 2.175 20 5 DEBDLM O=C([O-])C12CCC(C(=O)Nc3cc([N+](=O)[O-])ccc3O)(CC1)C2 ZINC001601732358 1077442359 /nfs/dbraw/zinc/44/23/59/1077442359.db2.gz ACONZIUXIKCDSH-UHFFFAOYSA-N -1 2 320.301 2.274 20 5 DEBDLM O=C([O-])c1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)c1 ZINC000821550400 598158738 /nfs/dbraw/zinc/15/87/38/598158738.db2.gz CXJUUWKCHVLFOM-UHFFFAOYSA-N -1 2 302.242 2.251 20 5 DEBDLM O=C(Nc1cc([N+](=O)[O-])ccc1[O-])c1cc(O)cc([N+](=O)[O-])c1 ZINC000773497156 641786737 /nfs/dbraw/zinc/78/67/37/641786737.db2.gz QZKOABYQRJVKQE-UHFFFAOYSA-N -1 2 319.229 2.167 20 5 DEBDLM O=C(N[C@@H]1CC[N@@H+](C2CCCC2)C1)c1ccc([N+](=O)[O-])cc1O ZINC000364384178 404374609 /nfs/dbraw/zinc/37/46/09/404374609.db2.gz LQIFMUUPZFIYQW-LLVKDONJSA-N -1 2 319.361 2.047 20 5 DEBDLM O=C([O-])c1ccc(NC(=O)c2cc(O)ccc2[N+](=O)[O-])cc1F ZINC001602380212 1069624431 /nfs/dbraw/zinc/62/44/31/1069624431.db2.gz HPASGOJIQRNAPI-UHFFFAOYSA-N -1 2 320.232 2.390 20 5 DEBDLM O=C([O-])c1cc(NC(=O)c2ccc(F)nc2)cc([N+](=O)[O-])c1 ZINC000833300456 600975151 /nfs/dbraw/zinc/97/51/51/600975151.db2.gz OATVNJYONIZMPH-UHFFFAOYSA-N -1 2 305.221 2.079 20 5 DEBDLM O=C([O-])CC[C@H]1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2O)C1 ZINC001611426093 971048921 /nfs/dbraw/zinc/04/89/21/971048921.db2.gz TUCDBCHIUOXZNH-SNVBAGLBSA-N -1 2 322.317 2.017 20 5 DEBDLM CC[C@]1(C(=O)[O-])CCCN(C(=O)c2ccc([N+](=O)[O-])cc2O)C1 ZINC001589604998 949239131 /nfs/dbraw/zinc/23/91/31/949239131.db2.gz ZZHVZFHKQBBSEA-HNNXBMFYSA-N -1 2 322.317 2.017 20 5 DEBDLM O=C([O-])Cc1sccc1C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC001602157892 1077517580 /nfs/dbraw/zinc/51/75/80/1077517580.db2.gz CYDWQGOTADIFOA-UHFFFAOYSA-N -1 2 322.298 2.241 20 5 DEBDLM O=C([O-])CN(C(=O)c1ccc(O)c([N+](=O)[O-])c1)c1ccccc1 ZINC000436842719 405150733 /nfs/dbraw/zinc/15/07/33/405150733.db2.gz FEWBKSUCNJSFTQ-UHFFFAOYSA-N -1 2 316.269 2.032 20 5 DEBDLM CC[C@@]1(C(=O)[O-])CCCN(C(=O)c2ccc([N+](=O)[O-])cc2O)C1 ZINC001589605000 949239809 /nfs/dbraw/zinc/23/98/09/949239809.db2.gz ZZHVZFHKQBBSEA-OAHLLOKOSA-N -1 2 322.317 2.017 20 5 DEBDLM O=C([O-])c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1F ZINC001601591164 1077415106 /nfs/dbraw/zinc/41/51/06/1077415106.db2.gz BXJQCWXQHXPYPC-UHFFFAOYSA-N -1 2 320.232 2.390 20 5 DEBDLM O=C(Nc1cc([N+](=O)[O-])ccc1O)[C@@H]1CC[C@H]2CCCC[N@H+]21 ZINC000901218748 642598961 /nfs/dbraw/zinc/59/89/61/642598961.db2.gz VFWNKDAGMCRDDJ-MFKMUULPSA-N -1 2 305.334 2.256 20 5 DEBDLM O=C([O-])c1ccc(C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)s1 ZINC001602325635 1069606340 /nfs/dbraw/zinc/60/63/40/1069606340.db2.gz ZZYVVIPYRCYCGP-UHFFFAOYSA-N -1 2 308.271 2.312 20 5 DEBDLM O=C([O-])c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2O)cc1F ZINC001608505240 1077647075 /nfs/dbraw/zinc/64/70/75/1077647075.db2.gz RNGSDASEHILYTA-UHFFFAOYSA-N -1 2 320.232 2.390 20 5 DEBDLM Cc1[nH]c(C(=O)Nc2cc([N+](=O)[O-])ccc2O)c(C)c1C(=O)[O-] ZINC000833739382 604818770 /nfs/dbraw/zinc/81/87/70/604818770.db2.gz CZEAAMSFNHMTGY-UHFFFAOYSA-N -1 2 319.273 2.196 20 5 DEBDLM O=C([O-])c1ccc(F)c(NC(=O)c2cc(O)ccc2[N+](=O)[O-])c1 ZINC001602365094 1069620516 /nfs/dbraw/zinc/62/05/16/1069620516.db2.gz WZGYDEPPFZBWEV-UHFFFAOYSA-N -1 2 320.232 2.390 20 5 DEBDLM CC(C)C[C@H](CNC(=O)c1ccc([N+](=O)[O-])c(O)c1)CC(=O)[O-] ZINC000595999386 358591752 /nfs/dbraw/zinc/59/17/52/358591752.db2.gz KLPIOHOQCAGRJG-JTQLQIEISA-N -1 2 324.333 2.167 20 5 DEBDLM O=C([O-])CCC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2O)CC1 ZINC001601977714 1077487581 /nfs/dbraw/zinc/48/75/81/1077487581.db2.gz DTHDDLQMFPVOMA-UHFFFAOYSA-N -1 2 322.317 2.017 20 5 DEBDLM CC(C)(C)CC[C@H](NC(=O)c1ccc([N+](=O)[O-])c(O)c1)C(=O)[O-] ZINC000449148686 240122925 /nfs/dbraw/zinc/12/29/25/240122925.db2.gz UNHAVBTWQJCIOR-JTQLQIEISA-N -1 2 324.333 2.310 20 5 DEBDLM O=C([O-])c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2O)s1 ZINC001602379140 1069624444 /nfs/dbraw/zinc/62/44/44/1069624444.db2.gz VGSYOHVFZSGLME-UHFFFAOYSA-N -1 2 308.271 2.312 20 5 DEBDLM O=C([O-])[C@@]1(C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)CC=CCC1 ZINC001594870673 1077056505 /nfs/dbraw/zinc/05/65/05/1077056505.db2.gz VLZLVYCJVHVSAQ-AWEZNQCLSA-N -1 2 306.274 2.050 20 5 DEBDLM O=C([O-])c1csc(NC(=O)c2cc(O)ccc2[N+](=O)[O-])c1 ZINC001608993122 1077736439 /nfs/dbraw/zinc/73/64/39/1077736439.db2.gz JKYPVTGLOYFWJU-UHFFFAOYSA-N -1 2 308.271 2.312 20 5 DEBDLM O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000011947858 956899935 /nfs/dbraw/zinc/89/99/35/956899935.db2.gz SWPGFSSSMSXSOE-VHSXEESVSA-N -1 2 308.290 2.130 20 5 DEBDLM CN(C(=O)c1ccc([N+](=O)[O-])cc1O)C1(C(=O)[O-])CCCCC1 ZINC001598088325 990425459 /nfs/dbraw/zinc/42/54/59/990425459.db2.gz MVEAFQUHORVPNS-UHFFFAOYSA-N -1 2 322.317 2.160 20 5 DEBDLM O=[N+]([O-])c1cc(O)cc(Nc2ccc(N3CC[C@H](O)C3)[nH+]c2)c1 ZINC001199818455 798536608 /nfs/dbraw/zinc/53/66/08/798536608.db2.gz AXICCOXAAULXOQ-ZDUSSCGKSA-N -1 2 316.317 2.010 20 5 DEBDLM O=C([O-])c1c2c(sc1NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-])CCCCC2 ZINC001608830299 1077703537 /nfs/dbraw/zinc/70/35/37/1077703537.db2.gz JLJHZBYCFFWMHH-RKDXNWHRSA-N -1 2 324.358 2.319 20 5 DEBDLM O=C([O-])c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)s1 ZINC001608875616 1077711793 /nfs/dbraw/zinc/71/17/93/1077711793.db2.gz GCSRUDHDAWCBKF-UHFFFAOYSA-N -1 2 308.271 2.312 20 5 DEBDLM O=C([O-])CC[C@@H]1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2O)C1 ZINC001611426092 971048977 /nfs/dbraw/zinc/04/89/77/971048977.db2.gz TUCDBCHIUOXZNH-JTQLQIEISA-N -1 2 322.317 2.017 20 5 DEBDLM O=C([O-])Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2O)c1 ZINC001602139877 1077513780 /nfs/dbraw/zinc/51/37/80/1077513780.db2.gz HJXZUTRIEPXKBF-UHFFFAOYSA-N -1 2 316.269 2.180 20 5 DEBDLM Cc1[nH]c(C(=O)[O-])c(C)c1C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC001607492114 1071458560 /nfs/dbraw/zinc/45/85/60/1071458560.db2.gz GBFLMERTDLJNES-UHFFFAOYSA-N -1 2 319.273 2.196 20 5 DEBDLM CC(C)(C)CC[C@H](NC(=O)c1cc(O)ccc1[N+](=O)[O-])C(=O)[O-] ZINC001609755394 1077917145 /nfs/dbraw/zinc/91/71/45/1077917145.db2.gz URDWDLSXDOJQMC-NSHDSACASA-N -1 2 324.333 2.310 20 5 DEBDLM O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cccc([N+](=O)[O-])c1[O-] ZINC000770861070 641427304 /nfs/dbraw/zinc/42/73/04/641427304.db2.gz GQPCHDIJWGMNFT-UHFFFAOYSA-N -1 2 319.229 2.167 20 5 DEBDLM O=C([O-])CC[C@H]1CCCCN1C(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000263225428 304062488 /nfs/dbraw/zinc/06/24/88/304062488.db2.gz ZXZFUMMMGYULDK-LLVKDONJSA-N -1 2 322.317 2.160 20 5 DEBDLM O=C([O-])c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2O)cc1 ZINC001602378751 1069623247 /nfs/dbraw/zinc/62/32/47/1069623247.db2.gz DFZUADQUGMCWQK-UHFFFAOYSA-N -1 2 302.242 2.251 20 5 DEBDLM O=C([O-])CCCCCCNC(=O)c1cc(O)ccc1[N+](=O)[O-] ZINC001608711382 1077682819 /nfs/dbraw/zinc/68/28/19/1077682819.db2.gz XLLBHRFBCIIREW-UHFFFAOYSA-N -1 2 310.306 2.065 20 5 DEBDLM CC(C)(C)CC[C@@H](NC(=O)c1cc(O)ccc1[N+](=O)[O-])C(=O)[O-] ZINC001609755392 1077916754 /nfs/dbraw/zinc/91/67/54/1077916754.db2.gz URDWDLSXDOJQMC-LLVKDONJSA-N -1 2 324.333 2.310 20 5 DEBDLM O=C([O-])Cc1ccccc1NC(=O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000343941431 403802028 /nfs/dbraw/zinc/80/20/28/403802028.db2.gz TXISMGBTGHFEAH-UHFFFAOYSA-N -1 2 316.269 2.180 20 5 DEBDLM O=C(Nc1ccc(O)c([N+](=O)[O-])c1)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000776193740 642141558 /nfs/dbraw/zinc/14/15/58/642141558.db2.gz FDFLSNQPIWQTFS-UHFFFAOYSA-N -1 2 319.229 2.167 20 5 DEBDLM