smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(Cc1ccccc1)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000033253822 521374277 /nfs/dbraw/zinc/37/42/77/521374277.db2.gz LNJQOYMJFHZDAN-UHFFFAOYSA-N -2 1 489.391 4.975 50 0 JJAAML Cc1cc(C)cc(S(=O)(=O)[N-]c2cnc(N3CC=C(c4ccccc4C)CC3)c(C(=O)[O-])c2)c1 ZINC000035397809 569688467 /nfs/dbraw/zinc/68/84/67/569688467.db2.gz MGIUFVRYINFAKI-UHFFFAOYSA-N -2 1 477.586 4.800 50 0 JJAAML CCCCCCN1N=C(C)C(=C([O-])c2ccc(C(=O)c3c(C)[n-]n(CCCCCC)c3=O)cc2)C1=O ZINC000108296555 569859490 /nfs/dbraw/zinc/85/94/90/569859490.db2.gz CQXDGWHZCNNGNX-ZEQRLZLVSA-N -2 1 494.636 4.881 50 0 JJAAML CCOc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N(CC)Cc2ccccc2)cc1 ZINC000033253829 521208218 /nfs/dbraw/zinc/20/82/18/521208218.db2.gz WZOWGYZCZQKGAM-UHFFFAOYSA-N -2 1 454.548 4.611 50 0 JJAAML Cc1noc(C)c1CCN(C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C(C)C)cc1 ZINC000033254131 526488734 /nfs/dbraw/zinc/48/87/34/526488734.db2.gz TZJJFFMUMXTRNL-UHFFFAOYSA-N -2 1 471.579 4.593 50 0 JJAAML Cc1ccc(C(=O)Nc2ccc(C(=O)[O-])cc2)cc1S(=O)(=O)[N-]c1ccc(Br)cc1 ZINC000001226912 553935999 /nfs/dbraw/zinc/93/59/99/553935999.db2.gz LNSYRSYBSVNHER-UHFFFAOYSA-N -2 1 489.347 4.509 50 0 JJAAML Cc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3ccc(C)cc3C)C[C@@H]2C)c1 ZINC000032971171 569603652 /nfs/dbraw/zinc/60/36/52/569603652.db2.gz QQBRIDKXESCTMD-NRFANRHFSA-N -2 1 493.629 4.826 50 0 JJAAML CCCCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2cccc(C)c2)cc1C(=O)[O-] ZINC000035397579 569688325 /nfs/dbraw/zinc/68/83/25/569688325.db2.gz OSFFYEKFINJAOG-UHFFFAOYSA-N -2 1 453.564 4.696 50 0 JJAAML O=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)cc1 ZINC000020478359 526270530 /nfs/dbraw/zinc/27/05/30/526270530.db2.gz YTPZZZULCXTICZ-HZPDHXFCSA-N -2 1 471.362 4.624 50 0 JJAAML O=C([O-])[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)cc1 ZINC000020478355 526319724 /nfs/dbraw/zinc/31/97/24/526319724.db2.gz YTPZZZULCXTICZ-HOTGVXAUSA-N -2 1 471.362 4.624 50 0 JJAAML CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O ZINC000008218174 554564387 /nfs/dbraw/zinc/56/43/87/554564387.db2.gz QIOOKVHMPPJVHS-YFVJMOTDSA-N -3 1 462.309 4.749 50 0 in-vitro JJAAML CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O ZINC000008218174 554564390 /nfs/dbraw/zinc/56/43/90/554564390.db2.gz QIOOKVHMPPJVHS-YFVJMOTDSA-N -3 1 462.309 4.749 50 0 in-vitro JJAAML COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000015768788 555987373 /nfs/dbraw/zinc/98/73/73/555987373.db2.gz DZNMONHQFQZZQO-OAQYLSRUSA-N -2 1 463.873 4.830 50 0 JJAAML CC(C)c1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3ccccc3F)CC2)cc1 ZINC000032961952 569602579 /nfs/dbraw/zinc/60/25/79/569602579.db2.gz OAFSHFMQZCEPPI-UHFFFAOYSA-N -2 1 497.592 4.775 50 0 JJAAML Cc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3ccc(C)c(C)c3)C[C@H]2C)c1 ZINC000032971172 569603729 /nfs/dbraw/zinc/60/37/29/569603729.db2.gz ZEIRZMUCJCTLMO-OAQYLSRUSA-N -2 1 493.629 4.826 50 0 JJAAML CC(C)Cc1ccc(S(=O)(=O)[N-]c2cnc(N(CC(C)C)CC(C)C)c(C(=O)[O-])c2)cc1 ZINC000064843363 569637903 /nfs/dbraw/zinc/63/79/03/569637903.db2.gz PZIQNUBGRYWFMW-UHFFFAOYSA-N -2 1 461.628 4.898 50 0 JJAAML O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(Cl)cc3)c2)cc1 ZINC000003085203 526379512 /nfs/dbraw/zinc/37/95/12/526379512.db2.gz CYJQCNOWDSYMOT-UHFFFAOYSA-N -2 1 465.314 4.745 50 0 JJAAML CCc1cc2c([n-]c(=S)n([N-]C(=O)c3cc(Br)c(Br)s3)c2=O)s1 ZINC000020192004 555692989 /nfs/dbraw/zinc/69/29/89/555692989.db2.gz DVAFGTQJAHEPPS-UHFFFAOYSA-N -2 1 495.243 4.653 50 0 JJAAML Cc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3ccc(C)cc3C)C[C@H]2C)c1 ZINC000032971170 569603569 /nfs/dbraw/zinc/60/35/69/569603569.db2.gz QQBRIDKXESCTMD-OAQYLSRUSA-N -2 1 493.629 4.826 50 0 JJAAML CCCCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2ccc(F)cc2)cc1C(=O)[O-] ZINC000035397568 569688210 /nfs/dbraw/zinc/68/82/10/569688210.db2.gz JIEFTXFMTMRRHC-UHFFFAOYSA-N -2 1 457.527 4.526 50 0 JJAAML CCCCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1C(=O)[O-] ZINC000035397577 569688216 /nfs/dbraw/zinc/68/82/16/569688216.db2.gz JURWBXWXEQTDLI-UHFFFAOYSA-N -2 1 475.517 4.666 50 0 JJAAML CCOc1ccc(S(=O)(=O)[N-]c2cnc(N3CC=C(c4ccccc4C)CC3)c(C(=O)[O-])c2)cc1 ZINC000035397802 569688476 /nfs/dbraw/zinc/68/84/76/569688476.db2.gz CQVBKAXLVOPNRO-UHFFFAOYSA-N -2 1 493.585 4.581 50 0 JJAAML CCCCN(CC)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000033253999 520484996 /nfs/dbraw/zinc/48/49/96/520484996.db2.gz ZFZZMTHGLIQWTF-UHFFFAOYSA-N -2 1 455.374 4.575 50 0 JJAAML O=S(=O)([N-]c1cccc(S(=O)(=O)[N-]c2ccc(SC(F)F)cc2)c1)c1cccs1 ZINC000016127862 527252917 /nfs/dbraw/zinc/25/29/17/527252917.db2.gz FWAUPGPDWVJRFE-UHFFFAOYSA-N -2 1 476.573 4.664 50 0 JJAAML CCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3cccc(C)c3)[C@@H](C)C2)cc1 ZINC000032971174 569603690 /nfs/dbraw/zinc/60/36/90/569603690.db2.gz IUIHMHWSBGEHLP-FQEVSTJZSA-N -2 1 493.629 4.772 50 0 JJAAML CC(C)CN(CC(C)C)c1ncc([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)[O-] ZINC000064843365 569637905 /nfs/dbraw/zinc/63/79/05/569637905.db2.gz RYDMQUBJVWKEST-UHFFFAOYSA-N -2 1 461.628 4.997 50 0 JJAAML Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3cccc(C)c3)[C@@H](C)C2)cc1 ZINC000032971163 569603588 /nfs/dbraw/zinc/60/35/88/569603588.db2.gz HHFDYMFNTXCCHH-FQEVSTJZSA-N -2 1 479.602 4.518 50 0 JJAAML Cc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3cc(F)ccc3C)C[C@H]2C)c1 ZINC000032971177 569603592 /nfs/dbraw/zinc/60/35/92/569603592.db2.gz APDHSYLXKIZMPE-LJQANCHMSA-N -2 1 497.592 4.657 50 0 JJAAML Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3cccc(C)c3)[C@H](C)C2)cc1 ZINC000032971162 569603735 /nfs/dbraw/zinc/60/37/35/569603735.db2.gz HHFDYMFNTXCCHH-HXUWFJFHSA-N -2 1 479.602 4.518 50 0 JJAAML Cc1ccc(S(=O)(=O)[N-]c2cnc(N3CCC(Cc4ccccc4)CC3)c(C(=O)[O-])c2)c(C)c1 ZINC000064843208 569637799 /nfs/dbraw/zinc/63/77/99/569637799.db2.gz NJQWBLHDGCLITF-UHFFFAOYSA-N -2 1 479.602 4.657 50 0 JJAAML CCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2ccc(CC(C)C)cc2)cc1C(=O)[O-] ZINC000064843194 569637826 /nfs/dbraw/zinc/63/78/26/569637826.db2.gz MKEZKMAIFPMRIJ-UHFFFAOYSA-N -2 1 467.591 4.806 50 0 JJAAML CCCCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2ccccc2C)cc1C(=O)[O-] ZINC000064843401 569637965 /nfs/dbraw/zinc/63/79/65/569637965.db2.gz QEXUNUBURKKDKG-UHFFFAOYSA-N -2 1 453.564 4.696 50 0 JJAAML CN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)[O-] ZINC000064843290 569637991 /nfs/dbraw/zinc/63/79/91/569637991.db2.gz CZAKSKBFBSMWAS-UHFFFAOYSA-N -2 1 453.564 4.515 50 0 JJAAML O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(F)cc2)cnc1N(Cc1ccccc1)Cc1ccccc1 ZINC000035397368 569688084 /nfs/dbraw/zinc/68/80/84/569688084.db2.gz LLFGNGJHBGCJRS-UHFFFAOYSA-N -2 1 491.544 4.927 50 0 JJAAML Cc1ccc(S(=O)(=O)[N-]c2cnc(N3CC=C(c4ccccc4C)CC3)c(C(=O)[O-])c2)cc1C ZINC000035397796 569688386 /nfs/dbraw/zinc/68/83/86/569688386.db2.gz HZKACMQMKCNPFY-UHFFFAOYSA-N -2 1 477.586 4.800 50 0 JJAAML O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2ccc3[nH]c(-c4ccccc4Cl)nc3c2)cc1 ZINC000040156325 569821182 /nfs/dbraw/zinc/82/11/82/569821182.db2.gz SSAIVQHQUZDFMJ-UHFFFAOYSA-N -2 1 455.923 4.701 50 0 JJAAML CCN(Cc1ccccc1)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000033253826 521373909 /nfs/dbraw/zinc/37/39/09/521373909.db2.gz LTGNYOJOKSDKJO-UHFFFAOYSA-N -2 1 474.966 4.874 50 0 JJAAML CCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3cccc(C)c3)[C@H](C)C2)cc1 ZINC000035239931 524017411 /nfs/dbraw/zinc/01/74/11/524017411.db2.gz IUIHMHWSBGEHLP-HXUWFJFHSA-N -2 1 493.629 4.772 50 0 JJAAML O=C([O-])c1ccc(N2CCC(Cc3ccccc3)CC2)c([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1 ZINC000033253839 526373001 /nfs/dbraw/zinc/37/30/01/526373001.db2.gz FEKMSJDNKMAPQS-UHFFFAOYSA-N -2 1 486.540 4.923 50 0 JJAAML COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 ZINC000015768785 555987441 /nfs/dbraw/zinc/98/74/41/555987441.db2.gz DZNMONHQFQZZQO-NRFANRHFSA-N -2 1 463.873 4.830 50 0 JJAAML CCOC(=O)c1c(C)oc2c1cc([N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1)c1ccccc21 ZINC000008439334 562939332 /nfs/dbraw/zinc/93/93/32/562939332.db2.gz XQKICVOICWEGPA-UHFFFAOYSA-N -2 1 453.472 4.570 50 0 JJAAML Cc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3cc(F)ccc3C)C[C@@H]2C)c1 ZINC000032971178 569603578 /nfs/dbraw/zinc/60/35/78/569603578.db2.gz APDHSYLXKIZMPE-IBGZPJMESA-N -2 1 497.592 4.657 50 0 JJAAML Cc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3cccc(C)c3)C[C@@H]2C)c1 ZINC000032971180 569603687 /nfs/dbraw/zinc/60/36/87/569603687.db2.gz NBMSWFAKCRGFNT-FQEVSTJZSA-N -2 1 479.602 4.518 50 0 JJAAML Cc1ccc(S(=O)(=O)[N-]c2cnc(N3CC=C(c4ccccc4C)CC3)c(C(=O)[O-])c2)c(C)c1 ZINC000035397794 569688365 /nfs/dbraw/zinc/68/83/65/569688365.db2.gz XOXVTYFKCJQUEW-UHFFFAOYSA-N -2 1 477.586 4.800 50 0 JJAAML O=C([O-])c1ccc2c(c1)C(=O)N(c1cc(NC(=O)c3ccc4ccccc4c3[O-])ccc1Cl)C2=O ZINC000001508503 194126566 /nfs/dbraw/zinc/12/65/66/194126566.db2.gz XUAWMXNTQAJGIJ-UHFFFAOYSA-N -2 1 486.867 4.950 50 0 JJAAML CN(Cc1ccccc1)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000033253903 523355317 /nfs/dbraw/zinc/35/53/17/523355317.db2.gz AWQNMDRQEOPUDG-UHFFFAOYSA-N -2 1 475.364 4.585 50 0 JJAAML Cc1cc(C)c(S(=O)(=O)[N-]c2cnc(N3CCC(Cc4ccccc4)CC3)c(C(=O)[O-])c2)c(C)c1 ZINC000064843203 569637824 /nfs/dbraw/zinc/63/78/24/569637824.db2.gz OIAQUSDXHGZROV-UHFFFAOYSA-N -2 1 493.629 4.965 50 0 JJAAML CCc1ccc(S(=O)(=O)[N-]c2cnc(N3CC=C(c4ccccc4C)CC3)c(C(=O)[O-])c2)cc1 ZINC000035397798 569688408 /nfs/dbraw/zinc/68/84/08/569688408.db2.gz SRAGWEIJHYFJNE-UHFFFAOYSA-N -2 1 477.586 4.745 50 0 JJAAML CCn1nc(C)c(CCN(C)c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(C(C)C)cc2)c1C ZINC000033254139 523633787 /nfs/dbraw/zinc/63/37/87/523633787.db2.gz YODJDOYVQSNVMI-UHFFFAOYSA-N -2 1 498.649 4.821 50 0 JJAAML CCc1ccc(S(=O)(=O)[N-]c2cnc(N3CCC(Cc4ccccc4)CC3)c(C(=O)[O-])c2)cc1 ZINC000021883347 524018365 /nfs/dbraw/zinc/01/83/65/524018365.db2.gz BANHSXBIEIQDTP-UHFFFAOYSA-N -2 1 479.602 4.602 50 0 JJAAML COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCC(Cc3ccccc3)CC2)cc1 ZINC000033253834 525078116 /nfs/dbraw/zinc/07/81/16/525078116.db2.gz LYABSYHDNBAYBD-UHFFFAOYSA-N -2 1 480.586 4.653 50 0 JJAAML COc1ccccc1[N-]S(=O)(=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)ccc1Cl ZINC000009403091 555161290 /nfs/dbraw/zinc/16/12/90/555161290.db2.gz GXGHWYDBZZRZMN-UHFFFAOYSA-N -2 1 487.386 4.604 50 0 JJAAML CC(=O)c1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCC(Cc3ccccc3)CC2)cc1 ZINC000032971095 569603733 /nfs/dbraw/zinc/60/37/33/569603733.db2.gz CLEFQRSNOWXRMM-UHFFFAOYSA-N -2 1 492.597 4.847 50 0 JJAAML CC(=O)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1 ZINC000002773314 554338214 /nfs/dbraw/zinc/33/82/14/554338214.db2.gz JGMPZMZWTCRPCH-UHFFFAOYSA-N -2 1 480.652 4.682 50 0 JJAAML O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1 ZINC000009126910 554921463 /nfs/dbraw/zinc/92/14/63/554921463.db2.gz PBFIIUXJCNLCPI-UHFFFAOYSA-N -2 1 492.475 4.776 50 0 JJAAML Cc1oc2ccc([N-]S(=O)(=O)c3ccc(C(=O)[O-])cc3)cc2c1C(=O)OCc1ccccc1 ZINC000008439332 569589833 /nfs/dbraw/zinc/58/98/33/569589833.db2.gz XAFZNDUQBOEOQP-UHFFFAOYSA-N -2 1 465.483 4.597 50 0 JJAAML Cc1cc(C)cc(S(=O)(=O)[N-]c2cnc(N3CCC(Cc4ccccc4)CC3)c(C(=O)[O-])c2)c1 ZINC000064843217 569637797 /nfs/dbraw/zinc/63/77/97/569637797.db2.gz OQRZSEHOLPFGNJ-UHFFFAOYSA-N -2 1 479.602 4.657 50 0 JJAAML CCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)cc1C(=O)[O-] ZINC000035397229 569687930 /nfs/dbraw/zinc/68/79/30/569687930.db2.gz VWIPHYRVDWBJGZ-UHFFFAOYSA-N -2 1 453.564 4.731 50 0 JJAAML COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N(CC(C)C)CC(C)C)cc1Cl ZINC000033254017 525076436 /nfs/dbraw/zinc/07/64/36/525076436.db2.gz LFHBHUBELORHSP-UHFFFAOYSA-N -2 1 469.003 4.966 50 0 JJAAML O=C([O-])c1ccc(N2CCC(Cc3ccccc3)CC2)c([N-]S(=O)(=O)c2cccc(F)c2)c1 ZINC000033253836 526373178 /nfs/dbraw/zinc/37/31/78/526373178.db2.gz VYMZSDDYYYKIDQ-UHFFFAOYSA-N -2 1 468.550 4.784 50 0 JJAAML Cc1ccc([N-]S(=O)(=O)c2cccs2)cc1S(=O)(=O)[N-]c1cccc(C(F)(F)F)c1 ZINC000009493905 555277098 /nfs/dbraw/zinc/27/70/98/555277098.db2.gz SJOYEVUJOCIVRA-UHFFFAOYSA-N -2 1 476.523 4.677 50 0 JJAAML Cc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3cc(C)ccc3C)C[C@@H]2C)c1 ZINC000032971167 569603622 /nfs/dbraw/zinc/60/36/22/569603622.db2.gz DPQXEFHSWWWRSJ-NRFANRHFSA-N -2 1 493.629 4.826 50 0 JJAAML Cc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3cc(C)cc(C)c3)C[C@H]2C)c1 ZINC000032971181 569603626 /nfs/dbraw/zinc/60/36/26/569603626.db2.gz BMZAIUMUFLBKMW-OAQYLSRUSA-N -2 1 493.629 4.826 50 0 JJAAML Cc1c(Cl)cccc1S(=O)(=O)[N-]c1cnc(N(CC(C)C)CC(C)C)c(C(=O)[O-])c1 ZINC000064843368 569637925 /nfs/dbraw/zinc/63/79/25/569637925.db2.gz ZFXBHMPBRRSYML-UHFFFAOYSA-N -2 1 453.992 4.661 50 0 JJAAML CC(C)CN(CC(C)C)c1ncc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)cc1C(=O)[O-] ZINC000064843358 569637949 /nfs/dbraw/zinc/63/79/49/569637949.db2.gz JHFZSFYOAZUCSP-UHFFFAOYSA-N -2 1 459.612 4.578 50 0 JJAAML CC1CCN(c2ncc([N-]S(=O)(=O)c3ccc(C4CCCCC4)cc3)cc2C(=O)[O-])CC1 ZINC000035397329 569688082 /nfs/dbraw/zinc/68/80/82/569688082.db2.gz SPEYKMHFWWQZPH-UHFFFAOYSA-N -2 1 457.596 4.865 50 0 JJAAML O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1)c1ccc(Cl)s1 ZINC000089774661 569719640 /nfs/dbraw/zinc/71/96/40/569719640.db2.gz PIZRFWJLBJQXGL-UHFFFAOYSA-N -2 1 463.389 4.657 50 0 JJAAML CCCCCCN1N=C(C)C(=C([O-])c2ccc(C(=O)c3c(C)[n-]n(CCCCCC)c3=O)cc2)C1=O ZINC000108296561 569859494 /nfs/dbraw/zinc/85/94/94/569859494.db2.gz CQXDGWHZCNNGNX-DNQXCXABSA-N -2 1 494.636 4.881 50 0 JJAAML COc1ccccc1[N-]S(=O)(=O)c1cc([N-]S(=O)(=O)c2cc(C)ccc2C)ccc1Cl ZINC000012630694 195062636 /nfs/dbraw/zinc/06/26/36/195062636.db2.gz UNYXZZCUTIDZQK-UHFFFAOYSA-N -2 1 480.995 4.567 50 0 JJAAML O=C([O-])[C@H]1CCCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)cc1 ZINC000020478362 526321198 /nfs/dbraw/zinc/32/11/98/526321198.db2.gz YTPZZZULCXTICZ-CVEARBPZSA-N -2 1 471.362 4.624 50 0 JJAAML Cc1ccc(C(=O)Nc2ccc(Br)cc2)cc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1 ZINC000006166215 554513967 /nfs/dbraw/zinc/51/39/67/554513967.db2.gz KXTJEGKPHKWDJL-UHFFFAOYSA-N -2 1 489.347 4.509 50 0 JJAAML CC(C)c1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000032961906 556579721 /nfs/dbraw/zinc/57/97/21/556579721.db2.gz KMTVOKFKJSUBLO-UHFFFAOYSA-N -2 1 497.592 4.775 50 0 JJAAML CCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)[O-] ZINC000035397237 569687894 /nfs/dbraw/zinc/68/78/94/569687894.db2.gz UPJODULZTRUTKJ-UHFFFAOYSA-N -2 1 467.591 4.905 50 0 JJAAML Cc1ccccc1C1=CCN(c2ncc([N-]S(=O)(=O)c3cc(F)ccc3C)cc2C(=O)[O-])CC1 ZINC000035397803 569688371 /nfs/dbraw/zinc/68/83/71/569688371.db2.gz XLMCVDGVISUKEA-UHFFFAOYSA-N -2 1 481.549 4.630 50 0 JJAAML Cc1ccccc1S(=O)(=O)[N-]c1cc(C(=O)[O-])ccc1N1CCC(Cc2ccccc2)CC1 ZINC000033253837 525333524 /nfs/dbraw/zinc/33/35/24/525333524.db2.gz PKFWLVAKHRMIPP-UHFFFAOYSA-N -2 1 464.587 4.953 50 0 JJAAML O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)cc1 ZINC000020478352 526270675 /nfs/dbraw/zinc/27/06/75/526270675.db2.gz YTPZZZULCXTICZ-JKSUJKDBSA-N -2 1 471.362 4.624 50 0 JJAAML Cc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3ccc(F)cc3)CC2)cc1C ZINC000032961913 556579756 /nfs/dbraw/zinc/57/97/56/556579756.db2.gz RSAMWUKTZSELOW-UHFFFAOYSA-N -2 1 497.592 4.577 50 0 JJAAML Cc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3ccc(C)c(C)c3)C[C@@H]2C)c1 ZINC000032971173 569603680 /nfs/dbraw/zinc/60/36/80/569603680.db2.gz ZEIRZMUCJCTLMO-NRFANRHFSA-N -2 1 493.629 4.826 50 0 JJAAML Cc1ccc(C)c(S(=O)(=O)[N-]c2cnc(N3CCC(Cc4ccccc4)CC3)c(C(=O)[O-])c2)c1 ZINC000064843207 569637802 /nfs/dbraw/zinc/63/78/02/569637802.db2.gz FVEVARZNFPSBPD-UHFFFAOYSA-N -2 1 479.602 4.657 50 0 JJAAML CCCCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2cc(F)ccc2C)cc1C(=O)[O-] ZINC000064843404 569637919 /nfs/dbraw/zinc/63/79/19/569637919.db2.gz WXQYJQIUZPFTET-UHFFFAOYSA-N -2 1 471.554 4.835 50 0 JJAAML CCCCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2ccc(C(C)=O)cc2)cc1C(=O)[O-] ZINC000064843415 569637971 /nfs/dbraw/zinc/63/79/71/569637971.db2.gz IRESAKUDFDVAGJ-UHFFFAOYSA-N -2 1 481.574 4.590 50 0 JJAAML O=C([O-])c1cc([N-]S(=O)(=O)c2ccccc2)cnc1N(Cc1ccccc1)Cc1ccccc1 ZINC000035397369 569688097 /nfs/dbraw/zinc/68/80/97/569688097.db2.gz XVMCWYDRAYFTFJ-UHFFFAOYSA-N -2 1 473.554 4.787 50 0 JJAAML O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)cnc1N1CCCCCCC1 ZINC000035397619 569688287 /nfs/dbraw/zinc/68/82/87/569688287.db2.gz MQRYYMYZCQGNSQ-UHFFFAOYSA-N -2 1 458.367 4.658 50 0 JJAAML O=C([N-]n1c(=O)c2ccccc2[n-]c1=S)c1ccc(COc2ccc(Cl)cc2Cl)o1 ZINC000102003467 569808831 /nfs/dbraw/zinc/80/88/31/569808831.db2.gz FSVLFFOGTMOGIM-UHFFFAOYSA-N -2 1 462.314 4.548 50 0 JJAAML COc1ccccc1[N-]S(=O)(=O)c1cc([N-]S(=O)(=O)c2cccc(Cl)c2)ccc1Cl ZINC000012631011 195063094 /nfs/dbraw/zinc/06/30/94/195063094.db2.gz FVWHQQXICSZJOZ-UHFFFAOYSA-N -2 1 487.386 4.604 50 0 JJAAML O=C([O-])c1ccc(N2CCC(Cc3ccccc3)CC2)c([N-]S(=O)(=O)c2ccccc2)c1 ZINC000033253835 526373619 /nfs/dbraw/zinc/37/36/19/526373619.db2.gz IIQWRXJFMNBXOE-UHFFFAOYSA-N -2 1 450.560 4.645 50 0 JJAAML O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2ccc(Cc3nc4ccccc4s3)cc2)cc1 ZINC000009464142 555235626 /nfs/dbraw/zinc/23/56/26/555235626.db2.gz XHMSHUPSPBEVCZ-UHFFFAOYSA-N -2 1 452.557 4.705 50 0 JJAAML Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3cccc(C)c3C)CC2)cc1C ZINC000032961867 556579294 /nfs/dbraw/zinc/57/92/94/556579294.db2.gz CLTRLHGLWKDIRN-UHFFFAOYSA-N -2 1 493.629 4.746 50 0 JJAAML Cc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3cc(C)ccc3C)C[C@H]2C)c1 ZINC000032971166 569603618 /nfs/dbraw/zinc/60/36/18/569603618.db2.gz DPQXEFHSWWWRSJ-OAQYLSRUSA-N -2 1 493.629 4.826 50 0 JJAAML Cc1ccc(C(=O)Nc2cccc(C(=O)[O-])c2)cc1S(=O)(=O)[N-]c1ccc(Br)cc1 ZINC000001196499 194067385 /nfs/dbraw/zinc/06/73/85/194067385.db2.gz CVCSKJQGVAZBKC-UHFFFAOYSA-N -2 1 489.347 4.509 50 0 JJAAML CCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2c(C)cc(C)cc2C)cc1C(=O)[O-] ZINC000035479630 521376704 /nfs/dbraw/zinc/37/67/04/521376704.db2.gz XMJDUUKXCQTRMZ-UHFFFAOYSA-N -2 1 453.564 4.532 50 0 JJAAML O=C([O-])c1ccc(N2CCC(Cc3ccccc3)CC2)c([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000033253833 526373879 /nfs/dbraw/zinc/37/38/79/526373879.db2.gz NMAAWKRAJCIHHC-UHFFFAOYSA-N -2 1 468.550 4.784 50 0 JJAAML Cc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3cc(C)cc(C)c3)C[C@@H]2C)c1 ZINC000032971182 569603634 /nfs/dbraw/zinc/60/36/34/569603634.db2.gz BMZAIUMUFLBKMW-NRFANRHFSA-N -2 1 493.629 4.826 50 0 JJAAML CCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2cc(C)c(C)cc2C)cc1C(=O)[O-] ZINC000064843196 569637765 /nfs/dbraw/zinc/63/77/65/569637765.db2.gz HCVISSFWFYNLLR-UHFFFAOYSA-N -2 1 453.564 4.532 50 0 JJAAML CN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1C(=O)[O-] ZINC000035397367 569688128 /nfs/dbraw/zinc/68/81/28/569688128.db2.gz DURLPIZCHKOUOU-UHFFFAOYSA-N -2 1 466.346 4.524 50 0 JJAAML Cc1ccc(C(=O)Nc2ccccc2C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Br)cc1 ZINC000003020578 194208477 /nfs/dbraw/zinc/20/84/77/194208477.db2.gz UMIZGACLAWLSMJ-UHFFFAOYSA-N -2 1 489.347 4.509 50 0 in-vitro JJAAML O=C([N-]n1c(=O)c2cc(-c3ccccc3)sc2[n-]c1=S)c1ccc(Br)s1 ZINC000020530348 555797174 /nfs/dbraw/zinc/79/71/74/555797174.db2.gz NWNIOQOKBRWZNL-UHFFFAOYSA-N -2 1 464.391 4.995 50 0 JJAAML Cc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3cccc(C)c3)C[C@H]2C)c1 ZINC000032971179 569603663 /nfs/dbraw/zinc/60/36/63/569603663.db2.gz NBMSWFAKCRGFNT-HXUWFJFHSA-N -2 1 479.602 4.518 50 0 JJAAML CCCCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2ccc(CC)cc2)cc1C(=O)[O-] ZINC000064843398 569638004 /nfs/dbraw/zinc/63/80/04/569638004.db2.gz LDYBKXJQRSXSJM-UHFFFAOYSA-N -2 1 467.591 4.950 50 0 JJAAML CCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1C(=O)[O-] ZINC000035397239 569687946 /nfs/dbraw/zinc/68/79/46/569687946.db2.gz JZKODWYABJRHQW-UHFFFAOYSA-N -2 1 480.373 4.914 50 0 JJAAML CCCCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2ccc(OCC)cc2)cc1C(=O)[O-] ZINC000035397575 569688284 /nfs/dbraw/zinc/68/82/84/569688284.db2.gz IBGSZNYFJOQPIX-UHFFFAOYSA-N -2 1 483.590 4.786 50 0 JJAAML