smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1nn(-c2ccccc2)c2c(O)n(-c3ccc([N+](=O)[O-])cc3)c(O)c12)c1ccc(Br)cc1 ZINC000004292729 552456962 /nfs/dbraw/zinc/45/69/62/552456962.db2.gz ZNHIMTIUPMNVBA-FPOVZHCZSA-N 0 1 519.311 3.974 40 5 KHBBMN CCOC(=O)c1ccc(NC(=O)N2Cc3[nH]cnc3C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1 ZINC000015707204 553534477 /nfs/dbraw/zinc/53/44/77/553534477.db2.gz AFQXRRNTIIWTBU-FQEVSTJZSA-N 0 1 503.475 3.876 40 5 biogenic,in-vitro KHBBMN Cc1ccc2c(c1)[C@@]1(C(=O)N2)N2CCC[C@@H]2[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12 ZINC000016020777 553550947 /nfs/dbraw/zinc/55/09/47/553550947.db2.gz WDALTZNCUKCDTI-ZTUYAXTRSA-N 0 1 508.534 3.918 40 5 KHBBMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)c1 ZINC000020060736 553672450 /nfs/dbraw/zinc/67/24/50/553672450.db2.gz BGVWQRARSXLDLC-UHFFFAOYSA-N 0 1 502.461 3.573 40 5 KHBBMN O=c1[nH]c2c(s1)[C@H](c1cc([N+](=O)[O-])ccc1O)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]1S2 ZINC000029748850 553850059 /nfs/dbraw/zinc/85/00/59/553850059.db2.gz ROPMVOJUVKXNRS-YCPHGPKFSA-N 0 1 534.369 3.609 40 5 KHBBMN O=c1[nH]c2c(s1)[C@@H](c1cc([N+](=O)[O-])ccc1O)[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]1S2 ZINC000029748853 553850220 /nfs/dbraw/zinc/85/02/20/553850220.db2.gz ROPMVOJUVKXNRS-DZKIICNBSA-N 0 1 534.369 3.609 40 5 KHBBMN O=C(COc1ccccc1[N+](=O)[O-])NC(=S)Nc1cc(Br)c(O)c(Br)c1 ZINC000032116367 553864722 /nfs/dbraw/zinc/86/47/22/553864722.db2.gz HBVRDQTVMGNHES-UHFFFAOYSA-N 0 1 505.144 3.717 40 5 KHBBMN COc1ccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1[N+](=O)[O-] ZINC000032116630 553864991 /nfs/dbraw/zinc/86/49/91/553864991.db2.gz KTHZNSPQUTUVGQ-UHFFFAOYSA-N 0 1 505.144 3.961 40 5 KHBBMN O=C(COc1ccc([N+](=O)[O-])cc1)NC(=S)Nc1cc(Br)c(O)c(Br)c1 ZINC000032116782 553865356 /nfs/dbraw/zinc/86/53/56/553865356.db2.gz KUGNJJPTTGYNMZ-UHFFFAOYSA-N 0 1 505.144 3.717 40 5 KHBBMN COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1 ZINC000057313714 554354334 /nfs/dbraw/zinc/35/43/34/554354334.db2.gz JZJJKSLUXRGKRT-UHFFFAOYSA-N 0 1 523.571 3.520 40 5 KHBBMN O=[N+]([O-])c1ccc(N(CCO)S(=O)(=O)c2ccc(Cl)cc2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000059663341 554421547 /nfs/dbraw/zinc/42/15/47/554421547.db2.gz JPZHZCZCTGJQJK-UHFFFAOYSA-N 0 1 546.410 3.890 40 5 KHBBMN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 ZINC000059923513 554473524 /nfs/dbraw/zinc/47/35/24/554473524.db2.gz MDVVYIQFCSGTPF-UHFFFAOYSA-N 0 1 567.605 3.625 40 5 KHBBMN COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000060028355 554492556 /nfs/dbraw/zinc/49/25/56/554492556.db2.gz JLPKNRYMWNWSPH-UHFFFAOYSA-N 0 1 611.658 3.942 40 5 KHBBMN COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000060028580 554493738 /nfs/dbraw/zinc/49/37/38/554493738.db2.gz URRLSPDXOGGXAM-UHFFFAOYSA-N 0 1 611.658 3.942 40 5 KHBBMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccccc3)cc2)n1 ZINC000060028609 554494059 /nfs/dbraw/zinc/49/40/59/554494059.db2.gz DYEVHUVGUBWEHB-UHFFFAOYSA-N 0 1 596.647 3.636 40 5 KHBBMN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000060028789 554495702 /nfs/dbraw/zinc/49/57/02/554495702.db2.gz UQBODEPTIBIESG-UHFFFAOYSA-N 0 1 567.605 3.625 40 5 KHBBMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc([N+](=O)[O-])c3)S(=O)(=O)c3ccccc3)cc2)n1 ZINC000060059954 554498230 /nfs/dbraw/zinc/49/82/30/554498230.db2.gz CYRGGIZDFGEFBR-UHFFFAOYSA-N 0 1 596.647 3.636 40 5 KHBBMN Cc1ccc2c(c1)[C@@]1(C(=O)N2)N2CCC[C@@H]2[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 ZINC000064019331 554510295 /nfs/dbraw/zinc/51/02/95/554510295.db2.gz WDALTZNCUKCDTI-MVJSRWOSSA-N 0 1 508.534 3.918 40 5 KHBBMN O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000100311367 554301021 /nfs/dbraw/zinc/30/10/21/554301021.db2.gz YXNZNQAJIVAXAO-UHFFFAOYSA-N 0 1 520.115 3.860 40 5 KHBBMN O=C(c1nn(-c2ccccc2)c2c(O)n(-c3ccc([N+](=O)[O-])cc3)c(O)c12)c1ccc(Br)cc1 ZINC000100354590 554334025 /nfs/dbraw/zinc/33/40/25/554334025.db2.gz ZNHIMTIUPMNVBA-TZIWHRDSSA-N 0 1 519.311 3.974 40 5 KHBBMN O=C(c1nn(-c2ccccc2)c2c(O)n(-c3ccc([N+](=O)[O-])cc3)c(O)c12)c1ccc(Br)cc1 ZINC000100354592 554333964 /nfs/dbraw/zinc/33/39/64/554333964.db2.gz ZNHIMTIUPMNVBA-CTNGQTDRSA-N 0 1 519.311 3.974 40 5 KHBBMN O=C(c1nn(-c2ccccc2)c2c(O)n(-c3ccc([N+](=O)[O-])cc3)c(O)c12)c1ccc(Br)cc1 ZINC000100354595 554333930 /nfs/dbraw/zinc/33/39/30/554333930.db2.gz ZNHIMTIUPMNVBA-PZJWPPBQSA-N 0 1 519.311 3.974 40 5 KHBBMN O=c1[nH]c2c(s1)[C@@H](c1cc([N+](=O)[O-])ccc1O)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]1S2 ZINC000100843627 554490577 /nfs/dbraw/zinc/49/05/77/554490577.db2.gz ROPMVOJUVKXNRS-LZWOXQAQSA-N 0 1 534.369 3.609 40 5 KHBBMN O=c1[nH]c2c(s1)[C@H](c1cc([N+](=O)[O-])ccc1O)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]1S2 ZINC000100843630 554490572 /nfs/dbraw/zinc/49/05/72/554490572.db2.gz ROPMVOJUVKXNRS-FMKPAKJESA-N 0 1 534.369 3.609 40 5 KHBBMN CCOC(=O)[C@H]1C([O-])=NC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102099366 554881218 /nfs/dbraw/zinc/88/12/18/554881218.db2.gz YTNAWUIALDLEOA-FTJBHMTQSA-N 0 1 541.608 3.708 40 5 KHBBMN CCOC(=O)[C@@H]1C([O-])=NC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102099372 554881184 /nfs/dbraw/zinc/88/11/84/554881184.db2.gz YTNAWUIALDLEOA-UIOOFZCWSA-N 0 1 541.608 3.708 40 5 KHBBMN CCOC(=O)[C@H]1C([O-])=NC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102099376 554881199 /nfs/dbraw/zinc/88/11/99/554881199.db2.gz YTNAWUIALDLEOA-CLJLJLNGSA-N 0 1 541.608 3.708 40 5 KHBBMN CCOC(=O)[C@@H]1C([O-])=NC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102099380 554881208 /nfs/dbraw/zinc/88/12/08/554881208.db2.gz YTNAWUIALDLEOA-IZZNHLLZSA-N 0 1 541.608 3.708 40 5 KHBBMN CCOC(=O)[C@H]1C([O-])=NC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102244380 554903400 /nfs/dbraw/zinc/90/34/00/554903400.db2.gz FXGUWANYFSWDBT-FTJBHMTQSA-N 0 1 541.608 3.708 40 5 KHBBMN CCOC(=O)[C@@H]1C([O-])=NC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102244386 554903469 /nfs/dbraw/zinc/90/34/69/554903469.db2.gz FXGUWANYFSWDBT-UIOOFZCWSA-N 0 1 541.608 3.708 40 5 KHBBMN CCOC(=O)[C@H]1C([O-])=NC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102244389 554903379 /nfs/dbraw/zinc/90/33/79/554903379.db2.gz FXGUWANYFSWDBT-CLJLJLNGSA-N 0 1 541.608 3.708 40 5 KHBBMN CCOC(=O)[C@@H]1C([O-])=NC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=[NH+][C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102244393 554903372 /nfs/dbraw/zinc/90/33/72/554903372.db2.gz FXGUWANYFSWDBT-IZZNHLLZSA-N 0 1 541.608 3.708 40 5 KHBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000103789732 555479372 /nfs/dbraw/zinc/47/93/72/555479372.db2.gz DJGWDUQAUFIQPO-QCHPHUCNSA-N 0 1 537.594 3.544 40 5 KHBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000103789735 555479375 /nfs/dbraw/zinc/47/93/75/555479375.db2.gz DJGWDUQAUFIQPO-VZIOXZNFSA-N 0 1 537.594 3.544 40 5 KHBBMN COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C\c4cc(OC)c(O)c([N+](=O)[O-])c4)c(=O)n31)c1ccccc1CC2 ZINC000104655482 571383653 /nfs/dbraw/zinc/38/36/53/571383653.db2.gz XKGBLJOOJYOJTH-LMSRTUJASA-N 0 1 541.585 3.950 40 5 KHBBMN COc1ccccc1[C@H]1C2=C(N=c3s/c(=C\c4cc(OC)c(O)c([N+](=O)[O-])c4)c(=O)n31)c1ccccc1CC2 ZINC000104655486 571383639 /nfs/dbraw/zinc/38/36/39/571383639.db2.gz XKGBLJOOJYOJTH-RISWYLRJSA-N 0 1 541.585 3.950 40 5 KHBBMN O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000105311153 571396688 /nfs/dbraw/zinc/39/66/88/571396688.db2.gz BIQIDVYAYWZVPS-UHFFFAOYSA-N 0 1 560.224 3.789 40 5 KHBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000105500228 571406371 /nfs/dbraw/zinc/40/63/71/571406371.db2.gz CHUVRXWWUJHLIJ-GLSAMTQTSA-N 0 1 575.599 3.583 40 5 KHBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000105500230 571406364 /nfs/dbraw/zinc/40/63/64/571406364.db2.gz CHUVRXWWUJHLIJ-WDONWYDGSA-N 0 1 575.599 3.583 40 5 KHBBMN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)c1 ZINC000107770063 571421168 /nfs/dbraw/zinc/42/11/68/571421168.db2.gz UQJSXAYNYPYIAU-UHFFFAOYSA-N 0 1 512.363 3.959 40 5 KHBBMN O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000112242640 571435280 /nfs/dbraw/zinc/43/52/80/571435280.db2.gz RZSXQGTYYKTJOJ-UHFFFAOYSA-N 0 1 560.224 3.789 40 5 KHBBMN COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc([N+](=O)[O-])c1O ZINC000142854722 571456205 /nfs/dbraw/zinc/45/62/05/571456205.db2.gz PAAINQNZWYXLQK-GJFKPFFXSA-N 0 1 511.559 3.941 40 5 KHBBMN COc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc([N+](=O)[O-])c1O ZINC000142854957 571456212 /nfs/dbraw/zinc/45/62/12/571456212.db2.gz PAAINQNZWYXLQK-LWUPDDLQSA-N 0 1 511.559 3.941 40 5 KHBBMN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 ZINC000215989857 571590817 /nfs/dbraw/zinc/59/08/17/571590817.db2.gz WZGHDGDUGGVJIW-UHFFFAOYSA-N 0 1 567.605 3.625 40 5 KHBBMN O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000215990602 571590902 /nfs/dbraw/zinc/59/09/02/571590902.db2.gz QHIDWHCTDQVHMZ-UHFFFAOYSA-N 0 1 567.605 3.625 40 5 KHBBMN COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000216206692 571593402 /nfs/dbraw/zinc/59/34/02/571593402.db2.gz CDDSHFUDNGGACR-UHFFFAOYSA-N 0 1 647.091 3.990 40 5 KHBBMN COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000216227602 571593594 /nfs/dbraw/zinc/59/35/94/571593594.db2.gz HUVAAJDSEIMIOP-UHFFFAOYSA-N 0 1 626.673 3.645 40 5 KHBBMN COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000216454234 571596318 /nfs/dbraw/zinc/59/63/18/571596318.db2.gz HNYSMABEIHMDPJ-UHFFFAOYSA-N 0 1 640.700 3.953 40 5 KHBBMN CCOc1cc([C@@H]2Nc3ccc(Br)cc3-c3c(=O)[n-]c(SCC)n[n+]32)cc([N+](=O)[O-])c1O ZINC000261365204 572107229 /nfs/dbraw/zinc/10/72/29/572107229.db2.gz QSNDPRMCQINWPF-GOSISDBHSA-O 0 1 521.373 3.996 40 5 KHBBMN CCOc1cc([C@H]2Nc3ccc(Br)cc3-c3c(=O)[n-]c(SCC)n[n+]32)cc([N+](=O)[O-])c1O ZINC000261365205 572107822 /nfs/dbraw/zinc/10/78/22/572107822.db2.gz QSNDPRMCQINWPF-SFHVURJKSA-O 0 1 521.373 3.996 40 5 KHBBMN COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1 ZINC000408576216 572261164 /nfs/dbraw/zinc/26/11/64/572261164.db2.gz WEABUSTVNILCQB-UHFFFAOYSA-N 0 1 523.571 3.520 40 5 KHBBMN COc1ccc(NS(=O)(=O)c2ccc([N-]S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc2)c(OC)c1 ZINC000408705917 1066548651 /nfs/dbraw/zinc/54/86/51/1066548651.db2.gz QGYLFECBNHXTHI-UHFFFAOYSA-N 0 1 507.546 3.522 40 5 KHBBMN CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3cc(Cl)cc(Cl)c3O)sc2=N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000408729246 1066561759 /nfs/dbraw/zinc/56/17/59/1066561759.db2.gz ARLYMJWOYLSZFH-IISPMBILSA-N 0 1 534.377 3.828 40 5 KHBBMN CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3cc(Cl)cc(Cl)c3O)sc2=N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000408729250 1066561536 /nfs/dbraw/zinc/56/15/36/1066561536.db2.gz ARLYMJWOYLSZFH-VZZQTLFRSA-N 0 1 534.377 3.828 40 5 KHBBMN CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3cc(Cl)cc(Cl)c3O)sc2=N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000408732190 1066560063 /nfs/dbraw/zinc/56/00/63/1066560063.db2.gz PCGAULWXJKUJMO-IISPMBILSA-N 0 1 534.377 3.828 40 5 KHBBMN CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3cc(Cl)cc(Cl)c3O)sc2=N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000408732191 1066560232 /nfs/dbraw/zinc/56/02/32/1066560232.db2.gz PCGAULWXJKUJMO-VZZQTLFRSA-N 0 1 534.377 3.828 40 5 KHBBMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000408751630 1066566923 /nfs/dbraw/zinc/56/69/23/1066566923.db2.gz ARLQOJVNVBUFKU-KLKBWYFJSA-N 0 1 617.636 3.575 40 5 KHBBMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000408751631 1066567071 /nfs/dbraw/zinc/56/70/71/1066567071.db2.gz ARLQOJVNVBUFKU-LKWZWFHSSA-N 0 1 617.636 3.575 40 5 KHBBMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1 ZINC000408755774 1066565198 /nfs/dbraw/zinc/56/51/98/1066565198.db2.gz MVRJBQLXBIGSGE-GJISQHIDSA-N 0 1 557.584 3.558 40 5 KHBBMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1 ZINC000408755780 1066565784 /nfs/dbraw/zinc/56/57/84/1066565784.db2.gz MVRJBQLXBIGSGE-YVVITCHPSA-N 0 1 557.584 3.558 40 5 KHBBMN COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cc(OC)c(O)c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1 ZINC000408755973 1066565411 /nfs/dbraw/zinc/56/54/11/1066565411.db2.gz GQQAEVKWVAEOJS-LMSRTUJASA-N 0 1 541.585 3.950 40 5 KHBBMN COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5cc(OC)c(O)c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1 ZINC000408755979 1066565388 /nfs/dbraw/zinc/56/53/88/1066565388.db2.gz GQQAEVKWVAEOJS-RISWYLRJSA-N 0 1 541.585 3.950 40 5 KHBBMN COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5cc(OC)c(O)c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1OC ZINC000408756974 1066564603 /nfs/dbraw/zinc/56/46/03/1066564603.db2.gz KYLGROVYXJGJBL-IYVASWNSSA-N 0 1 571.611 3.958 40 5 KHBBMN COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cc(OC)c(O)c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1OC ZINC000408756979 1066564587 /nfs/dbraw/zinc/56/45/87/1066564587.db2.gz KYLGROVYXJGJBL-ORVZPOCUSA-N 0 1 571.611 3.958 40 5 KHBBMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000408763497 1066570669 /nfs/dbraw/zinc/57/06/69/1066570669.db2.gz PGYMPMOWMBLPKQ-HZHYMEEXSA-N 0 1 587.610 3.567 40 5 KHBBMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000408763501 1066211155 /nfs/dbraw/zinc/21/11/55/1066211155.db2.gz PGYMPMOWMBLPKQ-VFHYMGCCSA-N 0 1 587.610 3.567 40 5 KHBBMN COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(OC)c(O)c([N+](=O)[O-])c4)c(=O)n32)c1 ZINC000408769229 1066211460 /nfs/dbraw/zinc/21/14/60/1066211460.db2.gz MBKNEXCCQIBPHG-CBYYHRJHSA-N 0 1 572.599 3.505 40 5 KHBBMN COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(OC)c(O)c([N+](=O)[O-])c4)c(=O)n32)c1 ZINC000408769232 1066211671 /nfs/dbraw/zinc/21/16/71/1066211671.db2.gz MBKNEXCCQIBPHG-PNZYDNNZSA-N 0 1 572.599 3.505 40 5 KHBBMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000408783386 1066578101 /nfs/dbraw/zinc/57/81/01/1066578101.db2.gz KWONJTZUVOPTEQ-BQKWAYIGSA-N 0 1 575.574 3.697 40 5 KHBBMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000408783390 1066578357 /nfs/dbraw/zinc/57/83/57/1066578357.db2.gz KWONJTZUVOPTEQ-GMPUOFRTSA-N 0 1 575.574 3.697 40 5 KHBBMN CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000408826046 1066586061 /nfs/dbraw/zinc/58/60/61/1066586061.db2.gz CFHSDFYMNQZYKU-CFINBHSISA-N 0 1 583.928 3.617 40 5 KHBBMN CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000408826049 1066585874 /nfs/dbraw/zinc/58/58/74/1066585874.db2.gz CFHSDFYMNQZYKU-FJJYYWMZSA-N 0 1 583.928 3.617 40 5 KHBBMN CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(OC)c(O)c([N+](=O)[O-])c4)c(=O)n32)cc1 ZINC000408853717 1066222314 /nfs/dbraw/zinc/22/23/14/1066222314.db2.gz RASNFGSAQSTOSP-GTWFGUSFSA-N 0 1 586.626 3.895 40 5 KHBBMN CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(OC)c(O)c([N+](=O)[O-])c4)c(=O)n32)cc1 ZINC000408853721 1066594500 /nfs/dbraw/zinc/59/45/00/1066594500.db2.gz RASNFGSAQSTOSP-SJJVXOANSA-N 0 1 586.626 3.895 40 5 KHBBMN CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)cc([N+](=O)[O-])c1O ZINC000408978139 1066654241 /nfs/dbraw/zinc/65/42/41/1066654241.db2.gz KSRWVHHNFMLVEK-MFCBUNOESA-N 0 1 616.652 3.904 40 5 KHBBMN CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)cc([N+](=O)[O-])c1O ZINC000408978140 1066654279 /nfs/dbraw/zinc/65/42/79/1066654279.db2.gz KSRWVHHNFMLVEK-SUAMDDGLSA-N 0 1 616.652 3.904 40 5 KHBBMN COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(OC)c(O)c([N+](=O)[O-])c4)c(=O)n32)c(OC)c1 ZINC000408981158 1066245728 /nfs/dbraw/zinc/24/57/28/1066245728.db2.gz ZXNPQHMRTQSNFD-QARYAGPDSA-N 0 1 602.625 3.514 40 5 KHBBMN COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(OC)c(O)c([N+](=O)[O-])c4)c(=O)n32)c(OC)c1 ZINC000408981160 1066652198 /nfs/dbraw/zinc/65/21/98/1066652198.db2.gz ZXNPQHMRTQSNFD-ZSJKCPIUSA-N 0 1 602.625 3.514 40 5 KHBBMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000408993331 1066654851 /nfs/dbraw/zinc/65/48/51/1066654851.db2.gz DHZKEEQBLUAXEM-IBYCJETLSA-N 0 1 587.610 3.567 40 5 KHBBMN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000408993335 1066654889 /nfs/dbraw/zinc/65/48/89/1066654889.db2.gz DHZKEEQBLUAXEM-OFCKJYIJSA-N 0 1 587.610 3.567 40 5 KHBBMN CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C/c3cc([N+](=O)[O-])cc(OC)c3O)sc2=N1 ZINC000409036812 1066673633 /nfs/dbraw/zinc/67/36/33/1066673633.db2.gz BQZDAUDJHIMIKX-GSOQPGDSSA-N 0 1 588.038 3.863 40 5 KHBBMN CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(=O)/c(=C/c3cc([N+](=O)[O-])cc(OC)c3O)sc2=N1 ZINC000409036816 1066257890 /nfs/dbraw/zinc/25/78/90/1066257890.db2.gz BQZDAUDJHIMIKX-YOURIZNBSA-N 0 1 588.038 3.863 40 5 KHBBMN CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C/c3cc([N+](=O)[O-])cc(OC)c3O)sc2=N1 ZINC000409038243 1066256613 /nfs/dbraw/zinc/25/66/13/1066256613.db2.gz FAZIURSEPLQVNG-GSOQPGDSSA-N 0 1 632.489 3.972 40 5 KHBBMN CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(=O)/c(=C/c3cc([N+](=O)[O-])cc(OC)c3O)sc2=N1 ZINC000409038246 1066256478 /nfs/dbraw/zinc/25/64/78/1066256478.db2.gz FAZIURSEPLQVNG-YOURIZNBSA-N 0 1 632.489 3.972 40 5 KHBBMN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccc2ccccc21 ZINC000409044794 1066688226 /nfs/dbraw/zinc/68/82/26/1066688226.db2.gz DIFOXWISUXOBPN-MGSPXPDISA-N 0 1 545.573 3.574 40 5 KHBBMN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccc2ccccc21 ZINC000409044796 1066688109 /nfs/dbraw/zinc/68/81/09/1066688109.db2.gz DIFOXWISUXOBPN-XPCGLTFESA-N 0 1 545.573 3.574 40 5 KHBBMN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OCC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccc2ccccc21 ZINC000409044956 1066688020 /nfs/dbraw/zinc/68/80/20/1066688020.db2.gz DUYZMHBNEXDODC-XSZPGNIMSA-N 0 1 559.600 3.964 40 5 KHBBMN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OCC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccc2ccccc21 ZINC000409044957 1066259069 /nfs/dbraw/zinc/25/90/69/1066259069.db2.gz DUYZMHBNEXDODC-XXMKCSCWSA-N 0 1 559.600 3.964 40 5 KHBBMN COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])cc(OC)c4O)c(=O)n32)cc1 ZINC000409081996 1066712939 /nfs/dbraw/zinc/71/29/39/1066712939.db2.gz REDHTGGOJGZIFN-CBYYHRJHSA-N 0 1 572.599 3.505 40 5 KHBBMN COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])cc(OC)c4O)c(=O)n32)cc1 ZINC000409082003 1066261974 /nfs/dbraw/zinc/26/19/74/1066261974.db2.gz REDHTGGOJGZIFN-PNZYDNNZSA-N 0 1 572.599 3.505 40 5 KHBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(OC)c3O)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br ZINC000409086743 1066710165 /nfs/dbraw/zinc/71/01/65/1066710165.db2.gz ROVLWWUGHGUJQW-NLHNCRNBSA-N 0 1 648.488 3.591 40 5 KHBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(OC)c3O)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br ZINC000409086748 1066710290 /nfs/dbraw/zinc/71/02/90/1066710290.db2.gz ROVLWWUGHGUJQW-PTEDIONKSA-N 0 1 648.488 3.591 40 5 KHBBMN CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409094514 1066716805 /nfs/dbraw/zinc/71/68/05/1066716805.db2.gz FKROAOAMRUYLRD-GARKAJJMSA-N 0 1 654.793 3.925 40 5 KHBBMN CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409094517 1066716726 /nfs/dbraw/zinc/71/67/26/1066716726.db2.gz FKROAOAMRUYLRD-GRPHBVMCSA-N 0 1 654.793 3.925 40 5 KHBBMN CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(OC)c3O)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000409108640 1066731172 /nfs/dbraw/zinc/73/11/72/1066731172.db2.gz XVMSXBZDJMGBCQ-KLKBWYFJSA-N 0 1 602.669 3.888 40 5 KHBBMN CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(OC)c3O)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000409108641 1066731220 /nfs/dbraw/zinc/73/12/20/1066731220.db2.gz XVMSXBZDJMGBCQ-LKWZWFHSSA-N 0 1 602.669 3.888 40 5 KHBBMN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(I)c3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000409143784 1066739927 /nfs/dbraw/zinc/73/99/27/1066739927.db2.gz HVSHAQHOCWAWGS-KHVWPYCOSA-N 0 1 731.306 3.930 40 5 KHBBMN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(I)c3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000409143786 1066739772 /nfs/dbraw/zinc/73/97/72/1066739772.db2.gz HVSHAQHOCWAWGS-KYSILRCISA-N 0 1 731.306 3.930 40 5 KHBBMN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1cccc2ccccc21 ZINC000409149472 1066747528 /nfs/dbraw/zinc/74/75/28/1066747528.db2.gz HEENJZQWFYRWIR-JGTYQCAFSA-N 0 1 545.573 3.574 40 5 KHBBMN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1cccc2ccccc21 ZINC000409149473 1066747653 /nfs/dbraw/zinc/74/76/53/1066747653.db2.gz HEENJZQWFYRWIR-LYRGBEMXSA-N 0 1 545.573 3.574 40 5 KHBBMN CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)C2=O)ccc1Cl ZINC000409150294 1066747152 /nfs/dbraw/zinc/74/71/52/1066747152.db2.gz AVAOUVZHNAVPFL-CAOOACKPSA-N 0 1 535.918 3.814 40 5 KHBBMN CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)cc([N+](=O)[O-])c1O ZINC000409159564 1066751318 /nfs/dbraw/zinc/75/13/18/1066751318.db2.gz NPLXIAVSWXJFNN-IUXPMGMMSA-N 0 1 535.918 3.814 40 5 KHBBMN COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000409160740 1066750430 /nfs/dbraw/zinc/75/04/30/1066750430.db2.gz ZECOCJKZSPFCEU-OVCLIPMQSA-N 0 1 508.306 3.747 40 5 KHBBMN CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000409328294 1066796796 /nfs/dbraw/zinc/79/67/96/1066796796.db2.gz RNJXCCCITHBLJO-SXGWCWSVSA-N 0 1 569.333 3.979 40 5 KHBBMN COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000409331708 1066796336 /nfs/dbraw/zinc/79/63/36/1066796336.db2.gz PBKNOUBGJMVISE-OVCLIPMQSA-N 0 1 555.306 3.589 40 5 KHBBMN COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc([N+](=O)[O-])c1O ZINC000409344284 1066798233 /nfs/dbraw/zinc/79/82/33/1066798233.db2.gz IRVUESHVLZFNTN-OVCLIPMQSA-N 0 1 508.306 3.747 40 5 KHBBMN