smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[C@H]1C(=O)N(C)CCN1C(=O)c1ccc2ccccc2c1[O-] ZINC000219576564 241398734 /nfs/dbraw/zinc/39/87/34/241398734.db2.gz YQUDYTGHYDGGKT-KRWDZBQOSA-N -1 1 340.423 3.018 50 0 EGAAMM O=c1[n-]c(CNc2cccc(Cl)c2)nn1CCCc1ccccc1 ZINC000071282529 203089868 /nfs/dbraw/zinc/08/98/68/203089868.db2.gz RWWFCASPLGOPGK-UHFFFAOYSA-N -1 1 342.830 3.470 50 0 EGAAMM COc1ccc2o/c(=N\[O-])c(C(=O)Nc3ccc(F)cc3)cc2c1 ZINC000000317317 452562035 /nfs/dbraw/zinc/56/20/35/452562035.db2.gz OHPCZUODVALBQV-JZJYNLBNSA-N -1 1 328.299 3.123 50 0 EGAAMM CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(C)c2)cc1OC ZINC000000463502 452598817 /nfs/dbraw/zinc/59/88/17/452598817.db2.gz PLRMEHBJJUQCHW-UHFFFAOYSA-N -1 1 348.424 3.153 50 0 EGAAMM Cc1c2ccc([O-])cc2oc(=O)c1CCC(=O)NCc1ccccc1 ZINC000004743264 452817005 /nfs/dbraw/zinc/81/70/05/452817005.db2.gz AGTZTXGFEZHYRV-UHFFFAOYSA-N -1 1 337.375 3.056 50 0 biogenic,in-vitro EGAAMM CCOc1ccc(OCC)c(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000005235143 452850329 /nfs/dbraw/zinc/85/03/29/452850329.db2.gz ROPQLWUVBBIVAY-UHFFFAOYSA-N -1 1 339.388 3.424 50 0 EGAAMM CSc1ncc(Cl)c(C(=O)[N-]c2nnc(C(C)C)s2)n1 ZINC000006810470 452991254 /nfs/dbraw/zinc/99/12/54/452991254.db2.gz SVCCZZMLFJLNNN-UHFFFAOYSA-N -1 1 329.838 3.079 50 0 EGAAMM O=C(Nc1nccs1)[C@H](Sc1nccc(=O)[n-]1)c1ccccc1 ZINC000009026560 453240479 /nfs/dbraw/zinc/24/04/79/453240479.db2.gz JDOOMHUJHCCGAA-GFCCVEGCSA-N -1 1 344.421 3.111 50 0 EGAAMM CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)c(C)c1 ZINC000010112371 453275195 /nfs/dbraw/zinc/27/51/95/453275195.db2.gz KEPRRQQAFQIVJJ-UHFFFAOYSA-N -1 1 337.372 3.112 50 0 EGAAMM Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)Nc1ccc(F)cc1 ZINC000013688069 453479640 /nfs/dbraw/zinc/47/96/40/453479640.db2.gz WRZSNFBPUHLALX-UHFFFAOYSA-N -1 1 327.311 3.127 50 0 EGAAMM Cc1cccc(NC(=O)Cc2c(C)c3c([O-])cc(O)cc3oc2=O)c1 ZINC000013691139 453482296 /nfs/dbraw/zinc/48/22/96/453482296.db2.gz RAJWWJGWEQMMOE-UHFFFAOYSA-N -1 1 339.347 3.002 50 0 EGAAMM CCOc1cccc2c(C)nc(Nc3nc(C)c(CC)c(=O)[n-]3)nc12 ZINC000016649073 453618144 /nfs/dbraw/zinc/61/81/44/453618144.db2.gz IXXJOZNXGOARAJ-UHFFFAOYSA-N -1 1 339.399 3.035 50 0 EGAAMM O=S(=O)([N-]c1ccc(Cl)cc1)c1ccc2nsnc2c1 ZINC000016675655 453619246 /nfs/dbraw/zinc/61/92/46/453619246.db2.gz RRRMBCJXXTXJBE-UHFFFAOYSA-N -1 1 325.802 3.146 50 0 EGAAMM Cc1nc(Nc2nc(-c3ccccc3)cc(=O)[n-]2)nc2ccccc12 ZINC000018203893 453647491 /nfs/dbraw/zinc/64/74/91/453647491.db2.gz VCZKMOAQDFHXKR-UHFFFAOYSA-N -1 1 329.363 3.432 50 0 EGAAMM Cc1cc(=O)[n-]c(S[C@@H](C)C(=O)Nc2cccc3ccccc32)n1 ZINC000018218115 453648461 /nfs/dbraw/zinc/64/84/61/453648461.db2.gz RPYZZFUZNHIHSO-LBPRGKRZSA-N -1 1 339.420 3.351 50 0 EGAAMM CCc1ccc(C(=O)c2c[n-]c3cc4c(cc3c2=O)OCCO4)cc1 ZINC000067172451 453909159 /nfs/dbraw/zinc/90/91/59/453909159.db2.gz RABUNAGOZHHWKT-UHFFFAOYSA-N -1 1 335.359 3.093 50 0 EGAAMM COc1c(OC(C)=O)cc([O-])c2c(=O)cc(-c3ccccc3)oc12 ZINC000087492993 454086677 /nfs/dbraw/zinc/08/66/77/454086677.db2.gz QDRDFENYJDAHOT-UHFFFAOYSA-N -1 1 326.304 3.100 50 0 biogenic EGAAMM COc1c(OC(C)=O)cc(=O)c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000087492993 454086679 /nfs/dbraw/zinc/08/66/79/454086679.db2.gz QDRDFENYJDAHOT-UHFFFAOYSA-N -1 1 326.304 3.100 50 0 biogenic EGAAMM CCOC(=O)[C@H]1CCCc2sc(=NC(=O)OC(C)(C)C)[n-]c21 ZINC000095628787 454231530 /nfs/dbraw/zinc/23/15/30/454231530.db2.gz SWYBGWIBKLDLCP-VIFPVBQESA-N -1 1 326.418 3.473 50 0 EGAAMM CCc1c(C)nc(SCc2nc(-c3ccc(C)cc3)no2)[n-]c1=O ZINC000065330929 454553249 /nfs/dbraw/zinc/55/32/49/454553249.db2.gz JQFGLURNESLCMG-UHFFFAOYSA-N -1 1 342.424 3.291 50 0 EGAAMM CC(C)c1cccc(N2CCN(Cc3ccc(C(=O)[O-])cc3)CC2)n1 ZINC000065393809 454558852 /nfs/dbraw/zinc/55/88/52/454558852.db2.gz OLJBUHZMBCBDMG-UHFFFAOYSA-N -1 1 339.439 3.225 50 0 EGAAMM O=C(NC[C@@H]1CCCOC1)c1ccc(-c2cc([O-])c(F)c(F)c2)cc1 ZINC000426423112 457828184 /nfs/dbraw/zinc/82/81/84/457828184.db2.gz SRHJETOJGAYGLK-LBPRGKRZSA-N -1 1 347.361 3.494 50 0 EGAAMM O=C([O-])Cn1ccc([C@@H]2CCCN(Cc3ccc(Cl)s3)C2)n1 ZINC000426552336 457854522 /nfs/dbraw/zinc/85/45/22/457854522.db2.gz MOLUINQQMWKTGX-LLVKDONJSA-N -1 1 339.848 3.062 50 0 EGAAMM Cc1cc(=O)[n-]c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1 ZINC000012312310 201837288 /nfs/dbraw/zinc/83/72/88/201837288.db2.gz DBLVIGMCHMKISO-UHFFFAOYSA-N -1 1 344.223 3.116 50 0 EGAAMM O=C([O-])COc1ccccc1CN1CCCC[C@H]1c1ccccn1 ZINC000215452277 241124688 /nfs/dbraw/zinc/12/46/88/241124688.db2.gz VMBRUWQOVWKXSY-KRWDZBQOSA-N -1 1 326.396 3.272 50 0 EGAAMM O=C(Nc1cccc(-c2nnc3n2CCCC3)c1)c1ccccc1[O-] ZINC000098212968 203987224 /nfs/dbraw/zinc/98/72/24/203987224.db2.gz CYZOKBZPGGDPHY-UHFFFAOYSA-N -1 1 334.379 3.239 50 0 EGAAMM O=C([O-])c1ccccc1NS(=O)(=O)c1ccccc1C(F)(F)F ZINC000000074681 206211535 /nfs/dbraw/zinc/21/15/35/206211535.db2.gz IKZDWAUXUYHKMZ-UHFFFAOYSA-N -1 1 345.298 3.204 50 0 EGAAMM CN(C)Cc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)[O-] ZINC000299799819 258103630 /nfs/dbraw/zinc/10/36/30/258103630.db2.gz TYHASNBTSUKFAR-UHFFFAOYSA-N -1 1 342.420 3.488 50 0 EGAAMM CCOC(=O)c1cc2ccc(CC(=O)c3ccc([O-])cc3O)cc2o1 ZINC000000407295 452579759 /nfs/dbraw/zinc/57/97/59/452579759.db2.gz IOVDPHGMEJBXJQ-UHFFFAOYSA-N -1 1 340.331 3.446 50 0 EGAAMM CCOC(=O)c1cccc([N-]S(=O)(=O)c2ccc(CC)cc2)c1 ZINC000000471642 452602430 /nfs/dbraw/zinc/60/24/30/452602430.db2.gz QASBOMRRVZNIEZ-UHFFFAOYSA-N -1 1 333.409 3.227 50 0 EGAAMM O=C(Cc1sc(Nc2ccc(O)cc2)nc1[O-])c1ccccc1 ZINC000002671208 452714346 /nfs/dbraw/zinc/71/43/46/452714346.db2.gz VSDGGXTWOQLZBK-OAHLLOKOSA-N -1 1 326.377 3.075 50 0 EGAAMM CCc1ccccc1[N-]S(=O)(=O)c1ccc(N2CCCC2=O)cc1 ZINC000007708920 453106245 /nfs/dbraw/zinc/10/62/45/453106245.db2.gz WGJJNXOPUAZJOK-UHFFFAOYSA-N -1 1 344.436 3.177 50 0 EGAAMM Cc1cc(=O)[n-]c(SCCOc2cccc(Br)c2)n1 ZINC000008753685 453233686 /nfs/dbraw/zinc/23/36/86/453233686.db2.gz CDZLYBCMAWGDFE-UHFFFAOYSA-N -1 1 341.230 3.012 50 0 EGAAMM O=C1Cc2cc([N-]S(=O)(=O)c3ccc4ccccc4c3)ccc2N1 ZINC000009572768 453257819 /nfs/dbraw/zinc/25/78/19/453257819.db2.gz QOJLARPQTGDLKF-UHFFFAOYSA-N -1 1 338.388 3.135 50 0 EGAAMM COc1cccc(O[C@@H](C)c2n[n-]c(=S)n2C[C@H]2CCCO2)c1 ZINC000017070647 453628278 /nfs/dbraw/zinc/62/82/78/453628278.db2.gz BWJFXVFTUZQIOM-SMDDNHRTSA-N -1 1 335.429 3.268 50 0 EGAAMM COc1ccc(C(=O)c2c[n-]c3ccc(F)cc3c2=O)cc1OC ZINC000067340994 453923162 /nfs/dbraw/zinc/92/31/62/453923162.db2.gz MWOYULRCJFHKJV-UHFFFAOYSA-N -1 1 327.311 3.328 50 0 EGAAMM CC1=Nc2c(c(=O)[n-]n2C2CCOCC2)[C@@H](c2cccnc2)S1 ZINC000095478732 454220828 /nfs/dbraw/zinc/22/08/28/454220828.db2.gz VRRCQFYOKQXRJW-CQSZACIVSA-N -1 1 330.413 3.221 50 0 EGAAMM CC1(C)CC(=O)C2=C(C1)Nc1nc(N)[n-]c(=O)c1[C@H]2c1ccccc1 ZINC000102453304 454506467 /nfs/dbraw/zinc/50/64/67/454506467.db2.gz VDEIXYMRUQPRNE-ZDUSSCGKSA-N -1 1 336.395 3.202 50 0 EGAAMM CCn1ccnc1C1CCN(C(=O)c2ccc(Cl)cc2[O-])CC1 ZINC000092078401 454518079 /nfs/dbraw/zinc/51/80/79/454518079.db2.gz BONNHYMUHSMOHU-UHFFFAOYSA-N -1 1 333.819 3.282 50 0 EGAAMM Cc1ccc(S(=O)(=O)Nc2c3ccccc3[nH]c2C(=O)[O-])c(C)c1 ZINC000002438804 201532274 /nfs/dbraw/zinc/53/22/74/201532274.db2.gz KUNQCYZLOXEYIF-UHFFFAOYSA-N -1 1 344.392 3.284 50 0 EGAAMM Cc1cccc(CN2CCC(Oc3cccc(F)c3)(C(=O)[O-])CC2)n1 ZINC000072479251 203233081 /nfs/dbraw/zinc/23/30/81/203233081.db2.gz WMWOJJCHEZGRQE-UHFFFAOYSA-N -1 1 344.386 3.027 50 0 EGAAMM Cc1ccc(F)c(OC2(C(=O)[O-])CCN(Cc3ccccn3)CC2)c1 ZINC000072412479 203218399 /nfs/dbraw/zinc/21/83/99/203218399.db2.gz KFWSNDVPXNYHDU-UHFFFAOYSA-N -1 1 344.386 3.027 50 0 EGAAMM Cc1ccc(S(=O)(=O)c2cnc3cc(F)c(F)cc3c2[O-])cc1 ZINC000004317870 292186938 /nfs/dbraw/zinc/18/69/38/292186938.db2.gz YVRSQAGRUUKBLR-UHFFFAOYSA-N -1 1 335.331 3.360 50 0 EGAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(F)c(F)c2)cc1Cl ZINC000002875312 452731562 /nfs/dbraw/zinc/73/15/62/452731562.db2.gz WCLUYDXOSFFFQJ-UHFFFAOYSA-N -1 1 333.743 3.428 50 0 EGAAMM Cc1cc(=O)oc2cc([N-]S(=O)(=O)c3ccc(F)cc3)ccc12 ZINC000000153353 452523700 /nfs/dbraw/zinc/52/37/00/452523700.db2.gz NZEOJVLAZMAUNF-UHFFFAOYSA-N -1 1 333.340 3.041 50 0 EGAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)OC(C)C)cc2)cc1 ZINC000000482219 452606470 /nfs/dbraw/zinc/60/64/70/452606470.db2.gz UWIBXBVEFKMUGN-UHFFFAOYSA-N -1 1 333.409 3.361 50 0 EGAAMM CSc1ccccc1[N-]S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000000612172 452631993 /nfs/dbraw/zinc/63/19/93/452631993.db2.gz OIJMVOXCSVUZDU-UHFFFAOYSA-N -1 1 336.438 3.168 50 0 EGAAMM Cc1ccc(C)c(NC(=O)c2c([O-])n3c4c(cccc4c2=O)CC3)c1 ZINC000001305980 452653876 /nfs/dbraw/zinc/65/38/76/452653876.db2.gz ZRJQHVSTSDPVHL-UHFFFAOYSA-N -1 1 334.375 3.132 50 0 EGAAMM CCCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000002874922 452732388 /nfs/dbraw/zinc/73/23/88/452732388.db2.gz RMFUJZYXJMKKJO-UHFFFAOYSA-N -1 1 337.372 3.193 50 0 EGAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2cccc(N3CCCC3=O)c2)c1 ZINC000005329510 452858562 /nfs/dbraw/zinc/85/85/62/452858562.db2.gz SXMJWZCMOQVMNL-UHFFFAOYSA-N -1 1 344.436 3.231 50 0 EGAAMM C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1n[n-]c(=S)n1C ZINC000005912053 452910817 /nfs/dbraw/zinc/91/08/17/452910817.db2.gz ISDWDXFLAHXIII-LURJTMIESA-N -1 1 331.228 3.275 50 0 EGAAMM Cc1ccc(C(=O)N2CCCC2)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000013681192 453480682 /nfs/dbraw/zinc/48/06/82/453480682.db2.gz MJYTUBHJCDHXFA-UHFFFAOYSA-N -1 1 344.436 3.032 50 0 EGAAMM CC[C@@H](C)NC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000016607000 453615903 /nfs/dbraw/zinc/61/59/03/453615903.db2.gz UDBDGDRWXFDSBV-CYBMUJFWSA-N -1 1 332.425 3.016 50 0 EGAAMM CCCC(=O)C1=C([O-])[C@@H](c2cc(C)no2)[C@@H](c2ccccc2)CC1=O ZINC000102942732 454527971 /nfs/dbraw/zinc/52/79/71/454527971.db2.gz GNWCSCDSDBRSKW-NIKGAXFTSA-N -1 1 339.391 3.378 50 0 EGAAMM CCCC(=O)C1=C([O-])C[C@H](c2ccccc2)[C@H](c2cc(C)no2)C1=O ZINC000102942732 454527975 /nfs/dbraw/zinc/52/79/75/454527975.db2.gz GNWCSCDSDBRSKW-NIKGAXFTSA-N -1 1 339.391 3.378 50 0 EGAAMM C[C@H](c1ccc(-c2ccccc2CC(=O)[O-])cc1)N1CCOCC1 ZINC000534655081 459343161 /nfs/dbraw/zinc/34/31/61/459343161.db2.gz BWJHQECNHQEXIT-OAHLLOKOSA-N -1 1 325.408 3.374 50 0 EGAAMM Cc1ccc(-c2ccc(CN3CCN(C)[C@H](C(=O)[O-])C3)o2)cc1Cl ZINC001704353763 1416453723 /nfs/dbraw/zinc/45/37/23/1416453723.db2.gz LCTUESZLAAUWEG-INIZCTEOSA-N -1 1 348.830 3.109 50 0 EGAAMM FC(F)(F)c1cccnc1[C@@H](c1nn[n-]n1)c1ccc(Cl)cc1 ZINC000263639925 1423699951 /nfs/dbraw/zinc/69/99/51/1423699951.db2.gz OORKRVPTRVDVHO-NSHDSACASA-N -1 1 339.708 3.447 50 0 EGAAMM Cc1ccccc1Oc1ncccc1CNC(=O)c1ncccc1[O-] ZINC000067472754 215150977 /nfs/dbraw/zinc/15/09/77/215150977.db2.gz MUXRGASIYHMHOC-UHFFFAOYSA-N -1 1 335.363 3.213 50 0 EGAAMM O=C([O-])CC[P@@](=O)([O-])[C@@H]([NH2+]Cc1ccccc1)c1ccccc1 ZINC000004029365 304064012 /nfs/dbraw/zinc/06/40/12/304064012.db2.gz PCJXXQULYWFRDT-QGZVFWFLSA-N -1 1 333.324 3.220 50 0 biogenic EGAAMM COc1ccc(-c2nc(N)ncc2Oc2cccc(OC)c2)c([O-])c1 ZINC000018090511 201368411 /nfs/dbraw/zinc/36/84/11/201368411.db2.gz PYBOOANVVNTMPL-UHFFFAOYSA-N -1 1 339.351 3.241 50 0 EGAAMM COc1ccc(-c2nc(N)ncc2Oc2ccccc2OC)c([O-])c1 ZINC000005577197 201361273 /nfs/dbraw/zinc/36/12/73/201361273.db2.gz QOHOZXNEMRUQGV-UHFFFAOYSA-N -1 1 339.351 3.241 50 0 EGAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)cc1OC ZINC000000249201 201453984 /nfs/dbraw/zinc/45/39/84/201453984.db2.gz UJFDGGPUQFRGFJ-UHFFFAOYSA-N -1 1 345.779 3.297 50 0 EGAAMM CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)n[n-]c1=S ZINC000005445056 201651329 /nfs/dbraw/zinc/65/13/29/201651329.db2.gz MWLPHNFZEOSVEI-UHFFFAOYSA-N -1 1 331.228 3.197 50 0 EGAAMM CN(Cc1nc(-c2cccnc2)no1)Cc1ccc([O-])c(Cl)c1 ZINC000072147888 203170911 /nfs/dbraw/zinc/17/09/11/203170911.db2.gz NXXCOXHNKICQNZ-UHFFFAOYSA-N -1 1 330.775 3.123 50 0 EGAAMM O=C(c1cnc(C2CC2)[n-]c1=O)N(CCC1=CCCCC1)CC1CC1 ZINC000092065367 203665999 /nfs/dbraw/zinc/66/59/99/203665999.db2.gz CWIKQRFZTPXIJZ-UHFFFAOYSA-N -1 1 341.455 3.390 50 0 EGAAMM CCc1cc(=O)[n-]c(SCC(=O)Nc2ccc(C)c(Cl)c2)n1 ZINC000005155019 452840216 /nfs/dbraw/zinc/84/02/16/452840216.db2.gz DLYNDBOMVSXPSH-UHFFFAOYSA-N -1 1 337.832 3.025 50 0 EGAAMM COc1cc(C(=S)N2CCCCC2)cc(Br)c1[O-] 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334.788 3.074 50 0 EGAAMM COC(=O)c1ccc([N-]S(=O)(=O)c2c(C)cc(C)cc2C)cc1 ZINC000005260097 452852873 /nfs/dbraw/zinc/85/28/73/452852873.db2.gz DRHNVFAHWHXKGX-UHFFFAOYSA-N -1 1 333.409 3.199 50 0 EGAAMM CCOC(=O)C1=C([O-])C(=O)N(c2ccccc2)[C@H]1c1ccccc1F ZINC000005905280 452909939 /nfs/dbraw/zinc/90/99/39/452909939.db2.gz ABVSLHLVDCIFFO-INIZCTEOSA-N -1 1 341.338 3.289 50 0 EGAAMM Cc1ccccc1[N-]S(=O)(=O)c1cc(C)c2[nH]c(=O)cc(C)c2c1 ZINC000010274239 453283163 /nfs/dbraw/zinc/28/31/63/453283163.db2.gz VFGZKUHFLUIORN-UHFFFAOYSA-N -1 1 342.420 3.254 50 0 EGAAMM O=C(NC1CCCC1)c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000010314809 453285672 /nfs/dbraw/zinc/28/56/72/453285672.db2.gz RLHHQRUIYQOPGB-UHFFFAOYSA-N -1 1 344.436 3.160 50 0 EGAAMM Cc1cc(C(=O)Nn2c(=O)c3cc(C)sc3[n-]c2=S)cs1 ZINC000017070930 453628204 /nfs/dbraw/zinc/62/82/04/453628204.db2.gz NXRNMKKQZMDIPE-UHFFFAOYSA-N -1 1 337.451 3.183 50 0 EGAAMM O=C(Cc1c(=O)[nH]c2ccccc2c1[O-])NC1CCCCCCC1 ZINC000018122799 453644396 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344.436 3.118 50 0 EGAAMM Cc1ccc(C(=O)NC(C)(C)C)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000010314775 211162682 /nfs/dbraw/zinc/16/26/82/211162682.db2.gz HHNXBJSKZQDSMN-UHFFFAOYSA-N -1 1 346.452 3.324 50 0 EGAAMM CCc1c(C)nc(SCc2nc(-c3cccs3)no2)[n-]c1=O ZINC000009290901 211062850 /nfs/dbraw/zinc/06/28/50/211062850.db2.gz VUVRDPGEFBISGV-UHFFFAOYSA-N -1 1 334.426 3.045 50 0 EGAAMM Cc1cc(=O)[n-]c(SCC(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)n1 ZINC000005129374 210397293 /nfs/dbraw/zinc/39/72/93/210397293.db2.gz WFBDPGPOKYUMOD-MRVWCRGKSA-N -1 1 338.473 3.174 50 0 EGAAMM COc1ccc(S(=O)(=O)[N-]c2cccc(C(C)=O)c2)cc1Cl ZINC000000613517 452631834 /nfs/dbraw/zinc/63/18/34/452631834.db2.gz YAEONUZSVOIFER-UHFFFAOYSA-N -1 1 339.800 3.352 50 0 EGAAMM Cc1ccc(S(=O)(=O)Nc2c3ccccc3[nH]c2C(=O)[O-])cc1C ZINC000002354821 452694817 /nfs/dbraw/zinc/69/48/17/452694817.db2.gz RIQKYHSKONTEJS-UHFFFAOYSA-N -1 1 344.392 3.284 50 0 EGAAMM COc1ccc2c(c1)oc(=O)cc2-c1cc2ccc([O-])cc2oc1=O ZINC000005960536 452914320 /nfs/dbraw/zinc/91/43/20/452914320.db2.gz CVMZZANDFCQXOJ-UHFFFAOYSA-N -1 1 336.299 3.281 50 0 biogenic EGAAMM CC[C@H]([N-]S(=O)(=O)c1c(C)noc1C)c1ccc(Cl)cc1 ZINC000013330141 453458779 /nfs/dbraw/zinc/45/87/79/453458779.db2.gz WENIJNUPGYOLOP-ZDUSSCGKSA-N -1 1 328.821 3.374 50 0 EGAAMM CCCCCC(=O)Nn1c(=O)c2c([n-]c1=S)sc1c2CCC1 ZINC000017070943 453628199 /nfs/dbraw/zinc/62/81/99/453628199.db2.gz HEFWQKHYGZLNGW-UHFFFAOYSA-N -1 1 337.470 3.260 50 0 EGAAMM CCCc1cc(=O)[n-]c(SCc2nc(-c3cccc(C)c3)no2)n1 ZINC000032322911 453867573 /nfs/dbraw/zinc/86/75/73/453867573.db2.gz AXVRLLRLOUZCRB-UHFFFAOYSA-N -1 1 342.424 3.373 50 0 EGAAMM Cc1c([N-]S(=O)(=O)c2ccc3ccccc3c2)cccc1C(N)=O ZINC000032602414 453879311 /nfs/dbraw/zinc/87/93/11/453879311.db2.gz HLBBHFMEMFKHKK-UHFFFAOYSA-N -1 1 340.404 3.048 50 0 EGAAMM O=S(=O)([N-]c1ccc2nc([C@H]3CCCO3)[nH]c2c1)c1cccs1 ZINC000044900461 454125554 /nfs/dbraw/zinc/12/55/54/454125554.db2.gz RGINNRPGSBHREF-CYBMUJFWSA-N -1 1 349.437 3.277 50 0 EGAAMM Cc1nc(-c2nnc([N-]C(=O)c3nc4ccccc4s3)o2)cs1 ZINC000049029237 454528546 /nfs/dbraw/zinc/52/85/46/454528546.db2.gz TWUIVLOYTKKNPE-UHFFFAOYSA-N -1 1 343.393 3.364 50 0 EGAAMM c1cn(CCCc2nn[n-]n2)c(-c2ccc(-c3ccccc3)s2)n1 ZINC000072121728 1424485487 /nfs/dbraw/zinc/48/54/87/1424485487.db2.gz YVVSLEHGBZRECQ-UHFFFAOYSA-N -1 1 336.424 3.425 50 0 EGAAMM O=C(Cc1ccc([O-])c(Cl)c1)N(C/C=C/c1ccccc1)CCO ZINC000055154631 214280343 /nfs/dbraw/zinc/28/03/43/214280343.db2.gz ZPYSODSTGFDCEB-QPJJXVBHSA-N -1 1 345.826 3.122 50 0 EGAAMM Cc1ccc(-c2cc(O)c3c(c2)CN([C@@H](C)C(=O)[O-])CCO3)s1 ZINC000067673867 215178866 /nfs/dbraw/zinc/17/88/66/215178866.db2.gz ZDRPGYRLQBNBPD-NSHDSACASA-N -1 1 333.409 3.097 50 0 EGAAMM O=C([O-])CC[P@@](=O)([O-])[C@H]([NH2+]Cc1ccccc1)c1ccccc1 ZINC000004029366 304064015 /nfs/dbraw/zinc/06/40/15/304064015.db2.gz PCJXXQULYWFRDT-KRWDZBQOSA-N -1 1 333.324 3.220 50 0 biogenic EGAAMM CC(C)n1ccnc1CN1CC[C@@H](Cc2cccc(C(=O)[O-])c2)C1 ZINC000072137062 216025432 /nfs/dbraw/zinc/02/54/32/216025432.db2.gz SMLITNMDPZEAGP-INIZCTEOSA-N -1 1 327.428 3.227 50 0 EGAAMM CCCCc1ccc(NC(=O)CSc2nc(CC)cc(=O)[n-]2)cc1 ZINC000011903368 211265256 /nfs/dbraw/zinc/26/52/56/211265256.db2.gz JAJOEZVZTPZJCY-UHFFFAOYSA-N -1 1 345.468 3.406 50 0 EGAAMM CCN(Cc1cc(Cl)ccc1OCC(=O)[O-])C[C@H]1CCCCO1 ZINC000216227496 285095218 /nfs/dbraw/zinc/09/52/18/285095218.db2.gz DDGFIVZWXFGXSJ-OAHLLOKOSA-N -1 1 341.835 3.194 50 0 EGAAMM CC(=O)Nc1c(C)cc(C)c(S(=O)(=O)[N-]c2cccc(O)c2)c1C ZINC000004842752 210295647 /nfs/dbraw/zinc/29/56/47/210295647.db2.gz AJFJRYHDQORHLC-UHFFFAOYSA-N -1 1 348.424 3.077 50 0 EGAAMM CCSc1ncc(Cl)c(C(=O)[N-]c2nnc(C(C)C)s2)n1 ZINC000006810485 452991104 /nfs/dbraw/zinc/99/11/04/452991104.db2.gz MQIGIMYSNQPTDZ-UHFFFAOYSA-N -1 1 343.865 3.469 50 0 EGAAMM O=c1nc(SCc2c(Cl)cccc2Cl)nc2cc[n-]n21 ZINC000000080552 452500569 /nfs/dbraw/zinc/50/05/69/452500569.db2.gz FGWDLUIRUMDJKM-UHFFFAOYSA-N -1 1 327.196 3.429 50 0 EGAAMM O=C(NC1CCCC1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000000582674 452628368 /nfs/dbraw/zinc/62/83/68/452628368.db2.gz IWTPAANCAZYQLL-UHFFFAOYSA-N -1 1 344.436 3.160 50 0 EGAAMM COCCOC(=O)c1c(C)oc2cc(Br)c([O-])cc21 ZINC000001829068 452679417 /nfs/dbraw/zinc/67/94/17/452679417.db2.gz DVWMWGBIRQHWFL-UHFFFAOYSA-N -1 1 329.146 3.013 50 0 EGAAMM C[C@@H](NC(=O)CC([O-])(C(F)(F)F)C(F)(F)F)c1ccccc1 ZINC000002863320 452731465 /nfs/dbraw/zinc/73/14/65/452731465.db2.gz DAEVIZJJMYWLCO-MRVPVSSYSA-N -1 1 329.240 3.110 50 0 EGAAMM COC(=O)[C@@H](C)Oc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000005729970 452899051 /nfs/dbraw/zinc/89/90/51/452899051.db2.gz RZWLAEPYQHSUFO-LLVKDONJSA-N -1 1 340.331 3.106 50 0 biogenic EGAAMM COC(=O)[C@@H](C)Oc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000005729970 452899054 /nfs/dbraw/zinc/89/90/54/452899054.db2.gz RZWLAEPYQHSUFO-LLVKDONJSA-N -1 1 340.331 3.106 50 0 biogenic EGAAMM COC(=O)Cn1cc(C=C2SC(=S)[N-]C2=O)c2ccccc21 ZINC000013809774 453491918 /nfs/dbraw/zinc/49/19/18/453491918.db2.gz PYRGNIQQCRSABI-SDQBBNPISA-N -1 1 332.406 3.143 50 0 EGAAMM CCCCOc1ccccc1OCCSc1nc(C)cc(=O)[n-]1 ZINC000016381591 453604437 /nfs/dbraw/zinc/60/44/37/453604437.db2.gz WRYWGHHTZUUSLI-UHFFFAOYSA-N -1 1 334.441 3.428 50 0 EGAAMM CCn1c2ccccc2c([O-])c(C(=O)N[C@H](C)c2ccccc2)c1=O ZINC000005686890 1291034149 /nfs/dbraw/zinc/03/41/49/1291034149.db2.gz IHABJXLIGLJFID-CYBMUJFWSA-N -1 1 336.391 3.218 50 0 EGAAMM CCn1c([O-])c(C(=O)N[C@H](C)c2ccccc2)c(=O)c2ccccc21 ZINC000005686890 1291034158 /nfs/dbraw/zinc/03/41/58/1291034158.db2.gz IHABJXLIGLJFID-CYBMUJFWSA-N -1 1 336.391 3.218 50 0 EGAAMM CCC[C@]1(C(=O)[O-])CCN(Cc2c(Cl)ccc(C)c2F)C[C@@H]1O ZINC001704312074 1416439134 /nfs/dbraw/zinc/43/91/34/1416439134.db2.gz YRNWXAKKMOFMOL-YOEHRIQHSA-N -1 1 343.826 3.225 50 0 EGAAMM Cc1cccnc1C[C@@H](C)N(C)C(=O)Cc1ccc([O-])c(Cl)c1 ZINC001772710208 1441417085 /nfs/dbraw/zinc/41/70/85/1441417085.db2.gz PGLMWSSIEZBYBS-CYBMUJFWSA-N -1 1 332.831 3.381 50 0 EGAAMM CCc1c(C)scc1C(=O)Nn1c(=O)c2ccccc2[n-]c1=S ZINC000102228886 219191666 /nfs/dbraw/zinc/19/16/66/219191666.db2.gz JAHQBXMNLHWQBS-UHFFFAOYSA-N -1 1 345.449 3.001 50 0 EGAAMM C[C@@H](Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)C(=O)[O-] ZINC000000044209 209387216 /nfs/dbraw/zinc/38/72/16/209387216.db2.gz YOQVHERGOVICCE-SNVBAGLBSA-N -1 1 326.304 3.018 50 0 biogenic EGAAMM Cc1nnc(SC(=Cc2ccc(Br)cc2)C(=O)[O-])[nH]1 ZINC000009349928 211071176 /nfs/dbraw/zinc/07/11/76/211071176.db2.gz CSKOBJIXIVDCHG-POHAHGRESA-N -1 1 340.202 3.093 50 0 EGAAMM Cc1nc(SC(=Cc2ccc(Br)cc2)C(=O)[O-])n[nH]1 ZINC000009349928 211071177 /nfs/dbraw/zinc/07/11/77/211071177.db2.gz CSKOBJIXIVDCHG-POHAHGRESA-N -1 1 340.202 3.093 50 0 EGAAMM CCNC(=O)c1cc(S(=O)(=O)[N-]c2c(C)cccc2C)ccc1C ZINC000009191884 211049706 /nfs/dbraw/zinc/04/97/06/211049706.db2.gz NCQCMEQUHMAPNG-UHFFFAOYSA-N -1 1 346.452 3.162 50 0 EGAAMM Cc1cc(=O)[n-]c(SCC(=O)c2ccc(Br)cc2)n1 ZINC000004920555 210324698 /nfs/dbraw/zinc/32/46/98/210324698.db2.gz MDSXJWITENPVOQ-UHFFFAOYSA-N -1 1 339.214 3.228 50 0 EGAAMM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)N1CCCC1 ZINC000004809494 210281337 /nfs/dbraw/zinc/28/13/37/210281337.db2.gz DKTAYOQYRBOQKE-UHFFFAOYSA-N -1 1 345.424 3.115 50 0 EGAAMM CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000002885060 452733936 /nfs/dbraw/zinc/73/39/36/452733936.db2.gz IGYOXTVEZBRSEU-UHFFFAOYSA-N -1 1 332.425 3.472 50 0 EGAAMM Cc1nnc(SC(=Cc2ccc(OCC(C)C)cc2)C(=O)[O-])[nH]1 ZINC000005955395 452912868 /nfs/dbraw/zinc/91/28/68/452912868.db2.gz LAZNPHVDWWVMMN-RIYZIHGNSA-N -1 1 333.413 3.366 50 0 EGAAMM Cc1nc(SC(=Cc2ccc(OCC(C)C)cc2)C(=O)[O-])n[nH]1 ZINC000005955395 452912876 /nfs/dbraw/zinc/91/28/76/452912876.db2.gz LAZNPHVDWWVMMN-RIYZIHGNSA-N -1 1 333.413 3.366 50 0 EGAAMM O=S(=O)([N-]c1cccc(F)c1)c1cccc(Br)c1 ZINC000007402307 453071774 /nfs/dbraw/zinc/07/17/74/453071774.db2.gz ISQUTTJIFBBXON-UHFFFAOYSA-N -1 1 330.178 3.389 50 0 EGAAMM Cc1ccccc1NC(=O)c1nc[n-]c1C(=O)Nc1ccc(F)cc1 ZINC000008559486 453214979 /nfs/dbraw/zinc/21/49/79/453214979.db2.gz ULAHSMGLVMBGIK-UHFFFAOYSA-N 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NRIJHHUAGAQRGH-UHFFFAOYSA-N -1 1 343.763 3.067 50 0 EGAAMM C[C@H](c1c([O-])[nH]c2ccccc2c1=O)[C@]1(C)CC[C@H](O)C(C)(C)O1 ZINC000005490150 452879184 /nfs/dbraw/zinc/87/91/84/452879184.db2.gz FNNBYKQCHDQXOO-WQBCIRTESA-N -1 1 331.412 3.046 50 0 biogenic,in-vitro EGAAMM C[C@H](c1c([O-])c2ccccc2[nH]c1=O)[C@]1(C)CC[C@H](O)C(C)(C)O1 ZINC000005490150 452879191 /nfs/dbraw/zinc/87/91/91/452879191.db2.gz FNNBYKQCHDQXOO-WQBCIRTESA-N -1 1 331.412 3.046 50 0 biogenic,in-vitro EGAAMM CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OCC)cc2)cc1 ZINC000005516117 452880449 /nfs/dbraw/zinc/88/04/49/452880449.db2.gz YEUKEABAYCXRDP-UHFFFAOYSA-N -1 1 349.408 3.063 50 0 EGAAMM COC(=O)c1sccc1S(=O)(=O)[N-]c1ccc(C)cc1Cl ZINC000006916767 453008880 /nfs/dbraw/zinc/00/88/80/453008880.db2.gz REEPQEJOKPMJTP-UHFFFAOYSA-N -1 1 345.829 3.297 50 0 EGAAMM COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000008715814 453225655 /nfs/dbraw/zinc/22/56/55/453225655.db2.gz CLNHEQDJZIJKOY-UHFFFAOYSA-N -1 1 349.408 3.318 50 0 EGAAMM Cc1cc(=O)[n-]c(SC(NC(=O)C(C)(C)C)=C(Cl)Cl)n1 ZINC000027986116 453821643 /nfs/dbraw/zinc/82/16/43/453821643.db2.gz DTBAXBIWZYROFE-UHFFFAOYSA-N -1 1 336.244 3.349 50 0 EGAAMM O=S(=O)([N-]c1ccc2nc([C@@H]3CCCO3)[nH]c2c1)c1cccs1 ZINC000044900459 454125636 /nfs/dbraw/zinc/12/56/36/454125636.db2.gz RGINNRPGSBHREF-ZDUSSCGKSA-N -1 1 349.437 3.277 50 0 EGAAMM O=C1C[C@H](c2ccc([O-])c(Cl)c2)c2c3nsnc3ccc2O1 ZINC000096232793 454310935 /nfs/dbraw/zinc/31/09/35/454310935.db2.gz KBUKJGYHACMGDC-MRVPVSSYSA-N -1 1 332.768 3.491 50 0 EGAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1O ZINC000004618402 210231993 /nfs/dbraw/zinc/23/19/93/210231993.db2.gz SHUHVXWOYIPMJK-UHFFFAOYSA-N -1 1 342.214 3.264 50 0 EGAAMM Cc1ccc([C@@H](C)CCN2CCCn3nc(CCC(=O)[O-])cc3C2)o1 ZINC000072433108 216227402 /nfs/dbraw/zinc/22/74/02/216227402.db2.gz PYJWXKRCHNXLMH-AWEZNQCLSA-N -1 1 345.443 3.201 50 0 EGAAMM CCOC(=O)C[C@H](c1ccccc1)c1c([O-])[nH]c2ccccc2c1=O ZINC000078496520 217063412 /nfs/dbraw/zinc/06/34/12/217063412.db2.gz 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