smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N=C(N)Nc1cccc(C(=O)Nc2ccc(S[C@@H](CC(=O)[O-])c3cccnc3)cc2)c1 ZINC000013589330 562996264 /nfs/dbraw/zinc/99/62/64/562996264.db2.gz DKIPXVAZUQYHHQ-IBGZPJMESA-N -1 3 435.509 3.947 1 0 IHAFHM COc1ccccc1N1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)[n-]2)CC1 ZINC000013761017 563005002 /nfs/dbraw/zinc/00/50/02/563005002.db2.gz JVJGUZMHMWSYDT-UHFFFAOYSA-N -1 3 444.626 3.914 1 0 IHAFHM O=c1c([O-])cccn1CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1 ZINC000029130140 563075526 /nfs/dbraw/zinc/07/55/26/563075526.db2.gz CDYLCTGLLNQEQF-UHFFFAOYSA-N -1 3 441.383 3.676 1 0 IHAFHM O=C([O-])C[C@@H](NC(=O)c1cccc(C(=O)Nc2ccc3c(c2)CNCC3)c1)c1ccccc1 ZINC000036269310 563092400 /nfs/dbraw/zinc/09/24/00/563092400.db2.gz OCNALRIBAIFGLP-HSZRJFAPSA-N -1 3 443.503 3.530 1 0 in-vivo IHAFHM O=C(Nc1ccc(F)cc1)c1cn(Cc2c(F)cccc2F)c2ccc(=O)[n-]c2c1=O ZINC000073196229 563169911 /nfs/dbraw/zinc/16/99/11/563169911.db2.gz OOFWFQVVSBEFPM-UHFFFAOYSA-N -1 3 425.366 3.820 1 0 IHAFHM COc1ccc(-c2nc3sc(C(F)(F)F)nn3c2/C=C2\SC(=O)[N-]C2=O)cc1 ZINC000073315081 563172427 /nfs/dbraw/zinc/17/24/27/563172427.db2.gz FXDZVPAMVHDDBC-POHAHGRESA-N -1 3 426.401 3.809 1 0 IHAFHM CCCn1ncc2nc([N-]C(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc3c21 ZINC000082158032 563173857 /nfs/dbraw/zinc/17/38/57/563173857.db2.gz ZAVIFQMSACOIGK-UHFFFAOYSA-N -1 3 432.444 3.797 1 0 IHAFHM CSc1ccccc1OCCN1CCC([N-]S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000095580172 563187155 /nfs/dbraw/zinc/18/71/55/563187155.db2.gz QUVFEIAGJQJKEC-UHFFFAOYSA-N -1 3 447.047 3.945 1 0 IHAFHM CCc1cnc(-c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)C)c2)[n-]c1=O ZINC000096273762 563196976 /nfs/dbraw/zinc/19/69/76/563196976.db2.gz NAUIDAPUPIGNQX-UHFFFAOYSA-N -1 3 428.510 3.982 1 0 IHAFHM COC(=O)[C@@](CC1=CC[C@H]2C[C@@H]1C2(C)C)([N-]S(=O)(=O)c1ccccc1)C(F)(F)F ZINC000012402081 523820631 /nfs/dbraw/zinc/82/06/31/523820631.db2.gz KRNSZNGJVDXPDI-URLQWDBASA-N -1 3 431.476 3.822 2 0 IHAFHM N=C(N)Nc1cccc(C(=O)Nc2cccc(S[C@H](CC(=O)[O-])c3cccnc3)c2)c1 ZINC000013589305 562996277 /nfs/dbraw/zinc/99/62/77/562996277.db2.gz MCZPQFLXNKWNJM-LJQANCHMSA-N -1 3 435.509 3.947 1 0 IHAFHM CCOC(=O)[C@@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(OC)c1 ZINC000026662870 563034958 /nfs/dbraw/zinc/03/49/58/563034958.db2.gz ZHNARSLPOFLZHQ-QGZVFWFLSA-N -1 3 445.324 3.508 1 0 IHAFHM CCOC(=O)[C@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(OC)c1 ZINC000026662875 563034985 /nfs/dbraw/zinc/03/49/85/563034985.db2.gz ZHNARSLPOFLZHQ-KRWDZBQOSA-N -1 3 445.324 3.508 1 0 IHAFHM CCOC(=O)[C@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccccc1C ZINC000026663915 563035057 /nfs/dbraw/zinc/03/50/57/563035057.db2.gz ZBFUVTJIIUOCNT-KRWDZBQOSA-N -1 3 429.325 3.807 1 0 IHAFHM COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(F)(F)F)cc1N1CCNCC1 ZINC000027642286 563045079 /nfs/dbraw/zinc/04/50/79/563045079.db2.gz GMRIJJMGOGNEBK-UHFFFAOYSA-N -1 3 449.882 3.578 1 0 IHAFHM CCCc1cc2ncn(C)c2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028761493 563063791 /nfs/dbraw/zinc/06/37/91/563063791.db2.gz VXJNVRGDVLNHRV-UHFFFAOYSA-N -1 3 425.496 3.583 1 0 IHAFHM CCCc1cc2ncn(C)c2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028761493 563063793 /nfs/dbraw/zinc/06/37/93/563063793.db2.gz VXJNVRGDVLNHRV-UHFFFAOYSA-N -1 3 425.496 3.583 1 0 IHAFHM COc1ccc2[nH]c(-c3cccc(OC)c3)c(C3=C(Br)C(=O)[N-]C3=O)c2c1 ZINC000040412107 563101883 /nfs/dbraw/zinc/10/18/83/563101883.db2.gz FZLLJBAKDTYVKQ-UHFFFAOYSA-N -1 3 427.254 3.615 1 0 IHAFHM CCO[C@@H](Cc1ccc(OCCN2CC=C(c3ccccc3OC)CC2)cc1)C(=O)[O-] ZINC000040951614 563114001 /nfs/dbraw/zinc/11/40/01/563114001.db2.gz TUWOUVIQRZQVNZ-DEOSSOPVSA-N -1 3 425.525 3.896 1 0 IHAFHM O=C(CCC(=O)N1CCCCC1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)[N-]C5=O)CCC4 ZINC000073223418 563170864 /nfs/dbraw/zinc/17/08/64/563170864.db2.gz AXBPWWGIJSRLDR-UHFFFAOYSA-N -1 3 443.503 3.669 1 0 IHAFHM CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Oc1cccc2oc(=O)[n-]c21 ZINC000095603486 563193466 /nfs/dbraw/zinc/19/34/66/563193466.db2.gz OJZVEMOQUNYCHV-MRXNPFEDSA-N -1 3 437.452 3.644 1 0 IHAFHM CO[C@@]1([O-])C(=O)c2ccccc2O[C@@]1(OC)c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000095616078 563194235 /nfs/dbraw/zinc/19/42/35/563194235.db2.gz BMUGGYARYJXEJP-UIOOFZCWSA-N -1 3 442.471 3.949 1 0 IHAFHM Cc1c(F)ccc(-n2cc(C(=O)[O-])c(=O)c3cc(F)c(N4C[C@@H](C)N[C@@H](C)C4)cc32)c1F ZINC000026746504 132225798 /nfs/dbraw/zinc/22/57/98/132225798.db2.gz NALBDVQYPKFURP-TXEJJXNPSA-N -1 3 445.441 3.601 1 0 IHAFHM Cc1ccc(C)c(C(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4)c(=O)[n-]3)CC2)c1 ZINC000008611553 562958694 /nfs/dbraw/zinc/95/86/94/562958694.db2.gz FYBLNYXQSBRFAG-UHFFFAOYSA-N -1 3 442.523 3.612 1 0 IHAFHM CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@@H](Cc2ccccc2)C2CCCCC2)ccc1[O-] ZINC000026819738 563036840 /nfs/dbraw/zinc/03/68/40/563036840.db2.gz UCWYEMSGRCWGMV-REWPJTCUSA-N -1 3 432.586 3.578 1 0 IHAFHM CS(=O)(=O)[N-]c1cc([C@H](O)C[NH2+][C@@H](Cc2ccccc2)C2CCCCC2)ccc1[O-] ZINC000026819741 563036851 /nfs/dbraw/zinc/03/68/51/563036851.db2.gz UCWYEMSGRCWGMV-NZQKXSOJSA-N -1 3 432.586 3.578 1 0 IHAFHM CCCCn1c(=O)c2cccnc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029051640 563073097 /nfs/dbraw/zinc/07/30/97/563073097.db2.gz BWKIOYBQMPZRBR-UHFFFAOYSA-N -1 3 425.496 3.894 1 0 IHAFHM CCCCn1c(=O)c2cccnc2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029051640 563073099 /nfs/dbraw/zinc/07/30/99/563073099.db2.gz BWKIOYBQMPZRBR-UHFFFAOYSA-N -1 3 425.496 3.894 1 0 IHAFHM CN(Cc1ccccc1)C(=O)c1nc[n-]c1C(=O)Nc1ccc(Br)cc1F ZINC000061922172 563149384 /nfs/dbraw/zinc/14/93/84/563149384.db2.gz CPZZJMUCPSDOLB-UHFFFAOYSA-N -1 3 431.265 3.836 3 0 IHAFHM CN(Cc1ccccc1)C(=O)c1[n-]cnc1C(=O)Nc1ccc(Br)cc1F ZINC000061922172 563149385 /nfs/dbraw/zinc/14/93/85/563149385.db2.gz CPZZJMUCPSDOLB-UHFFFAOYSA-N -1 3 431.265 3.836 3 0 IHAFHM O=S(=O)([N-][C@@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1cccs1 ZINC000095579555 563187093 /nfs/dbraw/zinc/18/70/93/563187093.db2.gz GXJGVXJVSZWVLE-LJQANCHMSA-N -1 3 428.579 3.847 1 0 IHAFHM COC(=O)c1cccc(Nc2c(-c3cc(Br)ccc3[O-])[nH]c3ncnn32)c1 ZINC000008608092 562957436 /nfs/dbraw/zinc/95/74/36/562957436.db2.gz LJQHZAKWFACGMA-UHFFFAOYSA-N -1 3 428.246 3.723 1 0 IHAFHM COC(=O)[C@@H](NC(=O)c1nc[n-]c1C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1 ZINC000028525236 563056640 /nfs/dbraw/zinc/05/66/40/563056640.db2.gz CNFRIVCJDXDFKD-HNNXBMFYSA-N -1 3 447.278 3.613 1 0 IHAFHM COC(=O)[C@@H](NC(=O)c1[n-]cnc1C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1 ZINC000028525236 563056641 /nfs/dbraw/zinc/05/66/41/563056641.db2.gz CNFRIVCJDXDFKD-HNNXBMFYSA-N -1 3 447.278 3.613 1 0 IHAFHM O=C1CN2CCCC[C@@H]2c2c1c1ccccc1n2CCC[N-]S(=O)(=O)c1cccs1 ZINC000029217962 563076749 /nfs/dbraw/zinc/07/67/49/563076749.db2.gz AACBHVPVFHVVFF-GOSISDBHSA-N -1 3 443.594 3.795 1 0 IHAFHM O=C([O-])CCN1CCN(CCO[C@@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000029320960 563077799 /nfs/dbraw/zinc/07/77/99/563077799.db2.gz NGKXQZJVSCMBTK-QFIPXVFZSA-N -1 3 436.474 3.904 1 0 IHAFHM CCCOc1nc2ccccn2c(=O)c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029489601 563081604 /nfs/dbraw/zinc/08/16/04/563081604.db2.gz BINGVFULRMHNBF-UHFFFAOYSA-N -1 3 438.491 3.921 1 0 IHAFHM CCCOc1nc2ccccn2c(=O)c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029489601 563081605 /nfs/dbraw/zinc/08/16/05/563081605.db2.gz BINGVFULRMHNBF-UHFFFAOYSA-N -1 3 438.491 3.921 1 0 IHAFHM CSc1ccccc1OCCN1CC[C@H]([N-]S(=O)(=O)c2ccc(Cl)s2)C1 ZINC000095576824 563186145 /nfs/dbraw/zinc/18/61/45/563186145.db2.gz FFHGQHXJBFARGL-ZDUSSCGKSA-N -1 3 433.020 3.555 1 0 IHAFHM CCCc1nc(C)n2nc(NC)nc2c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000003786594 562937916 /nfs/dbraw/zinc/93/79/16/562937916.db2.gz LCVCAYHJUFCPMU-UHFFFAOYSA-N -1 3 439.527 3.865 1 0 IHAFHM CCCc1nc(C)n2nc(NC)nc2c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000003786594 562937917 /nfs/dbraw/zinc/93/79/17/562937917.db2.gz LCVCAYHJUFCPMU-UHFFFAOYSA-N -1 3 439.527 3.865 1 0 IHAFHM CCCOc1ccc(NC(=O)c2ccc(F)cc2)cc1-c1nc2c(c(C)nn2C)c(=O)[n-]1 ZINC000013755579 563004201 /nfs/dbraw/zinc/00/42/01/563004201.db2.gz QPQPXIKPYOKODI-UHFFFAOYSA-N -1 3 435.459 3.812 1 0 IHAFHM CN1CC[C@@H](c2c(=O)cc([O-])c3c(O)cc(Sc4ccccc4Cl)oc2-3)[C@@H](O)C1 ZINC000013834663 563012047 /nfs/dbraw/zinc/01/20/47/563012047.db2.gz KMOIDYHHPHGHBT-BZNIZROVSA-N -1 3 433.913 3.789 1 0 IHAFHM CCOC(=O)[C@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccc(C)cc1 ZINC000026644593 563034464 /nfs/dbraw/zinc/03/44/64/563034464.db2.gz UUQJECCVSIZVGL-KRWDZBQOSA-N -1 3 429.325 3.807 1 0 IHAFHM CCCc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-n2cccc2-c2nnn[n-]2)cc1 ZINC000028885295 563068075 /nfs/dbraw/zinc/06/80/75/563068075.db2.gz FDFGUMJFQZVBLS-UHFFFAOYSA-N -1 3 441.495 3.795 1 0 IHAFHM CCCc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-n2cccc2-c2nn[n-]n2)cc1 ZINC000028885295 563068076 /nfs/dbraw/zinc/06/80/76/563068076.db2.gz FDFGUMJFQZVBLS-UHFFFAOYSA-N -1 3 441.495 3.795 1 0 IHAFHM CCC(=O)NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)[N-]C6=O)CCC5)cs1 ZINC000028897078 563068865 /nfs/dbraw/zinc/06/88/65/563068865.db2.gz NKJICQZOBWCZOQ-UHFFFAOYSA-N -1 3 444.516 3.843 1 0 IHAFHM CCO[C@H](Cc1ccc(OCCN2CC=C(c3ccc(OC)cc3)CC2)cc1)C(=O)[O-] ZINC000040422940 563102514 /nfs/dbraw/zinc/10/25/14/563102514.db2.gz ZEQYJIZWUVJHMZ-XMMPIXPASA-N -1 3 425.525 3.896 1 0 IHAFHM CC(C)Oc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1 ZINC000048999215 563135074 /nfs/dbraw/zinc/13/50/74/563135074.db2.gz GHHKXCCOHHVPRP-UHFFFAOYSA-N -1 3 440.569 3.599 1 0 IHAFHM COc1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[n-]c3c2=O)cc1 ZINC000073170195 563169836 /nfs/dbraw/zinc/16/98/36/563169836.db2.gz PQUVOPJNQGPHAI-UHFFFAOYSA-N -1 3 437.402 3.690 1 0 IHAFHM Cc1ccc(N2OC3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@H]3[C@@H]2c2ccccc2)cc1 ZINC000084713940 563177886 /nfs/dbraw/zinc/17/78/86/563177886.db2.gz ZZGCBRWNLYUIBM-FDFHNCONSA-N -1 3 428.444 3.744 1 0 IHAFHM O=S(=O)([N-][C@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1cccs1 ZINC000095579554 563186939 /nfs/dbraw/zinc/18/69/39/563186939.db2.gz GXJGVXJVSZWVLE-IBGZPJMESA-N -1 3 428.579 3.847 1 0 IHAFHM O=C(OCc1ccncc1)N1Cc2c([n-]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 ZINC000003942888 562939692 /nfs/dbraw/zinc/93/96/92/562939692.db2.gz LIXPPXSXJKCWIR-QHCPKHFHSA-N -1 3 441.443 3.894 1 0 IHAFHM CCCn1cc2c(n1)nc([N-]C(=O)Nc1cccc(OC)c1)n1nc(-c3ccco3)nc21 ZINC000013472356 562987932 /nfs/dbraw/zinc/98/79/32/562987932.db2.gz RXXQRMSOXJMVBN-UHFFFAOYSA-N -1 3 432.444 3.797 1 0 IHAFHM CCCc1nc(C)n2nc(OC)nc2c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013737984 563002734 /nfs/dbraw/zinc/00/27/34/563002734.db2.gz WGTWAVBPMPQPDI-UHFFFAOYSA-N -1 3 440.511 3.832 1 0 IHAFHM CCCc1nc(C)n2nc(OC)nc2c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013737984 563002735 /nfs/dbraw/zinc/00/27/35/563002735.db2.gz WGTWAVBPMPQPDI-UHFFFAOYSA-N -1 3 440.511 3.832 1 0 IHAFHM CCCn1nc(C2CC2)c(C(N)=O)c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013761005 563004995 /nfs/dbraw/zinc/00/49/95/563004995.db2.gz GLHRDFFFXHECHK-UHFFFAOYSA-N -1 3 427.512 3.707 1 0 IHAFHM CCCn1nc(C2CC2)c(C(N)=O)c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013761005 563004996 /nfs/dbraw/zinc/00/49/96/563004996.db2.gz GLHRDFFFXHECHK-UHFFFAOYSA-N -1 3 427.512 3.707 1 0 IHAFHM CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncccc1C(N)=O ZINC000013832845 563011605 /nfs/dbraw/zinc/01/16/05/563011605.db2.gz KGPOAIGXDPRLLE-UHFFFAOYSA-N -1 3 427.512 3.834 1 0 IHAFHM CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncccc1C(N)=O ZINC000013832845 563011606 /nfs/dbraw/zinc/01/16/06/563011606.db2.gz KGPOAIGXDPRLLE-UHFFFAOYSA-N -1 3 427.512 3.834 1 0 IHAFHM CN1CC[C@H](c2c(=O)cc([O-])c3c(O)cc(Sc4ccccc4Cl)oc2-3)[C@@H](O)C1 ZINC000026986050 563038596 /nfs/dbraw/zinc/03/85/96/563038596.db2.gz KMOIDYHHPHGHBT-ZBEGNZNMSA-N -1 3 433.913 3.789 1 0 IHAFHM COc1cc2c([O-])c3c(c(-c4cc(OC)c(OC)c(OC)c4)c2cc1OC)C(=O)OC3 ZINC000038513163 563097949 /nfs/dbraw/zinc/09/79/49/563097949.db2.gz FHCWSJYUZIAUSO-UHFFFAOYSA-N -1 3 426.421 3.926 1 0 IHAFHM COc1ccc(-c2cn(-c3ccc([O-])c(C(=O)NCCc4ccc(F)cc4)c3)nn2)cc1 ZINC000053293923 563141707 /nfs/dbraw/zinc/14/17/07/563141707.db2.gz DLUMJJNPLUTFAV-UHFFFAOYSA-N -1 3 432.455 3.760 1 0 IHAFHM Cc1nc(C)c(S(=O)(=O)[N-]CCCCCNc2nc(-c3ccccn3)cs2)s1 ZINC000073140459 563168884 /nfs/dbraw/zinc/16/88/84/563168884.db2.gz BIZYCHPTCHHJOA-UHFFFAOYSA-N -1 3 437.616 3.839 1 0 IHAFHM N=C(N)Nc1ccc(C(=O)Nc2ccc(S[C@H](CC(=O)[O-])c3cccnc3)cc2)cc1 ZINC000013589333 562996377 /nfs/dbraw/zinc/99/63/77/562996377.db2.gz QLQWRRASCYZFRO-LJQANCHMSA-N -1 3 435.509 3.947 1 0 IHAFHM CCOC(=O)[C@@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccc(C)cc1 ZINC000026644589 563034462 /nfs/dbraw/zinc/03/44/62/563034462.db2.gz UUQJECCVSIZVGL-QGZVFWFLSA-N -1 3 429.325 3.807 1 0 IHAFHM CCOC(=O)[C@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccccc1F ZINC000026657917 563034914 /nfs/dbraw/zinc/03/49/14/563034914.db2.gz WITUQJFGIOQVDP-INIZCTEOSA-N -1 3 433.288 3.638 1 0 IHAFHM Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(COc1ccc(Cc3sc(N)nc3[O-])cc1)O2 ZINC000027426229 563042239 /nfs/dbraw/zinc/04/22/39/563042239.db2.gz CAEMWTIZSYCXJB-CYFREDJKSA-N -1 3 440.565 3.979 1 0 IHAFHM CC(C)(C)[C@H]1C(=O)C(C2=NS(=O)(=O)c3ccccc3[N-]2)C(=O)N1Cc1ccc(F)cc1 ZINC000028572759 563059642 /nfs/dbraw/zinc/05/96/42/563059642.db2.gz DWALNXLYECCVGN-LJQANCHMSA-N -1 3 443.500 3.608 1 0 IHAFHM CC(C)(C)OC(=O)NCCCCCNC(=O)c1nc[n-]c1C(=O)Nc1cccc(Cl)c1 ZINC000036387746 563094631 /nfs/dbraw/zinc/09/46/31/563094631.db2.gz CJXMKTMATLMGBD-UHFFFAOYSA-N -1 3 449.939 3.740 3 0 IHAFHM CC(C)(C)OC(=O)NCCCCCNC(=O)c1[n-]cnc1C(=O)Nc1cccc(Cl)c1 ZINC000036387746 563094632 /nfs/dbraw/zinc/09/46/32/563094632.db2.gz CJXMKTMATLMGBD-UHFFFAOYSA-N -1 3 449.939 3.740 3 0 IHAFHM CO[C@]1(c2cn(-c3ccccc3)nc2-c2ccccc2)Oc2ccccc2C(=O)[C@@]1([O-])OC ZINC000040423131 563102575 /nfs/dbraw/zinc/10/25/75/563102575.db2.gz BMUGGYARYJXEJP-CLJLJLNGSA-N -1 3 442.471 3.949 1 0 IHAFHM CC(C)(C)c1cc2c(c(/C=C/C(=O)NCc3ccc([N-]S(C)(=O)=O)c(F)c3)c1)OCC2 ZINC000040955122 563114563 /nfs/dbraw/zinc/11/45/63/563114563.db2.gz HXEYFRJUXUQURK-SOFGYWHQSA-N -1 3 446.544 3.759 1 0 IHAFHM Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1Cl ZINC000049019862 563135607 /nfs/dbraw/zinc/13/56/07/563135607.db2.gz CZZLANJHXIERAX-UHFFFAOYSA-N -1 3 430.961 3.773 1 0 IHAFHM CN(C)c1nc2nc(-c3ccco3)nn2c([N-]C(=O)C(c2ccccc2)c2ccccc2)n1 ZINC000053276767 563141740 /nfs/dbraw/zinc/14/17/40/563141740.db2.gz SBBSNIXRGIGYMZ-UHFFFAOYSA-N -1 3 439.479 3.616 1 0 IHAFHM Cc1cn2c(-c3cn[nH]c3)cnc2c([N-]c2cc([C@H](C)N3CCOC(C)(C)C3)ns2)n1 ZINC000064528195 563154786 /nfs/dbraw/zinc/15/47/86/563154786.db2.gz GYSSDDZQJMWYJT-AWEZNQCLSA-N -1 3 438.561 3.800 1 0 IHAFHM Cc1cn2c(-c3cn[nH]c3)cnc2c([N-]c2cc(CN3CCC(F)(F)CC3)ns2)n1 ZINC000066112266 563159010 /nfs/dbraw/zinc/15/90/10/563159010.db2.gz JUSQZYXEYZPLCG-UHFFFAOYSA-N -1 3 430.488 3.859 1 0 IHAFHM CC(C)c1ccccc1OCCN1CC[C@@H]([N-]S(=O)(=O)c2ccc(Cl)s2)C1 ZINC000095576745 563186027 /nfs/dbraw/zinc/18/60/27/563186027.db2.gz WIMXOLDVKJDYQI-OAHLLOKOSA-N -1 3 429.007 3.957 1 0 IHAFHM CN1[C@@H]2CC[C@H]1CN(c1cc3c(cc1F)c(=O)c(C(=O)[O-])cn3-c1ccc(F)cc1)CC2 ZINC000013650311 562999061 /nfs/dbraw/zinc/99/90/61/562999061.db2.gz PKDVCNJIARJZSL-WBVHZDCISA-N -1 3 439.462 3.640 1 0 IHAFHM COc1cc(Br)c([O-])c(C(=O)NC[C@H]2CCCN2Cc2ccccc2)c1OC ZINC000013820615 563009984 /nfs/dbraw/zinc/00/99/84/563009984.db2.gz NCLVLZIXBDQXSP-OAHLLOKOSA-N -1 3 449.345 3.566 1 0 IHAFHM COC(=O)[C@H](NC(=O)c1nc[n-]c1C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1 ZINC000028525235 563056677 /nfs/dbraw/zinc/05/66/77/563056677.db2.gz CNFRIVCJDXDFKD-OAHLLOKOSA-N -1 3 447.278 3.613 1 0 IHAFHM COC(=O)[C@H](NC(=O)c1[n-]cnc1C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1 ZINC000028525235 563056679 /nfs/dbraw/zinc/05/66/79/563056679.db2.gz CNFRIVCJDXDFKD-OAHLLOKOSA-N -1 3 447.278 3.613 1 0 IHAFHM CC(C)(C)c1cc2c(c(CCC(=O)NCc3ccc([N-]S(C)(=O)=O)c(F)c3)c1)OCC2 ZINC000040878946 563109692 /nfs/dbraw/zinc/10/96/92/563109692.db2.gz KKWWWMAVXUWRKR-UHFFFAOYSA-N -1 3 448.560 3.679 1 0 IHAFHM COc1cc(OC)nc([N-]c2nc([C@@H](N)Cc3ccc(C(F)(F)F)cc3)cs2)n1 ZINC000061928941 563150460 /nfs/dbraw/zinc/15/04/60/563150460.db2.gz SFWPPJHSKOOHCP-LBPRGKRZSA-N -1 3 425.436 3.955 3 0 IHAFHM CCN(CC)C(=O)CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)[N-]C5=O)CCC4 ZINC000073223415 563170934 /nfs/dbraw/zinc/17/09/34/563170934.db2.gz XWLPNKSIHBKGCZ-UHFFFAOYSA-N -1 3 431.492 3.525 1 0 IHAFHM CCc1ccc(S(=O)(=O)[N-]c2cc(CN3CCN(CC4CC4)CC3)ccc2C)cc1 ZINC000084741761 563179194 /nfs/dbraw/zinc/17/91/94/563179194.db2.gz HUJAGSZBSPIPJB-UHFFFAOYSA-N -1 3 427.614 3.886 1 0 IHAFHM COc1c(C[S@@](=O)c2nc3cscc3[n-]2)nccc1OCC(F)(F)C(F)(F)F ZINC000001485840 562922241 /nfs/dbraw/zinc/92/22/41/562922241.db2.gz JUIAFRKWFQYBKB-NDEPHWFRSA-N -1 3 441.403 3.912 1 0 IHAFHM O=C1C[C@@H](c2ccc(Cl)cc2)C2(C(=O)[N-]C(=O)NC2=O)[C@H](c2ccc(Cl)cc2)C1 ZINC000005924730 562945454 /nfs/dbraw/zinc/94/54/54/562945454.db2.gz DWHYSHPLGNQIKP-IRXDYDNUSA-N -1 3 431.275 3.576 1 0 IHAFHM CCc1nc(C)nc2c1CCC(=O)N2Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013734606 563002204 /nfs/dbraw/zinc/00/22/04/563002204.db2.gz SPLZVIWJVWAWDZ-UHFFFAOYSA-N -1 3 425.496 3.674 1 0 IHAFHM CCc1nc(C)nc2c1CCC(=O)N2Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013734606 563002206 /nfs/dbraw/zinc/00/22/06/563002206.db2.gz SPLZVIWJVWAWDZ-UHFFFAOYSA-N -1 3 425.496 3.674 1 0 IHAFHM COc1ccc([N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1N1CCN(C)CC1 ZINC000013782734 563006964 /nfs/dbraw/zinc/00/69/64/563006964.db2.gz TXBZLOLLOHEAOS-UHFFFAOYSA-N -1 3 430.357 3.555 1 0 IHAFHM CCCCn1c2ncccc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029050961 563073103 /nfs/dbraw/zinc/07/31/03/563073103.db2.gz NEJFAMVNQNXGLG-UHFFFAOYSA-N -1 3 425.496 3.894 1 0 IHAFHM CCCCn1c2ncccc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029050961 563073104 /nfs/dbraw/zinc/07/31/04/563073104.db2.gz NEJFAMVNQNXGLG-UHFFFAOYSA-N -1 3 425.496 3.894 1 0 IHAFHM COc1c(N2CCC(N3CCCCC3)CC2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000029123088 563073839 /nfs/dbraw/zinc/07/38/39/563073839.db2.gz MAUYNFLLHKCBAA-UHFFFAOYSA-N -1 3 443.519 3.637 1 0 IHAFHM COc1ccc(/C=C\C(=O)[N-]C(=O)c2ccccc2OC(=O)c2ccccc2)cc1OC ZINC000033248290 563084333 /nfs/dbraw/zinc/08/43/33/563084333.db2.gz KWYSTTBBKFBJAC-SQFISAMPSA-N -1 3 431.444 3.893 1 0 IHAFHM CC1(C)CCc2cc(CCC(=O)NCc3ccc([N-]S(C)(=O)=O)c(F)c3)ccc2O1 ZINC000040896574 563110483 /nfs/dbraw/zinc/11/04/83/563110483.db2.gz SFYAQTJYCBNKMW-UHFFFAOYSA-N -1 3 434.533 3.550 1 0 IHAFHM O=C(Nc1c(F)cccc1F)c1cn(Cc2c(F)cccc2F)c2ccc(=O)[n-]c2c1=O ZINC000073196230 563169899 /nfs/dbraw/zinc/16/98/99/563169899.db2.gz RWQXQRRRENGJOD-UHFFFAOYSA-N -1 3 443.356 3.959 1 0 IHAFHM O=C([O-])[C@H]1[C@@H]2CCCN2[C@@H](c2ccc(Br)cc2)[C@H]1C(=O)NCc1ccccc1 ZINC000096941626 563200246 /nfs/dbraw/zinc/20/02/46/563200246.db2.gz QHJMKNLSPGCRCL-MUGJNUQGSA-N -1 3 443.341 3.602 1 0 IHAFHM COc1cc([C@H]2Oc3cc(=O)c4c([O-])cc(-c5ccccc5)oc-4c3O[C@@H]2CO)ccc1O ZINC000005833587 562944911 /nfs/dbraw/zinc/94/49/11/562944911.db2.gz FECLWLKPCOCFKF-FYYLOGMGSA-N -1 3 448.427 3.753 1 0 IHAFHM COc1c(C[S@](=O)c2nc3cscc3[n-]2)nccc1OCC(F)(F)C(F)(F)F ZINC000008462255 562949563 /nfs/dbraw/zinc/94/95/63/562949563.db2.gz JUIAFRKWFQYBKB-MUUNZHRXSA-N -1 3 441.403 3.912 1 0 IHAFHM c1ccc2nc(SCc3cccc(-c4nnn(CCCCc5nnn[n-]5)n4)c3)ccc2c1 ZINC000013452753 562987538 /nfs/dbraw/zinc/98/75/38/562987538.db2.gz BXEWUXUWTWKVRY-UHFFFAOYSA-N -1 3 443.540 3.717 1 0 IHAFHM c1ccc2nc(SCc3cccc(-c4nnn(CCCCc5nn[n-]n5)n4)c3)ccc2c1 ZINC000013452753 562987539 /nfs/dbraw/zinc/98/75/39/562987539.db2.gz BXEWUXUWTWKVRY-UHFFFAOYSA-N -1 3 443.540 3.717 1 0 IHAFHM N=C(N)Nc1ccc(C(=O)Nc2cccc(S[C@H](CC(=O)[O-])c3cccnc3)c2)cc1 ZINC000013589307 562996302 /nfs/dbraw/zinc/99/63/02/562996302.db2.gz LWSIRIQZIFRXQK-LJQANCHMSA-N -1 3 435.509 3.947 1 0 IHAFHM N=C(N)Nc1ccc(C(=O)Nc2cccc(S[C@@H](CC(=O)[O-])c3cccnc3)c2)cc1 ZINC000013589306 562996306 /nfs/dbraw/zinc/99/63/06/562996306.db2.gz LWSIRIQZIFRXQK-IBGZPJMESA-N -1 3 435.509 3.947 1 0 IHAFHM Cn1cc(C(=O)[N-]OCC2CC2)c(Nc2ccc(Br)cc2F)c(Cl)c1=O ZINC000013679330 563000825 /nfs/dbraw/zinc/00/08/25/563000825.db2.gz NYYZLJCJRMMYJA-UHFFFAOYSA-N -1 3 444.688 3.755 1 0 IHAFHM CCOC(=O)[C@@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(C)c1 ZINC000026664358 563035124 /nfs/dbraw/zinc/03/51/24/563035124.db2.gz WGUUXNKDQWKRFB-QGZVFWFLSA-N -1 3 429.325 3.807 1 0 IHAFHM O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2[O-])c1SCC(O)O ZINC000028378061 563053940 /nfs/dbraw/zinc/05/39/40/563053940.db2.gz JFBHRNTXLLJIBS-UHFFFAOYSA-N -1 3 431.819 3.976 1 0 IHAFHM CC(C)(C)c1ccc2c(c1)C(=CNCc1cc(=O)c(-c3ccccc3)c[nH]1)C(=O)[N-]C2=O ZINC000040918282 563111800 /nfs/dbraw/zinc/11/18/00/563111800.db2.gz SINBAVMVYAQOKD-HMAPJEAMSA-N -1 3 427.504 3.740 1 0 IHAFHM CN1CCN(c2ccc(NC=C3C(=O)[N-]C(=O)c4ccc(-c5ccccc5)cc43)cc2)CC1 ZINC000045498361 563134726 /nfs/dbraw/zinc/13/47/26/563134726.db2.gz ZWIUBGVHIYOLTM-BWAHOGKJSA-N -1 3 438.531 3.828 1 0 IHAFHM O=C([O-])CCn1ccc2cc(C(=O)N3CCC4(CCN(c5ccncc5)C4)CC3)ccc21 ZINC000013440611 562986195 /nfs/dbraw/zinc/98/61/95/562986195.db2.gz PKRQSYMGKGXEGA-UHFFFAOYSA-N -1 3 432.524 3.644 1 0 IHAFHM CCCn1cc2c(n1)nc([N-]C(=O)Nc1ccc3c(c1)OCO3)n1nc(-c3ccco3)nc21 ZINC000013472349 562987993 /nfs/dbraw/zinc/98/79/93/562987993.db2.gz LFIPIWLAZKCZFG-UHFFFAOYSA-N -1 3 446.427 3.517 1 0 IHAFHM CCc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)C(=O)CC2 ZINC000013734614 563002150 /nfs/dbraw/zinc/00/21/50/563002150.db2.gz KDFBMTBNSCKZAB-UHFFFAOYSA-N -1 3 425.496 3.674 1 0 IHAFHM CCc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)C(=O)CC2 ZINC000013734614 563002151 /nfs/dbraw/zinc/00/21/51/563002151.db2.gz KDFBMTBNSCKZAB-UHFFFAOYSA-N -1 3 425.496 3.674 1 0 IHAFHM CCO[C@H](Cc1ccc(OCCN2CC=C(c3cccc(OC)c3)CC2)cc1)C(=O)[O-] ZINC000045497721 563134634 /nfs/dbraw/zinc/13/46/34/563134634.db2.gz JRLWFORAFTYECE-XMMPIXPASA-N -1 3 425.525 3.896 1 0 IHAFHM O=C([O-])[C@@H](C[C@@H]1NCc2ccccc21)NC(=O)CCCOc1ccc(Cl)cc1Cl ZINC000084730510 563178532 /nfs/dbraw/zinc/17/85/32/563178532.db2.gz UCNPNVDHYOUWLU-ZWKOTPCHSA-N -1 3 437.323 3.956 1 0 IHAFHM Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(CC(C)C)nc(=O)[n-]2)n1 ZINC000013659367 562999479 /nfs/dbraw/zinc/99/94/79/562999479.db2.gz QXHVBAAMXAXLBM-XMMPIXPASA-N -1 3 441.535 3.941 3 0 IHAFHM CS(=O)(=O)[N-]c1cc([C@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc(F)cc2)ccc1[O-] ZINC000026822878 563037024 /nfs/dbraw/zinc/03/70/24/563037024.db2.gz KZONKMZNBDBPBW-NFBKMPQASA-N -1 3 444.528 3.510 1 0 IHAFHM Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2cc(-c3ccccc3)ccc2C[C@H]1C(=O)[O-] ZINC000029409458 563079759 /nfs/dbraw/zinc/07/97/59/563079759.db2.gz FMZZUYRGAFKBEJ-DQEYMECFSA-N -1 3 444.531 3.584 1 0 IHAFHM COc1ccccc1-c1cn(-c2ccc([O-])c(C(=O)NCCc3ccc(F)cc3)c2)nn1 ZINC000053293926 563141716 /nfs/dbraw/zinc/14/17/16/563141716.db2.gz IIDMRWJVLZTEOC-UHFFFAOYSA-N -1 3 432.455 3.760 1 0 IHAFHM N=C(N)Nc1cccc(C(=O)Nc2ccccc2S[C@@H](CC(=O)[O-])c2cccnc2)c1 ZINC000013589276 562996231 /nfs/dbraw/zinc/99/62/31/562996231.db2.gz YHWZOXYVBONVGT-IBGZPJMESA-N -1 3 435.509 3.947 1 0 IHAFHM CCCCc1nc2ccn(C)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013736750 563002396 /nfs/dbraw/zinc/00/23/96/563002396.db2.gz UJTSFCRAAJLWKT-UHFFFAOYSA-N -1 3 439.523 3.973 1 0 IHAFHM CCCCc1nc2ccn(C)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013736750 563002398 /nfs/dbraw/zinc/00/23/98/563002398.db2.gz UJTSFCRAAJLWKT-UHFFFAOYSA-N -1 3 439.523 3.973 1 0 IHAFHM CS(=O)(=O)[N-]c1cc([C@H](O)C[NH2+][C@H](Cc2ccccc2)C2CCCCC2)ccc1[O-] ZINC000026819748 563036794 /nfs/dbraw/zinc/03/67/94/563036794.db2.gz UCWYEMSGRCWGMV-NFBKMPQASA-N -1 3 432.586 3.578 1 0 IHAFHM CCOC(=O)/C=C1\C[C@@H](C)CC(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029470656 563080659 /nfs/dbraw/zinc/08/06/59/563080659.db2.gz LTYGGIVFRIUKSF-NISQSXRWSA-N -1 3 431.496 3.739 1 0 IHAFHM CCOC(=O)/C=C1\C[C@@H](C)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029470656 563080660 /nfs/dbraw/zinc/08/06/60/563080660.db2.gz LTYGGIVFRIUKSF-NISQSXRWSA-N -1 3 431.496 3.739 1 0 IHAFHM O=C1C[C@H](c2ccc(Cl)cc2)C2(C(=O)[N-]C(=O)NC2=O)[C@H](c2ccc(Cl)cc2)C1 ZINC000005924726 562945379 /nfs/dbraw/zinc/94/53/79/562945379.db2.gz DWHYSHPLGNQIKP-CALCHBBNSA-N -1 3 431.275 3.576 1 0 IHAFHM Cc1cccc(NC(=O)c2[n-]cnc2C(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)c1 ZINC000013657445 562999460 /nfs/dbraw/zinc/99/94/60/562999460.db2.gz WPYAVSDLLCSZDM-FQEVSTJZSA-N -1 3 448.523 3.858 3 0 IHAFHM Cc1cccc(NC(=O)c2nc[n-]c2C(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)c1 ZINC000013657445 562999462 /nfs/dbraw/zinc/99/94/62/562999462.db2.gz WPYAVSDLLCSZDM-FQEVSTJZSA-N -1 3 448.523 3.858 3 0 IHAFHM COc1cc([C@@H]2c3c4cc([O-])c(C(C)=O)cc4oc3C(=O)C[C@H]2COC(C)=O)ccc1O ZINC000014680370 563014710 /nfs/dbraw/zinc/01/47/10/563014710.db2.gz XSBCKPPMOUVNFT-FPTDNZKUSA-N -1 3 438.432 3.953 1 0 IHAFHM COc1cc([O-])c2c(c1C)C(=O)OCCCC(=S)N[C@H](c1nc(C)no1)CSC2 ZINC000029319660 563077732 /nfs/dbraw/zinc/07/77/32/563077732.db2.gz CWGOACAMLGMXIK-ZDUSSCGKSA-N -1 3 437.543 3.654 1 0 IHAFHM CN1CCN(c2ccc(NC=C3C(=O)[N-]C(=O)c4ccc(-c5ccoc5)cc43)cc2F)CC1 ZINC000045495354 563134316 /nfs/dbraw/zinc/13/43/16/563134316.db2.gz OXQOQHSVEUWGMX-STZFKDTASA-N -1 3 446.482 3.561 1 0 IHAFHM COc1cc(OC)nc([N-]c2nc([C@H](N)Cc3ccc(C(F)(F)F)cc3)cs2)n1 ZINC000061928940 563150412 /nfs/dbraw/zinc/15/04/12/563150412.db2.gz SFWPPJHSKOOHCP-GFCCVEGCSA-N -1 3 425.436 3.955 3 0 IHAFHM CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(C(N)=O)c([N-]S(C)(=O)=O)cc21 ZINC000003924214 562939360 /nfs/dbraw/zinc/93/93/60/562939360.db2.gz FUNFIWMUTFWLPO-GTNSWQLSSA-N -1 3 442.368 3.650 1 0 IHAFHM CCCc1nc(C)n2c(=O)[nH]nc2c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000026399651 563031851 /nfs/dbraw/zinc/03/18/51/563031851.db2.gz SJEDGFOTNWYBLX-UHFFFAOYSA-N -1 3 426.484 3.529 1 0 IHAFHM CCCc1nc(C)n2c(=O)[nH]nc2c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000026399651 563031853 /nfs/dbraw/zinc/03/18/53/563031853.db2.gz SJEDGFOTNWYBLX-UHFFFAOYSA-N -1 3 426.484 3.529 1 0 IHAFHM CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)Oc1ccc([O-])c(C=O)c1 ZINC000034867397 563088319 /nfs/dbraw/zinc/08/83/19/563088319.db2.gz APCIXKSWFIRIKA-UHFFFAOYSA-N -1 3 446.389 3.818 1 0 IHAFHM [O-]c1ccc(Br)c(CN2CCN(c3ncc(Cc4ccccc4)cn3)CC2)c1 ZINC000066076305 563157558 /nfs/dbraw/zinc/15/75/58/563157558.db2.gz NTSBEBIAXXATDK-UHFFFAOYSA-N -1 3 439.357 3.858 3 0 IHAFHM O=C1C(=O)N(Cc2ccccc2)c2ccc(NC([O-])=NC(=S)Nc3ccccc3)cc21 ZINC000071295951 563161710 /nfs/dbraw/zinc/16/17/10/563161710.db2.gz QQBABYSKSWBAPH-UHFFFAOYSA-N -1 3 430.489 3.935 1 0 IHAFHM O=C([N-]C(=S)Nc1ccccc1)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1 ZINC000071295951 563161711 /nfs/dbraw/zinc/16/17/11/563161711.db2.gz QQBABYSKSWBAPH-UHFFFAOYSA-N -1 3 430.489 3.935 1 0 IHAFHM CCCS(=O)(=O)[N-]c1ccc(F)c(C(=O)Nc2cnc3n[nH]c(C4CC4)c3c2)c1F ZINC000073222154 563170699 /nfs/dbraw/zinc/17/06/99/563170699.db2.gz WPGXVESWBBSADZ-UHFFFAOYSA-N -1 3 435.456 3.518 1 0 IHAFHM CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2cc(Cl)cc([N-]S(C)(=O)=O)c2F)[nH]1 ZINC000096174568 563196091 /nfs/dbraw/zinc/19/60/91/563196091.db2.gz DKTRDLWKMZIANJ-UHFFFAOYSA-N -1 3 438.916 3.577 1 0 IHAFHM CC(C)(C)c1nc(-c2cc(Cl)cc([N-]S(C)(=O)=O)c2F)c(-c2ccnc(N)n2)[nH]1 ZINC000096174568 563196092 /nfs/dbraw/zinc/19/60/92/563196092.db2.gz DKTRDLWKMZIANJ-UHFFFAOYSA-N -1 3 438.916 3.577 1 0 IHAFHM CCOC(=O)c1cnc(CC)nc1NCc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000003776910 562937673 /nfs/dbraw/zinc/93/76/73/562937673.db2.gz QXXZCEYQOMDEBC-UHFFFAOYSA-N -1 3 429.484 3.675 1 0 IHAFHM CCOC(=O)c1cnc(CC)nc1NCc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000003776910 562937674 /nfs/dbraw/zinc/93/76/74/562937674.db2.gz QXXZCEYQOMDEBC-UHFFFAOYSA-N -1 3 429.484 3.675 1 0 IHAFHM Cc1cccc(Cl)c1NC(=O)c1cnc([N-]c2cc(N3CCOCC3)ncn2)s1 ZINC000014952207 563015659 /nfs/dbraw/zinc/01/56/59/563015659.db2.gz HODIQRXHYIDLNM-UHFFFAOYSA-N -1 3 430.921 3.727 1 0 IHAFHM COc1ccc([N-]S(=O)(=O)c2ccc(C)c(NC(=O)COc3ccccc3)c2)cc1 ZINC000015703733 563018023 /nfs/dbraw/zinc/01/80/23/563018023.db2.gz VOGWFGBMEJZAIM-UHFFFAOYSA-N -1 3 426.494 3.822 1 0 IHAFHM CN1CCN(c2ccc([N-]S(=O)(=O)c3ccccc3)c(NCc3ccccc3)c2)CC1 ZINC000028955828 563070244 /nfs/dbraw/zinc/07/02/44/563070244.db2.gz ADICJNUDACADIN-UHFFFAOYSA-N -1 3 436.581 3.851 1 0 IHAFHM O=C1CN2CCCC[C@H]2c2c1c1ccccc1n2CCC[N-]S(=O)(=O)c1cccs1 ZINC000029217966 563076800 /nfs/dbraw/zinc/07/68/00/563076800.db2.gz AACBHVPVFHVVFF-SFHVURJKSA-N -1 3 443.594 3.795 1 0 IHAFHM Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N1Cc2cc(-c3ccccc3)ccc2C[C@H]1C(=O)[O-] ZINC000029409456 563079696 /nfs/dbraw/zinc/07/96/96/563079696.db2.gz FMZZUYRGAFKBEJ-RPBOFIJWSA-N -1 3 444.531 3.584 1 0 IHAFHM CCO[C@H](Cc1ccc(OCCN2CC=C(c3ccccc3OC)CC2)cc1)C(=O)[O-] ZINC000040951616 563114009 /nfs/dbraw/zinc/11/40/09/563114009.db2.gz TUWOUVIQRZQVNZ-XMMPIXPASA-N -1 3 425.525 3.896 1 0 IHAFHM O=C(OCc1ccncc1)N1Cc2c([n-]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 ZINC000000593365 562918438 /nfs/dbraw/zinc/91/84/38/562918438.db2.gz LIXPPXSXJKCWIR-HSZRJFAPSA-N -1 3 441.443 3.894 1 0 IHAFHM CCCCc1nn(CC(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832670 563011417 /nfs/dbraw/zinc/01/14/17/563011417.db2.gz JNZPWRFNTXNWAX-UHFFFAOYSA-N -1 3 431.544 3.939 1 0 IHAFHM CCCCc1nn(CC(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832670 563011419 /nfs/dbraw/zinc/01/14/19/563011419.db2.gz JNZPWRFNTXNWAX-UHFFFAOYSA-N -1 3 431.544 3.939 1 0 IHAFHM CN1CC[C@H](c2c(=O)cc([O-])c3c(O)cc(Sc4ccccc4Cl)oc2-3)[C@H](O)C1 ZINC000013834661 563012078 /nfs/dbraw/zinc/01/20/78/563012078.db2.gz KMOIDYHHPHGHBT-MEDUHNTESA-N -1 3 433.913 3.789 1 0 IHAFHM CCNCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)[O-])[C@H]2c1ccc2c(c1)OCO2 ZINC000013859862 563012394 /nfs/dbraw/zinc/01/23/94/563012394.db2.gz VTCDHOQFPYTIFV-KMDXXIMOSA-N -1 3 446.503 3.907 1 0 IHAFHM COC(=S)[N-]C[C@H]1CN(c2ccc(Sc3ccc(NC(C)=O)cc3)c(F)c2)C(=O)O1 ZINC000028382794 563054046 /nfs/dbraw/zinc/05/40/46/563054046.db2.gz KFDZRPHJIAMECE-HNNXBMFYSA-N -1 3 449.529 3.781 1 0 IHAFHM C[C@H](c1nc(-c2ccc([N-]S(C)(=O)=O)cc2Cl)no1)[C@H](N)C(F)=C1CCCC1 ZINC000029126085 563074584 /nfs/dbraw/zinc/07/45/84/563074584.db2.gz ZSKIIFIEKWHPCC-QFYYESIMSA-N -1 3 428.917 3.990 1 0 IHAFHM CCOC(=O)/C=C1\C[C@H](C)CC(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029470660 563080673 /nfs/dbraw/zinc/08/06/73/563080673.db2.gz LTYGGIVFRIUKSF-TWQQJCIXSA-N -1 3 431.496 3.739 1 0 IHAFHM CCOC(=O)/C=C1\C[C@H](C)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029470660 563080675 /nfs/dbraw/zinc/08/06/75/563080675.db2.gz LTYGGIVFRIUKSF-TWQQJCIXSA-N -1 3 431.496 3.739 1 0 IHAFHM CCCCn1c(=O)cc(CCC)n(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c1=O ZINC000001548373 562922825 /nfs/dbraw/zinc/92/28/25/562922825.db2.gz SKTMVQCLHYBGHR-UHFFFAOYSA-N -1 3 444.539 3.658 1 0 IHAFHM CCCCn1c(=O)cc(CCC)n(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c1=O ZINC000001548373 562922826 /nfs/dbraw/zinc/92/28/26/562922826.db2.gz SKTMVQCLHYBGHR-UHFFFAOYSA-N -1 3 444.539 3.658 1 0 IHAFHM COc1cc(-c2nnn[n-]2)ccc1Cn1ncc2ccc(NC(=O)OC3CCCC3)cc21 ZINC000026486782 563032331 /nfs/dbraw/zinc/03/23/31/563032331.db2.gz VHGHDGMJHAOXIJ-UHFFFAOYSA-N -1 3 433.472 3.764 1 0 IHAFHM COc1cc(-c2nn[n-]n2)ccc1Cn1ncc2ccc(NC(=O)OC3CCCC3)cc21 ZINC000026486782 563032332 /nfs/dbraw/zinc/03/23/32/563032332.db2.gz VHGHDGMJHAOXIJ-UHFFFAOYSA-N -1 3 433.472 3.764 1 0 IHAFHM O=C(CCc1[nH]c2ccccc2c1C1=C(Br)C(=O)[N-]C1=O)Nc1ccccc1 ZINC000040918035 563111651 /nfs/dbraw/zinc/11/16/51/563111651.db2.gz IBPHJJLYJNWUCO-UHFFFAOYSA-N -1 3 438.281 3.502 1 0 IHAFHM CCO[C@@H](Cc1ccc(OCCN2CC=C(c3cccc(OC)c3)CC2)cc1)C(=O)[O-] ZINC000045497719 563134642 /nfs/dbraw/zinc/13/46/42/563134642.db2.gz JRLWFORAFTYECE-DEOSSOPVSA-N -1 3 425.525 3.896 1 0 IHAFHM O=C1S/C(=C\c2cccc(Oc3ccccc3)c2)C(=O)N1CC([O-])(O)C(F)(F)F ZINC000049802565 563139925 /nfs/dbraw/zinc/13/99/25/563139925.db2.gz PHZPLFCXVFNQOA-GDNBJRDFSA-N -1 3 425.384 3.758 1 0 IHAFHM O=C1S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1CC([O-])(O)C(F)(F)F ZINC000049808094 563140221 /nfs/dbraw/zinc/14/02/21/563140221.db2.gz VIWLVBGNKUWTDL-YBEGLDIGSA-N -1 3 439.411 3.545 1 0 IHAFHM COc1cc(O)c(C(=O)OCc2cc(=O)c([O-])co2)cc1C12CC3CC(CC(C3)C1)C2 ZINC000084758451 563179638 /nfs/dbraw/zinc/17/96/38/563179638.db2.gz DBCISYQNXWHTEQ-UHFFFAOYSA-N -1 3 426.465 3.884 1 0 IHAFHM N=C(N)Nc1cccc(C(=O)Nc2ccccc2S[C@H](CC(=O)[O-])c2cccnc2)c1 ZINC000013589277 562996215 /nfs/dbraw/zinc/99/62/15/562996215.db2.gz YHWZOXYVBONVGT-LJQANCHMSA-N -1 3 435.509 3.947 1 0 IHAFHM CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)[C@H](C(N)=O)C(C)C ZINC000027089004 563039249 /nfs/dbraw/zinc/03/92/49/563039249.db2.gz NTIGBSABUIVQAZ-QFIPXVFZSA-N -1 3 434.544 3.562 1 0 IHAFHM CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)[C@H](C(N)=O)C(C)C ZINC000027089004 563039250 /nfs/dbraw/zinc/03/92/50/563039250.db2.gz NTIGBSABUIVQAZ-QFIPXVFZSA-N -1 3 434.544 3.562 1 0 IHAFHM O=c1cc(CNC=C2C(=O)[N-]C(=O)c3ccc(C4CCCC4)cc32)[nH]cc1-c1ccoc1 ZINC000040421869 563102330 /nfs/dbraw/zinc/10/23/30/563102330.db2.gz OZOLFJMARMOUPD-UUYOSTAYSA-N -1 3 429.476 3.693 1 0 IHAFHM CCO[C@@H](Cc1ccc(OCCN2CC=C(c3ccc(OC)cc3)CC2)cc1)C(=O)[O-] ZINC000040422939 563102487 /nfs/dbraw/zinc/10/24/87/563102487.db2.gz ZEQYJIZWUVJHMZ-DEOSSOPVSA-N -1 3 425.525 3.896 1 0 IHAFHM COc1ccccc1CCn1c(=O)c2c(ccnc2C(F)(F)F)nc1-c1ncccc1[O-] ZINC000043120229 563118835 /nfs/dbraw/zinc/11/88/35/563118835.db2.gz IFZAYKPXZGFSLR-UHFFFAOYSA-N -1 3 442.397 3.829 1 0 IHAFHM O=C([O-])[C@H](C[C@H]1NCc2ccccc21)NC(=O)CCCOc1ccc(Cl)cc1Cl ZINC000084730497 563178541 /nfs/dbraw/zinc/17/85/41/563178541.db2.gz UCNPNVDHYOUWLU-MSOLQXFVSA-N -1 3 437.323 3.956 1 0 IHAFHM CCOC(=O)[C@@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccccc1F ZINC000026657911 563034885 /nfs/dbraw/zinc/03/48/85/563034885.db2.gz WITUQJFGIOQVDP-MRXNPFEDSA-N -1 3 433.288 3.638 1 0 IHAFHM CCOC(=O)[C@@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccc(F)cc1 ZINC000026663064 563035090 /nfs/dbraw/zinc/03/50/90/563035090.db2.gz VZRAFVNEUSVJQC-MRXNPFEDSA-N -1 3 433.288 3.638 1 0 IHAFHM NC(=O)CCn1c2ccc(O)cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)[N-]C1=O ZINC000040898847 563110819 /nfs/dbraw/zinc/11/08/19/563110819.db2.gz REOQLMWUAQOHPO-UHFFFAOYSA-N -1 3 433.851 3.580 1 0 IHAFHM [O-]c1ccc(C(c2ccc(O)c(Br)c2)n2cncn2)cc1Br ZINC000040933414 563112215 /nfs/dbraw/zinc/11/22/15/563112215.db2.gz ZRCUDRUAGLSNHH-UHFFFAOYSA-N -1 3 425.080 3.852 1 0 IHAFHM CSc1ccccc1OCCN1CC[C@@H]([N-]S(=O)(=O)c2ccc(Cl)s2)C1 ZINC000095576825 563186128 /nfs/dbraw/zinc/18/61/28/563186128.db2.gz FFHGQHXJBFARGL-CYBMUJFWSA-N -1 3 433.020 3.555 1 0 IHAFHM Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)C(=O)[C@H](C)C2 ZINC000003781113 132268136 /nfs/dbraw/zinc/26/81/36/132268136.db2.gz QIHRCLRHOQGSMR-CQSZACIVSA-N -1 3 425.496 3.666 1 0 IHAFHM Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)C(=O)[C@H](C)C2 ZINC000003781113 132268137 /nfs/dbraw/zinc/26/81/37/132268137.db2.gz QIHRCLRHOQGSMR-CQSZACIVSA-N -1 3 425.496 3.666 1 0 IHAFHM O=C1C[C@H](c2ccc(Cl)cc2)C2(C(=O)[N-]C(=O)NC2=O)[C@@H](c2ccc(Cl)cc2)C1 ZINC000001860524 562925043 /nfs/dbraw/zinc/92/50/43/562925043.db2.gz DWHYSHPLGNQIKP-IAGOWNOFSA-N -1 3 431.275 3.576 1 0 IHAFHM COc1cccc(CN(C)CCCn2ccc([N-]C(=O)OCc3ccccc3)nc2=O)c1 ZINC000061936075 563150913 /nfs/dbraw/zinc/15/09/13/563150913.db2.gz MVQRPAXNRDIPIS-UHFFFAOYSA-N -1 3 436.512 3.523 3 0 IHAFHM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(n2ccccc2=O)=CC(C)(C)O3)cc1 ZINC000013472639 562988036 /nfs/dbraw/zinc/98/80/36/562988036.db2.gz QXAWHDUOKORQLJ-UHFFFAOYSA-N -1 3 438.505 3.718 1 0 IHAFHM CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)C2CCCCC2)ccc1[O-] ZINC000026819743 563036830 /nfs/dbraw/zinc/03/68/30/563036830.db2.gz UCWYEMSGRCWGMV-OFNKIYASSA-N -1 3 432.586 3.578 1 0 IHAFHM Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(COc1ccc(Cc3sc(N)nc3[O-])cc1)O2 ZINC000027426238 563042243 /nfs/dbraw/zinc/04/22/43/563042243.db2.gz CAEMWTIZSYCXJB-DVECYGJZSA-N -1 3 440.565 3.979 1 0 IHAFHM CCCc1cc2c(ncn2C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028761391 563063742 /nfs/dbraw/zinc/06/37/42/563063742.db2.gz AEVROIBQRMEHDJ-UHFFFAOYSA-N -1 3 425.496 3.583 1 0 IHAFHM CCCc1cc2c(ncn2C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028761391 563063743 /nfs/dbraw/zinc/06/37/43/563063743.db2.gz AEVROIBQRMEHDJ-UHFFFAOYSA-N -1 3 425.496 3.583 1 0 IHAFHM Cc1cn2c(-c3cn[nH]c3)cnc2c([N-]c2cc([C@@H](C)N3CCOC(C)(C)C3)ns2)n1 ZINC000064528194 563154788 /nfs/dbraw/zinc/15/47/88/563154788.db2.gz GYSSDDZQJMWYJT-CQSZACIVSA-N -1 3 438.561 3.800 1 0 IHAFHM Cc1cn2c(-c3cn[nH]c3)cnc2c([N-]c2cc(CN3CCCC(F)(F)C3)ns2)n1 ZINC000066112507 563159005 /nfs/dbraw/zinc/15/90/05/563159005.db2.gz HECCNHYZTOZRLV-UHFFFAOYSA-N -1 3 430.488 3.859 1 0 IHAFHM O=C([O-])[C@@H](C[C@H]1NCc2ccccc21)NC(=O)CCCOc1ccc(Cl)cc1Cl ZINC000084730505 563178524 /nfs/dbraw/zinc/17/85/24/563178524.db2.gz UCNPNVDHYOUWLU-QZTJIDSGSA-N -1 3 437.323 3.956 1 0 IHAFHM O=S(=O)([N-]c1ccc2[nH]cc(CCN3CCOCC3)c2c1)c1cccc2ccccc21 ZINC000013611760 562997924 /nfs/dbraw/zinc/99/79/24/562997924.db2.gz WPRZEOAUFXLXPG-UHFFFAOYSA-N -1 3 435.549 3.997 1 0 IHAFHM Cc1cccc(NC(=O)c2[n-]cnc2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)c1 ZINC000015952246 563020295 /nfs/dbraw/zinc/02/02/95/563020295.db2.gz GYRQGRCMLVJASH-IBGZPJMESA-N -1 3 448.523 3.653 3 0 IHAFHM Cc1cccc(NC(=O)c2nc[n-]c2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)c1 ZINC000015952246 563020296 /nfs/dbraw/zinc/02/02/96/563020296.db2.gz GYRQGRCMLVJASH-IBGZPJMESA-N -1 3 448.523 3.653 3 0 IHAFHM CCOC(=O)[C@@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccc(OC)cc1 ZINC000026644579 563034466 /nfs/dbraw/zinc/03/44/66/563034466.db2.gz BFEBOKBHJRQBAH-QGZVFWFLSA-N -1 3 445.324 3.508 1 0 IHAFHM Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(Cc3sc(N)nc3[O-])cc1)O2 ZINC000027426233 563042192 /nfs/dbraw/zinc/04/21/92/563042192.db2.gz CAEMWTIZSYCXJB-NTKDMRAZSA-N -1 3 440.565 3.979 1 0 IHAFHM C[C@@H](c1nc(-c2ccc([N-]S(C)(=O)=O)cc2Cl)no1)[C@H](N)C(F)=C1CCCC1 ZINC000029126086 563074598 /nfs/dbraw/zinc/07/45/98/563074598.db2.gz ZSKIIFIEKWHPCC-HWPZZCPQSA-N -1 3 428.917 3.990 1 0 IHAFHM CCCC1=NC2(CCOCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029324166 563077907 /nfs/dbraw/zinc/07/79/07/563077907.db2.gz IXGRBJFUCJIPJN-UHFFFAOYSA-N -1 3 430.512 3.624 1 0 IHAFHM CCCC1=NC2(CCOCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029324166 563077908 /nfs/dbraw/zinc/07/79/08/563077908.db2.gz IXGRBJFUCJIPJN-UHFFFAOYSA-N -1 3 430.512 3.624 1 0 IHAFHM CN1CC[C@@H](c2c(=O)cc([O-])c3c(O)cc(Sc4ccccc4Cl)oc2-3)[C@H](O)C1 ZINC000036152566 563091393 /nfs/dbraw/zinc/09/13/93/563091393.db2.gz KMOIDYHHPHGHBT-BDJLRTHQSA-N -1 3 433.913 3.789 1 0 IHAFHM CC1(C)CCc2cc(/C=C/C(=O)NCc3ccc([N-]S(C)(=O)=O)c(F)c3)ccc2O1 ZINC000040404166 563101043 /nfs/dbraw/zinc/10/10/43/563101043.db2.gz OGMUQWIGCUMXCQ-RMKNXTFCSA-N -1 3 432.517 3.630 1 0 IHAFHM CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2[O-])c1NC(=O)C1CCC(OC)CC1 ZINC000073221261 563170593 /nfs/dbraw/zinc/17/05/93/563170593.db2.gz MUZNLZVOKJVBPC-UHFFFAOYSA-N -1 3 445.516 3.770 1 0 in-vivo IHAFHM CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2[O-])c1NC(=O)c1ccc(OC)cc1 ZINC000073222985 563170801 /nfs/dbraw/zinc/17/08/01/563170801.db2.gz BYAGRVGRUDLLDR-UHFFFAOYSA-N -1 3 439.468 3.887 1 0 IHAFHM CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1[N-]C(=O)c1sc(C)nc1C ZINC000073224604 563171039 /nfs/dbraw/zinc/17/10/39/563171039.db2.gz GQCOSHUSIBPXGB-UHFFFAOYSA-N -1 3 444.513 3.952 1 0 IHAFHM O=C([O-])[C@H](C[C@@H]1NCc2ccccc21)NC(=O)CCCOc1ccc(Cl)cc1Cl ZINC000084730501 563178537 /nfs/dbraw/zinc/17/85/37/563178537.db2.gz UCNPNVDHYOUWLU-ROUUACIJSA-N -1 3 437.323 3.956 1 0 IHAFHM CC1(C)C=Cc2cc3c(cc2O1)O[C@@H]1Oc2cc4c(c([O-])c2C(=O)[C@]31O)C=CC(C)(C)O4 ZINC000033832151 291365772 /nfs/dbraw/zinc/36/57/72/291365772.db2.gz HMLFQVDHVQECID-RCZVLFRGSA-N -1 3 434.444 3.942 1 0 biogenic,in-vitro IHAFHM Cc1c(F)ccc(-n2cc(C(=O)[O-])c(=O)c3cc(F)c(N4C[C@H](C)N[C@@H](C)C4)cc32)c1F ZINC000026746512 132225762 /nfs/dbraw/zinc/22/57/62/132225762.db2.gz NALBDVQYPKFURP-RYUDHWBXSA-N -1 3 445.441 3.601 1 0 IHAFHM O=S(=O)([N-]c1ccc2[nH]cc(CCN3CCOCC3)c2c1)c1ccc2ccccc2c1 ZINC000013611763 562997950 /nfs/dbraw/zinc/99/79/50/562997950.db2.gz GQVMAJQCWHEMNR-UHFFFAOYSA-N -1 3 435.549 3.997 1 0 IHAFHM COc1cc(Br)c([O-])c(C(=O)NC2CCN(Cc3ccccc3)CC2)c1OC ZINC000013820632 563009941 /nfs/dbraw/zinc/00/99/41/563009941.db2.gz HUAOWHVSGILVDD-UHFFFAOYSA-N -1 3 449.345 3.566 1 0 IHAFHM CCOC(=O)[C@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccc(OC)cc1 ZINC000026644585 563034470 /nfs/dbraw/zinc/03/44/70/563034470.db2.gz BFEBOKBHJRQBAH-KRWDZBQOSA-N -1 3 445.324 3.508 1 0 IHAFHM O=C(OCCCc1ccccc1)c1cc(-n2cc(-c3cc(O)ccc3[O-])nn2)ccc1O ZINC000053312945 563142128 /nfs/dbraw/zinc/14/21/28/563142128.db2.gz LDHGKRSMUVZGFQ-UHFFFAOYSA-N -1 3 431.448 3.841 1 0 IHAFHM COc1c(OCCCCN2CCOCC2)cc2oc(-c3ccccc3)cc([O-])c-2c1=O ZINC000073220628 563170549 /nfs/dbraw/zinc/17/05/49/563170549.db2.gz LPDFRNKWRSVFGF-UHFFFAOYSA-N -1 3 425.481 3.665 1 0 IHAFHM COc1c([O-])c2c(=O)cc(-c3ccccc3)oc2cc1OCCCCN1CCOCC1 ZINC000073220628 563170550 /nfs/dbraw/zinc/17/05/50/563170550.db2.gz LPDFRNKWRSVFGF-UHFFFAOYSA-N -1 3 425.481 3.665 1 0 IHAFHM CN(CCOc1ccc(-c2ccc3c(c2)OCO3)cc1C(=O)c1cccs1)CC(=O)[O-] ZINC000028958308 563070529 /nfs/dbraw/zinc/07/05/29/563070529.db2.gz ORVWECBJFICHMX-UHFFFAOYSA-N -1 3 439.489 3.770 1 0 IHAFHM CCCn1c(=O)c2ccc(C)nc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029051309 563073064 /nfs/dbraw/zinc/07/30/64/563073064.db2.gz VVTDICDCDGMMCA-UHFFFAOYSA-N -1 3 425.496 3.812 1 0 IHAFHM CCCn1c(=O)c2ccc(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029051309 563073065 /nfs/dbraw/zinc/07/30/65/563073065.db2.gz VVTDICDCDGMMCA-UHFFFAOYSA-N -1 3 425.496 3.812 1 0 IHAFHM O=C(Nc1ccc(Br)cc1F)c1[n-]cnc1C(=O)N1CCc2ccccc2C1 ZINC000061922200 563149402 /nfs/dbraw/zinc/14/94/02/563149402.db2.gz HJZVVKGAGJANDQ-UHFFFAOYSA-N -1 3 443.276 3.762 3 0 IHAFHM O=C(Nc1ccc(Br)cc1F)c1nc[n-]c1C(=O)N1CCc2ccccc2C1 ZINC000061922200 563149403 /nfs/dbraw/zinc/14/94/03/563149403.db2.gz HJZVVKGAGJANDQ-UHFFFAOYSA-N -1 3 443.276 3.762 3 0 IHAFHM Cc1cn2c(-c3cn[nH]c3)cnc2c([N-]c2cc([C@H](C)N3C[C@@H](C)O[C@@H](C)C3)ns2)n1 ZINC000064527998 563154671 /nfs/dbraw/zinc/15/46/71/563154671.db2.gz QBWKPGNFQQJGFY-ZNMIVQPWSA-N -1 3 438.561 3.798 1 0 IHAFHM O=C([O-])c1ccc(CN2CCC(CNC(=O)c3c4ccccc4n4c3OCCC4)CC2)cc1 ZINC000066264165 563161046 /nfs/dbraw/zinc/16/10/46/563161046.db2.gz QRQLJIWKYKQABQ-UHFFFAOYSA-N -1 3 447.535 3.764 1 0 IHAFHM CCCS(=O)(=O)[N-]c1ccc(F)c(C(=O)Nc2cnc3n[nH]c(C(C)C)c3c2)c1F ZINC000073222153 563170696 /nfs/dbraw/zinc/17/06/96/563170696.db2.gz RCKWQCCQHFIHLZ-UHFFFAOYSA-N -1 3 437.472 3.764 1 0 IHAFHM CC(C)CCN1C(=O)C(=C2[N-]S(=O)(=O)c3ccccc3N2)C(=O)[C@@H]1Cc1ccccc1 ZINC000096314034 563197432 /nfs/dbraw/zinc/19/74/32/563197432.db2.gz ZWSXVQQMDSSWGP-SFHVURJKSA-N -1 3 439.537 3.511 1 0 IHAFHM CCNC(=O)c1[nH]nc(-c2cc(Br)c(O)cc2[O-])c1-c1ccc(OC)cc1 ZINC000004617892 562943415 /nfs/dbraw/zinc/94/34/15/562943415.db2.gz DBXDUCOPSPKNON-UHFFFAOYSA-N -1 3 432.274 3.676 1 0 IHAFHM CCCn1cc2c(n1)nc([N-]C(=O)Nc1ccccc1OC)n1nc(-c3ccco3)nc21 ZINC000013472355 562987939 /nfs/dbraw/zinc/98/79/39/562987939.db2.gz ZYQMTELMKXLVHN-UHFFFAOYSA-N -1 3 432.444 3.797 1 0 IHAFHM CC(C)CCn1cc2c(n1)nc([N-]C(=O)COc1ccccc1)n1nc(-c3ccco3)nc21 ZINC000013527383 562991781 /nfs/dbraw/zinc/99/17/81/562991781.db2.gz GOYAQHRLQPUEKB-UHFFFAOYSA-N -1 3 445.483 3.798 1 0 IHAFHM N=C(N)Nc1cccc(C(=O)Nc2cccc(S[C@@H](CC(=O)[O-])c3cccnc3)c2)c1 ZINC000013589304 562996245 /nfs/dbraw/zinc/99/62/45/562996245.db2.gz MCZPQFLXNKWNJM-IBGZPJMESA-N -1 3 435.509 3.947 1 0 IHAFHM N=C(N)Nc1ccc(C(=O)Nc2ccccc2S[C@H](CC(=O)[O-])c2cccnc2)cc1 ZINC000013589279 562996286 /nfs/dbraw/zinc/99/62/86/562996286.db2.gz DLXDMNRFEJJVJB-LJQANCHMSA-N -1 3 435.509 3.947 1 0 IHAFHM CC(C)C[C@H](NC(=O)c1nc[n-]c1C(=O)Nc1ccc(Cl)cc1)C(=O)OC(C)(C)C ZINC000013657454 562999499 /nfs/dbraw/zinc/99/94/99/562999499.db2.gz VUNVQXMHERVYHC-HNNXBMFYSA-N -1 3 434.924 3.802 3 0 IHAFHM CC(C)C[C@H](NC(=O)c1[n-]cnc1C(=O)Nc1ccc(Cl)cc1)C(=O)OC(C)(C)C ZINC000013657454 562999500 /nfs/dbraw/zinc/99/95/00/562999500.db2.gz VUNVQXMHERVYHC-HNNXBMFYSA-N -1 3 434.924 3.802 3 0 IHAFHM COC(=O)c1cccc2nc(OC)n(Cc3ccc(-c4ccccc4-c4nnn[n-]4)cc3)c21 ZINC000013832258 563011280 /nfs/dbraw/zinc/01/12/80/563011280.db2.gz KRCMFQFAEJNPQK-UHFFFAOYSA-N -1 3 440.463 3.727 1 0 IHAFHM COC(=O)c1cccc2nc(OC)n(Cc3ccc(-c4ccccc4-c4nn[n-]n4)cc3)c21 ZINC000013832258 563011282 /nfs/dbraw/zinc/01/12/82/563011282.db2.gz KRCMFQFAEJNPQK-UHFFFAOYSA-N -1 3 440.463 3.727 1 0 IHAFHM CC1(C)C=C(n2ccccc2=O)c2cc(S(=O)(=O)[N-]c3ccccc3F)ccc2O1 ZINC000026024628 563028732 /nfs/dbraw/zinc/02/87/32/563028732.db2.gz VVGMHXPSOGMVOH-UHFFFAOYSA-N -1 3 426.469 3.848 1 0 IHAFHM COc1cc([C@@H]2Oc3ccc4c(=O)cc(-c5ccc([O-])cc5)oc4c3O[C@H]2CO)ccc1O ZINC000026579754 563034204 /nfs/dbraw/zinc/03/42/04/563034204.db2.gz HLMKEIJIUSTBAH-GOTSBHOMSA-N -1 3 448.427 3.753 1 0 IHAFHM CCOC(=O)[C@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(C)c1 ZINC000026664363 563035122 /nfs/dbraw/zinc/03/51/22/563035122.db2.gz WGUUXNKDQWKRFB-KRWDZBQOSA-N -1 3 429.325 3.807 1 0 IHAFHM CS(=O)(=O)[N-]c1cc([C@H](O)C[NH2+][C@@H](Cc2ccccc2)c2ccc(F)cc2)ccc1[O-] ZINC000026822867 563037035 /nfs/dbraw/zinc/03/70/35/563037035.db2.gz KZONKMZNBDBPBW-NZQKXSOJSA-N -1 3 444.528 3.510 1 0 IHAFHM O=C([O-])CCN1CCN(CCO[C@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 ZINC000029320964 563077807 /nfs/dbraw/zinc/07/78/07/563077807.db2.gz NGKXQZJVSCMBTK-JOCHJYFZSA-N -1 3 436.474 3.904 1 0 IHAFHM CC(C)(C)OC(=O)NCCCCCNC(=O)c1nc[n-]c1C(=O)Nc1ccc(Cl)cc1 ZINC000036387747 563094645 /nfs/dbraw/zinc/09/46/45/563094645.db2.gz KPVGPMQAKSWPEA-UHFFFAOYSA-N -1 3 449.939 3.740 3 0 IHAFHM CC(C)(C)OC(=O)NCCCCCNC(=O)c1[n-]cnc1C(=O)Nc1ccc(Cl)cc1 ZINC000036387747 563094646 /nfs/dbraw/zinc/09/46/46/563094646.db2.gz KPVGPMQAKSWPEA-UHFFFAOYSA-N -1 3 449.939 3.740 3 0 IHAFHM O=C1S/C(=C\c2ccc(Oc3ccccc3)cc2)C(=O)N1CC([O-])(O)C(F)(F)F ZINC000049807985 563140249 /nfs/dbraw/zinc/14/02/49/563140249.db2.gz BNSRUJZMCZNECP-GDNBJRDFSA-N -1 3 425.384 3.758 1 0 IHAFHM CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Oc1cccc2oc(=O)[n-]c21 ZINC000095603485 563193489 /nfs/dbraw/zinc/19/34/89/563193489.db2.gz OJZVEMOQUNYCHV-INIZCTEOSA-N -1 3 437.452 3.644 1 0 IHAFHM CCCCc1nn(CC2CC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001555162 562922999 /nfs/dbraw/zinc/92/29/99/562922999.db2.gz ZPQUNKVDDNKQMS-UHFFFAOYSA-N -1 3 429.528 3.693 1 0 IHAFHM CCCCc1nn(CC2CC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001555162 562923000 /nfs/dbraw/zinc/92/30/00/562923000.db2.gz ZPQUNKVDDNKQMS-UHFFFAOYSA-N -1 3 429.528 3.693 1 0 IHAFHM CCCCc1nc2cn[nH]c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000011687720 562979174 /nfs/dbraw/zinc/97/91/74/562979174.db2.gz FALHGDTUSYRWNR-UHFFFAOYSA-N -1 3 426.484 3.770 1 0 IHAFHM CCCCc1nc2cn[nH]c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000011687720 562979176 /nfs/dbraw/zinc/97/91/76/562979176.db2.gz FALHGDTUSYRWNR-UHFFFAOYSA-N -1 3 426.484 3.770 1 0 IHAFHM COc1ccc(-c2c(C)c(C(=O)c3c[n-]n(C(C)(C)C)c3=O)ccc2S(C)(=O)=O)cc1 ZINC000016051522 563020776 /nfs/dbraw/zinc/02/07/76/563020776.db2.gz AVFXBZIGDFPGBY-UHFFFAOYSA-N -1 3 442.537 3.962 1 0 in-vivo IHAFHM CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@@H](Cc2ccccc2)c2ccc(F)cc2)ccc1[O-] ZINC000026822862 563036982 /nfs/dbraw/zinc/03/69/82/563036982.db2.gz KZONKMZNBDBPBW-REWPJTCUSA-N -1 3 444.528 3.510 1 0 IHAFHM CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc(F)cc2)ccc1[O-] ZINC000026822872 563037065 /nfs/dbraw/zinc/03/70/65/563037065.db2.gz KZONKMZNBDBPBW-OFNKIYASSA-N -1 3 444.528 3.510 1 0 IHAFHM COC(=O)c1[n-]c2ccc(Br)cc2c1C(=O)c1cc(O)c(OC)c(OC)c1 ZINC000045260262 563127661 /nfs/dbraw/zinc/12/76/61/563127661.db2.gz MBFDIRCZQIGIDV-UHFFFAOYSA-N -1 3 434.242 3.671 1 0 IHAFHM c1ccc(CCCCOc2ccc(-c3nnn(CCCCCc4nnn[n-]4)n3)cc2)cc1 ZINC000013452696 562987530 /nfs/dbraw/zinc/98/75/30/562987530.db2.gz ZWMVBOSFNMXDNH-UHFFFAOYSA-N -1 3 432.532 3.668 1 0 IHAFHM c1ccc(CCCCOc2ccc(-c3nnn(CCCCCc4nn[n-]n4)n3)cc2)cc1 ZINC000013452696 562987531 /nfs/dbraw/zinc/98/75/31/562987531.db2.gz ZWMVBOSFNMXDNH-UHFFFAOYSA-N -1 3 432.532 3.668 1 0 IHAFHM COC(=O)[C@@H]1CSCc2c([O-])cc(OC)c(C)c2C(=O)OCCCCCC(=S)N1 ZINC000013559806 562994062 /nfs/dbraw/zinc/99/40/62/562994062.db2.gz DMXQRUBFCVRYDK-AWEZNQCLSA-N -1 3 441.571 3.543 1 0 IHAFHM N=C(N)Nc1ccc(C(=O)Nc2ccc(S[C@@H](CC(=O)[O-])c3cccnc3)cc2)cc1 ZINC000013589332 562996308 /nfs/dbraw/zinc/99/63/08/562996308.db2.gz QLQWRRASCYZFRO-IBGZPJMESA-N -1 3 435.509 3.947 1 0 IHAFHM CCn1c2nc(NC3CCCCC3)n(Cc3ccc([O-])c(Cl)c3)c2c(=O)n(CC)c1=O ZINC000013860287 563012470 /nfs/dbraw/zinc/01/24/70/563012470.db2.gz GNZRIKLDJQUCNW-UHFFFAOYSA-N -1 3 445.951 3.551 1 0 IHAFHM CCOC(=O)[C@@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccccc1C ZINC000026663910 563035071 /nfs/dbraw/zinc/03/50/71/563035071.db2.gz ZBFUVTJIIUOCNT-QGZVFWFLSA-N -1 3 429.325 3.807 1 0 IHAFHM COc1ccc(C(=O)Nc2n[n-]c(-c3cccnc3Oc3cc(OC)cc(OC)c3)n2)cc1 ZINC000028529986 563057471 /nfs/dbraw/zinc/05/74/71/563057471.db2.gz UMMIECXHXYGFHE-UHFFFAOYSA-N -1 3 447.451 3.937 1 0 IHAFHM O=C([O-])C[C@H](NC(=O)c1cccc(C(=O)Nc2ccc3c(c2)CNCC3)c1)c1ccccc1 ZINC000036269313 563092408 /nfs/dbraw/zinc/09/24/08/563092408.db2.gz OCNALRIBAIFGLP-QHCPKHFHSA-N -1 3 443.503 3.530 1 0 in-vivo IHAFHM CO[C@]1([O-])C(=O)c2ccccc2O[C@@]1(OC)c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000040423132 563102565 /nfs/dbraw/zinc/10/25/65/563102565.db2.gz BMUGGYARYJXEJP-FTJBHMTQSA-N -1 3 442.471 3.949 1 0 IHAFHM CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)[C@H](CC)N([O-])C=O)C(=O)Nc1ccccn1 ZINC000045167694 563122500 /nfs/dbraw/zinc/12/25/00/563122500.db2.gz IOLKCWGTXQIVSV-UFGBVDADSA-N -1 3 446.592 3.764 1 0 IHAFHM CCCn1cc2nc([N-]C(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc3c2n1 ZINC000082158087 563173866 /nfs/dbraw/zinc/17/38/66/563173866.db2.gz QSRHFDVVIAWOBB-UHFFFAOYSA-N -1 3 432.444 3.797 1 0 IHAFHM CC(C)c1ccccc1OCCN1CC[C@H]([N-]S(=O)(=O)c2ccc(Cl)s2)C1 ZINC000095580620 563187396 /nfs/dbraw/zinc/18/73/96/563187396.db2.gz WIMXOLDVKJDYQI-HNNXBMFYSA-N -1 3 429.007 3.957 1 0 IHAFHM O=C(NC(=O)c1ccc(F)cc1Cl)Nc1ccc(-c2nnn[n-]2)cc1OC(F)(F)F ZINC000003937848 562939517 /nfs/dbraw/zinc/93/95/17/562939517.db2.gz GXGPXHLFRSSJDZ-UHFFFAOYSA-N -1 3 444.732 3.520 1 0 IHAFHM O=C(NC(=O)c1ccc(F)cc1Cl)Nc1ccc(-c2nn[n-]n2)cc1OC(F)(F)F ZINC000003937848 562939518 /nfs/dbraw/zinc/93/95/18/562939518.db2.gz GXGPXHLFRSSJDZ-UHFFFAOYSA-N -1 3 444.732 3.520 1 0 IHAFHM C[C@@H](NC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000005082616 562943855 /nfs/dbraw/zinc/94/38/55/562943855.db2.gz FZQYVSVNAAICAM-GCJKJVERSA-N -1 3 434.561 3.628 1 0 IHAFHM CCCN(C)C(=O)CN1C[C@H](c2ccc3cc[nH]c3c2)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000013760908 563005031 /nfs/dbraw/zinc/00/50/31/563005031.db2.gz NRUJAWOQJOGRKM-SDUSCBPUSA-N -1 3 449.551 3.886 1 0 IHAFHM CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncnc2ncn(C)c21 ZINC000029466667 563080399 /nfs/dbraw/zinc/08/03/99/563080399.db2.gz ZHLXWRXMWNIIQY-UHFFFAOYSA-N -1 3 425.500 3.627 1 0 IHAFHM CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncnc2ncn(C)c21 ZINC000029466667 563080401 /nfs/dbraw/zinc/08/04/01/563080401.db2.gz ZHLXWRXMWNIIQY-UHFFFAOYSA-N -1 3 425.500 3.627 1 0 IHAFHM O=c1c2c(ccnc2C(F)(F)F)nc(-c2ncccc2[O-])n1CCc1ccccc1F ZINC000043067652 563117948 /nfs/dbraw/zinc/11/79/48/563117948.db2.gz MHMQOZIMBAXTTC-UHFFFAOYSA-N -1 3 430.361 3.960 1 0 IHAFHM CNc1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[n-]c3c2=O)cc1 ZINC000073157260 563169119 /nfs/dbraw/zinc/16/91/19/563169119.db2.gz XAIXRJONTNTVTN-UHFFFAOYSA-N -1 3 436.418 3.723 1 0 IHAFHM CCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CC(C(=O)[O-])C3)cc2)s1 ZINC000095564364 563183184 /nfs/dbraw/zinc/18/31/84/563183184.db2.gz XWZYMSMLWMVTQS-UHFFFAOYSA-N -1 3 440.500 3.527 1 0 IHAFHM CO[C@@]1([O-])C(=O)c2ccccc2O[C@]1(OC)c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000095616079 563194233 /nfs/dbraw/zinc/19/42/33/563194233.db2.gz BMUGGYARYJXEJP-IZZNHLLZSA-N -1 3 442.471 3.949 1 0 IHAFHM c1ccc(CCCCCOc2ccc(-c3nnn(CCCCc4nnn[n-]4)n3)cc2)cc1 ZINC000013452661 562987562 /nfs/dbraw/zinc/98/75/62/562987562.db2.gz FHPYMXDMDOSLDM-UHFFFAOYSA-N -1 3 432.532 3.668 1 0 IHAFHM c1ccc(CCCCCOc2ccc(-c3nnn(CCCCc4nn[n-]n4)n3)cc2)cc1 ZINC000013452661 562987563 /nfs/dbraw/zinc/98/75/63/562987563.db2.gz FHPYMXDMDOSLDM-UHFFFAOYSA-N -1 3 432.532 3.668 1 0 IHAFHM Cn1cc2c(n1)nc([N-]C(=O)Nc1ccc(C(F)(F)F)cc1)n1nc(-c3ccco3)nc21 ZINC000013472328 562987901 /nfs/dbraw/zinc/98/79/01/562987901.db2.gz MHDGNCOMJIVSOQ-UHFFFAOYSA-N -1 3 442.361 3.934 1 0 IHAFHM N=C(N)Nc1ccc(C(=O)Nc2ccccc2S[C@@H](CC(=O)[O-])c2cccnc2)cc1 ZINC000013589278 562996274 /nfs/dbraw/zinc/99/62/74/562996274.db2.gz DLXDMNRFEJJVJB-IBGZPJMESA-N -1 3 435.509 3.947 1 0 IHAFHM Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(Cc3sc(N)nc3[O-])cc1)O2 ZINC000027426224 563042176 /nfs/dbraw/zinc/04/21/76/563042176.db2.gz CAEMWTIZSYCXJB-YADARESESA-N -1 3 440.565 3.979 1 0 IHAFHM Cc1cccc(Nc2nc(NCCc3ccc([O-])c(Br)c3)ncc2C(N)=O)c1 ZINC000028641559 563060355 /nfs/dbraw/zinc/06/03/55/563060355.db2.gz BEYSJWHOIRFZRJ-UHFFFAOYSA-N -1 3 442.317 3.750 1 0 IHAFHM COc1c(OCCCCN2CCN(C)CC2)cc2oc(-c3ccccc3)cc([O-])c-2c1=O ZINC000073220631 563170528 /nfs/dbraw/zinc/17/05/28/563170528.db2.gz BBOKNPXNARZPSY-UHFFFAOYSA-N -1 3 438.524 3.581 1 0 in-vivo IHAFHM Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(CC(C)C)nc(=O)[n-]2)n1 ZINC000013659365 562999475 /nfs/dbraw/zinc/99/94/75/562999475.db2.gz QXHVBAAMXAXLBM-DEOSSOPVSA-N -1 3 441.535 3.941 3 0 IHAFHM COc1ccc(NC(=O)[N-]c2nc3ccccc3n3c(=O)n(-c4ccccc4)nc23)cc1 ZINC000013672098 563000040 /nfs/dbraw/zinc/00/00/40/563000040.db2.gz VDQCSFLDMCNJPQ-UHFFFAOYSA-N -1 3 426.436 3.686 1 0 IHAFHM CCOC(=O)[C@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccc(F)cc1 ZINC000026663068 563035118 /nfs/dbraw/zinc/03/51/18/563035118.db2.gz VZRAFVNEUSVJQC-INIZCTEOSA-N -1 3 433.288 3.638 1 0 IHAFHM CC(C)Cn1c(=O)c2cccnc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000029051643 563073069 /nfs/dbraw/zinc/07/30/69/563073069.db2.gz JKWVJTQZCHOGJJ-UHFFFAOYSA-N -1 3 425.496 3.749 1 0 IHAFHM CC(C)Cn1c(=O)c2cccnc2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000029051643 563073071 /nfs/dbraw/zinc/07/30/71/563073071.db2.gz JKWVJTQZCHOGJJ-UHFFFAOYSA-N -1 3 425.496 3.749 1 0 IHAFHM CCOC(=O)[C@@]12CC[C@@H](Cc3ccccc3C1)[C@@H]2[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000029129033 563075272 /nfs/dbraw/zinc/07/52/72/563075272.db2.gz PTECGOCJXJPCQL-DCPHZVHLSA-N -1 3 439.986 3.807 1 0 IHAFHM CC(C)Cc1cc(-c2ccc(OCCNC[C@H](O)c3ccc(N)nc3)cc2)ccc1C(=O)[O-] ZINC000040393597 563100202 /nfs/dbraw/zinc/10/02/02/563100202.db2.gz YEONTYSAYHGMBM-DEOSSOPVSA-N -1 3 449.551 3.930 1 0 IHAFHM CN1CCN(c2ccc(NC=C3C(=O)[N-]C(=O)c4ccc(-c5ccsc5)cc43)cc2)CC1 ZINC000043169688 563119174 /nfs/dbraw/zinc/11/91/74/563119174.db2.gz UYHHHLSKVMKTKC-HAHDFKILSA-N -1 3 444.560 3.890 1 0 IHAFHM O=C([O-])C[C@H](NC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2)c1cccc2ccccc21 ZINC000058538349 563144151 /nfs/dbraw/zinc/14/41/51/563144151.db2.gz DDZWFSAIDPIZCE-QHCPKHFHSA-N -1 3 445.519 3.536 1 0 IHAFHM N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2[n-]1 ZINC000064548992 563155496 /nfs/dbraw/zinc/15/54/96/563155496.db2.gz ISTZLLUQEQDPQL-URXFXBBRSA-N -1 3 438.531 3.974 1 0 IHAFHM CS(=O)(=O)c1ccc([C@@H](CCNC(=O)c2ccc([O-])cc2)c2ccc(F)cc2)cc1 ZINC000084635933 563174762 /nfs/dbraw/zinc/17/47/62/563174762.db2.gz JJTODBVNBRXJDQ-QFIPXVFZSA-N -1 3 427.497 3.887 1 0 IHAFHM C[C@H](NC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000005082614 562943860 /nfs/dbraw/zinc/94/38/60/562943860.db2.gz FZQYVSVNAAICAM-AVRDEDQJSA-N -1 3 434.561 3.628 1 0 IHAFHM N=C(N)Nc1cccc(C(=O)Nc2ccc(S[C@H](CC(=O)[O-])c3cccnc3)cc2)c1 ZINC000013589331 562996313 /nfs/dbraw/zinc/99/63/13/562996313.db2.gz DKIPXVAZUQYHHQ-LJQANCHMSA-N -1 3 435.509 3.947 1 0 IHAFHM Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)C(=O)[C@@H](C)C2 ZINC000013734599 563002165 /nfs/dbraw/zinc/00/21/65/563002165.db2.gz QIHRCLRHOQGSMR-AWEZNQCLSA-N -1 3 425.496 3.666 1 0 IHAFHM Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)C(=O)[C@@H](C)C2 ZINC000013734599 563002166 /nfs/dbraw/zinc/00/21/66/563002166.db2.gz QIHRCLRHOQGSMR-AWEZNQCLSA-N -1 3 425.496 3.666 1 0 IHAFHM Cc1c(F)ccc(-n2cc(C(=O)[O-])c(=O)c3cc(F)c(N4C[C@@H](C)N[C@H](C)C4)cc32)c1F ZINC000026746499 563036431 /nfs/dbraw/zinc/03/64/31/563036431.db2.gz NALBDVQYPKFURP-VXGBXAGGSA-N -1 3 445.441 3.601 1 0 IHAFHM Cn1cnc(NCc2ccncc2)c1-c1nnc([N-]c2ccc(Br)cc2)o1 ZINC000028571501 563059274 /nfs/dbraw/zinc/05/92/74/563059274.db2.gz AJZGSQPKBOEMBE-UHFFFAOYSA-N -1 3 426.278 3.983 1 0 IHAFHM CN(C)C[C@@H](COc1ccccc1CCc1cccc(Cl)c1)OC(=O)CCC(=O)[O-] ZINC000029486787 563081359 /nfs/dbraw/zinc/08/13/59/563081359.db2.gz LMCRNNXUEWLIIY-FQEVSTJZSA-N -1 3 433.932 3.842 1 0 IHAFHM CN(C)C[C@H](COc1ccccc1CCc1cccc(Cl)c1)OC(=O)CCC(=O)[O-] ZINC000029486790 563081400 /nfs/dbraw/zinc/08/14/00/563081400.db2.gz LMCRNNXUEWLIIY-HXUWFJFHSA-N -1 3 433.932 3.842 1 0 IHAFHM Cc1cn2c(-c3cn[nH]c3)cnc2c([N-]c2cc([C@@H](C)N3C[C@@H](C)O[C@@H](C)C3)ns2)n1 ZINC000064513912 563154243 /nfs/dbraw/zinc/15/42/43/563154243.db2.gz QBWKPGNFQQJGFY-QLFBSQMISA-N -1 3 438.561 3.798 1 0 in-vitro IHAFHM COc1ncccc1-c1ccc([C@@H](C)[N-]S(=O)(=O)c2cn(C)nc2C(F)(F)F)cc1 ZINC000066252242 563160060 /nfs/dbraw/zinc/16/00/60/563160060.db2.gz SNCZYXZHAAXLAZ-GFCCVEGCSA-N -1 3 440.447 3.549 1 0 IHAFHM CCCn1cc2c(n1)nc([N-]C(=O)Nc1ccc3c(c1)COC3)n1nc(-c3ccco3)nc21 ZINC000066258391 563160284 /nfs/dbraw/zinc/16/02/84/563160284.db2.gz HSMGMFJSVWNDRI-UHFFFAOYSA-N -1 3 444.455 3.818 1 0 IHAFHM CC(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(=O)[n-]c3c2=O)cc1 ZINC000073161518 563169519 /nfs/dbraw/zinc/16/95/19/563169519.db2.gz IHWICBGBVYNESR-UHFFFAOYSA-N -1 3 449.413 3.884 1 0 IHAFHM CCCc1ccc(S(=O)(=O)[N-]c2ccc(CN3CCN(CC4CC4)CC3)cc2)cc1 ZINC000084672021 563175469 /nfs/dbraw/zinc/17/54/69/563175469.db2.gz DXBXXUJCXAWKMV-UHFFFAOYSA-N -1 3 427.614 3.968 1 0 IHAFHM COc1cc(N2CCC(O)CC2)ccc1-c1nc2c(C)[n-]n(C3CCCCC3)c(=O)c-2n1 ZINC000095554910 563181254 /nfs/dbraw/zinc/18/12/54/563181254.db2.gz OGYCVHJRTUCKIS-UHFFFAOYSA-N -1 3 437.544 3.570 1 0 IHAFHM COc1cc(N2CCC(O)CC2)ccc1-c1nc2c(C)nn(C3CCCCC3)c([O-])c-2n1 ZINC000095554910 563181256 /nfs/dbraw/zinc/18/12/56/563181256.db2.gz OGYCVHJRTUCKIS-UHFFFAOYSA-N -1 3 437.544 3.570 1 0 IHAFHM COc1cc(N2CCC(O)CC2)ccc1-c1nc2c([n-]1)c(=O)n(C1CCCCC1)nc2C ZINC000095554910 563181258 /nfs/dbraw/zinc/18/12/58/563181258.db2.gz OGYCVHJRTUCKIS-UHFFFAOYSA-N -1 3 437.544 3.570 1 0 IHAFHM COc1cc(N2CCC(O)CC2)ccc1-c1nc2c([n-]1)c(C)nn(C1CCCCC1)c2=O ZINC000095554910 563181260 /nfs/dbraw/zinc/18/12/60/563181260.db2.gz OGYCVHJRTUCKIS-UHFFFAOYSA-N -1 3 437.544 3.570 1 0 IHAFHM