smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])Cc1cccc(S(=O)(=O)N2CCCC[C@H]2C(=O)[O-])c1 ZINC000887268899 590955962 /nfs/dbraw/zinc/95/59/62/590955962.db2.gz XSJOOMRCQNGLBA-LBPRGKRZSA-N -2 0 327.358 0.942 50 0 ECAARL O=C([O-])/C=C\C(=O)NCc1cccc(CNC(=O)/C=C\C(=O)[O-])c1 ZINC000033301791 202256701 /nfs/dbraw/zinc/25/67/01/202256701.db2.gz OOFBGHCVZDGOMM-PEPZGXQESA-N -2 0 332.312 0.201 50 0 ECAARL COc1ccc([C@H](CC(=O)[O-])c2c([O-])n(C)c(=O)n(C)c2=O)cc1 ZINC000005120162 435984179 /nfs/dbraw/zinc/98/41/79/435984179.db2.gz BZLPLCCNTMKMQV-NSHDSACASA-N -2 0 334.328 0.920 50 0 ECAARL Cc1nn2c([n-]1)nc(C)c(Cc1c(C)nc3[n-]c(C)nn3c1=O)c2=O ZINC000005576271 435991625 /nfs/dbraw/zinc/99/16/25/435991625.db2.gz QDFHEDDYGCRWNZ-UHFFFAOYSA-N -2 0 340.347 0.798 50 0 ECAARL COc1ccc(CN2C[C@H](O)C[C@H]2C(=O)[O-])cc1OCC(=O)[O-] ZINC000244718756 243067126 /nfs/dbraw/zinc/06/71/26/243067126.db2.gz 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CS(=O)(=O)[N-]c1ccc(F)cc1C(=O)N1CCO[C@H](C(=O)[O-])C1 ZINC000262942379 165403886 /nfs/dbraw/zinc/40/38/86/165403886.db2.gz ZZOSGUZVFARHHB-NSHDSACASA-N -2 0 346.336 0.123 50 0 ECAARL Cc1[n-]n(C2=NC(=O)C(Cc3ccccc3)C([O-])=N2)c(=O)c1CCO ZINC000012338665 436051844 /nfs/dbraw/zinc/05/18/44/436051844.db2.gz GOZZJSJVPJYRHE-UHFFFAOYSA-N -2 0 342.355 0.389 50 0 ECAARL CN(C(=O)c1cnc([O-])n(C)c1=O)[C@H](Cc1ccccc1)C(=O)[O-] ZINC000263465518 436967015 /nfs/dbraw/zinc/96/70/15/436967015.db2.gz QVXMBEXYNMNHPR-GFCCVEGCSA-N -2 0 331.328 0.254 50 0 ECAARL Cn1cccc1C(=O)N[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000072273311 545679416 /nfs/dbraw/zinc/67/94/16/545679416.db2.gz GVPKQQFNDWCFSI-UHFFFAOYSA-N -2 0 341.320 0.486 50 0 ECAARL CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000001890537 201358797 /nfs/dbraw/zinc/35/87/97/201358797.db2.gz ALKFYDQGZGCQKC-CHWSQXEVSA-N -2 0 336.344 0.168 50 0 ECAARL CCC[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)[O-])n2C)C[C@H]1C(=O)[O-] ZINC000091625935 436454103 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CCc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cnn(CCO)c1 ZINC000067659890 215176803 /nfs/dbraw/zinc/17/68/03/215176803.db2.gz WFIBMNKXUVPYOP-UHFFFAOYSA-N -2 0 339.373 0.937 50 0 ECAARL CS(=O)(=O)[N-]c1ccc(F)cc1C(=O)N1CCO[C@@H](C(=O)[O-])C1 ZINC000262942375 436944814 /nfs/dbraw/zinc/94/48/14/436944814.db2.gz ZZOSGUZVFARHHB-LLVKDONJSA-N -2 0 346.336 0.123 50 0 ECAARL CCS(=O)(=O)c1ccc([O-])c(NC(=O)CSCC(=O)[O-])c1 ZINC000004324935 210171370 /nfs/dbraw/zinc/17/13/70/210171370.db2.gz PWTOOEKUYUUQLQ-UHFFFAOYSA-N -2 0 333.387 0.942 50 0 ECAARL Cn1cnnc1SCC(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000002488762 435964774 /nfs/dbraw/zinc/96/47/74/435964774.db2.gz GTJXPCMUVOMGOV-UHFFFAOYSA-N -2 0 336.329 0.942 50 0 ECAARL COc1cc([N-]S(=O)(=O)c2cnn(C)c2)c(C(=O)[O-])c(OC)c1 ZINC000069871625 435971684 /nfs/dbraw/zinc/97/16/84/435971684.db2.gz OYMDFHWWTVLQQT-UHFFFAOYSA-N -2 0 341.345 0.936 50 0 ECAARL Cc1ccc(-n2c(O)c3[n-][n-]c(C(=O)c4cnccn4)c-3c2=O)cc1 ZINC000016029866 436087238 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0 ECAARL Cc1cc(=O)oc2cc(OCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])ccc12 ZINC000002132703 209822425 /nfs/dbraw/zinc/82/24/25/209822425.db2.gz VSNACDYVLSLTKI-NSHDSACASA-N -2 0 349.295 0.524 50 0 ECAARL CC(=O)N1CC2(C[C@H]1C(=O)[O-])CCN(c1nc(C(=O)[O-])co1)CC2 ZINC000072145960 436034363 /nfs/dbraw/zinc/03/43/63/436034363.db2.gz XANGGPAATQKQQT-NSHDSACASA-N -2 0 337.332 0.665 50 0 ECAARL C[C@H](NC(=O)c1cnc([O-])n(C)c1=O)c1ccc(OCC(=O)[O-])cc1 ZINC000263105440 245330329 /nfs/dbraw/zinc/33/03/29/245330329.db2.gz RKZXBSCASSWFDH-VIFPVBQESA-N -2 0 347.327 0.440 50 0 ECAARL COc1cc([N-]S(=O)(=O)c2cn(C)cn2)c(C(=O)[O-])c(OC)c1 ZINC000069778214 435965561 /nfs/dbraw/zinc/96/55/61/435965561.db2.gz HGOJNDUCFYYBGN-UHFFFAOYSA-N -2 0 341.345 0.936 50 0 ECAARL CN(CC(=O)N1CCC[C@H](C(=O)[O-])C1)C(=O)c1ccc2n[nH]nc2c1 ZINC000262280052 436920682 /nfs/dbraw/zinc/92/06/82/436920682.db2.gz ZKIHEECJGHHPQX-NSHDSACASA-N -2 0 345.359 0.353 50 0 ECAARL O=S(=O)([O-])c1ccc2c3nnoc3cc(S(=O)(=O)[O-])c2c1 ZINC000003098185 435971836 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435964849 /nfs/dbraw/zinc/96/48/49/435964849.db2.gz KWWGBMVDRCMYSY-JTQLQIEISA-N -2 0 327.280 0.779 50 0 ECAARL O=C([O-])[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000003972138 304184889 /nfs/dbraw/zinc/18/48/89/304184889.db2.gz HZLAWYIBLZNRFZ-VXGBXAGGSA-N -2 0 340.376 0.698 50 0 investigational ECAARL Cc1c(C(=O)[O-])sc(S(=O)(=O)N2CCNCC2)c1C(=O)[O-] ZINC000003394916 435974472 /nfs/dbraw/zinc/97/44/72/435974472.db2.gz WEKGYLLHXQBDJM-UHFFFAOYSA-N -2 0 334.375 0.047 50 0 ECAARL O=C(c1[n-][n-]c2c(O)n(-c3cccc(F)c3)c(=O)c1-2)c1cnccn1 ZINC000017859040 436102394 /nfs/dbraw/zinc/10/23/94/436102394.db2.gz ODHGFPONGSCLQX-YPMHNXCESA-N -2 0 339.286 0.316 50 0 ECAARL O=C([O-])[C@@H]1CC(=O)N(c2ccc(N3C[C@@H](C(=O)[O-])CC3=O)cc2)C1 ZINC000015079790 436079518 /nfs/dbraw/zinc/07/95/18/436079518.db2.gz VFEDIZNGAQPEAJ-AOOOYVTPSA-N -2 0 332.312 0.562 50 0 ECAARL CCOC(=O)c1[n-]n(N=O)c2c(O)n(-c3cccc(OC)c3)c(=O)c1-2 ZINC000101016355 219113781 /nfs/dbraw/zinc/11/37/81/219113781.db2.gz 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