smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])sc(C)c1-c1cc(C)ccc1C ZINC000035897941 521768549 /nfs/dbraw/zinc/76/85/49/521768549.db2.gz DPBLHHWDOSBSEZ-PDWMJMLSSA-N -1 0 439.533 4.588 40 0 IJABRM CCCc1nc(SC(=Cc2ccc(Sc3nc4ccccc4[nH]3)o2)C(=O)[O-])n[nH]1 ZINC000408630546 556001443 /nfs/dbraw/zinc/00/14/43/556001443.db2.gz BKSHAUFEINNEIS-UVTDQMKNSA-N -1 0 427.511 4.596 40 0 IJABRM COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])ccc1OCc1ccccc1Cl ZINC000408631304 556002824 /nfs/dbraw/zinc/00/28/24/556002824.db2.gz HGMWGRASCIIBRC-ZDLGFXPLSA-N -1 0 432.885 4.837 40 0 IJABRM Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)c1C ZINC000408678622 556076212 /nfs/dbraw/zinc/07/62/12/556076212.db2.gz UASNMAIAYMKWIX-UHFFFAOYSA-N -1 0 442.512 4.569 40 0 IJABRM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1 ZINC000006315213 556084802 /nfs/dbraw/zinc/08/48/02/556084802.db2.gz SIRIAMURNQGXCR-UHFFFAOYSA-N -1 0 427.566 4.972 40 0 IJABRM CCc1[n-]n2c(nc(CSc3ccc(C)cc3)cc2=O)c1-c1ccc(OC)c(OC)c1 ZINC000009936230 556318512 /nfs/dbraw/zinc/31/85/12/556318512.db2.gz IUKQBVXCZNKUMH-UHFFFAOYSA-N -1 0 435.549 4.870 40 0 IJABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(OC(C)C)cc2)cc1 ZINC000015437560 556527907 /nfs/dbraw/zinc/52/79/07/556527907.db2.gz QOZSCGJIJCEAHK-UHFFFAOYSA-N -1 0 440.521 4.536 40 0 IJABRM O=C1OC(/C=C\c2ccccc2)=N/C1=C/c1cc(Br)cc(Br)c1[O-] ZINC000017023235 556653340 /nfs/dbraw/zinc/65/33/40/556653340.db2.gz VKNPFBADBFVTEX-KWMXLAOOSA-N -1 0 449.098 4.927 40 0 IJABRM COc1cc(C(=O)[O-])cc(I)c1OCc1cccc2ccccc21 ZINC000226325078 556684224 /nfs/dbraw/zinc/68/42/24/556684224.db2.gz VXMMMSJQPWZHGM-UHFFFAOYSA-N -1 0 434.229 4.730 40 0 IJABRM COc1ccc(C)cc1NC1NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)S1 ZINC000408799831 556857760 /nfs/dbraw/zinc/85/77/60/556857760.db2.gz LSCKLXYDXLVDDH-UHFFFAOYSA-N -1 0 435.481 4.725 40 0 IJABRM CCc1ccc(-c2ccc(CCC(=O)[O-])n2NC(=O)c2ccc(Br)cc2)cc1 ZINC000408972701 556907480 /nfs/dbraw/zinc/90/74/80/556907480.db2.gz QUIBGHGWMYLYDC-UHFFFAOYSA-N -1 0 441.325 4.881 40 0 IJABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)c(F)c1 ZINC000008810402 557172409 /nfs/dbraw/zinc/17/24/09/557172409.db2.gz AICMGRPKWZOVDH-UHFFFAOYSA-N -1 0 434.876 4.541 40 0 IJABRM COc1ccccc1-c1cc(-c2cc(CC(=O)[O-])ccc2OC)nn1Cc1ccccc1 ZINC000585263469 557203708 /nfs/dbraw/zinc/20/37/08/557203708.db2.gz RROHXVSAXZTLQC-UHFFFAOYSA-N -1 0 428.488 4.910 40 0 IJABRM O=C(NCCCc1ccccc1Cl)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000218800571 557216945 /nfs/dbraw/zinc/21/69/45/557216945.db2.gz MPDAXUDHJULHDM-UHFFFAOYSA-N -1 0 434.970 4.565 40 0 IJABRM COc1ccc(C(=O)[O-])cc1-c1cc(-c2cccc(OC)c2OC)n(Cc2ccccc2)n1 ZINC000103298803 557314747 /nfs/dbraw/zinc/31/47/47/557314747.db2.gz FRAGRUPDGMWHPN-UHFFFAOYSA-N -1 0 444.487 4.989 40 0 IJABRM CC(=O)O[C@H]1[C@@H](CC(=O)[O-])C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118929787 557406849 /nfs/dbraw/zinc/40/68/49/557406849.db2.gz ZCECNGOCGUYLHX-JXAMUPNVSA-N -1 0 434.573 4.593 40 0 IJABRM O=C([O-])c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)cc1 ZINC000223362853 557462790 /nfs/dbraw/zinc/46/27/90/557462790.db2.gz ALUUEBHYHOUTOU-FCHUYYIVSA-N -1 0 445.500 4.806 40 0 IJABRM O=C([O-])c1cc(Br)ccc1NC(=S)NC(=O)c1cc(Cl)ccc1Cl ZINC000016384805 557472827 /nfs/dbraw/zinc/47/28/27/557472827.db2.gz UIVKHMVCKSOJBX-UHFFFAOYSA-N -1 0 448.125 4.581 40 0 IJABRM O=C([O-])c1cc(Cl)cc(Cl)c1NC(=S)NC(=O)c1ccc(Br)cc1 ZINC000016400856 557473596 /nfs/dbraw/zinc/47/35/96/557473596.db2.gz PINCAGDOJUWXTG-UHFFFAOYSA-N -1 0 448.125 4.581 40 0 IJABRM CC[C@H](C)Oc1cccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)[O-])c1 ZINC000016610429 557474928 /nfs/dbraw/zinc/47/49/28/557474928.db2.gz WEGSCFMARIQEEZ-JTQLQIEISA-N -1 0 441.336 4.996 40 0 IJABRM O=C([O-])c1cc(NC(=S)NC(=O)c2cccc(Br)c2)c(Cl)cc1Cl ZINC000020151799 557508790 /nfs/dbraw/zinc/50/87/90/557508790.db2.gz ZVSLTIMJVIYPJO-UHFFFAOYSA-N -1 0 448.125 4.581 40 0 IJABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NC[C@H](C)c2ccccc2)ccc1Cl ZINC000223956819 557534296 /nfs/dbraw/zinc/53/42/96/557534296.db2.gz KNHRBRMUKWIBCQ-KRWDZBQOSA-N -1 0 442.968 4.983 40 0 IJABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1 ZINC000224533714 557617495 /nfs/dbraw/zinc/61/74/95/557617495.db2.gz SKRIICMIKKAQFX-OVCLIPMQSA-N -1 0 442.924 4.801 40 0 IJABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)CCc2ccccc2Cl)cc1 ZINC000224566471 557624442 /nfs/dbraw/zinc/62/44/42/557624442.db2.gz HOBVSGKWYNPYDG-UHFFFAOYSA-N -1 0 444.940 4.721 40 0 IJABRM O=C([O-])c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)c1 ZINC000225027178 557679384 /nfs/dbraw/zinc/67/93/84/557679384.db2.gz KHHPUPUODZVNMV-FGZHOGPDSA-N -1 0 433.533 4.955 40 0 IJABRM COc1cccc([C@H](CC(=O)[O-])NC(=S)Nc2cccc(-c3csc(C)n3)c2)c1 ZINC000225218988 557701571 /nfs/dbraw/zinc/70/15/71/557701571.db2.gz MKZCLCQVKGCWRQ-SFHVURJKSA-N -1 0 427.551 4.630 40 0 IJABRM COc1cc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCCCCC2)cc1C(C)C ZINC000225629208 557754203 /nfs/dbraw/zinc/75/42/03/557754203.db2.gz HIMHNJGHVLRPHP-UHFFFAOYSA-N -1 0 444.597 4.944 40 0 IJABRM CCCCOc1ccc(CC(=O)[O-])cc1-c1cc(-c2ccc(F)cc2)n(C[C@@H](O)CC)n1 ZINC000257220790 568674605 /nfs/dbraw/zinc/67/46/05/568674605.db2.gz DMEBNMMJJOFHNV-FQEVSTJZSA-N -1 0 440.515 4.933 40 0 IJABRM COc1cccc(CN(C(=O)COc2cc(OC)ccc2C(=O)[O-])[C@H](C)c2ccccc2)c1 ZINC000257236504 568682233 /nfs/dbraw/zinc/68/22/33/568682233.db2.gz HCMMWGVNDACQMX-GOSISDBHSA-N -1 0 449.503 4.571 40 0 IJABRM COc1ccc(-c2cc(C(=O)N(CC(=O)[O-])Cc3ccccc3)c3ccccc3n2)cc1 ZINC000257265160 568695622 /nfs/dbraw/zinc/69/56/22/568695622.db2.gz LXNUJXUBIHQBQY-UHFFFAOYSA-N -1 0 426.472 4.637 40 0 IJABRM Cc1cccc(OCCNc2ncc(C(=O)[O-])c(COc3ccc(F)c(Cl)c3)n2)c1C ZINC000257330987 568724974 /nfs/dbraw/zinc/72/49/74/568724974.db2.gz XQXCOTBGVYDHKK-UHFFFAOYSA-N -1 0 445.878 4.654 40 0 IJABRM COc1ccc(C[C@H](CC(=O)[O-])NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 ZINC000299738080 569210066 /nfs/dbraw/zinc/21/00/66/569210066.db2.gz CJDCTKLQKDWTLG-GOSISDBHSA-N -1 0 431.488 4.620 40 0 IJABRM CC(C)(C)c1ccc(COc2ccc(Br)cc2/C=C/C(=O)NCC(=O)[O-])cc1 ZINC000062715274 569288534 /nfs/dbraw/zinc/28/85/34/569288534.db2.gz SGJTVWWDQUARSB-IZZDOVSWSA-N -1 0 446.341 4.540 40 0 IJABRM C[C@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])c2C(=O)NC2CCCCC2)C1 ZINC000019641793 569325071 /nfs/dbraw/zinc/32/50/71/569325071.db2.gz RRMPMONTFVXXLA-XIRDDKMYSA-N -1 0 444.597 4.541 40 0 IJABRM CC[C@H]1CCc2c(sc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])c2C(=O)NC2CCCC2)C1 ZINC000019645168 569325118 /nfs/dbraw/zinc/32/51/18/569325118.db2.gz WBVJKQKVGKIRCQ-XIRDDKMYSA-N -1 0 446.613 4.765 40 0 IJABRM C[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])c2C(=O)NC2CCCCC2)C1 ZINC000019645091 569325174 /nfs/dbraw/zinc/32/51/74/569325174.db2.gz NNGYGBWIDHQRIL-UAGQMJEPSA-N -1 0 446.613 4.765 40 0 IJABRM COc1ccc(NC(=O)c2ccco2)cc1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000008835896 569477923 /nfs/dbraw/zinc/47/79/23/569477923.db2.gz YYAAPYQOUYSUGA-UHFFFAOYSA-N -1 0 441.292 4.648 40 0 IJABRM CC(C)[C@@H](CO)Nc1nc(Nc2cc(Cl)c([O-])c(Cl)c2)cc(-c2ccccc2)n1 ZINC000329024293 569583220 /nfs/dbraw/zinc/58/32/20/569583220.db2.gz OYUHCICGJABMJR-GOSISDBHSA-N -1 0 433.339 5.328 40 0 IJABRM COc1ccc(-c2nc(Nc3ccc(Cl)cc3Cl)sc2CC(=O)[O-])cc1OC ZINC000408898402 569584430 /nfs/dbraw/zinc/58/44/30/569584430.db2.gz KYZDMZMYIHKTIN-UHFFFAOYSA-N -1 0 439.320 5.505 40 0 IJABRM CC(C)c1ccc(OCC(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)[O-])cc2)cc1 ZINC000020550352 519838098 /nfs/dbraw/zinc/83/80/98/519838098.db2.gz SAKJWZWNFMGREY-UHFFFAOYSA-N -1 0 432.476 4.778 40 0 IJABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)NCc3ccc(F)cc3)ccc2Cl)c1 ZINC000020457525 524160303 /nfs/dbraw/zinc/16/03/03/524160303.db2.gz MABDAHRXAHXMRK-UHFFFAOYSA-N -1 0 446.931 4.827 40 0 IJABRM O=C([O-])c1cccc(-c2ccccc2-c2nnc(NC(=O)COc3ccc(F)cc3)s2)c1 ZINC000027914207 526387101 /nfs/dbraw/zinc/38/71/01/526387101.db2.gz TWBOUTZFVDDISM-UHFFFAOYSA-N -1 0 449.463 4.727 40 0 IJABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)ccc1Cl ZINC000408547243 555802082 /nfs/dbraw/zinc/80/20/82/555802082.db2.gz XMGRFPPTVYSWKH-MRXNPFEDSA-N -1 0 428.941 4.940 40 0 IJABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2Cl)c1 ZINC000408548762 555849747 /nfs/dbraw/zinc/84/97/47/555849747.db2.gz USWYTSPJDFWWEE-UHFFFAOYSA-N -1 0 436.867 4.980 40 0 IJABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(F)(F)F)cc1C(=O)NC1CCCCC1 ZINC000408555099 555886072 /nfs/dbraw/zinc/88/60/72/555886072.db2.gz DKYWECLJQZXWTA-UHFFFAOYSA-N -1 0 440.487 4.877 40 0 IJABRM C[C@H](CCC(=O)[O-])[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C ZINC000003953801 555951552 /nfs/dbraw/zinc/95/15/52/555951552.db2.gz DFWCSGAJNBBVMR-JYHUSGTRSA-N -1 0 446.628 4.891 40 0 in-vitro IJABRM O=C(c1ccccc1[N-]S(=O)(=O)c1cc(Cl)ccc1Cl)N1CCCCCC1 ZINC000408607662 555968169 /nfs/dbraw/zinc/96/81/69/555968169.db2.gz NEAQHKQOKOHUHA-UHFFFAOYSA-N -1 0 427.353 4.810 40 0 IJABRM CCCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(F)(F)F)ccc1C ZINC000408622075 555990874 /nfs/dbraw/zinc/99/08/74/555990874.db2.gz MJEVCLOELHZKGM-UHFFFAOYSA-N -1 0 434.867 4.608 40 0 IJABRM CCc1nc(SC(=Cc2ccc(-c3ccc(C)cc3Br)o2)C(=O)[O-])n[nH]1 ZINC000408631820 556003223 /nfs/dbraw/zinc/00/32/23/556003223.db2.gz LXOKCRBGPBPVAZ-DHDCSXOGSA-N -1 0 434.315 4.916 40 0 IJABRM Cc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)cc1 ZINC000030752804 556503511 /nfs/dbraw/zinc/50/35/11/556503511.db2.gz CSXHLOPOLUKPID-MRXNPFEDSA-N -1 0 428.941 4.940 40 0 IJABRM CCOc1ccc2nc([N-]S(=O)(=O)c3ccc(Br)c(C)c3)sc2c1 ZINC000072414473 556609768 /nfs/dbraw/zinc/60/97/68/556609768.db2.gz DMWIADKAZVDWJA-UHFFFAOYSA-N -1 0 427.345 4.567 40 0 IJABRM CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1 ZINC000044845701 556669435 /nfs/dbraw/zinc/66/94/35/556669435.db2.gz RNRAIUIQYHMNSD-CXUHLZMHSA-N -1 0 435.549 4.832 40 0 IJABRM CCOc1ccc([N-]S(=O)(=O)c2cc(Cl)c(Cl)cc2Br)cc1 ZINC000054363522 556730683 /nfs/dbraw/zinc/73/06/83/556730683.db2.gz OMPSGZYPKHJXAW-UHFFFAOYSA-N -1 0 425.131 4.955 40 0 IJABRM CCc1nnc([N-]c2cncc([C@@H]3CCCN3Cc3ccc4c(c3)CC(C)(C)O4)n2)s1 ZINC000072376405 556954755 /nfs/dbraw/zinc/95/47/55/556954755.db2.gz CRCFWWWHQKKUEC-SFHVURJKSA-N -1 0 436.585 4.685 40 0 IJABRM O=C(NCc1ccccc1Cl)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000409411356 557104121 /nfs/dbraw/zinc/10/41/21/557104121.db2.gz GXFNQBGPBBMGDM-UHFFFAOYSA-N -1 0 435.332 4.724 40 0 IJABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)N2CCc3ccccc3C2)ccc1Cl ZINC000409408487 557107779 /nfs/dbraw/zinc/10/77/79/557107779.db2.gz CZXOAFYUPWJNNL-UHFFFAOYSA-N -1 0 440.952 4.648 40 0 IJABRM COc1ccc(-c2cc(-c3cccc(F)c3)n(Cc3ccccc3)n2)c(OCC(=O)[O-])c1 ZINC000585264487 557204415 /nfs/dbraw/zinc/20/44/15/557204415.db2.gz DPZPWJVMTSWAON-UHFFFAOYSA-N -1 0 432.451 4.877 40 0 IJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCc4ccccc43)ccc2Cl)cc1 ZINC000010112426 557204638 /nfs/dbraw/zinc/20/46/38/557204638.db2.gz WHYROWXCFAFROL-UHFFFAOYSA-N -1 0 426.925 4.652 40 0 IJABRM CCCc1ccc(OCCCc2nc(N3CCc4ccccc4C3)ncc2C(=O)[O-])cc1 ZINC000585265303 557205849 /nfs/dbraw/zinc/20/58/49/557205849.db2.gz IQPKWFAUUHPVNY-UHFFFAOYSA-N -1 0 431.536 4.702 40 0 IJABRM CC(C)CCN(CC(=O)[O-])C(=O)c1ccc2c(c1)C[C@](C)(Cc1ccc(Cl)c(F)c1)O2 ZINC000585267434 557208303 /nfs/dbraw/zinc/20/83/03/557208303.db2.gz OGIIAKOBVCACHH-DEOSSOPVSA-N -1 0 447.934 4.988 40 0 IJABRM O=C([O-])CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C1=O ZINC000409138905 557312287 /nfs/dbraw/zinc/31/22/87/557312287.db2.gz JOGGUJKKSKCPSC-OVCLIPMQSA-N -1 0 438.288 4.693 40 0 IJABRM CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1 ZINC000222806540 557388998 /nfs/dbraw/zinc/38/89/98/557388998.db2.gz IAQRJLUZBWWOCU-OALUTQOASA-N -1 0 427.913 4.686 40 0 IJABRM C[C@H](NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1)c1ccc2c(c1)CCC2 ZINC000223204597 557445671 /nfs/dbraw/zinc/44/56/71/557445671.db2.gz WKUSNDPITTZGLJ-HNNXBMFYSA-N -1 0 426.563 4.529 40 0 IJABRM CNC(=O)/C=C/c1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)cc1 ZINC000223292231 557456479 /nfs/dbraw/zinc/45/64/79/557456479.db2.gz NKGLKYOVBWEVOE-NTEUORMPSA-N -1 0 442.924 4.692 40 0 IJABRM CC(C)Oc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)[O-])cc1 ZINC000016575619 557474445 /nfs/dbraw/zinc/47/44/45/557474445.db2.gz BMYOGWHRKAUFKY-UHFFFAOYSA-N -1 0 427.309 4.606 40 0 IJABRM O=C([O-])c1ccc(Cl)c(NC(=S)NC(=O)c2ccc(COc3ccccc3)cc2)c1 ZINC000019632662 557502101 /nfs/dbraw/zinc/50/21/01/557502101.db2.gz BYTMQVJVJDBIDA-UHFFFAOYSA-N -1 0 440.908 4.744 40 0 IJABRM O=C([O-])c1cc(NC(=S)NC(=O)c2ccccc2Br)c(Cl)cc1Cl ZINC000020151747 557508754 /nfs/dbraw/zinc/50/87/54/557508754.db2.gz VSKGKYQCIQGKNF-UHFFFAOYSA-N -1 0 448.125 4.581 40 0 IJABRM O=C([O-])c1cc(NC(=S)NC(=O)c2ccc(Br)cc2)c(Cl)cc1Cl ZINC000020151944 557508794 /nfs/dbraw/zinc/50/87/94/557508794.db2.gz NUFPPQLWQRBXFN-UHFFFAOYSA-N -1 0 448.125 4.581 40 0 IJABRM CCCCOc1cccc(C(=O)NC(=S)Nc2cc(C(=O)[O-])c(Cl)cc2Cl)c1 ZINC000020152702 557509049 /nfs/dbraw/zinc/50/90/49/557509049.db2.gz IYIRWLINCIAMGA-UHFFFAOYSA-N -1 0 441.336 4.997 40 0 IJABRM CC(C)Oc1cccc(C(=O)NC(=S)Nc2cc(C(=O)[O-])c(Cl)cc2Cl)c1 ZINC000020152732 557509073 /nfs/dbraw/zinc/50/90/73/557509073.db2.gz LVIAWLOBQQBUSS-UHFFFAOYSA-N -1 0 427.309 4.606 40 0 IJABRM O=C([O-])c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)c1 ZINC000225027252 557679379 /nfs/dbraw/zinc/67/93/79/557679379.db2.gz KHHPUPUODZVNMV-FCHUYYIVSA-N -1 0 433.533 4.955 40 0 IJABRM O=C([O-])c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)c1 ZINC000225027281 557679397 /nfs/dbraw/zinc/67/93/97/557679397.db2.gz KHHPUPUODZVNMV-VXKWHMMOSA-N -1 0 433.533 4.955 40 0 IJABRM O=C([O-])CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000225057075 557683876 /nfs/dbraw/zinc/68/38/76/557683876.db2.gz ZRCWUMBVGKHRMM-UHFFFAOYSA-N -1 0 443.830 4.792 40 0 IJABRM COC(=O)c1cc2cc(NC(=S)N[C@H](CC(=O)[O-])c3ccc(Cl)cc3)ccc2s1 ZINC000225231751 557703112 /nfs/dbraw/zinc/70/31/12/557703112.db2.gz SBCWPYBSYKYFHE-OAHLLOKOSA-N -1 0 448.953 4.844 40 0 IJABRM C[C@@H]1CN2C(=N[C@H](c3ccccn3)[C@H]2c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)S1 ZINC000260756135 557853237 /nfs/dbraw/zinc/85/32/37/557853237.db2.gz DPFXSHHMGHNFRH-ZGNKEGEESA-N -1 0 445.544 4.948 40 0 IJABRM CC(C)Oc1ccccc1CN(CC(=O)[O-])C(=O)COc1ccccc1Oc1ccccc1 ZINC000257274769 568699650 /nfs/dbraw/zinc/69/96/50/568699650.db2.gz NMNZNBOEGWJMGV-UHFFFAOYSA-N -1 0 449.503 4.758 40 0 IJABRM CC(C)(C)OC(=O)N1CCC2(CC1)CO[C@@H]1c3cc(C(=O)[O-])ccc3OC(C)(C)[C@H]1C2 ZINC000257284234 568704139 /nfs/dbraw/zinc/70/41/39/568704139.db2.gz PBUZPRIUUQBWLU-PKOBYXMFSA-N -1 0 431.529 4.651 40 0 IJABRM COc1ccc(CN(Cc2ccccc2)C(=O)COc2ccc(Cl)cc2C(=O)[O-])cc1 ZINC000257285310 568704381 /nfs/dbraw/zinc/70/43/81/568704381.db2.gz PGOCQHKXIANYJQ-UHFFFAOYSA-N -1 0 439.895 4.655 40 0 IJABRM COc1ccccc1CN(C(=O)COc1c(OC)cccc1C(=O)[O-])[C@H](C)c1ccccc1 ZINC000257285305 568704494 /nfs/dbraw/zinc/70/44/94/568704494.db2.gz PGNUTZIFRRMFSR-GOSISDBHSA-N -1 0 449.503 4.571 40 0 IJABRM CC(=O)N[C@]1(C)C[C@H](c2ccc(C)cc2OCC(=O)[O-])O[C@H](c2cccc(Cl)c2)C1 ZINC000257313527 568717140 /nfs/dbraw/zinc/71/71/40/568717140.db2.gz UTACEQITIMCDGF-XJUOHMSHSA-N -1 0 431.916 4.599 40 0 IJABRM Cc1cc(C)cc(OCCNc2ncc(C(=O)[O-])c(COc3ccc4c(c3)CCCC4)n2)c1 ZINC000257342713 568729679 /nfs/dbraw/zinc/72/96/79/568729679.db2.gz ZPVLEVIAVHMOID-UHFFFAOYSA-N -1 0 447.535 4.740 40 0 IJABRM CC(C)(CC(=O)[O-])CC(=O)N1CC[C@H]2O[C@H]3c4cc(Cl)ccc4OC(C)(C)[C@@H]3C[C@H]2C1 ZINC000257344597 568730587 /nfs/dbraw/zinc/73/05/87/568730587.db2.gz ZXYMFGDYUQNUSU-XCLQVSSVSA-N -1 0 449.975 4.697 40 0 IJABRM [O-]c1c(Cl)cc(Nc2cc(-c3cccnc3)nc(NC3CCCCC3)n2)cc1Cl ZINC000329049045 568810334 /nfs/dbraw/zinc/81/03/34/568810334.db2.gz UMRYRVHFJXJKMZ-UHFFFAOYSA-N -1 0 430.339 4.883 40 0 IJABRM CNc1nc(Nc2cc(Cl)c([O-])c(Cl)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329056685 568810586 /nfs/dbraw/zinc/81/05/86/568810586.db2.gz VTGFNCAZDWRBIL-UHFFFAOYSA-N -1 0 445.228 4.684 40 0 IJABRM O=C([O-])c1ccc(Br)c(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1 ZINC000085342746 569170089 /nfs/dbraw/zinc/17/00/89/569170089.db2.gz HOZHVLBIQMDRFB-UHFFFAOYSA-N -1 0 448.125 4.581 40 0 IJABRM COc1ccc(C[C@@H](CC(=O)[O-])NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 ZINC000299738081 569210018 /nfs/dbraw/zinc/21/00/18/569210018.db2.gz CJDCTKLQKDWTLG-SFHVURJKSA-N -1 0 431.488 4.620 40 0 IJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccccc3)ccc2Cl)cc1C ZINC000108206024 569252635 /nfs/dbraw/zinc/25/26/35/569252635.db2.gz RCIOHLVKEYIXAX-UHFFFAOYSA-N -1 0 428.941 4.688 40 0 IJABRM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(OCc2ccccc2Cl)cc1 ZINC000062715569 569288674 /nfs/dbraw/zinc/28/86/74/569288674.db2.gz LBBUAVKEJAQKEF-MEWQITQSSA-N -1 0 435.907 4.744 40 0 IJABRM CC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])c2C(=O)NC2CC2)C1 ZINC000019645103 569325103 /nfs/dbraw/zinc/32/51/03/569325103.db2.gz KOWNRXAXXUDPOP-IMJJTQAJSA-N -1 0 446.613 4.621 40 0 IJABRM O=C([O-])CCCCn1cc(C(=O)c2ccccc2I)c2ccccc21 ZINC000096024498 569380547 /nfs/dbraw/zinc/38/05/47/569380547.db2.gz YRJDOAITNOJOHV-UHFFFAOYSA-N -1 0 447.272 4.732 40 0 in-vitro IJABRM CC(C)(C)C(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CC2=NCCc3ccc(C(C)(C)C)cc32)C1 ZINC000049590559 291387620 /nfs/dbraw/zinc/38/76/20/291387620.db2.gz ITWDGRLNQOPNIX-OALUTQOASA-N -1 0 426.601 4.705 40 0 biogenic,in-vitro IJABRM CC(C)NC(=O)c1c2c(sc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-])C[C@H](C(C)(C)C)CC2 ZINC000035897798 519716197 /nfs/dbraw/zinc/71/61/97/519716197.db2.gz YPGFTJHFUXAJDQ-PMPSAXMXSA-N -1 0 448.629 4.867 40 0 IJABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2c(F)cccc2F)ccc1Cl ZINC000408547817 555802372 /nfs/dbraw/zinc/80/23/72/555802372.db2.gz NIYVDUMTJFWKRD-UHFFFAOYSA-N -1 0 436.867 4.980 40 0 IJABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2c[nH]c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408633459 556007936 /nfs/dbraw/zinc/00/79/36/556007936.db2.gz YRTPFAOFIBIYIO-IUXPMGMMSA-N -1 0 426.885 4.833 40 0 IJABRM CCc1nc(SC(=Cc2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408633486 556008272 /nfs/dbraw/zinc/00/82/72/556008272.db2.gz YZWPXZBPLCAVJS-WQRHYEAKSA-N -1 0 445.928 4.826 40 0 IJABRM CCCc1nc(SC(=Cc2ccc(OCc3ccc(F)cc3)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408633525 556008324 /nfs/dbraw/zinc/00/83/24/556008324.db2.gz ZHPXKXCZLCFTIA-UNOMPAQXSA-N -1 0 443.500 4.702 40 0 IJABRM COc1ccc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)[O-])c(OC)c1 ZINC000408633819 556009472 /nfs/dbraw/zinc/00/94/72/556009472.db2.gz PSLLPUTZYDJFHS-IUXPMGMMSA-N -1 0 448.884 4.634 40 0 IJABRM COc1cc(OC)c(OC)cc1/C=C(\Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)[O-] ZINC000408634756 556015042 /nfs/dbraw/zinc/01/50/42/556015042.db2.gz TYXIHIAGSYAXFW-MFOYZWKCSA-N -1 0 448.884 4.634 40 0 IJABRM COc1cc(OC)c(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])cc1Br ZINC000408634828 556015246 /nfs/dbraw/zinc/01/52/46/556015246.db2.gz VFUCLLJPYNNRHN-PXNMLYILSA-N -1 0 436.283 4.825 40 0 IJABRM O=C([O-])c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc1 ZINC000408667546 556055865 /nfs/dbraw/zinc/05/58/65/556055865.db2.gz BMMDSLCYFPJGGU-UHFFFAOYSA-N -1 0 439.265 4.652 40 0 IJABRM Cc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1-c1ccc(C(=O)[O-])o1 ZINC000226353298 556684817 /nfs/dbraw/zinc/68/48/17/556684817.db2.gz NXGLWHDJEZEBNU-UHFFFAOYSA-N -1 0 436.283 4.517 40 0 IJABRM COc1ccc([C@H]2CCCN2c2ncc(C(=O)[O-])c(CCCN(C)c3ccccc3)n2)cc1 ZINC000257331949 556705895 /nfs/dbraw/zinc/70/58/95/556705895.db2.gz XUZVRZIMMJBLJY-XMMPIXPASA-N -1 0 446.551 4.594 40 0 IJABRM COC(=O)N([C@H](CCC(=O)OC(C)(C)C)CC(=O)[O-])C1c2ccccc2-c2ccccc21 ZINC000071609948 556887303 /nfs/dbraw/zinc/88/73/03/556887303.db2.gz PBXMUDKLPGMFLC-MRXNPFEDSA-N -1 0 439.508 4.790 40 0 IJABRM Cc1ccc(C(=O)Nn2c(CCC(=O)[O-])ccc2-c2ccc(Br)cc2)cc1 ZINC000408963596 556901984 /nfs/dbraw/zinc/90/19/84/556901984.db2.gz HAZVHKSHYRNSKH-UHFFFAOYSA-N -1 0 427.298 4.627 40 0 IJABRM O=C([O-])CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C1=O ZINC000409131363 556963112 /nfs/dbraw/zinc/96/31/12/556963112.db2.gz IUBQTNHMBWKMEK-FRKPEAEDSA-N -1 0 438.288 4.693 40 0 IJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccc(F)cc3)ccc2Cl)c(C)c1 ZINC000020037573 556970557 /nfs/dbraw/zinc/97/05/57/556970557.db2.gz HBZRVCFKTSARNV-UHFFFAOYSA-N -1 0 446.931 4.827 40 0 IJABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)c(F)c1 ZINC000008810414 557172509 /nfs/dbraw/zinc/17/25/09/557172509.db2.gz SHSIAAUTKRTSSI-UHFFFAOYSA-N -1 0 448.903 4.849 40 0 IJABRM COc1cccc2c1OC(C)(C)[C@H]1C[C@H](C(=O)[O-])[C@H](COc3ccc(Cl)cc3)O[C@H]21 ZINC000585264787 557204805 /nfs/dbraw/zinc/20/48/05/557204805.db2.gz MWXTYJWWXRINLF-QGZVKYPTSA-N -1 0 432.900 4.746 40 0 IJABRM CC(C)CN(CCC(=O)[O-])C(=O)c1ccc2c(c1)C[C@](C)(Cc1cccc(Cl)c1)O2 ZINC000585267144 557206267 /nfs/dbraw/zinc/20/62/67/557206267.db2.gz KDVAAZXQOVDYAF-DEOSSOPVSA-N -1 0 429.944 4.849 40 0 IJABRM O=C(CN1C(=O)S/C(=C\c2cc(Cl)c([O-])c(Cl)c2)C1=O)Nc1ccccc1F ZINC000408931329 557318120 /nfs/dbraw/zinc/31/81/20/557318120.db2.gz KCQYFUHDUPZNFZ-AUWJEWJLSA-N -1 0 441.267 4.513 40 0 IJABRM C[C@@H](C(=O)CC[C@H](C)C(=O)[O-])[C@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118931850 557407416 /nfs/dbraw/zinc/40/74/16/557407416.db2.gz YTJNQAHVNWYWIX-VPDVRWDDSA-N -1 0 446.628 4.891 40 0 IJABRM CCOc1cc([C@@H]2N[C@@H](C(=O)[O-])CS2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000033479261 557469090 /nfs/dbraw/zinc/46/90/90/557469090.db2.gz MUSJKISHMLSANV-CRAIPNDOSA-N -1 0 428.337 4.759 40 0 IJABRM O=C([O-])c1cccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3)o2)c1 ZINC000017095160 557485489 /nfs/dbraw/zinc/48/54/89/557485489.db2.gz QXQRRCSAJQLYMY-PKNBQFBNSA-N -1 0 426.881 4.825 40 0 IJABRM C[C@@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC=O)CC[C@]4(C)[C@H]3C[C@H](OC=O)[C@]12C ZINC000118927598 557494943 /nfs/dbraw/zinc/49/49/43/557494943.db2.gz JFAHDZYELPHHBK-DIEFCWMQSA-N -1 0 448.600 4.839 40 0 IJABRM COc1ccccc1[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000224339067 557593734 /nfs/dbraw/zinc/59/37/34/557593734.db2.gz GHESGLPONRHTCD-OAHLLOKOSA-N -1 0 444.940 4.640 40 0 IJABRM O=C([O-])C[C@H](NC(=S)Nc1ccc(Br)cn1)c1ccc(Cl)cc1Cl ZINC000225225182 557702423 /nfs/dbraw/zinc/70/24/23/557702423.db2.gz FOVAGGRDCUBQMK-LBPRGKRZSA-N -1 0 449.157 4.653 40 0 IJABRM CC[C@@H](NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1)c1ccc(OC)c(C)c1 ZINC000225268504 557707247 /nfs/dbraw/zinc/70/72/47/557707247.db2.gz BXZHPACOKMDUSU-LJQANCHMSA-N -1 0 444.578 4.747 40 0 IJABRM COc1ccc2cc(S(=O)(=O)[N-]c3ccccc3C(=O)NCc3ccccc3)ccc2c1 ZINC000225565774 557743266 /nfs/dbraw/zinc/74/32/66/557743266.db2.gz AQICPQQTRNEPMU-UHFFFAOYSA-N -1 0 446.528 4.579 40 0 IJABRM C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(Nc4ccc(C(=O)[O-])cc4)nc3[C@@H](C)[C@H]21 ZINC000015708923 560096349 /nfs/dbraw/zinc/09/63/49/560096349.db2.gz NPGJAXIXSGXBEG-WCDZIMQISA-N -1 0 426.538 4.839 40 0 biogenic,in-vitro IJABRM Cc1ccc(CN(CC(=O)[O-])C(=O)CCn2c3ccccc3nc2C2CCCCC2)cc1 ZINC000257223852 568675998 /nfs/dbraw/zinc/67/59/98/568675998.db2.gz DZEZPQJMGHPZQI-UHFFFAOYSA-N -1 0 433.552 4.896 40 0 IJABRM Cc1ccccc1OCCNc1ncc(C(=O)[O-])c(COc2cc(C)c(Cl)c(C)c2)n1 ZINC000257236383 568682148 /nfs/dbraw/zinc/68/21/48/568682148.db2.gz HBYHICWYFVDUJE-UHFFFAOYSA-N -1 0 441.915 4.823 40 0 IJABRM COc1ccccc1CN(C(=O)COc1c(OC)cccc1C(=O)[O-])[C@@H](C)c1ccccc1 ZINC000257285306 568704525 /nfs/dbraw/zinc/70/45/25/568704525.db2.gz PGNUTZIFRRMFSR-SFHVURJKSA-N -1 0 449.503 4.571 40 0 IJABRM COc1ccc(CN(Cc2ccccc2)C(=O)COc2c(Cl)cccc2C(=O)[O-])cc1 ZINC000257284939 568704534 /nfs/dbraw/zinc/70/45/34/568704534.db2.gz PEYNTMUYFDLZBT-UHFFFAOYSA-N -1 0 439.895 4.655 40 0 IJABRM CC(C)(C)OC(=O)N1CC[C@@](C)(OCc2ccccc2)[C@H](Oc2cccc(C(=O)[O-])c2)C1 ZINC000257318609 568719406 /nfs/dbraw/zinc/71/94/06/568719406.db2.gz VORXABUNJFLHLT-PXDATVDWSA-N -1 0 441.524 4.749 40 0 IJABRM COC(=O)c1c(NC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])sc(C)c1-c1ccc(C)cc1 ZINC000015746539 521770376 /nfs/dbraw/zinc/77/03/76/521770376.db2.gz MGMHBWAUAKEYAO-FZCLSBEQSA-N -1 0 427.522 4.504 40 0 IJABRM C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1)c1ccc(F)cc1 ZINC000020453103 525326101 /nfs/dbraw/zinc/32/61/01/525326101.db2.gz XFCFRKYECDKKFO-CQSZACIVSA-N -1 0 432.904 4.771 40 0 IJABRM COc1ccc(C)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000408547392 555802133 /nfs/dbraw/zinc/80/21/33/555802133.db2.gz JDEICJSNPNNFBL-UHFFFAOYSA-N -1 0 430.913 4.710 40 0 IJABRM O=C([O-])c1ccc(NC(=O)CSc2nc(-c3ccccc3)cn2-c2ccccc2)cc1 ZINC000002731595 555804653 /nfs/dbraw/zinc/80/46/53/555804653.db2.gz MHZDRFSNOHCTRC-UHFFFAOYSA-N -1 0 429.501 4.968 40 0 IJABRM O=S(=O)([N-]c1nc2ccccc2nc1NCc1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000003268648 555911298 /nfs/dbraw/zinc/91/12/98/555911298.db2.gz FCEJMZTZIQYYAG-UHFFFAOYSA-N -1 0 442.903 4.835 40 0 IJABRM O=C([O-])CCc1ccc(-c2ccc(Cl)cc2)n1NC(=O)c1cccc(Br)c1 ZINC000408563646 555916857 /nfs/dbraw/zinc/91/68/57/555916857.db2.gz VZWNFAVSPBBMSD-UHFFFAOYSA-N -1 0 447.716 4.972 40 0 IJABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2Oc2ccccc2)cc1)N1CCCC1 ZINC000408588390 555939562 /nfs/dbraw/zinc/93/95/62/555939562.db2.gz FXBAOILLONGONL-UHFFFAOYSA-N -1 0 437.521 4.907 40 0 IJABRM CCCc1nc(SC(=Cc2ccc(OCc3ccc(OC)cc3)cc2)C(=O)[O-])n[nH]1 ZINC000408630562 556001420 /nfs/dbraw/zinc/00/14/20/556001420.db2.gz BUHVJGPTHSUQQE-UYRXBGFRSA-N -1 0 425.510 4.563 40 0 IJABRM CCOc1cc(/C=C(\Sc2nnc(CC)o2)C(=O)[O-])ccc1OCc1ccc(F)cc1 ZINC000408632275 556005675 /nfs/dbraw/zinc/00/56/75/556005675.db2.gz PMKIGSAJSXEXQW-UNOMPAQXSA-N -1 0 444.484 4.967 40 0 IJABRM CCCc1nc(SC(=Cc2ccc(-c3cccc(Br)c3)o2)C(=O)[O-])n[nH]1 ZINC000408632602 556006731 /nfs/dbraw/zinc/00/67/31/556006731.db2.gz RTUUKVFAUAQTHH-GDNBJRDFSA-N -1 0 434.315 4.998 40 0 IJABRM CCOc1c(Br)cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])cc1OC ZINC000408634114 556010621 /nfs/dbraw/zinc/01/06/21/556010621.db2.gz PFWBHOQQXQTTLC-YBEGLDIGSA-N -1 0 449.326 4.951 40 0 IJABRM N#Cc1ccccc1COc1c(Br)cc(/C=C/C(=O)[O-])cc1Br ZINC000035341114 556079484 /nfs/dbraw/zinc/07/94/84/556079484.db2.gz SNOOPKVQAXFGFB-AATRIKPKSA-N -1 0 437.087 4.760 40 0 IJABRM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC2CCCCC2)cc1C(C)C ZINC000408681852 556081624 /nfs/dbraw/zinc/08/16/24/556081624.db2.gz ZTNJQZXSMGQLFT-UHFFFAOYSA-N -1 0 430.570 4.682 40 0 IJABRM COc1nc2nc(S[C@@H](CC(=O)[O-])C(=O)c3ccc(Cl)cc3)[nH]c2c2ccccc21 ZINC000008652569 556196638 /nfs/dbraw/zinc/19/66/38/556196638.db2.gz FIMCGCGPBJCJMH-HNNXBMFYSA-N -1 0 441.896 4.591 40 0 IJABRM COc1ccc(Cl)cc1C(=O)Nc1cc(Br)c([O-])c(Br)c1 ZINC000032116574 556532414 /nfs/dbraw/zinc/53/24/14/556532414.db2.gz GOYZFUYSIRFHJR-UHFFFAOYSA-N -1 0 435.499 4.832 40 0 IJABRM Cc1cccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)c1 ZINC000013646227 556543534 /nfs/dbraw/zinc/54/35/34/556543534.db2.gz AOJNQJNUHUBQFU-UHFFFAOYSA-N -1 0 428.941 4.688 40 0 IJABRM CCOc1ccc(CC(=O)[O-])cc1[C@H]1C[C@@](C)(NC(C)=O)C[C@@H](c2cccc(Cl)c2)O1 ZINC000257259405 556712383 /nfs/dbraw/zinc/71/23/83/556712383.db2.gz KYFMKXJZHFUYHI-ZDXQCDESSA-N -1 0 445.943 4.853 40 0 IJABRM C[C@@]1(Cc2ccccc2)Cc2cc(C(=O)N(CCc3cccc(F)c3)CC(=O)[O-])ccc2O1 ZINC000257287717 556715627 /nfs/dbraw/zinc/71/56/27/556715627.db2.gz PRFYXTCHFJDYIZ-HHHXNRCGSA-N -1 0 447.506 4.532 40 0 IJABRM CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000013882220 556748885 /nfs/dbraw/zinc/74/88/85/556748885.db2.gz ZVGISPQPEQGMCF-FZCLSBEQSA-N -1 0 427.522 4.586 40 0 IJABRM O=C1[N-]C(=O)/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)N1 ZINC000409052721 556931062 /nfs/dbraw/zinc/93/10/62/556931062.db2.gz AAXQCNVQUGFBNY-VGOFMYFVSA-N -1 0 442.096 4.515 40 0 IJABRM CCN1c2ccccc2/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)C1=O ZINC000409121538 556961608 /nfs/dbraw/zinc/96/16/08/556961608.db2.gz XTSFTBJGKZQIOC-STZFKDTASA-N -1 0 429.472 4.880 40 0 IJABRM Cc1c(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)c2ccccc2n1Cc1ccc(Cl)cc1 ZINC000409147947 556973664 /nfs/dbraw/zinc/97/36/64/556973664.db2.gz WZLMJXSTEZQVOY-VXLYETTFSA-N -1 0 440.908 4.772 40 0 IJABRM COc1c(Cl)cc(C(=O)[O-])cc1NC(=O)C(C)(C)Oc1ccc(Br)cc1 ZINC000020144786 556990388 /nfs/dbraw/zinc/99/03/88/556990388.db2.gz IVZVIMHVODDCBU-UHFFFAOYSA-N -1 0 442.693 4.605 40 0 IJABRM Cc1cccc(-c2nnc(SCC(=O)Nc3cccc(C(=O)[O-])c3)n2-c2ccccc2)c1 ZINC000409352648 557079994 /nfs/dbraw/zinc/07/99/94/557079994.db2.gz XQICUVJSLXJONL-UHFFFAOYSA-N -1 0 444.516 4.672 40 0 IJABRM O=C(NCCSc1ccc(Cl)cc1)c1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000409408447 557107814 /nfs/dbraw/zinc/10/78/14/557107814.db2.gz CRLKFYIBRHCRDG-UHFFFAOYSA-N -1 0 446.981 4.663 40 0 IJABRM O=C([O-])c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)cc1Cl ZINC000009142203 557182197 /nfs/dbraw/zinc/18/21/97/557182197.db2.gz KYZVSICPWFJHED-UHFFFAOYSA-N -1 0 448.125 4.581 40 0 IJABRM Cc1cccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)c1 ZINC000010112398 557204777 /nfs/dbraw/zinc/20/47/77/557204777.db2.gz DLTZTEFTOKNOHC-UHFFFAOYSA-N -1 0 442.968 4.996 40 0 IJABRM Cc1cc(Cl)ccc1NC(=O)C(=O)C(=C([O-])c1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000102953435 557310638 /nfs/dbraw/zinc/31/06/38/557310638.db2.gz JPPDCOCQPIBKKH-OFNKIYASSA-N -1 0 447.874 4.567 40 0 IJABRM CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1 ZINC000222806601 557388913 /nfs/dbraw/zinc/38/89/13/557388913.db2.gz IAQRJLUZBWWOCU-MOPGFXCFSA-N -1 0 427.913 4.686 40 0 IJABRM O=C([O-])c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)cc1 ZINC000223362813 557462859 /nfs/dbraw/zinc/46/28/59/557462859.db2.gz ALUUEBHYHOUTOU-YADHBBJMSA-N -1 0 445.500 4.806 40 0 IJABRM COc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)cc1NC(C)=O ZINC000016154892 557471710 /nfs/dbraw/zinc/47/17/10/557471710.db2.gz ZIPALEGWXSBEJV-UHFFFAOYSA-N -1 0 446.912 4.900 40 0 IJABRM COC(=O)c1cccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccc(OC)cc2)c1 ZINC000223795379 557514617 /nfs/dbraw/zinc/51/46/17/557514617.db2.gz GBQBYARTUXMKHV-UHFFFAOYSA-N -1 0 447.896 4.728 40 0 IJABRM COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)c1 ZINC000223840625 557519345 /nfs/dbraw/zinc/51/93/45/557519345.db2.gz DTNZVUJNPQASQD-UHFFFAOYSA-N -1 0 428.215 4.600 40 0 IJABRM CC(=O)N1CCCc2cc(S(=O)(=O)[N-]c3ccccc3Sc3ccccc3)ccc21 ZINC000223846925 557520044 /nfs/dbraw/zinc/52/00/44/557520044.db2.gz NIRHUTXPJADCDK-UHFFFAOYSA-N -1 0 438.574 4.938 40 0 IJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCc3ccc(F)cc3)ccc2Cl)cc1 ZINC000223960902 557534905 /nfs/dbraw/zinc/53/49/05/557534905.db2.gz AEJNWZBERJOMRN-UHFFFAOYSA-N -1 0 446.931 4.561 40 0 IJABRM COc1ccc2cc(S(=O)(=O)[N-]c3nnc(-c4ccc(Cl)cc4)s3)ccc2c1 ZINC000225603328 557750178 /nfs/dbraw/zinc/75/01/78/557750178.db2.gz GJXKDILSZYXGEB-UHFFFAOYSA-N -1 0 431.926 4.821 40 0 IJABRM CSc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 ZINC000225744045 557772022 /nfs/dbraw/zinc/77/20/22/557772022.db2.gz IBXGKPWADPVPDQ-UHFFFAOYSA-N -1 0 442.587 4.634 40 0 IJABRM CCCOc1cccc(C(=O)NC(=S)Nc2c(Cl)cc(C(=O)[O-])cc2Cl)c1 ZINC000059843166 557827705 /nfs/dbraw/zinc/82/77/05/557827705.db2.gz VADJNSXQARMEHO-UHFFFAOYSA-N -1 0 427.309 4.607 40 0 IJABRM CC(=O)N[C@@]1(C)C[C@H](c2ccc(C)cc2OCC(=O)[O-])O[C@H](c2ccc(Cl)cc2)C1 ZINC000257203056 568666722 /nfs/dbraw/zinc/66/67/22/568666722.db2.gz AOMQKYAMBBJLLT-QZNHQXDQSA-N -1 0 431.916 4.599 40 0 IJABRM CCCCOc1ccc(CC(=O)[O-])cc1-c1cc(-c2ccc(F)cc2)n(C[C@H](O)CC)n1 ZINC000257220791 568674660 /nfs/dbraw/zinc/67/46/60/568674660.db2.gz DMEBNMMJJOFHNV-HXUWFJFHSA-N -1 0 440.515 4.933 40 0 IJABRM CC(C)Oc1cccc(CN(CC(=O)[O-])C(=O)COc2ccccc2Oc2ccccc2)c1 ZINC000257270216 568697652 /nfs/dbraw/zinc/69/76/52/568697652.db2.gz MTFJJCLFOWSXPY-UHFFFAOYSA-N -1 0 449.503 4.758 40 0 IJABRM COc1ccccc1CN(C(=O)COc1cc(C)ccc1C(=O)[O-])[C@@H](C)c1ccccc1 ZINC000257300000 568711463 /nfs/dbraw/zinc/71/14/63/568711463.db2.gz RSMVLOACJRFDGZ-IBGZPJMESA-N -1 0 433.504 4.871 40 0 IJABRM FC(F)c1cc(C2CC2)n(Cc2nnc([N-]c3ccn(Cc4ccccc4)n3)s2)n1 ZINC000002731180 568788961 /nfs/dbraw/zinc/78/89/61/568788961.db2.gz YILAXPZISKAQRA-UHFFFAOYSA-N -1 0 427.484 4.586 40 0 IJABRM COC(=O)N([C@@H](CCC(=O)OC(C)(C)C)CC(=O)[O-])C1c2ccccc2-c2ccccc21 ZINC000055168284 569294233 /nfs/dbraw/zinc/29/42/33/569294233.db2.gz PBXMUDKLPGMFLC-INIZCTEOSA-N -1 0 439.508 4.790 40 0 IJABRM CC[C@H]1CCc2c(sc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])c2C(=O)N2CCCCC2)C1 ZINC000019645181 569325121 /nfs/dbraw/zinc/32/51/21/569325121.db2.gz JMGXPSICSAALHX-ULQDDVLXSA-N -1 0 446.613 4.719 40 0 IJABRM CC(C)NC(=O)c1c2c(sc1NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C[C@H](C(C)(C)C)CC2 ZINC000035897801 519716189 /nfs/dbraw/zinc/71/61/89/519716189.db2.gz YPGFTJHFUXAJDQ-OWCLPIDISA-N -1 0 448.629 4.867 40 0 IJABRM CC(C)NC(=O)c1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000035897807 519716530 /nfs/dbraw/zinc/71/65/30/519716530.db2.gz YXMIWLIDRUYDAM-OWCLPIDISA-N -1 0 446.613 4.643 40 0 IJABRM CCCOc1ccc(C(=O)Nc2cc(Br)c([O-])c(Br)c2)cc1 ZINC000020595486 520337714 /nfs/dbraw/zinc/33/77/14/520337714.db2.gz QMPXQVLDBFABGH-UHFFFAOYSA-N -1 0 429.108 4.958 40 0 IJABRM CCOC(=O)c1cc([N-]S(=O)(=O)c2ccc(OC)c(Cl)c2Cl)ccc1Cl ZINC000020494016 521444426 /nfs/dbraw/zinc/44/44/26/521444426.db2.gz VCDJCSDNPFMQGN-UHFFFAOYSA-N -1 0 438.716 4.633 40 0 IJABRM COC(=O)c1c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)[O-])sc(C)c1-c1ccc(F)cc1 ZINC000035897938 521769775 /nfs/dbraw/zinc/76/97/75/521769775.db2.gz LDXGQGGKZYDBHG-BODMPHMZSA-N -1 0 443.496 4.501 40 0 IJABRM CCc1c(C)sc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)[O-])c1C(=O)Nc1ccccc1 ZINC000035897905 523717151 /nfs/dbraw/zinc/71/71/51/523717151.db2.gz QJCIPEZBXBFKNI-OHQAAIJDSA-N -1 0 438.549 4.723 40 0 IJABRM CCOc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(F)(F)F)cc1NC(C)=O ZINC000408593732 555959947 /nfs/dbraw/zinc/95/99/47/555959947.db2.gz NFSWDIIMIZLKLT-UHFFFAOYSA-N -1 0 436.839 4.517 40 0 IJABRM CCOc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])ccc1OC ZINC000408632074 556001107 /nfs/dbraw/zinc/00/11/07/556001107.db2.gz DCXGVXKWBOXVCO-BOPFTXTBSA-N -1 0 431.901 4.750 40 0 IJABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cccc(OC)c2OC)C(=O)[O-])o1 ZINC000408632303 556005711 /nfs/dbraw/zinc/00/57/11/556005711.db2.gz INTJHAWSNBONOW-SXGWCWSVSA-N -1 0 448.884 4.634 40 0 IJABRM O=C([O-])C(=Cc1ccc(N2CCCCC2)o1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408632992 556007256 /nfs/dbraw/zinc/00/72/56/556007256.db2.gz IOPIKVKPBSCUDJ-VBKFSLOCSA-N -1 0 430.917 4.926 40 0 IJABRM O=C([O-])/C(=C/c1cc(Br)c(Br)o1)Sc1nc2ccccc2[nH]1 ZINC000408633262 556007632 /nfs/dbraw/zinc/00/76/32/556007632.db2.gz JLSGOSQMLKMSST-WDZFZDKYSA-N -1 0 444.104 4.899 40 0 IJABRM COc1cc(C=C(Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)[O-])ccc1C ZINC000408633531 556008212 /nfs/dbraw/zinc/00/82/12/556008212.db2.gz ZNCBOXVUFLFTMK-MFOYZWKCSA-N -1 0 431.901 4.669 40 0 IJABRM COc1cc(OC)cc(-c2nnc(S/C(=C/c3ccc(OC)c(Cl)c3)C(=O)[O-])o2)c1 ZINC000408633641 556008897 /nfs/dbraw/zinc/00/88/97/556008897.db2.gz OIENWYKMIDBOQJ-REZTVBANSA-N -1 0 448.884 4.634 40 0 IJABRM CCn1c(S/C(=C\c2ccc3c(c2)OCCO3)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408635301 556012465 /nfs/dbraw/zinc/01/24/65/556012465.db2.gz YVBPGNMXVDPSJA-PDGQHHTCSA-N -1 0 443.912 4.607 40 0 IJABRM CCOc1c(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cccc1OC ZINC000408634792 556015302 /nfs/dbraw/zinc/01/53/02/556015302.db2.gz URHBCXZHBFNRNP-WJDWOHSUSA-N -1 0 431.901 4.750 40 0 IJABRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2/NC(=O)N(Cc3ccccc3Cl)C2=O)o1 ZINC000009260767 556268709 /nfs/dbraw/zinc/26/87/09/556268709.db2.gz UYEYPATYXUVPQG-YBFXNURJSA-N -1 0 436.851 4.700 40 0 IJABRM CC(=O)N1CCc2cc(S(=O)(=O)[N-]c3cc(Cl)ccc3Oc3ccccc3)ccc21 ZINC000015244645 556513594 /nfs/dbraw/zinc/51/35/94/556513594.db2.gz IFQVDBCUYBJMBL-UHFFFAOYSA-N -1 0 442.924 4.842 40 0 IJABRM CCCC(=O)NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1 ZINC000032116671 556532821 /nfs/dbraw/zinc/53/28/21/556532821.db2.gz YUXKHRVYGXCOEK-UHFFFAOYSA-N -1 0 434.315 4.576 40 0 IJABRM Cc1ccc(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)cc1 ZINC000013646557 556543914 /nfs/dbraw/zinc/54/39/14/556543914.db2.gz HQJFLZNPDABQDE-UHFFFAOYSA-N -1 0 442.968 4.812 40 0 IJABRM O=C(N[C@H]1CCCc2ccccc21)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000044947400 556683850 /nfs/dbraw/zinc/68/38/50/556683850.db2.gz SITDMMJSKSQCAX-NRFANRHFSA-N -1 0 440.952 4.948 40 0 IJABRM C[C@]1(Cc2ccc(F)cc2)Cc2cc(C(=O)N(CCc3ccccc3)CC(=O)[O-])ccc2O1 ZINC000257202032 556701313 /nfs/dbraw/zinc/70/13/13/556701313.db2.gz AKECTZHABDWPPC-MHZLTWQESA-N -1 0 447.506 4.532 40 0 IJABRM O=C([O-])CN(Cc1ccccc1Cl)C(=O)COc1ccccc1Oc1ccccc1 ZINC000257221671 556707774 /nfs/dbraw/zinc/70/77/74/556707774.db2.gz DQBBGOSKBSPQHO-UHFFFAOYSA-N -1 0 425.868 4.625 40 0 IJABRM CN(CCCc1nc(N2CCCC[C@@H]2Cc2ccccc2)ncc1C(=O)[O-])c1ccccc1 ZINC000257284115 556715234 /nfs/dbraw/zinc/71/52/34/556715234.db2.gz PBHBXVDOOKQEHI-HSZRJFAPSA-N -1 0 444.579 4.845 40 0 IJABRM CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Cl)c([O-])c(Br)c3)S2)cc1 ZINC000408775947 556847446 /nfs/dbraw/zinc/84/74/46/556847446.db2.gz KSQYQVQVSSTGKY-YHTSIIMFSA-N -1 0 439.762 4.970 40 0 IJABRM Cc1ccc(-c2ccc(CCC(=O)[O-])n2NC(=O)c2ccc(Br)cc2)cc1 ZINC000408972146 556903024 /nfs/dbraw/zinc/90/30/24/556903024.db2.gz STLQDBLMYFEIED-UHFFFAOYSA-N -1 0 427.298 4.627 40 0 IJABRM O=C([O-])CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)cc2Cl)C1=O ZINC000409128126 556966296 /nfs/dbraw/zinc/96/62/96/556966296.db2.gz HNDRWWSBXBIVHQ-FRKPEAEDSA-N -1 0 438.288 4.693 40 0 IJABRM O=C([O-])CN1C(=O)S/C(=C/c2cn(Cc3cccc4ccccc43)c3ccccc23)C1=O ZINC000409138030 556970490 /nfs/dbraw/zinc/97/04/90/556970490.db2.gz YZCOQRAGHHCMHR-WSDLNYQXSA-N -1 0 442.496 4.964 40 0 IJABRM O=C([O-])c1cc(NC(=O)c2cc(I)ccc2Cl)ccc1Cl ZINC000020138520 556989032 /nfs/dbraw/zinc/98/90/32/556989032.db2.gz WBCIPQVMTNTIGI-UHFFFAOYSA-N -1 0 436.032 4.549 40 0 IJABRM CCc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102733554 557131655 /nfs/dbraw/zinc/13/16/55/557131655.db2.gz BPDUHMYHHKIDAT-XPWALMASSA-N -1 0 432.907 4.954 40 0 IJABRM CCOC(=O)C1=C(C)NC(SCc2ccc(C(=O)[O-])cc2)=N[C@H]1c1ccc(Cl)cc1 ZINC000103828422 557139657 /nfs/dbraw/zinc/13/96/57/557139657.db2.gz ZVDWESDSUSVYSP-IBGZPJMESA-N -1 0 444.940 4.809 40 0 IJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCc3cccc(C)c3)ccc2Cl)cc1 ZINC000010112394 557204905 /nfs/dbraw/zinc/20/49/05/557204905.db2.gz WSJYDFCKEFRKIO-UHFFFAOYSA-N -1 0 428.941 4.688 40 0 IJABRM Cc1cccc(OCc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)[O-])c1C ZINC000585265396 557205465 /nfs/dbraw/zinc/20/54/65/557205465.db2.gz LWAIQESJHUWQNA-UHFFFAOYSA-N -1 0 431.536 4.830 40 0 IJABRM Cn1c(=O)c(C(=O)C[C@@H](Nc2cccnc2)c2ccc(Cl)cc2)c([O-])c2ccccc21 ZINC000104827506 557328750 /nfs/dbraw/zinc/32/87/50/557328750.db2.gz CACGRKJWDDPFHD-LJQANCHMSA-N -1 0 433.895 4.719 40 0 IJABRM C[C@H](NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1)c1ccc2c(c1)CCCC2 ZINC000222954672 557407997 /nfs/dbraw/zinc/40/79/97/557407997.db2.gz BOEDIWZTQPPHLT-INIZCTEOSA-N -1 0 440.590 4.919 40 0 IJABRM O=C([O-])c1ccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)cc1Cl ZINC000014269525 557428693 /nfs/dbraw/zinc/42/86/93/557428693.db2.gz YCMSFTYGOCTRCM-UHFFFAOYSA-N -1 0 440.908 4.744 40 0 IJABRM O=C([O-])c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCCC2)cc1 ZINC000223110363 557433029 /nfs/dbraw/zinc/43/30/29/557433029.db2.gz ZKIVCJFHSXYQLD-GOTSBHOMSA-N -1 0 446.576 4.876 40 0 IJABRM Cc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)[O-] ZINC000016283093 557471979 /nfs/dbraw/zinc/47/19/79/557471979.db2.gz RZQUCSTUCPZJKM-UHFFFAOYSA-N -1 0 447.727 4.545 40 0 IJABRM C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118913744 557493549 /nfs/dbraw/zinc/49/35/49/557493549.db2.gz XBSQTYHEGZTYJE-BLHQOSEHSA-N -1 0 433.633 4.623 40 0 IJABRM COc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccccc1C(=O)N[C@@H](C)c1ccccc1 ZINC000223779562 557512033 /nfs/dbraw/zinc/51/20/33/557512033.db2.gz YDIOWNCSJJRFNS-HNNXBMFYSA-N -1 0 444.940 4.640 40 0 IJABRM COc1ccc2cc(S(=O)(=O)[N-]c3ccccc3C(=O)N3CCCCCC3)ccc2c1 ZINC000225018095 557678498 /nfs/dbraw/zinc/67/84/98/557678498.db2.gz RZKSFKKETAFAKD-UHFFFAOYSA-N -1 0 438.549 4.665 40 0 IJABRM O=C([O-])c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)o1 ZINC000225027062 557679392 /nfs/dbraw/zinc/67/93/92/557679392.db2.gz BSQARFKXNVKBSO-YADHBBJMSA-N -1 0 433.533 4.955 40 0 IJABRM C[C@@H]1CN2C(=N[C@@H](c3ccccn3)[C@H]2c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)S1 ZINC000260756131 557853207 /nfs/dbraw/zinc/85/32/07/557853207.db2.gz DPFXSHHMGHNFRH-UZFJHSOTSA-N -1 0 445.544 4.948 40 0 IJABRM O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1OCc1cccc(Cl)c1 ZINC000257205441 568667475 /nfs/dbraw/zinc/66/74/75/568667475.db2.gz AZBDQYSYUQEKLO-UHFFFAOYSA-N -1 0 436.316 4.691 40 0 IJABRM O=C([O-])CN(Cc1ccc(F)c(Cl)c1)C(=O)c1ccc(OCc2ccccc2F)cc1 ZINC000257212528 568670988 /nfs/dbraw/zinc/67/09/88/568670988.db2.gz CDVRBGORBFONQM-UHFFFAOYSA-N -1 0 445.849 4.924 40 0 IJABRM COc1ccccc1[C@@H]1CCCN1c1ncc(C(=O)[O-])c(CCCN(C)c2ccccc2)n1 ZINC000257267284 568696509 /nfs/dbraw/zinc/69/65/09/568696509.db2.gz MGPZAXBLHABNPL-QHCPKHFHSA-N -1 0 446.551 4.594 40 0 IJABRM COc1ccc(CCN(CC(=O)[O-])C(=O)c2[nH]c3ccc(C)cc3c2-c2ccccc2)cc1 ZINC000257271527 568698503 /nfs/dbraw/zinc/69/85/03/568698503.db2.gz MYQZCXMTSXTMKP-UHFFFAOYSA-N -1 0 442.515 4.921 40 0 IJABRM O=C([O-])CN(Cc1c(F)cccc1Cl)C(=O)COc1ccccc1Oc1ccccc1 ZINC000257302882 568712518 /nfs/dbraw/zinc/71/25/18/568712518.db2.gz SEVBNHBWELXXDY-UHFFFAOYSA-N -1 0 443.858 4.764 40 0 IJABRM Cc1nc2cc(C(=O)N(CCC(=O)[O-])CCc3ccccc3)ccc2n1Cc1ccccc1 ZINC000257303463 568712776 /nfs/dbraw/zinc/71/27/76/568712776.db2.gz SHIUSZDCCFWIFW-UHFFFAOYSA-N -1 0 441.531 4.553 40 0 IJABRM O=C([O-])c1cnc(N2CCC[C@H]2c2ccccc2)nc1COc1ccc2c(c1)CCCC2 ZINC000257318152 568719124 /nfs/dbraw/zinc/71/91/24/568719124.db2.gz VMSFMPRKGKKKEG-DEOSSOPVSA-N -1 0 429.520 4.974 40 0 IJABRM COc1cccc(CN(CC(=O)[O-])C(=O)c2[nH]c3ccc(C)cc3c2-c2ccccc2)c1 ZINC000257320904 568720301 /nfs/dbraw/zinc/72/03/01/568720301.db2.gz VZEFWHVJFKCCNT-UHFFFAOYSA-N -1 0 428.488 4.879 40 0 IJABRM COc1ccc(-c2nc(Nc3cc(Cl)cc(Cl)c3)sc2CC(=O)[O-])c(OC)c1 ZINC000408899566 569584410 /nfs/dbraw/zinc/58/44/10/569584410.db2.gz QKHUMCSOKQMRBM-UHFFFAOYSA-N -1 0 439.320 5.505 40 0 IJABRM COc1ccccc1[C@H]1CC(=O)c2c(C)nc([N-]c3nc(C)c4ccccc4n3)nc2C1 ZINC000020634891 524805492 /nfs/dbraw/zinc/80/54/92/524805492.db2.gz RDKLBYPFDPNCEU-MRXNPFEDSA-N -1 0 425.492 4.702 40 0 IJABRM COc1nc2nc(S[C@H](CC(=O)[O-])C(=O)c3ccc(Cl)cc3)[nH]c2c2ccccc21 ZINC000001609384 555705770 /nfs/dbraw/zinc/70/57/70/555705770.db2.gz FIMCGCGPBJCJMH-OAHLLOKOSA-N -1 0 441.896 4.591 40 0 IJABRM COc1cc(OC)cc([C@H](CC(=O)[O-])NC(=O)OCC2c3ccccc3-c3ccccc32)c1 ZINC000002585877 555788951 /nfs/dbraw/zinc/78/89/51/555788951.db2.gz SPQPUHLSWLGXSO-DEOSSOPVSA-N -1 0 447.487 4.758 40 0 IJABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCSC(C)(C)C)ccc2Cl)c1 ZINC000408545773 555798665 /nfs/dbraw/zinc/79/86/65/555798665.db2.gz OCKPQMOLFRFONG-UHFFFAOYSA-N -1 0 441.018 4.711 40 0 IJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3c(F)cccc3F)ccc2Cl)cc1 ZINC000408546151 555812772 /nfs/dbraw/zinc/81/27/72/555812772.db2.gz RARDOUKRHGXCMW-UHFFFAOYSA-N -1 0 436.867 4.980 40 0 IJABRM Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(F)(F)F)cc1C(=O)NC(C)C ZINC000408601387 555969848 /nfs/dbraw/zinc/96/98/48/555969848.db2.gz GHTBCOYUOZOBSE-UHFFFAOYSA-N -1 0 434.867 4.606 40 0 IJABRM O=C([O-])CC[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccccc2-c2ccccc2)CC1 ZINC000408610663 555980721 /nfs/dbraw/zinc/98/07/21/555980721.db2.gz RCSNRSHDZCUBFP-RUZDIDTESA-N -1 0 446.522 4.857 40 0 IJABRM COc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])cc(Br)c1OC ZINC000408635183 556012119 /nfs/dbraw/zinc/01/21/19/556012119.db2.gz XRUDOENORPCRTF-DHDCSXOGSA-N -1 0 435.299 4.560 40 0 IJABRM CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 ZINC000408680200 556074891 /nfs/dbraw/zinc/07/48/91/556074891.db2.gz POBWGSCIRZBNGT-OAQYLSRUSA-N -1 0 444.940 4.937 40 0 IJABRM O=C(NCc1ccc(Cl)cc1Cl)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000013677582 556555048 /nfs/dbraw/zinc/55/50/48/556555048.db2.gz ZZHQJDUFLCFWLV-UHFFFAOYSA-N -1 0 441.361 4.786 40 0 IJABRM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)Nc3cccc4ccccc43)cc2)nc(C)n1 ZINC000016283523 556597020 /nfs/dbraw/zinc/59/70/20/556597020.db2.gz DMXKYNMBZLXVRD-UHFFFAOYSA-N -1 0 447.520 4.691 40 0 IJABRM Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2N2CCCc3ccccc32)cc1 ZINC000016778245 556640751 /nfs/dbraw/zinc/64/07/51/556640751.db2.gz SPGUSHYNSFSIPC-UHFFFAOYSA-N -1 0 430.533 4.823 40 0 IJABRM Cc1ccc(-c2ccc(CCC(=O)[O-])n2NC(=O)c2ccccc2Br)cc1 ZINC000408972900 556907509 /nfs/dbraw/zinc/90/75/09/556907509.db2.gz WUPYDSPCJKCSIU-UHFFFAOYSA-N -1 0 427.298 4.627 40 0 IJABRM CCCCN1C(=O)S/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)C1=O ZINC000409061199 556943067 /nfs/dbraw/zinc/94/30/67/556943067.db2.gz BVSQSVOHVCNYCO-MOSHPQCFSA-N -1 0 441.505 4.809 40 0 IJABRM O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(-c2ccccc2)[n-]c1=O ZINC000019937354 556951467 /nfs/dbraw/zinc/95/14/67/556951467.db2.gz RIGNNSSQSSMYAD-UHFFFAOYSA-N -1 0 427.304 4.727 40 0 IJABRM O=C([O-])c1ccc(-n2cccc2/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1 ZINC000409139211 556971037 /nfs/dbraw/zinc/97/10/37/556971037.db2.gz BOMXMMSYSIZYHD-LTGZKZEYSA-N -1 0 432.501 4.845 40 0 IJABRM O=C([O-])c1cccc(COc2ccc(/C=C3/NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)c1 ZINC000409169706 556980407 /nfs/dbraw/zinc/98/04/07/556980407.db2.gz YJSGRFHUHYTQDX-FYJGNVAPSA-N -1 0 448.862 4.715 40 0 IJABRM CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000015931539 556985814 /nfs/dbraw/zinc/98/58/14/556985814.db2.gz VWCIYGPHGXASEG-OHQAAIJDSA-N -1 0 441.549 4.894 40 0 IJABRM O=C(NCCSc1ccccc1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000409411789 557104515 /nfs/dbraw/zinc/10/45/15/557104515.db2.gz LHWLHXFOMWQWAM-UHFFFAOYSA-N -1 0 446.981 4.663 40 0 IJABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1)/C(=C/c1ccco1)c1ccccc1 ZINC000216005845 557138284 /nfs/dbraw/zinc/13/82/84/557138284.db2.gz SBAIAOFYAJRVCG-OQKWZONESA-N -1 0 445.500 4.655 40 0 IJABRM O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C12CC(C(F)(F)F)(C1)C2 ZINC000205458469 557169658 /nfs/dbraw/zinc/16/96/58/557169658.db2.gz SGSMDMJQEGMXNE-XTWGIRIWSA-N -1 0 431.410 4.711 40 0 IJABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N3CCc4ccccc43)ccc2Cl)c1C ZINC000010112427 557204912 /nfs/dbraw/zinc/20/49/12/557204912.db2.gz JZOSHFPMAMRSID-UHFFFAOYSA-N -1 0 440.952 4.961 40 0 IJABRM COc1ccc(-c2c(C)[n-]n3c2nc(CSc2nc4ccccc4s2)cc3=O)cc1 ZINC000010338907 557217818 /nfs/dbraw/zinc/21/78/18/557217818.db2.gz ZNNZLSIALQIJHU-UHFFFAOYSA-N -1 0 434.546 4.909 40 0 IJABRM CC(C)(C)c1ccc(CCC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1 ZINC000010370253 557218554 /nfs/dbraw/zinc/21/85/54/557218554.db2.gz WHTDHSBHURCOAU-UHFFFAOYSA-N -1 0 443.594 4.813 40 0 IJABRM CC(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000008444576 557276241 /nfs/dbraw/zinc/27/62/41/557276241.db2.gz LJFLXWUVAAVKBK-FZCLSBEQSA-N -1 0 427.522 4.666 40 0 IJABRM O=C([O-])[C@@H](Cc1c[nH]c2cc(OCc3ccccc3)ccc12)NC(=O)OCc1ccccc1 ZINC000044909860 557352080 /nfs/dbraw/zinc/35/20/80/557352080.db2.gz GQXHECNPWGJZIF-XMMPIXPASA-N -1 0 444.487 4.669 40 0 IJABRM CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1 ZINC000222806724 557388926 /nfs/dbraw/zinc/38/89/26/557388926.db2.gz IAQRJLUZBWWOCU-RTBURBONSA-N -1 0 427.913 4.686 40 0 IJABRM CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1 ZINC000222806673 557388969 /nfs/dbraw/zinc/38/89/69/557388969.db2.gz IAQRJLUZBWWOCU-RBUKOAKNSA-N -1 0 427.913 4.686 40 0 IJABRM C[C@@H](NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1)c1ccc2c(c1)CCCC2 ZINC000222954611 557407952 /nfs/dbraw/zinc/40/79/52/557407952.db2.gz BOEDIWZTQPPHLT-MRXNPFEDSA-N -1 0 440.590 4.919 40 0 IJABRM C[C@@H](NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1)c1ccc2c(c1)CCC2 ZINC000223204544 557445734 /nfs/dbraw/zinc/44/57/34/557445734.db2.gz WKUSNDPITTZGLJ-OAHLLOKOSA-N -1 0 426.563 4.529 40 0 IJABRM CCOc1cc([C@@H]2N[C@H](C(=O)[O-])CS2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000033479268 557468883 /nfs/dbraw/zinc/46/88/83/557468883.db2.gz MUSJKISHMLSANV-MAUKXSAKSA-N -1 0 428.337 4.759 40 0 IJABRM Cc1cc(C)c([C@@H](C)NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1C ZINC000223449602 557473026 /nfs/dbraw/zinc/47/30/26/557473026.db2.gz MNUPQQHHHRORHB-QGZVFWFLSA-N -1 0 428.579 4.965 40 0 IJABRM CC(C)COc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)[O-])cc1 ZINC000016575323 557474327 /nfs/dbraw/zinc/47/43/27/557474327.db2.gz ACVVXEXREUPXMG-UHFFFAOYSA-N -1 0 441.336 4.853 40 0 IJABRM COc1ccccc1Oc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000223645058 557496265 /nfs/dbraw/zinc/49/62/65/557496265.db2.gz WQYPRGAZDFZQEE-UHFFFAOYSA-N -1 0 449.912 4.959 40 0 IJABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2OC(C)C)cc1 ZINC000224563764 557624034 /nfs/dbraw/zinc/62/40/34/557624034.db2.gz WVAUUZAALJVHRG-UHFFFAOYSA-N -1 0 440.521 4.536 40 0 IJABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 ZINC000224567069 557624597 /nfs/dbraw/zinc/62/45/97/557624597.db2.gz HMNZRLJCDKMTOH-UHFFFAOYSA-N -1 0 431.901 4.793 40 0 IJABRM COC(=O)c1cc2cc(NC(=S)N[C@H](CC(=O)[O-])c3cccc(Cl)c3)ccc2s1 ZINC000225231839 557703102 /nfs/dbraw/zinc/70/31/02/557703102.db2.gz GOVXFPGBVJDYFL-OAHLLOKOSA-N -1 0 448.953 4.844 40 0 IJABRM C[C@H](CCC(=O)NCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253609841 568644031 /nfs/dbraw/zinc/64/40/31/568644031.db2.gz XBSQTYHEGZTYJE-GLUIBYFPSA-N -1 0 433.633 4.623 40 0 IJABRM Cc1ccc(CN(CC(=O)[O-])C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccccc2F)O3)cc1 ZINC000257222724 568675486 /nfs/dbraw/zinc/67/54/86/568675486.db2.gz DULDGGIIFPGOND-HHHXNRCGSA-N -1 0 447.506 4.797 40 0 IJABRM O=C([O-])c1cc(Cl)ccc1OCC(=O)N(Cc1ccccc1)Cc1cccc(F)c1 ZINC000257232570 568680367 /nfs/dbraw/zinc/68/03/67/568680367.db2.gz GLLMPYRGHGJAFS-UHFFFAOYSA-N -1 0 427.859 4.785 40 0 IJABRM Cc1c2ccc(C)c(C)c2oc1C(=O)N1CCO[C@@H](c2cccc([N-]c3nncs3)n2)C1 ZINC000257255984 568691151 /nfs/dbraw/zinc/69/11/51/568691151.db2.gz KJQRUPAZZKUXRM-GOSISDBHSA-N -1 0 449.536 4.562 40 0 IJABRM CCCCOc1ccc(CC(=O)[O-])cc1-c1cc(-c2cccc(F)c2)n(C[C@H](O)CC)n1 ZINC000257284950 568704471 /nfs/dbraw/zinc/70/44/71/568704471.db2.gz PEZTXFHSZQZQOD-HXUWFJFHSA-N -1 0 440.515 4.933 40 0 IJABRM Cc1ccc(Oc2ccccc2C(=O)[N-]S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000257289947 568706842 /nfs/dbraw/zinc/70/68/42/568706842.db2.gz QAWMWMGVCFZANY-UHFFFAOYSA-N -1 0 446.322 4.669 40 0 IJABRM O=C([O-])CN(Cc1ccc(F)cc1Cl)C(=O)COc1ccccc1Oc1ccccc1 ZINC000257300104 568711406 /nfs/dbraw/zinc/71/14/06/568711406.db2.gz RSXYYRFRNGRLIZ-UHFFFAOYSA-N -1 0 443.858 4.764 40 0 IJABRM COc1cccc(C(=O)[O-])c1OCC(=O)N(Cc1ccc(C)cc1)[C@H](C)c1ccccc1 ZINC000257311941 568716301 /nfs/dbraw/zinc/71/63/01/568716301.db2.gz ULRZVTDEWNTHBR-LJQANCHMSA-N -1 0 433.504 4.871 40 0 IJABRM Cc1ccccc1CCN(CC(=O)[O-])C(=O)CCn1c2ccccc2nc1C1CCCCC1 ZINC000257329918 568724474 /nfs/dbraw/zinc/72/44/74/568724474.db2.gz XLZWDODKSJCOPH-UHFFFAOYSA-N -1 0 447.579 4.938 40 0 IJABRM Cc1ccc2nc(-c3ccc(N4C(=O)[C@H]5CC[C@@H](C)C[C@@H]5C4=O)cc3)cc(C(=O)[O-])c2c1 ZINC000008918666 569166380 /nfs/dbraw/zinc/16/63/80/569166380.db2.gz BYZMWBPAPOOQPR-WNYOCNMUSA-N -1 0 428.488 4.834 40 0 IJABRM COc1cc(/C=C/C(=O)[O-])c(Br)cc1OCc1ccc(Br)cc1 ZINC000035124917 569248249 /nfs/dbraw/zinc/24/82/49/569248249.db2.gz RWXVPDQFIYAASU-QPJJXVBHSA-N -1 0 442.103 4.897 40 0 IJABRM COc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2C)c1 ZINC000108947150 569253137 /nfs/dbraw/zinc/25/31/37/569253137.db2.gz LDDYTDZNBVNWAB-UHFFFAOYSA-N -1 0 430.913 4.710 40 0 IJABRM O=C([O-])[C@H](Cc1c[nH]c2cccc(F)c12)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000044909907 569588133 /nfs/dbraw/zinc/58/81/33/569588133.db2.gz GIPFRXZWFYXWKG-QHCPKHFHSA-N -1 0 444.462 4.841 40 0 IJABRM CC1=C[C@@H](CNC(=O)CCCC(=O)[O-])[C@H](C(C)C)C[C@H]1Cc1nc2cc(Cl)ccc2[nH]1 ZINC000077262213 291388652 /nfs/dbraw/zinc/38/86/52/291388652.db2.gz GXAUNCFGWQNDMR-LNLFQRSKSA-N -1 0 445.991 4.985 40 0 biogenic,in-vitro IJABRM COC(=O)c1c(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])sc(C)c1-c1ccc(C)cc1C ZINC000035897954 521767200 /nfs/dbraw/zinc/76/72/00/521767200.db2.gz JCLQKYFSLLCXOZ-OHQAAIJDSA-N -1 0 439.533 4.588 40 0 IJABRM COC(=O)c1c(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)[O-])sc(C)c1-c1ccc(F)cc1 ZINC000035897937 521767322 /nfs/dbraw/zinc/76/73/22/521767322.db2.gz LDXGQGGKZYDBHG-NONVJHHQSA-N -1 0 443.496 4.501 40 0 IJABRM O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000022514555 527607547 /nfs/dbraw/zinc/60/75/47/527607547.db2.gz CTPVLJKSIUQOLD-ONNFQVAWSA-N -1 0 448.331 4.841 40 0 IJABRM COc1ccc(-c2nc(SCC(=O)[O-])n(-c3ccccn3)c2-c2ccc(OC)cc2)cc1 ZINC000001565424 555703068 /nfs/dbraw/zinc/70/30/68/555703068.db2.gz AAOMTCRNGRTIQQ-UHFFFAOYSA-N -1 0 447.516 4.795 40 0 IJABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N3CCc4ccccc4C3)ccc2Cl)c1 ZINC000408542976 555790796 /nfs/dbraw/zinc/79/07/96/555790796.db2.gz BPSUWLKVFJVKIK-UHFFFAOYSA-N -1 0 440.952 4.648 40 0 IJABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2Oc2ccccc2)cc1C(=O)N1CCCC1 ZINC000408610714 555980844 /nfs/dbraw/zinc/98/08/44/555980844.db2.gz VJWNRYYBCCALNH-UHFFFAOYSA-N -1 0 436.533 4.824 40 0 IJABRM CCCCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(Cl)c2Cl)cc1 ZINC000408611120 555981178 /nfs/dbraw/zinc/98/11/78/555981178.db2.gz RSTXOYWGBZMIGA-UHFFFAOYSA-N -1 0 432.325 4.760 40 0 IJABRM CCn1c(S/C(=C\c2ccc(C)cc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633755 556009490 /nfs/dbraw/zinc/00/94/90/556009490.db2.gz OZAWUDQDLCZKIR-GRSHGNNSSA-N -1 0 425.510 4.508 40 0 IJABRM COc1cc(OC)c(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])c(OC)c1 ZINC000408634379 556014641 /nfs/dbraw/zinc/01/46/41/556014641.db2.gz QLOAXYZZRDMHQD-YVLHZVERSA-N -1 0 448.884 4.634 40 0 IJABRM CCn1c(S/C(=C\c2ccc(OC)c(O)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634643 556014808 /nfs/dbraw/zinc/01/48/08/556014808.db2.gz TVMHVYPYSQRWRW-BOPFTXTBSA-N -1 0 431.901 4.550 40 0 IJABRM CCc1cccc(CC)c1NC(=O)c1cccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)c1 ZINC000408670157 556057546 /nfs/dbraw/zinc/05/75/46/556057546.db2.gz IFWKSAFSEMLMAF-UHFFFAOYSA-N -1 0 442.471 4.563 40 0 IJABRM CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 ZINC000408680198 556074853 /nfs/dbraw/zinc/07/48/53/556074853.db2.gz POBWGSCIRZBNGT-NRFANRHFSA-N -1 0 444.940 4.937 40 0 IJABRM CCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3OC)cc2)cc1 ZINC000015437565 556527949 /nfs/dbraw/zinc/52/79/49/556527949.db2.gz CNAPGBWIHAZXTJ-UHFFFAOYSA-N -1 0 440.521 4.537 40 0 IJABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccc(OC2CCCC2)cc1 ZINC000054360542 556730511 /nfs/dbraw/zinc/73/05/11/556730511.db2.gz XILXUNKLSTXEPL-UHFFFAOYSA-N -1 0 443.550 4.518 40 0 IJABRM Cc1cc(CCCC(=O)N2CCC[C@H]2c2cccc([N-]c3nncs3)n2)ccc1F ZINC000072375812 556952999 /nfs/dbraw/zinc/95/29/99/556952999.db2.gz JWUAKYVHGYFXQU-IBGZPJMESA-N -1 0 425.533 4.811 40 0 IJABRM COc1ccc(C(=O)[O-])cc1NC(=O)c1cc2ccccc2c(Br)c1OC ZINC000020139230 556988996 /nfs/dbraw/zinc/98/89/96/556988996.db2.gz IGXWGRXXBCOYQS-UHFFFAOYSA-N -1 0 430.254 4.570 40 0 IJABRM O=C([O-])c1ccc(Cl)c(NC(=O)c2cc(I)ccc2Cl)c1 ZINC000020138513 556989036 /nfs/dbraw/zinc/98/90/36/556989036.db2.gz BDKFSKHXOIXKGX-UHFFFAOYSA-N -1 0 436.032 4.549 40 0 IJABRM Cc1nnc(SC(=Cc2ccccc2OCc2ccc(Br)cc2)C(=O)[O-])[nH]1 ZINC000409196034 556994139 /nfs/dbraw/zinc/99/41/39/556994139.db2.gz YHYZEXFJFNLUDR-YVLHZVERSA-N -1 0 446.326 4.672 40 0 IJABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)NCCc3ccccc3)ccc2Cl)c1 ZINC000409382964 557091504 /nfs/dbraw/zinc/09/15/04/557091504.db2.gz YZFYEWRNCWWOMO-UHFFFAOYSA-N -1 0 442.968 4.730 40 0 IJABRM C/C(=C\C(=O)Nc1ccc(SCC(=O)Nc2ccc(Cl)cc2Cl)cc1)C(=O)[O-] ZINC000211519963 557120405 /nfs/dbraw/zinc/12/04/05/557120405.db2.gz MBAZKWHZBJESMH-DHZHZOJOSA-N -1 0 439.320 4.694 40 0 IJABRM O=C([O-])c1cnc(N2CCC[C@@H]2c2nc3ccccc3s2)nc1CCc1ccccc1 ZINC000585267337 557206575 /nfs/dbraw/zinc/20/65/75/557206575.db2.gz KNQMKNPAEAPLTL-HXUWFJFHSA-N -1 0 430.533 4.911 40 0 IJABRM CC(C)CN(CCC(=O)[O-])C(=O)c1ccc2c(c1)C[C@@](C)(Cc1ccc(Cl)c(F)c1)O2 ZINC000585267499 557207449 /nfs/dbraw/zinc/20/74/49/557207449.db2.gz OMCXXBUUSCHYRK-XMMPIXPASA-N -1 0 447.934 4.988 40 0 IJABRM Cc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)c2ccccc2)cc1 ZINC000100638745 557267213 /nfs/dbraw/zinc/26/72/13/557267213.db2.gz SPFVZACNGAUKRH-HLPJKERBSA-N -1 0 426.512 4.801 40 0 IJABRM Cc1cc(Cl)ccc1NC(=O)C(=O)C(=C([O-])c1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000102953436 557310614 /nfs/dbraw/zinc/31/06/14/557310614.db2.gz JPPDCOCQPIBKKH-NZQKXSOJSA-N -1 0 447.874 4.567 40 0 IJABRM Cc1c([C@H](c2cccs2)c2c([O-])c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C ZINC000013471250 557322022 /nfs/dbraw/zinc/32/20/22/557322022.db2.gz WLUZGSBRFCYGCR-NRFANRHFSA-N -1 0 444.512 4.538 40 0 IJABRM COc1cc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1C ZINC000223145365 557438834 /nfs/dbraw/zinc/43/88/34/557438834.db2.gz QSLZXHAMVUPIKG-GOSISDBHSA-N -1 0 438.549 4.604 40 0 IJABRM Cc1cc2c(cc1S(=O)(=O)[N-]c1cc(Cl)ccc1Oc1ccccc1)oc(=O)n2C ZINC000223338774 557460331 /nfs/dbraw/zinc/46/03/31/557460331.db2.gz QIAKBTHZIIBEKL-UHFFFAOYSA-N -1 0 444.896 4.686 40 0 IJABRM COC(=O)c1cc2cc([N-]S(=O)(=O)c3cc(Cl)ccc3SC)ccc2s1 ZINC000223440229 557472296 /nfs/dbraw/zinc/47/22/96/557472296.db2.gz GIFWEXNATRNJLA-UHFFFAOYSA-N -1 0 427.956 4.864 40 0 IJABRM COc1cccc(Oc2ccc(Cl)cc2[N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)c1 ZINC000223647739 557496665 /nfs/dbraw/zinc/49/66/65/557496665.db2.gz QHCNKSBUQISWTI-UHFFFAOYSA-N -1 0 446.912 4.900 40 0 IJABRM COC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000004199838 557532485 /nfs/dbraw/zinc/53/24/85/557532485.db2.gz AQPFGMRILAIOMH-ATLSCFEFSA-N -1 0 427.522 4.504 40 0 IJABRM COCc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)c1 ZINC000223962017 557535165 /nfs/dbraw/zinc/53/51/65/557535165.db2.gz AXNXHIMRMJGGDW-UHFFFAOYSA-N -1 0 444.940 4.848 40 0 IJABRM O=C([O-])c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2)cc1 ZINC000224177783 557571278 /nfs/dbraw/zinc/57/12/78/557571278.db2.gz ZSSWJKPLWRBKTM-PKTZIBPZSA-N -1 0 440.528 4.748 40 0 IJABRM COc1ccccc1[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000224339125 557593682 /nfs/dbraw/zinc/59/36/82/557593682.db2.gz GHESGLPONRHTCD-HNNXBMFYSA-N -1 0 444.940 4.640 40 0 IJABRM CCc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3OC)cc2)cc1 ZINC000224559846 557623469 /nfs/dbraw/zinc/62/34/69/557623469.db2.gz QJOOKHMQHFOVIW-UHFFFAOYSA-N -1 0 438.549 4.630 40 0 IJABRM O=C([O-])c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)cc1 ZINC000225027330 557679412 /nfs/dbraw/zinc/67/94/12/557679412.db2.gz MMTIRIULCPAIHH-FGZHOGPDSA-N -1 0 433.533 4.955 40 0 IJABRM O=C([O-])c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)cc1 ZINC000225027366 557679762 /nfs/dbraw/zinc/67/97/62/557679762.db2.gz MMTIRIULCPAIHH-YADHBBJMSA-N -1 0 433.533 4.955 40 0 IJABRM Cc1c2ccc(C)c(C)c2oc1C(=O)N1CCO[C@H](c2cccc([N-]c3nncs3)n2)C1 ZINC000257255985 568691312 /nfs/dbraw/zinc/69/13/12/568691312.db2.gz KJQRUPAZZKUXRM-SFHVURJKSA-N -1 0 449.536 4.562 40 0 IJABRM Cc1cccc(CCN(CC(=O)[O-])C(=O)CCn2c3ccccc3nc2C2CCCCC2)c1 ZINC000257263501 568694756 /nfs/dbraw/zinc/69/47/56/568694756.db2.gz LQENPVIACQOPMB-UHFFFAOYSA-N -1 0 447.579 4.938 40 0 IJABRM O=C([N-]S(=O)(=O)c1ccccc1C(F)(F)F)c1cccc(F)c1Oc1ccccc1 ZINC000257264366 568695107 /nfs/dbraw/zinc/69/51/07/568695107.db2.gz LUBQPHUZYNUIIC-UHFFFAOYSA-N -1 0 439.386 4.756 40 0 IJABRM O=C([O-])CN(CCc1ccc(Cl)cc1)C(=O)c1cccc(OCc2cccc(F)c2)c1 ZINC000257307507 568714400 /nfs/dbraw/zinc/71/44/00/568714400.db2.gz SYXZUQQBLVESOB-UHFFFAOYSA-N -1 0 441.886 4.828 40 0 IJABRM CCCOc1ccc(C(=O)[O-])cc1[C@H]1C[C@](C)(NC(C)=O)C[C@@H](c2ccc(F)cc2)O1 ZINC000257317724 568719286 /nfs/dbraw/zinc/71/92/86/568719286.db2.gz VKWSLWPXOALSOH-WMTXJRDZSA-N -1 0 429.488 4.800 40 0 IJABRM O=C([O-])c1cccc(F)c1OCC(=O)N(Cc1ccccc1)Cc1ccc(Cl)cc1 ZINC000257329466 568724172 /nfs/dbraw/zinc/72/41/72/568724172.db2.gz XKCCGDSLGSKGSE-UHFFFAOYSA-N -1 0 427.859 4.785 40 0 IJABRM COc1cccc(CN(C(=O)COc2c(F)cccc2C(=O)[O-])[C@H](C)c2ccccc2)c1 ZINC000257344749 568730415 /nfs/dbraw/zinc/73/04/15/568730415.db2.gz ZYNXSONCHGSRAX-QGZVFWFLSA-N -1 0 437.467 4.701 40 0 IJABRM COc1ccc([C@H]2c3c(n[nH]c3-c3ccc(C)cc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000002751005 568788968 /nfs/dbraw/zinc/78/89/68/568788968.db2.gz AOFVNEWOAJMCCZ-DEOSSOPVSA-N -1 0 439.471 4.842 40 0 IJABRM O=C(Cc1csc(-c2c(Cl)cccc2Cl)n1)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000101586844 568845213 /nfs/dbraw/zinc/84/52/13/568845213.db2.gz OHJLMKRQNCYJPF-TXEJJXNPSA-N -1 0 427.353 4.667 40 0 IJABRM C=CCc1cc(/C=C2/NC(=O)[N-]C2=O)cc(OCC)c1OCc1cccc2ccccc21 ZINC000015229438 569225363 /nfs/dbraw/zinc/22/53/63/569225363.db2.gz BHUJWEDTEHDEAL-HYARGMPZSA-N -1 0 428.488 4.726 40 0 IJABRM COc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(C)c2)c1 ZINC000107654099 569250856 /nfs/dbraw/zinc/25/08/56/569250856.db2.gz XZGMYEPLUVGFEE-UHFFFAOYSA-N -1 0 430.913 4.710 40 0 IJABRM C=CCN1C(=O)S/C(=C\c2cc(C)n(-c3sc4c(c3C(=O)[O-])CCCC4)c2C)C1=O ZINC000107857837 569251459 /nfs/dbraw/zinc/25/14/59/569251459.db2.gz MPZTUJZDRCBNRX-BOPFTXTBSA-N -1 0 442.562 4.955 40 0 IJABRM CC[C@H]1CCc2c(sc(NC(=O)[C@H]3CC(C)=C(C)C[C@@H]3C(=O)[O-])c2C(=O)NC2CC2)C1 ZINC000019641695 569325160 /nfs/dbraw/zinc/32/51/60/569325160.db2.gz LCPISKHTZASENC-WBAXXEDZSA-N -1 0 444.597 4.541 40 0 IJABRM CC(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@@H]1C(=O)[O-] ZINC000035897973 519752079 /nfs/dbraw/zinc/75/20/79/519752079.db2.gz IDIUWGASGGLCDL-JFRXWTBNSA-N -1 0 439.533 4.832 40 0 IJABRM COC(=O)c1c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)[O-])sc(C)c1-c1ccc(C)cc1 ZINC000036007359 521769183 /nfs/dbraw/zinc/76/91/83/521769183.db2.gz LLGMNZJAUKGBDU-NEPXVJNWSA-N -1 0 439.533 4.670 40 0 IJABRM CC[C@@H](C)Oc1cccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)[O-])c1 ZINC000016610427 522269574 /nfs/dbraw/zinc/26/95/74/522269574.db2.gz WEGSCFMARIQEEZ-SNVBAGLBSA-N -1 0 441.336 4.996 40 0 IJABRM C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1)c1ccc(F)cc1 ZINC000020453105 525210266 /nfs/dbraw/zinc/21/02/66/525210266.db2.gz XFCFRKYECDKKFO-AWEZNQCLSA-N -1 0 432.904 4.771 40 0 IJABRM [O-]c1c(Cl)cc(-c2nc3cnccn3c2NCc2ccc3c(c2)OCO3)cc1Cl ZINC000012113833 526323628 /nfs/dbraw/zinc/32/36/28/526323628.db2.gz ZUCCXXIKBXESEM-UHFFFAOYSA-N -1 0 429.263 4.750 40 0 IJABRM O=C([O-])c1cc(Cl)cc(Cl)c1NC(=S)NC(=O)C=Cc1ccc(Cl)cc1 ZINC000016400188 526346234 /nfs/dbraw/zinc/34/62/34/526346234.db2.gz PLDGFAIGZZKNKI-ZZXKWVIFSA-N -1 0 429.712 4.871 40 0 IJABRM Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)cc1C ZINC000034716070 555507372 /nfs/dbraw/zinc/50/73/72/555507372.db2.gz VLSLFBOERNGCKC-UHFFFAOYSA-N -1 0 444.940 4.775 40 0 IJABRM CCOc1cc(NC(=O)c2ccccc2C(=O)[O-])c(OCC)cc1NC(=O)c1ccccc1 ZINC000001223655 555685996 /nfs/dbraw/zinc/68/59/96/555685996.db2.gz NCOOAMVWOOHLLZ-UHFFFAOYSA-N -1 0 448.475 4.687 40 0 IJABRM O=C([O-])c1cccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1 ZINC000408598728 555957087 /nfs/dbraw/zinc/95/70/87/555957087.db2.gz AEKDXCZHYODPRK-UHFFFAOYSA-N -1 0 442.500 4.635 40 0 IJABRM CCc1nc(SC(=Cc2cc(Cl)c(OCc3ccccc3)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408630805 556001673 /nfs/dbraw/zinc/00/16/73/556001673.db2.gz CUQOLGBUKOLZKA-BOPFTXTBSA-N -1 0 445.928 4.826 40 0 IJABRM COc1cc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)[O-])ccc1C ZINC000408631280 556002888 /nfs/dbraw/zinc/00/28/88/556002888.db2.gz CZHNIOXUNJJBEM-MFOYZWKCSA-N -1 0 432.885 4.933 40 0 IJABRM COc1ccc(C=C(Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)[O-])c(C)c1 ZINC000408632279 556005691 /nfs/dbraw/zinc/00/56/91/556005691.db2.gz POFZBNUHHCSIOW-MFOYZWKCSA-N -1 0 431.901 4.669 40 0 IJABRM CCn1c(S/C(=C\c2ccc(OC)c(OC)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408633905 556009528 /nfs/dbraw/zinc/00/95/28/556009528.db2.gz NCXSWSBTSSZYJR-PDGQHHTCSA-N -1 0 445.928 4.853 40 0 IJABRM O=C([O-])c1cccc(NC(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)c1 ZINC000408668829 556054321 /nfs/dbraw/zinc/05/43/21/556054321.db2.gz FKCXQRLCGHXOLW-UHFFFAOYSA-N -1 0 439.265 4.652 40 0 IJABRM CC(C)(C)C(=O)NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1 ZINC000032116595 556532485 /nfs/dbraw/zinc/53/24/85/556532485.db2.gz MMFSRVXLUUJHLH-UHFFFAOYSA-N -1 0 448.342 4.822 40 0 IJABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N3CCc4ccccc43)ccc2Cl)c1 ZINC000013668777 556549106 /nfs/dbraw/zinc/54/91/06/556549106.db2.gz IEDHGTZARBGJEO-UHFFFAOYSA-N -1 0 426.925 4.652 40 0 IJABRM Cc1cccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)c1 ZINC000013671206 556552004 /nfs/dbraw/zinc/55/20/04/556552004.db2.gz UEDLTOJXHBQALU-UHFFFAOYSA-N -1 0 428.941 4.688 40 0 IJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCc4ccccc43)ccc2Cl)c(C)c1 ZINC000013676624 556554454 /nfs/dbraw/zinc/55/44/54/556554454.db2.gz LQTKMIXDBRTDSO-UHFFFAOYSA-N -1 0 440.952 4.961 40 0 IJABRM COc1cc(/C=C/C(=O)[O-])cc(Br)c1OC(=O)c1cccc2ccccc21 ZINC000226364598 556685021 /nfs/dbraw/zinc/68/50/21/556685021.db2.gz LSJGSXREFBADHG-MDZDMXLPSA-N -1 0 427.250 4.928 40 0 IJABRM C[C@]1(Cc2ccccc2)Cc2cc(C(=O)N(CCc3cccc(F)c3)CC(=O)[O-])ccc2O1 ZINC000257287718 556715719 /nfs/dbraw/zinc/71/57/19/556715719.db2.gz PRFYXTCHFJDYIZ-MHZLTWQESA-N -1 0 447.506 4.532 40 0 IJABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 ZINC000408925285 556891944 /nfs/dbraw/zinc/89/19/44/556891944.db2.gz OLDMYOHCPLURKU-UHFFFAOYSA-N -1 0 430.913 4.710 40 0 IJABRM Cc1ccc(OCCN2C(=O)S/C(=C\c3cccn3-c3cccc(C(=O)[O-])c3)C2=O)cc1 ZINC000409098567 556954066 /nfs/dbraw/zinc/95/40/66/556954066.db2.gz QQVOGMCPUDAOJL-QNGOZBTKSA-N -1 0 448.500 4.599 40 0 IJABRM COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)ccc1OCc1ccc2ccccc2c1 ZINC000409127967 556966311 /nfs/dbraw/zinc/96/63/11/556966311.db2.gz DIRCLXCNGWTRJM-CIAFOILYSA-N -1 0 449.484 4.548 40 0 IJABRM O=C([O-])c1cc(NC(=O)c2ccc(I)cc2)c(Cl)cc1Cl ZINC000020138318 556988980 /nfs/dbraw/zinc/98/89/80/556988980.db2.gz GGZMFNSWGJXRTI-UHFFFAOYSA-N -1 0 436.032 4.549 40 0 IJABRM COc1cc(C=C(Sc2nnc(C)[nH]2)C(=O)[O-])ccc1OCc1c(C)cc(C)cc1C ZINC000409189653 556995750 /nfs/dbraw/zinc/99/57/50/556995750.db2.gz MGLHDNDVYIDBPH-NHDPSOOVSA-N -1 0 439.537 4.844 40 0 IJABRM COc1ccc2nc(C(=O)N(Cc3ccccc3)Cc3ccc(C(=O)[O-])cc3)ccc2c1 ZINC000585091798 557032299 /nfs/dbraw/zinc/03/22/99/557032299.db2.gz QMPCMOGFEBAIOM-UHFFFAOYSA-N -1 0 426.472 4.784 40 0 IJABRM O=C(c1ccc([N-]S(=O)(=O)c2cccs2)cc1)N1CCC(Cc2ccccc2)CC1 ZINC000010052194 557201104 /nfs/dbraw/zinc/20/11/04/557201104.db2.gz HEPBQWRDZDTMII-UHFFFAOYSA-N -1 0 440.590 4.644 40 0 IJABRM O=C([O-])c1cnc(N2CCC(Cc3ccccc3)CC2)nc1COc1ccc(Cl)cc1 ZINC000585265724 557206232 /nfs/dbraw/zinc/20/62/32/557206232.db2.gz REGSHHUDZFVATN-UHFFFAOYSA-N -1 0 437.927 4.866 40 0 IJABRM CC(C)CN(CCC(=O)[O-])C(=O)c1ccc2c(c1)C[C@](C)(Cc1ccccc1Cl)O2 ZINC000585267117 557206865 /nfs/dbraw/zinc/20/68/65/557206865.db2.gz JKVZVQSYQXBKAV-DEOSSOPVSA-N -1 0 429.944 4.849 40 0 IJABRM C[C@]12CC[C@@H]3C[C@@]1([C@H](NC(=O)OCC1c4ccccc4-c4ccccc41)C(=O)[O-])OC[C@@]32C ZINC000583929824 557245921 /nfs/dbraw/zinc/24/59/21/557245921.db2.gz LPOKYXFDISXUIB-XSWDBQIWSA-N -1 0 447.531 4.574 40 0 IJABRM O=C([O-])[C@@H](Cc1c[nH]c2c1cccc2OCc1ccccc1)NC(=O)OCc1ccccc1 ZINC000044909868 557352151 /nfs/dbraw/zinc/35/21/51/557352151.db2.gz LRMWZRPTFPTVEO-JOCHJYFZSA-N -1 0 444.487 4.669 40 0 IJABRM COc1cc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)N[C@H](C)c2ccccc2)c(C)c1 ZINC000222767522 557384551 /nfs/dbraw/zinc/38/45/51/557384551.db2.gz RDVIQBVDMZZCQE-GOSISDBHSA-N -1 0 438.549 4.604 40 0 IJABRM Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)c(C)c1 ZINC000014001791 557417605 /nfs/dbraw/zinc/41/76/05/557417605.db2.gz UYAMFOLHDZDMSI-UHFFFAOYSA-N -1 0 428.941 4.939 40 0 IJABRM O=C(Nc1ccc(Br)cc1F)c1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000014153559 557424186 /nfs/dbraw/zinc/42/41/86/557424186.db2.gz HOTCRVPPQDVARF-UHFFFAOYSA-N -1 0 449.301 4.641 40 0 IJABRM O=c1[nH]c2cc(Cl)c(S(=O)(=O)[N-]c3ccccc3Sc3ccccc3)cc2o1 ZINC000223329853 557459672 /nfs/dbraw/zinc/45/96/72/557459672.db2.gz FTHHENFILBGKOW-UHFFFAOYSA-N -1 0 432.910 4.727 40 0 IJABRM O=C([O-])c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)c1 ZINC000223362655 557462856 /nfs/dbraw/zinc/46/28/56/557462856.db2.gz FDSUBXMGHZXLFT-FCHUYYIVSA-N -1 0 445.500 4.806 40 0 IJABRM CCn1c2cc(Cl)c(S(=O)(=O)[N-]c3ccc(Oc4ccccc4)cc3)cc2oc1=O ZINC000223364458 557462940 /nfs/dbraw/zinc/46/29/40/557462940.db2.gz IAIOKAKDCWKPMS-UHFFFAOYSA-N -1 0 444.896 4.861 40 0 IJABRM CCOc1cc([C@H]2N[C@@H](C(=O)[O-])CS2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000033479264 557468941 /nfs/dbraw/zinc/46/89/41/557468941.db2.gz MUSJKISHMLSANV-QAPCUYQASA-N -1 0 428.337 4.759 40 0 IJABRM COc1ccc(Oc2ccc(Cl)cc2[N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000223645997 557496193 /nfs/dbraw/zinc/49/61/93/557496193.db2.gz JXVMWJOJOKSJLI-UHFFFAOYSA-N -1 0 447.896 4.713 40 0 IJABRM COc1cccc(Oc2ccc(Cl)cc2[N-]S(=O)(=O)c2cc(OC)ccc2OC)c1 ZINC000223677746 557501047 /nfs/dbraw/zinc/50/10/47/557501047.db2.gz ZOQZNYPXBOWVIX-UHFFFAOYSA-N -1 0 449.912 4.959 40 0 IJABRM COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(OCc3ccccc3)cc2)c1 ZINC000223840715 557519374 /nfs/dbraw/zinc/51/93/74/557519374.db2.gz PGLJMSSQIIDUPP-UHFFFAOYSA-N -1 0 431.897 4.506 40 0 IJABRM O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000223933020 557530812 /nfs/dbraw/zinc/53/08/12/557530812.db2.gz ULWBURCQHNHSQE-UHFFFAOYSA-N -1 0 443.528 4.726 40 0 IJABRM COCc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)c1 ZINC000223955591 557533982 /nfs/dbraw/zinc/53/39/82/557533982.db2.gz RSDFFYLFUYWTKV-UHFFFAOYSA-N -1 0 430.913 4.540 40 0 IJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NC[C@H](C)c3ccccc3)ccc2Cl)cc1 ZINC000223961116 557534838 /nfs/dbraw/zinc/53/48/38/557534838.db2.gz QYLWXCJDTFDTQY-KRWDZBQOSA-N -1 0 442.968 4.983 40 0 IJABRM O=C([O-])c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)cc1 ZINC000225027411 557679699 /nfs/dbraw/zinc/67/96/99/557679699.db2.gz MMTIRIULCPAIHH-FCHUYYIVSA-N -1 0 433.533 4.955 40 0 IJABRM COc1cccc([C@@H](CC(=O)[O-])NC(=S)Nc2cccc(-c3csc(C)n3)c2)c1 ZINC000225218948 557701585 /nfs/dbraw/zinc/70/15/85/557701585.db2.gz MKZCLCQVKGCWRQ-GOSISDBHSA-N -1 0 427.551 4.630 40 0 IJABRM Cc1cc(Br)cc(C)c1NC(=S)N[C@@H](CC(=O)[O-])c1ccc(F)cc1 ZINC000225223746 557701994 /nfs/dbraw/zinc/70/19/94/557701994.db2.gz DSDGPKSOXOUXTF-HNNXBMFYSA-N -1 0 425.323 4.707 40 0 IJABRM COC(=O)c1cc2cc(NC(=S)N[C@@H](CC(=O)[O-])c3ccc(Cl)cc3)ccc2s1 ZINC000225231720 557703108 /nfs/dbraw/zinc/70/31/08/557703108.db2.gz SBCWPYBSYKYFHE-HNNXBMFYSA-N -1 0 448.953 4.844 40 0 IJABRM CC(C)(CC(=O)[O-])CC(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1ccc(C(F)(F)F)cc1 ZINC000257201201 568665807 /nfs/dbraw/zinc/66/58/07/568665807.db2.gz AGTFRYIJJDHRHQ-ROUUACIJSA-N -1 0 440.506 4.945 40 0 IJABRM CC(=O)N[C@@]1(C)C[C@H](c2cc(C(C)C)ccc2OCC(=O)[O-])O[C@H](c2ccc(F)cc2)C1 ZINC000257235604 568681975 /nfs/dbraw/zinc/68/19/75/568681975.db2.gz GYOOSEGSRPIWKV-JBRSBNLGSA-N -1 0 443.515 4.900 40 0 IJABRM COc1ccc(CN(CC(=O)[O-])C(=O)CCn2c3ccccc3nc2C2CCCCC2)cc1 ZINC000257236362 568682212 /nfs/dbraw/zinc/68/22/12/568682212.db2.gz HBUKHDJYNWUVFP-UHFFFAOYSA-N -1 0 449.551 4.596 40 0 IJABRM COc1cccc(CN(CC(=O)[O-])C(=O)CCn2c3ccccc3nc2C2CCCCC2)c1 ZINC000257239992 568683665 /nfs/dbraw/zinc/68/36/65/568683665.db2.gz HRQRFQPCDDSYLN-UHFFFAOYSA-N -1 0 449.551 4.596 40 0 IJABRM O=C([N-]S(=O)(=O)c1ccccc1C(F)(F)F)c1cc(F)ccc1Oc1ccccc1 ZINC000257241322 568684221 /nfs/dbraw/zinc/68/42/21/568684221.db2.gz HXQKDYQBDBSPCX-UHFFFAOYSA-N -1 0 439.386 4.756 40 0 IJABRM CCOc1ccccc1CN(Cc1ccccc1)C(=O)COc1c(F)cccc1C(=O)[O-] ZINC000257278714 568701739 /nfs/dbraw/zinc/70/17/39/568701739.db2.gz ODIVHOMYLUIDIB-UHFFFAOYSA-N -1 0 437.467 4.530 40 0 IJABRM CC(C)(C)c1ccc(S(=O)(=O)[N-]C(=O)c2ccc(OCc3ccccc3F)cc2)cc1 ZINC000257334010 568725969 /nfs/dbraw/zinc/72/59/69/568725969.db2.gz YEDAAFSTUFMZKE-UHFFFAOYSA-N -1 0 441.524 4.821 40 0 IJABRM O=C([O-])CN(Cc1ccc(F)c(Cl)c1)C(=O)c1cccc(OCc2cccc(F)c2)c1 ZINC000257343070 568729866 /nfs/dbraw/zinc/72/98/66/568729866.db2.gz ZRJAFPVZMXVFGM-UHFFFAOYSA-N -1 0 445.849 4.924 40 0 IJABRM COc1cc(/C=C/C(=O)[O-])cc(Br)c1OCc1cccc(Br)c1 ZINC000137056003 568793972 /nfs/dbraw/zinc/79/39/72/568793972.db2.gz IOGVFADQSMEYLR-AATRIKPKSA-N -1 0 442.103 4.897 40 0 IJABRM Cc1ccc(-c2[nH]nc3c2[C@@H](c2cccc(F)c2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000009679117 568794345 /nfs/dbraw/zinc/79/43/45/568794345.db2.gz MJTZAJJWMYRBFU-HSZRJFAPSA-N -1 0 427.435 4.972 40 0 IJABRM C[C@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])c2C(=O)Nc2ccccc2)C1 ZINC000017102444 569174012 /nfs/dbraw/zinc/17/40/12/569174012.db2.gz SKHQUMWPLOVAFG-XIRDDKMYSA-N -1 0 438.549 4.731 40 0 IJABRM C[C@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])c2C(=O)NC2CCCCC2)C1 ZINC000019641786 569325163 /nfs/dbraw/zinc/32/51/63/569325163.db2.gz RRMPMONTFVXXLA-UAGQMJEPSA-N -1 0 444.597 4.541 40 0 IJABRM CC(C)(C)c1ccc(CCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1 ZINC000022509983 519025248 /nfs/dbraw/zinc/02/52/48/519025248.db2.gz YBEPMQPZTWRLQY-UHFFFAOYSA-N -1 0 437.565 4.751 40 0 IJABRM COC(=O)c1c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])sc(C)c1-c1cccc(Cl)c1 ZINC000035897925 521769394 /nfs/dbraw/zinc/76/93/94/521769394.db2.gz MQPCKZSOBXSWJZ-OQUILHJVSA-N -1 0 445.924 4.625 40 0 IJABRM CCc1c(C)sc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)[O-])c1C(=O)NC1CCCCC1 ZINC000035897764 523717602 /nfs/dbraw/zinc/71/76/02/523717602.db2.gz GXXZHGMRFZNRPE-PDWMJMLSSA-N -1 0 444.597 4.533 40 0 IJABRM COc1ccc(CC(=O)Nc2nnc(-c3ccccc3-c3cccc(C(=O)[O-])c3)s2)cc1 ZINC000027914184 523913413 /nfs/dbraw/zinc/91/34/13/523913413.db2.gz HQZWEAHPGBPLBL-UHFFFAOYSA-N -1 0 445.500 4.760 40 0 IJABRM Cc1cccc(NC(=O)c2cc(S(=O)(=O)[N-]c3ccc(Cl)cn3)ccc2Cl)c1 ZINC000000826752 555565212 /nfs/dbraw/zinc/56/52/12/555565212.db2.gz FMRWUMCCKBANQX-UHFFFAOYSA-N -1 0 436.320 4.750 40 0 IJABRM CCOc1ccccc1[N-]S(=O)(=O)c1ccc(OCC)c(NC(=O)c2ccccc2)c1 ZINC000408561799 555904161 /nfs/dbraw/zinc/90/41/61/555904161.db2.gz VHGGQYRXWGZPFX-UHFFFAOYSA-N -1 0 440.521 4.537 40 0 IJABRM CCOC(=O)Nc1cc(S(=O)(=O)[N-]c2ccccc2Oc2ccccc2)ccc1OC ZINC000408588042 555938487 /nfs/dbraw/zinc/93/84/87/555938487.db2.gz WMBGEBFBQOTVNX-UHFFFAOYSA-N -1 0 442.493 4.857 40 0 IJABRM Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(F)(F)F)cc1C(=O)NCC(C)C ZINC000408596366 555963105 /nfs/dbraw/zinc/96/31/05/555963105.db2.gz ULTFMDOTASKSSE-UHFFFAOYSA-N -1 0 448.894 4.854 40 0 IJABRM COc1cc(OC)cc(-c2nc(SC(=Cc3cccc4ccccc34)C(=O)[O-])n[nH]2)c1 ZINC000408630684 556001638 /nfs/dbraw/zinc/00/16/38/556001638.db2.gz ADFOPRAWSHMVRV-NDENLUEZSA-N -1 0 433.489 4.860 40 0 IJABRM CCn1c(S/C(=C\c2ccc3c(c2)OCO3)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631995 556003970 /nfs/dbraw/zinc/00/39/70/556003970.db2.gz CGMGFFSYSDFJDR-YVLHZVERSA-N -1 0 429.885 4.565 40 0 IJABRM Cc1ccccc1CSCCNC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000010009716 556321435 /nfs/dbraw/zinc/32/14/35/556321435.db2.gz IJKHFVNTLACORT-UHFFFAOYSA-N -1 0 446.619 4.521 40 0 IJABRM O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000014906583 556457861 /nfs/dbraw/zinc/45/78/61/556457861.db2.gz BMNLAYVOHZFMTL-UHFFFAOYSA-N -1 0 449.557 4.792 40 0 IJABRM Cc1ccc(S(=O)(=O)Cc2c3ccccc3n(Cc3ccccc3)c2CC(=O)[O-])cc1 ZINC000015306934 556517807 /nfs/dbraw/zinc/51/78/07/556517807.db2.gz HXKHWSGRDDAGHW-UHFFFAOYSA-N -1 0 433.529 4.599 40 0 IJABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)CSc2ccc(C)cc2)cc1 ZINC000015437389 556527536 /nfs/dbraw/zinc/52/75/36/556527536.db2.gz MTXBKGYSSGCFSJ-UHFFFAOYSA-N -1 0 442.562 4.535 40 0 IJABRM Cc1cccc(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)c1 ZINC000013669559 556550430 /nfs/dbraw/zinc/55/04/30/556550430.db2.gz BPGKGHQYKBVDLG-UHFFFAOYSA-N -1 0 442.968 4.812 40 0 IJABRM Cc1c(NS(=O)(=O)c2ccc(Br)cc2)cccc1-c1ccc(C(=O)[O-])o1 ZINC000226353266 556684861 /nfs/dbraw/zinc/68/48/61/556684861.db2.gz OXEBKWFEHHRDQB-UHFFFAOYSA-N -1 0 436.283 4.517 40 0 IJABRM C[C@]1(Cc2ccccc2)Cc2cc(C(=O)N(CCc3ccc(F)cc3)CC(=O)[O-])ccc2O1 ZINC000257255981 556712061 /nfs/dbraw/zinc/71/20/61/556712061.db2.gz KJQKBUIQSWXIRL-MHZLTWQESA-N -1 0 447.506 4.532 40 0 IJABRM O=C([O-])c1ccccc1C(=O)Nc1ccc(OC(=O)c2ccc(Br)cc2)cc1 ZINC000019631052 556832513 /nfs/dbraw/zinc/83/25/13/556832513.db2.gz SJMYODHUCWPKCL-UHFFFAOYSA-N -1 0 440.249 4.619 40 0 IJABRM O=C1[N-]C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)c(Cl)c2)N1 ZINC000408916974 556888677 /nfs/dbraw/zinc/88/86/77/556888677.db2.gz JVVAKIUZQZLBFY-VGOFMYFVSA-N -1 0 442.096 4.515 40 0 IJABRM Cn1c(C(=O)N2CCC[C@@H]2c2cccc([N-]c3nncs3)n2)cc2cc(Cl)ccc21 ZINC000072375443 556951406 /nfs/dbraw/zinc/95/14/06/556951406.db2.gz FLZMMIJFMKTPST-QGZVFWFLSA-N -1 0 438.944 4.799 40 0 IJABRM Cc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)cc1 ZINC000020036121 556970236 /nfs/dbraw/zinc/97/02/36/556970236.db2.gz SQRYGBCZXYSODE-UHFFFAOYSA-N -1 0 428.941 4.721 40 0 IJABRM COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 ZINC000409178965 556987387 /nfs/dbraw/zinc/98/73/87/556987387.db2.gz LMSSZDFGYTYHJU-OVCLIPMQSA-N -1 0 442.924 4.801 40 0 IJABRM O=C([O-])c1cc(NC(=O)c2cccc(I)c2)c(Cl)cc1Cl ZINC000020137908 556988810 /nfs/dbraw/zinc/98/88/10/556988810.db2.gz YHFYVAHPAAVSNN-UHFFFAOYSA-N -1 0 436.032 4.549 40 0 IJABRM Cc1nnc(SC(=Cc2ccc(-c3cc(Cl)ccc3C(=O)OC(C)C)o2)C(=O)[O-])[nH]1 ZINC000409193629 556992929 /nfs/dbraw/zinc/99/29/29/556992929.db2.gz KONGNUDTJSBPTK-RQZCQDPDSA-N -1 0 447.900 4.810 40 0 IJABRM CCC1=CO[C@](CC)([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)CC1 ZINC000102728043 557131151 /nfs/dbraw/zinc/13/11/51/557131151.db2.gz SCQXXMAARAHUFR-JTKRFKOTSA-N -1 0 432.520 4.618 40 0 IJABRM CN(CCc1ccccc1)c1ncc(C(=O)[O-])c(COc2cccc(Cl)c2Cl)n1 ZINC000585265777 557205952 /nfs/dbraw/zinc/20/59/52/557205952.db2.gz RIBCABZHGTWVLH-UHFFFAOYSA-N -1 0 432.307 4.740 40 0 IJABRM CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](COCc1ccccc1)C(=O)[O-] ZINC000025781821 557225865 /nfs/dbraw/zinc/22/58/65/557225865.db2.gz VZPIFUWXIJVTCS-XMMPIXPASA-N -1 0 431.488 4.537 40 0 IJABRM O=C(CN1C(=O)S/C(=C/c2cc(Cl)c([O-])c(Cl)c2)C1=O)Nc1cccc(F)c1 ZINC000409245064 557358261 /nfs/dbraw/zinc/35/82/61/557358261.db2.gz MXFPGCAEQPKJMS-MKMNVTDBSA-N -1 0 441.267 4.513 40 0 IJABRM Cc1cc(C(=O)[O-])ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC(C)C)o1 ZINC000222940591 557406090 /nfs/dbraw/zinc/40/60/90/557406090.db2.gz FAIXMMKVUKVYJF-VXKWHMMOSA-N -1 0 435.549 4.977 40 0 IJABRM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N[C@H](C)c2ccccc2)c(C)c1C ZINC000223018689 557416075 /nfs/dbraw/zinc/41/60/75/557416075.db2.gz BCIXCWVSEVNIHM-GOSISDBHSA-N -1 0 438.549 4.604 40 0 IJABRM Cc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c2)cc1 ZINC000014155504 557427158 /nfs/dbraw/zinc/42/71/58/557427158.db2.gz DSAIZXMJCZYAAI-UHFFFAOYSA-N -1 0 442.968 4.996 40 0 IJABRM COc1ccc(-c2c/c(=N\[C@@H](CCSC)C(=O)[O-])c3cc(C)c(C)cc3o2)cc1OC ZINC000016738657 557475525 /nfs/dbraw/zinc/47/55/25/557475525.db2.gz MZOJDDAAHPPERT-OLQVNIRXSA-N -1 0 441.549 4.841 40 0 IJABRM COc1ccc(Oc2ccc(Cl)cc2[N-]S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000223645408 557496202 /nfs/dbraw/zinc/49/62/02/557496202.db2.gz HWBIYNGANPQCPP-UHFFFAOYSA-N -1 0 449.912 4.959 40 0 IJABRM COc1cccc(Oc2ccc(Cl)cc2[N-]S(=O)(=O)c2ccc(OC)c(OC)c2)c1 ZINC000223645326 557496225 /nfs/dbraw/zinc/49/62/25/557496225.db2.gz WZLLUEDTBXOCSC-UHFFFAOYSA-N -1 0 449.912 4.959 40 0 IJABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)NCC3=CCCCC3)ccc2Cl)c1 ZINC000223966947 557535949 /nfs/dbraw/zinc/53/59/49/557535949.db2.gz OMRXNGDCZBNNCO-UHFFFAOYSA-N -1 0 432.973 4.988 40 0 IJABRM CC[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1)c1ccc(C)cc1 ZINC000223985978 557539351 /nfs/dbraw/zinc/53/93/51/557539351.db2.gz QWVZEGLMZAZJRQ-HSZRJFAPSA-N -1 0 438.549 4.686 40 0 IJABRM COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3ccc(C)cc3C)cc2)cc1 ZINC000223985801 557539453 /nfs/dbraw/zinc/53/94/53/557539453.db2.gz NZLSFBHJEOBKDS-GOSISDBHSA-N -1 0 438.549 4.604 40 0 IJABRM O=C([O-])c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)o1 ZINC000225027128 557679431 /nfs/dbraw/zinc/67/94/31/557679431.db2.gz BSQARFKXNVKBSO-VXKWHMMOSA-N -1 0 433.533 4.955 40 0 IJABRM O=C([O-])CCN(CCc1cccc(Cl)c1)C(=O)c1ccnc(Cc2cccc(F)c2)c1 ZINC000257229011 568678582 /nfs/dbraw/zinc/67/85/82/568678582.db2.gz FWFVMWBUWJCCIE-UHFFFAOYSA-N -1 0 440.902 4.625 40 0 IJABRM CC(C)(CC(=O)[O-])CC(=O)N1CCC[C@H]2O[C@H]3c4cc(Cl)ccc4OC(C)(C)[C@@H]3C[C@H]21 ZINC000257253047 568689967 /nfs/dbraw/zinc/68/99/67/568689967.db2.gz JXJRETCXOROHOY-VRVBVOGLSA-N -1 0 449.975 4.839 40 0 IJABRM CCOc1ccc(CC(=O)[O-])cc1-c1cc(-c2cccc(OC)c2OC)n(CC(C)C)n1 ZINC000257299596 568711087 /nfs/dbraw/zinc/71/10/87/568711087.db2.gz RQSKUQHIKUDSNR-UHFFFAOYSA-N -1 0 438.524 4.916 40 0 IJABRM COC(=O)c1c([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)sc2c1CCCCC2 ZINC000002753316 568789139 /nfs/dbraw/zinc/78/91/39/568789139.db2.gz MFZFVBSRDUVINU-UHFFFAOYSA-N -1 0 434.366 4.911 40 0 IJABRM CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cc(C(=O)[O-])ccc2Br)cc1 ZINC000085342774 569170062 /nfs/dbraw/zinc/17/00/62/569170062.db2.gz OFIHPKJCNIOSPQ-UHFFFAOYSA-N -1 0 435.343 4.572 40 0 IJABRM CCCCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC ZINC000033423073 569243960 /nfs/dbraw/zinc/24/39/60/569243960.db2.gz OOFJCBSFOHVMKA-XMHGGMMESA-N -1 0 438.480 4.780 40 0 IJABRM Cc1ccc(C(=O)Oc2ccccc2C=C2C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc1 ZINC000033768822 569246613 /nfs/dbraw/zinc/24/66/13/569246613.db2.gz MAJVNRDZCBINQY-JXAWBTAJSA-N -1 0 444.418 4.860 40 0 IJABRM CCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCCC4)ccc1OCC(=O)[O-] ZINC000104546743 569250374 /nfs/dbraw/zinc/25/03/74/569250374.db2.gz QCYUNQMDUYEZTO-UHFFFAOYSA-N -1 0 428.510 4.585 40 0 IJABRM CCc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000018091008 569284776 /nfs/dbraw/zinc/28/47/76/569284776.db2.gz BPDUHMYHHKIDAT-VJBWXMMDSA-N -1 0 432.907 4.954 40 0 IJABRM O=C([O-])c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4=C(c4ccccc4)c4ccccc4)[C@@H]3C2=O)c1 ZINC000013154181 569288298 /nfs/dbraw/zinc/28/82/98/569288298.db2.gz GINQQBLQHJBPNW-DDOAZUFRSA-N -1 0 447.490 4.808 40 0 IJABRM CC[C@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])c2C(=O)NC2CCCC2)C1 ZINC000019641760 569325159 /nfs/dbraw/zinc/32/51/59/569325159.db2.gz YTTQBINDFOXQJF-XIRDDKMYSA-N -1 0 444.597 4.541 40 0 IJABRM CCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000035898024 520221640 /nfs/dbraw/zinc/22/16/40/520221640.db2.gz NYGGRSQZLHLJPK-JFRXWTBNSA-N -1 0 439.533 4.752 40 0 IJABRM CCOC(=O)c1c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)[O-])sc(C)c1-c1ccccc1 ZINC000035897945 521411660 /nfs/dbraw/zinc/41/16/60/521411660.db2.gz UJVSYIOZERQANX-NEPXVJNWSA-N -1 0 439.533 4.752 40 0 IJABRM COC(=O)c1c(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])sc(C)c1-c1cc(C)ccc1C ZINC000035897940 521768496 /nfs/dbraw/zinc/76/84/96/521768496.db2.gz DPBLHHWDOSBSEZ-OHQAAIJDSA-N -1 0 439.533 4.588 40 0 IJABRM CSCC[C@@H](Nc1nc(Cc2ccccc2)nc2sc3c(c21)CCCC3)C(=O)[O-] ZINC000012436658 525555051 /nfs/dbraw/zinc/55/50/51/525555051.db2.gz BNVPMYYWUQYNPM-MRXNPFEDSA-N -1 0 427.595 4.779 40 0 IJABRM C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000020488724 525986581 /nfs/dbraw/zinc/98/65/81/525986581.db2.gz KOXHRXBRPVFEAR-AWEZNQCLSA-N -1 0 447.969 4.655 40 0 IJABRM S=C([N-]c1ccc(I)cc1)SCc1ccc2c(c1)OCO2 ZINC000001565602 555703191 /nfs/dbraw/zinc/70/31/91/555703191.db2.gz XRGBXEDMAIENHA-UHFFFAOYSA-N -1 0 429.304 4.650 40 0 IJABRM O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000408628122 555998717 /nfs/dbraw/zinc/99/87/17/555998717.db2.gz UNARGRSEYMCSFR-UHFFFAOYSA-N -1 0 444.984 4.839 40 0 IJABRM CCc1nc(SC(=Cc2ccc(Sc3nc4ccccc4s3)o2)C(=O)[O-])n[nH]1 ZINC000408631205 556002665 /nfs/dbraw/zinc/00/26/65/556002665.db2.gz GBRRGYPEYWYKRX-LCYFTJDESA-N -1 0 430.536 4.939 40 0 IJABRM COc1ccc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)[O-])c(C)c1 ZINC000408632496 556006671 /nfs/dbraw/zinc/00/66/71/556006671.db2.gz JFQTWXGHLDRKNJ-MFOYZWKCSA-N -1 0 432.885 4.933 40 0 IJABRM Cc1nnc(S/C(=C\c2ccccc2OCc2ccc(Br)cc2)C(=O)[O-])o1 ZINC000408633102 556007319 /nfs/dbraw/zinc/00/73/19/556007319.db2.gz VWVUKTFXWMNJJS-YVLHZVERSA-N -1 0 447.310 4.937 40 0 IJABRM O=C([O-])C(=Cc1cc2c(cc1Cl)OCO2)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408635014 556011858 /nfs/dbraw/zinc/01/18/58/556011858.db2.gz WMOSVYMVIYGMNS-UUASQNMZSA-N -1 0 436.276 4.725 40 0 IJABRM CCC(=O)Nc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(F)(F)F)ccc1OC ZINC000408699338 556102039 /nfs/dbraw/zinc/10/20/39/556102039.db2.gz WLMYPRXLSIQOHX-UHFFFAOYSA-N -1 0 436.839 4.517 40 0 IJABRM CCOc1cccc2c(C)nc([N-]c3ncc4c(n3)C[C@H](c3cccs3)CC4=O)nc12 ZINC000010157491 556327260 /nfs/dbraw/zinc/32/72/60/556327260.db2.gz MYCIAWMTUYUEPY-AWEZNQCLSA-N -1 0 431.521 4.845 40 0 IJABRM CCCCOc1ccc(C(=O)[O-])cc1-c1cc(-c2ccccc2OC)n(C[C@H](O)CC)n1 ZINC000257228464 556708884 /nfs/dbraw/zinc/70/88/84/556708884.db2.gz FTYYMZZOUNFXAU-GOSISDBHSA-N -1 0 438.524 4.874 40 0 IJABRM O=C([O-])Cc1sc(Nc2ccc(I)cc2)nc1-c1cccs1 ZINC000408893652 556879836 /nfs/dbraw/zinc/87/98/36/556879836.db2.gz HJENYMUBDWXVBK-UHFFFAOYSA-N -1 0 442.303 4.847 40 0 IJABRM CC1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000071979887 556890071 /nfs/dbraw/zinc/89/00/71/556890071.db2.gz QJDHUBSCSIKUDD-FBUIMKQZSA-N -1 0 439.352 4.556 40 0 IJABRM O=C([O-])Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)c2ccccc21 ZINC000409135040 556968915 /nfs/dbraw/zinc/96/89/15/556968915.db2.gz QVWQYMYLPWJGIB-NVMNQCDNSA-N -1 0 426.881 4.616 40 0 IJABRM O=C([O-])c1ccc(COc2ccccc2/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000409174404 556984963 /nfs/dbraw/zinc/98/49/63/556984963.db2.gz SDMPZXBIKFRIIB-DEDYPNTBSA-N -1 0 448.862 4.715 40 0 IJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCSC(C)(C)C)ccc2Cl)cc1 ZINC000409410566 557103594 /nfs/dbraw/zinc/10/35/94/557103594.db2.gz OCBOKFIDZRIVAV-UHFFFAOYSA-N -1 0 441.018 4.711 40 0 IJABRM Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCCC3)ccc2C)c1 ZINC000409410833 557103803 /nfs/dbraw/zinc/10/38/03/557103803.db2.gz QXKLMDDRSSAGQW-UHFFFAOYSA-N -1 0 446.638 4.900 40 0 IJABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(F)c1 ZINC000008810096 557171826 /nfs/dbraw/zinc/17/18/26/557171826.db2.gz GICOUKRCTIIGNE-UHFFFAOYSA-N -1 0 448.903 4.849 40 0 IJABRM C[C@@]1(O)CC(=O)C(=C([O-])c2ccccc2)[C@H](c2ccc(F)cc2)[C@@H]1C(=O)c1ccccc1 ZINC000100638839 557267241 /nfs/dbraw/zinc/26/72/41/557267241.db2.gz JTNXADANTWLGDK-QRXMYIDTSA-N -1 0 430.475 4.631 40 0 IJABRM O=C(CN1C(=O)S/C(=C\c2cc(Cl)cc(Cl)c2[O-])C1=O)Nc1ccccc1F ZINC000408943872 557316532 /nfs/dbraw/zinc/31/65/32/557316532.db2.gz ZHWLJDOUDUKRNT-NSIKDUERSA-N -1 0 441.267 4.513 40 0 IJABRM CC(C)n1c(Cl)nc2cc(C(=O)N(Cc3ccco3)Cc3ccc(C(=O)[O-])o3)ccc21 ZINC000222553627 557350783 /nfs/dbraw/zinc/35/07/83/557350783.db2.gz UUYUWQJKJHXSDK-UHFFFAOYSA-N -1 0 441.871 4.997 40 0 IJABRM Cc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)cc1 ZINC000014154839 557426446 /nfs/dbraw/zinc/42/64/46/557426446.db2.gz XWIHCCYJLCREEA-UHFFFAOYSA-N -1 0 428.941 4.688 40 0 IJABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccccc3C)ccc2Cl)c1C ZINC000014155149 557426897 /nfs/dbraw/zinc/42/68/97/557426897.db2.gz JDYGJXKKZMRDAI-UHFFFAOYSA-N -1 0 442.968 4.996 40 0 IJABRM CC[C@H](NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 ZINC000223245363 557450708 /nfs/dbraw/zinc/45/07/08/557450708.db2.gz CNPZGOPHHIKMRP-NRFANRHFSA-N -1 0 438.549 4.686 40 0 IJABRM O=C([O-])c1cc(Br)ccc1NC(=S)NC(=O)c1ccc(Cl)cc1Cl ZINC000016384912 557472782 /nfs/dbraw/zinc/47/27/82/557472782.db2.gz NHQZIWYXSJHZDP-UHFFFAOYSA-N -1 0 448.125 4.581 40 0 IJABRM CC(C)COc1cccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)[O-])c1 ZINC000016575352 557474355 /nfs/dbraw/zinc/47/43/55/557474355.db2.gz AJCKUBUMNCYYFV-UHFFFAOYSA-N -1 0 441.336 4.853 40 0 IJABRM COc1ccc(-c2c/c(=N\[C@H](CCSC)C(=O)[O-])c3cc(C)c(C)cc3o2)cc1OC ZINC000016738659 557475587 /nfs/dbraw/zinc/47/55/87/557475587.db2.gz MZOJDDAAHPPERT-UPZJTNLBSA-N -1 0 441.549 4.841 40 0 IJABRM C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118913746 557493459 /nfs/dbraw/zinc/49/34/59/557493459.db2.gz XBSQTYHEGZTYJE-ZDGMZQSNSA-N -1 0 433.633 4.623 40 0 IJABRM COc1cc2c(cc1S(=O)(=O)[N-]c1nnc(SCc3ccccc3)s1)CCCC2 ZINC000223797290 557514732 /nfs/dbraw/zinc/51/47/32/557514732.db2.gz PEGGDYUJYVRETD-UHFFFAOYSA-N -1 0 447.607 4.519 40 0 IJABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2cccc(C(F)(F)F)c2)cc1 ZINC000223874666 557524015 /nfs/dbraw/zinc/52/40/15/557524015.db2.gz PGDVLZISWDAWRR-UHFFFAOYSA-N -1 0 448.466 4.745 40 0 IJABRM O=C(NCCc1ccc(Cl)cc1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000223953837 557533840 /nfs/dbraw/zinc/53/38/40/557533840.db2.gz XOACEFFXNHOAAB-UHFFFAOYSA-N -1 0 449.359 4.767 40 0 IJABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCc3ccc(F)cc3)ccc2Cl)c1 ZINC000223958706 557534610 /nfs/dbraw/zinc/53/46/10/557534610.db2.gz MINLYIVAKCBUFQ-UHFFFAOYSA-N -1 0 446.931 4.561 40 0 IJABRM CC[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1)c1ccc(C)cc1 ZINC000223986028 557539432 /nfs/dbraw/zinc/53/94/32/557539432.db2.gz QWVZEGLMZAZJRQ-QHCPKHFHSA-N -1 0 438.549 4.686 40 0 IJABRM Cn1c2ccc(S(=O)(=O)[N-]c3cc(Cl)ccc3Oc3ccccc3)cc2sc1=O ZINC000225676023 557761227 /nfs/dbraw/zinc/76/12/27/557761227.db2.gz AVNNEUSBKXJDOJ-UHFFFAOYSA-N -1 0 446.937 4.847 40 0 IJABRM CCCOc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)[O-])cc1 ZINC000033387101 557807790 /nfs/dbraw/zinc/80/77/90/557807790.db2.gz FBLDIXLUNIBPOP-UHFFFAOYSA-N -1 0 427.309 4.607 40 0 IJABRM Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ccc(C(=O)[O-])cc3)o2)c1 ZINC000059179663 557817772 /nfs/dbraw/zinc/81/77/72/557817772.db2.gz QNEGRVMMPMCEPT-UHFFFAOYSA-N -1 0 441.509 4.509 40 0 IJABRM COc1ccccc1[C@H]1CCCN1c1ncc(C(=O)[O-])c(CCCN(C)c2ccccc2)n1 ZINC000257267283 568696500 /nfs/dbraw/zinc/69/65/00/568696500.db2.gz MGPZAXBLHABNPL-HSZRJFAPSA-N -1 0 446.551 4.594 40 0 IJABRM COc1cccc(CN(C(=O)COc2c(OC)cccc2C(=O)[O-])[C@H](C)c2ccccc2)c1 ZINC000257293445 568708138 /nfs/dbraw/zinc/70/81/38/568708138.db2.gz QPLNHKQMAODBKC-GOSISDBHSA-N -1 0 449.503 4.571 40 0 IJABRM CC(C)(C)CC(=O)N1CCC[C@]2(CO[C@H]3c4ccccc4O[C@](C)(CCC(=O)[O-])[C@@H]3C2)C1 ZINC000257324161 568721853 /nfs/dbraw/zinc/72/18/53/568721853.db2.gz WNMDGBSEHAQVLK-LMRXRJEBSA-N -1 0 443.584 4.825 40 0 IJABRM COc1ccc([C@@H]2c3c(n[nH]c3-c3ccc(C)cc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000002751006 568788932 /nfs/dbraw/zinc/78/89/32/568788932.db2.gz AOFVNEWOAJMCCZ-XMMPIXPASA-N -1 0 439.471 4.842 40 0 IJABRM CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)cc1 ZINC000107830841 569251370 /nfs/dbraw/zinc/25/13/70/569251370.db2.gz AIICDYFYACWAED-UHFFFAOYSA-N -1 0 430.913 4.792 40 0 IJABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N(C)Cc3ccccc3)ccc2Cl)c1 ZINC000108213496 569252669 /nfs/dbraw/zinc/25/26/69/569252669.db2.gz NXJLCCGLOICTIQ-UHFFFAOYSA-N -1 0 428.941 4.721 40 0 IJABRM COC(=O)c1ccc(CS(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)cc1 ZINC000020494548 522049114 /nfs/dbraw/zinc/04/91/14/522049114.db2.gz UNXNFAYATAEDEE-UHFFFAOYSA-N -1 0 431.897 4.861 40 0 IJABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2ccc(OC(C)C)cc2)cc1 ZINC000020460101 525615314 /nfs/dbraw/zinc/61/53/14/525615314.db2.gz LWMAGDHQLZFDMT-UHFFFAOYSA-N -1 0 438.549 4.513 40 0 IJABRM O=C([O-])c1ccc(NC(=O)c2cc(I)ccc2Cl)cc1Cl ZINC000020436217 526377082 /nfs/dbraw/zinc/37/70/82/526377082.db2.gz BNUOJDXFBJMULY-UHFFFAOYSA-N -1 0 436.032 4.549 40 0 IJABRM CCOC(=O)Nc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)ccc1OCC ZINC000408588687 555940857 /nfs/dbraw/zinc/94/08/57/555940857.db2.gz XTRDXSNRJZPTHR-UHFFFAOYSA-N -1 0 433.313 4.761 40 0 IJABRM COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])cc(Cl)c1OCc1ccccc1 ZINC000408632061 556000287 /nfs/dbraw/zinc/00/02/87/556000287.db2.gz JNIGISDEIFHHLX-YVLHZVERSA-N -1 0 432.885 4.837 40 0 IJABRM CCCc1nc(SC(=Cc2cc(Br)ccc2OC(C)C)C(=O)[O-])n[nH]1 ZINC000408632160 556005341 /nfs/dbraw/zinc/00/53/41/556005341.db2.gz OEIJMKOTEAXBQT-NTEUORMPSA-N -1 0 426.336 4.525 40 0 IJABRM O=C([O-])/C(=C/c1ccc(Br)o1)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408632362 556005708 /nfs/dbraw/zinc/00/57/08/556005708.db2.gz DYKAJMUGCSDAJW-XFFZJAGNSA-N -1 0 427.663 4.963 40 0 IJABRM CCOc1ccc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc1OC ZINC000408634091 556010601 /nfs/dbraw/zinc/01/06/01/556010601.db2.gz OWAUBABKOHHGNW-BOPFTXTBSA-N -1 0 431.901 4.750 40 0 IJABRM CCOC(=O)COc1ccc2ccccc2c1/C=C(\Sc1nc2ccccc2[nH]1)C(=O)[O-] ZINC000408634953 556011928 /nfs/dbraw/zinc/01/19/28/556011928.db2.gz VTBMVSLSTOFYPT-BKUYFWCQSA-N -1 0 448.500 4.876 40 0 IJABRM Cc1nc([N-]c2nc3ccccc3o2)ncc1C(=O)N1CCC(Cc2ccccc2)CC1 ZINC000010157591 556327228 /nfs/dbraw/zinc/32/72/28/556327228.db2.gz SORXCAASPDNGGZ-UHFFFAOYSA-N -1 0 427.508 4.765 40 0 IJABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)[C@H](C)Sc2ccccc2)cc1 ZINC000015437424 556527554 /nfs/dbraw/zinc/52/75/54/556527554.db2.gz CMUGJTVNIRNRLU-INIZCTEOSA-N -1 0 442.562 4.615 40 0 IJABRM O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000015526237 556533093 /nfs/dbraw/zinc/53/30/93/556533093.db2.gz OARTYIOTUFYLNV-UHFFFAOYSA-N -1 0 441.578 4.792 40 0 IJABRM Cc1cc(Cl)ccc1S(=O)(=O)NC[C@@H]1C2CCC(CC2)[C@@H]1/C=C\CCCC(=O)[O-] ZINC000033971028 556570469 /nfs/dbraw/zinc/57/04/69/556570469.db2.gz VVEXPDRCGCQELD-MSSFHCMRSA-N -1 0 440.005 4.790 40 0 in-vitro IJABRM Cc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(F)(F)F)ccc1N1CCCC1=O ZINC000044902077 556678110 /nfs/dbraw/zinc/67/81/10/556678110.db2.gz ZYMQYNOSDMSWGB-UHFFFAOYSA-N -1 0 432.851 4.595 40 0 IJABRM C[C@@]1(Cc2ccc(F)cc2)Cc2cc(C(=O)N(CCc3ccccc3)CC(=O)[O-])ccc2O1 ZINC000257202031 556701306 /nfs/dbraw/zinc/70/13/06/556701306.db2.gz AKECTZHABDWPPC-HHHXNRCGSA-N -1 0 447.506 4.532 40 0 IJABRM C[C@@]1(Cc2ccccc2)Cc2cc(C(=O)N(CCCc3ccccc3)CC(=O)[O-])ccc2O1 ZINC000257225687 556708270 /nfs/dbraw/zinc/70/82/70/556708270.db2.gz FHJBUQFYMONONY-MUUNZHRXSA-N -1 0 443.543 4.783 40 0 IJABRM O=C([O-])CCc1ccc(-c2ccc(Br)cc2)n1NC(=O)c1ccccc1Cl ZINC000408971702 556902786 /nfs/dbraw/zinc/90/27/86/556902786.db2.gz JVCNBVPXANSTDZ-UHFFFAOYSA-N -1 0 447.716 4.972 40 0 IJABRM O=C([O-])CN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)C1=O ZINC000409138372 556970732 /nfs/dbraw/zinc/97/07/32/556970732.db2.gz ASJUNMPKCZBYGK-LZYBPNLTSA-N -1 0 438.288 4.693 40 0 IJABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccccc2)ccc1Cl ZINC000409384042 557091823 /nfs/dbraw/zinc/09/18/23/557091823.db2.gz XMGRFPPTVYSWKH-INIZCTEOSA-N -1 0 428.941 4.940 40 0 IJABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1)/C(=C/c1ccco1)c1ccccc1 ZINC000215823329 557136455 /nfs/dbraw/zinc/13/64/55/557136455.db2.gz BIZQGGSTLZDFFW-XQNSMLJCSA-N -1 0 445.500 4.655 40 0 IJABRM C[C@H](Nc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCC1=CCCCC1)c1ccccc1 ZINC000217454725 557169328 /nfs/dbraw/zinc/16/93/28/557169328.db2.gz IJYJSJIZOSVAJF-KRWDZBQOSA-N -1 0 428.554 4.727 40 0 IJABRM CSc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)c(F)c1 ZINC000008810915 557173948 /nfs/dbraw/zinc/17/39/48/557173948.db2.gz SQQSGAFOSILORX-UHFFFAOYSA-N -1 0 434.489 4.740 40 0 IJABRM CN(CCc1ccccc1)c1ncc(C(=O)[O-])c(CCc2cc(Cl)cc(Cl)c2)n1 ZINC000585265580 557205906 /nfs/dbraw/zinc/20/59/06/557205906.db2.gz OJVCIHWESSJDJH-UHFFFAOYSA-N -1 0 430.335 4.946 40 0 IJABRM COc1ccc([C@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@]32C)cc1 ZINC000102696260 557305525 /nfs/dbraw/zinc/30/55/25/557305525.db2.gz FGXUFWKNTABFFK-SLSDLSHTSA-N -1 0 448.906 4.790 40 0 IJABRM C[C@H](CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-] ZINC000118931847 557407353 /nfs/dbraw/zinc/40/73/53/557407353.db2.gz YTJNQAHVNWYWIX-COKCPPFLSA-N -1 0 446.628 4.891 40 0 IJABRM O=C(NCc1ccc(Cl)cc1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000014155278 557426795 /nfs/dbraw/zinc/42/67/95/557426795.db2.gz WDYMNUNEEGTBOJ-UHFFFAOYSA-N -1 0 435.332 4.724 40 0 IJABRM Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2C)cc1C ZINC000014155872 557427470 /nfs/dbraw/zinc/42/74/70/557427470.db2.gz WEQVGDBFYXUFHK-UHFFFAOYSA-N -1 0 430.476 4.943 40 0 IJABRM COC(=O)c1ccc(F)c(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)c1 ZINC000223429661 557471240 /nfs/dbraw/zinc/47/12/40/557471240.db2.gz XTPMMUPZUHSAOR-UHFFFAOYSA-N -1 0 435.860 4.859 40 0 IJABRM CCCCOc1cccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)[O-])c1 ZINC000016639317 557475200 /nfs/dbraw/zinc/47/52/00/557475200.db2.gz NVZBKFMEGVWCST-UHFFFAOYSA-N -1 0 441.336 4.997 40 0 IJABRM C[C@@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118913745 557493539 /nfs/dbraw/zinc/49/35/39/557493539.db2.gz XBSQTYHEGZTYJE-AYAGZPFSSA-N -1 0 433.633 4.623 40 0 IJABRM COC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118930840 557493737 /nfs/dbraw/zinc/49/37/37/557493737.db2.gz HAKHLVOKNOTMNL-YYDZWEDWSA-N -1 0 432.557 4.515 40 0 IJABRM COc1cccc(Oc2ccc(Cl)cc2[N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000223645920 557496186 /nfs/dbraw/zinc/49/61/86/557496186.db2.gz YZVPSKCJMBDJLP-UHFFFAOYSA-N -1 0 447.896 4.713 40 0 IJABRM C[C@@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1)c1ccccc1 ZINC000223954682 557533776 /nfs/dbraw/zinc/53/37/76/557533776.db2.gz QOQNBIMIOFGHHV-INIZCTEOSA-N -1 0 428.941 4.674 40 0 IJABRM COCc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)c1 ZINC000223959815 557534889 /nfs/dbraw/zinc/53/48/89/557534889.db2.gz LGNMHBMMIVUJDU-UHFFFAOYSA-N -1 0 444.940 4.848 40 0 IJABRM Cc1ccccc1[C@H](NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1)C(C)C ZINC000223998865 557541947 /nfs/dbraw/zinc/54/19/47/557541947.db2.gz UAOSMYRODPGNOS-OAQYLSRUSA-N -1 0 428.579 4.984 40 0 IJABRM CCCOc1cccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)[O-])c1 ZINC000027830988 557589145 /nfs/dbraw/zinc/58/91/45/557589145.db2.gz OJCCQGPKKGYATD-UHFFFAOYSA-N -1 0 427.309 4.607 40 0 IJABRM Cc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)[O-])cc2)c2cccc3cccnc32)cc1 ZINC000059472968 557821937 /nfs/dbraw/zinc/82/19/37/557821937.db2.gz FHNJFWYBKAIEAF-UHFFFAOYSA-N -1 0 432.501 4.637 40 0 IJABRM C[C@@H]1CN2C(=N[C@H](c3ccccn3)[C@H]2c2ccccc2OCc2ccc(C(=O)[O-])cc2)S1 ZINC000260775008 557855319 /nfs/dbraw/zinc/85/53/19/557855319.db2.gz ORCLPLOAOKBYGB-ZGNKEGEESA-N -1 0 445.544 4.948 40 0 IJABRM C[C@@H](CCC(=O)NCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253609842 568644123 /nfs/dbraw/zinc/64/41/23/568644123.db2.gz XBSQTYHEGZTYJE-XEZUMUOMSA-N -1 0 433.633 4.623 40 0 IJABRM COc1ccccc1CN(CC(=O)[O-])C(=O)CCn1c2ccccc2nc1C1CCCCC1 ZINC000257274668 568699625 /nfs/dbraw/zinc/69/96/25/568699625.db2.gz NMAJJTQOVOCGKQ-UHFFFAOYSA-N -1 0 449.551 4.596 40 0 IJABRM CCn1cc(CCc2nc(NCCOc3cccc(F)c3)ncc2C(=O)[O-])c2ccccc21 ZINC000257295249 568708859 /nfs/dbraw/zinc/70/88/59/568708859.db2.gz QXOWEKYYIYFDLC-UHFFFAOYSA-N -1 0 448.498 4.565 40 0 IJABRM Cc1ccccc1CCN(CC(=O)[O-])C(=O)c1ccc2c(c1)C[C@@](C)(Cc1ccccc1)O2 ZINC000257296715 568709818 /nfs/dbraw/zinc/70/98/18/568709818.db2.gz REBILDIPPPCJBB-MUUNZHRXSA-N -1 0 443.543 4.701 40 0 IJABRM CCOc1ccc(CC(=O)[O-])cc1-c1cc(-c2ccc(Cl)cc2)n(C[C@H](O)CC)n1 ZINC000257321380 568720432 /nfs/dbraw/zinc/72/04/32/568720432.db2.gz WBKVBQNFIHBTRA-GOSISDBHSA-N -1 0 428.916 4.667 40 0 IJABRM CC(C)c1cc(C(=O)Nc2ccccc2)c(NC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])s1 ZINC000017094937 569173174 /nfs/dbraw/zinc/17/31/74/569173174.db2.gz ITZYXHBHKCGWKW-CFGMGRTJSA-N -1 0 426.538 4.809 40 0 IJABRM O=C(c1ccccc1[N-]S(=O)(=O)Cc1c(Cl)cccc1Cl)N1CCCCCC1 ZINC000026111042 569242126 /nfs/dbraw/zinc/24/21/26/569242126.db2.gz PRSXEZXUGSWKKZ-UHFFFAOYSA-N -1 0 441.380 4.952 40 0 IJABRM CC[C@@H](C)Oc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1OC ZINC000033915397 569247068 /nfs/dbraw/zinc/24/70/68/569247068.db2.gz LBLJNQYMVJXXRM-AZZDOICSSA-N -1 0 432.860 4.621 40 0 IJABRM COc1ccc(-n2c(COc3cccc4ccccc43)nnc2S[C@H](C)C(=O)[O-])cc1 ZINC000006177452 193888460 /nfs/dbraw/zinc/88/84/60/193888460.db2.gz HAYWXRVSUJCEJL-OAHLLOKOSA-N -1 0 435.505 4.573 40 0 IJABRM C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000020488722 525988695 /nfs/dbraw/zinc/98/86/95/525988695.db2.gz KOXHRXBRPVFEAR-CQSZACIVSA-N -1 0 447.969 4.655 40 0 IJABRM COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)cc1 ZINC000034763121 555508531 /nfs/dbraw/zinc/50/85/31/555508531.db2.gz UFEJYDYTEKJPAG-UHFFFAOYSA-N -1 0 430.913 4.710 40 0 IJABRM Cc1c([C@@H](c2cccs2)c2c([O-])c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C ZINC000009673303 555628146 /nfs/dbraw/zinc/62/81/46/555628146.db2.gz WLUZGSBRFCYGCR-OAQYLSRUSA-N -1 0 444.512 4.538 40 0 IJABRM Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(F)(F)F)cc1C(=O)N1CCCC1 ZINC000408602854 555971729 /nfs/dbraw/zinc/97/17/29/555971729.db2.gz JMBQPFOGDCWFHK-UHFFFAOYSA-N -1 0 446.878 4.704 40 0 IJABRM CCCc1nc(SC(=Cc2ccc(OCc3ccccc3)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408632850 556004998 /nfs/dbraw/zinc/00/49/98/556004998.db2.gz UFBUPKWVEKZUFW-UYRXBGFRSA-N -1 0 425.510 4.563 40 0 IJABRM CCOc1ccc(C=C(Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)[O-])cc1 ZINC000408633521 556008303 /nfs/dbraw/zinc/00/83/03/556008303.db2.gz ZFWNUJBQFHOLEU-YVLHZVERSA-N -1 0 431.901 4.750 40 0 IJABRM O=C(COc1ccccc1Cl)Nc1cc(Br)c([O-])c(Br)c1 ZINC000032116657 556532409 /nfs/dbraw/zinc/53/24/09/556532409.db2.gz LWIPMVLERJMCIG-UHFFFAOYSA-N -1 0 435.499 4.588 40 0 IJABRM CC(C)c1ccc(CN(C)C(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1 ZINC000015386993 556523959 /nfs/dbraw/zinc/52/39/59/556523959.db2.gz KZMVFPIKEZRCIN-UHFFFAOYSA-N -1 0 428.579 4.945 40 0 IJABRM O=C(Nc1cc(Br)c([O-])c(Br)c1)c1ccc(Br)o1 ZINC000032116463 556532178 /nfs/dbraw/zinc/53/21/78/556532178.db2.gz WEKFQMRMFCSCRI-UHFFFAOYSA-N -1 0 439.885 4.525 40 0 IJABRM Cc1ccc(OCC(=O)Nc2cc(Br)c([O-])c(Br)c2)c(C)c1 ZINC000032116552 556532398 /nfs/dbraw/zinc/53/23/98/556532398.db2.gz PPDBWLZMSQCTSD-UHFFFAOYSA-N -1 0 429.108 4.552 40 0 IJABRM Cc1ccc(CSCCNC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1 ZINC000013681158 556556724 /nfs/dbraw/zinc/55/67/24/556556724.db2.gz MOHWNWQQABRJLD-UHFFFAOYSA-N -1 0 446.619 4.521 40 0 IJABRM CCc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000101072397 556653715 /nfs/dbraw/zinc/65/37/15/556653715.db2.gz BPDUHMYHHKIDAT-VABKMULXSA-N -1 0 432.907 4.954 40 0 IJABRM CCOc1ccc([C@H](C)NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000044846742 556669779 /nfs/dbraw/zinc/66/97/79/556669779.db2.gz PULJBIWQIYDRBX-SFHVURJKSA-N -1 0 438.549 4.686 40 0 IJABRM Cc1ccc(S(=O)(=O)Nc2cc(Br)ccc2-c2ccc(C(=O)[O-])o2)cc1 ZINC000226353625 556684804 /nfs/dbraw/zinc/68/48/04/556684804.db2.gz YRXZIGMNXYRSLY-UHFFFAOYSA-N -1 0 436.283 4.517 40 0 IJABRM COc1cc(NC(=O)CSc2cc(C)c3cc(C)cc(C)c3n2)c(C(=O)[O-])cc1OC ZINC000000902940 556742323 /nfs/dbraw/zinc/74/23/23/556742323.db2.gz AXZOFKLJCFPZFW-UHFFFAOYSA-N -1 0 440.521 4.606 40 0 IJABRM COc1ccc(C)cc1NC1NC(=O)/C(=C/c2ccc(-c3ccccc3C(=O)[O-])o2)S1 ZINC000408810530 556862084 /nfs/dbraw/zinc/86/20/84/556862084.db2.gz TWBRIUQVMIMGQE-UHFFFAOYSA-N -1 0 435.481 4.725 40 0 IJABRM CC[C@@H]1CCC2=C(C1)[C@@](O)(C(F)(F)F)N(C(=O)CSCc1ccccc1Cl)N2 ZINC000409178762 556987274 /nfs/dbraw/zinc/98/72/74/556987274.db2.gz OHPVHXMDCBHDOW-RVZJWNSFSA-N -1 0 434.911 4.849 40 0 IJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccccc3)ccc2Cl)c(C)c1 ZINC000409380933 557095245 /nfs/dbraw/zinc/09/52/45/557095245.db2.gz KDFPLYAPZHEKRT-UHFFFAOYSA-N -1 0 428.941 4.688 40 0 IJABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(F)c1 ZINC000008810084 557171780 /nfs/dbraw/zinc/17/17/80/557171780.db2.gz AHLKCBDOWRMFDS-UHFFFAOYSA-N -1 0 434.876 4.541 40 0 IJABRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1ccc2ccccc2c1 ZINC000009142284 557182123 /nfs/dbraw/zinc/18/21/23/557182123.db2.gz RCTLCIPCNXYLBY-UHFFFAOYSA-N -1 0 447.589 4.544 40 0 IJABRM C[C@@H](NC(=O)c1ccccc1[N-]S(=O)(=O)Cc1ccc(Cl)cc1)c1ccccc1 ZINC000009694956 557192722 /nfs/dbraw/zinc/19/27/22/557192722.db2.gz VHCQIHILIKREOE-MRXNPFEDSA-N -1 0 428.941 4.773 40 0 IJABRM CCCOc1ccc2c(c1)[C@H]1O[C@@H](COc3ccccc3)[C@@H](C(=O)[O-])C[C@@H]1C(C)(C)O2 ZINC000585264868 557205137 /nfs/dbraw/zinc/20/51/37/557205137.db2.gz RQJZJPSHPLGOII-BAMDZGJYSA-N -1 0 426.509 4.872 40 0 IJABRM COc1ccc2c(c1)[C@H]1O[C@@H](COc3ccccc3Cl)[C@@H](C(=O)[O-])C[C@@H]1C(C)(C)O2 ZINC000585264816 557205227 /nfs/dbraw/zinc/20/52/27/557205227.db2.gz PHWVKDYXZGCBQK-SNHGZMDHSA-N -1 0 432.900 4.746 40 0 IJABRM C[C@@]1(O)CC(=O)C(=C([O-])c2ccccc2)[C@H](c2cccc(F)c2)[C@@H]1C(=O)c1ccccc1 ZINC000100637378 557267033 /nfs/dbraw/zinc/26/70/33/557267033.db2.gz ATKPPXARVSMIPU-QRXMYIDTSA-N -1 0 430.475 4.631 40 0 IJABRM Cc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)c2ccccc2)cc1 ZINC000100638747 557267289 /nfs/dbraw/zinc/26/72/89/557267289.db2.gz SPFVZACNGAUKRH-MEWSVHOLSA-N -1 0 426.512 4.801 40 0 IJABRM CC(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000008444575 557276393 /nfs/dbraw/zinc/27/63/93/557276393.db2.gz LJFLXWUVAAVKBK-ATLSCFEFSA-N -1 0 427.522 4.666 40 0 IJABRM O=C([O-])CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000113884067 557378052 /nfs/dbraw/zinc/37/80/52/557378052.db2.gz VDLBBHQQHAWLAK-UHFFFAOYSA-N -1 0 429.108 4.580 40 0 IJABRM CC(=O)O[C@H]1[C@@H](CC(=O)[O-])C[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118929785 557406930 /nfs/dbraw/zinc/40/69/30/557406930.db2.gz ZCECNGOCGUYLHX-CEQOQNILSA-N -1 0 434.573 4.593 40 0 IJABRM CC(C)c1nc(Cc2ccc([N-]S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)no1 ZINC000222992114 557413186 /nfs/dbraw/zinc/41/31/86/557413186.db2.gz LZSFZNLPDZUMDJ-UHFFFAOYSA-N -1 0 426.325 4.891 40 0 IJABRM COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc2)cc1 ZINC000014038482 557420084 /nfs/dbraw/zinc/42/00/84/557420084.db2.gz JQGJOJZRAVGIPW-UHFFFAOYSA-N -1 0 440.521 4.536 40 0 IJABRM Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccc(Cl)cc3)ccc2C)c1 ZINC000014154223 557425942 /nfs/dbraw/zinc/42/59/42/557425942.db2.gz YKAQOIUVJXTBNR-UHFFFAOYSA-N -1 0 442.968 4.996 40 0 IJABRM CCCCn1nc(C)c(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)c1C ZINC000014405615 557443611 /nfs/dbraw/zinc/44/36/11/557443611.db2.gz ZYQOBEBQGUCATB-UHFFFAOYSA-N -1 0 440.569 4.662 40 0 IJABRM COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(C(=O)[O-])c(Cl)cc1Cl ZINC000020152277 557508762 /nfs/dbraw/zinc/50/87/62/557508762.db2.gz LLRNNKCZRDPSPV-UHFFFAOYSA-N -1 0 449.315 4.980 40 0 IJABRM CC(C)(C)c1ccc(CNC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1 ZINC000224086855 557558854 /nfs/dbraw/zinc/55/88/54/557558854.db2.gz VOBCRNDTDPBLMX-UHFFFAOYSA-N -1 0 428.579 4.776 40 0 IJABRM O=C([O-])c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2)cc1 ZINC000224177828 557571255 /nfs/dbraw/zinc/57/12/55/557571255.db2.gz ZSSWJKPLWRBKTM-XZOQPEGZSA-N -1 0 440.528 4.748 40 0 IJABRM O=C([O-])c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)cc1 ZINC000225027451 557679757 /nfs/dbraw/zinc/67/97/57/557679757.db2.gz MMTIRIULCPAIHH-VXKWHMMOSA-N -1 0 433.533 4.955 40 0 IJABRM CCCCOc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(C(=O)[O-])cc2Cl)cc1 ZINC000059843182 557827596 /nfs/dbraw/zinc/82/75/96/557827596.db2.gz KPBGDEDEMWFHMA-UHFFFAOYSA-N -1 0 441.336 4.997 40 0 IJABRM O=C([O-])COc1cc2c(cc1-c1cc(-c3ccc(F)cc3)n(Cc3ccccc3)n1)OCO2 ZINC000257213379 568671279 /nfs/dbraw/zinc/67/12/79/568671279.db2.gz CHHYGRZPRNVDEP-UHFFFAOYSA-N -1 0 446.434 4.597 40 0 IJABRM COc1ccc(CN(C(=O)COc2c(OC)cccc2C(=O)[O-])[C@@H](C)c2ccccc2)cc1 ZINC000257261126 568693614 /nfs/dbraw/zinc/69/36/14/568693614.db2.gz LFUQGESBUMNPMK-SFHVURJKSA-N -1 0 449.503 4.571 40 0 IJABRM Cc1cc(O)cc(C)c1C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000098089160 568935446 /nfs/dbraw/zinc/93/54/46/568935446.db2.gz RHSSAHKTHNKPGU-XMMPIXPASA-N -1 0 431.488 4.543 40 0 IJABRM CC[C@H](C)Oc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1OC ZINC000033915401 569247084 /nfs/dbraw/zinc/24/70/84/569247084.db2.gz LBLJNQYMVJXXRM-AAWHYMEISA-N -1 0 432.860 4.621 40 0 IJABRM C/C(=C\C(=O)Nc1ccc(SCCC(=O)Nc2cccc(Cl)c2C)cc1)C(=O)[O-] ZINC000035958351 569248658 /nfs/dbraw/zinc/24/86/58/569248658.db2.gz XANXYGOVVQSVOZ-OUKQBFOZSA-N -1 0 432.929 4.739 40 0 IJABRM COc1cc(/C=C/C(=O)N[C@@H](C(=O)[O-])C(C)C)ccc1OCc1ccc(C(C)(C)C)cc1 ZINC000062715793 569288698 /nfs/dbraw/zinc/28/86/98/569288698.db2.gz PDRVCZGLGQHKLT-FPSGLDNTSA-N -1 0 439.552 4.810 40 0 IJABRM CC(C)OC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000035897966 519751839 /nfs/dbraw/zinc/75/18/39/519751839.db2.gz GWUDJFDDNGZWMP-NONVJHHQSA-N -1 0 443.496 4.581 40 0 IJABRM O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000001935336 555725443 /nfs/dbraw/zinc/72/54/43/555725443.db2.gz MAZKFDQTWCWKNK-VZUCSPMQSA-N -1 0 448.331 4.841 40 0 IJABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)NCc3ccccc3C)ccc2Cl)c1 ZINC000408544426 555792028 /nfs/dbraw/zinc/79/20/28/555792028.db2.gz JAULOPHBQJLVQZ-UHFFFAOYSA-N -1 0 442.968 4.996 40 0 IJABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2Oc2ccccc2)cc1C(=O)NCC(C)C ZINC000408596169 555963182 /nfs/dbraw/zinc/96/31/82/555963182.db2.gz TTXCLUBDUJHDDG-UHFFFAOYSA-N -1 0 438.549 4.974 40 0 IJABRM CNC(=O)c1cc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)ccc1C ZINC000408601751 555970160 /nfs/dbraw/zinc/97/01/60/555970160.db2.gz HAXUIFHPUKILLX-UHFFFAOYSA-N -1 0 430.913 4.601 40 0 IJABRM CCN(CC)c1ccc(C=C(Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)[O-])o1 ZINC000408630856 556001743 /nfs/dbraw/zinc/00/17/43/556001743.db2.gz DFQGBKKBYKVKRE-WJDWOHSUSA-N -1 0 448.932 4.791 40 0 IJABRM Cc1ccc(C23C[C@H]4C[C@H](CC(NC(=O)N[C@@H](Cc5ccccc5)C(=O)[O-])(C4)C2)C3)cc1 ZINC000009909567 556316717 /nfs/dbraw/zinc/31/67/17/556316717.db2.gz BUVCHKAYHGCCLS-YPRUWYEXSA-N -1 0 432.564 4.581 40 0 IJABRM Cc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)cc1 ZINC000030752809 556503478 /nfs/dbraw/zinc/50/34/78/556503478.db2.gz CSXHLOPOLUKPID-INIZCTEOSA-N -1 0 428.941 4.940 40 0 IJABRM CCOc1ccc([C@@H](C)NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000044846738 556669784 /nfs/dbraw/zinc/66/97/84/556669784.db2.gz PULJBIWQIYDRBX-GOSISDBHSA-N -1 0 438.549 4.686 40 0 IJABRM CC1=CC[C@@](C(=O)[O-])(C(=O)NCc2ccccc2)[C@@H](c2ccc(Br)cc2)C1 ZINC000001061105 556749963 /nfs/dbraw/zinc/74/99/63/556749963.db2.gz MQIMVMXYDUSLQN-KNQAVFIVSA-N -1 0 428.326 4.660 40 0 IJABRM Cn1c(C(=O)N2CCC[C@H]2c2cccc([N-]c3nncs3)n2)cc2cc(Cl)ccc21 ZINC000072375444 556951322 /nfs/dbraw/zinc/95/13/22/556951322.db2.gz FLZMMIJFMKTPST-KRWDZBQOSA-N -1 0 438.944 4.799 40 0 IJABRM CC[C@@H]1CCC2=C(C1)[C@](O)(C(F)(F)F)N(C(=O)CSCc1ccccc1Cl)N2 ZINC000409178759 556987372 /nfs/dbraw/zinc/98/73/72/556987372.db2.gz OHPVHXMDCBHDOW-IAISJRAMSA-N -1 0 434.911 4.849 40 0 IJABRM O=C([O-])c1cc(NC(=O)c2ccccc2I)c(Cl)cc1Cl ZINC000020137851 556988807 /nfs/dbraw/zinc/98/88/07/556988807.db2.gz AXLOCZKUWACFJY-UHFFFAOYSA-N -1 0 436.032 4.549 40 0 IJABRM O=C([O-])c1cc(NC(=S)NC(=O)CSc2ccc(Cl)cc2)c(Cl)cc1Cl ZINC000020153729 556993081 /nfs/dbraw/zinc/99/30/81/556993081.db2.gz GHZLKUINQOJHLQ-UHFFFAOYSA-N -1 0 449.768 4.950 40 0 IJABRM CC1(C)C[C@H](NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)c2ccccc2O1 ZINC000218802269 557216959 /nfs/dbraw/zinc/21/69/59/557216959.db2.gz WKJSIHYJSFQFFV-SFHVURJKSA-N -1 0 442.562 4.581 40 0 IJABRM O=C([O-])CN1C(=O)S/C(=C/c2c(OCc3ccc(F)cc3)ccc3ccccc32)C1=O ZINC000409128483 557303347 /nfs/dbraw/zinc/30/33/47/557303347.db2.gz FCOLTNMEVCRESJ-RGVLZGJSSA-N -1 0 437.448 4.679 40 0 IJABRM Cc1cc(Cl)ccc1NC(=O)C(=O)C(=C([O-])c1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000102953438 557310718 /nfs/dbraw/zinc/31/07/18/557310718.db2.gz JPPDCOCQPIBKKH-NFBKMPQASA-N -1 0 447.874 4.567 40 0 IJABRM O=C([O-])[C@H](Cc1c[nH]c2cc(OCc3ccccc3)ccc12)NC(=O)OCc1ccccc1 ZINC000044909856 557352191 /nfs/dbraw/zinc/35/21/91/557352191.db2.gz GQXHECNPWGJZIF-DEOSSOPVSA-N -1 0 444.487 4.669 40 0 IJABRM O=C([O-])c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCCC2)c1 ZINC000223110045 557432985 /nfs/dbraw/zinc/43/29/85/557432985.db2.gz OWNZSULDNKZEIY-XZOQPEGZSA-N -1 0 446.576 4.876 40 0 IJABRM O=C([O-])c1ccccc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2)o1 ZINC000017095162 557485499 /nfs/dbraw/zinc/48/54/99/557485499.db2.gz HVJDZODHLQNODK-ZRDIBKRKSA-N -1 0 426.881 4.825 40 0 IJABRM C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC=O)CC[C@]4(C)[C@H]3C[C@H](OC=O)[C@]12C ZINC000118927599 557494910 /nfs/dbraw/zinc/49/49/10/557494910.db2.gz JFAHDZYELPHHBK-DMPTYJOPSA-N -1 0 448.600 4.839 40 0 IJABRM COc1ccc(OC)c(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2OC)c1 ZINC000223677505 557500825 /nfs/dbraw/zinc/50/08/25/557500825.db2.gz STLXUJCPMOWSCN-UHFFFAOYSA-N -1 0 449.912 4.959 40 0 IJABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NC[C@H](C)c3ccccc3)ccc2Cl)c1 ZINC000223958924 557534664 /nfs/dbraw/zinc/53/46/64/557534664.db2.gz CNUPKYCDWKDRNP-KRWDZBQOSA-N -1 0 442.968 4.983 40 0 IJABRM Cc1ccccc1[C@@H](NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1)C(C)C ZINC000223998812 557541862 /nfs/dbraw/zinc/54/18/62/557541862.db2.gz UAOSMYRODPGNOS-NRFANRHFSA-N -1 0 428.579 4.984 40 0 IJABRM Cc1nc([N-]S(C)(=O)=O)sc1C(=O)Nc1cc(Cl)ccc1Oc1ccccc1 ZINC000225878876 557788249 /nfs/dbraw/zinc/78/82/49/557788249.db2.gz ZSJHYYQGTRANEW-UHFFFAOYSA-N -1 0 437.930 4.521 40 0 IJABRM CC(C)Oc1ccc(CN(CC(=O)[O-])C(=O)COc2ccccc2Oc2ccccc2)cc1 ZINC000257212281 568671084 /nfs/dbraw/zinc/67/10/84/568671084.db2.gz CCQJBGJFYQBJJC-UHFFFAOYSA-N -1 0 449.503 4.758 40 0 IJABRM Cc1ccc(C(=O)[O-])c(OCC(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C)c2ccccc2)c1 ZINC000257262596 568694441 /nfs/dbraw/zinc/69/44/41/568694441.db2.gz LMAMSTWCIYFAFO-SFHVURJKSA-N -1 0 447.487 4.591 40 0 IJABRM CCCOc1ccc(CC(=O)[O-])cc1-c1cc(-c2cccc(F)c2)n(C[C@H](O)CC)n1 ZINC000257291222 568707440 /nfs/dbraw/zinc/70/74/40/568707440.db2.gz QGDXLHDHOBETDI-LJQANCHMSA-N -1 0 426.488 4.543 40 0 IJABRM C[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1c(F)cccc1C(=O)[O-] ZINC000257295317 568709098 /nfs/dbraw/zinc/70/90/98/568709098.db2.gz QXWHOUHYRFIRSK-INIZCTEOSA-N -1 0 425.431 4.832 40 0 IJABRM CC(C)[C@H]1O[C@H]2c3cc(CCNC(=O)OC(C)(C)C)ccc3OC(C)(C)[C@@H]2C[C@@H]1C(=O)[O-] ZINC000257315790 568717952 /nfs/dbraw/zinc/71/79/52/568717952.db2.gz VCTJDGRRZHAICH-ZSXPUABSSA-N -1 0 447.572 4.728 40 0 IJABRM CCOc1ccc(CC(=O)[O-])cc1-c1cc(-c2ccc(Cl)cc2)n(C[C@@H](O)CC)n1 ZINC000257321381 568720439 /nfs/dbraw/zinc/72/04/39/568720439.db2.gz WBKVBQNFIHBTRA-SFHVURJKSA-N -1 0 428.916 4.667 40 0 IJABRM CCc1ccc(OCC(=O)[O-])c(-c2cc(-c3cccc(OC)c3OC)n(CC(C)C)n2)c1 ZINC000257343182 568729872 /nfs/dbraw/zinc/72/98/72/568729872.db2.gz ZRVCTSZQZVLFIW-UHFFFAOYSA-N -1 0 438.524 4.916 40 0 IJABRM O=S(=O)(c1nc([N-]c2ncc(Br)s2)sc1Cl)c1ccccc1 ZINC000016046189 568868804 /nfs/dbraw/zinc/86/88/04/568868804.db2.gz DASWHWBDJRYNNM-UHFFFAOYSA-N -1 0 436.765 4.592 40 0 IJABRM CC[C@H](C)Oc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc1OC ZINC000009972981 569220286 /nfs/dbraw/zinc/22/02/86/569220286.db2.gz PEGPKIDGJQCETA-FBJMNJBLSA-N -1 0 442.899 4.501 40 0 IJABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCCC2)c1 ZINC000026120008 569242519 /nfs/dbraw/zinc/24/25/19/569242519.db2.gz OPXXFWMFGBYGNC-UHFFFAOYSA-N -1 0 448.610 4.543 40 0 IJABRM O=C([O-])Cc1csc(NC(=O)/C=C/c2ccc(OCc3ccccc3Cl)cc2)n1 ZINC000062715577 569288685 /nfs/dbraw/zinc/28/86/85/569288685.db2.gz ALZPCSIPZXMVBV-JXMROGBWSA-N -1 0 428.897 4.655 40 0 IJABRM CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000019646682 569325155 /nfs/dbraw/zinc/32/51/55/569325155.db2.gz LTKKNGLKBYXBCX-GFOFROLCSA-N -1 0 447.940 4.931 40 0 IJABRM CCCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)[O-])c(Cl)cc2Cl)cc1 ZINC000020152822 520335163 /nfs/dbraw/zinc/33/51/63/520335163.db2.gz MZSRUCWDYGELEB-UHFFFAOYSA-N -1 0 427.309 4.607 40 0 IJABRM CCOc1cc(/C=C2\NC(=O)[N-]C2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 ZINC000012411433 520630645 /nfs/dbraw/zinc/63/06/45/520630645.db2.gz CNRLMPXMXHUKKC-CHHVJCJISA-N -1 0 441.698 4.805 40 0 IJABRM CCCCOc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)[O-])cc1 ZINC000016639179 520867801 /nfs/dbraw/zinc/86/78/01/520867801.db2.gz IKFMLFKJPHGSHY-UHFFFAOYSA-N -1 0 441.336 4.997 40 0 IJABRM CC[C@H](NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 ZINC000022516120 522543128 /nfs/dbraw/zinc/54/31/28/522543128.db2.gz UWEDXSFMYDWZPP-QFIPXVFZSA-N -1 0 438.549 4.686 40 0 IJABRM O=C([O-])C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000035529448 527625467 /nfs/dbraw/zinc/62/54/67/527625467.db2.gz NTQQMWZNOTYXHU-BJKOFHAPSA-N -1 0 437.536 4.700 40 0 IJABRM O=C([O-])C[C@H](O)[C@@H](CC1CCCCC1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000035529453 527633933 /nfs/dbraw/zinc/63/39/33/527633933.db2.gz NTQQMWZNOTYXHU-RPWUZVMVSA-N -1 0 437.536 4.700 40 0 IJABRM Cc1ccc(Nc2nnc(CSc3ccc(Cl)cc3)s2)c(S(=O)(=O)[O-])c1 ZINC000001587180 555704536 /nfs/dbraw/zinc/70/45/36/555704536.db2.gz LFAIDABUOLWUEQ-UHFFFAOYSA-N -1 0 427.960 4.783 40 0 IJABRM O=C([O-])c1cccc(NC(=O)CSc2nc(-c3ccccc3)cn2-c2ccccc2)c1 ZINC000002809342 555827010 /nfs/dbraw/zinc/82/70/10/555827010.db2.gz YNXFRPPKKPFGPE-UHFFFAOYSA-N -1 0 429.501 4.968 40 0 IJABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(F)(F)F)cc1)N1CCCC1 ZINC000408590346 555947452 /nfs/dbraw/zinc/94/74/52/555947452.db2.gz GEWUXXTZGFTMBO-UHFFFAOYSA-N -1 0 447.866 4.787 40 0 IJABRM CCNC(=O)c1cc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)ccc1C ZINC000408626183 555996493 /nfs/dbraw/zinc/99/64/93/555996493.db2.gz USMVUMXDXARBEZ-UHFFFAOYSA-N -1 0 444.940 4.991 40 0 IJABRM CCn1c(S/C(=C\c2ccc(Cl)cc2)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408630761 556001773 /nfs/dbraw/zinc/00/17/73/556001773.db2.gz AVALKBHKSSACDX-NVMNQCDNSA-N -1 0 445.928 4.853 40 0 IJABRM CCc1nnc(S/C(=C\c2ccc(OCc3ccc(F)cc3)c(OC)c2)C(=O)[O-])o1 ZINC000408631206 556002657 /nfs/dbraw/zinc/00/26/57/556002657.db2.gz GCLFJPIUVCEHSQ-WQRHYEAKSA-N -1 0 430.457 4.577 40 0 IJABRM COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc(OC)c1OC ZINC000408631751 556003289 /nfs/dbraw/zinc/00/32/89/556003289.db2.gz BNUCGNJMHSJUDW-YBEGLDIGSA-N -1 0 448.884 4.634 40 0 IJABRM C[C@@]1(C(=O)[O-])CC[C@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)[C@H]1C[C@H]1Nc2ccccc2C1=O ZINC000004707573 556007259 /nfs/dbraw/zinc/00/72/59/556007259.db2.gz YUEVLHIQVRSRGA-LFJPDFRQSA-N -1 0 425.569 4.748 40 0 IJABRM Cc1nnc(S/C(=C\c2ccc(OCc3ccccc3)c(Br)c2)C(=O)[O-])o1 ZINC000408633155 556007479 /nfs/dbraw/zinc/00/74/79/556007479.db2.gz WPDAFAYZURZMPI-YVLHZVERSA-N -1 0 447.310 4.937 40 0 IJABRM CCOC(=O)c1c([N-]S(=O)(=O)c2ccc(OC)c(C(C)C)c2)sc2c1CCCC2 ZINC000408681481 556076307 /nfs/dbraw/zinc/07/63/07/556076307.db2.gz WRHQYGGGAVXGTL-UHFFFAOYSA-N -1 0 437.583 4.736 40 0 IJABRM O=C([O-])COc1ccccc1/C=C1/SC(=O)N(Cc2c(Cl)cccc2Cl)C1=O ZINC000214715495 556340689 /nfs/dbraw/zinc/34/06/89/556340689.db2.gz CEMNFSUPFSWBOQ-LZYBPNLTSA-N -1 0 438.288 4.693 40 0 IJABRM O=C([O-])COc1ccc(/C=C2/SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)cc1 ZINC000214796604 556501928 /nfs/dbraw/zinc/50/19/28/556501928.db2.gz DOOSTDCKFSRSEV-LZYBPNLTSA-N -1 0 438.288 4.693 40 0 IJABRM C[C@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000034896914 556586322 /nfs/dbraw/zinc/58/63/22/556586322.db2.gz UCDMMWCWPVCHLL-XDHUDOTRSA-N -1 0 431.488 4.584 40 0 IJABRM COc1ccccc1-c1cccc(C(=O)N(CC(=O)[O-])Cc2ccc(OC(C)C)cc2)c1 ZINC000257238284 556710003 /nfs/dbraw/zinc/71/00/03/556710003.db2.gz HKHQTOIRIAGUOE-UHFFFAOYSA-N -1 0 433.504 4.876 40 0 IJABRM CC(=O)N[C@]1(C)C[C@H](c2cc(C)ccc2OCC(=O)[O-])O[C@H](c2ccc(Cl)cc2)C1 ZINC000257285498 556715660 /nfs/dbraw/zinc/71/56/60/556715660.db2.gz PHKSEOYBCINMRB-XJUOHMSHSA-N -1 0 431.916 4.599 40 0 IJABRM CC(C)CC(=O)NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1 ZINC000019646871 556840729 /nfs/dbraw/zinc/84/07/29/556840729.db2.gz WNKLCDVAWQVPKZ-UHFFFAOYSA-N -1 0 448.342 4.822 40 0 IJABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1 ZINC000408906523 556884462 /nfs/dbraw/zinc/88/44/62/556884462.db2.gz GMWYEJUGDNHBAS-MKMNVTDBSA-N -1 0 440.496 4.595 40 0 IJABRM CC1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000071979886 556889818 /nfs/dbraw/zinc/88/98/18/556889818.db2.gz QJDHUBSCSIKUDD-DPBGWIHLSA-N -1 0 439.352 4.556 40 0 IJABRM O=C([O-])c1ccc(CN(Cc2ccccc2)C(=O)CCc2ccc(C(F)(F)F)cn2)cc1 ZINC000585091759 557032320 /nfs/dbraw/zinc/03/23/20/557032320.db2.gz JNWXUPAUOOWHNW-UHFFFAOYSA-N -1 0 442.437 4.960 40 0 IJABRM C/C(=C\C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2cccc(Cl)c2C)cc1)C(=O)[O-] ZINC000211515268 557120394 /nfs/dbraw/zinc/12/03/94/557120394.db2.gz KRDQCHIMJDHOHS-GCZGRYASSA-N -1 0 432.929 4.737 40 0 IJABRM O=C([O-])COc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Cl ZINC000106683176 557156866 /nfs/dbraw/zinc/15/68/66/557156866.db2.gz DRYUKDPMDBMSSR-PXNMLYILSA-N -1 0 438.288 4.693 40 0 IJABRM CCc1ccc(C[C@]2(C)Cc3cc(C(=O)N(CC(=O)[O-])Cc4ccccc4)ccc3O2)cc1 ZINC000585266867 557206845 /nfs/dbraw/zinc/20/68/45/557206845.db2.gz ACASCRVZUHWTSV-MUUNZHRXSA-N -1 0 443.543 4.912 40 0 IJABRM Cn1c2ccccc2c([O-])c(C2=Nc3ccccc3N[C@@H](c3ccc4c(c3)OCO4)C2)c1=O ZINC000104827595 557328719 /nfs/dbraw/zinc/32/87/19/557328719.db2.gz QHWIBGUVIPHIIT-LJQANCHMSA-N -1 0 439.471 4.651 40 0 IJABRM O=C([O-])c1cc(Br)ccc1NC(=S)NC(=O)c1ccc(Cl)c(Cl)c1 ZINC000016384481 557472734 /nfs/dbraw/zinc/47/27/34/557472734.db2.gz OFZMKVSYMARMJS-UHFFFAOYSA-N -1 0 448.125 4.581 40 0 IJABRM O=C([O-])c1cc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)ccc1Cl ZINC000019646786 557505155 /nfs/dbraw/zinc/50/51/55/557505155.db2.gz GNEZTOXJQNVWKW-UHFFFAOYSA-N -1 0 448.125 4.581 40 0 IJABRM COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(OC(C)C)cc3)cc2)cc1 ZINC000223986242 557539471 /nfs/dbraw/zinc/53/94/71/557539471.db2.gz UYWOPRHXXIUZNL-UHFFFAOYSA-N -1 0 440.521 4.536 40 0 IJABRM O=C([O-])CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(=O)(=O)c1ccc(F)cc1 ZINC000224917060 557666754 /nfs/dbraw/zinc/66/67/54/557666754.db2.gz FECSTALLBZIOCD-UHFFFAOYSA-N -1 0 443.540 4.573 40 0 IJABRM CCn1c2ccc(S(=O)(=O)[N-]c3ccccc3Oc3ccccc3)cc2sc1=O ZINC000225694565 557765174 /nfs/dbraw/zinc/76/51/74/557765174.db2.gz LXZKGYNUAYUQHT-UHFFFAOYSA-N -1 0 426.519 4.676 40 0 IJABRM COc1ccc2cc(S(=O)(=O)[N-]c3nnc(SCc4ccccc4)s3)ccc2c1 ZINC000225808808 557779607 /nfs/dbraw/zinc/77/96/07/557779607.db2.gz XGTXCKPOTZTZBI-UHFFFAOYSA-N -1 0 443.575 4.793 40 0 IJABRM CCCCOc1cccc(C(=O)NC(=S)Nc2c(Cl)cc(C(=O)[O-])cc2Cl)c1 ZINC000059843168 557827649 /nfs/dbraw/zinc/82/76/49/557827649.db2.gz MEIYCZWLRZUVNY-UHFFFAOYSA-N -1 0 441.336 4.997 40 0 IJABRM COc1ccccc1-c1cccc(C(=O)N(CC(=O)[O-])Cc2ccc3c(c2)CC(C)(C)O3)c1 ZINC000257214130 568671726 /nfs/dbraw/zinc/67/17/26/568671726.db2.gz CKRMOAAPVUQOAB-UHFFFAOYSA-N -1 0 445.515 4.803 40 0 IJABRM COc1cccc(-c2cc(-c3cc(C)cc(C)c3OCC(=O)[O-])nn2CC(C)C)c1OC ZINC000257253559 568690112 /nfs/dbraw/zinc/69/01/12/568690112.db2.gz JZJUNQYOCOLKLC-UHFFFAOYSA-N -1 0 438.524 4.971 40 0 IJABRM Cc1ccc(Oc2ccccc2C(=O)[N-]S(=O)(=O)c2ccccc2C(F)(F)F)cc1 ZINC000257279018 568702013 /nfs/dbraw/zinc/70/20/13/568702013.db2.gz OEQIKWNMLZGIMI-UHFFFAOYSA-N -1 0 435.423 4.925 40 0 IJABRM CCCCOc1ccc(CC(=O)[O-])cc1-c1cc(-c2cccc(F)c2)n(C[C@@H](O)CC)n1 ZINC000257284949 568704314 /nfs/dbraw/zinc/70/43/14/568704314.db2.gz PEZTXFHSZQZQOD-FQEVSTJZSA-N -1 0 440.515 4.933 40 0 IJABRM COc1cc(CCc2nc(N3CCC[C@H]3c3cccc(F)c3)ncc2C(=O)[O-])ccc1C ZINC000257312662 568716916 /nfs/dbraw/zinc/71/69/16/568716916.db2.gz UPAAYJXXODLDIM-QFIPXVFZSA-N -1 0 435.499 4.758 40 0 IJABRM O=C([O-])COc1ccccc1CN1CCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1 ZINC000257334466 568726180 /nfs/dbraw/zinc/72/61/80/568726180.db2.gz YGANPAFTXHPERG-FQEVSTJZSA-N -1 0 426.900 4.719 40 0 IJABRM COc1ccc(CCc2nc(N3CCCC[C@@H]3Cc3ccccc3)ncc2C(=O)[O-])cc1 ZINC000257339977 568728415 /nfs/dbraw/zinc/72/84/15/568728415.db2.gz ZDZNKNNSYDLTPR-OAQYLSRUSA-N -1 0 431.536 4.570 40 0 IJABRM O=C([O-])[C@@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)NC(=O)OCc1ccccc1 ZINC000003128930 569139934 /nfs/dbraw/zinc/13/99/34/569139934.db2.gz LOHMFQUYRZHIBC-XMMPIXPASA-N -1 0 444.487 4.669 40 0 IJABRM Fc1cccc(Cl)c1Cn1ccc([N-]c2nnc(-c3ccnn3C(F)F)s2)n1 ZINC000002731018 569212886 /nfs/dbraw/zinc/21/28/86/569212886.db2.gz VXCPOGWDFJBPES-UHFFFAOYSA-N -1 0 425.827 4.578 40 0 IJABRM CCc1ccc(N2C(=O)C(=Cc3ccc(OC)c(Br)c3)C(=O)[N-]C2=S)cc1 ZINC000033631288 569245037 /nfs/dbraw/zinc/24/50/37/569245037.db2.gz TZKYLYMLKURBCT-XNTDXEJSSA-N -1 0 445.338 4.692 40 0 IJABRM N#CCn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c2ccccc21 ZINC000033697999 569245875 /nfs/dbraw/zinc/24/58/75/569245875.db2.gz FXJGNKDKEXNSBI-OQLLNIDSSA-N -1 0 439.258 4.978 40 0 IJABRM CCOc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000107804033 569251383 /nfs/dbraw/zinc/25/13/83/569251383.db2.gz WUSHQCFIWONHTK-UHFFFAOYSA-N -1 0 430.913 4.792 40 0 IJABRM Cc1nn(-c2ccc(C)c(Cl)c2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CC(C)(C)CC(=O)[O-])C1 ZINC000008624017 291393147 /nfs/dbraw/zinc/39/31/47/291393147.db2.gz YXGBTVYQLSAATE-QZTJIDSGSA-N -1 0 443.975 4.870 40 0 biogenic,in-vitro IJABRM CCc1sc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)[O-])c(C(=O)OC)c1-c1ccccc1 ZINC000035897848 523074675 /nfs/dbraw/zinc/07/46/75/523074675.db2.gz VKKGASBUOOQNLP-PDWMJMLSSA-N -1 0 439.533 4.616 40 0 IJABRM CCc1sc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)[O-])c(C(=O)OC)c1-c1ccccc1 ZINC000035897846 523076042 /nfs/dbraw/zinc/07/60/42/523076042.db2.gz VKKGASBUOOQNLP-OHQAAIJDSA-N -1 0 439.533 4.616 40 0 IJABRM COc1ccc([C@H]2CC(=O)c3c(C)nc([N-]c4nc(C)c5ccccc5n4)nc3C2)cc1 ZINC000020634857 525405242 /nfs/dbraw/zinc/40/52/42/525405242.db2.gz XJPVRFGSWUPTQE-QGZVFWFLSA-N -1 0 425.492 4.702 40 0 IJABRM O=C([O-])/C(=C\c1ccc(Br)cc1)c1ccc(I)cc1 ZINC000035521575 527543242 /nfs/dbraw/zinc/54/32/42/527543242.db2.gz MDNMPIWABMVPCC-ZROIWOOFSA-N -1 0 429.051 4.679 40 0 IJABRM Cc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)cc1 ZINC000408545887 555808057 /nfs/dbraw/zinc/80/80/57/555808057.db2.gz BBRVXBRFXHPQHX-UHFFFAOYSA-N -1 0 442.968 4.996 40 0 IJABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3c(C)[nH]c4ccccc43)C(=O)[O-])o2)c1 ZINC000408631822 556003233 /nfs/dbraw/zinc/00/32/33/556003233.db2.gz GPXCKKVANQYQSO-ODLFYWEKSA-N -1 0 437.477 4.761 40 0 IJABRM CCn1c(S/C(=C\c2sccc2C)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408632148 556005351 /nfs/dbraw/zinc/00/53/51/556005351.db2.gz HREMYHKKRKRXRY-BOPFTXTBSA-N -1 0 431.539 4.570 40 0 IJABRM CCn1c(S/C(=C\c2ccccc2Cl)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408633986 556010161 /nfs/dbraw/zinc/01/01/61/556010161.db2.gz QQRUIIJVYPPYJO-WQRHYEAKSA-N -1 0 445.928 4.853 40 0 IJABRM O=C([O-])c1ccccc1C(=O)Nc1cccc(C(=O)Nc2ccccc2C(F)(F)F)c1 ZINC000408673894 556063903 /nfs/dbraw/zinc/06/39/03/556063903.db2.gz VZJCAXRSIBBTSS-UHFFFAOYSA-N -1 0 428.366 4.908 40 0 IJABRM Cc1ccc(OCC(=O)Nc2cc(Br)c([O-])c(Br)c2)cc1C ZINC000032116642 556532395 /nfs/dbraw/zinc/53/23/95/556532395.db2.gz MVHUISGGQJYUSB-UHFFFAOYSA-N -1 0 429.108 4.552 40 0 IJABRM COc1ccc([C@@H]2CCCN2c2ncc(C(=O)[O-])c(CCCN(C)c3ccccc3)n2)cc1 ZINC000257331948 556705867 /nfs/dbraw/zinc/70/58/67/556705867.db2.gz XUZVRZIMMJBLJY-DEOSSOPVSA-N -1 0 446.551 4.594 40 0 IJABRM CCOc1ccc(CC(=O)[O-])cc1[C@H]1C[C@@](C)(NC(C)=O)C[C@@H](c2ccc(Cl)cc2)O1 ZINC000257233929 556709773 /nfs/dbraw/zinc/70/97/73/556709773.db2.gz GRKFTHFLNAXMSF-ZDXQCDESSA-N -1 0 445.943 4.853 40 0 IJABRM CN(CCCc1nc(N2CCCC[C@H]2Cc2ccccc2)ncc1C(=O)[O-])c1ccccc1 ZINC000257284116 556715291 /nfs/dbraw/zinc/71/52/91/556715291.db2.gz PBHBXVDOOKQEHI-QHCPKHFHSA-N -1 0 444.579 4.845 40 0 IJABRM O=C1NC(=Cc2cc(Br)cc(Cl)c2[O-])C(=O)N1c1ccc(Cl)cc1 ZINC000409174587 556985012 /nfs/dbraw/zinc/98/50/12/556985012.db2.gz VDZPPLUNWAFEHL-MLPAPPSSSA-N -1 0 428.069 4.559 40 0 IJABRM Cc1n[nH]c(SC(=Cc2ccc(OCc3ccc(Br)cc3)cc2)C(=O)[O-])n1 ZINC000409190685 556991540 /nfs/dbraw/zinc/99/15/40/556991540.db2.gz PVMDCQLZFMFATM-YVLHZVERSA-N -1 0 446.326 4.672 40 0 IJABRM O=C([O-])c1ccc(CN(Cc2ccccc2)C(=O)Cc2cccc(C(F)(F)F)n2)cc1 ZINC000585091828 557032451 /nfs/dbraw/zinc/03/24/51/557032451.db2.gz WCXDBMRHPAGJRR-UHFFFAOYSA-N -1 0 428.410 4.570 40 0 IJABRM O=C([O-])c1ccc(NCCC2=CCCCC2)c(S(=O)(=O)NCCC2=CCCCC2)c1 ZINC000217454042 557169276 /nfs/dbraw/zinc/16/92/76/557169276.db2.gz NSCWAHUSEXMTQY-UHFFFAOYSA-N -1 0 432.586 4.856 40 0 IJABRM O=C([O-])c1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1NCCC1=CCCCC1 ZINC000217585764 557171700 /nfs/dbraw/zinc/17/17/00/557171700.db2.gz VGIMLHIXPUEICO-UHFFFAOYSA-N -1 0 432.586 4.856 40 0 IJABRM CCOc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)c(F)c1 ZINC000008810405 557172486 /nfs/dbraw/zinc/17/24/86/557172486.db2.gz YOKOEUOOBMHODW-UHFFFAOYSA-N -1 0 448.903 4.931 40 0 IJABRM COc1ccc([C@@H]2c3c(n[nH]c3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000009679087 557192379 /nfs/dbraw/zinc/19/23/79/557192379.db2.gz UHDGXDIUQFQCHC-HSZRJFAPSA-N -1 0 425.444 4.533 40 0 IJABRM CCCc1ccc(OCCCc2nc(N(C)CCc3ccccc3)ncc2C(=O)[O-])cc1 ZINC000585265723 557205871 /nfs/dbraw/zinc/20/58/71/557205871.db2.gz PXNXVWFNOUPOCH-UHFFFAOYSA-N -1 0 433.552 4.818 40 0 IJABRM Cc1cc(C(=O)[O-])ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC(C)C)o1 ZINC000222940465 557405986 /nfs/dbraw/zinc/40/59/86/557405986.db2.gz FAIXMMKVUKVYJF-YADHBBJMSA-N -1 0 435.549 4.977 40 0 IJABRM CC(=O)O[C@H]1[C@@H](CC(=O)[O-])C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118929790 557407120 /nfs/dbraw/zinc/40/71/20/557407120.db2.gz ZCECNGOCGUYLHX-BBRFXJNNSA-N -1 0 434.573 4.593 40 0 IJABRM CC(=O)N(C)c1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)cc1 ZINC000223272570 557454302 /nfs/dbraw/zinc/45/43/02/557454302.db2.gz SNRNTIVFUYHWPD-UHFFFAOYSA-N -1 0 430.913 4.916 40 0 IJABRM O=C([O-])c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)c1 ZINC000223362608 557462796 /nfs/dbraw/zinc/46/27/96/557462796.db2.gz FDSUBXMGHZXLFT-YADHBBJMSA-N -1 0 445.500 4.806 40 0 IJABRM CC(C)(C)c1ccc(-c2noc(C[N-]S(=O)(=O)c3cc(Cl)ccc3Cl)n2)cc1 ZINC000223586825 557489298 /nfs/dbraw/zinc/48/92/98/557489298.db2.gz PHHHHYVFPPNLAV-UHFFFAOYSA-N -1 0 440.352 4.819 40 0 IJABRM CCc1cc(S(=O)(=O)[N-]c2ccccc2C(=O)N[C@@H](C)c2ccccc2)ccc1OC ZINC000223682761 557501580 /nfs/dbraw/zinc/50/15/80/557501580.db2.gz MEPYNQCACBUNIJ-KRWDZBQOSA-N -1 0 438.549 4.549 40 0 IJABRM CSc1ccc(S(=O)(=O)[N-]c2ccccc2OC(C)C)cc1C(=O)N1CCCCC1 ZINC000223791344 557513903 /nfs/dbraw/zinc/51/39/03/557513903.db2.gz GGXYALJBDMHSKJ-UHFFFAOYSA-N -1 0 448.610 4.623 40 0 IJABRM COc1cccc([C@@H](CC(=O)[O-])NC(=S)Nc2c(C)cc(Br)cc2C)c1 ZINC000225223838 557702181 /nfs/dbraw/zinc/70/21/81/557702181.db2.gz SHSXSESVZINQLY-MRXNPFEDSA-N -1 0 437.359 4.577 40 0 IJABRM O=C([O-])c1cc(Cl)c(NC(=S)NC(=O)c2ccccc2Br)c(Cl)c1 ZINC000059843135 557827613 /nfs/dbraw/zinc/82/76/13/557827613.db2.gz SKUYGDAAKCVKBB-UHFFFAOYSA-N -1 0 448.125 4.581 40 0 IJABRM CC(C)Oc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(C(=O)[O-])cc2Cl)cc1 ZINC000059843179 557827646 /nfs/dbraw/zinc/82/76/46/557827646.db2.gz UQMVIXPNYSYRDN-UHFFFAOYSA-N -1 0 427.309 4.606 40 0 IJABRM CC(C)Oc1cccc(C(=O)NC(=S)Nc2c(Cl)cc(C(=O)[O-])cc2Cl)c1 ZINC000059843169 557827680 /nfs/dbraw/zinc/82/76/80/557827680.db2.gz JKOVSEXOPGKYNQ-UHFFFAOYSA-N -1 0 427.309 4.606 40 0 IJABRM C[C@H](CNc1ncc(C(=O)[O-])c(CCc2ccc(F)cc2)n1)Oc1ccccc1Cl ZINC000257206984 568668368 /nfs/dbraw/zinc/66/83/68/568668368.db2.gz BFSIXCKATCLCMZ-CQSZACIVSA-N -1 0 429.879 4.632 40 0 IJABRM CC(C)(CC(=O)[O-])CC(=O)N1CCC[C@@H]2O[C@@H]3c4cc(Cl)ccc4OC(C)(C)[C@H]3C[C@@H]21 ZINC000257253048 568689717 /nfs/dbraw/zinc/68/97/17/568689717.db2.gz JXJRETCXOROHOY-YZVAWVHESA-N -1 0 449.975 4.839 40 0 IJABRM C[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1c(F)cccc1C(=O)[O-] ZINC000257295318 568709084 /nfs/dbraw/zinc/70/90/84/568709084.db2.gz QXWHOUHYRFIRSK-MRXNPFEDSA-N -1 0 425.431 4.832 40 0 IJABRM COc1cccc(CN(C(=O)COc2cc(C)ccc2C(=O)[O-])[C@H](C)c2ccccc2)c1 ZINC000257338250 568728041 /nfs/dbraw/zinc/72/80/41/568728041.db2.gz YWPUZHRCRFRAMX-LJQANCHMSA-N -1 0 433.504 4.871 40 0 IJABRM Cc1ccc(Cc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)[n-]c2=O)cc1 ZINC000016806828 569162217 /nfs/dbraw/zinc/16/22/17/569162217.db2.gz OOAKKKXTWJJMPQ-UHFFFAOYSA-N -1 0 435.336 4.514 40 0 IJABRM CC(C)OC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000035897967 519752060 /nfs/dbraw/zinc/75/20/60/519752060.db2.gz GWUDJFDDNGZWMP-BODMPHMZSA-N -1 0 443.496 4.581 40 0 IJABRM Cc1cc(OCC(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)[O-])ccc1Cl ZINC000016282304 525360954 /nfs/dbraw/zinc/36/09/54/525360954.db2.gz JLLSQLOWRPFGHY-UHFFFAOYSA-N -1 0 447.727 4.545 40 0 IJABRM O=C(CCSc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000020493349 526541810 /nfs/dbraw/zinc/54/18/10/526541810.db2.gz IRCTUSGIUSLTHT-UHFFFAOYSA-N -1 0 447.969 4.657 40 0 IJABRM O=C(Nc1ccc2c3c(cccc31)CC2)c1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000020569560 527294773 /nfs/dbraw/zinc/29/47/73/527294773.db2.gz QFNYEVKBTWUAPQ-UHFFFAOYSA-N -1 0 428.513 4.992 40 0 IJABRM Cc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)c2ccccc2)cc1 ZINC000001201233 555678513 /nfs/dbraw/zinc/67/85/13/555678513.db2.gz SPFVZACNGAUKRH-HQQJGFCBSA-N -1 0 426.512 4.801 40 0 IJABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(F)(F)F)cc1)N1CCCCC1 ZINC000408589442 555940501 /nfs/dbraw/zinc/94/05/01/555940501.db2.gz HRGPQGNJMLMNFF-UHFFFAOYSA-N -1 0 427.448 4.524 40 0 IJABRM C[C@H]1CN([C@H](c2sc3nc(-c4ccco4)nn3c2[O-])c2ccccc2Cl)C[C@H](C)O1 ZINC000036370408 556629268 /nfs/dbraw/zinc/62/92/68/556629268.db2.gz HVIZJPUXJDKRCE-DCGLDWPTSA-N -1 0 444.944 4.608 40 0 IJABRM CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1 ZINC000044946995 556683573 /nfs/dbraw/zinc/68/35/73/556683573.db2.gz JVAYRSNRSIKFJA-OVCLIPMQSA-N -1 0 435.549 4.832 40 0 IJABRM Cc1ccc(-c2ccc(C(=O)[O-])o2)cc1NS(=O)(=O)c1ccc(Br)cc1 ZINC000226353195 556684899 /nfs/dbraw/zinc/68/48/99/556684899.db2.gz UOMRACULZIRUIK-UHFFFAOYSA-N -1 0 436.283 4.517 40 0 IJABRM CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Cl)c([O-])c(Br)c3)S2)cc1 ZINC000408775946 556847393 /nfs/dbraw/zinc/84/73/93/556847393.db2.gz KSQYQVQVSSTGKY-IDGGIGOKSA-N -1 0 439.762 4.970 40 0 IJABRM C[C@H](OCc1ccccc1)[C@H](C(=O)[O-])N(C)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000071609695 556887134 /nfs/dbraw/zinc/88/71/34/556887134.db2.gz OJELSPMZRJEODW-AVRWGWEMSA-N -1 0 445.515 4.926 40 0 IJABRM CCc1nnc([N-]c2cncc([C@H]3CCCN3Cc3ccc4c(c3)CC(C)(C)O4)n2)s1 ZINC000072376406 556954669 /nfs/dbraw/zinc/95/46/69/556954669.db2.gz CRCFWWWHQKKUEC-GOSISDBHSA-N -1 0 436.585 4.685 40 0 IJABRM CCOc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc2sc(C(=O)OC)cc2c1 ZINC000020029967 556968402 /nfs/dbraw/zinc/96/84/02/556968402.db2.gz PLLMALYCXHSIGW-UHFFFAOYSA-N -1 0 425.915 4.541 40 0 IJABRM CC[C@@H]1CCC2=C(C1)[C@@](O)(C(F)(F)F)N(C(=O)CSCc1ccccc1Cl)N2 ZINC000409178763 556987341 /nfs/dbraw/zinc/98/73/41/556987341.db2.gz OHPVHXMDCBHDOW-UVBSCNOISA-N -1 0 434.911 4.849 40 0 IJABRM CCOC(=O)C1=C(C)NC(SCc2ccc(C(=O)[O-])cc2)=N[C@@H]1c1ccc(Cl)cc1 ZINC000103828418 557139610 /nfs/dbraw/zinc/13/96/10/557139610.db2.gz ZVDWESDSUSVYSP-LJQANCHMSA-N -1 0 444.940 4.809 40 0 IJABRM Cc1ccc(OCc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)[O-])cc1C ZINC000585265376 557205568 /nfs/dbraw/zinc/20/55/68/557205568.db2.gz KWPCCOTYHUSFSH-UHFFFAOYSA-N -1 0 431.536 4.830 40 0 IJABRM Cc1ccc(OCc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)[O-])c(C)c1 ZINC000585265799 557205949 /nfs/dbraw/zinc/20/59/49/557205949.db2.gz RSUCHNNAKFKXKT-UHFFFAOYSA-N -1 0 431.536 4.830 40 0 IJABRM O=C([O-])c1cnc(N2CCC[C@H]2c2nc3ccccc3s2)nc1CCc1ccccc1 ZINC000585267336 557206522 /nfs/dbraw/zinc/20/65/22/557206522.db2.gz KNQMKNPAEAPLTL-FQEVSTJZSA-N -1 0 430.533 4.911 40 0 IJABRM CC1(C)C[C@@H](NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)c2ccccc2O1 ZINC000218802196 557217061 /nfs/dbraw/zinc/21/70/61/557217061.db2.gz WKJSIHYJSFQFFV-GOSISDBHSA-N -1 0 442.562 4.581 40 0 IJABRM Cc1cc(Cl)ccc1NC(=O)C(=O)C(=C([O-])c1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000102953433 557310668 /nfs/dbraw/zinc/31/06/68/557310668.db2.gz JPPDCOCQPIBKKH-REWPJTCUSA-N -1 0 447.874 4.567 40 0 IJABRM COc1cc2c(cc1S(=O)(=O)[N-]c1ccc(Br)c(Cl)c1)CCCC2 ZINC000222552024 557350434 /nfs/dbraw/zinc/35/04/34/557350434.db2.gz HPEJDNHXCZDRBJ-UHFFFAOYSA-N -1 0 430.751 4.791 40 0 IJABRM C[C@@H]1CN2C(=N[C@@H](c3ccccn3)[C@@H]2c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)S1 ZINC000222634586 557366100 /nfs/dbraw/zinc/36/61/00/557366100.db2.gz DPFXSHHMGHNFRH-XARZLDAJSA-N -1 0 445.544 4.948 40 0 IJABRM O=C([O-])c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)cc1 ZINC000223110190 557433005 /nfs/dbraw/zinc/43/30/05/557433005.db2.gz ZKIVCJFHSXYQLD-DHIUTWEWSA-N -1 0 446.576 4.876 40 0 IJABRM CC(C)NC(=O)c1c2c(sc1NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C[C@@H](C(C)(C)C)CC2 ZINC000019648096 557505623 /nfs/dbraw/zinc/50/56/23/557505623.db2.gz YPGFTJHFUXAJDQ-HRCADAONSA-N -1 0 448.629 4.867 40 0 IJABRM COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccc(C)cc3C)cc2)cc1 ZINC000223985749 557539442 /nfs/dbraw/zinc/53/94/42/557539442.db2.gz NZLSFBHJEOBKDS-SFHVURJKSA-N -1 0 438.549 4.604 40 0 IJABRM O=C([O-])c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2)cc1 ZINC000224177732 557571258 /nfs/dbraw/zinc/57/12/58/557571258.db2.gz ZSSWJKPLWRBKTM-DHIUTWEWSA-N -1 0 440.528 4.748 40 0 IJABRM O=C([O-])CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc2ccccc2c1 ZINC000225060468 557684009 /nfs/dbraw/zinc/68/40/09/557684009.db2.gz NFOCGWLAEIPPDR-UHFFFAOYSA-N -1 0 443.830 4.792 40 0 IJABRM Cn1c2ccc(S(=O)(=O)[N-]c3ccccc3Sc3ccccc3)cc2sc1=O ZINC000225676065 557761169 /nfs/dbraw/zinc/76/11/69/557761169.db2.gz KKXAJTMDIRSRTR-UHFFFAOYSA-N -1 0 428.560 4.552 40 0 IJABRM CCOc1cc(C(=O)[O-])ccc1[C@H]1C[C@@](C)(NC(C)=O)C[C@@H](c2cccc(Cl)c2)O1 ZINC000257211595 568670299 /nfs/dbraw/zinc/67/02/99/568670299.db2.gz BZMFWFAEKUZGHC-XJUOHMSHSA-N -1 0 431.916 4.925 40 0 IJABRM C[C@]1(Cc2ccccc2F)Cc2cc(C(=O)N(CCc3ccccc3)CC(=O)[O-])ccc2O1 ZINC000257221869 568675179 /nfs/dbraw/zinc/67/51/79/568675179.db2.gz DQWPFDOHOXJLFM-MHZLTWQESA-N -1 0 447.506 4.532 40 0 IJABRM Cc1ccc(Oc2ccccc2C(=O)[N-]S(=O)(=O)c2cccc(Br)c2)cc1 ZINC000257236708 568682230 /nfs/dbraw/zinc/68/22/30/568682230.db2.gz HDISDXGAOMVJPJ-UHFFFAOYSA-N -1 0 446.322 4.669 40 0 IJABRM O=C([O-])CN(Cc1ccc(F)c(Cl)c1)C(=O)c1cccc(OCc2ccc(F)cc2)c1 ZINC000257281355 568702658 /nfs/dbraw/zinc/70/26/58/568702658.db2.gz OOUUIBUJKBVLKF-UHFFFAOYSA-N -1 0 445.849 4.924 40 0 IJABRM Cc1ccccc1CCN(CC(=O)[O-])C(=O)c1ccc2c(c1)C[C@](C)(Cc1ccccc1)O2 ZINC000257296716 568709777 /nfs/dbraw/zinc/70/97/77/568709777.db2.gz REBILDIPPPCJBB-NDEPHWFRSA-N -1 0 443.543 4.701 40 0 IJABRM COc1cccc(C(=O)[O-])c1OCC(=O)N(Cc1ccc(C)cc1)[C@@H](C)c1ccccc1 ZINC000257311940 568716320 /nfs/dbraw/zinc/71/63/20/568716320.db2.gz ULRZVTDEWNTHBR-IBGZPJMESA-N -1 0 433.504 4.871 40 0 IJABRM CCCc1ccc(OCC(=O)[O-])c([C@H]2C[C@@](C)(NC(C)=O)C[C@@H](c3ccc(F)cc3)O2)c1 ZINC000257339032 568728262 /nfs/dbraw/zinc/72/82/62/568728262.db2.gz YZXAQRJUXYRXMN-ARNLJNQMSA-N -1 0 443.515 4.729 40 0 IJABRM Cc1ccccc1OCCNc1ncc(C(=O)[O-])c(CCCc2cn(C)c3ccccc23)n1 ZINC000257344048 568730232 /nfs/dbraw/zinc/73/02/32/568730232.db2.gz ZVNRMPYMLMQSDI-UHFFFAOYSA-N -1 0 444.535 4.641 40 0 IJABRM O=C([O-])CCC(=O)N(Cc1cn(-c2ccccc2)nc1-c1ccccc1)Cc1ccccc1 ZINC000027987092 568819452 /nfs/dbraw/zinc/81/94/52/568819452.db2.gz LPSZUPLAJOHXKI-UHFFFAOYSA-N -1 0 439.515 4.933 40 0 IJABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)NCc3ccccc3)ccc2Cl)c1 ZINC000033366979 569243675 /nfs/dbraw/zinc/24/36/75/569243675.db2.gz ULYBUBRBRXSAAZ-UHFFFAOYSA-N -1 0 428.941 4.688 40 0 IJABRM O=C([O-])[C@@H]1[C@H](c2ccccc2)C=C[C@@H](c2ccccc2)[C@@H]1C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000033386595 569243708 /nfs/dbraw/zinc/24/37/08/569243708.db2.gz LTTSLCACRAVDNU-NVXDSCFRSA-N -1 0 442.471 4.988 40 0 IJABRM CCCCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1OCC ZINC000034702719 569247365 /nfs/dbraw/zinc/24/73/65/569247365.db2.gz RDLBXIDDSSUMCD-QGOAFFKASA-N -1 0 426.444 4.910 40 0 IJABRM C[C@H]1CCc2c(sc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])c2C(=O)NC2CCCCC2)C1 ZINC000019645097 569325146 /nfs/dbraw/zinc/32/51/46/569325146.db2.gz NNGYGBWIDHQRIL-XIRDDKMYSA-N -1 0 446.613 4.765 40 0 IJABRM Cc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)CCCC(=O)[O-])C=C3C)nc2c1 ZINC000072320923 291388648 /nfs/dbraw/zinc/38/86/48/291388648.db2.gz ONASJRWLKJIACJ-UFYCRDLUSA-N -1 0 425.573 4.640 40 0 biogenic,in-vitro IJABRM CCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000035898023 520222016 /nfs/dbraw/zinc/22/20/16/520222016.db2.gz SYCWZYNGUUMWOW-BODMPHMZSA-N -1 0 443.496 4.582 40 0 IJABRM CCc1ccc(-c2c(C)sc(NC(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])c2C(=O)OC)cc1 ZINC000035897964 523853237 /nfs/dbraw/zinc/85/32/37/523853237.db2.gz JVKANJCYQYCWFL-NEPXVJNWSA-N -1 0 439.533 4.534 40 0 IJABRM COc1ccc([C@@H]2CC(=O)c3c(C)nc([N-]c4nc(C)c5ccccc5n4)nc3C2)cc1 ZINC000020634854 525236572 /nfs/dbraw/zinc/23/65/72/525236572.db2.gz XJPVRFGSWUPTQE-KRWDZBQOSA-N -1 0 425.492 4.702 40 0 IJABRM CCCc1nc(SC(=Cc2ccc(-c3ccc(Cl)c(C(=O)OC)c3)o2)C(=O)[O-])n[nH]1 ZINC000408631807 556003352 /nfs/dbraw/zinc/00/33/52/556003352.db2.gz LUYYOCXBCWUOFB-YBEGLDIGSA-N -1 0 447.900 4.675 40 0 IJABRM CCc1nnc(S/C(=C\c2ccc(OCc3ccccc3F)c(OC)c2)C(=O)[O-])o1 ZINC000408632890 556005329 /nfs/dbraw/zinc/00/53/29/556005329.db2.gz URXKQCHQPANTJG-WQRHYEAKSA-N -1 0 430.457 4.577 40 0 IJABRM CCCc1nc(SC(=Cc2cccn2-c2ccc(Br)cc2)C(=O)[O-])n[nH]1 ZINC000408632210 556005338 /nfs/dbraw/zinc/00/53/38/556005338.db2.gz ORZYFACLZBQOEF-PTNGSMBKSA-N -1 0 433.331 4.528 40 0 IJABRM CCCc1nc(SC(=Cc2ccc(OCc3ccc(C)cc3)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408633069 556007284 /nfs/dbraw/zinc/00/72/84/556007284.db2.gz VRGUCEXVZQJMTF-MOSHPQCFSA-N -1 0 439.537 4.871 40 0 IJABRM COc1cc(OC)c(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])cc1Br ZINC000408633671 556009117 /nfs/dbraw/zinc/00/91/17/556009117.db2.gz LLVYJWOSCNQMDJ-PXNMLYILSA-N -1 0 435.299 4.560 40 0 IJABRM CCn1c(S/C(=C\c2ccc(OC)cc2OC)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634144 556010856 /nfs/dbraw/zinc/01/08/56/556010856.db2.gz PQLDRSFXRMYXAK-WQRHYEAKSA-N -1 0 445.928 4.853 40 0 IJABRM CCOc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)[O-])ccc1O ZINC000408634592 556014957 /nfs/dbraw/zinc/01/49/57/556014957.db2.gz SBQXVNUHVFBOBO-PDGQHHTCSA-N -1 0 445.928 4.941 40 0 IJABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N[C@H]3C[C@H]4CC[C@@H]3C4)ccc2Cl)c1C ZINC000006229313 556081397 /nfs/dbraw/zinc/08/13/97/556081397.db2.gz UCGINXJBCJVAOB-YRNRMSPPSA-N -1 0 432.973 4.676 40 0 IJABRM O=C([O-])COc1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc1 ZINC000009233364 556261968 /nfs/dbraw/zinc/26/19/68/556261968.db2.gz YGBVNBRWTOXXQE-LZYBPNLTSA-N -1 0 438.288 4.693 40 0 IJABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1)c1ccc(-c2ccccc2)cc1 ZINC000030866553 556512458 /nfs/dbraw/zinc/51/24/58/556512458.db2.gz LZRJUZYVRVKFHZ-UHFFFAOYSA-N -1 0 429.501 4.802 40 0 IJABRM C[C@@H](OCc1ccccc1)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000034896915 556586251 /nfs/dbraw/zinc/58/62/51/556586251.db2.gz UCDMMWCWPVCHLL-MZNJEOGPSA-N -1 0 431.488 4.584 40 0 IJABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)Cc2cc(C)ccc2C)cc1 ZINC000038753545 556616403 /nfs/dbraw/zinc/61/64/03/556616403.db2.gz VQRWQRWHJNBXGF-UHFFFAOYSA-N -1 0 438.549 4.602 40 0 IJABRM C[C@@]1(Cc2ccccc2)Cc2cc(C(=O)N(CCc3ccc(F)cc3)CC(=O)[O-])ccc2O1 ZINC000257255980 556712046 /nfs/dbraw/zinc/71/20/46/556712046.db2.gz KJQKBUIQSWXIRL-HHHXNRCGSA-N -1 0 447.506 4.532 40 0 IJABRM CCc1ccc(N[C@@H]2NC(=O)/C(=C\c3cc(Br)cc(Cl)c3[O-])S2)cc1 ZINC000408787295 556856669 /nfs/dbraw/zinc/85/66/69/556856669.db2.gz WRSACXMLGBQXAY-PSSQXEACSA-N -1 0 439.762 4.970 40 0 IJABRM Cc1cc(CCCC(=O)N2CCC[C@@H]2c2cccc([N-]c3nncs3)n2)ccc1F ZINC000072375811 556953034 /nfs/dbraw/zinc/95/30/34/556953034.db2.gz JWUAKYVHGYFXQU-LJQANCHMSA-N -1 0 425.533 4.811 40 0 IJABRM CCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OCC)c2)C1=O ZINC000409246936 557028540 /nfs/dbraw/zinc/02/85/40/557028540.db2.gz LIKBQAFUUMKXML-DEDYPNTBSA-N -1 0 441.505 4.809 40 0 IJABRM CC(C)(C)n1ncc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)[O-])cc2)c1Cl ZINC000585091772 557032460 /nfs/dbraw/zinc/03/24/60/557032460.db2.gz LTQSYJXDDFXXKI-UHFFFAOYSA-N -1 0 425.916 4.832 40 0 IJABRM CCOc1cc(C(=O)[O-])cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000409271012 557042826 /nfs/dbraw/zinc/04/28/26/557042826.db2.gz JGYGXOYRXPXYLX-UHFFFAOYSA-N -1 0 442.693 4.525 40 0 IJABRM C[C@@H](CCC(=O)[O-])[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C ZINC000084688241 557097180 /nfs/dbraw/zinc/09/71/80/557097180.db2.gz DFWCSGAJNBBVMR-WXNCZNOESA-N -1 0 446.628 4.891 40 0 in-vitro IJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(F)cc3F)ccc2Cl)cc1 ZINC000409411644 557104502 /nfs/dbraw/zinc/10/45/02/557104502.db2.gz YKYUXGGMVJAJQM-UHFFFAOYSA-N -1 0 436.867 4.980 40 0 IJABRM O=C([O-])COc1ccccc1CN1CCC[C@H]1c1ncc(Cc2ccccc2Cl)o1 ZINC000585183351 557138909 /nfs/dbraw/zinc/13/89/09/557138909.db2.gz INDLZWDTMSFLIC-FQEVSTJZSA-N -1 0 426.900 4.719 40 0 IJABRM C[C@H](Nc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1C(=O)[O-])c1ccccc1 ZINC000217586492 557171820 /nfs/dbraw/zinc/17/18/20/557171820.db2.gz WXNQEJSTFTZPTE-KRWDZBQOSA-N -1 0 428.554 4.727 40 0 IJABRM Cc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)cc1 ZINC000014153962 557425909 /nfs/dbraw/zinc/42/59/09/557425909.db2.gz QFSBXRBJSILUKN-UHFFFAOYSA-N -1 0 442.968 4.996 40 0 IJABRM Cc1cc2[nH]c(=O)oc2cc1S(=O)(=O)[N-]c1cc(Cl)ccc1Oc1ccccc1 ZINC000223320900 557458990 /nfs/dbraw/zinc/45/89/90/557458990.db2.gz FDQBDJAEDLBDRE-UHFFFAOYSA-N -1 0 430.869 4.676 40 0 IJABRM COc1cc2ccccc2cc1C(=O)NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)[O-] ZINC000016215148 557471158 /nfs/dbraw/zinc/47/11/58/557471158.db2.gz ZTSHMEGOYKXIJS-UHFFFAOYSA-N -1 0 449.315 4.980 40 0 IJABRM O=C([O-])c1cc(Cl)ccc1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1Cl ZINC000016384846 557472825 /nfs/dbraw/zinc/47/28/25/557472825.db2.gz IFCUQLJBYPQDEC-QHHAFSJGSA-N -1 0 429.712 4.871 40 0 IJABRM O=C([O-])c1cc(Cl)cc(Cl)c1NC(=S)NC(=O)CSc1ccc(Cl)cc1 ZINC000016429163 557473360 /nfs/dbraw/zinc/47/33/60/557473360.db2.gz OCAMLVLKEIOJPE-UHFFFAOYSA-N -1 0 449.768 4.950 40 0 IJABRM O=C([O-])c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2)cc1 ZINC000224177885 557571283 /nfs/dbraw/zinc/57/12/83/557571283.db2.gz ZSSWJKPLWRBKTM-GOTSBHOMSA-N -1 0 440.528 4.748 40 0 IJABRM COc1cc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCCCC2)cc1C(C)C ZINC000224509139 557614685 /nfs/dbraw/zinc/61/46/85/557614685.db2.gz GXOWTAUJQMFOOW-UHFFFAOYSA-N -1 0 430.570 4.554 40 0 IJABRM O=C([O-])CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000224941789 557669544 /nfs/dbraw/zinc/66/95/44/557669544.db2.gz NIYGFDSOZWPPRN-UHFFFAOYSA-N -1 0 429.108 4.580 40 0 IJABRM COC(=O)c1cc2cc(NC(=S)N[C@@H](CC(=O)[O-])c3cccc(Cl)c3)ccc2s1 ZINC000225231805 557703106 /nfs/dbraw/zinc/70/31/06/557703106.db2.gz GOVXFPGBVJDYFL-HNNXBMFYSA-N -1 0 448.953 4.844 40 0 IJABRM CCc1ccc(CC)c(CNC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)c1 ZINC000225257146 557705921 /nfs/dbraw/zinc/70/59/21/557705921.db2.gz DDKNDPBIYPQVGX-UHFFFAOYSA-N -1 0 428.579 4.604 40 0 IJABRM CSc1ccc(S(=O)(=O)[N-]c2ccccc2Oc2ccccc2)cc1NC(C)=O ZINC000225651170 557756997 /nfs/dbraw/zinc/75/69/97/557756997.db2.gz MUYPONYCOUUYOD-UHFFFAOYSA-N -1 0 428.535 4.960 40 0 IJABRM CCCOc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(C(=O)[O-])cc2Cl)cc1 ZINC000059843180 557827609 /nfs/dbraw/zinc/82/76/09/557827609.db2.gz URQNRXHWHIDUAP-UHFFFAOYSA-N -1 0 427.309 4.607 40 0 IJABRM CCc1ccc(OCC(=O)[O-])c([C@H]2C[C@@](C)(NC(C)=O)C[C@@H](c3cccc(Cl)c3)O2)c1 ZINC000257207967 568668516 /nfs/dbraw/zinc/66/85/16/568668516.db2.gz BKCNCCROULNLFW-ZDXQCDESSA-N -1 0 445.943 4.853 40 0 IJABRM O=C([O-])CN(CCc1ccc(Cl)cc1)C(=O)c1cccc(OCc2ccc(F)cc2)c1 ZINC000257215055 568671948 /nfs/dbraw/zinc/67/19/48/568671948.db2.gz COLWLPIBGZMRTH-UHFFFAOYSA-N -1 0 441.886 4.828 40 0 IJABRM O=C([O-])CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccnc(Cc2cccc(F)c2)c1 ZINC000257220105 568674485 /nfs/dbraw/zinc/67/44/85/568674485.db2.gz DJOJDDQRGBEEQT-UHFFFAOYSA-N -1 0 447.293 4.845 40 0 IJABRM O=C([O-])CN(Cc1c(F)cccc1Cl)C(=O)c1ccc(OCc2ccccc2F)cc1 ZINC000257269109 568696880 /nfs/dbraw/zinc/69/68/80/568696880.db2.gz MOPAMSZLSPWFDE-UHFFFAOYSA-N -1 0 445.849 4.924 40 0 IJABRM CC(=O)N[C@@]1(C)C[C@H](c2cc(C)cc(C)c2OCC(=O)[O-])O[C@H](c2cccc(Cl)c2)C1 ZINC000257292107 568707462 /nfs/dbraw/zinc/70/74/62/568707462.db2.gz QKAQXDHXWIGSOA-YZUZCNPQSA-N -1 0 445.943 4.908 40 0 IJABRM O=[P@@]([O-])(O)[C@@H](NCc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccs1 ZINC000027987250 568819446 /nfs/dbraw/zinc/81/94/46/568819446.db2.gz ZBFIECHQJCYUBK-OAQYLSRUSA-N -1 0 425.450 4.567 40 0 IJABRM COc1ccc(-n2c(COc3cccc4ccccc43)nnc2SCCC(=O)[O-])cc1 ZINC000006157307 568848174 /nfs/dbraw/zinc/84/81/74/568848174.db2.gz PMJRIKIYEHPHGV-UHFFFAOYSA-N -1 0 435.505 4.575 40 0 IJABRM O=C([O-])c1ccc(Br)c(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)c1 ZINC000085342744 569170116 /nfs/dbraw/zinc/17/01/16/569170116.db2.gz VJJZPOJICPZIOW-UHFFFAOYSA-N -1 0 448.125 4.581 40 0 IJABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)N(C)Cc2ccccc2)ccc1Cl ZINC000033412819 569243988 /nfs/dbraw/zinc/24/39/88/569243988.db2.gz AFRMFJZWNDIOES-UHFFFAOYSA-N -1 0 428.941 4.721 40 0 IJABRM CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@H]3CC(C)=C(C)C[C@@H]3C(=O)[O-])c2C(N)=O)C1 ZINC000019645156 569325153 /nfs/dbraw/zinc/32/51/53/569325153.db2.gz FZRVAJWJYAEIRV-XIRDDKMYSA-N -1 0 446.613 4.774 40 0 IJABRM COc1ccc(-c2nc(Nc3ccc(Cl)c(Cl)c3)sc2CC(=O)[O-])c(OC)c1 ZINC000408886116 569584394 /nfs/dbraw/zinc/58/43/94/569584394.db2.gz IDMOFDVJGWITPY-UHFFFAOYSA-N -1 0 439.320 5.505 40 0 IJABRM O=C([O-])c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1 ZINC000036007371 526373714 /nfs/dbraw/zinc/37/37/14/526373714.db2.gz RMGUYBFXTMUGFD-USXZWKKNSA-N -1 0 447.490 4.808 40 0 IJABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccccc3C)ccc2Cl)c1 ZINC000408547284 555802053 /nfs/dbraw/zinc/80/20/53/555802053.db2.gz YIQQZMXTWSJBDD-UHFFFAOYSA-N -1 0 428.941 4.688 40 0 IJABRM Cc1ccc(-c2[nH]nc3c2[C@H](c2ccc(O)cc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000035147357 555892361 /nfs/dbraw/zinc/89/23/61/555892361.db2.gz ZSLWDTUWBYOFPY-QHCPKHFHSA-N -1 0 425.444 4.539 40 0 IJABRM CCc1nc(SC(=Cc2ccc(OCc3ccccc3Cl)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408630567 556001381 /nfs/dbraw/zinc/00/13/81/556001381.db2.gz BWOPJEAPASFWJG-WQRHYEAKSA-N -1 0 445.928 4.826 40 0 IJABRM Cc1sc2nc(-c3cc(Br)cc(Br)c3[O-])[nH]c(=O)c2c1C ZINC000408735669 556202621 /nfs/dbraw/zinc/20/26/21/556202621.db2.gz VXRHKQZWXIWRGH-UHFFFAOYSA-N -1 0 430.121 4.911 40 0 IJABRM CCCCC(=O)NC(=S)Nc1ccc2oc(-c3ccc([O-])c(Br)c3)nc2c1 ZINC000032116382 556532081 /nfs/dbraw/zinc/53/20/81/556532081.db2.gz SQLUDDIIRSYBJD-UHFFFAOYSA-N -1 0 448.342 4.966 40 0 IJABRM CC(C)Oc1cccc(C(=O)Nc2cc(Br)c([O-])c(Br)c2)c1 ZINC000032116557 556532476 /nfs/dbraw/zinc/53/24/76/556532476.db2.gz CXIGHDQFTAIHDP-UHFFFAOYSA-N -1 0 429.108 4.957 40 0 IJABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)Cc2ccc(C)c(C)c2)cc1 ZINC000013682884 556557755 /nfs/dbraw/zinc/55/77/55/556557755.db2.gz NJWRHCAXBSMRGI-UHFFFAOYSA-N -1 0 438.549 4.602 40 0 IJABRM CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Cl)cc(Br)c3[O-])S2)cc1 ZINC000016161857 556586262 /nfs/dbraw/zinc/58/62/62/556586262.db2.gz GCHHTPXFTGNKLY-CQYSBYMNSA-N -1 0 439.762 4.970 40 0 IJABRM CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Cl)cc(Br)c3[O-])S2)cc1 ZINC000016161859 556586310 /nfs/dbraw/zinc/58/63/10/556586310.db2.gz GCHHTPXFTGNKLY-ODZYNRFZSA-N -1 0 439.762 4.970 40 0 IJABRM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)Nc3cccc4ccccc43)cc2)c1C ZINC000016265785 556595389 /nfs/dbraw/zinc/59/53/89/556595389.db2.gz UPYNRBJCPGUVRZ-UHFFFAOYSA-N -1 0 436.493 4.889 40 0 IJABRM O=C([O-])CN(Cc1ccccc1Cl)C(=O)c1cccc(OCc2ccc(F)cc2)c1 ZINC000257265251 556712926 /nfs/dbraw/zinc/71/29/26/556712926.db2.gz LXWSUHHPDPCOLV-UHFFFAOYSA-N -1 0 427.859 4.785 40 0 IJABRM CC1=CC[C@@](C(=O)[O-])(C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)C1 ZINC000001061107 556749967 /nfs/dbraw/zinc/74/99/67/556749967.db2.gz MQIMVMXYDUSLQN-UGKGYDQZSA-N -1 0 428.326 4.660 40 0 IJABRM Cc1ccc2cc(CN(Cc3ccccc3)C(=O)c3ccccc3C(=O)[O-])c(=O)[nH]c2c1C ZINC000001223821 556769071 /nfs/dbraw/zinc/76/90/71/556769071.db2.gz XADSZPJBSYHBTE-UHFFFAOYSA-N -1 0 440.499 4.686 40 0 IJABRM CCOc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408818174 556864583 /nfs/dbraw/zinc/86/45/83/556864583.db2.gz YCHDKJPBCQLLHN-YVLHZVERSA-N -1 0 447.896 4.682 40 0 IJABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=S)Nc2ccccc2)cc1 ZINC000408921325 556890962 /nfs/dbraw/zinc/89/09/62/556890962.db2.gz GEPMFSYGJPQIAH-UHFFFAOYSA-N -1 0 427.551 4.613 40 0 IJABRM O=C([O-])CN1C(=O)S/C(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1=O ZINC000409145422 556976783 /nfs/dbraw/zinc/97/67/83/556976783.db2.gz QCGRHTUXJIEPAQ-WSDLNYQXSA-N -1 0 442.496 4.964 40 0 IJABRM COc1ccc([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 ZINC000216235704 557141038 /nfs/dbraw/zinc/14/10/38/557141038.db2.gz GGTDIMPQHMNIHB-SFHVURJKSA-N -1 0 438.549 4.604 40 0 IJABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)c(F)c1 ZINC000008810255 557172061 /nfs/dbraw/zinc/17/20/61/557172061.db2.gz YEIVHJSCRIHMGR-UHFFFAOYSA-N -1 0 448.903 4.849 40 0 IJABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)c(F)c1 ZINC000008810243 557172125 /nfs/dbraw/zinc/17/21/25/557172125.db2.gz NHMOXZFYBDRDPQ-UHFFFAOYSA-N -1 0 434.876 4.541 40 0 IJABRM O=C([O-])c1cc(Br)ccc1OCC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000217719296 557173307 /nfs/dbraw/zinc/17/33/07/557173307.db2.gz QZTMNUXZTBDAGZ-UHFFFAOYSA-N -1 0 442.265 4.957 40 0 IJABRM CCOc1ccc2c(c1)[C@H]1O[C@@H](COc3ccc(F)cc3)[C@@H](C(=O)[O-])C[C@@H]1C(C)(C)O2 ZINC000585264773 557204810 /nfs/dbraw/zinc/20/48/10/557204810.db2.gz MBPINSCBDCWZCM-BLKABHOGSA-N -1 0 430.472 4.621 40 0 IJABRM CCc1ccc(CCc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)[O-])cc1 ZINC000585266148 557206613 /nfs/dbraw/zinc/20/66/13/557206613.db2.gz RGJJYMGFHSKHRV-UHFFFAOYSA-N -1 0 429.564 4.982 40 0 IJABRM Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)[O-])cc3)nnc2-c2ccccc2)cc1 ZINC000013344890 557306679 /nfs/dbraw/zinc/30/66/79/557306679.db2.gz LMAOAMMSQUTXPJ-UHFFFAOYSA-N -1 0 444.516 4.672 40 0 IJABRM O=C(c1ccccc1[N-]S(=O)(=O)Cc1c(Cl)cccc1Cl)N1CCCCC1 ZINC000026111035 557443941 /nfs/dbraw/zinc/44/39/41/557443941.db2.gz KAPTZKWYLFVXOZ-UHFFFAOYSA-N -1 0 427.353 4.561 40 0 IJABRM CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)[O-])cc1 ZINC000016610355 557474968 /nfs/dbraw/zinc/47/49/68/557474968.db2.gz BHNHUFPORFLFDL-SNVBAGLBSA-N -1 0 441.336 4.996 40 0 IJABRM COC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118930841 557493756 /nfs/dbraw/zinc/49/37/56/557493756.db2.gz HAKHLVOKNOTMNL-REZPEZSISA-N -1 0 432.557 4.515 40 0 IJABRM CCSc1ccccc1[N-]S(=O)(=O)c1ccc(SC)c(C(=O)N2CCCC2)c1 ZINC000223791027 557513896 /nfs/dbraw/zinc/51/38/96/557513896.db2.gz KQAHTZJZEGLNMA-UHFFFAOYSA-N -1 0 436.624 4.557 40 0 IJABRM O=C([O-])c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2)c1 ZINC000224177540 557571260 /nfs/dbraw/zinc/57/12/60/557571260.db2.gz IDTFASAOARNBNB-PKTZIBPZSA-N -1 0 440.528 4.748 40 0 IJABRM O=S(=O)(Cc1c(F)cccc1Cl)[N-]c1nnc(SCc2ccccc2)s1 ZINC000224593280 557628381 /nfs/dbraw/zinc/62/83/81/557628381.db2.gz RZGHQNMRCUWYHI-UHFFFAOYSA-N -1 0 429.951 4.565 40 0 IJABRM O=C([O-])CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000225048361 557682765 /nfs/dbraw/zinc/68/27/65/557682765.db2.gz ZDHFDUYLDISWRM-UHFFFAOYSA-N -1 0 433.485 4.912 40 0 IJABRM O=S(=O)([N-]c1nnc(SCc2ccccc2)s1)c1cc(Cl)ccc1Cl ZINC000225165357 557694841 /nfs/dbraw/zinc/69/48/41/557694841.db2.gz UEHFNDOSXFDUMI-UHFFFAOYSA-N -1 0 432.379 4.938 40 0 IJABRM O=C([N-]S(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1Oc1cccc(F)c1 ZINC000257200922 568665372 /nfs/dbraw/zinc/66/53/72/568665372.db2.gz AFJBGYMIAOOTKO-UHFFFAOYSA-N -1 0 439.386 4.756 40 0 IJABRM O=C([O-])CN(Cc1ccc(F)c(Cl)c1)C(=O)COc1ccccc1Oc1ccccc1 ZINC000257205971 568667931 /nfs/dbraw/zinc/66/79/31/568667931.db2.gz BBHVAAHNLCNLKP-UHFFFAOYSA-N -1 0 443.858 4.764 40 0 IJABRM COc1ccc(-c2cc(C(=O)N(CC(=O)[O-])Cc3cccc(F)c3)c3ccccc3n2)cc1 ZINC000257205958 568667963 /nfs/dbraw/zinc/66/79/63/568667963.db2.gz BBGGPRRTYPYULN-UHFFFAOYSA-N -1 0 444.462 4.777 40 0 IJABRM Cc1ccc(C(=O)[O-])c(OCC(=O)N(Cc2ccc3c(c2)OCO3)[C@H](C)c2ccccc2)c1 ZINC000257262595 568694493 /nfs/dbraw/zinc/69/44/93/568694493.db2.gz LMAMSTWCIYFAFO-GOSISDBHSA-N -1 0 447.487 4.591 40 0 IJABRM O=C([O-])CN(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccnc(Cc2cccc(F)c2)c1 ZINC000257275178 568700057 /nfs/dbraw/zinc/70/00/57/568700057.db2.gz NOFPFJBEQPIGLM-UHFFFAOYSA-N -1 0 446.400 4.557 40 0 IJABRM CC(C)(C)c1ccc(S(=O)(=O)[N-]C(=O)c2ccc(OCc3ccc(F)cc3)cc2)cc1 ZINC000257283691 568703879 /nfs/dbraw/zinc/70/38/79/568703879.db2.gz OZKCYROQVAQNCP-UHFFFAOYSA-N -1 0 441.524 4.821 40 0 IJABRM CN(CCCc1nc(N2CCC[C@H]2c2cccc(F)c2)ncc1C(=O)[O-])c1ccccc1 ZINC000257306087 568714190 /nfs/dbraw/zinc/71/41/90/568714190.db2.gz SSVKZTDODCLQOQ-QHCPKHFHSA-N -1 0 434.515 4.724 40 0 IJABRM CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000002763012 568789179 /nfs/dbraw/zinc/78/91/79/568789179.db2.gz VWCIYGPHGXASEG-PDWMJMLSSA-N -1 0 441.549 4.894 40 0 IJABRM CCc1cccc(C)c1NC(=O)[C@H](C)Sc1ccc(NC(=O)/C=C(\C)C(=O)[O-])cc1 ZINC000211518346 569255984 /nfs/dbraw/zinc/25/59/84/569255984.db2.gz KXSTWWMYGSRIRT-MDJJKAFGSA-N -1 0 426.538 4.646 40 0 IJABRM Cc1c(C(=O)[O-])sc2[nH]c(CSc3nc4ccccc4n3CC(C)C)nc(=O)c12 ZINC000009520232 569544385 /nfs/dbraw/zinc/54/43/85/569544385.db2.gz WEZOUIDLKWDNKH-UHFFFAOYSA-N -1 0 428.539 4.702 40 0 IJABRM CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)c([O-])c(Cl)c2)cc(-c2ccccc2)n1 ZINC000329024294 569583397 /nfs/dbraw/zinc/58/33/97/569583397.db2.gz OYUHCICGJABMJR-SFHVURJKSA-N -1 0 433.339 5.328 40 0 IJABRM COc1ccc(-c2nc(Nc3cccc(Cl)c3Cl)sc2CC(=O)[O-])c(OC)c1 ZINC000408887314 569584401 /nfs/dbraw/zinc/58/44/01/569584401.db2.gz PKNQMMCOAGZBKB-UHFFFAOYSA-N -1 0 439.320 5.505 40 0 IJABRM O=C([O-])[C@@H](Cc1c[nH]c2cccc(F)c12)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000044909911 569588119 /nfs/dbraw/zinc/58/81/19/569588119.db2.gz GIPFRXZWFYXWKG-HSZRJFAPSA-N -1 0 444.462 4.841 40 0 IJABRM CCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)[O-])c(Cl)cc2Cl)cc1Cl ZINC000020152994 520902421 /nfs/dbraw/zinc/90/24/21/520902421.db2.gz LGSZTOYIHOWUHT-UHFFFAOYSA-N -1 0 447.727 4.871 40 0 IJABRM COC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000035904243 524024197 /nfs/dbraw/zinc/02/41/97/524024197.db2.gz UKFUSVVOLJNPEO-UMGGQSCQSA-N -1 0 447.512 4.816 40 0 IJABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccc(F)cc3)ccc2Cl)c1 ZINC000020453599 524689671 /nfs/dbraw/zinc/68/96/71/524689671.db2.gz FTEIQDFKOCLCHS-UHFFFAOYSA-N -1 0 432.904 4.518 40 0 IJABRM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OC(=O)c3ccccc3)C2=O)cc1 ZINC000034860281 555539789 /nfs/dbraw/zinc/53/97/89/555539789.db2.gz IPVAGRUDKWVBJG-HKWRFOASSA-N -1 0 426.428 4.721 40 0 IJABRM Cc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)cc1 ZINC000408546095 555812054 /nfs/dbraw/zinc/81/20/54/555812054.db2.gz CEHQOGUCBNITNZ-UHFFFAOYSA-N -1 0 428.941 4.688 40 0 IJABRM Cc1ccc(-c2[nH]nc3c2[C@@H](c2ccc(O)cc2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000035147356 555892330 /nfs/dbraw/zinc/89/23/30/555892330.db2.gz ZSLWDTUWBYOFPY-HSZRJFAPSA-N -1 0 425.444 4.539 40 0 IJABRM CCCc1nc(SC(=Cc2ccc(-c3ccc(Br)cc3)o2)C(=O)[O-])n[nH]1 ZINC000408631224 556002901 /nfs/dbraw/zinc/00/29/01/556002901.db2.gz GJSNGLSBHHZCSO-GDNBJRDFSA-N -1 0 434.315 4.998 40 0 IJABRM CCOc1cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])ccc1OCc1ccc(F)cc1 ZINC000408632095 556002963 /nfs/dbraw/zinc/00/29/63/556002963.db2.gz SOQOBIAABQSGIO-ODLFYWEKSA-N -1 0 430.457 4.713 40 0 IJABRM CCCc1nc(SC(=Cc2ccc(OCc3ccccc3)c(OCC)c2)C(=O)[O-])n[nH]1 ZINC000408632163 556005308 /nfs/dbraw/zinc/00/53/08/556005308.db2.gz OGVMUMMFLYETSZ-ZHZULCJRSA-N -1 0 439.537 4.953 40 0 IJABRM COc1ccc(C)cc1S(=O)(=O)[N-]c1ccc2sc(C(=O)N3CCCCC3)cc2c1 ZINC000408713178 556125548 /nfs/dbraw/zinc/12/55/48/556125548.db2.gz NBSUIHOGEYLGNA-UHFFFAOYSA-N -1 0 444.578 4.645 40 0 IJABRM COc1ccc(C(=O)Nc2cc(Br)c([O-])c(Br)c2)cc1Cl ZINC000032116405 556532126 /nfs/dbraw/zinc/53/21/26/556532126.db2.gz NWHNNFOXIJZZNF-UHFFFAOYSA-N -1 0 435.499 4.832 40 0 IJABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)N2CCc3ccccc32)ccc1Cl ZINC000013668774 556549097 /nfs/dbraw/zinc/54/90/97/556549097.db2.gz IOWREXRLHKPNTI-UHFFFAOYSA-N -1 0 426.925 4.652 40 0 IJABRM O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000015940967 556566276 /nfs/dbraw/zinc/56/62/76/556566276.db2.gz KKJRVIZUBHFTFK-UHFFFAOYSA-N -1 0 449.557 4.787 40 0 IJABRM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2C)cc1 ZINC000016362612 556603164 /nfs/dbraw/zinc/60/31/64/556603164.db2.gz KWMCILHEAYNNGA-UHFFFAOYSA-N -1 0 430.913 4.710 40 0 IJABRM Cc1nnc(SC(=Cc2cc(Br)ccc2OCc2ccccc2)C(=O)[O-])[nH]1 ZINC000409194504 556993482 /nfs/dbraw/zinc/99/34/82/556993482.db2.gz MMQQIMYRFRXAGE-YVLHZVERSA-N -1 0 446.326 4.672 40 0 IJABRM Cc1ccc(OCCN2C(=O)S/C(=C\c3cccn3-c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000409233736 557025035 /nfs/dbraw/zinc/02/50/35/557025035.db2.gz HPMRTCAJTABWTA-QNGOZBTKSA-N -1 0 448.500 4.599 40 0 IJABRM Cc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)cc1 ZINC000409407692 557107285 /nfs/dbraw/zinc/10/72/85/557107285.db2.gz GTVYLOYMBGCMJD-UHFFFAOYSA-N -1 0 428.941 4.688 40 0 IJABRM COc1ccc(-c2c/c(=N/[C@@H](CCSC)C(=O)[O-])c3cc(C)c(C)cc3o2)cc1OC ZINC000101094446 557120472 /nfs/dbraw/zinc/12/04/72/557120472.db2.gz MZOJDDAAHPPERT-BVHWPRFASA-N -1 0 441.549 4.841 40 0 IJABRM COc1ccccc1NC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1Cl ZINC000216242762 557140897 /nfs/dbraw/zinc/14/08/97/557140897.db2.gz MNONUHAISVSSKR-UHFFFAOYSA-N -1 0 430.913 4.710 40 0 IJABRM O=C(Nc1cc(Br)c([O-])c(Br)c1)c1cccc(Br)c1 ZINC000096903425 557206185 /nfs/dbraw/zinc/20/61/85/557206185.db2.gz DKQSYWBIUIDEEL-UHFFFAOYSA-N -1 0 449.924 4.932 40 0 IJABRM O=C(NCCCc1ccc(Cl)cc1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000218800676 557217042 /nfs/dbraw/zinc/21/70/42/557217042.db2.gz CGUVMLGRBAOJFY-UHFFFAOYSA-N -1 0 434.970 4.565 40 0 IJABRM COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000008455766 557277093 /nfs/dbraw/zinc/27/70/93/557277093.db2.gz ICYDCUUFBAPBHR-NONVJHHQSA-N -1 0 427.522 4.504 40 0 IJABRM COC(=O)c1c([N-]S(=O)(=O)Cc2c(Cl)cccc2Cl)sc2c1CCCC2 ZINC000026111000 557443939 /nfs/dbraw/zinc/44/39/39/557443939.db2.gz LJHHYRLJDDTSEI-UHFFFAOYSA-N -1 0 434.366 4.662 40 0 IJABRM CCn1c2cc(C)c(S(=O)(=O)[N-]c3ccccc3Sc3ccccc3)cc2oc1=O ZINC000223357890 557462039 /nfs/dbraw/zinc/46/20/39/557462039.db2.gz LLQZPZSTDCKOPU-UHFFFAOYSA-N -1 0 440.546 4.875 40 0 IJABRM O=C([O-])c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3)o2)cc1 ZINC000017095159 557485453 /nfs/dbraw/zinc/48/54/53/557485453.db2.gz XJEUVHYLOBAOKT-ZRDIBKRKSA-N -1 0 426.881 4.825 40 0 IJABRM C[C@@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118913743 557493567 /nfs/dbraw/zinc/49/35/67/557493567.db2.gz XBSQTYHEGZTYJE-IUZVUQNBSA-N -1 0 433.633 4.623 40 0 IJABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NC[C@@H](C)c2ccccc2)ccc1Cl ZINC000223956773 557534288 /nfs/dbraw/zinc/53/42/88/557534288.db2.gz KNHRBRMUKWIBCQ-QGZVFWFLSA-N -1 0 442.968 4.983 40 0 IJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NC[C@@H](C)c3ccccc3)ccc2Cl)cc1 ZINC000223961054 557534876 /nfs/dbraw/zinc/53/48/76/557534876.db2.gz QYLWXCJDTFDTQY-QGZVFWFLSA-N -1 0 442.968 4.983 40 0 IJABRM CCSc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000223986083 557539439 /nfs/dbraw/zinc/53/94/39/557539439.db2.gz NQVMNBLJMSKLSY-UHFFFAOYSA-N -1 0 442.562 4.860 40 0 IJABRM O=C([O-])c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2)c1 ZINC000224177596 557571335 /nfs/dbraw/zinc/57/13/35/557571335.db2.gz IDTFASAOARNBNB-XZOQPEGZSA-N -1 0 440.528 4.748 40 0 IJABRM COc1ccc(C(=O)[O-])c(OCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)c2ccccc2)c1 ZINC000257201308 568665837 /nfs/dbraw/zinc/66/58/37/568665837.db2.gz AHCWSSJJCQVNGR-IBGZPJMESA-N -1 0 433.504 4.871 40 0 IJABRM C[C@@]1(Cc2ccccc2F)Cc2cc(C(=O)N(CCc3ccccc3)CC(=O)[O-])ccc2O1 ZINC000257221868 568675269 /nfs/dbraw/zinc/67/52/69/568675269.db2.gz DQWPFDOHOXJLFM-HHHXNRCGSA-N -1 0 447.506 4.532 40 0 IJABRM CCCOc1ccc(CC(=O)[O-])cc1-c1cc(-c2ccc(F)cc2)n(C[C@@H](O)CC)n1 ZINC000257327576 568723404 /nfs/dbraw/zinc/72/34/04/568723404.db2.gz XBXJCOGLKMXYOK-IBGZPJMESA-N -1 0 426.488 4.543 40 0 IJABRM Cc1cccc(OCCNc2ncc(C(=O)[O-])c(COc3ccccc3Cl)n2)c1C ZINC000257329417 568724221 /nfs/dbraw/zinc/72/42/21/568724221.db2.gz XJXFFLLIFQIGJC-UHFFFAOYSA-N -1 0 427.888 4.515 40 0 IJABRM CCOc1ccccc1-c1ccc(C(=O)[O-])c(CCc2cc(OC)c(OC)c(OC)c2)n1 ZINC000257333799 568725919 /nfs/dbraw/zinc/72/59/19/568725919.db2.gz YDCBGCRNAOISNL-UHFFFAOYSA-N -1 0 437.492 4.657 40 0 IJABRM O=S(=O)([N-]c1ccc(Br)c(Cl)c1)c1ccc(Br)s1 ZINC000014413634 568905115 /nfs/dbraw/zinc/90/51/15/568905115.db2.gz HCVUVFSCJWQIQR-UHFFFAOYSA-N -1 0 431.558 4.727 40 0 IJABRM CC(C)c1cc(C(=O)Nc2ccccc2)c(NC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])s1 ZINC000017094938 569173180 /nfs/dbraw/zinc/17/31/80/569173180.db2.gz ITZYXHBHKCGWKW-WXRFYESLSA-N -1 0 426.538 4.809 40 0 IJABRM CC[C@@H](C)Oc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc1OC ZINC000009972980 569220298 /nfs/dbraw/zinc/22/02/98/569220298.db2.gz PEGPKIDGJQCETA-NGWPFTMJSA-N -1 0 442.899 4.501 40 0 IJABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2ccccc2Br)cc1 ZINC000107694903 569250953 /nfs/dbraw/zinc/25/09/53/569250953.db2.gz SREZZUWJPWGNIV-UHFFFAOYSA-N -1 0 445.338 4.811 40 0 IJABRM O=C([O-])COc1ccccc1/C=C1/SC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1=O ZINC000214884968 569256241 /nfs/dbraw/zinc/25/62/41/569256241.db2.gz XNPXNPPZHAFMGU-LZYBPNLTSA-N -1 0 438.288 4.693 40 0 IJABRM O=C([O-])[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(OCc2ccccc2Cl)cc1 ZINC000062715567 569288639 /nfs/dbraw/zinc/28/86/39/569288639.db2.gz LBBUAVKEJAQKEF-UXZSZYKQSA-N -1 0 435.907 4.744 40 0 IJABRM CC(C)NC(=O)c1c(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)[O-])sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000035897804 519716242 /nfs/dbraw/zinc/71/62/42/519716242.db2.gz YXMIWLIDRUYDAM-PMPSAXMXSA-N -1 0 446.613 4.643 40 0 IJABRM CCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000035898025 520221696 /nfs/dbraw/zinc/22/16/96/520221696.db2.gz NYGGRSQZLHLJPK-NEPXVJNWSA-N -1 0 439.533 4.752 40 0 IJABRM COC(=O)c1c(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])sc(C)c1-c1cccc(Cl)c1 ZINC000035897924 521767480 /nfs/dbraw/zinc/76/74/80/521767480.db2.gz MQPCKZSOBXSWJZ-GFOFROLCSA-N -1 0 445.924 4.625 40 0 IJABRM COC(=O)c1c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])sc(C)c1-c1ccc(Cl)cc1 ZINC000035897932 521769797 /nfs/dbraw/zinc/76/97/97/521769797.db2.gz UUHHEGJABMVQJV-OQUILHJVSA-N -1 0 445.924 4.625 40 0 IJABRM CC[C@@H](NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 ZINC000022516115 522794432 /nfs/dbraw/zinc/79/44/32/522794432.db2.gz UWEDXSFMYDWZPP-JOCHJYFZSA-N -1 0 438.549 4.686 40 0 IJABRM O=C([O-])c1cccc(NC(=O)CSc2nc(-c3ccccc3)nc3ccc(F)cc32)c1 ZINC000012491696 526390691 /nfs/dbraw/zinc/39/06/91/526390691.db2.gz ZJBZFXZXTODAAI-UHFFFAOYSA-N -1 0 433.464 4.865 40 0 IJABRM Cc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)cc1 ZINC000408545791 555799391 /nfs/dbraw/zinc/79/93/91/555799391.db2.gz OJJHXQZAQZPQOE-UHFFFAOYSA-N -1 0 442.968 4.996 40 0 IJABRM COc1cc(CNc2cccc(C(=O)[O-])c2)ccc1OCC(=O)Nc1ccc(Cl)cc1 ZINC000408614232 555984708 /nfs/dbraw/zinc/98/47/08/555984708.db2.gz ZZWLPUHKFLJFND-UHFFFAOYSA-N -1 0 440.883 4.676 40 0 IJABRM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=Cc1cccn1-c1cccc(C(F)(F)F)c1 ZINC000035202549 555998726 /nfs/dbraw/zinc/99/87/26/555998726.db2.gz SLKHPOGUPGUJEQ-GZTJUZNOSA-N -1 0 429.354 4.591 40 0 IJABRM CCn1c(S/C(=C\c2ccc(O)c(OC)c2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631753 556003251 /nfs/dbraw/zinc/00/32/51/556003251.db2.gz GEDOJMPMKJHDRA-BOPFTXTBSA-N -1 0 431.901 4.550 40 0 IJABRM COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(Cl)ccc2O)C(=O)[O-])o1 ZINC000408632903 556005314 /nfs/dbraw/zinc/00/53/14/556005314.db2.gz KZFZBMUONWFLCH-CHHVJCJISA-N -1 0 439.276 4.975 40 0 IJABRM COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc(Cl)c1O ZINC000408633352 556007498 /nfs/dbraw/zinc/00/74/98/556007498.db2.gz KBHIYHANMZWJDJ-ZSOIEALJSA-N -1 0 439.276 4.975 40 0 IJABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Cl)ccc3OC)C(=O)[O-])o2)c1 ZINC000408634672 556015038 /nfs/dbraw/zinc/01/50/38/556015038.db2.gz WIRSVFZWHADIMO-MFOYZWKCSA-N -1 0 448.884 4.634 40 0 IJABRM CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(Oc4cccc(C)c4C)cc3)ccc21 ZINC000408680207 556074916 /nfs/dbraw/zinc/07/49/16/556074916.db2.gz FYTGGQTWFAIMEY-UHFFFAOYSA-N -1 0 436.533 4.806 40 0 IJABRM Cc1ccc(C2=N/C(=C/c3cc(Br)cc(Br)c3[O-])C(=O)O2)cc1 ZINC000016292160 556598132 /nfs/dbraw/zinc/59/81/32/556598132.db2.gz HDJOMHIDNVSYCO-VGOFMYFVSA-N -1 0 437.087 4.570 40 0 IJABRM COc1ccc(CCc2nc(N3CCCC[C@H]3CCc3ccccc3)ncc2C(=O)[O-])cc1 ZINC000257232127 556709419 /nfs/dbraw/zinc/70/94/19/556709419.db2.gz GJMZUQDBRVOMSS-QFIPXVFZSA-N -1 0 445.563 4.960 40 0 IJABRM C[C@@H](CNc1ncc(C(=O)[O-])c(CCCc2ccccc2)n1)Oc1ccccc1Cl ZINC000257259766 556712391 /nfs/dbraw/zinc/71/23/91/556712391.db2.gz KZWOXHJBHRTRTP-INIZCTEOSA-N -1 0 425.916 4.883 40 0 IJABRM O=C([O-])c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@@H]3C2=O)cc1 ZINC000060254803 556807436 /nfs/dbraw/zinc/80/74/36/556807436.db2.gz RMGUYBFXTMUGFD-MNHALERFSA-N -1 0 447.490 4.808 40 0 IJABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CSc2ccccc2)cc1 ZINC000408907142 556884631 /nfs/dbraw/zinc/88/46/31/556884631.db2.gz LHPJZHBHACUISA-UHFFFAOYSA-N -1 0 442.562 4.535 40 0 IJABRM C[C@@H](OCc1ccccc1)[C@H](C(=O)[O-])N(C)C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000071609698 556887267 /nfs/dbraw/zinc/88/72/67/556887267.db2.gz OJELSPMZRJEODW-IQGLISFBSA-N -1 0 445.515 4.926 40 0 IJABRM O=C([O-])COc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCC4)cc1Br ZINC000409002508 556914785 /nfs/dbraw/zinc/91/47/85/556914785.db2.gz OAIQYDSNYHMRLT-UHFFFAOYSA-N -1 0 449.326 4.559 40 0 IJABRM CC[C@@H](C)N1C(=O)S/C(=C/c2cccc(OC)c2OCc2cccc(C(=O)[O-])c2)C1=O ZINC000409019915 556924007 /nfs/dbraw/zinc/92/40/07/556924007.db2.gz KUVHGXYOMHBVDW-ONDHQXCVSA-N -1 0 441.505 4.807 40 0 IJABRM O=C1NC(=Cc2cc(Cl)c([O-])c(Br)c2)C(=O)N1c1cccc(Cl)c1 ZINC000409067771 556942388 /nfs/dbraw/zinc/94/23/88/556942388.db2.gz PUWIAOPETCDFEY-AWNIVKPZSA-N -1 0 428.069 4.559 40 0 IJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccc(F)cc3)ccc2Cl)cc1 ZINC000019932708 556949294 /nfs/dbraw/zinc/94/92/94/556949294.db2.gz MQFHNALIFZKGTR-UHFFFAOYSA-N -1 0 432.904 4.518 40 0 IJABRM O=C([O-])c1cccc(-n2cccc2/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)c1 ZINC000409130439 556967489 /nfs/dbraw/zinc/96/74/89/556967489.db2.gz HUTJBBCRYVZNSG-LTGZKZEYSA-N -1 0 432.501 4.845 40 0 IJABRM C[C@@H](NS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCC1=CCCCC1)c1ccccc1 ZINC000217476678 557169707 /nfs/dbraw/zinc/16/97/07/557169707.db2.gz JLJADPYOXMRDPN-QGZVFWFLSA-N -1 0 428.554 4.727 40 0 IJABRM CCOc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(F)c1 ZINC000008810087 557171748 /nfs/dbraw/zinc/17/17/48/557171748.db2.gz OXWQOGUBUNBKLW-UHFFFAOYSA-N -1 0 448.903 4.931 40 0 IJABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCCc3ccccc3)ccc2Cl)c1 ZINC000010110297 557203784 /nfs/dbraw/zinc/20/37/84/557203784.db2.gz JSLMXWKADLGSSZ-UHFFFAOYSA-N -1 0 442.968 4.812 40 0 IJABRM COc1cccc(CC[C@@H]2O[C@@H]3c4cc(OC)ccc4OC(C)(C)[C@H]3C[C@@H]2C(=O)[O-])c1 ZINC000585264561 557204657 /nfs/dbraw/zinc/20/46/57/557204657.db2.gz HBSHKSPNSHSOFE-VVSUKSJXSA-N -1 0 426.509 4.655 40 0 IJABRM CCOc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)c(C(=O)[O-])c3c2)cc1 ZINC000011615810 557211948 /nfs/dbraw/zinc/21/19/48/557211948.db2.gz BTHONMYMTUQBBT-UHFFFAOYSA-N -1 0 437.473 4.998 40 0 IJABRM O=C([O-])CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000113882409 557378072 /nfs/dbraw/zinc/37/80/72/557378072.db2.gz QFCYHHJDIHXARH-UHFFFAOYSA-N -1 0 429.108 4.580 40 0 IJABRM COc1ccccc1Oc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000223647620 557496708 /nfs/dbraw/zinc/49/67/08/557496708.db2.gz NIPVKLXYNUDTTQ-UHFFFAOYSA-N -1 0 446.912 4.900 40 0 IJABRM CCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2OC)cc1 ZINC000224562911 557624002 /nfs/dbraw/zinc/62/40/02/557624002.db2.gz BRVPQTRAESQJPI-UHFFFAOYSA-N -1 0 442.562 4.860 40 0 IJABRM O=C([O-])CN(c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000225057334 557683870 /nfs/dbraw/zinc/68/38/70/557683870.db2.gz ALKFBSIATQCWCA-UHFFFAOYSA-N -1 0 447.512 4.699 40 0 IJABRM COc1cccc([C@H](CC(=O)[O-])NC(=S)Nc2c(C)cc(Br)cc2C)c1 ZINC000225223875 557702165 /nfs/dbraw/zinc/70/21/65/557702165.db2.gz SHSXSESVZINQLY-INIZCTEOSA-N -1 0 437.359 4.577 40 0 IJABRM O=C([O-])C[C@@H](NC(=S)Nc1ccc(Br)cn1)c1ccc(Cl)cc1Cl ZINC000225225144 557702421 /nfs/dbraw/zinc/70/24/21/557702421.db2.gz FOVAGGRDCUBQMK-GFCCVEGCSA-N -1 0 449.157 4.653 40 0 IJABRM Cc1nc2cc(C(=O)N(CC(=O)[O-])Cc3ccccc3Cl)ccc2n1Cc1ccccc1 ZINC000257313888 568717092 /nfs/dbraw/zinc/71/70/92/568717092.db2.gz UUMYBDDUQVJNJC-UHFFFAOYSA-N -1 0 447.922 4.773 40 0 IJABRM O=C([O-])c1cc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)ccc1Cl ZINC000014269523 568828671 /nfs/dbraw/zinc/82/86/71/568828671.db2.gz PZXVSUKSUZHJMI-UHFFFAOYSA-N -1 0 440.908 4.744 40 0 IJABRM C[C@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])c2C(=O)Nc2ccccc2)C1 ZINC000017102439 569174040 /nfs/dbraw/zinc/17/40/40/569174040.db2.gz SKHQUMWPLOVAFG-UAGQMJEPSA-N -1 0 438.549 4.731 40 0 IJABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)CCc2ccc(C)cc2)cc1 ZINC000010357694 569223656 /nfs/dbraw/zinc/22/36/56/569223656.db2.gz QVXXLWDIASUDKN-UHFFFAOYSA-N -1 0 438.549 4.684 40 0 IJABRM CSc1ccccc1[N-]S(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCC2)c1 ZINC000026116576 569242359 /nfs/dbraw/zinc/24/23/59/569242359.db2.gz WMSOFQWADZLCSC-UHFFFAOYSA-N -1 0 436.624 4.557 40 0 IJABRM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=Cc1ccc(-c2cccc(Br)c2)o1 ZINC000033546076 569244351 /nfs/dbraw/zinc/24/43/51/569244351.db2.gz BJCCZSJAAJKKQO-MHWRWJLKSA-N -1 0 441.237 4.804 40 0 IJABRM COc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)c1 ZINC000108988313 569253404 /nfs/dbraw/zinc/25/34/04/569253404.db2.gz AEGZRKRSQKVWNT-UHFFFAOYSA-N -1 0 430.913 4.710 40 0 IJABRM COc1cc(/C=C/C(=O)N[C@H](C(=O)[O-])C(C)C)ccc1OCc1ccc(C(C)(C)C)cc1 ZINC000062715790 569288679 /nfs/dbraw/zinc/28/86/79/569288679.db2.gz PDRVCZGLGQHKLT-ZXFWNXIDSA-N -1 0 439.552 4.810 40 0 IJABRM CC[C@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])c2C(=O)NC2CCCC2)C1 ZINC000019641752 569325168 /nfs/dbraw/zinc/32/51/68/569325168.db2.gz YTTQBINDFOXQJF-UAGQMJEPSA-N -1 0 444.597 4.541 40 0 IJABRM COc1ccc(OC)c(-c2nc(Nc3cc(Cl)cc(Cl)c3)sc2CC(=O)[O-])c1 ZINC000408879169 569584602 /nfs/dbraw/zinc/58/46/02/569584602.db2.gz CSYDOTOWIYNYKC-UHFFFAOYSA-N -1 0 439.320 5.505 40 0 IJABRM CC1=C[C@@H](CNC(=O)CCC(=O)[O-])[C@H](C(C)C)C[C@H]1Cc1nc2cc(Cl)ccc2[nH]1 ZINC000072321035 291388641 /nfs/dbraw/zinc/38/86/41/291388641.db2.gz QVGXRFCFGYCBLY-BQFCYCMXSA-N -1 0 431.964 4.594 40 0 biogenic,in-vitro IJABRM COC(=O)c1c(NC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])sc(C)c1-c1cc(C)ccc1C ZINC000001218840 555685089 /nfs/dbraw/zinc/68/50/89/555685089.db2.gz TUIANXONBNCETF-PDWMJMLSSA-N -1 0 441.549 4.812 40 0 IJABRM O=C1OC(/C=C/c2ccccc2)=N/C1=C/c1cc(Br)cc(Br)c1[O-] ZINC000001735729 555711440 /nfs/dbraw/zinc/71/14/40/555711440.db2.gz VKNPFBADBFVTEX-YSLZEPIFSA-N -1 0 449.098 4.927 40 0 IJABRM O=C([O-])[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002389710 555775167 /nfs/dbraw/zinc/77/51/67/555775167.db2.gz XGFMHBUVVWZBFT-KBMIEXCESA-N -1 0 443.499 4.680 40 0 IJABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cn(C)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000408633263 556007504 /nfs/dbraw/zinc/00/75/04/556007504.db2.gz XHXVZOPLKYUDPF-NVMNQCDNSA-N -1 0 440.912 4.843 40 0 IJABRM CCn1c(S/C(=C\c2cccc(OC)c2O)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408634920 556011472 /nfs/dbraw/zinc/01/14/72/556011472.db2.gz XZNBDNFSZLBPBA-WJDWOHSUSA-N -1 0 431.901 4.550 40 0 IJABRM COc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])c(OC)c1OC ZINC000408634626 556014929 /nfs/dbraw/zinc/01/49/29/556014929.db2.gz SOZJXVCARQMJDC-GDNBJRDFSA-N -1 0 448.884 4.634 40 0 IJABRM O=C1OC(/C=C\c2ccccc2)=N/C1=C\c1cc(Br)cc(Br)c1[O-] ZINC000005328252 556045717 /nfs/dbraw/zinc/04/57/17/556045717.db2.gz VKNPFBADBFVTEX-QFVQWYESSA-N -1 0 449.098 4.927 40 0 IJABRM COc1ccc(OC)c(-c2nc(Nc3ccc(Br)cc3)sc2CC(=O)[O-])c1 ZINC000006136545 556076974 /nfs/dbraw/zinc/07/69/74/556076974.db2.gz AAMMGOLNZKDJHK-UHFFFAOYSA-N -1 0 449.326 4.961 40 0 IJABRM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2ccccc2)cc1C(C)C ZINC000408694394 556096517 /nfs/dbraw/zinc/09/65/17/556096517.db2.gz FRLLJAXACPOCKF-UHFFFAOYSA-N -1 0 438.549 4.549 40 0 IJABRM Cc1sc2nc(-c3cc(Br)c([O-])c(Br)c3)[nH]c(=O)c2c1C ZINC000408735944 556202696 /nfs/dbraw/zinc/20/26/96/556202696.db2.gz ZTJUZGBOVFUSQU-UHFFFAOYSA-N -1 0 430.121 4.911 40 0 IJABRM O=C(Nc1ccccc1C(F)(F)F)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000010009707 556321380 /nfs/dbraw/zinc/32/13/80/556321380.db2.gz HKYNIAIILRWIAQ-UHFFFAOYSA-N -1 0 426.441 4.820 40 0 IJABRM Cc1cc(OCC(=O)Nc2cc(Br)c([O-])c(Br)c2)ccc1Cl ZINC000032116774 556532749 /nfs/dbraw/zinc/53/27/49/556532749.db2.gz PLYDCCKVDNYAET-UHFFFAOYSA-N -1 0 449.526 4.897 40 0 IJABRM CCOc1cc(C(=O)[O-])cc(Br)c1OCc1ccc(Br)cc1 ZINC000226329109 556684290 /nfs/dbraw/zinc/68/42/90/556684290.db2.gz VPNLVLSDGARSFT-UHFFFAOYSA-N -1 0 430.092 4.888 40 0 IJABRM C[C@H](CNc1ncc(C(=O)[O-])c(CCCc2ccccc2)n1)Oc1ccccc1Cl ZINC000257259767 556712419 /nfs/dbraw/zinc/71/24/19/556712419.db2.gz KZWOXHJBHRTRTP-MRXNPFEDSA-N -1 0 425.916 4.883 40 0 IJABRM CCOC(=O)c1sc([N-]c2ncc(C(=O)Nc3ccc(F)c(Cl)c3)c(C)n2)nc1C ZINC000019819547 556922879 /nfs/dbraw/zinc/92/28/79/556922879.db2.gz CMAQXLZFYLKURJ-UHFFFAOYSA-N -1 0 449.895 4.515 40 0 IJABRM COc1cc(C=C(Sc2nnc(C)[nH]2)C(=O)[O-])cc(Cl)c1OCc1ccccc1 ZINC000409196002 556994205 /nfs/dbraw/zinc/99/42/05/556994205.db2.gz YBYWBSPMIGNOBY-YVLHZVERSA-N -1 0 431.901 4.572 40 0 IJABRM O=C([O-])c1ccccc1-c1ccc(C=C2SC(=O)N(CC(=O)c3ccccc3)C2=O)o1 ZINC000409226166 557014017 /nfs/dbraw/zinc/01/40/17/557014017.db2.gz SNIPYJAFZFTDGO-NDENLUEZSA-N -1 0 433.441 4.564 40 0 IJABRM O=C([O-])c1cccc(NC(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)c1 ZINC000072191480 557099878 /nfs/dbraw/zinc/09/98/78/557099878.db2.gz KHGGMDPAPCPZEE-UHFFFAOYSA-N -1 0 448.479 4.502 40 0 IJABRM COc1ccc([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 ZINC000216235659 557140981 /nfs/dbraw/zinc/14/09/81/557140981.db2.gz GGTDIMPQHMNIHB-GOSISDBHSA-N -1 0 438.549 4.604 40 0 IJABRM Cc1cccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)c1 ZINC000010112396 557204717 /nfs/dbraw/zinc/20/47/17/557204717.db2.gz DEYSCNQJESXZSF-UHFFFAOYSA-N -1 0 442.968 4.996 40 0 IJABRM Cc1cccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)c1 ZINC000010112395 557204871 /nfs/dbraw/zinc/20/48/71/557204871.db2.gz KFRBIAZVKKDJIF-UHFFFAOYSA-N -1 0 442.968 4.996 40 0 IJABRM O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C12CC(C(F)(F)F)(C1)C2 ZINC000026475209 557242347 /nfs/dbraw/zinc/24/23/47/557242347.db2.gz SGSMDMJQEGMXNE-OSFYOIPJSA-N -1 0 431.410 4.711 40 0 IJABRM C[C@]12CC[C@@H]3C[C@@]1([C@@H](NC(=O)OCC1c4ccccc4-c4ccccc41)C(=O)[O-])OC[C@@]32C ZINC000583929823 557245927 /nfs/dbraw/zinc/24/59/27/557245927.db2.gz LPOKYXFDISXUIB-USSRKVAOSA-N -1 0 447.531 4.574 40 0 IJABRM CCCCN1C(=O)S/C(=C\c2cc(Br)c([O-])c(Br)c2)C1=O ZINC000409062327 557287406 /nfs/dbraw/zinc/28/74/06/557287406.db2.gz RWAPITFFXSPYLP-XFFZJAGNSA-N -1 0 435.137 4.754 40 0 IJABRM C[C@H]1CN2C(=N[C@@H](c3ccccn3)[C@@H]2c2ccccc2OCc2ccc(C(=O)[O-])cc2)S1 ZINC000222634924 557366150 /nfs/dbraw/zinc/36/61/50/557366150.db2.gz ORCLPLOAOKBYGB-GMWOSMDTSA-N -1 0 445.544 4.948 40 0 IJABRM CC(=O)O[C@H]1[C@@H](CC(=O)[O-])C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118929789 557407138 /nfs/dbraw/zinc/40/71/38/557407138.db2.gz ZCECNGOCGUYLHX-QKAIHEFKSA-N -1 0 434.573 4.593 40 0 IJABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(F)cc3F)ccc2Cl)c1 ZINC000014155468 557427104 /nfs/dbraw/zinc/42/71/04/557427104.db2.gz WCSZEYKHCHXFRB-UHFFFAOYSA-N -1 0 436.867 4.980 40 0 IJABRM O=C([O-])c1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1Cl ZINC000014269488 557428684 /nfs/dbraw/zinc/42/86/84/557428684.db2.gz HQVFVJJTEHMTDX-UHFFFAOYSA-N -1 0 440.908 4.744 40 0 IJABRM O=C([O-])c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCCC2)c1 ZINC000223110111 557433019 /nfs/dbraw/zinc/43/30/19/557433019.db2.gz OWNZSULDNKZEIY-GOTSBHOMSA-N -1 0 446.576 4.876 40 0 IJABRM Cn1c(=O)oc2cc(S(=O)(=O)[N-]c3ccccc3Sc3ccccc3)c(Cl)cc21 ZINC000223348452 557461171 /nfs/dbraw/zinc/46/11/71/557461171.db2.gz OADBPOBLNOGXCB-UHFFFAOYSA-N -1 0 446.937 4.737 40 0 IJABRM O=C([O-])c1cc(Cl)cc(Cl)c1NC(=S)NC(=O)c1cccc(Br)c1 ZINC000016386148 557472860 /nfs/dbraw/zinc/47/28/60/557472860.db2.gz SYXHGADVWAFLTF-UHFFFAOYSA-N -1 0 448.125 4.581 40 0 IJABRM O=C([O-])c1cc(Cl)cc(Cl)c1NC(=S)NC(=O)c1ccccc1Br ZINC000016449276 557474241 /nfs/dbraw/zinc/47/42/41/557474241.db2.gz PSEWTJWOKSBYDM-UHFFFAOYSA-N -1 0 448.125 4.581 40 0 IJABRM O=C([O-])c1ccc(Cl)c(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)c1 ZINC000017096663 557477105 /nfs/dbraw/zinc/47/71/05/557477105.db2.gz HDFIZHAKCADUSA-ZZXKWVIFSA-N -1 0 429.712 4.871 40 0 IJABRM O=C([O-])c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)o1 ZINC000225027098 557679357 /nfs/dbraw/zinc/67/93/57/557679357.db2.gz BSQARFKXNVKBSO-FCHUYYIVSA-N -1 0 433.533 4.955 40 0 IJABRM O=C([O-])c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)o1 ZINC000225027034 557679369 /nfs/dbraw/zinc/67/93/69/557679369.db2.gz BSQARFKXNVKBSO-FGZHOGPDSA-N -1 0 433.533 4.955 40 0 IJABRM CC(C)(Cc1ccccc1)NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000225057689 557683884 /nfs/dbraw/zinc/68/38/84/557683884.db2.gz LDUISICZXBBLLR-UHFFFAOYSA-N -1 0 442.968 4.892 40 0 IJABRM CCc1ccc(CC)c(CNC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000225171021 557695666 /nfs/dbraw/zinc/69/56/66/557695666.db2.gz KZQVAQMQCSKILT-UHFFFAOYSA-N -1 0 436.577 4.851 40 0 IJABRM Cc1cc(Br)cc(C)c1NC(=S)N[C@H](CC(=O)[O-])c1ccc(F)cc1 ZINC000225223786 557702230 /nfs/dbraw/zinc/70/22/30/557702230.db2.gz DSDGPKSOXOUXTF-OAHLLOKOSA-N -1 0 425.323 4.707 40 0 IJABRM Cc1ccc(C2=N/C(=C\c3cc(Br)c([O-])c(Br)c3)C(=O)O2)cc1 ZINC000059484459 557825309 /nfs/dbraw/zinc/82/53/09/557825309.db2.gz WOXKMEFPRKYFKG-ZSOIEALJSA-N -1 0 437.087 4.570 40 0 IJABRM COc1ccc(C(=O)[O-])c(OCC(=O)N(Cc2ccc(C)cc2)[C@H](C)c2ccccc2)c1 ZINC000257201309 568665742 /nfs/dbraw/zinc/66/57/42/568665742.db2.gz AHCWSSJJCQVNGR-LJQANCHMSA-N -1 0 433.504 4.871 40 0 IJABRM O=C([O-])CN(CCc1ccc(Cl)cc1)C(=O)COc1ccccc1Oc1ccccc1 ZINC000257203880 568667125 /nfs/dbraw/zinc/66/71/25/568667125.db2.gz ASBCJASLSRRJRK-UHFFFAOYSA-N -1 0 439.895 4.667 40 0 IJABRM CCCOc1ccc(CC(=O)[O-])cc1[C@H]1C[C@](C)(NC(C)=O)C[C@@H](c2ccc(F)cc2)O1 ZINC000257214973 568672039 /nfs/dbraw/zinc/67/20/39/568672039.db2.gz CODFHIHYDIAMLY-JBRSBNLGSA-N -1 0 443.515 4.729 40 0 IJABRM COc1ccc(-c2cc(C(=O)N(CC(=O)[O-])Cc3ccc(F)cc3)c3ccccc3n2)cc1 ZINC000257222061 568675267 /nfs/dbraw/zinc/67/52/67/568675267.db2.gz DRSGVCCQSRLFFQ-UHFFFAOYSA-N -1 0 444.462 4.777 40 0 IJABRM COc1ccccc1CN(CC(=O)[O-])C(=O)c1[nH]c2ccc(C)cc2c1-c1ccccc1 ZINC000257242323 568684476 /nfs/dbraw/zinc/68/44/76/568684476.db2.gz IBXLOARAOLELGL-UHFFFAOYSA-N -1 0 428.488 4.879 40 0 IJABRM CCn1cc(CCc2nc(NCCOc3ccc(F)cc3)ncc2C(=O)[O-])c2ccccc21 ZINC000257294986 568708946 /nfs/dbraw/zinc/70/89/46/568708946.db2.gz QWNDXZBCQXCHKK-UHFFFAOYSA-N -1 0 448.498 4.565 40 0 IJABRM COc1ccc(C(=O)[O-])c(OCC(=O)N(Cc2ccccc2OC)[C@@H](C)c2ccccc2)c1 ZINC000257308446 568714938 /nfs/dbraw/zinc/71/49/38/568714938.db2.gz TWSFNGZBDXIJBQ-SFHVURJKSA-N -1 0 449.503 4.571 40 0 IJABRM O=C([O-])CN(Cc1c(F)cccc1Cl)C(=O)c1cccc(OCc2ccc(F)cc2)c1 ZINC000257340645 568728851 /nfs/dbraw/zinc/72/88/51/568728851.db2.gz ZHAMQVTVYXJAFI-UHFFFAOYSA-N -1 0 445.849 4.924 40 0 IJABRM Cc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(F)c(Cl)c1 ZINC000033648348 569245357 /nfs/dbraw/zinc/24/53/57/569245357.db2.gz OPYWMPPHSSREEV-RQZCQDPDSA-N -1 0 441.846 4.982 40 0 IJABRM Cc1ccc(COc2ccc(Br)cc2/C=C/C(=O)N[C@H](C(=O)[O-])C(C)C)cc1 ZINC000062715896 569288628 /nfs/dbraw/zinc/28/86/28/569288628.db2.gz IHWHOJVBDFJRSF-MAIVGLDJSA-N -1 0 446.341 4.575 40 0 IJABRM CC(C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3ccc(C(=O)[O-])cc3)c2)cc1 ZINC000035268933 519838066 /nfs/dbraw/zinc/83/80/66/519838066.db2.gz ZSGMILQZVFVIOC-UHFFFAOYSA-N -1 0 432.476 4.778 40 0 IJABRM O=C(NCc1ccccc1)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000001579730 555703961 /nfs/dbraw/zinc/70/39/61/555703961.db2.gz DHZOGKCKEJECFV-UHFFFAOYSA-N -1 0 435.332 4.724 40 0 IJABRM CCOc1cc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)[O-])ccc1O ZINC000408630726 556001645 /nfs/dbraw/zinc/00/16/45/556001645.db2.gz AOTOKCLOZWXGAV-MFOYZWKCSA-N -1 0 448.884 4.721 40 0 IJABRM CCn1c(S/C(=C\c2ccc(C(=O)OC)cc2)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408630775 556001692 /nfs/dbraw/zinc/00/16/92/556001692.db2.gz AZQRSDLUWQHQKE-ATVHPVEESA-N -1 0 443.912 4.623 40 0 IJABRM CCCc1nc(SC(=Cc2ccc(OCc3ccccc3F)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408631867 556003615 /nfs/dbraw/zinc/00/36/15/556003615.db2.gz MLTAHJXBEHOXRP-UNOMPAQXSA-N -1 0 443.500 4.702 40 0 IJABRM CCn1c(S/C(=C\c2cc(OC)ccc2OC)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408632342 556005726 /nfs/dbraw/zinc/00/57/26/556005726.db2.gz DPFKHLFHCOXWPU-PDGQHHTCSA-N -1 0 445.928 4.853 40 0 IJABRM C[C@@]1(C(=O)[O-])CC[C@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@]32C)[C@H]1C[C@H]1Nc2ccccc2C1=O ZINC000004707572 556007299 /nfs/dbraw/zinc/00/72/99/556007299.db2.gz YUEVLHIQVRSRGA-FRRSJZAGSA-N -1 0 425.569 4.748 40 0 IJABRM CCOc1cc(C=C(Sc2n[nH]c(CC)n2)C(=O)[O-])ccc1OCc1ccc(F)cc1 ZINC000408633444 556007860 /nfs/dbraw/zinc/00/78/60/556007860.db2.gz YLPAEJNMJFXOLL-UNOMPAQXSA-N -1 0 443.500 4.702 40 0 IJABRM C[C@H]1CN([C@H](c2sc3nc(-c4ccco4)nn3c2[O-])c2ccc(Cl)cc2)C[C@H](C)O1 ZINC000036370412 556306867 /nfs/dbraw/zinc/30/68/67/556306867.db2.gz CVVMUTDTNNDNIO-DCGLDWPTSA-N -1 0 444.944 4.608 40 0 IJABRM O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000010054981 556323653 /nfs/dbraw/zinc/32/36/53/556323653.db2.gz TTXHBLFAMJGIEQ-UHFFFAOYSA-N -1 0 442.440 4.700 40 0 IJABRM COc1ccccc1-c1cccc(C(=O)N(CC(=O)[O-])Cc2ccccc2OC(C)C)c1 ZINC000257227177 556708689 /nfs/dbraw/zinc/70/86/89/556708689.db2.gz FOAHMJPPXUYDFQ-UHFFFAOYSA-N -1 0 433.504 4.876 40 0 IJABRM O=C([O-])CCc1ccc(-c2ccc(Cl)cc2)n1NC(=O)c1ccc(Br)cc1 ZINC000408973560 556904948 /nfs/dbraw/zinc/90/49/48/556904948.db2.gz UHVQEZGBCQTMMZ-UHFFFAOYSA-N -1 0 447.716 4.972 40 0 IJABRM CCOc1cc(/C=C2/NC(=O)[N-]C2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000409050021 556932439 /nfs/dbraw/zinc/93/24/39/556932439.db2.gz ZMXRSPCKZPVASN-GIDUJCDVSA-N -1 0 441.698 4.805 40 0 IJABRM CCn1c2ccc(S(=O)(=O)[N-]c3ccccc3Sc3ccccc3)cc2oc1=O ZINC000019936844 556951183 /nfs/dbraw/zinc/95/11/83/556951183.db2.gz VLNUYPJTUDQLRB-UHFFFAOYSA-N -1 0 426.519 4.566 40 0 IJABRM O=C([O-])Cn1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000409134701 556968901 /nfs/dbraw/zinc/96/89/01/556968901.db2.gz SWMQBNIDVHVSGI-NVMNQCDNSA-N -1 0 426.881 4.616 40 0 IJABRM Cc1ccc(CN2C(=O)N/C(=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C2=O)cc1 ZINC000409238354 557019856 /nfs/dbraw/zinc/01/98/56/557019856.db2.gz XCCHDUBYUAHEAC-YBFXNURJSA-N -1 0 436.851 4.700 40 0 IJABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NCCSC(C)(C)C)ccc1Cl ZINC000409410318 557103554 /nfs/dbraw/zinc/10/35/54/557103554.db2.gz MIHQCGMTFQRGJY-UHFFFAOYSA-N -1 0 441.018 4.711 40 0 IJABRM C[C@H](NS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCC1=CCCCC1)c1ccccc1 ZINC000217476752 557169840 /nfs/dbraw/zinc/16/98/40/557169840.db2.gz JLJADPYOXMRDPN-KRWDZBQOSA-N -1 0 428.554 4.727 40 0 IJABRM COc1ccc(-c2cc(-c3ccccc3OC)n(Cc3ccccc3)n2)c(OCC(=O)[O-])c1 ZINC000585265095 557204527 /nfs/dbraw/zinc/20/45/27/557204527.db2.gz UWCLBUCZVRLWRG-UHFFFAOYSA-N -1 0 444.487 4.746 40 0 IJABRM CCc1ccc(C[C@@]2(C)Cc3cc(C(=O)N(CC(=O)[O-])Cc4ccccc4)ccc3O2)cc1 ZINC000585266872 557206826 /nfs/dbraw/zinc/20/68/26/557206826.db2.gz ACASCRVZUHWTSV-NDEPHWFRSA-N -1 0 443.543 4.912 40 0 IJABRM C[C@H](CCC(=O)[O-])[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C ZINC000118915676 557405657 /nfs/dbraw/zinc/40/56/57/557405657.db2.gz DFWCSGAJNBBVMR-SAIIVDBYSA-N -1 0 446.628 4.891 40 0 in-vitro IJABRM C[C@@H](CCC(=O)[O-])[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C ZINC000118915675 557405663 /nfs/dbraw/zinc/40/56/63/557405663.db2.gz DFWCSGAJNBBVMR-KOVLXLRESA-N -1 0 446.628 4.891 40 0 in-vitro IJABRM O=C([O-])c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)c1 ZINC000223109922 557433065 /nfs/dbraw/zinc/43/30/65/557433065.db2.gz OWNZSULDNKZEIY-DHIUTWEWSA-N -1 0 446.576 4.876 40 0 IJABRM Cc1noc(C)c1S(=O)(=O)[N-]c1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 ZINC000223214964 557446939 /nfs/dbraw/zinc/44/69/39/557446939.db2.gz ZPYQSEUGNRUHRH-UHFFFAOYSA-N -1 0 427.526 4.642 40 0 IJABRM O=C([O-])c1cc(Br)ccc1NC(=S)NC(=O)c1cccc(Cl)c1Cl ZINC000016383834 557472551 /nfs/dbraw/zinc/47/25/51/557472551.db2.gz BKXBYLCNVSLNNM-UHFFFAOYSA-N -1 0 448.125 4.581 40 0 IJABRM O=C([O-])c1cc(Cl)ccc1NC(=S)NC(=O)c1cccc(COc2ccccc2)c1 ZINC000016490774 557474295 /nfs/dbraw/zinc/47/42/95/557474295.db2.gz ZOGBUQWDMGGWFR-UHFFFAOYSA-N -1 0 440.908 4.744 40 0 IJABRM CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)[O-])cc1 ZINC000016575730 557474427 /nfs/dbraw/zinc/47/44/27/557474427.db2.gz MXRCJUHVZAXFCV-BJMVGYQFSA-N -1 0 447.354 4.797 40 0 IJABRM CCCOc1cccc(C(=O)NC(=S)Nc2cc(C(=O)[O-])c(Cl)cc2Cl)c1 ZINC000020152671 557508779 /nfs/dbraw/zinc/50/87/79/557508779.db2.gz UEFOLSMVBUDLSR-UHFFFAOYSA-N -1 0 427.309 4.607 40 0 IJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCC3=CCCCC3)ccc2Cl)c(C)c1 ZINC000223964743 557535591 /nfs/dbraw/zinc/53/55/91/557535591.db2.gz VZITZHDIFKIKDN-UHFFFAOYSA-N -1 0 432.973 4.988 40 0 IJABRM CCOC(=O)c1c([N-]S(=O)(=O)c2ccc3cc(OC)ccc3c2)sc2c1CCCC2 ZINC000225648344 557756556 /nfs/dbraw/zinc/75/65/56/557756556.db2.gz BBRHRQDLMPPQFF-UHFFFAOYSA-N -1 0 445.562 4.766 40 0 IJABRM COc1ccc(-n2c(COc3cccc4ccccc43)nnc2S[C@@H](C)C(=O)[O-])cc1 ZINC000006177225 562946427 /nfs/dbraw/zinc/94/64/27/562946427.db2.gz HAYWXRVSUJCEJL-HNNXBMFYSA-N -1 0 435.505 4.573 40 0 IJABRM C[C@H](CCC(=O)NCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000248263598 568634322 /nfs/dbraw/zinc/63/43/22/568634322.db2.gz XBSQTYHEGZTYJE-IBBBYNRLSA-N -1 0 433.633 4.623 40 0 IJABRM O=C([O-])CSc1nnc(COc2cccc3ccccc32)n1-c1cccc(Cl)c1 ZINC000000924675 568637680 /nfs/dbraw/zinc/63/76/80/568637680.db2.gz OMPSLNOKLFWFFG-UHFFFAOYSA-N -1 0 425.897 4.830 40 0 IJABRM COc1ccc(CCc2nc(NCCOc3cc(C(C)C)ccc3C)ncc2C(=O)[O-])cc1 ZINC000257235412 568681670 /nfs/dbraw/zinc/68/16/70/568681670.db2.gz GXSILBCWNNXFGY-UHFFFAOYSA-N -1 0 449.551 4.891 40 0 IJABRM O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1OCc1ccc(Cl)cc1 ZINC000257283240 568703652 /nfs/dbraw/zinc/70/36/52/568703652.db2.gz OXKVLADNSDTCIE-UHFFFAOYSA-N -1 0 436.316 4.691 40 0 IJABRM CCc1ccc(OCC(=O)[O-])c([C@H]2C[C@](C)(NC(C)=O)C[C@@H](c3ccc(Cl)cc3)O2)c1 ZINC000257285416 568704345 /nfs/dbraw/zinc/70/43/45/568704345.db2.gz PGZYYOINDNJZNN-WMTXJRDZSA-N -1 0 445.943 4.853 40 0 IJABRM COc1cc(CCc2nc(N3CCC[C@@H]3c3cccc(F)c3)ncc2C(=O)[O-])ccc1C ZINC000257312661 568716503 /nfs/dbraw/zinc/71/65/03/568716503.db2.gz UPAAYJXXODLDIM-JOCHJYFZSA-N -1 0 435.499 4.758 40 0 IJABRM COc1ccc(CCc2nc(N3CCCC[C@H]3Cc3ccccc3)ncc2C(=O)[O-])cc1 ZINC000257339976 568728500 /nfs/dbraw/zinc/72/85/00/568728500.db2.gz ZDZNKNNSYDLTPR-NRFANRHFSA-N -1 0 431.536 4.570 40 0 IJABRM O=C([O-])[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000098044061 568795011 /nfs/dbraw/zinc/79/50/11/568795011.db2.gz XGFMHBUVVWZBFT-DFBJGRDBSA-N -1 0 443.499 4.680 40 0 IJABRM COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(F)(F)F)cc1Br ZINC000324173085 568839577 /nfs/dbraw/zinc/83/95/77/568839577.db2.gz GFFQYQWVNAKVGA-UHFFFAOYSA-N -1 0 444.656 4.931 40 0 IJABRM COc1ccc(OC)c(N(CC(=O)Nc2cc(C)ccc2C)c2n[n-]c(=S)s2)c1 ZINC000016768836 569161498 /nfs/dbraw/zinc/16/14/98/569161498.db2.gz ZPUCUTWUOBFTOZ-UHFFFAOYSA-N -1 0 430.555 4.612 40 0 IJABRM Cc1ccc2nc(-c3ccc(N4C(=O)[C@H]5CC[C@H](C)C[C@@H]5C4=O)cc3)cc(C(=O)[O-])c2c1 ZINC000008918664 569166352 /nfs/dbraw/zinc/16/63/52/569166352.db2.gz BYZMWBPAPOOQPR-DCPHZVHLSA-N -1 0 428.488 4.834 40 0 IJABRM C=CCOc1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c2C)cc1 ZINC000033788219 569246785 /nfs/dbraw/zinc/24/67/85/569246785.db2.gz OWDXLCNWPMRNIQ-HYARGMPZSA-N -1 0 445.475 4.754 40 0 IJABRM O=C(CSc1ccc(Cl)cc1)Nc1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000060243825 569249701 /nfs/dbraw/zinc/24/97/01/569249701.db2.gz CIHAFFWVMFLSTM-UHFFFAOYSA-N -1 0 432.954 4.872 40 0 IJABRM CCN1C(=O)S/C(=C\c2cc(C)n(-c3sc4c(c3C(=O)[O-])CCCC4)c2C)C1=O ZINC000108091395 569252323 /nfs/dbraw/zinc/25/23/23/569252323.db2.gz HNXAFKQAPWGQRO-YBEGLDIGSA-N -1 0 430.551 4.789 40 0 IJABRM Cc1ccc(COc2ccc(Br)cc2/C=C/C(=O)N[C@@H](C(=O)[O-])C(C)C)cc1 ZINC000062715898 569288671 /nfs/dbraw/zinc/28/86/71/569288671.db2.gz IHWHOJVBDFJRSF-OGECGYFKSA-N -1 0 446.341 4.575 40 0 IJABRM CCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000035898022 520221792 /nfs/dbraw/zinc/22/17/92/520221792.db2.gz SYCWZYNGUUMWOW-NONVJHHQSA-N -1 0 443.496 4.582 40 0 IJABRM CC1=CC[C@](C(=O)[O-])(C(=O)NCc2ccccc2)[C@@H](c2ccc(Br)cc2)C1 ZINC000012416763 520875715 /nfs/dbraw/zinc/87/57/15/520875715.db2.gz MQIMVMXYDUSLQN-DENIHFKCSA-N -1 0 428.326 4.660 40 0 IJABRM COC(=O)c1c(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)[O-])sc(C)c1-c1ccc(C)cc1 ZINC000036007358 521767815 /nfs/dbraw/zinc/76/78/15/521767815.db2.gz LLGMNZJAUKGBDU-JFRXWTBNSA-N -1 0 439.533 4.670 40 0 IJABRM O=C(c1ccccc1[N-]S(=O)(=O)c1ccc(Oc2ccccc2)cc1)N1CCCCC1 ZINC000020456393 526807184 /nfs/dbraw/zinc/80/71/84/526807184.db2.gz JKEZXSODUFGDIP-UHFFFAOYSA-N -1 0 436.533 4.906 40 0 IJABRM CC(C)CNC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(F)(F)F)cc1 ZINC000408597235 555964626 /nfs/dbraw/zinc/96/46/26/555964626.db2.gz UHTIXPFWQIHFHO-UHFFFAOYSA-N -1 0 449.882 4.937 40 0 IJABRM O=C([O-])CC[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccccc2-c2ccccc2)CC1 ZINC000408610664 555980704 /nfs/dbraw/zinc/98/07/04/555980704.db2.gz RCSNRSHDZCUBFP-VWLOTQADSA-N -1 0 446.522 4.857 40 0 IJABRM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2)c(C)c1 ZINC000408627293 555998120 /nfs/dbraw/zinc/99/81/20/555998120.db2.gz ZEPOTQKPKCDEFP-UHFFFAOYSA-N -1 0 430.913 4.710 40 0 IJABRM CCOc1ccccc1C=C(Sc1n[nH]c(-c2cc(Cl)ccc2OC)n1)C(=O)[O-] ZINC000408630527 556001472 /nfs/dbraw/zinc/00/14/72/556001472.db2.gz BBQYILSFMPACIZ-YVLHZVERSA-N -1 0 431.901 4.750 40 0 IJABRM Cc1nnc(S/C(=C\c2cc(Br)ccc2OCc2ccccc2)C(=O)[O-])o1 ZINC000408632057 556004334 /nfs/dbraw/zinc/00/43/34/556004334.db2.gz IUOUFLCDIWXBDN-YVLHZVERSA-N -1 0 447.310 4.937 40 0 IJABRM C[C@@]1(C(=O)[O-])CC[C@H]2[C@@H](CC[C@H]3C[C@H](O)CC[C@]32C)[C@H]1C[C@H]1Nc2ccccc2C1=O ZINC000004707574 556007297 /nfs/dbraw/zinc/00/72/97/556007297.db2.gz YUEVLHIQVRSRGA-VVPFOKDGSA-N -1 0 425.569 4.748 40 0 IJABRM CCOc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])cc(Br)c1OC ZINC000408633822 556009456 /nfs/dbraw/zinc/00/94/56/556009456.db2.gz MCLSIFDTHPCXFA-YBEGLDIGSA-N -1 0 449.326 4.951 40 0 IJABRM COc1ccc(OC)c(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)[O-])c1 ZINC000408634353 556014655 /nfs/dbraw/zinc/01/46/55/556014655.db2.gz UQYCSJQTITVLHW-MFOYZWKCSA-N -1 0 448.884 4.634 40 0 IJABRM COC(=O)c1c(NC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])sc(C)c1-c1ccc(C)cc1 ZINC000015746538 556548138 /nfs/dbraw/zinc/54/81/38/556548138.db2.gz MGMHBWAUAKEYAO-ATLSCFEFSA-N -1 0 427.522 4.504 40 0 IJABRM COC(=O)c1c(NC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])sc(C)c1-c1cc(C)ccc1C ZINC000015746557 556548167 /nfs/dbraw/zinc/54/81/67/556548167.db2.gz TUIANXONBNCETF-OHQAAIJDSA-N -1 0 441.549 4.812 40 0 IJABRM O=C(NCc1ccccc1)c1ccccc1[N-]S(=O)(=O)Cc1c(Cl)cccc1Cl ZINC000013678925 556555736 /nfs/dbraw/zinc/55/57/36/556555736.db2.gz UETWQTBLMYMIAT-UHFFFAOYSA-N -1 0 449.359 4.865 40 0 IJABRM O=C1OC(/C=C/c2ccccc2)=N/C1=C\c1cc(Br)cc(Br)c1[O-] ZINC000016911518 556648976 /nfs/dbraw/zinc/64/89/76/556648976.db2.gz VKNPFBADBFVTEX-MOKCJYBKSA-N -1 0 449.098 4.927 40 0 IJABRM CCCOc1ccc(C(=O)[O-])cc1-c1cc(-c2ccccc2OCC)n(C[C@@H](O)CC)n1 ZINC000257261221 556712726 /nfs/dbraw/zinc/71/27/26/556712726.db2.gz LGFQFQMFNMGPDZ-SFHVURJKSA-N -1 0 438.524 4.874 40 0 IJABRM Cc1cccc(CCN(CC(=O)[O-])C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccccc2)O3)c1 ZINC000257289583 556716045 /nfs/dbraw/zinc/71/60/45/556716045.db2.gz PZHHRUVJPDJWNO-NDEPHWFRSA-N -1 0 443.543 4.701 40 0 IJABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(Nc3nc(-c4ccccc4)cs3)cc2)n1 ZINC000000853363 556722378 /nfs/dbraw/zinc/72/23/78/556722378.db2.gz CUFGWUVDERSQIP-UHFFFAOYSA-N -1 0 437.550 4.761 40 0 IJABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)N(c1ccccc1)c1ccccc1 ZINC000019418669 556755397 /nfs/dbraw/zinc/75/53/97/556755397.db2.gz AMXKQYBWEGZFDC-UHFFFAOYSA-N -1 0 445.504 4.648 40 0 IJABRM CCc1ccc(N[C@H]2NC(=O)/C(=C\c3cc(Br)cc(Cl)c3[O-])S2)cc1 ZINC000408787294 556856652 /nfs/dbraw/zinc/85/66/52/556856652.db2.gz WRSACXMLGBQXAY-KWJIGKFDSA-N -1 0 439.762 4.970 40 0 IJABRM Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000019938105 556952024 /nfs/dbraw/zinc/95/20/24/556952024.db2.gz JFLDXTCTDLKBCM-UHFFFAOYSA-N -1 0 445.924 4.507 40 0 IJABRM Cc1c(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)c2ccccc2n1Cc1ccccc1Cl ZINC000409141697 556972592 /nfs/dbraw/zinc/97/25/92/556972592.db2.gz WKFQSXPXKNTHBX-VXLYETTFSA-N -1 0 440.908 4.772 40 0 IJABRM O=C1NC(=Cc2cc(Cl)c([O-])c(Br)c2)C(=O)N1c1ccc(Cl)cc1 ZINC000409244289 557033692 /nfs/dbraw/zinc/03/36/92/557033692.db2.gz AROMWSFNIGAAJY-NTUHNPAUSA-N -1 0 428.069 4.559 40 0 IJABRM CCC1=CO[C@@](CC)([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)CC1 ZINC000102728046 557131291 /nfs/dbraw/zinc/13/12/91/557131291.db2.gz SCQXXMAARAHUFR-DUOVIKOCSA-N -1 0 432.520 4.618 40 0 IJABRM CCOc1ccc2c(c1)[C@H]1O[C@@H](COc3ccc(F)cc3)[C@H](C(=O)[O-])C[C@@H]1C(C)(C)O2 ZINC000585264774 557204704 /nfs/dbraw/zinc/20/47/04/557204704.db2.gz MBPINSCBDCWZCM-XMGTWHOFSA-N -1 0 430.472 4.621 40 0 IJABRM COc1ccc(-c2cc(-c3ccc(F)cc3)n(Cc3ccccc3)n2)c(OCC(=O)[O-])c1 ZINC000585264596 557204773 /nfs/dbraw/zinc/20/47/73/557204773.db2.gz JQUZTTREYTYYRL-UHFFFAOYSA-N -1 0 432.451 4.877 40 0 IJABRM CC(C)CN(CCC(=O)[O-])C(=O)c1ccc2c(c1)C[C@](C)(Cc1ccc(Cl)c(F)c1)O2 ZINC000585267498 557207201 /nfs/dbraw/zinc/20/72/01/557207201.db2.gz OMCXXBUUSCHYRK-DEOSSOPVSA-N -1 0 447.934 4.988 40 0 IJABRM Cc1ccc(OCc2nnc([N-]C(=O)c3ncoc3-c3cccc(Cl)c3)s2)cc1 ZINC000013565452 557342354 /nfs/dbraw/zinc/34/23/54/557342354.db2.gz FIEBBFSWKFKHLF-UHFFFAOYSA-N -1 0 426.885 4.986 40 0 IJABRM CCn1c(Cl)nc2cc(C(=O)N(Cc3ccc(C(=O)[O-])o3)C3CCCCC3)ccc21 ZINC000222554241 557350765 /nfs/dbraw/zinc/35/07/65/557350765.db2.gz KTNLWSNYULOFQW-UHFFFAOYSA-N -1 0 429.904 4.976 40 0 IJABRM C[C@H](CCC(=O)[C@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-] ZINC000118931852 557407492 /nfs/dbraw/zinc/40/74/92/557407492.db2.gz YTJNQAHVNWYWIX-YMNMZPJTSA-N -1 0 446.628 4.891 40 0 IJABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCC(Cc3ccccc3)CC2)cc1 ZINC000014154263 557426228 /nfs/dbraw/zinc/42/62/28/557426228.db2.gz XGVTZGZCNABGDC-UHFFFAOYSA-N -1 0 448.588 4.891 40 0 IJABRM O=C([O-])c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)cc1 ZINC000223362773 557462846 /nfs/dbraw/zinc/46/28/46/557462846.db2.gz ALUUEBHYHOUTOU-FGZHOGPDSA-N -1 0 445.500 4.806 40 0 IJABRM CC1(C)CCc2cc(S(=O)(=O)[N-]c3ccccc3C(=O)N3CCCCCC3)ccc2O1 ZINC000223666880 557499430 /nfs/dbraw/zinc/49/94/30/557499430.db2.gz IGCPMKDIOBLNSL-UHFFFAOYSA-N -1 0 442.581 4.607 40 0 IJABRM COc1ccc(Oc2ccc(Cl)cc2[N-]S(=O)(=O)c2cc(OC)ccc2OC)cc1 ZINC000223677823 557501044 /nfs/dbraw/zinc/50/10/44/557501044.db2.gz VWMBJYPDTGHZIV-UHFFFAOYSA-N -1 0 449.912 4.959 40 0 IJABRM COc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(OC2CCCC2)cc1 ZINC000028260615 557700045 /nfs/dbraw/zinc/70/00/45/557700045.db2.gz XZLOJDNNUMLKPT-UHFFFAOYSA-N -1 0 426.332 4.580 40 0 IJABRM COc1ccc(C)cc1S(=O)(=O)[N-]c1ccc(-c2csc(-c3ccncc3)n2)cc1 ZINC000225335717 557712061 /nfs/dbraw/zinc/71/20/61/557712061.db2.gz UOUQSAHVGBUQEM-UHFFFAOYSA-N -1 0 437.546 4.990 40 0 IJABRM Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3cccc(C(=O)[O-])c3)o2)c1 ZINC000059179649 557817749 /nfs/dbraw/zinc/81/77/49/557817749.db2.gz NMPNCCVVPGZOGF-UHFFFAOYSA-N -1 0 441.509 4.509 40 0 IJABRM Cc1cc(Cl)ccc1S(=O)(=O)NC[C@H]1C2CCC(CC2)[C@@H]1/C=C\CCCC(=O)[O-] ZINC000004423257 560198371 /nfs/dbraw/zinc/19/83/71/560198371.db2.gz VVEXPDRCGCQELD-CFDZEDGGSA-N -1 0 440.005 4.790 40 0 in-vitro IJABRM COc1ccccc1-c1cccc(C(=O)N(CC(=O)[O-])Cc2c(F)cccc2Cl)c1 ZINC000257207063 568668235 /nfs/dbraw/zinc/66/82/35/568668235.db2.gz BGEUNNOCKOVNQU-UHFFFAOYSA-N -1 0 427.859 4.882 40 0 IJABRM CC(C)c1ccc(OCCNc2ncc(C(=O)[O-])c(CCCN(C)c3ccccc3)n2)cc1 ZINC000257206382 568668319 /nfs/dbraw/zinc/66/83/19/568668319.db2.gz BDDKXMXFGCRFSP-UHFFFAOYSA-N -1 0 448.567 4.858 40 0 IJABRM Cc1ccc(C(C)(C)C(=O)N2CCC(c3cncc(Nc4nc(C)cc(C)n4)n3)CC2)cc1 ZINC000257225948 568676919 /nfs/dbraw/zinc/67/69/19/568676919.db2.gz FINDGUVBOZNYFG-UHFFFAOYSA-N -1 0 444.583 4.619 40 0 IJABRM COc1ccc(OC)c([C@H]2CCCN2c2ncc(C(=O)[O-])c(CCCc3ccccc3)n2)c1 ZINC000257312523 568716662 /nfs/dbraw/zinc/71/66/62/568716662.db2.gz UOIWNLPDDDRJKD-HSZRJFAPSA-N -1 0 447.535 4.709 40 0 IJABRM COc1ccc(-c2nc(Nc3cccc(Cl)c3Cl)sc2CC(=O)[O-])cc1OC ZINC000408896145 569584402 /nfs/dbraw/zinc/58/44/02/569584402.db2.gz PJBDMSLGKNXWFG-UHFFFAOYSA-N -1 0 439.320 5.505 40 0 IJABRM CCCOC(=O)c1c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])sc(C)c1-c1ccccc1 ZINC000035898021 520222386 /nfs/dbraw/zinc/22/23/86/520222386.db2.gz FOTQBDJFXVYFGN-NEPXVJNWSA-N -1 0 439.533 4.752 40 0 IJABRM CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)[O-])cc1 ZINC000016610357 521766652 /nfs/dbraw/zinc/76/66/52/521766652.db2.gz BHNHUFPORFLFDL-JTQLQIEISA-N -1 0 441.336 4.996 40 0 IJABRM O=C(Nc1ccccc1SCc1cc(=O)n2[n-]c(-c3ccccc3)cc2n1)c1ccco1 ZINC000041085972 527435774 /nfs/dbraw/zinc/43/57/74/527435774.db2.gz DTAZJPPFZHNHIW-UHFFFAOYSA-N -1 0 442.500 4.827 40 0 IJABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2-c2nc3cc(Cl)ccc3c(=O)o2)cc1 ZINC000001726865 555710817 /nfs/dbraw/zinc/71/08/17/555710817.db2.gz PGNBSJQWLPKLDJ-UHFFFAOYSA-N -1 0 426.881 4.618 40 0 IJABRM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)NC2CCCCC2)c1 ZINC000408556682 555894292 /nfs/dbraw/zinc/89/42/92/555894292.db2.gz JBLIEBJZEWBAHT-UHFFFAOYSA-N -1 0 436.961 4.520 40 0 IJABRM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(F)(F)F)cc1)N1CCCCCC1 ZINC000408597249 555964674 /nfs/dbraw/zinc/96/46/74/555964674.db2.gz UNFNGPYWZSECAF-UHFFFAOYSA-N -1 0 441.475 4.914 40 0 IJABRM CCOc1cc(CNc2cccc(C(=O)[O-])c2)ccc1OCC(=O)Nc1cccc(C)c1 ZINC000408614124 555984388 /nfs/dbraw/zinc/98/43/88/555984388.db2.gz YPMIAJSCYFRDLY-UHFFFAOYSA-N -1 0 434.492 4.722 40 0 IJABRM CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2Sc2ccccc2)ccc1C ZINC000408626272 555997254 /nfs/dbraw/zinc/99/72/54/555997254.db2.gz VRAPOQVVGKDSQD-UHFFFAOYSA-N -1 0 426.563 4.697 40 0 IJABRM C[C@@]1(C(=O)[O-])CC[C@H]2[C@@H](CC[C@H]3C[C@H](O)CC[C@@]32C)[C@H]1C[C@H]1Nc2ccccc2C1=O ZINC000004707575 556007292 /nfs/dbraw/zinc/00/72/92/556007292.db2.gz YUEVLHIQVRSRGA-FJCSLCJJSA-N -1 0 425.569 4.748 40 0 IJABRM O=C([O-])c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)c1 ZINC000008854093 556227515 /nfs/dbraw/zinc/22/75/15/556227515.db2.gz GINQQBLQHJBPNW-USXZWKKNSA-N -1 0 447.490 4.808 40 0 IJABRM CC(C)(C)c1ccc(OCC(=O)NC(=S)Nc2cc(Cl)c([O-])c(Cl)c2)cc1 ZINC000032119110 556533040 /nfs/dbraw/zinc/53/30/40/556533040.db2.gz HARLGUNVYJBDDH-UHFFFAOYSA-N -1 0 427.353 4.889 40 0 IJABRM C[C@@H](CCC(=O)NCC(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000043757751 556665003 /nfs/dbraw/zinc/66/50/03/556665003.db2.gz XBSQTYHEGZTYJE-NYRFPOIJSA-N -1 0 433.633 4.623 40 0 IJABRM CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000013882219 556748727 /nfs/dbraw/zinc/74/87/27/556748727.db2.gz ZVGISPQPEQGMCF-ATLSCFEFSA-N -1 0 427.522 4.586 40 0 IJABRM COc1cc(NC(=O)CSc2nc3c(C)ccc(C)c3cc2C)c(C(=O)[O-])cc1OC ZINC000000932969 556759057 /nfs/dbraw/zinc/75/90/57/556759057.db2.gz RKMNDAWJVXOWIR-UHFFFAOYSA-N -1 0 440.521 4.606 40 0 IJABRM Cc1nnc(SC(=Cc2cc(Br)c(Sc3ccccc3)o2)C(=O)[O-])[nH]1 ZINC000409187913 556988362 /nfs/dbraw/zinc/98/83/62/556988362.db2.gz DAUZKZWGZWEYJY-JYRVWZFOSA-N -1 0 438.328 4.838 40 0 IJABRM CCOc1cc(C=C(Sc2nnc(C)[nH]2)C(=O)[O-])ccc1OCc1ccccc1Cl ZINC000409189545 556995797 /nfs/dbraw/zinc/99/57/97/556995797.db2.gz QHQIFNLKZFBLPL-ODLFYWEKSA-N -1 0 445.928 4.962 40 0 IJABRM Cc1cc(C(=O)[O-])ccc1-c1ccc(C=C2SC(=O)N(CC(=O)c3ccccc3)C2=O)o1 ZINC000409222069 557017170 /nfs/dbraw/zinc/01/71/70/557017170.db2.gz AESAMXARZXIZQY-MTJSOVHGSA-N -1 0 447.468 4.872 40 0 IJABRM CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)[O-])cc3)c(Cl)c2)C1=O ZINC000409232441 557024494 /nfs/dbraw/zinc/02/44/94/557024494.db2.gz HTUMDRNARSKERU-LICLKQGHSA-N -1 0 449.290 4.573 40 0 IJABRM C[C@@H](Nc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1C(=O)[O-])c1ccccc1 ZINC000217586413 557171736 /nfs/dbraw/zinc/17/17/36/557171736.db2.gz WXNQEJSTFTZPTE-QGZVFWFLSA-N -1 0 428.554 4.727 40 0 IJABRM C[C@@]1(O)CC(=O)C(=C([O-])c2ccccc2)[C@H](c2cccc(F)c2)[C@@H]1C(=O)c1ccccc1 ZINC000100637382 557266995 /nfs/dbraw/zinc/26/69/95/557266995.db2.gz ATKPPXARVSMIPU-ZOJNDGCKSA-N -1 0 430.475 4.631 40 0 IJABRM COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000008455767 557277197 /nfs/dbraw/zinc/27/71/97/557277197.db2.gz ICYDCUUFBAPBHR-BODMPHMZSA-N -1 0 427.522 4.504 40 0 IJABRM O=C1S/C(=C\c2cc(Cl)c([O-])c(Cl)c2)C(=O)N1CCOc1ccc(F)cc1 ZINC000409051380 557283204 /nfs/dbraw/zinc/28/32/04/557283204.db2.gz CWINQJMYXIVWLW-DHDCSXOGSA-N -1 0 428.268 4.953 40 0 IJABRM O=C([O-])c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)cc1 ZINC000223110258 557432993 /nfs/dbraw/zinc/43/29/93/557432993.db2.gz ZKIVCJFHSXYQLD-PKTZIBPZSA-N -1 0 446.576 4.876 40 0 IJABRM COc1cc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)NC2CCCCC2)cc1C(C)C ZINC000223199907 557445179 /nfs/dbraw/zinc/44/51/79/557445179.db2.gz HDKZAKAXGGOGMV-UHFFFAOYSA-N -1 0 444.597 4.990 40 0 IJABRM CC[C@@H](NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 ZINC000223245304 557450744 /nfs/dbraw/zinc/45/07/44/557450744.db2.gz CNPZGOPHHIKMRP-OAQYLSRUSA-N -1 0 438.549 4.686 40 0 IJABRM O=C([O-])c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)o1 ZINC000223362310 557462757 /nfs/dbraw/zinc/46/27/57/557462757.db2.gz YSGPNOMERYEOKZ-FGZHOGPDSA-N -1 0 445.500 4.806 40 0 IJABRM COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(OCCc3ccccc3)c2)c1 ZINC000223843937 557519820 /nfs/dbraw/zinc/51/98/20/557519820.db2.gz BXVSEUZJNQRQNS-UHFFFAOYSA-N -1 0 445.924 4.549 40 0 IJABRM C[C@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1)c1ccccc1 ZINC000223954729 557533992 /nfs/dbraw/zinc/53/39/92/557533992.db2.gz QOQNBIMIOFGHHV-MRXNPFEDSA-N -1 0 428.941 4.674 40 0 IJABRM COC(=O)c1c2c(sc1[N-]S(=O)(=O)c1cc(C(C)C)c(OC)cc1C)CCCC2 ZINC000225028093 557679767 /nfs/dbraw/zinc/67/97/67/557679767.db2.gz AWXITCBMSSMPOK-UHFFFAOYSA-N -1 0 437.583 4.655 40 0 IJABRM O=C([O-])c1ccccc1NC(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1 ZINC000059482294 557824888 /nfs/dbraw/zinc/82/48/88/557824888.db2.gz LCMZOLRJROWOIP-UHFFFAOYSA-N -1 0 439.265 4.652 40 0 IJABRM COc1ccc(S(=O)(=O)[N-]c2nnc(SCc3ccccc3)s2)cc1C(C)C ZINC000223084670 568626672 /nfs/dbraw/zinc/62/66/72/568626672.db2.gz OWXBWDIWCIVUNP-UHFFFAOYSA-N -1 0 435.596 4.763 40 0 IJABRM Cc1ccc(F)c(NC(=O)CN2CCC[C@H]2Cc2c3ccccc3sc2C(=O)[O-])c1 ZINC000257325958 568722696 /nfs/dbraw/zinc/72/26/96/568722696.db2.gz WVEZBQWZTSQIDB-HNNXBMFYSA-N -1 0 426.513 4.693 40 0 IJABRM CC(C)(C)c1ccc(S(=O)(=O)[N-]C(=O)c2cccc(OCc3cccc(F)c3)c2)cc1 ZINC000257327530 568723276 /nfs/dbraw/zinc/72/32/76/568723276.db2.gz XBSMLXWBXAJBMU-UHFFFAOYSA-N -1 0 441.524 4.821 40 0 IJABRM [O-]c1c(Cl)cc(Nc2cc(-c3ccccn3)nc(NC3CCCCC3)n2)cc1Cl ZINC000329068009 568810987 /nfs/dbraw/zinc/81/09/87/568810987.db2.gz YMHFEDBMWCPXAD-UHFFFAOYSA-N -1 0 430.339 4.883 40 0 IJABRM O=C(Cc1csc(-c2ccc(Cl)cc2Cl)n1)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000101656047 568847732 /nfs/dbraw/zinc/84/77/32/568847732.db2.gz PPUKNWSWUCOGCL-TXEJJXNPSA-N -1 0 427.353 4.667 40 0 IJABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)Nc2ccccc2Cl)cc1 ZINC000026780004 568895724 /nfs/dbraw/zinc/89/57/24/568895724.db2.gz ZSMZPJYKYFZDTG-UHFFFAOYSA-N -1 0 431.901 4.793 40 0 IJABRM O=C(Nc1ccccc1Br)c1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000033768859 569246611 /nfs/dbraw/zinc/24/66/11/569246611.db2.gz XIKXXSFUYTYJEO-UHFFFAOYSA-N -1 0 431.311 4.502 40 0 IJABRM CC[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])c2C(=O)N2CCCCC2)C1 ZINC000019645175 569325171 /nfs/dbraw/zinc/32/51/71/569325171.db2.gz JMGXPSICSAALHX-BBWFWOEESA-N -1 0 446.613 4.719 40 0 IJABRM COc1ccc(OC)c(-c2nc(Nc3cccc(C(F)(F)F)c3)sc2CC(=O)[O-])c1 ZINC000408890523 569584601 /nfs/dbraw/zinc/58/46/01/569584601.db2.gz VBFTXXDKBTWGFB-UHFFFAOYSA-N -1 0 438.427 5.217 40 0 IJABRM COc1ccc(OC)c(N(CC(=O)Nc2ccc(C)cc2C)c2n[n-]c(=S)s2)c1 ZINC000016769559 518157845 /nfs/dbraw/zinc/15/78/45/518157845.db2.gz LBVAZQNKSLYMBP-UHFFFAOYSA-N -1 0 430.555 4.612 40 0 IJABRM CCCOC(=O)c1c(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])sc(C)c1-c1ccccc1 ZINC000035898020 520221579 /nfs/dbraw/zinc/22/15/79/520221579.db2.gz FOTQBDJFXVYFGN-JFRXWTBNSA-N -1 0 439.533 4.752 40 0 IJABRM CCOC(=O)c1c(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)[O-])sc(C)c1-c1ccccc1 ZINC000035897943 521410273 /nfs/dbraw/zinc/41/02/73/521410273.db2.gz UJVSYIOZERQANX-JFRXWTBNSA-N -1 0 439.533 4.752 40 0 IJABRM O=C([O-])C[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000035529450 527625915 /nfs/dbraw/zinc/62/59/15/527625915.db2.gz NTQQMWZNOTYXHU-DNQXCXABSA-N -1 0 437.536 4.700 40 0 IJABRM O=C([O-])[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002560724 555787581 /nfs/dbraw/zinc/78/75/81/555787581.db2.gz XGFMHBUVVWZBFT-UQBPGWFLSA-N -1 0 443.499 4.680 40 0 IJABRM Cc1ccc(-c2ccc(CCC(=O)[O-])n2NC(=O)c2cccc(Br)c2)cc1 ZINC000408562146 555905407 /nfs/dbraw/zinc/90/54/07/555905407.db2.gz NGTYMAPIKUSWHX-UHFFFAOYSA-N -1 0 427.298 4.627 40 0 IJABRM O=C([O-])c1cccc(NC(=O)c2cccc(NC(=O)c3ccc(Br)cc3)c2)c1 ZINC000408673179 556062644 /nfs/dbraw/zinc/06/26/44/556062644.db2.gz QBDBLOWULBSFNH-UHFFFAOYSA-N -1 0 439.265 4.652 40 0 IJABRM O=C([O-])c1ccc(NC(=O)c2cccc(NC(=O)c3ccc(Br)cc3)c2)cc1 ZINC000408674021 556064244 /nfs/dbraw/zinc/06/42/44/556064244.db2.gz XFDYPSZPZFXKIP-UHFFFAOYSA-N -1 0 439.265 4.652 40 0 IJABRM Cc1cccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c2)c1 ZINC000010112397 556325824 /nfs/dbraw/zinc/32/58/24/556325824.db2.gz RSWDLWZQHPNLSR-UHFFFAOYSA-N -1 0 442.968 4.996 40 0 IJABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1 ZINC000010333522 556332539 /nfs/dbraw/zinc/33/25/39/556332539.db2.gz HDHZSJDJDWWIGL-UHFFFAOYSA-N -1 0 444.940 4.639 40 0 IJABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)[C@@H](C)Sc2ccccc2)cc1 ZINC000015437423 556527590 /nfs/dbraw/zinc/52/75/90/556527590.db2.gz CMUGJTVNIRNRLU-MRXNPFEDSA-N -1 0 442.562 4.615 40 0 IJABRM O=C(COc1ccc(Cl)cc1)Nc1cc(Br)c([O-])c(Br)c1 ZINC000032116442 556532133 /nfs/dbraw/zinc/53/21/33/556532133.db2.gz QEBLVTFUMMQEEU-UHFFFAOYSA-N -1 0 435.499 4.588 40 0 IJABRM CCOc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)c1 ZINC000013612427 556535083 /nfs/dbraw/zinc/53/50/83/556535083.db2.gz HWKUMTXPLYODBD-UHFFFAOYSA-N -1 0 430.913 4.792 40 0 IJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCc4ccccc43)ccc2Cl)cc1C ZINC000013649762 556545329 /nfs/dbraw/zinc/54/53/29/556545329.db2.gz FCADHKMQVBDKRF-UHFFFAOYSA-N -1 0 440.952 4.961 40 0 IJABRM CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(Cl)c2Cl)cc1Cl ZINC000044885617 556675332 /nfs/dbraw/zinc/67/53/32/556675332.db2.gz WDFWZTFUAHHTPU-UHFFFAOYSA-N -1 0 438.716 4.633 40 0 IJABRM CCCn1cc(CCC(=O)N(CC(=O)[O-])Cc2cccc(OC(C)C)c2)c2ccccc21 ZINC000257216026 556703144 /nfs/dbraw/zinc/70/31/44/556703144.db2.gz CSUMSIUGZRQWQV-UHFFFAOYSA-N -1 0 436.552 4.885 40 0 IJABRM COc1cccc(C(=O)[O-])c1OCC(=O)N(Cc1ccccc1)Cc1ccccc1Cl ZINC000257337584 556706827 /nfs/dbraw/zinc/70/68/27/556706827.db2.gz YTKIHZGXEGTJHU-UHFFFAOYSA-N -1 0 439.895 4.655 40 0 IJABRM CCCCOc1ccc(C(=O)[O-])cc1-c1cc(-c2ccccc2OC)n(C[C@@H](O)CC)n1 ZINC000257228465 556709043 /nfs/dbraw/zinc/70/90/43/556709043.db2.gz FTYYMZZOUNFXAU-SFHVURJKSA-N -1 0 438.524 4.874 40 0 IJABRM CCc1ccc(-c2ccc(CCC(=O)[O-])n2NC(=O)c2ccccc2Br)cc1 ZINC000408968989 556903916 /nfs/dbraw/zinc/90/39/16/556903916.db2.gz FILXHVRSIZLCBG-UHFFFAOYSA-N -1 0 441.325 4.881 40 0 IJABRM CC[C@H](C)N1C(=O)S/C(=C/c2cccc(OC)c2OCc2cccc(C(=O)[O-])c2)C1=O ZINC000409019913 556924020 /nfs/dbraw/zinc/92/40/20/556924020.db2.gz KUVHGXYOMHBVDW-BXUJETTOSA-N -1 0 441.505 4.807 40 0 IJABRM Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c(Cl)c3)C2=O)cc1Cl ZINC000409178993 556987328 /nfs/dbraw/zinc/98/73/28/556987328.db2.gz MILBNCTWAJKKCF-FRKPEAEDSA-N -1 0 437.304 4.682 40 0 IJABRM CCOc1cc(-c2nc3ccccc3c(=O)[nH]2)c(Br)c(Br)c1[O-] ZINC000409264476 557038451 /nfs/dbraw/zinc/03/84/51/557038451.db2.gz FZAMBPJNTOCYQW-UHFFFAOYSA-N -1 0 440.091 4.632 40 0 IJABRM COc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)c1 ZINC000409381836 557091084 /nfs/dbraw/zinc/09/10/84/557091084.db2.gz OCABGJOOWFZCTF-UHFFFAOYSA-N -1 0 430.913 4.710 40 0 IJABRM CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)[O-])cc1 ZINC000016323109 557154806 /nfs/dbraw/zinc/15/48/06/557154806.db2.gz CSEDOCQNDPMCCQ-UHFFFAOYSA-N -1 0 435.343 4.572 40 0 IJABRM C[C@@H](NS(=O)(=O)c1ccc(NCCC2=CCCCC2)c(C(=O)[O-])c1)c1ccccc1 ZINC000217609239 557172208 /nfs/dbraw/zinc/17/22/08/557172208.db2.gz HKGCANPMNUMKRN-QGZVFWFLSA-N -1 0 428.554 4.727 40 0 IJABRM COc1ccc(C(=O)[O-])cc1NC(=S)NC(=O)c1ccc(-c2ccc(C)c(Cl)c2)o1 ZINC000009064580 557180448 /nfs/dbraw/zinc/18/04/48/557180448.db2.gz BNVIUMRJKPLKBM-UHFFFAOYSA-N -1 0 444.896 4.742 40 0 IJABRM CC(C)CN(CCC(=O)[O-])C(=O)c1ccc2c(c1)C[C@@](C)(Cc1cccc(Cl)c1)O2 ZINC000585267145 557206246 /nfs/dbraw/zinc/20/62/46/557206246.db2.gz KDVAAZXQOVDYAF-XMMPIXPASA-N -1 0 429.944 4.849 40 0 IJABRM C[C@]1(O)CC(=O)C(=C([O-])c2ccccc2)[C@H](c2ccc(F)cc2)[C@@H]1C(=O)c1ccccc1 ZINC000100638842 557267257 /nfs/dbraw/zinc/26/72/57/557267257.db2.gz JTNXADANTWLGDK-VNAWGFGGSA-N -1 0 430.475 4.631 40 0 IJABRM Cc1ccc(-n2c(SCC(=O)Nc3cccc(C(=O)[O-])c3)nnc2-c2ccccc2)cc1 ZINC000013344687 557306702 /nfs/dbraw/zinc/30/67/02/557306702.db2.gz RGNBYAIJNDLFIN-UHFFFAOYSA-N -1 0 444.516 4.672 40 0 IJABRM Cn1c2ccccc2c([O-])c(C2=Nc3ccccc3N[C@H](c3ccc4c(c3)OCO4)C2)c1=O ZINC000104827592 557328849 /nfs/dbraw/zinc/32/88/49/557328849.db2.gz QHWIBGUVIPHIIT-IBGZPJMESA-N -1 0 439.471 4.651 40 0 IJABRM Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)c1 ZINC000014399195 557435411 /nfs/dbraw/zinc/43/54/11/557435411.db2.gz AVTSCRIGBUOGKI-MRXNPFEDSA-N -1 0 444.940 4.855 40 0 IJABRM CCCCc1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)cc1 ZINC000014399164 557436429 /nfs/dbraw/zinc/43/64/29/557436429.db2.gz SAHOLQRWVIBKSM-UHFFFAOYSA-N -1 0 444.597 4.711 40 0 IJABRM O=C([O-])c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)o1 ZINC000223362432 557462838 /nfs/dbraw/zinc/46/28/38/557462838.db2.gz YSGPNOMERYEOKZ-FCHUYYIVSA-N -1 0 445.500 4.806 40 0 IJABRM O=C([O-])c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)o1 ZINC000223362372 557462843 /nfs/dbraw/zinc/46/28/43/557462843.db2.gz YSGPNOMERYEOKZ-YADHBBJMSA-N -1 0 445.500 4.806 40 0 IJABRM C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC=O)CC[C@]4(C)[C@H]3C[C@@H](OC=O)[C@]12C ZINC000118927597 557494936 /nfs/dbraw/zinc/49/49/36/557494936.db2.gz JFAHDZYELPHHBK-KHSHWGDUSA-N -1 0 448.600 4.839 40 0 IJABRM COc1ccccc1Oc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000223645752 557496142 /nfs/dbraw/zinc/49/61/42/557496142.db2.gz FIWQRBVDLJRZSD-UHFFFAOYSA-N -1 0 447.896 4.713 40 0 IJABRM COC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000004199839 557532340 /nfs/dbraw/zinc/53/23/40/557532340.db2.gz AQPFGMRILAIOMH-FZCLSBEQSA-N -1 0 427.522 4.504 40 0 IJABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NCCc2ccc(F)cc2)ccc1Cl ZINC000223956617 557534408 /nfs/dbraw/zinc/53/44/08/557534408.db2.gz UHVBHXNJVQVDAH-UHFFFAOYSA-N -1 0 446.931 4.561 40 0 IJABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1 ZINC000224529229 557617128 /nfs/dbraw/zinc/61/71/28/557617128.db2.gz OTCKKPLPDSNDDA-XNTDXEJSSA-N -1 0 442.924 4.801 40 0 IJABRM O=C([O-])CN(c1ccccc1-c1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000224942629 557669665 /nfs/dbraw/zinc/66/96/65/557669665.db2.gz XFTUEYJUWZAWFW-UHFFFAOYSA-N -1 0 436.316 4.940 40 0 IJABRM O=C([O-])c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C3CCCC3)o2)c1 ZINC000225027217 557679373 /nfs/dbraw/zinc/67/93/73/557679373.db2.gz KHHPUPUODZVNMV-YADHBBJMSA-N -1 0 433.533 4.955 40 0 IJABRM COc1ccc(S(=O)(=O)[N-]c2nnc(-c3ccc(C)cc3)s2)c(Cl)c1Cl ZINC000225235193 557703255 /nfs/dbraw/zinc/70/32/55/557703255.db2.gz GSKZZIOVNBARFN-UHFFFAOYSA-N -1 0 430.338 4.630 40 0 IJABRM CC[C@H](NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1)c1ccc(OC)c(C)c1 ZINC000225268543 557707186 /nfs/dbraw/zinc/70/71/86/557707186.db2.gz BXZHPACOKMDUSU-IBGZPJMESA-N -1 0 444.578 4.747 40 0 IJABRM COc1ccc(CN(CC(=O)[O-])C(=O)c2[nH]c3ccc(C)cc3c2-c2ccccc2)cc1 ZINC000257201639 568665793 /nfs/dbraw/zinc/66/57/93/568665793.db2.gz AIKJRFNCIHWRHO-UHFFFAOYSA-N -1 0 428.488 4.879 40 0 IJABRM COc1cccc(CN(C(=O)COc2c(OC)cccc2C(=O)[O-])[C@@H](C)c2ccccc2)c1 ZINC000257293446 568708100 /nfs/dbraw/zinc/70/81/00/568708100.db2.gz QPLNHKQMAODBKC-SFHVURJKSA-N -1 0 449.503 4.571 40 0 IJABRM CN(CCCc1nc(N2CCC[C@@H]2c2cccc(F)c2)ncc1C(=O)[O-])c1ccccc1 ZINC000257306086 568714122 /nfs/dbraw/zinc/71/41/22/568714122.db2.gz SSVKZTDODCLQOQ-HSZRJFAPSA-N -1 0 434.515 4.724 40 0 IJABRM CC(C)[C@H]1O[C@H]2c3cc(CCNC(=O)OC(C)(C)C)ccc3OC(C)(C)[C@@H]2C[C@H]1C(=O)[O-] ZINC000257315789 568717926 /nfs/dbraw/zinc/71/79/26/568717926.db2.gz VCTJDGRRZHAICH-UKAVVXHISA-N -1 0 447.572 4.728 40 0 IJABRM Cc1ccc(F)c(NC(=O)CN2CCC[C@@H]2Cc2c3ccccc3sc2C(=O)[O-])c1 ZINC000257325959 568722666 /nfs/dbraw/zinc/72/26/66/568722666.db2.gz WVEZBQWZTSQIDB-OAHLLOKOSA-N -1 0 426.513 4.693 40 0 IJABRM CCOc1c(Br)cc(Br)cc1CNc1cccc(C(=O)[O-])c1 ZINC000315453703 568938053 /nfs/dbraw/zinc/93/80/53/568938053.db2.gz NAQZRQUAXPLJEO-UHFFFAOYSA-N -1 0 429.108 4.921 40 0 IJABRM COc1cc(/C=C/C(=O)NCCCC(=O)[O-])ccc1OCc1ccc(C(C)(C)C)cc1 ZINC000062715796 569288635 /nfs/dbraw/zinc/28/86/35/569288635.db2.gz AFBXNQFLROWCFX-GXDHUFHOSA-N -1 0 425.525 4.566 40 0 IJABRM CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000019646685 569325136 /nfs/dbraw/zinc/32/51/36/569325136.db2.gz LTKKNGLKBYXBCX-OQUILHJVSA-N -1 0 447.940 4.931 40 0 IJABRM COc1ccc(-c2nc(Nc3cccc(C(F)(F)F)c3)sc2CC(=O)[O-])c(OC)c1 ZINC000408889426 569584397 /nfs/dbraw/zinc/58/43/97/569584397.db2.gz GREWSMDRJYLYDM-UHFFFAOYSA-N -1 0 438.427 5.217 40 0 IJABRM CC1=C[C@@H](CNC(=O)CC(C)(C)CC(=O)[O-])[C@H](C(C)C)C[C@H]1Cc1nc2ccccc2[nH]1 ZINC000072320912 291388655 /nfs/dbraw/zinc/38/86/55/291388655.db2.gz JGPMXCNSTBELOL-UFYCRDLUSA-N -1 0 439.600 4.967 40 0 biogenic,in-vitro IJABRM COC(=O)c1c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])sc(C)c1-c1ccc(C)c(C)c1 ZINC000035897952 521766934 /nfs/dbraw/zinc/76/69/34/521766934.db2.gz MVFHNQUZSRRWHB-NEPXVJNWSA-N -1 0 439.533 4.588 40 0 IJABRM CCc1c(C)sc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)[O-])c1C(=O)Nc1ccccc1 ZINC000035897907 523717632 /nfs/dbraw/zinc/71/76/32/523717632.db2.gz QJCIPEZBXBFKNI-PDWMJMLSSA-N -1 0 438.549 4.723 40 0 IJABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccc(F)cc3)ccc2Cl)c1C ZINC000020458010 524690007 /nfs/dbraw/zinc/69/00/07/524690007.db2.gz ADUZHLYXHMIHLT-UHFFFAOYSA-N -1 0 446.931 4.827 40 0 IJABRM O=C([O-])c1ccc2c(c1)C(=O)N(c1cccc(-c3nc4cc5ccccc5cc4[nH]3)c1)C2=O ZINC000020534255 526384798 /nfs/dbraw/zinc/38/47/98/526384798.db2.gz YYIHHPUZDZHDHH-UHFFFAOYSA-N -1 0 433.423 4.882 40 0 IJABRM O=C([O-])c1cccc2cccc(C(=O)Nc3nnc(-c4ccc(Br)cc4)o3)c21 ZINC000020496049 526395608 /nfs/dbraw/zinc/39/56/08/526395608.db2.gz PMXCFGIFDKSTAM-UHFFFAOYSA-N -1 0 438.237 4.603 40 0 IJABRM O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C(F)(F)F)C(F)(F)F ZINC000016159309 527651932 /nfs/dbraw/zinc/65/19/32/527651932.db2.gz FXSAOUGHTCAKTA-HNNXBMFYSA-N -1 0 447.331 4.719 40 0 IJABRM C[C@H](CCc1ccccc1)NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000408604714 555974971 /nfs/dbraw/zinc/97/49/71/555974971.db2.gz HWYXHWFBDZXPDZ-QGZVFWFLSA-N -1 0 442.968 4.892 40 0 IJABRM Cc1nnc(S/C(=C\c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)[O-])o1 ZINC000408632107 556003510 /nfs/dbraw/zinc/00/35/10/556003510.db2.gz YQDPDWNEEQOJNW-YVLHZVERSA-N -1 0 447.310 4.937 40 0 IJABRM O=C([O-])c1cccc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c32)CCCC4)c1 ZINC000001332803 556775070 /nfs/dbraw/zinc/77/50/70/556775070.db2.gz DGPYUFPAMRRQHX-UHFFFAOYSA-N -1 0 439.562 4.877 40 0 IJABRM CCOC(=O)c1c([N-]S(=O)(=O)c2cc(Cl)c(C)cc2OC)sc2c1CCCC2 ZINC000072414576 556972461 /nfs/dbraw/zinc/97/24/61/556972461.db2.gz GEDGQZQSEFYUSE-UHFFFAOYSA-N -1 0 443.974 4.575 40 0 IJABRM O=C([O-])COc1ccccc1CN1CCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 ZINC000585183354 557138847 /nfs/dbraw/zinc/13/88/47/557138847.db2.gz INDLZWDTMSFLIC-HXUWFJFHSA-N -1 0 426.900 4.719 40 0 IJABRM C[C@@H](Nc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCC1=CCCCC1)c1ccccc1 ZINC000217454646 557169263 /nfs/dbraw/zinc/16/92/63/557169263.db2.gz IJYJSJIZOSVAJF-QGZVFWFLSA-N -1 0 428.554 4.727 40 0 IJABRM C[C@H](NS(=O)(=O)c1ccc(NCCC2=CCCCC2)c(C(=O)[O-])c1)c1ccccc1 ZINC000217609322 557172240 /nfs/dbraw/zinc/17/22/40/557172240.db2.gz HKGCANPMNUMKRN-KRWDZBQOSA-N -1 0 428.554 4.727 40 0 IJABRM CSc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2F)c(F)c1 ZINC000008810750 557173053 /nfs/dbraw/zinc/17/30/53/557173053.db2.gz BQMNLBRPOMAILI-UHFFFAOYSA-N -1 0 434.489 4.740 40 0 IJABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)N3CCc4ccccc43)ccc2Cl)c1 ZINC000010112428 557204788 /nfs/dbraw/zinc/20/47/88/557204788.db2.gz QFCPPFBKXRAZTM-UHFFFAOYSA-N -1 0 440.952 4.961 40 0 IJABRM O=C([O-])c1cnc(N2CCc3ccccc3C2)nc1COc1cccc(Cl)c1Cl ZINC000585265363 557205650 /nfs/dbraw/zinc/20/56/50/557205650.db2.gz KOGHGCPKZUDAFY-UHFFFAOYSA-N -1 0 430.291 4.623 40 0 IJABRM C[C@H]1CN2C(=N[C@H](c3ccccn3)[C@@H]2c2ccccc2OCc2ccc(C(=O)[O-])cc2)S1 ZINC000222635044 557366482 /nfs/dbraw/zinc/36/64/82/557366482.db2.gz ORCLPLOAOKBYGB-FNVCAUGXSA-N -1 0 445.544 4.948 40 0 IJABRM O=C(CN1C(=O)S/C(=C\c2cc(Cl)c([O-])c(Cl)c2)C1=O)Nc1ccc(F)cc1 ZINC000408878479 557444194 /nfs/dbraw/zinc/44/41/94/557444194.db2.gz BDUPMPFEGSNQBL-AUWJEWJLSA-N -1 0 441.267 4.513 40 0 IJABRM COc1ccc2cc(S(=O)(=O)[N-]c3ccccc3C(=O)NC3CCCCC3)ccc2c1 ZINC000223301668 557456991 /nfs/dbraw/zinc/45/69/91/557456991.db2.gz MJOKRKCMVDFAFX-UHFFFAOYSA-N -1 0 438.549 4.712 40 0 IJABRM O=C([O-])c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)c1 ZINC000223362700 557462732 /nfs/dbraw/zinc/46/27/32/557462732.db2.gz FDSUBXMGHZXLFT-VXKWHMMOSA-N -1 0 445.500 4.806 40 0 IJABRM CC(C)c1ccc(-c2noc(C[N-]S(=O)(=O)c3cc(Cl)ccc3Cl)n2)cc1 ZINC000223586745 557489158 /nfs/dbraw/zinc/48/91/58/557489158.db2.gz NZUJONAULSAPML-UHFFFAOYSA-N -1 0 426.325 4.645 40 0 IJABRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1ccc(C(C)C)cc1 ZINC000019630503 557506551 /nfs/dbraw/zinc/50/65/51/557506551.db2.gz PNNGGVZPCAUJDN-UHFFFAOYSA-N -1 0 439.610 4.515 40 0 IJABRM O=S(=O)(Cc1ccc(Br)cc1)[N-]c1nnc(-c2ccc(Cl)cc2)s1 ZINC000224391270 557600634 /nfs/dbraw/zinc/60/06/34/557600634.db2.gz COKORAKYAAZAPM-UHFFFAOYSA-N -1 0 444.763 4.563 40 0 IJABRM O=C(NCCSC1CCCC1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000225751637 557773047 /nfs/dbraw/zinc/77/30/47/557773047.db2.gz HZKNTCVAARLFBA-UHFFFAOYSA-N -1 0 439.002 4.546 40 0 IJABRM C[C@@H]1CN2C(=N[C@@H](c3ccccn3)[C@H]2c2ccccc2OCc2ccc(C(=O)[O-])cc2)S1 ZINC000260775006 557855326 /nfs/dbraw/zinc/85/53/26/557855326.db2.gz ORCLPLOAOKBYGB-UZFJHSOTSA-N -1 0 445.544 4.948 40 0 IJABRM Cc1cc(OCc2nc(NCCOc3ccc(F)cc3)ncc2C(=O)[O-])cc(C)c1Cl ZINC000257234215 568681088 /nfs/dbraw/zinc/68/10/88/568681088.db2.gz GSPNUMMJNRCULK-UHFFFAOYSA-N -1 0 445.878 4.654 40 0 IJABRM COc1ccccc1-c1cccc(C(=O)N(CC(=O)[O-])Cc2ccc(F)cc2Cl)c1 ZINC000257276159 568700574 /nfs/dbraw/zinc/70/05/74/568700574.db2.gz NSORYGRIYQLCCD-UHFFFAOYSA-N -1 0 427.859 4.882 40 0 IJABRM CCc1ccc(CN(Cc2ccccc2)C(=O)COc2cc(OC)ccc2C(=O)[O-])cc1 ZINC000257316867 568718620 /nfs/dbraw/zinc/71/86/20/568718620.db2.gz VHISWHMIUDFLJI-UHFFFAOYSA-N -1 0 433.504 4.564 40 0 IJABRM COc1ccc(C(=O)[O-])c(OCC(=O)N(Cc2ccccc2C)[C@H](C)c2ccccc2)c1 ZINC000257333887 568726097 /nfs/dbraw/zinc/72/60/97/568726097.db2.gz YDNJFMSPCKWULV-LJQANCHMSA-N -1 0 433.504 4.871 40 0 IJABRM Cc1cc(C(=O)[O-])ccc1NC(=S)NC(=O)c1cccc2c(Br)cccc12 ZINC000085342954 569170121 /nfs/dbraw/zinc/17/01/21/569170121.db2.gz HCRGKSXPKMXFBT-UHFFFAOYSA-N -1 0 443.322 4.736 40 0 IJABRM CCOc1c(Br)cc(CNc2cccc(C(=O)[O-])c2)cc1Br ZINC000386124484 569212240 /nfs/dbraw/zinc/21/22/40/569212240.db2.gz SECGKCKRGWTADU-UHFFFAOYSA-N -1 0 429.108 4.921 40 0 IJABRM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(C3CCCC3)C2=O)c(C)n1-c1cc(Cl)cc(Cl)c1 ZINC000015230372 569225421 /nfs/dbraw/zinc/22/54/21/569225421.db2.gz RMOVFYFDKAOTRU-UWVJOHFNSA-N -1 0 446.334 4.805 40 0 IJABRM O=C([O-])COc1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000214439240 569256133 /nfs/dbraw/zinc/25/61/33/569256133.db2.gz CGVGEDUYKWGWOT-FRKPEAEDSA-N -1 0 438.288 4.693 40 0 IJABRM COc1cc(/C=C/C(=O)NCCCC(=O)[O-])ccc1OCc1c(Cl)cccc1Cl ZINC000062714831 569288604 /nfs/dbraw/zinc/28/86/04/569288604.db2.gz PEOTXHGRCIHILC-CSKARUKUSA-N -1 0 438.307 4.575 40 0 IJABRM COC(=O)c1c(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])sc(C)c1-c1ccc(C)c(C)c1 ZINC000035897950 521767679 /nfs/dbraw/zinc/76/76/79/521767679.db2.gz MVFHNQUZSRRWHB-JFRXWTBNSA-N -1 0 439.533 4.588 40 0 IJABRM O=C([O-])[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000004241927 555978830 /nfs/dbraw/zinc/97/88/30/555978830.db2.gz YAHKXQSXDLBLDX-JOCHJYFZSA-N -1 0 441.405 4.638 40 0 IJABRM O=C(COc1ccc(Cl)cc1Cl)NC(=S)Nc1cc(Cl)c([O-])c(Cl)c1 ZINC000032119174 556533412 /nfs/dbraw/zinc/53/34/12/556533412.db2.gz UOCWFCUOGPVNBH-UHFFFAOYSA-N -1 0 440.135 4.898 40 0 IJABRM O=C(Nc1ccccc1Br)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000013679259 556555729 /nfs/dbraw/zinc/55/57/29/556555729.db2.gz WLFVUKFNRUKSCH-UHFFFAOYSA-N -1 0 437.340 4.564 40 0 IJABRM C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000038753597 556616422 /nfs/dbraw/zinc/61/64/22/556616422.db2.gz FGORFOHFXAPUMR-CQSZACIVSA-N -1 0 447.969 4.655 40 0 IJABRM CCOc1cc(C(=O)[O-])cc(Br)c1OCc1cccc(Br)c1 ZINC000226326464 556684230 /nfs/dbraw/zinc/68/42/30/556684230.db2.gz WOYWTCZNIQABQJ-UHFFFAOYSA-N -1 0 430.092 4.888 40 0 IJABRM O=C([O-])c1ccc(NC(=O)CSc2nc(-c3ccccc3)nc3ccc(F)cc32)cc1 ZINC000000922173 556750720 /nfs/dbraw/zinc/75/07/20/556750720.db2.gz UYGIOKUGQWIFJU-UHFFFAOYSA-N -1 0 433.464 4.865 40 0 IJABRM O=C1N/C(=C\c2cc(Cl)cc(Br)c2[O-])C(=O)N1Cc1ccc(Cl)cc1 ZINC000408931608 556892854 /nfs/dbraw/zinc/89/28/54/556892854.db2.gz NWGFBFONJKOEHO-NSIKDUERSA-N -1 0 442.096 4.554 40 0 IJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccc(F)cc3)ccc2Cl)cc1C ZINC000019934565 556950411 /nfs/dbraw/zinc/95/04/11/556950411.db2.gz IZICMWZJAGMEOA-UHFFFAOYSA-N -1 0 446.931 4.827 40 0 IJABRM O=C(CCSc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000020050520 556974891 /nfs/dbraw/zinc/97/48/91/556974891.db2.gz UMAHBQKOKQWKCB-UHFFFAOYSA-N -1 0 447.969 4.657 40 0 IJABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NCc2ccc(F)cc2)ccc1Cl ZINC000020106686 556983059 /nfs/dbraw/zinc/98/30/59/556983059.db2.gz DUHIOPWRUFPGKG-UHFFFAOYSA-N -1 0 432.904 4.518 40 0 IJABRM C/C(=C\C(=O)Nc1ccc(S[C@@H](C)C(=O)Nc2cccc3ccccc32)cc1)C(=O)[O-] ZINC000211514643 557120431 /nfs/dbraw/zinc/12/04/31/557120431.db2.gz IKPBDTCDYUYIPO-IYOXOMEYSA-N -1 0 434.517 4.929 40 0 IJABRM COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)cc1 ZINC000216317304 557143062 /nfs/dbraw/zinc/14/30/62/557143062.db2.gz ZZTFJAYTZDCKEY-OAHLLOKOSA-N -1 0 444.940 4.640 40 0 IJABRM C[C@H](NC(=O)c1ccccc1[N-]S(=O)(=O)Cc1ccc(Cl)cc1)c1ccccc1 ZINC000009694955 557192470 /nfs/dbraw/zinc/19/24/70/557192470.db2.gz VHCQIHILIKREOE-INIZCTEOSA-N -1 0 428.941 4.773 40 0 IJABRM C[C@]1(O)CC(=O)C(=C([O-])c2ccccc2)[C@H](c2cccc(F)c2)[C@@H]1C(=O)c1ccccc1 ZINC000100637380 557266944 /nfs/dbraw/zinc/26/69/44/557266944.db2.gz ATKPPXARVSMIPU-VNAWGFGGSA-N -1 0 430.475 4.631 40 0 IJABRM CC[C@H](C)N1C(=O)S/C(=C/c2cc(Br)cc(Br)c2[O-])C1=O ZINC000409021153 557281391 /nfs/dbraw/zinc/28/13/91/557281391.db2.gz YJTPYXUVQLQUGH-AUEGDVLESA-N -1 0 435.137 4.752 40 0 IJABRM CC[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)cc(Br)c2[O-])C1=O ZINC000409021154 557281671 /nfs/dbraw/zinc/28/16/71/557281671.db2.gz YJTPYXUVQLQUGH-IGCGCMMHSA-N -1 0 435.137 4.752 40 0 IJABRM Cc1ccc(COc2ccc3ccccc3c2/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1 ZINC000409138261 557310938 /nfs/dbraw/zinc/31/09/38/557310938.db2.gz ZDXAUEPXPAROPQ-CIAFOILYSA-N -1 0 433.485 4.848 40 0 IJABRM Cc1cc(C(=O)[O-])ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC(C)C)o1 ZINC000222940414 557406024 /nfs/dbraw/zinc/40/60/24/557406024.db2.gz FAIXMMKVUKVYJF-FGZHOGPDSA-N -1 0 435.549 4.977 40 0 IJABRM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N[C@@H](C)c2ccccc2)c(C)c1C ZINC000223018631 557416116 /nfs/dbraw/zinc/41/61/16/557416116.db2.gz BCIXCWVSEVNIHM-SFHVURJKSA-N -1 0 438.549 4.604 40 0 IJABRM O=C([O-])c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCCC2)cc1 ZINC000223110316 557433048 /nfs/dbraw/zinc/43/30/48/557433048.db2.gz ZKIVCJFHSXYQLD-XZOQPEGZSA-N -1 0 446.576 4.876 40 0 IJABRM COc1cc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1C ZINC000223145314 557438795 /nfs/dbraw/zinc/43/87/95/557438795.db2.gz QSLZXHAMVUPIKG-SFHVURJKSA-N -1 0 438.549 4.604 40 0 IJABRM O=C([O-])c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)o1 ZINC000223362492 557462778 /nfs/dbraw/zinc/46/27/78/557462778.db2.gz YSGPNOMERYEOKZ-VXKWHMMOSA-N -1 0 445.500 4.806 40 0 IJABRM O=C([O-])c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)c1 ZINC000223362556 557462849 /nfs/dbraw/zinc/46/28/49/557462849.db2.gz FDSUBXMGHZXLFT-FGZHOGPDSA-N -1 0 445.500 4.806 40 0 IJABRM CCn1c2cc(Cl)c(S(=O)(=O)[N-]c3ccccc3Oc3ccccc3)cc2oc1=O ZINC000223366430 557463258 /nfs/dbraw/zinc/46/32/58/557463258.db2.gz QEUXGQHVVHTQOA-UHFFFAOYSA-N -1 0 444.896 4.861 40 0 IJABRM CC(C)c1ccc(OCC(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)[O-])cc1 ZINC000016575924 557474404 /nfs/dbraw/zinc/47/44/04/557474404.db2.gz NVQSRXMEMJDVGI-UHFFFAOYSA-N -1 0 441.336 4.707 40 0 IJABRM COC(=O)c1cccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2cccc(OC)c2)c1 ZINC000223795339 557514621 /nfs/dbraw/zinc/51/46/21/557514621.db2.gz KBJJLFNIKWUFCJ-UHFFFAOYSA-N -1 0 447.896 4.728 40 0 IJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCC3=CCCCC3)ccc2Cl)cc1C ZINC000223969213 557536369 /nfs/dbraw/zinc/53/63/69/557536369.db2.gz FIEBKHRZSOVZJD-UHFFFAOYSA-N -1 0 432.973 4.988 40 0 IJABRM COc1cccc(C(=O)[O-])c1OCC(=O)N(Cc1ccccc1)Cc1ccc(Cl)cc1 ZINC000257215415 568672311 /nfs/dbraw/zinc/67/23/11/568672311.db2.gz CPZVFFWMPHFAOJ-UHFFFAOYSA-N -1 0 439.895 4.655 40 0 IJABRM CC(C)(C)c1ccc(S(=O)(=O)[N-]C(=O)c2ccc(OCc3cccc(F)c3)cc2)cc1 ZINC000257215394 568672401 /nfs/dbraw/zinc/67/24/01/568672401.db2.gz CPYCAFGOYTYUOL-UHFFFAOYSA-N -1 0 441.524 4.821 40 0 IJABRM CC(C)CCC(=O)N1CCC[C@@]2(CO[C@@H]3c4ccccc4O[C@](C)(CCC(=O)[O-])[C@H]3C2)C1 ZINC000257264309 568695143 /nfs/dbraw/zinc/69/51/43/568695143.db2.gz LTVMWMRITKWBIT-CCOBIDFTSA-N -1 0 443.584 4.825 40 0 IJABRM CCCOc1ccc(CC(=O)[O-])cc1-c1cc(-c2cccc(F)c2)n(C[C@@H](O)CC)n1 ZINC000257291221 568707437 /nfs/dbraw/zinc/70/74/37/568707437.db2.gz QGDXLHDHOBETDI-IBGZPJMESA-N -1 0 426.488 4.543 40 0 IJABRM Cc1nc2cc(C(=O)N(CCc3ccc(Cl)cc3)CC(=O)[O-])ccc2n1-c1ccccc1 ZINC000257300479 568711450 /nfs/dbraw/zinc/71/14/50/568711450.db2.gz RUMFXEGHQPIMNH-UHFFFAOYSA-N -1 0 447.922 4.757 40 0 IJABRM C[C@@]1(CCC(=O)[O-])Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)CC3CCCC3)C[C@H]21 ZINC000257310383 568715671 /nfs/dbraw/zinc/71/56/71/568715671.db2.gz UEWADQJYZYJTOZ-CHQQOIJLSA-N -1 0 441.568 4.722 40 0 IJABRM CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)c(=O)[n-]2)cc1 ZINC000016777485 569161744 /nfs/dbraw/zinc/16/17/44/569161744.db2.gz MWUOEEHTEUJCOT-UHFFFAOYSA-N -1 0 438.553 4.671 40 0 IJABRM C/C(=C\C(=O)Nc1ccc(S[C@@H](C)C(=O)Nc2cccc(Cl)c2C)cc1)C(=O)[O-] ZINC000211515361 569255973 /nfs/dbraw/zinc/25/59/73/569255973.db2.gz KRDQCHIMJDHOHS-GETOMWPZSA-N -1 0 432.929 4.737 40 0 IJABRM Cc1nn(Cc2ccccc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CC2(CC(=O)[O-])CCCC2)C1 ZINC000008623959 291393152 /nfs/dbraw/zinc/39/31/52/291393152.db2.gz FDSVLKLXQITVLJ-FGZHOGPDSA-N -1 0 435.568 4.502 40 0 biogenic,in-vitro IJABRM CC(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H]1[C@@H]2C=C[C@@H](CC2)[C@@H]1C(=O)[O-] ZINC000035897975 519751985 /nfs/dbraw/zinc/75/19/85/519751985.db2.gz IDIUWGASGGLCDL-NEPXVJNWSA-N -1 0 439.533 4.832 40 0 IJABRM COC(=O)c1c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])sc(C)c1-c1ccc(C)cc1C ZINC000035897956 521768455 /nfs/dbraw/zinc/76/84/55/521768455.db2.gz JCLQKYFSLLCXOZ-PDWMJMLSSA-N -1 0 439.533 4.588 40 0 IJABRM CCc1ccc(-c2c(C)sc(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])c2C(=O)OC)cc1 ZINC000035897962 523853071 /nfs/dbraw/zinc/85/30/71/523853071.db2.gz JVKANJCYQYCWFL-JFRXWTBNSA-N -1 0 439.533 4.534 40 0 IJABRM Cc1cccc(-c2csc(NC(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])c2C(=O)OC(C)C)c1 ZINC000035897971 524114937 /nfs/dbraw/zinc/11/49/37/524114937.db2.gz VLTWGNINTMPOKA-NEPXVJNWSA-N -1 0 439.533 4.750 40 0 IJABRM Cc1cccc(-c2csc(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])c2C(=O)OC(C)C)c1 ZINC000035897969 524115222 /nfs/dbraw/zinc/11/52/22/524115222.db2.gz VLTWGNINTMPOKA-JFRXWTBNSA-N -1 0 439.533 4.750 40 0 IJABRM COc1ccccc1[C@@H]1CC(=O)c2c(C)nc([N-]c3nc(C)c4ccccc4n3)nc2C1 ZINC000020634888 524749994 /nfs/dbraw/zinc/74/99/94/524749994.db2.gz RDKLBYPFDPNCEU-INIZCTEOSA-N -1 0 425.492 4.702 40 0 IJABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(F)cc2F)ccc1Cl ZINC000408547716 555802408 /nfs/dbraw/zinc/80/24/08/555802408.db2.gz LVFKFBOQFHNLCQ-UHFFFAOYSA-N -1 0 436.867 4.980 40 0 IJABRM C[C@@H](CCc1ccccc1)NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000408604712 555975036 /nfs/dbraw/zinc/97/50/36/555975036.db2.gz HWYXHWFBDZXPDZ-KRWDZBQOSA-N -1 0 442.968 4.892 40 0 IJABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(C)c1 ZINC000408622921 555991668 /nfs/dbraw/zinc/99/16/68/555991668.db2.gz ODWSLINCKRQASK-UHFFFAOYSA-N -1 0 430.913 4.710 40 0 IJABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(OC(C)C)cc3)C(=O)[O-])o2)c1 ZINC000408630689 556001625 /nfs/dbraw/zinc/00/16/25/556001625.db2.gz AELGSRQMGQZESY-OCKHKDLRSA-N -1 0 442.493 4.759 40 0 IJABRM CCc1nc(SC(=Cc2cc(Cl)ccc2OCc2ccc(F)cc2)C(=O)[O-])n[nH]1 ZINC000408633136 556007566 /nfs/dbraw/zinc/00/75/66/556007566.db2.gz WHUBFGLBMQQIRL-YVLHZVERSA-N -1 0 433.892 4.956 40 0 IJABRM CCOC(=O)Cn1c(C)c(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])c2ccccc21 ZINC000408633604 556008571 /nfs/dbraw/zinc/00/85/71/556008571.db2.gz KUBFFQBCIZGIID-NDENLUEZSA-N -1 0 435.505 4.607 40 0 IJABRM CCOC(=O)Cn1c(C)c(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])c2ccccc21 ZINC000408635330 556012802 /nfs/dbraw/zinc/01/28/02/556012802.db2.gz ZINANOURTPWONJ-NDENLUEZSA-N -1 0 436.489 4.872 40 0 IJABRM O=C([O-])/C(=C/c1cc2c(cc1Cl)OCO2)Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408634426 556014666 /nfs/dbraw/zinc/01/46/66/556014666.db2.gz RARIPBVUVRPPAG-UUASQNMZSA-N -1 0 437.260 4.990 40 0 IJABRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2/NC(=O)N(Cc3ccc(Cl)cc3)C2=O)o1 ZINC000009260601 556268330 /nfs/dbraw/zinc/26/83/30/556268330.db2.gz RPMDABAOLWXHME-YBFXNURJSA-N -1 0 436.851 4.700 40 0 IJABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NCCCc2ccccc2)ccc1Cl ZINC000010110296 556325347 /nfs/dbraw/zinc/32/53/47/556325347.db2.gz UCWQZSYRSWPBSJ-UHFFFAOYSA-N -1 0 442.968 4.812 40 0 IJABRM C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000038753595 556616370 /nfs/dbraw/zinc/61/63/70/556616370.db2.gz FGORFOHFXAPUMR-AWEZNQCLSA-N -1 0 447.969 4.655 40 0 IJABRM COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000017098663 556663504 /nfs/dbraw/zinc/66/35/04/556663504.db2.gz UEOIPQHQHZSPQF-CJTUPEFNSA-N -1 0 433.913 4.541 40 0 IJABRM O=C(N[C@@H]1CCCc2ccccc21)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000044947395 556683858 /nfs/dbraw/zinc/68/38/58/556683858.db2.gz SITDMMJSKSQCAX-OAQYLSRUSA-N -1 0 440.952 4.948 40 0 IJABRM C[C@]1(Cc2ccccc2)Cc2cc(C(=O)N(CCCc3ccccc3)CC(=O)[O-])ccc2O1 ZINC000257225688 556708289 /nfs/dbraw/zinc/70/82/89/556708289.db2.gz FHJBUQFYMONONY-NDEPHWFRSA-N -1 0 443.543 4.783 40 0 IJABRM CC(C)(C)OC(=O)N1[C@@H](c2cccc(F)c2)[C@@H](c2ccn(C(C)(C)C)n2)C[C@H]1C(=O)[O-] ZINC000257238559 556710109 /nfs/dbraw/zinc/71/01/09/556710109.db2.gz HLORRHJBTJMMCD-NEWSRXKRSA-N -1 0 431.508 4.696 40 0 IJABRM Cc1cccc(C2=N/C(=C/c3cc(Br)cc(Br)c3[O-])C(=O)O2)c1 ZINC000408846859 556869212 /nfs/dbraw/zinc/86/92/12/556869212.db2.gz ROAOHHXMAJKKNR-VGOFMYFVSA-N -1 0 437.087 4.570 40 0 IJABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1 ZINC000408926477 556892090 /nfs/dbraw/zinc/89/20/90/556892090.db2.gz UCHWCWKJPPIFIW-UHFFFAOYSA-N -1 0 430.913 4.710 40 0 IJABRM Cc1ccccc1C(=O)Nn1c(CCC(=O)[O-])ccc1-c1ccc(Br)cc1 ZINC000408972009 556903029 /nfs/dbraw/zinc/90/30/29/556903029.db2.gz NQWKGACNOGNQEC-UHFFFAOYSA-N -1 0 427.298 4.627 40 0 IJABRM CCOc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)c(F)c1 ZINC000008810246 557172142 /nfs/dbraw/zinc/17/21/42/557172142.db2.gz BHWNXPDLUVZRLT-UHFFFAOYSA-N -1 0 448.903 4.931 40 0 IJABRM COc1ccc([C@H]2c3c(n[nH]c3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000009679088 557192413 /nfs/dbraw/zinc/19/24/13/557192413.db2.gz UHDGXDIUQFQCHC-QHCPKHFHSA-N -1 0 425.444 4.533 40 0 IJABRM O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CCC(c2cccc(Nc3ncc(Cl)s3)n2)CC1 ZINC000585263499 557203643 /nfs/dbraw/zinc/20/36/43/557203643.db2.gz OEKLUUWNUZHYLU-LSDHHAIUSA-N -1 0 448.976 4.532 40 0 IJABRM C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000010112464 557205143 /nfs/dbraw/zinc/20/51/43/557205143.db2.gz YZTNQVUEFCFWDD-OAHLLOKOSA-N -1 0 426.925 4.732 40 0 IJABRM COc1ccc2c(c1)[C@H]1O[C@@H](COc3ccc(Cl)cc3)[C@H](C(=O)[O-])C[C@@H]1C(C)(C)O2 ZINC000585264805 557205196 /nfs/dbraw/zinc/20/51/96/557205196.db2.gz OLZUZBUGAGQXNU-YXYSEUPNSA-N -1 0 432.900 4.746 40 0 IJABRM CC(C)CN(CCC(=O)[O-])C(=O)c1ccc2c(c1)C[C@@](C)(Cc1ccccc1Cl)O2 ZINC000585267121 557206869 /nfs/dbraw/zinc/20/68/69/557206869.db2.gz JKVZVQSYQXBKAV-XMMPIXPASA-N -1 0 429.944 4.849 40 0 IJABRM Cc1cc(C(=O)[O-])ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC(C)C)o1 ZINC000222940528 557405991 /nfs/dbraw/zinc/40/59/91/557405991.db2.gz FAIXMMKVUKVYJF-FCHUYYIVSA-N -1 0 435.549 4.977 40 0 IJABRM CSc1ccc(S(=O)(=O)[N-]c2ccccc2C(F)(F)F)cc1NC(=O)C(C)C ZINC000223201560 557445435 /nfs/dbraw/zinc/44/54/35/557445435.db2.gz FZKQUPXWJFXNJF-UHFFFAOYSA-N -1 0 432.489 4.823 40 0 IJABRM O=C([O-])c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3Cc3ccco3)o2)cc1 ZINC000223362909 557462835 /nfs/dbraw/zinc/46/28/35/557462835.db2.gz ALUUEBHYHOUTOU-VXKWHMMOSA-N -1 0 445.500 4.806 40 0 IJABRM Cc1cc(C)nc([N-]c2n[nH]c(-c3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)n2)n1 ZINC000017099230 557482390 /nfs/dbraw/zinc/48/23/90/557482390.db2.gz ZLLQQEIYFVRDOK-UHFFFAOYSA-N -1 0 434.891 4.920 40 0 IJABRM COCc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)c1 ZINC000223957655 557534381 /nfs/dbraw/zinc/53/43/81/557534381.db2.gz LQKYVCNYGPJMJG-UHFFFAOYSA-N -1 0 444.940 4.848 40 0 IJABRM COc1cc2c(cc1S(=O)(=O)[N-]c1nnc(-c3ccc(Cl)cc3)s1)CCCC2 ZINC000224872859 557660797 /nfs/dbraw/zinc/66/07/97/557660797.db2.gz MQNWKQWTODEIJY-UHFFFAOYSA-N -1 0 435.958 4.547 40 0 IJABRM CCOC(=O)c1c([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)sc2c1CCCC2 ZINC000033499507 557808847 /nfs/dbraw/zinc/80/88/47/557808847.db2.gz DFGBHRIROVVRJV-UHFFFAOYSA-N -1 0 434.366 4.911 40 0 IJABRM O=C([O-])c1cc(Cl)c(NC(=S)NC(=O)c2cccc(Br)c2)c(Cl)c1 ZINC000059843137 557827677 /nfs/dbraw/zinc/82/76/77/557827677.db2.gz FNXVUQGLJSZKBK-UHFFFAOYSA-N -1 0 448.125 4.581 40 0 IJABRM COc1ccc(-c2cc(C(=O)N(CC(=O)[O-])Cc3ccc(C)cc3)c3ccccc3n2)cc1 ZINC000257244981 568686184 /nfs/dbraw/zinc/68/61/84/568686184.db2.gz INORZBNSCVXOTO-UHFFFAOYSA-N -1 0 440.499 4.946 40 0 IJABRM CCC[C@H]1O[C@H]2c3cc(CCNC(=O)OC(C)(C)C)ccc3OC(C)(C)[C@@H]2C[C@@H]1C(=O)[O-] ZINC000257264415 568695089 /nfs/dbraw/zinc/69/50/89/568695089.db2.gz LUGUHYBSKDYLEA-PXCRPINLSA-N -1 0 447.572 4.872 40 0 IJABRM Cc1ccc(C(C)C)cc1OCCNc1ncc(C(=O)[O-])c(COc2ccc(F)cc2)n1 ZINC000257270961 568698034 /nfs/dbraw/zinc/69/80/34/568698034.db2.gz MWHZJBWBPJYZPY-UHFFFAOYSA-N -1 0 439.487 4.816 40 0 IJABRM CCc1ccc(OCC(=O)[O-])c([C@H]2C[C@@](C)(NC(C)=O)C[C@@H](c3ccc(Cl)cc3)O2)c1 ZINC000257285417 568704497 /nfs/dbraw/zinc/70/44/97/568704497.db2.gz PGZYYOINDNJZNN-ZDXQCDESSA-N -1 0 445.943 4.853 40 0 IJABRM O=C([O-])CN(CCc1ccc(Cl)cc1)C(=O)c1ccc(OCc2ccccc2F)cc1 ZINC000257306786 568714312 /nfs/dbraw/zinc/71/43/12/568714312.db2.gz SVWPLTMINGIGNV-UHFFFAOYSA-N -1 0 441.886 4.828 40 0 IJABRM O=C([O-])c1cnc(N2CCC[C@@H]2c2ccccc2)nc1COc1ccc2c(c1)CCCC2 ZINC000257318153 568719176 /nfs/dbraw/zinc/71/91/76/568719176.db2.gz VMSFMPRKGKKKEG-XMMPIXPASA-N -1 0 429.520 4.974 40 0 IJABRM [O-]c1c(Cl)cc(Nc2cc(-c3ccncc3)nc(NC3CCCCC3)n2)cc1Cl ZINC000329006328 568809102 /nfs/dbraw/zinc/80/91/02/568809102.db2.gz LDHLNUUCYQWGNQ-UHFFFAOYSA-N -1 0 430.339 4.883 40 0 IJABRM CC(C)c1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2ccc(Cl)cc2)cc1 ZINC000027015652 568938023 /nfs/dbraw/zinc/93/80/23/568938023.db2.gz GUXHSSDEXOEKQB-QKLQHJQFSA-N -1 0 440.849 4.567 40 0 IJABRM O=C([O-])[C@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)NC(=O)OCc1ccccc1 ZINC000003128929 569139983 /nfs/dbraw/zinc/13/99/83/569139983.db2.gz LOHMFQUYRZHIBC-DEOSSOPVSA-N -1 0 444.487 4.669 40 0 IJABRM CC(C)(C)OC(=O)SC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000002556581 569177360 /nfs/dbraw/zinc/17/73/60/569177360.db2.gz HNTQGIGXULALQP-IBGZPJMESA-N -1 0 443.521 4.647 40 0 IJABRM CC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])c2C(=O)NC2CC2)C1 ZINC000019645109 569325164 /nfs/dbraw/zinc/32/51/64/569325164.db2.gz KOWNRXAXXUDPOP-BPUTZDHNSA-N -1 0 446.613 4.621 40 0 IJABRM COc1ccc(OC)c(-c2nc(Nc3ccc(Cl)c(Cl)c3)sc2CC(=O)[O-])c1 ZINC000408890537 569584591 /nfs/dbraw/zinc/58/45/91/569584591.db2.gz VICRBYHGJAFIFM-UHFFFAOYSA-N -1 0 439.320 5.505 40 0 IJABRM COc1ccc(OC)c(-c2nc(Nc3cccc(Cl)c3Cl)sc2CC(=O)[O-])c1 ZINC000408884065 569584637 /nfs/dbraw/zinc/58/46/37/569584637.db2.gz VUDBZWSJKVUPOM-UHFFFAOYSA-N -1 0 439.320 5.505 40 0 IJABRM CC(C)Oc1cccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)[O-])c1 ZINC000016575677 519782434 /nfs/dbraw/zinc/78/24/34/519782434.db2.gz LMJHYTPAIYHHPI-UHFFFAOYSA-N -1 0 427.309 4.606 40 0 IJABRM COC(=O)c1c(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])sc(C)c1-c1ccc(Cl)cc1 ZINC000035897930 521768440 /nfs/dbraw/zinc/76/84/40/521768440.db2.gz UUHHEGJABMVQJV-GFOFROLCSA-N -1 0 445.924 4.625 40 0 IJABRM COC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000035904242 524024136 /nfs/dbraw/zinc/02/41/36/524024136.db2.gz UKFUSVVOLJNPEO-BWPNAZKDSA-N -1 0 447.512 4.816 40 0 IJABRM C[C@H]1C[C@H](C)CN([C@H](c2sc3nc(-c4ccco4)nn3c2[O-])c2ccccc2F)C1 ZINC000022852125 524886455 /nfs/dbraw/zinc/88/64/55/524886455.db2.gz VXLOWTPWCAVFAY-DEYYWGMASA-N -1 0 426.517 4.963 40 0 IJABRM O=C([O-])c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4=C(c4ccccc4)c4ccccc4)[C@@H]3C2=O)cc1 ZINC000015659618 526373152 /nfs/dbraw/zinc/37/31/52/526373152.db2.gz RMGUYBFXTMUGFD-DDOAZUFRSA-N -1 0 447.490 4.808 40 0 IJABRM COc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(C)cc2)c1 ZINC000034861660 555540981 /nfs/dbraw/zinc/54/09/81/555540981.db2.gz ZMMFPSFAMPSJPI-UHFFFAOYSA-N -1 0 430.913 4.710 40 0 IJABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(SC)cc3)C(=O)[O-])o2)c1 ZINC000408631128 556002661 /nfs/dbraw/zinc/00/26/61/556002661.db2.gz CGLYNLRFFNXBKZ-IUXPMGMMSA-N -1 0 430.507 4.694 40 0 IJABRM CCc1nnc(S/C(=C\c2ccc(OCc3ccc(C)cc3)c(OC)c2)C(=O)[O-])o1 ZINC000408631151 556002682 /nfs/dbraw/zinc/00/26/82/556002682.db2.gz FIJFSMSDTHNJBX-UNOMPAQXSA-N -1 0 426.494 4.746 40 0 IJABRM COc1cc(OC)cc(-c2nc(SC(=Cc3ccc(C(C)C)cc3)C(=O)[O-])n[nH]2)c1 ZINC000408631662 556003245 /nfs/dbraw/zinc/00/32/45/556003245.db2.gz GCYOEIPYCYBJJL-OCKHKDLRSA-N -1 0 425.510 4.830 40 0 IJABRM COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])cc(Br)c1OC ZINC000408632988 556007274 /nfs/dbraw/zinc/00/72/74/556007274.db2.gz INTWQQXUJZKVRY-DHDCSXOGSA-N -1 0 436.283 4.825 40 0 IJABRM COc1ccc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)[O-])cc1OC ZINC000408634895 556015263 /nfs/dbraw/zinc/01/52/63/556015263.db2.gz XSVDUOCRLZQDKG-MFOYZWKCSA-N -1 0 448.884 4.634 40 0 IJABRM CCc1cccc(CC)c1NC(=O)c1ccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1 ZINC000408674441 556067857 /nfs/dbraw/zinc/06/78/57/556067857.db2.gz ZYGLXGHIVWDKCA-UHFFFAOYSA-N -1 0 442.471 4.563 40 0 IJABRM Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(C(=O)[O-])o3)c(Br)c2)cc1 ZINC000226352954 556684849 /nfs/dbraw/zinc/68/48/49/556684849.db2.gz BFFMRKZVQJRZHJ-UHFFFAOYSA-N -1 0 436.283 4.517 40 0 IJABRM CCCn1cc(CCC(=O)N(CC(=O)[O-])Cc2ccc3c(c2)CC(C)(C)O3)c2ccccc21 ZINC000257215766 556703096 /nfs/dbraw/zinc/70/30/96/556703096.db2.gz CROGTKSLLYLLAE-UHFFFAOYSA-N -1 0 448.563 4.811 40 0 IJABRM COc1ccc(CCc2nc(N3CCCC[C@@H]3CCc3ccccc3)ncc2C(=O)[O-])cc1 ZINC000257232126 556709305 /nfs/dbraw/zinc/70/93/05/556709305.db2.gz GJMZUQDBRVOMSS-JOCHJYFZSA-N -1 0 445.563 4.960 40 0 IJABRM Cc1cccc(CCN(CC(=O)[O-])C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccccc2)O3)c1 ZINC000257289582 556716001 /nfs/dbraw/zinc/71/60/01/556716001.db2.gz PZHHRUVJPDJWNO-MUUNZHRXSA-N -1 0 443.543 4.701 40 0 IJABRM O=C([O-])CCc1ccc(-c2ccc(Br)cc2)n1NC(=O)c1ccc(Cl)cc1 ZINC000408944086 556897342 /nfs/dbraw/zinc/89/73/42/556897342.db2.gz IHKGBHFZSPMSGH-UHFFFAOYSA-N -1 0 447.716 4.972 40 0 IJABRM COc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)ccc1OCc1cccc2ccccc21 ZINC000409126990 556965864 /nfs/dbraw/zinc/96/58/64/556965864.db2.gz GNQDWDUXXUBRAC-CIAFOILYSA-N -1 0 449.484 4.548 40 0 IJABRM CC[C@@H]1CCC2=C(C1)[C@](O)(C(F)(F)F)N(C(=O)CSCc1ccccc1Cl)N2 ZINC000409178756 556987306 /nfs/dbraw/zinc/98/73/06/556987306.db2.gz OHPVHXMDCBHDOW-DFHBCGBQSA-N -1 0 434.911 4.849 40 0 IJABRM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(F)c(F)c2)ccc1Cl ZINC000409411602 557104545 /nfs/dbraw/zinc/10/45/45/557104545.db2.gz XVGRLCBGGHCKHT-UHFFFAOYSA-N -1 0 436.867 4.980 40 0 IJABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3c(F)cccc3F)ccc2Cl)c1 ZINC000409409059 557108310 /nfs/dbraw/zinc/10/83/10/557108310.db2.gz MJFOFLPGWSNVMS-UHFFFAOYSA-N -1 0 436.867 4.980 40 0 IJABRM COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3)c2)cc1 ZINC000216317354 557143023 /nfs/dbraw/zinc/14/30/23/557143023.db2.gz ZZTFJAYTZDCKEY-HNNXBMFYSA-N -1 0 444.940 4.640 40 0 IJABRM O=C([O-])c1cnc(N2CCC(Cc3ccccc3)CC2)nc1COc1cccc(Cl)c1 ZINC000585264998 557205117 /nfs/dbraw/zinc/20/51/17/557205117.db2.gz DMCSQGMDJNAVIU-UHFFFAOYSA-N -1 0 437.927 4.866 40 0 IJABRM COc1ccc2c(c1)[C@H]1O[C@@H](COc3ccc(Cl)cc3)[C@@H](C(=O)[O-])C[C@@H]1C(C)(C)O2 ZINC000585264804 557205257 /nfs/dbraw/zinc/20/52/57/557205257.db2.gz OLZUZBUGAGQXNU-JYAXBFRTSA-N -1 0 432.900 4.746 40 0 IJABRM Cc1ccc(C)c(OCc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)[O-])c1 ZINC000585265990 557205924 /nfs/dbraw/zinc/20/59/24/557205924.db2.gz XGGQWRPLVFYYPF-UHFFFAOYSA-N -1 0 431.536 4.830 40 0 IJABRM Cc1nc(Nc2ccc(C)cc2)sc1C([O-])=CC(=O)C(=O)Nc1ccc(Cl)cc1 ZINC000102949683 557310672 /nfs/dbraw/zinc/31/06/72/557310672.db2.gz NMVZEXCKQBSCKV-UHFFFAOYSA-N -1 0 427.913 4.938 40 0 IJABRM O=C([O-])[C@H](Cc1c[nH]c2c1cccc2OCc1ccccc1)NC(=O)OCc1ccccc1 ZINC000044909864 557352180 /nfs/dbraw/zinc/35/21/80/557352180.db2.gz LRMWZRPTFPTVEO-QFIPXVFZSA-N -1 0 444.487 4.669 40 0 IJABRM CCC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccccc3Sc3ccccc3)ccc21 ZINC000223434850 557471829 /nfs/dbraw/zinc/47/18/29/557471829.db2.gz IDNWYHOGFFVWTH-UHFFFAOYSA-N -1 0 438.574 4.938 40 0 IJABRM O=C([O-])c1cc(Cl)ccc1NC(=S)NC(=O)c1ccc(COc2ccccc2)cc1 ZINC000016490766 557474251 /nfs/dbraw/zinc/47/42/51/557474251.db2.gz SUGJZGFFPADLSY-UHFFFAOYSA-N -1 0 440.908 4.744 40 0 IJABRM C[C@@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC=O)CC[C@]4(C)[C@H]3C[C@@H](OC=O)[C@]12C ZINC000118927595 557494973 /nfs/dbraw/zinc/49/49/73/557494973.db2.gz JFAHDZYELPHHBK-LCLNWPTNSA-N -1 0 448.600 4.839 40 0 IJABRM CCOC(=O)c1c([N-]S(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)sc2c1CCCC2 ZINC000223714777 557505172 /nfs/dbraw/zinc/50/51/72/557505172.db2.gz KZULNYCOBCQNQY-UHFFFAOYSA-N -1 0 449.594 4.708 40 0 IJABRM CC(C)NC(=O)c1c2c(sc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-])C[C@@H](C(C)(C)C)CC2 ZINC000019648090 557505637 /nfs/dbraw/zinc/50/56/37/557505637.db2.gz YPGFTJHFUXAJDQ-JYJNAYRXSA-N -1 0 448.629 4.867 40 0 IJABRM CC(C)Oc1ccc(C(=O)NC(=S)Nc2cc(C(=O)[O-])c(Cl)cc2Cl)cc1 ZINC000020152879 557509052 /nfs/dbraw/zinc/50/90/52/557509052.db2.gz GRQWMMBXUMTTDD-UHFFFAOYSA-N -1 0 427.309 4.606 40 0 IJABRM COC(=O)c1cccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2OC)c1 ZINC000223794816 557514605 /nfs/dbraw/zinc/51/46/05/557514605.db2.gz XGFXXJZWKBFLDJ-UHFFFAOYSA-N -1 0 447.896 4.728 40 0 IJABRM CN(Cc1cccc2ccccc21)C(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000224087479 557558830 /nfs/dbraw/zinc/55/88/30/557558830.db2.gz KSOXAJYCDQLNFE-UHFFFAOYSA-N -1 0 436.558 4.974 40 0 IJABRM C[C@@H](CNc1ncc(C(=O)[O-])c(CCc2ccc(F)cc2)n1)Oc1ccccc1Cl ZINC000257206983 568668150 /nfs/dbraw/zinc/66/81/50/568668150.db2.gz BFSIXCKATCLCMZ-AWEZNQCLSA-N -1 0 429.879 4.632 40 0 IJABRM CC(=O)N[C@@]1(C)C[C@H](c2cc(C)ccc2OCC(=O)[O-])O[C@H](c2cccc(Cl)c2)C1 ZINC000257228457 568678255 /nfs/dbraw/zinc/67/82/55/568678255.db2.gz FTXUCLFWEBDFCK-QZNHQXDQSA-N -1 0 431.916 4.599 40 0 IJABRM CCOc1ccc(CN(Cc2ccccc2)C(=O)COc2c(F)cccc2C(=O)[O-])cc1 ZINC000257258403 568692473 /nfs/dbraw/zinc/69/24/73/568692473.db2.gz KTSLBNBFCDQROI-UHFFFAOYSA-N -1 0 437.467 4.530 40 0 IJABRM COc1cccc(CN(Cc2ccccc2)C(=O)COc2ccc(Cl)cc2C(=O)[O-])c1 ZINC000257267303 568696494 /nfs/dbraw/zinc/69/64/94/568696494.db2.gz MGRIJAWNJOPULC-UHFFFAOYSA-N -1 0 439.895 4.655 40 0 IJABRM O=C([O-])CN(Cc1cccc(F)c1)C(=O)CCn1c2ccccc2nc1C1CCCCC1 ZINC000257295782 568709243 /nfs/dbraw/zinc/70/92/43/568709243.db2.gz QZVKZYJIJZSXJP-UHFFFAOYSA-N -1 0 437.515 4.727 40 0 IJABRM CC(C)(CC(=O)[O-])CC(=O)N1CCC2(CC1)CO[C@H]1c3ccccc3CC(C)(C)[C@@H]1C2 ZINC000257307460 568714328 /nfs/dbraw/zinc/71/43/28/568714328.db2.gz SYSIAVDMRWKCLF-OFNKIYASSA-N -1 0 427.585 4.846 40 0 IJABRM Cc1nc2cc(C(=O)N(CC(=O)[O-])Cc3ccccc3Cl)ccc2n1-c1ccccc1 ZINC000257309438 568715220 /nfs/dbraw/zinc/71/52/20/568715220.db2.gz UAYCVDSOGLPEGI-UHFFFAOYSA-N -1 0 433.895 4.714 40 0 IJABRM CC(=O)N[C@]1(C)C[C@H](c2cc(C)cc(C)c2OCC(=O)[O-])O[C@H](c2ccc(Cl)cc2)C1 ZINC000257319169 568719686 /nfs/dbraw/zinc/71/96/86/568719686.db2.gz VRBKFSIBNKSHMI-IMSXRSKXSA-N -1 0 445.943 4.908 40 0 IJABRM CCCOc1ccc(CC(=O)[O-])cc1-c1cc(-c2ccc(F)cc2)n(C[C@H](O)CC)n1 ZINC000257327577 568723369 /nfs/dbraw/zinc/72/33/69/568723369.db2.gz XBXJCOGLKMXYOK-LJQANCHMSA-N -1 0 426.488 4.543 40 0 IJABRM CC(C)(CC(=O)[O-])CC(=O)N1CC[C@@H]2O[C@@H]3c4cc(Cl)ccc4OC(C)(C)[C@H]3C[C@@H]2C1 ZINC000257344596 568730610 /nfs/dbraw/zinc/73/06/10/568730610.db2.gz ZXYMFGDYUQNUSU-HPXJRWHBSA-N -1 0 449.975 4.697 40 0 IJABRM C[C@@H](Sc1ccccc1NC(=O)/C=C/C(=O)[O-])C(=O)Nc1cccc(Cl)c1Cl ZINC000261526546 568735013 /nfs/dbraw/zinc/73/50/13/568735013.db2.gz AJGSBFDHRGRGSE-PBQZMEPESA-N -1 0 439.320 4.692 40 0 IJABRM O=[P@@]([O-])(O)[C@H](NCc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccs1 ZINC000027987255 568819391 /nfs/dbraw/zinc/81/93/91/568819391.db2.gz ZBFIECHQJCYUBK-NRFANRHFSA-N -1 0 425.450 4.567 40 0 IJABRM C/C(=C\C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2cccc3ccccc32)cc1)C(=O)[O-] ZINC000035974010 569248654 /nfs/dbraw/zinc/24/86/54/569248654.db2.gz IKPBDTCDYUYIPO-UTZKEFOASA-N -1 0 434.517 4.929 40 0 IJABRM CC1=CC[C@](C(=O)[O-])(C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)C1 ZINC000008815575 569290772 /nfs/dbraw/zinc/29/07/72/569290772.db2.gz MQIMVMXYDUSLQN-SIKLNZKXSA-N -1 0 428.326 4.660 40 0 IJABRM O=C(c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1)N1CCCc2ccccc21 ZINC000013613548 132351856 /nfs/dbraw/zinc/35/18/56/132351856.db2.gz OTCCLGLONKSQFJ-UHFFFAOYSA-N -1 0 426.925 4.734 40 0 IJABRM COc1c(Cl)cc(C(=O)[O-])cc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 ZINC000020152187 521835685 /nfs/dbraw/zinc/83/56/85/521835685.db2.gz HYKHLAAWCYOJBY-UHFFFAOYSA-N -1 0 440.908 4.841 40 0 IJABRM CCc1c(C)sc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)[O-])c1C(=O)NC1CCCCC1 ZINC000035897762 523716472 /nfs/dbraw/zinc/71/64/72/523716472.db2.gz GXXZHGMRFZNRPE-OHQAAIJDSA-N -1 0 444.597 4.533 40 0 IJABRM COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-] ZINC000017098664 524024222 /nfs/dbraw/zinc/02/42/22/524024222.db2.gz UEOIPQHQHZSPQF-OVTCNUJSSA-N -1 0 433.913 4.541 40 0 IJABRM O=C([O-])c1ccc(CN2CCC[C@H]2c2nc(-c3ccc(OC4CCCCC4)nc3)no2)cc1 ZINC000035425492 526365125 /nfs/dbraw/zinc/36/51/25/526365125.db2.gz MHXZZPOHVSIQPY-NRFANRHFSA-N -1 0 448.523 4.878 40 0 biogenic,in-vitro IJABRM O=C([O-])CC[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 ZINC000408608040 555974721 /nfs/dbraw/zinc/97/47/21/555974721.db2.gz MEVZGYKGSFZDAE-RUZDIDTESA-N -1 0 446.522 4.857 40 0 IJABRM CCn1c(S/C(=C\c2cccc(OC)c2OC)C(=O)[O-])nnc1-c1ccc(Cl)cc1 ZINC000408631164 556002633 /nfs/dbraw/zinc/00/26/33/556002633.db2.gz CLGCKLHRSCTKQD-ATVHPVEESA-N -1 0 445.928 4.853 40 0 IJABRM CCOc1cc(C=C(Sc2n[nH]c(CC)n2)C(=O)[O-])ccc1OCc1ccccc1 ZINC000408631513 556003336 /nfs/dbraw/zinc/00/33/36/556003336.db2.gz JWWWWFWFIKGNHF-UYRXBGFRSA-N -1 0 425.510 4.563 40 0 IJABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccccc3OC(C)C)C(=O)[O-])o2)c1 ZINC000408633510 556008287 /nfs/dbraw/zinc/00/82/87/556008287.db2.gz NRHWIXWIJOGYMV-ODLFYWEKSA-N -1 0 442.493 4.759 40 0 IJABRM CCC(=O)Nc1cc(S(=O)(=O)[N-]c2ccccc2Oc2ccccc2)ccc1OC ZINC000408699578 556100054 /nfs/dbraw/zinc/10/00/54/556100054.db2.gz XYXVUONGSUQHBJ-UHFFFAOYSA-N -1 0 426.494 4.637 40 0 IJABRM CCc1cc2ccc(C)cc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O)[O-] ZINC000008685418 556199972 /nfs/dbraw/zinc/19/99/72/556199972.db2.gz OOKPTWZUUYIFFQ-UHFFFAOYSA-N -1 0 440.521 4.552 40 0 IJABRM Cc1cc(Cl)ccc1OCC(=O)Nc1cc(Br)c([O-])c(Br)c1 ZINC000032116519 556532093 /nfs/dbraw/zinc/53/20/93/556532093.db2.gz LILVPFASUBXJCC-UHFFFAOYSA-N -1 0 449.526 4.897 40 0 IJABRM O=C([O-])c1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@@H]3C2=O)c1 ZINC000059578729 556802583 /nfs/dbraw/zinc/80/25/83/556802583.db2.gz GINQQBLQHJBPNW-MNHALERFSA-N -1 0 447.490 4.808 40 0 IJABRM COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc43)cc2)c1 ZINC000408927164 556892071 /nfs/dbraw/zinc/89/20/71/556892071.db2.gz YMAQBJOBGHAFTH-UHFFFAOYSA-N -1 0 432.501 4.902 40 0 IJABRM CCOc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409023638 556923553 /nfs/dbraw/zinc/92/35/53/556923553.db2.gz ZZJFRGQYZGFWHH-UDWIEESQSA-N -1 0 441.505 4.807 40 0 IJABRM CCn1c2ccc(S(=O)(=O)[N-]c3cc(Cl)ccc3Oc3ccccc3)cc2oc1=O ZINC000019936845 556951426 /nfs/dbraw/zinc/95/14/26/556951426.db2.gz FHKFYWZDLPFTRD-UHFFFAOYSA-N -1 0 444.896 4.861 40 0 IJABRM O=C1NC(=Cc2cc(Cl)cc(Br)c2[O-])C(=O)N1c1ccc(Cl)cc1 ZINC000409169774 556980439 /nfs/dbraw/zinc/98/04/39/556980439.db2.gz ZUIHHDJCTVMTDM-AWNIVKPZSA-N -1 0 428.069 4.559 40 0 IJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccccc3C)ccc2Cl)cc1 ZINC000409410208 557103287 /nfs/dbraw/zinc/10/32/87/557103287.db2.gz LIXUTQIOPDZQRY-UHFFFAOYSA-N -1 0 428.941 4.688 40 0 IJABRM COc1ccc(-c2c/c(=N/[C@H](CCSC)C(=O)[O-])c3cc(C)c(C)cc3o2)cc1OC ZINC000101094449 557120346 /nfs/dbraw/zinc/12/03/46/557120346.db2.gz MZOJDDAAHPPERT-FCQUGJPQSA-N -1 0 441.549 4.841 40 0 IJABRM CCc1cccc(C)c1NC(=O)[C@@H](C)Sc1ccc(NC(=O)/C=C(\C)C(=O)[O-])cc1 ZINC000211518263 557120422 /nfs/dbraw/zinc/12/04/22/557120422.db2.gz KXSTWWMYGSRIRT-QJPKHSJYSA-N -1 0 426.538 4.646 40 0 IJABRM O=C(Nc1cc(Br)c([O-])c(Br)c1)c1ccccc1Br ZINC000096900966 557206227 /nfs/dbraw/zinc/20/62/27/557206227.db2.gz VEXWSQLOOOOVTC-UHFFFAOYSA-N -1 0 449.924 4.932 40 0 IJABRM CC(C)CCN(CC(=O)[O-])C(=O)c1ccc2c(c1)C[C@@](C)(Cc1ccc(Cl)c(F)c1)O2 ZINC000585267438 557208284 /nfs/dbraw/zinc/20/82/84/557208284.db2.gz OGIIAKOBVCACHH-XMMPIXPASA-N -1 0 447.934 4.988 40 0 IJABRM C[C@@]1(O)CC(=O)C(=C([O-])c2ccccc2)[C@H](c2ccc(F)cc2)[C@@H]1C(=O)c1ccccc1 ZINC000100638845 557267180 /nfs/dbraw/zinc/26/71/80/557267180.db2.gz JTNXADANTWLGDK-ZOJNDGCKSA-N -1 0 430.475 4.631 40 0 IJABRM Cn1c(=O)c(C(=O)C[C@H](Nc2cccnc2)c2ccc(Cl)cc2)c([O-])c2ccccc21 ZINC000104827504 557328723 /nfs/dbraw/zinc/32/87/23/557328723.db2.gz CACGRKJWDDPFHD-IBGZPJMESA-N -1 0 433.895 4.719 40 0 IJABRM O=C(CN1C(=O)S/C(=C/c2cc(Cl)cc(Cl)c2[O-])C1=O)Nc1cccc(F)c1 ZINC000409239285 557339502 /nfs/dbraw/zinc/33/95/02/557339502.db2.gz MLPIHXCWOHMGQB-LHHJGKSTSA-N -1 0 441.267 4.513 40 0 IJABRM C[C@H]1CN2C(=N[C@H](c3ccccn3)[C@@H]2c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)S1 ZINC000222634766 557366089 /nfs/dbraw/zinc/36/60/89/557366089.db2.gz DPFXSHHMGHNFRH-FNVCAUGXSA-N -1 0 445.544 4.948 40 0 IJABRM C[C@@H]1CN2C(=N[C@H](c3ccccn3)[C@@H]2c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)S1 ZINC000222634704 557366097 /nfs/dbraw/zinc/36/60/97/557366097.db2.gz DPFXSHHMGHNFRH-AVIJNYRZSA-N -1 0 445.544 4.948 40 0 IJABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(C)cc2)cc1 ZINC000014155495 557427165 /nfs/dbraw/zinc/42/71/65/557427165.db2.gz BSUXXOPONAEQEN-OQLLNIDSSA-N -1 0 436.533 4.765 40 0 IJABRM CC(=O)NCCc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)cc1 ZINC000223310350 557457733 /nfs/dbraw/zinc/45/77/33/557457733.db2.gz WVQCJNICEWEXJR-UHFFFAOYSA-N -1 0 444.940 4.612 40 0 IJABRM CCOc1cc([C@H]2N[C@H](C(=O)[O-])CS2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000033479272 557468951 /nfs/dbraw/zinc/46/89/51/557468951.db2.gz MUSJKISHMLSANV-YJBOKZPZSA-N -1 0 428.337 4.759 40 0 IJABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NC[C@@H](C)c3ccccc3)ccc2Cl)c1 ZINC000223958865 557534601 /nfs/dbraw/zinc/53/46/01/557534601.db2.gz CNUPKYCDWKDRNP-QGZVFWFLSA-N -1 0 442.968 4.983 40 0 IJABRM Cc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 ZINC000224690771 557640610 /nfs/dbraw/zinc/64/06/10/557640610.db2.gz YAVFSOUVAYEFHM-UHFFFAOYSA-N -1 0 439.577 4.743 40 0 IJABRM O=C([O-])CN(c1ccc(OC2CCCC2)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000224945942 557670042 /nfs/dbraw/zinc/67/00/42/557670042.db2.gz JQVRAQHNWLDRBZ-UHFFFAOYSA-N -1 0 444.336 4.595 40 0 IJABRM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)sc(=O)n3C(C)C)c(Cl)c1Cl ZINC000225144243 557692129 /nfs/dbraw/zinc/69/21/29/557692129.db2.gz DHYFKVGCRXYRAE-UHFFFAOYSA-N -1 0 447.365 4.760 40 0 IJABRM O=S(=O)(Cc1cccc(Br)c1)[N-]c1nnc(-c2ccc(Cl)cc2)s1 ZINC000225597383 557749618 /nfs/dbraw/zinc/74/96/18/557749618.db2.gz RUFIOYWKJKNFDV-UHFFFAOYSA-N -1 0 444.763 4.563 40 0 IJABRM O=C([O-])c1cc(Cl)c(NC(=S)NC(=O)c2ccc(Br)cc2)c(Cl)c1 ZINC000059843139 557827606 /nfs/dbraw/zinc/82/76/06/557827606.db2.gz GRXKYBCEUQVVRQ-UHFFFAOYSA-N -1 0 448.125 4.581 40 0 IJABRM CC(C)(CC(=O)[O-])CC(=O)N1CCC[C@H]2[C@@H]1CC(C)(C)N2c1cccc(C(F)(F)F)c1 ZINC000257209291 568669270 /nfs/dbraw/zinc/66/92/70/568669270.db2.gz BPUDEMGHDIVHOK-ROUUACIJSA-N -1 0 440.506 4.945 40 0 IJABRM CCn1cc(CCc2nc(NCCOc3ccccc3C)ncc2C(=O)[O-])c2ccccc21 ZINC000257227562 568677889 /nfs/dbraw/zinc/67/78/89/568677889.db2.gz FPXUGWHHSWEBHZ-UHFFFAOYSA-N -1 0 444.535 4.734 40 0 IJABRM COc1ccccc1-c1cccc(C(=O)N(CC(=O)[O-])Cc2ccc(F)c(Cl)c2)c1 ZINC000257341468 568729206 /nfs/dbraw/zinc/72/92/06/568729206.db2.gz ZKMAALANEOGRRO-UHFFFAOYSA-N -1 0 427.859 4.882 40 0 IJABRM C[C@H](Sc1ccccc1NC(=O)/C=C/C(=O)[O-])C(=O)Nc1cccc(Cl)c1Cl ZINC000261526547 568735144 /nfs/dbraw/zinc/73/51/44/568735144.db2.gz AJGSBFDHRGRGSE-USKTWTLRSA-N -1 0 439.320 4.692 40 0 IJABRM O=C([O-])Cc1cc(=O)oc2cc(NC(=O)OCC3c4ccccc4-c4ccccc43)ccc12 ZINC000055168173 568917506 /nfs/dbraw/zinc/91/75/06/568917506.db2.gz RCUKLQDGAASIAX-UHFFFAOYSA-N -1 0 441.439 4.781 40 0 IJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCCc3ccccc3)ccc2Cl)cc1 ZINC000010110298 569220975 /nfs/dbraw/zinc/22/09/75/569220975.db2.gz ATZSRGHLIHCZQV-UHFFFAOYSA-N -1 0 442.968 4.812 40 0 IJABRM CC(C)(C)c1ccc(CCC(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1 ZINC000022528290 519026371 /nfs/dbraw/zinc/02/63/71/519026371.db2.gz IIDVFXKZSYWHOJ-UHFFFAOYSA-N -1 0 437.565 4.751 40 0 IJABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N(C)Cc2ccc(Cl)cc2)cc1 ZINC000020456513 525616011 /nfs/dbraw/zinc/61/60/11/525616011.db2.gz MVGUCBJSFAUMRK-UHFFFAOYSA-N -1 0 428.941 4.721 40 0 IJABRM Cc1cccc(Cc2c(C)cc(C)c(N(CC(=O)[O-])S(=O)(=O)c3ccccc3)c2C)c1 ZINC000001646503 555708182 /nfs/dbraw/zinc/70/81/82/555708182.db2.gz UHBBHQFGEXSSFL-UHFFFAOYSA-N -1 0 437.561 4.791 40 0 IJABRM Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccccc3C)ccc2Cl)c1 ZINC000408546554 555801440 /nfs/dbraw/zinc/80/14/40/555801440.db2.gz UIJQOOVYDJMBCM-UHFFFAOYSA-N -1 0 442.968 4.996 40 0 IJABRM O=C([O-])CC[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 ZINC000408608041 555974641 /nfs/dbraw/zinc/97/46/41/555974641.db2.gz MEVZGYKGSFZDAE-VWLOTQADSA-N -1 0 446.522 4.857 40 0 IJABRM CCOc1cc(/C=C(\Sc2nnc(CC)o2)C(=O)[O-])ccc1OCc1ccccc1 ZINC000408630735 556001696 /nfs/dbraw/zinc/00/16/96/556001696.db2.gz CGKZHJLLDKLVFG-UYRXBGFRSA-N -1 0 426.494 4.828 40 0 IJABRM CCc1nnc(S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)OC)c3)o2)C(=O)[O-])o1 ZINC000408632597 556006697 /nfs/dbraw/zinc/00/66/97/556006697.db2.gz RRBSCNJEHULIAN-DHDCSXOGSA-N -1 0 434.857 4.550 40 0 IJABRM COc1cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc(Cl)c1O ZINC000408634813 556015203 /nfs/dbraw/zinc/01/52/03/556015203.db2.gz VBCNVRKTNXGWJP-ZSOIEALJSA-N -1 0 438.292 4.711 40 0 IJABRM O=C(NCCCc1ccccc1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000010110295 556325273 /nfs/dbraw/zinc/32/52/73/556325273.db2.gz YWXXKRXFFSSOPB-UHFFFAOYSA-N -1 0 428.941 4.503 40 0 IJABRM CCOc1cccc2c(C)nc([N-]c3ncc4c(n3)C[C@@H](c3cccs3)CC4=O)nc12 ZINC000010157492 556327169 /nfs/dbraw/zinc/32/71/69/556327169.db2.gz MYCIAWMTUYUEPY-CQSZACIVSA-N -1 0 431.521 4.845 40 0 IJABRM CC(C)c1ccc(CCC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1 ZINC000010328237 556331927 /nfs/dbraw/zinc/33/19/27/556331927.db2.gz VRJKIACOGMBSER-UHFFFAOYSA-N -1 0 429.567 4.639 40 0 IJABRM Cc1cc(C)cc(OCC(=O)Nc2cc(Br)c([O-])c(Br)c2)c1 ZINC000032116513 556532107 /nfs/dbraw/zinc/53/21/07/556532107.db2.gz OMYWVZPZSGKLRJ-UHFFFAOYSA-N -1 0 429.108 4.552 40 0 IJABRM O=C(NCc1ccco1)c1ccccc1[N-]S(=O)(=O)c1ccc(Oc2ccccc2)cc1 ZINC000038772037 556619158 /nfs/dbraw/zinc/61/91/58/556619158.db2.gz UUCIVAOQDKABTE-UHFFFAOYSA-N -1 0 448.500 4.803 40 0 IJABRM O=C([O-])Cc1sc(Nc2ccc(I)cc2)nc1-c1ccccc1 ZINC000408883774 556877393 /nfs/dbraw/zinc/87/73/93/556877393.db2.gz WLVHNKDVNCWXCT-UHFFFAOYSA-N -1 0 436.274 4.785 40 0 IJABRM COc1ccc(-c2nc(Nc3ccc(Br)cc3)sc2CC(=O)[O-])cc1OC ZINC000408891404 556879164 /nfs/dbraw/zinc/87/91/64/556879164.db2.gz QDOPLCWBZCDALZ-UHFFFAOYSA-N -1 0 449.326 4.961 40 0 IJABRM COc1ccc(-c2nc(Nc3ccc(Br)cc3)sc2CC(=O)[O-])c(OC)c1 ZINC000408888049 556879923 /nfs/dbraw/zinc/87/99/23/556879923.db2.gz WBUGADYTGZWELT-UHFFFAOYSA-N -1 0 449.326 4.961 40 0 IJABRM O=C([O-])c1ccc(COc2ccc(/C=C3/NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)cc1 ZINC000409166340 556982292 /nfs/dbraw/zinc/98/22/92/556982292.db2.gz DWPRPOHFUWAKDD-FYJGNVAPSA-N -1 0 448.862 4.715 40 0 IJABRM Cc1cccc(CN2C(=O)N/C(=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C2=O)c1 ZINC000409229724 557015907 /nfs/dbraw/zinc/01/59/07/557015907.db2.gz UELVSTXORXGCSQ-YBFXNURJSA-N -1 0 436.851 4.700 40 0 IJABRM Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(C(=O)[O-])cc3)n2-c2ccccc2)c1 ZINC000409349579 557077557 /nfs/dbraw/zinc/07/75/57/557077557.db2.gz QBENDEWOWOVNGC-UHFFFAOYSA-N -1 0 444.516 4.672 40 0 IJABRM CCC1=CO[C@@](CC)([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)CC1 ZINC000102728040 557131134 /nfs/dbraw/zinc/13/11/34/557131134.db2.gz SCQXXMAARAHUFR-NZCWTCFWSA-N -1 0 432.520 4.618 40 0 IJABRM COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1 ZINC000216249558 557140926 /nfs/dbraw/zinc/14/09/26/557140926.db2.gz GQDFDNAQAUQRCZ-UHFFFAOYSA-N -1 0 430.913 4.710 40 0 IJABRM C[C@H]1Cc2ccccc2N1C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000010112465 557205243 /nfs/dbraw/zinc/20/52/43/557205243.db2.gz YZTNQVUEFCFWDD-HNNXBMFYSA-N -1 0 426.925 4.732 40 0 IJABRM C[C@@H]1CN2C(=N[C@@H](c3ccccn3)[C@@H]2c2ccccc2OCc2ccc(C(=O)[O-])cc2)S1 ZINC000222634860 557366169 /nfs/dbraw/zinc/36/61/69/557366169.db2.gz ORCLPLOAOKBYGB-XARZLDAJSA-N -1 0 445.544 4.948 40 0 IJABRM O=C([O-])CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000113885283 557377994 /nfs/dbraw/zinc/37/79/94/557377994.db2.gz VZCYZMWGXFOCOY-UHFFFAOYSA-N -1 0 429.108 4.580 40 0 IJABRM COc1cc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)N[C@@H](C)c2ccccc2)c(C)c1 ZINC000222767470 557384468 /nfs/dbraw/zinc/38/44/68/557384468.db2.gz RDVIQBVDMZZCQE-SFHVURJKSA-N -1 0 438.549 4.604 40 0 IJABRM COc1ccc(C(C)C)cc1S(=O)(=O)[N-]c1ccc(Cc2noc(C(C)C)n2)cc1 ZINC000223014385 557415584 /nfs/dbraw/zinc/41/55/84/557415584.db2.gz HNOOODYJXVIGKW-UHFFFAOYSA-N -1 0 429.542 4.717 40 0 IJABRM O=C(CN1C(=O)S/C(=C\c2cc(Cl)cc(Cl)c2[O-])C1=O)Nc1ccc(F)cc1 ZINC000408873990 557436272 /nfs/dbraw/zinc/43/62/72/557436272.db2.gz YHKJXAWJALDRQF-NSIKDUERSA-N -1 0 441.267 4.513 40 0 IJABRM Cc1cc(C)c([C@H](C)NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1C ZINC000223449659 557473275 /nfs/dbraw/zinc/47/32/75/557473275.db2.gz MNUPQQHHHRORHB-KRWDZBQOSA-N -1 0 428.579 4.965 40 0 IJABRM O=C([O-])c1ccc(Cl)c(NC(=S)NC(=O)c2cc(Br)ccc2Cl)c1 ZINC000019646789 557505176 /nfs/dbraw/zinc/50/51/76/557505176.db2.gz ZRDQNQZBTLQDLK-UHFFFAOYSA-N -1 0 448.125 4.581 40 0 IJABRM CCCCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)[O-])c(Cl)cc2Cl)cc1 ZINC000020152849 557509060 /nfs/dbraw/zinc/50/90/60/557509060.db2.gz JTMANEMARDQGQE-UHFFFAOYSA-N -1 0 441.336 4.997 40 0 IJABRM COc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccccc1C(=O)N[C@H](C)c1ccccc1 ZINC000223779611 557511992 /nfs/dbraw/zinc/51/19/92/557511992.db2.gz YDIOWNCSJJRFNS-OAHLLOKOSA-N -1 0 444.940 4.640 40 0 IJABRM O=C([O-])c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2)c1 ZINC000224177644 557571280 /nfs/dbraw/zinc/57/12/80/557571280.db2.gz IDTFASAOARNBNB-GOTSBHOMSA-N -1 0 440.528 4.748 40 0 IJABRM O=C([O-])c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2)c1 ZINC000224177490 557571306 /nfs/dbraw/zinc/57/13/06/557571306.db2.gz IDTFASAOARNBNB-DHIUTWEWSA-N -1 0 440.528 4.748 40 0 IJABRM O=C(C1CC1)N1CCc2cc(S(=O)(=O)[N-]c3ccccc3Oc3ccccc3)ccc21 ZINC000225884515 557788598 /nfs/dbraw/zinc/78/85/98/557788598.db2.gz YOUNEDPBTTYEQR-UHFFFAOYSA-N -1 0 434.517 4.579 40 0 IJABRM O=C([O-])c1ccccc1NC(=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1 ZINC000059422788 557823379 /nfs/dbraw/zinc/82/33/79/557823379.db2.gz MERNJMKNEJGVDZ-UHFFFAOYSA-N -1 0 439.265 4.652 40 0 IJABRM Cc1ccc(CN(CC(=O)[O-])C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccccc2F)O3)cc1 ZINC000257222725 568675374 /nfs/dbraw/zinc/67/53/74/568675374.db2.gz DULDGGIIFPGOND-MHZLTWQESA-N -1 0 447.506 4.797 40 0 IJABRM CC(=O)N[C@@]1(C)C[C@H](c2cc(Cl)c(C)cc2OCC(=O)[O-])O[C@H](c2ccc(F)cc2)C1 ZINC000257262933 568694747 /nfs/dbraw/zinc/69/47/47/568694747.db2.gz LNRPHPDRJISSMK-QZNHQXDQSA-N -1 0 449.906 4.739 40 0 IJABRM Cc1nc2cc(C(=O)[N-]S(=O)(=O)c3cccc(Cl)c3C)ccc2n1C1CCCCC1 ZINC000257270117 568697424 /nfs/dbraw/zinc/69/74/24/568697424.db2.gz MSVPNNXRYSSVBE-UHFFFAOYSA-N -1 0 445.972 4.930 40 0 IJABRM COc1ccc(-c2cc(C(=O)N(CCc3ccccc3)CC(=O)[O-])c3ccccc3n2)cc1 ZINC000257317989 568719209 /nfs/dbraw/zinc/71/92/09/568719209.db2.gz VMARCXBNYMJBCU-UHFFFAOYSA-N -1 0 440.499 4.680 40 0 IJABRM O=C([O-])CN(Cc1ccc(F)cc1)C(=O)CCn1c2ccccc2nc1C1CCCCC1 ZINC000257332961 568725637 /nfs/dbraw/zinc/72/56/37/568725637.db2.gz XZLOMUXPSZDDGL-UHFFFAOYSA-N -1 0 437.515 4.727 40 0 IJABRM Cc1nc2cc(C(=O)[N-]S(=O)(=O)c3ccc(Cl)cc3)ccc2n1C1CCCCC1 ZINC000257333287 568725654 /nfs/dbraw/zinc/72/56/54/568725654.db2.gz YAYWQQNCPMLXJH-UHFFFAOYSA-N -1 0 431.945 4.622 40 0 IJABRM CCCc1ccc(OCC(=O)[O-])c([C@H]2C[C@](C)(NC(C)=O)C[C@@H](c3ccc(F)cc3)O2)c1 ZINC000257339033 568728245 /nfs/dbraw/zinc/72/82/45/568728245.db2.gz YZXAQRJUXYRXMN-JBRSBNLGSA-N -1 0 443.515 4.729 40 0 IJABRM COc1ccc(OC)c(N(CC(=O)Nc2c(C)cccc2C)c2n[n-]c(=S)s2)c1 ZINC000016769662 569161674 /nfs/dbraw/zinc/16/16/74/569161674.db2.gz NTVWLTCNUGMSFJ-UHFFFAOYSA-N -1 0 430.555 4.612 40 0 IJABRM O=C([O-])c1ccc(Br)c(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)c1 ZINC000085342741 569170019 /nfs/dbraw/zinc/17/00/19/569170019.db2.gz KYOQVNWUKBXZGS-UHFFFAOYSA-N -1 0 448.125 4.581 40 0 IJABRM O=C([O-])c1ccc(Cl)c(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)c1 ZINC000085342924 569170117 /nfs/dbraw/zinc/17/01/17/569170117.db2.gz XMQUZLDHNWBHNZ-UHFFFAOYSA-N -1 0 440.908 4.744 40 0 IJABRM COc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(OCc2ccccc2)cc1 ZINC000222718191 569182192 /nfs/dbraw/zinc/18/21/92/569182192.db2.gz ZYEBUDMZMNKWDL-UHFFFAOYSA-N -1 0 448.338 4.838 40 0 IJABRM CCOc1ccccc1[N-]S(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCCC2)c1 ZINC000026119690 569242476 /nfs/dbraw/zinc/24/24/76/569242476.db2.gz FTNLBHBOAUKXNV-UHFFFAOYSA-N -1 0 448.610 4.624 40 0 IJABRM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC3=C(C)Nc4ccccc4S3)cc2)n1 ZINC000008863547 569291554 /nfs/dbraw/zinc/29/15/54/569291554.db2.gz ZDQUTJDBSSPNLT-UHFFFAOYSA-N -1 0 439.566 4.713 40 0 IJABRM CC[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])c2C(=O)NC2CCCC2)C1 ZINC000019645162 569325116 /nfs/dbraw/zinc/32/51/16/569325116.db2.gz WBVJKQKVGKIRCQ-UAGQMJEPSA-N -1 0 446.613 4.765 40 0 IJABRM COc1ccc(-c2nc(Nc3ccc(Cl)cc3Cl)sc2CC(=O)[O-])c(OC)c1 ZINC000408896539 569584406 /nfs/dbraw/zinc/58/44/06/569584406.db2.gz RSHOQODDUMVXFI-UHFFFAOYSA-N -1 0 439.320 5.505 40 0 IJABRM Cc1cccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)CCCC(=O)[O-])C=C3C)nc21 ZINC000077262194 291388659 /nfs/dbraw/zinc/38/86/59/291388659.db2.gz MLECKZPOWRGTQV-UFYCRDLUSA-N -1 0 425.573 4.640 40 0 biogenic,in-vitro IJABRM Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1 ZINC000003229525 132262502 /nfs/dbraw/zinc/26/25/02/132262502.db2.gz GOTABQFHFTURLY-UHFFFAOYSA-N -1 0 441.475 4.515 40 0 IJABRM CCOc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)[O-])cc1Cl ZINC000016692368 520903442 /nfs/dbraw/zinc/90/34/42/520903442.db2.gz GPEIVKDSXGVTKG-UHFFFAOYSA-N -1 0 447.727 4.871 40 0 IJABRM CCOC(=O)c1sc([N-]c2nc(C)c(C(=O)OCC)c(-c3ccc(C)cc3)n2)nc1C ZINC000020673451 521615574 /nfs/dbraw/zinc/61/55/74/521615574.db2.gz ZCTLAVRCEMJLBG-UHFFFAOYSA-N -1 0 440.525 4.622 40 0 IJABRM CN(CC[C@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)CC[C@H]1CC(=O)[O-])c1ccccc1 ZINC000020463495 522937342 /nfs/dbraw/zinc/93/73/42/522937342.db2.gz ICHFBXABLIQQQU-OALUTQOASA-N -1 0 448.485 4.785 40 0 biogenic,in-vitro IJABRM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(NC(=O)N2CCCCCC2)cc1 ZINC000408593867 555959955 /nfs/dbraw/zinc/95/99/55/555959955.db2.gz NTESLCKWHIRFMV-UHFFFAOYSA-N -1 0 437.949 4.557 40 0 IJABRM COc1cc(CNc2cccc(C(=O)[O-])c2)cc(Cl)c1OCC(=O)Nc1ccccc1 ZINC000408611796 555976952 /nfs/dbraw/zinc/97/69/52/555976952.db2.gz RMJSETBOHLRKGS-UHFFFAOYSA-N -1 0 440.883 4.676 40 0 IJABRM CCCOc1ccc(/C=C(/Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)[O-])cc1 ZINC000408632297 556005637 /nfs/dbraw/zinc/00/56/37/556005637.db2.gz ILYMXHMFZFIOQJ-VXLYETTFSA-N -1 0 442.493 4.760 40 0 IJABRM O=C([O-])C(=Cc1ccc(Br)o1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408632636 556006975 /nfs/dbraw/zinc/00/69/75/556006975.db2.gz GDZNPJQSTJYPNA-XFFZJAGNSA-N -1 0 426.679 4.698 40 0 IJABRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2cc(Cl)ccc2O)C(=O)[O-])n[nH]1 ZINC000408633168 556007471 /nfs/dbraw/zinc/00/74/71/556007471.db2.gz LYCFEUWCNFPGRU-CHHVJCJISA-N -1 0 438.292 4.711 40 0 IJABRM COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])ccc1OCc1ccc(Cl)cc1 ZINC000408633520 556008310 /nfs/dbraw/zinc/00/83/10/556008310.db2.gz ZELXKODUSHSUBR-ZDLGFXPLSA-N -1 0 432.885 4.837 40 0 IJABRM CCc1cccc(CC)c1NC(=O)c1ccccc1N1C(=O)c2ccc(C(=O)[O-])cc2C1=O ZINC000408671687 556061101 /nfs/dbraw/zinc/06/11/01/556061101.db2.gz KZMSBLNWIXEAOO-UHFFFAOYSA-N -1 0 442.471 4.563 40 0 IJABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3C4)ccc2Cl)c1C ZINC000006229312 556081264 /nfs/dbraw/zinc/08/12/64/556081264.db2.gz UCGINXJBCJVAOB-RZQQEMMASA-N -1 0 432.973 4.676 40 0 IJABRM Cc1cccc(CSCCNC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)c1 ZINC000010009711 556321502 /nfs/dbraw/zinc/32/15/02/556321502.db2.gz CWMRLUCBNQYQAU-UHFFFAOYSA-N -1 0 446.619 4.521 40 0 IJABRM CC(C)Oc1ccc(C(=O)Nc2cc(Br)c([O-])c(Br)c2)cc1 ZINC000032116408 556532066 /nfs/dbraw/zinc/53/20/66/556532066.db2.gz JFTLTVVUVIHQOS-UHFFFAOYSA-N -1 0 429.108 4.957 40 0 IJABRM CCCOc1cccc(C(=O)Nc2cc(Br)c([O-])c(Br)c2)c1 ZINC000032116387 556532138 /nfs/dbraw/zinc/53/21/38/556532138.db2.gz LLSROGNZQLJTAZ-UHFFFAOYSA-N -1 0 429.108 4.958 40 0 IJABRM COc1ccc(Oc2ccc(Cl)cc2[N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000016098481 556582755 /nfs/dbraw/zinc/58/27/55/556582755.db2.gz ZNQPOSWSOZLAQC-UHFFFAOYSA-N -1 0 446.912 4.900 40 0 IJABRM CCCOc1ccc(C(=O)[O-])cc1-c1cc(-c2ccccc2OCC)n(C[C@H](O)CC)n1 ZINC000257261220 556712694 /nfs/dbraw/zinc/71/26/94/556712694.db2.gz LGFQFQMFNMGPDZ-GOSISDBHSA-N -1 0 438.524 4.874 40 0 IJABRM CCOC(=O)c1c([N-]S(=O)(=O)c2ccc(OC)c3ccccc32)sc2c1CCCC2 ZINC000072414581 556972409 /nfs/dbraw/zinc/97/24/09/556972409.db2.gz KEAUGVDPNFUAOO-UHFFFAOYSA-N -1 0 445.562 4.766 40 0 IJABRM COc1c(C(=O)Nc2cc(C)c(O)c(C(=O)[O-])c2)cc2ccccc2c1Br ZINC000020139258 556988987 /nfs/dbraw/zinc/98/89/87/556988987.db2.gz ZJQCAVYVJSCUSQ-UHFFFAOYSA-N -1 0 430.254 4.575 40 0 IJABRM O=C(Nc1cc(Br)c([O-])c(Br)c1)c1ccc(Br)cc1 ZINC000084893266 557100308 /nfs/dbraw/zinc/10/03/08/557100308.db2.gz BMIIAKSAWZDOTE-UHFFFAOYSA-N -1 0 449.924 4.932 40 0 IJABRM O=c1c2c([n-]n1-c1nc3ccccc3s1)[nH]c(CSc1ccc(Cl)cc1)cc2=O ZINC000010152705 557207494 /nfs/dbraw/zinc/20/74/94/557207494.db2.gz LSUZXIVNGQWHNH-UHFFFAOYSA-N -1 0 440.937 4.563 40 0 IJABRM C[C@H]1CN2C(=N[C@@H](c3ccccn3)[C@@H]2c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)S1 ZINC000222634649 557366125 /nfs/dbraw/zinc/36/61/25/557366125.db2.gz DPFXSHHMGHNFRH-GMWOSMDTSA-N -1 0 445.544 4.948 40 0 IJABRM C[C@@H]1CN2C(=N[C@H](c3ccccn3)[C@@H]2c2ccccc2OCc2ccc(C(=O)[O-])cc2)S1 ZINC000222634989 557366193 /nfs/dbraw/zinc/36/61/93/557366193.db2.gz ORCLPLOAOKBYGB-AVIJNYRZSA-N -1 0 445.544 4.948 40 0 IJABRM C[C@@H](CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-] ZINC000118931844 557407392 /nfs/dbraw/zinc/40/73/92/557407392.db2.gz YTJNQAHVNWYWIX-LNNIBLRESA-N -1 0 446.628 4.891 40 0 IJABRM CCOc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc(Cc2noc(C(C)C)n2)cc1 ZINC000223005636 557414469 /nfs/dbraw/zinc/41/44/69/557414469.db2.gz MOJYERWAOXKFDL-UHFFFAOYSA-N -1 0 435.933 4.637 40 0 IJABRM Cc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)cc(C)c3)c2)cc1 ZINC000014153848 557424238 /nfs/dbraw/zinc/42/42/38/557424238.db2.gz IWGBUNNKKAUETB-UHFFFAOYSA-N -1 0 442.968 4.996 40 0 IJABRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1cccc2ccccc21 ZINC000014269286 557428460 /nfs/dbraw/zinc/42/84/60/557428460.db2.gz YZRWKUUYNFZJLR-UHFFFAOYSA-N -1 0 447.589 4.544 40 0 IJABRM O=C([O-])c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)c1 ZINC000223109985 557433061 /nfs/dbraw/zinc/43/30/61/557433061.db2.gz OWNZSULDNKZEIY-PKTZIBPZSA-N -1 0 446.576 4.876 40 0 IJABRM O=C([O-])c1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1Cl ZINC000017096664 557477097 /nfs/dbraw/zinc/47/70/97/557477097.db2.gz QRFJEZDDDASIRN-QHHAFSJGSA-N -1 0 429.712 4.871 40 0 IJABRM CC1(C)CCc2cc(S(=O)(=O)[N-]c3ccccc3C(=O)NC3CCCCC3)ccc2O1 ZINC000223661927 557499015 /nfs/dbraw/zinc/49/90/15/557499015.db2.gz ZZKCJQWRMRNLBH-UHFFFAOYSA-N -1 0 442.581 4.654 40 0 IJABRM CCc1cc(S(=O)(=O)[N-]c2ccccc2C(=O)N[C@H](C)c2ccccc2)ccc1OC ZINC000223682817 557501871 /nfs/dbraw/zinc/50/18/71/557501871.db2.gz MEPYNQCACBUNIJ-QGZVFWFLSA-N -1 0 438.549 4.549 40 0 IJABRM O=C([O-])c1cc(NC(=S)NC(=O)c2ccc(COc3ccccc3)cc2)ccc1Cl ZINC000019632717 557502123 /nfs/dbraw/zinc/50/21/23/557502123.db2.gz SRMLHPDKAVSMGH-UHFFFAOYSA-N -1 0 440.908 4.744 40 0 IJABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCC3=CCCCC3)ccc2Cl)c1C ZINC000223962507 557535016 /nfs/dbraw/zinc/53/50/16/557535016.db2.gz KUAPICZRYBNFNU-UHFFFAOYSA-N -1 0 432.973 4.988 40 0 IJABRM CCOc1ccc(C(=O)[O-])cc1[C@H]1C[C@@](C)(NC(C)=O)C[C@@H](c2ccc(Cl)cc2)O1 ZINC000257230511 568679096 /nfs/dbraw/zinc/67/90/96/568679096.db2.gz GCQRMKMRIHYYKG-XJUOHMSHSA-N -1 0 431.916 4.925 40 0 IJABRM CC(C)c1ccccc1OCCNc1ncc(C(=O)[O-])c(CCCN(C)c2ccccc2)n1 ZINC000257254691 568690627 /nfs/dbraw/zinc/69/06/27/568690627.db2.gz KEGMUMVOZHVOCH-UHFFFAOYSA-N -1 0 448.567 4.858 40 0 IJABRM Cc1cc(OCc2nc(NCCOc3cccc(F)c3)ncc2C(=O)[O-])cc(C)c1Cl ZINC000257258071 568692495 /nfs/dbraw/zinc/69/24/95/568692495.db2.gz KSHSNLDPVWGPKE-UHFFFAOYSA-N -1 0 445.878 4.654 40 0 IJABRM COc1ccc(OC)c([C@@H]2CCCN2c2ncc(C(=O)[O-])c(CCCc3ccccc3)n2)c1 ZINC000257312524 568716555 /nfs/dbraw/zinc/71/65/55/568716555.db2.gz UOIWNLPDDDRJKD-QHCPKHFHSA-N -1 0 447.535 4.709 40 0 IJABRM Cc1c(Cl)cccc1S(=O)(=O)[N-]C(=O)c1cccc(F)c1Oc1cccc(F)c1 ZINC000257314888 568717645 /nfs/dbraw/zinc/71/76/45/568717645.db2.gz UYZPAGJJGZWYIR-UHFFFAOYSA-N -1 0 437.851 4.838 40 0 IJABRM O=C([O-])COc1ccccc1CN1CCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1 ZINC000257334467 568726352 /nfs/dbraw/zinc/72/63/52/568726352.db2.gz YGANPAFTXHPERG-HXUWFJFHSA-N -1 0 426.900 4.719 40 0 IJABRM CCOc1ccc(CN(Cc2ccccc2)C(=O)COc2cc(C)ccc2C(=O)[O-])cc1 ZINC000257340133 568728717 /nfs/dbraw/zinc/72/87/17/568728717.db2.gz ZERVPADEHZJJES-UHFFFAOYSA-N -1 0 433.504 4.700 40 0 IJABRM Cc1ccc(-c2[nH]nc3c2[C@H](c2cccc(F)c2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000009679118 568794312 /nfs/dbraw/zinc/79/43/12/568794312.db2.gz MJTZAJJWMYRBFU-QHCPKHFHSA-N -1 0 427.435 4.972 40 0 IJABRM Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000101603764 568845427 /nfs/dbraw/zinc/84/54/27/568845427.db2.gz JSVJOQFIKGBOHT-XBXGTLAGSA-N -1 0 442.459 4.638 40 0 IJABRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N(C)Cc3ccccc3)ccc2Cl)cc1 ZINC000107705505 569251031 /nfs/dbraw/zinc/25/10/31/569251031.db2.gz FZPBFOYLEXHGQF-UHFFFAOYSA-N -1 0 428.941 4.721 40 0 IJABRM O=C([O-])COc1ccccc1/C=C1/SC(=O)N(Cc2ccc(Cl)cc2Cl)C1=O ZINC000214436057 569256153 /nfs/dbraw/zinc/25/61/53/569256153.db2.gz UNQQAVZJLIMCCZ-FRKPEAEDSA-N -1 0 438.288 4.693 40 0 IJABRM CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@@H]3CC(C)=C(C)C[C@@H]3C(=O)[O-])c2C(N)=O)C1 ZINC000019645149 569325135 /nfs/dbraw/zinc/32/51/35/569325135.db2.gz FZRVAJWJYAEIRV-UAGQMJEPSA-N -1 0 446.613 4.774 40 0 IJABRM CC[C@H]1CCc2c(sc(NC(=O)[C@@H]3CC(C)=C(C)C[C@@H]3C(=O)[O-])c2C(=O)NC2CC2)C1 ZINC000019641685 569325165 /nfs/dbraw/zinc/32/51/65/569325165.db2.gz LCPISKHTZASENC-QGTPRVQTSA-N -1 0 444.597 4.541 40 0 IJABRM