smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc([N-]S(=O)(=O)c2cccnc2N2C[C@H]3OCCN(C)[C@@H]3C2)cc1 ZINC001164672361 719422182 /nfs/dbraw/zinc/42/21/82/719422182.db2.gz QXKUGCXELGCZBN-QZTJIDSGSA-N -1 3 418.519 1.800 20 0 HDADHM CC(=O)N(C)Cc1nnc2n1CCCN(C(F)(F)c1cc(Cl)nc(=S)[n-]1)C2 ZINC001164822994 720414333 /nfs/dbraw/zinc/41/43/33/720414333.db2.gz GHIHTQWBBZDOCY-UHFFFAOYSA-N -1 3 417.873 1.944 20 0 HDADHM CC(=O)[N-]S(=O)(=O)c1ccc(N2CC[C@H]3[C@H]2CCN3Cc2cccnc2)nc1 ZINC001164735718 720461445 /nfs/dbraw/zinc/46/14/45/720461445.db2.gz XXYGXNXSYXBZJS-ZWKOTPCHSA-N -1 3 401.492 1.155 20 0 HDADHM Cn1nc(C(=O)N[C@@]2(C(=O)[O-])CCCN(Cc3ccccc3)C2)c2ccccc2c1=O ZINC001123267449 939816600 /nfs/dbraw/zinc/81/66/00/939816600.db2.gz HBUIVWRPQYBQHM-QHCPKHFHSA-N -1 3 420.469 1.783 20 0 HDADHM COc1ccc(NC(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)cc1[N-]S(C)(=O)=O ZINC000673860836 1073828899 /nfs/dbraw/zinc/82/88/99/1073828899.db2.gz YNGIOCUGQVFPFQ-HOTGVXAUSA-N -1 3 412.512 1.130 20 0 HDADHM C[C@@]1(CNS(=O)(=O)c2ccc([N-]S(C)(=O)=O)c(F)c2)CCO[C@@H]1C1CC1 ZINC000466550441 1073863722 /nfs/dbraw/zinc/86/37/22/1073863722.db2.gz DKFDSQRUIISICT-CVEARBPZSA-N -1 3 406.501 1.681 20 0 HDADHM Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)c3nc4n(n3)CCCN4)cc2)cc1 ZINC000673922165 1073893330 /nfs/dbraw/zinc/89/33/30/1073893330.db2.gz RAWQFMMBFULPLU-UHFFFAOYSA-N -1 3 412.475 1.713 20 0 HDADHM O=C(CNc1ccccc1Cl)NCC(=O)Nc1cccc2c(=O)[nH][n-]c(=O)c12 ZINC000673925198 1073906208 /nfs/dbraw/zinc/90/62/08/1073906208.db2.gz HRIAPMXOISHVHY-UHFFFAOYSA-N -1 3 401.810 1.861 20 0 HDADHM CCOC(=O)c1nc(C2CCN(C(=O)c3[nH]cnc3C(=O)c3ccccc3)CC2)n[n-]1 ZINC000509177026 1073931960 /nfs/dbraw/zinc/93/19/60/1073931960.db2.gz DXWRWSFHDHKKFR-UHFFFAOYSA-N -1 3 422.445 1.955 20 0 HDADHM CC[C@@H]1OCC[C@H]1C(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)c1cc(=O)[n-]c(C2CC2)n1 ZINC001005020619 1073967920 /nfs/dbraw/zinc/96/79/20/1073967920.db2.gz JXOJZCAKKWDFPL-VJDWVQAOSA-N -1 3 400.479 1.736 20 0 HDADHM CN1CCN(CC2(C)CCN(C(=O)C(=O)N=c3nc(C(C)(C)C)[n-]s3)CC2)CC1 ZINC000543531830 1074017450 /nfs/dbraw/zinc/01/74/50/1074017450.db2.gz NKZDZOUAYBKCRT-UHFFFAOYSA-N -1 3 422.599 1.072 20 0 HDADHM C[C@H](NC(=O)CC(C)(C)C)C(=O)NCC[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000509196516 1074052938 /nfs/dbraw/zinc/05/29/38/1074052938.db2.gz NHJNBCYLRDUCOD-JTQLQIEISA-N -1 3 409.961 1.737 20 0 HDADHM Cc1nc[n-]c(=O)c1C(=O)NC[C@H]1CCCCCN1C(=O)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 ZINC001005501292 1074569843 /nfs/dbraw/zinc/56/98/43/1074569843.db2.gz PCMQSYQNOVRJCJ-NTCWUJLTSA-N -1 3 400.479 1.415 20 0 HDADHM O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)N2CCc3nc[n-]c(=O)c3C2)cc1 ZINC000429310055 1074673830 /nfs/dbraw/zinc/67/38/30/1074673830.db2.gz VVMGJOXFOVSOPU-UHFFFAOYSA-N -1 3 416.381 1.221 20 0 HDADHM COC(=O)c1cccc2[n-]c(NC(=O)CS[C@@H](C)C(=O)Nc3cc(C)on3)nc21 ZINC000438344167 1075103826 /nfs/dbraw/zinc/10/38/26/1075103826.db2.gz FQNYAZJHLWGFEC-JTQLQIEISA-N -1 3 417.447 2.345 20 0 HDADHM CCCNC(=O)c1ccc(NCC[N-]S(=O)(=O)c2ccc(Cl)s2)nc1 ZINC000443892586 1075127885 /nfs/dbraw/zinc/12/78/85/1075127885.db2.gz XTKOXPRTEJNZAJ-UHFFFAOYSA-N -1 3 402.929 2.327 20 0 HDADHM COc1ccc(S(=O)(=O)[N-]c2ccccc2CN2CCC[C@H](C(N)=O)C2)cn1 ZINC000509246427 1075148713 /nfs/dbraw/zinc/14/87/13/1075148713.db2.gz HJPGLPAARZBLCE-HNNXBMFYSA-N -1 3 404.492 1.588 20 0 HDADHM O=C(CCn1cc(Br)cn1)N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC000675482350 1075171803 /nfs/dbraw/zinc/17/18/03/1075171803.db2.gz RONTWLOBZOVRAM-UHFFFAOYSA-N -1 3 407.268 1.726 20 0 HDADHM CCNC(=O)c1ccc(NCC[N-]S(=O)(=O)c2cccc(Cl)c2Cl)nn1 ZINC000553602328 1075241666 /nfs/dbraw/zinc/24/16/66/1075241666.db2.gz PYMUTSFBEDHQKT-UHFFFAOYSA-N -1 3 418.306 1.924 20 0 HDADHM O=C(C[N-]S(=O)(=O)c1ccc(Cl)s1)N[C@@H]1CCN(C2CCCCC2)C1=O ZINC000675921602 1075291861 /nfs/dbraw/zinc/29/18/61/1075291861.db2.gz OWGJGIFWKRTRSM-GFCCVEGCSA-N -1 3 419.956 1.730 20 0 HDADHM CCOC(=O)c1cc(NC(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)[n-]n1 ZINC000543762727 1075296496 /nfs/dbraw/zinc/29/64/96/1075296496.db2.gz VQTHOMYHGMGLOS-UHFFFAOYSA-N -1 3 406.464 1.598 20 0 HDADHM CCOC(=O)c1cc(NC(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)n[n-]1 ZINC000543762727 1075296499 /nfs/dbraw/zinc/29/64/99/1075296499.db2.gz VQTHOMYHGMGLOS-UHFFFAOYSA-N -1 3 406.464 1.598 20 0 HDADHM CCOC(=O)c1ccc(NC(=O)CCC(=O)Nc2ccc3[nH]c(=O)[nH]c3n2)c([O-])c1 ZINC000537823795 1075302682 /nfs/dbraw/zinc/30/26/82/1075302682.db2.gz SOSWGTQHWVMHHZ-UHFFFAOYSA-N -1 3 413.390 1.903 20 0 HDADHM COc1cc(C(=O)NC[C@H](NS(=O)(=O)N(C)C)C2CCCC2)cc(OC)c1[O-] ZINC001626235905 1075330492 /nfs/dbraw/zinc/33/04/92/1075330492.db2.gz QNBZYFMUMNWFKI-AWEZNQCLSA-N -1 3 415.512 1.094 20 0 HDADHM COc1cc(OC)nc(NCC[N-]S(=O)(=O)c2cccc(Cl)c2Cl)n1 ZINC000553602943 1075336094 /nfs/dbraw/zinc/33/60/94/1075336094.db2.gz WATBZWUOHYBSLY-UHFFFAOYSA-N -1 3 407.279 2.191 20 0 HDADHM Cc1c(C(=O)[N-]n2cnc3ccccc3c2=O)nnn1-c1cccc2c1CCN(C)C2 ZINC000731457329 1075364949 /nfs/dbraw/zinc/36/49/49/1075364949.db2.gz ZPHSDFRWXZHDQQ-UHFFFAOYSA-N -1 3 415.457 1.657 20 0 HDADHM Cc1ccn2c(c1)nnc2NC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2F)c[nH]1 ZINC000446886230 1075372164 /nfs/dbraw/zinc/37/21/64/1075372164.db2.gz FFRRWNHADMYJOK-UHFFFAOYSA-N -1 3 414.422 2.558 20 0 HDADHM C[C@@H]1CN(c2ccc([N-]S(=O)(=O)c3ccc4c(c3)C(=O)NC4=O)cc2)C[C@H](C)O1 ZINC000731596527 1075404960 /nfs/dbraw/zinc/40/49/60/1075404960.db2.gz OCYRICWONYEJIB-BETUJISGSA-N -1 3 415.471 1.985 20 0 HDADHM COC(=O)c1ccc(F)cc1S(=O)(=O)[N-]CCN1CCc2ccccc2C1=O ZINC000466723109 1075462681 /nfs/dbraw/zinc/46/26/81/1075462681.db2.gz QNNZLIUMUQBOIX-UHFFFAOYSA-N -1 3 406.435 1.589 20 0 HDADHM O=C(c1c(F)ccc(S(=O)(=O)[N-]C2CC2)c1F)N1CCO[C@@]2(CCCOC2)C1 ZINC000804130696 1075509055 /nfs/dbraw/zinc/50/90/55/1075509055.db2.gz QLLLICXRIGBUSO-SFHVURJKSA-N -1 3 416.446 1.427 20 0 HDADHM CCc1nc(C(=O)[N-]c2ncn(CC(=O)NC)n2)nn1-c1c(Cl)cccc1Cl ZINC000460585495 1075534320 /nfs/dbraw/zinc/53/43/20/1075534320.db2.gz UOFVZXATTJSTHY-UHFFFAOYSA-N -1 3 423.264 1.726 20 0 HDADHM O=C(c1cc(=O)c2cc(Br)ccc2[n-]1)N1CCN([C@@H]2CCOC2)CC1 ZINC000676388743 1075534791 /nfs/dbraw/zinc/53/47/91/1075534791.db2.gz UAHJNMHURISTAC-CYBMUJFWSA-N -1 3 406.280 1.837 20 0 HDADHM C[C@H](CC(=O)N1CCN(c2ccccn2)CC1)[N-]S(=O)(=O)c1cccnc1Cl ZINC000731892394 1075557974 /nfs/dbraw/zinc/55/79/74/1075557974.db2.gz KQGQLPYMEBFTLN-CQSZACIVSA-N -1 3 423.926 1.536 20 0 HDADHM C[C@H](CC(=O)NCc1ccc2c(c1)OCO2)[N-]S(=O)(=O)c1cccnc1Cl ZINC000731892193 1075558224 /nfs/dbraw/zinc/55/82/24/1075558224.db2.gz GDRDLCABYOAULT-LLVKDONJSA-N -1 3 411.867 1.837 20 0 HDADHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)Nc1ccn(Cc2ccccc2)n1 ZINC000618167499 1075567051 /nfs/dbraw/zinc/56/70/51/1075567051.db2.gz BTNBGKJGGYXVDT-ZDUSSCGKSA-N -1 3 403.464 1.842 20 0 HDADHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)Nc1ccccc1O[C@H]1CCOC1 ZINC000470771321 1075570265 /nfs/dbraw/zinc/57/02/65/1075570265.db2.gz DIKOGMNYYJRXPU-JTQLQIEISA-N -1 3 410.224 1.518 20 0 HDADHM C=CC(=O)NCCNC(=O)c1cc(S(=O)(=O)[N-]C2CC2)c(Cl)cc1Cl ZINC000732102342 1075613980 /nfs/dbraw/zinc/61/39/80/1075613980.db2.gz VXRFXJNSESYELW-UHFFFAOYSA-N -1 3 406.291 1.466 20 0 HDADHM COc1ccc(CN(C)C(=O)C2([N-]S(=O)(=O)c3c(C)noc3C)CCCC2)cn1 ZINC000676668446 1075637373 /nfs/dbraw/zinc/63/73/73/1075637373.db2.gz NOGDQVFMRWILCW-UHFFFAOYSA-N -1 3 422.507 1.945 20 0 HDADHM O=C1[C@@H]2C[C@H](F)CN2C(=O)N1CC[N-]S(=O)(=O)c1cccc(Cl)c1Cl ZINC000804188372 1075638801 /nfs/dbraw/zinc/63/88/01/1075638801.db2.gz MNZFVIFJLTYJAA-WPRPVWTQSA-N -1 3 410.254 1.646 20 0 HDADHM COC(=O)c1cc(S(=O)(=O)[N-]CC(=O)OCC2CC2)c(Br)cc1F ZINC000732219048 1075672206 /nfs/dbraw/zinc/67/22/06/1075672206.db2.gz DELBADADYRUKQZ-UHFFFAOYSA-N -1 3 424.244 1.606 20 0 HDADHM CC(=O)Oc1cn(C(C)=O)c2ccc(Br)c(-n3[n-]c(=O)nc3CN)c12 ZINC001168760986 1075674503 /nfs/dbraw/zinc/67/45/03/1075674503.db2.gz JKUQYNOWTWFMSO-UHFFFAOYSA-N -1 3 408.212 1.734 20 0 HDADHM CC(C)N1C(=S)N=NC1[C@@H]1CCCN(C(=O)CNC(=O)c2ccc([O-])cc2)C1 ZINC000732304996 1075694031 /nfs/dbraw/zinc/69/40/31/1075694031.db2.gz CNCOMYMCJZTOEZ-CQSZACIVSA-N -1 3 403.508 1.989 20 0 HDADHM CN(C(=O)CN1CCN(C(=O)c2nnc3ccccc3c2[O-])CC1)C1CCCCC1 ZINC000732285666 1075698112 /nfs/dbraw/zinc/69/81/12/1075698112.db2.gz FBSAPHDPIPVXSI-UHFFFAOYSA-N -1 3 411.506 1.884 20 0 HDADHM C[C@H](OC(=O)c1ccc2c(c1)C(=O)[N-]C2=O)C(=O)NC[C@@H]1COc2ccccc2O1 ZINC000732338961 1075708994 /nfs/dbraw/zinc/70/89/94/1075708994.db2.gz BAEYERDEHHSEDG-WCQYABFASA-N -1 3 410.382 1.072 20 0 HDADHM CC(C)NC(=O)c1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)[N-]C2=O ZINC000732340462 1075710626 /nfs/dbraw/zinc/71/06/26/1075710626.db2.gz VNWPHGNCIOIGAJ-UHFFFAOYSA-N -1 3 409.398 1.504 20 0 HDADHM C[C@H](NC(=O)N1CC[C@@H](N(C)Cc2cc(=O)[n-]c(N)n2)C1)c1c(F)cccc1F ZINC000443486956 1075713115 /nfs/dbraw/zinc/71/31/15/1075713115.db2.gz HTPOWBAAKWELHD-WCQYABFASA-N -1 3 406.437 2.020 20 0 HDADHM Cc1onc(N)c1S(=O)(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2[O-])CC1 ZINC000521317876 1075718000 /nfs/dbraw/zinc/71/80/00/1075718000.db2.gz BKOPPGJXRLTPRS-UHFFFAOYSA-N -1 3 414.871 1.964 20 0 HDADHM Nc1nnc(CCNC(=O)c2c[n-]c3c(Cl)cc(Br)cc3c2=O)o1 ZINC000557006961 1075738786 /nfs/dbraw/zinc/73/87/86/1075738786.db2.gz HGOFZWYVCHGONP-UHFFFAOYSA-N -1 3 412.631 1.882 20 0 HDADHM Nc1ccnc(CNC(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3F)c2)n1 ZINC000531888992 1075746729 /nfs/dbraw/zinc/74/67/29/1075746729.db2.gz RLIZMGZGHDLUAZ-UHFFFAOYSA-N -1 3 401.423 1.929 20 0 HDADHM C[C@@H](CS(C)(=O)=O)N(C)C(=O)c1ccc(F)c(S(=O)(=O)[N-]C(C)(C)C)c1 ZINC000732646577 1075813196 /nfs/dbraw/zinc/81/31/96/1075813196.db2.gz UAXPMUZIDQVEKJ-NSHDSACASA-N -1 3 408.517 1.408 20 0 HDADHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N1CCCC[C@@H]1C(=O)OC(C)(C)C ZINC000611158901 1075861176 /nfs/dbraw/zinc/86/11/76/1075861176.db2.gz MIXPZQIQWGRWJE-GXTWGEPZSA-N -1 3 415.512 1.681 20 0 HDADHM COc1ccc(CC(=O)[N-]OCC(=O)Nc2cccc(C(=O)N(C)C)c2)cc1OC ZINC000732806508 1075862717 /nfs/dbraw/zinc/86/27/17/1075862717.db2.gz MWHKMCJMRFYICY-UHFFFAOYSA-N -1 3 415.446 1.635 20 0 HDADHM CCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N[C@H](C(=O)OC)C(C)(C)C)cc1F ZINC000611277716 1075890506 /nfs/dbraw/zinc/89/05/06/1075890506.db2.gz RETUNSLCLVRWNQ-CQSZACIVSA-N -1 3 424.516 1.843 20 0 HDADHM COC(=O)c1csc(NC(=O)[C@H](C)[N-]S(=O)(=O)c2c(C)noc2C)c1C ZINC000611461518 1075941731 /nfs/dbraw/zinc/94/17/31/1075941731.db2.gz GQDCXSQTSOLAEP-VIFPVBQESA-N -1 3 401.466 1.753 20 0 HDADHM O=C(NCCCOC[C@@H]1CCCO1)c1c(F)ccc(S(=O)(=O)[N-]C2CC2)c1F ZINC000733156418 1075989994 /nfs/dbraw/zinc/98/99/94/1075989994.db2.gz LKRSTKXGQHMPKO-ZDUSSCGKSA-N -1 3 418.462 1.721 20 0 HDADHM C[C@H]([C@@H](C)S(C)(=O)=O)N(C)C(=O)c1ccc(F)c(S(=O)(=O)[N-]C(C)(C)C)c1 ZINC000733226570 1076016168 /nfs/dbraw/zinc/01/61/68/1076016168.db2.gz WNSNPELVXHUATJ-VXGBXAGGSA-N -1 3 422.544 1.796 20 0 HDADHM CS(=O)(=O)[N-]c1ccc(C(=O)OCC(=O)Nc2nnc([C@H]3CCCO3)o2)cc1 ZINC000727503904 1076138975 /nfs/dbraw/zinc/13/89/75/1076138975.db2.gz CHXRJGUPOCZONU-GFCCVEGCSA-N -1 3 410.408 1.088 20 0 HDADHM O=C(COC(=O)CNC(=O)c1ccc([O-])cc1)NCCOc1ccc(Cl)cc1 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