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](NC(=O)C[N@H+](C)[C@@H](C)c1cccc([N+](=O)[O-])c1)c1cccs1 ZINC000012856200 564075484 /nfs/dbraw/zinc/07/54/84/564075484.db2.gz IJBORVNMSYILKW-STQMWFEESA-N 1 2 347.440 3.527 50 5 EHBALO C[C@H](NC(=O)C[N@@H+](C)[C@@H](C)c1cccc([N+](=O)[O-])c1)c1cccs1 ZINC000012856200 564075485 /nfs/dbraw/zinc/07/54/85/564075485.db2.gz IJBORVNMSYILKW-STQMWFEESA-N 1 2 347.440 3.527 50 5 EHBALO Cc1cc(N)nc(SCc2cc(=O)oc3ccc4ccccc4c23)[nH+]1 ZINC000007048656 564103664 /nfs/dbraw/zinc/10/36/64/564103664.db2.gz IGIFVUMSZKRXAE-UHFFFAOYSA-N 1 2 349.415 3.919 50 5 EHBALO Cc1cccc(C)c1NC(=O)[C@@H](C)[N@H+](C)Cc1ccccc1[N+](=O)[O-] ZINC000192639464 524293260 /nfs/dbraw/zinc/29/32/60/524293260.db2.gz HBNUCPKJRJMFAO-OAHLLOKOSA-N 1 2 341.411 3.671 50 5 EHBALO Cc1cccc(C)c1NC(=O)[C@@H](C)[N@@H+](C)Cc1ccccc1[N+](=O)[O-] ZINC000192639464 524293265 /nfs/dbraw/zinc/29/32/65/524293265.db2.gz HBNUCPKJRJMFAO-OAHLLOKOSA-N 1 2 341.411 3.671 50 5 EHBALO Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Sc1[nH+]cc2ccccn21 ZINC000002161402 564120120 /nfs/dbraw/zinc/12/01/20/564120120.db2.gz RKEWPPCMMHLFBX-UHFFFAOYSA-N 1 2 330.325 3.610 50 5 EHBALO Cc1ccnc(N[C@H]2CC[C@H](Nc3cccc[nH+]3)CC2)c1[N+](=O)[O-] ZINC000253428940 564131301 /nfs/dbraw/zinc/13/13/01/564131301.db2.gz LYGCDYNTCRCVNM-HDJSIYSDSA-N 1 2 327.388 3.528 50 5 EHBALO Cc1cccc2[nH+]c(CSc3nc4cc([N+](=O)[O-])ccc4[nH]3)cn21 ZINC000009065812 564168752 /nfs/dbraw/zinc/16/87/52/564168752.db2.gz MSHIMUGEPKRTPV-UHFFFAOYSA-N 1 2 339.380 3.720 50 5 EHBALO Cc1ccc([C@@H](C)[NH2+]Cc2nnc(-c3cccs3)o2)cc1[N+](=O)[O-] ZINC000096492392 563955709 /nfs/dbraw/zinc/95/57/09/563955709.db2.gz IEPYFJDBRVMTMS-LLVKDONJSA-N 1 2 344.396 3.866 50 5 EHBALO C[C@@H](c1ccc(F)c(F)c1)[N@H+](C)Cc1nc2cc([N+](=O)[O-])ccc2[nH]1 ZINC000096997628 563970936 /nfs/dbraw/zinc/97/09/36/563970936.db2.gz LQGLMUZCBMRFJN-JTQLQIEISA-N 1 2 346.337 3.942 50 5 EHBALO C[C@@H](c1ccc(F)c(F)c1)[N@@H+](C)Cc1nc2cc([N+](=O)[O-])ccc2[nH]1 ZINC000096997628 563970937 /nfs/dbraw/zinc/97/09/37/563970937.db2.gz LQGLMUZCBMRFJN-JTQLQIEISA-N 1 2 346.337 3.942 50 5 EHBALO O=[N+]([O-])c1ccc(Cl)c(C[NH+]2CCN(c3ccc(F)cc3)CC2)c1 ZINC000055542843 214328456 /nfs/dbraw/zinc/32/84/56/214328456.db2.gz YFISBISPUQNHLD-UHFFFAOYSA-N 1 2 349.793 3.710 50 5 EHBALO O=[N+]([O-])c1cccc([C@@H]2c3cccn3CCC[N@H+]2Cc2cccnc2)c1 ZINC000037522409 202346000 /nfs/dbraw/zinc/34/60/00/202346000.db2.gz FZQOULUSLRWQCR-HXUWFJFHSA-N 1 2 348.406 3.787 50 5 EHBALO O=[N+]([O-])c1cccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2cccnc2)c1 ZINC000037522409 202346002 /nfs/dbraw/zinc/34/60/02/202346002.db2.gz FZQOULUSLRWQCR-HXUWFJFHSA-N 1 2 348.406 3.787 50 5 EHBALO C[NH+](C)/C=C/c1c(C=O)c2cc([N+](=O)[O-])ccc2n1Cc1ccccc1 ZINC000055544120 214328335 /nfs/dbraw/zinc/32/83/35/214328335.db2.gz PTZIZGXMRQIDNS-ZHACJKMWSA-N 1 2 349.390 3.943 50 5 EHBALO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3c(F)cccc3Cl)CC2)cc1 ZINC000055292158 132194813 /nfs/dbraw/zinc/19/48/13/132194813.db2.gz SXPBRPIUQLOECO-UHFFFAOYSA-N 1 2 349.793 3.710 50 5 EHBALO O=[N+]([O-])c1cccc(OCC[NH+](Cc2ccco2)Cc2ccco2)c1 ZINC000040105723 202168965 /nfs/dbraw/zinc/16/89/65/202168965.db2.gz KGNWKSPFOMAWAU-UHFFFAOYSA-N 1 2 342.351 3.862 50 5 EHBALO O=[N+]([O-])c1ccc(N2CCC[C@H](c3[nH]c4ccccc4[nH+]3)C2)c(F)c1 ZINC000084583291 564068806 /nfs/dbraw/zinc/06/88/06/564068806.db2.gz FBAJYGCTRDWLRJ-LBPRGKRZSA-N 1 2 340.358 3.994 50 5 EHBALO C[N@H+](Cc1ccc([N+](=O)[O-])cc1)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000057938063 564156666 /nfs/dbraw/zinc/15/66/66/564156666.db2.gz WJTRHKPQIUWYKA-UHFFFAOYSA-N 1 2 335.747 3.788 50 5 EHBALO C[N@@H+](Cc1ccc([N+](=O)[O-])cc1)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000057938063 564156667 /nfs/dbraw/zinc/15/66/67/564156667.db2.gz WJTRHKPQIUWYKA-UHFFFAOYSA-N 1 2 335.747 3.788 50 5 EHBALO CCN1CC[NH+](Cc2c(C)[nH]c3c4ccccc4ccc3c2=O)CC1 ZINC000019791670 202021241 /nfs/dbraw/zinc/02/12/41/202021241.db2.gz ACWGVQMZJJZSNW-UHFFFAOYSA-N 1 2 335.451 3.540 50 5 EHBALO CC(C)CN(CC(C)C)C(=O)C[N@H+](C)[C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000071793207 203113356 /nfs/dbraw/zinc/11/33/56/203113356.db2.gz BOGIMNGQNYURDP-MRXNPFEDSA-N 1 2 349.475 3.728 50 5 EHBALO CC(C)CN(CC(C)C)C(=O)C[N@@H+](C)[C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000071793207 203113358 /nfs/dbraw/zinc/11/33/58/203113358.db2.gz BOGIMNGQNYURDP-MRXNPFEDSA-N 1 2 349.475 3.728 50 5 EHBALO O=[N+]([O-])c1cccc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)c1 ZINC000000351182 563991537 /nfs/dbraw/zinc/99/15/37/563991537.db2.gz QLAWUQQHIACJNH-UHFFFAOYSA-N 1 2 345.830 3.566 50 5 EHBALO O=[N+]([O-])c1cccc(C[NH+]2CCN(Cc3cccc(Cl)c3)CC2)c1 ZINC000000351182 563991538 /nfs/dbraw/zinc/99/15/38/563991538.db2.gz QLAWUQQHIACJNH-UHFFFAOYSA-N 1 2 345.830 3.566 50 5 EHBALO Cc1cc(N[C@H]2COc3ccccc32)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000095389979 564139388 /nfs/dbraw/zinc/13/93/88/564139388.db2.gz XMESHXWBDUJKIW-INIZCTEOSA-N 1 2 348.362 3.906 50 5 EHBALO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)CC(=O)NCCC1=CCCCC1 ZINC000016694712 564092935 /nfs/dbraw/zinc/09/29/35/564092935.db2.gz HIQGGNLDAXZYJT-HNNXBMFYSA-N 1 2 345.443 3.594 50 5 EHBALO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)CC(=O)NCCC1=CCCCC1 ZINC000016694712 564092936 /nfs/dbraw/zinc/09/29/36/564092936.db2.gz HIQGGNLDAXZYJT-HNNXBMFYSA-N 1 2 345.443 3.594 50 5 EHBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)CC(=O)NCCC1=CCCCC1 ZINC000016694711 564092978 /nfs/dbraw/zinc/09/29/78/564092978.db2.gz HIQGGNLDAXZYJT-OAHLLOKOSA-N 1 2 345.443 3.594 50 5 EHBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)CC(=O)NCCC1=CCCCC1 ZINC000016694711 564092979 /nfs/dbraw/zinc/09/29/79/564092979.db2.gz HIQGGNLDAXZYJT-OAHLLOKOSA-N 1 2 345.443 3.594 50 5 EHBALO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)Cc1nccn1CC(F)(F)F ZINC000057845160 564156143 /nfs/dbraw/zinc/15/61/43/564156143.db2.gz FQVSORKZAPMBPG-NSHDSACASA-N 1 2 342.321 3.547 50 5 EHBALO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)Cc1nccn1CC(F)(F)F ZINC000057845160 564156144 /nfs/dbraw/zinc/15/61/44/564156144.db2.gz FQVSORKZAPMBPG-NSHDSACASA-N 1 2 342.321 3.547 50 5 EHBALO C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)Cc1[nH+]ccn1CC(F)(F)F ZINC000057845160 564156145 /nfs/dbraw/zinc/15/61/45/564156145.db2.gz FQVSORKZAPMBPG-NSHDSACASA-N 1 2 342.321 3.547 50 5 EHBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)CC(=O)N[C@@H](C)c1cccs1 ZINC000037222252 202337842 /nfs/dbraw/zinc/33/78/42/202337842.db2.gz IJBORVNMSYILKW-QWHCGFSZSA-N 1 2 347.440 3.527 50 5 EHBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)CC(=O)N[C@@H](C)c1cccs1 ZINC000037222252 202337847 /nfs/dbraw/zinc/33/78/47/202337847.db2.gz IJBORVNMSYILKW-QWHCGFSZSA-N 1 2 347.440 3.527 50 5 EHBALO O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCC[C@H](n2cc[nH+]c2)C1 ZINC000095349653 564139249 /nfs/dbraw/zinc/13/92/49/564139249.db2.gz USOPUJWEZHOCIN-LBPRGKRZSA-N 1 2 340.305 3.652 50 5 EHBALO O=[N+]([O-])c1ccccc1CN1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000004715918 563965904 /nfs/dbraw/zinc/96/59/04/563965904.db2.gz XQYXCZPEFMYGFO-UHFFFAOYSA-N 1 2 345.830 3.566 50 5 EHBALO O=[N+]([O-])c1ccccc1C[NH+]1CCN(Cc2cccc(Cl)c2)CC1 ZINC000004715918 563965905 /nfs/dbraw/zinc/96/59/05/563965905.db2.gz XQYXCZPEFMYGFO-UHFFFAOYSA-N 1 2 345.830 3.566 50 5 EHBALO CC[N@H+](Cc1ccoc1)[C@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000095430631 564140350 /nfs/dbraw/zinc/14/03/50/564140350.db2.gz MHUVPRPDIDAKFA-GFCCVEGCSA-N 1 2 342.355 3.821 50 5 EHBALO CC[N@@H+](Cc1ccoc1)[C@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000095430631 564140351 /nfs/dbraw/zinc/14/03/51/564140351.db2.gz MHUVPRPDIDAKFA-GFCCVEGCSA-N 1 2 342.355 3.821 50 5 EHBALO Cc1csc([C@H]([NH2+]Cc2nc3cc([N+](=O)[O-])ccc3o2)C2CC2)n1 ZINC000170077002 564105304 /nfs/dbraw/zinc/10/53/04/564105304.db2.gz NDEONISEEXHUNL-OAHLLOKOSA-N 1 2 344.396 3.742 50 5 EHBALO O=[N+]([O-])c1ccc(Cl)c(C[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000055543390 214328494 /nfs/dbraw/zinc/32/84/94/214328494.db2.gz MZUMYVKZBQNNNP-UHFFFAOYSA-N 1 2 331.803 3.570 50 5 EHBALO Cc1ccc2[nH]c([C@H]3CCCN(c4ncc([N+](=O)[O-])s4)C3)[nH+]c2c1 ZINC000170606608 564109664 /nfs/dbraw/zinc/10/96/64/564109664.db2.gz JJZNGLWAVJYXNF-NSHDSACASA-N 1 2 343.412 3.620 50 5 EHBALO C[C@@H]1C[N@H+](C(C)(C)CNc2ccc([N+](=O)[O-])cc2Cl)C[C@H](C)O1 ZINC000014065851 563983079 /nfs/dbraw/zinc/98/30/79/563983079.db2.gz AUUCCTGLHIIENJ-TXEJJXNPSA-N 1 2 341.839 3.548 50 5 EHBALO C[C@@H]1C[N@@H+](C(C)(C)CNc2ccc([N+](=O)[O-])cc2Cl)C[C@H](C)O1 ZINC000014065851 563983080 /nfs/dbraw/zinc/98/30/80/563983080.db2.gz AUUCCTGLHIIENJ-TXEJJXNPSA-N 1 2 341.839 3.548 50 5 EHBALO O=[N+]([O-])c1cccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1 ZINC000000351161 563991516 /nfs/dbraw/zinc/99/15/16/563991516.db2.gz XSGLKSWEYRBHSW-UHFFFAOYSA-N 1 2 345.830 3.566 50 5 EHBALO O=[N+]([O-])c1cccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)c1 ZINC000000351161 563991517 /nfs/dbraw/zinc/99/15/17/563991517.db2.gz XSGLKSWEYRBHSW-UHFFFAOYSA-N 1 2 345.830 3.566 50 5 EHBALO O=C(NC1CCCCCCC1)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000031814659 202211246 /nfs/dbraw/zinc/21/12/46/202211246.db2.gz MGUISRNTOPPKJA-UHFFFAOYSA-N 1 2 342.399 3.623 50 5 EHBALO O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCCn1cc[nH+]c1 ZINC000095377706 218309937 /nfs/dbraw/zinc/30/99/37/218309937.db2.gz GLZUCFOKBSRTMB-UHFFFAOYSA-N 1 2 328.294 3.702 50 5 EHBALO O=[N+]([O-])c1ccc(C[NH+]2CCN(Cc3cccc(Cl)c3)CC2)cc1 ZINC000000351172 563991519 /nfs/dbraw/zinc/99/15/19/563991519.db2.gz KLMGNHPSJSGOTN-UHFFFAOYSA-N 1 2 345.830 3.566 50 5 EHBALO O=[N+]([O-])c1ccc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1 ZINC000000351172 563991520 /nfs/dbraw/zinc/99/15/20/563991520.db2.gz KLMGNHPSJSGOTN-UHFFFAOYSA-N 1 2 345.830 3.566 50 5 EHBALO O=[N+]([O-])c1ccc(Cl)c(C[NH+]2CCN(c3ccccc3F)CC2)c1 ZINC000055543395 214328580 /nfs/dbraw/zinc/32/85/80/214328580.db2.gz WXNKICHWHXDCQG-UHFFFAOYSA-N 1 2 349.793 3.710 50 5 EHBALO COc1cccc(-c2cn3cc(-c4cccc([N+](=O)[O-])c4)[nH+]c3n2C)c1 ZINC000004678646 563963867 /nfs/dbraw/zinc/96/38/67/563963867.db2.gz NYPOEAAAFQUOLH-UHFFFAOYSA-N 1 2 348.362 3.924 50 5 EHBALO O=[N+]([O-])c1ccccc1CN1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000096268957 564146222 /nfs/dbraw/zinc/14/62/22/564146222.db2.gz OGWNOEKDUWUTLR-UHFFFAOYSA-N 1 2 345.830 3.566 50 5 EHBALO O=[N+]([O-])c1ccccc1C[NH+]1CCN(Cc2ccccc2Cl)CC1 ZINC000096268957 564146223 /nfs/dbraw/zinc/14/62/23/564146223.db2.gz OGWNOEKDUWUTLR-UHFFFAOYSA-N 1 2 345.830 3.566 50 5 EHBALO C[C@@H](NC(=O)C[N@H+](C)[C@H](C)c1cccc([N+](=O)[O-])c1)c1cccs1 ZINC000103942361 564023388 /nfs/dbraw/zinc/02/33/88/564023388.db2.gz IJBORVNMSYILKW-CHWSQXEVSA-N 1 2 347.440 3.527 50 5 EHBALO C[C@@H](NC(=O)C[N@@H+](C)[C@H](C)c1cccc([N+](=O)[O-])c1)c1cccs1 ZINC000103942361 564023389 /nfs/dbraw/zinc/02/33/89/564023389.db2.gz IJBORVNMSYILKW-CHWSQXEVSA-N 1 2 347.440 3.527 50 5 EHBALO O=C(C[N@@H+]1CCC[C@@H]1c1cccc(F)c1)Nc1ccccc1[N+](=O)[O-] ZINC000053717769 214195218 /nfs/dbraw/zinc/19/52/18/214195218.db2.gz DTPFTHJZLDPUQL-MRXNPFEDSA-N 1 2 343.358 3.510 50 5 EHBALO O=C(C[N@H+]1CCC[C@@H]1c1cccc(F)c1)Nc1ccccc1[N+](=O)[O-] ZINC000053717769 214195219 /nfs/dbraw/zinc/19/52/19/214195219.db2.gz DTPFTHJZLDPUQL-MRXNPFEDSA-N 1 2 343.358 3.510 50 5 EHBALO O=[N+]([O-])c1cnc(NCc2ccccc2Cn2cc[nH+]c2)c(Cl)c1 ZINC000095398898 218331945 /nfs/dbraw/zinc/33/19/45/218331945.db2.gz QZUDFYPPHUUIHR-UHFFFAOYSA-N 1 2 343.774 3.500 50 5 EHBALO O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCNc1cccc[nH+]1 ZINC000024758730 564033613 /nfs/dbraw/zinc/03/36/13/564033613.db2.gz SOAWBEPPCNMNCE-UHFFFAOYSA-N 1 2 326.278 3.533 50 5 EHBALO COC(=O)c1cccc(C[N@H+](C)Cc2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000013000860 564086347 /nfs/dbraw/zinc/08/63/47/564086347.db2.gz BFLMITDWSPZLDB-UHFFFAOYSA-N 1 2 348.786 3.667 50 5 EHBALO COC(=O)c1cccc(C[N@@H+](C)Cc2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000013000860 564086348 /nfs/dbraw/zinc/08/63/48/564086348.db2.gz BFLMITDWSPZLDB-UHFFFAOYSA-N 1 2 348.786 3.667 50 5 EHBALO O=[N+]([O-])c1cc(Cl)c(N2CCC(n3cc[nH+]c3)CC2)c(Cl)c1 ZINC000170593168 564108943 /nfs/dbraw/zinc/10/89/43/564108943.db2.gz UDWXHEIKRVBIJF-UHFFFAOYSA-N 1 2 341.198 3.940 50 5 EHBALO Cc1ccc2[nH]c([C@@H]3CCCN(c4ncc([N+](=O)[O-])s4)C3)[nH+]c2c1 ZINC000170606607 564109657 /nfs/dbraw/zinc/10/96/57/564109657.db2.gz JJZNGLWAVJYXNF-LLVKDONJSA-N 1 2 343.412 3.620 50 5 EHBALO O=C(Nc1ccccc1Cl)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000009156688 211047025 /nfs/dbraw/zinc/04/70/25/211047025.db2.gz NYCOQDNQYYCXSZ-UHFFFAOYSA-N 1 2 342.742 3.686 50 5 EHBALO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3ccc(Cl)s3)CC2)cc1 ZINC000023703272 563988935 /nfs/dbraw/zinc/98/89/35/563988935.db2.gz ZRABZBVYQXGRFF-UHFFFAOYSA-N 1 2 337.832 3.632 50 5 EHBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)Cc1nccn1CC(F)(F)F ZINC000057845162 564156166 /nfs/dbraw/zinc/15/61/66/564156166.db2.gz FQVSORKZAPMBPG-LLVKDONJSA-N 1 2 342.321 3.547 50 5 EHBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)Cc1nccn1CC(F)(F)F ZINC000057845162 564156167 /nfs/dbraw/zinc/15/61/67/564156167.db2.gz FQVSORKZAPMBPG-LLVKDONJSA-N 1 2 342.321 3.547 50 5 EHBALO C[C@H](c1cccc([N+](=O)[O-])c1)N(C)Cc1[nH+]ccn1CC(F)(F)F ZINC000057845162 564156168 /nfs/dbraw/zinc/15/61/68/564156168.db2.gz FQVSORKZAPMBPG-LLVKDONJSA-N 1 2 342.321 3.547 50 5 EHBALO O=[N+]([O-])c1cc(C[NH+]2CCN(c3ccccc3F)CC2)ccc1Cl ZINC000055543370 214328705 /nfs/dbraw/zinc/32/87/05/214328705.db2.gz QKIHXFAOPBAOIX-UHFFFAOYSA-N 1 2 349.793 3.710 50 5 EHBALO O=[N+]([O-])c1cc(C[N@H+]2CC=C(c3c[nH]c4ncccc34)CC2)cs1 ZINC000072291808 216126640 /nfs/dbraw/zinc/12/66/40/216126640.db2.gz KWZPAJFEWIVFIB-UHFFFAOYSA-N 1 2 340.408 3.822 50 5 EHBALO O=[N+]([O-])c1cc(C[N@@H+]2CC=C(c3c[nH]c4ncccc34)CC2)cs1 ZINC000072291808 216126641 /nfs/dbraw/zinc/12/66/41/216126641.db2.gz KWZPAJFEWIVFIB-UHFFFAOYSA-N 1 2 340.408 3.822 50 5 EHBALO O=[N+]([O-])c1ccc([C@H]2OCC[N@@H+]2C23CC4CC(CC(C4)C2)C3)cc1 ZINC000049952415 214037768 /nfs/dbraw/zinc/03/77/68/214037768.db2.gz JTOHPFZIHUXSSR-DKENDCILSA-N 1 2 328.412 3.894 50 5 EHBALO O=[N+]([O-])c1ccc([C@H]2OCC[N@H+]2C23CC4CC(CC(C4)C2)C3)cc1 ZINC000049952415 214037770 /nfs/dbraw/zinc/03/77/70/214037770.db2.gz JTOHPFZIHUXSSR-DKENDCILSA-N 1 2 328.412 3.894 50 5 EHBALO Cc1csc([C@@H]([NH2+]Cc2nc3cc([N+](=O)[O-])ccc3o2)C2CC2)n1 ZINC000170077004 564105300 /nfs/dbraw/zinc/10/53/00/564105300.db2.gz NDEONISEEXHUNL-HNNXBMFYSA-N 1 2 344.396 3.742 50 5 EHBALO O=[N+]([O-])c1ccc(Cl)cc1C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000055543408 132195827 /nfs/dbraw/zinc/19/58/27/132195827.db2.gz JXFKZUZTEUFNEE-UHFFFAOYSA-N 1 2 349.793 3.710 50 5 EHBALO C[N@H+](Cc1cccc(Cl)c1)Cc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000012889993 564077556 /nfs/dbraw/zinc/07/75/56/564077556.db2.gz XRSSZDXFTGWFHN-UHFFFAOYSA-N 1 2 348.786 3.747 50 5 EHBALO C[N@@H+](Cc1cccc(Cl)c1)Cc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000012889993 564077557 /nfs/dbraw/zinc/07/75/57/564077557.db2.gz XRSSZDXFTGWFHN-UHFFFAOYSA-N 1 2 348.786 3.747 50 5 EHBALO O=C(Nc1cccc(-n2cc[nH+]c2)c1)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000047533632 213854977 /nfs/dbraw/zinc/85/49/77/213854977.db2.gz ULHAMFXAKUCCHN-UHFFFAOYSA-N 1 2 342.742 3.686 50 5 EHBALO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)Cc1nc(-c2cccs2)no1 ZINC000024862718 564034168 /nfs/dbraw/zinc/03/41/68/564034168.db2.gz UZBFINTZMJRSCR-NSHDSACASA-N 1 2 344.396 3.899 50 5 EHBALO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)Cc1nc(-c2cccs2)no1 ZINC000024862718 564034169 /nfs/dbraw/zinc/03/41/69/564034169.db2.gz UZBFINTZMJRSCR-NSHDSACASA-N 1 2 344.396 3.899 50 5 EHBALO CC[N+](CC)(CC)Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)o1 ZINC000003145253 717095391 /nfs/dbraw/zinc/09/53/91/717095391.db2.gz KPCWSWIWDDDWQS-UHFFFAOYSA-N 1 2 348.307 3.968 50 5 EHBALO Cc1[nH]c2ccccc2c1C(=O)C[N@@H+](C)Cc1ccccc1[N+](=O)[O-] ZINC000097674846 219046685 /nfs/dbraw/zinc/04/66/85/219046685.db2.gz GJKXLYYISOIUPT-UHFFFAOYSA-N 1 2 337.379 3.699 50 5 EHBALO Cc1[nH]c2ccccc2c1C(=O)C[N@H+](C)Cc1ccccc1[N+](=O)[O-] ZINC000097674846 219046688 /nfs/dbraw/zinc/04/66/88/219046688.db2.gz GJKXLYYISOIUPT-UHFFFAOYSA-N 1 2 337.379 3.699 50 5 EHBALO O=C(Nc1cccc(-c2[nH]cc[nH+]2)c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000103965680 564023403 /nfs/dbraw/zinc/02/34/03/564023403.db2.gz PLCHXOZXFGJLJR-UHFFFAOYSA-N 1 2 342.742 3.891 50 5 EHBALO CC[N@H+](Cc1nc(-c2ccsc2)no1)Cc1cccc([N+](=O)[O-])c1 ZINC000048040931 564029837 /nfs/dbraw/zinc/02/98/37/564029837.db2.gz ADAQTWWAAWMPCW-UHFFFAOYSA-N 1 2 344.396 3.728 50 5 EHBALO CC[N@@H+](Cc1nc(-c2ccsc2)no1)Cc1cccc([N+](=O)[O-])c1 ZINC000048040931 564029838 /nfs/dbraw/zinc/02/98/38/564029838.db2.gz ADAQTWWAAWMPCW-UHFFFAOYSA-N 1 2 344.396 3.728 50 5 EHBALO O=C(Nc1ccc(-n2cc[nH+]c2)c(Cl)c1)c1ccccc1[N+](=O)[O-] ZINC000058138446 564157727 /nfs/dbraw/zinc/15/77/27/564157727.db2.gz DYYWUBKRATWAOQ-UHFFFAOYSA-N 1 2 342.742 3.686 50 5 EHBALO O=[N+]([O-])c1ccc([C@@H]2OCC[N@@H+]2C23CC4CC(CC(C4)C2)C3)cc1 ZINC000049952416 214037876 /nfs/dbraw/zinc/03/78/76/214037876.db2.gz JTOHPFZIHUXSSR-ZSWVUIPGSA-N 1 2 328.412 3.894 50 5 EHBALO O=[N+]([O-])c1ccc([C@@H]2OCC[N@H+]2C23CC4CC(CC(C4)C2)C3)cc1 ZINC000049952416 214037880 /nfs/dbraw/zinc/03/78/80/214037880.db2.gz JTOHPFZIHUXSSR-ZSWVUIPGSA-N 1 2 328.412 3.894 50 5 EHBALO O=[N+]([O-])c1cc(C[N@H+](Cc2ccsc2)C2CC2)c2c(c1)COCO2 ZINC000084618509 564069125 /nfs/dbraw/zinc/06/91/25/564069125.db2.gz PKALFFCVGSTKCI-UHFFFAOYSA-N 1 2 346.408 3.687 50 5 EHBALO O=[N+]([O-])c1cc(C[N@@H+](Cc2ccsc2)C2CC2)c2c(c1)COCO2 ZINC000084618509 564069126 /nfs/dbraw/zinc/06/91/26/564069126.db2.gz PKALFFCVGSTKCI-UHFFFAOYSA-N 1 2 346.408 3.687 50 5 EHBALO Cc1noc(C)c1C[N@@H+](C)Cc1cc([N+](=O)[O-])ccc1OC(C)C ZINC000069698751 564171570 /nfs/dbraw/zinc/17/15/70/564171570.db2.gz KOZAXMWDRQAJPV-UHFFFAOYSA-N 1 2 333.388 3.619 50 5 EHBALO Cc1noc(C)c1C[N@H+](C)Cc1cc([N+](=O)[O-])ccc1OC(C)C ZINC000069698751 564171571 /nfs/dbraw/zinc/17/15/71/564171571.db2.gz KOZAXMWDRQAJPV-UHFFFAOYSA-N 1 2 333.388 3.619 50 5 EHBALO CCc1ccccc1NC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000009115904 211043574 /nfs/dbraw/zinc/04/35/74/211043574.db2.gz ZDDYTTQOQXWSLP-UHFFFAOYSA-N 1 2 336.351 3.595 50 5 EHBALO CCOC(=O)CSc1nc2ccccc2c2[nH+]c3ccccc3n21 ZINC000000425014 563998499 /nfs/dbraw/zinc/99/84/99/563998499.db2.gz VXTZJSLJRURZHJ-UHFFFAOYSA-N 1 2 337.404 3.691 50 5 EHBALO COc1ccc(CNc2cccc(-c3[nH+]ccn3C)c2)cc1[N+](=O)[O-] ZINC000095428702 218370790 /nfs/dbraw/zinc/37/07/90/218370790.db2.gz PMYOKSJAWIYKNC-UHFFFAOYSA-N 1 2 338.367 3.616 50 5 EHBALO O=[N+]([O-])c1c(F)cccc1N1CCC[C@@H](c2[nH]c3ccccc3[nH+]2)C1 ZINC000040158248 132399046 /nfs/dbraw/zinc/39/90/46/132399046.db2.gz FTRUHXBEUARDPM-GFCCVEGCSA-N 1 2 340.358 3.994 50 5 EHBALO Cn1cc[nH+]c1[C@H](Nc1ccc(F)cc1[N+](=O)[O-])c1ccccc1 ZINC000012602417 564060475 /nfs/dbraw/zinc/06/04/75/564060475.db2.gz SAURGBGWUXGLIQ-MRXNPFEDSA-N 1 2 326.331 3.669 50 5 EHBALO C[N@H+](Cc1ccccc1Cl)Cc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000012768951 564068449 /nfs/dbraw/zinc/06/84/49/564068449.db2.gz LBDFBNHCAYNEFF-UHFFFAOYSA-N 1 2 348.786 3.747 50 5 EHBALO C[N@@H+](Cc1ccccc1Cl)Cc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000012768951 564068450 /nfs/dbraw/zinc/06/84/50/564068450.db2.gz LBDFBNHCAYNEFF-UHFFFAOYSA-N 1 2 348.786 3.747 50 5 EHBALO O=C(C[N@@H+]1CCC[C@H]1c1cccc(F)c1)Nc1ccccc1[N+](=O)[O-] ZINC000053717771 214195864 /nfs/dbraw/zinc/19/58/64/214195864.db2.gz DTPFTHJZLDPUQL-INIZCTEOSA-N 1 2 343.358 3.510 50 5 EHBALO O=C(C[N@H+]1CCC[C@H]1c1cccc(F)c1)Nc1ccccc1[N+](=O)[O-] ZINC000053717771 214195867 /nfs/dbraw/zinc/19/58/67/214195867.db2.gz DTPFTHJZLDPUQL-INIZCTEOSA-N 1 2 343.358 3.510 50 5 EHBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)Cc1nnc(-c2ccccc2)o1 ZINC000024862427 564034155 /nfs/dbraw/zinc/03/41/55/564034155.db2.gz UURNLMMKPIXEKO-CYBMUJFWSA-N 1 2 338.367 3.838 50 5 EHBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)Cc1nnc(-c2ccccc2)o1 ZINC000024862427 564034156 /nfs/dbraw/zinc/03/41/56/564034156.db2.gz UURNLMMKPIXEKO-CYBMUJFWSA-N 1 2 338.367 3.838 50 5 EHBALO COc1cccc(-c2cn3cc(-c4cccc([N+](=O)[O-])c4)n(C)c3[nH+]2)c1 ZINC000004678173 210245050 /nfs/dbraw/zinc/24/50/50/210245050.db2.gz FLUQXWHUYQBBBP-UHFFFAOYSA-N 1 2 348.362 3.924 50 5 EHBALO O=[N+]([O-])c1ccccc1/C=C/C[NH+]1CCN(c2ccccc2F)CC1 ZINC000004981102 563993604 /nfs/dbraw/zinc/99/36/04/563993604.db2.gz XAHSMVJSIPDKOG-FNORWQNLSA-N 1 2 341.386 3.569 50 5 EHBALO Cc1c(C)n(C[C@@H]2CCCO2)c2nc(C)n3c4ccccc4[nH+]c3c12 ZINC000006665119 564095636 /nfs/dbraw/zinc/09/56/36/564095636.db2.gz KHFFKNZNKZZXPG-HNNXBMFYSA-N 1 2 334.423 3.941 50 5 EHBALO CC(C)CN(CC(C)C)C(=O)C[N@H+](C)[C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000071793206 564111094 /nfs/dbraw/zinc/11/10/94/564111094.db2.gz BOGIMNGQNYURDP-INIZCTEOSA-N 1 2 349.475 3.728 50 5 EHBALO CC(C)CN(CC(C)C)C(=O)C[N@@H+](C)[C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000071793206 564111095 /nfs/dbraw/zinc/11/10/95/564111095.db2.gz BOGIMNGQNYURDP-INIZCTEOSA-N 1 2 349.475 3.728 50 5 EHBALO CCc1ccc(NC(=O)N2CCCC[C@@H]2c2[nH]cc[nH+]2)cc1[N+](=O)[O-] ZINC000095410245 218347422 /nfs/dbraw/zinc/34/74/22/218347422.db2.gz VXOGVMLDLOVYHV-CQSZACIVSA-N 1 2 343.387 3.639 50 5 EHBALO Cc1ccc([N+](=O)[O-])c(OCCn2c[nH+]c3cc(C)c(C)cc32)c1 ZINC000004759527 210272621 /nfs/dbraw/zinc/27/26/21/210272621.db2.gz OMHUVNQHNHASFL-UHFFFAOYSA-N 1 2 325.368 3.949 50 5 EHBALO Cc1cc(C)c(NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)c(C)[nH+]1 ZINC000097213783 563970550 /nfs/dbraw/zinc/97/05/50/563970550.db2.gz FMTWMDQFKKWNMW-UHFFFAOYSA-N 1 2 340.383 3.742 50 5 EHBALO O=[N+]([O-])c1ccc(-c2csc(Cc3cn4ccccc4[nH+]3)n2)cc1 ZINC000012579292 564059989 /nfs/dbraw/zinc/05/99/89/564059989.db2.gz UWDWPHQVQPRZJN-UHFFFAOYSA-N 1 2 336.376 3.957 50 5 EHBALO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)Cc1nnc(-c2ccccc2)o1 ZINC000024862429 564034160 /nfs/dbraw/zinc/03/41/60/564034160.db2.gz UURNLMMKPIXEKO-ZDUSSCGKSA-N 1 2 338.367 3.838 50 5 EHBALO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)Cc1nnc(-c2ccccc2)o1 ZINC000024862429 564034161 /nfs/dbraw/zinc/03/41/61/564034161.db2.gz UURNLMMKPIXEKO-ZDUSSCGKSA-N 1 2 338.367 3.838 50 5 EHBALO O=[N+]([O-])c1cc(F)ccc1N1CCC[C@H](c2[nH]c3ccccc3[nH+]2)C1 ZINC000012525169 564058150 /nfs/dbraw/zinc/05/81/50/564058150.db2.gz JDKLFKMMNYSCNN-LBPRGKRZSA-N 1 2 340.358 3.994 50 5 EHBALO Cn1c(CCCNc2ccc([N+](=O)[O-])cc2F)[nH+]c2ccccc21 ZINC000072307702 216146051 /nfs/dbraw/zinc/14/60/51/216146051.db2.gz YNGCWNADFITGCI-UHFFFAOYSA-N 1 2 328.347 3.665 50 5 EHBALO O=[N+]([O-])c1ccc(Cl)cc1C[NH+]1CCN(c2ccccc2F)CC1 ZINC000055542937 132195728 /nfs/dbraw/zinc/19/57/28/132195728.db2.gz GTWXEUDIFYNRTB-UHFFFAOYSA-N 1 2 349.793 3.710 50 5 EHBALO Cc1csc(C[N@@H+](Cc2cccc([N+](=O)[O-])c2)C[C@H]2CCCO2)n1 ZINC000076006302 564114227 /nfs/dbraw/zinc/11/42/27/564114227.db2.gz STOKOHRMECYENT-MRXNPFEDSA-N 1 2 347.440 3.541 50 5 EHBALO Cc1csc(C[N@H+](Cc2cccc([N+](=O)[O-])c2)C[C@H]2CCCO2)n1 ZINC000076006302 564114228 /nfs/dbraw/zinc/11/42/28/564114228.db2.gz STOKOHRMECYENT-MRXNPFEDSA-N 1 2 347.440 3.541 50 5 EHBALO Cc1[nH+]c2ccccc2n1CCNc1ccc2ncccc2c1[N+](=O)[O-] ZINC000051427625 214093679 /nfs/dbraw/zinc/09/36/79/214093679.db2.gz VMCHDVOUVMKVLR-UHFFFAOYSA-N 1 2 347.378 3.913 50 5 EHBALO COc1ccc(-c2cn3cc(-c4cccc([N+](=O)[O-])c4)[nH+]c3n2C)cc1 ZINC000000819538 564035306 /nfs/dbraw/zinc/03/53/06/564035306.db2.gz ZWCJDHFGBRWEKJ-UHFFFAOYSA-N 1 2 348.362 3.924 50 5 EHBALO Cc1csc(C[N@@H+](Cc2cccc([N+](=O)[O-])c2)C[C@@H]2CCCO2)n1 ZINC000076006299 564114258 /nfs/dbraw/zinc/11/42/58/564114258.db2.gz STOKOHRMECYENT-INIZCTEOSA-N 1 2 347.440 3.541 50 5 EHBALO Cc1csc(C[N@H+](Cc2cccc([N+](=O)[O-])c2)C[C@@H]2CCCO2)n1 ZINC000076006299 564114259 /nfs/dbraw/zinc/11/42/59/564114259.db2.gz STOKOHRMECYENT-INIZCTEOSA-N 1 2 347.440 3.541 50 5 EHBALO Cc1cc(N2CCN(c3ccccc3[N+](=O)[O-])CC2)[nH+]c2ccccc12 ZINC000095349169 218283898 /nfs/dbraw/zinc/28/38/98/218283898.db2.gz RTWSZZLRVFMBGI-UHFFFAOYSA-N 1 2 348.406 3.778 50 5 EHBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)N1CCCC[C@@H]1c1[nH]cc[nH+]1 ZINC000175298730 563546280 /nfs/dbraw/zinc/54/62/80/563546280.db2.gz PIOCMFXHHZRSFT-GFCCVEGCSA-N 1 2 349.778 3.730 50 5 EHBALO O=[N+]([O-])c1ccc2[nH]c(C[NH+]3CCOCC3)c(-c3ccccc3)c2c1 ZINC000033317339 563973636 /nfs/dbraw/zinc/97/36/36/563973636.db2.gz ASZPMZXHOOPUJD-UHFFFAOYSA-N 1 2 337.379 3.575 50 5 EHBALO O=[N+]([O-])c1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1 ZINC000000285272 563990144 /nfs/dbraw/zinc/99/01/44/563990144.db2.gz LQCQTTGNHMJTHK-UHFFFAOYSA-N 1 2 345.830 3.566 50 5 EHBALO O=[N+]([O-])c1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1 ZINC000000285272 563990145 /nfs/dbraw/zinc/99/01/45/563990145.db2.gz LQCQTTGNHMJTHK-UHFFFAOYSA-N 1 2 345.830 3.566 50 5 EHBALO Cc1ccc(OCCn2c[nH+]c3cc(C)c(C)cc32)c([N+](=O)[O-])c1 ZINC000008708002 564166549 /nfs/dbraw/zinc/16/65/49/564166549.db2.gz HJZAWMSIBMQQJM-UHFFFAOYSA-N 1 2 325.368 3.949 50 5 EHBALO C[N@H+](CCOc1ccccc1Cl)Cc1csc([N+](=O)[O-])c1 ZINC000040149677 213272908 /nfs/dbraw/zinc/27/29/08/213272908.db2.gz DOJJNECHGBDEAG-UHFFFAOYSA-N 1 2 326.805 3.821 50 5 EHBALO C[N@@H+](CCOc1ccccc1Cl)Cc1csc([N+](=O)[O-])c1 ZINC000040149677 213272911 /nfs/dbraw/zinc/27/29/11/213272911.db2.gz DOJJNECHGBDEAG-UHFFFAOYSA-N 1 2 326.805 3.821 50 5 EHBALO Cc1cc2[nH+]cn(CC(=O)Nc3c(C)cccc3[N+](=O)[O-])c2cc1C ZINC000225561838 564149759 /nfs/dbraw/zinc/14/97/59/564149759.db2.gz RNLAQNZWIYUIKJ-UHFFFAOYSA-N 1 2 338.367 3.508 50 5 EHBALO O=[N+]([O-])c1cc(C[N@@H+]2CCC(C(F)(F)F)(C(F)(F)F)C2)cs1 ZINC000072287164 216119314 /nfs/dbraw/zinc/11/93/14/216119314.db2.gz SJKWZIOOSZXFIF-UHFFFAOYSA-N 1 2 348.268 3.973 50 5 EHBALO O=[N+]([O-])c1cc(C[N@H+]2CCC(C(F)(F)F)(C(F)(F)F)C2)cs1 ZINC000072287164 216119317 /nfs/dbraw/zinc/11/93/17/216119317.db2.gz SJKWZIOOSZXFIF-UHFFFAOYSA-N 1 2 348.268 3.973 50 5 EHBALO Cc1ccc([C@H](C)[NH2+]Cc2nnc(-c3cccs3)o2)cc1[N+](=O)[O-] ZINC000096492394 563955715 /nfs/dbraw/zinc/95/57/15/563955715.db2.gz IEPYFJDBRVMTMS-NSHDSACASA-N 1 2 344.396 3.866 50 5 EHBALO O=[N+]([O-])c1ccc(N2CCC[C@@H](c3[nH]c4ccccc4[nH+]3)C2)c(F)c1 ZINC000084583289 564068815 /nfs/dbraw/zinc/06/88/15/564068815.db2.gz FBAJYGCTRDWLRJ-GFCCVEGCSA-N 1 2 340.358 3.994 50 5 EHBALO C[C@@H](NC(=O)C[N@H+](C)[C@@H](C)c1cccc([N+](=O)[O-])c1)c1cccs1 ZINC000012856193 564075487 /nfs/dbraw/zinc/07/54/87/564075487.db2.gz IJBORVNMSYILKW-OLZOCXBDSA-N 1 2 347.440 3.527 50 5 EHBALO C[C@@H](NC(=O)C[N@@H+](C)[C@@H](C)c1cccc([N+](=O)[O-])c1)c1cccs1 ZINC000012856193 564075488 /nfs/dbraw/zinc/07/54/88/564075488.db2.gz IJBORVNMSYILKW-OLZOCXBDSA-N 1 2 347.440 3.527 50 5 EHBALO O=[N+]([O-])c1ccc(Cl)cc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000055543492 214328215 /nfs/dbraw/zinc/32/82/15/214328215.db2.gz CZWJDYLLKSPBKX-UHFFFAOYSA-N 1 2 331.803 3.570 50 5 EHBALO Cc1cc(N[C@@H]2COc3ccccc32)nc(-c2cccc([N+](=O)[O-])c2)[nH+]1 ZINC000058544989 214594614 /nfs/dbraw/zinc/59/46/14/214594614.db2.gz XMESHXWBDUJKIW-MRXNPFEDSA-N 1 2 348.362 3.906 50 5 EHBALO O=C(Nc1c2ccccc2[nH+]c2ccccc21)c1cccc([N+](=O)[O-])c1 ZINC000005234916 563523683 /nfs/dbraw/zinc/52/36/83/563523683.db2.gz AGIJGGLXZRFUNR-UHFFFAOYSA-N 1 2 343.342 3.970 50 5 EHBALO Cc1cccn2cc(COC(=O)c3ccc([N+](=O)[O-])cc3Cl)[nH+]c12 ZINC000012783005 564070115 /nfs/dbraw/zinc/07/01/15/564070115.db2.gz DHRFHISRZJTASD-UHFFFAOYSA-N 1 2 345.742 3.561 50 5 EHBALO Cn1cc[nH+]c1[C@@H](Nc1ccc(F)cc1[N+](=O)[O-])c1ccccc1 ZINC000012602413 564060468 /nfs/dbraw/zinc/06/04/68/564060468.db2.gz SAURGBGWUXGLIQ-INIZCTEOSA-N 1 2 326.331 3.669 50 5 EHBALO Nc1[nH+]c2c(c3c4cc(Br)ccc4oc(=O)c13)CCCC2 ZINC000020481170 212136822 /nfs/dbraw/zinc/13/68/22/212136822.db2.gz BVQIBJSEPUUHHZ-UHFFFAOYSA-N 1 2 345.196 3.565 50 5 EHBALO Cc1cccc(C)c1NC(=O)[C@H](C)[N@H+](C)Cc1ccccc1[N+](=O)[O-] ZINC000192639479 564092481 /nfs/dbraw/zinc/09/24/81/564092481.db2.gz HBNUCPKJRJMFAO-HNNXBMFYSA-N 1 2 341.411 3.671 50 5 EHBALO Cc1cccc(C)c1NC(=O)[C@H](C)[N@@H+](C)Cc1ccccc1[N+](=O)[O-] ZINC000192639479 564092482 /nfs/dbraw/zinc/09/24/82/564092482.db2.gz HBNUCPKJRJMFAO-HNNXBMFYSA-N 1 2 341.411 3.671 50 5 EHBALO C[C@H](c1ccc(F)c(F)c1)[N@H+](C)Cc1nc2cc([N+](=O)[O-])ccc2[nH]1 ZINC000096997630 564149056 /nfs/dbraw/zinc/14/90/56/564149056.db2.gz LQGLMUZCBMRFJN-SNVBAGLBSA-N 1 2 346.337 3.942 50 5 EHBALO C[C@H](c1ccc(F)c(F)c1)[N@@H+](C)Cc1nc2cc([N+](=O)[O-])ccc2[nH]1 ZINC000096997630 564149057 /nfs/dbraw/zinc/14/90/57/564149057.db2.gz LQGLMUZCBMRFJN-SNVBAGLBSA-N 1 2 346.337 3.942 50 5 EHBALO CC(=O)c1ccc(NCCCc2[nH]c3ccccc3[nH+]2)c([N+](=O)[O-])c1 ZINC000028625096 564151923 /nfs/dbraw/zinc/15/19/23/564151923.db2.gz CUCBTUVVKASRRO-UHFFFAOYSA-N 1 2 338.367 3.718 50 5 EHBALO C[C@@H]1C[NH+](C(C)(C)CNc2ccc([N+](=O)[O-])cc2Cl)C[C@@H](C)O1 ZINC000022357679 212293726 /nfs/dbraw/zinc/29/37/26/212293726.db2.gz AUUCCTGLHIIENJ-VXGBXAGGSA-N 1 2 341.839 3.548 50 5 EHBALO Cn1cc[nH+]c1[C@@H](Nc1ccc([N+](=O)[O-])cn1)c1ccc(Cl)cc1 ZINC000009313975 211065080 /nfs/dbraw/zinc/06/50/80/211065080.db2.gz BBYFOKYIEMTLLJ-HNNXBMFYSA-N 1 2 343.774 3.578 50 5 EHBALO CCc1ccc(NC(=O)N2CCCC[C@H]2c2[nH]cc[nH+]2)cc1[N+](=O)[O-] ZINC000095410246 218347275 /nfs/dbraw/zinc/34/72/75/218347275.db2.gz VXOGVMLDLOVYHV-AWEZNQCLSA-N 1 2 343.387 3.639 50 5 EHBALO Cc1ccc(NC(=O)[C@@H](c2cccc([N+](=O)[O-])c2)[NH+]2CCCC2)cc1 ZINC000075148770 564080841 /nfs/dbraw/zinc/08/08/41/564080841.db2.gz NEJRQWXYFSKFMY-GOSISDBHSA-N 1 2 339.395 3.679 50 5 EHBALO Cc1ccc(NC(=O)[C@H](c2cccc([N+](=O)[O-])c2)[NH+]2CCCC2)cc1 ZINC000075148774 564080844 /nfs/dbraw/zinc/08/08/44/564080844.db2.gz NEJRQWXYFSKFMY-SFHVURJKSA-N 1 2 339.395 3.679 50 5 EHBALO O=[N+]([O-])c1ccc(C[NH+]2CCN(c3ccccc3Cl)CC2)cc1 ZINC000058169387 564157866 /nfs/dbraw/zinc/15/78/66/564157866.db2.gz GSXOQXNVQIFYQH-UHFFFAOYSA-N 1 2 331.803 3.570 50 5 EHBALO O=[N+]([O-])c1ccc(NCCNc2ccc3ccccc3[nH+]2)c(F)c1 ZINC000058402390 564159002 /nfs/dbraw/zinc/15/90/02/564159002.db2.gz WWYQMGXWFKGKFD-UHFFFAOYSA-N 1 2 326.331 3.806 50 5 EHBALO Cc1ccccc1N1CC[NH+](Cc2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000055543478 132195682 /nfs/dbraw/zinc/19/56/82/132195682.db2.gz SNMNHTUIFFGWBL-UHFFFAOYSA-N 1 2 345.830 3.879 50 5 EHBALO O=[N+]([O-])c1cc(F)ccc1N1CCC[C@@H](c2[nH]c3ccccc3[nH+]2)C1 ZINC000012525168 564058121 /nfs/dbraw/zinc/05/81/21/564058121.db2.gz JDKLFKMMNYSCNN-GFCCVEGCSA-N 1 2 340.358 3.994 50 5 EHBALO O=C(Nc1ccc2c(c1)CCC2)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000014664900 564113074 /nfs/dbraw/zinc/11/30/74/564113074.db2.gz AZGYFYDYFPJCAG-UHFFFAOYSA-N 1 2 348.362 3.522 50 5 EHBALO O=[N+]([O-])c1ccc(NCc2ccc(-n3cc[nH+]c3)cc2)c2ncccc12 ZINC000066372332 215036557 /nfs/dbraw/zinc/03/65/57/215036557.db2.gz DACSITIBVMUNMY-UHFFFAOYSA-N 1 2 345.362 3.941 50 5 EHBALO Cc1ccc(C[N@H+](C)Cc2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1 ZINC000025917123 564066523 /nfs/dbraw/zinc/06/65/23/564066523.db2.gz PRTQJSJCBJOMOT-UHFFFAOYSA-N 1 2 338.367 3.585 50 5 EHBALO Cc1ccc(C[N@@H+](C)Cc2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1 ZINC000025917123 564066524 /nfs/dbraw/zinc/06/65/24/564066524.db2.gz PRTQJSJCBJOMOT-UHFFFAOYSA-N 1 2 338.367 3.585 50 5 EHBALO O=[N+]([O-])c1cc(Cl)ccc1Nc1ccc([NH+]2CCC(O)CC2)cc1 ZINC000058128611 564157697 /nfs/dbraw/zinc/15/76/97/564157697.db2.gz AAEYIISMAKEPJC-UHFFFAOYSA-N 1 2 347.802 3.953 50 5 EHBALO O=C(Nc1c2ccccc2[nH+]c2ccccc21)c1ccc([N+](=O)[O-])cc1 ZINC000003879109 210083876 /nfs/dbraw/zinc/08/38/76/210083876.db2.gz WRZIXPCITRZEJO-UHFFFAOYSA-N 1 2 343.342 3.970 50 5 EHBALO CCN(CC)c1ccc(Nc2ccc(C(C)=O)cc2[N+](=O)[O-])c[nH+]1 ZINC000040153723 213275197 /nfs/dbraw/zinc/27/51/97/213275197.db2.gz DVKIKRFERAUDDX-UHFFFAOYSA-N 1 2 328.372 3.782 50 5 EHBALO Cc1cccn2cc(COC(=O)c3cc([N+](=O)[O-])ccc3Cl)[nH+]c12 ZINC000012519821 211396192 /nfs/dbraw/zinc/39/61/92/211396192.db2.gz SICOIFORBSJBFJ-UHFFFAOYSA-N 1 2 345.742 3.561 50 5 EHBALO Cn1cc[nH+]c1[C@H](Nc1ccc([N+](=O)[O-])cn1)c1ccc(Cl)cc1 ZINC000009313974 211064583 /nfs/dbraw/zinc/06/45/83/211064583.db2.gz BBYFOKYIEMTLLJ-OAHLLOKOSA-N 1 2 343.774 3.578 50 5 EHBALO O=[N+]([O-])c1ccc(NCCc2[nH]c3ccc(F)cc3[nH+]2)c(Cl)c1 ZINC000075094564 564079966 /nfs/dbraw/zinc/07/99/66/564079966.db2.gz LOEOMILVPDFVNP-UHFFFAOYSA-N 1 2 334.738 3.918 50 5 EHBALO C[C@H]1C[NH+](C(C)(C)CNc2ccc([N+](=O)[O-])cc2Cl)C[C@H](C)O1 ZINC000022357683 212293706 /nfs/dbraw/zinc/29/37/06/212293706.db2.gz AUUCCTGLHIIENJ-RYUDHWBXSA-N 1 2 341.839 3.548 50 5 EHBALO O=[N+]([O-])c1ccc(C[NH+]2CCN(Cc3ccccc3Cl)CC2)cc1 ZINC000000445636 563999568 /nfs/dbraw/zinc/99/95/68/563999568.db2.gz WXVYJXBCGFWGOF-UHFFFAOYSA-N 1 2 345.830 3.566 50 5 EHBALO O=[N+]([O-])c1ccc(CN2CC[NH+](Cc3ccccc3Cl)CC2)cc1 ZINC000000445636 563999569 /nfs/dbraw/zinc/99/95/69/563999569.db2.gz WXVYJXBCGFWGOF-UHFFFAOYSA-N 1 2 345.830 3.566 50 5 EHBALO Cc1cc(C)c(NC(=O)CSc2ccccc2[N+](=O)[O-])c(C)[nH+]1 ZINC000096009475 564144662 /nfs/dbraw/zinc/14/46/62/564144662.db2.gz WJBTVZWTCIGQGV-UHFFFAOYSA-N 1 2 331.397 3.646 50 5 EHBALO O=[N+]([O-])c1cccc([C@H]2c3cccn3CCC[N@H+]2Cc2cccnc2)c1 ZINC000037522410 213153136 /nfs/dbraw/zinc/15/31/36/213153136.db2.gz FZQOULUSLRWQCR-FQEVSTJZSA-N 1 2 348.406 3.787 50 5 EHBALO O=[N+]([O-])c1cccc([C@H]2c3cccn3CCC[N@@H+]2Cc2cccnc2)c1 ZINC000037522410 213153139 /nfs/dbraw/zinc/15/31/39/213153139.db2.gz FZQOULUSLRWQCR-FQEVSTJZSA-N 1 2 348.406 3.787 50 5 EHBALO O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCC[C@@H](n2cc[nH+]c2)C1 ZINC000095349654 218283836 /nfs/dbraw/zinc/28/38/36/218283836.db2.gz USOPUJWEZHOCIN-GFCCVEGCSA-N 1 2 340.305 3.652 50 5 EHBALO COC(=O)c1ccc(C[N@H+](C)Cc2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000057607788 258061710 /nfs/dbraw/zinc/06/17/10/258061710.db2.gz LZVZAZXOONUXIT-UHFFFAOYSA-N 1 2 348.786 3.667 50 5 EHBALO COC(=O)c1ccc(C[N@@H+](C)Cc2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000057607788 258061712 /nfs/dbraw/zinc/06/17/12/258061712.db2.gz LZVZAZXOONUXIT-UHFFFAOYSA-N 1 2 348.786 3.667 50 5 EHBALO O=[N+]([O-])c1ccccc1C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000000446913 563999543 /nfs/dbraw/zinc/99/95/43/563999543.db2.gz RUWZXNJEPJDJKE-UHFFFAOYSA-N 1 2 345.830 3.566 50 5 EHBALO O=[N+]([O-])c1ccccc1CN1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000000446913 563999544 /nfs/dbraw/zinc/99/95/44/563999544.db2.gz RUWZXNJEPJDJKE-UHFFFAOYSA-N 1 2 345.830 3.566 50 5 EHBALO Cc1c(C)n(C[C@H]2CCCO2)c2nc(C)n3c4ccccc4[nH+]c3c12 ZINC000006665120 564095631 /nfs/dbraw/zinc/09/56/31/564095631.db2.gz KHFFKNZNKZZXPG-OAHLLOKOSA-N 1 2 334.423 3.941 50 5 EHBALO Cc1nc(C2([NH2+]Cc3cccc([N+](=O)[O-])c3C)CCCCCC2)no1 ZINC000095347305 218282859 /nfs/dbraw/zinc/28/28/59/218282859.db2.gz CEFKUOMFCSQIKA-UHFFFAOYSA-N 1 2 344.415 3.934 50 5 EHBALO O=c1oc2c(ccc3c2CN(c2cccc[nH+]2)CO3)c2ccccc21 ZINC000020566064 563859428 /nfs/dbraw/zinc/85/94/28/563859428.db2.gz CYKILEQPXOKOQW-UHFFFAOYSA-N 1 2 330.343 3.698 50 5 EHBALO C[NH+](C)/C=C\c1c(C=O)c2cc([N+](=O)[O-])ccc2n1Cc1ccccc1 ZINC000033301780 563973296 /nfs/dbraw/zinc/97/32/96/563973296.db2.gz PTZIZGXMRQIDNS-KHPPLWFESA-N 1 2 349.390 3.943 50 5 EHBALO O=[N+]([O-])c1cc(C[NH+]2CCN(c3ccccc3)CC2)ccc1Cl ZINC000055543251 214328827 /nfs/dbraw/zinc/32/88/27/214328827.db2.gz OTXLOANFBHEBII-UHFFFAOYSA-N 1 2 331.803 3.570 50 5 EHBALO Cc1ccccc1N1CC[NH+](Cc2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000055543610 132195746 /nfs/dbraw/zinc/19/57/46/132195746.db2.gz ZHDYGNUTIJSKQN-UHFFFAOYSA-N 1 2 345.830 3.879 50 5 EHBALO Cc1c2ccccc2nc2c(F)c(N3CC[NH+](C)CC3)c(F)c(F)c12 ZINC000004168853 563496789 /nfs/dbraw/zinc/49/67/89/563496789.db2.gz HUWSKUKVSSSWGK-UHFFFAOYSA-N 1 2 345.368 3.866 50 5 EHBALO O=[N+]([O-])c1c(F)cccc1NCc1ccc(Cn2cc[nH+]c2)cc1 ZINC000080948602 217344512 /nfs/dbraw/zinc/34/45/12/217344512.db2.gz BXEZBQPGHVAPIY-UHFFFAOYSA-N 1 2 326.331 3.591 50 5 EHBALO O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)N1CCCC[C@H]1c1[nH]cc[nH+]1 ZINC000175298752 563546277 /nfs/dbraw/zinc/54/62/77/563546277.db2.gz PIOCMFXHHZRSFT-LBPRGKRZSA-N 1 2 349.778 3.730 50 5 EHBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)Cc1nc(-c2cccs2)no1 ZINC000024862716 564034192 /nfs/dbraw/zinc/03/41/92/564034192.db2.gz UZBFINTZMJRSCR-LLVKDONJSA-N 1 2 344.396 3.899 50 5 EHBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)Cc1nc(-c2cccs2)no1 ZINC000024862716 564034193 /nfs/dbraw/zinc/03/41/93/564034193.db2.gz UZBFINTZMJRSCR-LLVKDONJSA-N 1 2 344.396 3.899 50 5 EHBALO C[NH+](C)c1ccc(Nc2c3ccccc3oc(=O)c2[N+](=O)[O-])cc1 ZINC000004132033 210127539 /nfs/dbraw/zinc/12/75/39/210127539.db2.gz ATFSMNNRUVJXKS-UHFFFAOYSA-N 1 2 325.324 3.511 50 5 EHBALO O=[N+]([O-])c1ccccc1C[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000055543903 132196205 /nfs/dbraw/zinc/19/62/05/132196205.db2.gz NSHBMXCUCKBXTP-UHFFFAOYSA-N 1 2 331.803 3.570 50 5 EHBALO Cc1[nH+]c2ccccc2n1CCCOC(=O)c1csc([N+](=O)[O-])c1 ZINC000064689721 564095431 /nfs/dbraw/zinc/09/54/31/564095431.db2.gz VRGUVPCQRVNKMW-UHFFFAOYSA-N 1 2 345.380 3.562 50 5 EHBALO O=[N+]([O-])c1c(F)cccc1N1CCC[C@H](c2[nH]c3ccccc3[nH+]2)C1 ZINC000040158249 132399030 /nfs/dbraw/zinc/39/90/30/132399030.db2.gz FTRUHXBEUARDPM-LBPRGKRZSA-N 1 2 340.358 3.994 50 5 EHBALO CC[N@H+](Cc1ccoc1)[C@@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000095430630 564140331 /nfs/dbraw/zinc/14/03/31/564140331.db2.gz MHUVPRPDIDAKFA-LBPRGKRZSA-N 1 2 342.355 3.821 50 5 EHBALO CC[N@@H+](Cc1ccoc1)[C@@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000095430630 564140332 /nfs/dbraw/zinc/14/03/32/564140332.db2.gz MHUVPRPDIDAKFA-LBPRGKRZSA-N 1 2 342.355 3.821 50 5 EHBALO