smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000000657144 551514321 /nfs/dbraw/zinc/51/43/21/551514321.db2.gz INXZEZMRPRMEJD-JCAJYURWSA-N -1 1 529.412 3.275 50 0 KGAAMM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000000657149 551514345 /nfs/dbraw/zinc/51/43/45/551514345.db2.gz INXZEZMRPRMEJD-JAORQVBISA-N -1 1 529.412 3.275 50 0 KGAAMM CC1=NN(c2ccc(Br)cc2)C(=O)C1=Cc1c([O-])n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O ZINC000000663144 551516573 /nfs/dbraw/zinc/51/65/73/551516573.db2.gz WCDSQHSCRUCJJY-YBEGLDIGSA-N -1 1 501.724 3.453 50 0 KGAAMM Cn1c(=O)c(Sc2ccccc2C(=O)[O-])c(O)c2c(=O)n(-c3ccccc3)c(=O)n(-c3ccccc3)c21 ZINC000000704406 551530985 /nfs/dbraw/zinc/53/09/85/551530985.db2.gz YUSMIFMZDMTDHA-UHFFFAOYSA-N -1 1 513.531 3.395 50 0 KGAAMM CC1=NN(c2ccc(I)cc2)C(=O)C1=Cc1c([O-])n(-c2cccc(Cl)c2)c(=O)[nH]c1=O ZINC000000837806 551547157 /nfs/dbraw/zinc/54/71/57/551547157.db2.gz HMNYYINVCMPABE-MHWRWJLKSA-N -1 1 548.724 3.296 50 0 KGAAMM COC(=O)c1cc(S(=O)c2cc(Br)c(O)c(C(=O)OC)c2)cc(Br)c1[O-] ZINC000000988744 551593124 /nfs/dbraw/zinc/59/31/24/551593124.db2.gz JSWLNHUXAYTINW-UHFFFAOYSA-N -1 1 508.140 3.363 50 0 KGAAMM COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)S(C)(=O)=O)cc1 ZINC000001146913 551618527 /nfs/dbraw/zinc/61/85/27/551618527.db2.gz LPTKVCDWNCNGQN-UHFFFAOYSA-N -1 1 503.602 3.209 50 0 KGAAMM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c(Br)c3)c(=O)n2[C@H]1c1cccs1 ZINC000001219809 551627681 /nfs/dbraw/zinc/62/76/81/551627681.db2.gz DMUGQLZLSMSQHM-FJJYYWMZSA-N -1 1 505.415 3.328 50 0 KGAAMM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c(Br)c3)c(=O)n2[C@@H]1c1cccs1 ZINC000001219811 551627688 /nfs/dbraw/zinc/62/76/88/551627688.db2.gz DMUGQLZLSMSQHM-CFINBHSISA-N -1 1 505.415 3.328 50 0 KGAAMM CCOC(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]2(C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)[C@H]2c3ccccc3C=NN12 ZINC000001272349 551635001 /nfs/dbraw/zinc/63/50/01/551635001.db2.gz ZOEQKGZZYIVJKO-PXFJVXAFSA-N -1 1 552.587 3.380 50 0 KGAAMM CCOC(=O)NC([N-]c1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)(C(F)(F)F)C(F)(F)F ZINC000001644570 551687613 /nfs/dbraw/zinc/68/76/13/551687613.db2.gz WARAZUWQEANOJS-UHFFFAOYSA-N -1 1 517.408 3.265 50 0 KGAAMM COC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1cc([O-])c2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O ZINC000001758814 551694109 /nfs/dbraw/zinc/69/41/09/551694109.db2.gz VUAWWDOTSSJERT-OAQYLSRUSA-N -1 1 531.517 3.216 50 0 biogenic KGAAMM COC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1cc(=O)c2c([O-])c(-c3ccc4c(c3)OCCO4)coc-2c1 ZINC000001758814 551694106 /nfs/dbraw/zinc/69/41/06/551694106.db2.gz VUAWWDOTSSJERT-OAQYLSRUSA-N -1 1 531.517 3.216 50 0 biogenic KGAAMM COc1ccc(CCN2C(=O)[N-]C(=O)[C@]3(Cc4ccccc4N4CCN(c5ccccc5)C[C@H]43)C2=O)cc1OC ZINC000002133432 551773068 /nfs/dbraw/zinc/77/30/68/551773068.db2.gz OZPJELXQAXGZCQ-JTSJOTPCSA-N -1 1 540.620 3.263 50 0 biogenic KGAAMM Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@H](CCC(=O)[O-])[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 ZINC000002206083 551793446 /nfs/dbraw/zinc/79/34/46/551793446.db2.gz ASQBAJXZDOUNMK-SYSFZUQMSA-N -1 1 502.354 3.087 50 0 KGAAMM Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@H](CCC(=O)[O-])[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 ZINC000002206084 551793469 /nfs/dbraw/zinc/79/34/69/551793469.db2.gz ASQBAJXZDOUNMK-BKJGLDIHSA-N -1 1 502.354 3.087 50 0 KGAAMM Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@@H](CCC(=O)[O-])[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 ZINC000002206085 551793458 /nfs/dbraw/zinc/79/34/58/551793458.db2.gz ASQBAJXZDOUNMK-NARGUJOISA-N -1 1 502.354 3.087 50 0 KGAAMM Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@@H](CCC(=O)[O-])[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 ZINC000002206086 551793473 /nfs/dbraw/zinc/79/34/73/551793473.db2.gz ASQBAJXZDOUNMK-DOGKRZLPSA-N -1 1 502.354 3.087 50 0 KGAAMM O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CCc2ccccc2C1 ZINC000002626663 552138855 /nfs/dbraw/zinc/13/88/55/552138855.db2.gz LYTIYFXASYSVSJ-UHFFFAOYSA-N -1 1 508.552 3.000 50 0 KGAAMM O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)Nc1ccc2c(c1)OC(F)(F)O2 ZINC000002649378 552145884 /nfs/dbraw/zinc/14/58/84/552145884.db2.gz OGOLDTNIULCMND-UHFFFAOYSA-N -1 1 548.476 3.376 50 0 KGAAMM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(Br)cc3)[n-]c2=O)cc1OC ZINC000002712611 552160968 /nfs/dbraw/zinc/16/09/68/552160968.db2.gz INTGCCJCWNIOFM-UHFFFAOYSA-N -1 1 534.392 3.115 50 0 KGAAMM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(C)c(Cl)c3)[n-]c2=O)cc1OC ZINC000002712614 552160930 /nfs/dbraw/zinc/16/09/30/552160930.db2.gz SIXKRXHTNHBUDW-UHFFFAOYSA-N -1 1 503.968 3.314 50 0 KGAAMM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccccc3C(F)(F)F)[n-]c2=O)cc1OC ZINC000002712622 552160911 /nfs/dbraw/zinc/16/09/11/552160911.db2.gz UKTYJMZMHXZFPN-UHFFFAOYSA-N -1 1 523.493 3.371 50 0 KGAAMM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)[n-]c2=O)cc1OC ZINC000002712623 552160952 /nfs/dbraw/zinc/16/09/52/552160952.db2.gz GASBKLSMEYKWHN-UHFFFAOYSA-N -1 1 523.493 3.371 50 0 KGAAMM Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1S(=O)(=O)[N-]c1ccccc1 ZINC000002881686 552208838 /nfs/dbraw/zinc/20/88/38/552208838.db2.gz YYFTTYXVCJKZNG-UHFFFAOYSA-N -1 1 515.613 3.069 50 0 KGAAMM CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc2[n-]cc(C(=O)NCc3ccccn3)c(=O)c2c1 ZINC000002937245 552227369 /nfs/dbraw/zinc/22/73/69/552227369.db2.gz VQBLUQOTUOFQGH-UHFFFAOYSA-N -1 1 527.400 3.441 50 0 KGAAMM CCOC(=O)C1CCN(C(=O)c2c[n-]c3ccc(S(=O)(=O)N(CC)c4ccc(F)cc4)cc3c2=O)CC1 ZINC000003032595 552268151 /nfs/dbraw/zinc/26/81/51/552268151.db2.gz JTJAPBOJHZTGDT-UHFFFAOYSA-N -1 1 529.590 3.298 50 0 KGAAMM O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1)c1ccc2c(c1)NC(=O)CO2 ZINC000003250920 552322178 /nfs/dbraw/zinc/32/21/78/552322178.db2.gz DMEBSQVEUNCRRP-UHFFFAOYSA-N -1 1 502.451 3.136 50 0 KGAAMM O=C(COC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(Br)cc2)c1)NCc1ccc2c(c1)OCO2 ZINC000003256880 552324280 /nfs/dbraw/zinc/32/42/80/552324280.db2.gz ZCLVEHFRNVGYDC-UHFFFAOYSA-N -1 1 547.383 3.452 50 0 KGAAMM O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)NCc1ccc(Cl)cc1 ZINC000003271414 552332033 /nfs/dbraw/zinc/33/20/33/552332033.db2.gz YJTTWKIYTMAFGN-UHFFFAOYSA-N -1 1 516.959 3.385 50 0 KGAAMM O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)Nc1ccc(F)c(F)c1F ZINC000003274583 552333303 /nfs/dbraw/zinc/33/33/03/552333303.db2.gz PZCXGHBWYFYMQL-UHFFFAOYSA-N -1 1 522.457 3.471 50 0 KGAAMM CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1 ZINC000003299756 552345492 /nfs/dbraw/zinc/34/54/92/552345492.db2.gz HTGBNEWCHAXMAO-OAHLLOKOSA-N -1 1 522.539 3.044 50 0 KGAAMM CCOC(=O)c1ccccc1NC(=O)COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000003300245 552345615 /nfs/dbraw/zinc/34/56/15/552345615.db2.gz CJWOIBOMGZMCBH-UHFFFAOYSA-N -1 1 540.550 3.231 50 0 KGAAMM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)O[C@@H](C)C(=O)N3CCN(C(=O)c4ccco4)CC3)ccc2C)cc1 ZINC000003333396 552360335 /nfs/dbraw/zinc/36/03/35/552360335.db2.gz SEIWLEHRNRFADV-FQEVSTJZSA-N -1 1 539.610 3.227 50 0 KGAAMM CCOc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)O[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2)cc1 ZINC000003343233 552363700 /nfs/dbraw/zinc/36/37/00/552363700.db2.gz LZQVRPUSUMRRKR-OAHLLOKOSA-N -1 1 582.056 3.371 50 0 KGAAMM NC(=O)c1c2c(sc1NC(=O)COC(=O)c1ccc(S(=O)(=O)[N-]c3ccccc3)cc1)CCCC2 ZINC000003348581 552366180 /nfs/dbraw/zinc/36/61/80/552366180.db2.gz IAPKHIUXQCQXMW-UHFFFAOYSA-N -1 1 513.597 3.322 50 0 KGAAMM COc1ccc(CNC(=O)COC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)cc1OC ZINC000003379646 552377646 /nfs/dbraw/zinc/37/76/46/552377646.db2.gz SQXGJZLXWGHMNZ-UHFFFAOYSA-N -1 1 502.520 3.117 50 0 KGAAMM C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc3nnn([O-])c3c2)cc1)C(=O)Nc1ccc(F)c(F)c1F ZINC000003379783 552377934 /nfs/dbraw/zinc/37/79/34/552377934.db2.gz GGYPVCOXZVXYAM-NSHDSACASA-N -1 1 535.460 3.071 50 0 KGAAMM Cc1cccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2)c1 ZINC000003404518 552380948 /nfs/dbraw/zinc/38/09/48/552380948.db2.gz BIXAITXNFNRNCI-UHFFFAOYSA-N -1 1 515.613 3.069 50 0 KGAAMM CC(C)N(C(=O)COC(=O)C[N-]S(=O)(=O)c1c(Cl)cc(Br)cc1Cl)C(C)C ZINC000003438284 552386797 /nfs/dbraw/zinc/38/67/97/552386797.db2.gz CYAKEGNZBHLPDP-UHFFFAOYSA-N -1 1 504.230 3.223 50 0 KGAAMM O=C([N-]N1S(=O)(=O)c2ccccc2S1(=O)=O)c1ccc(OCc2ccccc2Br)cc1 ZINC000003583941 552391266 /nfs/dbraw/zinc/39/12/66/552391266.db2.gz RALNPICCSYZEAS-UHFFFAOYSA-N -1 1 523.386 3.066 50 0 KGAAMM CCOc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)O[C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2)cc1 ZINC000004522094 552462398 /nfs/dbraw/zinc/46/23/98/552462398.db2.gz LZQVRPUSUMRRKR-HNNXBMFYSA-N -1 1 582.056 3.371 50 0 KGAAMM CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1 ZINC000004529169 552463139 /nfs/dbraw/zinc/46/31/39/552463139.db2.gz HTGBNEWCHAXMAO-HNNXBMFYSA-N -1 1 522.539 3.044 50 0 KGAAMM COc1ccc(CCNC(=O)c2c[n-]c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3c2=O)cc1OC ZINC000004654439 552471131 /nfs/dbraw/zinc/47/11/31/552471131.db2.gz FJMKUSVXPPNGLN-UHFFFAOYSA-N -1 1 533.606 3.269 50 0 KGAAMM CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C ZINC000005224254 552495232 /nfs/dbraw/zinc/49/52/32/552495232.db2.gz UIFFUZWRFRDZJC-SBOOETFBSA-N -1 1 548.633 3.480 50 0 in-vitro KGAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCOCC3)cc2)c1 ZINC000005941775 552513984 /nfs/dbraw/zinc/51/39/84/552513984.db2.gz MHAXBSKQHDIUIP-UHFFFAOYSA-N -1 1 614.746 3.214 50 0 KGAAMM COC(=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)c(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)cc(C(=O)OC)c1 ZINC000006088707 552530392 /nfs/dbraw/zinc/53/03/92/552530392.db2.gz TYALYZQPGHFOHG-QZTJIDSGSA-N -1 1 534.974 3.394 50 0 KGAAMM C[C@H](OC(=O)c1cc([N-]S(=O)(=O)c2ccc(F)cc2)cc(NS(=O)(=O)c2ccc(F)cc2)c1)C(=O)NC1CC1 ZINC000006093260 552533831 /nfs/dbraw/zinc/53/38/31/552533831.db2.gz VYTHUCYRWYFHQH-HNNXBMFYSA-N -1 1 579.603 3.390 50 0 KGAAMM C[C@@H](OC(=O)c1cc([N-]S(=O)(=O)c2ccc(F)cc2)cc(NS(=O)(=O)c2ccc(F)cc2)c1)C(=O)NC1CC1 ZINC000006093263 552533909 /nfs/dbraw/zinc/53/39/09/552533909.db2.gz VYTHUCYRWYFHQH-OAHLLOKOSA-N -1 1 579.603 3.390 50 0 KGAAMM Cc1c(NC(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000006131909 552535179 /nfs/dbraw/zinc/53/51/79/552535179.db2.gz UBEUBDCROOGPBV-LJQANCHMSA-N -1 1 534.594 3.469 50 0 KGAAMM Cc1c(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000006131911 552535186 /nfs/dbraw/zinc/53/51/86/552535186.db2.gz UBEUBDCROOGPBV-IBGZPJMESA-N -1 1 534.594 3.469 50 0 KGAAMM C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000006132338 552535269 /nfs/dbraw/zinc/53/52/69/552535269.db2.gz DUZSJHNBESPJMM-QGZVFWFLSA-N -1 1 508.552 3.393 50 0 KGAAMM C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000006132340 552535246 /nfs/dbraw/zinc/53/52/46/552535246.db2.gz DUZSJHNBESPJMM-KRWDZBQOSA-N -1 1 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/nfs/dbraw/zinc/54/25/25/553542525.db2.gz NTSGWAOORVBCCT-RUZDIDTESA-N -1 1 513.591 3.438 50 0 KGAAMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccc(F)cc3)N3CCOCC3)c2)cc1 ZINC000015934616 553542626 /nfs/dbraw/zinc/54/26/26/553542626.db2.gz NTSGWAOORVBCCT-VWLOTQADSA-N -1 1 513.591 3.438 50 0 KGAAMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)N3CCN(Cc4cc(OC)ccc4OC)CC3)c2)cc1 ZINC000015934949 553542809 /nfs/dbraw/zinc/54/28/09/553542809.db2.gz NOVSFNMUSOAOCW-UHFFFAOYSA-N -1 1 525.627 3.471 50 0 KGAAMM COc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1S(=O)(=O)N1CCOCC1 ZINC000015979465 553548314 /nfs/dbraw/zinc/54/83/14/553548314.db2.gz FVIWFCBBSYPKFQ-UHFFFAOYSA-N -1 1 514.931 3.189 50 0 KGAAMM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)COc1cc(O)c2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1 ZINC000016027834 553551370 /nfs/dbraw/zinc/55/13/70/553551370.db2.gz UGSACCBMCOUBIJ-HXUWFJFHSA-N -1 1 517.490 3.128 50 0 biogenic KGAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)cc1 ZINC000016310538 553559758 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553586536 /nfs/dbraw/zinc/58/65/36/553586536.db2.gz HSLIZAJGFJQNNH-OAHLLOKOSA-N -1 1 518.954 3.053 50 0 KGAAMM COc1ccc(NS(=O)(=O)c2ccc([O-])c(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2)cc1 ZINC000017527612 553597131 /nfs/dbraw/zinc/59/71/31/553597131.db2.gz NIGJVRANQXLCSI-UHFFFAOYSA-N -1 1 531.612 3.238 50 0 KGAAMM COc1ccc([N-]S(=O)(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)c(OC)cc2OC)cc1 ZINC000020249505 553629196 /nfs/dbraw/zinc/62/91/96/553629196.db2.gz TZOOMFZVUJOMGM-UHFFFAOYSA-N -1 1 508.574 3.323 50 0 KGAAMM O=C(CSc1nc2c(c(=O)[n-]1)CN(Cc1ccc(F)cc1)CC2)N1CCN(c2ccc(F)cc2)CC1 ZINC000021810407 553717378 /nfs/dbraw/zinc/71/73/78/553717378.db2.gz AHJQHAHYQLHCGA-UHFFFAOYSA-N -1 1 511.598 3.460 50 0 KGAAMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NC[C@H](c3cccs3)N3CCOCC3)c2)cc1 ZINC000025326304 553806354 /nfs/dbraw/zinc/80/63/54/553806354.db2.gz GNFCYHNKTCDOSM-JOCHJYFZSA-N -1 1 501.630 3.361 50 0 KGAAMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)c2)cc1 ZINC000025326306 553806371 /nfs/dbraw/zinc/80/63/71/553806371.db2.gz GNFCYHNKTCDOSM-QFIPXVFZSA-N -1 1 501.630 3.361 50 0 KGAAMM CC(C)(C)OC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-] ZINC000026499778 553818537 /nfs/dbraw/zinc/81/85/37/553818537.db2.gz CTUIJSMDTYBOLW-JTQLQIEISA-N -1 1 533.100 3.122 50 0 KGAAMM CC(C)(C)OC(=O)N[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-] ZINC000026503091 553818583 /nfs/dbraw/zinc/81/85/83/553818583.db2.gz CTUIJSMDTYBOLW-SNVBAGLBSA-N -1 1 533.100 3.122 50 0 KGAAMM O=C([O-])CC[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12 ZINC000029749036 553850829 /nfs/dbraw/zinc/85/08/29/553850829.db2.gz HKAUWMMVQGDEAJ-GYMZGOSFSA-N -1 1 527.552 3.206 50 0 KGAAMM COC(=O)c1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(=O)[n-]1 ZINC000029749729 553852538 /nfs/dbraw/zinc/85/25/38/553852538.db2.gz ZTZGHIHYVPDDFA-UHFFFAOYSA-N -1 1 538.401 3.295 50 0 KGAAMM COc1ccc(CN2CCN(C(=O)c3c[n-]c4ccc(S(=O)(=O)Nc5ccccc5F)cc4c3=O)CC2)c(OC)c1OC ZINC000029749785 553852906 /nfs/dbraw/zinc/85/29/06/553852906.db2.gz ULOVZOWAFOKHTF-UHFFFAOYSA-N -1 1 610.664 3.452 50 0 KGAAMM COc1ccc(CCNC(=O)c2ccc(NC(=O)Cc3sc(N4CCCCC4)nc3[O-])cc2)cc1OC ZINC000032727072 553873767 /nfs/dbraw/zinc/87/37/67/553873767.db2.gz BDLHMZKBCCQAQP-QHCPKHFHSA-N -1 1 524.643 3.489 50 0 KGAAMM COc1ccc(CCNC(=O)c2ccc(NC(=O)Cc3sc(N4CCCCC4)nc3[O-])cc2)cc1OC ZINC000032727075 553873743 /nfs/dbraw/zinc/87/37/43/553873743.db2.gz BDLHMZKBCCQAQP-HSZRJFAPSA-N -1 1 524.643 3.489 50 0 KGAAMM COc1ccc(CCNC(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)cc1OC ZINC000032735821 553874296 /nfs/dbraw/zinc/87/42/96/553874296.db2.gz GJXUNIOGZUXSRY-QFIPXVFZSA-N -1 1 510.616 3.099 50 0 KGAAMM COc1ccc(CCNC(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)cc1OC ZINC000032735822 553874232 /nfs/dbraw/zinc/87/42/32/553874232.db2.gz GJXUNIOGZUXSRY-JOCHJYFZSA-N -1 1 510.616 3.099 50 0 KGAAMM COc1ccc(CCN(C)C(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)cc1OC ZINC000032735823 553874155 /nfs/dbraw/zinc/87/41/55/553874155.db2.gz ONAVVVAVOZSSBR-QHCPKHFHSA-N -1 1 524.643 3.441 50 0 KGAAMM COc1ccc(CCN(C)C(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)cc1OC ZINC000032735824 553874208 /nfs/dbraw/zinc/87/42/08/553874208.db2.gz ONAVVVAVOZSSBR-HSZRJFAPSA-N -1 1 524.643 3.441 50 0 KGAAMM COc1cc(OC)cc(C(=O)Nc2ccc(C(=O)N3CCN(C(=O)Cc4ccc(F)cc4)CC3)c([O-])c2)c1 ZINC000032914648 553876500 /nfs/dbraw/zinc/87/65/00/553876500.db2.gz WQOSVSVXSVBVII-UHFFFAOYSA-N -1 1 521.545 3.328 50 0 KGAAMM CCC[NH+]1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(OC)c(OC)c4)ccc3n2)CC1 ZINC000032985207 553885971 /nfs/dbraw/zinc/88/59/71/553885971.db2.gz URSCCAAPRFGOAB-UHFFFAOYSA-N -1 1 514.604 3.283 50 0 KGAAMM COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)N2CCOCC2)cc1 ZINC000033026132 553890595 /nfs/dbraw/zinc/89/05/95/553890595.db2.gz ZYUPNXSICJTJLE-RUZDIDTESA-N -1 1 513.591 3.438 50 0 KGAAMM COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)N2CCOCC2)cc1 ZINC000033026135 553890715 /nfs/dbraw/zinc/89/07/15/553890715.db2.gz ZYUPNXSICJTJLE-VWLOTQADSA-N -1 1 513.591 3.438 50 0 KGAAMM CCOc1cc(/C=C2/NC(=O)NC2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000033153858 553911343 /nfs/dbraw/zinc/91/13/43/553911343.db2.gz QMGFHDPGFAESDQ-OVCLIPMQSA-N -1 1 508.268 3.147 50 0 KGAAMM CN1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)c4ccc(Br)cc4)ccc3n2)CC1 ZINC000033256339 553915135 /nfs/dbraw/zinc/91/51/35/553915135.db2.gz CWLBSFHGPUACLK-UHFFFAOYSA-N -1 1 505.394 3.248 50 0 KGAAMM O=C(CSc1nc2c(c(=O)[n-]1)CN(Cc1ccc(F)cc1)CC2)N1CCN(c2ccccc2F)CC1 ZINC000033331770 553921006 /nfs/dbraw/zinc/92/10/06/553921006.db2.gz KMWMOXRUMSQAJU-UHFFFAOYSA-N -1 1 511.598 3.460 50 0 KGAAMM COC(=O)c1sccc1NC(=O)CSc1nc2c(c(=O)[n-]1)CN(Cc1ccc(OC)cc1)CC2 ZINC000033331808 553921272 /nfs/dbraw/zinc/92/12/72/553921272.db2.gz XPIRZNSZAVKYSL-UHFFFAOYSA-N -1 1 500.602 3.328 50 0 KGAAMM COc1cc2nc(=S)n3c([O-])c(CCC(=O)N4CCN(c5ccc(Cl)cc5)CC4)[nH]c3c2cc1OC ZINC000033356348 553940980 /nfs/dbraw/zinc/94/09/80/553940980.db2.gz ZMLCNMSTHRCLBY-GOSISDBHSA-N -1 1 528.034 3.154 50 0 KGAAMM COc1cc2nc(=S)n3c([O-])c(CCC(=O)N4CCN(c5ccc(Cl)cc5)CC4)[nH]c3c2cc1OC ZINC000033356349 553940908 /nfs/dbraw/zinc/94/09/08/553940908.db2.gz ZMLCNMSTHRCLBY-SFHVURJKSA-N -1 1 528.034 3.154 50 0 KGAAMM O=C(c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1)N1CCN(c2ccccn2)CC1 ZINC000033357124 553946858 /nfs/dbraw/zinc/94/68/58/553946858.db2.gz GCWIOKQIEUXJHJ-RSXGOPAZSA-N -1 1 668.776 3.401 50 0 KGAAMM O=C(c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N-]S(=O)(=O)c2ccc(F)cc2)c1)N1CCC2(CC1)OCCO2 ZINC000033357129 553946804 /nfs/dbraw/zinc/94/68/04/553946804.db2.gz SSMZFOYOJSSIHB-GGAORHGYSA-N -1 1 608.692 3.391 50 0 KGAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc2)cc1 ZINC000034681381 553984879 /nfs/dbraw/zinc/98/48/79/553984879.db2.gz GZZSCWKYWFSOSZ-UHFFFAOYSA-N -1 1 523.036 3.055 50 0 KGAAMM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5cnc[nH]5)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000035361190 554044307 /nfs/dbraw/zinc/04/43/07/554044307.db2.gz OUUKRAIZMNAQPJ-HDQMAWSMSA-N -1 1 522.646 3.221 50 0 biogenic KGAAMM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5cnc[nH]5)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000035361193 554044365 /nfs/dbraw/zinc/04/43/65/554044365.db2.gz OUUKRAIZMNAQPJ-XKCKMHGMSA-N -1 1 522.646 3.221 50 0 biogenic KGAAMM CC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCN(c4ncc(Br)cn4)CC3)c2c1 ZINC000036360633 554224016 /nfs/dbraw/zinc/22/40/16/554224016.db2.gz YJGUUHVVFWNFOB-IBGZPJMESA-N -1 1 501.385 3.263 50 0 KGAAMM CC(C)C(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN(c4ncc(Br)cn4)CC3)c2c1 ZINC000036360634 554224010 /nfs/dbraw/zinc/22/40/10/554224010.db2.gz YJGUUHVVFWNFOB-LJQANCHMSA-N -1 1 501.385 3.263 50 0 KGAAMM CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1 ZINC000038140487 554263917 /nfs/dbraw/zinc/26/39/17/554263917.db2.gz NXUOUZFSIKKYOH-HXUWFJFHSA-N -1 1 543.596 3.488 50 0 KGAAMM CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1 ZINC000038140488 554263851 /nfs/dbraw/zinc/26/38/51/554263851.db2.gz NXUOUZFSIKKYOH-FQEVSTJZSA-N -1 1 543.596 3.488 50 0 KGAAMM COc1cccc(NC(=O)CN(C)C(=O)c2ccc(NC(=O)Cc3sc(N4CCCCC4)nc3[O-])cc2)c1 ZINC000038140794 554264425 /nfs/dbraw/zinc/26/44/25/554264425.db2.gz YRLNDXMDFNJTSG-JOCHJYFZSA-N -1 1 537.642 3.218 50 0 KGAAMM COc1cccc(NC(=O)CN(C)C(=O)c2ccc(NC(=O)Cc3sc(N4CCCCC4)nc3[O-])cc2)c1 ZINC000038140795 554264533 /nfs/dbraw/zinc/26/45/33/554264533.db2.gz YRLNDXMDFNJTSG-QFIPXVFZSA-N -1 1 537.642 3.218 50 0 KGAAMM COc1ccc(CN(C)C(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)c(OC)c1OC ZINC000038152201 554272027 /nfs/dbraw/zinc/27/20/27/554272027.db2.gz NGRLJNDSHXZAFI-OAQYLSRUSA-N -1 1 540.642 3.407 50 0 KGAAMM COc1ccc(CN(C)C(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)c(OC)c1OC ZINC000038152202 554271966 /nfs/dbraw/zinc/27/19/66/554271966.db2.gz NGRLJNDSHXZAFI-NRFANRHFSA-N -1 1 540.642 3.407 50 0 KGAAMM O=C(Nc1ccc2c(c1)OCO2)[C@H]1CC(=O)Nc2nc(N3CCC(Cc4ccccc4)CC3)[n-]c(=O)c21 ZINC000038828131 554277874 /nfs/dbraw/zinc/27/78/74/554277874.db2.gz JCSCQHBNFANYBY-IBGZPJMESA-N -1 1 501.543 3.022 50 0 KGAAMM O=C(Nc1ccc2c(c1)OCO2)[C@@H]1CC(=O)Nc2nc(N3CCC(Cc4ccccc4)CC3)[n-]c(=O)c21 ZINC000038828132 554277952 /nfs/dbraw/zinc/27/79/52/554277952.db2.gz JCSCQHBNFANYBY-LJQANCHMSA-N -1 1 501.543 3.022 50 0 KGAAMM CC(C)(C)OC(=O)N1CCN(CC(=O)[O-])CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1 ZINC000039959762 554281715 /nfs/dbraw/zinc/28/17/15/554281715.db2.gz NDHHFZCDHYVCTI-UHFFFAOYSA-N -1 1 530.663 3.098 50 0 KGAAMM COc1ccc(CNC(=O)CSc2ncc(S(=O)(=O)c3cc(Cl)cc(Cl)c3)c(=O)[n-]2)cc1 ZINC000046016343 554318465 /nfs/dbraw/zinc/31/84/65/554318465.db2.gz RINCKACJJQDKGT-UHFFFAOYSA-N -1 1 514.412 3.327 50 0 KGAAMM O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1 ZINC000059652366 554419844 /nfs/dbraw/zinc/41/98/44/554419844.db2.gz VERVEGOWZOQKEE-UHFFFAOYSA-N -1 1 539.513 3.289 50 0 KGAAMM O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1 ZINC000059652374 554419819 /nfs/dbraw/zinc/41/98/19/554419819.db2.gz DCEHINCHQVEJLF-UHFFFAOYSA-N -1 1 521.576 3.424 50 0 KGAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)cc1Cl ZINC000059652672 554420089 /nfs/dbraw/zinc/42/00/89/554420089.db2.gz ZQWBJKTYIUQQNA-UHFFFAOYSA-N -1 1 519.988 3.232 50 0 KGAAMM CCCCCC[C@@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2[O-])C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C ZINC000060184706 554502774 /nfs/dbraw/zinc/50/27/74/554502774.db2.gz UIFFUZWRFRDZJC-RNRURVQLSA-N -1 1 548.633 3.480 50 0 in-vivo KGAAMM CCCSc1nc(O)c([C@H](c2ccc(OC)c(O)c2)c2c(=O)nc(SCCC)n(C)c2[O-])c(=O)n1C ZINC000070460515 553594436 /nfs/dbraw/zinc/59/44/36/553594436.db2.gz VMKMMZIHASFJAY-INIZCTEOSA-N -1 1 534.660 3.184 50 0 KGAAMM COc1ccc(CCN2C(=O)[N-]C(=O)[C@]3(Cc4ccccc4N4CCN(c5ccccc5)C[C@@H]43)C2=O)cc1OC ZINC000070697484 553612786 /nfs/dbraw/zinc/61/27/86/553612786.db2.gz OZPJELXQAXGZCQ-DLFZDVPBSA-N -1 1 540.620 3.263 50 0 biogenic KGAAMM COc1ccc(CCN2C(=O)[N-]C(=O)[C@@]3(Cc4ccccc4N4CCN(c5ccccc5)C[C@@H]43)C2=O)cc1OC ZINC000070697489 553612839 /nfs/dbraw/zinc/61/28/39/553612839.db2.gz OZPJELXQAXGZCQ-JOMNFKBKSA-N -1 1 540.620 3.263 50 0 biogenic KGAAMM COc1ncc(-c2cc3n[nH]cc3c(-c3ncc(CN4C[C@@H](C)O[C@@H](C)C4)o3)c2)cc1[N-]S(C)(=O)=O ZINC000095938263 553715232 /nfs/dbraw/zinc/71/52/32/553715232.db2.gz NLUPPCTVKHDVIQ-GASCZTMLSA-N -1 1 512.592 3.269 50 0 in-vitro KGAAMM O=C(CCn1c(=O)sc2cc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)ccc21)N1CCCCC1 ZINC000096324078 553752097 /nfs/dbraw/zinc/75/20/97/553752097.db2.gz BADYATJTQSPQJL-UHFFFAOYSA-N -1 1 503.602 3.038 50 0 KGAAMM O=C(CCn1c(=O)sc2cc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)ccc21)N1CCOCC1 ZINC000096324094 553752160 /nfs/dbraw/zinc/75/21/60/553752160.db2.gz ADAUAMNMEQJBSV-UHFFFAOYSA-N -1 1 515.535 3.132 50 0 KGAAMM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)N3CCN(C(=O)c4ccco4)CC3)ccc2C)cc1 ZINC000097979377 553978790 /nfs/dbraw/zinc/97/87/90/553978790.db2.gz 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ZINC000100314771 554302462 /nfs/dbraw/zinc/30/24/62/554302462.db2.gz DZTIBBALVUACPR-ZEQRLZLVSA-N -1 1 553.575 3.197 50 0 KGAAMM CCCSc1nc(O)c(C(c2ccc(OC)c(O)c2)c2c(=O)nc(SCCC)n(C)c2[O-])c(=O)n1C ZINC000100509375 554408401 /nfs/dbraw/zinc/40/84/01/554408401.db2.gz YVIKNSIYGUSCAV-UHFFFAOYSA-N -1 1 534.660 3.184 50 0 KGAAMM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000100534434 554411785 /nfs/dbraw/zinc/41/17/85/554411785.db2.gz DWGNLUPSJMJNNZ-VMOHIOPYSA-N -1 1 559.438 3.284 50 0 KGAAMM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000100534438 554411827 /nfs/dbraw/zinc/41/18/27/554411827.db2.gz DWGNLUPSJMJNNZ-IYMWYRQMSA-N -1 1 559.438 3.284 50 0 KGAAMM COC(=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)c(N3C(=O)[C@@H]4CCCC[C@@H]4C3=O)c2)cc(C(=O)OC)c1 ZINC000100563566 554419229 /nfs/dbraw/zinc/41/92/29/554419229.db2.gz TYALYZQPGHFOHG-HDICACEKSA-N -1 1 534.974 3.394 50 0 KGAAMM COC(=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)c(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)cc(C(=O)OC)c1 ZINC000100563568 554419185 /nfs/dbraw/zinc/41/91/85/554419185.db2.gz TYALYZQPGHFOHG-ROUUACIJSA-N -1 1 534.974 3.394 50 0 KGAAMM CCCSc1nc(O)c([C@@H](c2ccc(OC)c(O)c2)c2c(=O)nc(SCCC)n(C)c2[O-])c(=O)n1C ZINC000101082054 554579140 /nfs/dbraw/zinc/57/91/40/554579140.db2.gz VMKMMZIHASFJAY-MRXNPFEDSA-N -1 1 534.660 3.184 50 0 KGAAMM CCOC(=O)c1oc2ccc(S(=O)(=O)[N-]c3cc4c(cc3N3CCCCC3)n(C)c(=O)c(=O)n4C)cc2c1C ZINC000101096751 554584663 /nfs/dbraw/zinc/58/46/63/554584663.db2.gz CMQXSGVMVOBOCW-UHFFFAOYSA-N -1 1 554.625 3.260 50 0 KGAAMM Cc1ccc(N2CC[NH+](Cc3cc(=O)[nH]c(N4CCN(C(=O)COc5ccc(Cl)cc5)CC4)n3)CC2)cc1C ZINC000101210434 554679007 /nfs/dbraw/zinc/67/90/07/554679007.db2.gz SFCCKRBEBTWXSL-UHFFFAOYSA-N -1 1 551.091 3.090 50 0 KGAAMM Cc1ccc(NC(=O)c2[n-]cnc2N=c2sc(C(=O)N3CCOCC3)c(N)n2-c2ccccc2)cc1 ZINC000101387000 554752933 /nfs/dbraw/zinc/75/29/33/554752933.db2.gz ZZBMHBSRJRTCLJ-JVCXMKTPSA-N -1 1 503.588 3.110 50 0 KGAAMM Cc1ccc(NC(=O)c2nc[n-]c2N=c2sc(C(=O)N3CCOCC3)c(N)n2-c2ccccc2)cc1 ZINC000101387000 554752929 /nfs/dbraw/zinc/75/29/29/554752929.db2.gz ZZBMHBSRJRTCLJ-JVCXMKTPSA-N -1 1 503.588 3.110 50 0 KGAAMM COc1cc2nc(=S)n3c([O-])c(CCC(=O)N4CCN(c5cc(Cl)ccc5C)CC4)[nH]c3c2cc1OC ZINC000101425502 554768542 /nfs/dbraw/zinc/76/85/42/554768542.db2.gz JUZUFRNYGQJWCQ-GOSISDBHSA-N -1 1 542.061 3.462 50 0 KGAAMM COc1cc2nc(=S)n3c([O-])c(CCC(=O)N4CCN(c5cc(Cl)ccc5C)CC4)[nH]c3c2cc1OC ZINC000101425506 554768474 /nfs/dbraw/zinc/76/84/74/554768474.db2.gz JUZUFRNYGQJWCQ-SFHVURJKSA-N -1 1 542.061 3.462 50 0 KGAAMM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CCC(=O)NCCCN1CCN(c3cccc(Cl)c3)CC1)c2=O ZINC000101623255 554810773 /nfs/dbraw/zinc/81/07/73/554810773.db2.gz LVDKSSUYLOKRDV-UHFFFAOYSA-N -1 1 544.077 3.218 50 0 KGAAMM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CCC(=O)NCCCN1CCN(c3cc(C)ccc3C)CC1)c2=O ZINC000101623741 554810671 /nfs/dbraw/zinc/81/06/71/554810671.db2.gz MOUOTTYQOPRLSL-UHFFFAOYSA-N -1 1 537.686 3.181 50 0 KGAAMM CC(C)(C)OC(=O)C[NH+](CC[C@](C)(NC(=O)OC(C)(C)C)C(=O)[O-])CC[C@](C)(NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000101781277 554838199 /nfs/dbraw/zinc/83/81/99/554838199.db2.gz AWLJFTJNUPJKTQ-UIOOFZCWSA-N -1 1 561.673 3.146 50 0 KGAAMM CC(C)(C)OC(=O)C[N@H+](CC[C@@](C)(NC(=O)OC(C)(C)C)C(=O)[O-])CC[C@](C)(NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000101781280 554838248 /nfs/dbraw/zinc/83/82/48/554838248.db2.gz AWLJFTJNUPJKTQ-WMPKNSHKSA-N -1 1 561.673 3.146 50 0 KGAAMM CC(C)(C)OC(=O)C[N@@H+](CC[C@@](C)(NC(=O)OC(C)(C)C)C(=O)[O-])CC[C@](C)(NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000101781280 554838246 /nfs/dbraw/zinc/83/82/46/554838246.db2.gz AWLJFTJNUPJKTQ-WMPKNSHKSA-N -1 1 561.673 3.146 50 0 KGAAMM CC(C)(C)OC(=O)C[NH+](CC[C@@](C)(NC(=O)OC(C)(C)C)C(=O)[O-])CC[C@@](C)(NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000101781284 554838204 /nfs/dbraw/zinc/83/82/04/554838204.db2.gz AWLJFTJNUPJKTQ-CLJLJLNGSA-N -1 1 561.673 3.146 50 0 KGAAMM CC(C)NC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)c4ccccc4Cl)ccc3n2)CC1 ZINC000101910109 554849401 /nfs/dbraw/zinc/84/94/01/554849401.db2.gz UUZSCLCIATZDFY-UHFFFAOYSA-N -1 1 546.049 3.034 50 0 KGAAMM CCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)c4ccccc4Cl)ccc3n2)CC1 ZINC000102314649 554911073 /nfs/dbraw/zinc/91/10/73/554911073.db2.gz XYIKRBWMMGJNSC-UHFFFAOYSA-N -1 1 546.049 3.035 50 0 KGAAMM COc1cc(CCNS(C)(=O)=O)c(S(=O)(=O)[N-]c2ccc(Oc3ccc4c(c3)OCO4)cc2)cc1OC ZINC000102451127 554931672 /nfs/dbraw/zinc/93/16/72/554931672.db2.gz HFCTZSDOKRQUCQ-UHFFFAOYSA-N -1 1 550.611 3.117 50 0 KGAAMM CCOC(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]2(C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)[C@@H]2c3ccccc3C=NN12 ZINC000102465532 554935702 /nfs/dbraw/zinc/93/57/02/554935702.db2.gz ZOEQKGZZYIVJKO-XZSHTLEFSA-N -1 1 552.587 3.380 50 0 KGAAMM CCOC(=O)N1CCN(C(=O)c2ccc(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c([N-]S(=O)(=O)c3ccc(F)cc3)c2)CC1 ZINC000102771678 555060620 /nfs/dbraw/zinc/06/06/20/555060620.db2.gz SIWFJGSPJWLDFL-GGAORHGYSA-N -1 1 623.707 3.326 50 0 KGAAMM COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc2N2CCOCC2)cc1 ZINC000102784375 555067271 /nfs/dbraw/zinc/06/72/71/555067271.db2.gz LQPWGTRVWKWKCF-UHFFFAOYSA-N -1 1 555.653 3.322 50 0 biogenic KGAAMM CCN(CC)c1ccc(NC(=O)c2ccc(OCC(N)=O)c(OC)c2)cc1S(=O)(=O)[N-]c1ccc(OC)cc1 ZINC000102885751 555116027 /nfs/dbraw/zinc/11/60/27/555116027.db2.gz ITAANXPTRVAWQM-UHFFFAOYSA-N -1 1 556.641 3.467 50 0 KGAAMM CCc1c(C)sc2nc(-c3ccc(C(=O)N4CCN(S(=O)(=O)c5ccc6c(c5)CC(=O)N6)CC4)cc3)[n-]c(=O)c12 ZINC000102897498 555137885 /nfs/dbraw/zinc/13/78/85/555137885.db2.gz RXYDEZQCHNSWLJ-UHFFFAOYSA-N -1 1 577.688 3.164 50 0 KGAAMM COc1cccc([N-]S(=O)(=O)c2cccc(-c3nnc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)o3)c2)c1 ZINC000102898771 555138516 /nfs/dbraw/zinc/13/85/16/555138516.db2.gz WDFOEDXWUASFCY-UHFFFAOYSA-N -1 1 556.622 3.234 50 0 KGAAMM O=C(COC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)Nc1cc2[nH]c(=O)[nH]c2cc1Br ZINC000102908383 555141631 /nfs/dbraw/zinc/14/16/31/555141631.db2.gz PEEWTECTFLSVBM-UHFFFAOYSA-N -1 1 545.371 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