smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nn(CC(=O)[O-])c(C)c1-c1ccc([C@H](C)N2CCOCC2)cc1 ZINC000067459547 215149695 /nfs/dbraw/zinc/14/96/95/215149695.db2.gz KGWIRGZVTQRVDZ-AWEZNQCLSA-N -1 1 343.427 2.645 50 0 EFAAMM CN1C(=O)[C@]2(Cc3c(Cl)cccc3N3CCC[C@@H]32)C(=O)[N-]C1=S ZINC000008914193 282665443 /nfs/dbraw/zinc/66/54/43/282665443.db2.gz NGJCBLOKRJNUPG-WBMJQRKESA-N -1 1 349.843 2.565 50 0 EFAAMM CSc1ccc([C@@H]2CC(=O)Nc3nc(SC)[n-]c(=O)c32)cc1 ZINC000018067103 201992176 /nfs/dbraw/zinc/99/21/76/201992176.db2.gz YJRFNRUNJBPOOZ-JTQLQIEISA-N -1 1 333.438 2.688 50 0 EFAAMM O=S(=O)([N-]C1CC1)c1ccc(-c2nc(-c3cccc(F)c3)no2)o1 ZINC000038489275 202137239 /nfs/dbraw/zinc/13/72/39/202137239.db2.gz UUYHZYFQBWECCD-UHFFFAOYSA-N -1 1 349.343 2.576 50 0 EFAAMM O=C([N-]c1nnc([C@@H]2CCCO2)s1)c1noc2c1CCCCC2 ZINC000036367354 295981313 /nfs/dbraw/zinc/98/13/13/295981313.db2.gz HTZDSOXVSCAHDU-NSHDSACASA-N -1 1 334.401 2.899 50 0 EFAAMM CC(C)[N-]S(=O)(=O)c1ccc(-c2nc(-c3ccccc3)no2)o1 ZINC000036352962 202323119 /nfs/dbraw/zinc/32/31/19/202323119.db2.gz XZVLIBJGONUQLJ-UHFFFAOYSA-N -1 1 333.369 2.683 50 0 EFAAMM Cc1cc(=O)[n-]c(S[C@H](C)C(=O)NCc2cc3ccccc3o2)n1 ZINC000215187407 241111961 /nfs/dbraw/zinc/11/19/61/241111961.db2.gz LYKWPXNOPLMOGI-LLVKDONJSA-N -1 1 343.408 2.622 50 0 EFAAMM COCc1nc([C@H]2C[C@H](Nc3ncnc4sccc43)C2)cc(=O)[n-]1 ZINC000253535390 244009038 /nfs/dbraw/zinc/00/90/38/244009038.db2.gz OAQHCZNLOAXWHZ-MGCOHNPYSA-N -1 1 343.412 2.691 50 0 EFAAMM O=C(c1c([O-])ccc2ccccc21)N1CCO[C@H](C(F)(F)F)C1 ZINC000071746197 203104821 /nfs/dbraw/zinc/10/48/21/203104821.db2.gz WIYOJMMDYIWKBA-ZDUSSCGKSA-N -1 1 325.286 2.949 50 0 EFAAMM CN1CC2(CCN(C(=O)c3c([O-])ccc4ccccc43)CC2)OC1=O ZINC000072463389 203229911 /nfs/dbraw/zinc/22/99/11/203229911.db2.gz UVTOFKOZQXQBJR-UHFFFAOYSA-N -1 1 340.379 2.602 50 0 EFAAMM CCOC(=O)C[C@@H](c1c([O-])[nH]c2ccccc2c1=O)C(F)(F)F ZINC000072406147 203215363 /nfs/dbraw/zinc/21/53/63/203215363.db2.gz WKEPGAVWHYLHEQ-VIFPVBQESA-N -1 1 329.274 2.833 50 0 EFAAMM CCn1cc(CN2CCC(Oc3ccccc3F)(C(=O)[O-])CC2)cn1 ZINC000072411482 203217583 /nfs/dbraw/zinc/21/75/83/203217583.db2.gz VBOPTNCAWXCHEQ-UHFFFAOYSA-N -1 1 347.390 2.540 50 0 EFAAMM Cc1ccccc1N1CCN(C(=O)c2cc(Cl)ccc2[O-])CC1=O ZINC000077353803 203382736 /nfs/dbraw/zinc/38/27/36/203382736.db2.gz COVKOTONWHQVAF-UHFFFAOYSA-N -1 1 344.798 2.843 50 0 EFAAMM Cc1ccc(N2C(=O)[C@H]3C(c4ccccc4Cl)=NOC3=C2[O-])cc1 ZINC000101360681 204005185 /nfs/dbraw/zinc/00/51/85/204005185.db2.gz QYVBCYZCGXDUJA-GOEBONIOSA-N -1 1 340.766 2.941 50 0 EFAAMM O=C([O-])[C@H](Cc1ccccc1)n1c(=O)c2ccccc2[nH]c1=S ZINC000003344986 304171797 /nfs/dbraw/zinc/17/17/97/304171797.db2.gz VEPJYVUGUPXMQX-AWEZNQCLSA-N -1 1 326.377 2.927 50 0 EFAAMM COc1cc2c(cc1OC)CN(Cc1ccc(C(=O)[O-])cc1)CC2 ZINC000000201020 206209328 /nfs/dbraw/zinc/20/93/28/206209328.db2.gz OOVNDQXJKRGIFF-UHFFFAOYSA-N -1 1 327.380 2.960 50 0 EFAAMM CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(C)c2)cc1 ZINC000000470813 206241515 /nfs/dbraw/zinc/24/15/15/206241515.db2.gz SZRRJMNWDFDSQL-UHFFFAOYSA-N -1 1 349.408 2.981 50 0 EFAAMM CCc1cc(=O)[n-]c(SCC(=O)Nc2ccccc2OC(C)C)n1 ZINC000011903380 211264112 /nfs/dbraw/zinc/26/41/12/211264112.db2.gz DKUSBXZWXVSGBB-UHFFFAOYSA-N -1 1 347.440 2.850 50 0 EFAAMM O=C(c1nc2ccccc2c(=O)[n-]1)N1CCCC[C@@H]1c1nccs1 ZINC000177023069 296303006 /nfs/dbraw/zinc/30/30/06/296303006.db2.gz LYWHRZWSPXSYHL-CYBMUJFWSA-N -1 1 340.408 2.747 50 0 EFAAMM CCc1c(C)nc(-n2nc(-c3cccs3)cc2NC(C)=O)[n-]c1=O ZINC000011855034 207004745 /nfs/dbraw/zinc/00/47/45/207004745.db2.gz NSYUWSRGNYFEAF-UHFFFAOYSA-N -1 1 343.412 2.513 50 0 EFAAMM O=C([O-])[C@@H](C(=O)NCc1nc2ccc(F)cc2[nH]1)C1CCCCC1 ZINC000299795513 258099943 /nfs/dbraw/zinc/09/99/43/258099943.db2.gz LTOPTINIGSCNIU-OAHLLOKOSA-N -1 1 333.363 2.599 50 0 EFAAMM O=c1/c(=C/c2ccc([O-])c(Cl)c2)sc2nc3ccccc3n12 ZINC000000378476 296523108 /nfs/dbraw/zinc/52/31/08/296523108.db2.gz CUWLJYMJFWMFBS-ZSOIEALJSA-N -1 1 328.780 2.816 50 0 EFAAMM COc1cc2oc3c(c([O-])c-2c(=O)c1C)-c1ccc(O)cc1O[C@@H]3O ZINC000013378582 277396207 /nfs/dbraw/zinc/39/62/07/277396207.db2.gz SUWMBRRWYKHHDH-SFHVURJKSA-N -1 1 342.303 2.572 50 0 biogenic EFAAMM COc1cc2oc3c(c(=O)c2c([O-])c1C)-c1ccc(O)cc1O[C@@H]3O ZINC000013378582 277396210 /nfs/dbraw/zinc/39/62/10/277396210.db2.gz SUWMBRRWYKHHDH-SFHVURJKSA-N -1 1 342.303 2.572 50 0 biogenic EFAAMM COc1ccccc1[C@@H]1CC(=O)Nc2nc(-c3ccccc3)[n-]c(=O)c21 ZINC000008767524 278059994 /nfs/dbraw/zinc/05/99/94/278059994.db2.gz BTZMATMJQIFGTI-AWEZNQCLSA-N -1 1 347.374 2.920 50 0 EFAAMM Cc1nc2[n-]c(NC(=O)c3ccc(C(C)(C)C)cc3)nn2c(=O)c1C ZINC000018221963 279145009 /nfs/dbraw/zinc/14/50/09/279145009.db2.gz AHMAGEBUUZPXJL-UHFFFAOYSA-N -1 1 339.399 2.997 50 0 EFAAMM CC1=Nc2c(c(=O)[n-]n2C2CCOCC2)[C@H](c2ccnn2C)S1 ZINC000095475249 473211353 /nfs/dbraw/zinc/21/13/53/473211353.db2.gz CIYPBKXKRIUBRT-ZDUSSCGKSA-N -1 1 333.417 2.560 50 0 EFAAMM COC(=O)C[C@H](c1ccc(Br)s1)c1c(C)[n-][nH]c1=O ZINC000095475362 473211768 /nfs/dbraw/zinc/21/17/68/473211768.db2.gz RYFJXTMSRXKCCC-SSDOTTSWSA-N -1 1 345.218 2.943 50 0 EFAAMM CCc1nc(CN2C[C@@H]3c4ccccc4OC[C@]3(C(=O)[O-])C2)cs1 ZINC000095513271 473217673 /nfs/dbraw/zinc/21/76/73/473217673.db2.gz WONUCHUCKVISPP-RDTXWAMCSA-N -1 1 344.436 2.768 50 0 EFAAMM Cc1ccccc1[C@@H](C(=O)N(C)CC(=O)c1ccc([O-])cc1)N(C)C ZINC000095527302 473220870 /nfs/dbraw/zinc/22/08/70/473220870.db2.gz RIFNHZQHVVTOFB-IBGZPJMESA-N -1 1 340.423 2.645 50 0 EFAAMM O=C([O-])C1(Oc2cccc(F)c2)CCN(Cc2cccnc2)CC1 ZINC000082098548 473288156 /nfs/dbraw/zinc/28/81/56/473288156.db2.gz ULVDNVHKMZIJOU-UHFFFAOYSA-N -1 1 330.359 2.719 50 0 EFAAMM COc1ccccc1OC1(C(=O)[O-])CCN(Cc2cccnc2)CC1 ZINC000082136761 473294418 /nfs/dbraw/zinc/29/44/18/473294418.db2.gz XUHXLTBQPCCCRV-UHFFFAOYSA-N -1 1 342.395 2.588 50 0 EFAAMM COC(=O)C[C@@H](c1ccco1)c1c(Cc2ccccc2)[n-][nH]c1=O ZINC000096231001 473360986 /nfs/dbraw/zinc/36/09/86/473360986.db2.gz FMCABVUIIFRCDF-ZDUSSCGKSA-N -1 1 326.352 2.994 50 0 EFAAMM CSc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)cc1 ZINC000000106913 471324329 /nfs/dbraw/zinc/32/43/29/471324329.db2.gz RUXUHNCBMKUZON-UHFFFAOYSA-N -1 1 337.422 2.981 50 0 EFAAMM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc([C@@H]2CNC(=O)C2)cc1 ZINC000000116833 471325106 /nfs/dbraw/zinc/32/51/06/471325106.db2.gz GLQDIIIJGWGVIN-HNNXBMFYSA-N -1 1 344.436 2.708 50 0 EFAAMM Cn1cnnc1-c1cccc([N-]S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000000194862 471333445 /nfs/dbraw/zinc/33/34/45/471333445.db2.gz CFZRSYLLORHFFS-UHFFFAOYSA-N -1 1 348.815 2.936 50 0 EFAAMM O=C(c1ccc(F)cc1)N1C(=S)[N-]C(=O)C1=Cc1cccnc1 ZINC000000208273 471335844 /nfs/dbraw/zinc/33/58/44/471335844.db2.gz GXUAWGAWHMLSQL-MDWZMJQESA-N -1 1 327.340 2.959 50 0 EFAAMM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(F)cc2F)c1 ZINC000000249016 471339990 /nfs/dbraw/zinc/33/99/90/471339990.db2.gz MNYYTEONTQOGJE-UHFFFAOYSA-N -1 1 329.324 2.783 50 0 EFAAMM CCCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(N)cc2O)cc1 ZINC000000395046 471355035 /nfs/dbraw/zinc/35/50/35/471355035.db2.gz GQOCBJNKHZJUGH-UHFFFAOYSA-N -1 1 349.412 2.514 50 0 EFAAMM O=C(Nc1ccccc1O)c1c([O-])n2c3c(cccc3c1=O)CCC2 ZINC000001317874 471385027 /nfs/dbraw/zinc/38/50/27/471385027.db2.gz UUMOGUWGCJPSOM-UHFFFAOYSA-N -1 1 336.347 2.611 50 0 EFAAMM Cc1ccc(NC(=O)c2c([O-])n3c4c(cccc4c2=O)CCC3)nc1 ZINC000001303182 471385301 /nfs/dbraw/zinc/38/53/01/471385301.db2.gz QVYWGCQFLHXWCF-UHFFFAOYSA-N -1 1 335.363 2.609 50 0 EFAAMM COC(=O)[C@@H]([N-]S(=O)(=O)c1ccccc1Cl)c1ccccc1 ZINC000001393202 471388541 /nfs/dbraw/zinc/38/85/41/471388541.db2.gz KFKDKDBUQRVQTP-AWEZNQCLSA-N -1 1 339.800 2.533 50 0 EFAAMM COc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)cc1 ZINC000003205290 471435964 /nfs/dbraw/zinc/43/59/64/471435964.db2.gz DRZUKKVFQKGWOJ-UHFFFAOYSA-N -1 1 341.772 2.848 50 0 EFAAMM O=C([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)c1 ZINC000003222764 471436201 /nfs/dbraw/zinc/43/62/01/471436201.db2.gz ZNLCUHPLAHASPH-UHFFFAOYSA-N -1 1 329.736 2.978 50 0 EFAAMM Cc1cc(OCc2nn[n-]n2)c2c(c1)oc(=O)cc2-c1ccccc1 ZINC000004282951 471462993 /nfs/dbraw/zinc/46/29/93/471462993.db2.gz COQPOMVJMAVXCJ-UHFFFAOYSA-N -1 1 334.335 2.861 50 0 EFAAMM CC[C@H](Sc1nc(OC)cc(=O)[n-]1)C(=O)N[C@H](C)c1ccccc1 ZINC000004632363 471471138 /nfs/dbraw/zinc/47/11/38/471471138.db2.gz XQKBSNWLMKKCFF-YPMHNXCESA-N -1 1 347.440 2.527 50 0 EFAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)cc1C(N)=O ZINC000004778342 471475249 /nfs/dbraw/zinc/47/52/49/471475249.db2.gz HNIBOWNTXUDKAY-UHFFFAOYSA-N -1 1 342.779 2.687 50 0 EFAAMM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NC3CC3)ccc2C)cc1 ZINC000004809464 471475382 /nfs/dbraw/zinc/47/53/82/471475382.db2.gz HGWKBRCYNHUCJL-UHFFFAOYSA-N -1 1 344.436 2.996 50 0 EFAAMM CC(=O)N1CCc2ccc(S(=O)(=O)[N-]c3ccccc3C)cc21 ZINC000004884956 471478239 /nfs/dbraw/zinc/47/82/39/471478239.db2.gz AYUARERNXOVYLA-UHFFFAOYSA-N -1 1 330.409 2.705 50 0 EFAAMM CC(=O)N1CCCc2cc([N-]S(=O)(=O)c3cccc(F)c3)ccc21 ZINC000005328996 471499807 /nfs/dbraw/zinc/49/98/07/471499807.db2.gz FNMZDHXINVHPOB-UHFFFAOYSA-N -1 1 348.399 2.926 50 0 EFAAMM Cc1c(CC(=O)NC2CCCCC2)c(=O)oc2cc(O)cc([O-])c12 ZINC000005345499 471501655 /nfs/dbraw/zinc/50/16/55/471501655.db2.gz DQFJPIKOALDYLW-UHFFFAOYSA-N -1 1 331.368 2.504 50 0 EFAAMM CCOc1cc(C=C(Sc2nc(C)n[nH]2)C(=O)[O-])ccc1OC ZINC000005906175 471525737 /nfs/dbraw/zinc/52/57/37/471525737.db2.gz ZYOWJENWAULGPS-JYRVWZFOSA-N -1 1 335.385 2.738 50 0 EFAAMM CCOc1cc(C=C(Sc2n[nH]c(C)n2)C(=O)[O-])ccc1OC ZINC000005906175 471525741 /nfs/dbraw/zinc/52/57/41/471525741.db2.gz ZYOWJENWAULGPS-JYRVWZFOSA-N -1 1 335.385 2.738 50 0 EFAAMM COc1ccccc1NS(=O)(=O)c1ccc2oc(=S)[n-]c2c1 ZINC000006182121 471534426 /nfs/dbraw/zinc/53/44/26/471534426.db2.gz QLTWQWGKTTVMNC-UHFFFAOYSA-N -1 1 336.394 2.926 50 0 EFAAMM CN(C)C(=O)COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000006520161 471548562 /nfs/dbraw/zinc/54/85/62/471548562.db2.gz ZBLJMQZGHSVIGI-UHFFFAOYSA-N -1 1 339.347 2.633 50 0 biogenic EFAAMM CN(C)C(=O)COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000006520161 471548564 /nfs/dbraw/zinc/54/85/64/471548564.db2.gz ZBLJMQZGHSVIGI-UHFFFAOYSA-N -1 1 339.347 2.633 50 0 biogenic EFAAMM Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)NCCc1ccsc1 ZINC000006759233 471567218 /nfs/dbraw/zinc/56/72/18/471567218.db2.gz NEXAJYGWCXDETM-UHFFFAOYSA-N -1 1 343.404 2.770 50 0 EFAAMM Cc1cc(NC(=O)C=Cc2ccccc2)n(-c2nc(C)c(C)c(=O)[n-]2)n1 ZINC000007421145 471613634 /nfs/dbraw/zinc/61/36/34/471613634.db2.gz SQHDWRVONSBGNN-MDZDMXLPSA-N -1 1 349.394 2.533 50 0 EFAAMM O=C1C[C@@H](c2cccc(O)c2)c2c(=O)[n-]c(-c3ccccc3)nc2N1 ZINC000008770250 471704740 /nfs/dbraw/zinc/70/47/40/471704740.db2.gz RKVHDBQRYXYSKO-AWEZNQCLSA-N -1 1 333.347 2.617 50 0 EFAAMM O=C(CSc1nc2c(c(=O)[n-]1)CCCC2)Nc1ccccc1F ZINC000008844233 471706367 /nfs/dbraw/zinc/70/63/67/471706367.db2.gz MKCNPTHKVJCHDU-UHFFFAOYSA-N -1 1 333.388 2.519 50 0 EFAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N(C)C)cc2C)cc1 ZINC000010333830 471733132 /nfs/dbraw/zinc/73/31/32/471733132.db2.gz JYYARHIODDQJQI-UHFFFAOYSA-N -1 1 332.425 2.806 50 0 EFAAMM CCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2)c(C)c1 ZINC000010357915 471735079 /nfs/dbraw/zinc/73/50/79/471735079.db2.gz SRVWXFPAWRIZJX-UHFFFAOYSA-N -1 1 332.425 2.854 50 0 EFAAMM COC(=O)c1ccc(CSc2nc3c(c(=O)[n-]2)CCCC3)cc1 ZINC000011903567 471761071 /nfs/dbraw/zinc/76/10/71/471761071.db2.gz WWPDJIUMWGAFTL-UHFFFAOYSA-N -1 1 330.409 2.728 50 0 EFAAMM Cc1ccc(C)c(NC(=O)[C@H](C)Sc2nc3c(c(=O)[n-]2)CCC3)c1 ZINC000011902949 471761699 /nfs/dbraw/zinc/76/16/99/471761699.db2.gz PMSFBKSQSHIJOY-LBPRGKRZSA-N -1 1 343.452 2.995 50 0 EFAAMM O=C(CSc1nc(O)cc(=O)[n-]1)Nc1ccc(Cl)cc1Cl ZINC000013324104 471826403 /nfs/dbraw/zinc/82/64/03/471826403.db2.gz IFCFPPDUQYJZCD-UHFFFAOYSA-N -1 1 346.195 2.925 50 0 EFAAMM COc1cc2oc3c(c([O-])c-2c(=O)c1C)-c1ccc(O)cc1O[C@H]3O ZINC000013378581 471827573 /nfs/dbraw/zinc/82/75/73/471827573.db2.gz SUWMBRRWYKHHDH-GOSISDBHSA-N -1 1 342.303 2.572 50 0 biogenic EFAAMM COc1cc2oc3c(c(=O)c2c([O-])c1C)-c1ccc(O)cc1O[C@H]3O ZINC000013378581 471827578 /nfs/dbraw/zinc/82/75/78/471827578.db2.gz SUWMBRRWYKHHDH-GOSISDBHSA-N -1 1 342.303 2.572 50 0 biogenic EFAAMM O=C(C1CC1)N1CCc2ccc([N-]S(=O)(=O)c3ccccc3)cc21 ZINC000013696947 471839169 /nfs/dbraw/zinc/83/91/69/471839169.db2.gz FHDQVZFXGXIUEB-UHFFFAOYSA-N -1 1 342.420 2.787 50 0 EFAAMM CCOc1ccc2ccc(OCC)c(/C=C3\NC(=S)[N-]C3=O)c2c1 ZINC000013800079 471844656 /nfs/dbraw/zinc/84/46/56/471844656.db2.gz OYZHQPVWHAVHLG-GDNBJRDFSA-N -1 1 342.420 2.982 50 0 EFAAMM CCCc1cc(=O)[n-]c(SCC(=O)Nc2cccc(C(C)=O)c2)n1 ZINC000018037216 471967960 /nfs/dbraw/zinc/96/79/60/471967960.db2.gz KADQTMGTZTVOJS-UHFFFAOYSA-N -1 1 345.424 2.656 50 0 EFAAMM Cc1cccc(NC(=O)CSc2nc3c(c(=O)[n-]2)CCC3)c1C ZINC000018207375 471972728 /nfs/dbraw/zinc/97/27/28/471972728.db2.gz DKSJONSKLPMTKS-UHFFFAOYSA-N -1 1 329.425 2.606 50 0 EFAAMM CCCCn1c(=O)[nH]c([O-])c(Cc2ccc(Cl)cc2Cl)c1=O ZINC000018220049 471973261 /nfs/dbraw/zinc/97/32/61/471973261.db2.gz SWFCLVJRKSMHOP-UHFFFAOYSA-N -1 1 343.210 2.940 50 0 EFAAMM CCCc1cc(=O)[n-]c(SCC(=O)Nc2ccc(OCC)cc2)n1 ZINC000018323290 471974835 /nfs/dbraw/zinc/97/48/35/471974835.db2.gz JUMQOQIAECZRLC-UHFFFAOYSA-N -1 1 347.440 2.852 50 0 EFAAMM CCOc1ccc2[n-]cc(C(=O)c3ccc4c(c3)OCO4)c(=O)c2c1 ZINC000067340930 472020983 /nfs/dbraw/zinc/02/09/83/472020983.db2.gz MWJPKKFFJPMHIL-UHFFFAOYSA-N -1 1 337.331 2.887 50 0 EFAAMM CCC[C@@H](C)c1nnc([N-]C(=O)c2cc(OC)nc(OC)n2)s1 ZINC000055053202 472135921 /nfs/dbraw/zinc/13/59/21/472135921.db2.gz RKRRBHFFNDANPQ-MRVPVSSYSA-N -1 1 337.405 2.501 50 0 EFAAMM O=C([O-])c1ccccc1CN(Cc1ccccn1)C[C@H]1CCCO1 ZINC000055270903 472161174 /nfs/dbraw/zinc/16/11/74/472161174.db2.gz UVVPWOQLPKMWOW-QGZVFWFLSA-N -1 1 326.396 2.961 50 0 EFAAMM Cc1cc(CN2CCC(Oc3ccc(C)cc3)(C(=O)[O-])CC2)on1 ZINC000085479419 472254314 /nfs/dbraw/zinc/25/43/14/472254314.db2.gz BHOMLDWDTIGAQD-UHFFFAOYSA-N -1 1 330.384 2.790 50 0 EFAAMM Cc1nn2c([n-]1)nc(CN1CCCCC[C@@H]1c1ccco1)cc2=O ZINC000077385237 472516403 /nfs/dbraw/zinc/51/64/03/472516403.db2.gz OHSHQTFJPVAQNO-CQSZACIVSA-N -1 1 327.388 2.849 50 0 EFAAMM CCC[C@@]1(CO)CCCN(C(=O)Cc2ccc([O-])c(Cl)c2)C1 ZINC000091876425 472820106 /nfs/dbraw/zinc/82/01/06/472820106.db2.gz QVIXEFMUFVILKG-QGZVFWFLSA-N -1 1 325.836 2.989 50 0 EFAAMM COCc1cc(CN(C)[C@H](C(=O)[O-])c2ccccc2SC)n[nH]1 ZINC000095363225 473190713 /nfs/dbraw/zinc/19/07/13/473190713.db2.gz XLMRWPBNLKJHIK-HNNXBMFYSA-N -1 1 335.429 2.536 50 0 EFAAMM COc1ccc(F)c([C@H](C(=O)[O-])N(C)Cc2cc(C3CC3)[nH]n2)c1 ZINC000095386596 473194081 /nfs/dbraw/zinc/19/40/81/473194081.db2.gz SWEYHEYUWUXNCK-MRXNPFEDSA-N -1 1 333.363 2.693 50 0 EFAAMM O=C(Cc1ccc([O-])c(Cl)c1)N1CCO[C@@H](c2cccnc2)C1 ZINC000221264130 474159804 /nfs/dbraw/zinc/15/98/04/474159804.db2.gz JGTWGYHRDYNGHK-MRXNPFEDSA-N -1 1 332.787 2.583 50 0 EFAAMM O=C(CN1CCC(c2ccccc2)CC1)N[C@H]1CC[C@@H](C(=O)[O-])CC1 ZINC000244723479 474565069 /nfs/dbraw/zinc/56/50/69/474565069.db2.gz MCJNHRHKIHLSKW-HDICACEKSA-N -1 1 344.455 2.626 50 0 EFAAMM Cc1cc(C)n(-c2nc(C=Cc3cn(C(C)(C)C)nn3)cc(=O)[n-]2)n1 ZINC000585135856 479295649 /nfs/dbraw/zinc/29/56/49/479295649.db2.gz GIMWPHPUGUHOFA-VOTSOKGWSA-N -1 1 339.403 2.502 50 0 EFAAMM Cc1cc(N2C[C@@H]3COCC[C@]3(C(=O)[O-])C2)c2cc(F)ccc2n1 ZINC001772701111 1249283724 /nfs/dbraw/zinc/28/37/24/1249283724.db2.gz HWFCUELDLYOVSV-XIKOKIGWSA-N -1 1 330.359 2.610 50 0 EFAAMM Cc1ccc(OCCCN(C)Cc2cnc(C(=O)[O-])cn2)c(C)c1 ZINC001772707355 1249291737 /nfs/dbraw/zinc/29/17/37/1249291737.db2.gz YKZVGLXPUCLYRP-UHFFFAOYSA-N -1 1 329.400 2.693 50 0 EFAAMM Cc1cc(C(F)(F)F)nc(CNC(=O)c2c([O-])cccc2F)n1 ZINC001772710143 1249298889 /nfs/dbraw/zinc/29/88/89/1249298889.db2.gz RMGQESHEUNLGPE-UHFFFAOYSA-N -1 1 329.253 2.579 50 0 EFAAMM CCCc1nc(C(=O)Nc2ccc(Oc3nnn[n-]3)cc2)cs1 ZINC000952983488 1284980442 /nfs/dbraw/zinc/98/04/42/1284980442.db2.gz GBDKXVOVZQFRNM-UHFFFAOYSA-N -1 1 330.373 2.653 50 0 EFAAMM CCCc1nc(C(=O)Nc2ccc(Oc3nn[n-]n3)cc2)cs1 ZINC000952983488 1284980451 /nfs/dbraw/zinc/98/04/51/1284980451.db2.gz GBDKXVOVZQFRNM-UHFFFAOYSA-N -1 1 330.373 2.653 50 0 EFAAMM Cc1csc([C@@H](C)NC(=O)c2cnc(-c3cccnc3)[n-]c2=O)n1 ZINC000091593831 1290275856 /nfs/dbraw/zinc/27/58/56/1290275856.db2.gz NDIHSRDTASMTED-SNVBAGLBSA-N -1 1 341.396 2.500 50 0 EFAAMM Cc1cc(=O)[n-]c(S[C@H](C)c2ncnn2Cc2ccccc2C)n1 ZINC000091645500 1290324657 /nfs/dbraw/zinc/32/46/57/1290324657.db2.gz GPEZKWCTJXQRFS-CYBMUJFWSA-N -1 1 341.440 2.880 50 0 EFAAMM CC[C@H](CO)N(Cc1ccccn1)C(=O)Cc1ccc([O-])c(Cl)c1 ZINC001506417469 1405759584 /nfs/dbraw/zinc/75/95/84/1405759584.db2.gz JSEDNGVJKPDVBN-OAHLLOKOSA-N -1 1 348.830 2.783 50 0 EFAAMM CN(Cc1nc(=O)c2sccc2[n-]1)C1CSCCSC1 ZINC001506425568 1405763095 /nfs/dbraw/zinc/76/30/95/1405763095.db2.gz PPYSDUDKUWATNC-UHFFFAOYSA-N -1 1 327.500 2.677 50 0 EFAAMM Cc1sc2ccccc2c1C[N@H+]1C[C@@]2(C(=O)[O-])C[C@@]2(C(=O)[O-])C1 ZINC001704315938 1417905722 /nfs/dbraw/zinc/90/57/22/1417905722.db2.gz RXHGBVOJEBMXIX-CALCHBBNSA-N -1 1 331.393 2.571 50 0 EFAAMM COc1ccc(NC(=O)[C@@H](C(C)C)n2cccc2)cc1-c1nnn[n-]1 ZINC000263587297 1423370700 /nfs/dbraw/zinc/37/07/00/1423370700.db2.gz FHJXTWYDLNRASH-OAHLLOKOSA-N -1 1 340.387 2.513 50 0 EFAAMM CN(Cc1cccc2ncccc12)C(=O)c1ccccc1-c1nnn[n-]1 ZINC000072426817 1423467546 /nfs/dbraw/zinc/46/75/46/1423467546.db2.gz GNRHGLGZZKHQTP-UHFFFAOYSA-N -1 1 344.378 2.687 50 0 EFAAMM COc1ccc(-c2c(C)nn(-c3nnn[n-]3)c2C)c2ccc(C)nc12 ZINC000067677150 1423796249 /nfs/dbraw/zinc/79/62/49/1423796249.db2.gz QYMOHASPCLHXKV-UHFFFAOYSA-N -1 1 335.371 2.534 50 0 EFAAMM CCc1ccc(-c2nccn2-c2ccc(Oc3nnn[n-]3)cc2)nc1 ZINC000072144674 1424738578 /nfs/dbraw/zinc/73/85/78/1424738578.db2.gz DZXGGHJNVWEADM-UHFFFAOYSA-N -1 1 333.355 2.802 50 0 EFAAMM Cc1cc(C(=O)NCCCc2nnn[n-]2)sc1-c1ccccc1 ZINC000426683918 1446906293 /nfs/dbraw/zinc/90/62/93/1446906293.db2.gz QBUDQTUZSZOAQS-UHFFFAOYSA-N -1 1 327.413 2.599 50 0 EFAAMM CN(Cc1cc(C(C)(C)C)n[nH]1)Cc1cccc(-c2nnn[n-]2)c1 ZINC000215565043 1449838930 /nfs/dbraw/zinc/83/89/30/1449838930.db2.gz ZLGPPIVQNQREAW-UHFFFAOYSA-N -1 1 325.420 2.519 50 0 EFAAMM Cc1c2ccc([O-])cc2oc(=O)c1CCC(=O)NCc1ccco1 ZINC000004743299 210266882 /nfs/dbraw/zinc/26/68/82/210266882.db2.gz CRDZJXCAHLUXBV-UHFFFAOYSA-N -1 1 327.336 2.649 50 0 EFAAMM Cc1nc2n(n1)-c1nnc([S-])n1-c1sc3c(c1-2)C[C@@H](C)CC3 ZINC000005477790 282096726 /nfs/dbraw/zinc/09/67/26/282096726.db2.gz PZMSRZIPGVAATC-LURJTMIESA-N -1 1 330.442 2.612 50 0 EFAAMM COc1ccc(-n2c([C@@H](O)c3ccccc3)n[n-]c2=S)cc1OC ZINC000004710027 210255711 /nfs/dbraw/zinc/25/57/11/210255711.db2.gz KLMDHNPVYOICGS-HNNXBMFYSA-N -1 1 343.408 2.655 50 0 EFAAMM COc1cc(=O)c2c([O-])c(O)c([C@H]3CC=C(OC)C(=O)C3)oc-2c1 ZINC000100057276 219089888 /nfs/dbraw/zinc/08/98/88/219089888.db2.gz OIZRJFXNIACEIR-QMMMGPOBSA-N -1 1 332.308 2.672 50 0 EFAAMM Cc1[nH]c(=O)[n-]c(=S)c1C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000004473068 210196256 /nfs/dbraw/zinc/19/62/56/210196256.db2.gz GUDKTWQGSYUHEI-UHFFFAOYSA-N -1 1 330.196 2.926 50 0 EFAAMM COC(=O)C1=C(C)Nc2nc(SC)[n-]c(=O)c2[C@H]1c1cccs1 ZINC000100821678 219108161 /nfs/dbraw/zinc/10/81/61/219108161.db2.gz MCTHCLVBRUGUHV-JTQLQIEISA-N -1 1 349.437 2.558 50 0 EFAAMM Cc1cccc([N-]S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CC3)c1 ZINC000004270400 210157223 /nfs/dbraw/zinc/15/72/23/210157223.db2.gz JTJVTBBMRVRIOT-UHFFFAOYSA-N -1 1 342.420 2.631 50 0 EFAAMM CCCn1nc(C(=O)[O-])c2c1CC[C@H](N(C)Cc1csc(C)n1)C2 ZINC000067473449 215151682 /nfs/dbraw/zinc/15/16/82/215151682.db2.gz UEYLFBSQSIWAFB-ZDUSSCGKSA-N -1 1 348.472 2.746 50 0 EFAAMM COc1ccccc1[N-]S(=O)(=O)c1ccc(-n2cccn2)cc1 ZINC000036357282 213088891 /nfs/dbraw/zinc/08/88/91/213088891.db2.gz LHLFMBWUHOTRDI-UHFFFAOYSA-N -1 1 329.381 2.682 50 0 EFAAMM CC(C)Cc1cc(C2N=NC(=S)N2c2ccc(C(=O)[O-])cc2)[nH]n1 ZINC000035324141 213022216 /nfs/dbraw/zinc/02/22/16/213022216.db2.gz CXGMMQORWLUHFQ-UHFFFAOYSA-N -1 1 343.412 2.843 50 0 EFAAMM O=S(=O)([N-]Cc1cnn2ccccc12)c1cc2ccccc2o1 ZINC000072146640 216034371 /nfs/dbraw/zinc/03/43/71/216034371.db2.gz WYXOPYKXZCDNLC-UHFFFAOYSA-N -1 1 327.365 2.559 50 0 EFAAMM O=C([O-])c1ccccc1[C@@H]1CCN(C(=O)c2cc(C3CC3)[nH]n2)C1 ZINC000072164403 216053019 /nfs/dbraw/zinc/05/30/19/216053019.db2.gz UVWSXUCUPCXVQE-GFCCVEGCSA-N -1 1 325.368 2.615 50 0 EFAAMM O=C([O-])[C@@H]1c2[nH]cnc2CCN1Cc1cccc(-c2ccccn2)c1 ZINC000072419431 216207678 /nfs/dbraw/zinc/20/76/78/216207678.db2.gz IXWZZQWOHVBCPS-SFHVURJKSA-N -1 1 334.379 2.656 50 0 EFAAMM O=C(c1ncccc1[O-])N1CCC[C@H]1c1nc2cc(F)ccc2[nH]1 ZINC000072425972 216216204 /nfs/dbraw/zinc/21/62/04/216216204.db2.gz DMEJDPQIASLVDU-ZDUSSCGKSA-N -1 1 326.331 2.780 50 0 EFAAMM Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2NC(=S)[N-]C2=O)o1 ZINC000000047031 209389155 /nfs/dbraw/zinc/38/91/55/209389155.db2.gz ZAIFRNSFKYGRFI-KPKJPENVSA-N -1 1 329.337 2.920 50 0 EFAAMM O=C([O-])[C@H]1Cc2ccccc2CN1Cc1cnc(-c2ccccn2)nc1 ZINC000216100200 241163872 /nfs/dbraw/zinc/16/38/72/241163872.db2.gz VNKGXTVRUGKWKR-GOSISDBHSA-N -1 1 346.390 2.550 50 0 EFAAMM CCOc1cc(CN2CCC(F)CC2)ccc1O[C@@H](C)C(=O)[O-] ZINC000216329207 241183431 /nfs/dbraw/zinc/18/34/31/241183431.db2.gz NCTGLWJICBZTPC-LBPRGKRZSA-N -1 1 325.380 2.871 50 0 EFAAMM O=C([O-])[C@H](c1c[nH]c2ccc(Cl)cc21)[N@H+]1CCC[C@@H](C(=O)[O-])C1 ZINC000226934522 242119478 /nfs/dbraw/zinc/11/94/78/242119478.db2.gz FSSMDRHHFAUHAH-OTYXRUKQSA-N -1 1 336.775 2.744 50 0 EFAAMM COCc1nc([C@H]2C[C@H](Nc3ncnc4ccsc43)C2)cc(=O)[n-]1 ZINC000253535933 244012818 /nfs/dbraw/zinc/01/28/18/244012818.db2.gz YCYQADAKJYDEEK-MGCOHNPYSA-N -1 1 343.412 2.691 50 0 EFAAMM O=C(NC[C@H]1CCCO1)c1ccc(NC(=O)c2ccccc2[O-])cc1 ZINC000020436711 212128892 /nfs/dbraw/zinc/12/88/92/212128892.db2.gz MPVRSBTUTMJOKL-OAHLLOKOSA-N -1 1 340.379 2.553 50 0 EFAAMM O=C(NC[C@@H]1CCCO1)c1ccc(NC(=O)c2ccccc2[O-])cc1 ZINC000020436708 212128969 /nfs/dbraw/zinc/12/89/69/212128969.db2.gz MPVRSBTUTMJOKL-HNNXBMFYSA-N -1 1 340.379 2.553 50 0 EFAAMM Cc1ccsc1[C@@H](CNC(=O)c1c(C)[nH]c(C(=O)[O-])c1C)N(C)C ZINC000426489473 247287412 /nfs/dbraw/zinc/28/74/12/247287412.db2.gz CHPUHNTUYFDDNS-GFCCVEGCSA-N -1 1 349.456 2.732 50 0 EFAAMM CC(C)C[C@H](CC(=O)[O-])NC(=O)N(C)Cc1ccc2c(c1)CN(C)C2 ZINC000426511914 247290508 /nfs/dbraw/zinc/29/05/08/247290508.db2.gz ACJGNIJGPQGJMS-QGZVFWFLSA-N -1 1 347.459 2.663 50 0 EFAAMM Cc1nnc([N-]C(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)s1 ZINC000011916801 211270300 /nfs/dbraw/zinc/27/03/00/211270300.db2.gz JNOYONVMRXPEMT-UHFFFAOYSA-N -1 1 344.352 2.525 50 0 EFAAMM CCc1ccc(NC(=O)[C@@H](C)Sc2nc3c(c(=O)[n-]2)CCC3)cc1 ZINC000011902954 211265150 /nfs/dbraw/zinc/26/51/50/211265150.db2.gz BCWZCOFCKBIDBE-LLVKDONJSA-N -1 1 343.452 2.940 50 0 EFAAMM O=C(c1ncccc1[O-])N1CCC(c2nccn2CC2CCC2)CC1 ZINC000091736479 218056187 /nfs/dbraw/zinc/05/61/87/218056187.db2.gz JMFOHXKGYLELQG-UHFFFAOYSA-N -1 1 340.427 2.804 50 0 EFAAMM O=C(NCc1cccc(Cl)c1)c1cnc(-c2ccccn2)[n-]c1=O ZINC000091876526 218082428 /nfs/dbraw/zinc/08/24/28/218082428.db2.gz CFIRDIVODZJPSY-UHFFFAOYSA-N -1 1 340.770 2.828 50 0 EFAAMM Cc1ccc(CCNC(=O)c2cnc(-c3cccnc3)[n-]c2=O)s1 ZINC000091965583 218095733 /nfs/dbraw/zinc/09/57/33/218095733.db2.gz KYVZKCBXKHDSRJ-UHFFFAOYSA-N -1 1 340.408 2.587 50 0 EFAAMM CCC(=O)N1CCc2ccc([N-]S(=O)(=O)c3ccccc3)cc2C1 ZINC000008976971 211025421 /nfs/dbraw/zinc/02/54/21/211025421.db2.gz GMWJHAVMELTOGH-UHFFFAOYSA-N -1 1 344.436 2.782 50 0 EFAAMM COCCOC1CCN([C@H](C(=O)[O-])c2ccc(F)c(Cl)c2)CC1 ZINC000095389304 218320489 /nfs/dbraw/zinc/32/04/89/218320489.db2.gz UHFSGCXYTAVRAO-HNNXBMFYSA-N -1 1 345.798 2.732 50 0 EFAAMM C[C@H](Oc1ccc(CN2CCC(C)(CO)CC2)cc1Cl)C(=O)[O-] ZINC000215184287 299567061 /nfs/dbraw/zinc/56/70/61/299567061.db2.gz QNNVWRIUBVJSDS-LBPRGKRZSA-N -1 1 341.835 2.786 50 0 EFAAMM COc1ccccc1NC(=O)c1cc2cccc(OC)c2o/c1=N\[O-] ZINC000005045808 210373293 /nfs/dbraw/zinc/37/32/93/210373293.db2.gz UEKXPLVONPXZFK-ZZEZOPTASA-N -1 1 340.335 2.992 50 0 EFAAMM CC[C@H](C)[C@@H](NC(=O)Cc1c(C)n[nH]c1-c1ccc(F)cc1)C(=O)[O-] ZINC000334160836 258016490 /nfs/dbraw/zinc/01/64/90/258016490.db2.gz NJBVEHFDIDGBRB-MGPLVRAMSA-N -1 1 347.390 2.682 50 0 EFAAMM CC[C@@H](C)[C@@H](NC(=O)Cc1c(C)n[nH]c1-c1ccc(F)cc1)C(=O)[O-] ZINC000334160838 258016814 /nfs/dbraw/zinc/01/68/14/258016814.db2.gz NJBVEHFDIDGBRB-QLJPJBMISA-N -1 1 347.390 2.682 50 0 EFAAMM COc1ccc([C@@H]2N[C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1O ZINC000000187765 286364766 /nfs/dbraw/zinc/36/47/66/286364766.db2.gz JRZJFINUEMXOPS-YOEHRIQHSA-N -1 1 338.363 2.570 50 0 biogenic EFAAMM CC[C@H](NC(=O)c1cnc(-c2cccnc2)[n-]c1=O)c1cc(C)ccn1 ZINC000096150091 473314268 /nfs/dbraw/zinc/31/42/68/473314268.db2.gz SKZNYZSUXUEZGW-HNNXBMFYSA-N -1 1 349.394 2.829 50 0 EFAAMM Cn1c(=O)oc2cc(S(=O)(=O)[N-]c3cccc(Cl)c3)ccc21 ZINC000000202241 471334620 /nfs/dbraw/zinc/33/46/20/471334620.db2.gz HJVMVBHZANZASR-UHFFFAOYSA-N -1 1 338.772 2.586 50 0 biogenic EFAAMM COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(SC)cc2)cc1 ZINC000000571548 471373027 /nfs/dbraw/zinc/37/30/27/471373027.db2.gz ANKLFTUONHBJJV-UHFFFAOYSA-N -1 1 337.422 2.996 50 0 EFAAMM CCn1c(CCn2nc(C)c(Br)c2C)n[n-]c1=S ZINC000002573485 471411819 /nfs/dbraw/zinc/41/18/19/471411819.db2.gz MOKFPAIKVWJYQI-UHFFFAOYSA-N -1 1 330.255 2.779 50 0 EFAAMM COc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1C(=O)[O-] ZINC000003849025 471455430 /nfs/dbraw/zinc/45/54/30/471455430.db2.gz JJMTYWODYMZECG-UHFFFAOYSA-N -1 1 341.772 2.848 50 0 EFAAMM Cc1cccc(C(=O)Oc2ccc(/C=C3/NC(=S)[N-]C3=O)cc2)c1 ZINC000005201290 471491797 /nfs/dbraw/zinc/49/17/97/471491797.db2.gz JYOPSSTWRQPDAT-XNTDXEJSSA-N -1 1 338.388 2.559 50 0 EFAAMM Cc1c(CC(=O)NC2CCCCCC2)c(=O)oc2cc(O)cc([O-])c12 ZINC000005348429 471501530 /nfs/dbraw/zinc/50/15/30/471501530.db2.gz YILMQHQTQCIGLG-UHFFFAOYSA-N -1 1 345.395 2.894 50 0 EFAAMM O=C(CSc1nc(-c2ccccc2)cc(=O)[n-]1)NC1CCCCC1 ZINC000005902335 471525668 /nfs/dbraw/zinc/52/56/68/471525668.db2.gz FRSBAONCFYXQEJ-UHFFFAOYSA-N -1 1 343.452 2.978 50 0 EFAAMM CC(=O)Nc1cccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1 ZINC000006706491 471562018 /nfs/dbraw/zinc/56/20/18/471562018.db2.gz HWGXTUNOUKIFBH-UHFFFAOYSA-N -1 1 326.324 2.724 50 0 EFAAMM CC(C)Cc1ccc(S(=O)(=O)[N-]c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000006706810 471562129 /nfs/dbraw/zinc/56/21/29/471562129.db2.gz YWXZBLBFABJQIB-UHFFFAOYSA-N -1 1 345.424 2.856 50 0 EFAAMM CC(C)c1cc(=O)[n-]c(SCC(=O)N[C@H](C)c2ccccc2)n1 ZINC000007343020 471606628 /nfs/dbraw/zinc/60/66/28/471606628.db2.gz PTFJUYYDFTYGTJ-GFCCVEGCSA-N -1 1 331.441 2.863 50 0 EFAAMM CC(C)c1cc(=O)[n-]c(SCC(=O)N[C@@H](C)c2ccccc2)n1 ZINC000007343019 471607549 /nfs/dbraw/zinc/60/75/49/471607549.db2.gz PTFJUYYDFTYGTJ-LBPRGKRZSA-N -1 1 331.441 2.863 50 0 EFAAMM Cc1nn(-c2ccccc2)c2[n-]cc(C(=O)NC3CCCC3)c(=O)c12 ZINC000010166786 471730868 /nfs/dbraw/zinc/73/08/68/471730868.db2.gz BJISRUFKBZJLNH-UHFFFAOYSA-N -1 1 336.395 2.695 50 0 EFAAMM CCCc1cc(=O)[n-]c(S[C@H](CC)C(=O)Nc2cc(C)on2)n1 ZINC000012629958 471787573 /nfs/dbraw/zinc/78/75/73/471787573.db2.gz JQFCPOVJXXWUEN-LLVKDONJSA-N -1 1 336.417 2.528 50 0 EFAAMM Cc1ccc(Cl)cc1NC(=O)CSc1nc(O)cc(=O)[n-]1 ZINC000013324106 471826734 /nfs/dbraw/zinc/82/67/34/471826734.db2.gz DSPHRDWZBBPQGD-UHFFFAOYSA-N -1 1 325.777 2.580 50 0 EFAAMM COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(C)cc1C ZINC000013358518 471827330 /nfs/dbraw/zinc/82/73/30/471827330.db2.gz FSACLDPPLLSTNF-UHFFFAOYSA-N -1 1 335.381 2.811 50 0 EFAAMM CCOc1cccc2c(C)nc(Nc3nc(C)c(C)c(=O)[n-]3)nc12 ZINC000016650765 471946402 /nfs/dbraw/zinc/94/64/02/471946402.db2.gz AQDXGUZVIVAYMK-UHFFFAOYSA-N -1 1 325.372 2.781 50 0 EFAAMM CCc1c(C)nc(Nc2nc(C)c3cccc(OC)c3n2)[n-]c1=O ZINC000016651748 471946930 /nfs/dbraw/zinc/94/69/30/471946930.db2.gz CABFZKWPAYSIJL-UHFFFAOYSA-N -1 1 325.372 2.645 50 0 EFAAMM COc1cccc(NC(=O)c2cc3cccc(OC)c3o/c2=N\[O-])c1 ZINC000018038181 471967880 /nfs/dbraw/zinc/96/78/80/471967880.db2.gz YYNGPRBCUDFNJB-ZZEZOPTASA-N -1 1 340.335 2.992 50 0 EFAAMM O=C(CSc1nccc(=O)[n-]1)Nc1cc(Cl)ccc1Cl ZINC000018175842 471971495 /nfs/dbraw/zinc/97/14/95/471971495.db2.gz OMDXANYRWMPXNE-UHFFFAOYSA-N -1 1 330.196 2.808 50 0 EFAAMM CCCc1cc(=O)[n-]c(Nc2nc(C)c3ccc(OC)cc3n2)n1 ZINC000018266806 471974712 /nfs/dbraw/zinc/97/47/12/471974712.db2.gz BEKFORGGCKTORM-UHFFFAOYSA-N -1 1 325.372 2.726 50 0 EFAAMM Cc1nc(SCc2nc(-c3ccc(F)cc3)no2)[n-]c(=O)c1C ZINC000044169004 472288335 /nfs/dbraw/zinc/28/83/35/472288335.db2.gz SUTXKUPUXZYOAX-UHFFFAOYSA-N -1 1 332.360 2.868 50 0 EFAAMM Cc1nn2c([n-]1)nc(CN1CCCCC[C@H]1c1ccco1)cc2=O ZINC000077385239 472517496 /nfs/dbraw/zinc/51/74/96/472517496.db2.gz OHSHQTFJPVAQNO-AWEZNQCLSA-N -1 1 327.388 2.849 50 0 EFAAMM O=C(c1ncccc1[O-])N1CCC[C@H]1c1nc(-c2ccccc2)no1 ZINC000077470985 472532599 /nfs/dbraw/zinc/53/25/99/472532599.db2.gz SYRJGCOFAFESJT-ZDUSSCGKSA-N -1 1 336.351 2.815 50 0 EFAAMM Cc1ccc(-c2ncc(C(=O)N(C)[C@@H](C)c3ccccn3)c(=O)[n-]2)cc1 ZINC000091351230 472759475 /nfs/dbraw/zinc/75/94/75/472759475.db2.gz VQZZHFXTLZYGHO-AWEZNQCLSA-N -1 1 348.406 2.974 50 0 EFAAMM O=C([O-])Cn1nccc1[C@H]1CCCN(Cc2cc(F)cc(F)c2)C1 ZINC000426618118 477728072 /nfs/dbraw/zinc/72/80/72/477728072.db2.gz KRJDNEZAMNCUFB-ZDUSSCGKSA-N -1 1 335.354 2.626 50 0 EFAAMM CCn1ncc(-c2ccc([C@@H](C)N3CCOCC3)cc2)c1C(=O)[O-] ZINC000534666220 478168567 /nfs/dbraw/zinc/16/85/67/478168567.db2.gz UAVFBCPKDHCAGD-CYBMUJFWSA-N -1 1 329.400 2.661 50 0 EFAAMM COc1ccccc1N1CCN(Cc2ccc(C(=O)[O-])cc2)CC1 ZINC000000075037 524556154 /nfs/dbraw/zinc/55/61/54/524556154.db2.gz KPXOKVXKHGAASR-UHFFFAOYSA-N -1 1 326.396 2.716 50 0 EFAAMM O=C([O-])CC[C@@H]1CCCCN1C(=O)c1cc(-c2cccs2)[nH]n1 ZINC000237938586 545569177 /nfs/dbraw/zinc/56/91/77/545569177.db2.gz QENCFGOOMFLCJA-NSHDSACASA-N -1 1 333.413 2.998 50 0 EFAAMM Cc1ncc(CN(CC(=O)[O-])C(=O)[C@@H](c2ccccc2)C(C)C)[nH]1 ZINC001772703595 1249286544 /nfs/dbraw/zinc/28/65/44/1249286544.db2.gz HCESDNSEGJCUOE-QGZVFWFLSA-N -1 1 329.400 2.571 50 0 EFAAMM Cc1ccc(C)c(OCCCN(C)Cc2cnc(C(=O)[O-])cn2)c1 ZINC001772704447 1249290374 /nfs/dbraw/zinc/29/03/74/1249290374.db2.gz GIGIZFGHBXZTEW-UHFFFAOYSA-N -1 1 329.400 2.693 50 0 EFAAMM Cc1cc(C(F)(F)F)nc(CNC(=O)c2ccc(F)c([O-])c2)n1 ZINC001772708106 1249294260 /nfs/dbraw/zinc/29/42/60/1249294260.db2.gz BEAIFNNTZIKVJQ-UHFFFAOYSA-N -1 1 329.253 2.579 50 0 EFAAMM Cc1cc([O-])c(Cl)cc1-c1ccc(C(=O)N2CCOCC2)cn1 ZINC001772712427 1249302572 /nfs/dbraw/zinc/30/25/72/1249302572.db2.gz MMHNPTFBGCXGAL-UHFFFAOYSA-N -1 1 332.787 2.888 50 0 EFAAMM CC(=O)Nc1ccc2nc(C[N@H+]3CCC[C@@]3(C)C(=O)[O-])ccc2c1 ZINC000820592969 1264796809 /nfs/dbraw/zinc/79/68/09/1264796809.db2.gz QJYKBVMCWNFJDI-SFHVURJKSA-N -1 1 327.384 2.632 50 0 EFAAMM CC(=O)Nc1ccc2nc(CN3CCC[C@@]3(C)C(=O)[O-])ccc2c1 ZINC000820592969 1264796818 /nfs/dbraw/zinc/79/68/18/1264796818.db2.gz QJYKBVMCWNFJDI-SFHVURJKSA-N -1 1 327.384 2.632 50 0 EFAAMM Cc1cc(C(=O)[O-])nc(N[C@H]2CCCN(Cc3ccccc3F)C2)n1 ZINC001506404019 1405753264 /nfs/dbraw/zinc/75/32/64/1405753264.db2.gz RFONLPHHSNIVQZ-AWEZNQCLSA-N -1 1 344.390 2.699 50 0 EFAAMM CCc1ccc(-c2c(-c3ccccc3)ncn2CCc2nn[n-]n2)nc1 ZINC000065431627 1423655785 /nfs/dbraw/zinc/65/57/85/1423655785.db2.gz OUUKMLNAYQMIFL-UHFFFAOYSA-N -1 1 345.410 2.930 50 0 EFAAMM O=C(Cc1c(F)cccc1Cl)Nc1cccc(-c2nnn[n-]2)c1 ZINC000013323848 1423694897 /nfs/dbraw/zinc/69/48/97/1423694897.db2.gz ZJIPBJDFJGTLIY-UHFFFAOYSA-N -1 1 331.738 2.840 50 0 EFAAMM COc1cc(CNc2nn[n-]n2)ccc1OCc1ccc(C)cc1 ZINC000009193498 1424173967 /nfs/dbraw/zinc/17/39/67/1424173967.db2.gz GCNRVJJIBAZUJJ-UHFFFAOYSA-N -1 1 325.372 2.708 50 0 EFAAMM O=C(c1ccccc1-c1nn[n-]n1)N1CCCC[C@@H]1c1cccnc1 ZINC000097076260 1424832925 /nfs/dbraw/zinc/83/29/25/1424832925.db2.gz HXJKSUFNANSDOO-MRXNPFEDSA-N -1 1 334.383 2.629 50 0 EFAAMM O=C(NCCCc1nnn[n-]1)N1CCCCC[C@@H]1c1cccc(F)c1 ZINC000426648183 1446332834 /nfs/dbraw/zinc/33/28/34/1446332834.db2.gz RZFPYKFSRONCDK-OAHLLOKOSA-N -1 1 346.410 2.598 50 0 EFAAMM COc1cc(S(=O)(=O)[N-]c2ccc3c[nH]nc3c2)c(C)cc1C ZINC000004625519 210233119 /nfs/dbraw/zinc/23/31/19/210233119.db2.gz DSJGGBFTILHTSK-UHFFFAOYSA-N -1 1 331.397 2.989 50 0 EFAAMM COC(=O)c1sccc1Oc1ccccc1[N-]S(C)(=O)=O ZINC000003997508 210097824 /nfs/dbraw/zinc/09/78/24/210097824.db2.gz YWUGMNRIVUGTRZ-UHFFFAOYSA-N -1 1 327.383 2.699 50 0 EFAAMM Cc1scc(C(=O)Nn2c(=O)c3ccccc3[n-]c2=S)c1C ZINC000102228903 219191267 /nfs/dbraw/zinc/19/12/67/219191267.db2.gz URIFLVDMDYDCIX-UHFFFAOYSA-N -1 1 331.422 2.747 50 0 EFAAMM COc1ccc(NCc2nn(Cc3cccc(Cl)c3)c(=O)[n-]2)cc1 ZINC000040283645 213287914 /nfs/dbraw/zinc/28/79/14/213287914.db2.gz FOYSEPUSRCAPGF-UHFFFAOYSA-N -1 1 344.802 2.894 50 0 EFAAMM Cc1ccc(NC(=O)CCc2c(C)nc3[n-]cnn3c2=O)c(Cl)c1 ZINC000036580067 213100815 /nfs/dbraw/zinc/10/08/15/213100815.db2.gz TUZPXUHVUKBAIK-UHFFFAOYSA-N -1 1 345.790 2.671 50 0 EFAAMM O=C([O-])[C@H](c1c[nH]c2ccc(Cl)cc21)[N@H+]1CCC[C@H](C(=O)[O-])C1 ZINC000035105594 213009044 /nfs/dbraw/zinc/00/90/44/213009044.db2.gz FSSMDRHHFAUHAH-XPTSAGLGSA-N -1 1 336.775 2.744 50 0 EFAAMM CC(C)c1nnc(-c2ccccc2NC(=O)[C@@H]2[C@@H](C(=O)[O-])C2(C)C)[nH]1 ZINC000072401297 216194387 /nfs/dbraw/zinc/19/43/87/216194387.db2.gz JWCARFZCBORIHB-STQMWFEESA-N -1 1 342.399 2.890 50 0 EFAAMM Cc1ccc(OC2(C(=O)[O-])CCN(Cc3ccc(CO)o3)CC2)cc1 ZINC000072408512 216199972 /nfs/dbraw/zinc/19/99/72/216199972.db2.gz XSMQMDRJRCWMHU-UHFFFAOYSA-N -1 1 345.395 2.579 50 0 EFAAMM O=C([O-])c1cccc(NS(=O)(=O)c2cccc3cccnc32)c1 ZINC000000078890 209405887 /nfs/dbraw/zinc/40/58/87/209405887.db2.gz CLILVEMCMVDPJI-UHFFFAOYSA-N -1 1 328.349 2.734 50 0 EFAAMM Cc1cc(CN2CCC(Oc3ccc(F)cc3C)(C(=O)[O-])CC2)n[nH]1 ZINC000072423738 216213218 /nfs/dbraw/zinc/21/32/18/216213218.db2.gz FMEPMFBWHVUZEJ-UHFFFAOYSA-N -1 1 347.390 2.664 50 0 EFAAMM Cc1cccnc1CN1CCN(C(=O)c2ccc(Cl)cc2[O-])CC1 ZINC000072468110 216247615 /nfs/dbraw/zinc/24/76/15/216247615.db2.gz QUGJGPQMVFDSCI-UHFFFAOYSA-N -1 1 345.830 2.707 50 0 EFAAMM O=C(Cc1cc(=O)[n-]c(SCc2ccccc2F)n1)N1CCCC1 ZINC000023138335 212353999 /nfs/dbraw/zinc/35/39/99/212353999.db2.gz LYVXARQOQYZJCM-UHFFFAOYSA-N -1 1 347.415 2.779 50 0 EFAAMM O=C1[N-]C(=O)C(=Cc2ccc(OCCNc3ccccn3)cc2)S1 ZINC000022066185 212275765 /nfs/dbraw/zinc/27/57/65/212275765.db2.gz GFMJDJHGHVLTLE-KAMYIIQDSA-N -1 1 341.392 2.896 50 0 in-vitro EFAAMM Cc1cc(=O)[n-]c(S[C@@H](C)C(=O)NCc2cc3ccccc3o2)n1 ZINC000215187364 241111949 /nfs/dbraw/zinc/11/19/49/241111949.db2.gz LYKWPXNOPLMOGI-NSHDSACASA-N -1 1 343.408 2.622 50 0 EFAAMM O=C(N[C@H](c1cnc2ccccc2c1)[C@H]1C[C@@H](O)C1)c1ccc([O-])cn1 ZINC000244678769 243057926 /nfs/dbraw/zinc/05/79/26/243057926.db2.gz IJSZZQYUQSZGQX-CRFBAAHOSA-N -1 1 349.390 2.577 50 0 EFAAMM O=C([O-])[C@@H](c1c[nH]c2ccc(Cl)cc21)[N@H+]1CCC[C@@H](C(=O)[O-])C1 ZINC000020718188 212163274 /nfs/dbraw/zinc/16/32/74/212163274.db2.gz FSSMDRHHFAUHAH-YMTOWFKASA-N -1 1 336.775 2.744 50 0 EFAAMM O=C(CSc1nc2c(c(=O)[n-]1)CCCC2)c1ccc2c(c1)OCO2 ZINC000012249826 211330562 /nfs/dbraw/zinc/33/05/62/211330562.db2.gz CYCXPJDYLDGMFE-UHFFFAOYSA-N -1 1 344.392 2.765 50 0 EFAAMM Cc1ccc(NC(=O)[C@@H](C)Sc2nc3c(c(=O)[n-]2)CCC3)cc1 ZINC000011902878 211264290 /nfs/dbraw/zinc/26/42/90/211264290.db2.gz BRDHMIBYNBZTSK-LLVKDONJSA-N -1 1 329.425 2.686 50 0 EFAAMM CCc1cc(=O)[n-]c(SCC(=O)Nc2ccc(OC(C)C)cc2)n1 ZINC000011903377 211264093 /nfs/dbraw/zinc/26/40/93/211264093.db2.gz CQDQJRCRLYRKLK-UHFFFAOYSA-N -1 1 347.440 2.850 50 0 EFAAMM C[C@H](NC(=O)CSc1nc2c(c(=O)[n-]1)CCCC2)c1ccccc1 ZINC000011905530 211266645 /nfs/dbraw/zinc/26/66/45/211266645.db2.gz XOYPLQLDEXGCPP-LBPRGKRZSA-N -1 1 343.452 2.618 50 0 EFAAMM C[C@H](Sc1nc2c(c(=O)[n-]1)CCCC2)C(=O)Nc1ccccc1 ZINC000011903497 211266256 /nfs/dbraw/zinc/26/62/56/211266256.db2.gz OFHHSKSQFGJJFM-NSHDSACASA-N -1 1 329.425 2.768 50 0 EFAAMM CCc1cc(=O)[n-]c(SCC(=O)Nc2ccc(F)c(Cl)c2)n1 ZINC000011903399 211265438 /nfs/dbraw/zinc/26/54/38/211265438.db2.gz SOCOMGSFLHUJAT-UHFFFAOYSA-N -1 1 341.795 2.856 50 0 EFAAMM CC(C)(C)c1ncc(C(=O)NCCCSCc2ccco2)c(=O)[n-]1 ZINC000091585712 218024717 /nfs/dbraw/zinc/02/47/17/218024717.db2.gz KLDYDUMBBUJYIJ-UHFFFAOYSA-N -1 1 349.456 2.714 50 0 EFAAMM CCc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)c1 ZINC000011613973 211226316 /nfs/dbraw/zinc/22/63/16/211226316.db2.gz BBFFZZSFLHLIAL-UHFFFAOYSA-N -1 1 335.381 2.757 50 0 EFAAMM CC[C@]1(C(=O)[O-])CCCN(C(=O)c2ccc(CN3CCCC3)o2)C1 ZINC000091793098 218067161 /nfs/dbraw/zinc/06/71/61/218067161.db2.gz DKZAQQHPKXOVKF-SFHVURJKSA-N -1 1 334.416 2.592 50 0 EFAAMM CCC[C@]1(CO)CCCN(C(=O)Cc2ccc([O-])c(Cl)c2)C1 ZINC000091876424 218081765 /nfs/dbraw/zinc/08/17/65/218081765.db2.gz QVIXEFMUFVILKG-KRWDZBQOSA-N -1 1 325.836 2.989 50 0 EFAAMM CC(=O)c1cc(CN2C[C@@H](c3cccnc3)[C@H](C(=O)[O-])C2)cs1 ZINC000092002287 218101511 /nfs/dbraw/zinc/10/15/11/218101511.db2.gz LXTWTIBYBRFPDB-LSDHHAIUSA-N -1 1 330.409 2.646 50 0 EFAAMM O=C([O-])c1ccc(CN2C[C@H]3CC[C@@H](C2)C(=O)N3CC2CCC2)cc1 ZINC000091950614 218093222 /nfs/dbraw/zinc/09/32/22/218093222.db2.gz VUHSJPFVDAIYHG-ZWKOTPCHSA-N -1 1 342.439 2.608 50 0 EFAAMM Cc1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)cc(C)c2c1 ZINC000010274221 211160026 /nfs/dbraw/zinc/16/00/26/211160026.db2.gz FZEQGYNMRHQOKW-UHFFFAOYSA-N -1 1 328.393 2.946 50 0 EFAAMM CCOC(=O)c1cnc(Nc2cccc(C(F)(F)F)c2)[n-]c1=O ZINC000010339352 211165568 /nfs/dbraw/zinc/16/55/68/211165568.db2.gz ZANZLGNBXTUQTP-UHFFFAOYSA-N -1 1 327.262 2.709 50 0 EFAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NC3CC3)c2C)cc1 ZINC000010314170 211162814 /nfs/dbraw/zinc/16/28/14/211162814.db2.gz NORKWXBMVMUOFX-UHFFFAOYSA-N -1 1 344.436 2.996 50 0 EFAAMM O=C1Cc2cc([N-]S(=O)(=O)c3ccc(F)c(Cl)c3)ccc2N1 ZINC000010063809 211145797 /nfs/dbraw/zinc/14/57/97/211145797.db2.gz QOLXLLIWAJSZPU-UHFFFAOYSA-N -1 1 340.763 2.775 50 0 EFAAMM O=C(CSc1nc(C(F)(F)F)cc(=O)[n-]1)Nc1ccc(F)cc1 ZINC000009312563 211064302 /nfs/dbraw/zinc/06/43/02/211064302.db2.gz AXOVRMMISQOEHZ-UHFFFAOYSA-N -1 1 347.293 2.659 50 0 EFAAMM Cc1cc(=O)[n-]c(SCC(=O)Nc2ccc3ccccc3c2)n1 ZINC000009143503 211043924 /nfs/dbraw/zinc/04/39/24/211043924.db2.gz KZYOIHRUBBQONP-UHFFFAOYSA-N -1 1 325.393 2.962 50 0 EFAAMM O=C(c1ncccc1[O-])N1CCC[C@H](c2nccn2CC2CCC2)C1 ZINC000095358610 218291945 /nfs/dbraw/zinc/29/19/45/218291945.db2.gz WGKOEXFDZPHUBA-HNNXBMFYSA-N -1 1 340.427 2.804 50 0 EFAAMM COCCOC1CCN([C@@H](C(=O)[O-])c2ccc(F)c(Cl)c2)CC1 ZINC000095389305 218320280 /nfs/dbraw/zinc/32/02/80/218320280.db2.gz UHFSGCXYTAVRAO-OAHLLOKOSA-N -1 1 345.798 2.732 50 0 EFAAMM COc1ccc(F)c([C@@H](C(=O)[O-])N(C)Cc2cc(C3CC3)[nH]n2)c1 ZINC000095386595 218318099 /nfs/dbraw/zinc/31/80/99/218318099.db2.gz SWEYHEYUWUXNCK-INIZCTEOSA-N -1 1 333.363 2.693 50 0 EFAAMM Cc1cc(=O)[n-]c(SCC(=O)Nc2ccc(OC(C)C)cc2)n1 ZINC000005009503 210360093 /nfs/dbraw/zinc/36/00/93/210360093.db2.gz JAQHJVIVRSORND-UHFFFAOYSA-N -1 1 333.413 2.596 50 0 EFAAMM COc1cccc(N2CCN(Cc3ccc(C(=O)[O-])cc3)CC2)c1 ZINC000004980238 210347825 /nfs/dbraw/zinc/34/78/25/210347825.db2.gz CLCHWEQFXXMQFD-UHFFFAOYSA-N -1 1 326.396 2.716 50 0 EFAAMM COc1cc(S(=O)(=O)[N-]c2ccncc2)ccc1Br ZINC000004970418 210343306 /nfs/dbraw/zinc/34/33/06/210343306.db2.gz FSMTUWREXXUEJH-UHFFFAOYSA-N -1 1 343.202 2.654 50 0 EFAAMM Cc1cccc(-c2noc(C[N-]S(=O)(=O)c3ccc(F)cc3)n2)c1 ZINC000004866149 210306958 /nfs/dbraw/zinc/30/69/58/210306958.db2.gz KTIDJKGADDTETI-UHFFFAOYSA-N -1 1 347.371 2.663 50 0 EFAAMM COc1cccc([C@@H]2CCCN2Cc2cc(=O)n3[n-]c(C)cc3n2)c1 ZINC000334159706 258004965 /nfs/dbraw/zinc/00/49/65/258004965.db2.gz SOKSRZAVJIJFQO-KRWDZBQOSA-N -1 1 338.411 2.677 50 0 EFAAMM Cc1cc(NC(=O)[C@H](Sc2nccc(=O)[n-]2)c2ccccc2)no1 ZINC000009194066 301359737 /nfs/dbraw/zinc/35/97/37/301359737.db2.gz PKXNNHMEUAHSOI-CQSZACIVSA-N -1 1 342.380 2.951 50 0 EFAAMM Cc1cccc([C@H](C(=O)[O-])N2CCN(C(=O)OC(C)(C)C)CC2)c1 ZINC000004241778 302027937 /nfs/dbraw/zinc/02/79/37/302027937.db2.gz BNJJGALLZCKLBR-OAHLLOKOSA-N -1 1 334.416 2.673 50 0 EFAAMM Cn1nc(-c2cccs2)cc1C(=O)Nc1n[n-]c(C(F)(F)F)n1 ZINC000095480724 473212892 /nfs/dbraw/zinc/21/28/92/473212892.db2.gz VMBBKVWFQVBWFF-UHFFFAOYSA-N -1 1 342.306 2.538 50 0 EFAAMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(N2CCCC2=O)cc1 ZINC000000139748 471327900 /nfs/dbraw/zinc/32/79/00/471327900.db2.gz QOKLWPUCDVDBCQ-UHFFFAOYSA-N -1 1 330.409 2.923 50 0 EFAAMM COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)c1ccc([O-])cc1 ZINC000000171305 471329806 /nfs/dbraw/zinc/32/98/06/471329806.db2.gz ZLMPVBUDVJRLTQ-OAHLLOKOSA-N -1 1 328.320 2.894 50 0 biogenic EFAAMM CC[C@@H](Sc1nc(C)cc(=O)[n-]1)C(=O)Nc1ccccc1OC ZINC000000205703 471334508 /nfs/dbraw/zinc/33/45/08/471334508.db2.gz FMJXOYASCHHXLB-CYBMUJFWSA-N -1 1 333.413 2.596 50 0 EFAAMM COc1ccc(S(=O)(=O)[N-]c2cccc(C(C)=O)c2)cc1OC ZINC000000249214 471340618 /nfs/dbraw/zinc/34/06/18/471340618.db2.gz CRWSKLQVPWJMRR-UHFFFAOYSA-N -1 1 335.381 2.707 50 0 biogenic EFAAMM O=S(=O)([N-]c1ccc2c(c1)OCCO2)c1cccc(Cl)c1 ZINC000000387188 471354109 /nfs/dbraw/zinc/35/41/09/471354109.db2.gz NAPSEVBGLAFDLR-UHFFFAOYSA-N -1 1 325.773 2.912 50 0 EFAAMM O=C1CCc2cc(S(=O)(=O)[N-]c3ccc(F)c(F)c3)ccc2N1 ZINC000000423417 471357670 /nfs/dbraw/zinc/35/76/70/471357670.db2.gz MNFFUQRGWDZJFQ-UHFFFAOYSA-N -1 1 338.335 2.650 50 0 EFAAMM COc1cc([N-]S(=O)(=O)c2ccc(F)cc2C)cc(OC)c1 ZINC000001114558 471382560 /nfs/dbraw/zinc/38/25/60/471382560.db2.gz ITGNFYNLYRYIRX-UHFFFAOYSA-N -1 1 325.361 2.952 50 0 EFAAMM COc1c2occc2c(OC)c(C2=NO[C@@]([O-])(C(F)(F)F)C2)c1O ZINC000001416772 471389758 /nfs/dbraw/zinc/38/97/58/471389758.db2.gz WDUZQOZSLQRKQX-CYBMUJFWSA-N -1 1 347.245 2.531 50 0 EFAAMM Cc1ccc([C@@H](C(=O)[O-])N2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000002386688 471406950 /nfs/dbraw/zinc/40/69/50/471406950.db2.gz CLCQDAVXBHICCA-HNNXBMFYSA-N -1 1 334.416 2.673 50 0 EFAAMM COc1ccc(Cn2c(N)cc(=O)[n-]c2=S)cc1OC1CCCC1 ZINC000002518302 471409306 /nfs/dbraw/zinc/40/93/06/471409306.db2.gz WLUTVXPVNSUNPN-UHFFFAOYSA-N -1 1 347.440 2.866 50 0 EFAAMM O=c1oc2cc([O-])ccc2cc1S(=O)(=O)c1ccc(Cl)cc1 ZINC000002687259 471416455 /nfs/dbraw/zinc/41/64/55/471416455.db2.gz KXOHLICEUCMOFI-UHFFFAOYSA-N -1 1 336.752 2.985 50 0 EFAAMM CSc1nnc([N-]C(=O)c2nc(SC)ncc2Cl)s1 ZINC000002882335 471426912 /nfs/dbraw/zinc/42/69/12/471426912.db2.gz UPBRPKPWSZUCMZ-UHFFFAOYSA-N -1 1 333.851 2.678 50 0 EFAAMM CC[C@@]1(CCC(C)C)C(=O)[N-]C(=O)N(C(=O)c2ccc(F)cc2)C1=O ZINC000002898088 471427847 /nfs/dbraw/zinc/42/78/47/471427847.db2.gz ZXCQNSJGVZQDCJ-GOSISDBHSA-N -1 1 348.374 2.877 50 0 EFAAMM CCc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2OC)cc1 ZINC000003270827 471439507 /nfs/dbraw/zinc/43/95/07/471439507.db2.gz FGNNLDQRAOAHLH-UHFFFAOYSA-N -1 1 335.381 2.757 50 0 EFAAMM CC(C)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000005252704 471494841 /nfs/dbraw/zinc/49/48/41/471494841.db2.gz AXFMHJOJYLUQLP-UHFFFAOYSA-N -1 1 331.397 2.780 50 0 EFAAMM Cc1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1Cl ZINC000005278218 471497360 /nfs/dbraw/zinc/49/73/60/471497360.db2.gz QAJDJGIPOOXIMG-UHFFFAOYSA-N -1 1 337.788 2.619 50 0 EFAAMM Cn1c([O-])c(C(=O)NCc2ccc(Cl)cc2)c(=O)c2ccccc21 ZINC000005730894 471518121 /nfs/dbraw/zinc/51/81/21/471518121.db2.gz VVTHIALCGVIBLZ-UHFFFAOYSA-N -1 1 342.782 2.828 50 0 EFAAMM COc1cc(C=C(Sc2nc(C)n[nH]2)C(=O)[O-])cc(Cl)c1O ZINC000005955326 471527351 /nfs/dbraw/zinc/52/73/51/471527351.db2.gz FTYISDPMMHJDQF-BJMVGYQFSA-N -1 1 341.776 2.699 50 0 EFAAMM COc1ccc(Br)cc1CNn1c(C)n[n-]c1=S ZINC000006082919 471531306 /nfs/dbraw/zinc/53/13/06/471531306.db2.gz WGPFUKAJPUNMNW-UHFFFAOYSA-N -1 1 329.223 2.764 50 0 EFAAMM Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)NCCCc1ccco1 ZINC000006624605 471554562 /nfs/dbraw/zinc/55/45/62/471554562.db2.gz RMYIRMDCNCKTHZ-UHFFFAOYSA-N -1 1 341.363 2.692 50 0 biogenic EFAAMM CN1CCN(c2cc(C(=O)[O-])nc3cc(Cl)cc(Cl)c32)CC1 ZINC000006639083 471555615 /nfs/dbraw/zinc/55/56/15/471555615.db2.gz AOPVVYDFAQDPLC-UHFFFAOYSA-N -1 1 340.210 2.992 50 0 EFAAMM CCc1ccc(OC)c(S(=O)(=O)Nc2ccccc2C(=O)[O-])c1 ZINC000006706733 471561968 /nfs/dbraw/zinc/56/19/68/471561968.db2.gz QUXGUPFUXURYDL-UHFFFAOYSA-N -1 1 335.381 2.757 50 0 EFAAMM Cc1ccc(NC(=O)CSc2nc3c(c(=O)[n-]2)CCCC3)c(C)c1 ZINC000006739353 471564024 /nfs/dbraw/zinc/56/40/24/471564024.db2.gz JKANHWPPXWFANN-UHFFFAOYSA-N -1 1 343.452 2.996 50 0 EFAAMM COC(=O)c1sccc1S(=O)(=O)[N-]c1cc(F)ccc1F ZINC000006916795 471577923 /nfs/dbraw/zinc/57/79/23/471577923.db2.gz ACXWWDXAFOVIOM-UHFFFAOYSA-N -1 1 333.337 2.614 50 0 EFAAMM COc1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)c1 ZINC000007052985 471588324 /nfs/dbraw/zinc/58/83/24/471588324.db2.gz BFVSQDAURZHFLA-UHFFFAOYSA-N -1 1 335.381 2.657 50 0 EFAAMM CCCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)c2cccs2)n1 ZINC000007420540 471613210 /nfs/dbraw/zinc/61/32/10/471613210.db2.gz JHELZNDPSKGHRE-UHFFFAOYSA-N -1 1 343.412 2.530 50 0 EFAAMM Cc1cc(=O)[n-]c(SCC(=O)Nc2cccc3ccccc32)n1 ZINC000008572785 471694798 /nfs/dbraw/zinc/69/47/98/471694798.db2.gz FTGAJDKQXWSSDZ-UHFFFAOYSA-N -1 1 325.393 2.962 50 0 EFAAMM Cc1cc(NC(=O)c2ccccc2Cl)n(-c2nc(C)cc(=O)[n-]2)n1 ZINC000015881323 471920948 /nfs/dbraw/zinc/92/09/48/471920948.db2.gz WTHBCTKBSKBFLE-UHFFFAOYSA-N -1 1 343.774 2.890 50 0 EFAAMM Nc1cc(=O)[n-]c(SCCOc2ccc(Cl)cc2Cl)n1 ZINC000016527050 471940750 /nfs/dbraw/zinc/94/07/50/471940750.db2.gz VCPFAFPYMIYJTP-UHFFFAOYSA-N -1 1 332.212 2.830 50 0 EFAAMM O=C(Cc1c([O-])[nH]c2ccccc2c1=O)NCc1ccc(Cl)cc1 ZINC000018143084 471970054 /nfs/dbraw/zinc/97/00/54/471970054.db2.gz PBDJAAPXQKVTPJ-UHFFFAOYSA-N -1 1 342.782 2.746 50 0 EFAAMM Cc1nc2[n-]c(NC(=O)C(C)(C)C)nn2c(=O)c1Cc1ccccc1 ZINC000018221969 471973388 /nfs/dbraw/zinc/97/33/88/471973388.db2.gz MTUFMRRBKJPLBW-UHFFFAOYSA-N -1 1 339.399 2.714 50 0 EFAAMM Cc1cc(C)cc(CSc2ncc(CN3CCOCC3)c(=O)[n-]2)c1 ZINC000043804348 472264637 /nfs/dbraw/zinc/26/46/37/472264637.db2.gz NOTMJAOFYBFYTM-UHFFFAOYSA-N -1 1 345.468 2.511 50 0 EFAAMM CC1(C)Oc2cc([N-]S(=O)(=O)c3ccccc3)ccc2NC1=O ZINC000046088452 472510263 /nfs/dbraw/zinc/51/02/63/472510263.db2.gz UPCTYABPVBIXBM-UHFFFAOYSA-N -1 1 332.381 2.597 50 0 EFAAMM COc1ccc2c(c1)[n-]cc(C(=O)N1CCc3ccccc3C1)c2=O ZINC000058193309 472515253 /nfs/dbraw/zinc/51/52/53/472515253.db2.gz RBVNTMJZGLMVIO-UHFFFAOYSA-N -1 1 334.375 2.735 50 0 biogenic EFAAMM CC[C@@H](C)n1c([O-])c([C@H]2OC(=O)c3ccccc32)c(=O)[nH]c1=S ZINC000101090218 472530482 /nfs/dbraw/zinc/53/04/82/472530482.db2.gz JWWIPEZIEFRTON-PELKAZGASA-N -1 1 332.381 2.842 50 0 EFAAMM COc1cccc(NCc2nn(Cc3cccc(Cl)c3)c(=O)[n-]2)c1 ZINC000061720370 472716091 /nfs/dbraw/zinc/71/60/91/472716091.db2.gz CWTUZPRRPJZPDJ-UHFFFAOYSA-N -1 1 344.802 2.894 50 0 EFAAMM Cc1nc2c(s1)CCC[C@@H]2NC(=O)c1cnc(C(C)(C)C)[n-]c1=O ZINC000091997985 472839787 /nfs/dbraw/zinc/83/97/87/472839787.db2.gz XMFUCPJUGHCGFD-NSHDSACASA-N -1 1 346.456 2.640 50 0 EFAAMM C[C@H](c1ccc2c(c1)OCCO2)N(C)Cc1ncccc1C(=O)[O-] ZINC000065388126 472930872 /nfs/dbraw/zinc/93/08/72/472930872.db2.gz PXHYUKMUUSQVJM-GFCCVEGCSA-N -1 1 328.368 2.744 50 0 EFAAMM Cc1ccc(-n2nnc(C(=O)[N-]c3ccc(F)c(F)c3F)n2)cc1 ZINC000075163430 473143267 /nfs/dbraw/zinc/14/32/67/473143267.db2.gz UWPGNEHBKLBHOM-UHFFFAOYSA-N -1 1 333.273 2.640 50 0 EFAAMM C[C@@H]1CCCC[N@H+]1C1CN(CCCOc2ccc(C(=O)[O-])cc2)C1 ZINC000252507817 474685007 /nfs/dbraw/zinc/68/50/07/474685007.db2.gz WUHIMYDMEWUENY-OAHLLOKOSA-N -1 1 332.444 2.712 50 0 EFAAMM CCc1ccc(CCCC(=O)N(CC(=O)[O-])Cc2cnc(C)[nH]2)cc1 ZINC001772701909 1249285156 /nfs/dbraw/zinc/28/51/56/1249285156.db2.gz SLPPUAZILWPUSU-UHFFFAOYSA-N -1 1 343.427 2.717 50 0 EFAAMM CCN(CCOc1c(C)cccc1C)Cc1cnc(C(=O)[O-])cn1 ZINC001772706980 1249291676 /nfs/dbraw/zinc/29/16/76/1249291676.db2.gz OTYGUAWJKWZVBT-UHFFFAOYSA-N -1 1 329.400 2.693 50 0 EFAAMM COc1ccc2[nH]c(CNC(=O)Cc3ccc([O-])c(Cl)c3)nc2c1 ZINC001772711227 1249298723 /nfs/dbraw/zinc/29/87/23/1249298723.db2.gz RQLATFFYDHYQKP-UHFFFAOYSA-N -1 1 345.786 2.789 50 0 EFAAMM O=C([O-])c1ccc(N2CCC(c3nc4ccc(F)cc4[nH]3)CC2)nn1 ZINC001506403563 1405751637 /nfs/dbraw/zinc/75/16/37/1405751637.db2.gz QDCJDLAFMCWSAH-UHFFFAOYSA-N -1 1 341.346 2.574 50 0 EFAAMM Cc1ncc2c(n1)[C@@]1(CC2)CCCN(C(=O)c2ccc([O-])c(F)c2)C1 ZINC001704339971 1417911578 /nfs/dbraw/zinc/91/15/78/1417911578.db2.gz AAPWMRXNVRDPTF-LJQANCHMSA-N -1 1 341.386 2.750 50 0 EFAAMM c1ccc(-n2nc(C3CC3)nc2-c2ccccc2-c2nnn[n-]2)cc1 ZINC000067920049 1423920641 /nfs/dbraw/zinc/92/06/41/1423920641.db2.gz UCDYKHHIZYIXDT-UHFFFAOYSA-N -1 1 329.367 2.992 50 0 EFAAMM C[C@@]12C[C@@H](CC(C)(C)C1)N(C(=O)c1ccccc1-c1nnn[n-]1)C2 ZINC000097324063 1424390409 /nfs/dbraw/zinc/39/04/09/1424390409.db2.gz MUZCNOKKXBASPR-KZULUSFZSA-N -1 1 325.416 2.908 50 0 EFAAMM Cc1cc(N2CCC(c3nnn[n-]3)CC2)nc2cc3c(cc12)CCC3 ZINC000055100480 1424454839 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Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc([C@H]2CNC(=O)C2)cc1 ZINC000000116837 471325420 /nfs/dbraw/zinc/32/54/20/471325420.db2.gz GLQDIIIJGWGVIN-OAHLLOKOSA-N -1 1 344.436 2.708 50 0 EFAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(C(C)=O)cc2)cc1OC ZINC000000249225 471339677 /nfs/dbraw/zinc/33/96/77/471339677.db2.gz AQBDADNDEWUFTG-UHFFFAOYSA-N -1 1 335.381 2.707 50 0 biogenic EFAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(N3CCCC3=O)c2)cc1 ZINC000005329431 471499627 /nfs/dbraw/zinc/49/96/27/471499627.db2.gz ATCICMDLADZIQF-UHFFFAOYSA-N -1 1 330.409 2.923 50 0 EFAAMM CCOc1ccc(C=C(Sc2nc(C)n[nH]2)C(=O)[O-])cc1OC ZINC000005791126 471521514 /nfs/dbraw/zinc/52/15/14/471521514.db2.gz WDHAOEKSJDIJCZ-JYRVWZFOSA-N -1 1 335.385 2.738 50 0 EFAAMM CCOc1ccc(C=C(Sc2n[nH]c(C)n2)C(=O)[O-])cc1OC ZINC000005791126 471521520 /nfs/dbraw/zinc/52/15/20/471521520.db2.gz WDHAOEKSJDIJCZ-JYRVWZFOSA-N -1 1 335.385 2.738 50 0 EFAAMM CC(=O)Nn1c(=O)c2c([n-]c1=S)sc(C)c2-c1ccccc1 ZINC000006527012 471548192 /nfs/dbraw/zinc/54/81/92/471548192.db2.gz 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CCOC(=O)C[C@H](c1c([O-])[nH]c2ccccc2c1=O)C(F)(F)F ZINC000072406148 216197075 /nfs/dbraw/zinc/19/70/75/216197075.db2.gz WKEPGAVWHYLHEQ-SECBINFHSA-N -1 1 329.274 2.833 50 0 EFAAMM C[C@@H](Oc1ccc(CN2CCC(C)(CO)CC2)cc1Cl)C(=O)[O-] ZINC000215184335 241112335 /nfs/dbraw/zinc/11/23/35/241112335.db2.gz QNNVWRIUBVJSDS-GFCCVEGCSA-N -1 1 341.835 2.786 50 0 EFAAMM COC(=O)C[C@H](CC(C)C)c1c([O-])nc2ccc(Cl)cn2c1=O ZINC000206050196 241043390 /nfs/dbraw/zinc/04/33/90/241043390.db2.gz UNVQMIXKAJDIJU-JTQLQIEISA-N -1 1 338.791 2.746 50 0 EFAAMM O=C(c1ccc(Cl)cc1[O-])N1CCN(C2CCCCC2)C(=O)C1 ZINC000217037079 241233468 /nfs/dbraw/zinc/23/34/68/241233468.db2.gz UCKHCHGBTYEMLU-UHFFFAOYSA-N -1 1 336.819 2.663 50 0 EFAAMM O=C(N[C@@H](c1cnc2ccccc2c1)C1CC(O)C1)c1ncccc1[O-] ZINC000218850849 241347897 /nfs/dbraw/zinc/34/78/97/241347897.db2.gz RSAQQGUDPHKKIK-LEHRNKBSSA-N -1 1 349.390 2.577 50 0 EFAAMM COc1cccc([N-]S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3)c1 ZINC000020939851 212192278 /nfs/dbraw/zinc/19/22/78/212192278.db2.gz 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218082199 /nfs/dbraw/zinc/08/21/99/218082199.db2.gz SIMDFEBMFCQPDZ-INIZCTEOSA-N -1 1 339.395 2.633 50 0 EFAAMM CCN1C(=O)CCc2cc([N-]S(=O)(=O)c3cccc(F)c3)ccc21 ZINC000008962371 211023808 /nfs/dbraw/zinc/02/38/08/211023808.db2.gz TUPOZMPAMNPNEE-UHFFFAOYSA-N -1 1 348.399 2.926 50 0 EFAAMM Cc1ccccc1NC(=O)CSc1nc2c(c(=O)[n-]1)CCCC2 ZINC000008844252 211011064 /nfs/dbraw/zinc/01/10/64/211011064.db2.gz XPUBXQFGIRTNBH-UHFFFAOYSA-N -1 1 329.425 2.688 50 0 EFAAMM O=C1C[C@H](c2cccc(O)c2)c2c(=O)[n-]c(-c3ccccc3)nc2N1 ZINC000008770252 211004248 /nfs/dbraw/zinc/00/42/48/211004248.db2.gz RKVHDBQRYXYSKO-CQSZACIVSA-N -1 1 333.347 2.617 50 0 EFAAMM Cc1cc(=O)[n-]c(Sc2c(C)c3cc4c(cc3[nH]c2=O)OCO4)n1 ZINC000005095357 210388203 /nfs/dbraw/zinc/38/82/03/210388203.db2.gz RGTKDOLUQPAOEB-UHFFFAOYSA-N -1 1 343.364 2.520 50 0 EFAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NC3CC3)cc2)cc1 ZINC000004809375 210281369 /nfs/dbraw/zinc/28/13/69/210281369.db2.gz ILGIFSHGKSSLSP-UHFFFAOYSA-N -1 1 330.409 2.688 50 0 EFAAMM CC1(C)COc2cc([N-]S(=O)(=O)c3ccccc3)ccc2NC1=O ZINC000009168733 276140444 /nfs/dbraw/zinc/14/04/44/276140444.db2.gz UODRSZRKSNJYQN-UHFFFAOYSA-N -1 1 346.408 2.845 50 0 EFAAMM CC(C)n1cnnc1CN1CCC[C@@H](c2ccc(C(=O)[O-])cc2)C1 ZINC000095381221 278140930 /nfs/dbraw/zinc/14/09/30/278140930.db2.gz SSCQXJBZSNVFLF-MRXNPFEDSA-N -1 1 328.416 2.937 50 0 EFAAMM C[C@@H]1C[C@H](C)C[N@@H+]([C@@H](C(=O)[O-])c2cn(C)c3ccc(C(=O)[O-])cc23)C1 ZINC000036359751 297362089 /nfs/dbraw/zinc/36/20/89/297362089.db2.gz FBJJZEALDGNRJF-BWACUDIHSA-N -1 1 344.411 2.980 50 0 EFAAMM C[C@@H]1C[C@H](C)C[N@@H+]([C@H](C(=O)[O-])c2cn(C)c3cc(C(=O)[O-])ccc23)C1 ZINC000036354489 297362194 /nfs/dbraw/zinc/36/21/94/297362194.db2.gz DDCQYTSHZCGLTP-JKDFXYPNSA-N -1 1 344.411 2.980 50 0 EFAAMM COc1ccc(OCCS(=O)(=O)[N-]c2ccc(C(C)=O)cc2)cc1 ZINC000070637779 472500307 /nfs/dbraw/zinc/50/03/07/472500307.db2.gz SXYMJCUWAYJGRL-UHFFFAOYSA-N -1 1 349.408 2.719 50 0 EFAAMM COC(=O)C[C@H](c1c(Cc2ccccc2)[n-][nH]c1=O)c1ccncc1 ZINC000096114435 473305027 /nfs/dbraw/zinc/30/50/27/473305027.db2.gz CVBFVMUHILIJDJ-HNNXBMFYSA-N -1 1 337.379 2.796 50 0 biogenic EFAAMM COC(=O)C[C@H](c1ccc([O-])c(Cl)c1)c1oc(C)cc(=O)c1O ZINC000096114075 473305879 /nfs/dbraw/zinc/30/58/79/473305879.db2.gz SZMGWOOWHJUCFE-SNVBAGLBSA-N -1 1 338.743 2.708 50 0 biogenic EFAAMM COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000000071630 471319954 /nfs/dbraw/zinc/31/99/54/471319954.db2.gz ZWCKHUIIAOEIOY-UHFFFAOYSA-N -1 1 341.772 2.848 50 0 EFAAMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)OC)cc2)cc1 ZINC000000239846 471339245 /nfs/dbraw/zinc/33/92/45/471339245.db2.gz QDIBZSNMNGVYFC-UHFFFAOYSA-N -1 1 335.381 2.673 50 0 EFAAMM COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000000283007 471343689 /nfs/dbraw/zinc/34/36/89/471343689.db2.gz URVMQNGLXOXTJA-UHFFFAOYSA-N -1 1 325.773 2.927 50 0 EFAAMM COc1ccc(NC(=O)c2cc3ccc([O-])cc3oc2=O)cc1OC ZINC000000424127 471358299 /nfs/dbraw/zinc/35/82/99/471358299.db2.gz UKKPJJCCMAAACD-UHFFFAOYSA-N -1 1 341.319 2.768 50 0 biogenic EFAAMM COC(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccc(OC)cc2)c1 ZINC000000860482 471377012 /nfs/dbraw/zinc/37/70/12/471377012.db2.gz NXPCCMVUKBCPFJ-UHFFFAOYSA-N -1 1 335.381 2.591 50 0 EFAAMM O=C(Nc1ccc(F)c(F)c1)c1c([O-])n2c3c(cccc3c1=O)CC2 ZINC000001299445 471385567 /nfs/dbraw/zinc/38/55/67/471385567.db2.gz ZESQLGRSLOXRGV-UHFFFAOYSA-N -1 1 342.301 2.794 50 0 EFAAMM Cc1ccc(C(=O)NC2CC2)cc1S(=O)(=O)[N-]c1ccccc1 ZINC000002881653 471426683 /nfs/dbraw/zinc/42/66/83/471426683.db2.gz SEKPYFFOEUJVAR-UHFFFAOYSA-N -1 1 330.409 2.688 50 0 EFAAMM O=C(Nc1nc2c(c(=O)[n-]1)CCCC2)c1cccc(C(F)(F)F)c1 ZINC000004002872 471457090 /nfs/dbraw/zinc/45/70/90/471457090.db2.gz OGZFRZIGBZADOA-UHFFFAOYSA-N -1 1 337.301 2.920 50 0 EFAAMM CCCNc1nc2ccccn2c(=O)c1C=C1SC(=S)[N-]C1=O ZINC000004185042 471460986 /nfs/dbraw/zinc/46/09/86/471460986.db2.gz FHWURJVRDUYYKO-NTMALXAHSA-N -1 1 346.437 2.846 50 0 EFAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1Cc1cccc2ccccc21 ZINC000004818481 471474890 /nfs/dbraw/zinc/47/48/90/471474890.db2.gz BNHSTSPURXOSQP-UHFFFAOYSA-N -1 1 335.407 2.659 50 0 EFAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2C)cc1C(N)=O ZINC000004853696 471477835 /nfs/dbraw/zinc/47/78/35/471477835.db2.gz PGWQYMOHMZKQAH-UHFFFAOYSA-N -1 1 338.816 2.857 50 0 EFAAMM Cc1ccc([N-]S(=O)(=O)c2ccccc2)cc1N1CCCC1=O ZINC000005329523 471499816 /nfs/dbraw/zinc/49/98/16/471499816.db2.gz RQFNWOVTRSBDDG-UHFFFAOYSA-N -1 1 330.409 2.923 50 0 EFAAMM COc1cc(=O)[n-]c(SCC(=O)C23CC4CC(CC(C4)C2)C3)n1 ZINC000005462257 471507050 /nfs/dbraw/zinc/50/70/50/471507050.db2.gz XLGUSBRFIFLRGU-UHFFFAOYSA-N -1 1 334.441 2.656 50 0 EFAAMM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(C(N)=O)cc2)cc1 ZINC000005521996 471509982 /nfs/dbraw/zinc/50/99/82/471509982.db2.gz NJVXLKJLBYSFRO-UHFFFAOYSA-N -1 1 332.425 2.884 50 0 EFAAMM CCn1c(=S)[n-]nc1[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1 ZINC000005679288 471516541 /nfs/dbraw/zinc/51/65/41/471516541.db2.gz SUQXVXZIPDXCSQ-QMMMGPOBSA-N -1 1 346.865 2.653 50 0 EFAAMM COc1ccc(OC)c(S(=O)(=O)[N-]c2cc(C)ccc2F)c1 ZINC000006328480 471540906 /nfs/dbraw/zinc/54/09/06/471540906.db2.gz OPJMPEQFRIBWME-UHFFFAOYSA-N -1 1 325.361 2.952 50 0 EFAAMM C[C@H]1CCc2c(sc3c2-c2nnc([S-])n2-c2nnc(S)n2-3)C1 ZINC000006416692 471544296 /nfs/dbraw/zinc/54/42/96/471544296.db2.gz HBJDWRDTANADJF-YFKPBYRVSA-N -1 1 348.482 2.592 50 0 EFAAMM C[C@H]1CCc2c(sc3c2-c2nnc(S)n2-c2nnc([S-])n2-3)C1 ZINC000006416692 471544298 /nfs/dbraw/zinc/54/42/98/471544298.db2.gz HBJDWRDTANADJF-YFKPBYRVSA-N -1 1 348.482 2.592 50 0 EFAAMM CSc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(N)=O)c1 ZINC000006702682 471560650 /nfs/dbraw/zinc/56/06/50/471560650.db2.gz CGFLTMKXKAPSLP-UHFFFAOYSA-N -1 1 336.438 2.617 50 0 EFAAMM CCSc1ncc(Cl)c(C(=O)[N-]c2nnc(CC)s2)n1 ZINC000006810483 471571479 /nfs/dbraw/zinc/57/14/79/471571479.db2.gz TUGMBKUJMLLUBP-UHFFFAOYSA-N -1 1 329.838 2.908 50 0 EFAAMM COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1C(=O)NC(C)C ZINC000013681500 471837738 /nfs/dbraw/zinc/83/77/38/471837738.db2.gz KKUQYMSKQLZUOT-UHFFFAOYSA-N -1 1 348.424 2.634 50 0 EFAAMM CC(=O)N1CCc2ccc([N-]S(=O)(=O)c3ccc(F)cc3C)cc21 ZINC000013697063 471838531 /nfs/dbraw/zinc/83/85/31/471838531.db2.gz BKLHANVIXHODOB-UHFFFAOYSA-N -1 1 348.399 2.844 50 0 EFAAMM Cc1cc(NC(=O)c2cc(C)cc(C)c2)n(-c2nc(C)cc(=O)[n-]2)n1 ZINC000015881315 471920954 /nfs/dbraw/zinc/92/09/54/471920954.db2.gz BSIUGBQOVZOUBW-UHFFFAOYSA-N -1 1 337.383 2.854 50 0 EFAAMM CSc1ccc([C@H]2CC(=O)Nc3nc(SC)[n-]c(=O)c32)cc1 ZINC000017723237 471963826 /nfs/dbraw/zinc/96/38/26/471963826.db2.gz YJRFNRUNJBPOOZ-SNVBAGLBSA-N -1 1 333.438 2.688 50 0 EFAAMM CCOC(=O)c1cnc(Nc2ccc(Cl)cc2Cl)[n-]c1=O ZINC000018077572 471968894 /nfs/dbraw/zinc/96/88/94/471968894.db2.gz JSQPZLKZYRDOBG-UHFFFAOYSA-N -1 1 328.155 2.997 50 0 EFAAMM CCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)NC2CCCCC2)n1 ZINC000044389131 472304268 /nfs/dbraw/zinc/30/42/68/472304268.db2.gz BQFXHSVOBYMLHV-UHFFFAOYSA-N -1 1 344.419 2.693 50 0 EFAAMM COc1ccccc1N1CCN(C(=O)c2ncccc2[O-])CC1(C)C ZINC000077393401 472520030 /nfs/dbraw/zinc/52/00/30/472520030.db2.gz YIMCOUHUYMRKIG-UHFFFAOYSA-N -1 1 341.411 2.537 50 0 EFAAMM CCN(CC)C(=O)c1cnc(C23CC4CC(CC(C4)C2)C3)[n-]c1=O ZINC000091848976 472816234 /nfs/dbraw/zinc/81/62/34/472816234.db2.gz RDTCLYUWYJZYNA-UHFFFAOYSA-N -1 1 329.444 2.720 50 0 EFAAMM CSc1ccccc1[N-]C(=O)c1nnn(-c2ccc(C)cc2)n1 ZINC000075163415 473143143 /nfs/dbraw/zinc/14/31/43/473143143.db2.gz IDGSAEYAQQPSTL-UHFFFAOYSA-N -1 1 325.397 2.945 50 0 EFAAMM Cc1noc(C)c1CN(C)CCC(=O)Nc1ccsc1C(=O)[O-] ZINC000252491502 474676552 /nfs/dbraw/zinc/67/65/52/474676552.db2.gz LNPUSHKJSGLNHE-UHFFFAOYSA-N -1 1 337.401 2.512 50 0 EFAAMM C[C@H]1CCCC[N@H+]1C1CN(CCCOc2ccc(C(=O)[O-])cc2)C1 ZINC000252507816 474685632 /nfs/dbraw/zinc/68/56/32/474685632.db2.gz WUHIMYDMEWUENY-HNNXBMFYSA-N -1 1 332.444 2.712 50 0 EFAAMM CN(C(=O)c1cncc([O-])c1)[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1 ZINC000273599633 474985208 /nfs/dbraw/zinc/98/52/08/474985208.db2.gz XYVDTTYAQZHZRQ-NVXWUHKLSA-N -1 1 330.359 2.919 50 0 EFAAMM O=C([O-])Cn1ccc([C@@H]2CCCN(Cc3cccc(O)c3Cl)C2)n1 ZINC000426667359 477735060 /nfs/dbraw/zinc/73/50/60/477735060.db2.gz JGKHFHHLYMVMMM-GFCCVEGCSA-N -1 1 349.818 2.706 50 0 EFAAMM COc1ccc2c(c1)[C@H](C)N(C(=O)c1cnc(C3CC3)[n-]c1=O)CC2 ZINC000426496756 537010080 /nfs/dbraw/zinc/01/00/80/537010080.db2.gz AZMOFFPLLUKAOY-NSHDSACASA-N -1 1 339.395 2.828 50 0 EFAAMM COC(=O)c1cnc(-c2nc3sc(C(C)(C)C)cc3c(=O)[n-]2)cn1 ZINC000685940491 550196897 /nfs/dbraw/zinc/19/68/97/550196897.db2.gz MGYGPPXCZPUSJY-UHFFFAOYSA-N -1 1 344.396 2.938 50 0 EFAAMM CS(=O)(=O)[N-]c1ccc(-c2cc(OC(F)(F)F)ccc2O)cn1 ZINC001772710408 1249298014 /nfs/dbraw/zinc/29/80/14/1249298014.db2.gz QYYXWGHVMWMSPF-UHFFFAOYSA-N -1 1 348.302 2.724 50 0 EFAAMM Cc1cc(C)n(CC2(CNC(=O)Cc3ccc([O-])c(Cl)c3)CC2)n1 ZINC001772711343 1249300576 /nfs/dbraw/zinc/30/05/76/1249300576.db2.gz XYMYPIGAYUTBLS-UHFFFAOYSA-N -1 1 347.846 2.998 50 0 EFAAMM CCn1c2ccccc2c([O-])c(C(=O)NCCc2ccccc2)c1=O ZINC000013116859 1249478268 /nfs/dbraw/zinc/47/82/68/1249478268.db2.gz XHGWFQFQHFILFW-UHFFFAOYSA-N -1 1 336.391 2.700 50 0 EFAAMM CCn1c([O-])c(C(=O)NCCc2ccccc2)c(=O)c2ccccc21 ZINC000013116859 1249478295 /nfs/dbraw/zinc/47/82/95/1249478295.db2.gz XHGWFQFQHFILFW-UHFFFAOYSA-N -1 1 336.391 2.700 50 0 EFAAMM CC[C@@H]([N-]S(=O)(=O)c1c(C)noc1C)c1nc2cc(C)ccc2[nH]1 ZINC000822650322 1265109127 /nfs/dbraw/zinc/10/91/27/1265109127.db2.gz DCRBFUAAVCCDDC-GFCCVEGCSA-N -1 1 348.428 2.906 50 0 EFAAMM CC[C@@H]([N-]S(=O)(=O)c1c(C)noc1C)c1nc2ccc(C)cc2[nH]1 ZINC000822650322 1265109128 /nfs/dbraw/zinc/10/91/28/1265109128.db2.gz DCRBFUAAVCCDDC-GFCCVEGCSA-N -1 1 348.428 2.906 50 0 EFAAMM CCn1c(CN2CCN(c3cccc(C)c3C)CC2)n[n-]c1=S ZINC000019720826 1314527522 /nfs/dbraw/zinc/52/75/22/1314527522.db2.gz IHHVLKYWSLFCER-UHFFFAOYSA-N -1 1 331.489 2.900 50 0 EFAAMM COc1ccc(OC)c([C@@H](C(=O)[O-])N2CCc3sccc3C2)c1 ZINC001506417002 1405759553 /nfs/dbraw/zinc/75/95/53/1405759553.db2.gz JGFJYIONJPEJCS-INIZCTEOSA-N -1 1 333.409 2.949 50 0 EFAAMM Cc1ccc(C[N@H+]2C[C@@]3(C(=O)[O-])C[C@@]3(C(=O)[O-])C2)c2ccccc12 ZINC001704325730 1417906971 /nfs/dbraw/zinc/90/69/71/1417906971.db2.gz MFFBNLGHAJADOI-KDURUIRLSA-N -1 1 325.364 2.510 50 0 EFAAMM Cc1occc1-c1nnc(SCc2nn[n-]n2)n1-c1ccccc1 ZINC000006709527 1423377492 /nfs/dbraw/zinc/37/74/92/1423377492.db2.gz UKBPQTNKTBKARD-UHFFFAOYSA-N -1 1 339.384 2.641 50 0 EFAAMM CC(C)(Cc1ccc(F)cc1)NC(=O)c1ccccc1-c1nnn[n-]1 ZINC000097521933 1424161329 /nfs/dbraw/zinc/16/13/29/1424161329.db2.gz BAZLKVOIPJZJHY-UHFFFAOYSA-N -1 1 339.374 2.757 50 0 EFAAMM CC(C)CN(Cc1ccccn1)C(=O)c1ccccc1-c1nnn[n-]1 ZINC000097775861 1424452408 /nfs/dbraw/zinc/45/24/08/1424452408.db2.gz NLTJWKLDTKUBOU-UHFFFAOYSA-N -1 1 336.399 2.560 50 0 EFAAMM COc1cc(CNc2nn[n-]n2)ccc1OCc1cccc(C)c1 ZINC000009193495 1424768491 /nfs/dbraw/zinc/76/84/91/1424768491.db2.gz KNIPNWKYXVJELI-UHFFFAOYSA-N -1 1 325.372 2.708 50 0 EFAAMM O=C(c1ccccc1-c1nnn[n-]1)N1CC=C(c2ccccc2)CC1 ZINC000097294767 1424802639 /nfs/dbraw/zinc/80/26/39/1424802639.db2.gz MACPUPDNOHPZLY-UHFFFAOYSA-N -1 1 331.379 2.796 50 0 EFAAMM 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CCN(CC)C(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000000571643 201359188 /nfs/dbraw/zinc/35/91/88/201359188.db2.gz ZVAUUMBDAONFRZ-UHFFFAOYSA-N -1 1 332.425 2.969 50 0 EFAAMM C[C@H](Oc1ccccc1CN(C)Cc1cc(C2CC2)[nH]n1)C(=O)[O-] ZINC000215081374 241105312 /nfs/dbraw/zinc/10/53/12/241105312.db2.gz QJXQRWXUIRLKKN-LBPRGKRZSA-N -1 1 329.400 2.771 50 0 EFAAMM COc1ccc(CN2CC(c3nc4ccccc4[nH]3)C2)cc1C(=O)[O-] ZINC000215494015 241128548 /nfs/dbraw/zinc/12/85/48/241128548.db2.gz OZOKYDUGFLNIFI-UHFFFAOYSA-N -1 1 337.379 2.869 50 0 EFAAMM O=C(N[C@H](c1cnc2ccccc2c1)C1CC(O)C1)c1ncccc1[O-] ZINC000218850928 241348640 /nfs/dbraw/zinc/34/86/40/241348640.db2.gz RSAQQGUDPHKKIK-RWKZGTHUSA-N -1 1 349.390 2.577 50 0 EFAAMM O=C(N[C@H]1CCOC[C@H]1C1CCOCC1)c1ccc(Cl)cc1[O-] ZINC000218968427 241355764 /nfs/dbraw/zinc/35/57/64/241355764.db2.gz YGKCQTUVMGPOGM-GJZGRUSLSA-N -1 1 339.819 2.607 50 0 EFAAMM CC(=O)Nc1ccc(C(=O)N2C[C@H]3[C@@H](C2)C2CCC3CC2)c([O-])c1 ZINC000071405629 203095462 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CCOc1cn(-c2ccc(F)cc2)nc1C(=O)[N-]c1nnc(C)s1 ZINC000011694368 211237450 /nfs/dbraw/zinc/23/74/50/211237450.db2.gz KENFGGLMWHKXOM-UHFFFAOYSA-N -1 1 347.375 2.822 50 0 EFAAMM CCOC(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccc(OC)cc2)c1 ZINC000010112333 211148966 /nfs/dbraw/zinc/14/89/66/211148966.db2.gz WWPMMWXRDVEVHR-UHFFFAOYSA-N -1 1 349.408 2.981 50 0 EFAAMM O=C(NCCCc1nn[n-]n1)N1CCCCC[C@H]1c1cccc(F)c1 ZINC000426648182 257959563 /nfs/dbraw/zinc/95/95/63/257959563.db2.gz RZFPYKFSRONCDK-HNNXBMFYSA-N -1 1 346.410 2.598 50 0 EFAAMM COc1ccc([C@@H]2N[C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1O ZINC000000187774 295228257 /nfs/dbraw/zinc/22/82/57/295228257.db2.gz JRZJFINUEMXOPS-PBHICJAKSA-N -1 1 338.363 2.570 50 0 biogenic EFAAMM Cc1ccc([C@H](C(=O)[O-])N2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000004241784 301778314 /nfs/dbraw/zinc/77/83/14/301778314.db2.gz CLCQDAVXBHICCA-OAHLLOKOSA-N -1 1 334.416 2.673 50 0 EFAAMM Cc1cccc(NC(=O)c2c([O-])n3c4c(cccc4c2=O)CCC3)n1 ZINC000006898376 302004046 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O=c1[nH]c2ccc([N-]S(=O)(=O)c3ccc4c(c3)CCCC4)cc2[nH]1 ZINC000001061301 471380802 /nfs/dbraw/zinc/38/08/02/471380802.db2.gz KLYNOXUHWFTALY-UHFFFAOYSA-N -1 1 343.408 2.536 50 0 EFAAMM CCOc1cc(S(=O)(=O)[N-]c2ccc3c[nH]nc3c2)ccc1F ZINC000001430055 471390534 /nfs/dbraw/zinc/39/05/34/471390534.db2.gz UROUKASIMCBMSS-UHFFFAOYSA-N -1 1 335.360 2.902 50 0 EFAAMM O=C1[N-]C(=S)NC1=Cc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000002078901 471401911 /nfs/dbraw/zinc/40/19/11/471401911.db2.gz BOSULLBFBYZGHT-WJDWOHSUSA-N -1 1 346.415 2.885 50 0 EFAAMM O=C(Nc1nc2c(c(=O)[n-]1)CCCC2)c1ccccc1C(F)(F)F ZINC000004003054 471456896 /nfs/dbraw/zinc/45/68/96/471456896.db2.gz IKXFGZCDXWWYEA-UHFFFAOYSA-N -1 1 337.301 2.920 50 0 EFAAMM CCOC(=O)c1[n-]cnc1C(=O)Nc1ccc(Br)cc1 ZINC000004066915 471459039 /nfs/dbraw/zinc/45/90/39/471459039.db2.gz CQLCBLHFCIJLJS-UHFFFAOYSA-N -1 1 338.161 2.601 50 0 EFAAMM CCCOc1ccc(Br)cc1/C=C1\NC(=S)[N-]C1=O ZINC000004093713 471460406 /nfs/dbraw/zinc/46/04/06/471460406.db2.gz PMPDZOFDQNAADH-YFHOEESVSA-N 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/nfs/dbraw/zinc/47/90/44/471479044.db2.gz MMXLCUXCFDCORK-UHFFFAOYSA-N -1 1 342.380 2.876 50 0 EFAAMM O=C(CSc1n[nH]c(-c2ccccc2)n1)c1ccc([O-])cc1O ZINC000005060857 471485317 /nfs/dbraw/zinc/48/53/17/471485317.db2.gz QKYBIHYRNILZDG-UHFFFAOYSA-N -1 1 327.365 2.858 50 0 EFAAMM CC(=O)N1CCCc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc21 ZINC000005252341 471495670 /nfs/dbraw/zinc/49/56/70/471495670.db2.gz SFXCQOBWLAENRR-UHFFFAOYSA-N -1 1 348.399 2.926 50 0 EFAAMM COc1ccc([N-]S(=O)(=O)c2ccccc2)cc1N1CCCC1=O ZINC000005329627 471499738 /nfs/dbraw/zinc/49/97/38/471499738.db2.gz OSFBWJJSUYBRLO-UHFFFAOYSA-N -1 1 346.408 2.623 50 0 EFAAMM [O-]c1ccc(I)cc1I ZINC000005784698 471520368 /nfs/dbraw/zinc/52/03/68/471520368.db2.gz DAHRRUMUNVQEOB-UHFFFAOYSA-N -1 1 345.905 2.601 50 0 EFAAMM O=S(=O)([N-]c1ccc2c(c1)nc1n2CCOC1)c1ccc(F)cc1 ZINC000006184595 471535144 /nfs/dbraw/zinc/53/51/44/471535144.db2.gz ZJMBBJLVIHDCCE-UHFFFAOYSA-N -1 1 347.371 2.506 50 0 EFAAMM O=c1c(-c2ccccc2)n[n-]c(O)c1[S@@](=O)c1ccc(Cl)cc1 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O=c1oc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2s1 ZINC000000073638 258047169 /nfs/dbraw/zinc/04/71/69/258047169.db2.gz AWHHFSRPCDUUJR-UHFFFAOYSA-N -1 1 325.342 2.794 50 0 EFAAMM O=C(N[C@@H]1COC2(C1)CCCCC2)c1nc2ccccc2c(=O)[n-]1 ZINC000299773388 258085351 /nfs/dbraw/zinc/08/53/51/258085351.db2.gz GSIUMDGAOWFVPS-LBPRGKRZSA-N -1 1 327.384 2.557 50 0 EFAAMM O=C(Cc1ccc([O-])c(Cl)c1)NCCCn1nccc1C1CC1 ZINC000299766291 258081542 /nfs/dbraw/zinc/08/15/42/258081542.db2.gz IEPMZPIVKRGJNX-UHFFFAOYSA-N -1 1 333.819 2.869 50 0 EFAAMM Cc1ccc([C@@H]2C(S(C)(=O)=O)=C([O-])C(=O)N2c2ccccc2)cc1 ZINC000019830665 278846344 /nfs/dbraw/zinc/84/63/44/278846344.db2.gz HZWWJFMIPTVGNF-OAHLLOKOSA-N -1 1 343.404 2.897 50 0 EFAAMM O=C([O-])[C@@H]1Cc2ccccc2CN1Cc1cnc(-c2ccco2)nc1 ZINC000216178973 280071892 /nfs/dbraw/zinc/07/18/92/280071892.db2.gz NZKJONVMGZZCQP-INIZCTEOSA-N -1 1 335.363 2.748 50 0 EFAAMM O=C(c1cnc(-c2cccnc2)[n-]c1=O)N1CCC[C@H]1c1ccccc1 ZINC000096152022 280226627 /nfs/dbraw/zinc/22/66/27/280226627.db2.gz MKIWVWPENPGOKE-KRWDZBQOSA-N -1 1 346.390 2.809 50 0 EFAAMM Cc1cc(C)c(C)c(S(=O)(=O)[N-]c2ccc(C(N)=O)cc2)c1C ZINC000006471428 301180648 /nfs/dbraw/zinc/18/06/48/301180648.db2.gz WNSXTRPLMDKPAC-UHFFFAOYSA-N -1 1 332.425 2.820 50 0 EFAAMM Cc1ccnc(NC(=O)c2c([O-])n3c4c(cccc4c2=O)CCC3)c1 ZINC000001259048 302277978 /nfs/dbraw/zinc/27/79/78/302277978.db2.gz HYCXXMARULJTDJ-UHFFFAOYSA-N -1 1 335.363 2.609 50 0 EFAAMM Cc1ccc(OC2(C(=O)[O-])CCN(Cc3ccncc3)CC2)cc1 ZINC000082157215 473297296 /nfs/dbraw/zinc/29/72/96/473297296.db2.gz SJSNMSCQNZULGL-UHFFFAOYSA-N -1 1 326.396 2.888 50 0 EFAAMM COC(=O)C[C@H](c1c(Cc2ccccc2)[n-][nH]c1=O)c1cccnc1 ZINC000096115881 473304569 /nfs/dbraw/zinc/30/45/69/473304569.db2.gz UAARBACWDFCZOY-HNNXBMFYSA-N -1 1 337.379 2.796 50 0 biogenic EFAAMM COC(=O)C[C@@H](c1ccc([O-])c(Cl)c1)c1oc(C)cc(=O)c1O ZINC000096114074 473305537 /nfs/dbraw/zinc/30/55/37/473305537.db2.gz SZMGWOOWHJUCFE-JTQLQIEISA-N -1 1 338.743 2.708 50 0 biogenic EFAAMM COC(=O)C[C@@H](c1c(Cc2ccccc2)[n-][nH]c1=O)c1cccnc1 ZINC000096115882 473305715 /nfs/dbraw/zinc/30/57/15/473305715.db2.gz UAARBACWDFCZOY-OAHLLOKOSA-N -1 1 337.379 2.796 50 0 biogenic EFAAMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(F)c(F)c2)cc1 ZINC000000168656 471330617 /nfs/dbraw/zinc/33/06/17/471330617.db2.gz KEDHWMBINPXURB-UHFFFAOYSA-N -1 1 326.324 2.724 50 0 EFAAMM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(C)c1 ZINC000000202252 471334528 /nfs/dbraw/zinc/33/45/28/471334528.db2.gz QTVKBNHNENBSAY-UHFFFAOYSA-N -1 1 332.381 2.549 50 0 EFAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(F)c(F)c2)cc1OC ZINC000000249190 471340582 /nfs/dbraw/zinc/34/05/82/471340582.db2.gz HMMROQXXLSAPGM-UHFFFAOYSA-N -1 1 329.324 2.783 50 0 EFAAMM CS(=O)(=O)C1=C([O-])C(=O)N(c2ccccc2)[C@H]1c1ccccc1 ZINC000000310595 471345902 /nfs/dbraw/zinc/34/59/02/471345902.db2.gz XFSJRYNTZUUCHM-AWEZNQCLSA-N -1 1 329.377 2.589 50 0 EFAAMM COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)c1ccc([O-])cc1O ZINC000000358200 471350437 /nfs/dbraw/zinc/35/04/37/471350437.db2.gz QCHPFIFYJYDMMO-OAHLLOKOSA-N -1 1 344.319 2.600 50 0 biogenic EFAAMM CC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccccc3C)ccc21 ZINC000000428691 471359114 /nfs/dbraw/zinc/35/91/14/471359114.db2.gz RJACZRMSMMACLC-UHFFFAOYSA-N -1 1 330.409 2.705 50 0 EFAAMM Cn1c(=O)oc2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc21 ZINC000000814703 471376023 /nfs/dbraw/zinc/37/60/23/471376023.db2.gz HBRXFMMOABLOMX-UHFFFAOYSA-N -1 1 338.772 2.586 50 0 EFAAMM O=C(Nc1ccc(O)cc1)c1c([O-])n2c3c(cccc3c1=O)CCC2 ZINC000001321350 471385069 /nfs/dbraw/zinc/38/50/69/471385069.db2.gz SGLANZNILBDBRN-UHFFFAOYSA-N -1 1 336.347 2.611 50 0 EFAAMM COc1ccc(NC(=O)c2c([O-])n3c4c(cccc4c2=O)CC3)cc1 ZINC000001317866 471385383 /nfs/dbraw/zinc/38/53/83/471385383.db2.gz WXGSFTVYPGFAGK-UHFFFAOYSA-N -1 1 336.347 2.524 50 0 EFAAMM COc1ccc(S(=O)(=O)Nc2c3ccccc3[nH]c2C(=O)[O-])cc1 ZINC000002340299 471405334 /nfs/dbraw/zinc/40/53/34/471405334.db2.gz BGDXPGVQUIEBSI-UHFFFAOYSA-N -1 1 346.364 2.676 50 0 EFAAMM COC(=O)c1[n-]c(C(=O)OC)c(CC(F)(F)F)c1CC(F)(F)F ZINC000002519545 471409764 /nfs/dbraw/zinc/40/97/64/471409764.db2.gz IBADBUJZSCSEPJ-UHFFFAOYSA-N -1 1 347.211 2.798 50 0 EFAAMM Cc1ccc(S(=O)(=O)c2cc3ccc([O-])cc3oc2=O)cc1C ZINC000002687258 471416101 /nfs/dbraw/zinc/41/61/01/471416101.db2.gz KCIUGRNFJVRBOL-UHFFFAOYSA-N -1 1 330.361 2.948 50 0 EFAAMM O=C1CCc2cc([N-]S(=O)(=O)c3ccccc3)cc3c2N1CCC3 ZINC000005154088 471487772 /nfs/dbraw/zinc/48/77/72/471487772.db2.gz DYHUDHGNAOMYQK-UHFFFAOYSA-N -1 1 342.420 2.713 50 0 EFAAMM Cc1ccccc1[N-]S(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CC2 ZINC000005153593 471487960 /nfs/dbraw/zinc/48/79/60/471487960.db2.gz WNEDRLVNNVJCSJ-UHFFFAOYSA-N -1 1 342.420 2.631 50 0 EFAAMM C[C@H](Oc1ccc2c(c1)OCO2)c1n[n-]c(=S)n1C[C@@H]1CCCO1 ZINC000006007607 471529151 /nfs/dbraw/zinc/52/91/51/471529151.db2.gz DEQBAKNAIBEMMM-JQWIXIFHSA-N -1 1 349.412 2.988 50 0 EFAAMM CCOc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)OC)c2)cc1 ZINC000006706521 471561588 /nfs/dbraw/zinc/56/15/88/471561588.db2.gz QMZMICNXJYSILN-UHFFFAOYSA-N -1 1 335.381 2.673 50 0 EFAAMM CCn1cc(S(=O)(=O)[N-]c2ccc(Br)cc2F)cn1 ZINC000006741137 471564754 /nfs/dbraw/zinc/56/47/54/471564754.db2.gz YQIOMRQOXLBXHZ-UHFFFAOYSA-N -1 1 348.197 2.605 50 0 EFAAMM COc1cccc([N-]S(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1 ZINC000007708161 471632642 /nfs/dbraw/zinc/63/26/42/471632642.db2.gz FEELCSNAASKWJD-UHFFFAOYSA-N -1 1 346.408 2.623 50 0 EFAAMM O=C1[N-]C(=S)NC(=O)[C@@]12Cc1c(Cl)cccc1N1CCCC[C@H]12 ZINC000008742981 471704250 /nfs/dbraw/zinc/70/42/50/471704250.db2.gz FWVYCOIGONZZQD-LBPRGKRZSA-N -1 1 349.843 2.613 50 0 EFAAMM O=C1[N-]C(=S)NC(=O)[C@]12Cc1c(Cl)cccc1N1CCCC[C@H]12 ZINC000008742981 471704252 /nfs/dbraw/zinc/70/42/52/471704252.db2.gz FWVYCOIGONZZQD-LBPRGKRZSA-N -1 1 349.843 2.613 50 0 EFAAMM CC(=O)N1CCCc2ccc([N-]S(=O)(=O)c3ccccc3)cc21 ZINC000009708655 471720793 /nfs/dbraw/zinc/72/07/93/471720793.db2.gz SSXGOYLTJLFBLP-UHFFFAOYSA-N -1 1 330.409 2.787 50 0 EFAAMM CC(C)c1cc(=O)[n-]c(SCC(=O)N2CCCc3ccccc32)n1 ZINC000010382496 471734938 /nfs/dbraw/zinc/73/49/38/471734938.db2.gz AGNYNXHGXFBPTK-UHFFFAOYSA-N -1 1 343.452 2.965 50 0 EFAAMM CCS(=O)(=O)c1ccc([O-])c(Nc2nc(C)nc3c2CCC3)c1 ZINC000011907816 471761908 /nfs/dbraw/zinc/76/19/08/471761908.db2.gz SREZKKAHKKIAPP-UHFFFAOYSA-N -1 1 333.413 2.517 50 0 EFAAMM CCc1c(C)sc2[n-]c(=S)n(NC(=O)c3cccnc3)c(=O)c12 ZINC000013950210 471845889 /nfs/dbraw/zinc/84/58/89/471845889.db2.gz CNWJLVCISYRIQM-UHFFFAOYSA-N -1 1 346.437 2.770 50 0 EFAAMM CCCc1cc(=O)[n-]c(SCC(=O)Nc2ccc(F)c(F)c2)n1 ZINC000017746467 471963505 /nfs/dbraw/zinc/96/35/05/471963505.db2.gz QHBUVUHJYQGOSF-UHFFFAOYSA-N -1 1 339.367 2.731 50 0 EFAAMM C[C@@H]1CCCCN1C(=O)CSc1nc(-c2ccccc2)cc(=O)[n-]1 ZINC000018021879 471966841 /nfs/dbraw/zinc/96/68/41/471966841.db2.gz ILZQJTDKIRMNMZ-CYBMUJFWSA-N -1 1 343.452 2.930 50 0 EFAAMM CCN(CC)c1ccc(NC(=O)CSc2nc(C)cc(=O)[n-]2)cc1 ZINC000018212498 471972624 /nfs/dbraw/zinc/97/26/24/471972624.db2.gz KXEFCMFPOYOYRY-UHFFFAOYSA-N -1 1 346.456 2.655 50 0 EFAAMM O=C(CSc1nc(-c2ccccc2)cc(=O)[n-]1)NC1CCCC1 ZINC000018324609 471975050 /nfs/dbraw/zinc/97/50/50/471975050.db2.gz NNDLJUCSSZQYJV-UHFFFAOYSA-N -1 1 329.425 2.588 50 0 EFAAMM O=c1c2ccccc2[n-]c(=S)n1CCN1CCc2ccccc2C1 ZINC000020154002 471986405 /nfs/dbraw/zinc/98/64/05/471986405.db2.gz AQIQTUMNNCTEHO-UHFFFAOYSA-N -1 1 337.448 2.744 50 0 EFAAMM Cc1ccccc1-c1noc(C[N-]S(=O)(=O)c2cccs2)n1 ZINC000041152587 472048589 /nfs/dbraw/zinc/04/85/89/472048589.db2.gz VLOFPUJERLFKGZ-UHFFFAOYSA-N -1 1 335.410 2.585 50 0 EFAAMM COCc1nc2cc([N-]S(=O)(=O)c3ccc(OC)cc3)ccc2[nH]1 ZINC000044917401 472353090 /nfs/dbraw/zinc/35/30/90/472353090.db2.gz WNBAKIOPLIJMKZ-UHFFFAOYSA-N -1 1 347.396 2.519 50 0 EFAAMM O=S(=O)(c1cccc(C(F)(F)F)c1)c1c[nH]c(=S)nc1[O-] ZINC000057509342 472447706 /nfs/dbraw/zinc/44/77/06/472447706.db2.gz YZJAUFNHIXAROC-UHFFFAOYSA-N -1 1 336.316 2.696 50 0 EFAAMM O=c1[n-]c(=S)[nH]cc1S(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000057509342 472447712 /nfs/dbraw/zinc/44/77/12/472447712.db2.gz YZJAUFNHIXAROC-UHFFFAOYSA-N -1 1 336.316 2.696 50 0 EFAAMM CCCCn1nc(CNc2ccc(Br)cc2)[n-]c1=O ZINC000061718266 472714977 /nfs/dbraw/zinc/71/49/77/472714977.db2.gz PVOAKIUPZDPFGR-UHFFFAOYSA-N -1 1 325.210 2.746 50 0 EFAAMM Cc1cccc(CNC(=O)c2cnc(-c3cccnc3)[n-]c2=O)c1C ZINC000091288954 472753083 /nfs/dbraw/zinc/75/30/83/472753083.db2.gz ZDAHHCLWFADVPX-UHFFFAOYSA-N -1 1 334.379 2.791 50 0 EFAAMM Cc1ccc(-c2ncc(C(=O)N(C)[C@H](C)c3ccccn3)c(=O)[n-]2)cc1 ZINC000091351231 472758618 /nfs/dbraw/zinc/75/86/18/472758618.db2.gz VQZZHFXTLZYGHO-CQSZACIVSA-N -1 1 348.406 2.974 50 0 EFAAMM CC(C)(C)OC(=O)[C@@H]1[C@H](c2ccccc2)c2c([n-][nH]c2=O)C[C@@]1(C)O ZINC000105989269 472813946 /nfs/dbraw/zinc/81/39/46/472813946.db2.gz LVWKBJAVDMKSPP-FRIZHTMISA-N -1 1 344.411 2.512 50 0 EFAAMM C[C@H](Oc1ccc(CN2CCC(CCO)CC2)cc1Cl)C(=O)[O-] ZINC000222725055 474173196 /nfs/dbraw/zinc/17/31/96/474173196.db2.gz FUMWJVZMOKTJND-LBPRGKRZSA-N -1 1 341.835 2.786 50 0 EFAAMM CN(C(=O)c1cncc([O-])c1)[C@H]1CCO[C@H](c2ccc(F)cc2)C1 ZINC000273599636 474983883 /nfs/dbraw/zinc/98/38/83/474983883.db2.gz XYVDTTYAQZHZRQ-RDJZCZTQSA-N -1 1 330.359 2.919 50 0 EFAAMM Nc1nc2c(c(=O)[n-]1)[C@H](c1ccc(-c3ccccc3)cc1)CC(=O)N2 ZINC000585655810 546372021 /nfs/dbraw/zinc/37/20/21/546372021.db2.gz RUOYBEIUTJMFSP-AWEZNQCLSA-N -1 1 332.363 2.736 50 0 EFAAMM CCOc1cccc([C@H]2CC(=O)Nc3nc(SC)[n-]c(=O)c32)c1 ZINC000670416155 547486581 /nfs/dbraw/zinc/48/65/81/547486581.db2.gz SNZXPLRLPHKPNP-LLVKDONJSA-N -1 1 331.397 2.777 50 0 EFAAMM Cc1ncc(CN(CC(=O)[O-])C(=O)[C@H](c2ccccc2)C(C)C)[nH]1 ZINC001772703590 1249286477 /nfs/dbraw/zinc/28/64/77/1249286477.db2.gz HCESDNSEGJCUOE-KRWDZBQOSA-N -1 1 329.400 2.571 50 0 EFAAMM O=C([O-])c1c(N2CC(N3CCCCC3)C2)noc1-c1ccccc1 ZINC001772707404 1249294486 /nfs/dbraw/zinc/29/44/86/1249294486.db2.gz SIFMMMWVILNPEV-UHFFFAOYSA-N -1 1 327.384 2.714 50 0 EFAAMM O=C(N[C@H](Cn1cccn1)c1ccccc1)c1ccc([O-])cc1F ZINC000828912080 1267971746 /nfs/dbraw/zinc/97/17/46/1267971746.db2.gz UXXGXBVLLPOQJF-QGZVFWFLSA-N -1 1 325.343 2.899 50 0 EFAAMM CC1(C)SC(=S)N(N)[C@H]1N([O-])C(=O)Nc1cccc(Cl)c1 ZINC000000262387 1302388309 /nfs/dbraw/zinc/38/83/09/1302388309.db2.gz YXEBCLXSJYKLLY-VIFPVBQESA-N -1 1 346.865 2.875 50 0 EFAAMM CS(=O)(=O)c1cccnc1-c1cc(OC(F)(F)F)ccc1[O-] ZINC001244457050 1314382645 /nfs/dbraw/zinc/38/26/45/1314382645.db2.gz WJQOXIRNYKAPOK-UHFFFAOYSA-N -1 1 333.287 2.756 50 0 EFAAMM O=C(c1ccccc1-c1nn[n-]n1)N1CCCC[C@H]1c1cccnc1 ZINC000097076264 1423356336 /nfs/dbraw/zinc/35/63/36/1423356336.db2.gz HXJKSUFNANSDOO-INIZCTEOSA-N -1 1 334.383 2.629 50 0 EFAAMM CN(Cc1cccc(-c2nnn[n-]2)c1)C(=O)c1ccc2cc[nH]c2c1 ZINC000218438195 1423712041 /nfs/dbraw/zinc/71/20/41/1423712041.db2.gz PFUZYLQDDFZOTM-UHFFFAOYSA-N -1 1 332.367 2.620 50 0 EFAAMM CN(Cc1noc(C2CCCC2)n1)Cc1cccc(-c2nnn[n-]2)c1 ZINC000244691878 1424712480 /nfs/dbraw/zinc/71/24/80/1424712480.db2.gz JKPCODGYLFDMMW-UHFFFAOYSA-N -1 1 339.403 2.539 50 0 EFAAMM Cc1c(OCc2nnn[n-]2)ccc2c(-c3ccccc3)cc(=O)oc12 ZINC000004294857 1450118792 /nfs/dbraw/zinc/11/87/92/1450118792.db2.gz OIWWRKQOOFJTQH-UHFFFAOYSA-N -1 1 334.335 2.861 50 0 biogenic EFAAMM C=CCn1c([O-])c(C(=O)Nc2ncc(C)s2)c(=O)c2ccccc21 ZINC000006557112 1098107275 /nfs/dbraw/zinc/10/72/75/1098107275.db2.gz FJTSVEZCNNZHGZ-UHFFFAOYSA-N -1 1 341.392 2.910 50 0 EFAAMM CCc1oc(C(=O)N2CCCC[C@H]2C(=O)[O-])cc1CN(CC)CC ZINC000055309081 214305514 /nfs/dbraw/zinc/30/55/14/214305514.db2.gz XSYXHEGGXCOPCR-AWEZNQCLSA-N -1 1 336.432 2.763 50 0 EFAAMM CNC(=O)c1ccc([N-]S(=O)(=O)c2cccc(Cl)c2C)cc1 ZINC000055567335 214330773 /nfs/dbraw/zinc/33/07/73/214330773.db2.gz PMIBXABXTIWROM-UHFFFAOYSA-N -1 1 338.816 2.809 50 0 EFAAMM COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc([O-])c(Cl)c2)C1=O ZINC000004472416 210197413 /nfs/dbraw/zinc/19/74/13/210197413.db2.gz XSVVVCKGALYFJB-KEXZDQNZSA-N -1 1 341.772 2.643 50 0 EFAAMM Cc1cc([O-])c2c(C)c(CC(=O)NCc3ccccc3)c(=O)oc2c1 ZINC000004089210 210117700 /nfs/dbraw/zinc/11/77/00/210117700.db2.gz NDRDMTTVJFNYLS-UHFFFAOYSA-N -1 1 337.375 2.974 50 0 biogenic EFAAMM O=C(Nn1c(=O)c2ccccc2[n-]c1=S)c1ccc(Cl)cc1 ZINC000102229087 219191507 /nfs/dbraw/zinc/19/15/07/219191507.db2.gz FNEKHCPGTIISML-UHFFFAOYSA-N -1 1 331.784 2.723 50 0 EFAAMM COc1ccc(C(=O)c2c[n-]c3cc(OC)c(OC)cc3c2=O)cc1 ZINC000067340916 215134937 /nfs/dbraw/zinc/13/49/37/215134937.db2.gz IVZXTXPRXDDOQJ-UHFFFAOYSA-N -1 1 339.347 2.785 50 0 EFAAMM Cc1[n-][nH]c(=O)c1CC(=O)NCc1cc(-c2ccccc2Cl)on1 ZINC000067490686 215154635 /nfs/dbraw/zinc/15/46/35/215154635.db2.gz HCRWIROBVDUZAM-UHFFFAOYSA-N -1 1 346.774 2.591 50 0 EFAAMM CCn1nc(C(=O)[O-])c2c1CC[C@@H](N(C)Cc1cc(C(C)C)on1)C2 ZINC000067947463 215256266 /nfs/dbraw/zinc/25/62/66/215256266.db2.gz RZZDENAISIRUKY-CYBMUJFWSA-N -1 1 346.431 2.702 50 0 EFAAMM O=S(=O)([N-]C1CC1)c1ccc(-c2nc(-c3ccc(F)cc3)no2)o1 ZINC000036360084 213090114 /nfs/dbraw/zinc/09/01/14/213090114.db2.gz BZSXLIILAXMJNX-UHFFFAOYSA-N -1 1 349.343 2.576 50 0 EFAAMM CC(C)c1nnc(CN2CC[C@H](Cc3ccc(C(=O)[O-])cc3)C2)o1 ZINC000072417893 216206204 /nfs/dbraw/zinc/20/62/04/216206204.db2.gz KDMDVVAYXCACJV-CQSZACIVSA-N -1 1 329.400 2.956 50 0 EFAAMM O=C([N-]N1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1Cl ZINC000000046210 209388518 /nfs/dbraw/zinc/38/85/18/209388518.db2.gz RTWHZSMKYZKMHV-UHFFFAOYSA-N -1 1 335.146 2.934 50 0 EFAAMM Cc1ccccc1OC1(C(=O)[O-])CCN(Cc2ccc(CO)o2)CC1 ZINC000072463210 216245600 /nfs/dbraw/zinc/24/56/00/216245600.db2.gz QRHGHLWXVTXDRT-UHFFFAOYSA-N -1 1 345.395 2.579 50 0 EFAAMM O=C(c1ccc(Cl)cc1[O-])N1CCCN(Cc2cccnc2)CC1 ZINC000072480802 216260738 /nfs/dbraw/zinc/26/07/38/216260738.db2.gz OIYYFYAIJFXEAS-UHFFFAOYSA-N -1 1 345.830 2.789 50 0 EFAAMM Nc1cccc(S(=O)(=O)[N-]c2cccc(Br)c2)c1 ZINC000022223035 212282439 /nfs/dbraw/zinc/28/24/39/212282439.db2.gz FNIDXSCUDVFKNO-UHFFFAOYSA-N -1 1 327.203 2.832 50 0 EFAAMM O=C([O-])[C@@H](c1c[nH]c2ccc(Cl)cc21)[N@H+]1CCC[C@H](C(=O)[O-])C1 ZINC000020718191 212163633 /nfs/dbraw/zinc/16/36/33/212163633.db2.gz FSSMDRHHFAUHAH-LKFCYVNXSA-N -1 1 336.775 2.744 50 0 EFAAMM CC[C@@H](C)N1CNc2c(c(=O)[n-]c(=S)n2-c2ccc(OC)cc2)C1 ZINC000019938938 212087485 /nfs/dbraw/zinc/08/74/85/212087485.db2.gz WFBOZAFHPTVTQJ-LLVKDONJSA-N -1 1 346.456 2.887 50 0 EFAAMM O=C(CSc1nc(-c2ccccc2)cc(=O)[n-]1)Nc1ccccn1 ZINC000019899990 212080948 /nfs/dbraw/zinc/08/09/48/212080948.db2.gz GEUGDSCMGCWFML-UHFFFAOYSA-N -1 1 338.392 2.563 50 0 aggregator EFAAMM CCOC(=O)C[C@H](c1c(C)[n-][nH]c1=O)c1ccc(OC)c(OC)c1 ZINC000079490402 217233307 /nfs/dbraw/zinc/23/33/07/217233307.db2.gz SWFWBLBMOBGPPC-LBPRGKRZSA-N -1 1 334.372 2.526 50 0 EFAAMM Cc1ccc(S(=O)(=O)c2cnc(-c3ccccc3)[n-]c2=O)cc1 ZINC000012336385 211350395 /nfs/dbraw/zinc/35/03/95/211350395.db2.gz AOOKFOWJLVWRFH-UHFFFAOYSA-N -1 1 326.377 2.990 50 0 EFAAMM COc1ccccc1[C@@H]1CN(Cc2csc(C)n2)C[C@H]1C(=O)[O-] ZINC000091486954 218013165 /nfs/dbraw/zinc/01/31/65/218013165.db2.gz KILPXRDXCWAKKW-LSDHHAIUSA-N -1 1 332.425 2.760 50 0 EFAAMM Cc1ccc(C)c(NC(=O)[C@@H](C)Sc2nc3c(c(=O)[n-]2)CCC3)c1 ZINC000011902947 211264343 /nfs/dbraw/zinc/26/43/43/211264343.db2.gz PMSFBKSQSHIJOY-GFCCVEGCSA-N -1 1 343.452 2.995 50 0 EFAAMM CCCn1ccnc1CN1C[C@@H](c2ccccc2OC)[C@H](C(=O)[O-])C1 ZINC000091769709 218062150 /nfs/dbraw/zinc/06/21/50/218062150.db2.gz DXQZNKQBSVUICK-JKSUJKDBSA-N -1 1 343.427 2.602 50 0 EFAAMM CC[C@@]1(C(=O)[O-])CCCN(C(=O)c2ccc(CN3CCCC3)o2)C1 ZINC000091793100 218066652 /nfs/dbraw/zinc/06/66/52/218066652.db2.gz DKZAQQHPKXOVKF-GOSISDBHSA-N -1 1 334.416 2.592 50 0 EFAAMM Cc1ccc(-c2ncc(C(=O)N(C)[C@@H](C)c3cccnc3)c(=O)[n-]2)cc1 ZINC000092046238 218111015 /nfs/dbraw/zinc/11/10/15/218111015.db2.gz ISCUJUXKAMDSGZ-AWEZNQCLSA-N -1 1 348.406 2.974 50 0 EFAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N(C)C)c2C)cc1 ZINC000010367985 211169015 /nfs/dbraw/zinc/16/90/15/211169015.db2.gz ADYVZDDJZIYUJQ-UHFFFAOYSA-N -1 1 332.425 2.806 50 0 EFAAMM Cc1cc(C(=O)NC(C)C)ccc1[N-]S(=O)(=O)c1ccccc1 ZINC000010315198 211163188 /nfs/dbraw/zinc/16/31/88/211163188.db2.gz IEQFRAKITOGWOD-UHFFFAOYSA-N -1 1 332.425 2.934 50 0 EFAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CC(=O)N3)cc1Cl ZINC000010063827 211145416 /nfs/dbraw/zinc/14/54/16/211145416.db2.gz NADNRWIFRNOHMT-UHFFFAOYSA-N -1 1 336.800 2.944 50 0 EFAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc3c(c2)CC(=O)N3C)c1 ZINC000009572746 211102249 /nfs/dbraw/zinc/10/22/49/211102249.db2.gz BGLYJJZHPWVGND-UHFFFAOYSA-N -1 1 330.409 2.623 50 0 EFAAMM CCCCN1C(=O)NC(=O)C(=C(C)Nc2cccc(C(=O)[O-])c2)C1=O ZINC000009245724 211058576 /nfs/dbraw/zinc/05/85/76/211058576.db2.gz GEJMODXCIJRQRQ-JLHYYAGUSA-N -1 1 345.355 2.790 50 0 EFAAMM O=C(Cc1ccccc1)Nc1nn2c([n-]1)nc(-c1ccccc1)cc2=O ZINC000009203097 211052110 /nfs/dbraw/zinc/05/21/10/211052110.db2.gz VKVLNHCWNSRISL-UHFFFAOYSA-N -1 1 345.362 2.678 50 0 EFAAMM O=C(Cc1n[n-]c(=S)n1-c1ccccc1)Nc1ccccc1F ZINC000009095759 211038996 /nfs/dbraw/zinc/03/89/96/211038996.db2.gz KKNVKUWLVMJUJI-UHFFFAOYSA-N -1 1 328.372 2.876 50 0 EFAAMM COCc1cc(CN(C)[C@@H](C(=O)[O-])c2ccccc2SC)n[nH]1 ZINC000095363226 218295515 /nfs/dbraw/zinc/29/55/15/218295515.db2.gz XLMRWPBNLKJHIK-OAHLLOKOSA-N -1 1 335.429 2.536 50 0 EFAAMM CN(C)[C@@H](C[N-]S(=O)(=O)c1cc(F)ccc1F)c1ccsc1 ZINC000008895991 211016159 /nfs/dbraw/zinc/01/61/59/211016159.db2.gz FXAPNLWHWUMNQX-ZDUSSCGKSA-N -1 1 346.424 2.608 50 0 EFAAMM Cc1ccc(C)c(NC(=O)CSc2nc3c(c(=O)[n-]2)CCC3)c1 ZINC000008844159 211010914 /nfs/dbraw/zinc/01/09/14/211010914.db2.gz XBAZPTYNVHGODV-UHFFFAOYSA-N -1 1 329.425 2.606 50 0 EFAAMM Cc1cccc([N-]S(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1 ZINC000007708153 210836315 /nfs/dbraw/zinc/83/63/15/210836315.db2.gz FMTPHBLXTDTSDI-UHFFFAOYSA-N -1 1 330.409 2.923 50 0 EFAAMM Cc1cccc(NC(=O)CSc2nc3[nH]c([O-])cc(=O)c3s2)c1 ZINC000004945703 210336736 /nfs/dbraw/zinc/33/67/36/210336736.db2.gz VMCSCJUVYIOWFY-UHFFFAOYSA-N -1 1 347.421 2.729 50 0 EFAAMM O=C([O-])c1ccccc1CN(Cc1ccncc1)C[C@H]1CCCO1 ZINC000215887750 304269450 /nfs/dbraw/zinc/26/94/50/304269450.db2.gz JJPDLFOOBQVSDZ-QGZVFWFLSA-N -1 1 326.396 2.961 50 0 EFAAMM Cc1ccc2nc(C3CCN(C(=O)c4cc(=O)[n-]o4)CC3)[nH]c2c1 ZINC000299774936 258085213 /nfs/dbraw/zinc/08/52/13/258085213.db2.gz JRKVOSHEVYCBQY-UHFFFAOYSA-N -1 1 326.356 2.585 50 0 EFAAMM O=C1CCc2cc(S(=O)(=O)[N-]c3ccccc3)cc3c2N1CCC3 ZINC000005154181 280261609 /nfs/dbraw/zinc/26/16/09/280261609.db2.gz SRABAKASUQOECH-UHFFFAOYSA-N -1 1 342.420 2.713 50 0 EFAAMM COc1ccc(CC2C(=O)N(c3ccccc3)C(=S)N=C2[O-])cc1 ZINC000100645024 295141516 /nfs/dbraw/zinc/14/15/16/295141516.db2.gz CQAMRTHKHAPVJJ-UHFFFAOYSA-N -1 1 340.404 2.826 50 0 EFAAMM C[C@@H]1C[C@H](C)C[N@@H+]([C@@H](C(=O)[O-])c2cn(C)c3cc(C(=O)[O-])ccc23)C1 ZINC000036354491 297362079 /nfs/dbraw/zinc/36/20/79/297362079.db2.gz DDCQYTSHZCGLTP-BWACUDIHSA-N -1 1 344.411 2.980 50 0 EFAAMM COc1ccc(-c2ccc([N-]S(C)(=O)=O)nc2)c2ccc(C)nc12 ZINC000067459550 463007385 /nfs/dbraw/zinc/00/73/85/463007385.db2.gz JFCQLKDMSMSDCT-UHFFFAOYSA-N -1 1 343.408 2.985 50 0 EFAAMM CCCCn1ccnc1[C@H]1CCCN(C(=O)c2ncccc2[O-])C1 ZINC000095522399 473218662 /nfs/dbraw/zinc/21/86/62/473218662.db2.gz LCLDKLVPHUZHQS-AWEZNQCLSA-N -1 1 328.416 2.804 50 0 EFAAMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(C(C)=O)c2)cc1 ZINC000000143075 471328304 /nfs/dbraw/zinc/32/83/04/471328304.db2.gz BJQIGPJHTWARON-UHFFFAOYSA-N -1 1 332.381 2.648 50 0 EFAAMM Cc1ccc(S(=O)(=O)[N-]c2ccccc2N2CCOCC2)cc1 ZINC000000154010 471329509 /nfs/dbraw/zinc/32/95/09/471329509.db2.gz HPGIERMBOVEBRN-UHFFFAOYSA-N -1 1 332.425 2.632 50 0 EFAAMM O=S(=O)(Cc1ccccc1)[N-]c1ccc(Br)cn1 ZINC000000448554 471360958 /nfs/dbraw/zinc/36/09/58/471360958.db2.gz UAFKMZFQTJGNLO-UHFFFAOYSA-N -1 1 327.203 2.786 50 0 EFAAMM CSc1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000000472591 471364253 /nfs/dbraw/zinc/36/42/53/471364253.db2.gz NZVVAAJCRJQQAJ-UHFFFAOYSA-N -1 1 337.422 2.981 50 0 EFAAMM Cc1cc(C)c([N-]S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(C)c1 ZINC000000814682 471376296 /nfs/dbraw/zinc/37/62/96/471376296.db2.gz VEFSBIZUEIMBEG-UHFFFAOYSA-N -1 1 346.408 2.858 50 0 EFAAMM CC(=O)c1ccc([N-]S(=O)(=O)c2ccc3nsnc3c2)cc1 ZINC000000870123 471377428 /nfs/dbraw/zinc/37/74/28/471377428.db2.gz PJLRWPNXTXMZHC-UHFFFAOYSA-N -1 1 333.394 2.695 50 0 EFAAMM COc1ccc(C=C(Sc2nnc(C)[nH]2)C(=O)[O-])cc1Cl ZINC000001269035 471383907 /nfs/dbraw/zinc/38/39/07/471383907.db2.gz FBZRXFULCLGBNP-IZZDOVSWSA-N -1 1 325.777 2.993 50 0 EFAAMM COc1ccc(C=C(Sc2n[nH]c(C)n2)C(=O)[O-])cc1Cl ZINC000001269035 471383911 /nfs/dbraw/zinc/38/39/11/471383911.db2.gz FBZRXFULCLGBNP-IZZDOVSWSA-N -1 1 325.777 2.993 50 0 EFAAMM C[C@@H](NC(=S)Nc1cccc(Cl)c1Cl)[P@](=O)([O-])O ZINC000002567001 471411602 /nfs/dbraw/zinc/41/16/02/471411602.db2.gz NKGKGJOEOXHLIT-YFKPBYRVSA-N -1 1 329.145 2.804 50 0 EFAAMM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NC3CC3)ccc2C)c1 ZINC000002879373 471426194 /nfs/dbraw/zinc/42/61/94/471426194.db2.gz IVZGTVPXBMXCFM-UHFFFAOYSA-N -1 1 344.436 2.996 50 0 EFAAMM Cc1cc([O-])c2c(C)c(CC(=O)NCCCOC(C)C)c(=O)oc2c1 ZINC000005348950 471501505 /nfs/dbraw/zinc/50/15/05/471501505.db2.gz CKOHFQPCIUHRRD-UHFFFAOYSA-N -1 1 347.411 2.589 50 0 EFAAMM CCOc1c(C=C(Sc2nc(C)n[nH]2)C(=O)[O-])cccc1OC ZINC000005906019 471525202 /nfs/dbraw/zinc/52/52/02/471525202.db2.gz RMDVZJZPZBGSFF-WQLSENKSSA-N -1 1 335.385 2.738 50 0 EFAAMM CCOc1c(C=C(Sc2n[nH]c(C)n2)C(=O)[O-])cccc1OC ZINC000005906019 471525208 /nfs/dbraw/zinc/52/52/08/471525208.db2.gz RMDVZJZPZBGSFF-WQLSENKSSA-N -1 1 335.385 2.738 50 0 EFAAMM COc1ccc2[n-]cc(S(=O)(=O)c3ccc(C)c(C)c3)c(=O)c2c1 ZINC000006738175 471564710 /nfs/dbraw/zinc/56/47/10/471564710.db2.gz RBEGOBSLSKFJKJ-UHFFFAOYSA-N -1 1 343.404 2.986 50 0 EFAAMM CCc1c(C)nc(Nc2nc(C)c3ccc(OC)cc3n2)[n-]c1=O ZINC000013109197 471816281 /nfs/dbraw/zinc/81/62/81/471816281.db2.gz DMCRKWAWEWZWFI-UHFFFAOYSA-N -1 1 325.372 2.645 50 0 EFAAMM CCOc1ccc(C(=O)Nn2c(=O)c3ccccc3[n-]c2=S)cc1 ZINC000013959667 471846314 /nfs/dbraw/zinc/84/63/14/471846314.db2.gz SBVLIMTVJUKYGK-UHFFFAOYSA-N -1 1 341.392 2.842 50 0 EFAAMM O=C(c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1)N1CCCC1 ZINC000015344423 471900251 /nfs/dbraw/zinc/90/02/51/471900251.db2.gz BTRXCDKXQKCAIE-UHFFFAOYSA-N -1 1 348.399 2.863 50 0 EFAAMM Cc1ccc(NC(=O)CSc2nc3c(c(=O)[n-]2)CCC3)c(C)c1 ZINC000015869564 471920619 /nfs/dbraw/zinc/92/06/19/471920619.db2.gz OBPOSAYSPQIDIU-UHFFFAOYSA-N -1 1 329.425 2.606 50 0 EFAAMM Cc1cc(=O)[n-]c(SCC(=O)Nc2ccccc2OC(C)C)n1 ZINC000016488503 471939366 /nfs/dbraw/zinc/93/93/66/471939366.db2.gz ODUZUGUYXLTRME-UHFFFAOYSA-N -1 1 333.413 2.596 50 0 EFAAMM CCOC(=O)c1ccc([N-]S(=O)(=O)Cc2ccccc2F)cc1 ZINC000016579280 471941206 /nfs/dbraw/zinc/94/12/06/471941206.db2.gz YVDCIHZJAYGMNA-UHFFFAOYSA-N -1 1 337.372 2.944 50 0 EFAAMM O=C(Nc1ccccc1Cl)c1ccc(S(=O)(=O)[N-]C2CC2)o1 ZINC000032644067 472449826 /nfs/dbraw/zinc/44/98/26/472449826.db2.gz SVKDDTDFNIBCGK-UHFFFAOYSA-N -1 1 340.788 2.626 50 0 EFAAMM CCN(Cc1ccncc1)C(=O)c1cnc(-c2cccs2)[n-]c1=O ZINC000091304174 472753853 /nfs/dbraw/zinc/75/38/53/472753853.db2.gz SEYSIWWAWFVWDQ-UHFFFAOYSA-N -1 1 340.408 2.968 50 0 EFAAMM CN(C)C(=O)c1cccc(CNC(=O)Cc2ccc([O-])c(Cl)c2)c1 ZINC000220223437 474153277 /nfs/dbraw/zinc/15/32/77/474153277.db2.gz VNSFLMMKPIHGLN-UHFFFAOYSA-N -1 1 346.814 2.606 50 0 EFAAMM O=C([O-])Cn1nccc1[C@@H]1CCCN(Cc2cc(F)cc(F)c2)C1 ZINC000426618117 477727654 /nfs/dbraw/zinc/72/76/54/477727654.db2.gz KRJDNEZAMNCUFB-CYBMUJFWSA-N -1 1 335.354 2.626 50 0 EFAAMM COc1ccc2c(c1)[C@@H](C)N(C(=O)c1cnc(C3CC3)[n-]c1=O)CC2 ZINC000426496755 537006787 /nfs/dbraw/zinc/00/67/87/537006787.db2.gz AZMOFFPLLUKAOY-LLVKDONJSA-N -1 1 339.395 2.828 50 0 EFAAMM O=C(c1ncccc1[O-])N1CCC2(CC1)OCCc1ccsc12 ZINC000353569085 546060876 /nfs/dbraw/zinc/06/08/76/546060876.db2.gz VORMVSKRFTXOQT-UHFFFAOYSA-N -1 1 330.409 2.553 50 0 EFAAMM Cc1ccc([C@@H]2CC(=O)Nc3nc(N4CCCCC4)[n-]c(=O)c32)cc1 ZINC000585655750 546371809 /nfs/dbraw/zinc/37/18/09/546371809.db2.gz ANKGOTBJRQFHKU-AWEZNQCLSA-N -1 1 338.411 2.955 50 0 EFAAMM CC1CCN(c2nc3c(c(=O)[n-]2)[C@@H](c2ccccc2)CC(=O)N3)CC1 ZINC000585655813 546372003 /nfs/dbraw/zinc/37/20/03/546372003.db2.gz RVDVJAFVLSJJBY-CQSZACIVSA-N -1 1 338.411 2.893 50 0 EFAAMM CCOc1cccc([C@@H]2CC(=O)Nc3nc(SC)[n-]c(=O)c32)c1 ZINC000670416156 547486765 /nfs/dbraw/zinc/48/67/65/547486765.db2.gz SNZXPLRLPHKPNP-NSHDSACASA-N -1 1 331.397 2.777 50 0 EFAAMM Cc1cc(C)cc(OCCCN(C)Cc2cnc(C(=O)[O-])cn2)c1 ZINC001772701099 1249284160 /nfs/dbraw/zinc/28/41/60/1249284160.db2.gz HLKXTXSYQQICDT-UHFFFAOYSA-N -1 1 329.400 2.693 50 0 EFAAMM Cc1ncc(CN(CC(=O)[O-])C(=O)c2cc3ccccc3s2)[nH]1 ZINC001772700923 1249283924 /nfs/dbraw/zinc/28/39/24/1249283924.db2.gz JUYDFZVSUIWEHD-UHFFFAOYSA-N -1 1 329.381 2.660 50 0 EFAAMM CCN(CCOc1ccc(C)c(C)c1)Cc1cnc(C(=O)[O-])cn1 ZINC001772708433 1249295580 /nfs/dbraw/zinc/29/55/80/1249295580.db2.gz HBGSFPNOLZTJIZ-UHFFFAOYSA-N -1 1 329.400 2.693 50 0 EFAAMM Cc1cc(=O)[n-]c(S[C@@H](C)c2ncnn2Cc2ccccc2C)n1 ZINC000091645501 1290324566 /nfs/dbraw/zinc/32/45/66/1290324566.db2.gz GPEZKWCTJXQRFS-ZDUSSCGKSA-N -1 1 341.440 2.880 50 0 EFAAMM CCC[C@]1(C(=O)[O-])CCN(Cc2ccc(F)cc2Cl)C[C@@H]1O ZINC001704304448 1417902266 /nfs/dbraw/zinc/90/22/66/1417902266.db2.gz FVTKBXSCYYYDFL-HOCLYGCPSA-N -1 1 329.799 2.917 50 0 EFAAMM CC1(C)C[C@H](c2nccn2-c2ccc(Oc3nnn[n-]3)cc2)CCO1 ZINC000072149677 1423347115 /nfs/dbraw/zinc/34/71/15/1423347115.db2.gz LCASGQFWUBWAEO-GFCCVEGCSA-N -1 1 340.387 2.850 50 0 EFAAMM CC(C)CCC[C@H]1CN(C(=O)c2ccccc2-c2nnn[n-]2)CCO1 ZINC000071498863 1423472893 /nfs/dbraw/zinc/47/28/93/1423472893.db2.gz FIBHBVDQFUMEDF-AWEZNQCLSA-N -1 1 343.431 2.534 50 0 EFAAMM O=C(Nc1cccc(-c2nnn[n-]2)c1)c1cccc(Br)c1 ZINC000008708143 1424612773 /nfs/dbraw/zinc/61/27/73/1424612773.db2.gz HXGCQRJRUHDKKD-UHFFFAOYSA-N -1 1 344.172 2.882 50 0 in-vitro EFAAMM O=C(Nc1ccc(Oc2nn[n-]n2)cc1)c1conc1-c1ccccc1 ZINC000828207935 1443751745 /nfs/dbraw/zinc/75/17/45/1443751745.db2.gz QVCJZYMVKODHNL-UHFFFAOYSA-N -1 1 348.322 2.899 50 0 EFAAMM Cc1cccc(C[C@H](C(=O)Nc2ccccc2F)c2nn[n-]n2)c1 ZINC000006450650 1450074565 /nfs/dbraw/zinc/07/45/65/1450074565.db2.gz VCTFQSVTCYHRMA-ZDUSSCGKSA-N -1 1 325.347 2.612 50 0 EFAAMM