smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)CC1 ZINC000022357801 1073627657 /nfs/dbraw/zinc/62/76/57/1073627657.db2.gz XWCPAROPYCWDSG-UHFFFAOYSA-N 1 2 398.383 -0.218 20 5 GBBDLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)c2cc([N+](=O)[O-])c[nH]c2=O)CC1 ZINC000023463067 1072222720 /nfs/dbraw/zinc/22/27/20/1072222720.db2.gz YMBVZKVMHDRVOZ-UHFFFAOYSA-N 1 2 384.356 -0.078 20 5 GBBDLO COC(=O)c1cc([N+](=O)[O-])cn(CC(=O)NCC(C)(C)[NH+]2CCOCC2)c1=O ZINC000047369014 1073917260 /nfs/dbraw/zinc/91/72/60/1073917260.db2.gz COJJPLJCFBKXGG-UHFFFAOYSA-N 1 2 396.400 -0.230 20 5 GBBDLO NC(=O)NC(=O)CCC[NH+]1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000065949354 1073573845 /nfs/dbraw/zinc/57/38/45/1073573845.db2.gz ZMKLLPHIIYQRFS-UHFFFAOYSA-N 1 2 399.429 -0.124 20 5 GBBDLO O=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)[C@H]1CC(F)(F)C[NH2+]1 ZINC000262934986 530103155 /nfs/dbraw/zinc/10/31/55/530103155.db2.gz IGQPSBRQMIQITD-LLVKDONJSA-N 1 2 378.357 -0.014 20 5 GBBDLO O=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)[C@@H]1CC(F)(F)C[NH2+]1 ZINC000262935015 530103017 /nfs/dbraw/zinc/10/30/17/530103017.db2.gz IGQPSBRQMIQITD-NSHDSACASA-N 1 2 378.357 -0.014 20 5 GBBDLO O=C(NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1CC(F)(F)C[NH2+]1 ZINC000262959897 530103077 /nfs/dbraw/zinc/10/30/77/530103077.db2.gz KPBHXCXDVMISFI-LLVKDONJSA-N 1 2 378.357 -0.014 20 5 GBBDLO O=C(NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]1CC(F)(F)C[NH2+]1 ZINC000262959906 530103088 /nfs/dbraw/zinc/10/30/88/530103088.db2.gz KPBHXCXDVMISFI-NSHDSACASA-N 1 2 378.357 -0.014 20 5 GBBDLO O=C(NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])[C@H]1CC(F)(F)C[NH2+]1 ZINC000263145470 530481699 /nfs/dbraw/zinc/48/16/99/530481699.db2.gz CRELEPNRLDKUKS-SECBINFHSA-N 1 2 378.357 -0.014 20 5 GBBDLO O=C(NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])[C@@H]1CC(F)(F)C[NH2+]1 ZINC000263145473 530481717 /nfs/dbraw/zinc/48/17/17/530481717.db2.gz CRELEPNRLDKUKS-VIFPVBQESA-N 1 2 378.357 -0.014 20 5 GBBDLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)Cn2cccc([N+](=O)[O-])c2=O)CC1 ZINC000263675543 1072322774 /nfs/dbraw/zinc/32/27/74/1072322774.db2.gz NILDNMYQMNTPIQ-UHFFFAOYSA-N 1 2 398.383 -0.218 20 5 GBBDLO C[C@H](CNC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)[NH+]1CCN(C)CC1 ZINC000265116798 1073644267 /nfs/dbraw/zinc/64/42/67/1073644267.db2.gz MLDWWMNZYVGSNB-GFCCVEGCSA-N 1 2 389.412 -0.057 20 5 GBBDLO NS(=O)(=O)N1CC[NH+](CCC(=O)Nc2cc([N+](=O)[O-])ccc2F)CC1 ZINC000273196763 530110932 /nfs/dbraw/zinc/11/09/32/530110932.db2.gz PJVBPUVTTMUVDJ-UHFFFAOYSA-N 1 2 375.382 -0.116 20 5 GBBDLO Cc1c(C(=O)N2CC[NH+](C[C@H](C)O)CC2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000275156816 1072253050 /nfs/dbraw/zinc/25/30/50/1072253050.db2.gz WESIKHZGXBRTEN-JTQLQIEISA-N 1 2 386.430 -0.311 20 5 GBBDLO Cc1c(C(=O)N2CC[NH+](C[C@@H](C)O)CC2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000275489776 1072286646 /nfs/dbraw/zinc/28/66/46/1072286646.db2.gz WESIKHZGXBRTEN-SNVBAGLBSA-N 1 2 386.430 -0.311 20 5 GBBDLO O=C(CC[N@H+]1CCN2C(=O)C(=O)NC[C@@H]2C1)Nc1cc([N+](=O)[O-])ccc1F ZINC000275667651 1072346965 /nfs/dbraw/zinc/34/69/65/1072346965.db2.gz WWOYOLBINHIIRI-LLVKDONJSA-N 1 2 379.348 -0.295 20 5 GBBDLO O=C(CC[N@@H+]1CCN2C(=O)C(=O)NC[C@@H]2C1)Nc1cc([N+](=O)[O-])ccc1F ZINC000275667651 1072346954 /nfs/dbraw/zinc/34/69/54/1072346954.db2.gz WWOYOLBINHIIRI-LLVKDONJSA-N 1 2 379.348 -0.295 20 5 GBBDLO O=C(CC[N@H+]1CCN2C(=O)C(=O)NC[C@H]2C1)Nc1cc([N+](=O)[O-])ccc1F ZINC000275667654 1072347064 /nfs/dbraw/zinc/34/70/64/1072347064.db2.gz WWOYOLBINHIIRI-NSHDSACASA-N 1 2 379.348 -0.295 20 5 GBBDLO O=C(CC[N@@H+]1CCN2C(=O)C(=O)NC[C@H]2C1)Nc1cc([N+](=O)[O-])ccc1F ZINC000275667654 1072347050 /nfs/dbraw/zinc/34/70/50/1072347050.db2.gz WWOYOLBINHIIRI-NSHDSACASA-N 1 2 379.348 -0.295 20 5 GBBDLO COc1ccc(NC(=O)C(=O)N(C)C[C@@H](O)C[NH+]2CCOCC2)cc1[N+](=O)[O-] ZINC000275954979 1072489354 /nfs/dbraw/zinc/48/93/54/1072489354.db2.gz FKLRPVGMZTVNJB-CYBMUJFWSA-N 1 2 396.400 -0.307 20 5 GBBDLO COc1ccc(NC(=O)C(=O)N(C)C[C@H](O)C[NH+]2CCOCC2)cc1[N+](=O)[O-] ZINC000275954981 1072489314 /nfs/dbraw/zinc/48/93/14/1072489314.db2.gz FKLRPVGMZTVNJB-ZDUSSCGKSA-N 1 2 396.400 -0.307 20 5 GBBDLO Cc1ccc(NC(=O)C(=O)N(C)C[C@H](O)C[NH+]2CCOCC2)cc1[N+](=O)[O-] ZINC000275974965 1072493239 /nfs/dbraw/zinc/49/32/39/1072493239.db2.gz HDKBXYWKANLJGX-AWEZNQCLSA-N 1 2 380.401 -0.007 20 5 GBBDLO Cc1ccc(NC(=O)C(=O)N(C)C[C@@H](O)C[NH+]2CCOCC2)cc1[N+](=O)[O-] ZINC000275974969 1072493036 /nfs/dbraw/zinc/49/30/36/1072493036.db2.gz HDKBXYWKANLJGX-CQSZACIVSA-N 1 2 380.401 -0.007 20 5 GBBDLO Cc1c(NC(=O)C(=O)N(C)C[C@@H](O)C[NH+]2CCOCC2)cccc1[N+](=O)[O-] ZINC000275982285 1072496368 /nfs/dbraw/zinc/49/63/68/1072496368.db2.gz HPXOYJBVEFFSSX-CYBMUJFWSA-N 1 2 380.401 -0.007 20 5 GBBDLO Cc1c(NC(=O)C(=O)N(C)C[C@H](O)C[NH+]2CCOCC2)cccc1[N+](=O)[O-] ZINC000275982289 1072496257 /nfs/dbraw/zinc/49/62/57/1072496257.db2.gz HPXOYJBVEFFSSX-ZDUSSCGKSA-N 1 2 380.401 -0.007 20 5 GBBDLO COc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N(C)C[C@@H](O)C[NH+]1CCOCC1 ZINC000276033846 1072540265 /nfs/dbraw/zinc/54/02/65/1072540265.db2.gz LQNZIGPBIPQADO-CYBMUJFWSA-N 1 2 396.400 -0.307 20 5 GBBDLO COc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N(C)C[C@H](O)C[NH+]1CCOCC1 ZINC000276033848 1072540553 /nfs/dbraw/zinc/54/05/53/1072540553.db2.gz LQNZIGPBIPQADO-ZDUSSCGKSA-N 1 2 396.400 -0.307 20 5 GBBDLO CN(C)C(=O)Cn1nc2n(c1=O)CC[N@H+](CCOc1cccc([N+](=O)[O-])c1)C2 ZINC000276462542 1072626780 /nfs/dbraw/zinc/62/67/80/1072626780.db2.gz QQXCFHDZZHHROA-UHFFFAOYSA-N 1 2 390.400 -0.064 20 5 GBBDLO CN(C)C(=O)Cn1nc2n(c1=O)CC[N@@H+](CCOc1cccc([N+](=O)[O-])c1)C2 ZINC000276462542 1072626764 /nfs/dbraw/zinc/62/67/64/1072626764.db2.gz QQXCFHDZZHHROA-UHFFFAOYSA-N 1 2 390.400 -0.064 20 5 GBBDLO CN(C)C(=O)Cn1nc2n(c1=O)CC[N@H+](CCOc1ccc([N+](=O)[O-])cc1)C2 ZINC000276470717 1072153030 /nfs/dbraw/zinc/15/30/30/1072153030.db2.gz RMRLVOIJTJEXCI-UHFFFAOYSA-N 1 2 390.400 -0.064 20 5 GBBDLO CN(C)C(=O)Cn1nc2n(c1=O)CC[N@@H+](CCOc1ccc([N+](=O)[O-])cc1)C2 ZINC000276470717 1072153023 /nfs/dbraw/zinc/15/30/23/1072153023.db2.gz RMRLVOIJTJEXCI-UHFFFAOYSA-N 1 2 390.400 -0.064 20 5 GBBDLO Nc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000276586762 1072179254 /nfs/dbraw/zinc/17/92/54/1072179254.db2.gz WBFJHTFVHFEBAC-GFCCVEGCSA-N 1 2 377.401 -0.160 20 5 GBBDLO Nc1ccc([N+](=O)[O-])cc1C(=O)N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000276586767 1072179357 /nfs/dbraw/zinc/17/93/57/1072179357.db2.gz WBFJHTFVHFEBAC-LBPRGKRZSA-N 1 2 377.401 -0.160 20 5 GBBDLO COc1cc(C(=O)N2CCO[C@H](C[N@@H+](C)CC(N)=O)C2)cc([N+](=O)[O-])c1OC ZINC000276630166 1072184171 /nfs/dbraw/zinc/18/41/71/1072184171.db2.gz XBNNJAROCAZELT-GFCCVEGCSA-N 1 2 396.400 -0.130 20 5 GBBDLO COc1cc(C(=O)N2CCO[C@H](C[N@H+](C)CC(N)=O)C2)cc([N+](=O)[O-])c1OC ZINC000276630166 1072184168 /nfs/dbraw/zinc/18/41/68/1072184168.db2.gz XBNNJAROCAZELT-GFCCVEGCSA-N 1 2 396.400 -0.130 20 5 GBBDLO COc1cc(C(=O)N2CCO[C@@H](C[N@@H+](C)CC(N)=O)C2)cc([N+](=O)[O-])c1OC ZINC000276630168 1072184110 /nfs/dbraw/zinc/18/41/10/1072184110.db2.gz XBNNJAROCAZELT-LBPRGKRZSA-N 1 2 396.400 -0.130 20 5 GBBDLO COc1cc(C(=O)N2CCO[C@@H](C[N@H+](C)CC(N)=O)C2)cc([N+](=O)[O-])c1OC ZINC000276630168 1072184106 /nfs/dbraw/zinc/18/41/06/1072184106.db2.gz XBNNJAROCAZELT-LBPRGKRZSA-N 1 2 396.400 -0.130 20 5 GBBDLO COC(=O)c1cc(NC(=O)C(=O)N2CC[NH+](CCO)CC2)c(C)c([N+](=O)[O-])c1 ZINC000276979999 1072254457 /nfs/dbraw/zinc/25/44/57/1072254457.db2.gz ZFXMLLURAKPMPR-UHFFFAOYSA-N 1 2 394.384 -0.235 20 5 GBBDLO C[C@H](CNC(=O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-])[NH+]1CCN(C)CC1 ZINC000280748796 1072161278 /nfs/dbraw/zinc/16/12/78/1072161278.db2.gz KGZJIUYAGAVGBI-CYBMUJFWSA-N 1 2 399.473 -0.375 20 5 GBBDLO C[C@@H](CNC(=O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-])[NH+]1CCN(C)CC1 ZINC000280748802 1072161369 /nfs/dbraw/zinc/16/13/69/1072161369.db2.gz KGZJIUYAGAVGBI-ZDUSSCGKSA-N 1 2 399.473 -0.375 20 5 GBBDLO C[C@H](C[NH+]1CCOCC1)NC(=O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000280796509 1073078253 /nfs/dbraw/zinc/07/82/53/1073078253.db2.gz OXNCXDXOUUJVKA-GFCCVEGCSA-N 1 2 386.430 -0.290 20 5 GBBDLO C[C@@H](C[NH+]1CCOCC1)NC(=O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000280796511 1073078367 /nfs/dbraw/zinc/07/83/67/1073078367.db2.gz OXNCXDXOUUJVKA-LBPRGKRZSA-N 1 2 386.430 -0.290 20 5 GBBDLO CN(CC[NH+]1CCOCC1)C(=O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000280810162 1073172152 /nfs/dbraw/zinc/17/21/52/1073172152.db2.gz QOKOMAXKVKACPD-UHFFFAOYSA-N 1 2 386.430 -0.336 20 5 GBBDLO C[C@H](C[NH+]1CCN(C)CC1)NC(=O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000280837404 1073191832 /nfs/dbraw/zinc/19/18/32/1073191832.db2.gz UNCMWYHZEMASMF-CYBMUJFWSA-N 1 2 399.473 -0.375 20 5 GBBDLO C[C@@H](C[NH+]1CCN(C)CC1)NC(=O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000280837407 1073191975 /nfs/dbraw/zinc/19/19/75/1073191975.db2.gz UNCMWYHZEMASMF-ZDUSSCGKSA-N 1 2 399.473 -0.375 20 5 GBBDLO C[NH+]1CCN(S(=O)(=O)N2CCN(c3ncc([N+](=O)[O-])s3)CC2)CC1 ZINC000281731492 530133863 /nfs/dbraw/zinc/13/38/63/530133863.db2.gz AUMWPMAPCAOURU-UHFFFAOYSA-N 1 2 376.464 -0.335 20 5 GBBDLO Nc1ncc([N+](=O)[O-])cc1C(=O)N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000363867569 1073276119 /nfs/dbraw/zinc/27/61/19/1073276119.db2.gz LOQUNCIZCYENPD-LLVKDONJSA-N 1 2 378.389 -0.765 20 5 GBBDLO CNC(=O)C[N@H+]1CCCN(c2ccc(S(=O)(=O)NC)cc2[N+](=O)[O-])CC1 ZINC000365894356 1073304056 /nfs/dbraw/zinc/30/40/56/1073304056.db2.gz RNFZNRXUMMSPOL-UHFFFAOYSA-N 1 2 385.446 -0.239 20 5 GBBDLO CNC(=O)C[N@@H+]1CCCN(c2ccc(S(=O)(=O)NC)cc2[N+](=O)[O-])CC1 ZINC000365894356 1073304052 /nfs/dbraw/zinc/30/40/52/1073304052.db2.gz RNFZNRXUMMSPOL-UHFFFAOYSA-N 1 2 385.446 -0.239 20 5 GBBDLO CC(C)Nc1nc(N2CCC(n3ccc([N+](=O)[O-])n3)CC2)nc(NCCO)[nH+]1 ZINC000376430135 1072979396 /nfs/dbraw/zinc/97/93/96/1072979396.db2.gz VXFMVYOSMZAULO-UHFFFAOYSA-N 1 2 391.436 -0.114 20 5 GBBDLO COc1ccc([N+](=O)[O-])cc1NC(=O)CC[N@H+]1CCN2C(=O)C(=O)NC[C@@H]2C1 ZINC000377143545 1073137960 /nfs/dbraw/zinc/13/79/60/1073137960.db2.gz VFKGVGLVCJLWRM-GFCCVEGCSA-N 1 2 391.384 -0.425 20 5 GBBDLO COc1ccc([N+](=O)[O-])cc1NC(=O)CC[N@@H+]1CCN2C(=O)C(=O)NC[C@@H]2C1 ZINC000377143545 1073137956 /nfs/dbraw/zinc/13/79/56/1073137956.db2.gz VFKGVGLVCJLWRM-GFCCVEGCSA-N 1 2 391.384 -0.425 20 5 GBBDLO COc1ccc([N+](=O)[O-])cc1NC(=O)CC[N@H+]1CCN2C(=O)C(=O)NC[C@H]2C1 ZINC000377143549 1073137843 /nfs/dbraw/zinc/13/78/43/1073137843.db2.gz VFKGVGLVCJLWRM-LBPRGKRZSA-N 1 2 391.384 -0.425 20 5 GBBDLO COc1ccc([N+](=O)[O-])cc1NC(=O)CC[N@@H+]1CCN2C(=O)C(=O)NC[C@H]2C1 ZINC000377143549 1073137840 /nfs/dbraw/zinc/13/78/40/1073137840.db2.gz VFKGVGLVCJLWRM-LBPRGKRZSA-N 1 2 391.384 -0.425 20 5 GBBDLO Nc1cccc([N+](=O)[O-])c1C(=O)N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000378538950 1073274805 /nfs/dbraw/zinc/27/48/05/1073274805.db2.gz HXYYJNJWQIBHKB-GFCCVEGCSA-N 1 2 377.401 -0.160 20 5 GBBDLO Nc1cccc([N+](=O)[O-])c1C(=O)N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000378538951 1073274340 /nfs/dbraw/zinc/27/43/40/1073274340.db2.gz HXYYJNJWQIBHKB-LBPRGKRZSA-N 1 2 377.401 -0.160 20 5 GBBDLO COC(=O)c1ccc(S(=O)(=O)NC[C@@H]2C[N@@H+](C)CCN2C)cc1[N+](=O)[O-] ZINC000416388489 1073266804 /nfs/dbraw/zinc/26/68/04/1073266804.db2.gz LGUQKAARFPVKMF-LLVKDONJSA-N 1 2 386.430 -0.095 20 5 GBBDLO COC(=O)c1ccc(S(=O)(=O)NC[C@@H]2C[N@H+](C)CCN2C)cc1[N+](=O)[O-] ZINC000416388489 1073266801 /nfs/dbraw/zinc/26/68/01/1073266801.db2.gz LGUQKAARFPVKMF-LLVKDONJSA-N 1 2 386.430 -0.095 20 5 GBBDLO COC(=O)c1ccc(S(=O)(=O)NC[C@H]2C[N@@H+](C)CCN2C)cc1[N+](=O)[O-] ZINC000416388490 1073266745 /nfs/dbraw/zinc/26/67/45/1073266745.db2.gz LGUQKAARFPVKMF-NSHDSACASA-N 1 2 386.430 -0.095 20 5 GBBDLO COC(=O)c1ccc(S(=O)(=O)NC[C@H]2C[N@H+](C)CCN2C)cc1[N+](=O)[O-] ZINC000416388490 1073266736 /nfs/dbraw/zinc/26/67/36/1073266736.db2.gz LGUQKAARFPVKMF-NSHDSACASA-N 1 2 386.430 -0.095 20 5 GBBDLO CCn1cc(S(=O)(=O)N2CC[N@@H+](C)C[C@H](C(=O)OC)C2)c([N+](=O)[O-])n1 ZINC000416576484 530120135 /nfs/dbraw/zinc/12/01/35/530120135.db2.gz DCAWFRIXMBYERC-JTQLQIEISA-N 1 2 375.407 -0.464 20 5 GBBDLO CCn1cc(S(=O)(=O)N2CC[N@H+](C)C[C@H](C(=O)OC)C2)c([N+](=O)[O-])n1 ZINC000416576484 530120130 /nfs/dbraw/zinc/12/01/30/530120130.db2.gz DCAWFRIXMBYERC-JTQLQIEISA-N 1 2 375.407 -0.464 20 5 GBBDLO CCn1cc(S(=O)(=O)N2CC[N@@H+](C)C[C@@H](C(=O)OC)C2)c([N+](=O)[O-])n1 ZINC000416576488 530120041 /nfs/dbraw/zinc/12/00/41/530120041.db2.gz DCAWFRIXMBYERC-SNVBAGLBSA-N 1 2 375.407 -0.464 20 5 GBBDLO CCn1cc(S(=O)(=O)N2CC[N@H+](C)C[C@@H](C(=O)OC)C2)c([N+](=O)[O-])n1 ZINC000416576488 530120040 /nfs/dbraw/zinc/12/00/40/530120040.db2.gz DCAWFRIXMBYERC-SNVBAGLBSA-N 1 2 375.407 -0.464 20 5 GBBDLO CN(C)S(=O)(=O)CC[N@@H+](C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000420977455 530125515 /nfs/dbraw/zinc/12/55/15/530125515.db2.gz VIPKVLCKOSLWEH-UHFFFAOYSA-N 1 2 394.475 -0.304 20 5 GBBDLO CN(C)S(=O)(=O)CC[N@H+](C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000420977455 530125512 /nfs/dbraw/zinc/12/55/12/530125512.db2.gz VIPKVLCKOSLWEH-UHFFFAOYSA-N 1 2 394.475 -0.304 20 5 GBBDLO CNC(=O)NC(=O)[C@H](C)[N@@H+](C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000420998422 1072307649 /nfs/dbraw/zinc/30/76/49/1072307649.db2.gz BPSYITWKGNNUJN-JTQLQIEISA-N 1 2 387.418 -0.351 20 5 GBBDLO CNC(=O)NC(=O)[C@H](C)[N@H+](C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000420998422 1072307639 /nfs/dbraw/zinc/30/76/39/1072307639.db2.gz BPSYITWKGNNUJN-JTQLQIEISA-N 1 2 387.418 -0.351 20 5 GBBDLO CNC(=O)NC(=O)[C@@H](C)[N@@H+](C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000420998426 1072307706 /nfs/dbraw/zinc/30/77/06/1072307706.db2.gz BPSYITWKGNNUJN-SNVBAGLBSA-N 1 2 387.418 -0.351 20 5 GBBDLO CNC(=O)NC(=O)[C@@H](C)[N@H+](C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000420998426 1072307704 /nfs/dbraw/zinc/30/77/04/1072307704.db2.gz BPSYITWKGNNUJN-SNVBAGLBSA-N 1 2 387.418 -0.351 20 5 GBBDLO C[N@@H+](CCNS(C)(=O)=O)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000421010465 530126041 /nfs/dbraw/zinc/12/60/41/530126041.db2.gz IXEWLIRUWBBBMQ-UHFFFAOYSA-N 1 2 380.448 -0.646 20 5 GBBDLO C[N@H+](CCNS(C)(=O)=O)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000421010465 530126039 /nfs/dbraw/zinc/12/60/39/530126039.db2.gz IXEWLIRUWBBBMQ-UHFFFAOYSA-N 1 2 380.448 -0.646 20 5 GBBDLO CCS(=O)(=O)NCC[N@@H+](C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000421026470 530126377 /nfs/dbraw/zinc/12/63/77/530126377.db2.gz RUKCKVIROSFYLK-UHFFFAOYSA-N 1 2 394.475 -0.256 20 5 GBBDLO CCS(=O)(=O)NCC[N@H+](C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000421026470 530126376 /nfs/dbraw/zinc/12/63/76/530126376.db2.gz RUKCKVIROSFYLK-UHFFFAOYSA-N 1 2 394.475 -0.256 20 5 GBBDLO CCn1cc([N+](=O)[O-])c(C(=O)N[C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)n1 ZINC000427858902 1073215095 /nfs/dbraw/zinc/21/50/95/1073215095.db2.gz UMCMSQMRJVLQJJ-GFCCVEGCSA-N 1 2 380.405 -0.526 20 5 GBBDLO CCn1cc([N+](=O)[O-])c(C(=O)N[C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)n1 ZINC000427858903 1073214973 /nfs/dbraw/zinc/21/49/73/1073214973.db2.gz UMCMSQMRJVLQJJ-LBPRGKRZSA-N 1 2 380.405 -0.526 20 5 GBBDLO Cc1c(C(=O)N2CC[N@@H+](CCO)[C@@H](C)C2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000428519653 1073856047 /nfs/dbraw/zinc/85/60/47/1073856047.db2.gz PSCVRWQGWNPZAP-JTQLQIEISA-N 1 2 386.430 -0.311 20 5 GBBDLO Cc1c(C(=O)N2CC[N@H+](CCO)[C@@H](C)C2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000428519653 1073856041 /nfs/dbraw/zinc/85/60/41/1073856041.db2.gz PSCVRWQGWNPZAP-JTQLQIEISA-N 1 2 386.430 -0.311 20 5 GBBDLO Cc1c(C(=O)N2CC[N@@H+](CCO)[C@H](C)C2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000428519659 1073856206 /nfs/dbraw/zinc/85/62/06/1073856206.db2.gz PSCVRWQGWNPZAP-SNVBAGLBSA-N 1 2 386.430 -0.311 20 5 GBBDLO Cc1c(C(=O)N2CC[N@H+](CCO)[C@H](C)C2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000428519659 1073856191 /nfs/dbraw/zinc/85/61/91/1073856191.db2.gz PSCVRWQGWNPZAP-SNVBAGLBSA-N 1 2 386.430 -0.311 20 5 GBBDLO O=C(CN1CC[NH2+]CC1=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1 ZINC000429681799 1073310831 /nfs/dbraw/zinc/31/08/31/1073310831.db2.gz LVZLWGYWGHDOGD-UHFFFAOYSA-N 1 2 381.414 -0.628 20 5 GBBDLO O=C(CN1CC[NH2+]CC1=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000429985344 1073913161 /nfs/dbraw/zinc/91/31/61/1073913161.db2.gz CESWCUNMDYUFOS-UHFFFAOYSA-N 1 2 375.385 -0.689 20 5 GBBDLO C[N@@H+](CC(=O)[O-])[C@@H]1CN(C(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)C[C@H]1O ZINC000435698965 1072711298 /nfs/dbraw/zinc/71/12/98/1072711298.db2.gz VQWSUXVINSBTPX-HUUCEWRRSA-N 1 2 389.368 -0.018 20 5 GBBDLO C[N@H+](CC(=O)[O-])[C@@H]1CN(C(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)C[C@H]1O ZINC000435698965 1072711286 /nfs/dbraw/zinc/71/12/86/1072711286.db2.gz VQWSUXVINSBTPX-HUUCEWRRSA-N 1 2 389.368 -0.018 20 5 GBBDLO C[N@@H+](CC(=O)[O-])[C@H]1CN(C(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)C[C@H]1O ZINC000435698966 1072711252 /nfs/dbraw/zinc/71/12/52/1072711252.db2.gz VQWSUXVINSBTPX-LSDHHAIUSA-N 1 2 389.368 -0.018 20 5 GBBDLO C[N@H+](CC(=O)[O-])[C@H]1CN(C(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)C[C@H]1O ZINC000435698966 1072711244 /nfs/dbraw/zinc/71/12/44/1072711244.db2.gz VQWSUXVINSBTPX-LSDHHAIUSA-N 1 2 389.368 -0.018 20 5 GBBDLO O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NC[C@@H]1C[NH+]2CCN1CC2 ZINC000437008362 1072770970 /nfs/dbraw/zinc/77/09/70/1072770970.db2.gz QMKKCMRIHHNFRN-CYBMUJFWSA-N 1 2 375.385 -0.564 20 5 GBBDLO O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NC[C@H]1C[NH+]2CCN1CC2 ZINC000437008363 1072771182 /nfs/dbraw/zinc/77/11/82/1072771182.db2.gz QMKKCMRIHHNFRN-ZDUSSCGKSA-N 1 2 375.385 -0.564 20 5 GBBDLO O=C(CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NC[C@H]1C[NH+]2CCN1CC2 ZINC000437337279 1072807825 /nfs/dbraw/zinc/80/78/25/1072807825.db2.gz ALFSSGQJWMMTEL-AWEZNQCLSA-N 1 2 397.457 -0.621 20 5 GBBDLO O=C(CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NC[C@@H]1C[NH+]2CCN1CC2 ZINC000437337280 1072807906 /nfs/dbraw/zinc/80/79/06/1072807906.db2.gz ALFSSGQJWMMTEL-CQSZACIVSA-N 1 2 397.457 -0.621 20 5 GBBDLO Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N(C)C[C@H](O)C[NH+]1CCOCC1 ZINC000441004201 1073606307 /nfs/dbraw/zinc/60/63/07/1073606307.db2.gz XARCOHSDODNRSL-AWEZNQCLSA-N 1 2 380.401 -0.007 20 5 GBBDLO Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N(C)C[C@@H](O)C[NH+]1CCOCC1 ZINC000441004202 1073606455 /nfs/dbraw/zinc/60/64/55/1073606455.db2.gz XARCOHSDODNRSL-CQSZACIVSA-N 1 2 380.401 -0.007 20 5 GBBDLO C[NH+](C)CCNS(=O)(=O)c1ccc(NCc2n[nH]c(=O)[nH]2)c([N+](=O)[O-])c1 ZINC000446861465 1073627341 /nfs/dbraw/zinc/62/73/41/1073627341.db2.gz MAHRBGCVEHADDY-UHFFFAOYSA-N 1 2 385.406 -0.130 20 5 GBBDLO NS(=O)(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])c(-n3cc[nH+]c3)c2)CC1 ZINC000448866118 1073706539 /nfs/dbraw/zinc/70/65/39/1073706539.db2.gz QEORWZVPTOPPNP-UHFFFAOYSA-N 1 2 380.386 -0.258 20 5 GBBDLO CNS(=O)(=O)N1CC[NH+](CCCn2c3cc([N+](=O)[O-])ccc3oc2=O)CC1 ZINC000451014929 1073762602 /nfs/dbraw/zinc/76/26/02/1073762602.db2.gz NGZMCQQYTNSLGT-UHFFFAOYSA-N 1 2 399.429 -0.025 20 5 GBBDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)C(=O)Nc1cc(F)cc([N+](=O)[O-])c1 ZINC000472710506 1073147386 /nfs/dbraw/zinc/14/73/86/1073147386.db2.gz UXFDPKNHHFIEEM-AWEZNQCLSA-N 1 2 384.364 -0.176 20 5 GBBDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)C(=O)Nc1cc(F)cc([N+](=O)[O-])c1 ZINC000472710507 1073147587 /nfs/dbraw/zinc/14/75/87/1073147587.db2.gz UXFDPKNHHFIEEM-CQSZACIVSA-N 1 2 384.364 -0.176 20 5 GBBDLO O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)N1CC[NH+](CCn2cncn2)CC1 ZINC000474097233 1073309697 /nfs/dbraw/zinc/30/96/97/1073309697.db2.gz LWWSGFMBINXQRU-UHFFFAOYSA-N 1 2 387.400 -0.240 20 5 GBBDLO C[C@](O)(CNC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1)C[NH+]1CCOCC1 ZINC000478550504 1072350609 /nfs/dbraw/zinc/35/06/09/1072350609.db2.gz FOBFOOZEVHHXKK-KRWDZBQOSA-N 1 2 390.400 -0.012 20 5 GBBDLO C[C@@](O)(CNC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1)C[NH+]1CCOCC1 ZINC000478550506 1072350356 /nfs/dbraw/zinc/35/03/56/1072350356.db2.gz FOBFOOZEVHHXKK-QGZVFWFLSA-N 1 2 390.400 -0.012 20 5 GBBDLO CN(C)S(=O)(=O)NCCNC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000513123545 1073934457 /nfs/dbraw/zinc/93/44/57/1073934457.db2.gz VJRRBZPXUZSKAI-UHFFFAOYSA-N 1 2 382.402 -0.094 20 5 GBBDLO CC[NH+]1CCN(C(=O)C(=O)N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)CC1 ZINC000516955843 1072819982 /nfs/dbraw/zinc/81/99/82/1072819982.db2.gz CRLRPNIRBQPOJU-UHFFFAOYSA-N 1 2 376.417 -0.198 20 5 GBBDLO O=[N+]([O-])c1sc(N2CC[NH+](CCO)CC2)nc1N1CCN(CCO)CC1 ZINC000517637858 1072875515 /nfs/dbraw/zinc/87/55/15/1072875515.db2.gz KKEJQOJYEQLVPO-UHFFFAOYSA-N 1 2 386.478 -0.720 20 5 GBBDLO Cc1cc([N+](=O)[O-])cnc1N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000518140532 1072912746 /nfs/dbraw/zinc/91/27/46/1072912746.db2.gz WZNJBKJXWFNCGM-UHFFFAOYSA-N 1 2 384.462 -0.088 20 5 GBBDLO CN1CC[N@@H+](C)C[C@H]1CNS(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000518975504 1072971276 /nfs/dbraw/zinc/97/12/76/1072971276.db2.gz CUQNDUDVOYPMJS-LLVKDONJSA-N 1 2 386.430 -0.110 20 5 GBBDLO 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Cn1cc([N+](=O)[O-])c(S(=O)(=O)NC2CC[NH+]([C@@H]3CCN(C)C3=O)CC2)n1 ZINC001664697409 1071711422 /nfs/dbraw/zinc/71/14/22/1071711422.db2.gz MLMSPUZGEJAYJO-LLVKDONJSA-N 1 2 386.434 -0.698 20 5 GBBDLO Cn1cc([N+](=O)[O-])c(S(=O)(=O)NC2CC[NH+]([C@H]3CCN(C)C3=O)CC2)n1 ZINC001664697423 1071711248 /nfs/dbraw/zinc/71/12/48/1071711248.db2.gz MLMSPUZGEJAYJO-NSHDSACASA-N 1 2 386.434 -0.698 20 5 GBBDLO CN1CC[C@@H]([NH+]2CCC(NS(=O)(=O)c3ncccc3[N+](=O)[O-])CC2)C1=O ZINC001664697656 1071711573 /nfs/dbraw/zinc/71/15/73/1071711573.db2.gz OWRMACMCLPNYCN-CYBMUJFWSA-N 1 2 383.430 -0.037 20 5 GBBDLO CN1CC[C@H]([NH+]2CCC(NS(=O)(=O)c3ncccc3[N+](=O)[O-])CC2)C1=O ZINC001664697657 1071711364 /nfs/dbraw/zinc/71/13/64/1071711364.db2.gz OWRMACMCLPNYCN-ZDUSSCGKSA-N 1 2 383.430 -0.037 20 5 GBBDLO C[N@H+]1C2(CCC2)COC[C@@]1(CO)CNC(=O)NCCn1cc([N+](=O)[O-])cn1 ZINC001680116778 1071900718 /nfs/dbraw/zinc/90/07/18/1071900718.db2.gz SRPUAFLKSNEESR-INIZCTEOSA-N 1 2 382.421 -0.294 20 5 GBBDLO C[N@@H+]1C2(CCC2)COC[C@@]1(CO)CNC(=O)NCCn1cc([N+](=O)[O-])cn1 ZINC001680116778 1071900715 /nfs/dbraw/zinc/90/07/15/1071900715.db2.gz SRPUAFLKSNEESR-INIZCTEOSA-N 1 2 382.421 -0.294 20 5 GBBDLO C[N@H+]1C2(CCC2)COC[C@]1(CO)CNC(=O)NCCn1cc([N+](=O)[O-])cn1 ZINC001680116779 1071900524 /nfs/dbraw/zinc/90/05/24/1071900524.db2.gz SRPUAFLKSNEESR-MRXNPFEDSA-N 1 2 382.421 -0.294 20 5 GBBDLO C[N@@H+]1C2(CCC2)COC[C@]1(CO)CNC(=O)NCCn1cc([N+](=O)[O-])cn1 ZINC001680116779 1071900519 /nfs/dbraw/zinc/90/05/19/1071900519.db2.gz SRPUAFLKSNEESR-MRXNPFEDSA-N 1 2 382.421 -0.294 20 5 GBBDLO C[C@@H](CNC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)[NH+]1CCN(C)CC1 ZINC001685806232 1072013299 /nfs/dbraw/zinc/01/32/99/1072013299.db2.gz PCTFDPBPBPPANO-IAOVAPTHSA-N 1 2 395.460 -0.076 20 5 GBBDLO C[C@H](CNC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)[NH+]1CCN(C)CC1 ZINC001685806233 1072013379 /nfs/dbraw/zinc/01/33/79/1072013379.db2.gz PCTFDPBPBPPANO-KBRIMQKVSA-N 1 2 395.460 -0.076 20 5 GBBDLO