smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C[C@H](CCC(=O)[O-])[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000562982467 333008972 /nfs/dbraw/zinc/00/89/72/333008972.db2.gz MCDOZZHOIHUMLM-SSDOTTSWSA-N -2 3 309.796 2.099 10 30 DEEEHL C=CC[C@H]([N-]S(=O)(=O)c1cc(C)c(Cl)s1)C(=O)[O-] ZINC000231807801 402356053 /nfs/dbraw/zinc/35/60/53/402356053.db2.gz HNLSTDODCIGOGM-ZETCQYMHSA-N -2 3 309.796 2.018 10 30 DEEEHL CC[C@@H](C#N)S(=O)(=O)[N-]c1ccc(/C=C/C(=O)[O-])c(C)c1 ZINC000088486616 185253098 /nfs/dbraw/zinc/25/30/98/185253098.db2.gz DOHZGWMNERVHCN-IYNGYCSASA-N -2 3 308.359 2.137 10 30 DEEEHL C=C(C)CS(=O)(=O)[N-]c1cc(C(=O)[O-])ccc1OC(C)C ZINC000357142715 404729150 /nfs/dbraw/zinc/72/91/50/404729150.db2.gz BZJOHKHOQPHEHE-UHFFFAOYSA-N -2 3 313.375 2.490 10 30 DEEEHL O=C([O-])c1cc(C(=O)/C=C\c2ccccc2[O-])c([O-])cc1O ZINC000083326651 185222251 /nfs/dbraw/zinc/22/22/51/185222251.db2.gz UUPGDVDSPBUICO-WAYWQWQTSA-N -3 3 300.266 2.398 10 30 DEEEHL C=CC[C@@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)[O-] ZINC000161295875 539590540 /nfs/dbraw/zinc/59/05/40/539590540.db2.gz JMAVIHWCJPQDMG-SECBINFHSA-N -2 3 324.185 2.301 10 30 DEEEHL C=CC[C@@H]([N-]S(=O)(=O)c1cccc(Cl)c1Cl)C(=O)[O-] ZINC000161278473 539590285 /nfs/dbraw/zinc/59/02/85/539590285.db2.gz QPDYFXGXZUGRCQ-MRVPVSSYSA-N -2 3 324.185 2.301 10 30 DEEEHL CC[C@@H](C#N)S(=O)(=O)[N-]c1ccc(C)c(/C=C/C(=O)[O-])c1 ZINC000088486663 185253232 /nfs/dbraw/zinc/25/32/32/185253232.db2.gz DXCVYZXDZJAIQE-IYNGYCSASA-N -2 3 308.359 2.137 10 30 DEEEHL C=CC[C@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)[O-] ZINC000161283444 539590040 /nfs/dbraw/zinc/59/00/40/539590040.db2.gz GDJHRFAPUTUJPQ-JTQLQIEISA-N -2 3 324.185 2.301 10 30 DEEEHL C=CC[C@H]([N-]S(=O)(=O)c1cccc(Cl)c1Cl)C(=O)[O-] ZINC000161278329 539590316 /nfs/dbraw/zinc/59/03/16/539590316.db2.gz QPDYFXGXZUGRCQ-QMMMGPOBSA-N -2 3 324.185 2.301 10 30 DEEEHL CC[C@@H](C#N)S(=O)(=O)[N-]c1cc(/C=C/C(=O)[O-])ccc1C ZINC000088486635 185253152 /nfs/dbraw/zinc/25/31/52/185253152.db2.gz OLIJTHMZQBKAFT-SYTKJHMZSA-N -2 3 308.359 2.137 10 30 DEEEHL O=C([O-])c1cc(C(=O)/C=C/c2ccccc2[O-])c([O-])cc1O ZINC000005846418 181289334 /nfs/dbraw/zinc/28/93/34/181289334.db2.gz UUPGDVDSPBUICO-AATRIKPKSA-N -3 3 300.266 2.398 10 30 DEEEHL CC[C@H](C#N)S(=O)(=O)[N-]c1cc(/C=C/C(=O)[O-])ccc1C ZINC000088486636 185253018 /nfs/dbraw/zinc/25/30/18/185253018.db2.gz OLIJTHMZQBKAFT-NNNHXZLVSA-N -2 3 308.359 2.137 10 30 DEEEHL CC[C@@H](C#N)S(=O)(=O)[N-]c1ccc(/C=C/C(=O)[O-])cc1C ZINC000088486621 185253165 /nfs/dbraw/zinc/25/31/65/185253165.db2.gz HWECNSOGXNCCTL-PZBABLGHSA-N -2 3 308.359 2.137 10 30 DEEEHL C=CC[C@H]([N-]S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)[O-] ZINC000161274267 539590379 /nfs/dbraw/zinc/59/03/79/539590379.db2.gz AXRYUUYOXDPLQK-JTQLQIEISA-N -2 3 324.185 2.301 10 30 DEEEHL C=CC(C)(C)CC[N-]S(=O)(=O)c1cc(C(=O)[O-])c(C)o1 ZINC000629333091 367167062 /nfs/dbraw/zinc/16/70/62/367167062.db2.gz XIVGGZJLPOKRFN-UHFFFAOYSA-N -2 3 301.364 2.167 10 30 DEEEHL C=C[C@H](CCC(=O)[O-])[N-]S(=O)(=O)c1cc(C)c(Cl)s1 ZINC000578612589 356844570 /nfs/dbraw/zinc/84/45/70/356844570.db2.gz YEAIPZGKJVZCKO-MRVPVSSYSA-N -2 3 323.823 2.408 10 30 DEEEHL C=CCCCCC[N-]S(=O)(=O)c1cc(C(=O)[O-])c(C)o1 ZINC000570816155 406443185 /nfs/dbraw/zinc/44/31/85/406443185.db2.gz LRYFMBFDDMBBLR-UHFFFAOYSA-N -2 3 301.364 2.311 10 30 DEEEHL N#CCSc1nnc(NN=Cc2cc(Cl)ccc2[O-])[n-]1 ZINC000254804241 402671750 /nfs/dbraw/zinc/67/17/50/402671750.db2.gz RFQMXPQLCUZIDM-UHFFFAOYSA-N -2 3 308.754 2.225 10 30 DEEEHL CC[C@H](C#N)S(=O)(=O)[N-]c1ccc(C(=O)[O-])c(Cl)c1 ZINC000088471828 185251947 /nfs/dbraw/zinc/25/19/47/185251947.db2.gz AWXKVNGIIOZODR-MRVPVSSYSA-N -2 3 302.739 2.082 10 30 DEEEHL CC[C@H](C#N)S(=O)(=O)[N-]c1ccc(/C=C/C(=O)[O-])cc1C ZINC000088486622 185253141 /nfs/dbraw/zinc/25/31/41/185253141.db2.gz HWECNSOGXNCCTL-HOSRBBHYSA-N -2 3 308.359 2.137 10 30 DEEEHL C=CC[C@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)[O-] ZINC000161295749 539590011 /nfs/dbraw/zinc/59/00/11/539590011.db2.gz JMAVIHWCJPQDMG-VIFPVBQESA-N -2 3 324.185 2.301 10 30 DEEEHL CC[C@H](C#N)S(=O)(=O)[N-]c1ccc(/C=C/C(=O)[O-])c(C)c1 ZINC000088486617 185253093 /nfs/dbraw/zinc/25/30/93/185253093.db2.gz DOHZGWMNERVHCN-VUDGCMKMSA-N -2 3 308.359 2.137 10 30 DEEEHL C=C[C@@H](CCC(=O)[O-])[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000562982469 333009095 /nfs/dbraw/zinc/00/90/95/333009095.db2.gz MCDOZZHOIHUMLM-ZETCQYMHSA-N -2 3 309.796 2.099 10 30 DEEEHL C=C[C@@H](CCC(=O)[O-])[N-]S(=O)(=O)c1cc(C)c(Cl)s1 ZINC000578612590 356844742 /nfs/dbraw/zinc/84/47/42/356844742.db2.gz YEAIPZGKJVZCKO-QMMMGPOBSA-N -2 3 323.823 2.408 10 30 DEEEHL C=C[C@H](CCC(=O)[O-])[N-]S(=O)(=O)c1ccc(F)cc1Cl ZINC000562982397 333008810 /nfs/dbraw/zinc/00/88/10/333008810.db2.gz KOGAYHCMURWLDY-SECBINFHSA-N -2 3 321.757 2.177 10 30 DEEEHL C=C[C@H](CCC(=O)[O-])[N-]S(=O)(=O)c1ccc(Cl)cc1F ZINC000574653601 406785422 /nfs/dbraw/zinc/78/54/22/406785422.db2.gz ORKIJNREUUAIHA-SECBINFHSA-N -2 3 321.757 2.177 10 30 DEEEHL C=CCS(=O)(=O)[N-]c1sc2c(c1C(=O)[O-])CCCC2 ZINC000093938202 193330707 /nfs/dbraw/zinc/33/07/07/193330707.db2.gz FVSNALTZDDGMKC-UHFFFAOYSA-N -2 3 301.389 2.253 10 30 DEEEHL C=C(C)CS(=O)(=O)[N-]c1cc(C(=O)[O-])ccc1OCCC ZINC000290576836 404227159 /nfs/dbraw/zinc/22/71/59/404227159.db2.gz VBDNXAJNTGVALI-UHFFFAOYSA-N -2 3 313.375 2.491 10 30 DEEEHL C=CC[C@H]([N-]S(=O)(=O)c1c(Cl)cccc1Cl)C(=O)[O-] ZINC000161292613 539589854 /nfs/dbraw/zinc/58/98/54/539589854.db2.gz ZYLPRSIQQSOACS-VIFPVBQESA-N -2 3 324.185 2.301 10 30 DEEEHL C=C[C@@H](CCC(=O)[O-])[N-]S(=O)(=O)c1cc(F)ccc1Cl ZINC000576085325 406828639 /nfs/dbraw/zinc/82/86/39/406828639.db2.gz HDEHZKKXVVZRAS-VIFPVBQESA-N -2 3 321.757 2.177 10 30 DEEEHL C[C@]([N-]c1ccc(C#N)cc1[N+](=O)[O-])(C(=O)[O-])C(F)(F)F ZINC000094222153 193350548 /nfs/dbraw/zinc/35/05/48/193350548.db2.gz OYOYOLMHAMYCHC-JTQLQIEISA-N -2 3 303.196 2.284 10 30 DEEEHL N#Cc1c(=O)[n-]c(N2CCCCCC2)nc1-c1ccc([O-])cc1 ZINC000223972866 646507110 /nfs/dbraw/zinc/50/71/10/646507110.db2.gz DQISZFJOELZWEN-UHFFFAOYSA-N -2 3 310.357 2.395 10 30 DEEEHL C=CC[C@@H]([N-]S(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)[O-] ZINC000161274406 539589934 /nfs/dbraw/zinc/58/99/34/539589934.db2.gz AXRYUUYOXDPLQK-SNVBAGLBSA-N -2 3 324.185 2.301 10 30 DEEEHL C=C[C@@H](C)[N-]S(=O)(=O)c1cc(F)c(Cl)c(C(=O)[O-])c1 ZINC000159719404 186137465 /nfs/dbraw/zinc/13/74/65/186137465.db2.gz NWKCYFGPVDRXON-ZCFIWIBFSA-N -2 3 307.730 2.030 10 30 DEEEHL C=CCCCS(=O)(=O)[N-]c1cccc([N+](=O)[O-])c1C(=O)[O-] ZINC000291946291 404593543 /nfs/dbraw/zinc/59/35/43/404593543.db2.gz ZAUODBLVADKGFR-UHFFFAOYSA-N -2 3 314.319 2.001 10 30 DEEEHL C=C[C@H](CCC(=O)[O-])[N-]S(=O)(=O)c1cc(F)ccc1Cl ZINC000576085324 406828828 /nfs/dbraw/zinc/82/88/28/406828828.db2.gz HDEHZKKXVVZRAS-SECBINFHSA-N -2 3 321.757 2.177 10 30 DEEEHL N#Cc1ccccc1CS(=O)(=O)[N-]c1ccc(F)cc1[O-] ZINC000111058822 194387604 /nfs/dbraw/zinc/38/76/04/194387604.db2.gz AQTMCUIQUCHSID-UHFFFAOYSA-N -2 3 306.318 2.345 10 30 DEEEHL C[C@@]([N-]c1cccc(C#N)c1[N+](=O)[O-])(C(=O)[O-])C(F)(F)F ZINC000125794333 195785288 /nfs/dbraw/zinc/78/52/88/195785288.db2.gz FNTNIVHZXHZMSK-SNVBAGLBSA-N -2 3 303.196 2.284 10 30 DEEEHL C=CCCCCCC[N-]S(=O)(=O)c1cc(C(=O)[O-])co1 ZINC000694173857 976676230 /nfs/dbraw/zinc/67/62/30/976676230.db2.gz XEZHHCDLABBIGX-UHFFFAOYSA-N -2 3 301.364 2.393 10 30 DEEEHL CC[C@H](C#N)S(=O)(=O)[N-]c1ccc(C)c(/C=C/C(=O)[O-])c1 ZINC000088486664 185253104 /nfs/dbraw/zinc/25/31/04/185253104.db2.gz DXCVYZXDZJAIQE-VUDGCMKMSA-N -2 3 308.359 2.137 10 30 DEEEHL C=CC[C@@H]([N-]S(=O)(=O)c1cc(C)c(Cl)s1)C(=O)[O-] ZINC000231807799 402356138 /nfs/dbraw/zinc/35/61/38/402356138.db2.gz HNLSTDODCIGOGM-SSDOTTSWSA-N -2 3 309.796 2.018 10 30 DEEEHL C=C[C@H](CCC(=O)[O-])[N-]S(=O)(=O)c1cc(F)cc(Cl)c1 ZINC000578960783 356896787 /nfs/dbraw/zinc/89/67/87/356896787.db2.gz OIEVTXCJHANAKE-SNVBAGLBSA-N -2 3 321.757 2.177 10 30 DEEEHL C=C[C@H](C)[N-]S(=O)(=O)c1cc(F)c(Cl)c(C(=O)[O-])c1 ZINC000159719270 186137359 /nfs/dbraw/zinc/13/73/59/186137359.db2.gz NWKCYFGPVDRXON-LURJTMIESA-N -2 3 307.730 2.030 10 30 DEEEHL C=CCCS(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1SC ZINC000269307731 403129990 /nfs/dbraw/zinc/12/99/90/403129990.db2.gz UTCXXHXKDUJVES-UHFFFAOYSA-N -2 3 301.389 2.425 10 30 DEEEHL C=C[C@@H](CCC(=O)[O-])[N-]S(=O)(=O)c1ccc(Cl)cc1F ZINC000574653602 406785294 /nfs/dbraw/zinc/78/52/94/406785294.db2.gz ORKIJNREUUAIHA-VIFPVBQESA-N -2 3 321.757 2.177 10 30 DEEEHL CC[C@H](C#N)S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1Cl ZINC000088472517 185252170 /nfs/dbraw/zinc/25/21/70/185252170.db2.gz GEIQBVWSDXBRAB-MRVPVSSYSA-N -2 3 302.739 2.082 10 30 DEEEHL CSc1[n-]c(=O)c(C(=O)Nc2cc(F)ccc2[O-])cc1C#N ZINC000361492895 405098708 /nfs/dbraw/zinc/09/87/08/405098708.db2.gz NKSKGIVMXQVMRJ-UHFFFAOYSA-N -2 3 319.317 2.478 10 30 DEEEHL Cc1nc(C=Cc2cc(C#N)cs2)[n-]c(=O)c1CCC(=O)[O-] ZINC000195503761 534868270 /nfs/dbraw/zinc/86/82/70/534868270.db2.gz CXUWRNODURLZEP-DUXPYHPUSA-N -2 3 315.354 2.199 10 30 DEEEHL C=C[C@@H](CCC(=O)[O-])[N-]S(=O)(=O)c1cccc(Cl)c1F ZINC000583796959 337334308 /nfs/dbraw/zinc/33/43/08/337334308.db2.gz PLYDFINGDHZIOF-QMMMGPOBSA-N -2 3 321.757 2.177 10 30 DEEEHL CSc1[n-]c(=O)c(C(=O)Nc2ccc([O-])cc2F)cc1C#N ZINC000360849189 147395722 /nfs/dbraw/zinc/39/57/22/147395722.db2.gz IZMIDDSCRQMHPS-UHFFFAOYSA-N -2 3 319.317 2.478 10 30 DEEEHL C=CC[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)[O-] ZINC000161283532 539589873 /nfs/dbraw/zinc/58/98/73/539589873.db2.gz GDJHRFAPUTUJPQ-SNVBAGLBSA-N -2 3 324.185 2.301 10 30 DEEEHL C=CCCCS(=O)(=O)[N-]c1cc(F)cc(C(=O)[O-])c1F ZINC000291833131 404541656 /nfs/dbraw/zinc/54/16/56/404541656.db2.gz GJVRTLRPENBPHH-UHFFFAOYSA-N -2 3 305.302 2.371 10 30 DEEEHL COc1cc(/C=C/C(=O)c2c([O-])cc(O)cc2[O-])ccc1O ZINC000005999070 181304647 /nfs/dbraw/zinc/30/46/47/181304647.db2.gz WQWVIIRCVOZVPN-HWKANZROSA-N -2 3 302.282 2.414 10 30 in-vitro DEEEHL COc1cc(C#N)ccc1S(=O)(=O)[N-]c1cc([O-])cc(F)c1 ZINC000184870036 402305699 /nfs/dbraw/zinc/30/56/99/402305699.db2.gz ZCDSVEHGZDNEIB-UHFFFAOYSA-N -2 3 322.317 2.212 10 30 DEEEHL C=CC[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1Cl ZINC000020553596 182230796 /nfs/dbraw/zinc/23/07/96/182230796.db2.gz MQTXAWWAQQQWGM-UHFFFAOYSA-N -2 3 310.158 2.156 10 30 DEEEHL O=c1cc(-c2ccccc2)nc(NN=Cc2ccc(O)cc2[O-])[n-]1 ZINC000008150199 401748938 /nfs/dbraw/zinc/74/89/38/401748938.db2.gz AJFRKSOGCCWKCD-VCHYOVAHSA-N -2 3 322.324 2.294 10 30 DEEEHL C=C[C@H](CCC(=O)[O-])[N-]S(=O)(=O)c1cccc(Cl)c1F ZINC000583796958 337334341 /nfs/dbraw/zinc/33/43/41/337334341.db2.gz PLYDFINGDHZIOF-MRVPVSSYSA-N -2 3 321.757 2.177 10 30 DEEEHL CC[C@@H](C#N)S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1Cl ZINC000088472516 185252364 /nfs/dbraw/zinc/25/23/64/185252364.db2.gz GEIQBVWSDXBRAB-QMMMGPOBSA-N -2 3 302.739 2.082 10 30 DEEEHL C=CC[C@@H]([N-]S(=O)(=O)c1c(Cl)cccc1Cl)C(=O)[O-] ZINC000161292734 539590552 /nfs/dbraw/zinc/59/05/52/539590552.db2.gz ZYLPRSIQQSOACS-SECBINFHSA-N -2 3 324.185 2.301 10 30 DEEEHL C[C@]([N-]c1cc(C#N)ccc1[N+](=O)[O-])(C(=O)[O-])C(F)(F)F ZINC000124640811 195663803 /nfs/dbraw/zinc/66/38/03/195663803.db2.gz SJYZJTFFOCINIH-JTQLQIEISA-N -2 3 303.196 2.284 10 30 DEEEHL CC[C@@H](C#N)S(=O)(=O)[N-]c1ccc(C(=O)[O-])c(Cl)c1 ZINC000088471827 185252004 /nfs/dbraw/zinc/25/20/04/185252004.db2.gz AWXKVNGIIOZODR-QMMMGPOBSA-N -2 3 302.739 2.082 10 30 DEEEHL C[C@]([N-]c1cccc(C#N)c1[N+](=O)[O-])(C(=O)[O-])C(F)(F)F ZINC000125794587 195786546 /nfs/dbraw/zinc/78/65/46/195786546.db2.gz FNTNIVHZXHZMSK-JTQLQIEISA-N -2 3 303.196 2.284 10 30 DEEEHL C=C(C)CS(=O)(=O)[N-]c1cc(CCC(=O)[O-])ccc1OC ZINC000290549046 404216796 /nfs/dbraw/zinc/21/67/96/404216796.db2.gz QGELFPGVNWSPSW-UHFFFAOYSA-N -2 3 313.375 2.030 10 30 DEEEHL C=C[C@@H](CCC(=O)[O-])[N-]S(=O)(=O)c1cc(F)cc(Cl)c1 ZINC000578960782 356896485 /nfs/dbraw/zinc/89/64/85/356896485.db2.gz OIEVTXCJHANAKE-JTQLQIEISA-N -2 3 321.757 2.177 10 30 DEEEHL C=C[C@@H](CCC(=O)[O-])[N-]S(=O)(=O)c1ccc(F)cc1Cl ZINC000562982398 333008871 /nfs/dbraw/zinc/00/88/71/333008871.db2.gz KOGAYHCMURWLDY-VIFPVBQESA-N -2 3 321.757 2.177 10 30 DEEEHL C[C@@]([N-]c1ccc(C#N)cc1[N+](=O)[O-])(C(=O)[O-])C(F)(F)F ZINC000094222152 193350565 /nfs/dbraw/zinc/35/05/65/193350565.db2.gz OYOYOLMHAMYCHC-SNVBAGLBSA-N -2 3 303.196 2.284 10 30 DEEEHL