smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000001134554 551616570 /nfs/dbraw/zinc/61/65/70/551616570.db2.gz YBPWGMYPMJIFNA-HXUWFJFHSA-N -1 3 505.409 3.626 50 30 KHEAHM COc1cc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1[O-] ZINC000001134555 551616606 /nfs/dbraw/zinc/61/66/06/551616606.db2.gz YBPWGMYPMJIFNA-FQEVSTJZSA-N -1 3 505.409 3.626 50 30 KHEAHM O=C1CS/C(=N/N=C/c2c(OS(=O)(=O)c3ccc(I)cc3)ccc3ccccc32)[N-]1 ZINC000002157889 551780134 /nfs/dbraw/zinc/78/01/34/551780134.db2.gz YOGKWANKSUMREF-SSDVNMTOSA-N -1 3 551.387 3.765 50 30 KHEAHM C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)c([O-])c(OC)c4)c(=O)n32)cc1 ZINC000002189737 551789300 /nfs/dbraw/zinc/78/93/00/551789300.db2.gz XSPSCYYRIFVCFJ-CVGPFBNFSA-N -1 3 585.476 3.840 50 30 KHEAHM C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)c([O-])c(OC)c4)c(=O)n32)cc1 ZINC000002189739 551789307 /nfs/dbraw/zinc/78/93/07/551789307.db2.gz XSPSCYYRIFVCFJ-LJJBLSSYSA-N -1 3 585.476 3.840 50 30 KHEAHM CC1(C)CC2=C(C(=O)C1)[C@@]([N-]S(=O)(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2C[C@H]1CCCO1 ZINC000002394358 552109711 /nfs/dbraw/zinc/10/97/11/552109711.db2.gz INWSNOREICHKAH-SZNDQCEHSA-N -1 3 520.957 3.584 50 30 KHEAHM CC1(C)CC2=C(C(=O)C1)[C@]([N-]S(=O)(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2C[C@H]1CCCO1 ZINC000002394359 552109675 /nfs/dbraw/zinc/10/96/75/552109675.db2.gz INWSNOREICHKAH-SPLOXXLWSA-N -1 3 520.957 3.584 50 30 KHEAHM CC1(C)CC2=C(C(=O)C1)[C@@]([N-]S(=O)(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2C[C@@H]1CCCO1 ZINC000002394360 552109667 /nfs/dbraw/zinc/10/96/67/552109667.db2.gz INWSNOREICHKAH-QKKBWIMNSA-N -1 3 520.957 3.584 50 30 KHEAHM CC1(C)CC2=C(C(=O)C1)[C@]([N-]S(=O)(=O)c1ccc(Cl)cc1)(C(F)(F)F)C(=O)N2C[C@@H]1CCCO1 ZINC000002394361 552109690 /nfs/dbraw/zinc/10/96/90/552109690.db2.gz INWSNOREICHKAH-LHSJRXKWSA-N -1 3 520.957 3.584 50 30 KHEAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)C(=O)N(CCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002867242 552206172 /nfs/dbraw/zinc/20/61/72/552206172.db2.gz HIXLRORMDJVBNI-SANMLTNESA-N -1 3 563.598 3.953 50 30 KHEAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)C(=O)N(CCc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000002867243 552206087 /nfs/dbraw/zinc/20/60/87/552206087.db2.gz HIXLRORMDJVBNI-AREMUKBSSA-N -1 3 563.598 3.953 50 30 KHEAHM C=CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)nnc1-c1cc(Br)ccc1[O-] ZINC000002881853 552208768 /nfs/dbraw/zinc/20/87/68/552208768.db2.gz LMAQJAJVMUQLPZ-UHFFFAOYSA-N -1 3 561.414 3.903 50 30 KHEAHM CC1(C)CC2=C(C(=O)C1)[C@@]([N-]S(=O)(=O)c1ccccc1)(C(F)(F)F)C(=O)N2CCc1ccccc1 ZINC000003641258 552399887 /nfs/dbraw/zinc/39/98/87/552399887.db2.gz JYIIMWWAESHYOG-DEOSSOPVSA-N -1 3 506.546 3.994 50 30 KHEAHM CC1(C)CC2=C(C(=O)C1)[C@]([N-]S(=O)(=O)c1ccccc1)(C(F)(F)F)C(=O)N2CCc1ccccc1 ZINC000003641262 552399872 /nfs/dbraw/zinc/39/98/72/552399872.db2.gz JYIIMWWAESHYOG-XMMPIXPASA-N -1 3 506.546 3.994 50 30 KHEAHM [O-]c1c(Br)cc(Br)cc1CN=Nc1nc(N2CCCC2)nc(N2CCCC2)n1 ZINC000004113509 552438736 /nfs/dbraw/zinc/43/87/36/552438736.db2.gz WCUHIUVOMWZAGL-SRZZPIQSSA-N -1 3 511.222 3.749 50 30 KHEAHM Cn1c2nc(NN=Cc3cc(Br)ccc3[O-])n(Cc3ccccc3)c2c(=O)n(Cc2ccccc2)c1=O ZINC000005221659 552495068 /nfs/dbraw/zinc/49/50/68/552495068.db2.gz LNQWAXJBHVDCHB-WKULSOCRSA-N -1 3 559.424 3.907 50 30 biogenic KHEAHM COCCCN1C(=O)C([O-])=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000006079845 552529992 /nfs/dbraw/zinc/52/99/92/552529992.db2.gz ORTFQCKGQOUGRB-FQEVSTJZSA-N -1 3 527.426 3.859 50 30 KHEAHM COCCCN1C(=O)C([O-])=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000006079846 552530062 /nfs/dbraw/zinc/53/00/62/552530062.db2.gz ORTFQCKGQOUGRB-HXUWFJFHSA-N -1 3 527.426 3.859 50 30 KHEAHM O=C1c2ccccc2C(=O)C(N2CCN(/C=C/c3ccccc3)CC2)=C1[N-]S(=O)(=O)c1cccs1 ZINC000006142889 552544198 /nfs/dbraw/zinc/54/41/98/552544198.db2.gz HZHAXIFSACAPSZ-OUKQBFOZSA-N -1 3 505.621 3.606 50 30 KHEAHM C#CCOc1cc(Br)c(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)c([O-])c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC ZINC000008397853 552997842 /nfs/dbraw/zinc/99/78/42/552997842.db2.gz QLENNVHHEPIIOB-DKOMQPSQSA-N -1 3 647.931 3.949 50 30 KHEAHM C#CCOc1cc(Br)c(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)c([O-])c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC ZINC000008397859 552997835 /nfs/dbraw/zinc/99/78/35/552997835.db2.gz QLENNVHHEPIIOB-IZBTWGKQSA-N -1 3 647.931 3.949 50 30 KHEAHM [O-]c1c(I)cc(I)cc1C=NN=c1nc(Nc2ccccc2)[nH]c(N2CCOCC2)n1 ZINC000008427472 553019882 /nfs/dbraw/zinc/01/98/82/553019882.db2.gz ZTQBURYMZOHTMG-FSJBWODESA-N -1 3 643.227 3.813 50 30 KHEAHM COc1cc(OC)c(OC)cc1CN=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(N2CCCCC2)n1 ZINC000008427522 553020071 /nfs/dbraw/zinc/02/00/71/553020071.db2.gz BIHOQHPORTYPDN-MFKUBSTISA-N -1 3 508.539 3.986 50 30 KHEAHM C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(I)c([O-])c(OC)c4)c(=O)n32)cc1 ZINC000008445283 553053643 /nfs/dbraw/zinc/05/36/43/553053643.db2.gz HHOYTLAXLFMHCY-LJJBLSSYSA-N -1 3 632.476 3.682 50 30 KHEAHM C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(I)c([O-])c(OC)c4)c(=O)n32)cc1 ZINC000008445284 553053690 /nfs/dbraw/zinc/05/36/90/553053690.db2.gz HHOYTLAXLFMHCY-CVGPFBNFSA-N -1 3 632.476 3.682 50 30 KHEAHM O=C1[N-]C(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)C1/C=N/OCc1c(F)cccc1Cl ZINC000008773014 553141516 /nfs/dbraw/zinc/14/15/16/553141516.db2.gz GPGVQOLLRJUXIH-KXANHWJSSA-N -1 3 536.269 3.855 50 30 KHEAHM O=C1[N-]C(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)C1/C=N/OCc1c(F)cccc1Cl ZINC000008773015 553141492 /nfs/dbraw/zinc/14/14/92/553141492.db2.gz GPGVQOLLRJUXIH-NULSYMGJSA-N -1 3 536.269 3.855 50 30 KHEAHM [O-]c1ccc(I)cc1C=NN=c1nc(N2CCCCC2)[nH]c(N2CCCCC2)n1 ZINC000008872666 553173772 /nfs/dbraw/zinc/17/37/72/553173772.db2.gz AYQVZZJPAHFWJG-HYARGMPZSA-N -1 3 507.380 3.608 50 30 KHEAHM [O-]c1ccc(I)cc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000008872666 553173771 /nfs/dbraw/zinc/17/37/71/553173771.db2.gz AYQVZZJPAHFWJG-HYARGMPZSA-N -1 3 507.380 3.608 50 30 KHEAHM CCN(CC)c1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCN(C)CC3)n2)cc1 ZINC000008872817 553174295 /nfs/dbraw/zinc/17/42/95/553174295.db2.gz YGCSDCPSEQIJIA-NLRVBDNBSA-N -1 3 504.599 3.567 50 30 KHEAHM CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N\N=C(/C)c3ccc(Br)cc3)S2)cc1 ZINC000009307533 553237140 /nfs/dbraw/zinc/23/71/40/553237140.db2.gz JGWLWVJDHIZQML-NPSPNJCMSA-N -1 3 517.405 3.966 50 30 KHEAHM CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N\N=C(/C)c3ccc(Br)cc3)S2)cc1 ZINC000009307534 553237145 /nfs/dbraw/zinc/23/71/45/553237145.db2.gz JGWLWVJDHIZQML-WUERFNLMSA-N -1 3 517.405 3.966 50 30 KHEAHM COC(=O)[C@@]1(Nc2ccc([N+](=O)[O-])cc2)C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1ccc(OC)cc1 ZINC000009310182 553238739 /nfs/dbraw/zinc/23/87/39/553238739.db2.gz FONRETHVFFWNIR-AREMUKBSSA-N -1 3 503.467 3.626 50 30 KHEAHM COC(=O)[C@]1(Nc2ccc([N+](=O)[O-])cc2)C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1ccc(OC)cc1 ZINC000009310183 553238684 /nfs/dbraw/zinc/23/86/84/553238684.db2.gz FONRETHVFFWNIR-SANMLTNESA-N -1 3 503.467 3.626 50 30 KHEAHM COCc1cc(C)nc(NN=Cc2cc(Br)cc(I)c2[O-])c1C#N ZINC000009348342 553244641 /nfs/dbraw/zinc/24/46/41/553244641.db2.gz DVCNOVARLIMJDT-IFRROFPPSA-N -1 3 501.122 3.927 50 30 KHEAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)C(=O)N(c3ccc(C)c(C)c3)C(C)=C2C(C)=O)cc1 ZINC000012462204 553367068 /nfs/dbraw/zinc/36/70/68/553367068.db2.gz ZVYSCQBGMGQRIM-HSZRJFAPSA-N -1 3 523.533 3.751 50 30 KHEAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)C(=O)N(c3ccc(C)c(C)c3)C(C)=C2C(C)=O)cc1 ZINC000012462205 553366985 /nfs/dbraw/zinc/36/69/85/553366985.db2.gz ZVYSCQBGMGQRIM-QHCPKHFHSA-N -1 3 523.533 3.751 50 30 KHEAHM COCc1cc(C)nc(NN=Cc2cc(Br)cc(I)c2[O-])c1C#N ZINC000016267714 553558077 /nfs/dbraw/zinc/55/80/77/553558077.db2.gz DVCNOVARLIMJDT-SCDVKCJHSA-N -1 3 501.122 3.927 50 30 KHEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC ZINC000018197789 553608942 /nfs/dbraw/zinc/60/89/42/553608942.db2.gz METTWRGFIZYHPH-QKVFXAPYSA-N -1 3 506.471 3.728 50 30 KHEAHM CCOc1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)cc1OCC ZINC000020072819 553676405 /nfs/dbraw/zinc/67/64/05/553676405.db2.gz WDGGBZLTCCFVIM-PCLIKHOPSA-N -1 3 508.539 3.603 50 30 KHEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000020175535 553601957 /nfs/dbraw/zinc/60/19/57/553601957.db2.gz PJNFQLOZNNQBOO-OWOPXTPDSA-N -1 3 522.392 3.730 50 30 KHEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000020175537 553601938 /nfs/dbraw/zinc/60/19/38/553601938.db2.gz PJNFQLOZNNQBOO-JVMOKEISSA-N -1 3 522.392 3.730 50 30 KHEAHM COc1cc([C@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC ZINC000020308938 553636316 /nfs/dbraw/zinc/63/63/16/553636316.db2.gz JUCHENIQOTYPTO-NRFANRHFSA-N -1 3 504.967 3.601 50 30 KHEAHM COc1cc([C@@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC ZINC000020308940 553636343 /nfs/dbraw/zinc/63/63/43/553636343.db2.gz JUCHENIQOTYPTO-OAQYLSRUSA-N -1 3 504.967 3.601 50 30 KHEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2[O-])[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020309280 553636729 /nfs/dbraw/zinc/63/67/29/553636729.db2.gz UDTYBNIKDWIFKU-FQEVSTJZSA-N -1 3 518.364 3.983 50 30 KHEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2[O-])[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020309282 553636776 /nfs/dbraw/zinc/63/67/76/553636776.db2.gz UDTYBNIKDWIFKU-HXUWFJFHSA-N -1 3 518.364 3.983 50 30 KHEAHM COc1ccc(-c2nn(Cc3ccccc3)cc2/C=N\[N-]S(=O)(=O)c2cc(OC)ccc2OC)cc1 ZINC000020568818 553673956 /nfs/dbraw/zinc/67/39/56/553673956.db2.gz JRVRQSJROWZDTC-YUMHPJSZSA-N -1 3 506.584 3.937 50 30 KHEAHM COc1cccc(/C=C2\Oc3c(ccc([O-])c3CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)c1OC ZINC000020760981 553695925 /nfs/dbraw/zinc/69/59/25/553695925.db2.gz QHIBYGSFKZSZTP-XBMUHUNXSA-N -1 3 500.551 3.807 50 30 biogenic KHEAHM C=CCn1c(COc2ccc(F)cc2)nnc1SCc1nc(=O)c2c(C)c(C(=O)OC)sc2[n-]1 ZINC000023968745 553787607 /nfs/dbraw/zinc/78/76/07/553787607.db2.gz BOKHOJADKAYJAE-UHFFFAOYSA-N -1 3 501.565 3.868 50 30 KHEAHM COc1cc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCN(C)C)cc(Br)c1[O-] ZINC000027662448 553836062 /nfs/dbraw/zinc/83/60/62/553836062.db2.gz TWVNQGYMQMGPRM-FQEVSTJZSA-N -1 3 503.393 3.920 50 30 KHEAHM COc1cc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCN(C)C)cc(Br)c1[O-] ZINC000027662450 553836142 /nfs/dbraw/zinc/83/61/42/553836142.db2.gz TWVNQGYMQMGPRM-HXUWFJFHSA-N -1 3 503.393 3.920 50 30 KHEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3cc(I)ccc3O)nc(N3CCCC3)n2)cc1 ZINC000033353972 553927969 /nfs/dbraw/zinc/92/79/69/553927969.db2.gz DYBHWKXZSRQRKC-WSDLNYQXSA-N -1 3 546.329 3.880 50 30 KHEAHM Cc1ccc(Nc2nc(N=NCc3cc(I)ccc3[O-])nc(N3CCOCC3)n2)cc1 ZINC000033354585 553930227 /nfs/dbraw/zinc/93/02/27/553930227.db2.gz GAKHCQJXYAOOSY-YDZHTSKRSA-N -1 3 531.358 3.516 50 30 KHEAHM O=C(N[O-])C1CCC(CN(Cc2cccc(Br)c2)S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000033357040 553946065 /nfs/dbraw/zinc/94/60/65/553946065.db2.gz VGCONEOMAMRLSJ-UHFFFAOYSA-N -1 3 539.448 3.723 50 30 KHEAHM [O-]c1c(I)cc(I)cc1CN=Nc1nc(NCc2ccccc2)nc(N2CCOCC2)n1 ZINC000049820342 554326457 /nfs/dbraw/zinc/32/64/57/554326457.db2.gz OOVWFGIDAYBMCU-DHRITJCHSA-N -1 3 657.254 3.681 50 30 KHEAHM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc(Br)c1[O-] ZINC000053319412 554337826 /nfs/dbraw/zinc/33/78/26/554337826.db2.gz AVHTVLQWLRJOBY-QFIPXVFZSA-N -1 3 570.396 3.800 50 30 KHEAHM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc(Br)c1[O-] ZINC000053319413 554337813 /nfs/dbraw/zinc/33/78/13/554337813.db2.gz AVHTVLQWLRJOBY-JOCHJYFZSA-N -1 3 570.396 3.800 50 30 KHEAHM COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000097953959 553820345 /nfs/dbraw/zinc/82/03/45/553820345.db2.gz JQIVXDLQOVRMKQ-HXUWFJFHSA-N -1 3 534.359 3.549 50 30 KHEAHM COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000097953960 553820285 /nfs/dbraw/zinc/82/02/85/553820285.db2.gz JQIVXDLQOVRMKQ-FQEVSTJZSA-N -1 3 534.359 3.549 50 30 KHEAHM O=C(CCN(/N=C/c1cc(Br)ccc1[O-])C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1 ZINC000097958148 553851740 /nfs/dbraw/zinc/85/17/40/553851740.db2.gz PDWLDPXUVDBGNH-MFKUBSTISA-N -1 3 533.448 3.779 50 30 KHEAHM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc(Br)c1[O-] ZINC000097966960 553912301 /nfs/dbraw/zinc/91/23/01/553912301.db2.gz TUDWJFPXOQOYEG-GYCJOSAFSA-N -1 3 587.467 3.787 50 30 KHEAHM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc(Br)c1[O-] ZINC000097966961 553912213 /nfs/dbraw/zinc/91/22/13/553912213.db2.gz TUDWJFPXOQOYEG-FYSMJZIKSA-N -1 3 587.467 3.787 50 30 KHEAHM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc(Br)c1[O-] ZINC000097966962 553912312 /nfs/dbraw/zinc/91/23/12/553912312.db2.gz TUDWJFPXOQOYEG-VOIUYBSRSA-N -1 3 587.467 3.787 50 30 KHEAHM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc(Br)c1[O-] ZINC000097966963 553912386 /nfs/dbraw/zinc/91/23/86/553912386.db2.gz TUDWJFPXOQOYEG-UPCLLVRISA-N -1 3 587.467 3.787 50 30 KHEAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)C(=O)N(Cc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000098042695 554121380 /nfs/dbraw/zinc/12/13/80/554121380.db2.gz AXSSGMLLUYBFPL-RUZDIDTESA-N -1 3 549.571 3.910 50 30 KHEAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)C(=O)N(Cc3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000098042696 554121420 /nfs/dbraw/zinc/12/14/20/554121420.db2.gz AXSSGMLLUYBFPL-VWLOTQADSA-N -1 3 549.571 3.910 50 30 KHEAHM CCOC(=O)[C@@](NC(=O)Nc1ccc([C@]([O-])(C(=O)OCC)C(F)(F)F)cc1)(OCC(F)(F)F)C(F)(F)F ZINC000098042934 554123248 /nfs/dbraw/zinc/12/32/48/554123248.db2.gz JKSCGKQXAXPSKX-DLBZAZTESA-N -1 3 558.350 3.522 50 30 KHEAHM CCOC(=O)[C@]([O-])(c1ccc(NC(=O)N[C@@](OCC(F)(F)F)(C(=O)OCC)C(F)(F)F)cc1)C(F)(F)F ZINC000098042935 554123176 /nfs/dbraw/zinc/12/31/76/554123176.db2.gz JKSCGKQXAXPSKX-IAGOWNOFSA-N -1 3 558.350 3.522 50 30 KHEAHM CCOC(=O)[C@@]([O-])(c1ccc(NC(=O)N[C@](OCC(F)(F)F)(C(=O)OCC)C(F)(F)F)cc1)C(F)(F)F ZINC000098042936 554123105 /nfs/dbraw/zinc/12/31/05/554123105.db2.gz JKSCGKQXAXPSKX-IRXDYDNUSA-N -1 3 558.350 3.522 50 30 KHEAHM CCOC(=O)[C@]([O-])(c1ccc(NC(=O)N[C@](OCC(F)(F)F)(C(=O)OCC)C(F)(F)F)cc1)C(F)(F)F ZINC000098042937 554123229 /nfs/dbraw/zinc/12/32/29/554123229.db2.gz JKSCGKQXAXPSKX-SJORKVTESA-N -1 3 558.350 3.522 50 30 KHEAHM COc1ccc(CCN2C(=O)[C@@]([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1OC ZINC000098043518 554127989 /nfs/dbraw/zinc/12/79/89/554127989.db2.gz IXSVRJSUPFAABZ-MUUNZHRXSA-N -1 3 623.650 3.970 50 30 KHEAHM COc1ccc(CCN2C(=O)[C@]([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1OC ZINC000098043519 554127983 /nfs/dbraw/zinc/12/79/83/554127983.db2.gz IXSVRJSUPFAABZ-NDEPHWFRSA-N -1 3 623.650 3.970 50 30 KHEAHM COCc1cc(C)nc(NN=Cc2cc(I)cc(I)c2[O-])c1C#N ZINC000100176752 554240846 /nfs/dbraw/zinc/24/08/46/554240846.db2.gz NXLSRXQXEGCPTK-IFRROFPPSA-N -1 3 548.122 3.769 50 30 KHEAHM COc1cc(/C=N\c2ccc3c(c2)OCCOCCOCCOCCO3)cc(I)c1[O-] ZINC000100325036 554309218 /nfs/dbraw/zinc/30/92/18/554309218.db2.gz NAVVPEASCMZNBF-IWIPYMOSSA-N -1 3 543.354 3.577 50 30 KHEAHM CCOc1ccccc1N1CCN(C2=C([N-]S(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)CC1 ZINC000100460145 554397590 /nfs/dbraw/zinc/39/75/90/554397590.db2.gz IWDXUFGXDULHDB-UHFFFAOYSA-N -1 3 523.636 3.538 50 30 KHEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(Br)c([O-])c(OC)c2)cc1F ZINC000100678472 554445351 /nfs/dbraw/zinc/44/53/51/554445351.db2.gz FQMCJMCAVRVJHX-JOCHJYFZSA-N -1 3 579.419 3.612 50 30 KHEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(Br)c([O-])c(OC)c2)cc1F ZINC000100678475 554445343 /nfs/dbraw/zinc/44/53/43/554445343.db2.gz FQMCJMCAVRVJHX-QFIPXVFZSA-N -1 3 579.419 3.612 50 30 KHEAHM O=C1c2ccccc2C(=O)C(N2CCN(c3cccc(Cl)c3)CC2)=C1[N-]S(=O)(=O)c1cccs1 ZINC000100855442 554493520 /nfs/dbraw/zinc/49/35/20/554493520.db2.gz HQNIQZQMKGFDMV-UHFFFAOYSA-N -1 3 514.028 3.793 50 30 KHEAHM [O-]c1ccc(I)cc1CN=Nc1nc(Nc2cccc(Br)c2)nc(N2CCOCC2)n1 ZINC000100965472 554543303 /nfs/dbraw/zinc/54/33/03/554543303.db2.gz MFNRWLKIYVTIEU-FMCGGJTJSA-N -1 3 596.227 3.971 50 30 KHEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2[O-])[C@H]1c1ccc(C(=O)OC)cc1 ZINC000101162907 554660566 /nfs/dbraw/zinc/66/05/66/554660566.db2.gz VGMBIVRNEPCHAT-OAQYLSRUSA-N -1 3 531.403 3.861 50 30 KHEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2[O-])[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000101162910 554660526 /nfs/dbraw/zinc/66/05/26/554660526.db2.gz VGMBIVRNEPCHAT-NRFANRHFSA-N -1 3 531.403 3.861 50 30 KHEAHM COc1cc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc(Br)c1[O-] ZINC000101338171 554734647 /nfs/dbraw/zinc/73/46/47/554734647.db2.gz ZSYYRBUADXVXKV-JOCHJYFZSA-N -1 3 563.420 3.911 50 30 KHEAHM COc1cc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc(Br)c1[O-] ZINC000101338177 554734690 /nfs/dbraw/zinc/73/46/90/554734690.db2.gz ZSYYRBUADXVXKV-QFIPXVFZSA-N -1 3 563.420 3.911 50 30 KHEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]3c2ccc(OC(F)(F)F)cc2)cc1OC ZINC000102055043 554872593 /nfs/dbraw/zinc/87/25/93/554872593.db2.gz KXCITRYVUYSILV-VLIAUNLRSA-N -1 3 529.471 3.937 50 30 KHEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]3c2ccc(OC(F)(F)F)cc2)cc1OC ZINC000102055049 554872645 /nfs/dbraw/zinc/87/26/45/554872645.db2.gz KXCITRYVUYSILV-XOBRGWDASA-N -1 3 529.471 3.937 50 30 KHEAHM COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]3c2ccc(OC(F)(F)F)cc2)cc1OC ZINC000102055051 554872619 /nfs/dbraw/zinc/87/26/19/554872619.db2.gz KXCITRYVUYSILV-JLTOFOAXSA-N -1 3 529.471 3.937 50 30 KHEAHM COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]3c2ccc(OC(F)(F)F)cc2)cc1OC ZINC000102055057 554872572 /nfs/dbraw/zinc/87/25/72/554872572.db2.gz KXCITRYVUYSILV-VBKZILBWSA-N -1 3 529.471 3.937 50 30 KHEAHM COc1cc(S(=O)(=O)[N-]c2ccccc2F)cc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)c1OC ZINC000102230533 554899967 /nfs/dbraw/zinc/89/99/67/554899967.db2.gz KZPBDHIWJRRDAQ-UHFFFAOYSA-N -1 3 547.948 3.964 50 30 KHEAHM Cn1c2nc(NN=Cc3cc(Br)ccc3[O-])n(Cc3cccc4ccccc43)c2c(=O)n(C)c1=O ZINC000102269375 554905669 /nfs/dbraw/zinc/90/56/69/554905669.db2.gz ODBIGPWNMPINOJ-UVHMKAGCSA-N -1 3 533.386 3.549 50 30 KHEAHM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc(Br)c1[O-] ZINC000102513459 554946978 /nfs/dbraw/zinc/94/69/78/554946978.db2.gz OCSFWWDTEHCJFO-SOIUSXPSSA-N -1 3 587.467 3.631 50 30 KHEAHM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc(Br)c1[O-] ZINC000102513468 554947069 /nfs/dbraw/zinc/94/70/69/554947069.db2.gz OCSFWWDTEHCJFO-CIKQMSCWSA-N -1 3 587.467 3.631 50 30 KHEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(Br)c1 ZINC000102532934 554954792 /nfs/dbraw/zinc/95/47/92/554954792.db2.gz IAIDIVZXWFTCLH-OBVHCKHUSA-N -1 3 532.435 3.944 50 30 KHEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(Br)c1 ZINC000102532942 554954809 /nfs/dbraw/zinc/95/48/09/554954809.db2.gz IAIDIVZXWFTCLH-PGVNHDJNSA-N -1 3 532.435 3.944 50 30 KHEAHM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc(Br)c1[O-] ZINC000102544609 554958766 /nfs/dbraw/zinc/95/87/66/554958766.db2.gz ZJFKPRSJQDUMNW-HOGKFDNTSA-N -1 3 570.396 3.643 50 30 KHEAHM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc(Br)c1[O-] ZINC000102544618 554958739 /nfs/dbraw/zinc/95/87/39/554958739.db2.gz ZJFKPRSJQDUMNW-MOBKVPTQSA-N -1 3 570.396 3.643 50 30 KHEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000102554633 554963754 /nfs/dbraw/zinc/96/37/54/554963754.db2.gz PJNFQLOZNNQBOO-BAXPTACRSA-N -1 3 522.392 3.730 50 30 KHEAHM CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Br)c([O-])c(OCC)c1 ZINC000102554636 554963801 /nfs/dbraw/zinc/96/38/01/554963801.db2.gz PJNFQLOZNNQBOO-JPJOULJCSA-N -1 3 522.392 3.730 50 30 KHEAHM COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000102554738 554963764 /nfs/dbraw/zinc/96/37/64/554963764.db2.gz AXOCQWXZFRNRQC-CGOGNACUSA-N -1 3 532.387 3.945 50 30 KHEAHM COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000102554747 554963747 /nfs/dbraw/zinc/96/37/47/554963747.db2.gz AXOCQWXZFRNRQC-RQBWANKVSA-N -1 3 532.387 3.945 50 30 KHEAHM COCCCN1C(=O)C([O-])=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000102594691 554975682 /nfs/dbraw/zinc/97/56/82/554975682.db2.gz GOSHHUMWJSUZEC-NHFXJNLRSA-N -1 3 527.426 3.702 50 30 KHEAHM COCCCN1C(=O)C([O-])=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000102594695 554975713 /nfs/dbraw/zinc/97/57/13/554975713.db2.gz GOSHHUMWJSUZEC-YDJIHCHBSA-N -1 3 527.426 3.702 50 30 KHEAHM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc(Br)c1[O-] ZINC000102645565 554991954 /nfs/dbraw/zinc/99/19/54/554991954.db2.gz OCSFWWDTEHCJFO-RPUIFAKWSA-N -1 3 587.467 3.631 50 30 KHEAHM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc(Br)c1[O-] ZINC000102645568 554992228 /nfs/dbraw/zinc/99/22/28/554992228.db2.gz OCSFWWDTEHCJFO-YMMFOPJESA-N -1 3 587.467 3.631 50 30 KHEAHM COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000102653607 554997191 /nfs/dbraw/zinc/99/71/91/554997191.db2.gz AXOCQWXZFRNRQC-IWUDECAASA-N -1 3 532.387 3.945 50 30 KHEAHM COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000102653608 554997132 /nfs/dbraw/zinc/99/71/32/554997132.db2.gz AXOCQWXZFRNRQC-HJFSGKHBSA-N -1 3 532.387 3.945 50 30 KHEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(Br)cc1 ZINC000102872920 555103535 /nfs/dbraw/zinc/10/35/35/555103535.db2.gz AZCIQTREFCSERG-OBVHCKHUSA-N -1 3 532.435 3.944 50 30 KHEAHM CCN(CC)CCN1C(=O)C(=O)C(=C([O-])c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(Br)cc1 ZINC000102872924 555103580 /nfs/dbraw/zinc/10/35/80/555103580.db2.gz AZCIQTREFCSERG-PGVNHDJNSA-N -1 3 532.435 3.944 50 30 KHEAHM C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)Nc2cccc3c(=O)[n-][nH]c(=O)c23)ccc1Cl ZINC000102918456 555144612 /nfs/dbraw/zinc/14/46/12/555144612.db2.gz YWFKUWXTJRSMCJ-UHFFFAOYSA-N -1 3 528.949 3.643 50 30 KHEAHM C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)Nc2cccc3c(=O)[nH][n-]c(=O)c23)ccc1Cl ZINC000102918456 555144609 /nfs/dbraw/zinc/14/46/09/555144609.db2.gz YWFKUWXTJRSMCJ-UHFFFAOYSA-N -1 3 528.949 3.643 50 30 KHEAHM O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccc(OC(F)(F)F)cc3)C([O-])=C2[C@@H](c2ccccn2)N1 ZINC000102928264 555153507 /nfs/dbraw/zinc/15/35/07/555153507.db2.gz FYOYVFZYPSNUBX-SFHLNBCPSA-N -1 3 519.435 3.764 50 30 KHEAHM O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccc(OC(F)(F)F)cc3)C([O-])=C2[C@@H](c2ccccn2)N1 ZINC000102928266 555153485 /nfs/dbraw/zinc/15/34/85/555153485.db2.gz FYOYVFZYPSNUBX-QKNQBKEWSA-N -1 3 519.435 3.764 50 30 KHEAHM O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccc(OC(F)(F)F)cc3)C([O-])=C2[C@@H](c2ccccn2)N1 ZINC000102928267 555153438 /nfs/dbraw/zinc/15/34/38/555153438.db2.gz FYOYVFZYPSNUBX-SVFBPWRDSA-N -1 3 519.435 3.764 50 30 KHEAHM O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccc(OC(F)(F)F)cc3)C([O-])=C2[C@@H](c2ccccn2)N1 ZINC000102928268 555153455 /nfs/dbraw/zinc/15/34/55/555153455.db2.gz FYOYVFZYPSNUBX-IRFCIJBXSA-N -1 3 519.435 3.764 50 30 KHEAHM O=C1Nc2ccc(Br)cc2C1=N[N-]c1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-] ZINC000102983536 555189530 /nfs/dbraw/zinc/18/95/30/555189530.db2.gz JPFDXBOHKKDJNS-UHFFFAOYSA-N -1 3 516.333 3.926 50 30 KHEAHM CCCCCCCC(=O)N1CCN(c2nc(CN3CCN(c4ccc(C)c(C)c4)CC3)cc(=O)[n-]2)CC1 ZINC000102992249 555192941 /nfs/dbraw/zinc/19/29/41/555192941.db2.gz GOCNZOWKQYULMB-UHFFFAOYSA-N -1 3 508.711 3.718 50 30 KHEAHM CCCCCCCCC(=O)N1CCN(c2nc(CN3CCN(c4ccccc4F)CC3)cc(=O)[n-]2)CC1 ZINC000102996084 555195415 /nfs/dbraw/zinc/19/54/15/555195415.db2.gz RPEGRIBLKYNXJW-UHFFFAOYSA-N -1 3 512.674 3.630 50 30 KHEAHM CCCCCCCCC(=O)N1CCN(c2nc(CN3CCN(CCc4ccccc4)CC3)cc(=O)[n-]2)CC1 ZINC000102996090 555195433 /nfs/dbraw/zinc/19/54/33/555195433.db2.gz VUYOVBPVMXXYQU-UHFFFAOYSA-N -1 3 522.738 3.529 50 30 KHEAHM N#Cc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1N1CCOCC1 ZINC000102996350 555195994 /nfs/dbraw/zinc/19/59/94/555195994.db2.gz FAEQPDYPFDKBNK-UHFFFAOYSA-N -1 3 527.002 3.867 50 30 KHEAHM N#Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2N2CCOCC2)cc1 ZINC000102996354 555196037 /nfs/dbraw/zinc/19/60/37/555196037.db2.gz FZBJDSQXOTYRDL-UHFFFAOYSA-N -1 3 527.002 3.867 50 30 KHEAHM CCCCCCCCCC(=O)N1CCN(c2nc(CN3CCN(c4ccccc4C#N)CC3)cc(=O)[n-]2)CC1 ZINC000102997995 555197211 /nfs/dbraw/zinc/19/72/11/555197211.db2.gz CEHYREUJVYLUCP-UHFFFAOYSA-N -1 3 533.721 3.753 50 30 KHEAHM CCCCCCCCCC(=O)N1CCN(c2nc(CN3CCN(CCc4ccccc4)CC3)cc(=O)[n-]2)CC1 ZINC000102998002 555197182 /nfs/dbraw/zinc/19/71/82/555197182.db2.gz ZDTXIXPUMCFYCQ-UHFFFAOYSA-N -1 3 536.765 3.920 50 30 KHEAHM CCCCCCCCCC(=O)N1CCN(c2nc(CN3CCN(Cc4ccccc4)CC3)cc(=O)[n-]2)CC1 ZINC000102998009 555197200 /nfs/dbraw/zinc/19/72/00/555197200.db2.gz IIRHAWZDNBALRL-UHFFFAOYSA-N -1 3 522.738 3.877 50 30 KHEAHM CCCCCCCCC(=O)N1CCN(c2nc(CN3CCN(c4ccccc4C)CC3)cc(=O)[n-]2)CC1 ZINC000103123620 555291843 /nfs/dbraw/zinc/29/18/43/555291843.db2.gz FHBLLKDJHGWBBN-UHFFFAOYSA-N -1 3 508.711 3.800 50 30 KHEAHM CCOC(=O)[C@@](NC(=O)Nc1ccc([C@]([O-])(C(=O)OCC)C(F)(F)F)cc1C)(OCC(F)(F)F)C(F)(F)F ZINC000103129894 555298459 /nfs/dbraw/zinc/29/84/59/555298459.db2.gz IJSUWNFKRVZSTL-ZWKOTPCHSA-N -1 3 572.377 3.830 50 30 KHEAHM CCOC(=O)[C@]([O-])(c1ccc(NC(=O)N[C@@](OCC(F)(F)F)(C(=O)OCC)C(F)(F)F)c(C)c1)C(F)(F)F ZINC000103129897 555298537 /nfs/dbraw/zinc/29/85/37/555298537.db2.gz IJSUWNFKRVZSTL-QZTJIDSGSA-N -1 3 572.377 3.830 50 30 KHEAHM CCOC(=O)[C@@]([O-])(c1ccc(NC(=O)N[C@](OCC(F)(F)F)(C(=O)OCC)C(F)(F)F)c(C)c1)C(F)(F)F ZINC000103129899 555298451 /nfs/dbraw/zinc/29/84/51/555298451.db2.gz IJSUWNFKRVZSTL-ROUUACIJSA-N -1 3 572.377 3.830 50 30 KHEAHM CCOC(=O)[C@]([O-])(c1ccc(NC(=O)N[C@](OCC(F)(F)F)(C(=O)OCC)C(F)(F)F)c(C)c1)C(F)(F)F ZINC000103129902 555298527 /nfs/dbraw/zinc/29/85/27/555298527.db2.gz IJSUWNFKRVZSTL-MSOLQXFVSA-N -1 3 572.377 3.830 50 30 KHEAHM O=[N+]([O-])c1cccc(Nc2nc(=NN=Cc3cc(I)cc(I)c3[O-])nc(N3CCOCC3)[nH]2)c1 ZINC000150350232 571461717 /nfs/dbraw/zinc/46/17/17/571461717.db2.gz XOBJJGALAWKAHM-FOKLQQMPSA-N -1 3 688.224 3.721 50 30 KHEAHM COc1cccc(/C=C2\Oc3c(ccc([O-])c3CN3C[C@H]4C[C@@H](C3)Cn3c(=O)cccc34)C2=O)c1OC ZINC000217537227 1066513753 /nfs/dbraw/zinc/51/37/53/1066513753.db2.gz QHIBYGSFKZSZTP-RSHJNMMUSA-N -1 3 500.551 3.807 50 30 KHEAHM C#CCOc1cc(Br)c(C=c2sc3n(c2=O)[C@@H](c2cc(Cl)c([O-])c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC ZINC000252498103 572261884 /nfs/dbraw/zinc/26/18/84/572261884.db2.gz QLENNVHHEPIIOB-DEOSSOPVSA-N -1 3 647.931 3.949 50 30 KHEAHM C#CCOc1cc(Br)c(C=c2sc3n(c2=O)[C@H](c2cc(Cl)c([O-])c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC ZINC000252498104 572261826 /nfs/dbraw/zinc/26/18/26/572261826.db2.gz QLENNVHHEPIIOB-XMMPIXPASA-N -1 3 647.931 3.949 50 30 KHEAHM COc1cc(OC)c(OC)cc1CN=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(N2CCCCC2)n1 ZINC000252593040 572266809 /nfs/dbraw/zinc/26/68/09/572266809.db2.gz BIHOQHPORTYPDN-UHFFFAOYSA-N -1 3 508.539 3.986 50 30 KHEAHM [O-]c1c(I)cc(C=Nc2ccc(N3CCNCC3)cc2)cc1I ZINC000252633991 572271759 /nfs/dbraw/zinc/27/17/59/572271759.db2.gz WJFBCONSAHYRGH-UHFFFAOYSA-N -1 3 533.151 3.762 50 30 KHEAHM O=C1CSC(=NN=Cc2c(OS(=O)(=O)c3ccc(I)cc3)ccc3ccccc32)[N-]1 ZINC000252639848 572272215 /nfs/dbraw/zinc/27/22/15/572272215.db2.gz YOGKWANKSUMREF-UHFFFAOYSA-N -1 3 551.387 3.765 50 30 KHEAHM [O-]c1c(I)cc(I)cc1C=NN=c1nc(Nc2ccccc2)[nH]c(N2CCOCC2)n1 ZINC000252643254 572272485 /nfs/dbraw/zinc/27/24/85/572272485.db2.gz ZTQBURYMZOHTMG-UHFFFAOYSA-N -1 3 643.227 3.813 50 30 KHEAHM C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4cc(I)c([O-])c(OC)c4)c(=O)n32)cc1 ZINC000252669364 572274869 /nfs/dbraw/zinc/27/48/69/572274869.db2.gz HHOYTLAXLFMHCY-HSZRJFAPSA-N -1 3 632.476 3.682 50 30 KHEAHM C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4cc(I)c([O-])c(OC)c4)c(=O)n32)cc1 ZINC000252669365 572274883 /nfs/dbraw/zinc/27/48/83/572274883.db2.gz HHOYTLAXLFMHCY-QHCPKHFHSA-N -1 3 632.476 3.682 50 30 KHEAHM C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4cc(Br)c([O-])c(OC)c4)c(=O)n32)cc1 ZINC000252676866 572280395 /nfs/dbraw/zinc/28/03/95/572280395.db2.gz XSPSCYYRIFVCFJ-HSZRJFAPSA-N -1 3 585.476 3.840 50 30 KHEAHM C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4cc(Br)c([O-])c(OC)c4)c(=O)n32)cc1 ZINC000252676867 572280408 /nfs/dbraw/zinc/28/04/08/572280408.db2.gz XSPSCYYRIFVCFJ-QHCPKHFHSA-N -1 3 585.476 3.840 50 30 KHEAHM COc1ccc([N-]S(=O)(=O)c2cc(N=NC(C(C)=O)C(=O)Nc3ccc(C)cc3)ccc2OC)cc1 ZINC000254294409 1066843683 /nfs/dbraw/zinc/84/36/83/1066843683.db2.gz NRLMCTVSOAREPK-UHFFFAOYSA-N -1 3 510.572 3.809 50 30 KHEAHM COc1ccc([N-]S(=O)(=O)c2ccc(OC)c(N=NC(C(C)=O)C(=O)Nc3ccc(OC)cc3)c2)cc1 ZINC000254632779 1066849857 /nfs/dbraw/zinc/84/98/57/1066849857.db2.gz NOQQSUQINFZGPU-UHFFFAOYSA-N -1 3 526.571 3.509 50 30 KHEAHM COc1ccc([N-]S(=O)(=O)c2ccc([N-][NH+]=Cc3ccc(N(C)C)c([N+](=O)[O-])c3)c([N+](=O)[O-])c2)cc1 ZINC000254752657 1066851535 /nfs/dbraw/zinc/85/15/35/1066851535.db2.gz MFKZSBLZRSSWLS-UHFFFAOYSA-N -1 3 514.520 3.824 50 30 KHEAHM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1[N-][NH+]=Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000254825098 1066852995 /nfs/dbraw/zinc/85/29/95/1066852995.db2.gz AQJOBROMSWFKKB-UHFFFAOYSA-N -1 3 526.531 3.586 50 30 KHEAHM COc1ccc([N-]S(=O)(=O)c2ccc(NN=C3CCS(=O)(=O)c4ccc(F)cc43)c([N+](=O)[O-])c2)cc1 ZINC000254899180 1066854802 /nfs/dbraw/zinc/85/48/02/1066854802.db2.gz XANQJQKPRQLYIN-UHFFFAOYSA-N -1 3 534.547 3.537 50 30 KHEAHM COc1ccc([N-]S(=O)(=O)c2ccc(N=NC3CCS(=O)(=O)c4ccc(F)cc43)c([N+](=O)[O-])c2)cc1 ZINC000254899180 1066854794 /nfs/dbraw/zinc/85/47/94/1066854794.db2.gz XANQJQKPRQLYIN-UHFFFAOYSA-N -1 3 534.547 3.537 50 30 KHEAHM CCc1c2c(nc3ccc(OC(=O)CCCCCCC(=O)N[O-])cc31)-c1cc3c(c(=O)n1C2)CCC(=O)[C@]3(O)CC ZINC000261361470 572103120 /nfs/dbraw/zinc/10/31/20/572103120.db2.gz JUKVUOMIXPGZMS-HKBQPEDESA-N -1 3 561.635 3.852 50 30 KHEAHM COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(NCCc2nnc(-c3ccccc3[O-])o2)C[C@H]1C ZINC000604406182 1066508922 /nfs/dbraw/zinc/50/89/22/1066508922.db2.gz YASVXMAIZDMUJW-SRGMZFCMSA-N -1 3 525.945 3.752 50 30 KHEAHM O=C1CSC(=NN=Cc2cccc(OS(=O)(=O)c3cc(Br)ccc3Br)c2)[N-]1 ZINC000886010538 1066534437 /nfs/dbraw/zinc/53/44/37/1066534437.db2.gz LAPSWYAKWNTHCE-UHFFFAOYSA-N -1 3 533.223 3.532 50 30 KHEAHM