smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CC(C(=O)NC1CCCCC1)=C([O-])c1ccc(C(=O)[O-])c(F)c1 ZINC000833064351 604882026 /nfs/dbraw/zinc/88/20/26/604882026.db2.gz QVEYWTPVYGGILS-CYBMUJFWSA-N -2 0 332.331 2.295 20 30 EEEDRL Cc1sc([N-]S(=O)(=O)c2ccc(C#N)nc2)c(C(=O)[O-])c1C ZINC000833758017 605302852 /nfs/dbraw/zinc/30/28/52/605302852.db2.gz IIZSDHZUVLRZAU-UHFFFAOYSA-N -2 0 337.382 2.131 20 30 EEEDRL COC(=O)c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1C#N ZINC001242160316 1309622779 /nfs/dbraw/zinc/62/27/79/1309622779.db2.gz ATSJHDPDWRRPFB-UHFFFAOYSA-N -2 0 325.276 2.408 20 30 EEEDRL N#Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)c(C#N)c1 ZINC001260216413 1319834083 /nfs/dbraw/zinc/83/40/83/1319834083.db2.gz HQBZLUKUJVZFGR-UHFFFAOYSA-N -2 0 345.311 2.068 20 30 EEEDRL N#Cc1ccc(Cl)c([N-]S(=O)(=O)c2cc(C(=O)[O-])co2)c1 ZINC001601103128 1350210134 /nfs/dbraw/zinc/21/01/34/1350210134.db2.gz 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N#Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2F)s1 ZINC000230323790 160217730 /nfs/dbraw/zinc/21/77/30/160217730.db2.gz LVOQSKKERPUGGT-UHFFFAOYSA-N -2 0 326.330 2.258 20 30 EEEDRL N#Cc1cc(F)ccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000126203038 463616014 /nfs/dbraw/zinc/61/60/14/463616014.db2.gz PJABYOYAGOWPRD-UHFFFAOYSA-N -2 0 326.330 2.258 20 30 EEEDRL CNc1ccc(C#N)cc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1F ZINC000350868593 466626983 /nfs/dbraw/zinc/62/69/83/466626983.db2.gz IKKHZEZGLAMZRT-UHFFFAOYSA-N -2 0 349.343 2.238 20 30 EEEDRL C=CCCS(=O)(=O)[N-][C@H](c1ccc(C(=O)[O-])cc1)C(F)(F)F ZINC000567808214 468214562 /nfs/dbraw/zinc/21/45/62/468214562.db2.gz JHKITTVLKQIJQN-LLVKDONJSA-N -2 0 337.319 2.484 20 30 EEEDRL Cc1cnc([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)c(C#N)c1 ZINC001192114348 1281803928 /nfs/dbraw/zinc/80/39/28/1281803928.db2.gz VRKSUKTYLMRNOG-UHFFFAOYSA-N -2 0 345.380 2.080 20 30 EEEDRL N#Cc1cc([N-]S(=O)(=O)Cc2noc3ccccc32)c([O-])cc1F ZINC001194099578 1282908510 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EEEDRL N#Cc1cccnc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl ZINC001187545804 960544832 /nfs/dbraw/zinc/54/48/32/960544832.db2.gz XKWVMXKIMQLERE-UHFFFAOYSA-N -2 0 337.744 2.106 20 30 EEEDRL C=C[C@@H](Sc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[n-]1)C(=O)[O-] ZINC001588715384 983955774 /nfs/dbraw/zinc/95/57/74/983955774.db2.gz WYBYRSVVSQJQFB-GFCCVEGCSA-N -2 0 343.364 2.461 20 30 EEEDRL CSc1[n-]c(=O)c(C(=O)NCCCCCCC(=O)[O-])cc1C#N ZINC001599804312 988229012 /nfs/dbraw/zinc/22/90/12/988229012.db2.gz FXUYRAOOPHDCHT-UHFFFAOYSA-N -2 0 337.401 2.146 20 30 EEEDRL CC(=Cc1cccc(OCCC(=O)[O-])c1)c1nc(C)c(C#N)c(=O)[n-]1 ZINC000435339193 314894162 /nfs/dbraw/zinc/89/41/62/314894162.db2.gz PYZWFSITPAVGHZ-FLIBITNWSA-N -2 0 339.351 2.364 20 30 EEEDRL COc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C#N)c(C)c1 ZINC000326858221 465045384 /nfs/dbraw/zinc/04/53/84/465045384.db2.gz UXCGKNAWJZCVQR-UHFFFAOYSA-N -2 0 346.364 2.374 20 30 EEEDRL C[C@@H](Oc1cccc(C(=O)/C=C/c2ccc(C(=O)[O-])[nH]2)c1)C(=O)[O-] ZINC000827896259 601331238 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COC(=O)c1cc(C#N)cc(Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1 ZINC001176244628 798393308 /nfs/dbraw/zinc/39/33/08/798393308.db2.gz MGKSAZPDRDWRLE-UHFFFAOYSA-N -2 0 340.291 2.485 20 30 EEEDRL C[C@](C#N)(CC(=O)[O-])C(=O)NCc1cc(Cl)cc(Cl)c1[O-] ZINC001609693039 970452650 /nfs/dbraw/zinc/45/26/50/970452650.db2.gz QCLFLWUYSDPTHF-CYBMUJFWSA-N -2 0 331.155 2.320 20 30 EEEDRL N#Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2F)s1 ZINC000336849286 465050784 /nfs/dbraw/zinc/05/07/84/465050784.db2.gz QVPNZPJHUBFEBH-UHFFFAOYSA-N -2 0 326.330 2.258 20 30 EEEDRL COc1cc([N-]S(=O)(=O)c2ccccc2C#N)ccc1C(=O)[O-] ZINC000336872779 465066271 /nfs/dbraw/zinc/06/62/71/465066271.db2.gz PPDTVFPFBTUKGJ-UHFFFAOYSA-N -2 0 332.337 2.066 20 30 EEEDRL N#Cc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@@H]2CCC(=O)[O-])s1 ZINC000568844637 468394165 /nfs/dbraw/zinc/39/41/65/468394165.db2.gz LLGUXFPIWHBJBI-ZYHUDNBSSA-N -2 0 342.442 2.322 20 30 EEEDRL CC[C@@H](C)C[C@@H]([N-]S(=O)(=O)c1c(F)cc(C#N)cc1F)C(=O)[O-] ZINC000776614124 577464507 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C=C(C)C[C@H](NC(=O)c1nn(-c2ccc(F)cc2C)cc1[O-])C(=O)[O-] ZINC001588548302 983624020 /nfs/dbraw/zinc/62/40/20/983624020.db2.gz SVAYXNQQWPVPAA-LBPRGKRZSA-N -2 0 347.346 2.175 20 30 EEEDRL C=CCC1(C(=O)[N-]S(=O)(=O)Cc2cccc(C(=O)[O-])c2)CCC1 ZINC001588765104 984124690 /nfs/dbraw/zinc/12/46/90/984124690.db2.gz QLRDZJWTUBXMRX-UHFFFAOYSA-N -2 0 337.397 2.077 20 30 EEEDRL CCc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cc(C#N)ccc1NC ZINC001597785159 989299823 /nfs/dbraw/zinc/29/98/23/989299823.db2.gz AHTIUJQRWSQWSG-UHFFFAOYSA-N -2 0 349.368 2.254 20 30 EEEDRL CC(C)(C)n1cc(C#N)c([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)n1 ZINC000267450575 256060420 /nfs/dbraw/zinc/06/04/20/256060420.db2.gz RKLCFPGUWOSFPB-UHFFFAOYSA-N -2 0 348.384 2.009 20 30 EEEDRL O=C([O-])CCOc1cccc(CN=Nc2ccc(C(=O)[O-])cn2)c1 ZINC000763372292 577720117 /nfs/dbraw/zinc/72/01/17/577720117.db2.gz VOTOULSMYLQPDE-UHFFFAOYSA-N -2 0 329.312 2.079 20 30 EEEDRL C[C@H](Oc1cccc(C(=O)/C=C/c2ccc(C(=O)[O-])[nH]2)c1)C(=O)[O-] ZINC000827896258 601331302 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EEEDRL N#CC(C(=O)NC1CCCCC1)=C([O-])c1ccc(C(=O)[O-])cc1F ZINC001608170256 1351639721 /nfs/dbraw/zinc/63/97/21/1351639721.db2.gz LEWVTGWCSUVBJH-ZDUSSCGKSA-N -2 0 332.331 2.295 20 30 EEEDRL C=C[C@H](CC(=O)N1C[C@H](C(=O)[O-])CC[C@@H]1C(=O)[O-])c1ccccc1 ZINC000910191762 786523479 /nfs/dbraw/zinc/52/34/79/786523479.db2.gz LQOQNMMIBXAOME-BPLDGKMQSA-N -2 0 331.368 2.123 20 30 EEEDRL COc1ccc(S(=O)(=O)[N-]c2ccc(C#N)s2)cc1C(=O)[O-] ZINC001185275697 802433515 /nfs/dbraw/zinc/43/35/15/802433515.db2.gz PYBMMYYTMKHNES-UHFFFAOYSA-N -2 0 338.366 2.127 20 30 EEEDRL Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2O)ccc1C#N ZINC000324425134 466646816 /nfs/dbraw/zinc/64/68/16/466646816.db2.gz UDGCVSCWXRVMSX-UHFFFAOYSA-N -2 0 332.337 2.071 20 30 EEEDRL Cc1[nH]c2ccccc2c1C([O-])=C(C#N)C(=O)CSCC(=O)[O-] ZINC000740035365 578078163 /nfs/dbraw/zinc/07/81/63/578078163.db2.gz RMFLWGJQFNPTFO-NSHDSACASA-N -2 0 330.365 2.186 20 30 EEEDRL Cc1csc(C(C#N)=C([O-])COC(=O)c2cccc(C(=O)[O-])c2)n1 ZINC000821147000 598145169 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