smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N1CCOc2cc(S(=O)(=O)[N-]c3ccc(Cl)cn3)c(C)cc21 ZINC000006779567 204204239 /nfs/dbraw/zinc/20/42/39/204204239.db2.gz PSSDHZRGIYLQKG-UHFFFAOYSA-N -1 0 381.841 2.590 10 0 GFAERM Cc1cccc(N2CCN(c3nc4c(c(OCC(=O)[O-])n3)CCCC4)CC2)c1C ZINC000073709568 205031199 /nfs/dbraw/zinc/03/11/99/205031199.db2.gz ARRUCYFPXOOZFF-UHFFFAOYSA-N -1 0 396.491 2.762 10 0 GFAERM COc1cc(Nc2nc(OCC(=O)[O-])cc(C(C)C)n2)cc(OC)c1OC ZINC000073699621 205031338 /nfs/dbraw/zinc/03/13/38/205031338.db2.gz AULDZFIGRZWCIN-UHFFFAOYSA-N -1 0 377.397 2.833 10 0 GFAERM Cc1csc([C@H]2CCCN(C(=O)c3ccccc3[N-]S(C)(=O)=O)C2)n1 ZINC000173587145 552088943 /nfs/dbraw/zinc/08/89/43/552088943.db2.gz IHSUVGAZXFGVAS-ZDUSSCGKSA-N -1 0 379.507 2.843 10 0 GFAERM C[C@@H]([N-]S(=O)(=O)c1cc(S(C)(=O)=O)sc1Cl)c1cccs1 ZINC000179900586 552206572 /nfs/dbraw/zinc/20/65/72/552206572.db2.gz TUDYJZLLZOKRDR-SSDOTTSWSA-N -1 0 385.941 2.906 10 0 GFAERM Cc1coc(CC(=O)[O-])c1C(=O)N[C@H]1COc2cc(F)c(Br)cc21 ZINC000262965578 553179428 /nfs/dbraw/zinc/17/94/28/553179428.db2.gz OFHCLCWJEDETKQ-NSHDSACASA-N -1 0 398.184 2.980 10 0 GFAERM C[C@H](Cc1cc(Br)ccc1F)NC(=O)N(C)C[C@H](C)C(=O)[O-] ZINC000263193573 553184557 /nfs/dbraw/zinc/18/45/57/553184557.db2.gz GPOGOPOIVHAXSE-VHSXEESVSA-N -1 0 375.238 2.881 10 0 GFAERM C[C@H](Cc1ccc(F)c(Br)c1)NC(=O)N(C)C[C@H](C)C(=O)[O-] ZINC000263252718 553184775 /nfs/dbraw/zinc/18/47/75/553184775.db2.gz PDHMTVIFGNAKBL-VHSXEESVSA-N -1 0 375.238 2.881 10 0 GFAERM O=C([O-])[C@H]1Cc2ccccc2N1S(=O)(=O)c1sccc1Br ZINC000049060821 654714560 /nfs/dbraw/zinc/71/45/60/654714560.db2.gz RSUNGDWARRVZJQ-LLVKDONJSA-N -1 0 388.264 2.715 10 0 GFAERM CCN1CCCC[C@H]1C(=O)[N-]S(=O)(=O)c1cccc(C(F)(F)F)c1C ZINC000127035903 654823570 /nfs/dbraw/zinc/82/35/70/654823570.db2.gz LXUZTUARMSMDON-ZDUSSCGKSA-N -1 0 378.416 2.693 10 0 GFAERM O=C([N-]S(=O)(=O)Cc1ccc(Cl)nc1)[C@H]1C[C@@H]1c1ccc(F)c(F)c1 ZINC000109185824 655143043 /nfs/dbraw/zinc/14/30/43/655143043.db2.gz WVPAQZKPBBTDIL-NEPJUHHUSA-N -1 0 386.807 2.763 10 0 GFAERM CCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl)C(=O)[O-] ZINC000236873351 655425143 /nfs/dbraw/zinc/42/51/43/655425143.db2.gz PLCLVLPUUFOPQV-ZIAGYGMSSA-N -1 0 387.263 2.968 10 0 GFAERM CCC[C@@H](NC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1)C(=O)[O-] ZINC000262216014 655444479 /nfs/dbraw/zinc/44/44/79/655444479.db2.gz YXCCEMWUHKPFEK-CQSZACIVSA-N -1 0 387.885 2.796 10 0 GFAERM CCc1ccc(S(=O)(=O)N2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)cc1CC ZINC000262832425 655447225 /nfs/dbraw/zinc/44/72/25/655447225.db2.gz FZBNRZPGXIQVLW-ZIAGYGMSSA-N -1 0 379.400 2.695 10 0 GFAERM O=C([O-])[C@H](CNC(=O)C1(c2cccc(Br)c2)CC1)C1CCOCC1 ZINC000262959920 655448131 /nfs/dbraw/zinc/44/81/31/655448131.db2.gz NRPPNXGFRWKHDQ-OAHLLOKOSA-N -1 0 396.281 2.724 10 0 GFAERM C[C@@H]1CN(S(=O)(=O)c2ccc3cc(Br)ccc3c2)C[C@H]1C(=O)[O-] ZINC000263094785 655449476 /nfs/dbraw/zinc/44/94/76/655449476.db2.gz JEWJLQUFUIDLGQ-MEBBXXQBSA-N -1 0 398.278 2.944 10 0 GFAERM Cc1csc([C@@H](NC(=O)N2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)C2CC2)n1 ZINC000263225500 655450470 /nfs/dbraw/zinc/45/04/70/655450470.db2.gz LSUKZVRURGSCTA-MXWKQRLJSA-N -1 0 377.388 2.807 10 0 GFAERM Cc1csc([C@H](NC(=O)N2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)C2CC2)n1 ZINC000263225499 655450490 /nfs/dbraw/zinc/45/04/90/655450490.db2.gz LSUKZVRURGSCTA-GMTAPVOTSA-N -1 0 377.388 2.807 10 0 GFAERM CN(Cc1cc(Br)cs1)S(=O)(=O)[C@@H]1CCC[C@@H]1C(=O)[O-] ZINC000234288804 804059652 /nfs/dbraw/zinc/05/96/52/804059652.db2.gz AXBFZNYGIFPNJY-WDEREUQCSA-N -1 0 382.301 2.526 10 0 GFAERM O=C(NCc1ccccc1)c1cncc([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000021748379 204763586 /nfs/dbraw/zinc/76/35/86/204763586.db2.gz PIDMDNLODFLVEC-UHFFFAOYSA-N -1 0 385.420 2.952 10 0 GFAERM O=C([O-])COc1nc(-c2ccncc2)nc2c1CN(Cc1ccccc1)CC2 ZINC000073696552 205030985 /nfs/dbraw/zinc/03/09/85/205030985.db2.gz ABFYZMWXVLZJGY-UHFFFAOYSA-N -1 0 376.416 2.560 10 0 GFAERM CCOc1ccc(CN(C(=O)c2ccc(N3CC(=O)N=C3[O-])cc2)C2CC2)cc1 ZINC000055342847 205148050 /nfs/dbraw/zinc/14/80/50/205148050.db2.gz IRPQSUWBGOIVOY-UHFFFAOYSA-N -1 0 393.443 2.946 10 0 GFAERM CCCCC(=O)Nc1cnc(N(C)CCc2c(C)nn(C)c2C)c(C(=O)[O-])c1 ZINC000064978970 205204965 /nfs/dbraw/zinc/20/49/65/205204965.db2.gz FCYOJQNWGLRTBW-UHFFFAOYSA-N -1 0 387.484 2.938 10 0 GFAERM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)nn2Cc2ccccc2)cc1 ZINC000032610518 206090886 /nfs/dbraw/zinc/09/08/86/206090886.db2.gz HSYBZRYYYHUGID-UHFFFAOYSA-N -1 0 384.461 2.999 10 0 GFAERM CCCc1cc(OCC(=O)[O-])nc(N2CCN(c3cccc(Cl)c3)CC2)n1 ZINC000073710530 521383386 /nfs/dbraw/zinc/38/33/86/521383386.db2.gz KTSXSJLLFVEEOW-UHFFFAOYSA-N -1 0 390.871 2.873 10 0 GFAERM O=S(=O)([N-]C[C@H]1CCCC[C@H]1O)c1cc(F)c(Br)cc1F ZINC000162694118 551611581 /nfs/dbraw/zinc/61/15/81/551611581.db2.gz DKECYJBXVATPNF-PRHODGIISA-N -1 0 384.242 2.557 10 0 GFAERM C[C@H]([N-]S(=O)(=O)c1cc(S(C)(=O)=O)sc1Cl)c1cccs1 ZINC000179900566 552206722 /nfs/dbraw/zinc/20/67/22/552206722.db2.gz TUDYJZLLZOKRDR-ZETCQYMHSA-N -1 0 385.941 2.906 10 0 GFAERM CCCC[C@H](NC(=O)c1c(F)cccc1I)C(=O)[O-] ZINC000184959267 552349630 /nfs/dbraw/zinc/34/96/30/552349630.db2.gz QCUPGVUVHPPAEM-JTQLQIEISA-N -1 0 379.169 2.804 10 0 GFAERM CC(=O)N(CC(=O)[O-])[C@@H]1CCCN(C(=O)[C@@H](C)c2ccc(Cl)s2)CC1 ZINC000262864168 553177469 /nfs/dbraw/zinc/17/74/69/553177469.db2.gz BTVMQWKWNUCKJV-WCQYABFASA-N -1 0 386.901 2.819 10 0 GFAERM O=C([O-])[C@H](CNC(=O)c1cc(Cl)ccc1Br)C1CCOCC1 ZINC000263025456 553180688 /nfs/dbraw/zinc/18/06/88/553180688.db2.gz UISSVUNJLXREJB-GFCCVEGCSA-N -1 0 390.661 2.960 10 0 GFAERM O=C([O-])[C@H]1CCCN(C(=O)N[C@H]2CCN(c3cccc(Br)c3)C2)C1 ZINC000263350820 553186315 /nfs/dbraw/zinc/18/63/15/553186315.db2.gz HSUVWXIGAZBTKM-JSGCOSHPSA-N -1 0 396.285 2.534 10 0 GFAERM CC(C)Cc1ccc([C@@H](C)C(=O)[N-]S(=O)(=O)c2ncn(C)c2Cl)cc1 ZINC000156356148 655091879 /nfs/dbraw/zinc/09/18/79/655091879.db2.gz FJBSQRZBIZMMCR-GFCCVEGCSA-N -1 0 383.901 2.881 10 0 GFAERM O=C([N-]S(=O)(=O)CCSc1ccccc1)c1c[nH]nc1-c1ccsc1 ZINC000187440108 655374304 /nfs/dbraw/zinc/37/43/04/655374304.db2.gz YZKQGDWDXUMSQR-UHFFFAOYSA-N -1 0 393.515 2.990 10 0 GFAERM CCC[C@H](NC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1)C(=O)[O-] ZINC000262216012 655444530 /nfs/dbraw/zinc/44/45/30/655444530.db2.gz YXCCEMWUHKPFEK-AWEZNQCLSA-N -1 0 387.885 2.796 10 0 GFAERM CSc1ccc(O[C@@H](C)C(=O)N2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)cc1 ZINC000262405455 655445535 /nfs/dbraw/zinc/44/55/35/655445535.db2.gz YWSBUTIRGHPLFV-ZWKOPEQDSA-N -1 0 377.384 2.897 10 0 GFAERM CN(Cc1csc(Br)c1)S(=O)(=O)[C@H]1CCC[C@@H]1C(=O)[O-] ZINC000234311128 804060192 /nfs/dbraw/zinc/06/01/92/804060192.db2.gz DZIWIMHQHWGIMZ-UWVGGRQHSA-N -1 0 382.301 2.526 10 0 GFAERM Cc1ccc(Nc2nc(C)c(CCO)c(OCC(=O)[O-])n2)c(Br)c1 ZINC000073704629 205031204 /nfs/dbraw/zinc/03/12/04/205031204.db2.gz XDJKOSAAYOMDGT-UHFFFAOYSA-N -1 0 396.241 2.598 10 0 GFAERM O=C([O-])Cn1nc2cc(-c3ccccc3)nc(-c3cccc(Cl)c3)n2c1=O ZINC000073695152 205031246 /nfs/dbraw/zinc/03/12/46/205031246.db2.gz QCADIZHMSQBMBU-UHFFFAOYSA-N -1 0 380.791 2.963 10 0 GFAERM O=S(=O)([N-]c1cnc(N2CCN(c3ccccc3)CC2)nc1)c1ccccc1 ZINC000224275531 136206551 /nfs/dbraw/zinc/20/65/51/136206551.db2.gz BKAJSGSCKSMPNA-UHFFFAOYSA-N -1 0 395.488 2.604 10 0 GFAERM O=C([O-])COc1cc(-c2ccccc2)nc(NCc2ccc3c(c2)OCO3)n1 ZINC000073706023 527616097 /nfs/dbraw/zinc/61/60/97/527616097.db2.gz RESBKCUTWYJJGE-UHFFFAOYSA-N -1 0 379.372 2.948 10 0 GFAERM COC(=O)c1ncsc1S(=O)(=O)[N-][C@@H](C)c1ccc(F)cc1Cl ZINC000161518866 551595719 /nfs/dbraw/zinc/59/57/19/551595719.db2.gz OVWBVSGPZZTRPO-ZETCQYMHSA-N -1 0 378.834 2.762 10 0 GFAERM Cc1nc2n(n1)CCC[C@H]2NS(=O)(=O)c1ccc(Cl)c(F)c1Cl ZINC000188089486 552434540 /nfs/dbraw/zinc/43/45/40/552434540.db2.gz WVRBCYGILLKYLE-SECBINFHSA-N -1 0 379.244 2.846 10 0 GFAERM COC[C@@]1(C(=O)[O-])CCN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)C1 ZINC000261642022 553155217 /nfs/dbraw/zinc/15/52/17/553155217.db2.gz ILQSPWUUYFDKKV-QLJPJBMISA-N -1 0 376.236 2.710 10 0 GFAERM C[C@H](C(=O)NC[C@@H](C(=O)[O-])C1CCOCC1)c1ccc(Br)s1 ZINC000263021758 553180708 /nfs/dbraw/zinc/18/07/08/553180708.db2.gz UBZFZOCAGYFNOQ-GXSJLCMTSA-N -1 0 390.299 2.858 10 0 GFAERM Cc1nnc2n1C[C@@H](C(=O)[O-])N(CCSc1cc(Cl)ccc1Cl)C2 ZINC000263575119 553189689 /nfs/dbraw/zinc/18/96/89/553189689.db2.gz OMHXFOTZGLPEKJ-LBPRGKRZSA-N -1 0 387.292 2.954 10 0 GFAERM O=C(CCc1nnc(-c2ccc(F)cc2)[n-]c1=O)N1CCc2ccccc2C1 ZINC000034767771 570333634 /nfs/dbraw/zinc/33/36/34/570333634.db2.gz MCLFXWOZAGYRLB-UHFFFAOYSA-N -1 0 378.407 2.901 10 0 GFAERM O=S(=O)(/C=C/c1ccccc1)[N-]c1nc2ccc(Br)cn2n1 ZINC000186699671 655370970 /nfs/dbraw/zinc/37/09/70/655370970.db2.gz WZGVBMRLWAQSHS-CMDGGOBGSA-N -1 0 379.239 2.904 10 0 GFAERM Cc1ccn(C)c1C(=O)[N-]S(=O)(=O)c1cc(C)c(Br)s1 ZINC000190802269 655394907 /nfs/dbraw/zinc/39/49/07/655394907.db2.gz SFRUTPQYJIGRSD-UHFFFAOYSA-N -1 0 377.285 2.585 10 0 GFAERM Cc1cc(S(=O)(=O)[N-]C(=O)[C@@H]2CCCO[C@@H]2C)cc(Br)c1C ZINC000192236931 655403802 /nfs/dbraw/zinc/40/38/02/655403802.db2.gz HQTOTDTWOSMOFG-DGCLKSJQSA-N -1 0 390.299 2.686 10 0 GFAERM COc1ccc(Br)cc1C(=O)CCC(=O)N1CCCC[C@H]1C(=O)[O-] ZINC000262690097 655446700 /nfs/dbraw/zinc/44/67/00/655446700.db2.gz VZBZICSMYYVJRX-ZDUSSCGKSA-N -1 0 398.253 2.886 10 0 GFAERM COc1cc(C(=O)N[C@H](CCOC(C)(C)C)C(=O)[O-])sc1Br ZINC000262993402 655448467 /nfs/dbraw/zinc/44/84/67/655448467.db2.gz SXJVQPUNBZWQBR-MRVPVSSYSA-N -1 0 394.287 2.907 10 0 GFAERM CO[C@H](c1ccc(Br)cc1)[C@H](C)NC(=O)N(C)C[C@H](C)C(=O)[O-] ZINC000263263367 655450649 /nfs/dbraw/zinc/45/06/49/655450649.db2.gz QOYUFIFPEPZONN-MJVIPROJSA-N -1 0 387.274 2.887 10 0 GFAERM O=C([O-])Cn1c(=O)n(Cc2ccc(Cl)c(Cl)c2)c(=O)c2ccccc21 ZINC000034293204 203794905 /nfs/dbraw/zinc/79/49/05/203794905.db2.gz BKDOBPYOBVPQNV-UHFFFAOYSA-N -1 0 379.199 2.603 10 0 GFAERM COc1ccc2cc([C@H](C)C(=O)SC[C@H](NC(C)=O)C(=O)[O-])ccc2c1 ZINC000004215339 204033295 /nfs/dbraw/zinc/03/32/95/204033295.db2.gz HDTMMJMHZFBNKY-GTNSWQLSSA-N -1 0 375.446 2.801 10 0 in-man GFAERM CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(Br)cc1Cl)C(=O)[O-] ZINC000020302215 551115541 /nfs/dbraw/zinc/11/55/41/551115541.db2.gz QRMCUJDWBJKWKI-HQJQHLMTSA-N -1 0 384.679 2.880 10 0 GFAERM CC(C)(C)[C@@H](NC(=O)Nc1ccc(I)cc1)C(=O)[O-] ZINC000040545219 551134896 /nfs/dbraw/zinc/13/48/96/551134896.db2.gz HSIDYMBKZRCXMM-JTQLQIEISA-N -1 0 376.194 2.912 10 0 GFAERM O=C([O-])[C@H]1CCC[C@@H](NS(=O)(=O)c2ccc(Br)cc2F)C1 ZINC000161806871 551598965 /nfs/dbraw/zinc/59/89/65/551598965.db2.gz VLDNCNATWRVBKC-WCBMZHEXSA-N -1 0 380.235 2.510 10 0 GFAERM CN(C)C[C@H](NS(=O)(=O)c1ccc(C(=O)[O-])c(Cl)c1)c1ccccc1 ZINC000184889099 552346961 /nfs/dbraw/zinc/34/69/61/552346961.db2.gz WMIPECXDRZFHPF-INIZCTEOSA-N -1 0 382.869 2.619 10 0 GFAERM CO[C@@H](C)CNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 ZINC000189270086 552467585 /nfs/dbraw/zinc/46/75/85/552467585.db2.gz NQLJUQAOSCQVQS-LBPRGKRZSA-N -1 0 382.869 2.906 10 0 GFAERM 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2.679 10 0 GFAERM O=C([N-]S(=O)(=O)c1ccc(Cl)cn1)c1c[nH]nc1-c1cccc(Cl)c1 ZINC000155943388 655088575 /nfs/dbraw/zinc/08/85/75/655088575.db2.gz RHTWFJVEVCJQOE-UHFFFAOYSA-N -1 0 397.243 2.897 10 0 GFAERM C[C@H](NS(=O)(=O)c1cc(C(=O)[O-])c(F)cc1F)c1ccc(F)c(F)c1 ZINC000184877375 655360121 /nfs/dbraw/zinc/36/01/21/655360121.db2.gz CAZQMJGOLKZMGK-ZETCQYMHSA-N -1 0 377.315 2.981 10 0 GFAERM CCCC[C@H](NC(=O)[C@@H]1CCN(c2cccc(Br)c2)C1=O)C(=O)[O-] ZINC000184975162 655361461 /nfs/dbraw/zinc/36/14/61/655361461.db2.gz ONVPURBKRWRIOK-KBPBESRZSA-N -1 0 397.269 2.562 10 0 GFAERM Cc1ccn(C)c1C(=O)[N-]S(=O)(=O)Cc1ccc(C)cc1Br ZINC000190539228 655392883 /nfs/dbraw/zinc/39/28/83/655392883.db2.gz ALXWKJJPGDOHFP-UHFFFAOYSA-N -1 0 385.283 2.664 10 0 GFAERM C[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 ZINC000192280809 655404239 /nfs/dbraw/zinc/40/42/39/655404239.db2.gz OJODPSBLUVOEOS-WCBMZHEXSA-N -1 0 385.791 2.979 10 0 GFAERM CN(C)[C@H](C(=O)N1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1)c1cccc(Cl)c1 ZINC000263065213 655449010 /nfs/dbraw/zinc/44/90/10/655449010.db2.gz VVLSCFFEQMBJOL-UPJWGTAASA-N -1 0 378.778 2.664 10 0 GFAERM CO[C@H](c1ccc(Br)cc1)[C@@H](C)NC(=O)N(C)C[C@H](C)C(=O)[O-] ZINC000263263372 655450727 /nfs/dbraw/zinc/45/07/27/655450727.db2.gz QOYUFIFPEPZONN-WDMOLILDSA-N -1 0 387.274 2.887 10 0 GFAERM Cc1noc(/C=C/c2cccs2)c1S(=O)(=O)N1CCC[C@@H](C(=O)[O-])C1 ZINC000002929138 220584381 /nfs/dbraw/zinc/58/43/81/220584381.db2.gz KCJGVNWEMOBYGU-NNNHXZLVSA-N -1 0 382.463 2.700 10 0 GFAERM COc1ccc(CC2=N[C@H](C(=O)[O-])Cc3cc(OC)c(OC)cc32)cc1OC ZINC000008493522 221042733 /nfs/dbraw/zinc/04/27/33/221042733.db2.gz RLTZWAVMNAUGEF-INIZCTEOSA-N -1 0 385.416 2.762 10 0 GFAERM Cc1sc(-c2noc(C(C)C)n2)cc1S(=O)(=O)N1CCC(C(=O)[O-])CC1 ZINC000032918249 221750035 /nfs/dbraw/zinc/75/00/35/221750035.db2.gz IYTWYGMOLKNMFY-UHFFFAOYSA-N -1 0 399.494 2.715 10 0 GFAERM O=C([O-])Cc1cc(C2CCN(C(=O)c3cc(-n4cccc4)ccc3O)CC2)[nH]n1 ZINC000067513600 222148077 /nfs/dbraw/zinc/14/80/77/222148077.db2.gz GVZBROQTWQHXEI-UHFFFAOYSA-N -1 0 394.431 2.553 10 0 GFAERM O=C([O-])COc1nc(-c2cccnc2)nc2c1CN(Cc1ccccc1)CC2 ZINC000073696579 222270860 /nfs/dbraw/zinc/27/08/60/222270860.db2.gz ROCQGXFCALVGKR-UHFFFAOYSA-N -1 0 376.416 2.560 10 0 GFAERM CCCCC(=O)Nc1cnc(N2CCC[C@H](C(=O)OCC)C2)c(C(=O)[O-])c1 ZINC000064978502 534957407 /nfs/dbraw/zinc/95/74/07/534957407.db2.gz CWDFKXWZGVUUJC-ZDUSSCGKSA-N -1 0 377.441 2.688 10 0 GFAERM COC(=O)C1=C([O-])c2cccc(Br)c2CN1C(=O)OC(C)(C)C ZINC000218404713 553053321 /nfs/dbraw/zinc/05/33/21/553053321.db2.gz UZUQFLUSAQCMSB-LBPRGKRZSA-N -1 0 384.226 2.924 10 0 GFAERM C[C@H](NC(=O)CN1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1)c1ccc(Cl)cc1 ZINC000262692725 553173810 /nfs/dbraw/zinc/17/38/10/553173810.db2.gz AOTNKCOGUMPQEB-ZWKOPEQDSA-N -1 0 378.778 2.712 10 0 GFAERM Cc1nnc2n1C[C@@H](C(=O)[O-])N(Cc1cc(Cl)c(C)cc1Br)C2 ZINC000263523452 553189118 /nfs/dbraw/zinc/18/91/18/553189118.db2.gz SEAMRUGFPKRZTR-ZDUSSCGKSA-N -1 0 399.676 2.780 10 0 GFAERM Cc1cc(S(=O)(=O)N2CCC[C@@H]2CCC(=O)[O-])sc1Br ZINC000313508720 563437729 /nfs/dbraw/zinc/43/77/29/563437729.db2.gz JWLKOLKCXFJJHT-SECBINFHSA-N -1 0 382.301 2.837 10 0 GFAERM CCCN(CCC)S(=O)(=O)Nc1cc(Br)ccc1C(=O)[O-] ZINC000037742599 654616056 /nfs/dbraw/zinc/61/60/56/654616056.db2.gz NXNYAWLWPSLLIN-UHFFFAOYSA-N -1 0 379.276 2.926 10 0 GFAERM C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)Cc2ccc(Cl)cc2Br)O1 ZINC000121952478 654725706 /nfs/dbraw/zinc/72/57/06/654725706.db2.gz MODDFHDWYPORRB-PRHODGIISA-N -1 0 396.690 2.616 10 0 GFAERM O=C([O-])C1CN(C(=O)Nc2ccc(Br)cc2Br)C1 ZINC000091395865 655008801 /nfs/dbraw/zinc/00/88/01/655008801.db2.gz SZGPUNSHFYIEJV-UHFFFAOYSA-N -1 0 378.020 2.760 10 0 GFAERM Cc1cc(C(=O)N2CCS[C@H](C)C2)ccc1[N-]S(=O)(=O)C(F)(F)F ZINC000176226429 655240375 /nfs/dbraw/zinc/24/03/75/655240375.db2.gz FELOOIQTJHCUDL-SNVBAGLBSA-N -1 0 382.429 2.834 10 0 GFAERM COC(=O)N[C@@H](C(=O)[N-]OCc1ccc(F)cc1Br)C(C)C ZINC000186655172 655370643 /nfs/dbraw/zinc/37/06/43/655370643.db2.gz IVCURWHSSLIICU-GFCCVEGCSA-N -1 0 377.210 2.517 10 0 GFAERM CC(C)(C)OCC[C@H](NC(=O)Cc1ccc(F)c(Br)c1)C(=O)[O-] ZINC000262085372 655443896 /nfs/dbraw/zinc/44/38/96/655443896.db2.gz FVLYOHHFDZZOBE-ZDUSSCGKSA-N -1 0 390.249 2.905 10 0 GFAERM CCCC[C@H](NC(=O)c1cc(F)ccc1I)C(=O)[O-] ZINC000262258362 655444794 /nfs/dbraw/zinc/44/47/94/655444794.db2.gz FWPVIHARRUJLRX-NSHDSACASA-N -1 0 379.169 2.804 10 0 GFAERM O=S(=O)([N-]c1nc2ccccc2nc1SCCO)c1cc(F)ccc1F ZINC000006623403 220945706 /nfs/dbraw/zinc/94/57/06/220945706.db2.gz LZTCDERUBDASQW-UHFFFAOYSA-N -1 0 397.428 2.793 10 0 GFAERM CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)n2nc(C(=O)[O-])c3ccccc3c2=O)c1C ZINC000010484095 221103867 /nfs/dbraw/zinc/10/38/67/221103867.db2.gz BHZIEGHSDIIXDQ-LLVKDONJSA-N -1 0 381.388 2.686 10 0 GFAERM COc1ccc(N2C(=O)CCCC2=O)cc1S(=O)(=O)[N-]c1ccc(C)cc1 ZINC000012203473 221167646 /nfs/dbraw/zinc/16/76/46/221167646.db2.gz ZEWRVSJJRQOXQD-UHFFFAOYSA-N -1 0 388.445 2.848 10 0 GFAERM O=C([O-])[C@@H]1C[C@H](NC(=O)OCc2ccccc2)CN1C(=O)OCc1ccccc1 ZINC000039952225 221893865 /nfs/dbraw/zinc/89/38/65/221893865.db2.gz NGLBISVSKIJFNB-ROUUACIJSA-N -1 0 398.415 2.777 10 0 GFAERM CN(C[C@@H]1COCCO1)c1ccc(C(=O)[O-])cc1NC(=O)c1ccccc1F ZINC000064820447 222083227 /nfs/dbraw/zinc/08/32/27/222083227.db2.gz QUTMXTNEIDUDGJ-CQSZACIVSA-N -1 0 388.395 2.628 10 0 GFAERM COC(c1ccccc1)(c1ccccc1)[C@@H](Oc1nc(C)cc(CO)n1)C(=O)[O-] ZINC000065742930 222135713 /nfs/dbraw/zinc/13/57/13/222135713.db2.gz PDUAYPFMBRYSNN-IBGZPJMESA-N -1 0 394.427 2.700 10 0 in-vitro GFAERM Cc1ccc(C)c(N2CCN(c3nc4c(c(OCC(=O)[O-])n3)CCCC4)CC2)c1 ZINC000073709774 222270989 /nfs/dbraw/zinc/27/09/89/222270989.db2.gz DXFOUXJTUGBQRR-UHFFFAOYSA-N -1 0 396.491 2.762 10 0 GFAERM CCOC(=O)C1CCN(c2ncc(NC(=O)c3ccccc3)cc2C(=O)[O-])CC1 ZINC000064978554 535604632 /nfs/dbraw/zinc/60/46/32/535604632.db2.gz ZWSDYRHHKVURID-UHFFFAOYSA-N -1 0 397.431 2.812 10 0 GFAERM O=C([O-])c1nn(CCOc2cccc(Br)c2)c(=O)c2ccccc21 ZINC000003295460 551092695 /nfs/dbraw/zinc/09/26/95/551092695.db2.gz OEDDDFWGVGKMQR-UHFFFAOYSA-N -1 0 389.205 2.936 10 0 GFAERM CC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)cc1 ZINC000262833534 553176798 /nfs/dbraw/zinc/17/67/98/553176798.db2.gz GBLKEMNHIGDVHP-CHWSQXEVSA-N -1 0 379.400 2.868 10 0 GFAERM C[C@@H]1CN(S(=O)(=O)c2cc(Cl)ccc2OCC2CCC2)C[C@H]1C(=O)[O-] ZINC000263196728 553184239 /nfs/dbraw/zinc/18/42/39/553184239.db2.gz WPMHNAAAFWJEID-BXUZGUMPSA-N -1 0 387.885 2.860 10 0 GFAERM O=C([O-])[C@@H]1CCCN(C(=O)N[C@@H]2COc3cc(F)c(Br)cc32)C1 ZINC000263398041 553187587 /nfs/dbraw/zinc/18/75/87/553187587.db2.gz RQBDNKXCFOMEHC-PRHODGIISA-N -1 0 387.205 2.528 10 0 GFAERM CCN1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)c1cccc(C(F)(F)F)c1C ZINC000127035719 654823522 /nfs/dbraw/zinc/82/35/22/654823522.db2.gz LXUZTUARMSMDON-CYBMUJFWSA-N -1 0 378.416 2.693 10 0 GFAERM O=C([O-])[C@H]1CCC[C@@H](NS(=O)(=O)c2ccc(F)cc2Br)C1 ZINC000070556141 654992873 /nfs/dbraw/zinc/99/28/73/654992873.db2.gz DRXKLTXIMZLYES-WCBMZHEXSA-N -1 0 380.235 2.510 10 0 GFAERM O=C([N-]S(=O)(=O)c1cccs1)C1(c2ccccc2Cl)CCOCC1 ZINC000181380158 655336661 /nfs/dbraw/zinc/33/66/61/655336661.db2.gz JLHDBBVGEFJDKU-UHFFFAOYSA-N -1 0 385.894 2.955 10 0 GFAERM C[C@@H](NS(=O)(=O)c1cc(C(=O)[O-])cc(F)c1F)c1ccc(F)c(F)c1 ZINC000184877310 655360095 /nfs/dbraw/zinc/36/00/95/655360095.db2.gz IOTMBZRHRMLKMR-SSDOTTSWSA-N -1 0 377.315 2.981 10 0 GFAERM CCC[C@@H](NC(=O)c1c(C)c2cc(Br)ccc2oc1=O)C(=O)[O-] ZINC000185008102 655361678 /nfs/dbraw/zinc/36/16/78/655361678.db2.gz KKTUOLZWSFBGGU-LLVKDONJSA-N -1 0 382.210 2.847 10 0 GFAERM C[C@@H]1C(=O)NCCCN1Cc1cc(Br)cc(Br)c1[O-] ZINC000189070657 655384336 /nfs/dbraw/zinc/38/43/36/655384336.db2.gz GTGCIXYCKBUZKN-MRVPVSSYSA-N -1 0 392.091 2.628 10 0 GFAERM C[C@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)c1c(Cl)cccc1C(F)(F)F ZINC000192234846 655403799 /nfs/dbraw/zinc/40/37/99/655403799.db2.gz XPEWEUSEJCNZOI-RKDXNWHRSA-N -1 0 385.791 2.979 10 0 GFAERM CCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl)C(=O)[O-] ZINC000236863861 655425033 /nfs/dbraw/zinc/42/50/33/655425033.db2.gz PLCLVLPUUFOPQV-KGLIPLIRSA-N -1 0 387.263 2.968 10 0 GFAERM CCCC[C@@H](NC(=O)c1cc(F)ccc1I)C(=O)[O-] ZINC000262258359 655444769 /nfs/dbraw/zinc/44/47/69/655444769.db2.gz FWPVIHARRUJLRX-LLVKDONJSA-N -1 0 379.169 2.804 10 0 GFAERM CCN1C(=O)N/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)C1=O ZINC000059226939 222056381 /nfs/dbraw/zinc/05/63/81/222056381.db2.gz CDPPNNVWAPRPEN-YBEGLDIGSA-N -1 0 396.399 2.885 10 0 GFAERM O=C(Nc1ccccc1F)c1c(=O)[nH]c2c(cnn2-c2ccc(F)cc2)c1[O-] ZINC000065249952 222115968 /nfs/dbraw/zinc/11/59/68/222115968.db2.gz WVIKSKGXBUVJRW-UHFFFAOYSA-N -1 0 382.326 2.950 10 0 GFAERM C[C@]12CC[C@@H]3c4ccc(OC(=O)CCC(=O)[O-])cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O ZINC000065740764 222135428 /nfs/dbraw/zinc/13/54/28/222135428.db2.gz RRGGODVYWMYRLA-TZVXGSHHSA-N -1 0 388.460 2.645 10 0 in-vitro GFAERM CCc1nc(-c2ccc(C(F)(F)F)cc2)n2c(=O)n(CC(=O)[O-])nc2c1C ZINC000073695211 222271028 /nfs/dbraw/zinc/27/10/28/222271028.db2.gz BUNVTXIJCBYBIE-UHFFFAOYSA-N -1 0 380.326 2.532 10 0 GFAERM O=C([O-])c1nn(CCOc2ccc(Br)cc2)c(=O)c2ccccc21 ZINC000003377116 551093197 /nfs/dbraw/zinc/09/31/97/551093197.db2.gz REBAGNIMJDEQMB-UHFFFAOYSA-N -1 0 389.205 2.936 10 0 GFAERM CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(Br)cc1Cl)C(=O)[O-] ZINC000020302211 551115661 /nfs/dbraw/zinc/11/56/61/551115661.db2.gz QRMCUJDWBJKWKI-RDDDGLTNSA-N -1 0 384.679 2.880 10 0 GFAERM O=C(Nc1cccc(Cl)c1[O-])[C@H]1CCCN1S(=O)(=O)c1ccccc1 ZINC000172109444 551670660 /nfs/dbraw/zinc/67/06/60/551670660.db2.gz UBAPFFQQBNEWLG-OAHLLOKOSA-N -1 0 380.853 2.837 10 0 GFAERM CO[C@@H](C)CNC(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 ZINC000189277126 552467747 /nfs/dbraw/zinc/46/77/47/552467747.db2.gz OVEGWULFCICFEP-LBPRGKRZSA-N -1 0 382.869 2.906 10 0 GFAERM CC(C)(C)OCC[C@H](NC(=O)Cc1ccc(Br)c(F)c1)C(=O)[O-] ZINC000263003939 553180453 /nfs/dbraw/zinc/18/04/53/553180453.db2.gz VNIZYMXKGWWXKI-ZDUSSCGKSA-N -1 0 390.249 2.905 10 0 GFAERM C[C@H](CN(C)C(=O)N[C@@H](C)Cc1ccc(F)c(Br)c1)C(=O)[O-] ZINC000263252719 553184896 /nfs/dbraw/zinc/18/48/96/553184896.db2.gz PDHMTVIFGNAKBL-ZJUUUORDSA-N -1 0 375.238 2.881 10 0 GFAERM Cc1nnc2n1C[C@@H](C(=O)[O-])N(Cc1cc(Br)c(Cl)s1)C2 ZINC000263449928 553187948 /nfs/dbraw/zinc/18/79/48/553187948.db2.gz ACJGHINIMLCLKY-VIFPVBQESA-N -1 0 391.678 2.533 10 0 GFAERM Cc1coc(CC(=O)[O-])c1C(=O)NCCOc1cccc(Br)c1 ZINC000263461568 553187955 /nfs/dbraw/zinc/18/79/55/553187955.db2.gz VTELTBCZHRFBRY-UHFFFAOYSA-N -1 0 382.210 2.786 10 0 GFAERM COc1cccc(F)c1-c1cc(C(=O)[O-])c(=O)n(CC(=O)OC(C)(C)C)c1 ZINC000725262214 570313344 /nfs/dbraw/zinc/31/33/44/570313344.db2.gz FIESXEVJRMXBFS-UHFFFAOYSA-N -1 0 377.368 2.703 10 0 GFAERM Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@H](NC(=O)CC(C)C)C(C)C)cc1Cl ZINC000177635057 655284414 /nfs/dbraw/zinc/28/44/14/655284414.db2.gz JUMYYPLJVCCSHH-INIZCTEOSA-N -1 0 388.917 2.640 10 0 GFAERM CCn1cc(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2c2c(F)cccc2Cl)nc1C ZINC000180193473 655323544 /nfs/dbraw/zinc/32/35/44/655323544.db2.gz SAHVZUREPMDWTJ-GHMZBOCLSA-N -1 0 385.848 2.613 10 0 GFAERM O=C([O-])[C@H](CNC(=O)C1(c2ccc(Br)cc2)CC1)C1CCOCC1 ZINC000262882222 655447642 /nfs/dbraw/zinc/44/76/42/655447642.db2.gz HEHDATDEIIHPDN-OAHLLOKOSA-N -1 0 396.281 2.724 10 0 GFAERM C[C@H](CN(C)C(=O)NC[C@@H]1CCN(c2cccc(Br)c2)C1)C(=O)[O-] ZINC000262979297 655448359 /nfs/dbraw/zinc/44/83/59/655448359.db2.gz KQWXQRTUHVGFBR-OLZOCXBDSA-N -1 0 398.301 2.638 10 0 GFAERM O=C([O-])[C@@H]1CN(Cc2cccc(I)c2)C[C@H]1C(F)(F)F ZINC000263492322 655452178 /nfs/dbraw/zinc/45/21/78/655452178.db2.gz IVRJROMZISXBGO-GHMZBOCLSA-N -1 0 399.150 2.986 10 0 GFAERM CC1(C)S[C@@H]2[C@H](NC(=O)c3ccccc3-c3ccccc3)C(=O)N2[C@H]1C(=O)[O-] ZINC000004217452 203824737 /nfs/dbraw/zinc/82/47/37/203824737.db2.gz BBQSZMJQBZBHAO-JTDSTZFVSA-N -1 0 396.468 2.599 10 0 GFAERM COc1cc2c(cc1OC)[C@H](C(=O)[O-])[C@H](c1ccc(F)c(F)c1)N(C)C2=O ZINC000004563579 204053765 /nfs/dbraw/zinc/05/37/65/204053765.db2.gz QRWODSGHQLFDOO-IRXDYDNUSA-N -1 0 377.343 2.977 10 0 GFAERM CCc1cc(OCC(=O)[O-])nc(N2CCN(c3cc(Cl)ccc3C)CC2)n1 ZINC000073710703 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