smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3Br)c(=O)c1-2 ZINC000004473982 204139727 /nfs/dbraw/zinc/13/97/27/204139727.db2.gz OWLWVHQPNQOEEB-NXEZZACHSA-N -2 3 366.171 0.829 50 0 FCAAHL CO[C@@](O)([N-]c1ccccn1)C1=C([O-])c2ccccc2S(=O)(=O)N1C ZINC000044123097 205107566 /nfs/dbraw/zinc/10/75/66/205107566.db2.gz QROVADNFQGPVAJ-HZPDHXFCSA-N -2 3 363.395 0.672 50 0 FCAAHL CC[C@@H](C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O ZINC000033330713 487794411 /nfs/dbraw/zinc/79/44/11/487794411.db2.gz VLNXZUNHDIPYAA-SECBINFHSA-N -2 3 366.399 0.392 50 0 FCAAHL Cc1nccn1C[C@@H](C)CNC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000072997375 488383635 /nfs/dbraw/zinc/38/36/35/488383635.db2.gz GAOGULBOKBCFOK-VIFPVBQESA-N -2 3 356.386 0.903 50 0 FCAAHL COCC[C@@]1(C(=O)[O-])CCCN(C(=O)Cc2c(C)nc(C)[n-]c2=O)C1 ZINC000091254628 488462181 /nfs/dbraw/zinc/46/21/81/488462181.db2.gz PDLMBIYNAAOOQS-KRWDZBQOSA-N -2 3 351.403 0.659 50 0 FCAAHL CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000097958256 488493663 /nfs/dbraw/zinc/49/36/63/488493663.db2.gz QHTIJLSTFOWNOL-NXEZZACHSA-N -2 3 366.171 0.829 50 0 FCAAHL Cc1c(CC(=O)N[C@@H]2CCS(=O)(=O)C2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000013654962 487564426 /nfs/dbraw/zinc/56/44/26/487564426.db2.gz FNJWCPTUOJZUBG-SECBINFHSA-N -2 3 367.379 0.358 50 0 FCAAHL CC(C)c1ncc(C(=O)N2CCc3c(nc(N(C)C)[n-]c3=O)C2)c(=O)[n-]1 ZINC000072174161 488379421 /nfs/dbraw/zinc/37/94/21/488379421.db2.gz QTBXQAHPPUEXMO-UHFFFAOYSA-N -2 3 358.402 0.241 50 0 FCAAHL Cc1nccn1C1(C(=O)[O-])CCN(C(=O)Cc2cnc(C)[n-]c2=O)CC1 ZINC000072475900 488381796 /nfs/dbraw/zinc/38/17/96/488381796.db2.gz ZGNJGQPNKISITC-UHFFFAOYSA-N -2 3 359.386 0.228 50 0 FCAAHL CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3Br)c(=O)c1-2 ZINC000100054147 488493850 /nfs/dbraw/zinc/49/38/50/488493850.db2.gz OWLWVHQPNQOEEB-UWVGGRQHSA-N -2 3 366.171 0.829 50 0 FCAAHL Cc1ncc(C(=O)N2C[C@@H](c3ccc4c(c3)OCO4)[C@H](C(=O)[O-])C2)c(=O)[n-]1 ZINC000091713880 488468712 /nfs/dbraw/zinc/46/87/12/488468712.db2.gz VJBSHNCMJFSNER-QWHCGFSZSA-N -2 3 371.349 0.747 50 0 FCAAHL CCOc1ccc(-n2c([O-])c3n(C(C)=O)[n-]c(C(=O)OC)c-3c2=O)cc1 ZINC000100628308 488494242 /nfs/dbraw/zinc/49/42/42/488494242.db2.gz IBWFFQADTMYRAT-OCCSQVGLSA-N -2 3 359.338 0.334 50 0 FCAAHL O=C([O-])[C@H]1CCCN(S(=O)(=O)[N-]Cc2nc(-c3ccccn3)no2)C1 ZINC000828475317 836540079 /nfs/dbraw/zinc/54/00/79/836540079.db2.gz RBIXUDAQMSEJBJ-JTQLQIEISA-N -2 3 367.387 0.263 50 0 FCAAHL COC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccc(C)c(Cl)c3)c(=O)c1-2 ZINC000004673122 204153389 /nfs/dbraw/zinc/15/33/89/204153389.db2.gz CNDSWJGYIOTWMA-AAEUAGOBSA-N -2 3 363.757 0.898 50 0 FCAAHL Cn1cc(C(=O)N2CCC[C@H](c3cccc(C(=O)[O-])c3)C2)c(=O)[n-]c1=O ZINC000095378138 205742909 /nfs/dbraw/zinc/74/29/09/205742909.db2.gz SSARRPCIMORNKU-ZDUSSCGKSA-N -2 3 357.366 0.792 50 0 FCAAHL O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(-n3cnnn3)cc2)ccc1O ZINC000009285153 206247722 /nfs/dbraw/zinc/24/77/22/206247722.db2.gz BBOOPCUETNUYLL-UHFFFAOYSA-N -2 3 361.339 0.867 50 0 FCAAHL Cc1ncc(C(=O)N2C[C@H]3COc4ccccc4C[C@@]3(C(=O)[O-])C2)c(=O)[n-]1 ZINC000095526922 488487041 /nfs/dbraw/zinc/48/70/41/488487041.db2.gz URVUPEVJTDSYSF-ORAYPTAESA-N -2 3 369.377 0.856 50 0 FCAAHL O=C([O-])[C@@H]1CCCN(S(=O)(=O)[N-]Cc2nc(-c3ccccn3)no2)C1 ZINC000828475318 836540112 /nfs/dbraw/zinc/54/01/12/836540112.db2.gz RBIXUDAQMSEJBJ-SNVBAGLBSA-N -2 3 367.387 0.263 50 0 FCAAHL NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc3n[n-]nc3c2)cc1 ZINC000225796852 488451100 /nfs/dbraw/zinc/45/11/00/488451100.db2.gz DLIAZLMEODQOPG-UHFFFAOYSA-N -2 3 353.385 0.406 50 0 FCAAHL COC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccc(C)c(Cl)c3)c(=O)c1-2 ZINC000101092076 488494472 /nfs/dbraw/zinc/49/44/72/488494472.db2.gz CNDSWJGYIOTWMA-WCQYABFASA-N -2 3 363.757 0.898 50 0 FCAAHL CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccc(OC)cc3)c(=O)c1-2 ZINC000101149553 488494559 /nfs/dbraw/zinc/49/45/59/488494559.db2.gz JPUQXHRTAMWBMF-TZMCWYRMSA-N -2 3 359.338 0.334 50 0 FCAAHL Cc1cc(=NC(=O)[C@@H]2[C@@H](C(=O)[O-])C2(C)C)n([C@H]2CCS(=O)(=O)C2)[n-]1 ZINC000334159167 489267265 /nfs/dbraw/zinc/26/72/65/489267265.db2.gz KGGFLHRLQUOSRJ-DLOVCJGASA-N -2 3 355.416 0.268 50 0 FCAAHL NC(=O)CC[C@H]([N-]S(=O)(=O)c1ccccc1C(F)(F)F)C(=O)[O-] ZINC000002646223 204049686 /nfs/dbraw/zinc/04/96/86/204049686.db2.gz MKMYDGDMMJGGPJ-QMMMGPOBSA-N -2 3 354.306 0.702 50 0 FCAAHL O=C([N-]C[C@@H]1CCCO1)C(F)(F)C(F)(F)C(=O)[N-]C[C@@H]1CCCO1 ZINC000002752852 204054482 /nfs/dbraw/zinc/05/44/82/204054482.db2.gz NLBADXVGXHHXRI-UWVGGRQHSA-N -2 3 356.316 0.847 50 0 FCAAHL CCOC(=O)c1ccc([N-]S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)cc1 ZINC000000944702 487469968 /nfs/dbraw/zinc/46/99/68/487469968.db2.gz SMZNPFQHZDKWHY-UHFFFAOYSA-N -2 3 353.356 0.349 50 0 FCAAHL COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100050444 488493652 /nfs/dbraw/zinc/49/36/52/488493652.db2.gz OHVYSJVGZSSBRG-DTWKUNHWSA-N -2 3 352.144 0.439 50 0 FCAAHL C[N-]S(=O)(=O)c1cc(C(=O)NCc2n[n-]c(=S)n2C(C)C)co1 ZINC000089893859 522265992 /nfs/dbraw/zinc/26/59/92/522265992.db2.gz USTDODHQTQJRKR-UHFFFAOYSA-N -2 3 359.433 0.953 50 0 FCAAHL CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccc(C)c(C)c3)c(=O)c1-2 ZINC000004537526 204145688 /nfs/dbraw/zinc/14/56/88/204145688.db2.gz ICCXKLSOKHDUBT-HIFRSBDPSA-N -2 3 357.366 0.943 50 0 FCAAHL CCOc1ccc(-n2c([O-])c3n(C(C)=O)[n-]c(C(=O)OC)c-3c2=O)cc1 ZINC000018068140 487600014 /nfs/dbraw/zinc/60/00/14/487600014.db2.gz IBWFFQADTMYRAT-TZMCWYRMSA-N -2 3 359.338 0.334 50 0 FCAAHL NC(=O)Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000032595004 487778920 /nfs/dbraw/zinc/77/89/20/487778920.db2.gz LKAXOFJTBUHMCL-UHFFFAOYSA-N -2 3 364.379 0.979 50 0 FCAAHL COc1ccc(CC[N-]S(=O)(=O)c2c[nH]c(=O)[n-]c2=O)cc1OC ZINC000033327118 487794494 /nfs/dbraw/zinc/79/44/94/487794494.db2.gz SIYJDQKBTDSRML-UHFFFAOYSA-N -2 3 355.372 0.014 50 0 FCAAHL O=C(c1c[nH]c(=O)cc1[O-])N1CCc2c(=O)[n-]c(-c3ccncc3)nc2C1 ZINC000071761503 488377268 /nfs/dbraw/zinc/37/72/68/488377268.db2.gz RWNQEPMNBGLOEE-UHFFFAOYSA-N -2 3 365.349 0.424 50 0 FCAAHL Nc1nc(CC(=O)N2CCC[C@H](c3ccc(C(=O)[O-])cc3)C2)cc(=O)[n-]1 ZINC000095366836 488481741 /nfs/dbraw/zinc/48/17/41/488481741.db2.gz OLJCIPGEFBZZQS-ZDUSSCGKSA-N -2 3 356.382 0.999 50 0 FCAAHL CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3Br)c(=O)c1-2 ZINC000100054144 488493717 /nfs/dbraw/zinc/49/37/17/488493717.db2.gz OWLWVHQPNQOEEB-VHSXEESVSA-N -2 3 366.171 0.829 50 0 FCAAHL COc1ccc([O-])c(C(=O)N2CCO[C@@H](CN(CC(=O)[O-])C(C)=O)C2)c1 ZINC000653552912 493159596 /nfs/dbraw/zinc/15/95/96/493159596.db2.gz NAHVBMNPSMYKKX-CYBMUJFWSA-N -2 3 366.370 0.175 50 0 FCAAHL O=C([O-])CO[C@@H]1COCC[C@H]1[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000223486619 206441177 /nfs/dbraw/zinc/44/11/77/206441177.db2.gz JUKRMRYFGHRFKT-HTQZYQBOSA-N -2 3 355.821 0.939 50 0 FCAAHL CC(=O)Nc1c([O-])nc(SCC(=O)N[C@@H](C)c2ccccc2)[n-]c1=O ZINC000000884902 487469787 /nfs/dbraw/zinc/46/97/87/487469787.db2.gz URZMHVQQFHWDJY-VIFPVBQESA-N -2 3 362.411 0.114 50 0 FCAAHL O=C(Cn1cc(Br)c(=O)[n-]c1=O)[N-]OCc1ccccc1 ZINC000025284314 487662531 /nfs/dbraw/zinc/66/25/31/487662531.db2.gz IMXVYSTXOIHZOB-UHFFFAOYSA-N -2 3 354.160 0.547 50 0 FCAAHL COc1cccc([C@@H]2CN(C(=O)c3c[nH]c(=O)[n-]c3=O)C[C@H]2C(=O)[O-])c1 ZINC000091434972 488463587 /nfs/dbraw/zinc/46/35/87/488463587.db2.gz DVPPTQIKBWIEEL-QWHCGFSZSA-N -2 3 359.338 0.012 50 0 FCAAHL O=C([O-])[C@H]1CCCN(S(=O)(=O)[N-]Cc2noc(-c3cccs3)n2)C1 ZINC000670441126 493568258 /nfs/dbraw/zinc/56/82/58/493568258.db2.gz PYFDMMOUDOVVQM-VIFPVBQESA-N -2 3 372.428 0.929 50 0 FCAAHL CO[C@](O)([N-]c1ccccn1)C1=C([O-])c2ccccc2S(=O)(=O)N1C ZINC000101172280 209222059 /nfs/dbraw/zinc/22/20/59/209222059.db2.gz QROVADNFQGPVAJ-CVEARBPZSA-N -2 3 363.395 0.672 50 0 FCAAHL CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3cc(C)cc(C)c3)c(=O)c1-2 ZINC000100639106 209216390 /nfs/dbraw/zinc/21/63/90/209216390.db2.gz FOBTVDUCPRNSBE-DZGCQCFKSA-N -2 3 357.366 0.943 50 0 FCAAHL CCOC(=O)c1[n-][n-]c2c(O)n(-c3cc(Cl)ccc3OC)c(=O)c1-2 ZINC000100639770 209215968 /nfs/dbraw/zinc/21/59/68/209215968.db2.gz JKNBQCGXSBPIGB-QWRGUYRKSA-N -2 3 351.746 0.729 50 0 FCAAHL COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100050448 209208830 /nfs/dbraw/zinc/20/88/30/209208830.db2.gz OHVYSJVGZSSBRG-RKDXNWHRSA-N -2 3 352.144 0.439 50 0 FCAAHL COc1ccccc1Cc1nc(CN2CC(=O)[N-]C2=O)n(CC(=O)[O-])n1 ZINC000097088271 209169441 /nfs/dbraw/zinc/16/94/41/209169441.db2.gz ABCXOTSXMJMUPI-UHFFFAOYSA-N -2 3 359.342 0.014 50 0 FCAAHL CCOC(=O)c1[n-][n-]c2c(O)n(-c3cccc(Br)c3)c(=O)c1-2 ZINC000004365101 207016877 /nfs/dbraw/zinc/01/68/77/207016877.db2.gz JPXLAETUEQVNIJ-ZJUUUORDSA-N -2 3 366.171 0.829 50 0 FCAAHL Nc1nc(N2CCN(Cc3ccc(OCC(=O)[O-])cc3)CC2)cc(=O)[n-]1 ZINC000097499706 132229376 /nfs/dbraw/zinc/22/93/76/132229376.db2.gz UXCXTXREGOKPMH-UHFFFAOYSA-N -2 3 359.386 0.138 50 0 FCAAHL O=C([O-])c1[nH]c(=O)[n-]c(=O)c1CN1CCN(c2cccc(Cl)c2)CC1 ZINC000004629099 487479959 /nfs/dbraw/zinc/47/99/59/487479959.db2.gz PCKZOBFYOOKGNN-UHFFFAOYSA-N -2 3 364.789 0.737 50 0 FCAAHL COC(=O)c1[n-][n-]c2c(O)n(-c3cccc(Br)c3)c(=O)c1-2 ZINC000018193598 487600896 /nfs/dbraw/zinc/60/08/96/487600896.db2.gz JFTSJZNBEXVZNC-RKDXNWHRSA-N -2 3 352.144 0.439 50 0 FCAAHL CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3cc(C)cc(C)c3)c(=O)c1-2 ZINC000100639105 209215979 /nfs/dbraw/zinc/21/59/79/209215979.db2.gz FOBTVDUCPRNSBE-HIFRSBDPSA-N -2 3 357.366 0.943 50 0 FCAAHL CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccc(OC)cc3)c(=O)c1-2 ZINC000005164587 207084197 /nfs/dbraw/zinc/08/41/97/207084197.db2.gz JPUQXHRTAMWBMF-JSGCOSHPSA-N -2 3 359.338 0.334 50 0 FCAAHL Cc1cc(=O)[n-]c(CCNC(=O)c2ccc(N3CC(=O)N=C3[O-])cc2)n1 ZINC000095363829 209029825 /nfs/dbraw/zinc/02/98/25/209029825.db2.gz MORPHZUMGOGIDJ-UHFFFAOYSA-N -2 3 355.354 0.107 50 0 FCAAHL O=C([N-]N1S(=O)(=O)c2ccccc2S1(=O)=O)c1ccc([O-])cc1 ZINC000005948521 487493215 /nfs/dbraw/zinc/49/32/15/487493215.db2.gz IHZWDOHFPJMPSS-UHFFFAOYSA-N -2 3 354.365 0.430 50 0 FCAAHL CC(=O)C(Sc1nc(N)c(NC(=O)c2ccco2)c(=O)[n-]1)=C(C)[O-] ZINC000006186089 487494295 /nfs/dbraw/zinc/49/42/95/487494295.db2.gz XASKCURKFMUMLO-UHFFFAOYSA-N -2 3 350.356 0.836 50 0 FCAAHL CC(=O)N1CC(C)(C)Oc2ccc(S(=O)(=O)[N-]c3nn[n-]n3)cc21 ZINC000071447282 488377094 /nfs/dbraw/zinc/37/70/94/488377094.db2.gz YZUYCZPMNGJPFC-UHFFFAOYSA-N -2 3 352.376 0.524 50 0 FCAAHL CC(=O)N1CC(C)(C)Oc2ccc(S(=O)(=O)[N-]c3nnn[n-]3)cc21 ZINC000071447282 488377095 /nfs/dbraw/zinc/37/70/95/488377095.db2.gz YZUYCZPMNGJPFC-UHFFFAOYSA-N -2 3 352.376 0.524 50 0 FCAAHL O=C([O-])[C@]12C[C@@]1(C(=O)[O-])CN(CC(=O)NCCc1ccc(Cl)cc1)C2 ZINC001704324601 1286225244 /nfs/dbraw/zinc/22/52/44/1286225244.db2.gz AWTGVLAWNXZIOL-CALCHBBNSA-N -2 3 366.801 0.860 50 0 FCAAHL O=C(CSc1nc([O-])cc(=O)[n-]1)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000001323579 209388359 /nfs/dbraw/zinc/38/83/59/209388359.db2.gz ZIMRYGMCZYKLBF-WDEREUQCSA-N -2 3 374.422 0.375 50 0 biogenic FCAAHL COc1cc([N-]S(=O)(=O)c2c[nH]c(=O)[n-]c2=O)c(OC)cc1Cl ZINC000032553893 208032325 /nfs/dbraw/zinc/03/23/25/208032325.db2.gz HOCLSFVDTSVKBB-UHFFFAOYSA-N -2 3 361.763 0.947 50 0 FCAAHL Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)Nc1ccncc1[O-] ZINC000095394600 132210740 /nfs/dbraw/zinc/21/07/40/132210740.db2.gz MSYUBGCFYVHANQ-UHFFFAOYSA-N -2 3 359.386 0.587 50 0 FCAAHL O=C([N-]C[C@H]1CCCO1)C(F)(F)C(F)(F)C(=O)[N-]C[C@H]1CCCO1 ZINC000002752851 487470418 /nfs/dbraw/zinc/47/04/18/487470418.db2.gz NLBADXVGXHHXRI-NXEZZACHSA-N -2 3 356.316 0.847 50 0 FCAAHL Cc1cc(=NC(=O)[C@@H]2[C@@H](C(=O)[O-])C2(C)C)n([C@@H]2CCS(=O)(=O)C2)[n-]1 ZINC000334159168 489266945 /nfs/dbraw/zinc/26/69/45/489266945.db2.gz KGGFLHRLQUOSRJ-USWWRNFRSA-N -2 3 355.416 0.268 50 0 FCAAHL Cc1cnn(C2(C(=O)[O-])CCN(C(=O)Cc3cnc(C)[n-]c3=O)CC2)c1 ZINC000072432490 1219331857 /nfs/dbraw/zinc/33/18/57/1219331857.db2.gz OOUARBIWQSDGAO-UHFFFAOYSA-N -2 3 359.386 0.228 50 0 FCAAHL CCOC(=O)c1[n-][n-]c2c(O)n(-c3cccc(Br)c3)c(=O)c1-2 ZINC000100059252 209208436 /nfs/dbraw/zinc/20/84/36/209208436.db2.gz JPXLAETUEQVNIJ-UWVGGRQHSA-N -2 3 366.171 0.829 50 0 FCAAHL Cc1ccc(-c2c(-c3c([O-])n(C)c(=O)n(C)c3=O)[n-]c(=O)n2C)cc1C ZINC000238882064 525710291 /nfs/dbraw/zinc/71/02/91/525710291.db2.gz CGAYOQFDBZRKKG-UHFFFAOYSA-N -2 3 356.382 0.767 50 0 FCAAHL CCOc1ccc(-n2c([O-])c3n(C(C)=O)[n-]c(C(=O)OC)c-3c2=O)cc1 ZINC000100628305 209215650 /nfs/dbraw/zinc/21/56/50/209215650.db2.gz IBWFFQADTMYRAT-JSGCOSHPSA-N -2 3 359.338 0.334 50 0 FCAAHL CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3cccc(Cl)c3)c(=O)c1-2 ZINC000005443112 207101175 /nfs/dbraw/zinc/10/11/75/207101175.db2.gz AKOBZUGGULHISJ-YPMHNXCESA-N -2 3 363.757 0.979 50 0 FCAAHL O=C([O-])CO[C@@H]1COCC[C@H]1NC(=O)c1c[n-]c2c(F)cccc2c1=O ZINC000222990690 488447403 /nfs/dbraw/zinc/44/74/03/488447403.db2.gz PSLNLSDVBSOGCD-CHWSQXEVSA-N -2 3 364.329 0.656 50 0 FCAAHL Cc1c(CC(=O)N2CCN(CCO)CC2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000020759465 525689761 /nfs/dbraw/zinc/68/97/61/525689761.db2.gz DGARCRWEOXGMRQ-UHFFFAOYSA-N -2 3 362.382 0.192 50 0 biogenic FCAAHL CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccc(OCC)cc3)c(=O)c1-2 ZINC000101163416 209222359 /nfs/dbraw/zinc/22/23/59/209222359.db2.gz MSCKYIVSYZPZJI-UKRRQHHQSA-N -2 3 373.365 0.725 50 0 FCAAHL O=C(c1ccccc1[N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O)N1CCCC1 ZINC000033330696 208086854 /nfs/dbraw/zinc/08/68/54/208086854.db2.gz NFAGSORBHJDTPI-UHFFFAOYSA-N -2 3 364.383 0.100 50 0 FCAAHL CCOC(=O)c1[n-][n-]c2c(O)n(-c3cc(Cl)ccc3OC)c(=O)c1-2 ZINC000017779504 487599231 /nfs/dbraw/zinc/59/92/31/487599231.db2.gz JKNBQCGXSBPIGB-MNOVXSKESA-N -2 3 351.746 0.729 50 0 FCAAHL Cc1nc(C)c(CC(=O)N(C)Cc2cccc(-c3nnn[n-]3)c2)c(=O)[n-]1 ZINC000219991682 488444873 /nfs/dbraw/zinc/44/48/73/488444873.db2.gz LFIOEBYOTMKVIS-UHFFFAOYSA-N -2 3 353.386 0.768 50 0 FCAAHL CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3cccc(Cl)c3)c(=O)c1-2 ZINC000101306074 488494503 /nfs/dbraw/zinc/49/45/03/488494503.db2.gz AKOBZUGGULHISJ-WCQYABFASA-N -2 3 363.757 0.979 50 0 FCAAHL Cc1cc(=NC(=O)[C@@H]2[C@H](C(=O)[O-])C2(C)C)n([C@@H]2CCS(=O)(=O)C2)[n-]1 ZINC000334159166 489267388 /nfs/dbraw/zinc/26/73/88/489267388.db2.gz KGGFLHRLQUOSRJ-ADEWGFFLSA-N -2 3 355.416 0.268 50 0 FCAAHL Cc1ccccc1[C@H](C[N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O)N(C)C ZINC000534665381 490395290 /nfs/dbraw/zinc/39/52/90/490395290.db2.gz YCQRZSRJNPIIIK-LBPRGKRZSA-N -2 3 352.416 0.777 50 0 FCAAHL COc1cccc(OC)c1-c1[nH]c(=O)[n-]c1-c1c([O-])n(C)c(=O)n(C)c1=O ZINC000604419041 492060562 /nfs/dbraw/zinc/06/05/62/492060562.db2.gz OLQSBVOHDDASMH-UHFFFAOYSA-N -2 3 374.353 0.934 50 0 FCAAHL CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccc(C)c(C)c3)c(=O)c1-2 ZINC000100085683 209208562 /nfs/dbraw/zinc/20/85/62/209208562.db2.gz ICCXKLSOKHDUBT-DZGCQCFKSA-N -2 3 357.366 0.943 50 0 FCAAHL C[C@H](Oc1ccccc1CN1CCN(c2cc(=O)[n-]c(N)n2)CC1)C(=O)[O-] ZINC000215187725 132269697 /nfs/dbraw/zinc/26/96/97/132269697.db2.gz OWVCNJRXGXVXJR-LBPRGKRZSA-N -2 3 373.413 0.526 50 0 FCAAHL CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3cc(C)cc(C)c3)c(=O)c1-2 ZINC000000811052 487469704 /nfs/dbraw/zinc/46/97/04/487469704.db2.gz FOBTVDUCPRNSBE-ZFWWWQNUSA-N -2 3 357.366 0.943 50 0 FCAAHL O=C1[N-]C(=O)c2cc([N-]S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)ccc21 ZINC000005881821 487491727 /nfs/dbraw/zinc/49/17/27/487491727.db2.gz OOSMATIYMSSFNF-UHFFFAOYSA-N -2 3 358.335 0.541 50 0 FCAAHL CCOC(=O)c1[n-][n-]c2c(O)n(-c3cc(C(C)=O)ccc3OC)c(=O)c1-2 ZINC000017837740 487598969 /nfs/dbraw/zinc/59/89/69/487598969.db2.gz TXIBPILFQLURGF-CHWSQXEVSA-N -2 3 359.338 0.278 50 0 FCAAHL CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000018100608 487600779 /nfs/dbraw/zinc/60/07/79/487600779.db2.gz QHTIJLSTFOWNOL-ZJUUUORDSA-N -2 3 366.171 0.829 50 0 FCAAHL O=C([O-])CCc1cc2n(n1)CCN(C(=O)c1ccccc1-c1nnn[n-]1)C2 ZINC000072470314 488381501 /nfs/dbraw/zinc/38/15/01/488381501.db2.gz VVRMLSPESSTYIP-UHFFFAOYSA-N -2 3 367.369 0.736 50 0 FCAAHL O=C([O-])CCc1cc2n(n1)CCN(C(=O)c1ccccc1-c1nn[n-]n1)C2 ZINC000072470314 488381502 /nfs/dbraw/zinc/38/15/02/488381502.db2.gz VVRMLSPESSTYIP-UHFFFAOYSA-N -2 3 367.369 0.736 50 0 FCAAHL COc1ccccc1[C@@H]1CN(C(=O)Cc2cnc(C)[n-]c2=O)C[C@H]1C(=O)[O-] ZINC000092004644 209011800 /nfs/dbraw/zinc/01/18/00/209011800.db2.gz RJAHTZYXJKVDEW-LSDHHAIUSA-N -2 3 371.393 0.956 50 0 FCAAHL Cc1nccn1C[C@H](C)CNC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000072997373 488383662 /nfs/dbraw/zinc/38/36/62/488383662.db2.gz GAOGULBOKBCFOK-SECBINFHSA-N -2 3 356.386 0.903 50 0 FCAAHL COc1cccc([C@@H]2CN(C(=O)Cc3cnc(C)[n-]c3=O)C[C@H]2C(=O)[O-])c1 ZINC000092107802 488474163 /nfs/dbraw/zinc/47/41/63/488474163.db2.gz HEGCJFVACGBSGH-JKSUJKDBSA-N -2 3 371.393 0.956 50 0 FCAAHL CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccc(CC)cc3)c(=O)c1-2 ZINC000100639114 222248150 /nfs/dbraw/zinc/24/81/50/222248150.db2.gz GRWHQLHFLOEFCN-HIFRSBDPSA-N -2 3 357.366 0.888 50 0 FCAAHL CCCn1c([O-])c2[nH]c(-c3ccc(S(=O)(=O)[O-])cc3)nc2nc1=O ZINC000003995486 487473454 /nfs/dbraw/zinc/47/34/54/487473454.db2.gz UYDRRQPGDSIMNU-UHFFFAOYSA-N -2 3 350.356 0.737 50 0 aggregator,in-vivo FCAAHL CCCn1c([O-])c2[n-]c(-c3ccc(S(=O)(=O)[O-])cc3)nc2nc1=O ZINC000003995486 487473458 /nfs/dbraw/zinc/47/34/58/487473458.db2.gz UYDRRQPGDSIMNU-UHFFFAOYSA-N -3 3 350.356 0.737 50 0 aggregator,in-vivo FCAAHL CC(C)n1cc(C(=O)[O-])c(=O)c(C(=O)NC2CCN(CC(=O)[O-])CC2)c1 ZINC000299760224 210012056 /nfs/dbraw/zinc/01/20/56/210012056.db2.gz OYFFMGLNCUBLIU-UHFFFAOYSA-N -2 3 365.386 0.406 50 0 FCAAHL COc1cccc(-n2c(O)c3[n-][n-]c(C(=O)OC[C@@H]4CCCO4)c-3c2=O)c1 ZINC000016040550 220176173 /nfs/dbraw/zinc/17/61/73/220176173.db2.gz JFSNGQDCCGHJFF-IHRRRGAJSA-N -2 3 373.365 0.235 50 0 biogenic FCAAHL COC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3Br)c(=O)c1-2 ZINC000018157497 211194250 /nfs/dbraw/zinc/19/42/50/211194250.db2.gz WDZNAZASSADKQS-RKDXNWHRSA-N -2 3 352.144 0.439 50 0 FCAAHL CC(C)(NC(=O)c1cccs1)C(=O)NCCc1nc([O-])cc(=O)[n-]1 ZINC000065397134 221211109 /nfs/dbraw/zinc/21/11/09/221211109.db2.gz WNNGNGGEZHJTPF-UHFFFAOYSA-N -2 3 350.400 0.404 50 0 FCAAHL CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccc(Cl)cc3)c(=O)c1-2 ZINC000004104548 487474628 /nfs/dbraw/zinc/47/46/28/487474628.db2.gz KCTUGKGYNYCRST-YPMHNXCESA-N -2 3 363.757 0.979 50 0 FCAAHL COC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccc(C)c(Cl)c3)c(=O)c1-2 ZINC000004673123 487480204 /nfs/dbraw/zinc/48/02/04/487480204.db2.gz CNDSWJGYIOTWMA-DGCLKSJQSA-N -2 3 363.757 0.898 50 0 FCAAHL CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3cccc(Cl)c3)c(=O)c1-2 ZINC000005443110 487489692 /nfs/dbraw/zinc/48/96/92/487489692.db2.gz AKOBZUGGULHISJ-AAEUAGOBSA-N -2 3 363.757 0.979 50 0 FCAAHL Nc1nc([C@H]2C[C@@H](NC(=O)c3cc(=O)n(-c4ccccc4)[n-]3)C2)cc(=O)[n-]1 ZINC000253535471 488521046 /nfs/dbraw/zinc/52/10/46/488521046.db2.gz SZLWJTSSZZTYJP-PHIMTYICSA-N -2 3 366.381 0.919 50 0 FCAAHL Cc1cc(C[N-]S(=O)(=O)c2sc3c(c2C(=O)[O-])CCNC3)no1 ZINC000067742959 221280705 /nfs/dbraw/zinc/28/07/05/221280705.db2.gz HOVUIBVHNKBRJA-UHFFFAOYSA-N -2 3 357.413 0.867 50 0 FCAAHL O=C([O-])c1c2c(sc1S(=O)(=O)N1CCC(C(=O)[O-])CC1)CNCC2 ZINC000067955185 221309647 /nfs/dbraw/zinc/30/96/47/221309647.db2.gz DFVCVDOIJVOGRW-UHFFFAOYSA-N -2 3 374.440 0.577 50 0 FCAAHL CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccc(OCC)cc3)c(=O)c1-2 ZINC000005252601 487486759 /nfs/dbraw/zinc/48/67/59/487486759.db2.gz MSCKYIVSYZPZJI-HIFRSBDPSA-N -2 3 373.365 0.725 50 0 FCAAHL Cc1nc2c(c(=O)[n-]1)CCN(C(=O)c1ccc(-n3cnnn3)cc1[O-])CC2 ZINC000215686216 488440649 /nfs/dbraw/zinc/44/06/49/488440649.db2.gz VEKDBQDLCFVVMQ-UHFFFAOYSA-N -2 3 367.369 0.001 50 0 FCAAHL COc1cccc(-n2c(O)c3[n-][n-]c(C(=O)OC[C@H]4CCCO4)c-3c2=O)c1 ZINC000016040552 220175726 /nfs/dbraw/zinc/17/57/26/220175726.db2.gz JFSNGQDCCGHJFF-RDBSUJKOSA-N -2 3 373.365 0.235 50 0 biogenic FCAAHL CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000097958255 222218146 /nfs/dbraw/zinc/21/81/46/222218146.db2.gz QHTIJLSTFOWNOL-UWVGGRQHSA-N -2 3 366.171 0.829 50 0 FCAAHL CCOc1ccc(-n2c([O-])c3n(C(C)=O)[n-]c(C(=O)OC)c-3c2=O)cc1 ZINC000100628310 222248290 /nfs/dbraw/zinc/24/82/90/222248290.db2.gz IBWFFQADTMYRAT-GXTWGEPZSA-N -2 3 359.338 0.334 50 0 FCAAHL CCc1ccc(-c2c(-c3c([O-])n(C)c(=O)n(C)c3=O)[n-]c(=O)n2C)cc1 ZINC000238950684 488459071 /nfs/dbraw/zinc/45/90/71/488459071.db2.gz ZHZXVMAPAKRPNA-UHFFFAOYSA-N -2 3 356.382 0.713 50 0 FCAAHL O=C([O-])Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)[N-]C3=O)cc1 ZINC000095940926 488487804 /nfs/dbraw/zinc/48/78/04/488487804.db2.gz NQSWFRALGFJKHJ-UHFFFAOYSA-N -3 3 360.347 0.998 50 0 FCAAHL Cc1ncc(CC(=O)N2CCc3c(c(C(=O)[O-])nn3CC3CC3)C2)c(=O)[n-]1 ZINC000067975757 1216711258 /nfs/dbraw/zinc/71/12/58/1216711258.db2.gz IYRILWCTNLFBCJ-UHFFFAOYSA-N -2 3 371.397 0.510 50 0 FCAAHL CCOC(=O)CCc1c(C)nc(-n2[n-]c(C)c(CCO)c2=O)[n-]c1=O ZINC000015986864 211151835 /nfs/dbraw/zinc/15/18/35/211151835.db2.gz HTJHAZFKQFXCLI-UHFFFAOYSA-N -2 3 350.375 0.309 50 0 FCAAHL COC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccc(C)c(Cl)c3)c(=O)c1-2 ZINC000101092073 222262072 /nfs/dbraw/zinc/26/20/72/222262072.db2.gz CNDSWJGYIOTWMA-YPMHNXCESA-N -2 3 363.757 0.898 50 0 FCAAHL CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccc(C)c(C)c3)c(=O)c1-2 ZINC000004537529 487478365 /nfs/dbraw/zinc/47/83/65/487478365.db2.gz ICCXKLSOKHDUBT-ZFWWWQNUSA-N -2 3 357.366 0.943 50 0 FCAAHL Cc1c(CC(=O)N2CCC(C(N)=O)CC2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000006073335 487493176 /nfs/dbraw/zinc/49/31/76/487493176.db2.gz MVWLLIPZETXRBD-UHFFFAOYSA-N -2 3 360.366 0.779 50 0 biogenic FCAAHL CCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O ZINC000033330709 487794520 /nfs/dbraw/zinc/79/45/20/487794520.db2.gz CKNXXLJIXFLDMN-UHFFFAOYSA-N -2 3 352.372 0.004 50 0 FCAAHL Cc1nc(C)c(CC(=O)N2CCC(C(=O)[O-])(n3cccn3)CC2)c(=O)[n-]1 ZINC000072479912 488382002 /nfs/dbraw/zinc/38/20/02/488382002.db2.gz KAXWAOSBINMNNO-UHFFFAOYSA-N -2 3 359.386 0.228 50 0 FCAAHL O=c1[n-]c(=O)c(S(=O)(=O)[N-]CCSCc2ccccc2F)c[nH]1 ZINC000096870202 527445702 /nfs/dbraw/zinc/44/57/02/527445702.db2.gz BIZUMZYZSHSQRV-UHFFFAOYSA-N -2 3 359.404 0.414 50 0 FCAAHL O=C([O-])[C@@H]1CN(C(=O)c2ccc(N3CC(=O)[N-]C3=O)cc2)C[C@H]1C1CC1 ZINC000091807978 221799105 /nfs/dbraw/zinc/79/91/05/221799105.db2.gz KIHWWWUOFRYDPO-UONOGXRCSA-N -2 3 357.366 0.926 50 0 FCAAHL CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccc(CC)cc3)c(=O)c1-2 ZINC000100639116 222247628 /nfs/dbraw/zinc/24/76/28/222247628.db2.gz GRWHQLHFLOEFCN-DZGCQCFKSA-N -2 3 357.366 0.888 50 0 FCAAHL CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccc(CC)cc3)c(=O)c1-2 ZINC000100639111 222247899 /nfs/dbraw/zinc/24/78/99/222247899.db2.gz GRWHQLHFLOEFCN-ZFWWWQNUSA-N -2 3 357.366 0.888 50 0 FCAAHL CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccc(Cl)cc3)c(=O)c1-2 ZINC000100660864 222248902 /nfs/dbraw/zinc/24/89/02/222248902.db2.gz KCTUGKGYNYCRST-WCQYABFASA-N -2 3 363.757 0.979 50 0 FCAAHL CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccc(Cl)cc3)c(=O)c1-2 ZINC000100660859 222249622 /nfs/dbraw/zinc/24/96/22/222249622.db2.gz KCTUGKGYNYCRST-DGCLKSJQSA-N -2 3 363.757 0.979 50 0 FCAAHL Cc1c(CC(=O)N[C@H]2C=CS(=O)(=O)C2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000009052084 487524016 /nfs/dbraw/zinc/52/40/16/487524016.db2.gz GUNYYYLSXUQCLA-VIFPVBQESA-N -2 3 365.363 0.482 50 0 FCAAHL Nc1nc(CC(=O)N2CCC[C@@H](c3ccc(C(=O)[O-])cc3)C2)cc(=O)[n-]1 ZINC000095366835 488481495 /nfs/dbraw/zinc/48/14/95/488481495.db2.gz OLJCIPGEFBZZQS-CYBMUJFWSA-N -2 3 356.382 0.999 50 0 FCAAHL O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]CCN2CCC[C@H](CO)C2)c1 ZINC000670450751 493569252 /nfs/dbraw/zinc/56/92/52/493569252.db2.gz DLRWJSCJAWLRBG-NSHDSACASA-N -2 3 360.407 0.507 50 0 FCAAHL CCOC(=O)c1[n-][n-]c2c(O)n(-c3cccc(Br)c3)c(=O)c1-2 ZINC000018115137 211192728 /nfs/dbraw/zinc/19/27/28/211192728.db2.gz JPXLAETUEQVNIJ-VHSXEESVSA-N -2 3 366.171 0.829 50 0 FCAAHL COC(=O)c1[n-][n-]c2c(O)n(-c3cccc(Br)c3)c(=O)c1-2 ZINC000100061773 222234249 /nfs/dbraw/zinc/23/42/49/222234249.db2.gz JFTSJZNBEXVZNC-BDAKNGLRSA-N -2 3 352.144 0.439 50 0 FCAAHL CCOC(=O)c1[n-][n-]c2c(O)n(-c3cc(C(C)=O)ccc3OC)c(=O)c1-2 ZINC000100166183 222238443 /nfs/dbraw/zinc/23/84/43/222238443.db2.gz TXIBPILFQLURGF-OLZOCXBDSA-N -2 3 359.338 0.278 50 0 FCAAHL CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccc(OC)cc3)c(=O)c1-2 ZINC000101149557 222263235 /nfs/dbraw/zinc/26/32/35/222263235.db2.gz JPUQXHRTAMWBMF-GXTWGEPZSA-N -2 3 359.338 0.334 50 0 FCAAHL O=C([O-])[C@@H]1CCCN(S(=O)(=O)[N-]Cc2noc(-c3cccs3)n2)C1 ZINC000670441125 493568269 /nfs/dbraw/zinc/56/82/69/493568269.db2.gz PYFDMMOUDOVVQM-SECBINFHSA-N -2 3 372.428 0.929 50 0 FCAAHL O=c1[n-]c(=O)c(S(=O)(=O)[N-]c2ccc(Br)cc2F)c[nH]1 ZINC000004495760 487478373 /nfs/dbraw/zinc/47/83/73/487478373.db2.gz FBFUQKZXMMDFMC-UHFFFAOYSA-N -2 3 364.152 0.766 50 0 FCAAHL CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccc(OCC)cc3)c(=O)c1-2 ZINC000005252598 487486466 /nfs/dbraw/zinc/48/64/66/487486466.db2.gz MSCKYIVSYZPZJI-DZGCQCFKSA-N -2 3 373.365 0.725 50 0 FCAAHL COc1ccc(-c2cc(C(=O)NCCc3nc([O-])cc(=O)[n-]3)[nH]n2)cc1 ZINC000091664239 523095208 /nfs/dbraw/zinc/09/52/08/523095208.db2.gz COCJXDYBUPHKJT-UHFFFAOYSA-N -2 3 355.354 0.847 50 0 FCAAHL COC(=O)c1[n-][n-]c2c(O)n(-c3cccc(Br)c3)c(=O)c1-2 ZINC000100061769 222234868 /nfs/dbraw/zinc/23/48/68/222234868.db2.gz JFTSJZNBEXVZNC-DTWKUNHWSA-N -2 3 352.144 0.439 50 0 FCAAHL NC(=O)CC[C@@H]([N-]S(=O)(=O)c1ccccc1C(F)(F)F)C(=O)[O-] ZINC000002646224 487470394 /nfs/dbraw/zinc/47/03/94/487470394.db2.gz MKMYDGDMMJGGPJ-MRVPVSSYSA-N -2 3 354.306 0.702 50 0 FCAAHL COc1ccc([O-])c(C(=O)N2CCO[C@H](CN(CC(=O)[O-])C(C)=O)C2)c1 ZINC000653552913 493159931 /nfs/dbraw/zinc/15/99/31/493159931.db2.gz NAHVBMNPSMYKKX-ZDUSSCGKSA-N -2 3 366.370 0.175 50 0 FCAAHL O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]CCN2CCC[C@@H](CO)C2)c1 ZINC000670450750 493569309 /nfs/dbraw/zinc/56/93/09/493569309.db2.gz DLRWJSCJAWLRBG-LLVKDONJSA-N -2 3 360.407 0.507 50 0 FCAAHL CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3Br)c(=O)c1-2 ZINC000100054154 222234406 /nfs/dbraw/zinc/23/44/06/222234406.db2.gz OWLWVHQPNQOEEB-ZJUUUORDSA-N -2 3 366.171 0.829 50 0 FCAAHL COC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3Br)c(=O)c1-2 ZINC000100063672 222234470 /nfs/dbraw/zinc/23/44/70/222234470.db2.gz WDZNAZASSADKQS-DTWKUNHWSA-N -2 3 352.144 0.439 50 0 FCAAHL COC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3Br)c(=O)c1-2 ZINC000100063676 222234956 /nfs/dbraw/zinc/23/49/56/222234956.db2.gz WDZNAZASSADKQS-IUCAKERBSA-N -2 3 352.144 0.439 50 0 FCAAHL CO[C@](O)([N-]c1ccccn1)C1=C([O-])c2ccccc2S(=O)(=O)N1C ZINC000101172276 222264893 /nfs/dbraw/zinc/26/48/93/222264893.db2.gz QROVADNFQGPVAJ-HOTGVXAUSA-N -2 3 363.395 0.672 50 0 FCAAHL COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000004134322 487474785 /nfs/dbraw/zinc/47/47/85/487474785.db2.gz OHVYSJVGZSSBRG-BDAKNGLRSA-N -2 3 352.144 0.439 50 0 FCAAHL CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccc(OC)cc3)c(=O)c1-2 ZINC000005164588 487486372 /nfs/dbraw/zinc/48/63/72/487486372.db2.gz JPUQXHRTAMWBMF-OCCSQVGLSA-N -2 3 359.338 0.334 50 0 FCAAHL CC[C@H](C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O ZINC000033330716 487794587 /nfs/dbraw/zinc/79/45/87/487794587.db2.gz VLNXZUNHDIPYAA-VIFPVBQESA-N -2 3 366.399 0.392 50 0 FCAAHL Cc1ccccc1[C@@H](C[N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O)N(C)C ZINC000534665380 490395783 /nfs/dbraw/zinc/39/57/83/490395783.db2.gz YCQRZSRJNPIIIK-GFCCVEGCSA-N -2 3 352.416 0.777 50 0 FCAAHL CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccc(CC)cc3)c(=O)c1-2 ZINC000000811060 219324700 /nfs/dbraw/zinc/32/47/00/219324700.db2.gz GRWHQLHFLOEFCN-UKRRQHHQSA-N -2 3 357.366 0.888 50 0 FCAAHL COc1ccc(CCNC(=O)CSc2nc([O-])cc(=O)[n-]2)cc1OC ZINC000013658256 220081377 /nfs/dbraw/zinc/08/13/77/220081377.db2.gz YWOUFXJYWMPSRU-UHFFFAOYSA-N -2 3 365.411 0.944 50 0 biogenic FCAAHL CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccc(C)c(C)c3)c(=O)c1-2 ZINC000100085676 222234624 /nfs/dbraw/zinc/23/46/24/222234624.db2.gz ICCXKLSOKHDUBT-UKRRQHHQSA-N -2 3 357.366 0.943 50 0 FCAAHL O=C([O-])[C@@]12CN(Cc3cc(=O)n4nc[n-]c4n3)C[C@@H]1c1ccccc1OC2 ZINC000102308923 222293807 /nfs/dbraw/zinc/29/38/07/222293807.db2.gz KXZLOUOWCJEYFD-FZKQIMNGSA-N -2 3 367.365 0.480 50 0 FCAAHL O=C(NCCS(=O)(=O)[N-]c1ccccn1)c1nc2ccccc2c(=O)[n-]1 ZINC000072288956 484270822 /nfs/dbraw/zinc/27/08/22/484270822.db2.gz XVDHKIWXZHJHIZ-UHFFFAOYSA-N -2 3 373.394 0.490 50 0 FCAAHL Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)Nc1ncccc1[O-] ZINC000021402336 487614780 /nfs/dbraw/zinc/61/47/80/487614780.db2.gz XAQNJVXSQUFMRC-UHFFFAOYSA-N -2 3 359.386 0.587 50 0 FCAAHL CCCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O ZINC000033330711 487794731 /nfs/dbraw/zinc/79/47/31/487794731.db2.gz UPKDGFAUXMMJBD-UHFFFAOYSA-N -2 3 366.399 0.394 50 0 FCAAHL COc1ccccc1[C@@H]1CN(C(=O)c2cn(C)c(=O)[n-]c2=O)C[C@H]1C(=O)[O-] ZINC000091694330 488467756 /nfs/dbraw/zinc/46/77/56/488467756.db2.gz JLIVDHZHIXEMKE-NWDGAFQWSA-N -2 3 373.365 0.023 50 0 FCAAHL COc1cccc([C@@H]2CN(C(=O)c3cn(C)c(=O)[n-]c3=O)C[C@H]2C(=O)[O-])c1 ZINC000092037227 488473085 /nfs/dbraw/zinc/47/30/85/488473085.db2.gz LHVYWHOZRWCLEE-QWHCGFSZSA-N -2 3 373.365 0.023 50 0 FCAAHL Cn1cc(C(=O)N2CCC[C@@H](c3cccc(C(=O)[O-])c3)C2)c(=O)[n-]c1=O ZINC000095378139 488482806 /nfs/dbraw/zinc/48/28/06/488482806.db2.gz SSARRPCIMORNKU-CYBMUJFWSA-N -2 3 357.366 0.792 50 0 FCAAHL C[C@@H](Oc1ccccc1CN1CCN(c2cc(=O)[n-]c(N)n2)CC1)C(=O)[O-] ZINC000215187778 132269722 /nfs/dbraw/zinc/26/97/22/132269722.db2.gz OWVCNJRXGXVXJR-GFCCVEGCSA-N -2 3 373.413 0.526 50 0 FCAAHL CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000097958254 222217498 /nfs/dbraw/zinc/21/74/98/222217498.db2.gz QHTIJLSTFOWNOL-VHSXEESVSA-N -2 3 366.171 0.829 50 0 FCAAHL COC(=O)c1[n-][n-]c2c(O)n(-c3cccc(Br)c3)c(=O)c1-2 ZINC000004481741 487479190 /nfs/dbraw/zinc/47/91/90/487479190.db2.gz JFTSJZNBEXVZNC-IUCAKERBSA-N -2 3 352.144 0.439 50 0 FCAAHL CCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1c(C)[nH]c(=O)[n-]c1=O ZINC000033330778 487794581 /nfs/dbraw/zinc/79/45/81/487794581.db2.gz UYBUIPLUWNVHKC-UHFFFAOYSA-N -2 3 366.399 0.312 50 0 FCAAHL Cc1nc2c(c(=O)[n-]1)CCN(C(=O)c1cc(=O)n(-c3ccccc3)[n-]1)CC2 ZINC000215752593 488440768 /nfs/dbraw/zinc/44/07/68/488440768.db2.gz KEGFFUNTVXVSDU-UHFFFAOYSA-N -2 3 365.393 0.798 50 0 FCAAHL COCC[C@]1(C(=O)[O-])CCCN(C(=O)Cc2c(C)nc(C)[n-]c2=O)C1 ZINC000091254630 488462440 /nfs/dbraw/zinc/46/24/40/488462440.db2.gz PDLMBIYNAAOOQS-QGZVFWFLSA-N -2 3 351.403 0.659 50 0 FCAAHL CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3cccc(Cl)c3)c(=O)c1-2 ZINC000101306060 488494557 /nfs/dbraw/zinc/49/45/57/488494557.db2.gz AKOBZUGGULHISJ-DGCLKSJQSA-N -2 3 363.757 0.979 50 0 FCAAHL CCOC(=O)c1[n-][n-]c2c(O)n(-c3cc(Cl)ccc3OC)c(=O)c1-2 ZINC000100639772 222247996 /nfs/dbraw/zinc/24/79/96/222247996.db2.gz JKNBQCGXSBPIGB-GHMZBOCLSA-N -2 3 351.746 0.729 50 0 FCAAHL CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3cc(C)cc(C)c3)c(=O)c1-2 ZINC000100639102 222248079 /nfs/dbraw/zinc/24/80/79/222248079.db2.gz FOBTVDUCPRNSBE-UKRRQHHQSA-N -2 3 357.366 0.943 50 0 FCAAHL Cc1cc(=NC(=O)[C@@H]2[C@H](C(=O)[O-])C2(C)C)n([C@H]2CCS(=O)(=O)C2)[n-]1 ZINC000334159169 229899218 /nfs/dbraw/zinc/89/92/18/229899218.db2.gz KGGFLHRLQUOSRJ-ZMLRMANQSA-N -2 3 355.416 0.268 50 0 FCAAHL COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000004134321 487474697 /nfs/dbraw/zinc/47/46/97/487474697.db2.gz OHVYSJVGZSSBRG-IUCAKERBSA-N -2 3 352.144 0.439 50 0 FCAAHL CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccc(Cl)cc3)c(=O)c1-2 ZINC000004104547 487474898 /nfs/dbraw/zinc/47/48/98/487474898.db2.gz KCTUGKGYNYCRST-AAEUAGOBSA-N -2 3 363.757 0.979 50 0 FCAAHL CO[C@@](O)([N-]c1ccccn1)C1=C([O-])c2ccccc2S(=O)(=O)N1C ZINC000044123092 487909577 /nfs/dbraw/zinc/90/95/77/487909577.db2.gz QROVADNFQGPVAJ-JKSUJKDBSA-N -2 3 363.395 0.672 50 0 FCAAHL COc1ccc(CC[N-]S(=O)(=O)c2n[nH]cc2C(=O)[O-])cc1OC ZINC000075166035 488396217 /nfs/dbraw/zinc/39/62/17/488396217.db2.gz FPQRUEAMCBXJEJ-UHFFFAOYSA-N -2 3 355.372 0.646 50 0 FCAAHL Cc1c(CC(=O)NCCN2CCOCC2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000020548638 525691911 /nfs/dbraw/zinc/69/19/11/525691911.db2.gz HXNCFMDGHIDAIH-UHFFFAOYSA-N -2 3 362.382 0.504 50 0 FCAAHL CC(=O)Nc1c([O-])nc(SCC(=O)Nc2cccc(Cl)c2)[n-]c1=O ZINC000000887833 219337034 /nfs/dbraw/zinc/33/70/34/219337034.db2.gz QMEHIOSUGCXUGN-UHFFFAOYSA-N -2 3 368.802 0.529 50 0 FCAAHL Cc1cc(C[N-]S(=O)(=O)c2sc3c(c2C(=O)[O-])CCNC3)on1 ZINC000067587293 221259535 /nfs/dbraw/zinc/25/95/35/221259535.db2.gz FNNASNWVHWZVHE-UHFFFAOYSA-N -2 3 357.413 0.867 50 0 FCAAHL CCOC(=O)c1[n-][n-]c2c(O)n(-c3cc(C(C)=O)ccc3OC)c(=O)c1-2 ZINC000100166179 222238032 /nfs/dbraw/zinc/23/80/32/222238032.db2.gz TXIBPILFQLURGF-STQMWFEESA-N -2 3 359.338 0.278 50 0 FCAAHL Cc1cccc(CSCC[N-]S(=O)(=O)c2c[nH]c(=O)[n-]c2=O)c1 ZINC000096870203 524460130 /nfs/dbraw/zinc/46/01/30/524460130.db2.gz ZFBCVQROZOFURV-UHFFFAOYSA-N -2 3 355.441 0.583 50 0 FCAAHL CC(=O)Nc1c([O-])nc(SCC(=O)Nc2c(C)cccc2C)[n-]c1=O ZINC000000796562 219322184 /nfs/dbraw/zinc/32/21/84/219322184.db2.gz VKHOWRFFZSGKFE-UHFFFAOYSA-N -2 3 362.411 0.492 50 0 FCAAHL O=C([O-])CCNC(=O)NCc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1 ZINC000013691575 220087595 /nfs/dbraw/zinc/08/75/95/220087595.db2.gz QVGDWIJGKBYOPR-UHFFFAOYSA-N -2 3 356.342 0.383 50 0 FCAAHL CCOC(=O)c1[n-][n-]c2c(O)n(-c3cccc(Br)c3)c(=O)c1-2 ZINC000100059256 222234772 /nfs/dbraw/zinc/23/47/72/222234772.db2.gz JPXLAETUEQVNIJ-NXEZZACHSA-N -2 3 366.171 0.829 50 0 FCAAHL CCOC(=O)c1[n-][n-]c2c(O)n(-c3cc(C(C)=O)ccc3OC)c(=O)c1-2 ZINC000100166175 222238055 /nfs/dbraw/zinc/23/80/55/222238055.db2.gz TXIBPILFQLURGF-QWHCGFSZSA-N -2 3 359.338 0.278 50 0 FCAAHL CCOC(=O)c1[n-][n-]c2c(O)n(-c3cc(Cl)ccc3OC)c(=O)c1-2 ZINC000100639769 222247759 /nfs/dbraw/zinc/24/77/59/222247759.db2.gz JKNBQCGXSBPIGB-WDEREUQCSA-N -2 3 351.746 0.729 50 0 FCAAHL CCOC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccc(OCC)cc3)c(=O)c1-2 ZINC000101163409 222263110 /nfs/dbraw/zinc/26/31/10/222263110.db2.gz MSCKYIVSYZPZJI-ZFWWWQNUSA-N -2 3 373.365 0.725 50 0 FCAAHL COC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3Br)c(=O)c1-2 ZINC000004104538 487474823 /nfs/dbraw/zinc/47/48/23/487474823.db2.gz WDZNAZASSADKQS-BDAKNGLRSA-N -2 3 352.144 0.439 50 0 FCAAHL Cc1c(CC(=O)N[C@@H]2C=CS(=O)(=O)C2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000009052087 487524083 /nfs/dbraw/zinc/52/40/83/487524083.db2.gz GUNYYYLSXUQCLA-SECBINFHSA-N -2 3 365.363 0.482 50 0 FCAAHL O=C([O-])C1(Oc2ccccc2)CCN(C(=O)c2c[nH]c(=O)[n-]c2=O)CC1 ZINC000072477178 488381706 /nfs/dbraw/zinc/38/17/06/488381706.db2.gz ZLGAYANWCXHEMQ-UHFFFAOYSA-N -2 3 359.338 0.202 50 0 FCAAHL CC(=O)Nc1c([O-])nc(SCC(=O)N[C@H](C)c2ccccc2)[n-]c1=O ZINC000000884903 219336368 /nfs/dbraw/zinc/33/63/68/219336368.db2.gz URZMHVQQFHWDJY-SECBINFHSA-N -2 3 362.411 0.114 50 0 FCAAHL Cc1c(CC(=O)N[C@H]2CCS(=O)(=O)C2)c(=O)oc2cc([O-])cc([O-])c12 ZINC000013654964 220081913 /nfs/dbraw/zinc/08/19/13/220081913.db2.gz FNJWCPTUOJZUBG-VIFPVBQESA-N -2 3 367.379 0.358 50 0 FCAAHL O=C(CSc1nc([O-])cc(=O)[n-]1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000015958253 220173351 /nfs/dbraw/zinc/17/33/51/220173351.db2.gz ZIMRYGMCZYKLBF-MNOVXSKESA-N -2 3 374.422 0.375 50 0 FCAAHL Cc1nc2c(c(=O)[n-]1)CCN(C(=O)c1ccc(-n3cc([O-])[nH]c3=O)cc1)C2 ZINC000071776268 221374817 /nfs/dbraw/zinc/37/48/17/221374817.db2.gz ZIAUOGBAGLFAIE-UHFFFAOYSA-N -2 3 367.365 0.333 50 0 FCAAHL CC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c21 ZINC000001621007 487470043 /nfs/dbraw/zinc/47/00/43/487470043.db2.gz DACUJXBUANTBKE-UHFFFAOYSA-N -3 3 361.353 0.997 50 0 in-vitro FCAAHL O=c1[n-]c(=O)c(S(=O)(=O)[N-]CCSc2ccc(Cl)cc2)c[nH]1 ZINC000096870206 527445821 /nfs/dbraw/zinc/44/58/21/527445821.db2.gz NCQOFRTUCTVJTG-UHFFFAOYSA-N -2 3 361.832 0.787 50 0 FCAAHL O=C([O-])[C@]12C[C@@]1(C(=O)[O-])CN(CC(=O)NCCc1ccc(F)cc1)C2 ZINC001704310863 1286222782 /nfs/dbraw/zinc/22/27/82/1286222782.db2.gz UXJRTEFUUJSJIE-CALCHBBNSA-N -2 3 350.346 0.346 50 0 FCAAHL