smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CCNC(=O)c2c[n-]c3cc(C)ccc3c2=O)cc1OC ZINC000012498557 206291836 /nfs/dbraw/zinc/29/18/36/206291836.db2.gz YPFOBLBHWPEROU-UHFFFAOYSA-N -1 3 366.417 3.239 40 0 FGABHM COc1ccc([C@H]2CC(c3ccccc3)=NN2c2nc([O-])cs2)cc1 ZINC000028295049 493783695 /nfs/dbraw/zinc/78/36/95/493783695.db2.gz CZGCQVKQPNVWSZ-QGZVFWFLSA-N -1 3 351.431 3.476 40 0 FGABHM CS(=O)(=O)[N-]c1ccc(Cl)c(C(=O)N2CCCc3ccccc32)c1 ZINC000030850761 493910202 /nfs/dbraw/zinc/91/02/02/493910202.db2.gz FDZZLVYVBVHROH-UHFFFAOYSA-N -1 3 364.854 3.305 40 0 FGABHM CN1[C@@H]2CC[C@H]1Cc1nc(NC(=O)c3cc(-c4ccco4)[n-]n3)sc12 ZINC000072325647 494152133 /nfs/dbraw/zinc/15/21/33/494152133.db2.gz CCZPKQSSQVKQOC-TVQRCGJNSA-N -1 3 355.423 3.070 40 0 FGABHM CN1[C@@H]2CC[C@H]1Cc1nc(NC(=O)c3cc(-c4ccco4)n[n-]3)sc12 ZINC000072325647 494152134 /nfs/dbraw/zinc/15/21/34/494152134.db2.gz CCZPKQSSQVKQOC-TVQRCGJNSA-N -1 3 355.423 3.070 40 0 FGABHM c1nnc([N-]c2cncc([C@@H]3CCCN3CCc3ccccc3)n2)s1 ZINC000072376240 494160086 /nfs/dbraw/zinc/16/00/86/494160086.db2.gz SQAUNVBEJPLUMM-INIZCTEOSA-N -1 3 352.467 3.451 40 0 FGABHM O=c1cc(-c2cccnc2)nc([C@@H]2CCN(Cc3ccc(F)c(F)c3)C2)[n-]1 ZINC000019340320 494442419 /nfs/dbraw/zinc/44/24/19/494442419.db2.gz VAGBXCDQHNZRLP-OAHLLOKOSA-N -1 3 368.387 3.100 40 0 FGABHM CC(C)[C@H](NC(=O)CC1CCCC1)c1cc(=O)[n-]c(-c2cccnc2)n1 ZINC000019445633 494444597 /nfs/dbraw/zinc/44/45/97/494444597.db2.gz OBUIZQMADYCJMI-IBGZPJMESA-N -1 3 354.454 3.226 40 0 FGABHM O=c1cc([C@@H]2CCN(Cc3ccc(F)c(F)c3)C2)nc(-c2ccccn2)[n-]1 ZINC000019402862 494444958 /nfs/dbraw/zinc/44/49/58/494444958.db2.gz JRJGFFNNKLDWFY-CQSZACIVSA-N -1 3 368.387 3.100 40 0 FGABHM COc1ccc([C@H](C)NC(=O)c2c[n-]c3ccccc3c2=O)cc1OC ZINC000022234050 494517724 /nfs/dbraw/zinc/51/77/24/494517724.db2.gz YOBALSSNHFHOBQ-LBPRGKRZSA-N -1 3 352.390 3.036 40 0 FGABHM CCC[C@H]1[C@H]2C(=O)N(c3ccc(OC)cc3)C([O-])=C2ON1c1ccccc1 ZINC000100840393 495066422 /nfs/dbraw/zinc/06/64/22/495066422.db2.gz PJKMBJVXWCXJEX-OTWHNJEPSA-N -1 3 366.417 3.174 40 0 FGABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C)COc1ccccc1C ZINC000223992385 497045593 /nfs/dbraw/zinc/04/55/93/497045593.db2.gz CPSJZQFJTXOWLP-ZDUSSCGKSA-N -1 3 369.870 3.403 40 0 FGABHM O=S(=O)(Cc1c(F)cccc1Cl)[N-]CCOc1ccc(F)cc1 ZINC000224182344 497048252 /nfs/dbraw/zinc/04/82/52/497048252.db2.gz IWPJKUZLGJTWKD-UHFFFAOYSA-N -1 3 361.797 3.117 40 0 FGABHM Cc1csc([N-]c2nccnc2[C@@H]2CCCN(Cc3cnn(C)c3)C2)n1 ZINC000257214165 497392407 /nfs/dbraw/zinc/39/24/07/497392407.db2.gz CKWJALLVZCLRHM-OAHLLOKOSA-N -1 3 369.498 3.098 40 0 FGABHM Cc1csc([N-]c2nccnc2[C@@H]2CCCN(Cc3cn(C)cn3)C2)n1 ZINC000257253458 497395276 /nfs/dbraw/zinc/39/52/76/497395276.db2.gz JZADSOIQCJEWGG-CQSZACIVSA-N -1 3 369.498 3.098 40 0 FGABHM Cn1ccnc1C[C@@H]1CCN(Cc2ccc(-c3ccccc3C(=O)[O-])o2)C1 ZINC000257318125 497401895 /nfs/dbraw/zinc/40/18/95/497401895.db2.gz VMPPDVMTZJZHSZ-HNNXBMFYSA-N -1 3 365.433 3.443 40 0 FGABHM O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1cc(Cl)ccc1[O-] ZINC000408542182 499591808 /nfs/dbraw/zinc/59/18/08/499591808.db2.gz HKJVLJCAOYRHPA-UHFFFAOYSA-N -1 3 361.810 3.425 40 0 FGABHM Cc1ccccc1OCC(=O)N1NC2=C(CCC[C@H]2C)[C@]1([O-])C(F)(F)F ZINC000409182760 499595884 /nfs/dbraw/zinc/59/58/84/499595884.db2.gz NYAMMERSZXDIQY-XNJGSVPQSA-N -1 3 370.371 3.259 40 0 FGABHM COc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc(Cl)c1[O-] ZINC000409089348 570722195 /nfs/dbraw/zinc/72/21/95/570722195.db2.gz IUZDPOJNRGGJMI-JYRVWZFOSA-N -1 3 350.802 3.280 40 0 FGABHM CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccccc1[O-] ZINC000409412068 570757512 /nfs/dbraw/zinc/75/75/12/570757512.db2.gz QSXRFQXSTMJVFF-UHFFFAOYSA-N -1 3 354.435 3.401 40 0 FGABHM O=S(=O)([N-]CCCc1ccccc1)c1ccc(Br)s1 ZINC000007376151 204295137 /nfs/dbraw/zinc/29/51/37/204295137.db2.gz HPZFYUIMEVQKDC-UHFFFAOYSA-N -1 3 360.298 3.422 40 0 FGABHM O=C(CC1CCCC1)N1CCC[C@H]1c1nc(-c2ccccn2)cc(=O)[n-]1 ZINC000019402457 204682801 /nfs/dbraw/zinc/68/28/01/204682801.db2.gz ILZFLNUPSIUQHR-KRWDZBQOSA-N -1 3 352.438 3.076 40 0 FGABHM COC(=O)CSc1nnc(-c2ccccc2[O-])n1-c1ccc(C)cc1 ZINC000013125697 206301934 /nfs/dbraw/zinc/30/19/34/206301934.db2.gz IJXOWGXMXPGGJG-UHFFFAOYSA-N -1 3 355.419 3.213 40 0 FGABHM CCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)COc2ccc(Cl)c(C)c2)N1 ZINC000000910568 493778216 /nfs/dbraw/zinc/77/82/16/493778216.db2.gz BOGWKWLAIBBACX-AWEZNQCLSA-N -1 3 364.751 3.276 40 0 FGABHM CCCCC1=C[C@]([O-])(C(F)(F)F)N(S(=O)(=O)c2ccc(C)cc2)N1 ZINC000004199206 493869153 /nfs/dbraw/zinc/86/91/53/493869153.db2.gz NMXFCXFOALAATN-AWEZNQCLSA-N -1 3 364.389 3.187 40 0 FGABHM O=c1cc(-c2cccnc2)nc(C2CCN(Cc3ccccc3F)CC2)[n-]1 ZINC000019348911 494442065 /nfs/dbraw/zinc/44/20/65/494442065.db2.gz QBHOFDQLWXBISM-UHFFFAOYSA-N -1 3 364.424 3.351 40 0 FGABHM O=c1cc([C@H]2CCCN(Cc3ccncc3)C2)nc(-c2cccs2)[n-]1 ZINC000019344643 494442450 /nfs/dbraw/zinc/44/24/50/494442450.db2.gz CFQORKXCLMEGQU-HNNXBMFYSA-N -1 3 352.463 3.273 40 0 FGABHM CCOc1ccccc1NC(=O)c1ccc([N-]S(C)(=O)=O)c(Cl)c1 ZINC000020458920 494473607 /nfs/dbraw/zinc/47/36/07/494473607.db2.gz WRRQZWMKAAFYRQ-UHFFFAOYSA-N -1 3 368.842 3.363 40 0 FGABHM COc1ccc(Br)cc1S(=O)(=O)[N-]CC1CCCCC1 ZINC000025427450 494740387 /nfs/dbraw/zinc/74/03/87/494740387.db2.gz DQLYUDJFDXVORV-UHFFFAOYSA-N -1 3 362.289 3.316 40 0 FGABHM Cc1cc(C)c([N-]S(=O)(=O)c2cc3oc(=O)n(C)c3cc2C)c(C)c1 ZINC000223338860 497036771 /nfs/dbraw/zinc/03/67/71/497036771.db2.gz MKQAKGNVVZEPGX-UHFFFAOYSA-N -1 3 360.435 3.166 40 0 FGABHM Cn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccccc1[O-] ZINC000224610322 497051223 /nfs/dbraw/zinc/05/12/23/497051223.db2.gz XZPKLCIJIHVVLH-ROUUACIJSA-N -1 3 350.447 3.303 40 0 FGABHM O=C(c1ccccc1)N1CCC(c2ccnc([N-]c3cnccn3)n2)CC1 ZINC000257205315 497390410 /nfs/dbraw/zinc/39/04/10/497390410.db2.gz AYMKYMQIXROSPA-UHFFFAOYSA-N -1 3 360.421 3.030 40 0 FGABHM O=C([O-])c1ccccc1-n1cc(CN2CCC[C@H](c3ccccn3)C2)cn1 ZINC000257292204 497399734 /nfs/dbraw/zinc/39/97/34/497399734.db2.gz QKLPMWZKJWDLGJ-KRWDZBQOSA-N -1 3 362.433 3.345 40 0 FGABHM Cc1cnc([N-]c2nccnc2[C@@H]2CCCN(Cc3nccn3C)C2)s1 ZINC000257334088 497404227 /nfs/dbraw/zinc/40/42/27/497404227.db2.gz YELPBLNFQVZVEM-CQSZACIVSA-N -1 3 369.498 3.098 40 0 FGABHM C[C@@H]1CC[C@@H]2C(=O)N([N-]C(=O)c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2C1 ZINC000408652081 499593563 /nfs/dbraw/zinc/59/35/63/499593563.db2.gz OERZIUCUJPRNRU-MIMYLULJSA-N -1 3 355.221 3.059 40 0 FGABHM CCOC(=O)COc1ccc(S(=O)(=O)[N-]c2c(C)cccc2C)cc1 ZINC000409112056 570725565 /nfs/dbraw/zinc/72/55/65/570725565.db2.gz ASCKFYDZWPQUON-UHFFFAOYSA-N -1 3 363.435 3.046 40 0 FGABHM COc1ccc(-c2nnc([N-]C(=O)c3c(OC)cccc3OC)o2)cc1 ZINC000004329983 204134442 /nfs/dbraw/zinc/13/44/42/204134442.db2.gz XXLHFGDIFPNVIB-UHFFFAOYSA-N -1 3 355.350 3.015 40 0 FGABHM COc1cc(C)c(S(=O)(=O)[N-]c2ccc(OC)c(OC)c2)c(C)c1 ZINC000047454279 205147222 /nfs/dbraw/zinc/14/72/22/205147222.db2.gz BNSMAHQTDIRECL-UHFFFAOYSA-N -1 3 351.424 3.130 40 0 FGABHM COC(=O)c1cccc([N-]S(=O)(=O)c2cc(C)c(OC)cc2C)c1C ZINC000055583191 205221662 /nfs/dbraw/zinc/22/16/62/205221662.db2.gz JNHSYFSAKRWZHU-UHFFFAOYSA-N -1 3 363.435 3.208 40 0 FGABHM Cc1cc(C)c([C@H](C)NC(=O)c2ccc([N-]S(C)(=O)=O)cc2)cc1C ZINC000223426156 206439834 /nfs/dbraw/zinc/43/98/34/206439834.db2.gz HFPVPFVIGABXJE-HNNXBMFYSA-N -1 3 360.479 3.474 40 0 FGABHM COC(=O)c1ccc(Cl)c([N-]S(=O)(=O)c2ccc(OC)c(C)c2)c1 ZINC000008336421 263354320 /nfs/dbraw/zinc/35/43/20/263354320.db2.gz GLXBVHOJMNMPRE-UHFFFAOYSA-N -1 3 369.826 3.244 40 0 FGABHM Cc1cc2c(nc3s/c(=C\c4cc(Cl)ccc4[O-])c(=O)n23)c(C)c1 ZINC000006202272 493953830 /nfs/dbraw/zinc/95/38/30/493953830.db2.gz RFDSDSUUXXBGAK-NVNXTCNLSA-N -1 3 356.834 3.433 40 0 FGABHM CCOc1ccc(S(=O)(=O)[N-]c2cc(C(=O)OC)ccc2Cl)cc1 ZINC000006963633 493990331 /nfs/dbraw/zinc/99/03/31/493990331.db2.gz HENXJWBUGKHZAW-UHFFFAOYSA-N -1 3 369.826 3.326 40 0 FGABHM CCOc1ccc(CN2CCc3c(nc(N4CCCCC4)[n-]c3=O)C2)cc1 ZINC000072347208 494156072 /nfs/dbraw/zinc/15/60/72/494156072.db2.gz BRZJWQGQTFYDHZ-UHFFFAOYSA-N -1 3 368.481 3.130 40 0 FGABHM Cc1nc2cc([C@@H]3CCN(Cc4cccc(F)c4F)C3)[n-]n2c(=O)c1C ZINC000012255333 494217930 /nfs/dbraw/zinc/21/79/30/494217930.db2.gz SCKZRYZATDYQJR-CYBMUJFWSA-N -1 3 358.392 3.319 40 0 FGABHM COc1ccccc1Cn1c(C)cc([O-])c(C(=O)Nc2ccccc2)c1=O ZINC000016790305 494401486 /nfs/dbraw/zinc/40/14/86/494401486.db2.gz KYIBZWONLCGFEV-UHFFFAOYSA-N -1 3 364.401 3.172 40 0 FGABHM Cc1cccc(CN2CCCC[C@@H]2c2cc(=O)[n-]c(-c3cccnc3)n2)n1 ZINC000019236244 494440054 /nfs/dbraw/zinc/44/00/54/494440054.db2.gz MJZFQPNJCCLTOY-LJQANCHMSA-N -1 3 361.449 3.263 40 0 FGABHM O=c1cc(-c2cccnc2)nc([C@H]2CCN(Cc3ccc(F)c(F)c3)C2)[n-]1 ZINC000019340323 494441743 /nfs/dbraw/zinc/44/17/43/494441743.db2.gz VAGBXCDQHNZRLP-HNNXBMFYSA-N -1 3 368.387 3.100 40 0 FGABHM O=c1cc([C@@H]2CCCN(Cc3cccnc3)C2)nc(-c2cccs2)[n-]1 ZINC000019339058 494442649 /nfs/dbraw/zinc/44/26/49/494442649.db2.gz MEIALXYGMXAQBS-OAHLLOKOSA-N -1 3 352.463 3.273 40 0 FGABHM O=C(Cc1cnc(-c2ccc(Cl)cc2)[n-]c1=O)Nc1ccccc1F ZINC000019937606 494463890 /nfs/dbraw/zinc/46/38/90/494463890.db2.gz RFGMEJLRPBPKKQ-UHFFFAOYSA-N -1 3 357.772 3.411 40 0 FGABHM CCOc1cccc(NC(=O)c2cc([N-]S(C)(=O)=O)ccc2Cl)c1 ZINC000020105737 494466038 /nfs/dbraw/zinc/46/60/38/494466038.db2.gz QWHRTAOEXFCLIO-UHFFFAOYSA-N -1 3 368.842 3.363 40 0 FGABHM O=C(NC[C@H]1CC[C@H](c2ccnc([N-]c3cnccn3)n2)CC1)C1CCC1 ZINC000100707550 495066048 /nfs/dbraw/zinc/06/60/48/495066048.db2.gz SQHOYECHEBFKQV-GASCZTMLSA-N -1 3 366.469 3.200 40 0 FGABHM COCCN(Cc1cc(C)n(C)c1C)C(=O)c1ccc2[n-]c(Cl)nc2c1 ZINC000225985460 497080446 /nfs/dbraw/zinc/08/04/46/497080446.db2.gz XIHAOUCJSVJKQZ-UHFFFAOYSA-N -1 3 374.872 3.460 40 0 FGABHM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1)N1CCCC1 ZINC000408592862 499592727 /nfs/dbraw/zinc/59/27/27/499592727.db2.gz OXWPHXVPXSRZRH-UHFFFAOYSA-N -1 3 363.414 3.254 40 0 FGABHM CC(C)CNC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1 ZINC000408594258 499592802 /nfs/dbraw/zinc/59/28/02/499592802.db2.gz OEIQCZINKKCJNW-UHFFFAOYSA-N -1 3 365.430 3.404 40 0 FGABHM Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2F)cc1C(=O)NC(C)C ZINC000408605042 499592885 /nfs/dbraw/zinc/59/28/85/499592885.db2.gz MMBDYWBWLYHUFV-UHFFFAOYSA-N -1 3 368.405 3.212 40 0 FGABHM CO[C@]1(COc2ccccc2C)CCN(Cc2cccc(C(=O)[O-])c2)C1 ZINC000585277486 507584134 /nfs/dbraw/zinc/58/41/34/507584134.db2.gz VOTGMXIRIGHVRK-OAQYLSRUSA-N -1 3 355.434 3.363 40 0 FGABHM C[C@@H]1CCC2=C(C1)[C@@]([O-])(C(F)(F)F)N(C(=O)COc1ccc(F)cc1)N2 ZINC000409362134 570752983 /nfs/dbraw/zinc/75/29/83/570752983.db2.gz SJGKDQOHMXIDNP-AKWBHNSASA-N -1 3 374.334 3.090 40 0 FGABHM O=C([O-])C1CCN(Cc2c(-c3ccc(F)cc3)nc3sccn23)CC1 ZINC000002528875 204043702 /nfs/dbraw/zinc/04/37/02/204043702.db2.gz FPMDFYVBAKCILL-UHFFFAOYSA-N -1 3 359.426 3.499 40 0 FGABHM O=c1oc2ccccc2c([O-])c1[C@H](c1ccc2c(c1)OCO2)N1CCCC1 ZINC000008655417 204338157 /nfs/dbraw/zinc/33/81/57/204338157.db2.gz VQVBCECEJDOLDU-IBGZPJMESA-N -1 3 365.385 3.413 40 0 FGABHM CCOC(=O)c1cccc([N-]S(=O)(=O)c2ccc(OCC)cc2)c1C ZINC000010112279 206255364 /nfs/dbraw/zinc/25/53/64/206255364.db2.gz MEXDZUNJNBXGSG-UHFFFAOYSA-N -1 3 363.435 3.371 40 0 FGABHM C[C@@H]1CC(=O)c2c[n-]c3nn(-c4nc5ccccc5s4)c(=O)c-3c2C1 ZINC000013639607 206305074 /nfs/dbraw/zinc/30/50/74/206305074.db2.gz GKVKFIYPRKOCCO-VIFPVBQESA-N -1 3 350.403 3.089 40 0 FGABHM O=c1cc([C@H]2CCCN(Cc3ccc(F)cc3)C2)nc(-c2cccnc2)[n-]1 ZINC000072393041 494163215 /nfs/dbraw/zinc/16/32/15/494163215.db2.gz VKIBVPZSHLJXQV-KRWDZBQOSA-N -1 3 364.424 3.351 40 0 FGABHM Cc1cccc(CN2CCCC[C@H]2c2cc(=O)[n-]c(-c3cccnc3)n2)n1 ZINC000019236245 494440060 /nfs/dbraw/zinc/44/00/60/494440060.db2.gz MJZFQPNJCCLTOY-IBGZPJMESA-N -1 3 361.449 3.263 40 0 FGABHM O=c1[n-]c(-c2ccncc2)nc2c1CCN(Cc1ccc(Cl)cc1)C2 ZINC000019334429 494442591 /nfs/dbraw/zinc/44/25/91/494442591.db2.gz IDMMUEBXNGYBFP-UHFFFAOYSA-N -1 3 352.825 3.044 40 0 FGABHM O=c1[n-]c(-c2cccnc2)nc2c1CCN(CC1=Cc3ccccc3OC1)C2 ZINC000019375140 494443595 /nfs/dbraw/zinc/44/35/95/494443595.db2.gz DICVGTNHZQHUTH-UHFFFAOYSA-N -1 3 372.428 3.078 40 0 FGABHM O=S(=O)(Cc1cccc(Cl)c1)[N-]Cc1nc(-c2ccccc2)no1 ZINC000223643031 497041247 /nfs/dbraw/zinc/04/12/47/497041247.db2.gz CCXAHODBNZUPSA-UHFFFAOYSA-N -1 3 363.826 3.010 40 0 FGABHM Cc1csc([N-]c2nccnc2[C@H]2CCCN(Cc3cnn(C)c3)C2)n1 ZINC000257214164 497391918 /nfs/dbraw/zinc/39/19/18/497391918.db2.gz CKWJALLVZCLRHM-HNNXBMFYSA-N -1 3 369.498 3.098 40 0 FGABHM O=C([O-])C1CCN(Cc2c(-c3ccc(F)cc3)nc3ccccn32)CC1 ZINC000002599733 204045438 /nfs/dbraw/zinc/04/54/38/204045438.db2.gz GYMOYBLUHVJMPK-UHFFFAOYSA-N -1 3 353.397 3.437 40 0 FGABHM COc1ccccc1CCC(=O)N1NC2=C(CCCC2)[C@]1([O-])C(F)(F)F ZINC000032100012 493975352 /nfs/dbraw/zinc/97/53/52/493975352.db2.gz YLRZFPOLOGOUSD-GUYCJALGSA-N -1 3 370.371 3.267 40 0 FGABHM Cc1ccccc1NC(=O)C[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000008571322 494097587 /nfs/dbraw/zinc/09/75/87/494097587.db2.gz PEAVUGUJQAJATN-UHFFFAOYSA-N -1 3 373.261 3.219 40 0 FGABHM Cc1csc(Nc2cc([C@H]3CCCCN3CCC(=O)[O-])nc(C)n2)n1 ZINC000072384700 494162175 /nfs/dbraw/zinc/16/21/75/494162175.db2.gz PTJUZPZBNYTURY-CQSZACIVSA-N -1 3 361.471 3.295 40 0 FGABHM O=c1cc([C@@H]2CCCN(Cc3ccccn3)C2)nc(-c2cccs2)[n-]1 ZINC000019401646 494444728 /nfs/dbraw/zinc/44/47/28/494444728.db2.gz JPNJEPMWWBAQOB-CQSZACIVSA-N -1 3 352.463 3.273 40 0 FGABHM O=C(CC1CCCC1)N1CCC[C@@H]1c1nc(-c2ccccn2)cc(=O)[n-]1 ZINC000019402460 494444976 /nfs/dbraw/zinc/44/49/76/494444976.db2.gz ILZFLNUPSIUQHR-QGZVFWFLSA-N -1 3 352.438 3.076 40 0 FGABHM CC(C)[C@@H](NC(=O)c1ccccc1F)c1cc(=O)[n-]c(-c2cccnc2)n1 ZINC000019445651 494445457 /nfs/dbraw/zinc/44/54/57/494445457.db2.gz FPADQKXRFGPQMA-GOSISDBHSA-N -1 3 366.396 3.098 40 0 FGABHM CC(=O)c1cccc(NC(=O)c2ccc([N-]S(C)(=O)=O)c(Cl)c2)c1 ZINC000020107134 494466600 /nfs/dbraw/zinc/46/66/00/494466600.db2.gz HVLDYIJDYASGJZ-UHFFFAOYSA-N -1 3 366.826 3.166 40 0 FGABHM O=S(=O)([N-]CCOc1ccc(F)cc1)c1cc(Cl)ccc1Cl 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CCCCCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)COc2ccccc2)N1 ZINC000006635110 493972125 /nfs/dbraw/zinc/97/21/25/493972125.db2.gz XYFTZZVZQYHGRC-MRXNPFEDSA-N -1 3 358.360 3.485 40 0 FGABHM Cn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccccc1[O-] ZINC000224610187 497050896 /nfs/dbraw/zinc/05/08/96/497050896.db2.gz XZPKLCIJIHVVLH-QZTJIDSGSA-N -1 3 350.447 3.303 40 0 FGABHM CCOC(=O)Nc1cc(S(=O)(=O)[N-]c2ccc(F)cc2)ccc1OC ZINC000408587166 499592572 /nfs/dbraw/zinc/59/25/72/499592572.db2.gz RSKKANNZIFBCFO-UHFFFAOYSA-N -1 3 368.386 3.204 40 0 FGABHM COc1cccc(C(=O)N2NC3=C(CCC[C@H]3C)[C@]2([O-])C(F)(F)F)c1 ZINC000409178857 499595973 /nfs/dbraw/zinc/59/59/73/499595973.db2.gz JAARDUZXQWFCGD-ZXIHIIQKSA-N -1 3 356.344 3.194 40 0 FGABHM COc1cccc(C(=O)N2NC3=C(CCC[C@H]3C)[C@@]2([O-])C(F)(F)F)c1 ZINC000409178853 499595984 /nfs/dbraw/zinc/59/59/84/499595984.db2.gz JAARDUZXQWFCGD-CKUKBARFSA-N -1 3 356.344 3.194 40 0 FGABHM CC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2)C[C@H]1CCCC(=O)[O-] ZINC000257231167 526493691 /nfs/dbraw/zinc/49/36/91/526493691.db2.gz GFPPEJUHGQCSMB-SJORKVTESA-N -1 3 362.470 3.267 40 0 FGABHM CC1=CC[C@]2(C)[C@H](O)C[C@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c2ccc([O-])cc2)C1 ZINC000252516142 210213407 /nfs/dbraw/zinc/21/34/07/210213407.db2.gz QHFATPQTYSUZTN-UWRIJYQHSA-N -1 3 374.477 3.432 40 0 biogenic,in-vitro FGABHM Cc1csc([N-]c2nccnc2[C@@H]2CCCN(Cc3cc[nH]n3)C2)n1 ZINC000257299659 223056550 /nfs/dbraw/zinc/05/65/50/223056550.db2.gz RQZKDRJAXQYHTF-CYBMUJFWSA-N -1 3 355.471 3.088 40 0 FGABHM CCOc1cccc(NC(=O)c2ccc([N-]S(C)(=O)=O)cc2Cl)c1 ZINC000020454649 211281534 /nfs/dbraw/zinc/28/15/34/211281534.db2.gz PJFOIMDAKAALOB-UHFFFAOYSA-N -1 3 368.842 3.363 40 0 FGABHM O=C(NC1CC1)c1ccc([N-]S(=O)(=O)c2ccccc2)c(Cl)c1 ZINC000020110371 211267729 /nfs/dbraw/zinc/26/77/29/211267729.db2.gz HPJBPPLYNNHQHI-UHFFFAOYSA-N -1 3 350.827 3.033 40 0 FGABHM Cc1nc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)cc(=O)[n-]1 ZINC000019285129 211212929 /nfs/dbraw/zinc/21/29/29/211212929.db2.gz YFUNSAVYERWDNO-INIZCTEOSA-N -1 3 368.437 3.368 40 0 FGABHM Cn1c2ccccc2c([O-])c(C(=O)C[C@@H](N)c2ccc(Cl)cc2)c1=O ZINC000104827639 222361348 /nfs/dbraw/zinc/36/13/48/222361348.db2.gz HZMPKVODDKWYIP-CQSZACIVSA-N -1 3 356.809 3.170 40 0 FGABHM COc1ccc(F)cc1S(=O)(=O)[N-]Cc1ccc(OC(C)C)cc1 ZINC000113971246 222503217 /nfs/dbraw/zinc/50/32/17/222503217.db2.gz RUHZUBCMRNZMIP-UHFFFAOYSA-N -1 3 353.415 3.100 40 0 FGABHM COc1ccc(CC(=O)N2NC3=C(C[C@H](C)CC3)[C@@]2([O-])C(F)(F)F)cc1 ZINC000004162613 493866990 /nfs/dbraw/zinc/86/69/90/493866990.db2.gz DACSOWBNMILVGH-JDSLSITLSA-N -1 3 370.371 3.123 40 0 FGABHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)cc1C(C)C ZINC000007360601 494017516 /nfs/dbraw/zinc/01/75/16/494017516.db2.gz MAXKUUMNWVOVBN-UHFFFAOYSA-N -1 3 363.435 3.391 40 0 FGABHM O=C(c1ccc(F)cc1)N1CCC[C@H]1c1ccnc([N-]c2cnccn2)n1 ZINC000072377530 494159671 /nfs/dbraw/zinc/15/96/71/494159671.db2.gz LTMWWCOFTJTJEM-INIZCTEOSA-N -1 3 364.384 3.127 40 0 FGABHM CCc1c(C)nc2cc([C@H]3CCN(Cc4ccccc4F)C3)[n-]n2c1=O ZINC000012276406 494218900 /nfs/dbraw/zinc/21/89/00/494218900.db2.gz WQVOJKLIXNSBRW-HNNXBMFYSA-N -1 3 354.429 3.434 40 0 FGABHM CS(=O)(=O)[N-]c1ccc(C(=O)NCc2ccc3ccccc3c2)cc1 ZINC000045202260 494407242 /nfs/dbraw/zinc/40/72/42/494407242.db2.gz NNBNAPOXQBLAHE-UHFFFAOYSA-N -1 3 354.431 3.141 40 0 FGABHM CC(C)c1ccc(-c2noc(C[N-]S(=O)(=O)c3ccccc3)n2)cc1 ZINC000223579498 497039863 /nfs/dbraw/zinc/03/98/63/497039863.db2.gz VHJVSDNMKOSZBI-UHFFFAOYSA-N -1 3 357.435 3.339 40 0 FGABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](C)COc1ccc(C)cc1 ZINC000224255406 497048106 /nfs/dbraw/zinc/04/81/06/497048106.db2.gz QMTKABKPKZCNDR-CYBMUJFWSA-N -1 3 369.870 3.403 40 0 FGABHM COc1ccc(F)cc1S(=O)(=O)[N-]CCOc1ccc(C)c(Cl)c1 ZINC000224185630 497048762 /nfs/dbraw/zinc/04/87/62/497048762.db2.gz LAXYRGLNAKFRCT-UHFFFAOYSA-N -1 3 373.833 3.153 40 0 FGABHM CO[C@@]1(COc2cccc(C)c2)CCN(Cc2ccc(C(=O)[O-])cc2)C1 ZINC000585276118 507581878 /nfs/dbraw/zinc/58/18/78/507581878.db2.gz JYZPHRDZZIDBGH-NRFANRHFSA-N -1 3 355.434 3.363 40 0 FGABHM CC(C)CC1=C[C@]([O-])(C(F)(F)F)N(C(=O)COc2ccc(F)cc2)N1 ZINC000409354437 570752583 /nfs/dbraw/zinc/75/25/83/570752583.db2.gz FJXJTVRLNBHVGL-HNNXBMFYSA-N -1 3 362.323 3.090 40 0 FGABHM Fc1ccc(CN2CC[C@H](c3ccnc([N-]c4ncccn4)n3)C2)cc1 ZINC000257343494 223073720 /nfs/dbraw/zinc/07/37/20/223073720.db2.gz ZTGHZZQLINVSLE-HNNXBMFYSA-N -1 3 350.401 3.139 40 0 FGABHM O=c1cc(-c2ccccn2)nc([C@H]2CCCN(Cc3cccc(F)c3)C2)[n-]1 ZINC000019402442 211220380 /nfs/dbraw/zinc/22/03/80/211220380.db2.gz WSCVFVLNQQNLMK-INIZCTEOSA-N -1 3 364.424 3.351 40 0 FGABHM O=C(c1ccncc1)N1CCCC[C@@H]1c1nc(-c2ccsc2)cc(=O)[n-]1 ZINC000019404854 211220075 /nfs/dbraw/zinc/22/00/75/211220075.db2.gz HJDTXLIBRKYMPO-MRXNPFEDSA-N -1 3 366.446 3.261 40 0 FGABHM O=C(C1CCCCC1)N1CCC(c2nc(-c3cccnc3)cc(=O)[n-]2)CC1 ZINC000019340337 211215894 /nfs/dbraw/zinc/21/58/94/211215894.db2.gz NSPGKNXWTPZPMS-UHFFFAOYSA-N -1 3 366.465 3.118 40 0 FGABHM COc1ccc(C[C@@H](C(=O)[O-])N2CCN(c3ccccc3)CC2)cc1Cl ZINC000225149596 132284331 /nfs/dbraw/zinc/28/43/31/132284331.db2.gz OQOVAEDJWUFFLO-SFHVURJKSA-N -1 3 374.868 3.167 40 0 FGABHM CNC(=O)c1cc(S(=O)(=O)[N-]c2cc(Cl)ccc2Cl)cs1 ZINC000006681542 493974582 /nfs/dbraw/zinc/97/45/82/493974582.db2.gz LMPVHPYTVIQPRL-UHFFFAOYSA-N -1 3 365.263 3.215 40 0 FGABHM CCn1c(C)cc(CN2CCc3nc(-c4cccnc4)[n-]c(=O)c3C2)c1C ZINC000072339863 494153854 /nfs/dbraw/zinc/15/38/54/494153854.db2.gz ZFOZIOAVIQCQRJ-UHFFFAOYSA-N -1 3 363.465 3.241 40 0 FGABHM COc1ccc(CNc2c(-c3ccc(O)cc3[O-])nc3cnccn32)cc1 ZINC000012113807 494205087 /nfs/dbraw/zinc/20/50/87/494205087.db2.gz FFBQVFDCYMFBPE-UHFFFAOYSA-N -1 3 362.389 3.428 40 0 FGABHM O=C(CSc1n[n-]c(COc2ccccc2)n1)Nc1ccccc1F ZINC000014133611 494304756 /nfs/dbraw/zinc/30/47/56/494304756.db2.gz YLWXWPJPQGMIBN-UHFFFAOYSA-N -1 3 358.398 3.254 40 0 FGABHM CS(=O)(=O)[N-]c1ccc(C(=O)NCc2cccc3ccccc32)cc1 ZINC000074377428 494527219 /nfs/dbraw/zinc/52/72/19/494527219.db2.gz QPYUHANQTULVAX-UHFFFAOYSA-N -1 3 354.431 3.141 40 0 FGABHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C)cc1NC(C)=O ZINC000408558192 499592097 /nfs/dbraw/zinc/59/20/97/499592097.db2.gz PTVLTVPFTZZRLF-UHFFFAOYSA-N -1 3 362.451 3.461 40 0 FGABHM Cc1ccc(CNC(=O)Cc2cnc(-c3ccc(Cl)cc3)[n-]c2=O)cc1 ZINC000019937575 524511627 /nfs/dbraw/zinc/51/16/27/524511627.db2.gz OANKOIVWQUWKQH-UHFFFAOYSA-N -1 3 367.836 3.258 40 0 FGABHM COc1cccc(NC(=O)Cc2cnc(-c3ccc(Cl)cc3)[n-]c2=O)c1 ZINC000019937638 526181619 /nfs/dbraw/zinc/18/16/19/526181619.db2.gz SYUNCYGUSMBZBS-UHFFFAOYSA-N -1 3 369.808 3.280 40 0 FGABHM COc1c2cc(c(OC)c1[O-])Oc1ccc(cc1)CCC(=O)C[C@H](O)/C=C\2 ZINC000514288009 560035660 /nfs/dbraw/zinc/03/56/60/560035660.db2.gz ZTWSXGFXLQEXJQ-QKIRZYONSA-N -1 3 370.401 3.481 40 0 biogenic,in-vitro FGABHM O=C(c1cccnc1)N1CCCC[C@H]1c1nc(-c2ccsc2)cc(=O)[n-]1 ZINC000019337563 211217293 /nfs/dbraw/zinc/21/72/93/211217293.db2.gz PHERIMJAOBNUNE-INIZCTEOSA-N -1 3 366.446 3.261 40 0 FGABHM FC(F)(F)c1[n-]c(=S)ncc1-c1nnnn1-c1ccc(Cl)cc1 ZINC000016429822 211160641 /nfs/dbraw/zinc/16/06/41/211160641.db2.gz XARMGBKCBSUCON-UHFFFAOYSA-N -1 3 358.736 3.454 40 0 FGABHM O=C([N-]n1c(=O)c2ccc(Cl)cc2nc1C1CCC1)c1ccncc1 ZINC000035315598 494074160 /nfs/dbraw/zinc/07/41/60/494074160.db2.gz MGHLZGUDGQRWJZ-UHFFFAOYSA-N -1 3 354.797 3.096 40 0 FGABHM CC1CCN(c2nc3c(c(=O)[n-]2)CCN(Cc2ccccc2Cl)C3)CC1 ZINC000019496965 494446110 /nfs/dbraw/zinc/44/61/10/494446110.db2.gz MQXHNQOPAHSIGY-UHFFFAOYSA-N -1 3 372.900 3.218 40 0 FGABHM Cc1ccc(S(=O)(=O)N2NC(CC(C)C)=C[C@]2([O-])C(F)(F)F)cc1 ZINC000027828227 494887687 /nfs/dbraw/zinc/88/76/87/494887687.db2.gz UJLLFDPBLXGCRS-AWEZNQCLSA-N -1 3 364.389 3.042 40 0 FGABHM COc1ccc(S(=O)(=O)[N-]c2cc(C)cc(C)c2)cc1N1CCCC1=O ZINC000113949735 495339878 /nfs/dbraw/zinc/33/98/78/495339878.db2.gz VDRWNLWXHFSMQK-UHFFFAOYSA-N -1 3 374.462 3.240 40 0 FGABHM COC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccc(N3CCCC3)cc2)c1 ZINC000224936122 497054681 /nfs/dbraw/zinc/05/46/81/497054681.db2.gz OXAXKUGIIHTPKS-UHFFFAOYSA-N -1 3 374.462 3.183 40 0 FGABHM Cc1ccc2n1-c1ccccc1CN=C2C[N-]S(=O)(=O)c1cccs1 ZINC000225376940 497060533 /nfs/dbraw/zinc/06/05/33/497060533.db2.gz CXKVYXXDOIGOBV-UHFFFAOYSA-N -1 3 371.487 3.128 40 0 FGABHM CCCCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)COc2ccc(OC)cc2)N1 ZINC000409365379 570752911 /nfs/dbraw/zinc/75/29/11/570752911.db2.gz ZAVXVXPTIPUHGZ-MRXNPFEDSA-N -1 3 374.359 3.103 40 0 FGABHM CCCCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)COc2ccc(F)cc2)N1 ZINC000409361030 570753308 /nfs/dbraw/zinc/75/33/08/570753308.db2.gz PTESYZKNECNDHM-HNNXBMFYSA-N -1 3 362.323 3.234 40 0 FGABHM CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3[O-])o2)cc1 ZINC000000850116 219331216 /nfs/dbraw/zinc/33/12/16/219331216.db2.gz NXEFLOHKHTVFIJ-UHFFFAOYSA-N -1 3 369.402 3.376 40 0 FGABHM Cc1ccccc1OCC[N-]S(=O)(=O)Cc1c(F)cccc1Cl ZINC000224181236 222808940 /nfs/dbraw/zinc/80/89/40/222808940.db2.gz VLDIIFIDSKRJPV-UHFFFAOYSA-N -1 3 357.834 3.286 40 0 FGABHM Cc1cccc(OCC[N-]S(=O)(=O)Cc2c(F)cccc2Cl)c1 ZINC000224181090 222808614 /nfs/dbraw/zinc/80/86/14/222808614.db2.gz IUDDADNUWIPNMU-UHFFFAOYSA-N -1 3 357.834 3.286 40 0 FGABHM Cc1cnc([N-]c2nccnc2[C@H]2CCCN(Cc3ccnn3C)C2)s1 ZINC000257242579 223034276 /nfs/dbraw/zinc/03/42/76/223034276.db2.gz IDENGWZFBVMIJM-AWEZNQCLSA-N -1 3 369.498 3.098 40 0 FGABHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)COc3ccccc3Cl)c2)n1 ZINC000047318018 211850808 /nfs/dbraw/zinc/85/08/08/211850808.db2.gz YFMIMNYYAUMKAX-UHFFFAOYSA-N -1 3 369.808 3.416 40 0 FGABHM Cc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1C(=O)NC(C)C ZINC000017301140 220211365 /nfs/dbraw/zinc/21/13/65/220211365.db2.gz WMIWKJDJXMQHED-UHFFFAOYSA-N -1 3 350.415 3.073 40 0 FGABHM CCOc1ccccc1NC(=O)c1cc([N-]S(C)(=O)=O)ccc1Cl ZINC000020104271 211267745 /nfs/dbraw/zinc/26/77/45/211267745.db2.gz DBXBVQZXINTQGM-UHFFFAOYSA-N -1 3 368.842 3.363 40 0 FGABHM Cc1nc(C)c(CC(=O)Nc2ccc(OCc3ccccc3)cc2)c(=O)[n-]1 ZINC000019937446 211263406 /nfs/dbraw/zinc/26/34/06/211263406.db2.gz VEBYTFNDHHOKNQ-UHFFFAOYSA-N -1 3 363.417 3.147 40 0 FGABHM COc1ccccc1-c1nnc([N-]C(=O)c2c(OC)cccc2OC)o1 ZINC000004329801 493873588 /nfs/dbraw/zinc/87/35/88/493873588.db2.gz TYWALXMPWJFCAY-UHFFFAOYSA-N -1 3 355.350 3.015 40 0 FGABHM CCOc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)cc1 ZINC000004884462 493898402 /nfs/dbraw/zinc/89/84/02/493898402.db2.gz IUNHYJBDEIUCSG-UHFFFAOYSA-N -1 3 374.462 3.185 40 0 FGABHM COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C)cc1NC(C)=O ZINC000005126469 493914521 /nfs/dbraw/zinc/91/45/21/493914521.db2.gz QVRBBWBCGXASHE-UHFFFAOYSA-N -1 3 368.842 3.416 40 0 FGABHM COc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CCCC3=O)cc2)cc1C ZINC000005329234 493926293 /nfs/dbraw/zinc/92/62/93/493926293.db2.gz KTRXIBGDVSOCKL-UHFFFAOYSA-N -1 3 374.462 3.240 40 0 FGABHM Cc1cc(S(=O)(=O)[N-]C(C)C)c(Br)cc1Br ZINC000054362952 494225755 /nfs/dbraw/zinc/22/57/55/494225755.db2.gz NVSINOMWRKYOME-UHFFFAOYSA-N -1 3 371.094 3.207 40 0 FGABHM CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1Cl ZINC000216243522 496988326 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FGABHM CC(C)=CCOc1cc([O-])c2c(c1)O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O ZINC000014728270 220130729 /nfs/dbraw/zinc/13/07/29/220130729.db2.gz CITFYDYEWQIEPX-VQTJNVASSA-N -1 3 356.374 3.120 40 0 biogenic,in-vitro FGABHM Cc1cc(C(=O)N2CCC(c3nc(-c4ccsc4)cc(=O)[n-]3)CC2)on1 ZINC000019119744 220235227 /nfs/dbraw/zinc/23/52/27/220235227.db2.gz FZJBPGINYYQJGO-UHFFFAOYSA-N -1 3 370.434 3.227 40 0 FGABHM Cc1ccccc1CC(=O)N1CCC[C@@H]1c1nc(-c2cccnc2)cc(=O)[n-]1 ZINC000019237061 220243432 /nfs/dbraw/zinc/24/34/32/220243432.db2.gz YJNRKGCUMQJTTP-LJQANCHMSA-N -1 3 374.444 3.047 40 0 FGABHM C[C@@H](Cn1cc(Cl)cn1)c1cc(=O)[n-]c(NCc2cccc(F)c2)n1 ZINC000019457517 220257603 /nfs/dbraw/zinc/25/76/03/220257603.db2.gz BZQCIJAUFHUMBX-NSHDSACASA-N -1 3 361.808 3.175 40 0 FGABHM CCc1ccc([N-]S(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)cc1 ZINC000030751459 220625651 /nfs/dbraw/zinc/62/56/51/220625651.db2.gz DYUYUEUMQAXOAT-UHFFFAOYSA-N -1 3 358.463 3.485 40 0 FGABHM Cc1cc2nc3c(c(=O)n2[n-]1)CCN(Cc1cccc(OC(C)C)c1)CC3 ZINC000100775120 222252879 /nfs/dbraw/zinc/25/28/79/222252879.db2.gz IXBPDMHLUZOHAC-UHFFFAOYSA-N -1 3 366.465 3.131 40 0 FGABHM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N(C)C)cc2Cl)cc1 ZINC000020450353 263380959 /nfs/dbraw/zinc/38/09/59/263380959.db2.gz NHKIRNWSJZRBDF-UHFFFAOYSA-N -1 3 352.843 3.151 40 0 FGABHM Fc1ccc(CN2CCC[C@H]2c2ccnc([N-]c3cnccn3)n2)cc1 ZINC000072377419 494159461 /nfs/dbraw/zinc/15/94/61/494159461.db2.gz UVHUQHSIVYTNGW-KRWDZBQOSA-N -1 3 350.401 3.486 40 0 FGABHM CSc1ncc(C(=O)[N-]c2nnc(Cc3cccc(F)c3)s2)cn1 ZINC000012193499 494212689 /nfs/dbraw/zinc/21/26/89/494212689.db2.gz IFLBECOJMNDGEL-UHFFFAOYSA-N -1 3 361.427 3.032 40 0 FGABHM COc1cccc(OC)c1C(=O)Nc1cccc(-c2nc(C)cc(=O)[n-]2)c1 ZINC000126117249 494641583 /nfs/dbraw/zinc/64/15/83/494641583.db2.gz KQZSORPZIDZXTQ-UHFFFAOYSA-N -1 3 365.389 3.015 40 0 FGABHM CCOC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2F)cc1 ZINC000408555112 499592193 /nfs/dbraw/zinc/59/21/93/499592193.db2.gz DORARSXMZLSUOS-UHFFFAOYSA-N -1 3 356.350 3.334 40 0 FGABHM Cc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2Cl)cc1C(N)=O ZINC000408551782 499592197 /nfs/dbraw/zinc/59/21/97/499592197.db2.gz MNZLTLWSPLOAMA-UHFFFAOYSA-N -1 3 359.234 3.202 40 0 FGABHM O=C1c2ccccc2N(Cc2nc(=O)c3c4c(sc3[n-]2)CCCC4)C1=O ZINC000408582386 499592479 /nfs/dbraw/zinc/59/24/79/499592479.db2.gz NOCBQQAUSJYWOO-UHFFFAOYSA-N -1 3 365.414 3.005 40 0 FGABHM COc1ccc(-c2n[nH]c3c2CCN(C(=O)c2ccc([O-])cc2)CC3)cc1 ZINC000585110301 507574216 /nfs/dbraw/zinc/57/42/16/507574216.db2.gz BUFMYIWYJRGKBJ-UHFFFAOYSA-N -1 3 363.417 3.032 40 0 FGABHM CO[C@]1(COc2cccc(C)c2)CCN(Cc2ccc(C(=O)[O-])cc2)C1 ZINC000585276122 507581479 /nfs/dbraw/zinc/58/14/79/507581479.db2.gz JYZPHRDZZIDBGH-OAQYLSRUSA-N -1 3 355.434 3.363 40 0 FGABHM Cc1cnc([N-]c2nccnc2[C@@H]2CCCN(Cc3cc[nH]n3)C2)s1 ZINC000257213764 223021859 /nfs/dbraw/zinc/02/18/59/223021859.db2.gz CIZRYPKEXOPVSF-CYBMUJFWSA-N -1 3 355.471 3.088 40 0 FGABHM Cc1cnc([N-]c2nccnc2[C@@H]2CCCN(Cc3ccnn3C)C2)s1 ZINC000257242580 223034382 /nfs/dbraw/zinc/03/43/82/223034382.db2.gz IDENGWZFBVMIJM-CQSZACIVSA-N -1 3 369.498 3.098 40 0 FGABHM Cc1cccc(C[C@@H]2CCCN(Cc3ccccc3OCC(=O)[O-])C2)n1 ZINC000257276578 223047135 /nfs/dbraw/zinc/04/71/35/223047135.db2.gz NUJCBNZKTQXMMD-KRWDZBQOSA-N -1 3 354.450 3.308 40 0 FGABHM CSCC[C@@H](NC(=O)C(C)(C)C)c1cc(=O)[n-]c(-c2cccnc2)n1 ZINC000019081767 220235624 /nfs/dbraw/zinc/23/56/24/220235624.db2.gz CMHAUADXLMTCIE-CYBMUJFWSA-N -1 3 360.483 3.201 40 0 FGABHM O=c1cc(-c2ccncc2)nc([C@H]2CCN(Cc3cccc(F)c3F)C2)[n-]1 ZINC000019292699 220247295 /nfs/dbraw/zinc/24/72/95/220247295.db2.gz MAAKOQBHIIEENQ-HNNXBMFYSA-N -1 3 368.387 3.100 40 0 FGABHM COC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(N3CCCCC3)cc2)c1 ZINC000120279400 132248525 /nfs/dbraw/zinc/24/85/25/132248525.db2.gz HQTINKPSODSTRG-UHFFFAOYSA-N -1 3 374.462 3.264 40 0 FGABHM Cc1csc([N-]c2nccnc2[C@H]2CCCN(c3ccnc(C)n3)C2)n1 ZINC000257250915 132295368 /nfs/dbraw/zinc/29/53/68/132295368.db2.gz JONUHGHMBBWCLT-AWEZNQCLSA-N -1 3 367.482 3.468 40 0 FGABHM Cn1c2ccccc2c([O-])c(C(=O)C[C@H](N)c2ccc(Cl)cc2)c1=O ZINC000104827636 222360804 /nfs/dbraw/zinc/36/08/04/222360804.db2.gz HZMPKVODDKWYIP-AWEZNQCLSA-N -1 3 356.809 3.170 40 0 FGABHM CCC(=O)Nc1cc(S(=O)(=O)[N-]c2ccc(F)cc2F)ccc1OC ZINC000408698495 263484662 /nfs/dbraw/zinc/48/46/62/263484662.db2.gz QGTORAZOBNDMOZ-UHFFFAOYSA-N -1 3 370.377 3.123 40 0 FGABHM Cc1ccccc1OCC(=O)N1NC2=C(C[C@H](C)CC2)[C@@]1([O-])C(F)(F)F ZINC000004321066 493872146 /nfs/dbraw/zinc/87/21/46/493872146.db2.gz VWGIIEAFHBXIDR-BTJLNZGRSA-N -1 3 370.371 3.259 40 0 FGABHM Cc1ccc([N-]S(=O)(=O)c2ccc(F)cc2C)cc1N1CCCC1=O ZINC000005329615 493926001 /nfs/dbraw/zinc/92/60/01/493926001.db2.gz LVWCBCWGXZLDIJ-UHFFFAOYSA-N -1 3 362.426 3.370 40 0 FGABHM CCCCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccc(OC)c(OC)c2)N1 ZINC000006655638 493972846 /nfs/dbraw/zinc/97/28/46/493972846.db2.gz VVHLDGOREPCCAZ-INIZCTEOSA-N -1 3 374.359 3.347 40 0 FGABHM COc1ccccc1CCC(=O)N1NC2=C(CCCC2)[C@]1([O-])C(F)(F)F ZINC000032100014 493975048 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COc1ccccc1NC(=N)Nc1nc(C)c(Cc2ccccc2)c(=O)[n-]1 ZINC000017074746 494407946 /nfs/dbraw/zinc/40/79/46/494407946.db2.gz MDCANBCDYSOEGN-UHFFFAOYSA-N -1 3 363.421 3.136 40 0 FGABHM CCOc1ccc([C@@H](N)c2nc(-c3ccccc3[O-])n[nH]2)cc1OCC ZINC000095534511 494989079 /nfs/dbraw/zinc/98/90/79/494989079.db2.gz VYQQVYXRBRGRDF-QGZVFWFLSA-N -1 3 354.410 3.023 40 0 FGABHM O=S(=O)(Cc1c(F)cccc1Cl)[N-]CCOCc1ccccc1 ZINC000224181525 497048177 /nfs/dbraw/zinc/04/81/77/497048177.db2.gz DKEUTTGQRKDUOW-UHFFFAOYSA-N -1 3 357.834 3.115 40 0 FGABHM COc1ccc(Cl)cc1S(=O)(=O)[N-]CCCOC1CCCCC1 ZINC000225406095 497061964 /nfs/dbraw/zinc/06/19/64/497061964.db2.gz XHEDSCVWQVPKEG-UHFFFAOYSA-N -1 3 361.891 3.366 40 0 FGABHM CCCn1nnc([N-]C(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)n1 ZINC000408629196 499593375 /nfs/dbraw/zinc/59/33/75/499593375.db2.gz PIQZOKZRNRCMOZ-UHFFFAOYSA-N -1 3 366.208 3.324 40 0 FGABHM CO[C@]1(COc2ccc(F)cc2)CCN(Cc2cccc(C(=O)[O-])c2)C1 ZINC000585277962 507583599 /nfs/dbraw/zinc/58/35/99/507583599.db2.gz YLNVXDQZOIQNEX-HXUWFJFHSA-N -1 3 359.397 3.194 40 0 FGABHM CO[C@@]1(COc2ccc(C)cc2)CCN(Cc2ccc(C(=O)[O-])cc2)C1 ZINC000585276888 507584701 /nfs/dbraw/zinc/58/47/01/507584701.db2.gz PQLDWKZAZDAXMD-NRFANRHFSA-N -1 3 355.434 3.363 40 0 FGABHM Cc1cc(C(=O)N2C[C@@H]3CC[C@H](Oc4ccc(Cl)cc4)[C@@H]3C2)[n-]c(=O)n1 ZINC000257231143 223029502 /nfs/dbraw/zinc/02/95/02/223029502.db2.gz GFLMONPVUJDGBZ-MJEQTWJJSA-N -1 3 373.840 3.074 40 0 FGABHM Cc1csc([N-]c2nccnc2[C@@H]2CCCN(Cc3c[nH]cn3)C2)n1 ZINC000257301807 223057921 /nfs/dbraw/zinc/05/79/21/223057921.db2.gz RZZDUPZLVLOIKY-CYBMUJFWSA-N -1 3 355.471 3.088 40 0 FGABHM O=c1cc(-c2ccccn2)nc([C@@H]2CCCN(Cc3ccccc3F)C2)[n-]1 ZINC000019349021 220253842 /nfs/dbraw/zinc/25/38/42/220253842.db2.gz FOUBADLFUPNBHV-MRXNPFEDSA-N -1 3 364.424 3.351 40 0 FGABHM COc1ccccc1CNc1nc([C@H](C)Cn2cc(Cl)cn2)cc(=O)[n-]1 ZINC000019457526 220257153 /nfs/dbraw/zinc/25/71/53/220257153.db2.gz GAXMKRSRGGAEQK-GFCCVEGCSA-N -1 3 373.844 3.044 40 0 FGABHM Cc1ncoc1C(=O)N1CCCC[C@@H]1c1nc(-c2ccsc2)cc(=O)[n-]1 ZINC000019559572 220270962 /nfs/dbraw/zinc/27/09/62/220270962.db2.gz AMCBDBWKOKAWSX-CQSZACIVSA-N -1 3 370.434 3.162 40 0 FGABHM Cc1cc(CN2CCc3c(=O)[n-]c(-c4cccnc4)nc3C2)c(C)s1 ZINC000019567979 220273595 /nfs/dbraw/zinc/27/35/95/220273595.db2.gz CDZMDMCEISDSBQ-UHFFFAOYSA-N -1 3 352.463 3.481 40 0 FGABHM COc1cc(OC)c2c(c1)oc(-c1ccc(OC)c(OC)c1)c([O-])c2=O ZINC000001674568 493798021 /nfs/dbraw/zinc/79/80/21/493798021.db2.gz AAASNKNLMQBKFV-UHFFFAOYSA-N -1 3 358.346 3.200 40 0 in-vitro FGABHM COC(=O)CSc1nnc(-c2ccccc2[O-])n1CCc1ccccc1 ZINC000004167669 493867602 /nfs/dbraw/zinc/86/76/02/493867602.db2.gz WNXJWJFGPRTBBR-UHFFFAOYSA-N -1 3 369.446 3.159 40 0 FGABHM CC(C)c1nc2c(nnn2C[C@@H]2CCCN(Cc3ccsc3)C2)c(=O)[n-]1 ZINC000012220510 494214957 /nfs/dbraw/zinc/21/49/57/494214957.db2.gz KQFIEGIHAKPADE-CYBMUJFWSA-N -1 3 372.498 3.024 40 0 FGABHM CCc1cc(S(=O)(=O)[N-]c2cccc(C(=O)OC)c2C)ccc1OC ZINC000223683429 497041910 /nfs/dbraw/zinc/04/19/10/497041910.db2.gz USNWMPJGCNRECP-UHFFFAOYSA-N -1 3 363.435 3.153 40 0 FGABHM Cc1noc(C)c1S(=O)(=O)[N-]CCSCc1cccc(Cl)c1 ZINC000225816993 497076169 /nfs/dbraw/zinc/07/61/69/497076169.db2.gz CZABWJBGCMTSFX-UHFFFAOYSA-N -1 3 360.888 3.157 40 0 FGABHM COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ncccc1[O-] ZINC000408621569 499593008 /nfs/dbraw/zinc/59/30/08/499593008.db2.gz MTHMENQOVUXUNH-UHFFFAOYSA-N -1 3 372.233 3.229 40 0 FGABHM Cc1ccccc1OCC(=O)N1NC2=C(C[C@H](C)CC2)[C@]1([O-])C(F)(F)F ZINC000000793147 219321230 /nfs/dbraw/zinc/32/12/30/219321230.db2.gz VWGIIEAFHBXIDR-ZUCKAHLUSA-N -1 3 370.371 3.259 40 0 FGABHM Cn1cc(Cc2cc(=O)[n-]c(-c3ccncc3)n2)c(-c2ccc(F)cc2)n1 ZINC000257256115 223040507 /nfs/dbraw/zinc/04/05/07/223040507.db2.gz KKDONRJGVHWOCE-UHFFFAOYSA-N -1 3 361.380 3.375 40 0 FGABHM O=C([O-])c1ccccc1-c1ccc(CN2CC[C@@H](Cc3ncccn3)C2)o1 ZINC000257336424 223070726 /nfs/dbraw/zinc/07/07/26/223070726.db2.gz YOIDFQXVBRHECR-HNNXBMFYSA-N -1 3 363.417 3.499 40 0 FGABHM O=C(NCc1ccco1)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000014048688 220104084 /nfs/dbraw/zinc/10/40/84/220104084.db2.gz NWJOOYMZJIEYQX-UHFFFAOYSA-N -1 3 374.393 3.150 40 0 FGABHM Cc1ccc(CNc2nc(CCn3ncc4c3CCCC4)cc(=O)[n-]2)cc1 ZINC000019210438 220239449 /nfs/dbraw/zinc/23/94/49/220239449.db2.gz KDHMXVVFCOWUGZ-UHFFFAOYSA-N -1 3 363.465 3.008 40 0 FGABHM Cc1nc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)cc(=O)[n-]1 ZINC000019285128 220243108 /nfs/dbraw/zinc/24/31/08/220243108.db2.gz YFUNSAVYERWDNO-MRXNPFEDSA-N -1 3 368.437 3.368 40 0 FGABHM O=c1cc(-c2cccnc2)nc([C@@H]2CCN(Cc3cccc(F)c3F)C2)[n-]1 ZINC000019292694 220247042 /nfs/dbraw/zinc/24/70/42/220247042.db2.gz CCWSZIMAPXLBSR-OAHLLOKOSA-N -1 3 368.387 3.100 40 0 FGABHM O=C1C[C@@H](c2cc(=O)[n-]c(NCc3cccs3)n2)CN1C1CCCCC1 ZINC000019343761 220250831 /nfs/dbraw/zinc/25/08/31/220250831.db2.gz ILNNNUJQWHPCHY-CYBMUJFWSA-N -1 3 372.494 3.092 40 0 FGABHM O=C([N-]c1nccs1)c1cc(C2CCN(C(=O)C3CCCC3)CC2)no1 ZINC000019406353 220254944 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CCOC(=O)c1cccc([N-]S(=O)(=O)Cc2ccccc2Cl)c1 ZINC000006023956 263344022 /nfs/dbraw/zinc/34/40/22/263344022.db2.gz LGJYZKYEQHLRFP-UHFFFAOYSA-N -1 3 353.827 3.459 40 0 FGABHM COc1ccccc1CCC(=O)N1NC2=C(CCCC2)[C@@]1([O-])C(F)(F)F ZINC000032100009 493974677 /nfs/dbraw/zinc/97/46/77/493974677.db2.gz YLRZFPOLOGOUSD-SUMWQHHRSA-N -1 3 370.371 3.267 40 0 FGABHM COc1ccc(CN2CCC[C@@H]2c2ccnc([N-]c3cnccn3)n2)cc1 ZINC000072377440 494159761 /nfs/dbraw/zinc/15/97/61/494159761.db2.gz FAQISDHPJNTDTR-GOSISDBHSA-N -1 3 362.437 3.356 40 0 FGABHM O=c1cc([C@@H]2CCCN(Cc3ccsc3)C2)nc(-c2cccnc2)[n-]1 ZINC000072393084 494163050 /nfs/dbraw/zinc/16/30/50/494163050.db2.gz IOLBLEZOBLKVAP-MRXNPFEDSA-N -1 3 352.463 3.273 40 0 FGABHM COc1ccc(CN2CC[C@H](c3cc4nc(C)c(C)c(=O)n4[n-]3)C2)c(F)c1 ZINC000012746233 494253932 /nfs/dbraw/zinc/25/39/32/494253932.db2.gz RTXCUBDYOOMDPG-HNNXBMFYSA-N -1 3 370.428 3.189 40 0 FGABHM CC(C)[C@@H](NC(=O)c1ccccc1F)c1cc(=O)[n-]c(-c2ccncc2)n1 ZINC000019445743 494445056 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COc1ccc(S(=O)(=O)[N-]c2c(C)cccc2C)cc1N1CCCC1=O ZINC000044880292 205113125 /nfs/dbraw/zinc/11/31/25/205113125.db2.gz YZKVICFXQBJYEF-UHFFFAOYSA-N -1 3 374.462 3.240 40 0 FGABHM Cc1ccc(OCC(=O)N2NC(C(C)C)=C[C@]2([O-])C(F)(F)F)cc1C ZINC000000793142 206132966 /nfs/dbraw/zinc/13/29/66/206132966.db2.gz IZPFMGQULRKEEW-INIZCTEOSA-N -1 3 358.360 3.177 40 0 FGABHM C[C@H]1CC(=O)c2c[n-]c3nn(-c4nc5ccccc5s4)c(=O)c-3c2C1 ZINC000013639609 206304115 /nfs/dbraw/zinc/30/41/15/206304115.db2.gz GKVKFIYPRKOCCO-SECBINFHSA-N -1 3 350.403 3.089 40 0 FGABHM CC[C@@H](C)OC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Cl)c([O-])c(OC)c1 ZINC000000716211 493770099 /nfs/dbraw/zinc/77/00/99/493770099.db2.gz AUHUZAZTGYINRG-XLKFXECMSA-N -1 3 368.817 3.024 40 0 FGABHM CSc1cccc(NC(=O)c2ccc([N-]S(C)(=O)=O)c(C)c2)c1 ZINC000010365265 494151449 /nfs/dbraw/zinc/15/14/49/494151449.db2.gz QUGKTKDNDHNDPR-UHFFFAOYSA-N -1 3 350.465 3.341 40 0 FGABHM O=c1[n-]c(-c2ccccn2)nc2c1CN(Cc1ccc(Cl)cc1)CC2 ZINC000019403168 494445269 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O=c1cc([C@H]2CCCN(Cc3cccnc3)C2)nc(-c2cccs2)[n-]1 ZINC000019339062 494441715 /nfs/dbraw/zinc/44/17/15/494441715.db2.gz MEIALXYGMXAQBS-HNNXBMFYSA-N -1 3 352.463 3.273 40 0 FGABHM O=c1[n-]c(-c2ccccn2)nc2c1CN(Cc1cccc(Cl)c1)CC2 ZINC000019403173 494445355 /nfs/dbraw/zinc/44/53/55/494445355.db2.gz HXCSBOKLKUDDOA-UHFFFAOYSA-N -1 3 352.825 3.044 40 0 FGABHM CCOc1ccc(CN2CCC[C@H](c3nc(C)c(C)c(=O)[n-]3)C2)cc1OC ZINC000019533816 494449124 /nfs/dbraw/zinc/44/91/24/494449124.db2.gz QBDMHTTZECGOOW-KRWDZBQOSA-N -1 3 371.481 3.174 40 0 FGABHM Cc1nc(C)c(S(=O)(=O)[N-]CCc2ccc(C(F)(F)F)cc2)s1 ZINC000019715988 494457189 /nfs/dbraw/zinc/45/71/89/494457189.db2.gz CDMQPDSQTCURHA-UHFFFAOYSA-N -1 3 364.414 3.300 40 0 FGABHM COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCC3)cc2)cc1F ZINC000224923243 497053964 /nfs/dbraw/zinc/05/39/64/497053964.db2.gz HRCIRDDFULDLOB-UHFFFAOYSA-N -1 3 350.415 3.235 40 0 FGABHM Cc1c[nH]c(-c2cncc([C@H]3CCCN3Cc3ccccc3C(=O)[O-])n2)n1 ZINC000257281099 497397669 /nfs/dbraw/zinc/39/76/69/497397669.db2.gz 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C[C@H]1Cc2ccccc2N1C(=O)c1cc([N-]S(C)(=O)=O)ccc1Cl ZINC000044904440 494386990 /nfs/dbraw/zinc/38/69/90/494386990.db2.gz VCFJGHOXNBOFJN-NSHDSACASA-N -1 3 364.854 3.303 40 0 FGABHM CC(C)NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)c(Cl)c1 ZINC000044945921 494389262 /nfs/dbraw/zinc/38/92/62/494389262.db2.gz YRSGJFXGHCNPRY-UHFFFAOYSA-N -1 3 352.843 3.279 40 0 FGABHM Cc1ccc(C(=O)NC(=S)N=c2[nH]c3ccc([O-])cc3s2)cc1C ZINC000017073798 494406656 /nfs/dbraw/zinc/40/66/56/494406656.db2.gz VBQRKFWMRIJFTF-UHFFFAOYSA-N -1 3 357.460 3.167 40 0 FGABHM CC(C)C1=C[C@]([O-])(C(F)(F)F)N(C(=O)CSCc2ccccc2)N1 ZINC000409356997 570753479 /nfs/dbraw/zinc/75/34/79/570753479.db2.gz PHEHHLSQVLWWFY-HNNXBMFYSA-N -1 3 360.401 3.415 40 0 FGABHM O=C(CSc1n[n-]c(COc2ccccc2F)n1)Nc1ccccc1 ZINC000409385101 570755063 /nfs/dbraw/zinc/75/50/63/570755063.db2.gz JCWWUPPWDXAJGM-UHFFFAOYSA-N -1 3 358.398 3.254 40 0 FGABHM Cc1noc(C)c1-c1cncc([C@H]2CCCN2C(=O)c2ccc([O-])cc2)n1 ZINC000257250005 223037187 /nfs/dbraw/zinc/03/71/87/223037187.db2.gz 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ZINC000020484763 220328959 /nfs/dbraw/zinc/32/89/59/220328959.db2.gz VFXPXIGVPSMQKJ-UHFFFAOYSA-N -1 3 356.359 3.334 40 0 FGABHM COc1ccc([C@@H](C)NC(=O)c2c[n-]c3ccccc3c2=O)cc1OC ZINC000022234047 220379901 /nfs/dbraw/zinc/37/99/01/220379901.db2.gz YOBALSSNHFHOBQ-GFCCVEGCSA-N -1 3 352.390 3.036 40 0 FGABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)cc1 ZINC000022509926 220388623 /nfs/dbraw/zinc/38/86/23/220388623.db2.gz FBMIGBUHWJTBTP-UHFFFAOYSA-N -1 3 374.462 3.321 40 0 FGABHM CCC(=O)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)CCN(C1CCCCC1)C2 ZINC000096319720 222115293 /nfs/dbraw/zinc/11/52/93/222115293.db2.gz NYMSHHACQZYUOH-SFHVURJKSA-N -1 3 372.513 3.337 40 0 FGABHM COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2Cl)c1 ZINC000027936326 493767932 /nfs/dbraw/zinc/76/79/32/493767932.db2.gz IIRXHDXLZFFPQH-UHFFFAOYSA-N -1 3 374.245 3.259 40 0 FGABHM Cc1ccccc1OCC(=O)N1NC2=C(C[C@H](C)CC2)[C@]1([O-])C(F)(F)F ZINC000004321065 493872496 /nfs/dbraw/zinc/87/24/96/493872496.db2.gz VWGIIEAFHBXIDR-NDGTYSDOSA-N -1 3 370.371 3.259 40 0 FGABHM Cc1cccc(C(=O)N2NC3=C(CCC[C@H]3C)[C@]2(O)C(F)(F)F)c1[O-] ZINC000033609798 494061220 /nfs/dbraw/zinc/06/12/20/494061220.db2.gz HBLGAFLWZUKTRW-ABYOOWDOSA-N -1 3 356.344 3.200 40 0 FGABHM O=S(=O)([N-]c1ccc(Br)cc1)c1ccc2c(c1)CCN2 ZINC000034955667 494071779 /nfs/dbraw/zinc/07/17/79/494071779.db2.gz QXSNGBGEKUHXPH-UHFFFAOYSA-N -1 3 353.241 3.218 40 0 FGABHM Cc1cc(C(=O)Nc2cccc(OC(C)C)c2)ccc1[N-]S(C)(=O)=O ZINC000010335831 494149987 /nfs/dbraw/zinc/14/99/87/494149987.db2.gz BICZHXLGNMSBMR-UHFFFAOYSA-N -1 3 362.451 3.406 40 0 FGABHM O=C(NCC1CCC(c2ccnc([N-]c3cnccn3)n2)CC1)C1CCC1 ZINC000072377871 494159201 /nfs/dbraw/zinc/15/92/01/494159201.db2.gz SQHOYECHEBFKQV-UHFFFAOYSA-N -1 3 366.469 3.200 40 0 FGABHM O=c1cc([C@@H]2CCCN(Cc3ccc(F)cc3)C2)nc(-c2ccncc2)[n-]1 ZINC000072392883 494161818 /nfs/dbraw/zinc/16/18/18/494161818.db2.gz HCGCSMCADAWSHO-QGZVFWFLSA-N -1 3 364.424 3.351 40 0 FGABHM Cc1csc(Nc2cc([C@@H]3CCCCN3CCC(=O)[O-])nc(C)n2)n1 ZINC000072384699 494162557 /nfs/dbraw/zinc/16/25/57/494162557.db2.gz PTJUZPZBNYTURY-AWEZNQCLSA-N -1 3 361.471 3.295 40 0 FGABHM O=c1cc([C@@H]2CCCN(Cc3ccccc3F)C2)nc(-c2ccccn2)[n-]1 ZINC000072393195 494163443 /nfs/dbraw/zinc/16/34/43/494163443.db2.gz TWIQMJOAMFABET-MRXNPFEDSA-N -1 3 364.424 3.351 40 0 FGABHM O=C(C1CCCC1)N1CCC[C@@H](c2nc(-c3ccncc3)cc(=O)[n-]2)C1 ZINC000012256962 494218162 /nfs/dbraw/zinc/21/81/62/494218162.db2.gz DQHOLSXOJWRGSP-MRXNPFEDSA-N -1 3 352.438 3.140 40 0 FGABHM O=c1cc(-c2ccccc2Cl)nc(N2CCN(c3ccccc3)CC2)[n-]1 ZINC000014608473 494321865 /nfs/dbraw/zinc/32/18/65/494321865.db2.gz CNUNGGXENWVELN-UHFFFAOYSA-N -1 3 366.852 3.417 40 0 FGABHM O=C(NC(=S)N=c1[nH]c2ccc([O-])cc2s1)c1ccc(Cl)cc1 ZINC000017074843 494407418 /nfs/dbraw/zinc/40/74/18/494407418.db2.gz ZWITZASFMWQTLT-UHFFFAOYSA-N -1 3 363.851 3.204 40 0 FGABHM CC(C)c1ccc(CN2CCc3c(nc(N4CCCCC4)[n-]c3=O)C2)cc1 ZINC000019453306 494444886 /nfs/dbraw/zinc/44/48/86/494444886.db2.gz IHLKOIZQALJZID-UHFFFAOYSA-N -1 3 366.509 3.442 40 0 FGABHM COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2c(F)cccc2F)c1 ZINC000026528739 494829881 /nfs/dbraw/zinc/82/98/81/494829881.db2.gz UJDXGZOQQJTABQ-UHFFFAOYSA-N -1 3 361.753 3.206 40 0 FGABHM CCc1cc(S(=O)(=O)[N-]c2ccc(OC)c(OC)c2)ccc1OC ZINC000113971316 495341245 /nfs/dbraw/zinc/34/12/45/495341245.db2.gz HRVKVMLLZCUQBW-UHFFFAOYSA-N -1 3 351.424 3.076 40 0 FGABHM CCc1cc(S(=O)(=O)[N-]c2ccc(N3CCCC3=O)cc2)ccc1OC ZINC000223685615 497042299 /nfs/dbraw/zinc/04/22/99/497042299.db2.gz XPFHUUJXYMEGJW-UHFFFAOYSA-N -1 3 374.462 3.185 40 0 FGABHM Cc1ccc(S(=O)(=O)[N-]C[C@H]2CCN(c3cc(Cl)ccc3C)C2)o1 ZINC000331711038 498428732 /nfs/dbraw/zinc/42/87/32/498428732.db2.gz CFEAIYQSOCBRLB-CQSZACIVSA-N -1 3 368.886 3.355 40 0 FGABHM Cc1cc(C)c(OCC(=O)N2NC(C(C)C)=C[C@@]2([O-])C(F)(F)F)c(C)c1 ZINC000409052390 570715866 /nfs/dbraw/zinc/71/58/66/570715866.db2.gz DLYBOWYIYGZHRU-QGZVFWFLSA-N -1 3 372.387 3.486 40 0 FGABHM O=C(COc1ccc(F)cc1)N1NC2=C(CCCCC2)[C@@]1([O-])C(F)(F)F ZINC000409347179 570752190 /nfs/dbraw/zinc/75/21/90/570752190.db2.gz MZHOXIZHMCCRHE-CZUORRHYSA-N -1 3 374.334 3.234 40 0 FGABHM O=C([O-])c1ccccc1-n1cc(CN2CC[C@@H](Cc3cccnc3)C2)cn1 ZINC000257238322 223031502 /nfs/dbraw/zinc/03/15/02/223031502.db2.gz HKLGUPHFXQYAMG-KRWDZBQOSA-N -1 3 362.433 3.030 40 0 FGABHM Cn1cc(CN2CCCC[C@H]2c2csc([N-]c3cnccn3)n2)cn1 ZINC000257318290 223064433 /nfs/dbraw/zinc/06/44/33/223064433.db2.gz VNGIEJPGUNFZJM-HNNXBMFYSA-N -1 3 355.471 3.137 40 0 FGABHM Cc1csc([N-]c2nccnc2[C@@H]2CCCN(Cc3c[nH]nc3C)C2)n1 ZINC000257340710 223071662 /nfs/dbraw/zinc/07/16/62/223071662.db2.gz ZHGLMQUCZYKOBS-CQSZACIVSA-N -1 3 369.498 3.396 40 0 FGABHM Cc1nc(C[C@@H](NC(=O)CCc2ccccc2)c2ccccc2)cc(=O)[n-]1 ZINC000019285408 220244038 /nfs/dbraw/zinc/24/40/38/220244038.db2.gz ZUOREZFVHYKEQG-HXUWFJFHSA-N -1 3 361.445 3.111 40 0 FGABHM O=c1cc(-c2ccccn2)nc([C@@H]2CCCN(Cc3ccc(F)cc3)C2)[n-]1 ZINC000019402433 220254902 /nfs/dbraw/zinc/25/49/02/220254902.db2.gz RILXQDZZXMMNKM-MRXNPFEDSA-N -1 3 364.424 3.351 40 0 FGABHM CCOc1ccc(CN2CCc3c(nc(-c4ccncc4)[n-]c3=O)C2)cc1 ZINC000019533385 220268621 /nfs/dbraw/zinc/26/86/21/220268621.db2.gz MNMCRZDRCDMOGH-UHFFFAOYSA-N -1 3 362.433 3.201 40 0 FGABHM CN(C(=O)c1c[n-]nc1-c1ccc(CNC(=O)C2CC2)cc1)c1ccccc1 ZINC000019586770 220278158 /nfs/dbraw/zinc/27/81/58/220278158.db2.gz FBTHECGHJNLBTB-UHFFFAOYSA-N -1 3 374.444 3.380 40 0 FGABHM CCc1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(N2CCCC2=O)c1 ZINC000020460171 220327905 /nfs/dbraw/zinc/32/79/05/220327905.db2.gz GKCGJZXVJBNMSH-UHFFFAOYSA-N -1 3 374.462 3.185 40 0 FGABHM COC(=O)c1ccc(C)c([N-]S(=O)(=O)c2cc(C)c(OC)cc2C)c1 ZINC000055563701 221071560 /nfs/dbraw/zinc/07/15/60/221071560.db2.gz DQJDRJQHOIAEQE-UHFFFAOYSA-N -1 3 363.435 3.208 40 0 FGABHM O=C1[C@H]2C(=C([O-])N1c1ccccc1)ON(c1ccccc1)[C@@H]2c1cccnc1 ZINC000002263701 493804441 /nfs/dbraw/zinc/80/44/41/493804441.db2.gz YKFWAKMOOYQKRM-AQNXPRMDSA-N -1 3 371.396 3.133 40 0 FGABHM Cc1cccc(C(=O)N2NC3=C(CCC[C@H]3C)[C@]2(O)C(F)(F)F)c1[O-] ZINC000033609796 494060879 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CCOC(=O)C1=CCCC[C@@H]1S(=O)(=O)[N-]c1ccc(F)cc1Cl ZINC000028637246 493794209 /nfs/dbraw/zinc/79/42/09/493794209.db2.gz LEEIJTHMHDMWLJ-AWEZNQCLSA-N -1 3 361.822 3.263 40 0 in-vitro FGABHM Cc1ccc(S(=O)(=O)Oc2cc([O-])c3c(c2)OC(C)(C)CC3=O)cc1 ZINC000006233967 493955161 /nfs/dbraw/zinc/95/51/61/493955161.db2.gz IFRPGDMGSNZHSC-UHFFFAOYSA-N -1 3 362.403 3.212 40 0 FGABHM CCCCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)COc2ccccc2OC)N1 ZINC000032100710 493975485 /nfs/dbraw/zinc/97/54/85/493975485.db2.gz SQXALSPKTJMMRW-MRXNPFEDSA-N -1 3 374.359 3.103 40 0 FGABHM COc1ccc(Cl)cc1NC(=O)c1ccc([N-]S(C)(=O)=O)c(C)c1 ZINC000010314290 494149346 /nfs/dbraw/zinc/14/93/46/494149346.db2.gz XIDKRCIXJFPLCQ-UHFFFAOYSA-N -1 3 368.842 3.281 40 0 FGABHM Cc1cc(C(=O)Nc2ccc(OC(C)C)cc2)ccc1[N-]S(C)(=O)=O ZINC000010314717 494149608 /nfs/dbraw/zinc/14/96/08/494149608.db2.gz PQISIDPWSQFBMH-UHFFFAOYSA-N -1 3 362.451 3.406 40 0 FGABHM O=c1cc([C@H]2CCCN(Cc3cccc(F)c3)C2)nc(-c2cccnc2)[n-]1 ZINC000072393050 494164009 /nfs/dbraw/zinc/16/40/09/494164009.db2.gz OENVYWXVSGMIOP-KRWDZBQOSA-N -1 3 364.424 3.351 40 0 FGABHM CNC(=O)/C=C/c1ccc(S(=O)(=O)[N-]c2c(C)cc(C)cc2C)cc1 ZINC000223292311 497035778 /nfs/dbraw/zinc/03/57/78/497035778.db2.gz XLLXKZQQWTYUGO-JXMROGBWSA-N -1 3 358.463 3.172 40 0 FGABHM COc1ccc([N-]S(=O)(=O)c2ccc(SC)c(NC(C)=O)c2)cc1 ZINC000223592433 497039748 /nfs/dbraw/zinc/03/97/48/497039748.db2.gz OOVWILSNYFRTKQ-UHFFFAOYSA-N -1 3 366.464 3.176 40 0 FGABHM COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccccc2[O-])c(F)c1F ZINC000408628422 499593382 /nfs/dbraw/zinc/59/33/82/499593382.db2.gz SUHUDNRXZKARCJ-UHFFFAOYSA-N -1 3 374.315 3.084 40 0 FGABHM COc1ccc(CCC[N-]S(=O)(=O)c2cc(Cl)ccc2OC)cc1 ZINC000224337634 222812338 /nfs/dbraw/zinc/81/23/38/222812338.db2.gz QIKWKJCAVVHNHN-UHFFFAOYSA-N -1 3 369.870 3.268 40 0 FGABHM Cc1cnc([N-]c2nccnc2[C@@H]2CCCN(Cc3cnn(C)c3)C2)s1 ZINC000257342526 223073394 /nfs/dbraw/zinc/07/33/94/223073394.db2.gz ZPAVRAJWMJKLHH-OAHLLOKOSA-N -1 3 369.498 3.098 40 0 FGABHM 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/nfs/dbraw/zinc/59/25/46/499592546.db2.gz DRNVNMUIJNNDTJ-UHFFFAOYSA-N -1 3 365.430 3.404 40 0 FGABHM CCCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(F)cc2F)ccc1C ZINC000408616801 499593049 /nfs/dbraw/zinc/59/30/49/499593049.db2.gz BDHFCIADUHCRSB-UHFFFAOYSA-N -1 3 368.405 3.214 40 0 FGABHM CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2Cl)ccc1C ZINC000408612109 499593250 /nfs/dbraw/zinc/59/32/50/499593250.db2.gz YLAQJCSXTRXZHS-UHFFFAOYSA-N -1 3 352.843 3.199 40 0 FGABHM O=C(Cc1cnc(-c2ccc(Cl)cc2)[n-]c1=O)NCc1ccc(F)cc1 ZINC000019937742 527322873 /nfs/dbraw/zinc/32/28/73/527322873.db2.gz GMLKWGFZDGJHMC-UHFFFAOYSA-N -1 3 371.799 3.088 40 0 FGABHM CC1(C)CC(=O)c2c[n-]c3nn(-c4nc5ccccc5s4)c(=O)c-3c2C1 ZINC000014163936 220112899 /nfs/dbraw/zinc/11/28/99/220112899.db2.gz BROPPIIIYWSKOF-UHFFFAOYSA-N -1 3 364.430 3.479 40 0 FGABHM O=c1cc(-c2ccsc2)nc(C2CCN(Cc3cccnc3)CC2)[n-]1 ZINC000019338985 220251604 /nfs/dbraw/zinc/25/16/04/220251604.db2.gz WNBZHJHLPHZHNN-UHFFFAOYSA-N -1 3 352.463 3.273 40 0 FGABHM O=C(c1ccncc1)N1CCCC[C@H]1c1nc(-c2ccsc2)cc(=O)[n-]1 ZINC000019404851 220255923 /nfs/dbraw/zinc/25/59/23/220255923.db2.gz HJDTXLIBRKYMPO-INIZCTEOSA-N -1 3 366.446 3.261 40 0 FGABHM CCCCn1nc(C)c(CN2CCc3nc(C(C)C)[n-]c(=O)c3CC2)c1C ZINC000019502409 220263915 /nfs/dbraw/zinc/26/39/15/220263915.db2.gz LIXASGRFIQXIJR-UHFFFAOYSA-N -1 3 371.529 3.108 40 0 FGABHM CCC[C@H]1[C@H]2C(=O)N(c3ccccc3OC)C([O-])=C2ON1c1ccccc1 ZINC000100997769 222259788 /nfs/dbraw/zinc/25/97/88/222259788.db2.gz HUDWMABWHZFEIK-UHOSZYNNSA-N -1 3 366.417 3.174 40 0 FGABHM COC(=O)c1ccc(CCc2cc([O-])c(Br)cc2O)cc1 ZINC000001649868 493796940 /nfs/dbraw/zinc/79/69/40/493796940.db2.gz QOUKJAZSKBNNGR-UHFFFAOYSA-N -1 3 351.196 3.432 40 0 FGABHM COc1ccc(Cl)cc1S(=O)(=O)[N-]CCCN(C)c1ccccc1 ZINC000033629497 494062201 /nfs/dbraw/zinc/06/22/01/494062201.db2.gz FDNCCCIECALFQZ-UHFFFAOYSA-N -1 3 368.886 3.153 40 0 FGABHM C[C@H](NC(=O)c1ccc([N-]S(C)(=O)=O)cc1Cl)c1ccccc1 ZINC000019931356 494464053 /nfs/dbraw/zinc/46/40/53/494464053.db2.gz 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534460784 /nfs/dbraw/zinc/46/07/84/534460784.db2.gz BZHCCSSTBVHRAT-CYBMUJFWSA-N -1 3 353.378 3.326 40 0 FGABHM CSc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1NC(C)=O ZINC000225487740 222845164 /nfs/dbraw/zinc/84/51/64/222845164.db2.gz RFIHOMGFGQGMOM-UHFFFAOYSA-N -1 3 354.428 3.307 40 0 FGABHM Cc1cnc([N-]c2nccnc2[C@H]2CCCN(Cc3nccn3C)C2)s1 ZINC000257334087 223069768 /nfs/dbraw/zinc/06/97/68/223069768.db2.gz YELPBLNFQVZVEM-AWEZNQCLSA-N -1 3 369.498 3.098 40 0 FGABHM CC1=CC[C@]2(C)[C@H](O)C[C@](O)(C(C)C)[C@@H]2[C@H](OC(=O)c2ccc([O-])cc2)C1 ZINC000013432383 220066709 /nfs/dbraw/zinc/06/67/09/220066709.db2.gz QHFATPQTYSUZTN-GIGYVVOSSA-N -1 3 374.477 3.432 40 0 biogenic,in-vitro FGABHM Cc1ccccc1CC(=O)N1CCC[C@H]1c1nc(-c2cccnc2)cc(=O)[n-]1 ZINC000019237062 220244111 /nfs/dbraw/zinc/24/41/11/220244111.db2.gz YJNRKGCUMQJTTP-IBGZPJMESA-N -1 3 374.444 3.047 40 0 FGABHM O=C(CCC1CCCC1)N1CC[C@@H](c2cc(=O)[n-]c(-c3ccncc3)n2)C1 ZINC000019405845 220255297 /nfs/dbraw/zinc/25/52/97/220255297.db2.gz 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