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(CN1CCOCC1)N1CC[NH+](C[C@@H](O)COc2cccc([N+](=O)[O-])c2)CC1 ZINC000022550483 1068968272 /nfs/dbraw/zinc/96/82/72/1068968272.db2.gz YGVRJVWASQYXOS-QGZVFWFLSA-N 1 2 408.455 -0.189 20 5 HBBDLO O=C(CN1CCOCC1)N1CC[NH+](C[C@H](O)COc2cccc([N+](=O)[O-])c2)CC1 ZINC000022550485 1068968373 /nfs/dbraw/zinc/96/83/73/1068968373.db2.gz YGVRJVWASQYXOS-KRWDZBQOSA-N 1 2 408.455 -0.189 20 5 HBBDLO O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(C[C@@H](O)C[NH+]3CCOCC3)CC2)c1 ZINC000026711610 1070437888 /nfs/dbraw/zinc/43/78/88/1070437888.db2.gz WQOKOZRFMDHZHF-MRXNPFEDSA-N 1 2 414.484 -0.406 20 5 HBBDLO O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(C[C@H](O)C[NH+]3CCOCC3)CC2)c1 ZINC000026711614 1070437974 /nfs/dbraw/zinc/43/79/74/1070437974.db2.gz WQOKOZRFMDHZHF-INIZCTEOSA-N 1 2 414.484 -0.406 20 5 HBBDLO O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(C[C@@H](O)C[NH+]2CCOCC2)CC1 ZINC000026711645 1070437956 /nfs/dbraw/zinc/43/79/56/1070437956.db2.gz QWKWOTNZVCTMPJ-OAHLLOKOSA-N 1 2 414.484 -0.406 20 5 HBBDLO O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(C[C@H](O)C[NH+]2CCOCC2)CC1 ZINC000026711648 1070437986 /nfs/dbraw/zinc/43/79/86/1070437986.db2.gz QWKWOTNZVCTMPJ-HNNXBMFYSA-N 1 2 414.484 -0.406 20 5 HBBDLO O=C(CN1CC[NH+](C[C@@H](O)COc2cccc([N+](=O)[O-])c2)CC1)N1CCOCC1 ZINC000026715640 1070439365 /nfs/dbraw/zinc/43/93/65/1070439365.db2.gz DVRSLDHZFLHUBP-QGZVFWFLSA-N 1 2 408.455 -0.189 20 5 HBBDLO O=C(CN1CC[NH+](C[C@H](O)COc2cccc([N+](=O)[O-])c2)CC1)N1CCOCC1 ZINC000026715644 1070439468 /nfs/dbraw/zinc/43/94/68/1070439468.db2.gz DVRSLDHZFLHUBP-KRWDZBQOSA-N 1 2 408.455 -0.189 20 5 HBBDLO CC(C)(CNC(=O)COc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])[NH+]1CCOCC1 ZINC000105621728 1070824781 /nfs/dbraw/zinc/82/47/81/1070824781.db2.gz QRKSEGTWDVBYSB-UHFFFAOYSA-N 1 2 416.456 -0.152 20 5 HBBDLO O=C(Cn1ccc([N+](=O)[O-])n1)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000108123709 1069209686 /nfs/dbraw/zinc/20/96/86/1069209686.db2.gz DCIGCKIPYRUEIB-UHFFFAOYSA-N 1 2 423.455 -0.546 20 5 HBBDLO O=C(CC[NH+]1CCN(C(=O)C(=O)N2CCOCC2)CC1)Nc1ccccc1[N+](=O)[O-] ZINC000409859868 1071943665 /nfs/dbraw/zinc/94/36/65/1071943665.db2.gz UURJMMVVPOQNAE-UHFFFAOYSA-N 1 2 419.438 -0.074 20 5 HBBDLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)NCCn2cc([N+](=O)[O-])cn2)CC1 ZINC000426966110 1070447107 /nfs/dbraw/zinc/44/71/07/1070447107.db2.gz WZAFUSITKBWCKY-UHFFFAOYSA-N 1 2 400.403 0.000 20 5 HBBDLO O=C([C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCn2c[nH+]cc2C1 ZINC000427504041 1070521095 /nfs/dbraw/zinc/52/10/95/1070521095.db2.gz IGDBIPCYMQZFRQ-HIFRSBDPSA-N 1 2 421.435 -0.042 20 5 HBBDLO O=C([C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCn2c[nH+]cc2C1 ZINC000427504042 1070521680 /nfs/dbraw/zinc/52/16/80/1070521680.db2.gz IGDBIPCYMQZFRQ-ZFWWWQNUSA-N 1 2 421.435 -0.042 20 5 HBBDLO CCn1cc([N+](=O)[O-])c(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)n1 ZINC000427524071 1070524306 /nfs/dbraw/zinc/52/43/06/1070524306.db2.gz WYLATEXTWSVKEA-UHFFFAOYSA-N 1 2 415.476 -0.939 20 5 HBBDLO COC(=O)CNC(=O)c1ccc(N(C)C[C@H](O)C[NH+]2CCOCC2)c([N+](=O)[O-])c1 ZINC000433793114 1069521383 /nfs/dbraw/zinc/52/13/83/1069521383.db2.gz MFEIGYZGOBRATQ-AWEZNQCLSA-N 1 2 410.427 -0.373 20 5 HBBDLO COC(=O)CNC(=O)c1ccc(N(C)C[C@@H](O)C[NH+]2CCOCC2)c([N+](=O)[O-])c1 ZINC000433793211 1069521238 /nfs/dbraw/zinc/52/12/38/1069521238.db2.gz MFEIGYZGOBRATQ-CQSZACIVSA-N 1 2 410.427 -0.373 20 5 HBBDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)CNC(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000434479996 1069787355 /nfs/dbraw/zinc/78/73/55/1069787355.db2.gz LOEXJWRDVQFHGU-INIZCTEOSA-N 1 2 409.443 -0.455 20 5 HBBDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)CNC(=O)NCc1ccc([N+](=O)[O-])cc1 ZINC000434480000 1069787156 /nfs/dbraw/zinc/78/71/56/1069787156.db2.gz LOEXJWRDVQFHGU-MRXNPFEDSA-N 1 2 409.443 -0.455 20 5 HBBDLO Cc1c(C(=O)N(C)C[C@@H](O)C[NH+]2CCOCC2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000434480529 1069787309 /nfs/dbraw/zinc/78/73/09/1069787309.db2.gz NEFAJFRTIFGTAN-GFCCVEGCSA-N 1 2 416.456 -0.684 20 5 HBBDLO Cc1c(C(=O)N(C)C[C@H](O)C[NH+]2CCOCC2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000434480531 1069787401 /nfs/dbraw/zinc/78/74/01/1069787401.db2.gz NEFAJFRTIFGTAN-LBPRGKRZSA-N 1 2 416.456 -0.684 20 5 HBBDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000434483792 1069787270 /nfs/dbraw/zinc/78/72/70/1069787270.db2.gz WIWWMWYAIIJKLL-GFCCVEGCSA-N 1 2 406.395 -0.658 20 5 HBBDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000434483793 1069787424 /nfs/dbraw/zinc/78/74/24/1069787424.db2.gz WIWWMWYAIIJKLL-LBPRGKRZSA-N 1 2 406.395 -0.658 20 5 HBBDLO CC(=O)N1CCN(c2ccc(C(=O)NC[C@H]3C[NH+]4CCN3CC4)cc2[N+](=O)[O-])CC1 ZINC000437321748 1070047508 /nfs/dbraw/zinc/04/75/08/1070047508.db2.gz KPMNIALGULPXSI-KRWDZBQOSA-N 1 2 416.482 -0.007 20 5 HBBDLO CC(=O)N1CCN(c2ccc(C(=O)NC[C@@H]3C[NH+]4CCN3CC4)cc2[N+](=O)[O-])CC1 ZINC000437321777 1070047406 /nfs/dbraw/zinc/04/74/06/1070047406.db2.gz KPMNIALGULPXSI-QGZVFWFLSA-N 1 2 416.482 -0.007 20 5 HBBDLO O=C(NC[C@H]1C[NH+]2CCN1CC2)[C@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000437721347 1070076459 /nfs/dbraw/zinc/07/64/59/1070076459.db2.gz HYVZTEKKKPFQRE-DOTOQJQBSA-N 1 2 423.495 -0.136 20 5 HBBDLO O=C(NC[C@@H]1C[NH+]2CCN1CC2)[C@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000437721351 1070076304 /nfs/dbraw/zinc/07/63/04/1070076304.db2.gz HYVZTEKKKPFQRE-NVXWUHKLSA-N 1 2 423.495 -0.136 20 5 HBBDLO O=C(NC[C@H]1C[NH+]2CCN1CC2)[C@@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000437721353 1070076530 /nfs/dbraw/zinc/07/65/30/1070076530.db2.gz HYVZTEKKKPFQRE-RDJZCZTQSA-N 1 2 423.495 -0.136 20 5 HBBDLO O=C(NC[C@@H]1C[NH+]2CCN1CC2)[C@@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000437721356 1070076434 /nfs/dbraw/zinc/07/64/34/1070076434.db2.gz HYVZTEKKKPFQRE-WBVHZDCISA-N 1 2 423.495 -0.136 20 5 HBBDLO Cc1nc(NCC[N@H+]2CCCOCC2)nc(NCCN2CCCOCC2)c1[N+](=O)[O-] ZINC000445664160 1071426266 /nfs/dbraw/zinc/42/62/66/1071426266.db2.gz JJDSLZCSIJRFFH-UHFFFAOYSA-N 1 2 423.518 -0.195 20 5 HBBDLO Cc1nc(NCC[N@@H+]2CCCOCC2)nc(NCCN2CCCOCC2)c1[N+](=O)[O-] ZINC000445664160 1071426259 /nfs/dbraw/zinc/42/62/59/1071426259.db2.gz JJDSLZCSIJRFFH-UHFFFAOYSA-N 1 2 423.518 -0.195 20 5 HBBDLO CN1CCN(S(=O)(=O)c2ccc(NC[C@H]3C[NH+]4CCN3CC4)c([N+](=O)[O-])c2)CC1 ZINC000446883720 1071530903 /nfs/dbraw/zinc/53/09/03/1071530903.db2.gz LEQIEPNDCCVKHN-HNNXBMFYSA-N 1 2 424.527 -0.057 20 5 HBBDLO CN1CCN(S(=O)(=O)c2ccc(NC[C@@H]3C[NH+]4CCN3CC4)c([N+](=O)[O-])c2)CC1 ZINC000446883722 1071530813 /nfs/dbraw/zinc/53/08/13/1071530813.db2.gz LEQIEPNDCCVKHN-OAHLLOKOSA-N 1 2 424.527 -0.057 20 5 HBBDLO O=C(NCCc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccn(CC[NH+]2CCOCC2)n1 ZINC000448508473 1069587861 /nfs/dbraw/zinc/58/78/61/1069587861.db2.gz SUAQKOKDMAWEPC-UHFFFAOYSA-N 1 2 416.438 0.421 20 5 HBBDLO O=C(NCc1ccccc1[N+](=O)[O-])C(=O)Nc1ccn(CC[NH+]2CCOCC2)n1 ZINC000448512597 1069590832 /nfs/dbraw/zinc/59/08/32/1069590832.db2.gz MGQKIWGPNNMUJG-UHFFFAOYSA-N 1 2 402.411 0.378 20 5 HBBDLO NS(=O)(=O)CCN1CCN(C(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)CC1 ZINC000467315663 1072003301 /nfs/dbraw/zinc/00/33/01/1072003301.db2.gz RCDBIEQBWSNWOD-UHFFFAOYSA-N 1 2 408.440 -0.173 20 5 HBBDLO O=C(NCCc1ccccc1[N+](=O)[O-])C(=O)Nc1ccn(CC[NH+]2CCOCC2)n1 ZINC000467996312 1072040787 /nfs/dbraw/zinc/04/07/87/1072040787.db2.gz UIRNUWFWLKFQBP-UHFFFAOYSA-N 1 2 416.438 0.421 20 5 HBBDLO Cn1nc([N+](=O)[O-])cc1C(=O)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000477036018 1069532631 /nfs/dbraw/zinc/53/26/31/1069532631.db2.gz QZUQGFDEPAFCSB-UHFFFAOYSA-N 1 2 402.415 -0.083 20 5 HBBDLO Cn1nc([N+](=O)[O-])cc1C(=O)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000477036018 1069532622 /nfs/dbraw/zinc/53/26/22/1069532622.db2.gz QZUQGFDEPAFCSB-UHFFFAOYSA-N 1 2 402.415 -0.083 20 5 HBBDLO CN(C)S(=O)(=O)c1ccc(N(C)C[C@@H](O)C[NH+]2CCOCC2)c([N+](=O)[O-])c1 ZINC000477123826 1069538697 /nfs/dbraw/zinc/53/86/97/1069538697.db2.gz URKIPJIEYSIULQ-CYBMUJFWSA-N 1 2 402.473 -0.026 20 5 HBBDLO CN(C)S(=O)(=O)c1ccc(N(C)C[C@H](O)C[NH+]2CCOCC2)c([N+](=O)[O-])c1 ZINC000477123827 1069538766 /nfs/dbraw/zinc/53/87/66/1069538766.db2.gz URKIPJIEYSIULQ-ZDUSSCGKSA-N 1 2 402.473 -0.026 20 5 HBBDLO NC(=O)c1ccc(CN2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2=O)c([N+](=O)[O-])c1 ZINC000477626741 1069593157 /nfs/dbraw/zinc/59/31/57/1069593157.db2.gz HOMCUMYTMSXFSO-UHFFFAOYSA-N 1 2 419.394 -0.293 20 5 HBBDLO O=C(Cn1cc([N+](=O)[O-])cn1)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000478669887 1068690574 /nfs/dbraw/zinc/69/05/74/1068690574.db2.gz RLFLACOTVUCZNF-UHFFFAOYSA-N 1 2 423.455 -0.546 20 5 HBBDLO CCn1nc(C)c([N+](=O)[O-])c1N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000479930810 1068716539 /nfs/dbraw/zinc/71/65/39/1068716539.db2.gz OIDXOKSCRLIYGK-UHFFFAOYSA-N 1 2 401.493 -0.266 20 5 HBBDLO Cn1nc([N+](=O)[O-])cc1C(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000481374150 1070210758 /nfs/dbraw/zinc/21/07/58/1070210758.db2.gz RHLWMMHVQMVRGO-UHFFFAOYSA-N 1 2 423.455 -0.395 20 5 HBBDLO O=C(NCC(=O)N1CC[NH+](CCn2cncn2)CC1)NCc1ccc([N+](=O)[O-])cc1 ZINC000487583759 1070541510 /nfs/dbraw/zinc/54/15/10/1070541510.db2.gz JTLUGSSBUBJGPN-UHFFFAOYSA-N 1 2 416.442 -0.170 20 5 HBBDLO O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N1CC[NH+](CCn2cncn2)CC1 ZINC000487596375 1070542281 /nfs/dbraw/zinc/54/22/81/1070542281.db2.gz JTVCPKAZEPSENK-UHFFFAOYSA-N 1 2 413.394 -0.373 20 5 HBBDLO C[C@@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)[NH+]1CCC(n2ccc([N+](=O)[O-])n2)CC1 ZINC000489005271 1069229480 /nfs/dbraw/zinc/22/94/80/1069229480.db2.gz DEDFNPJKJHMBMZ-JTQLQIEISA-N 1 2 405.415 -0.321 20 5 HBBDLO C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)[NH+]1CCC(n2ccc([N+](=O)[O-])n2)CC1 ZINC000489005272 1069229432 /nfs/dbraw/zinc/22/94/32/1069229432.db2.gz DEDFNPJKJHMBMZ-SNVBAGLBSA-N 1 2 405.415 -0.321 20 5 HBBDLO COCCn1c(N)c(C(=O)C[NH+]2CCC(n3ccc([N+](=O)[O-])n3)CC2)c(=O)[nH]c1=O ZINC000489030219 1069240558 /nfs/dbraw/zinc/24/05/58/1069240558.db2.gz WLWSYZDWXKQPPE-UHFFFAOYSA-N 1 2 421.414 -0.198 20 5 HBBDLO O=C(N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)c1cc2c(c([N+](=O)[O-])c1)OCO2 ZINC000489881434 1070628873 /nfs/dbraw/zinc/62/88/73/1070628873.db2.gz FTMDFJBDQYFFGB-CYBMUJFWSA-N 1 2 406.395 -0.014 20 5 HBBDLO O=C(N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)c1cc2c(c([N+](=O)[O-])c1)OCO2 ZINC000489881436 1070628822 /nfs/dbraw/zinc/62/88/22/1070628822.db2.gz FTMDFJBDQYFFGB-ZDUSSCGKSA-N 1 2 406.395 -0.014 20 5 HBBDLO O=C(Cn1cnc([N+](=O)[O-])n1)N[C@@H]1CCCN(c2cc(N3CCOCC3)[nH+]cn2)C1 ZINC000495216909 1071653747 /nfs/dbraw/zinc/65/37/47/1071653747.db2.gz GLVJTNLULJGQJC-CYBMUJFWSA-N 1 2 417.430 -0.402 20 5 HBBDLO O=C(Cn1cnc([N+](=O)[O-])n1)N[C@@H]1CCCN(c2cc(N3CCOCC3)nc[nH+]2)C1 ZINC000495216909 1071653740 /nfs/dbraw/zinc/65/37/40/1071653740.db2.gz GLVJTNLULJGQJC-CYBMUJFWSA-N 1 2 417.430 -0.402 20 5 HBBDLO O=C(Cn1cnc([N+](=O)[O-])n1)N[C@H]1CCCN(c2cc(N3CCOCC3)[nH+]cn2)C1 ZINC000495216910 1071653776 /nfs/dbraw/zinc/65/37/76/1071653776.db2.gz GLVJTNLULJGQJC-ZDUSSCGKSA-N 1 2 417.430 -0.402 20 5 HBBDLO O=C(Cn1cnc([N+](=O)[O-])n1)N[C@H]1CCCN(c2cc(N3CCOCC3)nc[nH+]2)C1 ZINC000495216910 1071653773 /nfs/dbraw/zinc/65/37/73/1071653773.db2.gz GLVJTNLULJGQJC-ZDUSSCGKSA-N 1 2 417.430 -0.402 20 5 HBBDLO COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CNC(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000496931552 1071764316 /nfs/dbraw/zinc/76/43/16/1071764316.db2.gz FEELMBBKPMELKP-LBPRGKRZSA-N 1 2 405.367 -0.043 20 5 HBBDLO COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000496931552 1071764305 /nfs/dbraw/zinc/76/43/05/1071764305.db2.gz FEELMBBKPMELKP-LBPRGKRZSA-N 1 2 405.367 -0.043 20 5 HBBDLO COc1ccc(C(=O)NCC(=O)N(C)C[C@H](O)C[NH+]2CCOCC2)cc1[N+](=O)[O-] ZINC000497002038 1071769724 /nfs/dbraw/zinc/76/97/24/1071769724.db2.gz BKQXMRFRNLPYKE-AWEZNQCLSA-N 1 2 410.427 -0.515 20 5 HBBDLO COc1ccc(C(=O)NCC(=O)N(C)C[C@@H](O)C[NH+]2CCOCC2)cc1[N+](=O)[O-] ZINC000497002070 1071769696 /nfs/dbraw/zinc/76/96/96/1071769696.db2.gz BKQXMRFRNLPYKE-CQSZACIVSA-N 1 2 410.427 -0.515 20 5 HBBDLO COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21 ZINC000497017782 1071769614 /nfs/dbraw/zinc/76/96/14/1071769614.db2.gz GDEMMQQYQOTUJF-LBPRGKRZSA-N 1 2 403.351 -0.056 20 5 HBBDLO COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21 ZINC000497017782 1071769603 /nfs/dbraw/zinc/76/96/03/1071769603.db2.gz GDEMMQQYQOTUJF-LBPRGKRZSA-N 1 2 403.351 -0.056 20 5 HBBDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-] ZINC000497018055 1071769737 /nfs/dbraw/zinc/76/97/37/1071769737.db2.gz HTFAPTPKUXNXHY-CYBMUJFWSA-N 1 2 412.468 -0.063 20 5 HBBDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-] ZINC000497018059 1071769654 /nfs/dbraw/zinc/76/96/54/1071769654.db2.gz HTFAPTPKUXNXHY-ZDUSSCGKSA-N 1 2 412.468 -0.063 20 5 HBBDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21 ZINC000497037631 1071771373 /nfs/dbraw/zinc/77/13/73/1071771373.db2.gz XORYZDATEYZLAE-AWEZNQCLSA-N 1 2 408.411 -0.528 20 5 HBBDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21 ZINC000497037638 1071771404 /nfs/dbraw/zinc/77/14/04/1071771404.db2.gz XORYZDATEYZLAE-CQSZACIVSA-N 1 2 408.411 -0.528 20 5 HBBDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1 ZINC000497048065 1071771479 /nfs/dbraw/zinc/77/14/79/1071771479.db2.gz BRXRZYGZXWTGQX-KBPBESRZSA-N 1 2 410.427 -0.056 20 5 HBBDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1 ZINC000497048066 1071771438 /nfs/dbraw/zinc/77/14/38/1071771438.db2.gz BRXRZYGZXWTGQX-KGLIPLIRSA-N 1 2 410.427 -0.056 20 5 HBBDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1 ZINC000497048067 1071771385 /nfs/dbraw/zinc/77/13/85/1071771385.db2.gz BRXRZYGZXWTGQX-UONOGXRCSA-N 1 2 410.427 -0.056 20 5 HBBDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1 ZINC000497048068 1071771649 /nfs/dbraw/zinc/77/16/49/1071771649.db2.gz BRXRZYGZXWTGQX-ZIAGYGMSSA-N 1 2 410.427 -0.056 20 5 HBBDLO Cc1ncc([N+](=O)[O-])cc1C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000498186860 1071857324 /nfs/dbraw/zinc/85/73/24/1071857324.db2.gz CFBKDGOBWNRKCD-UHFFFAOYSA-N 1 2 412.472 -0.452 20 5 HBBDLO Cn1ncc([N+](=O)[O-])c1C(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000500701544 1069331957 /nfs/dbraw/zinc/33/19/57/1069331957.db2.gz DTZHLPPTXISXAO-UHFFFAOYSA-N 1 2 423.455 -0.395 20 5 HBBDLO O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C[C@H](O)C[NH+]3CCOCC3)CC2)cc1 ZINC000501699147 1069573206 /nfs/dbraw/zinc/57/32/06/1069573206.db2.gz HYAYBSDICIPJRG-INIZCTEOSA-N 1 2 414.484 -0.406 20 5 HBBDLO O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C[C@@H](O)C[NH+]3CCOCC3)CC2)cc1 ZINC000501699151 1069573379 /nfs/dbraw/zinc/57/33/79/1069573379.db2.gz HYAYBSDICIPJRG-MRXNPFEDSA-N 1 2 414.484 -0.406 20 5 HBBDLO Cn1ncc([N+](=O)[O-])c1C(=O)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000501722995 1069573191 /nfs/dbraw/zinc/57/31/91/1069573191.db2.gz BUFAYAMFVMKBLW-UHFFFAOYSA-N 1 2 402.415 -0.083 20 5 HBBDLO Cn1ncc([N+](=O)[O-])c1C(=O)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000501722995 1069573188 /nfs/dbraw/zinc/57/31/88/1069573188.db2.gz BUFAYAMFVMKBLW-UHFFFAOYSA-N 1 2 402.415 -0.083 20 5 HBBDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)C(=O)NCc1nc2cc([N+](=O)[O-])ccc2[nH]1 ZINC000502826410 1069636728 /nfs/dbraw/zinc/63/67/28/1069636728.db2.gz MLZKHSIGYVRQSB-CYBMUJFWSA-N 1 2 420.426 -0.761 20 5 HBBDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)C(=O)NCc1nc2cc([N+](=O)[O-])ccc2[nH]1 ZINC000502826413 1069636758 /nfs/dbraw/zinc/63/67/58/1069636758.db2.gz MLZKHSIGYVRQSB-ZDUSSCGKSA-N 1 2 420.426 -0.761 20 5 HBBDLO O=C(NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)c1cc([N+](=O)[O-])n[nH]1 ZINC000506453994 1070213152 /nfs/dbraw/zinc/21/31/52/1070213152.db2.gz WABZLXFKCFRNIT-UHFFFAOYSA-N 1 2 409.428 -0.405 20 5 HBBDLO C[C@](O)(CNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C[NH+]1CCOCC1 ZINC000513832132 1069766778 /nfs/dbraw/zinc/76/67/78/1069766778.db2.gz DHOCALOAQOTYQI-INIZCTEOSA-N 1 2 401.441 -0.189 20 5 HBBDLO C[C@@](O)(CNC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C[NH+]1CCOCC1 ZINC000513832133 1069766656 /nfs/dbraw/zinc/76/66/56/1069766656.db2.gz DHOCALOAQOTYQI-MRXNPFEDSA-N 1 2 401.441 -0.189 20 5 HBBDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1 ZINC000513837051 1069767651 /nfs/dbraw/zinc/76/76/51/1069767651.db2.gz SXFZRFSYQCRDDM-CYBMUJFWSA-N 1 2 401.441 -0.237 20 5 HBBDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1 ZINC000513837052 1069767560 /nfs/dbraw/zinc/76/75/60/1069767560.db2.gz SXFZRFSYQCRDDM-ZDUSSCGKSA-N 1 2 401.441 -0.237 20 5 HBBDLO C[C@H](C[NH+]1CCOCC1)NC(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000514206268 1069805105 /nfs/dbraw/zinc/80/51/05/1069805105.db2.gz MXWGLCBTFRCTMC-CYBMUJFWSA-N 1 2 415.472 -0.107 20 5 HBBDLO C[C@@H](C[NH+]1CCOCC1)NC(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000514206269 1069805588 /nfs/dbraw/zinc/80/55/88/1069805588.db2.gz MXWGLCBTFRCTMC-ZDUSSCGKSA-N 1 2 415.472 -0.107 20 5 HBBDLO C[C@H](C[NH+]1CCOCC1)NC(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000514207080 1069805337 /nfs/dbraw/zinc/80/53/37/1069805337.db2.gz YWCVJFBDKDKKDM-CYBMUJFWSA-N 1 2 415.472 -0.107 20 5 HBBDLO C[C@@H](C[NH+]1CCOCC1)NC(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000514207081 1069805009 /nfs/dbraw/zinc/80/50/09/1069805009.db2.gz YWCVJFBDKDKKDM-ZDUSSCGKSA-N 1 2 415.472 -0.107 20 5 HBBDLO CCNC(=O)C[N@H+]1CCCN(C(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)CC1 ZINC000516385985 1070016549 /nfs/dbraw/zinc/01/65/49/1070016549.db2.gz YDUQDDBHSCOJFH-UHFFFAOYSA-N 1 2 419.438 -0.009 20 5 HBBDLO CCNC(=O)C[N@@H+]1CCCN(C(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)CC1 ZINC000516385985 1070016537 /nfs/dbraw/zinc/01/65/37/1070016537.db2.gz YDUQDDBHSCOJFH-UHFFFAOYSA-N 1 2 419.438 -0.009 20 5 HBBDLO C[C@@H]1COCC[N@H+]1CCNC(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000517107866 1070072681 /nfs/dbraw/zinc/07/26/81/1070072681.db2.gz OTSLLNYVECMEPS-CYBMUJFWSA-N 1 2 415.472 -0.107 20 5 HBBDLO C[C@@H]1COCC[N@@H+]1CCNC(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000517107866 1070072663 /nfs/dbraw/zinc/07/26/63/1070072663.db2.gz OTSLLNYVECMEPS-CYBMUJFWSA-N 1 2 415.472 -0.107 20 5 HBBDLO C[C@H]1COCC[N@H+]1CCNC(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000517107868 1070072796 /nfs/dbraw/zinc/07/27/96/1070072796.db2.gz OTSLLNYVECMEPS-ZDUSSCGKSA-N 1 2 415.472 -0.107 20 5 HBBDLO C[C@H]1COCC[N@@H+]1CCNC(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000517107868 1070072778 /nfs/dbraw/zinc/07/27/78/1070072778.db2.gz OTSLLNYVECMEPS-ZDUSSCGKSA-N 1 2 415.472 -0.107 20 5 HBBDLO C[C@H](C[NH+]1CCOCC1)NC(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000518047444 1070173537 /nfs/dbraw/zinc/17/35/37/1070173537.db2.gz ILDIQVAMNGNZPH-GFCCVEGCSA-N 1 2 415.472 -0.119 20 5 HBBDLO C[C@@H](C[NH+]1CCOCC1)NC(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000518047445 1070173416 /nfs/dbraw/zinc/17/34/16/1070173416.db2.gz ILDIQVAMNGNZPH-LBPRGKRZSA-N 1 2 415.472 -0.119 20 5 HBBDLO Cc1n[nH]c(C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c1[N+](=O)[O-] ZINC000522203897 1071064445 /nfs/dbraw/zinc/06/44/45/1071064445.db2.gz ZZJOIJZXBKGCDS-UHFFFAOYSA-N 1 2 423.455 -0.097 20 5 HBBDLO CN(CC[NH+]1CCOCC1)C(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000522655671 1071193367 /nfs/dbraw/zinc/19/33/67/1071193367.db2.gz VNELWBJWPOFRIQ-UHFFFAOYSA-N 1 2 415.472 -0.153 20 5 HBBDLO Cc1nn(CCC(=O)N[C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)c(C)c1[N+](=O)[O-] ZINC000522855182 1071223857 /nfs/dbraw/zinc/22/38/57/1071223857.db2.gz TZHISZYKBCKTTM-HNNXBMFYSA-N 1 2 408.459 -0.152 20 5 HBBDLO Cc1nn(CCC(=O)N[C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)c(C)c1[N+](=O)[O-] ZINC000522855183 1071223591 /nfs/dbraw/zinc/22/35/91/1071223591.db2.gz TZHISZYKBCKTTM-OAHLLOKOSA-N 1 2 408.459 -0.152 20 5 HBBDLO C[C@@H]1C[N@@H+](CCNC(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CCO1 ZINC000523713332 1071379369 /nfs/dbraw/zinc/37/93/69/1071379369.db2.gz GFXFNSNCYZAMNG-GFCCVEGCSA-N 1 2 415.472 -0.119 20 5 HBBDLO C[C@@H]1C[N@H+](CCNC(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CCO1 ZINC000523713332 1071379358 /nfs/dbraw/zinc/37/93/58/1071379358.db2.gz GFXFNSNCYZAMNG-GFCCVEGCSA-N 1 2 415.472 -0.119 20 5 HBBDLO C[C@H]1C[N@@H+](CCNC(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CCO1 ZINC000523713333 1071379199 /nfs/dbraw/zinc/37/91/99/1071379199.db2.gz GFXFNSNCYZAMNG-LBPRGKRZSA-N 1 2 415.472 -0.119 20 5 HBBDLO C[C@H]1C[N@H+](CCNC(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CCO1 ZINC000523713333 1071379183 /nfs/dbraw/zinc/37/91/83/1071379183.db2.gz GFXFNSNCYZAMNG-LBPRGKRZSA-N 1 2 415.472 -0.119 20 5 HBBDLO C[C@H](C[NH+]1CCOCC1)NC(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000523983780 1071403120 /nfs/dbraw/zinc/40/31/20/1071403120.db2.gz RALNHKOSIZZKDO-CYBMUJFWSA-N 1 2 415.472 -0.107 20 5 HBBDLO C[C@@H](C[NH+]1CCOCC1)NC(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000523983781 1071403164 /nfs/dbraw/zinc/40/31/64/1071403164.db2.gz RALNHKOSIZZKDO-ZDUSSCGKSA-N 1 2 415.472 -0.107 20 5 HBBDLO C[C@@H]1COCC[N@H+]1CCNC(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000524201133 1071422133 /nfs/dbraw/zinc/42/21/33/1071422133.db2.gz DIPYVOHQOGTACS-CYBMUJFWSA-N 1 2 415.472 -0.107 20 5 HBBDLO C[C@@H]1COCC[N@@H+]1CCNC(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000524201133 1071422126 /nfs/dbraw/zinc/42/21/26/1071422126.db2.gz DIPYVOHQOGTACS-CYBMUJFWSA-N 1 2 415.472 -0.107 20 5 HBBDLO C[C@H]1COCC[N@H+]1CCNC(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000524201134 1071422159 /nfs/dbraw/zinc/42/21/59/1071422159.db2.gz DIPYVOHQOGTACS-ZDUSSCGKSA-N 1 2 415.472 -0.107 20 5 HBBDLO C[C@H]1COCC[N@@H+]1CCNC(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000524201134 1071422157 /nfs/dbraw/zinc/42/21/57/1071422157.db2.gz DIPYVOHQOGTACS-ZDUSSCGKSA-N 1 2 415.472 -0.107 20 5 HBBDLO O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)N1CC[NH+](CCn2cncn2)CC1 ZINC000524832336 1071478700 /nfs/dbraw/zinc/47/87/00/1071478700.db2.gz PJYZQWJNEVASSG-UHFFFAOYSA-N 1 2 415.410 -0.244 20 5 HBBDLO COc1ccc(C(=O)NCC(=O)N2CC[NH+](CCn3cncn3)CC2)cc1[N+](=O)[O-] ZINC000531157467 1069104576 /nfs/dbraw/zinc/10/45/76/1069104576.db2.gz RRJVSQGRNWTLDO-UHFFFAOYSA-N 1 2 417.426 -0.231 20 5 HBBDLO O=C([C@@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CC[NH+](CCO)CC1 ZINC000531261574 1069107692 /nfs/dbraw/zinc/10/76/92/1069107692.db2.gz DEAYFKMNQWHPLM-INIZCTEOSA-N 1 2 412.468 -0.116 20 5 HBBDLO O=C([C@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CC[NH+](CCO)CC1 ZINC000531261575 1069108286 /nfs/dbraw/zinc/10/82/86/1069108286.db2.gz DEAYFKMNQWHPLM-MRXNPFEDSA-N 1 2 412.468 -0.116 20 5 HBBDLO CCn1cc(S(=O)(=O)NCCCC[NH+]2CCN(CCO)CC2)c([N+](=O)[O-])n1 ZINC000532853724 1069242543 /nfs/dbraw/zinc/24/25/43/1069242543.db2.gz KZGYSSBZICTGQE-UHFFFAOYSA-N 1 2 404.493 -0.520 20 5 HBBDLO Cc1ccc([N+](=O)[O-])cc1NC(=O)C[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1 ZINC000533060060 1069259233 /nfs/dbraw/zinc/25/92/33/1069259233.db2.gz BDJKDFFDAHEZDQ-CVEARBPZSA-N 1 2 412.468 -0.071 20 5 HBBDLO Cc1ccc([N+](=O)[O-])cc1NC(=O)C[NH2+][C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1 ZINC000533060061 1069259468 /nfs/dbraw/zinc/25/94/68/1069259468.db2.gz BDJKDFFDAHEZDQ-HOTGVXAUSA-N 1 2 412.468 -0.071 20 5 HBBDLO Cc1ccc([N+](=O)[O-])cc1NC(=O)C[NH2+][C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1 ZINC000533060062 1069259353 /nfs/dbraw/zinc/25/93/53/1069259353.db2.gz BDJKDFFDAHEZDQ-HZPDHXFCSA-N 1 2 412.468 -0.071 20 5 HBBDLO Cc1ccc([N+](=O)[O-])cc1NC(=O)C[NH2+][C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1 ZINC000533060063 1069258993 /nfs/dbraw/zinc/25/89/93/1069258993.db2.gz BDJKDFFDAHEZDQ-JKSUJKDBSA-N 1 2 412.468 -0.071 20 5 HBBDLO C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)[N@H+]1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1 ZINC000533378222 1069278490 /nfs/dbraw/zinc/27/84/90/1069278490.db2.gz CPTXVZNEYQVYDY-GHMZBOCLSA-N 1 2 417.426 -0.273 20 5 HBBDLO C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)[N@@H+]1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1 ZINC000533378222 1069278479 /nfs/dbraw/zinc/27/84/79/1069278479.db2.gz CPTXVZNEYQVYDY-GHMZBOCLSA-N 1 2 417.426 -0.273 20 5 HBBDLO C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)[N@H+]1CC[C@H](Nc2ccc([N+](=O)[O-])cn2)C1 ZINC000533378231 1069278516 /nfs/dbraw/zinc/27/85/16/1069278516.db2.gz CPTXVZNEYQVYDY-MNOVXSKESA-N 1 2 417.426 -0.273 20 5 HBBDLO C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)[N@@H+]1CC[C@H](Nc2ccc([N+](=O)[O-])cn2)C1 ZINC000533378231 1069278509 /nfs/dbraw/zinc/27/85/09/1069278509.db2.gz CPTXVZNEYQVYDY-MNOVXSKESA-N 1 2 417.426 -0.273 20 5 HBBDLO C[C@@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)[N@H+]1CC[C@H](Nc2ccc([N+](=O)[O-])cn2)C1 ZINC000533378232 1069278396 /nfs/dbraw/zinc/27/83/96/1069278396.db2.gz CPTXVZNEYQVYDY-QWRGUYRKSA-N 1 2 417.426 -0.273 20 5 HBBDLO C[C@@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)[N@@H+]1CC[C@H](Nc2ccc([N+](=O)[O-])cn2)C1 ZINC000533378232 1069278386 /nfs/dbraw/zinc/27/83/86/1069278386.db2.gz CPTXVZNEYQVYDY-QWRGUYRKSA-N 1 2 417.426 -0.273 20 5 HBBDLO C[C@@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)[N@H+]1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1 ZINC000533378236 1069278428 /nfs/dbraw/zinc/27/84/28/1069278428.db2.gz CPTXVZNEYQVYDY-WDEREUQCSA-N 1 2 417.426 -0.273 20 5 HBBDLO C[C@@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)[N@@H+]1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1 ZINC000533378236 1069278416 /nfs/dbraw/zinc/27/84/16/1069278416.db2.gz CPTXVZNEYQVYDY-WDEREUQCSA-N 1 2 417.426 -0.273 20 5 HBBDLO O=C1[C@H]([NH2+][C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)CCN1c1cccc([N+](=O)[O-])c1 ZINC000533379910 1069280015 /nfs/dbraw/zinc/28/00/15/1069280015.db2.gz GJNKJMCUENDNDS-BRWVUGGUSA-N 1 2 424.479 -0.213 20 5 HBBDLO O=C1[C@H]([NH2+][C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)CCN1c1cccc([N+](=O)[O-])c1 ZINC000533379923 1069280092 /nfs/dbraw/zinc/28/00/92/1069280092.db2.gz GJNKJMCUENDNDS-IKGGRYGDSA-N 1 2 424.479 -0.213 20 5 HBBDLO O=C1[C@H]([NH2+][C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)CCN1c1cccc([N+](=O)[O-])c1 ZINC000533379925 1069279973 /nfs/dbraw/zinc/27/99/73/1069279973.db2.gz GJNKJMCUENDNDS-IXDOHACOSA-N 1 2 424.479 -0.213 20 5 HBBDLO O=C1[C@H]([NH2+][C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)CCN1c1cccc([N+](=O)[O-])c1 ZINC000533379926 1069279897 /nfs/dbraw/zinc/27/98/97/1069279897.db2.gz GJNKJMCUENDNDS-ZACQAIPSSA-N 1 2 424.479 -0.213 20 5 HBBDLO O=C(C[NH2+][C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1)N1CCc2cc([N+](=O)[O-])ccc21 ZINC000533517205 1069291442 /nfs/dbraw/zinc/29/14/42/1069291442.db2.gz CPKOOZDEWVNKPO-DOTOQJQBSA-N 1 2 424.479 -0.429 20 5 HBBDLO O=C(C[NH2+][C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1)N1CCc2cc([N+](=O)[O-])ccc21 ZINC000533517208 1069291423 /nfs/dbraw/zinc/29/14/23/1069291423.db2.gz CPKOOZDEWVNKPO-NVXWUHKLSA-N 1 2 424.479 -0.429 20 5 HBBDLO O=C(C[NH2+][C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1)N1CCc2cc([N+](=O)[O-])ccc21 ZINC000533517209 1069291268 /nfs/dbraw/zinc/29/12/68/1069291268.db2.gz CPKOOZDEWVNKPO-RDJZCZTQSA-N 1 2 424.479 -0.429 20 5 HBBDLO O=C(C[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1)N1CCc2cc([N+](=O)[O-])ccc21 ZINC000533517210 1069291248 /nfs/dbraw/zinc/29/12/48/1069291248.db2.gz CPKOOZDEWVNKPO-WBVHZDCISA-N 1 2 424.479 -0.429 20 5 HBBDLO Cc1cc([N+](=O)[O-])ccc1NC(=O)C[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1 ZINC000533519849 1069293113 /nfs/dbraw/zinc/29/31/13/1069293113.db2.gz VFBXEWVXQIWORL-CVEARBPZSA-N 1 2 412.468 -0.071 20 5 HBBDLO Cc1cc([N+](=O)[O-])ccc1NC(=O)C[NH2+][C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1 ZINC000533519850 1069293132 /nfs/dbraw/zinc/29/31/32/1069293132.db2.gz VFBXEWVXQIWORL-HOTGVXAUSA-N 1 2 412.468 -0.071 20 5 HBBDLO Cc1cc([N+](=O)[O-])ccc1NC(=O)C[NH2+][C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1 ZINC000533519851 1069293835 /nfs/dbraw/zinc/29/38/35/1069293835.db2.gz VFBXEWVXQIWORL-HZPDHXFCSA-N 1 2 412.468 -0.071 20 5 HBBDLO Cc1cc([N+](=O)[O-])ccc1NC(=O)C[NH2+][C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1 ZINC000533519852 1069293756 /nfs/dbraw/zinc/29/37/56/1069293756.db2.gz VFBXEWVXQIWORL-JKSUJKDBSA-N 1 2 412.468 -0.071 20 5 HBBDLO CCn1cc(S(=O)(=O)N2CCN(c3[nH+]cnc4c3cnn4C)CC2)c([N+](=O)[O-])n1 ZINC000533631460 1069300620 /nfs/dbraw/zinc/30/06/20/1069300620.db2.gz JRYQPVNVWLJFSD-UHFFFAOYSA-N 1 2 421.443 -0.001 20 5 HBBDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000537286751 1069349641 /nfs/dbraw/zinc/34/96/41/1069349641.db2.gz KSKOWNLWJOGDLG-CYBMUJFWSA-N 1 2 416.456 -0.975 20 5 HBBDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000537286755 1069349450 /nfs/dbraw/zinc/34/94/50/1069349450.db2.gz KSKOWNLWJOGDLG-ZDUSSCGKSA-N 1 2 416.456 -0.975 20 5 HBBDLO CCc1nn(C)c(N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1[N+](=O)[O-] ZINC000537640139 1069458041 /nfs/dbraw/zinc/45/80/41/1069458041.db2.gz CEXJLZNTJMIIBJ-UHFFFAOYSA-N 1 2 401.493 -0.495 20 5 HBBDLO Cn1cc([N+](=O)[O-])c(C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)n1 ZINC000540116406 1071327608 /nfs/dbraw/zinc/32/76/08/1071327608.db2.gz SWPPLFYNQBLJJI-UHFFFAOYSA-N 1 2 423.455 -0.395 20 5 HBBDLO Cn1cc([N+](=O)[O-])c(C(=O)N2CCN(c3cc(N4CCOCC4)[nH+]cn3)CC2)n1 ZINC000540126281 1071328179 /nfs/dbraw/zinc/32/81/79/1071328179.db2.gz NRUMGSYLEVNFKE-UHFFFAOYSA-N 1 2 402.415 -0.083 20 5 HBBDLO Cn1cc([N+](=O)[O-])c(C(=O)N2CCN(c3cc(N4CCOCC4)nc[nH+]3)CC2)n1 ZINC000540126281 1071328164 /nfs/dbraw/zinc/32/81/64/1071328164.db2.gz NRUMGSYLEVNFKE-UHFFFAOYSA-N 1 2 402.415 -0.083 20 5 HBBDLO O=C(CN1CCOCC1)N1CC[NH+](C[C@H](O)COc2ccccc2[N+](=O)[O-])CC1 ZINC000541281115 1071441331 /nfs/dbraw/zinc/44/13/31/1071441331.db2.gz MKFNMZOETOYVFX-INIZCTEOSA-N 1 2 408.455 -0.189 20 5 HBBDLO O=C(CN1CCOCC1)N1CC[NH+](C[C@@H](O)COc2ccccc2[N+](=O)[O-])CC1 ZINC000541281125 1071441136 /nfs/dbraw/zinc/44/11/36/1071441136.db2.gz MKFNMZOETOYVFX-MRXNPFEDSA-N 1 2 408.455 -0.189 20 5 HBBDLO O=C(CN1C(=O)CCC1=O)N1CC[NH+](C[C@H](O)COc2ccccc2[N+](=O)[O-])CC1 ZINC000541349201 1071446185 /nfs/dbraw/zinc/44/61/85/1071446185.db2.gz XZDLRXMWFSFYGZ-AWEZNQCLSA-N 1 2 420.422 -0.372 20 5 HBBDLO O=C(CN1C(=O)CCC1=O)N1CC[NH+](C[C@@H](O)COc2ccccc2[N+](=O)[O-])CC1 ZINC000541349207 1071446330 /nfs/dbraw/zinc/44/63/30/1071446330.db2.gz XZDLRXMWFSFYGZ-CQSZACIVSA-N 1 2 420.422 -0.372 20 5 HBBDLO O=C(CN1CC[NH+](C[C@H](O)COc2ccccc2[N+](=O)[O-])CC1)N1CCOCC1 ZINC000542212483 1071518651 /nfs/dbraw/zinc/51/86/51/1071518651.db2.gz MJFIDNTYMHCTKQ-INIZCTEOSA-N 1 2 408.455 -0.189 20 5 HBBDLO O=C(CN1CC[NH+](C[C@@H](O)COc2ccccc2[N+](=O)[O-])CC1)N1CCOCC1 ZINC000542212484 1071518642 /nfs/dbraw/zinc/51/86/42/1071518642.db2.gz MJFIDNTYMHCTKQ-MRXNPFEDSA-N 1 2 408.455 -0.189 20 5 HBBDLO CCc1n[nH]c(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1[N+](=O)[O-] ZINC000549445195 1069084857 /nfs/dbraw/zinc/08/48/57/1069084857.db2.gz LFHPSQRSKMPCJD-UHFFFAOYSA-N 1 2 415.476 -0.870 20 5 HBBDLO CCc1[nH]nc(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1[N+](=O)[O-] ZINC000549445195 1069084851 /nfs/dbraw/zinc/08/48/51/1069084851.db2.gz LFHPSQRSKMPCJD-UHFFFAOYSA-N 1 2 415.476 -0.870 20 5 HBBDLO COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000552124035 1069770054 /nfs/dbraw/zinc/77/00/54/1069770054.db2.gz ZOHPZYLRXWBHSW-NSHDSACASA-N 1 2 401.335 -0.186 20 5 HBBDLO COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000552124035 1069770048 /nfs/dbraw/zinc/77/00/48/1069770048.db2.gz ZOHPZYLRXWBHSW-NSHDSACASA-N 1 2 401.335 -0.186 20 5 HBBDLO O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N1CCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000553075975 1069909999 /nfs/dbraw/zinc/90/99/99/1069909999.db2.gz OVOYBDXJODLFOY-NSHDSACASA-N 1 2 408.396 -0.241 20 5 HBBDLO O=C1N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N1CCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000553075975 1069909992 /nfs/dbraw/zinc/90/99/92/1069909992.db2.gz OVOYBDXJODLFOY-NSHDSACASA-N 1 2 408.396 -0.241 20 5 HBBDLO C[NH+]1CCN(C(=O)c2cnn3c2C[C@H](CNC(=O)c2cc([N+](=O)[O-])n[nH]2)CC3)CC1 ZINC000557085353 1072034379 /nfs/dbraw/zinc/03/43/79/1072034379.db2.gz MFNDSCUDGOADKJ-GFCCVEGCSA-N 1 2 416.442 -0.106 20 5 HBBDLO C[NH+]1CCN(C(=O)c2cnn3c2C[C@@H](CNC(=O)c2cc([N+](=O)[O-])n[nH]2)CC3)CC1 ZINC000557085357 1072034527 /nfs/dbraw/zinc/03/45/27/1072034527.db2.gz MFNDSCUDGOADKJ-LBPRGKRZSA-N 1 2 416.442 -0.106 20 5 HBBDLO O=C(NCCn1cc[nH+]c1)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000592368952 1070902556 /nfs/dbraw/zinc/90/25/56/1070902556.db2.gz WXPQEEWCWUIMBN-JSGCOSHPSA-N 1 2 409.424 -0.268 20 5 HBBDLO O=C(NCCn1cc[nH+]c1)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000592368953 1070902286 /nfs/dbraw/zinc/90/22/86/1070902286.db2.gz WXPQEEWCWUIMBN-OCCSQVGLSA-N 1 2 409.424 -0.268 20 5 HBBDLO O=C(CC[NH+]1CCN(C(=O)C(=O)N2CCOCC2)CC1)Nc1ccc([N+](=O)[O-])cc1 ZINC000592994544 1070902690 /nfs/dbraw/zinc/90/26/90/1070902690.db2.gz FLEODXIIJXDPLH-UHFFFAOYSA-N 1 2 419.438 -0.074 20 5 HBBDLO Nc1nc(NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)ncc1[N+](=O)[O-] ZINC000603853554 1071007288 /nfs/dbraw/zinc/00/72/88/1071007288.db2.gz ALYICYGLFUMKQQ-UHFFFAOYSA-N 1 2 408.444 -0.652 20 5 HBBDLO O=C(Cn1cnnn1)N1CCN(C(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)CC1 ZINC000603941202 1071010482 /nfs/dbraw/zinc/01/04/82/1071010482.db2.gz WIGGLPCEPUXXIP-UHFFFAOYSA-N 1 2 411.382 -0.248 20 5 HBBDLO CCNC(=O)C[N@H+]1CCCN(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1 ZINC000604441228 1071029169 /nfs/dbraw/zinc/02/91/69/1071029169.db2.gz BHLXLTJOFPVPRN-UHFFFAOYSA-N 1 2 417.422 -0.139 20 5 HBBDLO CCNC(=O)C[N@@H+]1CCCN(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1 ZINC000604441228 1071029158 /nfs/dbraw/zinc/02/91/58/1071029158.db2.gz BHLXLTJOFPVPRN-UHFFFAOYSA-N 1 2 417.422 -0.139 20 5 HBBDLO CN(CC[NH+]1CCOCC1)C(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000608904438 1071187169 /nfs/dbraw/zinc/18/71/69/1071187169.db2.gz VYLLGXLDCAOOBV-UHFFFAOYSA-N 1 2 415.472 -0.165 20 5 HBBDLO C[C@@H]1COCC[N@H+]1CCNC(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000609178046 1071596264 /nfs/dbraw/zinc/59/62/64/1071596264.db2.gz BTZUBQVMRKEZRX-GFCCVEGCSA-N 1 2 415.472 -0.119 20 5 HBBDLO C[C@@H]1COCC[N@@H+]1CCNC(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000609178046 1071596253 /nfs/dbraw/zinc/59/62/53/1071596253.db2.gz BTZUBQVMRKEZRX-GFCCVEGCSA-N 1 2 415.472 -0.119 20 5 HBBDLO C[C@H]1COCC[N@H+]1CCNC(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000609178047 1071596193 /nfs/dbraw/zinc/59/61/93/1071596193.db2.gz BTZUBQVMRKEZRX-LBPRGKRZSA-N 1 2 415.472 -0.119 20 5 HBBDLO C[C@H]1COCC[N@@H+]1CCNC(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000609178047 1071596183 /nfs/dbraw/zinc/59/61/83/1071596183.db2.gz BTZUBQVMRKEZRX-LBPRGKRZSA-N 1 2 415.472 -0.119 20 5 HBBDLO O=C(CN1C(=O)CCC1=O)N1CC[NH+](C[C@H](O)COc2cccc([N+](=O)[O-])c2)CC1 ZINC000609203990 1071610041 /nfs/dbraw/zinc/61/00/41/1071610041.db2.gz HBSIMZQJXSSYAI-HNNXBMFYSA-N 1 2 420.422 -0.372 20 5 HBBDLO O=C(CN1C(=O)CCC1=O)N1CC[NH+](C[C@@H](O)COc2cccc([N+](=O)[O-])c2)CC1 ZINC000609203991 1071610063 /nfs/dbraw/zinc/61/00/63/1071610063.db2.gz HBSIMZQJXSSYAI-OAHLLOKOSA-N 1 2 420.422 -0.372 20 5 HBBDLO C[C@@H]1COCC[N@H+]1CCNC(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000609211607 1071621846 /nfs/dbraw/zinc/62/18/46/1071621846.db2.gz DKPOSDQKAWJYDU-CYBMUJFWSA-N 1 2 415.472 -0.107 20 5 HBBDLO C[C@@H]1COCC[N@@H+]1CCNC(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000609211607 1071621843 /nfs/dbraw/zinc/62/18/43/1071621843.db2.gz DKPOSDQKAWJYDU-CYBMUJFWSA-N 1 2 415.472 -0.107 20 5 HBBDLO C[C@H]1COCC[N@H+]1CCNC(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000609211608 1071621785 /nfs/dbraw/zinc/62/17/85/1071621785.db2.gz DKPOSDQKAWJYDU-ZDUSSCGKSA-N 1 2 415.472 -0.107 20 5 HBBDLO C[C@H]1COCC[N@@H+]1CCNC(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000609211608 1071621781 /nfs/dbraw/zinc/62/17/81/1071621781.db2.gz DKPOSDQKAWJYDU-ZDUSSCGKSA-N 1 2 415.472 -0.107 20 5 HBBDLO CN(CC[NH+]1CCOCC1)C(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000609211621 1071621859 /nfs/dbraw/zinc/62/18/59/1071621859.db2.gz GCPYLJLQIQPWDW-UHFFFAOYSA-N 1 2 415.472 -0.153 20 5 HBBDLO CN(CC[NH+]1CCOCC1)C(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000609211706 1068266954 /nfs/dbraw/zinc/26/69/54/1068266954.db2.gz KPFDPEDNHMWKRA-UHFFFAOYSA-N 1 2 415.472 -0.153 20 5 HBBDLO O=C(CNC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)NCCN1CCOCC1 ZINC000609493740 1072064722 /nfs/dbraw/zinc/06/47/22/1072064722.db2.gz YTTCBBFARXQMEX-UHFFFAOYSA-N 1 2 402.411 -0.041 20 5 HBBDLO CN1CC[N@@H+](C)[C@H](CNC(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1 ZINC000609530712 1072066112 /nfs/dbraw/zinc/06/61/12/1072066112.db2.gz YNRJIPDMORLUET-GFCCVEGCSA-N 1 2 414.488 -0.594 20 5 HBBDLO CN1CC[N@H+](C)[C@H](CNC(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1 ZINC000609530712 1072066097 /nfs/dbraw/zinc/06/60/97/1072066097.db2.gz YNRJIPDMORLUET-GFCCVEGCSA-N 1 2 414.488 -0.594 20 5 HBBDLO CN1CC[N@@H+](C)[C@@H](CNC(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1 ZINC000609530722 1072066558 /nfs/dbraw/zinc/06/65/58/1072066558.db2.gz YNRJIPDMORLUET-LBPRGKRZSA-N 1 2 414.488 -0.594 20 5 HBBDLO CN1CC[N@H+](C)[C@@H](CNC(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1 ZINC000609530722 1072066553 /nfs/dbraw/zinc/06/65/53/1072066553.db2.gz YNRJIPDMORLUET-LBPRGKRZSA-N 1 2 414.488 -0.594 20 5 HBBDLO COC(=O)CNC(=O)CC[NH+]1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000609535944 1072067029 /nfs/dbraw/zinc/06/70/29/1072067029.db2.gz UFVPDBFVDZMGIP-UHFFFAOYSA-N 1 2 414.440 -0.420 20 5 HBBDLO O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000609854996 1072078106 /nfs/dbraw/zinc/07/81/06/1072078106.db2.gz BZJZTZJMXMKWNZ-HNNXBMFYSA-N 1 2 419.438 -0.626 20 5 HBBDLO O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000609854997 1072078209 /nfs/dbraw/zinc/07/82/09/1072078209.db2.gz BZJZTZJMXMKWNZ-OAHLLOKOSA-N 1 2 419.438 -0.626 20 5 HBBDLO O=C(N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000609880968 1072078745 /nfs/dbraw/zinc/07/87/45/1072078745.db2.gz QMRZTVWBARKQHP-GFCCVEGCSA-N 1 2 406.395 -0.014 20 5 HBBDLO O=C(N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000609880969 1072078673 /nfs/dbraw/zinc/07/86/73/1072078673.db2.gz QMRZTVWBARKQHP-LBPRGKRZSA-N 1 2 406.395 -0.014 20 5 HBBDLO O=C(Cn1ccc([N+](=O)[O-])n1)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000609984568 1072082236 /nfs/dbraw/zinc/08/22/36/1072082236.db2.gz OINSWKTYWIHWQH-UHFFFAOYSA-N 1 2 402.415 -0.233 20 5 HBBDLO O=C(Cn1ccc([N+](=O)[O-])n1)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000609984568 1072082229 /nfs/dbraw/zinc/08/22/29/1072082229.db2.gz OINSWKTYWIHWQH-UHFFFAOYSA-N 1 2 402.415 -0.233 20 5 HBBDLO O=C(Cn1cc([N+](=O)[O-])cn1)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000609984678 1072082197 /nfs/dbraw/zinc/08/21/97/1072082197.db2.gz WQBGIYCGVJXQFW-UHFFFAOYSA-N 1 2 402.415 -0.233 20 5 HBBDLO O=C(Cn1cc([N+](=O)[O-])cn1)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000609984678 1072082190 /nfs/dbraw/zinc/08/21/90/1072082190.db2.gz WQBGIYCGVJXQFW-UHFFFAOYSA-N 1 2 402.415 -0.233 20 5 HBBDLO O=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000609984709 1072082108 /nfs/dbraw/zinc/08/21/08/1072082108.db2.gz YIBSOAHVCUVRHI-UHFFFAOYSA-N 1 2 403.403 -0.838 20 5 HBBDLO O=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000609984709 1072082102 /nfs/dbraw/zinc/08/21/02/1072082102.db2.gz YIBSOAHVCUVRHI-UHFFFAOYSA-N 1 2 403.403 -0.838 20 5 HBBDLO C[C@@H](CNC(=O)CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1)[NH+]1CCN(C)CC1 ZINC000609994047 1072082600 /nfs/dbraw/zinc/08/26/00/1072082600.db2.gz LZRYLVBNTUQXSS-AWEZNQCLSA-N 1 2 413.500 -0.033 20 5 HBBDLO C[C@H](CNC(=O)CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1)[NH+]1CCN(C)CC1 ZINC000609994048 1072082775 /nfs/dbraw/zinc/08/27/75/1072082775.db2.gz LZRYLVBNTUQXSS-CQSZACIVSA-N 1 2 413.500 -0.033 20 5 HBBDLO O=C([C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CC(n2cc[nH+]c2)C1 ZINC000611642026 1068707026 /nfs/dbraw/zinc/70/70/26/1068707026.db2.gz MCNVYIYLMCBUMV-HIFRSBDPSA-N 1 2 421.435 -0.001 20 5 HBBDLO O=C([C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CC(n2cc[nH+]c2)C1 ZINC000611642027 1068707308 /nfs/dbraw/zinc/70/73/08/1068707308.db2.gz MCNVYIYLMCBUMV-ZFWWWQNUSA-N 1 2 421.435 -0.001 20 5 HBBDLO O=C(NCCc1[nH]cc[nH+]1)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611643946 1068708264 /nfs/dbraw/zinc/70/82/64/1068708264.db2.gz YLYXUCSQIHCERK-AAEUAGOBSA-N 1 2 409.424 -0.199 20 5 HBBDLO O=C(NCCc1[nH]cc[nH+]1)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611643957 1068708527 /nfs/dbraw/zinc/70/85/27/1068708527.db2.gz YLYXUCSQIHCERK-YPMHNXCESA-N 1 2 409.424 -0.199 20 5 HBBDLO Cn1c[nH+]cc1CCNC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000614022902 1069305861 /nfs/dbraw/zinc/30/58/61/1069305861.db2.gz GYJLRVISNOFWDZ-HIFRSBDPSA-N 1 2 423.451 -0.189 20 5 HBBDLO Cn1c[nH+]cc1CCNC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000614022903 1069306111 /nfs/dbraw/zinc/30/61/11/1069306111.db2.gz GYJLRVISNOFWDZ-ZFWWWQNUSA-N 1 2 423.451 -0.189 20 5 HBBDLO NC(=O)C[N@H+]1CCCN(C(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000728867372 1069243993 /nfs/dbraw/zinc/24/39/93/1069243993.db2.gz NMQCFLXMSGUMJC-UHFFFAOYSA-N 1 2 413.456 -0.717 20 5 HBBDLO NC(=O)C[N@@H+]1CCCN(C(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000728867372 1069243983 /nfs/dbraw/zinc/24/39/83/1069243983.db2.gz NMQCFLXMSGUMJC-UHFFFAOYSA-N 1 2 413.456 -0.717 20 5 HBBDLO CS(=O)(=O)CC[NH+]1CCC(NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000731839350 1069807200 /nfs/dbraw/zinc/80/72/00/1069807200.db2.gz VNHJJODYSXQYOM-UHFFFAOYSA-N 1 2 412.468 -0.050 20 5 HBBDLO NS(=O)(=O)C[C@@H]1CCC[N@H+]1CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000733998492 1069898058 /nfs/dbraw/zinc/89/80/58/1069898058.db2.gz VNVCSHKRCNHCAG-INIZCTEOSA-N 1 2 411.484 -0.004 20 5 HBBDLO NS(=O)(=O)C[C@@H]1CCC[N@@H+]1CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000733998492 1069898037 /nfs/dbraw/zinc/89/80/37/1069898037.db2.gz VNVCSHKRCNHCAG-INIZCTEOSA-N 1 2 411.484 -0.004 20 5 HBBDLO NS(=O)(=O)C[C@H]1CCC[N@H+]1CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000733998493 1069898467 /nfs/dbraw/zinc/89/84/67/1069898467.db2.gz VNVCSHKRCNHCAG-MRXNPFEDSA-N 1 2 411.484 -0.004 20 5 HBBDLO NS(=O)(=O)C[C@H]1CCC[N@@H+]1CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000733998493 1069898438 /nfs/dbraw/zinc/89/84/38/1069898438.db2.gz VNVCSHKRCNHCAG-MRXNPFEDSA-N 1 2 411.484 -0.004 20 5 HBBDLO CS(=O)(=O)N[C@H]1CC[N@@H+](CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC000735077620 1069923986 /nfs/dbraw/zinc/92/39/86/1069923986.db2.gz ADCHYGKKXQKGSS-AWEZNQCLSA-N 1 2 411.484 -0.133 20 5 HBBDLO CS(=O)(=O)N[C@H]1CC[N@H+](CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC000735077620 1069923981 /nfs/dbraw/zinc/92/39/81/1069923981.db2.gz ADCHYGKKXQKGSS-AWEZNQCLSA-N 1 2 411.484 -0.133 20 5 HBBDLO CS(=O)(=O)N[C@@H]1CC[N@@H+](CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC000735077621 1069923919 /nfs/dbraw/zinc/92/39/19/1069923919.db2.gz ADCHYGKKXQKGSS-CQSZACIVSA-N 1 2 411.484 -0.133 20 5 HBBDLO CS(=O)(=O)N[C@@H]1CC[N@H+](CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC000735077621 1069923913 /nfs/dbraw/zinc/92/39/13/1069923913.db2.gz ADCHYGKKXQKGSS-CQSZACIVSA-N 1 2 411.484 -0.133 20 5 HBBDLO C[C@@H]1C[N@@H+](CCNC(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1 ZINC000735184665 1069928678 /nfs/dbraw/zinc/92/86/78/1069928678.db2.gz DHHGPUFMTPLVCT-CYBMUJFWSA-N 1 2 415.472 -0.107 20 5 HBBDLO C[C@@H]1C[N@H+](CCNC(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1 ZINC000735184665 1069928664 /nfs/dbraw/zinc/92/86/64/1069928664.db2.gz DHHGPUFMTPLVCT-CYBMUJFWSA-N 1 2 415.472 -0.107 20 5 HBBDLO C[C@H]1C[N@@H+](CCNC(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1 ZINC000735184669 1069928871 /nfs/dbraw/zinc/92/88/71/1069928871.db2.gz DHHGPUFMTPLVCT-ZDUSSCGKSA-N 1 2 415.472 -0.107 20 5 HBBDLO C[C@H]1C[N@H+](CCNC(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1 ZINC000735184669 1069928860 /nfs/dbraw/zinc/92/88/60/1069928860.db2.gz DHHGPUFMTPLVCT-ZDUSSCGKSA-N 1 2 415.472 -0.107 20 5 HBBDLO O=C(Cn1ncc2ccc([N+](=O)[O-])cc21)N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000736150762 1069959854 /nfs/dbraw/zinc/95/98/54/1069959854.db2.gz AFRORXDHDUXDGQ-HNNXBMFYSA-N 1 2 416.438 -0.006 20 5 HBBDLO O=C(Cn1ncc2ccc([N+](=O)[O-])cc21)N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000736150766 1069959682 /nfs/dbraw/zinc/95/96/82/1069959682.db2.gz AFRORXDHDUXDGQ-OAHLLOKOSA-N 1 2 416.438 -0.006 20 5 HBBDLO O=Cc1ccc(OCC(=O)N[C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)c([N+](=O)[O-])c1 ZINC000736153604 1069960750 /nfs/dbraw/zinc/96/07/50/1069960750.db2.gz RLZVYKWJPFSXPR-HNNXBMFYSA-N 1 2 420.422 -0.165 20 5 HBBDLO O=Cc1ccc(OCC(=O)N[C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)c([N+](=O)[O-])c1 ZINC000736153607 1069960820 /nfs/dbraw/zinc/96/08/20/1069960820.db2.gz RLZVYKWJPFSXPR-OAHLLOKOSA-N 1 2 420.422 -0.165 20 5 HBBDLO CN(CC(=O)N1CCC[N@@H+](CC(N)=O)CC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000737839149 1069973457 /nfs/dbraw/zinc/97/34/57/1069973457.db2.gz ZALMOOXFGULCTE-UHFFFAOYSA-N 1 2 413.456 -0.765 20 5 HBBDLO CN(CC(=O)N1CCC[N@H+](CC(N)=O)CC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000737839149 1069973452 /nfs/dbraw/zinc/97/34/52/1069973452.db2.gz ZALMOOXFGULCTE-UHFFFAOYSA-N 1 2 413.456 -0.765 20 5 HBBDLO NS(=O)(=O)[C@H]1CCC[N@@H+](CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC000746455610 1070117176 /nfs/dbraw/zinc/11/71/76/1070117176.db2.gz VTXMJMCIDQXUTA-INIZCTEOSA-N 1 2 411.484 -0.004 20 5 HBBDLO NS(=O)(=O)[C@H]1CCC[N@H+](CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC000746455610 1070117169 /nfs/dbraw/zinc/11/71/69/1070117169.db2.gz VTXMJMCIDQXUTA-INIZCTEOSA-N 1 2 411.484 -0.004 20 5 HBBDLO NS(=O)(=O)[C@@H]1CCC[N@@H+](CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC000746455614 1070117063 /nfs/dbraw/zinc/11/70/63/1070117063.db2.gz VTXMJMCIDQXUTA-MRXNPFEDSA-N 1 2 411.484 -0.004 20 5 HBBDLO NS(=O)(=O)[C@@H]1CCC[N@H+](CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1 ZINC000746455614 1070117056 /nfs/dbraw/zinc/11/70/56/1070117056.db2.gz VTXMJMCIDQXUTA-MRXNPFEDSA-N 1 2 411.484 -0.004 20 5 HBBDLO COC(=O)CNC(=O)c1ccc(N2CC[NH+](CC[S@@](C)=O)CC2)c([N+](=O)[O-])c1 ZINC000771142834 1070263180 /nfs/dbraw/zinc/26/31/80/1070263180.db2.gz BQVNKELCFPSEKS-MUUNZHRXSA-N 1 2 412.468 -0.002 20 5 HBBDLO COC(=O)CNC(=O)c1ccc(N2CC[NH+](CC[S@](C)=O)CC2)c([N+](=O)[O-])c1 ZINC000771142856 1070263383 /nfs/dbraw/zinc/26/33/83/1070263383.db2.gz BQVNKELCFPSEKS-NDEPHWFRSA-N 1 2 412.468 -0.002 20 5 HBBDLO O=[N+]([O-])c1ccc(N2CC[NH+](CCO)CC2)c([N+](=O)[O-])c1N1CCN(CCO)CC1 ZINC000771146847 1070263205 /nfs/dbraw/zinc/26/32/05/1070263205.db2.gz NAUFKYZWMYSXRN-UHFFFAOYSA-N 1 2 424.458 -0.268 20 5 HBBDLO O=C(OCCn1cc([N+](=O)[O-])ccc1=O)[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000785653088 1070304784 /nfs/dbraw/zinc/30/47/84/1070304784.db2.gz ASWOJUWXRPZSSS-AWEZNQCLSA-N 1 2 408.411 -0.520 20 5 HBBDLO O=C(OCCn1cc([N+](=O)[O-])ccc1=O)[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000785653089 1070304390 /nfs/dbraw/zinc/30/43/90/1070304390.db2.gz ASWOJUWXRPZSSS-CQSZACIVSA-N 1 2 408.411 -0.520 20 5 HBBDLO NC(=O)c1ccc(COC(=O)[C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)c([N+](=O)[O-])c1 ZINC000785663874 1070310535 /nfs/dbraw/zinc/31/05/35/1070310535.db2.gz ZFQYPUZJXZTART-HNNXBMFYSA-N 1 2 420.422 -0.082 20 5 HBBDLO NC(=O)c1ccc(COC(=O)[C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)c([N+](=O)[O-])c1 ZINC000785663877 1070310385 /nfs/dbraw/zinc/31/03/85/1070310385.db2.gz ZFQYPUZJXZTART-OAHLLOKOSA-N 1 2 420.422 -0.082 20 5 HBBDLO C[C@@H]1C[N@@H+](CCOC(=O)CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CCO1 ZINC000800121170 1071901280 /nfs/dbraw/zinc/90/12/80/1071901280.db2.gz OACVXKKZARYXPJ-LLVKDONJSA-N 1 2 402.429 -0.082 20 5 HBBDLO C[C@@H]1C[N@H+](CCOC(=O)CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CCO1 ZINC000800121170 1071901271 /nfs/dbraw/zinc/90/12/71/1071901271.db2.gz OACVXKKZARYXPJ-LLVKDONJSA-N 1 2 402.429 -0.082 20 5 HBBDLO C[C@H]1C[N@@H+](CCOC(=O)CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CCO1 ZINC000800121171 1071901166 /nfs/dbraw/zinc/90/11/66/1071901166.db2.gz OACVXKKZARYXPJ-NSHDSACASA-N 1 2 402.429 -0.082 20 5 HBBDLO C[C@H]1C[N@H+](CCOC(=O)CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CCO1 ZINC000800121171 1071901155 /nfs/dbraw/zinc/90/11/55/1071901155.db2.gz OACVXKKZARYXPJ-NSHDSACASA-N 1 2 402.429 -0.082 20 5 HBBDLO COC(=O)[C@@H](Cn1cc[nH+]c1)NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21 ZINC000807280804 1070685803 /nfs/dbraw/zinc/68/58/03/1070685803.db2.gz LJROFFPOTBDKMM-GFCCVEGCSA-N 1 2 403.351 -0.125 20 5 HBBDLO COC(=O)[C@H](Cn1cc[nH+]c1)NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21 ZINC000807280811 1070685923 /nfs/dbraw/zinc/68/59/23/1070685923.db2.gz LJROFFPOTBDKMM-LBPRGKRZSA-N 1 2 403.351 -0.125 20 5 HBBDLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1cc([N+](=O)[O-])cc[n+]1[O-])CC2 ZINC001164705302 719929650 /nfs/dbraw/zinc/92/96/50/719929650.db2.gz YBNYXUWBGMNWNP-UHFFFAOYSA-N 1 2 401.427 -0.088 20 5 HBBDLO O=C1CN(C2C[NH+](C3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)C2)CCN1 ZINC001173703476 1071191388 /nfs/dbraw/zinc/19/13/88/1071191388.db2.gz JGPBWWOQKAHJGJ-UHFFFAOYSA-N 1 2 423.495 -0.136 20 5 HBBDLO NC(=O)CN1CC[NH+](C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1 ZINC001173704534 1071191337 /nfs/dbraw/zinc/19/13/37/1071191337.db2.gz POPLTOULNFXODK-UHFFFAOYSA-N 1 2 411.484 -0.149 20 5 HBBDLO 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