smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc(C=C2SC(=O)[N-]C2=O)ccc1OCC(=O)[O-] ZINC000005201141 181216153 /nfs/dbraw/zinc/21/61/53/181216153.db2.gz YTXUYVKJFRBYCJ-IZZDOVSWSA-N -2 1 323.326 1.873 50 0 DDAAML CO[C@H](C)CS(=O)(=O)[N-]c1cc(C)cc(F)c1C(=O)[O-] ZINC000663266883 484774024 /nfs/dbraw/zinc/77/40/24/484774024.db2.gz OIQAMSLKLFCUDI-MRVPVSSYSA-N -2 1 305.327 1.609 50 0 DDAAML COc1cc(C=C2SC(=O)[N-]C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000013881570 406868527 /nfs/dbraw/zinc/86/85/27/406868527.db2.gz MCFXTTYFLPQGOE-KSRYWAHESA-N -2 1 323.326 1.871 50 0 DDAAML COc1cc2[n-]c([O-])c(C(=O)NC3CC3)c(=O)c2cc1OC ZINC000008994563 406799586 /nfs/dbraw/zinc/79/95/86/406799586.db2.gz ZRLDAUQWGMGZNY-UHFFFAOYSA-N -2 1 304.302 1.143 50 0 DDAAML O=C([O-])C[C@@H]1COCCN1C(=O)c1cc2ccccc2cc1[O-] ZINC000220398914 304078411 /nfs/dbraw/zinc/07/84/11/304078411.db2.gz OMLPHSLPFBVQNN-CYBMUJFWSA-N -2 1 315.325 1.861 50 0 DDAAML NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1 ZINC000013264894 181840352 /nfs/dbraw/zinc/84/03/52/181840352.db2.gz DQFBPVAAGKBOLE-UHFFFAOYSA-N -2 1 320.326 1.285 50 0 DDAAML Cc1ccccc1CNC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000071916461 406867897 /nfs/dbraw/zinc/86/78/97/406867897.db2.gz HXQCGZKAQVLLMI-UHFFFAOYSA-N -2 1 324.340 1.571 50 0 DDAAML Cc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc2n[nH]nc2c1 ZINC000353825894 257235838 /nfs/dbraw/zinc/23/58/38/257235838.db2.gz MAWOURJOROUPCX-UHFFFAOYSA-N -2 1 322.302 1.358 50 0 DDAAML CC[C@@H](NC(=O)Cc1c(C)c2ccc([O-])cc2oc1=O)C(=O)[O-] ZINC000004063131 181068632 /nfs/dbraw/zinc/06/86/32/181068632.db2.gz FPHRLNBKMDDMRT-GFCCVEGCSA-N -2 1 319.313 1.329 50 0 biogenic DDAAML CCCC1(C(=O)[O-])CCN(C(=O)Cc2c(C)[n-][nH]c2=O)CC1 ZINC000426379736 419453348 /nfs/dbraw/zinc/45/33/48/419453348.db2.gz NEMXNBXYXDUJJM-UHFFFAOYSA-N -2 1 309.366 1.460 50 0 DDAAML C[C@@H](Oc1ccc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc1)C(=O)[O-] ZINC000001865786 406678248 /nfs/dbraw/zinc/67/82/48/406678248.db2.gz ZHMSCNOLSRNRDR-SSDOTTSWSA-N -2 1 320.326 1.704 50 0 DDAAML C[C@@H](Oc1ccc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc1)C(=O)[O-] ZINC000001865786 406678255 /nfs/dbraw/zinc/67/82/55/406678255.db2.gz ZHMSCNOLSRNRDR-SSDOTTSWSA-N -2 1 320.326 1.704 50 0 DDAAML C[C@@H](Oc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1)C(=O)[O-] ZINC000001865786 406678263 /nfs/dbraw/zinc/67/82/63/406678263.db2.gz ZHMSCNOLSRNRDR-SSDOTTSWSA-N -2 1 320.326 1.704 50 0 DDAAML O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)c[nH]1 ZINC000058245826 184094473 /nfs/dbraw/zinc/09/44/73/184094473.db2.gz NQFBEMOFORHQMZ-UHFFFAOYSA-N -3 1 310.287 1.212 50 0 DDAAML O=C1[N-]C(=O)/C(=C\c2cc(Cl)c([O-])c(Br)c2)N1 ZINC000000565617 406655228 /nfs/dbraw/zinc/65/52/28/406655228.db2.gz MLPCTRDKTGOBML-XVNBXDOJSA-N -2 1 317.526 1.988 50 0 DDAAML O=C([O-])[C@@H](Sc1nc2[nH]cnc2c(=O)[n-]1)c1ccccc1 ZINC000033324844 406960508 /nfs/dbraw/zinc/96/05/08/406960508.db2.gz ATSRCWNWYPNJJH-VIFPVBQESA-N -2 1 302.315 1.564 50 0 DDAAML COc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)cn1 ZINC000044867439 407029780 /nfs/dbraw/zinc/02/97/80/407029780.db2.gz YPKROCOFTXOVMX-UHFFFAOYSA-N -2 1 322.342 1.898 50 0 DDAAML CCC[C@@H](NC(=O)Cc1cc(=O)oc2cc([O-])ccc12)C(=O)[O-] ZINC000004061941 181067942 /nfs/dbraw/zinc/06/79/42/181067942.db2.gz NYRZXCKYQUEKOL-GFCCVEGCSA-N -2 1 319.313 1.411 50 0 biogenic DDAAML O=C([O-])C[C@H]1COCCN1C(=O)c1cc2ccccc2cc1[O-] ZINC000220398990 304085090 /nfs/dbraw/zinc/08/50/90/304085090.db2.gz OMLPHSLPFBVQNN-ZDUSSCGKSA-N -2 1 315.325 1.861 50 0 DDAAML CC(C)(C)[C@H](NC(=O)c1n[n-]c2ccccc2c1=O)C(=O)[O-] ZINC000095970083 407218606 /nfs/dbraw/zinc/21/86/06/407218606.db2.gz OMXODDOGBYQTFL-GFCCVEGCSA-N -2 1 303.318 1.152 50 0 DDAAML O=C([O-])c1ccc(F)c([N-]S(=O)(=O)C[C@H]2CCCCO2)c1 ZINC000265867413 407489967 /nfs/dbraw/zinc/48/99/67/407489967.db2.gz ITYXHEDJOMHNFZ-SNVBAGLBSA-N -2 1 317.338 1.835 50 0 DDAAML C[Si](CC[PH](=O)[O-])(CC[P@H](=O)[O-])c1ccccc1 ZINC000195818225 747683832 /nfs/dbraw/zinc/68/38/32/747683832.db2.gz LSKKYIPODYWKHL-UHFFFAOYSA-N -2 1 306.311 1.906 50 0 DDAAML CCC[C@H](NC(=O)Cc1cc(=O)oc2cc([O-])ccc12)C(=O)[O-] ZINC000004061940 181068040 /nfs/dbraw/zinc/06/80/40/181068040.db2.gz NYRZXCKYQUEKOL-LBPRGKRZSA-N -2 1 319.313 1.411 50 0 biogenic DDAAML CO[C@H](C)CS(=O)(=O)[N-]c1cc(C)c(F)c(C(=O)[O-])c1F ZINC000585086383 771934537 /nfs/dbraw/zinc/93/45/37/771934537.db2.gz PPDDGHFDIXSSMA-SSDOTTSWSA-N -2 1 323.317 1.748 50 0 DDAAML Cc1cc(C(=O)[N-]n2c(=O)c3ccccc3[n-]c2=S)nn1C ZINC000002791961 406701743 /nfs/dbraw/zinc/70/17/43/406701743.db2.gz ITDDKUUJXGKKSV-UHFFFAOYSA-N -2 1 315.358 1.111 50 0 DDAAML O=C([O-])c1ccc2c(c1)C(=O)N(c1nc(-c3ccco3)n[n-]1)C2=O ZINC000004739683 406726504 /nfs/dbraw/zinc/72/65/04/406726504.db2.gz ILVLTOZUNXBJDT-UHFFFAOYSA-N -2 1 324.252 1.564 50 0 DDAAML O=C([O-])c1ccc2c(c1)C(=O)N(c1n[n-]c(-c3ccco3)n1)C2=O ZINC000004739683 406726511 /nfs/dbraw/zinc/72/65/11/406726511.db2.gz ILVLTOZUNXBJDT-UHFFFAOYSA-N -2 1 324.252 1.564 50 0 DDAAML Cc1c2ccc([O-])cc2oc(=O)c1CCC(=O)NCCC(=O)[O-] ZINC000002103417 406681363 /nfs/dbraw/zinc/68/13/63/406681363.db2.gz LKSLCKHDOPWGLL-UHFFFAOYSA-N -2 1 319.313 1.331 50 0 biogenic DDAAML O=C([O-])c1cccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)c1 ZINC000000317635 406639123 /nfs/dbraw/zinc/63/91/23/406639123.db2.gz CPBIBBQSGVWFAU-UHFFFAOYSA-N -3 1 321.310 1.884 50 0 DDAAML O=C([O-])c1ccc(-c2ccc(C=C3NC(=S)[N-]C3=O)o2)cc1 ZINC000000245955 406634910 /nfs/dbraw/zinc/63/49/10/406634910.db2.gz VSEUBSIOCPHOEN-YRNVUSSQSA-N -2 1 314.322 1.990 50 0 DDAAML Cc1c2ccc([O-])cc2oc(=O)c1CCC(=O)N(C)CC(=O)[O-] ZINC000003863607 181050251 /nfs/dbraw/zinc/05/02/51/181050251.db2.gz VFQUBTHNAUFREA-UHFFFAOYSA-N -2 1 319.313 1.283 50 0 biogenic DDAAML COc1ccc([N-]S(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)cn1 ZINC000006623298 181362144 /nfs/dbraw/zinc/36/21/44/181362144.db2.gz KABTUNXJBUJMSS-UHFFFAOYSA-N -2 1 324.314 1.295 50 0 DDAAML O=C([O-])c1ccc(CSc2nc3[nH]cnc3c(=O)[n-]2)cc1 ZINC000021807819 182291926 /nfs/dbraw/zinc/29/19/26/182291926.db2.gz DVFPRXBFLPUVGG-UHFFFAOYSA-N -2 1 302.315 1.637 50 0 DDAAML O=C([O-])c1cc(Nc2nc3c(c(=O)[n-]2)CCCC3)ccc1O ZINC000073647922 191336061 /nfs/dbraw/zinc/33/60/61/191336061.db2.gz WEEVUQWAYDQSOK-UHFFFAOYSA-N -2 1 301.302 1.796 50 0 DDAAML Cc1cc(=O)[n-]c(NN=Cc2ccccc2OCC(=O)[O-])n1 ZINC000254698608 407466109 /nfs/dbraw/zinc/46/61/09/407466109.db2.gz PYCAYBBLXJEQFR-UHFFFAOYSA-N -2 1 302.290 1.400 50 0 DDAAML CC[C@H](NC(=O)Cc1c(C)c2ccc([O-])cc2oc1=O)C(=O)[O-] ZINC000004063129 181068738 /nfs/dbraw/zinc/06/87/38/181068738.db2.gz FPHRLNBKMDDMRT-LBPRGKRZSA-N -2 1 319.313 1.329 50 0 biogenic DDAAML Cc1cc([O-])c2c(C)c(CC(=O)NCCC(=O)[O-])c(=O)oc2c1 ZINC000020610292 182238358 /nfs/dbraw/zinc/23/83/58/182238358.db2.gz NDNOYMXWOUXPFR-UHFFFAOYSA-N -2 1 319.313 1.249 50 0 DDAAML O=C([O-])c1cccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])c1 ZINC000000189722 406628763 /nfs/dbraw/zinc/62/87/63/406628763.db2.gz HTKMBGILVAXNDQ-UHFFFAOYSA-N -3 1 321.310 1.884 50 0 DDAAML O=C([O-])c1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1 ZINC000000341276 406643137 /nfs/dbraw/zinc/64/31/37/406643137.db2.gz SJRGFPVOHIVCBF-UHFFFAOYSA-N -3 1 321.310 1.884 50 0 DDAAML O=C([O-])CCCNC(=O)Cc1cc(=O)oc2cc([O-])ccc12 ZINC000002127954 406681307 /nfs/dbraw/zinc/68/13/07/406681307.db2.gz CDSJWJFVBNSPEQ-UHFFFAOYSA-N -2 1 305.286 1.022 50 0 biogenic DDAAML Cc1cc(=O)[n-]c(-n2cc(C(=O)c3cc(F)ccc3[O-])cn2)n1 ZINC000015980601 182028067 /nfs/dbraw/zinc/02/80/67/182028067.db2.gz YROSRLSNXGNUCQ-UHFFFAOYSA-N -2 1 314.276 1.340 50 0 DDAAML O=C([O-])c1ccc([N-]S(=O)(=O)C[C@H]2CCCCO2)c(F)c1 ZINC000267270927 407813521 /nfs/dbraw/zinc/81/35/21/407813521.db2.gz SDTLVCIJYNUOLQ-SNVBAGLBSA-N -2 1 317.338 1.835 50 0 DDAAML COc1cc2[n-]c([O-])c(C(=O)NC(C)C)c(=O)c2cc1OC ZINC000008994886 406800073 /nfs/dbraw/zinc/80/00/73/406800073.db2.gz OIELNZAWGPHMFX-UHFFFAOYSA-N -2 1 306.318 1.389 50 0 DDAAML CSCC[C@H](NC(=O)Cc1ccc([O-])c(Cl)c1)C(=O)[O-] ZINC000426423122 419467240 /nfs/dbraw/zinc/46/72/40/419467240.db2.gz UOJCZSQGNONUDS-JTQLQIEISA-N -2 1 317.794 1.911 50 0 DDAAML COc1cccc(C=C2SC(=O)[N-]C2=O)c1O[C@@H](C)C(=O)[O-] ZINC000004743034 181146150 /nfs/dbraw/zinc/14/61/50/181146150.db2.gz LYYBMSNYYPCRJF-FSEMZKDTSA-N -2 1 323.326 1.871 50 0 DDAAML O=C([O-])[C@H](Sc1nc2[nH]cnc2c(=O)[n-]1)c1ccccc1 ZINC000033324845 406960494 /nfs/dbraw/zinc/96/04/94/406960494.db2.gz ATSRCWNWYPNJJH-SECBINFHSA-N -2 1 302.315 1.564 50 0 DDAAML CO[C@@H](C)CS(=O)(=O)[N-]c1cc(C)c(F)c(C(=O)[O-])c1F ZINC000585086384 771934339 /nfs/dbraw/zinc/93/43/39/771934339.db2.gz PPDDGHFDIXSSMA-ZETCQYMHSA-N -2 1 323.317 1.748 50 0 DDAAML COc1ccc(C(=O)CSc2nc([O-])cc(=O)[n-]2)cc1OC ZINC000018082439 182092593 /nfs/dbraw/zinc/09/25/93/182092593.db2.gz MMUFBGWFADSCJL-UHFFFAOYSA-N -2 1 322.342 1.468 50 0 DDAAML O=C([O-])c1cccnc1SCC(=O)[N-]C(=O)c1ccccc1 ZINC000000138061 406623832 /nfs/dbraw/zinc/62/38/32/406623832.db2.gz ARYUECVUHHQTQJ-UHFFFAOYSA-N -2 1 316.338 1.829 50 0 DDAAML O=C([O-])CN(C(=O)C(=O)c1ccccc1)c1ncccc1[O-] ZINC000601014390 358382854 /nfs/dbraw/zinc/38/28/54/358382854.db2.gz HXVHSOGNDOANQH-UHFFFAOYSA-N -2 1 300.270 1.088 50 0 DDAAML O=C([O-])c1ccccc1-c1ccc(C=C2NC(=S)[N-]C2=O)o1 ZINC000000136562 406623589 /nfs/dbraw/zinc/62/35/89/406623589.db2.gz XJKQNHGIXHLJEG-YRNVUSSQSA-N -2 1 314.322 1.990 50 0 DDAAML O=C([O-])CNC(=O)c1ccccc1NC(=O)c1ccccc1[O-] ZINC000059590295 407224639 /nfs/dbraw/zinc/22/46/39/407224639.db2.gz IZCZSCAZHVTSAD-UHFFFAOYSA-N -2 1 314.297 1.459 50 0 DDAAML COc1c(C=C2SC(=O)[N-]C2=O)cccc1O[C@H](C)C(=O)[O-] ZINC000005060158 181198641 /nfs/dbraw/zinc/19/86/41/181198641.db2.gz ZPSQDRVCTBUSIQ-VSUWBIFXSA-N -2 1 323.326 1.871 50 0 DDAAML CCOC(=O)[C@@]([O-])(c1ccc(CCC(=O)[O-])o1)C(F)(F)F ZINC000034133947 696127638 /nfs/dbraw/zinc/12/76/38/696127638.db2.gz XWUJGIGFFHKIBW-NSHDSACASA-N -2 1 310.224 1.610 50 0 DDAAML COc1cc2[n-]c([O-])c(C(=O)NCC(C)C)c(=O)c2cc1OC ZINC000008969239 406800574 /nfs/dbraw/zinc/80/05/74/406800574.db2.gz RFYGNDVQIGPQQV-UHFFFAOYSA-N -2 1 320.345 1.637 50 0 DDAAML COc1ccc(C(=O)[O-])c([N-]S(=O)(=O)C[C@H](C)OC)c1 ZINC000282165194 409003253 /nfs/dbraw/zinc/00/32/53/409003253.db2.gz HFJXDPZAIIJNGU-QMMMGPOBSA-N -2 1 303.336 1.170 50 0 DDAAML COc1ccccc1[N-]S(=O)(=O)c1ccc(N)c(C(=O)[O-])c1 ZINC000003239680 406714395 /nfs/dbraw/zinc/71/43/95/406714395.db2.gz YPLBETLVRBXNEI-UHFFFAOYSA-N -2 1 322.342 1.776 50 0 DDAAML CCOC(=O)[C@]([O-])(c1ccc(CCC(=O)[O-])o1)C(F)(F)F ZINC000034133949 696127405 /nfs/dbraw/zinc/12/74/05/696127405.db2.gz XWUJGIGFFHKIBW-LLVKDONJSA-N -2 1 310.224 1.610 50 0 DDAAML Cc1nnc(-c2cc(N3C[C@@H](C(=O)[O-])CC3=O)ccc2[O-])o1 ZINC000065386010 184333438 /nfs/dbraw/zinc/33/34/38/184333438.db2.gz XZUOKZNOLBJCTP-QMMMGPOBSA-N -2 1 303.274 1.188 50 0 DDAAML O=C([O-])c1cccc([N-]S(=O)(=O)c2ccc3n[nH]nc3c2)c1 ZINC000006093478 181312057 /nfs/dbraw/zinc/31/20/57/181312057.db2.gz JZHLQYJYUFAUKG-UHFFFAOYSA-N -2 1 318.314 1.457 50 0 DDAAML Cc1cc(=O)[n-]c(SCC(=O)Nc2ccc(C(=O)[O-])cc2)n1 ZINC000008670490 181571776 /nfs/dbraw/zinc/57/17/76/181571776.db2.gz DSKWGTOUGSOCFI-UHFFFAOYSA-N -2 1 319.342 1.920 50 0 DDAAML CC(C)[C@@H]([N-]S(=O)(=O)c1c(F)cccc1Cl)C(=O)[O-] ZINC000262455941 407840185 /nfs/dbraw/zinc/84/01/85/407840185.db2.gz RNAOHPIUXRUQEF-SECBINFHSA-N -2 1 309.746 1.867 50 0 DDAAML COC(=O)C[C@H](c1c(C)[n-][nH]c1=O)c1ccc(C(=O)[O-])cc1 ZINC000095474069 185372888 /nfs/dbraw/zinc/37/28/88/185372888.db2.gz ODVXWZFRGZIBIO-NSHDSACASA-N -2 1 304.302 1.817 50 0 DDAAML COc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)cn1 ZINC000016130684 182035426 /nfs/dbraw/zinc/03/54/26/182035426.db2.gz FMDPBPJEIXNRFC-UHFFFAOYSA-N -2 1 308.315 1.589 50 0 DDAAML COC(=O)C[C@@H](c1c(C)[n-][nH]c1=O)c1ccc(C(=O)[O-])cc1 ZINC000095474070 185372997 /nfs/dbraw/zinc/37/29/97/185372997.db2.gz ODVXWZFRGZIBIO-LLVKDONJSA-N -2 1 304.302 1.817 50 0 DDAAML Cc1ccc([N-]S(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)c(O)c1 ZINC000006623370 181362199 /nfs/dbraw/zinc/36/21/99/181362199.db2.gz RMWIRODICYXOFN-UHFFFAOYSA-N -2 1 323.326 1.905 50 0 DDAAML C[C@H](Oc1ccc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc1)C(=O)[O-] ZINC000001256403 406664415 /nfs/dbraw/zinc/66/44/15/406664415.db2.gz ZHMSCNOLSRNRDR-ZETCQYMHSA-N -2 1 320.326 1.704 50 0 DDAAML C[C@H](Oc1ccc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc1)C(=O)[O-] ZINC000001256403 406664421 /nfs/dbraw/zinc/66/44/21/406664421.db2.gz ZHMSCNOLSRNRDR-ZETCQYMHSA-N -2 1 320.326 1.704 50 0 DDAAML C[C@H](Oc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1)C(=O)[O-] ZINC000001256403 406664427 /nfs/dbraw/zinc/66/44/27/406664427.db2.gz ZHMSCNOLSRNRDR-ZETCQYMHSA-N -2 1 320.326 1.704 50 0 DDAAML CSCC[C@@H](NC(=O)Cc1ccc([O-])c(Cl)c1)C(=O)[O-] ZINC000426423123 419468583 /nfs/dbraw/zinc/46/85/83/419468583.db2.gz UOJCZSQGNONUDS-SNVBAGLBSA-N -2 1 317.794 1.911 50 0 DDAAML Cc1c2ccc([O-])cc2oc(=O)c1CCC(=O)N[C@H](C)C(=O)[O-] ZINC000011865408 406832690 /nfs/dbraw/zinc/83/26/90/406832690.db2.gz SQMWWMUHXZKECN-SECBINFHSA-N -2 1 319.313 1.329 50 0 DDAAML O=C([O-])c1coc(CN2C[C@@H](C(=O)[O-])[C@H](c3ccccn3)C2)n1 ZINC000091655898 193085667 /nfs/dbraw/zinc/08/56/67/193085667.db2.gz LNFYARBNQPWKSR-NXEZZACHSA-N -2 1 317.301 1.068 50 0 DDAAML Cc1cc([O-])c2c(C)c(CC(=O)N[C@H](C)C(=O)[O-])c(=O)oc2c1 ZINC000011865393 406831558 /nfs/dbraw/zinc/83/15/58/406831558.db2.gz UVROLOKXJYRRMD-SECBINFHSA-N -2 1 319.313 1.247 50 0 DDAAML COc1cccc(C=C2SC(=O)[N-]C2=O)c1OCC(=O)[O-] ZINC000098063823 407305145 /nfs/dbraw/zinc/30/51/45/407305145.db2.gz DUOBPJLBIJVAJP-WEVVVXLNSA-N -2 1 309.299 1.483 50 0 DDAAML CCCCn1c2ccccc2c([O-])c(C(=O)c2nn[n-]n2)c1=O ZINC000004114601 181075480 /nfs/dbraw/zinc/07/54/80/181075480.db2.gz DCTSKGBZBHKRJP-UHFFFAOYSA-N -2 1 313.317 1.251 50 0 DDAAML O=C([O-])c1ccc2c(=O)n(CCc3cnc[nH]3)c(=S)[n-]c2c1 ZINC000019874716 182159223 /nfs/dbraw/zinc/15/92/23/182159223.db2.gz PCGDXXUQUGOKAT-UHFFFAOYSA-N -2 1 316.342 1.723 50 0 DDAAML O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1 ZINC000000238298 406634289 /nfs/dbraw/zinc/63/42/89/406634289.db2.gz GQROLTMRNWCZJF-UHFFFAOYSA-N -3 1 321.310 1.884 50 0 DDAAML COc1cc(C=C2SC(=O)[N-]C2=O)ccc1OCC(=O)[O-] ZINC000004966416 181180493 /nfs/dbraw/zinc/18/04/93/181180493.db2.gz IPFVZGXFAOTXQF-YHYXMXQVSA-N -2 1 309.299 1.483 50 0 DDAAML O=C([O-])COc1ccc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc1 ZINC000001853222 406679251 /nfs/dbraw/zinc/67/92/51/406679251.db2.gz OVTYPCLFBHDZDB-UHFFFAOYSA-N -2 1 306.299 1.316 50 0 DDAAML O=C([O-])COc1ccc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc1 ZINC000001853222 406679256 /nfs/dbraw/zinc/67/92/56/406679256.db2.gz OVTYPCLFBHDZDB-UHFFFAOYSA-N -2 1 306.299 1.316 50 0 DDAAML O=C([O-])COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000001853222 406679262 /nfs/dbraw/zinc/67/92/62/406679262.db2.gz OVTYPCLFBHDZDB-UHFFFAOYSA-N -2 1 306.299 1.316 50 0 DDAAML Cc1cc([O-])c2c(C)c(CC(=O)N[C@@H](C)C(=O)[O-])c(=O)oc2c1 ZINC000002118173 406680094 /nfs/dbraw/zinc/68/00/94/406680094.db2.gz UVROLOKXJYRRMD-VIFPVBQESA-N -2 1 319.313 1.247 50 0 biogenic DDAAML O=C([O-])c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1 ZINC000002726541 406697107 /nfs/dbraw/zinc/69/71/07/406697107.db2.gz MZAMQYQULKHFKP-UHFFFAOYSA-N -2 1 321.310 1.914 50 0 DDAAML CO[C@@H](C)CS(=O)(=O)[N-]c1cc(C)cc(F)c1C(=O)[O-] ZINC000663266886 484774135 /nfs/dbraw/zinc/77/41/35/484774135.db2.gz OIQAMSLKLFCUDI-QMMMGPOBSA-N -2 1 305.327 1.609 50 0 DDAAML O=C([O-])COc1ccc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1Cl ZINC000009014315 406800180 /nfs/dbraw/zinc/80/01/80/406800180.db2.gz VAGJVAMGYHYAPQ-UHFFFAOYSA-N -2 1 324.676 1.598 50 0 DDAAML O=C([O-])COc1ccc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1Cl ZINC000009014315 406800183 /nfs/dbraw/zinc/80/01/83/406800183.db2.gz VAGJVAMGYHYAPQ-UHFFFAOYSA-N -2 1 324.676 1.598 50 0 DDAAML CCn1ccc(C(=O)[N-]n2c(=O)c3ccccc3[n-]c2=S)n1 ZINC000002793135 406701125 /nfs/dbraw/zinc/70/11/25/406701125.db2.gz IDECRQSSSNPDEH-UHFFFAOYSA-N -2 1 315.358 1.286 50 0 DDAAML COc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2C)cn1 ZINC000012631468 406849623 /nfs/dbraw/zinc/84/96/23/406849623.db2.gz DVLMREKGDXSTCG-UHFFFAOYSA-N -2 1 322.342 1.898 50 0 DDAAML COc1cc(C=C2SC(=O)[N-]C2=O)ccc1OCC(=O)[O-] ZINC000019619954 257213363 /nfs/dbraw/zinc/21/33/63/257213363.db2.gz IPFVZGXFAOTXQF-BJMVGYQFSA-N -2 1 309.299 1.483 50 0 DDAAML COc1c(C=C2SC(=O)[N-]C2=O)cccc1O[C@@H](C)C(=O)[O-] ZINC000005060156 181198575 /nfs/dbraw/zinc/19/85/75/181198575.db2.gz ZPSQDRVCTBUSIQ-FSEMZKDTSA-N -2 1 323.326 1.871 50 0 DDAAML Cc1cccc(C(=O)[O-])c1[N-]S(=O)(=O)c1c[nH]c(C(=O)[O-])c1 ZINC000069769739 406769293 /nfs/dbraw/zinc/76/92/93/406769293.db2.gz WQKNLOWISYPLTJ-UHFFFAOYSA-N -3 1 324.314 1.520 50 0 DDAAML O=C([O-])c1ccc(F)c([N-]S(=O)(=O)C[C@@H]2CCCCO2)c1 ZINC000265867411 407489908 /nfs/dbraw/zinc/48/99/08/407489908.db2.gz ITYXHEDJOMHNFZ-JTQLQIEISA-N -2 1 317.338 1.835 50 0 DDAAML COc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1C(=O)[O-] ZINC000000102941 406619692 /nfs/dbraw/zinc/61/96/92/406619692.db2.gz OFHMRNVYYHVUGL-UHFFFAOYSA-N -2 1 308.315 1.589 50 0 DDAAML Cc1ccc([N-]S(=O)(=O)c2c[nH]c(C(=O)[O-])c2)c(C(=O)[O-])c1 ZINC000058340950 407219881 /nfs/dbraw/zinc/21/98/81/407219881.db2.gz QBJQFTOTEPYYIR-UHFFFAOYSA-N -3 1 324.314 1.520 50 0 DDAAML Cc1c2ccc([O-])cc2oc(=O)c1CCC(=O)N[C@@H](C)C(=O)[O-] ZINC000004062026 181067810 /nfs/dbraw/zinc/06/78/10/181067810.db2.gz SQMWWMUHXZKECN-VIFPVBQESA-N -2 1 319.313 1.329 50 0 biogenic DDAAML O=c1[n-][nH]c(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c12 ZINC000001077315 696005491 /nfs/dbraw/zinc/00/54/91/696005491.db2.gz RGFZMJMCTDBGBG-UHFFFAOYSA-N -2 1 317.326 1.430 50 0 DDAAML O=C([O-])c1cc([N-]S(=O)(=O)c2ccccc2)cc(C(=O)[O-])c1 ZINC000002933689 406706868 /nfs/dbraw/zinc/70/68/68/406706868.db2.gz BSXXKIYHTRTHOW-UHFFFAOYSA-N -3 1 321.310 1.884 50 0 DDAAML CC(C)(C)[C@@H](NC(=O)c1n[n-]c2ccccc2c1=O)C(=O)[O-] ZINC000095970084 407218532 /nfs/dbraw/zinc/21/85/32/407218532.db2.gz OMXODDOGBYQTFL-LBPRGKRZSA-N -2 1 303.318 1.152 50 0 DDAAML Cc1nnc(-c2cc(N3C[C@H](C(=O)[O-])CC3=O)ccc2[O-])o1 ZINC000065386009 184333434 /nfs/dbraw/zinc/33/34/34/184333434.db2.gz XZUOKZNOLBJCTP-MRVPVSSYSA-N -2 1 303.274 1.188 50 0 DDAAML Cc1c(C=C2NC(=S)[N-]C2=O)[n-]n(-c2ccccc2)c1=O ZINC000002771393 406698870 /nfs/dbraw/zinc/69/88/70/406698870.db2.gz UKBROXYPWLIBNV-YRNVUSSQSA-N -2 1 300.343 1.232 50 0 DDAAML Cc1c(C=C2NC(=S)[N-]C2=O)[n-]n(-c2ccccc2)c1=O ZINC000101538542 418494275 /nfs/dbraw/zinc/49/42/75/418494275.db2.gz UKBROXYPWLIBNV-XFFZJAGNSA-N -2 1 300.343 1.232 50 0 DDAAML CCOc1cc(C=C2NC(=S)[N-]C2=O)ccc1OCC(=O)[O-] ZINC000016688974 182057620 /nfs/dbraw/zinc/05/76/20/182057620.db2.gz CQVNHYFBHRJLDD-UITAMQMPSA-N -2 1 322.342 1.305 50 0 DDAAML O=C(Nc1ncccc1O)c1c([O-])n2c3c(cccc3c1=O)CC2 ZINC000001245737 406666958 /nfs/dbraw/zinc/66/69/58/406666958.db2.gz VVLRBYHBQDFTNW-UHFFFAOYSA-N -2 1 323.308 1.616 50 0 DDAAML Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)NCCCC(=O)[O-] ZINC000002098214 406680784 /nfs/dbraw/zinc/68/07/84/406680784.db2.gz VCBCBKLSZXVRIX-UHFFFAOYSA-N -2 1 319.313 1.331 50 0 biogenic DDAAML COc1cc(C=C2SC(=O)[N-]C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000013881572 406868349 /nfs/dbraw/zinc/86/83/49/406868349.db2.gz MCFXTTYFLPQGOE-KLDHPSGWSA-N -2 1 323.326 1.871 50 0 DDAAML COc1ccc(C(=O)[O-])c([N-]S(=O)(=O)C[C@@H](C)OC)c1 ZINC000282165191 409003029 /nfs/dbraw/zinc/00/30/29/409003029.db2.gz HFJXDPZAIIJNGU-MRVPVSSYSA-N -2 1 303.336 1.170 50 0 DDAAML Cc1ccc(S(=O)([O-])=NC(=O)NCCCC(=O)[O-])cc1 ZINC000075285915 353357931 /nfs/dbraw/zinc/35/79/31/353357931.db2.gz HVXSIOSFCCNAMR-UHFFFAOYSA-N -2 1 300.336 1.052 50 0 DDAAML Cc1ccc(S(=O)(=O)N=C([O-])NCCCC(=O)[O-])cc1 ZINC000075285915 353357934 /nfs/dbraw/zinc/35/79/34/353357934.db2.gz HVXSIOSFCCNAMR-UHFFFAOYSA-N -2 1 300.336 1.052 50 0 DDAAML COc1cccc(C=C2SC(=O)[N-]C2=O)c1O[C@H](C)C(=O)[O-] ZINC000004743037 181146272 /nfs/dbraw/zinc/14/62/72/181146272.db2.gz LYYBMSNYYPCRJF-VSUWBIFXSA-N -2 1 323.326 1.871 50 0 DDAAML O=C([O-])[C@H]1C[C@@H](O)CCN1C(=O)Cc1ccc([O-])c(Cl)c1 ZINC000065454780 184347194 /nfs/dbraw/zinc/34/71/94/184347194.db2.gz IEBNXONQAUYUQZ-GXSJLCMTSA-N -2 1 313.737 1.025 50 0 DDAAML Cc1cc(=O)[n-]c(SCC(=O)Nc2cccc(C(=O)[O-])c2)n1 ZINC000005800426 181285342 /nfs/dbraw/zinc/28/53/42/181285342.db2.gz JXSPITCHLWFQNQ-UHFFFAOYSA-N -2 1 319.342 1.507 50 0 DDAAML COc1ccc(S(=O)(=O)[N-]c2cncc(C(=O)[O-])c2)cc1 ZINC000002458691 180924764 /nfs/dbraw/zinc/92/47/64/180924764.db2.gz ITGKPVKDZDBMKD-UHFFFAOYSA-N -2 1 308.315 1.589 50 0 DDAAML O=C([O-])c1ccc([N-]S(=O)(=O)C[C@@H]2CCCCO2)c(F)c1 ZINC000267270068 407811915 /nfs/dbraw/zinc/81/19/15/407811915.db2.gz SDTLVCIJYNUOLQ-JTQLQIEISA-N -2 1 317.338 1.835 50 0 DDAAML