smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1C[C@H](N2CNC(SCc3ccc([N+](=O)[O-])cc3)=[NH+]C2)CC(C)(C)C1 ZINC000004365423 204041790 /nfs/dbraw/zinc/04/17/90/204041790.db2.gz HPIRSHRPVUJCMB-YOEHRIQHSA-N 1 2 376.526 4.219 50 5 GIBALO O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@H]([NH2+]Cc1ccco1)c1ccccc1 ZINC000006839412 204213833 /nfs/dbraw/zinc/21/38/33/204213833.db2.gz UHWAICVZUXLQOL-GOSISDBHSA-N 1 2 385.807 4.311 50 5 GIBALO Cc1cc(N[C@H](C)c2ccc3c(c2)CCO3)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000060863019 205181185 /nfs/dbraw/zinc/18/11/85/205181185.db2.gz HSBRGPYZZGWIEV-CQSZACIVSA-N 1 2 376.416 4.468 50 5 GIBALO C[N@H+](Cc1ccc(Cl)cc1Cl)Cc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000015300198 570890101 /nfs/dbraw/zinc/89/01/01/570890101.db2.gz ZLQRUOFANJGBAB-UHFFFAOYSA-N 1 2 383.231 4.400 50 5 GIBALO C[N@@H+](Cc1ccc(Cl)cc1Cl)Cc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000015300198 570890103 /nfs/dbraw/zinc/89/01/03/570890103.db2.gz ZLQRUOFANJGBAB-UHFFFAOYSA-N 1 2 383.231 4.400 50 5 GIBALO NC(=O)c1ccc(CSc2nc3ccccc3c3[nH+]c4ccccc4n32)cc1 ZINC000016811795 570933921 /nfs/dbraw/zinc/93/39/21/570933921.db2.gz JWKSRONVSPCSFJ-UHFFFAOYSA-N 1 2 384.464 4.427 50 5 GIBALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)NCc1ccccc1 ZINC000006517075 204182564 /nfs/dbraw/zinc/18/25/64/204182564.db2.gz ZDXTVHYEBZEVPI-UHFFFAOYSA-N 1 2 398.491 4.444 50 5 GIBALO O=C(Nc1cccc([N+](=O)[O-])c1)Nc1cc(C(F)(F)F)ccc1-n1cc[nH+]c1 ZINC000009090803 204299051 /nfs/dbraw/zinc/29/90/51/204299051.db2.gz GKORSEAFCMPELE-UHFFFAOYSA-N 1 2 391.309 4.443 50 5 GIBALO CC[N@@H+](Cc1ccc(Cl)s1)Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000048343103 570239872 /nfs/dbraw/zinc/23/98/72/570239872.db2.gz VYRIGUUWEFEGPV-UHFFFAOYSA-N 1 2 377.857 4.048 50 5 GIBALO CC[N@H+](Cc1ccc(Cl)s1)Cn1cnc(-c2cccc([N+](=O)[O-])c2)n1 ZINC000048343103 570239874 /nfs/dbraw/zinc/23/98/74/570239874.db2.gz VYRIGUUWEFEGPV-UHFFFAOYSA-N 1 2 377.857 4.048 50 5 GIBALO Cc1ccc([N+](=O)[O-])c(NC(=O)C[N@@H+](C)[C@@H](C)c2ccc(F)c(F)c2)c1C ZINC000012886435 570284705 /nfs/dbraw/zinc/28/47/05/570284705.db2.gz OBTBQYGXRXIPPD-ZDUSSCGKSA-N 1 2 377.391 4.121 50 5 GIBALO Cc1ccc([N+](=O)[O-])c(NC(=O)C[N@H+](C)[C@@H](C)c2ccc(F)c(F)c2)c1C ZINC000012886435 570284710 /nfs/dbraw/zinc/28/47/10/570284710.db2.gz OBTBQYGXRXIPPD-ZDUSSCGKSA-N 1 2 377.391 4.121 50 5 GIBALO C[N@H+](Cc1cc([N+](=O)[O-])ccc1Cl)Cc1cc(Cl)cc2c1OCOC2 ZINC000012902415 570287823 /nfs/dbraw/zinc/28/78/23/570287823.db2.gz TYHQKNNZLVMNQF-UHFFFAOYSA-N 1 2 383.231 4.400 50 5 GIBALO C[N@@H+](Cc1cc([N+](=O)[O-])ccc1Cl)Cc1cc(Cl)cc2c1OCOC2 ZINC000012902415 570287827 /nfs/dbraw/zinc/28/78/27/570287827.db2.gz TYHQKNNZLVMNQF-UHFFFAOYSA-N 1 2 383.231 4.400 50 5 GIBALO O=[N+]([O-])c1cccc(CSc2[nH+]cnc3c2cnn3-c2ccc(F)cc2)c1 ZINC000004341596 570676724 /nfs/dbraw/zinc/67/67/24/570676724.db2.gz HZMRRBJGTOEDQD-UHFFFAOYSA-N 1 2 381.392 4.155 50 5 GIBALO C[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)[N@@H+]1CCC[C@@H]1c1cccs1 ZINC000025424017 570751259 /nfs/dbraw/zinc/75/12/59/570751259.db2.gz ADMMBRJCOLZJRW-IAQYHMDHSA-N 1 2 379.869 4.474 50 5 GIBALO C[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)[N@H+]1CCC[C@@H]1c1cccs1 ZINC000025424017 570751263 /nfs/dbraw/zinc/75/12/63/570751263.db2.gz ADMMBRJCOLZJRW-IAQYHMDHSA-N 1 2 379.869 4.474 50 5 GIBALO Cc1ccc(C(=O)C2CC[NH+](Cn3ncc4ccc([N+](=O)[O-])cc43)CC2)c(C)c1 ZINC000025487818 570754424 /nfs/dbraw/zinc/75/44/24/570754424.db2.gz MZWNSFGAYGYQHC-UHFFFAOYSA-N 1 2 392.459 4.114 50 5 GIBALO O=[N+]([O-])c1ccc(C[N@@H+]2C[C@H](O)C[C@H]2c2cccc(C(F)(F)F)c2)cc1F ZINC000170607502 570864841 /nfs/dbraw/zinc/86/48/41/570864841.db2.gz DOCLTZDTDHGEKL-PBHICJAKSA-N 1 2 384.329 4.061 50 5 GIBALO O=[N+]([O-])c1ccc(C[N@H+]2C[C@H](O)C[C@H]2c2cccc(C(F)(F)F)c2)cc1F ZINC000170607502 570864844 /nfs/dbraw/zinc/86/48/44/570864844.db2.gz DOCLTZDTDHGEKL-PBHICJAKSA-N 1 2 384.329 4.061 50 5 GIBALO O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cc(C(F)(F)F)ccc1-n1cc[nH+]c1 ZINC000005072558 204110052 /nfs/dbraw/zinc/11/00/52/204110052.db2.gz AWSHLFVDSUXFAJ-UHFFFAOYSA-N 1 2 391.309 4.443 50 5 GIBALO O=[N+]([O-])c1ccc(C[N@@H+]2CCCn3cccc3[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000036347795 205013331 /nfs/dbraw/zinc/01/33/31/205013331.db2.gz SCJUYTUFYIAEBC-OAQYLSRUSA-N 1 2 392.415 4.300 50 5 GIBALO O=[N+]([O-])c1ccc(C[N@H+]2CCCn3cccc3[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000036347795 205013333 /nfs/dbraw/zinc/01/33/33/205013333.db2.gz SCJUYTUFYIAEBC-OAQYLSRUSA-N 1 2 392.415 4.300 50 5 GIBALO Cc1cc(NC[C@H](O)c2ccc(Cl)cc2)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000059385204 205178209 /nfs/dbraw/zinc/17/82/09/205178209.db2.gz LUTGVQXJNQWTLN-KRWDZBQOSA-N 1 2 384.823 4.159 50 5 GIBALO Cc1ccc(NC(=O)C[N@@H+]2CCC[C@@H]2c2nc3ccccc3s2)cc1[N+](=O)[O-] ZINC000015545169 221337880 /nfs/dbraw/zinc/33/78/80/221337880.db2.gz QYCUIJPXFSBABK-MRXNPFEDSA-N 1 2 396.472 4.289 50 5 GIBALO Cc1ccc(NC(=O)C[N@H+]2CCC[C@@H]2c2nc3ccccc3s2)cc1[N+](=O)[O-] ZINC000015545169 221337882 /nfs/dbraw/zinc/33/78/82/221337882.db2.gz QYCUIJPXFSBABK-MRXNPFEDSA-N 1 2 396.472 4.289 50 5 GIBALO Cc1c(NC(=O)C[N@@H+](C)[C@H](C)c2nc3ccccc3s2)cccc1[N+](=O)[O-] ZINC000012866315 570269500 /nfs/dbraw/zinc/26/95/00/570269500.db2.gz HRMYZGSVSMICEL-CYBMUJFWSA-N 1 2 384.461 4.144 50 5 GIBALO Cc1c(NC(=O)C[N@H+](C)[C@H](C)c2nc3ccccc3s2)cccc1[N+](=O)[O-] ZINC000012866315 570269501 /nfs/dbraw/zinc/26/95/01/570269501.db2.gz HRMYZGSVSMICEL-CYBMUJFWSA-N 1 2 384.461 4.144 50 5 GIBALO O=[N+]([O-])c1ccc(C[N@@H+]2C[C@@H](O)C[C@H]2c2cccc(C(F)(F)F)c2)cc1F ZINC000170607500 570864586 /nfs/dbraw/zinc/86/45/86/570864586.db2.gz DOCLTZDTDHGEKL-YOEHRIQHSA-N 1 2 384.329 4.061 50 5 GIBALO O=[N+]([O-])c1ccc(C[N@H+]2C[C@@H](O)C[C@H]2c2cccc(C(F)(F)F)c2)cc1F ZINC000170607500 570864590 /nfs/dbraw/zinc/86/45/90/570864590.db2.gz DOCLTZDTDHGEKL-YOEHRIQHSA-N 1 2 384.329 4.061 50 5 GIBALO O=[N+]([O-])c1ccc(C[N@@H+]2C[C@@H](O)C[C@@H]2c2cccc(C(F)(F)F)c2)cc1F ZINC000170607501 570864598 /nfs/dbraw/zinc/86/45/98/570864598.db2.gz DOCLTZDTDHGEKL-WMLDXEAASA-N 1 2 384.329 4.061 50 5 GIBALO O=[N+]([O-])c1ccc(C[N@H+]2C[C@@H](O)C[C@@H]2c2cccc(C(F)(F)F)c2)cc1F ZINC000170607501 570864601 /nfs/dbraw/zinc/86/46/01/570864601.db2.gz DOCLTZDTDHGEKL-WMLDXEAASA-N 1 2 384.329 4.061 50 5 GIBALO COc1ccc2[nH+]c3c(c(NC(=O)c4cccc([N+](=O)[O-])c4)c2c1)CCCC3 ZINC000005930550 204156990 /nfs/dbraw/zinc/15/69/90/204156990.db2.gz ULHNQGJIYSLVNX-UHFFFAOYSA-N 1 2 377.400 4.283 50 5 GIBALO C[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)N[C@@H](C)c1ccc(-n2cc[nH+]c2)cc1 ZINC000040068787 205048209 /nfs/dbraw/zinc/04/82/09/205048209.db2.gz KOKCALJKFGKUDK-JKSUJKDBSA-N 1 2 393.447 4.244 50 5 GIBALO C[C@@H](NC(=O)N(C)[C@H](C)c1cccc([N+](=O)[O-])c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000040068788 205048291 /nfs/dbraw/zinc/04/82/91/205048291.db2.gz KOKCALJKFGKUDK-HZPDHXFCSA-N 1 2 393.447 4.244 50 5 GIBALO Cc1cc(NC[C@@H](O)c2ccc(Cl)cc2)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000059385205 205178238 /nfs/dbraw/zinc/17/82/38/205178238.db2.gz LUTGVQXJNQWTLN-QGZVFWFLSA-N 1 2 384.823 4.159 50 5 GIBALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1ccccc1)Nc1cccc([N+](=O)[O-])c1 ZINC000012928091 570297965 /nfs/dbraw/zinc/29/79/65/570297965.db2.gz MEBNVCIQKCLUEZ-NRFANRHFSA-N 1 2 393.468 4.243 50 5 GIBALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1ccccc1)Nc1cccc([N+](=O)[O-])c1 ZINC000012928091 570297967 /nfs/dbraw/zinc/29/79/67/570297967.db2.gz MEBNVCIQKCLUEZ-NRFANRHFSA-N 1 2 393.468 4.243 50 5 GIBALO O=[N+]([O-])c1ccccc1N1CC[NH+](CCOc2ccc(Cl)cc2Cl)CC1 ZINC000021324323 818675207 /nfs/dbraw/zinc/67/52/07/818675207.db2.gz QPUIJZIBTBONEM-UHFFFAOYSA-N 1 2 396.274 4.103 50 5 GIBALO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3ncc(-c4ccc(Cl)cc4)o3)CC2)cc1 ZINC000012562408 204422929 /nfs/dbraw/zinc/42/29/29/204422929.db2.gz HSNJEURQNYZDCW-UHFFFAOYSA-N 1 2 398.850 4.225 50 5 GIBALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1ccccc1)Nc1cccc([N+](=O)[O-])c1 ZINC000012928095 570298000 /nfs/dbraw/zinc/29/80/00/570298000.db2.gz MEBNVCIQKCLUEZ-OAQYLSRUSA-N 1 2 393.468 4.243 50 5 GIBALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1ccccc1)Nc1cccc([N+](=O)[O-])c1 ZINC000012928095 570298003 /nfs/dbraw/zinc/29/80/03/570298003.db2.gz MEBNVCIQKCLUEZ-OAQYLSRUSA-N 1 2 393.468 4.243 50 5 GIBALO O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@H]([NH2+]Cc1cccnc1)c1ccccc1 ZINC000005939595 204158295 /nfs/dbraw/zinc/15/82/95/204158295.db2.gz IZQBURMWPFFPQA-LJQANCHMSA-N 1 2 396.834 4.113 50 5 GIBALO Cc1c(Cl)c(C[NH+]2CCN(c3ccccc3[N+](=O)[O-])CC2)nc2ccccc12 ZINC000020685028 136202886 /nfs/dbraw/zinc/20/28/86/136202886.db2.gz WJVDGGCUNKLBSU-UHFFFAOYSA-N 1 2 396.878 4.427 50 5 GIBALO Cc1ccc([C@H](C[NH+]2CCOCC2)Nc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000015143088 570773988 /nfs/dbraw/zinc/77/39/88/570773988.db2.gz VVSDEEKOENBZQB-IBGZPJMESA-N 1 2 375.856 4.042 50 5 GIBALO O=[N+]([O-])c1ccc(C[N@@H+]2C[C@H](O)C[C@@H]2c2cccc(C(F)(F)F)c2)cc1F ZINC000170607503 570864685 /nfs/dbraw/zinc/86/46/85/570864685.db2.gz DOCLTZDTDHGEKL-RHSMWYFYSA-N 1 2 384.329 4.061 50 5 GIBALO O=[N+]([O-])c1ccc(C[N@H+]2C[C@H](O)C[C@@H]2c2cccc(C(F)(F)F)c2)cc1F ZINC000170607503 570864687 /nfs/dbraw/zinc/86/46/87/570864687.db2.gz DOCLTZDTDHGEKL-RHSMWYFYSA-N 1 2 384.329 4.061 50 5 GIBALO CC(C)[C@@H](C)NC(=O)CSc1nc2ccccc2c2[nH+]c3ccccc3n21 ZINC000004246519 204034271 /nfs/dbraw/zinc/03/42/71/204034271.db2.gz WKHFKRKBUSJSDR-CQSZACIVSA-N 1 2 378.501 4.289 50 5 GIBALO O=[N+]([O-])c1ccccc1-c1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)o1 ZINC000004986786 204100307 /nfs/dbraw/zinc/10/03/07/204100307.db2.gz MBXDBRHPYUIHHJ-UHFFFAOYSA-N 1 2 377.444 4.173 50 5 GIBALO CCOC(=O)c1c[nH+]c2c(C)c(C)ccc2c1Nc1cc([N+](=O)[O-])ccc1O ZINC000001916086 570448424 /nfs/dbraw/zinc/44/84/24/570448424.db2.gz VNGBEDDAGHQMBD-UHFFFAOYSA-N 1 2 381.388 4.386 50 5 GIBALO Cc1c2ccccc2nc2c(F)c(NCCC[NH+]3CCOCC3)c(F)c(F)c12 ZINC000020059289 818612649 /nfs/dbraw/zinc/61/26/49/818612649.db2.gz HGVWGASRHQZANF-UHFFFAOYSA-N 1 2 389.421 4.248 50 5 GIBALO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3cc4ccccc4nc3Cl)CC2)cc1 ZINC000069580182 136165187 /nfs/dbraw/zinc/16/51/87/136165187.db2.gz JRAOAMIYFHPANE-UHFFFAOYSA-N 1 2 382.851 4.119 50 5 GIBALO Cc1ccc(-c2nc(C[NH+]3CCN(c4ccccc4[N+](=O)[O-])CC3)co2)c(C)c1 ZINC000024831413 570310241 /nfs/dbraw/zinc/31/02/41/570310241.db2.gz KEPDYDLCKLSNOY-UHFFFAOYSA-N 1 2 392.459 4.189 50 5 GIBALO O=[N+]([O-])c1cccc(-c2noc(C[N@H+](Cc3ccc(Cl)cc3)C3CC3)n2)c1 ZINC000059388051 823494696 /nfs/dbraw/zinc/49/46/96/823494696.db2.gz PACNUDUIAADPNN-UHFFFAOYSA-N 1 2 384.823 4.463 50 5 GIBALO O=[N+]([O-])c1cccc(-c2noc(C[N@@H+](Cc3ccc(Cl)cc3)C3CC3)n2)c1 ZINC000059388051 823494699 /nfs/dbraw/zinc/49/46/99/823494699.db2.gz PACNUDUIAADPNN-UHFFFAOYSA-N 1 2 384.823 4.463 50 5 GIBALO O=C(Nc1cc(C(F)(F)F)ccc1-n1cc[nH+]c1)c1ccc([N+](=O)[O-])cc1 ZINC000009090810 206307086 /nfs/dbraw/zinc/30/70/86/206307086.db2.gz VTHNNNFIDKIDLC-UHFFFAOYSA-N 1 2 376.294 4.052 50 5 GIBALO COc1cccc([C@@H](Nc2ccc([N+](=O)[O-])c3cccnc23)c2[nH+]ccn2C)c1 ZINC000024059923 207286942 /nfs/dbraw/zinc/28/69/42/207286942.db2.gz PBANGGMWTSNSFV-LJQANCHMSA-N 1 2 389.415 4.087 50 5 GIBALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)NC1CCCC1 ZINC000003507004 208515176 /nfs/dbraw/zinc/51/51/76/208515176.db2.gz OLUGQWSFKGRLTA-UHFFFAOYSA-N 1 2 376.485 4.187 50 5 GIBALO CCCCNc1[nH+]c2ccccc2n1CC(=O)Nc1ccc(C)cc1[N+](=O)[O-] ZINC000005268083 570536690 /nfs/dbraw/zinc/53/66/90/570536690.db2.gz SIZOZHKCUYQURR-UHFFFAOYSA-N 1 2 381.436 4.104 50 5 GIBALO O=C(Nc1nc2ccccc2c2[nH+]c3ccccc3n21)c1ccc([N+](=O)[O-])cc1 ZINC000005692317 570813317 /nfs/dbraw/zinc/81/33/17/570813317.db2.gz NFWLUWVYNVCOIV-UHFFFAOYSA-N 1 2 383.367 4.196 50 5 GIBALO O=c1cc(C[NH+]2CCN(Cc3ccccc3)CC2)c2c(ccc3ccccc32)o1 ZINC000020412448 207191226 /nfs/dbraw/zinc/19/12/26/207191226.db2.gz MNBLMRMWUMIHFZ-UHFFFAOYSA-N 1 2 384.479 4.264 50 5 GIBALO Cc1ccc([C@@H](C[NH+]2CCOCC2)Nc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000015143087 570774026 /nfs/dbraw/zinc/77/40/26/570774026.db2.gz VVSDEEKOENBZQB-LJQANCHMSA-N 1 2 375.856 4.042 50 5 GIBALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1ccccc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000012748475 570993740 /nfs/dbraw/zinc/99/37/40/570993740.db2.gz HDECONQUGJXOJC-NRFANRHFSA-N 1 2 393.468 4.243 50 5 GIBALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1ccccc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000012748475 570993741 /nfs/dbraw/zinc/99/37/41/570993741.db2.gz HDECONQUGJXOJC-NRFANRHFSA-N 1 2 393.468 4.243 50 5 GIBALO O=C(c1cc(F)ccc1F)C1CC[NH+](Cc2cc(F)ccc2[N+](=O)[O-])CC1 ZINC000047797007 570215404 /nfs/dbraw/zinc/21/54/04/570215404.db2.gz LNAIQAFUEYNOTA-UHFFFAOYSA-N 1 2 378.350 4.107 50 5 GIBALO COc1ccccc1[C@H](Nc1ccc([N+](=O)[O-])c2cnccc12)c1[nH+]ccn1C ZINC000053599783 570326243 /nfs/dbraw/zinc/32/62/43/570326243.db2.gz UESJFLVLNXHEGE-FQEVSTJZSA-N 1 2 389.415 4.087 50 5 GIBALO CN(C(=O)Nc1cccc([N+](=O)[O-])c1)[C@@H](c1[nH+]ccn1C)c1ccc(Cl)cc1 ZINC000012550271 570853654 /nfs/dbraw/zinc/85/36/54/570853654.db2.gz SQNKOMWWCHNZJC-QGZVFWFLSA-N 1 2 399.838 4.235 50 5 GIBALO O=[N+]([O-])c1cccc([C@@H]2c3cccn3CCC[N@H+]2Cc2ccccc2[N+](=O)[O-])c1 ZINC000036347295 570629215 /nfs/dbraw/zinc/62/92/15/570629215.db2.gz BFSLTJUMCHMUSV-OAQYLSRUSA-N 1 2 392.415 4.300 50 5 GIBALO O=[N+]([O-])c1cccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2ccccc2[N+](=O)[O-])c1 ZINC000036347295 570629217 /nfs/dbraw/zinc/62/92/17/570629217.db2.gz BFSLTJUMCHMUSV-OAQYLSRUSA-N 1 2 392.415 4.300 50 5 GIBALO Cc1ccc(NC(=O)C[N@@H+]2CCC[C@H]2c2nc3ccccc3s2)cc1[N+](=O)[O-] ZINC000015545172 207052955 /nfs/dbraw/zinc/05/29/55/207052955.db2.gz QYCUIJPXFSBABK-INIZCTEOSA-N 1 2 396.472 4.289 50 5 GIBALO Cc1ccc(NC(=O)C[N@H+]2CCC[C@H]2c2nc3ccccc3s2)cc1[N+](=O)[O-] ZINC000015545172 207052959 /nfs/dbraw/zinc/05/29/59/207052959.db2.gz QYCUIJPXFSBABK-INIZCTEOSA-N 1 2 396.472 4.289 50 5 GIBALO C[C@H]1CCC[N@H+](Cc2csc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])n2)C1 ZINC000024887736 207298004 /nfs/dbraw/zinc/29/80/04/207298004.db2.gz MYWSFYUYIQTWIY-NSHDSACASA-N 1 2 394.884 4.189 50 5 GIBALO C[C@H]1CCC[N@@H+](Cc2csc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])n2)C1 ZINC000024887736 207298007 /nfs/dbraw/zinc/29/80/07/207298007.db2.gz MYWSFYUYIQTWIY-NSHDSACASA-N 1 2 394.884 4.189 50 5 GIBALO C[N@H+](Cc1ccc(C(=O)N2CCCC2)cc1)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000083862074 208085059 /nfs/dbraw/zinc/08/50/59/208085059.db2.gz KDYGKBGHORPQQU-UHFFFAOYSA-N 1 2 387.867 4.116 50 5 GIBALO C[N@@H+](Cc1ccc(C(=O)N2CCCC2)cc1)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000083862074 208085063 /nfs/dbraw/zinc/08/50/63/208085063.db2.gz KDYGKBGHORPQQU-UHFFFAOYSA-N 1 2 387.867 4.116 50 5 GIBALO C[C@H](c1ccc(F)c(F)c1)[N@H+](C)CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000012928850 570298816 /nfs/dbraw/zinc/29/88/16/570298816.db2.gz NLIKUECXZSHHAT-SNVBAGLBSA-N 1 2 383.782 4.158 50 5 GIBALO C[C@H](c1ccc(F)c(F)c1)[N@@H+](C)CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000012928850 570298821 /nfs/dbraw/zinc/29/88/21/570298821.db2.gz NLIKUECXZSHHAT-SNVBAGLBSA-N 1 2 383.782 4.158 50 5 GIBALO Cc1cc(N2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])cc1F ZINC000063121406 136156366 /nfs/dbraw/zinc/15/63/66/136156366.db2.gz SQKZRSPSSYDFKK-UHFFFAOYSA-N 1 2 397.372 4.383 50 5 GIBALO O=[N+]([O-])c1cccc(-c2ccc(C[NH+]3CCN(Cc4ccccc4)CC3)o2)c1 ZINC000004986826 570389372 /nfs/dbraw/zinc/38/93/72/570389372.db2.gz ZYZREHLXVQOLSN-UHFFFAOYSA-N 1 2 377.444 4.173 50 5 GIBALO C[C@@H]1C[C@@H](N2CNC(SCc3ccc([N+](=O)[O-])cc3)=[NH+]C2)CC(C)(C)C1 ZINC000004365429 570706769 /nfs/dbraw/zinc/70/67/69/570706769.db2.gz HPIRSHRPVUJCMB-RHSMWYFYSA-N 1 2 376.526 4.219 50 5 GIBALO C[C@@H](Sc1[nH+]cc2ccccn21)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000026371929 207313118 /nfs/dbraw/zinc/31/31/18/207313118.db2.gz ZCBNUFZAUSSFJR-SNVBAGLBSA-N 1 2 376.825 4.015 50 5 GIBALO C[C@H](Sc1[nH+]cc2ccccn21)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000026371931 207313147 /nfs/dbraw/zinc/31/31/47/207313147.db2.gz ZCBNUFZAUSSFJR-JTQLQIEISA-N 1 2 376.825 4.015 50 5 GIBALO C[C@@H](c1nc2ccccc2s1)[NH+]1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000084667961 208096221 /nfs/dbraw/zinc/09/62/21/208096221.db2.gz ICLDWXFZHWYPDO-HNNXBMFYSA-N 1 2 382.489 4.083 50 5 GIBALO C[C@@H](c1nc2ccccc2s1)N1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000084667961 208096226 /nfs/dbraw/zinc/09/62/26/208096226.db2.gz ICLDWXFZHWYPDO-HNNXBMFYSA-N 1 2 382.489 4.083 50 5 GIBALO O=[N+]([O-])c1ccc(CSc2[nH+]cnc3c2cnn3Cc2ccccc2)cc1 ZINC000005478021 570608090 /nfs/dbraw/zinc/60/80/90/570608090.db2.gz SQLPNFYPEOLVDY-UHFFFAOYSA-N 1 2 377.429 4.075 50 5 GIBALO O=[N+]([O-])c1cccc(C[N@@H+]2CCCn3cccc3[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000036347284 570629221 /nfs/dbraw/zinc/62/92/21/570629221.db2.gz BPIJBPGMBYMFPU-NRFANRHFSA-N 1 2 392.415 4.300 50 5 GIBALO O=[N+]([O-])c1cccc(C[N@H+]2CCCn3cccc3[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000036347284 570629222 /nfs/dbraw/zinc/62/92/22/570629222.db2.gz BPIJBPGMBYMFPU-NRFANRHFSA-N 1 2 392.415 4.300 50 5 GIBALO C[C@@H]1C[C@H](N2CNC(SCc3ccc([N+](=O)[O-])cc3)=[NH+]C2)CC(C)(C)C1 ZINC000004365420 570706632 /nfs/dbraw/zinc/70/66/32/570706632.db2.gz HPIRSHRPVUJCMB-PBHICJAKSA-N 1 2 376.526 4.219 50 5 GIBALO O=C(COc1ccc(Oc2cc[nH+]cc2)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000084414867 571017025 /nfs/dbraw/zinc/01/70/25/571017025.db2.gz VJZOFQBUQIZUEN-UHFFFAOYSA-N 1 2 399.790 4.453 50 5 GIBALO O=C(O[C@H]1/C(=C/c2ccccc2F)[NH+]2CCC1CC2)c1ccc([N+](=O)[O-])cc1 ZINC000001406580 206379485 /nfs/dbraw/zinc/37/94/85/206379485.db2.gz DSQVOWOSMHYSOX-QRRJMBGHSA-N 1 2 382.391 4.026 50 5 GIBALO O=C(Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H]([NH2+]Cc1ccco1)c1ccccc1 ZINC000006839409 206684805 /nfs/dbraw/zinc/68/48/05/206684805.db2.gz UHWAICVZUXLQOL-SFHVURJKSA-N 1 2 385.807 4.311 50 5 GIBALO O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)[nH+]c1n2CCCCC1 ZINC000007725417 570342132 /nfs/dbraw/zinc/34/21/32/570342132.db2.gz JDSAJUIIOHMHQC-DHZHZOJOSA-N 1 2 376.416 4.323 50 5 GIBALO NC(=O)[C@@H](Sc1nc2ccccc2c2[nH+]c3ccccc3n21)c1ccccc1 ZINC000008744843 570539351 /nfs/dbraw/zinc/53/93/51/570539351.db2.gz WIIMCBDDJLVCKE-IBGZPJMESA-N 1 2 384.464 4.354 50 5 GIBALO O=[N+]([O-])c1ccc([C@@H]2c3cccn3CCC[N@H+]2Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000036347760 570630248 /nfs/dbraw/zinc/63/02/48/570630248.db2.gz DDEORTKNVKVSBV-OAQYLSRUSA-N 1 2 392.415 4.300 50 5 GIBALO O=[N+]([O-])c1ccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000036347760 570630250 /nfs/dbraw/zinc/63/02/50/570630250.db2.gz DDEORTKNVKVSBV-OAQYLSRUSA-N 1 2 392.415 4.300 50 5 GIBALO O=[N+]([O-])c1ccc(C[N@@H+]2CCCn3cccc3[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000036347796 570630222 /nfs/dbraw/zinc/63/02/22/570630222.db2.gz SCJUYTUFYIAEBC-NRFANRHFSA-N 1 2 392.415 4.300 50 5 GIBALO O=[N+]([O-])c1ccc(C[N@H+]2CCCn3cccc3[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000036347796 570630223 /nfs/dbraw/zinc/63/02/23/570630223.db2.gz SCJUYTUFYIAEBC-NRFANRHFSA-N 1 2 392.415 4.300 50 5 GIBALO Cc1cc(C(=O)Nc2ccc(C3=CSC4=[NH+]CCCN34)cc2)ccc1[N+](=O)[O-] ZINC000012905071 210026042 /nfs/dbraw/zinc/02/60/42/210026042.db2.gz AWPHIHUAHPSUDG-UHFFFAOYSA-N 1 2 394.456 4.262 50 5 GIBALO CN(C(=O)Nc1cccc([N+](=O)[O-])c1)[C@H](c1[nH+]ccn1C)c1ccc(Cl)cc1 ZINC000012550270 570853697 /nfs/dbraw/zinc/85/36/97/570853697.db2.gz SQNKOMWWCHNZJC-KRWDZBQOSA-N 1 2 399.838 4.235 50 5 GIBALO O=C(CCCn1cc[nH+]c1)Nc1cc([N+](=O)[O-])ccc1Sc1cccs1 ZINC000095430424 211239280 /nfs/dbraw/zinc/23/92/80/211239280.db2.gz JYTPAHLMPOWAPY-UHFFFAOYSA-N 1 2 388.474 4.423 50 5 GIBALO Cc1nc([N+](=O)[O-])cn1CCC(=O)Nc1ccc2[nH]c(C3CCCCC3)[nH+]c2c1 ZINC000078976517 211151385 /nfs/dbraw/zinc/15/13/85/211151385.db2.gz OQOAFGFVAHBDDY-UHFFFAOYSA-N 1 2 396.451 4.053 50 5 GIBALO O=[N+]([O-])c1cccc([C@H]2c3cccn3CCC[N@H+]2Cc2ccccc2[N+](=O)[O-])c1 ZINC000036347294 570629292 /nfs/dbraw/zinc/62/92/92/570629292.db2.gz BFSLTJUMCHMUSV-NRFANRHFSA-N 1 2 392.415 4.300 50 5 GIBALO O=[N+]([O-])c1cccc([C@H]2c3cccn3CCC[N@@H+]2Cc2ccccc2[N+](=O)[O-])c1 ZINC000036347294 570629293 /nfs/dbraw/zinc/62/92/93/570629293.db2.gz BFSLTJUMCHMUSV-NRFANRHFSA-N 1 2 392.415 4.300 50 5 GIBALO O=[N+]([O-])c1ccc([C@H]2c3cccn3CCC[N@H+]2Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000036347759 570630226 /nfs/dbraw/zinc/63/02/26/570630226.db2.gz DDEORTKNVKVSBV-NRFANRHFSA-N 1 2 392.415 4.300 50 5 GIBALO O=[N+]([O-])c1ccc([C@H]2c3cccn3CCC[N@@H+]2Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000036347759 570630227 /nfs/dbraw/zinc/63/02/27/570630227.db2.gz DDEORTKNVKVSBV-NRFANRHFSA-N 1 2 392.415 4.300 50 5 GIBALO C[C@H]1C[C@@H](N2CNC(SCc3ccc([N+](=O)[O-])cc3)=[NH+]C2)CC(C)(C)C1 ZINC000004365431 570706673 /nfs/dbraw/zinc/70/66/73/570706673.db2.gz HPIRSHRPVUJCMB-WMLDXEAASA-N 1 2 376.526 4.219 50 5 GIBALO O=[N+]([O-])c1cc(Cl)ccc1N1CC[NH+](Cc2ncc(-c3ccccc3)o2)CC1 ZINC000012594474 570884252 /nfs/dbraw/zinc/88/42/52/570884252.db2.gz IILCIWBDQFFKJX-UHFFFAOYSA-N 1 2 398.850 4.225 50 5 GIBALO C[C@@H]1CCC[N@H+](Cc2csc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])n2)C1 ZINC000024887726 570325011 /nfs/dbraw/zinc/32/50/11/570325011.db2.gz MYWSFYUYIQTWIY-LLVKDONJSA-N 1 2 394.884 4.189 50 5 GIBALO C[C@@H]1CCC[N@@H+](Cc2csc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])n2)C1 ZINC000024887726 570325014 /nfs/dbraw/zinc/32/50/14/570325014.db2.gz MYWSFYUYIQTWIY-LLVKDONJSA-N 1 2 394.884 4.189 50 5 GIBALO O=[N+]([O-])c1ccc(-c2ccc(C[NH+]3CCN(Cc4ccccc4)CC3)o2)cc1 ZINC000004986888 570389287 /nfs/dbraw/zinc/38/92/87/570389287.db2.gz GXOHZSWYTYOKPE-UHFFFAOYSA-N 1 2 377.444 4.173 50 5 GIBALO C[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)[N@@H+]1CCC[C@@H]1c1cccs1 ZINC000025424021 570751007 /nfs/dbraw/zinc/75/10/07/570751007.db2.gz ADMMBRJCOLZJRW-XHDPSFHLSA-N 1 2 379.869 4.474 50 5 GIBALO C[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)[N@H+]1CCC[C@@H]1c1cccs1 ZINC000025424021 570751009 /nfs/dbraw/zinc/75/10/09/570751009.db2.gz ADMMBRJCOLZJRW-XHDPSFHLSA-N 1 2 379.869 4.474 50 5 GIBALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1ccccc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000012748480 570993831 /nfs/dbraw/zinc/99/38/31/570993831.db2.gz HDECONQUGJXOJC-OAQYLSRUSA-N 1 2 393.468 4.243 50 5 GIBALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1ccccc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000012748480 570993836 /nfs/dbraw/zinc/99/38/36/570993836.db2.gz HDECONQUGJXOJC-OAQYLSRUSA-N 1 2 393.468 4.243 50 5 GIBALO Cc1c(CC(=O)Nc2ccccc2-c2[nH+]cc3n2CCCC3)cccc1[N+](=O)[O-] ZINC000240626813 570915781 /nfs/dbraw/zinc/91/57/81/570915781.db2.gz HJFPQUOKKYYFHJ-UHFFFAOYSA-N 1 2 390.443 4.284 50 5 GIBALO Cc1cc(N[C@@H](C)c2ccc3c(c2)CCO3)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000084114690 570999346 /nfs/dbraw/zinc/99/93/46/570999346.db2.gz HSBRGPYZZGWIEV-AWEZNQCLSA-N 1 2 376.416 4.468 50 5 GIBALO C[N@H+](Cc1ccc(Cl)c(Cl)c1)Cc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000012790481 210010101 /nfs/dbraw/zinc/01/01/01/210010101.db2.gz BIOLCVAXGNSOIT-UHFFFAOYSA-N 1 2 383.231 4.400 50 5 GIBALO C[N@@H+](Cc1ccc(Cl)c(Cl)c1)Cc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000012790481 210010103 /nfs/dbraw/zinc/01/01/03/210010103.db2.gz BIOLCVAXGNSOIT-UHFFFAOYSA-N 1 2 383.231 4.400 50 5 GIBALO O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Sc1[nH+]cc2ccccn21 ZINC000002161400 209348707 /nfs/dbraw/zinc/34/87/07/209348707.db2.gz HYEJPLWXZXPTRT-UHFFFAOYSA-N 1 2 384.295 4.321 50 5 GIBALO O=C(Nc1c2ccccc2[nH+]c2c1CCCC2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002179038 209348731 /nfs/dbraw/zinc/34/87/31/209348731.db2.gz FOGGHQWYEHQJPB-UHFFFAOYSA-N 1 2 392.371 4.182 50 5 GIBALO CCOC(=O)c1c[nH+]c2ccc(OCC)cc2c1Nc1cccc([N+](=O)[O-])c1 ZINC000000949033 209282285 /nfs/dbraw/zinc/28/22/85/209282285.db2.gz YUPBMHBOGCDTQR-UHFFFAOYSA-N 1 2 381.388 4.462 50 5 GIBALO COc1ccc(Nc2nc(Nc3ccc([NH+](C)C)cc3)nc(C)c2[N+](=O)[O-])cc1 ZINC000004854698 211551157 /nfs/dbraw/zinc/55/11/57/211551157.db2.gz HRGVWLAHAOZZHZ-UHFFFAOYSA-N 1 2 394.435 4.255 50 5 GIBALO C[C@@H](NC(=O)N(C)[C@@H](C)c1cccc([N+](=O)[O-])c1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000040068786 821130320 /nfs/dbraw/zinc/13/03/20/821130320.db2.gz KOKCALJKFGKUDK-CVEARBPZSA-N 1 2 393.447 4.244 50 5 GIBALO O=[N+]([O-])c1cccc(C[N@@H+]2CCCn3cccc3[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000036347285 570629249 /nfs/dbraw/zinc/62/92/49/570629249.db2.gz BPIJBPGMBYMFPU-OAQYLSRUSA-N 1 2 392.415 4.300 50 5 GIBALO O=[N+]([O-])c1cccc(C[N@H+]2CCCn3cccc3[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000036347285 570629251 /nfs/dbraw/zinc/62/92/51/570629251.db2.gz BPIJBPGMBYMFPU-OAQYLSRUSA-N 1 2 392.415 4.300 50 5 GIBALO CCC[N@H+](CC(=O)Nc1ccc(F)c(F)c1F)Cc1cc(F)ccc1[N+](=O)[O-] ZINC000032936881 570948722 /nfs/dbraw/zinc/94/87/22/570948722.db2.gz UQCPDXDAOXNCLD-UHFFFAOYSA-N 1 2 399.344 4.002 50 5 GIBALO CCC[N@@H+](CC(=O)Nc1ccc(F)c(F)c1F)Cc1cc(F)ccc1[N+](=O)[O-] ZINC000032936881 570948728 /nfs/dbraw/zinc/94/87/28/570948728.db2.gz UQCPDXDAOXNCLD-UHFFFAOYSA-N 1 2 399.344 4.002 50 5 GIBALO O=C(c1ccccc1)c1ccc(NCCc2cn3ccccc3[nH+]2)c([N+](=O)[O-])c1 ZINC000022875003 570557403 /nfs/dbraw/zinc/55/74/03/570557403.db2.gz DAAGPQZRUUDHMU-UHFFFAOYSA-N 1 2 386.411 4.128 50 5 GIBALO CCc1cc(NC[C@H](O)c2ccc(Cl)cc2)nc(-c2ccc([N+](=O)[O-])cc2)[nH+]1 ZINC000059984962 570842701 /nfs/dbraw/zinc/84/27/01/570842701.db2.gz 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