smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1=C(C[NH2+]Cc2ccccc2Cl)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000012412646 520519644 /nfs/dbraw/zinc/51/96/44/520519644.db2.gz FQXHNDPJAXTFLP-IBGZPJMESA-N 1 2 444.875 3.209 50 5 IGBALO CCOC(=O)C1=C(C[NH2+]Cc2ccccc2Cl)NC(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000012412644 520520941 /nfs/dbraw/zinc/52/09/41/520520941.db2.gz FQXHNDPJAXTFLP-LJQANCHMSA-N 1 2 444.875 3.209 50 5 IGBALO C[NH+]1CCN(S(=O)(=O)c2ccc(N[C@H](c3ccccc3)C3CC3)c([N+](=O)[O-])c2)CC1 ZINC000035292568 523914914 /nfs/dbraw/zinc/91/49/14/523914914.db2.gz YQENXQMZUSDLLO-OAQYLSRUSA-N 1 2 430.530 3.094 50 5 IGBALO C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000021847600 526146201 /nfs/dbraw/zinc/14/62/01/526146201.db2.gz OMNJIWAUAAFJPA-CQSZACIVSA-N 1 2 446.891 3.122 50 5 IGBALO O=C(NC[C@H](c1ccco1)[N@@H+]1CCc2ccccc2C1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000022907624 526581114 /nfs/dbraw/zinc/58/11/14/526581114.db2.gz YDCIONDKHZMYOQ-HXUWFJFHSA-N 1 2 434.452 3.042 50 5 IGBALO O=C(NC[C@H](c1ccco1)[N@H+]1CCc2ccccc2C1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000022907624 526581119 /nfs/dbraw/zinc/58/11/19/526581119.db2.gz YDCIONDKHZMYOQ-HXUWFJFHSA-N 1 2 434.452 3.042 50 5 IGBALO O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@@H](c2cccnc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000022906644 527375799 /nfs/dbraw/zinc/37/57/99/527375799.db2.gz RXZFBHDIVOKWTI-QFIPXVFZSA-N 1 2 438.509 3.068 50 5 IGBALO O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@@H](c2cccnc2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000022906644 527375807 /nfs/dbraw/zinc/37/58/07/527375807.db2.gz RXZFBHDIVOKWTI-QFIPXVFZSA-N 1 2 438.509 3.068 50 5 IGBALO COC(=O)[C@H](c1ccc(Cl)cc1)N1CC[NH+](Cn2ncc3cc([N+](=O)[O-])ccc32)CC1 ZINC000032934444 556677360 /nfs/dbraw/zinc/67/73/60/556677360.db2.gz ZOMWAGKUCMFJIR-FQEVSTJZSA-N 1 2 443.891 3.087 50 5 IGBALO CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NCCn1c(C)[nH+]c2ccccc21 ZINC000018061658 557234595 /nfs/dbraw/zinc/23/45/95/557234595.db2.gz BLBYBIFNBLUTFO-UHFFFAOYSA-N 1 2 431.518 3.396 50 5 IGBALO CC[C@H](C)CNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036254424 568984701 /nfs/dbraw/zinc/98/47/01/568984701.db2.gz DHUKOXIVLDGWQB-LAUBAEHRSA-N 1 2 430.549 3.074 50 5 IGBALO CC(C)[C@@H](Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])c1ccccc1 ZINC000036383723 569092605 /nfs/dbraw/zinc/09/26/05/569092605.db2.gz CWDAOASFGJUFDO-OAQYLSRUSA-N 1 2 432.546 3.340 50 5 IGBALO O=C(NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000056896240 569427372 /nfs/dbraw/zinc/42/73/72/569427372.db2.gz ADDYDJRJOABJTP-QHCPKHFHSA-N 1 2 449.486 3.422 50 5 IGBALO O=C(NC1CC1)c1ccc(C[N@@H+](Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)C2CC2)cc1 ZINC000029539490 569431445 /nfs/dbraw/zinc/43/14/45/569431445.db2.gz NGHDRPONKXXTHF-UHFFFAOYSA-N 1 2 432.484 3.368 50 5 IGBALO O=C(NC1CC1)c1ccc(C[N@H+](Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)C2CC2)cc1 ZINC000029539490 569431446 /nfs/dbraw/zinc/43/14/46/569431446.db2.gz NGHDRPONKXXTHF-UHFFFAOYSA-N 1 2 432.484 3.368 50 5 IGBALO C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccccn2)[C@]12C(=O)Nc1ccccc12 ZINC000035808502 524026462 /nfs/dbraw/zinc/02/64/62/524026462.db2.gz SVKPQABTYLBYBG-NYQDVAGCSA-N 1 2 428.448 3.366 50 5 IGBALO C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccccn2)[C@]12C(=O)Nc1ccccc12 ZINC000035808502 524026465 /nfs/dbraw/zinc/02/64/65/524026465.db2.gz SVKPQABTYLBYBG-NYQDVAGCSA-N 1 2 428.448 3.366 50 5 IGBALO O=c1cc(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3C(F)(F)F)CC2)nc2sccn21 ZINC000059949841 556365388 /nfs/dbraw/zinc/36/53/88/556365388.db2.gz QSOYHUYOVKZMEA-UHFFFAOYSA-N 1 2 439.419 3.005 50 5 IGBALO O=C(Nc1ccccc1[N+](=O)[O-])C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000023105413 557001007 /nfs/dbraw/zinc/00/10/07/557001007.db2.gz DGUCKEFSFHFEEI-UHFFFAOYSA-N 1 2 444.491 3.467 50 5 IGBALO O=C(NC1CCCCC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc[nH+]3)C[C@H]12 ZINC000104920415 557465918 /nfs/dbraw/zinc/46/59/18/557465918.db2.gz TVLGBKIXAHXMPD-RBBKRZOGSA-N 1 2 435.528 3.306 50 5 IGBALO Cc1cc(N2CCN(CC(=O)Nc3c(C)c(C)ccc3[N+](=O)[O-])CC2)nc(C(C)C)[nH+]1 ZINC000015032900 568633077 /nfs/dbraw/zinc/63/30/77/568633077.db2.gz VGHFJSTUMMIPKS-UHFFFAOYSA-N 1 2 426.521 3.194 50 5 IGBALO CC(C)(C)OC(=O)N1CC[C@H]([NH+]2CCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)CC2)C1 ZINC000253427270 569267385 /nfs/dbraw/zinc/26/73/85/569267385.db2.gz OOVHQGOYNSYVDY-HNNXBMFYSA-N 1 2 438.912 3.015 50 5 IGBALO Cc1cccc([N+](=O)[O-])c1NC(=O)C[N@@H+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000012974109 569305574 /nfs/dbraw/zinc/30/55/74/569305574.db2.gz LPCQMJCMXBJCHV-UHFFFAOYSA-N 1 2 437.422 3.468 50 5 IGBALO Cc1cccc([N+](=O)[O-])c1NC(=O)C[N@H+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000012974109 569305575 /nfs/dbraw/zinc/30/55/75/569305575.db2.gz LPCQMJCMXBJCHV-UHFFFAOYSA-N 1 2 437.422 3.468 50 5 IGBALO O=C(NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000056896054 569427399 /nfs/dbraw/zinc/42/73/99/569427399.db2.gz BZZBTOSAOKMWAB-HSZRJFAPSA-N 1 2 431.496 3.283 50 5 IGBALO CCc1ccc(CN(C)C(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1 ZINC000057478197 569435843 /nfs/dbraw/zinc/43/58/43/569435843.db2.gz HBADMJABPBGHAB-UHFFFAOYSA-N 1 2 447.539 3.486 50 5 IGBALO COc1cccc(NC(=O)[C@H](C)[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)c1 ZINC000057653105 569440680 /nfs/dbraw/zinc/44/06/80/569440680.db2.gz FCGSHKBNUSLLGG-INIZCTEOSA-N 1 2 435.484 3.301 50 5 IGBALO Cc1nc(N2CCN(C(=O)NC(C)(C)C)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000006801360 132279146 /nfs/dbraw/zinc/27/91/46/132279146.db2.gz WSIKRGJRUJBORQ-UHFFFAOYSA-N 1 2 426.521 3.223 50 5 IGBALO O=C1Nc2ccccc2[C@]12[NH2+][C@@H](c1ccccc1)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc2c(c1)OCO2 ZINC000036046638 527092356 /nfs/dbraw/zinc/09/23/56/527092356.db2.gz USVIGHKDNMDKSO-GRSYGWAWSA-N 1 2 429.432 3.336 50 5 IGBALO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1NCCCNc1cccc[nH+]1 ZINC000032935575 556678460 /nfs/dbraw/zinc/67/84/60/556678460.db2.gz AIGKWYJCZJYFSP-UHFFFAOYSA-N 1 2 433.534 3.469 50 5 IGBALO CCOC(=O)C1=C(C[N@H+](C)[C@@H](C)c2cccc([N+](=O)[O-])c2)NC(=O)N[C@@H]1c1ccco1 ZINC000024863525 557172815 /nfs/dbraw/zinc/17/28/15/557172815.db2.gz FKANSJXSQHVHSN-ORAYPTAESA-N 1 2 428.445 3.052 50 5 IGBALO CCOC(=O)C1=C(C[N@@H+](C)[C@@H](C)c2cccc([N+](=O)[O-])c2)NC(=O)N[C@@H]1c1ccco1 ZINC000024863525 557172818 /nfs/dbraw/zinc/17/28/18/557172818.db2.gz FKANSJXSQHVHSN-ORAYPTAESA-N 1 2 428.445 3.052 50 5 IGBALO C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccccc12 ZINC000015970613 568861086 /nfs/dbraw/zinc/86/10/86/568861086.db2.gz SVKPQABTYLBYBG-GQOCTPOGSA-N 1 2 428.448 3.366 50 5 IGBALO C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccccc12 ZINC000015970613 568861088 /nfs/dbraw/zinc/86/10/88/568861088.db2.gz SVKPQABTYLBYBG-GQOCTPOGSA-N 1 2 428.448 3.366 50 5 IGBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)NC(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000020358432 569361771 /nfs/dbraw/zinc/36/17/71/569361771.db2.gz GUDLRFKUINIPKG-MHORFTMASA-N 1 2 438.827 3.326 50 5 IGBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)NC(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000020358432 569361773 /nfs/dbraw/zinc/36/17/73/569361773.db2.gz GUDLRFKUINIPKG-MHORFTMASA-N 1 2 438.827 3.326 50 5 IGBALO O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@@H](c2ccco2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000022907200 527375892 /nfs/dbraw/zinc/37/58/92/527375892.db2.gz UZLYQAIWRXXCJX-FQEVSTJZSA-N 1 2 427.482 3.266 50 5 IGBALO O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@@H](c2ccco2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000022907200 527375896 /nfs/dbraw/zinc/37/58/96/527375896.db2.gz UZLYQAIWRXXCJX-FQEVSTJZSA-N 1 2 427.482 3.266 50 5 IGBALO Cc1nc(N(C)C)cc(Nc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)[nH+]1 ZINC000015671326 568802895 /nfs/dbraw/zinc/80/28/95/568802895.db2.gz HYXLAHCTOJLULH-UHFFFAOYSA-N 1 2 428.474 3.304 50 5 IGBALO Cc1nc(Nc2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc(N(C)C)[nH+]1 ZINC000015671326 568802897 /nfs/dbraw/zinc/80/28/97/568802897.db2.gz HYXLAHCTOJLULH-UHFFFAOYSA-N 1 2 428.474 3.304 50 5 IGBALO O=C(c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)N1CC[C@@](O)(Cc2cccc(Cl)c2)C1 ZINC000089774623 569162671 /nfs/dbraw/zinc/16/26/71/569162671.db2.gz CBNMXCAVXCOHLH-OAQYLSRUSA-N 1 2 426.860 3.254 50 5 IGBALO O=C(CN1CC[C@@H](Oc2ccc[nH+]c2N2CCCC2)C1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000253429062 569267667 /nfs/dbraw/zinc/26/76/67/569267667.db2.gz MGXNBJCFFSQUSS-MRXNPFEDSA-N 1 2 445.907 3.335 50 5 IGBALO O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1)Nc1cc(F)cc(F)c1 ZINC000057574420 569439912 /nfs/dbraw/zinc/43/99/12/569439912.db2.gz WUYHAPYDFUIIGD-UHFFFAOYSA-N 1 2 427.411 3.182 50 5 IGBALO C[NH+]1CCN(S(=O)(=O)c2ccc(N[C@@H](c3ccccc3)C3CC3)c([N+](=O)[O-])c2)CC1 ZINC000035292566 523914359 /nfs/dbraw/zinc/91/43/59/523914359.db2.gz YQENXQMZUSDLLO-NRFANRHFSA-N 1 2 430.530 3.094 50 5 IGBALO C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccncc2)[C@]12C(=O)Nc1ccccc12 ZINC000035808619 524026235 /nfs/dbraw/zinc/02/62/35/524026235.db2.gz DOFNEERPAASDCH-MEKIYTOJSA-N 1 2 428.448 3.366 50 5 IGBALO C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccncc2)[C@]12C(=O)Nc1ccccc12 ZINC000035808619 524026239 /nfs/dbraw/zinc/02/62/39/524026239.db2.gz DOFNEERPAASDCH-MEKIYTOJSA-N 1 2 428.448 3.366 50 5 IGBALO O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H](c2cccnc2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000022906639 527375297 /nfs/dbraw/zinc/37/52/97/527375297.db2.gz RXZFBHDIVOKWTI-JOCHJYFZSA-N 1 2 438.509 3.068 50 5 IGBALO O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H](c2cccnc2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000022906639 527375301 /nfs/dbraw/zinc/37/53/01/527375301.db2.gz RXZFBHDIVOKWTI-JOCHJYFZSA-N 1 2 438.509 3.068 50 5 IGBALO O=C(c1ccc(-n2cc[nH+]c2)nc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000025343851 568654301 /nfs/dbraw/zinc/65/43/01/568654301.db2.gz BLZPXEBCTDMQHP-UHFFFAOYSA-N 1 2 446.389 3.157 50 5 IGBALO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=C[N@@H+]2[C@@H]3C(C)=O)c(C)cc1[N+](=O)[O-] ZINC000015996939 568861883 /nfs/dbraw/zinc/86/18/83/568861883.db2.gz DPMUTYNODWNDAB-CIAFKFPVSA-N 1 2 447.447 3.016 50 5 IGBALO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=C[N@H+]2[C@@H]3C(C)=O)c(C)cc1[N+](=O)[O-] ZINC000015996939 568861885 /nfs/dbraw/zinc/86/18/85/568861885.db2.gz DPMUTYNODWNDAB-CIAFKFPVSA-N 1 2 447.447 3.016 50 5 IGBALO O=C(c1cccn2c(=O)c3cc4ccccc4cc3nc12)N1CCN(c2cccc[nH+]2)CC1 ZINC000002957455 569432507 /nfs/dbraw/zinc/43/25/07/569432507.db2.gz FVFJPLVXCUAJTN-UHFFFAOYSA-N 1 2 435.487 3.358 50 5 IGBALO COc1ccc(-n2ncc3c2nc[nH+]c3N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000008741383 523353781 /nfs/dbraw/zinc/35/37/81/523353781.db2.gz FFZSIFSCILMPTP-UHFFFAOYSA-N 1 2 431.456 3.059 50 5 IGBALO CN(C)c1ccc([N+](=O)[O-])cc1C(=O)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000024337836 556739092 /nfs/dbraw/zinc/73/90/92/556739092.db2.gz JSHHCAPAUZLQIY-UHFFFAOYSA-N 1 2 432.908 3.151 50 5 IGBALO O=c1c2c(nc3c4ccccc4c(NCC[NH+]4CCOCC4)nn13)sc1c2CCCCC1 ZINC000019902818 556942349 /nfs/dbraw/zinc/94/23/49/556942349.db2.gz WHNOVAJXLLZRQD-UHFFFAOYSA-N 1 2 449.580 3.470 50 5 IGBALO O=[N+]([O-])c1cccc(OC[C@@H](O)C[NH+]2CCN(Cc3csc4ccccc34)CC2)c1 ZINC000025753562 568779207 /nfs/dbraw/zinc/77/92/07/568779207.db2.gz DASOONVMVAVIOB-IBGZPJMESA-N 1 2 427.526 3.367 50 5 IGBALO O=C1Nc2ccccc2[C@]12[NH2+][C@H](c1ccccc1)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc2c(c1)OCO2 ZINC000169620288 568969745 /nfs/dbraw/zinc/96/97/45/568969745.db2.gz USVIGHKDNMDKSO-HYVLGVRCSA-N 1 2 429.432 3.336 50 5 IGBALO C[C@H](c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)[NH+]1CCC(CO)(NC(=O)OC(C)(C)C)CC1 ZINC000253424014 569267100 /nfs/dbraw/zinc/26/71/00/569267100.db2.gz WMCKLUOMLYOINX-CQSZACIVSA-N 1 2 447.492 3.057 50 5 IGBALO C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1ccccc12 ZINC000035808625 524026713 /nfs/dbraw/zinc/02/67/13/524026713.db2.gz MCWBHPUGSASSAT-MEKIYTOJSA-N 1 2 428.448 3.366 50 5 IGBALO C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1ccccc12 ZINC000035808625 524026717 /nfs/dbraw/zinc/02/67/17/524026717.db2.gz MCWBHPUGSASSAT-MEKIYTOJSA-N 1 2 428.448 3.366 50 5 IGBALO C[C@H](Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])c1cccc(Cl)c1 ZINC000012565109 525660367 /nfs/dbraw/zinc/66/03/67/525660367.db2.gz FOPARWXVNLJARA-AWEZNQCLSA-N 1 2 438.937 3.357 50 5 IGBALO O=C(CCSCc1cn2ccccc2[nH+]1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000012520481 526540420 /nfs/dbraw/zinc/54/04/20/526540420.db2.gz SYFUASVERUAZHJ-UHFFFAOYSA-N 1 2 425.514 3.215 50 5 IGBALO CCOC(=O)C1=C(C[N@H+](C)[C@H](C)c2cccc([N+](=O)[O-])c2)NC(=O)N[C@H]1c1ccco1 ZINC000108965371 557544702 /nfs/dbraw/zinc/54/47/02/557544702.db2.gz FKANSJXSQHVHSN-YJYMSZOUSA-N 1 2 428.445 3.052 50 5 IGBALO CCOC(=O)C1=C(C[N@@H+](C)[C@H](C)c2cccc([N+](=O)[O-])c2)NC(=O)N[C@H]1c1ccco1 ZINC000108965371 557544706 /nfs/dbraw/zinc/54/47/06/557544706.db2.gz FKANSJXSQHVHSN-YJYMSZOUSA-N 1 2 428.445 3.052 50 5 IGBALO C[NH+]1CCN(S(=O)(=O)c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)CC1 ZINC000015175022 568731905 /nfs/dbraw/zinc/73/19/05/568731905.db2.gz KHFFSZLYMFPRJU-UHFFFAOYSA-N 1 2 427.935 3.336 50 5 IGBALO C[N@@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccn2)[C@]12C(=O)Nc1ccccc12 ZINC000036331976 569076751 /nfs/dbraw/zinc/07/67/51/569076751.db2.gz XTYQJDDJSCXYNN-NYQDVAGCSA-N 1 2 428.448 3.366 50 5 IGBALO C[N@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccn2)[C@]12C(=O)Nc1ccccc12 ZINC000036331976 569076752 /nfs/dbraw/zinc/07/67/52/569076752.db2.gz XTYQJDDJSCXYNN-NYQDVAGCSA-N 1 2 428.448 3.366 50 5 IGBALO COc1cccc(NC(=O)[C@@H](C)[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)c1 ZINC000057653107 569440651 /nfs/dbraw/zinc/44/06/51/569440651.db2.gz FCGSHKBNUSLLGG-MRXNPFEDSA-N 1 2 435.484 3.301 50 5 IGBALO COc1ccc([N+](=O)[O-])cc1NC(=O)C[N@H+](C)Cc1ccc(OC(F)F)c(OC)c1 ZINC000009283308 569518881 /nfs/dbraw/zinc/51/88/81/569518881.db2.gz HGXJAJCVFYEDEN-UHFFFAOYSA-N 1 2 425.388 3.284 50 5 IGBALO COc1ccc([N+](=O)[O-])cc1NC(=O)C[N@@H+](C)Cc1ccc(OC(F)F)c(OC)c1 ZINC000009283308 569518882 /nfs/dbraw/zinc/51/88/82/569518882.db2.gz HGXJAJCVFYEDEN-UHFFFAOYSA-N 1 2 425.388 3.284 50 5 IGBALO COc1ccc(NC(=O)C[N@H+](C)Cc2cc(Br)ccc2OC)c([N+](=O)[O-])c1 ZINC000009491241 569540323 /nfs/dbraw/zinc/54/03/23/569540323.db2.gz YMBLDABOEAZIML-UHFFFAOYSA-N 1 2 438.278 3.445 50 5 IGBALO COc1ccc(NC(=O)C[N@@H+](C)Cc2cc(Br)ccc2OC)c([N+](=O)[O-])c1 ZINC000009491241 569540324 /nfs/dbraw/zinc/54/03/24/569540324.db2.gz YMBLDABOEAZIML-UHFFFAOYSA-N 1 2 438.278 3.445 50 5 IGBALO CNS(=O)(=O)c1ccc(N[C@@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000012559123 522294518 /nfs/dbraw/zinc/29/45/18/522294518.db2.gz RYOMEVKCLANAPI-QGZVFWFLSA-N 1 2 435.893 3.091 50 5 IGBALO Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1 ZINC000012791920 525757298 /nfs/dbraw/zinc/75/72/98/525757298.db2.gz ZQKRGOCYIYHEGM-GOSISDBHSA-N 1 2 448.317 3.469 50 5 IGBALO O=C(c1ccccc1)c1ccc(NCCC[NH+]2CCN(c3ncccn3)CC2)c([N+](=O)[O-])c1 ZINC000012521933 526798540 /nfs/dbraw/zinc/79/85/40/526798540.db2.gz PRSCACFKZUKOAU-UHFFFAOYSA-N 1 2 446.511 3.240 50 5 IGBALO COc1cc(CCNC(=O)N[C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)c([N+](=O)[O-])cc1OC ZINC000032862552 556447876 /nfs/dbraw/zinc/44/78/76/556447876.db2.gz WQGAIMCAGFYKTR-HNNXBMFYSA-N 1 2 439.472 3.401 50 5 IGBALO O=C(Nc1cccc(F)c1)c1coc(CN2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)n1 ZINC000034678059 557840702 /nfs/dbraw/zinc/84/07/02/557840702.db2.gz GEFAQTWIYUFXPS-UHFFFAOYSA-N 1 2 439.447 3.292 50 5 IGBALO CCN(CC)S(=O)(=O)c1ccc(NC(=O)C[N@H+](C)[C@H](C)c2cccc([N+](=O)[O-])c2)cc1 ZINC000015549005 568797935 /nfs/dbraw/zinc/79/79/35/568797935.db2.gz PSSKNYMWTBZWQZ-MRXNPFEDSA-N 1 2 448.545 3.257 50 5 IGBALO CCN(CC)S(=O)(=O)c1ccc(NC(=O)C[N@@H+](C)[C@H](C)c2cccc([N+](=O)[O-])c2)cc1 ZINC000015549005 568797938 /nfs/dbraw/zinc/79/79/38/568797938.db2.gz PSSKNYMWTBZWQZ-MRXNPFEDSA-N 1 2 448.545 3.257 50 5 IGBALO CC[C@@H](C)CNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036254422 568984793 /nfs/dbraw/zinc/98/47/93/568984793.db2.gz DHUKOXIVLDGWQB-DYESRHJHSA-N 1 2 430.549 3.074 50 5 IGBALO Cc1ccc(CNC(=O)[C@@H](C)[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1 ZINC000057574228 569439919 /nfs/dbraw/zinc/43/99/19/569439919.db2.gz JWDSJCPNDFBHNA-GOSISDBHSA-N 1 2 433.512 3.278 50 5 IGBALO C[NH+]1CCN(S(=O)(=O)c2ccc(Oc3cccc4c3OC(C)(C)C4)c([N+](=O)[O-])c2)CC1 ZINC000012785807 523915572 /nfs/dbraw/zinc/91/55/72/523915572.db2.gz XOWLKASDGJEWCC-UHFFFAOYSA-N 1 2 447.513 3.037 50 5 IGBALO COc1cc(N2C(=O)[C@H]3[C@H](C(C)=O)[N@H+]4C=Cc5ccccc5[C@H]4[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000247898287 557398336 /nfs/dbraw/zinc/39/83/36/557398336.db2.gz DPMUTYNODWNDAB-MLNNCEHLSA-N 1 2 447.447 3.016 50 5 IGBALO COc1cc(N2C(=O)[C@H]3[C@H](C(C)=O)[N@@H+]4C=Cc5ccccc5[C@H]4[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000247898287 557398338 /nfs/dbraw/zinc/39/83/38/557398338.db2.gz DPMUTYNODWNDAB-MLNNCEHLSA-N 1 2 447.447 3.016 50 5 IGBALO C[C@H](C(=O)N1CCC(C)CC1)[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000025389872 568656204 /nfs/dbraw/zinc/65/62/04/568656204.db2.gz BFXRTVRYUJVPFE-OAHLLOKOSA-N 1 2 428.455 3.383 50 5 IGBALO Cc1ccc(C(=O)N2CCc3[nH+]c(N4CCCC4)nc(N4CCCC4)c3C2)cc1[N+](=O)[O-] ZINC000034756441 568737931 /nfs/dbraw/zinc/73/79/31/568737931.db2.gz OHQZKNYFTDKLMY-UHFFFAOYSA-N 1 2 436.516 3.092 50 5 IGBALO CC[C@@H](C)CNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036254427 568984690 /nfs/dbraw/zinc/98/46/90/568984690.db2.gz DHUKOXIVLDGWQB-UTKZUKDTSA-N 1 2 430.549 3.074 50 5 IGBALO O=C(CCNC(=O)c1ccc2ccccc2c1)N1CC[NH+](Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000089878706 569166573 /nfs/dbraw/zinc/16/65/73/569166573.db2.gz BEJMRVCRWQIJRP-UHFFFAOYSA-N 1 2 446.507 3.212 50 5 IGBALO O=C1C[C@@H]([NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1cccc2ccccc21 ZINC000019337474 569318470 /nfs/dbraw/zinc/31/84/70/569318470.db2.gz NPXPKAZHLVPKBQ-JOCHJYFZSA-N 1 2 430.464 3.202 50 5 IGBALO CCc1[nH+]c(C2CC2)nc(N2CCN(C(=O)C3CC3)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096317589 569393488 /nfs/dbraw/zinc/39/34/88/569393488.db2.gz UIOJZBOZFRPITO-UHFFFAOYSA-N 1 2 435.528 3.474 50 5 IGBALO O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1)NCc1ccccc1Cl ZINC000057463474 569435458 /nfs/dbraw/zinc/43/54/58/569435458.db2.gz OJGZQFGYNLQAGL-UHFFFAOYSA-N 1 2 439.903 3.235 50 5 IGBALO COc1ccccc1[C@@H](C)NC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057509382 569438354 /nfs/dbraw/zinc/43/83/54/569438354.db2.gz XGCVZLZPAHATEZ-QGZVFWFLSA-N 1 2 449.511 3.151 50 5 IGBALO C[N@@H+]1CCc2c(sc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)c2C(N)=O)C1 ZINC000008793189 569476425 /nfs/dbraw/zinc/47/64/25/569476425.db2.gz OTOWVGMVXJFRJT-UHFFFAOYSA-N 1 2 433.489 3.347 50 5 IGBALO C[N@H+]1CCc2c(sc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)c2C(N)=O)C1 ZINC000008793189 569476426 /nfs/dbraw/zinc/47/64/26/569476426.db2.gz OTOWVGMVXJFRJT-UHFFFAOYSA-N 1 2 433.489 3.347 50 5 IGBALO COc1ccccc1CNC(=O)c1ccc(N2CCN(c3cccc[nH+]3)CC2)c([N+](=O)[O-])c1 ZINC000020664344 524481617 /nfs/dbraw/zinc/48/16/17/524481617.db2.gz LOFLOOCNMCVXTM-UHFFFAOYSA-N 1 2 447.495 3.255 50 5 IGBALO O=C(NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCc1ccc(-n2cc[nH+]c2)nc1 ZINC000012544557 526339663 /nfs/dbraw/zinc/33/96/63/526339663.db2.gz JUZQAQOWYVGJEN-UHFFFAOYSA-N 1 2 449.393 3.106 50 5 IGBALO COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCC[NH+]1CCCCC1 ZINC000060379951 556808141 /nfs/dbraw/zinc/80/81/41/556808141.db2.gz SXWGCZRXEYXHOF-UHFFFAOYSA-N 1 2 434.518 3.302 50 5 IGBALO NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153822 557028890 /nfs/dbraw/zinc/02/88/90/557028890.db2.gz RCYNGALOWDQSMX-UHFFFAOYSA-N 1 2 426.454 3.159 50 5 IGBALO NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153822 557028894 /nfs/dbraw/zinc/02/88/94/557028894.db2.gz RCYNGALOWDQSMX-UHFFFAOYSA-N 1 2 426.454 3.159 50 5 IGBALO O=C(C[NH+]1CCC(NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)CC1)Nc1ccccc1 ZINC000011586628 557205222 /nfs/dbraw/zinc/20/52/22/557205222.db2.gz ZCEJHULJABWOBL-UHFFFAOYSA-N 1 2 437.500 3.002 50 5 IGBALO O=C(NC1CCCCC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc[nH+]3)C[C@H]12 ZINC000104920410 557465786 /nfs/dbraw/zinc/46/57/86/557465786.db2.gz TVLGBKIXAHXMPD-IFMALSPDSA-N 1 2 435.528 3.306 50 5 IGBALO COc1ccc(N2C(=O)/C(=C\c3ccc(-n4cc[nH+]c4)cc3)N(C)C2=S)c([N+](=O)[O-])c1 ZINC000034915827 568739459 /nfs/dbraw/zinc/73/94/59/568739459.db2.gz DIOVBEKKHBKANT-YBFXNURJSA-N 1 2 435.465 3.394 50 5 IGBALO CCNC(=O)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3sc(C)cn23)CC1 ZINC000037399330 569194438 /nfs/dbraw/zinc/19/44/38/569194438.db2.gz IXFPOTLHYOYUKL-UHFFFAOYSA-N 1 2 428.518 3.127 50 5 IGBALO Cc1cc(N2CCC(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCC(C)CC3)CC2)nc[nH+]1 ZINC000079045583 569323042 /nfs/dbraw/zinc/32/30/42/569323042.db2.gz SZZASDKSBFFPMW-UHFFFAOYSA-N 1 2 438.532 3.328 50 5 IGBALO Cc1cc(OC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)c(C)cc1C[NH+]1CCOCC1 ZINC000019618810 569323194 /nfs/dbraw/zinc/32/31/94/569323194.db2.gz MRFUVZUTZHLIKL-UHFFFAOYSA-N 1 2 438.436 3.369 50 5 IGBALO C[C@H](c1ccccc1)N(C)C(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057574376 569439956 /nfs/dbraw/zinc/43/99/56/569439956.db2.gz HHRDNWDMHRBPSU-GOSISDBHSA-N 1 2 433.512 3.485 50 5 IGBALO C[C@H](Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])c1ccccc1Cl ZINC000012562778 525659145 /nfs/dbraw/zinc/65/91/45/525659145.db2.gz YORAATLHRVEQMG-AWEZNQCLSA-N 1 2 438.937 3.357 50 5 IGBALO O=C(Cn1c2ccccc2c(=O)c2ccccc21)NCc1ccccc1C[NH+]1CCOCC1 ZINC000012536797 527359020 /nfs/dbraw/zinc/35/90/20/527359020.db2.gz RTHHYEBNPRMZHX-UHFFFAOYSA-N 1 2 441.531 3.303 50 5 IGBALO O=C(Nc1ccc([N+](=O)[O-])cc1)C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000023105343 557000998 /nfs/dbraw/zinc/00/09/98/557000998.db2.gz ZNMIJNKMWWTREX-UHFFFAOYSA-N 1 2 444.491 3.467 50 5 IGBALO CCOC(=O)C1=C(C[N@H+](C)[C@@H](C)c2cccc([N+](=O)[O-])c2)NC(=O)N[C@H]1c1ccco1 ZINC000039992539 569482413 /nfs/dbraw/zinc/48/24/13/569482413.db2.gz FKANSJXSQHVHSN-DJJJIMSYSA-N 1 2 428.445 3.052 50 5 IGBALO CCOC(=O)C1=C(C[N@@H+](C)[C@@H](C)c2cccc([N+](=O)[O-])c2)NC(=O)N[C@H]1c1ccco1 ZINC000039992539 569482414 /nfs/dbraw/zinc/48/24/14/569482414.db2.gz FKANSJXSQHVHSN-DJJJIMSYSA-N 1 2 428.445 3.052 50 5 IGBALO CCN(CC)C(=O)C[N@@H+]1CCCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1 ZINC000012528069 520478349 /nfs/dbraw/zinc/47/83/49/520478349.db2.gz VQVSKCUTAMTHDN-UHFFFAOYSA-N 1 2 438.528 3.206 50 5 IGBALO CCN(CC)C(=O)C[N@H+]1CCCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1 ZINC000012528069 520478357 /nfs/dbraw/zinc/47/83/57/520478357.db2.gz VQVSKCUTAMTHDN-UHFFFAOYSA-N 1 2 438.528 3.206 50 5 IGBALO CNS(=O)(=O)c1ccc(N[C@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000012559121 522293205 /nfs/dbraw/zinc/29/32/05/522293205.db2.gz RYOMEVKCLANAPI-KRWDZBQOSA-N 1 2 435.893 3.091 50 5 IGBALO C[C@H](Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000012553950 525660827 /nfs/dbraw/zinc/66/08/27/525660827.db2.gz VWIGUHQRKQRSDX-AWEZNQCLSA-N 1 2 438.937 3.357 50 5 IGBALO C[C@@H](Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])c1ccccc1Cl ZINC000012562776 525709879 /nfs/dbraw/zinc/70/98/79/525709879.db2.gz YORAATLHRVEQMG-CQSZACIVSA-N 1 2 438.937 3.357 50 5 IGBALO C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccccn2)[C@]12C(=O)Nc1ccccc12 ZINC000013576550 556697932 /nfs/dbraw/zinc/69/79/32/556697932.db2.gz SVKPQABTYLBYBG-QATBIIFWSA-N 1 2 428.448 3.366 50 5 IGBALO C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccccn2)[C@]12C(=O)Nc1ccccc12 ZINC000013576550 556697933 /nfs/dbraw/zinc/69/79/33/556697933.db2.gz SVKPQABTYLBYBG-QATBIIFWSA-N 1 2 428.448 3.366 50 5 IGBALO Cc1cc(NCCS(=O)(=O)N2CCc3ccccc32)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000048300574 557062371 /nfs/dbraw/zinc/06/23/71/557062371.db2.gz TXLYHPDLVRPNPI-UHFFFAOYSA-N 1 2 439.497 3.165 50 5 IGBALO O=[N+]([O-])c1cccc(OC[C@H](O)C[NH+]2CCN(Cc3csc4ccccc34)CC2)c1 ZINC000025753558 568779275 /nfs/dbraw/zinc/77/92/75/568779275.db2.gz DASOONVMVAVIOB-LJQANCHMSA-N 1 2 427.526 3.367 50 5 IGBALO COc1cc(C(=O)N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]2C)c([N+](=O)[O-])c(OC)c1OC ZINC000170596481 569142043 /nfs/dbraw/zinc/14/20/43/569142043.db2.gz XEDRUOIHEINSHD-CQSZACIVSA-N 1 2 447.463 3.106 50 5 IGBALO COc1cc(C(=O)N2CC[N@@H+](Cc3ccc(F)cc3)C[C@H]2C)c([N+](=O)[O-])c(OC)c1OC ZINC000170596481 569142044 /nfs/dbraw/zinc/14/20/44/569142044.db2.gz XEDRUOIHEINSHD-CQSZACIVSA-N 1 2 447.463 3.106 50 5 IGBALO Cc1ccc([C@H](C[NH+]2CCOCC2)NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1 ZINC000012791924 525954384 /nfs/dbraw/zinc/95/43/84/525954384.db2.gz ZQKRGOCYIYHEGM-SFHVURJKSA-N 1 2 448.317 3.469 50 5 IGBALO O=C(NC[C@H](c1ccco1)[N@@H+]1CCc2ccccc2C1)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000022907600 526580637 /nfs/dbraw/zinc/58/06/37/526580637.db2.gz ZSJUETKXLNTFAU-HXUWFJFHSA-N 1 2 434.452 3.042 50 5 IGBALO O=C(NC[C@H](c1ccco1)[N@H+]1CCc2ccccc2C1)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000022907600 526580643 /nfs/dbraw/zinc/58/06/43/526580643.db2.gz ZSJUETKXLNTFAU-HXUWFJFHSA-N 1 2 434.452 3.042 50 5 IGBALO O=C(Cn1c2ccccc2c(=O)c2ccccc21)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000014899211 556456614 /nfs/dbraw/zinc/45/66/14/556456614.db2.gz RNICKTBSGOWWCS-UHFFFAOYSA-N 1 2 441.531 3.378 50 5 IGBALO COc1ccc([N+](=O)[O-])cc1C(=O)N1CCC[N@H+](Cc2cn3cc(Cl)ccc3n2)CC1 ZINC000072280434 556461822 /nfs/dbraw/zinc/46/18/22/556461822.db2.gz HEYLXNXDYLDVDF-UHFFFAOYSA-N 1 2 443.891 3.253 50 5 IGBALO COc1ccc([N+](=O)[O-])cc1C(=O)N1CCC[N@@H+](Cc2cn3cc(Cl)ccc3n2)CC1 ZINC000072280434 556461824 /nfs/dbraw/zinc/46/18/24/556461824.db2.gz HEYLXNXDYLDVDF-UHFFFAOYSA-N 1 2 443.891 3.253 50 5 IGBALO CC[C@H](C)c1nc(N2CCN(C(=O)COC)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000096317126 557451630 /nfs/dbraw/zinc/45/16/30/557451630.db2.gz AVGIQJYVWCLHML-INIZCTEOSA-N 1 2 441.532 3.093 50 5 IGBALO O=[N+]([O-])c1cccc(-c2noc(CN3CC[NH+](CCOc4ccc(Cl)cc4)CC3)n2)c1 ZINC000025923224 568793584 /nfs/dbraw/zinc/79/35/84/568793584.db2.gz MAEDVTCFTSWILS-UHFFFAOYSA-N 1 2 443.891 3.495 50 5 IGBALO O=[N+]([O-])c1c(/C=C/c2ccccc2)nc(NCCCn2cc[nH+]c2)nc1N1CCOCC1 ZINC000071195144 569149599 /nfs/dbraw/zinc/14/95/99/569149599.db2.gz VOQIZLCBZZOCFY-BQYQJAHWSA-N 1 2 435.488 3.091 50 5 IGBALO COc1cccc(OC)c1OC1CC[NH+](Cn2c3cc([N+](=O)[O-])ccc3oc2=O)CC1 ZINC000048288930 557054053 /nfs/dbraw/zinc/05/40/53/557054053.db2.gz PAICFRLHWIYCHW-UHFFFAOYSA-N 1 2 429.429 3.021 50 5 IGBALO CCN(CC)S(=O)(=O)c1ccc(NC(=O)C[N@H+](C)[C@@H](C)c2cccc([N+](=O)[O-])c2)cc1 ZINC000015549004 568797964 /nfs/dbraw/zinc/79/79/64/568797964.db2.gz PSSKNYMWTBZWQZ-INIZCTEOSA-N 1 2 448.545 3.257 50 5 IGBALO CCN(CC)S(=O)(=O)c1ccc(NC(=O)C[N@@H+](C)[C@@H](C)c2cccc([N+](=O)[O-])c2)cc1 ZINC000015549004 568797968 /nfs/dbraw/zinc/79/79/68/568797968.db2.gz PSSKNYMWTBZWQZ-INIZCTEOSA-N 1 2 448.545 3.257 50 5 IGBALO C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccncc2)[C@@]12C(=O)Nc1ccccc12 ZINC000015971215 568860970 /nfs/dbraw/zinc/86/09/70/568860970.db2.gz DOFNEERPAASDCH-ZHRMCQFGSA-N 1 2 428.448 3.366 50 5 IGBALO C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccncc2)[C@@]12C(=O)Nc1ccccc12 ZINC000015971215 568860972 /nfs/dbraw/zinc/86/09/72/568860972.db2.gz DOFNEERPAASDCH-ZHRMCQFGSA-N 1 2 428.448 3.366 50 5 IGBALO CC(C)[C@H](Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])c1ccccc1 ZINC000036383722 569092551 /nfs/dbraw/zinc/09/25/51/569092551.db2.gz CWDAOASFGJUFDO-NRFANRHFSA-N 1 2 432.546 3.340 50 5 IGBALO Cn1cc([C@@H](CC(=O)NCC[NH+]2CCOCC2)c2ccccc2[N+](=O)[O-])c2ccccc21 ZINC000096277376 569388758 /nfs/dbraw/zinc/38/87/58/569388758.db2.gz APDDJMRHTSDLJC-FQEVSTJZSA-N 1 2 436.512 3.057 50 5 IGBALO CN(Cc1ccc(F)cc1)C(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000012523318 523244751 /nfs/dbraw/zinc/24/47/51/523244751.db2.gz JOJKYJHHBOWKJJ-UHFFFAOYSA-N 1 2 437.475 3.063 50 5 IGBALO O=C(N[C@@H](C[NH+]1CCOCC1)c1ccccc1)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000012754820 526857743 /nfs/dbraw/zinc/85/77/43/526857743.db2.gz AYEZDXHZKJKLPR-KRWDZBQOSA-N 1 2 434.290 3.161 50 5 IGBALO O=C(N[C@H](C[NH+]1CCOCC1)c1ccccc1)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000012754826 526993535 /nfs/dbraw/zinc/99/35/35/526993535.db2.gz AYEZDXHZKJKLPR-QGZVFWFLSA-N 1 2 434.290 3.161 50 5 IGBALO C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccncc2)[C@]12C(=O)Nc1ccccc12 ZINC000013591230 556529354 /nfs/dbraw/zinc/52/93/54/556529354.db2.gz DOFNEERPAASDCH-UTSGNWPNSA-N 1 2 428.448 3.366 50 5 IGBALO C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccncc2)[C@]12C(=O)Nc1ccccc12 ZINC000013591230 556529358 /nfs/dbraw/zinc/52/93/58/556529358.db2.gz DOFNEERPAASDCH-UTSGNWPNSA-N 1 2 428.448 3.366 50 5 IGBALO C[N@@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1ccccc12 ZINC000013624260 556703886 /nfs/dbraw/zinc/70/38/86/556703886.db2.gz KLVCZFCNRQZKKU-UTSGNWPNSA-N 1 2 428.448 3.366 50 5 IGBALO C[N@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1ccccc12 ZINC000013624260 556703890 /nfs/dbraw/zinc/70/38/90/556703890.db2.gz KLVCZFCNRQZKKU-UTSGNWPNSA-N 1 2 428.448 3.366 50 5 IGBALO COc1cc(C(=O)N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]2C)c([N+](=O)[O-])c(OC)c1OC ZINC000170596482 569142065 /nfs/dbraw/zinc/14/20/65/569142065.db2.gz XEDRUOIHEINSHD-AWEZNQCLSA-N 1 2 447.463 3.106 50 5 IGBALO COc1cc(C(=O)N2CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]2C)c([N+](=O)[O-])c(OC)c1OC ZINC000170596482 569142067 /nfs/dbraw/zinc/14/20/67/569142067.db2.gz XEDRUOIHEINSHD-AWEZNQCLSA-N 1 2 447.463 3.106 50 5 IGBALO Cn1cc([C@H](CC(=O)NCC[NH+]2CCOCC2)c2ccccc2[N+](=O)[O-])c2ccccc21 ZINC000096277377 569388760 /nfs/dbraw/zinc/38/87/60/569388760.db2.gz APDDJMRHTSDLJC-HXUWFJFHSA-N 1 2 436.512 3.057 50 5 IGBALO COc1ccc(NC(=O)[C@H](C)[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1 ZINC000057466752 569435541 /nfs/dbraw/zinc/43/55/41/569435541.db2.gz VBFPNNNUSHVOQL-INIZCTEOSA-N 1 2 435.484 3.301 50 5 IGBALO Cc1[nH+]c2ccccc2n1CC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000009403717 569529537 /nfs/dbraw/zinc/52/95/37/569529537.db2.gz RSXVMBLPQRQAKD-UHFFFAOYSA-N 1 2 436.346 3.454 50 5 IGBALO Cc1cc(NC(=O)C[NH+]2CCN(c3ccccc3)CC2)nc2c3ccccc3oc(=O)c12 ZINC000009561607 132321548 /nfs/dbraw/zinc/32/15/48/132321548.db2.gz INSKMUKURSUETR-UHFFFAOYSA-N 1 2 428.492 3.410 50 5 IGBALO C[C@H](Cn1cc[nH+]c1)NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000040088282 524783765 /nfs/dbraw/zinc/78/37/65/524783765.db2.gz DOAFOZYXIAJULB-CYBMUJFWSA-N 1 2 425.411 3.231 50 5 IGBALO Cc1c(NC(=O)C[N@@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cccc1[N+](=O)[O-] ZINC000012857756 525834292 /nfs/dbraw/zinc/83/42/92/525834292.db2.gz CSWNPZGKZYATPA-UHFFFAOYSA-N 1 2 437.422 3.468 50 5 IGBALO Cc1c(NC(=O)C[N@H+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cccc1[N+](=O)[O-] ZINC000012857756 525834297 /nfs/dbraw/zinc/83/42/97/525834297.db2.gz CSWNPZGKZYATPA-UHFFFAOYSA-N 1 2 437.422 3.468 50 5 IGBALO Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NCCC[NH+]2CCOCC2)c(C)c1 ZINC000033012200 556660694 /nfs/dbraw/zinc/66/06/94/556660694.db2.gz XFRCMYOSPFYCEI-UHFFFAOYSA-N 1 2 448.545 3.147 50 5 IGBALO C[N@@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2cccnc2)[C@@]12C(=O)Nc1ccccc12 ZINC000043732516 556980709 /nfs/dbraw/zinc/98/07/09/556980709.db2.gz KLVCZFCNRQZKKU-JLGINSKQSA-N 1 2 428.448 3.366 50 5 IGBALO C[N@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2cccnc2)[C@@]12C(=O)Nc1ccccc12 ZINC000043732516 556980713 /nfs/dbraw/zinc/98/07/13/556980713.db2.gz KLVCZFCNRQZKKU-JLGINSKQSA-N 1 2 428.448 3.366 50 5 IGBALO O=c1c2ccccc2nc(SCc2cccc([N+](=O)[O-])c2)n1CCC[NH+]1CCOCC1 ZINC000023409214 557091070 /nfs/dbraw/zinc/09/10/70/557091070.db2.gz NOPQAGBBKXSBQH-UHFFFAOYSA-N 1 2 440.525 3.319 50 5 IGBALO C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccccc12 ZINC000043730793 569257876 /nfs/dbraw/zinc/25/78/76/569257876.db2.gz SVKPQABTYLBYBG-JKHABCDFSA-N 1 2 428.448 3.366 50 5 IGBALO C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccccc12 ZINC000043730793 569257877 /nfs/dbraw/zinc/25/78/77/569257877.db2.gz SVKPQABTYLBYBG-JKHABCDFSA-N 1 2 428.448 3.366 50 5 IGBALO O=C(CN1CC[C@H](Oc2ccc[nH+]c2N2CCCC2)C1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000253429057 569267660 /nfs/dbraw/zinc/26/76/60/569267660.db2.gz MGXNBJCFFSQUSS-INIZCTEOSA-N 1 2 445.907 3.335 50 5 IGBALO Cc1[nH+]c(C(C)C)nc(N2CCN(C(=O)N(C)C)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096316933 569392991 /nfs/dbraw/zinc/39/29/91/569392991.db2.gz QXDRLJCWFMVZOS-UHFFFAOYSA-N 1 2 426.521 3.211 50 5 IGBALO Cc1ccccc1CN(C)C(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000012564013 525119499 /nfs/dbraw/zinc/11/94/99/525119499.db2.gz NAZUGGILSROTLY-UHFFFAOYSA-N 1 2 433.512 3.232 50 5 IGBALO O=C(NC[C@@H](c1ccco1)[N@@H+]1CCc2ccccc2C1)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000022907603 526493930 /nfs/dbraw/zinc/49/39/30/526493930.db2.gz ZSJUETKXLNTFAU-FQEVSTJZSA-N 1 2 434.452 3.042 50 5 IGBALO O=C(NC[C@@H](c1ccco1)[N@H+]1CCc2ccccc2C1)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000022907603 526493940 /nfs/dbraw/zinc/49/39/40/526493940.db2.gz ZSJUETKXLNTFAU-FQEVSTJZSA-N 1 2 434.452 3.042 50 5 IGBALO O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H](c2ccco2)[N@@H+]2CCc3ccccc3C2)cc1 ZINC000022907196 527375423 /nfs/dbraw/zinc/37/54/23/527375423.db2.gz UZLYQAIWRXXCJX-HXUWFJFHSA-N 1 2 427.482 3.266 50 5 IGBALO O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H](c2ccco2)[N@H+]2CCc3ccccc3C2)cc1 ZINC000022907196 527375429 /nfs/dbraw/zinc/37/54/29/527375429.db2.gz UZLYQAIWRXXCJX-HXUWFJFHSA-N 1 2 427.482 3.266 50 5 IGBALO Cc1[nH+]ccn1-c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2Br)cn1 ZINC000089735882 527377245 /nfs/dbraw/zinc/37/72/45/527377245.db2.gz FNGMMHPDCQVXAP-UHFFFAOYSA-N 1 2 438.263 3.047 50 5 IGBALO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2c4ccccc4C=C[N@@H+]2[C@@H]3C(C)=O)c(C)cc1[N+](=O)[O-] ZINC000013777038 556729787 /nfs/dbraw/zinc/72/97/87/556729787.db2.gz DPMUTYNODWNDAB-MBDNFAEBSA-N 1 2 447.447 3.016 50 5 IGBALO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2c4ccccc4C=C[N@H+]2[C@@H]3C(C)=O)c(C)cc1[N+](=O)[O-] ZINC000013777038 556729791 /nfs/dbraw/zinc/72/97/91/556729791.db2.gz DPMUTYNODWNDAB-MBDNFAEBSA-N 1 2 447.447 3.016 50 5 IGBALO CCOC(=O)C1=C(C[N@H+](C)[C@H](C)c2cccc([N+](=O)[O-])c2)NC(=O)N[C@@H]1c1ccco1 ZINC000024863527 557172772 /nfs/dbraw/zinc/17/27/72/557172772.db2.gz FKANSJXSQHVHSN-BFUOFWGJSA-N 1 2 428.445 3.052 50 5 IGBALO CCOC(=O)C1=C(C[N@@H+](C)[C@H](C)c2cccc([N+](=O)[O-])c2)NC(=O)N[C@@H]1c1ccco1 ZINC000024863527 557172776 /nfs/dbraw/zinc/17/27/76/557172776.db2.gz FKANSJXSQHVHSN-BFUOFWGJSA-N 1 2 428.445 3.052 50 5 IGBALO COC[C@@H](C)NS(=O)(=O)c1ccc(Nc2ccc([NH+]3CCCC3)cc2)c([N+](=O)[O-])c1 ZINC000015168107 568731804 /nfs/dbraw/zinc/73/18/04/568731804.db2.gz VWTKURZAQWHRID-OAHLLOKOSA-N 1 2 434.518 3.252 50 5 IGBALO CCOC(=O)c1ccc(-n2c(C[NH+]3CCCCC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1 ZINC000020155203 569353763 /nfs/dbraw/zinc/35/37/63/569353763.db2.gz IMXPOLHAZAZMIA-UHFFFAOYSA-N 1 2 436.468 3.457 50 5 IGBALO Cc1ccc(CNC(=O)[C@H](C)[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1 ZINC000057574231 569439917 /nfs/dbraw/zinc/43/99/17/569439917.db2.gz JWDSJCPNDFBHNA-SFHVURJKSA-N 1 2 433.512 3.278 50 5 IGBALO C[C@@H]1CCc2c(sc3nc4c5ccccc5c(NCC[NH+]5CCOCC5)nn4c(=O)c32)C1 ZINC000021548821 524726134 /nfs/dbraw/zinc/72/61/34/524726134.db2.gz CHPARBDWAZNSEQ-OAHLLOKOSA-N 1 2 449.580 3.326 50 5 IGBALO Cc1[nH+]c2ccccc2n1CCNc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] ZINC000018061659 557234625 /nfs/dbraw/zinc/23/46/25/557234625.db2.gz NHJJFQOTPABZEW-UHFFFAOYSA-N 1 2 429.502 3.150 50 5 IGBALO O=C(COc1coc(C[N@@H+]2CCc3ccccc3C2)cc1=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000015391727 563017899 /nfs/dbraw/zinc/01/78/99/563017899.db2.gz CIRUEDXDNPPZSX-UHFFFAOYSA-N 1 2 435.436 3.124 50 5 IGBALO O=C(COc1coc(C[N@H+]2CCc3ccccc3C2)cc1=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000015391727 563017901 /nfs/dbraw/zinc/01/79/01/563017901.db2.gz CIRUEDXDNPPZSX-UHFFFAOYSA-N 1 2 435.436 3.124 50 5 IGBALO O=C(NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1Cl ZINC000019929094 563023214 /nfs/dbraw/zinc/02/32/14/563023214.db2.gz SCXJEKNRLAKEEN-UHFFFAOYSA-N 1 2 434.905 3.207 50 5 IGBALO C[C@H](OC(=O)c1ccc(C[NH+]2CCOCC2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000025703360 568775543 /nfs/dbraw/zinc/77/55/43/568775543.db2.gz IPGMRNFDBNHGFM-AWEZNQCLSA-N 1 2 447.875 3.264 50 5 IGBALO Cc1nc(Nc2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc(N(C)C)[nH+]1 ZINC000015838397 568844448 /nfs/dbraw/zinc/84/44/48/568844448.db2.gz JPHQYUSNMNZYCZ-UHFFFAOYSA-N 1 2 428.474 3.304 50 5 IGBALO C[C@@H](c1ccccc1)N(C)C(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057574371 569439901 /nfs/dbraw/zinc/43/99/01/569439901.db2.gz HHRDNWDMHRBPSU-SFHVURJKSA-N 1 2 433.512 3.485 50 5 IGBALO COc1cc([N+](=O)[O-])cc2cc(C(=O)N[C@@H](C)c3ccc(-n4cc[nH+]c4)cc3)c(=O)oc21 ZINC000012401883 522972408 /nfs/dbraw/zinc/97/24/08/522972408.db2.gz BHGXJWFUAKETPO-ZDUSSCGKSA-N 1 2 434.408 3.387 50 5 IGBALO O=[N+]([O-])c1ccc(Cl)c(NC(=S)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000022090430 527356100 /nfs/dbraw/zinc/35/61/00/527356100.db2.gz YQHUFERLDHZYHZ-UHFFFAOYSA-N 1 2 434.905 3.492 50 5 IGBALO C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1ccccc12 ZINC000013591306 556529368 /nfs/dbraw/zinc/52/93/68/556529368.db2.gz MCWBHPUGSASSAT-UTSGNWPNSA-N 1 2 428.448 3.366 50 5 IGBALO C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1ccccc12 ZINC000013591306 556529372 /nfs/dbraw/zinc/52/93/72/556529372.db2.gz MCWBHPUGSASSAT-UTSGNWPNSA-N 1 2 428.448 3.366 50 5 IGBALO COc1ccc2sc(N(CCC[NH+]3CCOCC3)C(=O)c3ccc([N+](=O)[O-])o3)nc2c1 ZINC000022997523 556838620 /nfs/dbraw/zinc/83/86/20/556838620.db2.gz UTVKQSQRCQFADD-UHFFFAOYSA-N 1 2 446.485 3.175 50 5 IGBALO COc1ccc(NC(=O)[C@H](C)N2CC[NH+](Cc3ccc(Cl)s3)CC2)c([N+](=O)[O-])c1 ZINC000014932865 557122718 /nfs/dbraw/zinc/12/27/18/557122718.db2.gz IFJYFLXZJIAXQW-ZDUSSCGKSA-N 1 2 438.937 3.463 50 5 IGBALO C[C@H]1CC(=O)N(c2ccc(N3CC[NH+](Cc4ccc(Cl)cc4)CC3)c([N+](=O)[O-])c2)C1=O ZINC000102784414 557387820 /nfs/dbraw/zinc/38/78/20/557387820.db2.gz DEOADKIAIVZQSV-HNNXBMFYSA-N 1 2 442.903 3.470 50 5 IGBALO Cc1ccc2sc(N3CC[NH+](CCNC(=O)c4ccc([N+](=O)[O-])s4)CC3)nc2c1C ZINC000012342240 524100694 /nfs/dbraw/zinc/10/06/94/524100694.db2.gz JDKMDMARLOKJNT-UHFFFAOYSA-N 1 2 445.570 3.435 50 5 IGBALO C[C@@H]1CC(=O)N(c2ccc(N3CC[NH+](Cc4ccc(Cl)cc4)CC3)c([N+](=O)[O-])c2)C1=O ZINC000020740650 526214788 /nfs/dbraw/zinc/21/47/88/526214788.db2.gz DEOADKIAIVZQSV-OAHLLOKOSA-N 1 2 442.903 3.470 50 5 IGBALO Cc1ccccc1[C@@H](C)NC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057524776 557137664 /nfs/dbraw/zinc/13/76/64/557137664.db2.gz XBDLFYJUPNIOEF-GOSISDBHSA-N 1 2 433.512 3.451 50 5 IGBALO CCc1[nH+]c(CC(C)C)nc(N2CCN(C(C)=O)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096317943 557451560 /nfs/dbraw/zinc/45/15/60/557451560.db2.gz TVDAYXVICDENQD-UHFFFAOYSA-N 1 2 425.533 3.405 50 5 IGBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)NC(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000015989838 568861847 /nfs/dbraw/zinc/86/18/47/568861847.db2.gz GUDLRFKUINIPKG-MLHJIOFPSA-N 1 2 438.827 3.326 50 5 IGBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)NC(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000015989838 568861848 /nfs/dbraw/zinc/86/18/48/568861848.db2.gz GUDLRFKUINIPKG-MLHJIOFPSA-N 1 2 438.827 3.326 50 5 IGBALO C[NH+]1CCN(S(=O)(=O)c2ccc(Oc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)CC1 ZINC000036329818 569076660 /nfs/dbraw/zinc/07/66/60/569076660.db2.gz QAYSRMUOFRDYMN-UHFFFAOYSA-N 1 2 445.419 3.342 50 5 IGBALO O=C(NCc1[nH+]ccn1CCCc1ccccc1)c1cccc([N+](=O)[O-])c1N1CCOCC1 ZINC000095989287 569378232 /nfs/dbraw/zinc/37/82/32/569378232.db2.gz KIFXKACHSFYBDL-UHFFFAOYSA-N 1 2 449.511 3.191 50 5 IGBALO C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000021847602 524260451 /nfs/dbraw/zinc/26/04/51/524260451.db2.gz OMNJIWAUAAFJPA-AWEZNQCLSA-N 1 2 446.891 3.122 50 5 IGBALO COC(=O)[C@@H](c1ccc(Cl)cc1)N1CC[NH+](Cn2ncc3cc([N+](=O)[O-])ccc32)CC1 ZINC000032934445 556677518 /nfs/dbraw/zinc/67/75/18/556677518.db2.gz ZOMWAGKUCMFJIR-HXUWFJFHSA-N 1 2 443.891 3.087 50 5 IGBALO O=C(Cn1c2ccccc2c(=O)c2ccccc21)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000024926291 557180021 /nfs/dbraw/zinc/18/00/21/557180021.db2.gz RWRDPFIOPVYAPO-NRFANRHFSA-N 1 2 441.531 3.172 50 5 IGBALO O=C(Cn1c2ccccc2c(=O)c2ccccc21)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000024926291 557180026 /nfs/dbraw/zinc/18/00/26/557180026.db2.gz RWRDPFIOPVYAPO-NRFANRHFSA-N 1 2 441.531 3.172 50 5 IGBALO C[N@@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2cccnc2)[C@@]12C(=O)Nc1ccccc12 ZINC000105807057 557510895 /nfs/dbraw/zinc/51/08/95/557510895.db2.gz KLVCZFCNRQZKKU-ZHRMCQFGSA-N 1 2 428.448 3.366 50 5 IGBALO C[N@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2cccnc2)[C@@]12C(=O)Nc1ccccc12 ZINC000105807057 557510897 /nfs/dbraw/zinc/51/08/97/557510897.db2.gz KLVCZFCNRQZKKU-ZHRMCQFGSA-N 1 2 428.448 3.366 50 5 IGBALO Cc1cc(NC(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1Br ZINC000052537608 568658715 /nfs/dbraw/zinc/65/87/15/568658715.db2.gz HGVBUMXVEKVRAV-UHFFFAOYSA-N 1 2 433.306 3.426 50 5 IGBALO CC(C)(C)NS(=O)(=O)c1ccc(N2CC[NH+](Cc3ccsc3)CC2)c([N+](=O)[O-])c1 ZINC000015143494 568721923 /nfs/dbraw/zinc/72/19/23/568721923.db2.gz VWLHZNLBSXHHQT-UHFFFAOYSA-N 1 2 438.575 3.055 50 5 IGBALO CC[C@H](C)CNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036254430 568984777 /nfs/dbraw/zinc/98/47/77/568984777.db2.gz DHUKOXIVLDGWQB-UWJYYQICSA-N 1 2 430.549 3.074 50 5 IGBALO C[C@@H](c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)[NH+]1CCC(CO)(NC(=O)OC(C)(C)C)CC1 ZINC000253424012 569267103 /nfs/dbraw/zinc/26/71/03/569267103.db2.gz WMCKLUOMLYOINX-AWEZNQCLSA-N 1 2 447.492 3.057 50 5 IGBALO CN(C(=O)C[NH+]1CCN(Cc2coc(-c3ccc([N+](=O)[O-])cc3)n2)CC1)C1CCCCC1 ZINC000095444962 569367153 /nfs/dbraw/zinc/36/71/53/569367153.db2.gz YSBKCQRZSUTBMK-UHFFFAOYSA-N 1 2 441.532 3.159 50 5 IGBALO CC[C@@H](Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])c1ccc(C)cc1 ZINC000012606009 522959400 /nfs/dbraw/zinc/95/94/00/522959400.db2.gz WXKATYFDXDWDQK-LJQANCHMSA-N 1 2 432.546 3.403 50 5 IGBALO CN(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)[C@H](c1[nH+]ccn1C)c1ccc(Cl)cc1 ZINC000012629976 523008823 /nfs/dbraw/zinc/00/88/23/523008823.db2.gz BNXHUMNPGMEPDK-SFHVURJKSA-N 1 2 439.859 3.257 50 5 IGBALO O=c1c2c3c(sc2nc2c4ccccc4c(NCC[NH+]4CCOCC4)nn12)CCCC3 ZINC000021548816 527460464 /nfs/dbraw/zinc/46/04/64/527460464.db2.gz VFQWLDFORJAOBF-UHFFFAOYSA-N 1 2 435.553 3.080 50 5 IGBALO COc1ccc(NC(=O)[C@@H](C)N2CC[NH+](Cc3ccc(Cl)s3)CC2)c([N+](=O)[O-])c1 ZINC000014932863 557122821 /nfs/dbraw/zinc/12/28/21/557122821.db2.gz IFJYFLXZJIAXQW-CYBMUJFWSA-N 1 2 438.937 3.463 50 5 IGBALO O=[N+]([O-])c1ccc(N2CC[NH+](CCOc3nonc3-c3ccccc3)CC2)c(Cl)c1 ZINC000055433814 563142535 /nfs/dbraw/zinc/14/25/35/563142535.db2.gz DXQOIUIKKLEKLP-UHFFFAOYSA-N 1 2 429.864 3.499 50 5 IGBALO C[N@@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccccc12 ZINC000017044421 569171403 /nfs/dbraw/zinc/17/14/03/569171403.db2.gz XTYQJDDJSCXYNN-GQOCTPOGSA-N 1 2 428.448 3.366 50 5 IGBALO C[N@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccccc12 ZINC000017044421 569171404 /nfs/dbraw/zinc/17/14/04/569171404.db2.gz XTYQJDDJSCXYNN-GQOCTPOGSA-N 1 2 428.448 3.366 50 5 IGBALO C[N@@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccccc12 ZINC000043732450 569257883 /nfs/dbraw/zinc/25/78/83/569257883.db2.gz XTYQJDDJSCXYNN-JKHABCDFSA-N 1 2 428.448 3.366 50 5 IGBALO C[N@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccccc12 ZINC000043732450 569257884 /nfs/dbraw/zinc/25/78/84/569257884.db2.gz XTYQJDDJSCXYNN-JKHABCDFSA-N 1 2 428.448 3.366 50 5 IGBALO CC[C@@H](C)c1nc(N2CCN(C(=O)COC)CC2)c(Cc2ccc([N+](=O)[O-])cc2)c(C)[nH+]1 ZINC000096317125 569393217 /nfs/dbraw/zinc/39/32/17/569393217.db2.gz AVGIQJYVWCLHML-MRXNPFEDSA-N 1 2 441.532 3.093 50 5 IGBALO Cc1ccc(NC(=O)NC(=O)[C@@H](C)[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C)c1 ZINC000012521921 525151707 /nfs/dbraw/zinc/15/17/07/525151707.db2.gz YVGIRACILXXVID-QGZVFWFLSA-N 1 2 425.489 3.070 50 5 IGBALO C[C@@H](Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])c1cccc(Cl)c1 ZINC000012565107 525710340 /nfs/dbraw/zinc/71/03/40/525710340.db2.gz FOPARWXVNLJARA-CQSZACIVSA-N 1 2 438.937 3.357 50 5 IGBALO O=C(NC[C@@H](c1ccco1)[N@@H+]1CCc2ccccc2C1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000022907627 526493870 /nfs/dbraw/zinc/49/38/70/526493870.db2.gz YDCIONDKHZMYOQ-FQEVSTJZSA-N 1 2 434.452 3.042 50 5 IGBALO O=C(NC[C@@H](c1ccco1)[N@H+]1CCc2ccccc2C1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000022907627 526493878 /nfs/dbraw/zinc/49/38/78/526493878.db2.gz YDCIONDKHZMYOQ-FQEVSTJZSA-N 1 2 434.452 3.042 50 5 IGBALO O=C(NCc1ccc(F)cc1)c1ccc(N2CCN(c3cccc[nH+]3)CC2)c([N+](=O)[O-])c1 ZINC000020664353 526674737 /nfs/dbraw/zinc/67/47/37/526674737.db2.gz MMJPFEVRYHNFIY-UHFFFAOYSA-N 1 2 435.459 3.386 50 5 IGBALO CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)c1ccc(S(=O)(=O)Nc2cc[nH+]cc2)cc1 ZINC000096765388 556842513 /nfs/dbraw/zinc/84/25/13/556842513.db2.gz SHAICIFBYHGNET-UHFFFAOYSA-N 1 2 440.481 3.453 50 5 IGBALO C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2cccnc2)[C@@]12C(=O)Nc1ccccc12 ZINC000043732329 556980852 /nfs/dbraw/zinc/98/08/52/556980852.db2.gz MCWBHPUGSASSAT-JLGINSKQSA-N 1 2 428.448 3.366 50 5 IGBALO C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2cccnc2)[C@@]12C(=O)Nc1ccccc12 ZINC000043732329 556980855 /nfs/dbraw/zinc/98/08/55/556980855.db2.gz MCWBHPUGSASSAT-JLGINSKQSA-N 1 2 428.448 3.366 50 5 IGBALO COc1ccc(C[NH+]2CCN(C(=O)CCCNc3ccc([N+](=O)[O-])cc3)CC2)cc1F ZINC000024332240 556738992 /nfs/dbraw/zinc/73/89/92/556738992.db2.gz VLWZXNGERUACOG-UHFFFAOYSA-N 1 2 430.480 3.279 50 5 IGBALO O=C1C[C@H]([NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1cccc2ccccc21 ZINC000100313722 557399657 /nfs/dbraw/zinc/39/96/57/557399657.db2.gz NPXPKAZHLVPKBQ-QFIPXVFZSA-N 1 2 430.464 3.202 50 5 IGBALO Cc1[nH+]c(C2CC2)nc(N2CCN(C(=O)NC(C)C)CC2)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000096278547 557450349 /nfs/dbraw/zinc/45/03/49/557450349.db2.gz COTIBJKURANHKL-UHFFFAOYSA-N 1 2 438.532 3.401 50 5 IGBALO C[C@@H](C(=O)N1CCC(C)CC1)[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000025389878 568656214 /nfs/dbraw/zinc/65/62/14/568656214.db2.gz BFXRTVRYUJVPFE-HNNXBMFYSA-N 1 2 428.455 3.383 50 5 IGBALO C[NH+]1CCN(S(=O)(=O)c2ccc(Oc3ccc(F)cc3Cl)c([N+](=O)[O-])c2)CC1 ZINC000015207740 568732165 /nfs/dbraw/zinc/73/21/65/568732165.db2.gz WSSHFCUMGVCILW-UHFFFAOYSA-N 1 2 429.857 3.116 50 5 IGBALO O=C(c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)N1CC[C@](O)(Cc2cccc(Cl)c2)C1 ZINC000089774624 569162659 /nfs/dbraw/zinc/16/26/59/569162659.db2.gz CBNMXCAVXCOHLH-NRFANRHFSA-N 1 2 426.860 3.254 50 5 IGBALO Cc1ncc([N+](=O)[O-])n1CCOC(=O)N[C@@H](Nc1cccc[nH+]1)C(Cl)(Cl)Cl ZINC000019202513 569316463 /nfs/dbraw/zinc/31/64/63/569316463.db2.gz RNAQFUZWUHGIFW-GFCCVEGCSA-N 1 2 437.671 3.029 50 5 IGBALO Cc1ccc(CN(C)C(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1 ZINC000057688737 569440880 /nfs/dbraw/zinc/44/08/80/569440880.db2.gz AQRDGBGSMCWFSU-UHFFFAOYSA-N 1 2 433.512 3.232 50 5 IGBALO CC[C@H](Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])c1ccc(C)cc1 ZINC000012606011 522770490 /nfs/dbraw/zinc/77/04/90/522770490.db2.gz WXKATYFDXDWDQK-IBGZPJMESA-N 1 2 432.546 3.403 50 5 IGBALO Cn1cc([C@@H](CC(=O)NCC[NH+]2CCOCC2)c2cccc([N+](=O)[O-])c2)c2ccccc21 ZINC000106798185 557532721 /nfs/dbraw/zinc/53/27/21/557532721.db2.gz FCOIEZYTLCVFKB-NRFANRHFSA-N 1 2 436.512 3.057 50 5 IGBALO C[C@@H](OC(=O)c1ccc(C[NH+]2CCOCC2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000025703356 568775520 /nfs/dbraw/zinc/77/55/20/568775520.db2.gz IPGMRNFDBNHGFM-CQSZACIVSA-N 1 2 447.875 3.264 50 5 IGBALO CN(Cc1ccccc1F)C(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057488499 569436255 /nfs/dbraw/zinc/43/62/55/569436255.db2.gz PPBIXGSUSKWWOC-UHFFFAOYSA-N 1 2 437.475 3.063 50 5 IGBALO Cc1cc(N2CCN(CC(=O)Nc3cc(C)c(C)cc3[N+](=O)[O-])CC2)nc(C(C)C)[nH+]1 ZINC000012761592 525079568 /nfs/dbraw/zinc/07/95/68/525079568.db2.gz PQEUPFJSUHGXLG-UHFFFAOYSA-N 1 2 426.521 3.194 50 5 IGBALO Cc1ncc([N+](=O)[O-])n1CCOC(=O)N[C@H](Nc1cccc[nH+]1)C(Cl)(Cl)Cl ZINC000019202516 556707789 /nfs/dbraw/zinc/70/77/89/556707789.db2.gz RNAQFUZWUHGIFW-LBPRGKRZSA-N 1 2 437.671 3.029 50 5 IGBALO Cn1cc([C@H](CC(=O)NCC[NH+]2CCOCC2)c2cccc([N+](=O)[O-])c2)c2ccccc21 ZINC000106798187 557532688 /nfs/dbraw/zinc/53/26/88/557532688.db2.gz FCOIEZYTLCVFKB-OAQYLSRUSA-N 1 2 436.512 3.057 50 5 IGBALO Cn1cc([C@H](CC(=O)NCC[NH+]2CCOCC2)c2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000106798193 557532764 /nfs/dbraw/zinc/53/27/64/557532764.db2.gz KJMNOASPVCJKOK-OAQYLSRUSA-N 1 2 436.512 3.057 50 5 IGBALO O=C(Cn1c2ccccc2c(=O)c2ccccc21)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000012752678 568795842 /nfs/dbraw/zinc/79/58/42/568795842.db2.gz JBMPMXNVFYIUQS-UHFFFAOYSA-N 1 2 433.552 3.306 50 5 IGBALO CC(C)NC(=O)N1CC[NH+](Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3sccn23)CC1 ZINC000037399303 569194430 /nfs/dbraw/zinc/19/44/30/569194430.db2.gz GYKPMJYCPHMTDJ-UHFFFAOYSA-N 1 2 428.518 3.207 50 5 IGBALO COc1ccccc1[C@H](C)NC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057509380 569438348 /nfs/dbraw/zinc/43/83/48/569438348.db2.gz XGCVZLZPAHATEZ-KRWDZBQOSA-N 1 2 449.511 3.151 50 5 IGBALO COC[C@H](C)NS(=O)(=O)c1ccc(Nc2ccc([NH+]3CCCC3)cc2)c([N+](=O)[O-])c1 ZINC000015168109 556507276 /nfs/dbraw/zinc/50/72/76/556507276.db2.gz VWTKURZAQWHRID-HNNXBMFYSA-N 1 2 434.518 3.252 50 5 IGBALO Cc1ccc(-c2noc(CCC[NH+]3CCN(C(=O)Cc4ccccc4[N+](=O)[O-])CC3)n2)cc1 ZINC000024823132 557154285 /nfs/dbraw/zinc/15/42/85/557154285.db2.gz REMSVDBYORVKJB-UHFFFAOYSA-N 1 2 449.511 3.273 50 5 IGBALO Cn1cc([C@@H](CC(=O)NCC[NH+]2CCOCC2)c2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000106798191 557532749 /nfs/dbraw/zinc/53/27/49/557532749.db2.gz KJMNOASPVCJKOK-NRFANRHFSA-N 1 2 436.512 3.057 50 5 IGBALO O=C(Nc1cccc(F)c1)c1coc(CN2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)n1 ZINC000034678060 557840808 /nfs/dbraw/zinc/84/08/08/557840808.db2.gz OYOGZHCREPJLCX-UHFFFAOYSA-N 1 2 439.447 3.292 50 5 IGBALO C[NH+]1CCN(S(=O)(=O)c2ccc(Nc3ccc(F)c(Cl)c3)c([N+](=O)[O-])c2)CC1 ZINC000036321628 569000587 /nfs/dbraw/zinc/00/05/87/569000587.db2.gz DVFBPPTZPQEQQH-UHFFFAOYSA-N 1 2 428.873 3.067 50 5 IGBALO CC(C)(C)OC(=O)N1CC[C@@H]([NH+]2CCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)CC2)C1 ZINC000253427272 569267368 /nfs/dbraw/zinc/26/73/68/569267368.db2.gz OOVHQGOYNSYVDY-OAHLLOKOSA-N 1 2 438.912 3.015 50 5 IGBALO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1NCCc1cn2ccccc2[nH+]1 ZINC000008725519 569472177 /nfs/dbraw/zinc/47/21/77/569472177.db2.gz WZYAIOYVSNHMNY-UHFFFAOYSA-N 1 2 443.529 3.462 50 5 IGBALO CN(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)[C@@H](c1[nH+]ccn1C)c1ccc(Cl)cc1 ZINC000012629979 523007864 /nfs/dbraw/zinc/00/78/64/523007864.db2.gz BNXHUMNPGMEPDK-GOSISDBHSA-N 1 2 439.859 3.257 50 5 IGBALO Cc1ccc(NC(=O)NC(=O)[C@H](C)[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C)c1 ZINC000012521922 525151036 /nfs/dbraw/zinc/15/10/36/525151036.db2.gz YVGIRACILXXVID-KRWDZBQOSA-N 1 2 425.489 3.070 50 5 IGBALO Cc1ccc([C@@H](Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])C2CC2)cc1 ZINC000035306364 525776261 /nfs/dbraw/zinc/77/62/61/525776261.db2.gz NJQVJOBMOJSXLV-JOCHJYFZSA-N 1 2 444.557 3.403 50 5 IGBALO C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccncc2)[C@@]12C(=O)Nc1ccccc12 ZINC000043732326 556980841 /nfs/dbraw/zinc/98/08/41/556980841.db2.gz DOFNEERPAASDCH-JLGINSKQSA-N 1 2 428.448 3.366 50 5 IGBALO C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccncc2)[C@@]12C(=O)Nc1ccccc12 ZINC000043732326 556980845 /nfs/dbraw/zinc/98/08/45/556980845.db2.gz DOFNEERPAASDCH-JLGINSKQSA-N 1 2 428.448 3.366 50 5 IGBALO O=C(Cn1c2ccccc2c(=O)c2ccccc21)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000024926287 557180050 /nfs/dbraw/zinc/18/00/50/557180050.db2.gz RWRDPFIOPVYAPO-OAQYLSRUSA-N 1 2 441.531 3.172 50 5 IGBALO O=C(Cn1c2ccccc2c(=O)c2ccccc21)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000024926287 557180056 /nfs/dbraw/zinc/18/00/56/557180056.db2.gz RWRDPFIOPVYAPO-OAQYLSRUSA-N 1 2 441.531 3.172 50 5 IGBALO COc1ccc(Br)cc1C[N@H+](C)CC(=O)Nc1cc([N+](=O)[O-])ccc1OC ZINC000003415785 562935429 /nfs/dbraw/zinc/93/54/29/562935429.db2.gz IUUGILJCQVHQHU-UHFFFAOYSA-N 1 2 438.278 3.445 50 5 IGBALO COc1ccc(Br)cc1C[N@@H+](C)CC(=O)Nc1cc([N+](=O)[O-])ccc1OC ZINC000003415785 562935430 /nfs/dbraw/zinc/93/54/30/562935430.db2.gz IUUGILJCQVHQHU-UHFFFAOYSA-N 1 2 438.278 3.445 50 5 IGBALO COc1ccc(C[NH+]2CCN(CC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1F ZINC000025797074 568780403 /nfs/dbraw/zinc/78/04/03/568780403.db2.gz QWVLLWPVOLWXDW-UHFFFAOYSA-N 1 2 436.871 3.152 50 5 IGBALO CC(C)CCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036254603 568984781 /nfs/dbraw/zinc/98/47/81/568984781.db2.gz JAOPJANAKHHFGP-NRFANRHFSA-N 1 2 430.549 3.074 50 5 IGBALO O=C(NC1CCN(c2cc(C[NH+]3CCOCC3)ccc2[N+](=O)[O-])CC1)C1CCCCC1 ZINC000170606584 569144372 /nfs/dbraw/zinc/14/43/72/569144372.db2.gz BUEFRIQMJWDTHD-UHFFFAOYSA-N 1 2 430.549 3.092 50 5 IGBALO Cn1c2ccccc2c(=O)c2c(=O)n(CCc3ccccc3)c(C[NH+]3CCCCC3)nc21 ZINC000055393757 569404284 /nfs/dbraw/zinc/40/42/84/569404284.db2.gz RKYBRUXGHYZJJC-UHFFFAOYSA-N 1 2 428.536 3.477 50 5 IGBALO O=C(NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000056896052 569427361 /nfs/dbraw/zinc/42/73/61/569427361.db2.gz BZZBTOSAOKMWAB-QHCPKHFHSA-N 1 2 431.496 3.283 50 5 IGBALO COc1ccc(NC(=O)[C@@H](C)[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1 ZINC000057466753 569435527 /nfs/dbraw/zinc/43/55/27/569435527.db2.gz VBFPNNNUSHVOQL-MRXNPFEDSA-N 1 2 435.484 3.301 50 5 IGBALO O=C(C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1)Nc1ccc(F)c(F)c1 ZINC000057470953 569435594 /nfs/dbraw/zinc/43/55/94/569435594.db2.gz CXUSLBYRDYQYNN-UHFFFAOYSA-N 1 2 427.411 3.182 50 5 IGBALO O=C(COC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)N1CC[NH+](Cc2cccs2)CC1 ZINC000040023650 569482771 /nfs/dbraw/zinc/48/27/71/569482771.db2.gz LJCRNELAIOUDHJ-UHFFFAOYSA-N 1 2 445.522 3.372 50 5 IGBALO O=C(NC1CCCCC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc[nH+]3)C[C@@H]12 ZINC000035894583 527516661 /nfs/dbraw/zinc/51/66/61/527516661.db2.gz TVLGBKIXAHXMPD-UNMCSNQZSA-N 1 2 435.528 3.306 50 5 IGBALO COc1cc(CCNC(=O)N[C@H](C)c2ccc(-n3cc[nH+]c3)cc2)c([N+](=O)[O-])cc1OC ZINC000032862554 556448030 /nfs/dbraw/zinc/44/80/30/556448030.db2.gz WQGAIMCAGFYKTR-OAHLLOKOSA-N 1 2 439.472 3.401 50 5 IGBALO COC(=O)c1sc(NC(=O)C[N@H+](C)[C@H](C)c2cccc([N+](=O)[O-])c2)c(C(=O)OC)c1C ZINC000015549131 556534437 /nfs/dbraw/zinc/53/44/37/556534437.db2.gz YIZWUJRAGIRCCQ-GFCCVEGCSA-N 1 2 449.485 3.169 50 5 IGBALO COC(=O)c1sc(NC(=O)C[N@@H+](C)[C@H](C)c2cccc([N+](=O)[O-])c2)c(C(=O)OC)c1C ZINC000015549131 556534438 /nfs/dbraw/zinc/53/44/38/556534438.db2.gz YIZWUJRAGIRCCQ-GFCCVEGCSA-N 1 2 449.485 3.169 50 5 IGBALO C[N@@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccn2)[C@]12C(=O)Nc1ccccc12 ZINC000013607166 556701119 /nfs/dbraw/zinc/70/11/19/556701119.db2.gz XTYQJDDJSCXYNN-QATBIIFWSA-N 1 2 428.448 3.366 50 5 IGBALO C[N@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccn2)[C@]12C(=O)Nc1ccccc12 ZINC000013607166 556701121 /nfs/dbraw/zinc/70/11/21/556701121.db2.gz XTYQJDDJSCXYNN-QATBIIFWSA-N 1 2 428.448 3.366 50 5 IGBALO Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CC[NH+](Cc3cccc4cccnc43)CC2)c1C ZINC000014167554 557312705 /nfs/dbraw/zinc/31/27/05/557312705.db2.gz NTNDHZUEMAMALG-UHFFFAOYSA-N 1 2 440.525 3.266 50 5 IGBALO COc1ccc(OCC[NH+]2CCN(C(=O)[C@@H](C)Sc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000025169283 568646777 /nfs/dbraw/zinc/64/67/77/568646777.db2.gz GIDOGLBFTZVNQE-QGZVFWFLSA-N 1 2 445.541 3.307 50 5 IGBALO COC(=O)c1sc(NC(=O)C[N@H+](C)[C@@H](C)c2cccc([N+](=O)[O-])c2)c(C(=O)OC)c1C ZINC000015549130 568797977 /nfs/dbraw/zinc/79/79/77/568797977.db2.gz YIZWUJRAGIRCCQ-LBPRGKRZSA-N 1 2 449.485 3.169 50 5 IGBALO COC(=O)c1sc(NC(=O)C[N@@H+](C)[C@@H](C)c2cccc([N+](=O)[O-])c2)c(C(=O)OC)c1C ZINC000015549130 568797980 /nfs/dbraw/zinc/79/79/80/568797980.db2.gz YIZWUJRAGIRCCQ-LBPRGKRZSA-N 1 2 449.485 3.169 50 5 IGBALO C[N@@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2cccnc2)[C@@]12C(=O)Nc1ccccc12 ZINC000015971254 568860984 /nfs/dbraw/zinc/86/09/84/568860984.db2.gz MCWBHPUGSASSAT-ZHRMCQFGSA-N 1 2 428.448 3.366 50 5 IGBALO C[N@H+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2cccnc2)[C@@]12C(=O)Nc1ccccc12 ZINC000015971254 568860985 /nfs/dbraw/zinc/86/09/85/568860985.db2.gz MCWBHPUGSASSAT-ZHRMCQFGSA-N 1 2 428.448 3.366 50 5 IGBALO Cc1ccc2[nH+]c(CNc3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])cn2c1 ZINC000253415391 569266307 /nfs/dbraw/zinc/26/63/07/569266307.db2.gz XIDVVPYKGSDFQG-UHFFFAOYSA-N 1 2 429.502 3.338 50 5 IGBALO CCOc1ccc(NC(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1 ZINC000057477877 569435779 /nfs/dbraw/zinc/43/57/79/569435779.db2.gz SLDVTSQVGVDDNZ-UHFFFAOYSA-N 1 2 435.484 3.302 50 5 IGBALO Cc1ccc([C@H](Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])C2CC2)cc1 ZINC000035306360 525971713 /nfs/dbraw/zinc/97/17/13/525971713.db2.gz NJQVJOBMOJSXLV-QFIPXVFZSA-N 1 2 444.557 3.403 50 5 IGBALO C[N@@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1ccccc12 ZINC000013624262 556703721 /nfs/dbraw/zinc/70/37/21/556703721.db2.gz KLVCZFCNRQZKKU-MEKIYTOJSA-N 1 2 428.448 3.366 50 5 IGBALO C[N@H+]1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1ccccc12 ZINC000013624262 556703723 /nfs/dbraw/zinc/70/37/23/556703723.db2.gz KLVCZFCNRQZKKU-MEKIYTOJSA-N 1 2 428.448 3.366 50 5 IGBALO CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(-n4cc[nH+]c4)c([N+](=O)[O-])c3)sc2c1 ZINC000009730459 569564432 /nfs/dbraw/zinc/56/44/32/569564432.db2.gz WSVMMDXQAPAWFD-UHFFFAOYSA-N 1 2 443.466 3.046 50 5 IGBALO COc1cc([N+](=O)[O-])cc2cc(C(=O)N[C@H](C)c3ccc(-n4cc[nH+]c4)cc3)c(=O)oc21 ZINC000012401884 522972266 /nfs/dbraw/zinc/97/22/66/522972266.db2.gz BHGXJWFUAKETPO-CYBMUJFWSA-N 1 2 434.408 3.387 50 5 IGBALO C[C@H]1CCc2c(sc3nc4c5ccccc5c(NCC[NH+]5CCOCC5)nn4c(=O)c32)C1 ZINC000021548822 524437724 /nfs/dbraw/zinc/43/77/24/524437724.db2.gz CHPARBDWAZNSEQ-HNNXBMFYSA-N 1 2 449.580 3.326 50 5 IGBALO O=C(NC[C@@H](c1ccco1)[N@@H+]1CCc2ccccc2C1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000022907503 526494328 /nfs/dbraw/zinc/49/43/28/526494328.db2.gz IPLQAWGIZITOCD-FQEVSTJZSA-N 1 2 434.452 3.042 50 5 IGBALO O=C(NC[C@@H](c1ccco1)[N@H+]1CCc2ccccc2C1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000022907503 526494337 /nfs/dbraw/zinc/49/43/37/526494337.db2.gz IPLQAWGIZITOCD-FQEVSTJZSA-N 1 2 434.452 3.042 50 5 IGBALO O=C(NC[C@H](c1ccco1)[N@@H+]1CCc2ccccc2C1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000022907500 526581189 /nfs/dbraw/zinc/58/11/89/526581189.db2.gz IPLQAWGIZITOCD-HXUWFJFHSA-N 1 2 434.452 3.042 50 5 IGBALO O=C(NC[C@H](c1ccco1)[N@H+]1CCc2ccccc2C1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000022907500 526581191 /nfs/dbraw/zinc/58/11/91/526581191.db2.gz IPLQAWGIZITOCD-HXUWFJFHSA-N 1 2 434.452 3.042 50 5 IGBALO COc1ccccc1N1C(=O)C2=C(c3ccc([N+](=O)[O-])cc3)[NH2+]N(c3ccccc3)[C@@H]2C1=O ZINC000100943214 557203088 /nfs/dbraw/zinc/20/30/88/557203088.db2.gz DLMALLWDACOCFI-UNMCSNQZSA-N 1 2 442.431 3.386 50 5 IGBALO O=C(COc1coc(C[N@@H+]2CCc3ccccc3C2)cc1=O)Nc1cccc([N+](=O)[O-])c1 ZINC000015391725 563017817 /nfs/dbraw/zinc/01/78/17/563017817.db2.gz WWXTXTRMWKLIMR-UHFFFAOYSA-N 1 2 435.436 3.124 50 5 IGBALO O=C(COc1coc(C[N@H+]2CCc3ccccc3C2)cc1=O)Nc1cccc([N+](=O)[O-])c1 ZINC000015391725 563017819 /nfs/dbraw/zinc/01/78/19/563017819.db2.gz WWXTXTRMWKLIMR-UHFFFAOYSA-N 1 2 435.436 3.124 50 5 IGBALO COc1ccc(OCC[NH+]2CCN(C(=O)[C@H](C)Sc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000025169289 568646746 /nfs/dbraw/zinc/64/67/46/568646746.db2.gz GIDOGLBFTZVNQE-KRWDZBQOSA-N 1 2 445.541 3.307 50 5 IGBALO CC(C)CCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036254601 568984764 /nfs/dbraw/zinc/98/47/64/568984764.db2.gz JAOPJANAKHHFGP-OAQYLSRUSA-N 1 2 430.549 3.074 50 5 IGBALO O=C(NC[C@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000056896238 569427366 /nfs/dbraw/zinc/42/73/66/569427366.db2.gz ADDYDJRJOABJTP-HSZRJFAPSA-N 1 2 449.486 3.422 50 5 IGBALO C[C@@H](Cn1cc[nH+]c1)NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000040088281 524957179 /nfs/dbraw/zinc/95/71/79/524957179.db2.gz DOAFOZYXIAJULB-ZDUSSCGKSA-N 1 2 425.411 3.231 50 5 IGBALO C[C@@H](Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000012553948 525710544 /nfs/dbraw/zinc/71/05/44/525710544.db2.gz VWIGUHQRKQRSDX-CQSZACIVSA-N 1 2 438.937 3.357 50 5 IGBALO C[NH+](C)CCNc1cc(C(=O)c2cc(Cl)ccc2O)cn2c(=O)c3ccccc3nc12 ZINC000023865063 557121249 /nfs/dbraw/zinc/12/12/49/557121249.db2.gz BGURYYYMYJGXSW-UHFFFAOYSA-N 1 2 436.899 3.411 50 5 IGBALO Cc1ccccc1[C@H](C)NC(=O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c3cnccc32)CC1 ZINC000057524780 557137630 /nfs/dbraw/zinc/13/76/30/557137630.db2.gz XBDLFYJUPNIOEF-SFHVURJKSA-N 1 2 433.512 3.451 50 5 IGBALO COc1cc(N2C(=O)[C@H]3[C@H](C(C)=O)[N@H+]4C=Cc5ccccc5[C@@H]4[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000247898286 557398291 /nfs/dbraw/zinc/39/82/91/557398291.db2.gz DPMUTYNODWNDAB-CLAROIROSA-N 1 2 447.447 3.016 50 5 IGBALO COc1cc(N2C(=O)[C@H]3[C@H](C(C)=O)[N@@H+]4C=Cc5ccccc5[C@@H]4[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000247898286 557398295 /nfs/dbraw/zinc/39/82/95/557398295.db2.gz DPMUTYNODWNDAB-CLAROIROSA-N 1 2 447.447 3.016 50 5 IGBALO Cc1ccc(CNC(=O)C[NH+]2CCN(c3ccc([N+](=O)[O-])c4cnccc43)CC2)cc1F ZINC000057568462 569439838 /nfs/dbraw/zinc/43/98/38/569439838.db2.gz LCKWOADTLCYFOB-UHFFFAOYSA-N 1 2 437.475 3.029 50 5 IGBALO