smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(=O)c2c(O)c(OC)c3c4c2c1c1c(OC)cc(=O)c2c(O)c(OC)c(c4c21)[C@H](C(C)=O)[C@](C)(O)C3 ZINC000003872867 552421110 /nfs/dbraw/zinc/42/11/10/552421110.db2.gz URTOHKHBNYPGQJ-SETSBSEESA-N 0 2 546.528 3.321 40 5 KGBBLN C[C@H]1O[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H](NC(=O)C(F)(F)F)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000005327874 552497104 /nfs/dbraw/zinc/49/71/04/552497104.db2.gz BEUSXTJFSNEHDV-CITFOPHVSA-N 0 2 541.391 3.067 40 5 KGBBLN C[C@@H]1O[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H](NC(=O)C(F)(F)F)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000005327875 552497184 /nfs/dbraw/zinc/49/71/84/552497184.db2.gz BEUSXTJFSNEHDV-MJQACMKBSA-N 0 2 541.391 3.067 40 5 KGBBLN C[C@H]1O[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H](NC(=O)C(F)(F)F)[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000005327877 552497096 /nfs/dbraw/zinc/49/70/96/552497096.db2.gz BEUSXTJFSNEHDV-QXNHNSEWSA-N 0 2 541.391 3.067 40 5 KGBBLN C[C@@H]1O[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H](NC(=O)C(F)(F)F)[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000005327879 552497226 /nfs/dbraw/zinc/49/72/26/552497226.db2.gz BEUSXTJFSNEHDV-HQKIHSOMSA-N 0 2 541.391 3.067 40 5 KGBBLN COc1cc(=O)c2c(O)c(OC)c3c4c2c1c1c(OC)cc(=O)c2c(O)c(OC)c(c4c21)[C@@H](C(C)=O)[C@@](C)(O)C3 ZINC000005722524 552507350 /nfs/dbraw/zinc/50/73/50/552507350.db2.gz BQJKVFXDDMQLBE-RNAHPLFWSA-N 0 2 546.528 3.321 40 5 biogenic,in-vitro KGBBLN CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(=O)/c(=C\c3cccc([N+](=O)[O-])c3O)sc2=N1 ZINC000043769658 554300000 /nfs/dbraw/zinc/30/00/00/554300000.db2.gz RPYGRNORFIQTQK-FGGAIWKESA-N 0 2 523.567 3.201 40 5 KGBBLN CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(=O)/c(=C\c3cccc([N+](=O)[O-])c3O)sc2=N1 ZINC000043769659 554300013 /nfs/dbraw/zinc/30/00/13/554300013.db2.gz RPYGRNORFIQTQK-VOSMRYOYSA-N 0 2 523.567 3.201 40 5 KGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000059418514 554394599 /nfs/dbraw/zinc/39/45/99/554394599.db2.gz NKKSGHZQWXGYIH-JAORQVBISA-N 0 2 511.581 3.134 40 5 KGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000059418515 554394653 /nfs/dbraw/zinc/39/46/53/554394653.db2.gz NKKSGHZQWXGYIH-JCAJYURWSA-N 0 2 511.581 3.134 40 5 KGBBLN COc1cc(NS(=O)(=O)c2ccc(N3C(=O)c4ccc([N+](=O)[O-])c5c([N+](=O)[O-])ccc(c45)C3=O)cc2)nc(OC)n1 ZINC000101140263 554652921 /nfs/dbraw/zinc/65/29/21/554652921.db2.gz SLXKICCAPBDZTO-UHFFFAOYSA-N 0 2 580.491 3.065 40 5 KGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000103629244 555458866 /nfs/dbraw/zinc/45/88/66/555458866.db2.gz VFSFZUMFCVGAAB-JZRHZWBPSA-N 0 2 604.435 3.192 40 5 KGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br ZINC000103629252 555458854 /nfs/dbraw/zinc/45/88/54/555458854.db2.gz VFSFZUMFCVGAAB-LIHBCPLWSA-N 0 2 604.435 3.192 40 5 KGBBLN COc1cc(=O)c2c(O)c(OC)c3c4c2c1c1c(OC)cc(=O)c2c(O)c(OC)c(c4c21)[C@@H](C(C)=O)[C@@](C)(O)C3 ZINC000103665649 555461627 /nfs/dbraw/zinc/46/16/27/555461627.db2.gz URTOHKHBNYPGQJ-RNAHPLFWSA-N 0 2 546.528 3.321 40 5 KGBBLN CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(=O)/c(=C/c3cc([N+](=O)[O-])ccc3O)sc2=N1 ZINC000103827031 555483002 /nfs/dbraw/zinc/48/30/02/555483002.db2.gz CIHVURZKUPYFQD-MFUBYVTQSA-N 0 2 553.593 3.210 40 5 KGBBLN CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(=O)/c(=C/c3cc([N+](=O)[O-])ccc3O)sc2=N1 ZINC000103827036 555483023 /nfs/dbraw/zinc/48/30/23/555483023.db2.gz CIHVURZKUPYFQD-RWTNITNYSA-N 0 2 553.593 3.210 40 5 KGBBLN CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(=O)/c(=C/c3ccc(O)c([N+](=O)[O-])c3)sc2=N1 ZINC000103827572 571362103 /nfs/dbraw/zinc/36/21/03/571362103.db2.gz DLGHCAUXYJGDFV-MFUBYVTQSA-N 0 2 553.593 3.210 40 5 KGBBLN CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(=O)/c(=C/c3ccc(O)c([N+](=O)[O-])c3)sc2=N1 ZINC000103827575 571362050 /nfs/dbraw/zinc/36/20/50/571362050.db2.gz DLGHCAUXYJGDFV-RWTNITNYSA-N 0 2 553.593 3.210 40 5 KGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1OC ZINC000105496898 571405178 /nfs/dbraw/zinc/40/51/78/571405178.db2.gz BHOODZVWHSFZML-WQLLJXGDSA-N 0 2 604.435 3.192 40 5 KGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OC)cc1OC ZINC000105496901 571405184 /nfs/dbraw/zinc/40/51/84/571405184.db2.gz BHOODZVWHSFZML-YOGOOIESSA-N 0 2 604.435 3.192 40 5 KGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000105497444 571405522 /nfs/dbraw/zinc/40/55/22/571405522.db2.gz APPLRHWSNOWONM-WQLLJXGDSA-N 0 2 604.435 3.192 40 5 KGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000105497447 571405510 /nfs/dbraw/zinc/40/55/10/571405510.db2.gz APPLRHWSNOWONM-YOGOOIESSA-N 0 2 604.435 3.192 40 5 KGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000105497894 571405650 /nfs/dbraw/zinc/40/56/50/571405650.db2.gz LKMJRXVNZJUFAY-BYHQVZLYSA-N 0 2 604.435 3.192 40 5 KGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000105497897 571405638 /nfs/dbraw/zinc/40/56/38/571405638.db2.gz LKMJRXVNZJUFAY-LYFUXTGPSA-N 0 2 604.435 3.192 40 5 KGBBLN Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2Br)n1C ZINC000106106922 571411379 /nfs/dbraw/zinc/41/13/79/571411379.db2.gz RXRUMKGTULZVMW-UHFFFAOYSA-N 0 2 519.381 3.455 40 5 KGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000109679552 571429807 /nfs/dbraw/zinc/42/98/07/571429807.db2.gz DYGLOCXSBJRYHL-DKOMQPSQSA-N 0 2 553.593 3.208 40 5 KGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000109679560 571429872 /nfs/dbraw/zinc/42/98/72/571429872.db2.gz DYGLOCXSBJRYHL-IZBTWGKQSA-N 0 2 553.593 3.208 40 5 KGBBLN O=C(Nc1nnc(CCOCCc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])s2)s1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000195783491 1059554222 /nfs/dbraw/zinc/55/42/22/1059554222.db2.gz KOBBFKKVXBLMAV-UHFFFAOYSA-N 0 2 660.563 3.329 40 5 KGBBLN O=C(Nc1nnc(CCOCCOCCc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])s2)s1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000253567678 572300345 /nfs/dbraw/zinc/30/03/45/572300345.db2.gz KIOHYCUFRZHVGG-UHFFFAOYSA-N 0 2 704.616 3.345 40 5 KGBBLN COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)C(=O)[O-])n2)c1 ZINC000408634044 572290997 /nfs/dbraw/zinc/29/09/97/572290997.db2.gz RIPQJZRSUFXDNH-FYJGNVAPSA-N 0 2 526.575 3.367 40 5 KGBBLN O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(OC(=O)c2ccc(Br)cc2)cc1 ZINC000408637967 572294716 /nfs/dbraw/zinc/29/47/16/572294716.db2.gz OLXSNFIZZNPZFS-GOSISDBHSA-N 0 2 610.373 3.496 40 5 KGBBLN O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(OC(=O)c2ccc(Br)cc2)cc1 ZINC000408637968 572294711 /nfs/dbraw/zinc/29/47/11/572294711.db2.gz OLXSNFIZZNPZFS-SFHVURJKSA-N 0 2 610.373 3.496 40 5 KGBBLN Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N(NC(=O)c4ccccc4[N+](=O)[O-])C3)cc2)cc1 ZINC000408638904 572295445 /nfs/dbraw/zinc/29/54/45/572295445.db2.gz UYOCZGFQLNQZOL-FQEVSTJZSA-N 0 2 545.504 3.042 40 5 KGBBLN Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N(NC(=O)c4ccccc4[N+](=O)[O-])C3)cc2)cc1 ZINC000408638905 572295458 /nfs/dbraw/zinc/29/54/58/572295458.db2.gz UYOCZGFQLNQZOL-HXUWFJFHSA-N 0 2 545.504 3.042 40 5 KGBBLN O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000408639506 572295867 /nfs/dbraw/zinc/29/58/67/572295867.db2.gz XZOLETRTFVPISW-KRWDZBQOSA-N 0 2 548.464 3.215 40 5 KGBBLN O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000408639507 572295872 /nfs/dbraw/zinc/29/58/72/572295872.db2.gz XZOLETRTFVPISW-QGZVFWFLSA-N 0 2 548.464 3.215 40 5 KGBBLN O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)Nc1ccc(Oc2ccccc2)cc1 ZINC000408660595 572308486 /nfs/dbraw/zinc/30/84/86/572308486.db2.gz USYANDOGZRLOOD-KRWDZBQOSA-N 0 2 518.482 3.062 40 5 KGBBLN O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)Nc1ccc(Oc2ccccc2)cc1 ZINC000408660597 572308438 /nfs/dbraw/zinc/30/84/38/572308438.db2.gz USYANDOGZRLOOD-QGZVFWFLSA-N 0 2 518.482 3.062 40 5 KGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1 ZINC000408733875 1059713372 /nfs/dbraw/zinc/71/33/72/1059713372.db2.gz BSNQDSPBWVVQHV-MFUBYVTQSA-N 0 2 553.593 3.210 40 5 KGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1 ZINC000408733876 1059713526 /nfs/dbraw/zinc/71/35/26/1059713526.db2.gz BSNQDSPBWVVQHV-RWTNITNYSA-N 0 2 553.593 3.210 40 5 KGBBLN COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])ccc4O)c(=O)n32)c1 ZINC000408769935 1059021666 /nfs/dbraw/zinc/02/16/66/1059021666.db2.gz QUXKTRGDNTZXDN-GJFKPFFXSA-N 0 2 542.573 3.496 40 5 KGBBLN COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])ccc4O)c(=O)n32)c1 ZINC000408769936 1059726064 /nfs/dbraw/zinc/72/60/64/1059726064.db2.gz QUXKTRGDNTZXDN-LWUPDDLQSA-N 0 2 542.573 3.496 40 5 KGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br ZINC000408770222 1059726022 /nfs/dbraw/zinc/72/60/22/1059726022.db2.gz UWBMFXUJAKSYKB-JZRHZWBPSA-N 0 2 604.435 3.192 40 5 KGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br ZINC000408770223 1059726112 /nfs/dbraw/zinc/72/61/12/1059726112.db2.gz UWBMFXUJAKSYKB-LIHBCPLWSA-N 0 2 604.435 3.192 40 5 KGBBLN COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(O)c([N+](=O)[O-])c4)c(=O)n32)c1 ZINC000408770595 1059722879 /nfs/dbraw/zinc/72/28/79/1059722879.db2.gz ZJIBYAQSHDFMCO-CBYYHRJHSA-N 0 2 542.573 3.496 40 5 KGBBLN COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(O)c([N+](=O)[O-])c4)c(=O)n32)c1 ZINC000408770596 1059723000 /nfs/dbraw/zinc/72/30/00/1059723000.db2.gz ZJIBYAQSHDFMCO-PNZYDNNZSA-N 0 2 542.573 3.496 40 5 KGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000408825337 1059736941 /nfs/dbraw/zinc/73/69/41/1059736941.db2.gz RXYDSMSVYQEXAH-FJWZAKCXSA-N 0 2 523.567 3.199 40 5 KGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000408825343 1059736902 /nfs/dbraw/zinc/73/69/02/1059736902.db2.gz RXYDSMSVYQEXAH-RQLGBQGVSA-N 0 2 523.567 3.199 40 5 KGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 ZINC000408845764 1059741297 /nfs/dbraw/zinc/74/12/97/1059741297.db2.gz LKYUAIQYDQDFGN-QCHPHUCNSA-N 0 2 523.567 3.199 40 5 KGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 ZINC000408845768 1059741411 /nfs/dbraw/zinc/74/14/11/1059741411.db2.gz LKYUAIQYDQDFGN-VZIOXZNFSA-N 0 2 523.567 3.199 40 5 KGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 ZINC000408850285 1059746157 /nfs/dbraw/zinc/74/61/57/1059746157.db2.gz KHHVWNJNOAGSNS-QCHPHUCNSA-N 0 2 523.567 3.199 40 5 KGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 ZINC000408850286 1059027568 /nfs/dbraw/zinc/02/75/68/1059027568.db2.gz KHHVWNJNOAGSNS-VZIOXZNFSA-N 0 2 523.567 3.199 40 5 KGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000408939188 1059780181 /nfs/dbraw/zinc/78/01/81/1059780181.db2.gz MYUXZIMORLRNPB-QCHPHUCNSA-N 0 2 523.567 3.199 40 5 KGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000408939192 1059780035 /nfs/dbraw/zinc/78/00/35/1059780035.db2.gz MYUXZIMORLRNPB-VZIOXZNFSA-N 0 2 523.567 3.199 40 5 KGBBLN CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc([N+](=O)[O-])ccc4O)c(=O)n32)cc1 ZINC000409033917 1059830939 /nfs/dbraw/zinc/83/09/39/1059830939.db2.gz MQXXODRBLNSLIB-FJWZAKCXSA-N 0 2 523.567 3.199 40 5 KGBBLN CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc([N+](=O)[O-])ccc4O)c(=O)n32)cc1 ZINC000409033920 1059830889 /nfs/dbraw/zinc/83/08/89/1059830889.db2.gz MQXXODRBLNSLIB-RQLGBQGVSA-N 0 2 523.567 3.199 40 5 KGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409048878 1059847231 /nfs/dbraw/zinc/84/72/31/1059847231.db2.gz PIOLADUKZZRGHC-JGTYQCAFSA-N 0 2 553.593 3.208 40 5 KGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000409048881 1059055488 /nfs/dbraw/zinc/05/54/88/1059055488.db2.gz PIOLADUKZZRGHC-LYRGBEMXSA-N 0 2 553.593 3.208 40 5 KGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1 ZINC000409078268 1059860200 /nfs/dbraw/zinc/86/02/00/1059860200.db2.gz HFKLFVGXVRENQV-MRCZTLKWSA-N 0 2 574.409 3.183 40 5 KGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1 ZINC000409078270 1059860142 /nfs/dbraw/zinc/86/01/42/1059860142.db2.gz HFKLFVGXVRENQV-ZNQKWNQWSA-N 0 2 574.409 3.183 40 5 KGBBLN COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc([N+](=O)[O-])ccc4O)c(=O)n32)cc1 ZINC000409084699 1059861368 /nfs/dbraw/zinc/86/13/68/1059861368.db2.gz XFTZLMOMIPHROR-XSZPGNIMSA-N 0 2 542.573 3.496 40 5 KGBBLN COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc([N+](=O)[O-])ccc4O)c(=O)n32)cc1 ZINC000409084706 1059862148 /nfs/dbraw/zinc/86/21/48/1059862148.db2.gz XFTZLMOMIPHROR-XXMKCSCWSA-N 0 2 542.573 3.496 40 5 KGBBLN CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000409096118 1059865057 /nfs/dbraw/zinc/86/50/57/1059865057.db2.gz FKSIQTCVFJJGQE-IMEWXKHHSA-N 0 2 527.002 3.371 40 5 KGBBLN CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000409096124 1059865165 /nfs/dbraw/zinc/86/51/65/1059865165.db2.gz FKSIQTCVFJJGQE-WVWKGNOCSA-N 0 2 527.002 3.371 40 5 KGBBLN CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)n1C ZINC000409142744 1059892700 /nfs/dbraw/zinc/89/27/00/1059892700.db2.gz AWYAFOIVOUCJJU-IBGZPJMESA-N 0 2 529.535 3.195 40 5 KGBBLN CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)n1C ZINC000409142748 1059892447 /nfs/dbraw/zinc/89/24/47/1059892447.db2.gz AWYAFOIVOUCJJU-LJQANCHMSA-N 0 2 529.535 3.195 40 5 KGBBLN CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)n[nH]1 ZINC000409152347 1059061344 /nfs/dbraw/zinc/06/13/44/1059061344.db2.gz FAHZAHKJORQCHU-GOSISDBHSA-N 0 2 515.508 3.185 40 5 KGBBLN CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)n[nH]1 ZINC000409152351 1059900414 /nfs/dbraw/zinc/90/04/14/1059900414.db2.gz FAHZAHKJORQCHU-SFHVURJKSA-N 0 2 515.508 3.185 40 5 KGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(Br)cc1 ZINC000409336518 1059069393 /nfs/dbraw/zinc/06/93/93/1059069393.db2.gz ORILHZGCBFUZNG-OLROSQPISA-N 0 2 544.383 3.175 40 5 KGBBLN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(Br)cc1 ZINC000409336520 1059957408 /nfs/dbraw/zinc/95/74/08/1059957408.db2.gz ORILHZGCBFUZNG-ZMUHTPIZSA-N 0 2 544.383 3.175 40 5 KGBBLN