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)C(=C(C)[O-])S(=O)(=O)c1ccc([O-])c2ncccc12 ZINC000584653341 448589680 /nfs/dbraw/zinc/58/96/80/448589680.db2.gz CSDCCWMIEJFSGH-CQSZACIVSA-N -2 1 337.353 1.235 10 0 EDAEML CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)c2ccc(Br)cc2[O-])C1 ZINC000044483629 204302558 /nfs/dbraw/zinc/30/25/58/204302558.db2.gz CKYOBJMJOLAZQZ-PSASIEDQSA-N -2 1 344.161 1.469 10 0 EDAEML CCOC(=O)C(=C(C)[O-])S(=O)(=O)c1ccc([O-])c2ncccc12 ZINC000584653340 448589694 /nfs/dbraw/zinc/58/96/94/448589694.db2.gz CSDCCWMIEJFSGH-AWEZNQCLSA-N -2 1 337.353 1.235 10 0 EDAEML Nc1cc(C(=O)[O-])ccc1S(=O)(=O)[N-]c1ccnc(Cl)c1 ZINC000149032050 201390347 /nfs/dbraw/zinc/39/03/47/201390347.db2.gz QMNMFUHYKHCVMH-UHFFFAOYSA-N -2 1 327.749 1.816 10 0 EDAEML COc1cc2nc(=S)n3c([O-])c(CCC(=O)[O-])[nH]c3c2cc1OC ZINC000049669341 487396030 /nfs/dbraw/zinc/39/60/30/487396030.db2.gz AMXWYSCPMCWSRO-QMMMGPOBSA-N -2 1 349.368 1.236 10 0 EDAEML C[C@@H](O)[C@@H]([N-]S(=O)(=O)c1cc(Cl)sc1Cl)C(=O)[O-] ZINC000037374747 213141545 /nfs/dbraw/zinc/14/15/45/213141545.db2.gz ZPUBKRKDYZNILT-AWFVSMACSA-N -2 1 334.202 1.167 10 0 EDAEML Cc1ccc(S(=O)(=O)[N-]c2cnc(N(C)C)c(C(=O)[O-])c2)cc1 ZINC000035397710 213025664 /nfs/dbraw/zinc/02/56/64/213025664.db2.gz QUJZGMWRPXNWLI-UHFFFAOYSA-N -2 1 335.385 1.955 10 0 EDAEML O=C([O-])CCSCC(=O)[N-]C(=O)c1ccccc1Br ZINC000037406381 213144981 /nfs/dbraw/zinc/14/49/81/213144981.db2.gz OUUHLZDGCZSCJX-UHFFFAOYSA-N -2 1 346.202 1.913 10 0 EDAEML COCCC[C@@H](NC(=O)c1ccc(Br)cc1[O-])C(=O)[O-] ZINC000158494392 225028085 /nfs/dbraw/zinc/02/80/85/225028085.db2.gz JJCRYUVTZIFBBY-SNVBAGLBSA-N -2 1 346.177 1.764 10 0 EDAEML O=C([O-])c1cnc(N2CCC(C[N-]C(=O)C(F)(F)F)CC2)cn1 ZINC000263448549 139342407 /nfs/dbraw/zinc/34/24/07/139342407.db2.gz ZMKDEKKQPGLERB-UHFFFAOYSA-N -2 1 332.282 1.070 10 0 EDAEML Cc1[nH]c(=O)sc1S(=O)(=O)[N-][C@H](CC(=O)[O-])c1cccs1 ZINC000040431639 213303892 /nfs/dbraw/zinc/30/38/92/213303892.db2.gz AETZFSBNKYNTDG-SSDOTTSWSA-N -2 1 348.427 1.301 10 0 EDAEML Cc1[nH]c(=O)sc1S(=O)(=O)[N-][C@@H](C(=O)[O-])C1CCCCC1 ZINC000038036683 300889797 /nfs/dbraw/zinc/88/97/97/300889797.db2.gz HWQQQSCVIFVKNB-SECBINFHSA-N -2 1 334.419 1.057 10 0 EDAEML O=C([O-])[C@H](C[N-]S(=O)(=O)c1cc(F)ccc1F)C1CCOCC1 ZINC000819114423 593739554 /nfs/dbraw/zinc/73/95/54/593739554.db2.gz VRCHWYAUIZTDSR-LLVKDONJSA-N -2 1 349.355 1.371 10 0 EDAEML C[C@H](CC(=O)[O-])Sc1nc[n-]c(=O)c1I ZINC000165681396 533699449 /nfs/dbraw/zinc/69/94/49/533699449.db2.gz VNCZORIKGYBOSH-SCSAIBSYSA-N -2 1 340.142 1.330 10 0 EDAEML C[C@@H](CC(=O)[O-])Sc1nc[n-]c(=O)c1I ZINC000165681256 533453060 /nfs/dbraw/zinc/45/30/60/533453060.db2.gz VNCZORIKGYBOSH-BYPYZUCNSA-N -2 1 340.142 1.330 10 0 EDAEML O=C([O-])c1ccc(NC(=O)c2ccc(OCc3nn[n-]n3)cc2)cc1 ZINC000115660679 441768743 /nfs/dbraw/zinc/76/87/43/441768743.db2.gz JXJJKAPBVBFEFJ-UHFFFAOYSA-N -2 1 339.311 1.729 10 0 EDAEML CC(=O)N[C@H](CSC(=S)[N-]CCc1ccccc1)C(=O)[O-] ZINC000022047552 212272722 /nfs/dbraw/zinc/27/27/22/212272722.db2.gz BPWJNEDSCLPNGK-GFCCVEGCSA-N -2 1 326.443 1.426 10 0 EDAEML Cc1cc(C(=O)N2CCC[C@H]2c2ccco2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000174906978 231341653 /nfs/dbraw/zinc/34/16/53/231341653.db2.gz IVIDIZXQRDMGJN-NSHDSACASA-N -2 1 340.339 1.902 10 0 EDAEML C[C@@H](O)[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c(F)c1Cl)C(=O)[O-] ZINC000231725243 539414483 /nfs/dbraw/zinc/41/44/83/539414483.db2.gz UCIWGZJBYHTASK-ALFREKQPSA-N -2 1 346.163 1.245 10 0 EDAEML CC[C@H](C)[C@@H]([N-]S(=O)(=O)c1ccc(F)c(F)c1F)C(=O)[O-] ZINC000037406215 213145071 /nfs/dbraw/zinc/14/50/71/213145071.db2.gz TUIQSEYCHYMNNS-UPONEAKYSA-N -2 1 325.308 1.882 10 0 EDAEML CN(C)[N-]S(=O)(=O)c1c(Cl)cc(/C=C/C(=O)[O-])cc1Cl ZINC000150023697 201390166 /nfs/dbraw/zinc/39/01/66/201390166.db2.gz LNTGTSXRLFWNDY-ONEGZZNKSA-N -2 1 339.200 1.846 10 0 EDAEML CC(C)C[C@@H](C(=O)[O-])c1nc[n-]c(=O)c1I ZINC000167019329 528232171 /nfs/dbraw/zinc/23/21/71/528232171.db2.gz BJZSHOURAUOZSC-ZCFIWIBFSA-N -2 1 336.129 1.589 10 0 EDAEML O=C([O-])CC[C@H](NC(=O)c1ccc(Br)cc1[O-])C(=O)[O-] ZINC000044483668 204303593 /nfs/dbraw/zinc/30/35/93/204303593.db2.gz PSPFGAQJIIORFX-QMMMGPOBSA-N -3 1 346.133 1.203 10 0 EDAEML O=C([O-])c1cnc(N2CCC[C@H](C[N-]C(=O)C(F)(F)F)C2)cn1 ZINC000263405403 139340201 /nfs/dbraw/zinc/34/02/01/139340201.db2.gz KLDZKILFGGVGKU-MRVPVSSYSA-N -2 1 332.282 1.070 10 0 EDAEML COc1ccc(OC(F)F)c([N-]S(=O)(=O)[C@@H](C)C(=O)[O-])c1 ZINC000049048584 204364731 /nfs/dbraw/zinc/36/47/31/204364731.db2.gz QLCWIAMXVPTGSZ-LURJTMIESA-N -2 1 325.289 1.511 10 0 EDAEML O=c1[n-]c(=O)n(-c2cc(Cl)ccc2Br)c([O-])c1F ZINC000157833354 206159415 /nfs/dbraw/zinc/15/94/15/206159415.db2.gz VIKDEIKENIORLS-UHFFFAOYSA-N -2 1 335.516 1.786 10 0 EDAEML COc1ccc(Br)cc1[N-]S(=O)(=O)[C@@H](C)C(=O)[O-] ZINC000049566500 214020325 /nfs/dbraw/zinc/02/03/25/214020325.db2.gz RPYSMTZITFJXAV-LURJTMIESA-N -2 1 338.179 1.673 10 0 EDAEML C[C@@H](CSc1nc[n-]c(=O)c1I)C(=O)[O-] ZINC000165679065 534197902 /nfs/dbraw/zinc/19/79/02/534197902.db2.gz CBCDWCCRMSSJMP-BYPYZUCNSA-N -2 1 340.142 1.187 10 0 EDAEML Cc1noc(C[N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)n1 ZINC000038034364 213193668 /nfs/dbraw/zinc/19/36/68/213193668.db2.gz DKWYQCJTYHRGPI-UHFFFAOYSA-N -2 1 331.737 1.208 10 0 EDAEML C[C@@H](SCC(=O)[N-]C(=O)c1ccccc1Br)C(=O)[O-] ZINC000037405482 213144789 /nfs/dbraw/zinc/14/47/89/213144789.db2.gz IKYWVSKYVVFGLL-SSDOTTSWSA-N -2 1 346.202 1.912 10 0 EDAEML Cc1[nH]c(=O)sc1S(=O)(=O)[N-]CC1(C(=O)[O-])CCCCC1 ZINC000165655442 226131764 /nfs/dbraw/zinc/13/17/64/226131764.db2.gz GQMCJCNOKCTOGF-UHFFFAOYSA-N -2 1 334.419 1.058 10 0 EDAEML CCC[C@H](C(=O)[O-])[C@H](Cc1ccc2ccc(N)nc2c1)c1nn[n-]n1 ZINC000584640507 448588968 /nfs/dbraw/zinc/58/89/68/448588968.db2.gz SOHVQROEWZYHBV-STQMWFEESA-N -2 1 340.387 2.157 10 0 EDAEML Nc1cc(=O)[n-]c(Sc2ncc(Br)cc2C(=O)[O-])n1 ZINC000050044511 214042057 /nfs/dbraw/zinc/04/20/57/214042057.db2.gz RXURPOIGCARXMK-UHFFFAOYSA-N -2 1 343.162 1.359 10 0 EDAEML O=C([O-])c1cccc(NC(=O)c2ccc(OCc3nn[n-]n3)cc2)c1 ZINC000115660215 441768591 /nfs/dbraw/zinc/76/85/91/441768591.db2.gz LGJGCOUQBGIPNM-UHFFFAOYSA-N -2 1 339.311 1.729 10 0 EDAEML COc1cc2nc(=S)n3c([O-])c(CCC(=O)[O-])[nH]c3c2cc1OC ZINC000049669339 214026842 /nfs/dbraw/zinc/02/68/42/214026842.db2.gz AMXWYSCPMCWSRO-MRVPVSSYSA-N -2 1 349.368 1.236 10 0 EDAEML COCC[C@@H](NC(=O)c1ccc(Br)cc1[O-])C(=O)[O-] ZINC000052785167 214145492 /nfs/dbraw/zinc/14/54/92/214145492.db2.gz FAKJKEOUHCCORN-SECBINFHSA-N -2 1 332.150 1.374 10 0 EDAEML COCCC[C@H](NC(=O)c1ccc(Br)cc1[O-])C(=O)[O-] ZINC000158494252 225028523 /nfs/dbraw/zinc/02/85/23/225028523.db2.gz JJCRYUVTZIFBBY-JTQLQIEISA-N -2 1 346.177 1.764 10 0 EDAEML O=C([O-])c1cnc(N2CCC[C@@H](C[N-]C(=O)C(F)(F)F)C2)cn1 ZINC000263405404 139340230 /nfs/dbraw/zinc/34/02/30/139340230.db2.gz KLDZKILFGGVGKU-QMMMGPOBSA-N -2 1 332.282 1.070 10 0 EDAEML O=c1[n-]c(=O)n(-c2cc(Br)ccc2Cl)c([O-])c1F ZINC000157471455 206137762 /nfs/dbraw/zinc/13/77/62/206137762.db2.gz HQTZFXNQZYVFJL-UHFFFAOYSA-N -2 1 335.516 1.786 10 0 EDAEML COC(=O)CCS(=O)(=O)[N-]c1sc2c(c1C(=O)[O-])CCC2 ZINC000049063160 204366146 /nfs/dbraw/zinc/36/61/46/204366146.db2.gz GXKWOBPMZWXYTB-UHFFFAOYSA-N -2 1 333.387 1.240 10 0 EDAEML C[C@@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000011679157 581098300 /nfs/dbraw/zinc/09/83/00/581098300.db2.gz LZFZMUMEGBBDTC-VHDGCEQUSA-N -2 1 348.399 1.126 10 0 EDAEML O=C([O-])[C@@H](C[N-]S(=O)(=O)c1cccc(F)c1F)C1CCOCC1 ZINC000819115892 593739799 /nfs/dbraw/zinc/73/97/99/593739799.db2.gz QCINFEXBNZPVAU-JTQLQIEISA-N -2 1 349.355 1.371 10 0 EDAEML CC(C)C[C@H](C(=O)[O-])c1nc[n-]c(=O)c1I ZINC000167019228 528442806 /nfs/dbraw/zinc/44/28/06/528442806.db2.gz BJZSHOURAUOZSC-LURJTMIESA-N -2 1 336.129 1.589 10 0 EDAEML O=C([O-])c1c2c(sc1[N-]S(=O)(=O)C[C@H]1CCCO1)CCC2 ZINC000063155435 214746270 /nfs/dbraw/zinc/74/62/70/214746270.db2.gz ZAPBURGPZKOAOJ-MRVPVSSYSA-N -2 1 331.415 1.856 10 0 EDAEML Cc1cc(C(=O)N[C@H](C)c2cccs2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000173659577 441817249 /nfs/dbraw/zinc/81/72/49/441817249.db2.gz HQMAURQHPWJDTK-MRVPVSSYSA-N -2 1 330.369 1.885 10 0 EDAEML O=C([O-])c1c2c(sc1[N-]S(=O)(=O)C1CCOCC1)CCC2 ZINC000050199382 214049256 /nfs/dbraw/zinc/04/92/56/214049256.db2.gz CAAKDZYCYZNLCC-UHFFFAOYSA-N -2 1 331.415 1.856 10 0 EDAEML O=C([O-])[C@@H](C[N-]S(=O)(=O)c1cc(F)ccc1F)C1CCOCC1 ZINC000819114425 593739664 /nfs/dbraw/zinc/73/96/64/593739664.db2.gz VRCHWYAUIZTDSR-NSHDSACASA-N -2 1 349.355 1.371 10 0 EDAEML