smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])c1ccc(N)cc1 ZINC000082698704 178199133 /nfs/dbraw/zinc/19/91/33/178199133.db2.gz FQAFCKMJKXCKTF-JTQLQIEISA-N -2 0 294.307 0.591 10 0 CCAERL O=C([O-])CC[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)[O-] ZINC000001530233 169712119 /nfs/dbraw/zinc/71/21/19/169712119.db2.gz CYRKYXZJUIBBJX-JTQLQIEISA-N -2 0 281.264 0.369 10 0 endogenous,in-man CCAERL O=C([O-])CCC(=O)Nc1cccc(OCC(=O)[O-])c1 ZINC000008189942 170323488 /nfs/dbraw/zinc/32/34/88/170323488.db2.gz MSNRULGNROFZQT-UHFFFAOYSA-N -2 0 267.237 0.953 10 0 CCAERL Cc1cnc([N-]S(=O)(=O)CCC(=O)[O-])s1 ZINC000020244967 171097462 /nfs/dbraw/zinc/09/74/62/171097462.db2.gz OIUGYTOIDCRUHO-UHFFFAOYSA-N -2 0 250.301 0.090 10 0 CCAERL Cc1n[nH]c(C)c1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cn1 ZINC000021949233 171338763 /nfs/dbraw/zinc/33/87/63/171338763.db2.gz YFSPPDCRJOEYBC-UHFFFAOYSA-N -2 0 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Cn1cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])s2)cn1 ZINC000035426975 172194670 /nfs/dbraw/zinc/19/46/70/172194670.db2.gz XFBSNZKEMJAOKD-UHFFFAOYSA-N -2 0 287.322 0.981 10 0 CCAERL O=C([O-])CC[C@H](NC(=O)c1ccc(Cl)nc1)C(=O)[O-] ZINC000037387603 173170830 /nfs/dbraw/zinc/17/08/30/173170830.db2.gz OVMFEESMSHRYEW-ZETCQYMHSA-N -2 0 286.671 0.783 10 0 CCAERL C[C@H]1CCC[C@H](C)N1C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000166690481 299891811 /nfs/dbraw/zinc/89/18/11/299891811.db2.gz QCIZHRUMNOLYLR-XHNCKOQMSA-N -2 0 272.301 0.887 10 0 CCAERL O=C([O-])[C@@H]1CC[C@H]1C(=O)N1CCC[C@H](c2nnn[n-]2)C1 ZINC000720625285 955180282 /nfs/dbraw/zinc/18/02/82/955180282.db2.gz VJMFCZAPIFOHRD-DJLDLDEBSA-N -2 0 279.300 0.017 10 0 CCAERL O=C([O-])[C@@H]1C[C@@H]1CNC(=O)c1ccc(F)cc1[O-] ZINC000715308947 977737221 /nfs/dbraw/zinc/73/72/21/977737221.db2.gz MIZJTDQODAKURU-HZGVNTEJSA-N -2 0 253.229 0.982 10 0 CCAERL O=C([O-])CC[C@H](NC(=O)Oc1ccc(CO)cc1)C(=O)[O-] ZINC000029410808 348112564 /nfs/dbraw/zinc/11/25/64/348112564.db2.gz WRJRVEZHZASZKL-JTQLQIEISA-N -2 0 297.263 0.585 10 0 CCAERL Cc1cnc([N-]S(=O)(=O)[C@H](C)C(=O)[O-])s1 ZINC000042521343 348284226 /nfs/dbraw/zinc/28/42/26/348284226.db2.gz OHOITTJVRSYWCW-RXMQYKEDSA-N -2 0 250.301 0.088 10 0 CCAERL Cc1cccc(CC(=O)N(CC(=O)[O-])CC(=O)[O-])c1 ZINC000104333413 185972078 /nfs/dbraw/zinc/97/20/78/185972078.db2.gz RCHZIQIZJLNFFC-UHFFFAOYSA-N -2 0 265.265 0.535 10 0 CCAERL CC1CCN(C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])CC1 ZINC000166484162 350799644 /nfs/dbraw/zinc/79/96/44/350799644.db2.gz XVMYIOLBXXDYFK-MRVPVSSYSA-N -2 0 258.274 0.356 10 0 CCAERL O=C([O-])c1cc(NC(=O)C2=NCCN2)cc(C(=O)[O-])c1 ZINC000256029880 352546647 /nfs/dbraw/zinc/54/66/47/352546647.db2.gz FEFWARXAHIUCTH-UHFFFAOYSA-N -2 0 277.236 0.023 10 0 CCAERL O=C([O-])C[C@@H](C(=O)[O-])[P@](=O)([O-])[C@H]1CCCC[C@@H]1O ZINC000020160322 304073166 /nfs/dbraw/zinc/07/31/66/304073166.db2.gz OWSXQOKGZYKHJT-FXQIFTODSA-N -3 0 280.213 0.488 10 0 CCAERL O=C([O-])/C=C/C(=O)Nc1ccc(OCC(=O)[O-])cc1 ZINC000000458335 169645862 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O=C([O-])[C@@]1(O)CCN(Cc2nc(=O)c3sccc3[n-]2)C1 ZINC000706479392 977338669 /nfs/dbraw/zinc/33/86/69/977338669.db2.gz JBEMQCHVCSNINQ-GFCCVEGCSA-N -2 0 295.320 0.418 10 0 CCAERL CC(C)(C)OC(=O)NC[C@@H](CC(=O)[O-])S(=O)(=O)[O-] ZINC000115279754 349850746 /nfs/dbraw/zinc/85/07/46/349850746.db2.gz XEGFPVUAHKTBAA-ZCFIWIBFSA-N -2 0 283.302 0.242 10 0 CCAERL O=C([O-])CC[C@H](NC(=O)N1CCSCC1)C(=O)[O-] ZINC000040558215 388852894 /nfs/dbraw/zinc/85/28/94/388852894.db2.gz FNDRLURWXWKUKJ-ZETCQYMHSA-N -2 0 276.314 0.063 10 0 CCAERL O=C([O-])CCCS(=O)(=O)[N-]c1nncs1 ZINC000020245652 171098468 /nfs/dbraw/zinc/09/84/68/171098468.db2.gz DFYPDALSFOFUMA-UHFFFAOYSA-N -2 0 251.289 0.145 10 0 CCAERL COC(=O)c1ccccc1[N-]S(=O)(=O)CC(=O)[O-] ZINC000036133294 172455691 /nfs/dbraw/zinc/45/56/91/172455691.db2.gz WWFSLKGRROYOTN-UHFFFAOYSA-N -2 0 273.266 0.300 10 0 CCAERL C[C@@H](C(=O)[O-])S(=O)(=O)[N-]c1sccc1C(N)=O ZINC000042522766 174773636 /nfs/dbraw/zinc/77/36/36/174773636.db2.gz AVXPCEOQNKDHNP-BYPYZUCNSA-N -2 0 278.311 0.062 10 0 CCAERL Cc1ccc(-n2[n-]c(=O)c(CCO)c2C(=O)[O-])cc1 ZINC000045946531 175387912 /nfs/dbraw/zinc/38/79/12/175387912.db2.gz UYRPCDXESRPJSE-UHFFFAOYSA-N -2 0 262.265 0.707 10 0 CCAERL C[C@H]1CCCCN1C(=O)N(CC(=O)[O-])CC(=O)[O-] ZINC000110969775 544560960 /nfs/dbraw/zinc/56/09/60/544560960.db2.gz FRAIVXHRRUQNRJ-QMMMGPOBSA-N -2 0 258.274 0.452 10 0 CCAERL CC(C)(C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])c1ccc(N)cc1 ZINC000082698705 178199337 /nfs/dbraw/zinc/19/93/37/178199337.db2.gz FQAFCKMJKXCKTF-SNVBAGLBSA-N -2 0 294.307 0.591 10 0 CCAERL O=C([O-])CCCNc1c2n[nH]cc2ncc1C(=O)[O-] ZINC000089219645 349379075 /nfs/dbraw/zinc/37/90/75/349379075.db2.gz JZGRNPRNXNEQKN-UHFFFAOYSA-N -2 0 264.241 0.933 10 0 CCAERL COc1ccccc1NC(=O)CN(CC(=O)[O-])CC(=O)[O-] ZINC000110972042 186338020 /nfs/dbraw/zinc/33/80/20/186338020.db2.gz WRNQSDXPZDBNMI-UHFFFAOYSA-N -2 0 296.279 0.105 10 0 CCAERL O=C([O-])CCn1ccnc1-c1nccn1CCC(=O)[O-] ZINC000169447284 350837642 /nfs/dbraw/zinc/83/76/42/350837642.db2.gz NSQQJWHKXHDLEA-UHFFFAOYSA-N -2 0 278.268 0.696 10 0 CCAERL O=C([O-])C[C@@H](C(=O)[O-])[P@](=O)([O-])[C@H]1CCCC[C@H]1O ZINC000020160321 304073360 /nfs/dbraw/zinc/07/33/60/304073360.db2.gz OWSXQOKGZYKHJT-CSMHCCOUSA-N -3 0 280.213 0.488 10 0 CCAERL O=C([O-])C[C@@]1(C(=O)[O-])CC(c2cccc(O)c2)=NO1 ZINC000584638908 359185160 /nfs/dbraw/zinc/18/51/60/359185160.db2.gz URBBSVKIHBRCIX-GFCCVEGCSA-N -2 0 265.221 0.815 10 0 CCAERL CC[C@H](C)[C@H](NC(=O)[C@@H]1[C@H](C(=O)[O-])C1(C)C)C(=O)[O-] ZINC000263555107 287732077 /nfs/dbraw/zinc/73/20/77/287732077.db2.gz NSBVUTCDGFDBLV-MAUMQABQSA-N -2 0 271.313 0.959 10 0 CCAERL O=C([O-])c1cc(S(=O)(=O)[N-]CCc2ccoc2)on1 ZINC000703191064 977159868 /nfs/dbraw/zinc/15/98/68/977159868.db2.gz CCGKDADAJLNBQD-UHFFFAOYSA-N -2 0 286.265 0.487 10 0 CCAERL O=C([O-])C(C(=O)[O-])c1ccc(C(C(=O)[O-])C(=O)[O-])cc1 ZINC000113451505 349812275 /nfs/dbraw/zinc/81/22/75/349812275.db2.gz MUIPIEWPXJEGTF-UHFFFAOYSA-N -4 0 282.204 0.192 10 0 CCAERL 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