smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(I)c1[O-] ZINC000000627112 551503950 /nfs/dbraw/zinc/50/39/50/551503950.db2.gz XQVKYWVDHTYDKK-UHFFFAOYSA-N -1 3 521.395 4.979 50 30 KJEAHM N#Cc1c2c(sc1[N-]C(=S)NC(=O)c1ccc(Cn3cc(Br)cn3)cc1)CCCC2 ZINC000000648014 551509103 /nfs/dbraw/zinc/50/91/03/551509103.db2.gz ALQCFXOAGNPBTF-UHFFFAOYSA-N -1 3 500.447 4.633 50 30 KJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000000649592 551511415 /nfs/dbraw/zinc/51/14/15/551511415.db2.gz PCANUTOEVSBSNJ-OYLFLEFRSA-N -1 3 558.425 4.715 50 30 KJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000000649595 551511423 /nfs/dbraw/zinc/51/14/23/551511423.db2.gz PCANUTOEVSBSNJ-MYYSRTQBSA-N -1 3 558.425 4.715 50 30 KJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000000649600 551511406 /nfs/dbraw/zinc/51/14/06/551511406.db2.gz PCANUTOEVSBSNJ-IZHWHUGBSA-N -1 3 558.425 4.715 50 30 KJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000000649605 551511372 /nfs/dbraw/zinc/51/13/72/551511372.db2.gz PCANUTOEVSBSNJ-OWJWWREXSA-N -1 3 558.425 4.715 50 30 KJEAHM COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000000650553 551512104 /nfs/dbraw/zinc/51/21/04/551512104.db2.gz DDRJFFOQRIDGIN-JOCHJYFZSA-N -1 3 513.388 4.779 50 30 KJEAHM COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@@H]2c2cc(Br)c([O-])c(OC)c2)cc1 ZINC000000659106 551514824 /nfs/dbraw/zinc/51/48/24/551514824.db2.gz AQYWUKMDLJFWHS-HSZRJFAPSA-N -1 3 528.399 4.883 50 30 KJEAHM COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CCC3)[C@H]2c2cc(Br)c([O-])c(OC)c2)cc1 ZINC000000659111 551514820 /nfs/dbraw/zinc/51/48/20/551514820.db2.gz AQYWUKMDLJFWHS-QHCPKHFHSA-N -1 3 528.399 4.883 50 30 KJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000000659128 551514788 /nfs/dbraw/zinc/51/47/88/551514788.db2.gz JSTYJSLFLIVBIP-IQMFZBJNSA-N -1 3 528.399 4.707 50 30 KJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000000659132 551514806 /nfs/dbraw/zinc/51/48/06/551514806.db2.gz JSTYJSLFLIVBIP-CMJOXMDJSA-N -1 3 528.399 4.707 50 30 KJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000000659136 551514792 /nfs/dbraw/zinc/51/47/92/551514792.db2.gz JSTYJSLFLIVBIP-NPMXOYFQSA-N -1 3 528.399 4.707 50 30 KJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000000659140 551514811 /nfs/dbraw/zinc/51/48/11/551514811.db2.gz JSTYJSLFLIVBIP-WNSKOXEYSA-N -1 3 528.399 4.707 50 30 KJEAHM COc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc(Br)c1[O-] ZINC000000702977 551530252 /nfs/dbraw/zinc/53/02/52/551530252.db2.gz KYPBJJPPQOSXLG-QFIPXVFZSA-N -1 3 552.381 4.775 50 30 KJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cc(OC)c(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000001064970 551601531 /nfs/dbraw/zinc/60/15/31/551601531.db2.gz CDVRNYQUEFSAJK-JBEBIEQOSA-N -1 3 588.451 4.724 50 30 KJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cc(OC)c(OC)c(OC)c3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000001064972 551601423 /nfs/dbraw/zinc/60/14/23/551601423.db2.gz CDVRNYQUEFSAJK-SHACYNPGSA-N -1 3 588.451 4.724 50 30 KJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000001064973 551601520 /nfs/dbraw/zinc/60/15/20/551601520.db2.gz CDVRNYQUEFSAJK-LFPIHBKWSA-N -1 3 588.451 4.724 50 30 KJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000001064974 551601460 /nfs/dbraw/zinc/60/14/60/551601460.db2.gz CDVRNYQUEFSAJK-BSEYFRJRSA-N -1 3 588.451 4.724 50 30 KJEAHM COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cc(Br)c([O-])c(OC)c3)oc21 ZINC000001110463 551611048 /nfs/dbraw/zinc/61/10/48/551611048.db2.gz FVNHPCBKQTTXFH-QFIPXVFZSA-N -1 3 582.407 4.783 50 30 KJEAHM COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cc(Br)c([O-])c(OC)c3)oc21 ZINC000001110464 551611043 /nfs/dbraw/zinc/61/10/43/551611043.db2.gz FVNHPCBKQTTXFH-JOCHJYFZSA-N -1 3 582.407 4.783 50 30 KJEAHM C=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1-c1cc(Br)ccc1[O-] ZINC000001121264 551613023 /nfs/dbraw/zinc/61/30/23/551613023.db2.gz DKJKXUPGKVKOMM-UHFFFAOYSA-N -1 3 504.366 4.547 50 30 KJEAHM COc1cc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1Cl ZINC000001129220 551615022 /nfs/dbraw/zinc/61/50/22/551615022.db2.gz CSKJWYGMGNZRQP-OAQYLSRUSA-N -1 3 507.974 4.505 50 30 KJEAHM COc1cc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1Cl ZINC000001129222 551615042 /nfs/dbraw/zinc/61/50/42/551615042.db2.gz CSKJWYGMGNZRQP-NRFANRHFSA-N -1 3 507.974 4.505 50 30 KJEAHM COc1cc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000001129861 551615366 /nfs/dbraw/zinc/61/53/66/551615366.db2.gz DNNMMDCXYVRCBO-OAQYLSRUSA-N -1 3 501.352 4.909 50 30 KJEAHM CC1(C)SC(=S)N(/N=C/c2cc(Br)ccc2O)[C@@H]1N([O-])C(=O)NC1CCCCC1 ZINC000001305588 551638502 /nfs/dbraw/zinc/63/85/02/551638502.db2.gz HHXFEMQMZNHNNK-BTZNOAQDSA-N -1 3 501.472 4.661 50 30 KJEAHM CC1(C)SC(=S)N(/N=C/c2cc(Br)ccc2O)[C@H]1N([O-])C(=O)NC1CCCCC1 ZINC000001305590 551639056 /nfs/dbraw/zinc/63/90/56/551639056.db2.gz HHXFEMQMZNHNNK-XYHOIZSOSA-N -1 3 501.472 4.661 50 30 KJEAHM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc(Br)c1[O-] ZINC000001437532 551671425 /nfs/dbraw/zinc/67/14/25/551671425.db2.gz VOJBLYMMHSKJRG-RHZWSATBSA-N -1 3 501.377 4.784 50 30 KJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000001438833 551672251 /nfs/dbraw/zinc/67/22/51/551672251.db2.gz QVLSFGNQAIAMJT-QKFKETGDSA-N -1 3 528.399 4.707 50 30 KJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000001438834 551672290 /nfs/dbraw/zinc/67/22/90/551672290.db2.gz QVLSFGNQAIAMJT-FATZIPQQSA-N -1 3 528.399 4.707 50 30 KJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000001438835 551672343 /nfs/dbraw/zinc/67/23/43/551672343.db2.gz QVLSFGNQAIAMJT-LFVRLGFBSA-N -1 3 528.399 4.707 50 30 KJEAHM COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000001438836 551672356 /nfs/dbraw/zinc/67/23/56/551672356.db2.gz QVLSFGNQAIAMJT-PSLXWICFSA-N -1 3 528.399 4.707 50 30 KJEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000002082127 551752190 /nfs/dbraw/zinc/75/21/90/551752190.db2.gz BWZRLMYCRACQFD-NRFANRHFSA-N -1 3 522.436 4.737 50 30 KJEAHM CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000002082128 551752222 /nfs/dbraw/zinc/75/22/22/551752222.db2.gz BWZRLMYCRACQFD-OAQYLSRUSA-N -1 3 522.436 4.737 50 30 KJEAHM COc1cc(/C=N/N2C(=O)c3ccccc3N[C@@]2(C)c2cccc([N+](=O)[O-])c2)cc(Br)c1[O-] ZINC000002188471 551788573 /nfs/dbraw/zinc/78/85/73/551788573.db2.gz WBBDRLYXNCTPRP-ABBHQSEISA-N -1 3 511.332 4.846 50 30 KJEAHM COc1cc(/C=N/N2C(=O)c3ccccc3N[C@]2(C)c2cccc([N+](=O)[O-])c2)cc(Br)c1[O-] ZINC000002188473 551788531 /nfs/dbraw/zinc/78/85/31/551788531.db2.gz WBBDRLYXNCTPRP-SKZKPWFZSA-N -1 3 511.332 4.846 50 30 KJEAHM CCOc1ccc(CCn2c(=O)[n-]c(=O)c3c2NC(c2ccccc2F)=NC3(C(F)(F)F)C(F)(F)F)cc1OCC ZINC000002192219 551790498 /nfs/dbraw/zinc/79/04/98/551790498.db2.gz KZGBWYYOTPSWKC-UHFFFAOYSA-N -1 3 588.480 4.717 50 30 biogenic KJEAHM Cc1[nH]c2ccccc2c1CCn1c(=O)[n-]c(=O)c2c1NC(c1ccccc1F)=NC2(C(F)(F)F)C(F)(F)F ZINC000002192309 551790762 /nfs/dbraw/zinc/79/07/62/551790762.db2.gz LVKMGYNULCFFFF-UHFFFAOYSA-N -1 3 553.438 4.710 50 30 KJEAHM Cc1[nH]c2ccccc2c1CCn1c(=O)[n-]c(=O)c2c1NC(c1cccc(F)c1)=NC2(C(F)(F)F)C(F)(F)F ZINC000002192638 551791152 /nfs/dbraw/zinc/79/11/52/551791152.db2.gz UOIYZNCNMNCGJE-UHFFFAOYSA-N -1 3 553.438 4.710 50 30 KJEAHM CCCCCCNC(=O)c1c(N)n(/N=C/c2cc(Br)ccc2[O-])c2nc3ccccc3nc21 ZINC000002249559 551801120 /nfs/dbraw/zinc/80/11/20/551801120.db2.gz XCWKMZFXAFXVKF-CCVNUDIWSA-N -1 3 509.408 4.827 50 30 KJEAHM Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1cc(Br)ccc1[O-] ZINC000002254345 551802490 /nfs/dbraw/zinc/80/24/90/551802490.db2.gz QSBFLFUOAUFFPK-VVEOGCPPSA-N -1 3 533.361 4.586 50 30 KJEAHM CC1(C)CC2=C(C(=O)C1)[C@@]([N-]S(=O)(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2C1CCCCC1 ZINC000002264303 551804357 /nfs/dbraw/zinc/80/43/57/551804357.db2.gz GUPYPJJFNCPJPI-QFIPXVFZSA-N -1 3 518.985 4.738 50 30 KJEAHM CC1(C)CC2=C(C(=O)C1)[C@]([N-]S(=O)(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2C1CCCCC1 ZINC000002264304 551804341 /nfs/dbraw/zinc/80/43/41/551804341.db2.gz GUPYPJJFNCPJPI-JOCHJYFZSA-N -1 3 518.985 4.738 50 30 KJEAHM COC(=O)[C@]([O-])(c1ccc(NC(NC(=O)c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)c(C)c1)C(F)(F)F ZINC000002272522 551805334 /nfs/dbraw/zinc/80/53/34/551805334.db2.gz APDXFMDWLBPKTM-GOSISDBHSA-N -1 3 546.386 4.889 50 30 KJEAHM COC(=O)[C@@]([O-])(c1ccc(NC(NC(=O)c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)c(C)c1)C(F)(F)F ZINC000002272523 551805312 /nfs/dbraw/zinc/80/53/12/551805312.db2.gz APDXFMDWLBPKTM-SFHVURJKSA-N -1 3 546.386 4.889 50 30 KJEAHM CCOP(=O)(OCC)[C@@]1([N-]S(=O)(=O)c2ccccc2)C=C(Br)C(=O)c2ccccc21 ZINC000002274961 552086457 /nfs/dbraw/zinc/08/64/57/552086457.db2.gz VWTVRHAEVXUNGT-FQEVSTJZSA-N -1 3 514.334 4.559 50 30 KJEAHM CCOP(=O)(OCC)[C@]1([N-]S(=O)(=O)c2ccccc2)C=C(Br)C(=O)c2ccccc21 ZINC000002274962 552086405 /nfs/dbraw/zinc/08/64/05/552086405.db2.gz VWTVRHAEVXUNGT-HXUWFJFHSA-N -1 3 514.334 4.559 50 30 KJEAHM Cc1c(/N=C/c2cc(C)cc(/C=N/c3c(C)n(-c4ccccc4)n(C)c3=O)c2[O-])c(=O)n(C)n1-c1ccccc1 ZINC000002289218 551807304 /nfs/dbraw/zinc/80/73/04/551807304.db2.gz SLLQPLLZSKJZTM-XYHIKERESA-N -1 3 534.620 4.797 50 30 KJEAHM Cc1ccc(N2C(=O)[C@]([N-]S(=O)(=O)c3ccc(Cl)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000002368999 552104863 /nfs/dbraw/zinc/10/48/63/552104863.db2.gz NDIGSYAXUKCQTE-QHCPKHFHSA-N -1 3 526.964 4.918 50 30 KJEAHM Cc1ccc(N2C(=O)[C@@]([N-]S(=O)(=O)c3ccc(Cl)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000002369001 552104844 /nfs/dbraw/zinc/10/48/44/552104844.db2.gz NDIGSYAXUKCQTE-HSZRJFAPSA-N -1 3 526.964 4.918 50 30 KJEAHM CC1(C)CC2=C(C(=O)C1)[C@@]([N-]S(=O)(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2c1ccc(F)cc1 ZINC000002392470 552109409 /nfs/dbraw/zinc/10/94/09/552109409.db2.gz VOZZEPNPCOBNAW-QFIPXVFZSA-N -1 3 530.927 4.749 50 30 KJEAHM CC1(C)CC2=C(C(=O)C1)[C@]([N-]S(=O)(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2c1ccc(F)cc1 ZINC000002392472 552109391 /nfs/dbraw/zinc/10/93/91/552109391.db2.gz VOZZEPNPCOBNAW-JOCHJYFZSA-N -1 3 530.927 4.749 50 30 KJEAHM Cc1ccc(N2C(=O)[C@]([N-]S(=O)(=O)c3ccc(C)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000002421725 552115953 /nfs/dbraw/zinc/11/59/53/552115953.db2.gz IWKYSWVXWDFGED-DEOSSOPVSA-N -1 3 506.546 4.573 50 30 KJEAHM Cc1ccc(N2C(=O)[C@@]([N-]S(=O)(=O)c3ccc(C)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000002421726 552115976 /nfs/dbraw/zinc/11/59/76/552115976.db2.gz IWKYSWVXWDFGED-XMMPIXPASA-N -1 3 506.546 4.573 50 30 KJEAHM CC1(C)CC2=C(C(=O)C1)[C@@]([N-]S(=O)(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2CCc1ccccc1 ZINC000002427962 552117232 /nfs/dbraw/zinc/11/72/32/552117232.db2.gz XTPOIFIMILKFII-DEOSSOPVSA-N -1 3 540.991 4.648 50 30 KJEAHM CC1(C)CC2=C(C(=O)C1)[C@]([N-]S(=O)(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2CCc1ccccc1 ZINC000002427963 552117183 /nfs/dbraw/zinc/11/71/83/552117183.db2.gz XTPOIFIMILKFII-XMMPIXPASA-N -1 3 540.991 4.648 50 30 KJEAHM Cc1ccc(N2C(=O)[C@]([N-]S(=O)(=O)c3ccccc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C ZINC000002436236 552118761 /nfs/dbraw/zinc/11/87/61/552118761.db2.gz CNCCBRSHGITCHR-DEOSSOPVSA-N -1 3 506.546 4.573 50 30 KJEAHM Cc1ccc(N2C(=O)[C@@]([N-]S(=O)(=O)c3ccccc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C ZINC000002436237 552118714 /nfs/dbraw/zinc/11/87/14/552118714.db2.gz CNCCBRSHGITCHR-XMMPIXPASA-N -1 3 506.546 4.573 50 30 KJEAHM C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(Cn4cc(Br)cn4)cc3)sc2C1 ZINC000002774682 552186221 /nfs/dbraw/zinc/18/62/21/552186221.db2.gz KUFSTKWDPCYYDF-ZDUSSCGKSA-N -1 3 514.474 4.879 50 30 KJEAHM C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccc(Cn4cc(Br)cn4)cc3)sc2C1 ZINC000002774683 552186199 /nfs/dbraw/zinc/18/61/99/552186199.db2.gz KUFSTKWDPCYYDF-CYBMUJFWSA-N -1 3 514.474 4.879 50 30 KJEAHM COc1cc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000002774754 552186482 /nfs/dbraw/zinc/18/64/82/552186482.db2.gz QWPNVYHKUXBJBE-OAQYLSRUSA-N -1 3 522.436 4.736 50 30 KJEAHM COc1cc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000002774755 552186524 /nfs/dbraw/zinc/18/65/24/552186524.db2.gz QWPNVYHKUXBJBE-NRFANRHFSA-N -1 3 522.436 4.736 50 30 KJEAHM CCN(CC)C(=O)c1sc([N-]C(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)c(C#N)c1C ZINC000002782348 552188704 /nfs/dbraw/zinc/18/87/04/552188704.db2.gz NHTOFBGPQGHPGZ-UHFFFAOYSA-N -1 3 518.437 4.880 50 30 KJEAHM C=CCn1c(SCC(=O)Nc2ccc(Cl)c(C(=O)OC)c2)nnc1-c1cc(Br)ccc1[O-] ZINC000002856966 552202526 /nfs/dbraw/zinc/20/25/26/552202526.db2.gz WVKFVERPAZFPKK-UHFFFAOYSA-N -1 3 537.823 4.770 50 30 KJEAHM C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1cc(Br)ccc1[O-] ZINC000002859204 552203170 /nfs/dbraw/zinc/20/31/70/552203170.db2.gz ALKKRDYETNNEKY-UHFFFAOYSA-N -1 3 517.405 4.507 50 30 KJEAHM C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1cc(Br)ccc1[O-] ZINC000002883267 552209008 /nfs/dbraw/zinc/20/90/08/552209008.db2.gz VSLUKYMGZAKJRE-UHFFFAOYSA-N -1 3 509.813 4.992 50 30 KJEAHM CCCCCCCNC(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(Br)cc3)cc2c1[O-] ZINC000003032040 552268090 /nfs/dbraw/zinc/26/80/90/552268090.db2.gz SVUTYXJMOPOYMQ-UHFFFAOYSA-N -1 3 534.476 4.816 50 30 KJEAHM N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2ccc([O-])c(-c3nc4ccccc4s3)c2)cc1 ZINC000003191682 552302389 /nfs/dbraw/zinc/30/23/89/552302389.db2.gz YWGIYFKXZUJLSO-UHFFFAOYSA-N -1 3 531.619 4.739 50 30 KJEAHM C=CCn1c([N-]C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21 ZINC000003212587 552305838 /nfs/dbraw/zinc/30/58/38/552305838.db2.gz LUZNZCRLYSAZKS-UHFFFAOYSA-N -1 3 572.559 4.980 50 30 KJEAHM CCOc1ccc(CCn2c(=O)[n-]c(=O)c3c2NC(c2cccc(F)c2)=NC3(C(F)(F)F)C(F)(F)F)cc1OCC ZINC000003618634 552392885 /nfs/dbraw/zinc/39/28/85/552392885.db2.gz VXQACFXTRPVJHL-UHFFFAOYSA-N -1 3 588.480 4.717 50 30 biogenic KJEAHM COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000003640022 552399635 /nfs/dbraw/zinc/39/96/35/552399635.db2.gz SFUWGCUCUQRYRM-PUAOIOHZSA-N -1 3 572.452 4.723 50 30 KJEAHM COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000003640027 552399665 /nfs/dbraw/zinc/39/96/65/552399665.db2.gz SFUWGCUCUQRYRM-CPJLOUKISA-N -1 3 572.452 4.723 50 30 KJEAHM COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000003640030 552399626 /nfs/dbraw/zinc/39/96/26/552399626.db2.gz SFUWGCUCUQRYRM-IVCQMTBJSA-N -1 3 572.452 4.723 50 30 KJEAHM COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000003640036 552399612 /nfs/dbraw/zinc/39/96/12/552399612.db2.gz SFUWGCUCUQRYRM-LMKMVOKYSA-N -1 3 572.452 4.723 50 30 KJEAHM [O-]c1ccc(I)cc1CN=Nc1nc(NCc2ccccc2)nc(Nc2ccccc2)n1 ZINC000003941617 552423384 /nfs/dbraw/zinc/42/33/84/552423384.db2.gz MPRSFMSBBSUNIU-CVKSISIWSA-N -1 3 537.365 4.984 50 30 KJEAHM CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000004067976 552433198 /nfs/dbraw/zinc/43/31/98/552433198.db2.gz XNTIUCIZYPSQBE-FQEVSTJZSA-N -1 3 510.450 4.818 50 30 KJEAHM CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000004067977 552433226 /nfs/dbraw/zinc/43/32/26/552433226.db2.gz XNTIUCIZYPSQBE-HXUWFJFHSA-N -1 3 510.450 4.818 50 30 KJEAHM COc1cc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c(Br)c(Br)c1[O-] ZINC000004119357 552439195 /nfs/dbraw/zinc/43/91/95/552439195.db2.gz PBEYZEBWVDIJHU-ZMOGYAJESA-N -1 3 569.302 4.537 50 30 KJEAHM CCC(=O)N1CCN(c2ccc(/N=C/c3c([O-])c(OC)cc(Br)c3Br)cc2)CC1 ZINC000004121797 552439438 /nfs/dbraw/zinc/43/94/38/552439438.db2.gz XEAJLTQRWRQWST-ZMOGYAJESA-N -1 3 525.241 4.735 50 30 KJEAHM O=S1(=O)OC(c2ccc([O-])c(Br)c2)(c2ccc(O)c(Br)c2)c2ccccc21 ZINC000004262362 552454077 /nfs/dbraw/zinc/45/40/77/552454077.db2.gz OYCLSQDXZMROJK-UHFFFAOYSA-N -1 3 512.175 4.634 50 30 KJEAHM COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000006015327 552519578 /nfs/dbraw/zinc/51/95/78/552519578.db2.gz DDRJFFOQRIDGIN-QFIPXVFZSA-N -1 3 513.388 4.779 50 30 KJEAHM CCOc1cc(Br)c(Br)c(C=NN=c2nc(Nc3ccccc3)[nH]c(N3CCOCC3)n2)c1[O-] ZINC000006089661 552532723 /nfs/dbraw/zinc/53/27/23/552532723.db2.gz INZSUPNERYIGBG-DHRITJCHSA-N -1 3 593.280 4.527 50 30 KJEAHM O=C1c2ccccc2C(=O)C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=C1[N-]S(=O)(=O)c1cccs1 ZINC000006142891 552544308 /nfs/dbraw/zinc/54/43/08/552544308.db2.gz BVOQOXJSNXOPHE-ANYBSYGZSA-N -1 3 547.580 4.842 50 30 KJEAHM COc1ccc(Nc2nc(N=NCc3cc(Br)ccc3[O-])nc(NCc3ccco3)n2)cc1 ZINC000006156940 552552421 /nfs/dbraw/zinc/55/24/21/552552421.db2.gz IWYMEFKHLQFZFT-BRJLIKDPSA-N -1 3 510.352 4.743 50 30 KJEAHM CCOc1cc(Br)c(Br)c(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c1[O-] ZINC000006600257 552602517 /nfs/dbraw/zinc/60/25/17/552602517.db2.gz HYVWJVQLXUQFDN-AFUMVMLFSA-N -1 3 583.329 4.928 50 30 KJEAHM Cc1cc(C)nc(N=C([N-]C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)Nc2cccc(Cl)c2)n1 ZINC000006793276 552972486 /nfs/dbraw/zinc/97/24/86/552972486.db2.gz RSLZMPBDZBJUMZ-SDHOMARFSA-N -1 3 559.070 4.940 50 30 KJEAHM FC(F)(F)C(Oc1nc([N-]c2ccccn2)nc(OC(C(F)(F)F)C(F)(F)F)n1)C(F)(F)F ZINC000008386848 552992867 /nfs/dbraw/zinc/99/28/67/552992867.db2.gz FXQXFUGTNVDAIF-UHFFFAOYSA-N -1 3 505.219 4.754 50 30 KJEAHM CCOC(=O)C(=N[N-]c1ccc(-c2ccc(N=NC(C(C)=O)C(=O)OCC)c(Cl)c2)cc1Cl)C(C)=O ZINC000008398658 552999597 /nfs/dbraw/zinc/99/95/97/552999597.db2.gz FZCVNSYPBNSXGM-VFIVCBTMSA-N -1 3 535.384 4.500 50 30 KJEAHM [O-]c1c(Br)cc(Br)cc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000008427182 553019549 /nfs/dbraw/zinc/01/95/49/553019549.db2.gz XFDXQSAOVIQVNL-YDZHTSKRSA-N -1 3 539.276 4.529 50 30 KJEAHM [O-]c1c(I)cc(I)cc1C=NN=c1nc(Nc2cccc3ccccc32)[nH]c(N2CCOCC2)n1 ZINC000008427485 553019834 /nfs/dbraw/zinc/01/98/34/553019834.db2.gz SINMVHNXSSRVNR-MZJWZYIUSA-N -1 3 693.287 4.966 50 30 KJEAHM CCOc1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCCCC3)n2)c(OCC)c1 ZINC000008427489 553019913 /nfs/dbraw/zinc/01/99/13/553019913.db2.gz BWSQQYPXNMSXSN-YZSQISJMSA-N -1 3 506.567 4.757 50 30 KJEAHM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc(Br)c1[O-] ZINC000008467384 553075640 /nfs/dbraw/zinc/07/56/40/553075640.db2.gz YVHGTIBEDUAJGM-QHCPKHFHSA-N -1 3 552.377 4.713 50 30 KJEAHM COc1ccc([N-]S(=O)(=O)c2cccc(NC(=NS(=O)(=O)c3ccccc3)c3ccc(F)cc3)c2)cc1 ZINC000008686812 553115863 /nfs/dbraw/zinc/11/58/63/553115863.db2.gz MBFJXJXTFLDDHM-UHFFFAOYSA-N -1 3 539.610 4.883 50 30 KJEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000008827605 553156630 /nfs/dbraw/zinc/15/66/30/553156630.db2.gz SKVJZTAPGHUJNZ-XMMPIXPASA-N -1 3 500.507 4.945 50 30 KJEAHM COc1cc([C@H]2C(=C([O-])c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000008827606 553156658 /nfs/dbraw/zinc/15/66/58/553156658.db2.gz SKVJZTAPGHUJNZ-DEOSSOPVSA-N -1 3 500.507 4.945 50 30 KJEAHM COc1cc(Br)c(Br)c(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c1[O-] ZINC000008872014 553171919 /nfs/dbraw/zinc/17/19/19/553171919.db2.gz AZWBFVDHABZCMT-ZMOGYAJESA-N -1 3 569.302 4.537 50 30 KJEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3cccc(I)c3)nc(N3CCCCC3)n2)cc1 ZINC000008872669 553173794 /nfs/dbraw/zinc/17/37/94/553173794.db2.gz OPBUZEIPRRIQGI-OEAKJJBVSA-N -1 3 544.357 4.564 50 30 KJEAHM COc1ccc(Nc2nc(N=NCc3cccc([N+](=O)[O-])c3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000008872702 553173809 /nfs/dbraw/zinc/17/38/09/553173809.db2.gz AMDFQUOXDKUOMR-ZVHZXABRSA-N -1 3 501.463 4.630 50 30 KJEAHM COc1ccc(Nc2nc(N=NCc3ccc([N+](=O)[O-])cc3)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000008872711 553173786 /nfs/dbraw/zinc/17/37/86/553173786.db2.gz DXWSMKWPMFYBBC-ZVHZXABRSA-N -1 3 501.463 4.630 50 30 KJEAHM COc1ccc(Nc2nc(N=NCc3cc([N+](=O)[O-])ccc3OC)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000008872717 553173799 /nfs/dbraw/zinc/17/37/99/553173799.db2.gz OTHGZCDNFAZXHG-AFUMVMLFSA-N -1 3 531.489 4.638 50 30 KJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000008900489 553181546 /nfs/dbraw/zinc/18/15/46/553181546.db2.gz PCVVXNOJWRLZKQ-OAQYLSRUSA-N -1 3 510.568 4.577 50 30 KJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000008900498 553181554 /nfs/dbraw/zinc/18/15/54/553181554.db2.gz PCVVXNOJWRLZKQ-NRFANRHFSA-N -1 3 510.568 4.577 50 30 KJEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2C)[C@H]1c1cccc(Br)c1 ZINC000008922418 553190066 /nfs/dbraw/zinc/19/00/66/553190066.db2.gz FTTWFECPTHCYJC-HOGKFDNTSA-N -1 3 501.421 4.530 50 30 KJEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2C)[C@@H]1c1cccc(Br)c1 ZINC000008922420 553190034 /nfs/dbraw/zinc/19/00/34/553190034.db2.gz FTTWFECPTHCYJC-MOBKVPTQSA-N -1 3 501.421 4.530 50 30 KJEAHM C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1-c1cc(Br)ccc1[O-] ZINC000009235184 553225198 /nfs/dbraw/zinc/22/51/98/553225198.db2.gz KZUYTXMIFROYFZ-UHFFFAOYSA-N -1 3 504.366 4.547 50 30 KJEAHM CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009334836 553243318 /nfs/dbraw/zinc/24/33/18/553243318.db2.gz WMTLIPBUZVGJKX-HSZRJFAPSA-N -1 3 502.479 4.563 50 30 KJEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009334836 553243317 /nfs/dbraw/zinc/24/33/17/553243317.db2.gz WMTLIPBUZVGJKX-HSZRJFAPSA-N -1 3 502.479 4.563 50 30 KJEAHM CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009353588 553245506 /nfs/dbraw/zinc/24/55/06/553245506.db2.gz WMTLIPBUZVGJKX-QHCPKHFHSA-N -1 3 502.479 4.563 50 30 KJEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000009353588 553245504 /nfs/dbraw/zinc/24/55/04/553245504.db2.gz WMTLIPBUZVGJKX-QHCPKHFHSA-N -1 3 502.479 4.563 50 30 KJEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000009357601 553246951 /nfs/dbraw/zinc/24/69/51/553246951.db2.gz INQHELNQOQQRDJ-OAQYLSRUSA-N -1 3 506.580 4.900 50 30 KJEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000009357605 553246967 /nfs/dbraw/zinc/24/69/67/553246967.db2.gz INQHELNQOQQRDJ-NRFANRHFSA-N -1 3 506.580 4.900 50 30 KJEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3C)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000009370690 553250142 /nfs/dbraw/zinc/25/01/42/553250142.db2.gz PPRWSYKYYVFXNO-OAQYLSRUSA-N -1 3 506.580 4.900 50 30 KJEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3C)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000009370691 553250110 /nfs/dbraw/zinc/25/01/10/553250110.db2.gz PPRWSYKYYVFXNO-NRFANRHFSA-N -1 3 506.580 4.900 50 30 KJEAHM C=CCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)[N-]C3=NN=C(c4ccc(C)cc4)CS3)nc21 ZINC000009409363 553257210 /nfs/dbraw/zinc/25/72/10/553257210.db2.gz BKJJDMPBDMOHAS-NRFANRHFSA-N -1 3 515.668 4.968 50 30 KJEAHM C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)[N-]C3=NN=C(c4ccc(C)cc4)CS3)nc21 ZINC000009409364 553257217 /nfs/dbraw/zinc/25/72/17/553257217.db2.gz BKJJDMPBDMOHAS-OAQYLSRUSA-N -1 3 515.668 4.968 50 30 KJEAHM CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc(Br)c1[O-] ZINC000009560073 553280094 /nfs/dbraw/zinc/28/00/94/553280094.db2.gz UPSCYDYYAYVLDK-PBHICJAKSA-N -1 3 516.388 4.575 50 30 KJEAHM CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)cc(Br)c1[O-] ZINC000009560074 553280070 /nfs/dbraw/zinc/28/00/70/553280070.db2.gz UPSCYDYYAYVLDK-RHSMWYFYSA-N -1 3 516.388 4.575 50 30 KJEAHM CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)cc(Br)c1[O-] ZINC000009560075 553280098 /nfs/dbraw/zinc/28/00/98/553280098.db2.gz UPSCYDYYAYVLDK-YOEHRIQHSA-N -1 3 516.388 4.575 50 30 KJEAHM CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)cc(Br)c1[O-] ZINC000009560076 553280384 /nfs/dbraw/zinc/28/03/84/553280384.db2.gz UPSCYDYYAYVLDK-WMLDXEAASA-N -1 3 516.388 4.575 50 30 KJEAHM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Br)c1[O-] ZINC000009968645 553321719 /nfs/dbraw/zinc/32/17/19/553321719.db2.gz VOJBLYMMHSKJRG-DRAMBROLSA-N -1 3 501.377 4.784 50 30 KJEAHM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Br)c1[O-] ZINC000009968647 553321754 /nfs/dbraw/zinc/32/17/54/553321754.db2.gz VOJBLYMMHSKJRG-SIJSFFJVSA-N -1 3 501.377 4.784 50 30 KJEAHM CCOC(=O)c1sc([N-]N=C(C(=O)Nc2cccc(OC)c2)C(=O)c2ccc([N+](=O)[O-])cc2)c(C(=O)OCC)c1C ZINC000011026985 553338800 /nfs/dbraw/zinc/33/88/00/553338800.db2.gz RQWDZYCRPCLEQE-ANYBSYGZSA-N -1 3 582.591 4.616 50 30 KJEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccc(Br)s2)cc1OC ZINC000012349563 553358867 /nfs/dbraw/zinc/35/88/67/553358867.db2.gz ZLSGQPUNJIQDIP-WLRWDXFRSA-N -1 3 502.390 4.915 50 30 KJEAHM Cc1csc(C(C#N)=C([O-])CSC2=NC(=Cc3ccc4c(c3)OCO4)C(=O)N2c2ccc(C)cc2)n1 ZINC000012568150 553397722 /nfs/dbraw/zinc/39/77/22/553397722.db2.gz UNOZVVIIUFNRGT-HMQAPQJSSA-N -1 3 516.604 4.842 50 30 KJEAHM Cc1csc(C(C#N)=C([O-])CSC2=NC(=Cc3ccc4c(c3)OCO4)C(=O)N2c2ccc(C)cc2)n1 ZINC000012568151 553397693 /nfs/dbraw/zinc/39/76/93/553397693.db2.gz UNOZVVIIUFNRGT-YYRDAMDZSA-N -1 3 516.604 4.842 50 30 KJEAHM O=C1C(=O)N(c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H](c2ccccc2)C1=C([O-])c1ccccc1 ZINC000012628488 553405284 /nfs/dbraw/zinc/40/52/84/553405284.db2.gz RSMGRFSCCXMSPX-RUZDIDTESA-N -1 3 502.592 4.644 50 30 KJEAHM O=C1C(=O)N(c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H](c2ccccc2)C1=C([O-])c1ccccc1 ZINC000012628492 553405243 /nfs/dbraw/zinc/40/52/43/553405243.db2.gz RSMGRFSCCXMSPX-VWLOTQADSA-N -1 3 502.592 4.644 50 30 KJEAHM CC(C)c1ccc2c(c1)C(=N[N-]c1ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc1[N+](=O)[O-])C(=O)N2 ZINC000012651660 553409717 /nfs/dbraw/zinc/40/97/17/553409717.db2.gz YQMHBOXLDJARLT-UHFFFAOYSA-N -1 3 513.963 4.941 50 30 KJEAHM CCOc1ccccc1Oc1c(C)[nH]nc1-c1ccc(OCC(=O)Nc2cccc(C(C)=NN)c2)cc1[O-] ZINC000013720338 553486674 /nfs/dbraw/zinc/48/66/74/553486674.db2.gz TWOLHTKQBJMFQV-KBVAKVRCSA-N -1 3 515.570 4.982 50 30 KJEAHM COc1ccc([C@H]2C(=C(C)[O-])C(=O)C(=O)N2c2nn(Cc3ccc(Cl)cc3)cc2Br)cc1 ZINC000013961512 553498866 /nfs/dbraw/zinc/49/88/66/553498866.db2.gz VPIYBNCAWUZGRB-FQEVSTJZSA-N -1 3 516.779 4.845 50 30 KJEAHM COc1ccc([C@H]2C(C(C)=O)=C([O-])C(=O)N2c2nn(Cc3ccc(Cl)cc3)cc2Br)cc1 ZINC000013961512 553498865 /nfs/dbraw/zinc/49/88/65/553498865.db2.gz VPIYBNCAWUZGRB-FQEVSTJZSA-N -1 3 516.779 4.845 50 30 KJEAHM COc1ccc([C@@H]2C(=C(C)[O-])C(=O)C(=O)N2c2nn(Cc3ccc(Cl)cc3)cc2Br)cc1 ZINC000013961513 553498944 /nfs/dbraw/zinc/49/89/44/553498944.db2.gz VPIYBNCAWUZGRB-HXUWFJFHSA-N -1 3 516.779 4.845 50 30 KJEAHM COc1ccc([C@@H]2C(C(C)=O)=C([O-])C(=O)N2c2nn(Cc3ccc(Cl)cc3)cc2Br)cc1 ZINC000013961513 553498942 /nfs/dbraw/zinc/49/89/42/553498942.db2.gz VPIYBNCAWUZGRB-HXUWFJFHSA-N -1 3 516.779 4.845 50 30 KJEAHM COc1ccc([N+](=O)[O-])cc1CN=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(Nc2ccccc2)n1 ZINC000014921255 553521268 /nfs/dbraw/zinc/52/12/68/553521268.db2.gz BTYKQRQJXUHWCU-ZVHZXABRSA-N -1 3 501.463 4.630 50 30 KJEAHM O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1cc(I)ccc1[O-] ZINC000015015635 553525751 /nfs/dbraw/zinc/52/57/51/553525751.db2.gz MFLIFOLOHOHUQS-ZSOIEALJSA-N -1 3 501.143 4.651 50 30 KJEAHM CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc(Br)c1[O-] ZINC000015304334 553530949 /nfs/dbraw/zinc/53/09/49/553530949.db2.gz VOJBLYMMHSKJRG-DKIOLRDMSA-N -1 3 501.377 4.784 50 30 KJEAHM COc1cc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1[O-] ZINC000016294055 553559624 /nfs/dbraw/zinc/55/96/24/553559624.db2.gz DNNMMDCXYVRCBO-NRFANRHFSA-N -1 3 501.352 4.909 50 30 KJEAHM COc1cc([C@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)CCC3)cc(I)c1[O-] ZINC000018196919 553608662 /nfs/dbraw/zinc/60/86/62/553608662.db2.gz VRTIBQCQGKGFSN-FQEVSTJZSA-N -1 3 507.324 4.587 50 30 KJEAHM COc1cc([C@@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)CCC3)cc(I)c1[O-] ZINC000018196921 553608660 /nfs/dbraw/zinc/60/86/60/553608660.db2.gz VRTIBQCQGKGFSN-HXUWFJFHSA-N -1 3 507.324 4.587 50 30 KJEAHM COc1cc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(OC)c1O ZINC000018197540 553608982 /nfs/dbraw/zinc/60/89/82/553608982.db2.gz IXKABPZTJORERV-WNSKOXEYSA-N -1 3 515.591 4.908 50 30 KJEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@@H]3c2cc(Br)ccc2O)cc1OC ZINC000018197754 553608969 /nfs/dbraw/zinc/60/89/69/553608969.db2.gz OLYNUTQNPJTGHY-FKIZINRSSA-N -1 3 512.360 4.559 50 30 KJEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@@H]3c2cc(Br)ccc2O)cc1OC ZINC000018197756 553608934 /nfs/dbraw/zinc/60/89/34/553608934.db2.gz OLYNUTQNPJTGHY-MPBGBICISA-N -1 3 512.360 4.559 50 30 KJEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2cc(Br)ccc2O)cc1OC ZINC000018197758 553608869 /nfs/dbraw/zinc/60/88/69/553608869.db2.gz OLYNUTQNPJTGHY-YUNKPMOVSA-N -1 3 512.360 4.559 50 30 KJEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2cc(Br)ccc2O)cc1OC ZINC000018197759 553608975 /nfs/dbraw/zinc/60/89/75/553608975.db2.gz OLYNUTQNPJTGHY-ODXCJYRJSA-N -1 3 512.360 4.559 50 30 KJEAHM CCN(CC)c1ccc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1 ZINC000018198614 553609705 /nfs/dbraw/zinc/60/97/05/553609705.db2.gz OQGDYLYDSDWAAG-XDHUDOTRSA-N -1 3 518.614 4.946 50 30 KJEAHM CCN(CC)c1ccc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1 ZINC000018198614 553609702 /nfs/dbraw/zinc/60/97/02/553609702.db2.gz OQGDYLYDSDWAAG-XDHUDOTRSA-N -1 3 518.614 4.946 50 30 KJEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@@H]3c2ccc(OC(F)(F)F)cc2)cc1OC ZINC000018200288 553610096 /nfs/dbraw/zinc/61/00/96/553610096.db2.gz KQPKJDBUFRGCHA-VBKZILBWSA-N -1 3 501.461 4.989 50 30 KJEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@@H]3c2ccc(OC(F)(F)F)cc2)cc1OC ZINC000018200289 553609983 /nfs/dbraw/zinc/60/99/83/553609983.db2.gz KQPKJDBUFRGCHA-JLTOFOAXSA-N -1 3 501.461 4.989 50 30 KJEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccc(OC(F)(F)F)cc2)cc1OC ZINC000018200291 553610056 /nfs/dbraw/zinc/61/00/56/553610056.db2.gz KQPKJDBUFRGCHA-XOBRGWDASA-N -1 3 501.461 4.989 50 30 KJEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccc(OC(F)(F)F)cc2)cc1OC ZINC000018200293 553610044 /nfs/dbraw/zinc/61/00/44/553610044.db2.gz KQPKJDBUFRGCHA-VLIAUNLRSA-N -1 3 501.461 4.989 50 30 KJEAHM CC1(C)CC2=C(C(=O)C1)[C@]([N-]S(=O)(=O)c1ccccc1)(C(F)(F)F)C(=O)N2c1ccc(Cl)cc1 ZINC000020069648 553675707 /nfs/dbraw/zinc/67/57/07/553675707.db2.gz UKZCXJJOKZMHTH-JOCHJYFZSA-N -1 3 512.937 4.609 50 30 KJEAHM CC1(C)CC2=C(C(=O)C1)[C@@]([N-]S(=O)(=O)c1ccccc1)(C(F)(F)F)C(=O)N2c1ccc(Cl)cc1 ZINC000020069650 553675640 /nfs/dbraw/zinc/67/56/40/553675640.db2.gz UKZCXJJOKZMHTH-QFIPXVFZSA-N -1 3 512.937 4.609 50 30 KJEAHM Cc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)C(=O)N(c3ccc(C)c(C)c3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000020069656 553675631 /nfs/dbraw/zinc/67/56/31/553675631.db2.gz ODSWBUXQPHPPPK-RUZDIDTESA-N -1 3 520.573 4.881 50 30 KJEAHM Cc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)C(=O)N(c3ccc(C)c(C)c3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000020069658 553675637 /nfs/dbraw/zinc/67/56/37/553675637.db2.gz ODSWBUXQPHPPPK-VWLOTQADSA-N -1 3 520.573 4.881 50 30 KJEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2[O-])[C@@H]1c1ccc(Cl)cc1 ZINC000020309288 553636846 /nfs/dbraw/zinc/63/68/46/553636846.db2.gz DIGIUOHJMYCBFP-FQEVSTJZSA-N -1 3 507.812 4.728 50 30 KJEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2[O-])[C@H]1c1ccc(Cl)cc1 ZINC000020309291 553636664 /nfs/dbraw/zinc/63/66/64/553636664.db2.gz DIGIUOHJMYCBFP-HXUWFJFHSA-N -1 3 507.812 4.728 50 30 KJEAHM COc1ccc(OC)c(S(=O)(=O)[N-]/N=C(/C)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c1 ZINC000020568832 553673945 /nfs/dbraw/zinc/67/39/45/553673945.db2.gz CEBXOZILSYPOLI-MIXAMLLLSA-N -1 3 509.628 4.956 50 30 KJEAHM COc1ccc(S(=O)(=O)N(Cc2c(Cl)cccc2Cl)CC2CCC(C(=O)N[O-])CC2)cc1 ZINC000020664996 553686513 /nfs/dbraw/zinc/68/65/13/553686513.db2.gz USYRIJVPGLFUDS-UHFFFAOYSA-N -1 3 501.432 4.505 50 30 KJEAHM Cc1cc(S(=O)(=O)N(Cc2c(Cl)cccc2Cl)CC2CCC(C(=O)N[O-])CC2)ccc1F ZINC000020665000 553686494 /nfs/dbraw/zinc/68/64/94/553686494.db2.gz HGGDLJIACKXBMN-UHFFFAOYSA-N -1 3 503.423 4.944 50 30 KJEAHM O=C(N[O-])C1CCC(CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000020665088 553686503 /nfs/dbraw/zinc/68/65/03/553686503.db2.gz XFLFFEYBQCEUAQ-UHFFFAOYSA-N -1 3 515.857 4.605 50 30 KJEAHM O=C(N[O-])C1CCC(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000020665320 553686765 /nfs/dbraw/zinc/68/67/65/553686765.db2.gz UNENTUCKGPDDEH-UHFFFAOYSA-N -1 3 504.958 4.862 50 30 KJEAHM O=C(N[O-])C1CCC(CN(Cc2cccc(Br)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000020665324 553686615 /nfs/dbraw/zinc/68/66/15/553686615.db2.gz KEQLVSDSFOLKDL-UHFFFAOYSA-N -1 3 515.857 4.605 50 30 KJEAHM CCOC(=O)c1cc(C#N)c(SCC(=O)[N-]c2onc(COC)c2-c2ccc(Cl)cc2)nc1C ZINC000023453223 553782773 /nfs/dbraw/zinc/78/27/73/553782773.db2.gz NCMQXCYBZTXKSZ-UHFFFAOYSA-N -1 3 500.964 4.624 50 30 KJEAHM O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C/c1cc(I)ccc1[O-] ZINC000033348086 553922146 /nfs/dbraw/zinc/92/21/46/553922146.db2.gz MFLIFOLOHOHUQS-RIYZIHGNSA-N -1 3 501.143 4.651 50 30 KJEAHM Cc1[nH]c2ccccc2c1CCn1c(=O)[n-]c(=O)c2c1NC(c1ccc(F)cc1)=NC2(C(F)(F)F)C(F)(F)F ZINC000033354876 553931953 /nfs/dbraw/zinc/93/19/53/553931953.db2.gz NIHQEBJZCKVZOH-UHFFFAOYSA-N -1 3 553.438 4.900 50 30 KJEAHM O=C(N[O-])C1CCC(CN(Cc2cccc(Br)c2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000033357036 553946095 /nfs/dbraw/zinc/94/60/95/553946095.db2.gz QKYWPTWKYMOROD-UHFFFAOYSA-N -1 3 549.409 4.971 50 30 KJEAHM CCCCCOc1ccc(-c2n[nH]c(=O)cc2NN=Cc2cc(Br)c([O-])c(OC)c2)cc1 ZINC000043191052 554297779 /nfs/dbraw/zinc/29/77/79/554297779.db2.gz FGWZQUIMDFMNSW-AFUMVMLFSA-N -1 3 501.381 4.929 50 30 KJEAHM COc1ccc(Nc2nc(N=NCc3cccc([N+](=O)[O-])c3OC)nc([N-]c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000049757407 554325230 /nfs/dbraw/zinc/32/52/30/554325230.db2.gz OLGAPOOAHYRCHH-AFUMVMLFSA-N -1 3 531.489 4.638 50 30 KJEAHM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc(Br)c1[O-] ZINC000053337416 554342153 /nfs/dbraw/zinc/34/21/53/554342153.db2.gz YVHGTIBEDUAJGM-HSZRJFAPSA-N -1 3 552.377 4.713 50 30 KJEAHM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc(Br)c1[O-] ZINC000053340256 554344224 /nfs/dbraw/zinc/34/42/24/554344224.db2.gz UHBSXXZGYMACJP-DEOSSOPVSA-N -1 3 566.404 4.756 50 30 KJEAHM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc(Br)c1[O-] ZINC000053340259 554344215 /nfs/dbraw/zinc/34/42/15/554344215.db2.gz UHBSXXZGYMACJP-XMMPIXPASA-N -1 3 566.404 4.756 50 30 KJEAHM CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1 ZINC000058986813 554371576 /nfs/dbraw/zinc/37/15/76/554371576.db2.gz OBBBKOICWAOUIL-QQXSKIMKSA-N -1 3 539.053 4.856 50 30 KJEAHM COc1cc(Br)c(Br)c(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c1[O-] ZINC000059706107 554425786 /nfs/dbraw/zinc/42/57/86/554425786.db2.gz AZWBFVDHABZCMT-CFRMEGHHSA-N -1 3 569.302 4.537 50 30 KJEAHM CCOc1ccccc1C(=O)NC(N(C)c1ccc([C@@]([O-])(C(=O)OC)C(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F ZINC000095725689 553710649 /nfs/dbraw/zinc/71/06/49/553710649.db2.gz VFTLCEPEHCCERJ-LJQANCHMSA-N -1 3 576.412 4.695 50 30 KJEAHM CCOc1ccccc1C(=O)NC(N(C)c1ccc([C@]([O-])(C(=O)OC)C(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F ZINC000095725690 553710622 /nfs/dbraw/zinc/71/06/22/553710622.db2.gz VFTLCEPEHCCERJ-IBGZPJMESA-N -1 3 576.412 4.695 50 30 KJEAHM CCOc1ccccc1C(=O)NC(Nc1ccc([C@@]([O-])(C(=O)OC)C(F)(F)F)cc1C)(C(F)(F)F)C(F)(F)F ZINC000095725693 553710628 /nfs/dbraw/zinc/71/06/28/553710628.db2.gz SUIHYKPBNZJORS-LJQANCHMSA-N -1 3 576.412 4.979 50 30 KJEAHM CCOc1ccccc1C(=O)NC(Nc1ccc([C@]([O-])(C(=O)OC)C(F)(F)F)cc1C)(C(F)(F)F)C(F)(F)F ZINC000095725694 553710658 /nfs/dbraw/zinc/71/06/58/553710658.db2.gz SUIHYKPBNZJORS-IBGZPJMESA-N -1 3 576.412 4.979 50 30 KJEAHM O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1[N-]NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000095742741 553712382 /nfs/dbraw/zinc/71/23/82/553712382.db2.gz HXHUGNKLVSZENK-UHFFFAOYSA-N -1 3 542.292 4.865 50 30 KJEAHM CCN1C(=O)/C(=C/c2cc(I)c([O-])c(OC)c2)S/C1=N/c1ccc(OC)cc1 ZINC000097466886 553758644 /nfs/dbraw/zinc/75/86/44/553758644.db2.gz RUOITXLKNASMMN-XAEZOWLJSA-N -1 3 510.353 4.638 50 30 KJEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000097946753 553781656 /nfs/dbraw/zinc/78/16/56/553781656.db2.gz DJJSKNLELQBTGB-ABSORMQESA-N -1 3 534.590 4.828 50 30 KJEAHM CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000097946753 553781654 /nfs/dbraw/zinc/78/16/54/553781654.db2.gz DJJSKNLELQBTGB-ABSORMQESA-N -1 3 534.590 4.828 50 30 KJEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000097946754 553781698 /nfs/dbraw/zinc/78/16/98/553781698.db2.gz DJJSKNLELQBTGB-BWSGXRDBSA-N -1 3 534.590 4.828 50 30 KJEAHM CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000097946754 553781695 /nfs/dbraw/zinc/78/16/95/553781695.db2.gz DJJSKNLELQBTGB-BWSGXRDBSA-N -1 3 534.590 4.828 50 30 KJEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1 ZINC000097948632 553795538 /nfs/dbraw/zinc/79/55/38/553795538.db2.gz RREQFEWCAWSGQV-MHZLTWQESA-N -1 3 588.620 4.980 50 30 KJEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1 ZINC000097948633 553795533 /nfs/dbraw/zinc/79/55/33/553795533.db2.gz RREQFEWCAWSGQV-HHHXNRCGSA-N -1 3 588.620 4.980 50 30 KJEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000097959615 553864811 /nfs/dbraw/zinc/86/48/11/553864811.db2.gz ZJMYGJQKPOXEDE-CYNGKWMKSA-N -1 3 546.601 4.994 50 30 KJEAHM C=CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000097959615 553864810 /nfs/dbraw/zinc/86/48/10/553864810.db2.gz ZJMYGJQKPOXEDE-CYNGKWMKSA-N -1 3 546.601 4.994 50 30 KJEAHM C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000097959616 553864852 /nfs/dbraw/zinc/86/48/52/553864852.db2.gz ZJMYGJQKPOXEDE-CWSBKQHBSA-N -1 3 546.601 4.994 50 30 KJEAHM C=CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000097959616 553864851 /nfs/dbraw/zinc/86/48/51/553864851.db2.gz ZJMYGJQKPOXEDE-CWSBKQHBSA-N -1 3 546.601 4.994 50 30 KJEAHM COc1cc(C=c2sc(=C(C#N)C(=O)Nc3cccc(Cl)c3)n(-c3ccccc3)c2=O)cc(Br)c1[O-] ZINC000097966680 553909646 /nfs/dbraw/zinc/90/96/46/553909646.db2.gz ILZDOHWYENDKFD-YZFIOTTDSA-N -1 3 582.863 4.820 50 30 KJEAHM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc(Br)c1[O-] ZINC000097968184 553928730 /nfs/dbraw/zinc/92/87/30/553928730.db2.gz NUZKTGYZOWHRPP-FATZIPQQSA-N -1 3 551.393 4.660 50 30 KJEAHM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc(Br)c1[O-] ZINC000097968185 553928795 /nfs/dbraw/zinc/92/87/95/553928795.db2.gz NUZKTGYZOWHRPP-PSLXWICFSA-N -1 3 551.393 4.660 50 30 KJEAHM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc(Br)c1[O-] ZINC000097968186 553928720 /nfs/dbraw/zinc/92/87/20/553928720.db2.gz NUZKTGYZOWHRPP-QKFKETGDSA-N -1 3 551.393 4.660 50 30 KJEAHM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc(Br)c1[O-] ZINC000097968187 553928853 /nfs/dbraw/zinc/92/88/53/553928853.db2.gz NUZKTGYZOWHRPP-LFVRLGFBSA-N -1 3 551.393 4.660 50 30 KJEAHM Cc1csc(C(C#N)=C([O-])CSC2=NC(=Cc3ccc4c(c3)OCO4)C(=O)N2c2ccc(C)cc2)n1 ZINC000097996858 554038761 /nfs/dbraw/zinc/03/87/61/554038761.db2.gz UNOZVVIIUFNRGT-MVHAPSEQSA-N -1 3 516.604 4.842 50 30 KJEAHM Cc1csc(C(C#N)=C([O-])CSC2=NC(=Cc3ccc4c(c3)OCO4)C(=O)N2c2ccc(C)cc2)n1 ZINC000097996859 554038752 /nfs/dbraw/zinc/03/87/52/554038752.db2.gz UNOZVVIIUFNRGT-SVRLSDIQSA-N -1 3 516.604 4.842 50 30 KJEAHM CCOC(=O)[C@]([O-])(c1ccc(NC(=O)N[C@](C(=O)OCC)(c2ccc(F)cc2)C(F)(F)F)c(C)c1)C(F)(F)F ZINC000098042939 554123164 /nfs/dbraw/zinc/12/31/64/554123164.db2.gz RDSSXVKZBLGSJA-FCHUYYIVSA-N -1 3 568.442 4.590 50 30 KJEAHM CCOC(=O)[C@]([O-])(c1ccc(NC(=O)N[C@@](C(=O)OCC)(c2ccc(F)cc2)C(F)(F)F)c(C)c1)C(F)(F)F ZINC000098042940 554123130 /nfs/dbraw/zinc/12/31/30/554123130.db2.gz RDSSXVKZBLGSJA-FGZHOGPDSA-N -1 3 568.442 4.590 50 30 KJEAHM CCOC(=O)[C@@]([O-])(c1ccc(NC(=O)N[C@](C(=O)OCC)(c2ccc(F)cc2)C(F)(F)F)c(C)c1)C(F)(F)F ZINC000098042941 554123082 /nfs/dbraw/zinc/12/30/82/554123082.db2.gz RDSSXVKZBLGSJA-VXKWHMMOSA-N -1 3 568.442 4.590 50 30 KJEAHM CCOC(=O)[C@](NC(=O)Nc1ccc([C@]([O-])(C(=O)OCC)C(F)(F)F)cc1C)(c1ccc(F)cc1)C(F)(F)F ZINC000098042942 554123146 /nfs/dbraw/zinc/12/31/46/554123146.db2.gz RDSSXVKZBLGSJA-YADHBBJMSA-N -1 3 568.442 4.590 50 30 KJEAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)C(=O)N(c3ccc(Cl)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000098042994 554123514 /nfs/dbraw/zinc/12/35/14/554123514.db2.gz LUHFQNRCSWMPIO-XMMPIXPASA-N -1 3 569.989 4.568 50 30 KJEAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)C(=O)N(c3ccc(Cl)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000098042995 554123545 /nfs/dbraw/zinc/12/35/45/554123545.db2.gz LUHFQNRCSWMPIO-DEOSSOPVSA-N -1 3 569.989 4.568 50 30 KJEAHM O=C(CSc1nnc([N-][NH+]=Cc2c[nH]c3ccccc23)[n-]1)Nc1nnc(SCc2ccccc2)s1 ZINC000098045973 554134967 /nfs/dbraw/zinc/13/49/67/554134967.db2.gz DNRLDUMEPXNETF-BHGWPJFGSA-N -1 3 521.657 4.607 50 30 KJEAHM COc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc(Br)c1[O-] ZINC000098046589 554141206 /nfs/dbraw/zinc/14/12/06/554141206.db2.gz KYPBJJPPQOSXLG-JOCHJYFZSA-N -1 3 552.381 4.775 50 30 KJEAHM CCCCCCCCNC(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccccc3OCC)cc2c1[O-] ZINC000098049761 554168773 /nfs/dbraw/zinc/16/87/73/554168773.db2.gz QJPJWJUUYRMXQL-UHFFFAOYSA-N -1 3 513.660 4.842 50 30 KJEAHM COc1cc(Br)cc(/C=N/c2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1[O-] ZINC000100025133 554183304 /nfs/dbraw/zinc/18/33/04/554183304.db2.gz SEYDOTLVXKHEPU-MFKUBSTISA-N -1 3 500.418 4.938 50 30 KJEAHM Cc1cc(C)nc(N=C([N-]C(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@@H]3CCCC[C@@H]3C2=O)Nc2cccc(Cl)c2)n1 ZINC000100120172 554224134 /nfs/dbraw/zinc/22/41/34/554224134.db2.gz RSLZMPBDZBJUMZ-DSNGMDLFSA-N -1 3 559.070 4.940 50 30 KJEAHM Cc1cc(C)nc(N=C([N-]C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3CCCC[C@@H]3C2=O)Nc2cccc(Cl)c2)n1 ZINC000100120175 554224140 /nfs/dbraw/zinc/22/41/40/554224140.db2.gz RSLZMPBDZBJUMZ-GVAUOCQISA-N -1 3 559.070 4.940 50 30 KJEAHM CCOC(=O)c1sc([N-]N=C(C(=O)Nc2ccc(OC)cc2)C(=O)c2ccc([N+](=O)[O-])cc2)c(C(=O)OCC)c1C ZINC000100207844 554248298 /nfs/dbraw/zinc/24/82/98/554248298.db2.gz FPLDDPLHRGZTOT-ANYBSYGZSA-N -1 3 582.591 4.616 50 30 KJEAHM CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(I)c([O-])c(OC)c2)C1=O ZINC000100377804 554360978 /nfs/dbraw/zinc/36/09/78/554360978.db2.gz DIGXHBTVUSHPMT-WJDWOHSUSA-N -1 3 523.348 4.549 50 30 KJEAHM [O-]c1c(I)cc(I)cc1/C=N/N1CCN(Cc2cccc3ccccc32)CC1 ZINC000100460514 554397712 /nfs/dbraw/zinc/39/77/12/554397712.db2.gz PVMYFFZPACJSGY-AFUMVMLFSA-N -1 3 597.238 4.906 50 30 KJEAHM CCOc1cc(CN=Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc(I)c1[O-] ZINC000100498756 554404920 /nfs/dbraw/zinc/40/49/20/554404920.db2.gz XUVGHCPXHNVOHZ-VULFUBBASA-N -1 3 577.402 4.900 50 30 KJEAHM CCOC(=O)c1sc([N-]N=C(C(=O)Nc2cccc(OC)c2)C(=O)c2ccc([N+](=O)[O-])cc2)c(C(=O)OCC)c1C ZINC000100844885 554490876 /nfs/dbraw/zinc/49/08/76/554490876.db2.gz RQWDZYCRPCLEQE-XHLNEMQHSA-N -1 3 582.591 4.616 50 30 KJEAHM Cc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)C(=O)N(c3cccc(Cl)c3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000100934109 554528608 /nfs/dbraw/zinc/52/86/08/554528608.db2.gz IFDPVUHHBCLZCY-HSZRJFAPSA-N -1 3 526.964 4.918 50 30 KJEAHM Cc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)C(=O)N(c3cccc(Cl)c3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000100934112 554528573 /nfs/dbraw/zinc/52/85/73/554528573.db2.gz IFDPVUHHBCLZCY-QHCPKHFHSA-N -1 3 526.964 4.918 50 30 KJEAHM COc1ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)c(I)c1[O-] ZINC000101012823 554558434 /nfs/dbraw/zinc/55/84/34/554558434.db2.gz FSELNUSGRJMTRY-OAQYLSRUSA-N -1 3 542.398 4.818 50 30 KJEAHM COc1ccc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)c(I)c1[O-] ZINC000101012826 554558501 /nfs/dbraw/zinc/55/85/01/554558501.db2.gz FSELNUSGRJMTRY-NRFANRHFSA-N -1 3 542.398 4.818 50 30 KJEAHM C=CCn1c(SCc2nc(=O)c3c(C)c(C(=O)OC)sc3[n-]2)nc2scc(-c3ccccc3)c2c1=O ZINC000101033312 554565367 /nfs/dbraw/zinc/56/53/67/554565367.db2.gz QYYWKWMYQBMJAV-UHFFFAOYSA-N -1 3 536.660 4.996 50 30 KJEAHM COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000101204748 554674756 /nfs/dbraw/zinc/67/47/56/554674756.db2.gz QRBJSCWEDLTVTB-WGDIFIGCSA-N -1 3 602.478 4.732 50 30 KJEAHM COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000101204751 554674934 /nfs/dbraw/zinc/67/49/34/554674934.db2.gz QRBJSCWEDLTVTB-QUGAMOGWSA-N -1 3 602.478 4.732 50 30 KJEAHM COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000101204754 554674945 /nfs/dbraw/zinc/67/49/45/554674945.db2.gz QRBJSCWEDLTVTB-MRDQGFSESA-N -1 3 602.478 4.732 50 30 KJEAHM COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000101204758 554674947 /nfs/dbraw/zinc/67/49/47/554674947.db2.gz QRBJSCWEDLTVTB-QLXKLKPCSA-N -1 3 602.478 4.732 50 30 KJEAHM COc1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(OC(C(F)(F)F)C(F)(F)F)n2)c(OC)c1 ZINC000101405581 554761560 /nfs/dbraw/zinc/76/15/60/554761560.db2.gz LZIHJUMMLPBOMI-ORBVJSQLSA-N -1 3 561.399 4.859 50 30 KJEAHM COc1cc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc(I)c1O ZINC000102046469 554870174 /nfs/dbraw/zinc/87/01/74/554870174.db2.gz UROZMYLWAZBXEO-IBGZPJMESA-N -1 3 557.388 4.685 50 30 KJEAHM COc1cc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CC(C)(C)C3)cc(I)c1O ZINC000102046474 554870282 /nfs/dbraw/zinc/87/02/82/554870282.db2.gz UROZMYLWAZBXEO-LJQANCHMSA-N -1 3 557.388 4.685 50 30 KJEAHM COc1cc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O ZINC000102052614 554871956 /nfs/dbraw/zinc/87/19/56/554871956.db2.gz XNAXJMSWLTYVPO-PPHZAIPVSA-N -1 3 539.588 4.855 50 30 KJEAHM COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccc(Br)cc2)cc(OC)c1OC ZINC000102052651 554871974 /nfs/dbraw/zinc/87/19/74/554871974.db2.gz JBFVDUUAWJWZTN-RBZFPXEDSA-N -1 3 526.387 4.862 50 30 KJEAHM COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2cccc(Br)c2)cc(OC)c1OC ZINC000102052724 554871912 /nfs/dbraw/zinc/87/19/12/554871912.db2.gz VZIYLFGZVRXQEL-RBZFPXEDSA-N -1 3 526.387 4.862 50 30 KJEAHM COc1ccc([N-]S(=O)(=O)c2cccc(N3CC(=O)C(c4nc(-c5ccc(Cl)cc5)cs4)=C3N)c2)cc1 ZINC000102234337 554901181 /nfs/dbraw/zinc/90/11/81/554901181.db2.gz AMPPUOORUFRGGN-UHFFFAOYSA-N -1 3 553.065 4.990 50 30 KJEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000102482521 554937384 /nfs/dbraw/zinc/93/73/84/554937384.db2.gz NHBOUIHVQILMPP-JBCNATCCSA-N -1 3 506.580 4.744 50 30 KJEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc(OC)c(C)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000102482529 554937350 /nfs/dbraw/zinc/93/73/50/554937350.db2.gz NHBOUIHVQILMPP-MRJHHRETSA-N -1 3 506.580 4.744 50 30 KJEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000102510063 554946068 /nfs/dbraw/zinc/94/60/68/554946068.db2.gz GIUUQFPHAAKALR-ZHHPLPSFSA-N -1 3 515.448 5.000 50 30 KJEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000102510072 554946019 /nfs/dbraw/zinc/94/60/19/554946019.db2.gz GIUUQFPHAAKALR-AYWGPLOBSA-N -1 3 515.448 5.000 50 30 KJEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2ccc(C)cc2)nc1C ZINC000102516951 554948225 /nfs/dbraw/zinc/94/82/25/554948225.db2.gz GBGUHVTZMQIBIE-JBCNATCCSA-N -1 3 506.580 4.880 50 30 KJEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2ccc(C)cc2)nc1C ZINC000102516959 554948243 /nfs/dbraw/zinc/94/82/43/554948243.db2.gz GBGUHVTZMQIBIE-MRJHHRETSA-N -1 3 506.580 4.880 50 30 KJEAHM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc(Br)c1[O-] ZINC000102560939 554967938 /nfs/dbraw/zinc/96/79/38/554967938.db2.gz VFDIVLNKVRBDIP-ZHHPLPSFSA-N -1 3 552.377 4.556 50 30 KJEAHM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc(Br)c1[O-] ZINC000102560947 554967868 /nfs/dbraw/zinc/96/78/68/554967868.db2.gz VFDIVLNKVRBDIP-AYWGPLOBSA-N -1 3 552.377 4.556 50 30 KJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1OC ZINC000102570320 554970341 /nfs/dbraw/zinc/97/03/41/554970341.db2.gz VUDSEYZKFVVDLT-SBXHHDGASA-N -1 3 506.942 4.942 50 30 KJEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1OC ZINC000102570326 554970331 /nfs/dbraw/zinc/97/03/31/554970331.db2.gz VUDSEYZKFVVDLT-NXLSWJSLSA-N -1 3 506.942 4.942 50 30 KJEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3ccc(O)cc3)sc2c1 ZINC000102584774 554973054 /nfs/dbraw/zinc/97/30/54/554973054.db2.gz IZCCMLPLOAGQCG-FSISNWKMSA-N -1 3 514.559 4.960 50 30 KJEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@@H]3c3ccc(O)cc3)sc2c1 ZINC000102584781 554973071 /nfs/dbraw/zinc/97/30/71/554973071.db2.gz IZCCMLPLOAGQCG-GMBUILNLSA-N -1 3 514.559 4.960 50 30 KJEAHM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc(Br)c1[O-] ZINC000102605750 554978462 /nfs/dbraw/zinc/97/84/62/554978462.db2.gz MQJRTZFWXIPYCS-HPASZNQBSA-N -1 3 551.393 4.504 50 30 KJEAHM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc(Br)c1[O-] ZINC000102605755 554978442 /nfs/dbraw/zinc/97/84/42/554978442.db2.gz MQJRTZFWXIPYCS-CSVYKXDMSA-N -1 3 551.393 4.504 50 30 KJEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1 ZINC000102609602 554980852 /nfs/dbraw/zinc/98/08/52/554980852.db2.gz YTJMVMHTMNMZCU-YDJIHCHBSA-N -1 3 536.264 4.975 50 30 KJEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000102609606 554980753 /nfs/dbraw/zinc/98/07/53/554980753.db2.gz YTJMVMHTMNMZCU-NHFXJNLRSA-N -1 3 536.264 4.975 50 30 KJEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@@H](C)O5)[C@H]3c3ccc(O)cc3)sc2c1 ZINC000102664070 555001178 /nfs/dbraw/zinc/00/11/78/555001178.db2.gz IZCCMLPLOAGQCG-WGQAXHKASA-N -1 3 514.559 4.960 50 30 KJEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc5c(c4)C[C@H](C)O5)[C@H]3c3ccc(O)cc3)sc2c1 ZINC000102664072 555001077 /nfs/dbraw/zinc/00/10/77/555001077.db2.gz IZCCMLPLOAGQCG-KNZGKXHUSA-N -1 3 514.559 4.960 50 30 KJEAHM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc(Br)c1[O-] ZINC000102674340 555003487 /nfs/dbraw/zinc/00/34/87/555003487.db2.gz MQJRTZFWXIPYCS-CHDCXXRXSA-N -1 3 551.393 4.504 50 30 KJEAHM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc(Br)c1[O-] ZINC000102674341 555003549 /nfs/dbraw/zinc/00/35/49/555003549.db2.gz MQJRTZFWXIPYCS-DZSUXXLQSA-N -1 3 551.393 4.504 50 30 KJEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccc(O)c(OC)c2)c1 ZINC000102694867 555010081 /nfs/dbraw/zinc/01/00/81/555010081.db2.gz WOMSZRDLVHQVBU-ZHHPLPSFSA-N -1 3 502.548 4.954 50 30 KJEAHM COc1cccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccc(O)c(OC)c2)c1 ZINC000102694870 555010024 /nfs/dbraw/zinc/01/00/24/555010024.db2.gz WOMSZRDLVHQVBU-AYWGPLOBSA-N -1 3 502.548 4.954 50 30 KJEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102695989 555011151 /nfs/dbraw/zinc/01/11/51/555011151.db2.gz UXDRUKKBTZXSOW-JBCNATCCSA-N -1 3 506.580 4.996 50 30 KJEAHM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2ccc(C(C)C)cc2)nc1C ZINC000102695993 555011063 /nfs/dbraw/zinc/01/10/63/555011063.db2.gz UXDRUKKBTZXSOW-MRJHHRETSA-N -1 3 506.580 4.996 50 30 KJEAHM COc1cc([C@@H]2C(=C([O-])c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000102715358 555018629 /nfs/dbraw/zinc/01/86/29/555018629.db2.gz NINZGFRDQLBRHN-SBXHHDGASA-N -1 3 500.507 4.788 50 30 KJEAHM COc1cc([C@H]2C(=C([O-])c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC ZINC000102715360 555018686 /nfs/dbraw/zinc/01/86/86/555018686.db2.gz NINZGFRDQLBRHN-NXLSWJSLSA-N -1 3 500.507 4.788 50 30 KJEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3cccc(OC)c3OC)sc2c1 ZINC000102857387 555088494 /nfs/dbraw/zinc/08/84/94/555088494.db2.gz VIFDUZGCBWRRRP-HOGKFDNTSA-N -1 3 502.548 4.948 50 30 KJEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3cccc(OC)c3OC)sc2c1 ZINC000102857389 555088532 /nfs/dbraw/zinc/08/85/32/555088532.db2.gz VIFDUZGCBWRRRP-MOBKVPTQSA-N -1 3 502.548 4.948 50 30 KJEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000102857898 555089167 /nfs/dbraw/zinc/08/91/67/555089167.db2.gz HPUROXKCOHGSHJ-ZHHPLPSFSA-N -1 3 502.548 4.948 50 30 KJEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3ccc(OC)c(OC)c3)sc2c1 ZINC000102857900 555089129 /nfs/dbraw/zinc/08/91/29/555089129.db2.gz HPUROXKCOHGSHJ-AYWGPLOBSA-N -1 3 502.548 4.948 50 30 KJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2cccc(OC)c2)cc1 ZINC000102864413 555094242 /nfs/dbraw/zinc/09/42/42/555094242.db2.gz XKKRKYWPWWIMRL-AYWGPLOBSA-N -1 3 502.548 4.948 50 30 KJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2cccc(OC)c2)cc1 ZINC000102864416 555094189 /nfs/dbraw/zinc/09/41/89/555094189.db2.gz XKKRKYWPWWIMRL-ZHHPLPSFSA-N -1 3 502.548 4.948 50 30 KJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccccc2OC)cc1 ZINC000102877658 555106936 /nfs/dbraw/zinc/10/69/36/555106936.db2.gz QZECBDKASQVCTN-AYWGPLOBSA-N -1 3 502.548 4.948 50 30 KJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccccc2OC)cc1 ZINC000102877660 555106948 /nfs/dbraw/zinc/10/69/48/555106948.db2.gz QZECBDKASQVCTN-ZHHPLPSFSA-N -1 3 502.548 4.948 50 30 KJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102879357 555108818 /nfs/dbraw/zinc/10/88/18/555108818.db2.gz GOICJWRYDKHXOQ-ZHHPLPSFSA-N -1 3 502.548 4.948 50 30 KJEAHM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102879359 555108721 /nfs/dbraw/zinc/10/87/21/555108721.db2.gz GOICJWRYDKHXOQ-AYWGPLOBSA-N -1 3 502.548 4.948 50 30 KJEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)c(C)c2)[C@H]1c1ccc(Br)cc1 ZINC000102881121 555109787 /nfs/dbraw/zinc/10/97/87/555109787.db2.gz QQGNBNKRESKAER-HOGKFDNTSA-N -1 3 501.421 4.530 50 30 KJEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Br)cc1 ZINC000102881126 555109896 /nfs/dbraw/zinc/10/98/96/555109896.db2.gz QQGNBNKRESKAER-MOBKVPTQSA-N -1 3 501.421 4.530 50 30 KJEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000102883247 555111727 /nfs/dbraw/zinc/11/17/27/555111727.db2.gz IHRMJQWFQDZYTK-ZHHPLPSFSA-N -1 3 502.548 4.948 50 30 KJEAHM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4ccccc4)[C@@H]3c3cc(OC)ccc3OC)sc2c1 ZINC000102883249 555111694 /nfs/dbraw/zinc/11/16/94/555111694.db2.gz IHRMJQWFQDZYTK-AYWGPLOBSA-N -1 3 502.548 4.948 50 30 KJEAHM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc(Br)c1[O-] ZINC000102896804 555136871 /nfs/dbraw/zinc/13/68/71/555136871.db2.gz LPRQICDIWMERSG-SBXHHDGASA-N -1 3 566.404 4.599 50 30 KJEAHM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc(Br)c1[O-] ZINC000102896805 555136961 /nfs/dbraw/zinc/13/69/61/555136961.db2.gz LPRQICDIWMERSG-NXLSWJSLSA-N -1 3 566.404 4.599 50 30 KJEAHM CCc1ccc([C@@H]2C(=C([O-])c3ccc(OC)cc3C)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000102925596 555149876 /nfs/dbraw/zinc/14/98/76/555149876.db2.gz BHBNBDYNFCUSRC-JBCNATCCSA-N -1 3 506.580 4.744 50 30 KJEAHM CCc1ccc([C@H]2C(=C([O-])c3ccc(OC)cc3C)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 ZINC000102925599 555149859 /nfs/dbraw/zinc/14/98/59/555149859.db2.gz BHBNBDYNFCUSRC-MRJHHRETSA-N -1 3 506.580 4.744 50 30 KJEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2C)[C@H]1c1ccc(Br)cc1 ZINC000102926087 555150387 /nfs/dbraw/zinc/15/03/87/555150387.db2.gz WUSRTLZYVWEWNC-HOGKFDNTSA-N -1 3 501.421 4.530 50 30 KJEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2C)[C@@H]1c1ccc(Br)cc1 ZINC000102926089 555150422 /nfs/dbraw/zinc/15/04/22/555150422.db2.gz WUSRTLZYVWEWNC-MOBKVPTQSA-N -1 3 501.421 4.530 50 30 KJEAHM O=c1[nH]c2c(-c3nc(-c4ccc(Cl)cc4)cs3)c([O-])cn2c2ccc(I)cc12 ZINC000102944130 555171189 /nfs/dbraw/zinc/17/11/89/555171189.db2.gz VAVBXCFHFYHSPU-UHFFFAOYSA-N -1 3 519.751 4.569 50 30 KJEAHM C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)[N-]c2nnc(SCC)s2)c1 ZINC000103050900 555233245 /nfs/dbraw/zinc/23/32/45/555233245.db2.gz LZOYFALMCCVPBP-UHFFFAOYSA-N -1 3 525.077 4.946 50 30 KJEAHM CCOC(=O)c1cc(C#N)c(SCC(=O)[N-]c2onc(COC)c2-c2cccc(C(F)(F)F)c2)nc1C ZINC000103092812 555271839 /nfs/dbraw/zinc/27/18/39/555271839.db2.gz LJVZYJORKGLTKJ-UHFFFAOYSA-N -1 3 534.516 4.989 50 30 KJEAHM CCN(CC)C(=O)c1sc([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)OC)c1C ZINC000103610009 555455202 /nfs/dbraw/zinc/45/52/02/555455202.db2.gz LXXJMABXBPJHPS-UHFFFAOYSA-N -1 3 516.382 4.732 50 30 KJEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@H]2c2ccc(C)cc2)nc1C ZINC000103928943 571370067 /nfs/dbraw/zinc/37/00/67/571370067.db2.gz MSSBIXLHRJLXTN-JBCNATCCSA-N -1 3 506.580 4.880 50 30 KJEAHM CCOC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)c(C)c3)[C@@H]2c2ccc(C)cc2)nc1C ZINC000103928947 571370085 /nfs/dbraw/zinc/37/00/85/571370085.db2.gz MSSBIXLHRJLXTN-MRJHHRETSA-N -1 3 506.580 4.880 50 30 KJEAHM CCN(CCCCNC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)c1ccc2c(=O)[nH][n-]c(=O)c2c1 ZINC000118915449 571443916 /nfs/dbraw/zinc/44/39/16/571443916.db2.gz JSEWGWPMIFTGAC-WOGQHTPQSA-N -1 3 619.807 4.635 50 30 KJEAHM COc1c(I)cc(I)cc1CN=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(N2CCCC2)n1 ZINC000150347907 571460956 /nfs/dbraw/zinc/46/09/56/571460956.db2.gz PBLOEYCFLHXTOE-MSXFZWOLSA-N -1 3 686.252 4.787 50 30 KJEAHM Cc1cc(C)nc(N=C([N-]C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)Nc2cccc(Cl)c2)n1 ZINC000244796088 572200336 /nfs/dbraw/zinc/20/03/36/572200336.db2.gz RSLZMPBDZBJUMZ-SDHSZQHLSA-N -1 3 559.070 4.940 50 30 KJEAHM CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2c1c([O-])c(OC)c(Br)c2CC(C)=NO ZINC000252518072 572262327 /nfs/dbraw/zinc/26/23/27/572262327.db2.gz ZDSMTFUXXUYCSA-UHFFFAOYSA-N -1 3 505.365 4.994 50 30 KJEAHM CCOc1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCCCC3)n2)c(OCC)c1 ZINC000252594884 572266941 /nfs/dbraw/zinc/26/69/41/572266941.db2.gz BWSQQYPXNMSXSN-UHFFFAOYSA-N -1 3 506.567 4.757 50 30 KJEAHM CCOC(=O)C(=N[N-]c1ccc(-c2ccc(N=NC(C(C)=O)C(=O)OCC)c(Cl)c2)cc1Cl)C(C)=O ZINC000252604373 572267628 /nfs/dbraw/zinc/26/76/28/572267628.db2.gz FZCVNSYPBNSXGM-UHFFFAOYSA-N -1 3 535.384 4.500 50 30 KJEAHM CCOc1cc(Br)c(Br)c(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c1[O-] ZINC000252610069 572268164 /nfs/dbraw/zinc/26/81/64/572268164.db2.gz HYVWJVQLXUQFDN-UHFFFAOYSA-N -1 3 583.329 4.928 50 30 KJEAHM [O-]c1ccc(I)cc1CN=Nc1nc(NCc2ccccc2)nc(Nc2ccccc2)n1 ZINC000252620946 572269490 /nfs/dbraw/zinc/26/94/90/572269490.db2.gz MPRSFMSBBSUNIU-UHFFFAOYSA-N -1 3 537.365 4.984 50 30 KJEAHM CCN1C(=O)/C(=C\c2cc(I)c([O-])c(OC)c2)SC1=Nc1ccc(OC)cc1 ZINC000252627454 572270803 /nfs/dbraw/zinc/27/08/03/572270803.db2.gz RUOITXLKNASMMN-BNCGLULESA-N -1 3 510.353 4.638 50 30 KJEAHM CCN1C(=O)/C(=C/c2cc(I)c([O-])c(OC)c2)SC1=Nc1ccc(OC)cc1 ZINC000252627455 572270774 /nfs/dbraw/zinc/27/07/74/572270774.db2.gz RUOITXLKNASMMN-GNYMFXGWSA-N -1 3 510.353 4.638 50 30 KJEAHM [O-]c1c(I)cc(I)cc1C=NN=c1nc(Nc2cccc3ccccc32)[nH]c(N2CCOCC2)n1 ZINC000252628126 572270907 /nfs/dbraw/zinc/27/09/07/572270907.db2.gz SINMVHNXSSRVNR-UHFFFAOYSA-N -1 3 693.287 4.966 50 30 KJEAHM COc1cc(C=NN2C(=O)c3ccccc3N[C@@]2(C)c2cccc([N+](=O)[O-])c2)cc(Br)c1[O-] ZINC000252633174 572271629 /nfs/dbraw/zinc/27/16/29/572271629.db2.gz WBBDRLYXNCTPRP-HSZRJFAPSA-N -1 3 511.332 4.846 50 30 aggregator KJEAHM COc1cc(C=NN2C(=O)c3ccccc3N[C@]2(C)c2cccc([N+](=O)[O-])c2)cc(Br)c1[O-] ZINC000252633175 572271574 /nfs/dbraw/zinc/27/15/74/572271574.db2.gz WBBDRLYXNCTPRP-QHCPKHFHSA-N -1 3 511.332 4.846 50 30 aggregator KJEAHM [O-]c1c(Br)cc(Br)cc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000252636145 572271864 /nfs/dbraw/zinc/27/18/64/572271864.db2.gz XFDXQSAOVIQVNL-UHFFFAOYSA-N -1 3 539.276 4.529 50 30 KJEAHM CCCCCN1c2ccccc2C(=N[N-]c2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[N+](=O)[O-])C1=O ZINC000254590292 1067149405 /nfs/dbraw/zinc/14/94/05/1067149405.db2.gz YEZTVVBYUFSMNZ-UHFFFAOYSA-N -1 3 537.598 4.757 50 30 KJEAHM CCCCCN1c2ccccc2C(=NNc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2[N+](=O)[O-])C1=O ZINC000254590292 1067149399 /nfs/dbraw/zinc/14/93/99/1067149399.db2.gz YEZTVVBYUFSMNZ-UHFFFAOYSA-N -1 3 537.598 4.757 50 30 KJEAHM Cc1nn(-c2ccccc2)c(N2CCCC2)c1CN=Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1[N+](=O)[O-] ZINC000254824969 1067154281 /nfs/dbraw/zinc/15/42/81/1067154281.db2.gz VDKLVZLILONIGN-UHFFFAOYSA-N -1 3 545.625 4.936 50 30 aggregator KJEAHM COc1ccc(NC(=O)C(=NNc2cccc(S(=O)(=O)[N-]c3ccc(SC(F)F)cc3)c2)C(C)=O)cc1 ZINC000254827110 1067154233 /nfs/dbraw/zinc/15/42/33/1067154233.db2.gz XKJGQWHILBFFSC-UHFFFAOYSA-N -1 3 548.593 4.806 50 30 KJEAHM COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2c(C)nn(-c3ccccc3)c2N2CCCC2)cc1 ZINC000254841041 1067155018 /nfs/dbraw/zinc/15/50/18/1067155018.db2.gz HKQZPOTWQYWWJN-UHFFFAOYSA-N -1 3 575.651 4.945 50 30 KJEAHM COc1ccc([N-]S(=O)(=O)c2ccc(NNC(=CC(=O)Nc3cccnc3)c3ccccc3)c([N+](=O)[O-])c2)cc1 ZINC000254905145 1067156156 /nfs/dbraw/zinc/15/61/56/1067156156.db2.gz HRMBYHBDCRIJIN-UHFFFAOYSA-N -1 3 560.592 4.644 50 30 KJEAHM C=C(C)COc1ccc([C@H](CC(=O)OC)c2oc(CN3CCc4cc(OC)c(OC)cc4C3)cc(=O)c2[O-])cc1OC ZINC000263586390 572123208 /nfs/dbraw/zinc/12/32/08/572123208.db2.gz UACISEZIBQBSIX-DEOSSOPVSA-N -1 3 579.646 4.579 50 30 KJEAHM C=C(C)COc1ccc([C@@H](CC(=O)OC)c2oc(CN3CCc4cc(OC)c(OC)cc4C3)cc(=O)c2[O-])cc1OC ZINC000263586391 572123043 /nfs/dbraw/zinc/12/30/43/572123043.db2.gz UACISEZIBQBSIX-XMMPIXPASA-N -1 3 579.646 4.579 50 30 KJEAHM COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(Nc2cccc(-c3nc(C)cc(=O)[n-]3)c2)C[C@H]1C ZINC000524731553 1066215288 /nfs/dbraw/zinc/21/52/88/1066215288.db2.gz BMQOSNNNJWQKSG-QWVSSGJLSA-N -1 3 521.957 4.747 50 30 KJEAHM CCOC(=O)[C@@]([O-])(c1ccc(NC2=CC(=O)[C@@]3(Oc4c(c(OC)cc(OC)c4Cl)C3=O)[C@H](C)C2)c(OC)c1)C(F)(F)F ZINC000604405577 1066500527 /nfs/dbraw/zinc/50/05/27/1066500527.db2.gz QYVYSZDWEDLFGK-CHRSVLPWSA-N -1 3 613.969 4.598 50 30 KJEAHM CCOC(=O)[C@]([O-])(c1ccc(NC2=CC(=O)[C@@]3(Oc4c(c(OC)cc(OC)c4Cl)C3=O)[C@H](C)C2)c(OC)c1)C(F)(F)F ZINC000604405578 1066500796 /nfs/dbraw/zinc/50/07/96/1066500796.db2.gz QYVYSZDWEDLFGK-CQCPGSCXSA-N -1 3 613.969 4.598 50 30 KJEAHM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)Nc3ccc4nc(CC(C)C)[nH]c4c3)C1=O)O2 ZINC000604405922 1066500820 /nfs/dbraw/zinc/50/08/20/1066500820.db2.gz XAKMVKITWGNGNU-UDKXPFRISA-N -1 3 515.566 4.756 50 30 KJEAHM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)Nc3ccc4[nH]c(CC(C)C)nc4c3)C1=O)O2 ZINC000604405922 1066500816 /nfs/dbraw/zinc/50/08/16/1066500816.db2.gz XAKMVKITWGNGNU-UDKXPFRISA-N -1 3 515.566 4.756 50 30 KJEAHM COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(Nc2cccc(-c3nc(C)cc(=O)[n-]3)c2)C[C@@H]1C ZINC000888089725 1066399361 /nfs/dbraw/zinc/39/93/61/1066399361.db2.gz BMQOSNNNJWQKSG-CEXHIMGSSA-N -1 3 521.957 4.747 50 30 KJEAHM COc1cc(OC)c(Cl)c2c1C(=O)[C@]1(O2)C(=O)C=C(Nc2cccc(-c3nc(C)cc(=O)[n-]3)c2)C[C@@H]1C ZINC000888089726 1066399217 /nfs/dbraw/zinc/39/92/17/1066399217.db2.gz BMQOSNNNJWQKSG-JGTBNHKDSA-N -1 3 521.957 4.747 50 30 KJEAHM COc1cc(OC)c(Cl)c2c1C(=O)[C@]1(O2)C(=O)C=C(Nc2cccc(-c3nc(C)cc(=O)[n-]3)c2)C[C@H]1C ZINC000888089727 1066399075 /nfs/dbraw/zinc/39/90/75/1066399075.db2.gz BMQOSNNNJWQKSG-PFUSGODGSA-N -1 3 521.957 4.747 50 30 KJEAHM CC(=O)c1c2c(c([O-])c(C)c1O)[C@@]1(C)C(=CC(=O)C(=C(C)Nc3ccc4nc(CC(C)C)[nH]c4c3)C1=O)O2 ZINC000888090834 1066403321 /nfs/dbraw/zinc/40/33/21/1066403321.db2.gz XAKMVKITWGNGNU-RTDYUYJESA-N -1 3 515.566 4.756 50 30 KJEAHM CC(=O)c1c2c(c([O-])c(C)c1O)[C@@]1(C)C(=CC(=O)C(=C(C)Nc3ccc4[nH]c(CC(C)C)nc4c3)C1=O)O2 ZINC000888090834 1066403315 /nfs/dbraw/zinc/40/33/15/1066403315.db2.gz XAKMVKITWGNGNU-RTDYUYJESA-N -1 3 515.566 4.756 50 30 KJEAHM