smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cccc(S(=O)(=O)[N-]c2ccc(O)c(C(=O)[O-])c2)c1 ZINC000799922797 1305506148 /nfs/dbraw/zinc/50/61/48/1305506148.db2.gz RJNWCFLWPJJJFW-UHFFFAOYSA-N -2 1 337.353 2.290 20 10 EECDML C[C@@H](C(=O)[O-])[N@H+](C)Cc1c([O-])ccc(C(=O)c2ccccc2)c1[O-] ZINC000817779239 597482212 /nfs/dbraw/zinc/48/22/12/597482212.db2.gz GJRSWWLPQUYAHS-NSHDSACASA-N -2 1 329.352 2.234 20 10 EECDML C[C@@H](C(=O)[O-])[N@@H+](C)Cc1c([O-])ccc(C(=O)c2ccccc2)c1[O-] ZINC000817779239 597482213 /nfs/dbraw/zinc/48/22/13/597482213.db2.gz GJRSWWLPQUYAHS-NSHDSACASA-N -2 1 329.352 2.234 20 10 EECDML O=C([O-])c1cc([N-]S(=O)(=O)c2cc(F)c(F)c(F)c2)ccc1O ZINC000757656076 577861907 /nfs/dbraw/zinc/86/19/07/577861907.db2.gz NEVYNRYVJPREFY-UHFFFAOYSA-N -2 1 347.270 2.309 20 10 EECDML COC(=O)c1cc([O-])c(F)cc1[N-]S(=O)(=O)c1ccsc1 ZINC001185390420 1278606790 /nfs/dbraw/zinc/60/67/90/1278606790.db2.gz FVYFXFSPCXNGFQ-UHFFFAOYSA-N -2 1 331.346 2.180 20 10 EECDML O=C(C=C([O-])c1ccccc1Cl)NCC(=O)c1ccc([O-])c(O)c1 ZINC001185436968 1278631015 /nfs/dbraw/zinc/63/10/15/1278631015.db2.gz VIVIQLAQSGYNKS-UHFFFAOYSA-N -2 1 347.754 2.323 20 10 EECDML Cc1oncc1S(=O)(=O)[N-]c1ccc([O-])c(Br)c1 ZINC001187368556 1279512530 /nfs/dbraw/zinc/51/25/30/1279512530.db2.gz HFNYPYPRTSKDHN-UHFFFAOYSA-N -2 1 333.163 2.252 20 10 EECDML CCc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(O)cc1F ZINC001597790771 989314848 /nfs/dbraw/zinc/31/48/48/989314848.db2.gz IRGNWTPUKWBHPL-UHFFFAOYSA-N -2 1 329.305 2.186 20 10 EECDML COC(=O)c1cc([O-])c(F)cc1[N-]S(=O)(=O)CCC(F)(F)F ZINC001259872449 1319716064 /nfs/dbraw/zinc/71/60/64/1319716064.db2.gz VYFNIDDIWPKHQA-UHFFFAOYSA-N -2 1 345.270 2.012 20 10 EECDML O=S(=O)([N-]c1ccc([O-])c(Br)c1)c1ccccn1 ZINC001259287667 1319512211 /nfs/dbraw/zinc/51/22/11/1319512211.db2.gz CAGXQPSELKXGGT-UHFFFAOYSA-N -2 1 329.175 2.351 20 10 EECDML O=C([O-])c1ccc(F)c(S(=O)(=O)Nc2c(F)cc([O-])cc2F)c1 ZINC001260216195 1319833812 /nfs/dbraw/zinc/83/38/12/1319833812.db2.gz WRXAZUHKIWYYJZ-UHFFFAOYSA-N -2 1 347.270 2.309 20 10 EECDML O=S(=O)([N-]c1ccc([O-])c(Cl)c1)c1cnn(CC(F)F)c1 ZINC000790067695 808388422 /nfs/dbraw/zinc/38/84/22/808388422.db2.gz JHWPQPCVGHWQIV-UHFFFAOYSA-N -2 1 337.735 2.308 20 10 EECDML CC(C)[C@H](C(=O)[O-])C(=O)NCc1cccc(Br)c1[O-] ZINC001602970680 971978132 /nfs/dbraw/zinc/97/81/32/971978132.db2.gz ZLSMKIXLCPCHLL-JTQLQIEISA-N -2 1 330.178 2.128 20 10 EECDML O=C([O-])C(F)(F)Oc1ccc(/C=C2\SC(=S)[N-]C2=O)cc1 ZINC000730732594 577052803 /nfs/dbraw/zinc/05/28/03/577052803.db2.gz LJDLSGUFCMQJJR-YVMONPNESA-N -2 1 331.321 2.232 20 10 EECDML Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccc(O)cc1C(=O)[O-] ZINC000314643167 684263727 /nfs/dbraw/zinc/26/37/27/684263727.db2.gz LEMGTAJPXHZGKA-UHFFFAOYSA-N -2 1 325.317 2.339 20 10 EECDML O=C([O-])CC1(CC(=O)OCC(=O)c2ccc([O-])c(O)c2)CCCC1 ZINC001601913311 1350395618 /nfs/dbraw/zinc/39/56/18/1350395618.db2.gz DXWKOHDLXGCNNU-UHFFFAOYSA-N -2 1 336.340 2.249 20 10 EECDML O=c1nc(NCc2cc(Cl)cc(Cl)c2[O-])nc2[nH][n-]cc1-2 ZINC000808088879 812452421 /nfs/dbraw/zinc/45/24/21/812452421.db2.gz FFEGBAILMOZMPI-UHFFFAOYSA-N -2 1 326.143 2.057 20 10 EECDML O=C([O-])COc1ccc(C(=O)NCc2cccc(Cl)c2[O-])cc1 ZINC001595119464 951965784 /nfs/dbraw/zinc/96/57/84/951965784.db2.gz YBLUSYHCORAKRJ-UHFFFAOYSA-N -2 1 335.743 2.439 20 10 EECDML O=C([O-])c1cccc(S(=O)(=O)Nc2cc(F)c([O-])cc2F)c1 ZINC001260190620 1319821086 /nfs/dbraw/zinc/82/10/86/1319821086.db2.gz WSHJFIHLYWHPFH-UHFFFAOYSA-N -2 1 329.280 2.169 20 10 EECDML O=C([O-])C1(C(=O)NCc2cccc(Cl)c2[O-])CCSCC1 ZINC001605929407 972849041 /nfs/dbraw/zinc/84/90/41/972849041.db2.gz CGQJTKAKFAGLAH-UHFFFAOYSA-N -2 1 329.805 2.260 20 10 EECDML Cc1cccc(C[C@H](CNC(=O)c2c(F)ccc(O)c2[O-])C(=O)[O-])c1 ZINC001600528718 1350073989 /nfs/dbraw/zinc/07/39/89/1350073989.db2.gz WNGJJFKUQPPDAA-GFCCVEGCSA-N -2 1 347.342 2.219 20 10 EECDML O=C([O-])[C@@H]1C[C@@H](NC(=O)c2c(F)ccc(O)c2[O-])c2ccccc21 ZINC001574557316 961997054 /nfs/dbraw/zinc/99/70/54/961997054.db2.gz IXCABEHKMNRHMY-ZYHUDNBSSA-N -2 1 331.299 2.280 20 10 EECDML O=S(=O)(CC(F)(F)F)[N-]c1ccc([O-])c(Br)c1 ZINC001253183257 1317791107 /nfs/dbraw/zinc/79/11/07/1317791107.db2.gz BBFDPQBYYKFSQP-UHFFFAOYSA-N -2 1 334.113 2.459 20 10 EECDML O=C([O-])c1ccccc1S(=O)(=O)NCc1cccc(Cl)c1[O-] ZINC001602475454 1350527833 /nfs/dbraw/zinc/52/78/33/1350527833.db2.gz ZIOWVJCFFKKZRG-UHFFFAOYSA-N -2 1 341.772 2.222 20 10 EECDML COCc1cccc(S(=O)(=O)[N-]c2ccc(O)cc2C(=O)[O-])c1 ZINC000776433077 577459798 /nfs/dbraw/zinc/45/97/98/577459798.db2.gz MEUNZWLZJWTCLL-UHFFFAOYSA-N -2 1 337.353 2.038 20 10 EECDML O=C([O-])[C@@]1(c2ccccc2)CCN(C(=O)c2c([O-])c(O)ccc2F)C1 ZINC001602622311 1350560093 /nfs/dbraw/zinc/56/00/93/1350560093.db2.gz MAQDOYCQLXEGRO-SFHVURJKSA-N -2 1 345.326 2.105 20 10 EECDML COc1cc([N-]S(=O)(=O)c2cccc(C)c2C(=O)[O-])ccc1O ZINC001607180995 1351444215 /nfs/dbraw/zinc/44/42/15/1351444215.db2.gz LUBGSMGHDYJXDR-UHFFFAOYSA-N -2 1 337.353 2.208 20 10 EECDML O=S(=O)([N-]c1ccc([O-])c(Cl)c1)c1cn2c(n1)CCCC2 ZINC000374848012 466756801 /nfs/dbraw/zinc/75/68/01/466756801.db2.gz UEVYJFNUZGNPPB-UHFFFAOYSA-N -2 1 327.793 2.379 20 10 EECDML COc1cc([N-]S(=O)(=O)c2ccc(/C=C\C(=O)[O-])cc2)ccc1O ZINC001599445471 998002293 /nfs/dbraw/zinc/00/22/93/998002293.db2.gz MFEMYWBUVKJSMB-WTKPLQERSA-N -2 1 349.364 2.299 20 10 EECDML O=C([O-])c1ccc(S(=O)(=O)Nc2cc(F)c([O-])cc2F)cc1 ZINC001260227731 1319837749 /nfs/dbraw/zinc/83/77/49/1319837749.db2.gz WVKYXTZAQWESQV-UHFFFAOYSA-N -2 1 329.280 2.169 20 10 EECDML O=C([O-])[C@H](CNC(=O)c1c(F)ccc(O)c1[O-])CC1CCCC1 ZINC001608420920 1351691306 /nfs/dbraw/zinc/69/13/06/1351691306.db2.gz DDZWVXNNICDCER-JTQLQIEISA-N -2 1 325.336 2.248 20 10 EECDML C[C@](CNC(=O)c1c(F)ccc(O)c1[O-])(C(=O)[O-])c1ccccc1 ZINC001603185136 972289206 /nfs/dbraw/zinc/28/92/06/972289206.db2.gz PVPQIQXVUGYDBZ-QGZVFWFLSA-N -2 1 333.315 2.009 20 10 EECDML CCn1cc(S(=O)(=O)[N-]c2ccc([O-])c(Br)c2)cn1 ZINC001259837765 1319701785 /nfs/dbraw/zinc/70/17/85/1319701785.db2.gz AZABLCUBJSNOTF-UHFFFAOYSA-N -2 1 346.206 2.172 20 10 EECDML O=C([O-])[C@@H]1CN(C(=O)c2c([O-])c(O)ccc2F)C[C@H]1c1ccccc1 ZINC001595187085 952271913 /nfs/dbraw/zinc/27/19/13/952271913.db2.gz PUEYIVWIDHSXSV-NWDGAFQWSA-N -2 1 345.326 2.177 20 10 EECDML O=S(=O)([N-]c1ccc([O-])c(F)c1)c1cccc(Br)n1 ZINC001196308383 1283979674 /nfs/dbraw/zinc/97/96/74/1283979674.db2.gz SLJRXYFFOXGJHA-UHFFFAOYSA-N -2 1 347.165 2.490 20 10 EECDML O=C([O-])c1ccc(C(=O)NCc2cccc(Br)c2[O-])[nH]1 ZINC001602323017 1350493937 /nfs/dbraw/zinc/49/39/37/1350493937.db2.gz DECANPHBHBTHIV-UHFFFAOYSA-N -2 1 339.145 2.111 20 10 EECDML Cc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cc(F)c([O-])c(F)c1 ZINC001185906406 1278841916 /nfs/dbraw/zinc/84/19/16/1278841916.db2.gz SGRFHWWCWJECSF-UHFFFAOYSA-N -2 1 343.307 2.478 20 10 EECDML O=C([O-])C[C@@H]1CSCCN1Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC001601968113 1350407653 /nfs/dbraw/zinc/40/76/53/1350407653.db2.gz XFHHMGXTJSBRAP-SNVBAGLBSA-N -2 1 346.792 2.346 20 10 EECDML O=C([O-])c1ccccc1S(=O)(=O)Nc1ccc([O-])c(F)c1F ZINC001198773261 1285353871 /nfs/dbraw/zinc/35/38/71/1285353871.db2.gz VMMFOIXQXVOQKV-UHFFFAOYSA-N -2 1 329.280 2.169 20 10 EECDML COC(=O)c1cc([O-])c(F)cc1[N-]S(=O)(=O)c1cccc(F)c1 ZINC001255648266 1318501185 /nfs/dbraw/zinc/50/11/85/1318501185.db2.gz WFOSYRYVFVIDMZ-UHFFFAOYSA-N -2 1 343.307 2.258 20 10 EECDML CC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(O)cc2C(=O)[O-])c1 ZINC000013464010 605523381 /nfs/dbraw/zinc/52/33/81/605523381.db2.gz WHGUYNDPJDVMIL-UHFFFAOYSA-N -2 1 335.337 2.094 20 10 EECDML O=C([O-])CN1C(=O)/C(=C\c2cc(Cl)cc(F)c2[O-])SC1=S ZINC000768269936 577553016 /nfs/dbraw/zinc/55/30/16/577553016.db2.gz SHWMQUDWKXNOGF-KRXBUXKQSA-N -2 1 347.776 2.471 20 10 EECDML Cc1cc(F)c(S(=O)(=O)[N-]c2ccc(O)cc2F)cc1C(=O)[O-] ZINC000758169627 577617497 /nfs/dbraw/zinc/61/74/97/577617497.db2.gz VLKCLQOFRRNOQF-UHFFFAOYSA-N -2 1 343.307 2.478 20 10 EECDML COC(=O)c1cc([O-])c(F)cc1[N-]S(=O)(=O)c1sccc1C ZINC001260069137 1319788914 /nfs/dbraw/zinc/78/89/14/1319788914.db2.gz LMRFFNZDQPAPRI-UHFFFAOYSA-N -2 1 345.373 2.489 20 10 EECDML O=C([O-])c1csc(S(=O)(=O)NCc2cccc(Cl)c2[O-])c1 ZINC001602564494 1350547504 /nfs/dbraw/zinc/54/75/04/1350547504.db2.gz WVGHCLMFYVSXDA-UHFFFAOYSA-N -2 1 347.801 2.284 20 10 EECDML O=C([O-])C1(CCCCNC(=O)c2c(F)ccc(O)c2[O-])CCC1 ZINC001601496605 1350296027 /nfs/dbraw/zinc/29/60/27/1350296027.db2.gz HAEAIXVCVRRZJP-UHFFFAOYSA-N -2 1 325.336 2.392 20 10 EECDML O=C([O-])C1(CS(=O)(=O)Nc2ccc([O-])c(F)c2F)CCCCC1 ZINC001601716090 1350346265 /nfs/dbraw/zinc/34/62/65/1350346265.db2.gz MIYAMHBGMZVZGA-UHFFFAOYSA-N -2 1 349.355 2.447 20 10 EECDML CC(=O)c1cc(O)ccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)[O-])c1 ZINC000758772730 577631002 /nfs/dbraw/zinc/63/10/02/577631002.db2.gz CHZKGJUNDOVTGG-UHFFFAOYSA-N -2 1 349.364 2.402 20 10 EECDML Cn1ccc([C@H](NCc2cc(Cl)cc(Cl)c2[O-])C(=O)[O-])n1 ZINC001610610100 1352253460 /nfs/dbraw/zinc/25/34/60/1352253460.db2.gz RZPWGLHTFYFIAH-NSHDSACASA-N -2 1 330.171 2.348 20 10 EECDML O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc(F)cc(F)c1[O-] ZINC001610852293 1352285992 /nfs/dbraw/zinc/28/59/92/1352285992.db2.gz NGXDONWGCTZFBC-UHFFFAOYSA-N -3 1 329.280 2.169 20 10 EECDML Cc1nc2ccc(S(=O)(=O)[N-]c3ccc(O)cc3C(=O)[O-])cc2o1 ZINC001600728125 1350122539 /nfs/dbraw/zinc/12/25/39/1350122539.db2.gz KWUVPVLRDURQMK-UHFFFAOYSA-N -2 1 348.336 2.341 20 10 EECDML CC(C)c1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])cn2C)ccc1O ZINC001603993237 1350822860 /nfs/dbraw/zinc/82/28/60/1350822860.db2.gz DRYRKZJINNARSA-UHFFFAOYSA-N -2 1 338.385 2.353 20 10 EECDML Cc1cc(F)cc(S(=O)(=O)[N-]c2ccc(O)c(C(=O)[O-])c2)c1 ZINC000757653595 577861850 /nfs/dbraw/zinc/86/18/50/577861850.db2.gz BXZMUJGOXGKLFN-UHFFFAOYSA-N -2 1 325.317 2.339 20 10 EECDML CC[C@@H](CNC(=O)NCc1cccc(Br)c1[O-])C(=O)[O-] ZINC001521225142 969789132 /nfs/dbraw/zinc/78/91/32/969789132.db2.gz DYZGPURGNYXJLZ-QMMMGPOBSA-N -2 1 345.193 2.065 20 10 EECDML COC(=O)c1cc([O-])c(F)cc1[N-]S(=O)(=O)c1ccccc1F ZINC001255497012 1318440213 /nfs/dbraw/zinc/44/02/13/1318440213.db2.gz FLRGHDOTFXGHNC-UHFFFAOYSA-N -2 1 343.307 2.258 20 10 EECDML O=C([O-])c1cccc(S(=O)(=O)Nc2ccc([O-])c(F)c2F)c1 ZINC001260189298 1319820074 /nfs/dbraw/zinc/82/00/74/1319820074.db2.gz RJCKDUAOGABKAB-UHFFFAOYSA-N -2 1 329.280 2.169 20 10 EECDML CC(=O)c1cc(O)ccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1C ZINC000758775121 577631076 /nfs/dbraw/zinc/63/10/76/577631076.db2.gz RQZGYSQHAASJEG-UHFFFAOYSA-N -2 1 349.364 2.402 20 10 EECDML C[C@@H](C(=O)NCc1ccc(C(=O)[O-])cc1)N(C)Cc1ccccc1O ZINC000736216099 578188503 /nfs/dbraw/zinc/18/85/03/578188503.db2.gz UWSMJKHKSFDNPB-ZDUSSCGKSA-N -2 1 342.395 2.227 20 10 EECDML CCN(C)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-] ZINC000080002051 1210770252 /nfs/dbraw/zinc/77/02/52/1210770252.db2.gz DLRHEYPYHMAYIQ-UHFFFAOYSA-N -2 1 340.426 2.346 20 10 EECDML O=C([O-])c1cc(S(=O)(=O)Nc2cc(Cl)c(O)cc2F)c[nH]1 ZINC000808113940 812461849 /nfs/dbraw/zinc/46/18/49/812461849.db2.gz NIWOSJVPOKPXTP-UHFFFAOYSA-N -3 1 334.712 2.012 20 10 EECDML C[C@@H](CC(=O)[O-])CC(=O)NCc1cccc(Br)c1[O-] ZINC001592388556 977933644 /nfs/dbraw/zinc/93/36/44/977933644.db2.gz XQEBJRUFINCODI-MRVPVSSYSA-N -2 1 330.178 2.272 20 10 EECDML COC[C@]1(C(=O)[O-])CCCN1Cc1cc(Cl)cc(C(C)=O)c1[O-] ZINC000818327844 978919152 /nfs/dbraw/zinc/91/91/52/978919152.db2.gz JKLNHTCFCWQAHG-INIZCTEOSA-N -2 1 341.791 2.314 20 10 EECDML O=C([O-])CC1(CNC(=O)c2c(F)ccc(O)c2[O-])CCCCC1 ZINC001608679629 1351740283 /nfs/dbraw/zinc/74/02/83/1351740283.db2.gz CBUMCAOKLFQBHC-UHFFFAOYSA-N -2 1 325.336 2.392 20 10 EECDML O=C([O-])c1ccc(S(=O)(=O)NCc2cccc(Cl)c2[O-])s1 ZINC001608913215 1351792480 /nfs/dbraw/zinc/79/24/80/1351792480.db2.gz SCDGJEZNBGSNEP-UHFFFAOYSA-N -2 1 347.801 2.284 20 10 EECDML O=C([O-])c1cc(O)ccc1[N-]S(=O)(=O)c1cc(F)c(F)c(F)c1 ZINC000776432818 577459772 /nfs/dbraw/zinc/45/97/72/577459772.db2.gz GOXNGZIQQZVJAH-UHFFFAOYSA-N -2 1 347.270 2.309 20 10 EECDML 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