smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NS(=O)(=O)c1ccc(O)c(N2C(=O)c3cccc4c3c(ccc4[N+](=O)[O-])C2=O)c1 ZINC000006142500 132309418 /nfs/dbraw/zinc/30/94/18/132309418.db2.gz OTSDFLSAVWRXKG-UHFFFAOYSA-N 0 2 413.367 1.902 50 5 HDBALN O=C1N[C@H](c2ccc([N+](=O)[O-])o2)C(=C(O)c2cccnc2)[C@](O)(C(F)(F)F)N1 ZINC000003171030 568859502 /nfs/dbraw/zinc/85/95/02/568859502.db2.gz OQYIMGREVYXFEF-WDMOLILDSA-N 0 2 400.269 1.687 50 5 HDBALN NC(=O)[C@@H]1CCC[N@@H+]1Cc1cccc([N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])c1 ZINC000170609137 569244908 /nfs/dbraw/zinc/24/49/08/569244908.db2.gz UDNIGPGLRVXDLS-HNNXBMFYSA-N 0 2 422.438 1.984 50 5 HDBALN NC(=O)[C@@H]1CCC[N@H+]1Cc1cccc([N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])c1 ZINC000170609137 569244909 /nfs/dbraw/zinc/24/49/09/569244909.db2.gz UDNIGPGLRVXDLS-HNNXBMFYSA-N 0 2 422.438 1.984 50 5 HDBALN O=C(CSC1=NC(=O)[C@@H](c2ccccc2)C(=O)N1)Nc1ncc([N+](=O)[O-])s1 ZINC000015799493 569009902 /nfs/dbraw/zinc/00/99/02/569009902.db2.gz YXECXGWBRDFHNF-UHFFFAOYSA-N 0 2 405.417 1.519 50 5 HDBALN O=C(CSc1nc(O)c(-c2ccccc2)c(=O)[nH]1)Nc1ncc([N+](=O)[O-])s1 ZINC000015799493 569009903 /nfs/dbraw/zinc/00/99/03/569009903.db2.gz YXECXGWBRDFHNF-UHFFFAOYSA-N 0 2 405.417 1.519 50 5 HDBALN CNS(=O)(=O)c1ccccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1OC ZINC000095995684 568678908 /nfs/dbraw/zinc/67/89/08/568678908.db2.gz GMOBKLIKIQOQEU-UHFFFAOYSA-N 0 2 401.422 1.312 50 5 HDBALN O=c1[nH]c(O)c(C2=NN[C@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)n1Cc1ccccc1 ZINC000101762519 560800780 /nfs/dbraw/zinc/80/07/80/560800780.db2.gz ADWLTTSQRSJCIE-HNNXBMFYSA-N 0 2 407.386 1.637 50 5 HDBALN O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1C1=NN[C@H](c2cccc([N+](=O)[O-])c2)C1 ZINC000101762519 560800781 /nfs/dbraw/zinc/80/07/81/560800781.db2.gz ADWLTTSQRSJCIE-HNNXBMFYSA-N 0 2 407.386 1.637 50 5 HDBALN COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])c1 ZINC000040115931 571173652 /nfs/dbraw/zinc/17/36/52/571173652.db2.gz RDJVCTGLMPPRAM-RISCZKNCSA-N 0 2 407.404 1.805 50 5 HDBALN O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)[C@@H]1C[C@@H]1[N+](=O)[O-] ZINC000040144994 571195031 /nfs/dbraw/zinc/19/50/31/571195031.db2.gz AEOFNPAAOJUJQJ-CABCVRRESA-N 0 2 419.415 1.862 50 5 HDBALN COC(=O)C1=C(C(=O)OC)[C@H](c2cc([N+](=O)[O-])ccc2O)c2sc(=O)[nH]c2S1 ZINC000013496823 558793393 /nfs/dbraw/zinc/79/33/93/558793393.db2.gz PVTYDKLZQBQGRH-VIFPVBQESA-N 0 2 424.412 1.888 50 5 HDBALN Cc1nn(C)c(C)c1C1=NO[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]12 ZINC000102725760 560821672 /nfs/dbraw/zinc/82/16/72/560821672.db2.gz XQQZYBNDRKQGGI-HIFRSBDPSA-N 0 2 403.782 1.891 50 5 HDBALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3n[nH]cc3[N+](=O)[O-])cc2)s1 ZINC000017093519 569274422 /nfs/dbraw/zinc/27/44/22/569274422.db2.gz ZVXAWXOJWZYGOW-UHFFFAOYSA-N 0 2 423.436 1.785 50 5 HDBALN COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)[C@H]2C[C@H]2[N+](=O)[O-])c1 ZINC000040115937 571173650 /nfs/dbraw/zinc/17/36/50/571173650.db2.gz RDJVCTGLMPPRAM-SMDDNHRTSA-N 0 2 407.404 1.805 50 5 HDBALN O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000040144998 571194978 /nfs/dbraw/zinc/19/49/78/571194978.db2.gz AEOFNPAAOJUJQJ-HUUCEWRRSA-N 0 2 419.415 1.862 50 5 HDBALN O=C(O[C@H]1CCOC1=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000009335483 571248955 /nfs/dbraw/zinc/24/89/55/571248955.db2.gz URBRGDOJSYVRBQ-HNNXBMFYSA-N 0 2 406.372 1.868 50 5 HDBALN Cc1nn(C)c(C)c1C1=NO[C@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]12 ZINC000102725757 560821644 /nfs/dbraw/zinc/82/16/44/560821644.db2.gz XQQZYBNDRKQGGI-UKRRQHHQSA-N 0 2 403.782 1.891 50 5 HDBALN NC(=O)[C@H]1CCC[N@@H+]1Cc1cccc([N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])c1 ZINC000170609136 569244913 /nfs/dbraw/zinc/24/49/13/569244913.db2.gz UDNIGPGLRVXDLS-OAHLLOKOSA-N 0 2 422.438 1.984 50 5 HDBALN NC(=O)[C@H]1CCC[N@H+]1Cc1cccc([N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])c1 ZINC000170609136 569244914 /nfs/dbraw/zinc/24/49/14/569244914.db2.gz UDNIGPGLRVXDLS-OAHLLOKOSA-N 0 2 422.438 1.984 50 5 HDBALN COC(=O)C1=C(C(=O)OC)[C@@H](c2cc([N+](=O)[O-])ccc2O)c2sc(=O)[nH]c2S1 ZINC000013496822 558793162 /nfs/dbraw/zinc/79/31/62/558793162.db2.gz PVTYDKLZQBQGRH-SECBINFHSA-N 0 2 424.412 1.888 50 5 HDBALN O=C1N[C@H](c2ccc([N+](=O)[O-])o2)C(=C(O)c2cccnc2)[C@@](O)(C(F)(F)F)N1 ZINC000005447302 560589020 /nfs/dbraw/zinc/58/90/20/560589020.db2.gz OQYIMGREVYXFEF-MISXGVKJSA-N 0 2 400.269 1.687 50 5 HDBALN CC(=O)N1N=C(c2c(O)n(C)c(=S)n(C)c2=O)C[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101456365 560795463 /nfs/dbraw/zinc/79/54/63/560795463.db2.gz XBMOCOPNXWIYRP-CYBMUJFWSA-N 0 2 403.420 1.765 50 5 HDBALN CCOC(=O)[C@@H]1[C@@H](c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N(C)[C@@]1(O)C(F)(F)F ZINC000106213606 560886512 /nfs/dbraw/zinc/88/65/12/560886512.db2.gz XZZYHXVFWLICKF-WDMOLILDSA-N 0 2 407.301 1.427 50 5 HDBALN Cn1c(O)c([C@@H]2c3ccccc3C(=O)N2Cc2ccc([N+](=O)[O-])cc2)c(=O)n(C)c1=O ZINC000008829313 571122761 /nfs/dbraw/zinc/12/27/61/571122761.db2.gz CYACSVTUZYCJOP-KRWDZBQOSA-N 0 2 422.397 1.959 50 5 HDBALN O=C1N[C@H](c2ccc([N+](=O)[O-])o2)C(=C(O)c2cccnc2)[C@@](O)(C(F)(F)F)N1 ZINC000005447303 560589000 /nfs/dbraw/zinc/58/90/00/560589000.db2.gz OQYIMGREVYXFEF-JTNHKYCSSA-N 0 2 400.269 1.687 50 5 HDBALN O=C(O[C@@H]1CCOC1=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000009335482 571248986 /nfs/dbraw/zinc/24/89/86/571248986.db2.gz URBRGDOJSYVRBQ-OAHLLOKOSA-N 0 2 406.372 1.868 50 5 HDBALN O=C1N[C@H](c2ccc([N+](=O)[O-])o2)C(=C(O)c2cccnc2)[C@](O)(C(F)(F)F)N1 ZINC000012488862 568838824 /nfs/dbraw/zinc/83/88/24/568838824.db2.gz OQYIMGREVYXFEF-GYSYKLTISA-N 0 2 400.269 1.687 50 5 HDBALN COc1ccc(S(=O)(=O)Nc2ccc(OCC(=O)N(C)C)cc2)c([N+](=O)[O-])c1 ZINC000026548954 569033022 /nfs/dbraw/zinc/03/30/22/569033022.db2.gz RAGBLFPREIGLLS-UHFFFAOYSA-N 0 2 409.420 1.871 50 5 HDBALN O=c1[nH]c(O)c(C2=NN[C@@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)n1CCc1ccccc1 ZINC000101762577 560800753 /nfs/dbraw/zinc/80/07/53/560800753.db2.gz UDNHJIGKGYLLIP-MRXNPFEDSA-N 0 2 421.413 1.832 50 5 HDBALN O=c1[nH]c(=O)n(CCc2ccccc2)c(O)c1C1=NN[C@@H](c2cccc([N+](=O)[O-])c2)C1 ZINC000101762577 560800755 /nfs/dbraw/zinc/80/07/55/560800755.db2.gz UDNHJIGKGYLLIP-MRXNPFEDSA-N 0 2 421.413 1.832 50 5 HDBALN CCOC(=O)[C@@H]1[C@@H](c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N(C)[C@]1(O)C(F)(F)F ZINC000057531321 568852055 /nfs/dbraw/zinc/85/20/55/568852055.db2.gz XZZYHXVFWLICKF-MISXGVKJSA-N 0 2 407.301 1.427 50 5 HDBALN O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)[C@H]1C[C@@H]1[N+](=O)[O-] ZINC000040144996 571195043 /nfs/dbraw/zinc/19/50/43/571195043.db2.gz AEOFNPAAOJUJQJ-GJZGRUSLSA-N 0 2 419.415 1.862 50 5 HDBALN CC(=O)N1N=C(c2c(O)n(C)c(=S)n(C)c2=O)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000101455817 560795157 /nfs/dbraw/zinc/79/51/57/560795157.db2.gz VMADADGXFCFRGO-CYBMUJFWSA-N 0 2 403.420 1.765 50 5 HDBALN CCOC(=O)[C@@H]1[C@H](c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N(C)[C@]1(O)C(F)(F)F ZINC000057531318 568852107 /nfs/dbraw/zinc/85/21/07/568852107.db2.gz XZZYHXVFWLICKF-COPLHBTASA-N 0 2 407.301 1.427 50 5 HDBALN Cc1nn(C)c(C)c1C1=NO[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]12 ZINC000102725765 560821724 /nfs/dbraw/zinc/82/17/24/560821724.db2.gz XQQZYBNDRKQGGI-ZFWWWQNUSA-N 0 2 403.782 1.891 50 5 HDBALN CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccc(O)c([N+](=O)[O-])c2cc1C3 ZINC000005422755 560584565 /nfs/dbraw/zinc/58/45/65/560584565.db2.gz DTZABKRGTMUGCV-FQEVSTJZSA-N 0 2 409.354 1.693 50 5 HDBALN Cc1nn(C)c(C)c1C1=NO[C@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]12 ZINC000101475334 560795669 /nfs/dbraw/zinc/79/56/69/560795669.db2.gz XQQZYBNDRKQGGI-DZGCQCFKSA-N 0 2 403.782 1.891 50 5 HDBALN O=c1[nH]c(O)c(C2=NN[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)n1Cc1ccccc1 ZINC000101762485 560800658 /nfs/dbraw/zinc/80/06/58/560800658.db2.gz CVNGIBIMCFJLSF-OAHLLOKOSA-N 0 2 407.386 1.637 50 5 HDBALN O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1C1=NN[C@@H](c2ccc([N+](=O)[O-])cc2)C1 ZINC000101762485 560800659 /nfs/dbraw/zinc/80/06/59/560800659.db2.gz CVNGIBIMCFJLSF-OAHLLOKOSA-N 0 2 407.386 1.637 50 5 HDBALN O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2O)cc1 ZINC000096012271 568684601 /nfs/dbraw/zinc/68/46/01/568684601.db2.gz CATGHZJYCATIPR-UHFFFAOYSA-N 0 2 400.391 1.823 50 5 HDBALN Cc1n[nH]c(CCCNS(=O)(=O)c2ccc(Br)cc2[N+](=O)[O-])n1 ZINC000072307470 559157424 /nfs/dbraw/zinc/15/74/24/559157424.db2.gz VAFAAOCKGKVQQT-UHFFFAOYSA-N 0 2 404.246 1.695 50 5 HDBALN CNS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(OC)cc2[N+](=O)[O-])c1 ZINC000029053040 568816383 /nfs/dbraw/zinc/81/63/83/568816383.db2.gz ZPSKFDIJMIKHFL-UHFFFAOYSA-N 0 2 401.422 1.312 50 5 HDBALN O=c1[nH]c(O)c(C2=NN[C@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)n1CCc1ccccc1 ZINC000101762572 560800623 /nfs/dbraw/zinc/80/06/23/560800623.db2.gz UDNHJIGKGYLLIP-INIZCTEOSA-N 0 2 421.413 1.832 50 5 HDBALN O=c1[nH]c(=O)n(CCc2ccccc2)c(O)c1C1=NN[C@H](c2cccc([N+](=O)[O-])c2)C1 ZINC000101762572 560800625 /nfs/dbraw/zinc/80/06/25/560800625.db2.gz UDNHJIGKGYLLIP-INIZCTEOSA-N 0 2 421.413 1.832 50 5 HDBALN O=c1[nH]c(O)c(C2=NN[C@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)n1Cc1ccccc1 ZINC000101762479 560800670 /nfs/dbraw/zinc/80/06/70/560800670.db2.gz CVNGIBIMCFJLSF-HNNXBMFYSA-N 0 2 407.386 1.637 50 5 HDBALN O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1C1=NN[C@H](c2ccc([N+](=O)[O-])cc2)C1 ZINC000101762479 560800671 /nfs/dbraw/zinc/80/06/71/560800671.db2.gz CVNGIBIMCFJLSF-HNNXBMFYSA-N 0 2 407.386 1.637 50 5 HDBALN CC(=O)N1N=C(c2c(O)n(C)c(=S)n(C)c2=O)C[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101456362 560795601 /nfs/dbraw/zinc/79/56/01/560795601.db2.gz XBMOCOPNXWIYRP-ZDUSSCGKSA-N 0 2 403.420 1.765 50 5 HDBALN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2ON=C(c3cccc([N+](=O)[O-])c3)[C@H]2C1=O ZINC000009312531 571247135 /nfs/dbraw/zinc/24/71/35/571247135.db2.gz VHNIXYXGZOURIT-GDBMZVCRSA-N 0 2 412.314 1.804 50 5 HDBALN O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000096012018 568684452 /nfs/dbraw/zinc/68/44/52/568684452.db2.gz KAVKDCHTYNYISD-UHFFFAOYSA-N 0 2 408.388 1.874 50 5 HDBALN O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)[C@H]1C[C@H]1[N+](=O)[O-] ZINC000040145000 571194965 /nfs/dbraw/zinc/19/49/65/571194965.db2.gz AEOFNPAAOJUJQJ-LSDHHAIUSA-N 0 2 419.415 1.862 50 5 HDBALN COCc1nnc(-n2ccc3nc4ccn(-c5ccccc5)c(=O)c4cc3c2=O)[nH]1 ZINC000040398964 523162198 /nfs/dbraw/zinc/16/21/98/523162198.db2.gz QCWUALIHULLNKF-UHFFFAOYSA-N 0 2 400.398 1.954 50 5 HDBALN O=c1[nH]c(O)c(C2=NN[C@@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)n1Cc1ccccc1 ZINC000101762523 560800760 /nfs/dbraw/zinc/80/07/60/560800760.db2.gz ADWLTTSQRSJCIE-OAHLLOKOSA-N 0 2 407.386 1.637 50 5 HDBALN O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1C1=NN[C@@H](c2cccc([N+](=O)[O-])c2)C1 ZINC000101762523 560800762 /nfs/dbraw/zinc/80/07/62/560800762.db2.gz ADWLTTSQRSJCIE-OAHLLOKOSA-N 0 2 407.386 1.637 50 5 HDBALN CCCCCCn1cc(S(=O)(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c(=O)[nH]c1=O ZINC000089953412 569269897 /nfs/dbraw/zinc/26/98/97/569269897.db2.gz MMICYSVUWZIBBO-UHFFFAOYSA-N 0 2 414.415 1.965 50 5 HDBALN CCOC(=O)C(C)(C)n1cc(NS(=O)(=O)c2ccc(OC)cc2[N+](=O)[O-])cn1 ZINC000089978086 569270585 /nfs/dbraw/zinc/27/05/85/569270585.db2.gz BSUNPFAFOQAZJJ-UHFFFAOYSA-N 0 2 412.424 1.899 50 5 HDBALN Cn1c(O)c([C@H]2c3ccccc3C(=O)N2Cc2ccc([N+](=O)[O-])cc2)c(=O)n(C)c1=O ZINC000008829314 571122880 /nfs/dbraw/zinc/12/28/80/571122880.db2.gz CYACSVTUZYCJOP-QGZVFWFLSA-N 0 2 422.397 1.959 50 5 HDBALN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C(c3cccc([N+](=O)[O-])c3)=NO[C@@H]2C1=O ZINC000101038256 560767095 /nfs/dbraw/zinc/76/70/95/560767095.db2.gz VHNIXYXGZOURIT-ZBFHGGJFSA-N 0 2 412.314 1.804 50 5 HDBALN O=C1NC(=S)N(c2ccc([N+](=O)[O-])cc2)C(=O)C1(Br)Br ZINC000008398221 132330008 /nfs/dbraw/zinc/33/00/08/132330008.db2.gz NQLCBZISKZUOJH-UHFFFAOYSA-N 0 2 423.042 1.829 50 5 HDBALN Cc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)N3CC[NH+](CCO)CC3)c([O-])n2n1 ZINC000023157642 559022413 /nfs/dbraw/zinc/02/24/13/559022413.db2.gz VAGVJRABHBKPDJ-OAHLLOKOSA-N 0 2 418.479 1.412 50 5 HDBALN COc1cc(CNC(=O)c2cc(O)ccc2[N+](=O)[O-])ccc1OCC(=O)N(C)C ZINC000170617911 569247870 /nfs/dbraw/zinc/24/78/70/569247870.db2.gz WAKUSJOHOJBFGP-UHFFFAOYSA-N 0 2 403.391 1.706 50 5 HDBALN COc1cc(F)c(S(=O)(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1[N+](=O)[O-] ZINC000328595720 569415956 /nfs/dbraw/zinc/41/59/56/569415956.db2.gz CJNZMVSZOBSPAY-UHFFFAOYSA-N 0 2 404.397 1.947 50 5 HDBALN CN(C)S(=O)(=O)c1ccc(O)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000012526147 568843089 /nfs/dbraw/zinc/84/30/89/568843089.db2.gz FEACOBDNLVPUDE-UHFFFAOYSA-N 0 2 401.422 1.352 50 5 HDBALN O=C1CCc2cc(S(=O)(=O)Nc3cc([N+](=O)[O-])ccc3NCCO)c(F)cc2N1 ZINC000048235688 568432828 /nfs/dbraw/zinc/43/28/28/568432828.db2.gz OFHDOFRMTKXYBS-UHFFFAOYSA-N 0 2 424.410 1.824 50 5 HDBALN CNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000012521422 568841759 /nfs/dbraw/zinc/84/17/59/568841759.db2.gz NZZMGGFSGFGHNR-UHFFFAOYSA-N 0 2 405.841 1.957 50 5 HDBALN COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])c1 ZINC000040115935 571173703 /nfs/dbraw/zinc/17/37/03/571173703.db2.gz RDJVCTGLMPPRAM-BXUZGUMPSA-N 0 2 407.404 1.805 50 5 HDBALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(N)=O)c1 ZINC000009282922 571244723 /nfs/dbraw/zinc/24/47/23/571244723.db2.gz XXOMGJNXEPWWOP-JTQLQIEISA-N 0 2 423.403 1.435 50 5 HDBALN CC(=O)N1N=C(c2c(O)n(C)c(=S)n(C)c2=O)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000101455814 560795192 /nfs/dbraw/zinc/79/51/92/560795192.db2.gz VMADADGXFCFRGO-ZDUSSCGKSA-N 0 2 403.420 1.765 50 5 HDBALN CC1CCC(NS(=O)(=O)c2ccc(NCc3n[nH]c(=O)[nH]3)c([N+](=O)[O-])c2)CC1 ZINC000079061699 569426309 /nfs/dbraw/zinc/42/63/09/569426309.db2.gz LQBHBIJMFMEZBJ-UHFFFAOYSA-N 0 2 410.456 1.475 50 5 HDBALN Cc1nc2sc([C@H](c3ccc([N+](=O)[O-])cc3)N3CC[NH+](CCO)CC3)c([O-])n2n1 ZINC000023157639 559022383 /nfs/dbraw/zinc/02/23/83/559022383.db2.gz VAGVJRABHBKPDJ-HNNXBMFYSA-N 0 2 418.479 1.412 50 5 HDBALN COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)[C@H]2C[C@@H]2[N+](=O)[O-])c1 ZINC000040115933 571173773 /nfs/dbraw/zinc/17/37/73/571173773.db2.gz RDJVCTGLMPPRAM-FZMZJTMJSA-N 0 2 407.404 1.805 50 5 HDBALN CCOC(=O)[C@@H]1[C@H](c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N(C)[C@@]1(O)C(F)(F)F ZINC000106213599 560886522 /nfs/dbraw/zinc/88/65/22/560886522.db2.gz XZZYHXVFWLICKF-MJVIPROJSA-N 0 2 407.301 1.427 50 5 HDBALN COc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1I ZINC000009234745 569391950 /nfs/dbraw/zinc/39/19/50/569391950.db2.gz LCOURUHIELWJIH-DUXPYHPUSA-N 0 2 415.143 1.755 50 5 HDBALN Cc1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2cccc(CS(N)(=O)=O)c2)c1F ZINC000079066470 569426504 /nfs/dbraw/zinc/42/65/04/569426504.db2.gz VPJNPCRDENLYIH-UHFFFAOYSA-N 0 2 403.413 1.632 50 5 HDBALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(N)=O)c1 ZINC000009282923 571244771 /nfs/dbraw/zinc/24/47/71/571244771.db2.gz XXOMGJNXEPWWOP-SNVBAGLBSA-N 0 2 423.403 1.435 50 5 HDBALN