smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(NC(=O)Cc2c(C)c3c([O-])cc([O-])cc3oc2=O)c1 ZINC000013691139 453482305 /nfs/dbraw/zinc/48/23/05/453482305.db2.gz RAJWWJGWEQMMOE-UHFFFAOYSA-N -2 3 339.347 3.002 50 0 EGAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4cc(C)cc(C)c4)c(=O)c2=3)cc1 ZINC000101260790 204003199 /nfs/dbraw/zinc/00/31/99/204003199.db2.gz XEJIEUJYFDJMAJ-IRXDYDNUSA-N -2 3 334.379 3.110 50 0 EGAAHL O=C1[N-]C(=O)C(=Cc2cc(Cl)cc(Br)c2[O-])S1 ZINC000001231170 280278281 /nfs/dbraw/zinc/27/82/81/280278281.db2.gz MQHNNWACZDZXIP-FARCUNLSSA-N -2 3 334.578 3.132 50 0 EGAAHL C[C@@H](Sc1nnc(-c2ccccc2[O-])n1-c1ccccc1)C(=O)[O-] ZINC000006670360 452967959 /nfs/dbraw/zinc/96/79/59/452967959.db2.gz YYNPQUDMCKOEFV-LLVKDONJSA-N -2 3 341.392 3.205 50 0 EGAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4cccc(Cl)c4)c(=O)c2=3)cc1 ZINC000023125732 202099187 /nfs/dbraw/zinc/09/91/87/202099187.db2.gz KKINEKKVDWWZJJ-CABCVRRESA-N -2 3 340.770 3.146 50 0 EGAAHL O=C(N/C(=C/c1ccc(Cl)cc1)P(=O)([O-])[O-])c1ccccc1 ZINC000004071156 452791342 /nfs/dbraw/zinc/79/13/42/452791342.db2.gz ZKXYPSGTDLTRPW-UVTDQMKNSA-N -2 3 337.699 3.246 50 0 EGAAHL CCCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1C ZINC000032601587 202229129 /nfs/dbraw/zinc/22/91/29/202229129.db2.gz JWFUBDIZXCVVGJ-UHFFFAOYSA-N -2 3 349.408 3.283 50 0 EGAAHL Cn1c(-c2ccc(O)cc2[O-])cs/c1=N\c1ccc(C(=O)[O-])cc1 ZINC000101731585 204021816 /nfs/dbraw/zinc/02/18/16/204021816.db2.gz QOZAMXNWWSILBB-ZCXUNETKSA-N -2 3 342.376 3.095 50 0 EGAAHL Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)c(C)cc1Cl ZINC000011613975 453327456 /nfs/dbraw/zinc/32/74/56/453327456.db2.gz FTRUHPWVNIQIJZ-UHFFFAOYSA-N -2 3 339.800 3.456 50 0 EGAAHL COc1cc(Cl)ccc1NC(=O)c1c([O-])[n-]c2ccccc2c1=O ZINC000003876793 452786580 /nfs/dbraw/zinc/78/65/80/452786580.db2.gz GKYUHTLNRNRQLU-UHFFFAOYSA-N -2 3 344.754 3.148 50 0 EGAAHL CC[C@H](C)n1c([O-])c([C@@H]2OC(=O)c3ccccc32)c(=O)[n-]c1=S ZINC000008972256 453237262 /nfs/dbraw/zinc/23/72/62/453237262.db2.gz MVQJPLCDDBTBNU-QPUJVOFHSA-N -2 3 332.381 3.255 50 0 EGAAHL CC(C)n1[n-]c(=O)c2c1NC(=O)CS[C@@H]2c1ccc(C(=O)[O-])cc1 ZINC000079491371 454424034 /nfs/dbraw/zinc/42/40/34/454424034.db2.gz SDZMEDNYASNLEQ-CYBMUJFWSA-N -2 3 347.396 3.292 50 0 EGAAHL COc1ccc(-c2n[nH]cc2Oc2ccc(C(=O)[O-])cc2)c([O-])c1 ZINC000003892998 452789220 /nfs/dbraw/zinc/78/92/20/452789220.db2.gz GGYBKIBKGILMSS-UHFFFAOYSA-N -2 3 326.308 3.281 50 0 EGAAHL CCCn1c2ccccc2c([O-])c(C(=O)Nc2ccccc2[O-])c1=O ZINC000100463766 219099847 /nfs/dbraw/zinc/09/98/47/219099847.db2.gz WYNDCGGLRHHYJM-UHFFFAOYSA-N -2 3 338.363 3.075 50 0 EGAAHL O=C([O-])c1cc(Nc2nc(-c3ccc(O)cc3[O-])cs2)ccc1O ZINC000002814345 452728179 /nfs/dbraw/zinc/72/81/79/452728179.db2.gz MPAYVGVGFSEMRH-UHFFFAOYSA-N -2 3 344.348 3.369 50 0 EGAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4cc(C)cc(C)c4)c(=O)c2=3)cc1 ZINC000101260787 219119435 /nfs/dbraw/zinc/11/94/35/219119435.db2.gz XEJIEUJYFDJMAJ-DLBZAZTESA-N -2 3 334.379 3.110 50 0 EGAAHL Cc1oc2cc([O-])cc([O-])c2c(=O)c1-c1ccc2c(c1)OCCCO2 ZINC000004282336 452797100 /nfs/dbraw/zinc/79/71/00/452797100.db2.gz LVOYLLOLYGVLEE-UHFFFAOYSA-N -2 3 340.331 3.341 50 0 biogenic EGAAHL CC[C@@H](C)n1c([O-])c([C@@H]2OC(=O)c3ccccc32)c(=O)[n-]c1=S ZINC000018206279 453647873 /nfs/dbraw/zinc/64/78/73/453647873.db2.gz MVQJPLCDDBTBNU-PRHODGIISA-N -2 3 332.381 3.255 50 0 EGAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1C(=O)[O-] ZINC000000079167 452500485 /nfs/dbraw/zinc/50/04/85/452500485.db2.gz ZPYMHPJLWVFYFC-UHFFFAOYSA-N -2 3 325.773 3.147 50 0 EGAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(=O)[O-])c2)cc1 ZINC000037641987 213161686 /nfs/dbraw/zinc/16/16/86/213161686.db2.gz XCBNCLQVGDKNEQ-UHFFFAOYSA-N -2 3 325.773 3.147 50 0 EGAAHL COc1ccc(-c2c(C)oc3cc([O-])cc([O-])c3c2=O)cc1OC ZINC000005955706 452912693 /nfs/dbraw/zinc/91/26/93/452912693.db2.gz OKMZAQXBYWZWCL-UHFFFAOYSA-N -2 3 328.320 3.197 50 0 biogenic EGAAHL O=C([O-])c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000003855777 210079980 /nfs/dbraw/zinc/07/99/80/210079980.db2.gz XDUFELBTIZCYDJ-UHFFFAOYSA-N -2 3 346.191 3.492 50 0 EGAAHL Cc1cc(C(=O)N2CC[C@H](Cc3ccc(C(=O)[O-])cc3)C2)ccc1[O-] ZINC000072429552 216222676 /nfs/dbraw/zinc/22/26/76/216222676.db2.gz CXDCAZBFAHTKJS-OAHLLOKOSA-N -2 3 339.391 3.104 50 0 EGAAHL O=C(Nc1nc2ccccc2s1)c1c([O-])[n-]c2ccccc2c1=O ZINC000008974860 211024309 /nfs/dbraw/zinc/02/43/09/211024309.db2.gz KWPQVBAVEXAKIK-UHFFFAOYSA-N -2 3 337.360 3.096 50 0 EGAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])c(C)c1C ZINC000008715824 453226050 /nfs/dbraw/zinc/22/60/50/453226050.db2.gz PYUYEJJTRWPEAM-UHFFFAOYSA-N -2 3 349.408 3.201 50 0 EGAAHL CCCOc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1C ZINC000032601580 453878889 /nfs/dbraw/zinc/87/88/89/453878889.db2.gz ISHDJFPULOHTAQ-UHFFFAOYSA-N -2 3 349.408 3.283 50 0 EGAAHL O=c1[n-]c(-c2ccccc2[O-])nc2c1Cc1cc(Cl)ccc1O2 ZINC000008553563 285194175 /nfs/dbraw/zinc/19/41/75/285194175.db2.gz CKWQHHADVICQGK-UHFFFAOYSA-N -2 3 326.739 3.492 50 0 EGAAHL CC[C@H](C)c1c([O-])nc(SCC(=O)Nc2ccccc2C)[n-]c1=O ZINC000009348957 211072021 /nfs/dbraw/zinc/07/20/21/211072021.db2.gz BBKHYBKUUIMVBK-JTQLQIEISA-N -2 3 347.440 3.028 50 0 EGAAHL CCCCc1ccc([N-]S(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)cc1 ZINC000002685254 452714683 /nfs/dbraw/zinc/71/46/83/452714683.db2.gz AJISVEXLPBAKLT-UHFFFAOYSA-N -2 3 349.408 3.234 50 0 EGAAHL Cc1cc(C)cc(-n2c(=O)c3[n-][n-]n(-c4ccc(C)c(C)c4)c=3c2=O)c1 ZINC000101261276 219119504 /nfs/dbraw/zinc/11/95/04/219119504.db2.gz JXCOJGZDNDGPNS-MSOLQXFVSA-N -2 3 348.406 3.418 50 0 EGAAHL O=C1[N-]C(=O)C(=Cc2cc(Cl)cc(Br)c2[O-])S1 ZINC000033326262 280277830 /nfs/dbraw/zinc/27/78/30/280277830.db2.gz MQHNNWACZDZXIP-UQCOIBPSSA-N -2 3 334.578 3.132 50 0 EGAAHL O=C([O-])Cc1cc(Cl)c2oc(-c3ccccc3)c([O-])c(=O)c2c1 ZINC000005902195 452909098 /nfs/dbraw/zinc/90/90/98/452909098.db2.gz SEPPGMWKNCBTCP-UHFFFAOYSA-N -2 3 330.723 3.446 50 0 EGAAHL O=C([O-])c1cc(N2C(=S)N=NC2c2ccccc2[O-])ccc1Cl ZINC000006659250 452964688 /nfs/dbraw/zinc/96/46/88/452964688.db2.gz IRZPDYGEGYGNAE-UHFFFAOYSA-N -2 3 347.783 3.280 50 0 EGAAHL C[C@H](Sc1nnc(-c2ccccc2[O-])n1-c1ccccc1)C(=O)[O-] ZINC000006670352 452966396 /nfs/dbraw/zinc/96/63/96/452966396.db2.gz YYNPQUDMCKOEFV-NSHDSACASA-N -2 3 341.392 3.205 50 0 EGAAHL CCc1ccc(-n2c(=O)c3[n-][n-]n(-c4cc(C)cc(C)c4)c=3c2=O)cc1 ZINC000023125649 212350820 /nfs/dbraw/zinc/35/08/20/212350820.db2.gz XVSCYKPGYCYGES-ZWKOTPCHSA-N -2 3 348.406 3.364 50 0 EGAAHL O=C([O-])CSCc1nc(=O)c2c(-c3cccs3)csc2[n-]1 ZINC000003887675 210084562 /nfs/dbraw/zinc/08/45/62/210084562.db2.gz RYFWXBSJYRZDOB-UHFFFAOYSA-N -2 3 338.435 3.031 50 0 EGAAHL COc1cc(C=C2SC(=S)[N-]C2=O)cc(Br)c1[O-] ZINC000015011578 453550521 /nfs/dbraw/zinc/55/05/21/453550521.db2.gz SHLGFNMWSDCHHW-XBXARRHUSA-N -2 3 346.227 3.492 50 0 EGAAHL CC(C)n1[n-]c(=O)c2c1NC(=O)CS[C@H]2c1ccc(C(=O)[O-])cc1 ZINC000079491363 454423537 /nfs/dbraw/zinc/42/35/37/454423537.db2.gz SDZMEDNYASNLEQ-ZDUSSCGKSA-N -2 3 347.396 3.292 50 0 EGAAHL CCc1ccc(-n2c(=O)c3[n-][n-]n(-c4cc(C)cc(C)c4)c=3c2=O)cc1 ZINC000102807969 219232047 /nfs/dbraw/zinc/23/20/47/219232047.db2.gz XVSCYKPGYCYGES-QZTJIDSGSA-N -2 3 348.406 3.364 50 0 EGAAHL CCC(=O)[N-]C([N-]c1cccnc1Cl)(C(F)(F)F)C(F)(F)F ZINC000002270421 452693461 /nfs/dbraw/zinc/69/34/61/452693461.db2.gz HGYSARGQPGXZFR-UHFFFAOYSA-N -2 3 349.662 3.494 50 0 EGAAHL CCCc1c([O-])nc(Nc2nc(C)c3cc(C)c(C)cc3n2)[n-]c1=O ZINC000018059108 453642317 /nfs/dbraw/zinc/64/23/17/453642317.db2.gz SNMRFEBTBUWDMJ-UHFFFAOYSA-N -2 3 339.399 3.040 50 0 EGAAHL CCC[C@@H](C)[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1Cl ZINC000002655688 452711921 /nfs/dbraw/zinc/71/19/21/452711921.db2.gz SZYQKZSPWPXWMK-SSDOTTSWSA-N -2 3 340.228 3.159 50 0 EGAAHL O=C([O-])c1ccc2c3c1cccc3C(=O)N(c1ccccc1[O-])C2=O ZINC000004985206 452830412 /nfs/dbraw/zinc/83/04/12/452830412.db2.gz IUXQCIXYXJMMTK-UHFFFAOYSA-N -2 3 333.299 3.044 50 0 EGAAHL CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)c(C)c1C ZINC000032601624 453879413 /nfs/dbraw/zinc/87/94/13/453879413.db2.gz KVTCRFYBVDBEMW-UHFFFAOYSA-N -2 3 349.408 3.201 50 0 EGAAHL CCCOc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1C ZINC000032601679 453879431 /nfs/dbraw/zinc/87/94/31/453879431.db2.gz YLMWHQBIXICYRN-UHFFFAOYSA-N -2 3 349.408 3.283 50 0 EGAAHL O=C1[N-]C(=O)C(=Cc2cc(Br)cc(Cl)c2[O-])S1 ZINC000001515350 280278217 /nfs/dbraw/zinc/27/82/17/280278217.db2.gz UTXJEPZIHSPYKQ-FARCUNLSSA-N -2 3 334.578 3.132 50 0 EGAAHL Cc1cc(C)c(C)c(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(O)c2)c1C ZINC000002709626 452716731 /nfs/dbraw/zinc/71/67/31/452716731.db2.gz PSHPILRBLRCHCW-UHFFFAOYSA-N -2 3 349.408 3.125 50 0 EGAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2C)c(C)c1 ZINC000003248378 301200144 /nfs/dbraw/zinc/20/01/44/301200144.db2.gz LTUWGDCXUSDXKK-UHFFFAOYSA-N -2 3 333.409 3.419 50 0 EGAAHL CCc1ccc(-n2c(=O)c3[n-][n-]n(-c4cc(C)cc(C)c4)c=3c2=O)cc1 ZINC000102807968 219232073 /nfs/dbraw/zinc/23/20/73/219232073.db2.gz XVSCYKPGYCYGES-MSOLQXFVSA-N -2 3 348.406 3.364 50 0 EGAAHL COc1ccc(Cl)cc1NC(=O)c1c([O-])[n-]c2ccccc2c1=O ZINC000018323030 453650547 /nfs/dbraw/zinc/65/05/47/453650547.db2.gz ALRYCYROWLKCPT-UHFFFAOYSA-N -2 3 344.754 3.148 50 0 EGAAHL CCCCOc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1 ZINC000032601683 453879286 /nfs/dbraw/zinc/87/92/86/453879286.db2.gz NQYWFBSAPQKXHD-UHFFFAOYSA-N -2 3 349.408 3.365 50 0 EGAAHL O=P([O-])([O-])CCCCCCCCCCCCP(=O)([O-])[O-] ZINC000038594934 213215968 /nfs/dbraw/zinc/21/59/68/213215968.db2.gz BEPFDRNIALBIKQ-UHFFFAOYSA-N -4 3 330.298 3.243 50 0 EGAAHL Cc1cc(C)c(C)c(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)c1C ZINC000003295570 301180745 /nfs/dbraw/zinc/18/07/45/301180745.db2.gz GXRBZEBVKOIXDU-UHFFFAOYSA-N -2 3 333.409 3.419 50 0 EGAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1cccc2ccccc21 ZINC000004663911 452813464 /nfs/dbraw/zinc/81/34/64/452813464.db2.gz IHORFWLGKQNHRF-UHFFFAOYSA-N -2 3 334.379 3.494 50 0 EGAAHL CCOc1cc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1C ZINC000032601641 202228400 /nfs/dbraw/zinc/22/84/00/202228400.db2.gz MRUKXQSWOOPIIA-UHFFFAOYSA-N -2 3 349.408 3.201 50 0 EGAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4cccc(Cl)c4)c(=O)c2=3)cc1 ZINC000101260647 204004197 /nfs/dbraw/zinc/00/41/97/204004197.db2.gz KKINEKKVDWWZJJ-LSDHHAIUSA-N -2 3 340.770 3.146 50 0 EGAAHL Cc1cc(C)cc(-n2c(=O)c3[n-][n-]n(-c4ccc(C)c(C)c4)c=3c2=O)c1 ZINC000101261265 204003235 /nfs/dbraw/zinc/00/32/35/204003235.db2.gz JXCOJGZDNDGPNS-ZWKOTPCHSA-N -2 3 348.406 3.418 50 0 EGAAHL COc1ccc2oc(=O)c(-c3c([O-])[n-]c4ccccc4c3=O)cc2c1 ZINC000006493637 295280427 /nfs/dbraw/zinc/28/04/27/295280427.db2.gz GYDDFSXQMFTHNH-UHFFFAOYSA-N -2 3 335.315 3.016 50 0 EGAAHL O=C([O-])/C=C/c1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1 ZINC000003227315 452749836 /nfs/dbraw/zinc/74/98/36/452749836.db2.gz ILWWQTZKJOPNQC-JXMROGBWSA-N -2 3 337.784 3.239 50 0 EGAAHL O=C([O-])COc1ccc(-c2n[nH]cc2Oc2ccccc2)c([O-])c1 ZINC000005819251 452903158 /nfs/dbraw/zinc/90/31/58/452903158.db2.gz LRRAGYAQNDCAIR-UHFFFAOYSA-N -2 3 326.308 3.038 50 0 EGAAHL CCCCOc1ccc(C(C)=O)cc1Cc1c([O-])[nH]c(=S)[n-]c1=O ZINC000013154728 453448525 /nfs/dbraw/zinc/44/85/25/453448525.db2.gz NOMOQAFYWXAJHH-UHFFFAOYSA-N -2 3 348.424 3.149 50 0 EGAAHL CCC[C@H](C)[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1Cl ZINC000002655689 201539295 /nfs/dbraw/zinc/53/92/95/201539295.db2.gz SZYQKZSPWPXWMK-ZETCQYMHSA-N -2 3 340.228 3.159 50 0 EGAAHL C[C@H](SCc1nc(=O)c2c(-c3ccccc3)csc2[n-]1)C(=O)[O-] ZINC000003888398 452788189 /nfs/dbraw/zinc/78/81/89/452788189.db2.gz BOSLYFPDZHNTDX-VIFPVBQESA-N -2 3 346.433 3.358 50 0 EGAAHL COc1cc(C(C)=O)cc(-c2cc(C(C)=O)cc(OC)c2[O-])c1[O-] ZINC000029331406 202185887 /nfs/dbraw/zinc/18/58/87/202185887.db2.gz HLNDPICGHQGWSU-UHFFFAOYSA-N -2 3 330.336 3.187 50 0 in-vitro EGAAHL O=C([O-])c1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Cl)cc1 ZINC000020265321 212114434 /nfs/dbraw/zinc/11/44/34/212114434.db2.gz GRQSYNDBXRCRKH-UHFFFAOYSA-N -2 3 346.191 3.492 50 0 EGAAHL COc1cccc2cc(-c3nc4cc(C(=O)[O-])ccc4[n-]3)c(=O)oc21 ZINC000004370952 210182542 /nfs/dbraw/zinc/18/25/42/210182542.db2.gz DKHPSUSCUGLZGL-UHFFFAOYSA-N -2 3 336.303 3.043 50 0 EGAAHL CCc1ccc(-n2c(=O)c3[n-][n-]n(-c4cc(C)cc(C)c4)c=3c2=O)cc1 ZINC000102807966 219232161 /nfs/dbraw/zinc/23/21/61/219232161.db2.gz XVSCYKPGYCYGES-ROUUACIJSA-N -2 3 348.406 3.364 50 0 EGAAHL O=c1c(-c2ccc3c(c2)OCCCO3)coc2cc([O-])cc([O-])c21 ZINC000006557501 452953913 /nfs/dbraw/zinc/95/39/13/452953913.db2.gz GKQZRSBHTVASBV-UHFFFAOYSA-N -2 3 326.304 3.033 50 0 biogenic EGAAHL CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1 ZINC000003888229 210085470 /nfs/dbraw/zinc/08/54/70/210085470.db2.gz WSXARGRPZNRDBF-UHFFFAOYSA-N -2 3 333.409 3.483 50 0 EGAAHL COc1ccc(NC(=O)c2c([O-])[n-]c3cc(Cl)ccc3c2=O)cc1 ZINC000144663524 454849878 /nfs/dbraw/zinc/84/98/78/454849878.db2.gz XHAZBCWGXOQSTO-UHFFFAOYSA-N -2 3 344.754 3.148 50 0 EGAAHL CCCn1c2ccccc2c([O-])c(-c2nc3ccccc3c(=O)[n-]2)c1=O ZINC000100504354 219101291 /nfs/dbraw/zinc/10/12/91/219101291.db2.gz RKTDSBMPDAUXDF-UHFFFAOYSA-N -2 3 347.374 3.021 50 0 EGAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4cccc(Cl)c4)c(=O)c2=3)cc1 ZINC000101260651 219119894 /nfs/dbraw/zinc/11/98/94/219119894.db2.gz KKINEKKVDWWZJJ-GJZGRUSLSA-N -2 3 340.770 3.146 50 0 EGAAHL Cc1ccc(S(=O)(=O)[N-]c2c(Cl)cccc2C(=O)[O-])cc1 ZINC000036370634 213091768 /nfs/dbraw/zinc/09/17/68/213091768.db2.gz JDHGCXQGALXPQW-UHFFFAOYSA-N -2 3 325.773 3.147 50 0 EGAAHL Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)cc1C ZINC000003195240 452747943 /nfs/dbraw/zinc/74/79/43/452747943.db2.gz OKKFXFCGXAUYLY-UHFFFAOYSA-N -2 3 339.800 3.456 50 0 EGAAHL CCCc1c([O-])nc(Nc2nc(C)c3cc(C)cc(C)c3n2)[n-]c1=O ZINC000018163560 453645985 /nfs/dbraw/zinc/64/59/85/453645985.db2.gz KEVGLUOCIKLIFK-UHFFFAOYSA-N -2 3 339.399 3.040 50 0 EGAAHL COc1ccc(NC(=O)c2c([O-])[n-]c3ccc(Cl)cc3c2=O)cc1 ZINC000144663351 534167405 /nfs/dbraw/zinc/16/74/05/534167405.db2.gz MDUDAASYEKEXCW-UHFFFAOYSA-N -2 3 344.754 3.148 50 0 EGAAHL CCCCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1 ZINC000004450214 210193633 /nfs/dbraw/zinc/19/36/33/210193633.db2.gz BXSBETBXZHTRCD-UHFFFAOYSA-N -2 3 349.408 3.365 50 0 EGAAHL C[C@@H](SCc1nc(=O)c2c(-c3ccccc3)csc2[n-]1)C(=O)[O-] ZINC000003888399 210085443 /nfs/dbraw/zinc/08/54/43/210085443.db2.gz BOSLYFPDZHNTDX-SECBINFHSA-N -2 3 346.433 3.358 50 0 EGAAHL O=C([O-])COc1cccc(-n2ccc(-c3cc(Cl)ccc3[O-])n2)c1 ZINC000067851876 215232227 /nfs/dbraw/zinc/23/22/27/215232227.db2.gz FHOSBHUQOPIVEO-UHFFFAOYSA-N -2 3 344.754 3.362 50 0 EGAAHL CCc1ccc(CC)c(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)c1 ZINC000005234951 452849573 /nfs/dbraw/zinc/84/95/73/452849573.db2.gz NQYCZQVOQCSBKM-UHFFFAOYSA-N -2 3 333.409 3.310 50 0 EGAAHL CCCOc1ccc(NC(=O)c2c([O-])[n-]c3ccccc3c2=O)cc1 ZINC000017014383 453626565 /nfs/dbraw/zinc/62/65/65/453626565.db2.gz QUYQIBRSKHHZSX-UHFFFAOYSA-N -2 3 338.363 3.275 50 0 EGAAHL Cc1cc(C)c(C)c(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)c1C ZINC000002890586 301180692 /nfs/dbraw/zinc/18/06/92/301180692.db2.gz YLYTXIQORGJGNT-UHFFFAOYSA-N -2 3 333.409 3.419 50 0 EGAAHL CCOc1cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)c(C)cc1C ZINC000032601635 453879122 /nfs/dbraw/zinc/87/91/22/453879122.db2.gz CWNHDWKHXCXKLX-UHFFFAOYSA-N -2 3 349.408 3.201 50 0 EGAAHL COC(=O)c1ccc(Oc2c(C)oc3cc([O-])cc([O-])c3c2=O)cc1 ZINC000111925415 1293113599 /nfs/dbraw/zinc/11/35/99/1293113599.db2.gz VLHCCNGZAJNLJD-UHFFFAOYSA-N -2 3 342.303 3.092 50 0 EGAAHL CCOc1cc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1C ZINC000009002241 211030150 /nfs/dbraw/zinc/03/01/50/211030150.db2.gz LFOOXAUZPXSJSH-UHFFFAOYSA-N -2 3 349.408 3.201 50 0 EGAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4cccc(Cl)c4)c(=O)c2=3)cc1 ZINC000101260654 219120161 /nfs/dbraw/zinc/12/01/61/219120161.db2.gz KKINEKKVDWWZJJ-HUUCEWRRSA-N -2 3 340.770 3.146 50 0 EGAAHL COc1ccc(OC)c(-n2c(-c3ccc(O)cc3[O-])n[n-]c2=S)c1 ZINC000018057383 453642332 /nfs/dbraw/zinc/64/23/32/453642332.db2.gz JCXIMXAVQHEUIN-UHFFFAOYSA-N -2 3 345.380 3.025 50 0 EGAAHL Cc1cc(C)cc(-n2c(=O)c3[n-][n-]n(-c4ccc(C)c(C)c4)c=3c2=O)c1 ZINC000101261270 219119305 /nfs/dbraw/zinc/11/93/05/219119305.db2.gz JXCOJGZDNDGPNS-ROUUACIJSA-N -2 3 348.406 3.418 50 0 EGAAHL CC[C@@H](C)c1c([O-])nc(SCC(=O)Nc2ccccc2C)[n-]c1=O ZINC000000503794 452607907 /nfs/dbraw/zinc/60/79/07/452607907.db2.gz BBKHYBKUUIMVBK-SNVBAGLBSA-N -2 3 347.440 3.028 50 0 EGAAHL Cc1cc(C)cc(-n2c(=O)c3[n-][n-]n(-c4ccc(C)c(C)c4)c=3c2=O)c1 ZINC000023125918 212350599 /nfs/dbraw/zinc/35/05/99/212350599.db2.gz JXCOJGZDNDGPNS-QZTJIDSGSA-N -2 3 348.406 3.418 50 0 EGAAHL Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(CC(=O)[O-])cc2)c(C)c1 ZINC000000033715 452494026 /nfs/dbraw/zinc/49/40/26/452494026.db2.gz CYVRVLYZVGPNOA-UHFFFAOYSA-N -2 3 333.409 3.040 50 0 EGAAHL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cc(Cl)ccc1F ZINC000036400897 213098400 /nfs/dbraw/zinc/09/84/00/213098400.db2.gz NIJSESWVGUMMLX-UHFFFAOYSA-N -2 3 343.763 3.287 50 0 EGAAHL Cc1cc(C(=O)N2CC[C@@H](Cc3ccc(C(=O)[O-])cc3)C2)ccc1[O-] ZINC000072429554 216221586 /nfs/dbraw/zinc/22/15/86/216221586.db2.gz CXDCAZBFAHTKJS-HNNXBMFYSA-N -2 3 339.391 3.104 50 0 EGAAHL CCn1c2ccccc2c([O-])c(-c2nc3ccccc3c(=O)[n-]2)c1=O ZINC000008995211 211030006 /nfs/dbraw/zinc/03/00/06/211030006.db2.gz ZOXBBYFIKXVHNE-UHFFFAOYSA-N -2 3 333.347 3.043 50 0 biogenic EGAAHL CC(=O)Nc1ccc([O-])c(C(=O)C=C([O-])c2ccc(Cl)cc2)c1 ZINC000095092834 218280031 /nfs/dbraw/zinc/28/00/31/218280031.db2.gz KMVQGDOQQVSVCD-UHFFFAOYSA-N -2 3 331.755 3.460 50 0 EGAAHL Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(Cl)c2)cc1 ZINC000001728490 452677318 /nfs/dbraw/zinc/67/73/18/452677318.db2.gz HRZDKTQRPPZBNW-UHFFFAOYSA-N -2 3 325.773 3.147 50 0 EGAAHL Cc1cc(C(=O)N2CC[C@H](c3ccccc3C(=O)[O-])C2)ccc1[O-] ZINC000072153937 216042134 /nfs/dbraw/zinc/04/21/34/216042134.db2.gz YMXQQJZCIKPAST-AWEZNQCLSA-N -2 3 325.364 3.029 50 0 EGAAHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(C(C)C)cc1 ZINC000019944986 212089419 /nfs/dbraw/zinc/08/94/19/212089419.db2.gz BBGDZYSWMUWIFJ-UHFFFAOYSA-N -2 3 326.400 3.464 50 0 EGAAHL S=c1[n-]nc(CCCCc2n[n-]c(=S)n2C2CC2)n1C1CC1 ZINC000017070778 453628172 /nfs/dbraw/zinc/62/81/72/453628172.db2.gz WAFMZLBHZBAIMF-UHFFFAOYSA-N -2 3 336.490 3.430 50 0 EGAAHL Cc1c([O-])ccc2c(-c3cc4ccc([O-])cc4oc3=O)cc(=O)oc12 ZINC000020426699 453665205 /nfs/dbraw/zinc/66/52/05/453665205.db2.gz OUYLOHHTLASBER-UHFFFAOYSA-N -2 3 336.299 3.286 50 0 EGAAHL CSc1ccc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc1 ZINC000003909025 210091379 /nfs/dbraw/zinc/09/13/79/210091379.db2.gz BQFAVSLKHODAPH-UHFFFAOYSA-N -2 3 330.413 3.063 50 0 EGAAHL Cc1cc(C(=O)N2CC[C@@H](c3ccccc3C(=O)[O-])C2)ccc1[O-] ZINC000072153938 216042534 /nfs/dbraw/zinc/04/25/34/216042534.db2.gz YMXQQJZCIKPAST-CQSZACIVSA-N -2 3 325.364 3.029 50 0 EGAAHL O=C([O-])c1ccc2c3c1cccc3C(=O)N(c1ccc([O-])cc1)C2=O ZINC000000323369 304254294 /nfs/dbraw/zinc/25/42/94/304254294.db2.gz DBBWMAHBSZXHCK-UHFFFAOYSA-N -2 3 333.299 3.044 50 0 EGAAHL CCCCOc1ccc(C(C)=O)cc1CSc1nc([O-])cc(=O)[n-]1 ZINC000015723931 453583250 /nfs/dbraw/zinc/58/32/50/453583250.db2.gz VELRAEKRUDCGFR-UHFFFAOYSA-N -2 3 348.424 3.149 50 0 EGAAHL O=C([O-])c1cccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Cl)c1 ZINC000003884711 210084206 /nfs/dbraw/zinc/08/42/06/210084206.db2.gz FAZWJWDFXYVIJW-UHFFFAOYSA-N -2 3 346.191 3.492 50 0 EGAAHL O=C([O-])c1ccc([C@H]2CC(=O)Nc3c2c(=O)[n-]n3C2CCCC2)cc1 ZINC000071280387 304250839 /nfs/dbraw/zinc/25/08/39/304250839.db2.gz NGHZCHMLECZHDD-CYBMUJFWSA-N -2 3 341.367 3.113 50 0 EGAAHL CC[C@H](C)n1c([O-])c([C@H]2OC(=O)c3ccccc32)c(=O)[n-]c1=S ZINC000017027926 453625997 /nfs/dbraw/zinc/62/59/97/453625997.db2.gz MVQJPLCDDBTBNU-UFBFGSQYSA-N -2 3 332.381 3.255 50 0 EGAAHL CC[C@@H](C)n1c([O-])c([C@H]2OC(=O)c3ccccc32)c(=O)[n-]c1=S ZINC000017027924 453626594 /nfs/dbraw/zinc/62/65/94/453626594.db2.gz MVQJPLCDDBTBNU-PELKAZGASA-N -2 3 332.381 3.255 50 0 EGAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4cc(C)cc(C)c4)c(=O)c2=3)cc1 ZINC000101260792 219119425 /nfs/dbraw/zinc/11/94/25/219119425.db2.gz XEJIEUJYFDJMAJ-SJORKVTESA-N -2 3 334.379 3.110 50 0 EGAAHL O=C([O-])c1ccc(Nc2nc(-c3ccc(O)cc3[O-])cs2)cc1O ZINC000004138969 210130264 /nfs/dbraw/zinc/13/02/64/210130264.db2.gz QXZNFXSPMLZFMU-UHFFFAOYSA-N -2 3 344.348 3.369 50 0 EGAAHL Cc1ccc(-n2[n-][n-]c3c(=O)n(-c4cc(C)cc(C)c4)c(=O)c2=3)cc1 ZINC000023125745 212350218 /nfs/dbraw/zinc/35/02/18/212350218.db2.gz XEJIEUJYFDJMAJ-IAGOWNOFSA-N -2 3 334.379 3.110 50 0 EGAAHL O=C([O-])c1ccc([C@@H]2CC(=O)Nc3c2c(=O)[n-]n3C2CCCC2)cc1 ZINC000071280386 304250672 /nfs/dbraw/zinc/25/06/72/304250672.db2.gz NGHZCHMLECZHDD-ZDUSSCGKSA-N -2 3 341.367 3.113 50 0 EGAAHL CCOc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)c(C)c1C ZINC000032601661 453879344 /nfs/dbraw/zinc/87/93/44/453879344.db2.gz BBZXOPZERINDJZ-UHFFFAOYSA-N -2 3 349.408 3.201 50 0 EGAAHL CCOc1cc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1C ZINC000032601663 453879377 /nfs/dbraw/zinc/87/93/77/453879377.db2.gz HEBGLQSNFAKHJP-UHFFFAOYSA-N -2 3 349.408 3.201 50 0 EGAAHL