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JWKBDBDKNUWPMA-LURJTMIESA-N 0 2 237.215 0.207 20 0 BCADLN CC(C)NC(=O)c1c[nH]n(C(C)(C)C)c1=O ZINC000899237950 584187011 /nfs/dbraw/zinc/18/70/11/584187011.db2.gz VBXDUTQIKXOUMB-QMMMGPOBSA-N 0 2 225.292 0.754 20 0 BCADLN CO[C@@H](C)c1cc(=O)n(C2CCOCC2)[nH]1 ZINC000899349522 584203470 /nfs/dbraw/zinc/20/34/70/584203470.db2.gz DXCRLMDEBYKARJ-QMMMGPOBSA-N 0 2 226.276 0.789 20 0 BCADLN CONC(=O)CNC(=S)NC1(C)CCC1 ZINC000899574893 584220179 /nfs/dbraw/zinc/22/01/79/584220179.db2.gz BXGIWGHXSQCOKD-UHFFFAOYSA-N 0 2 231.321 0.071 20 0 BCADLN CCC(C)(C)NC(=S)NCC(=O)NOC ZINC000899575040 584220224 /nfs/dbraw/zinc/22/02/24/584220224.db2.gz GHXGKRITTZPNCC-UHFFFAOYSA-N 0 2 233.337 0.317 20 0 BCADLN COC[C@@](C)([NH2+]Cc1ccc(OC)o1)C(=O)[O-] ZINC000900035870 584268174 /nfs/dbraw/zinc/26/81/74/584268174.db2.gz QCDVEYFOGJUFIE-LLVKDONJSA-N 0 2 243.259 0.868 20 0 BCADLN CONC(=O)CN1CSCCSC1 ZINC000900104053 584271968 /nfs/dbraw/zinc/27/19/68/584271968.db2.gz KMTZIRQYASQGPT-UHFFFAOYSA-N 0 2 222.335 0.361 20 0 BCADLN CC[C@@H](O)[C@H](C)C(=O)Nc1nc(C)n[nH]1 ZINC000900566010 584325772 /nfs/dbraw/zinc/32/57/72/584325772.db2.gz KOGBENPZFRSFDL-CAHLUQPWSA-N 0 2 212.253 0.459 20 0 BCADLN C[N@H+]1CCC[C@H](NC(=O)Cc2c[nH]c[nH+]2)C1 ZINC000900590966 584329413 /nfs/dbraw/zinc/32/94/13/584329413.db2.gz RAQNQPUECVCYSQ-VIFPVBQESA-N 0 2 222.292 0.163 20 0 BCADLN O=C([O-])c1cccc(NCC[C@H]2CNC(=O)C2)[nH+]1 ZINC000900974179 584369755 /nfs/dbraw/zinc/36/97/55/584369755.db2.gz LCMYSRUWONQPCY-MRVPVSSYSA-N 0 2 249.270 0.718 20 0 BCADLN COCCO[N-]C(=O)CNc1cccc[nH+]1 ZINC000900955839 584370975 /nfs/dbraw/zinc/37/09/75/584370975.db2.gz RYFLEXPWWZBHGW-UHFFFAOYSA-N 0 2 225.248 0.188 20 0 BCADLN CC[C@H](Nc1cc(N(C)C)nc[nH+]1)C(=O)[O-] ZINC000900961744 584371370 /nfs/dbraw/zinc/37/13/70/584371370.db2.gz KUKVLDPFONFAIN-ZETCQYMHSA-N 0 2 224.264 0.818 20 0 BCADLN CC[C@H](Nc1cc(N(C)C)[nH+]cn1)C(=O)[O-] ZINC000900961744 584371373 /nfs/dbraw/zinc/37/13/73/584371373.db2.gz KUKVLDPFONFAIN-ZETCQYMHSA-N 0 2 224.264 0.818 20 0 BCADLN C[C@H](CNc1cc(CO)cc[nH+]1)C(=O)[O-] ZINC000900960719 584371455 /nfs/dbraw/zinc/37/14/55/584371455.db2.gz BRLVCDGOGVPVBP-SSDOTTSWSA-N 0 2 210.233 0.707 20 0 BCADLN CC[C@@H](C(=O)[O-])N(C)c1cc(CO)cc[nH+]1 ZINC000900961568 584371541 /nfs/dbraw/zinc/37/15/41/584371541.db2.gz HPTCFPXMZKPKKB-VIFPVBQESA-N 0 2 224.260 0.873 20 0 BCADLN CN(C)c1cc(N[C@H]2C[C@H](C(=O)[O-])C2)[nH+]cn1 ZINC000900964642 584371974 /nfs/dbraw/zinc/37/19/74/584371974.db2.gz HBVDLMPOPARWHY-ZKCHVHJHSA-N 0 2 236.275 0.818 20 0 BCADLN CN(C)c1cc(N[C@H]2C[C@H](C(=O)[O-])C2)nc[nH+]1 ZINC000900964642 584371977 /nfs/dbraw/zinc/37/19/77/584371977.db2.gz HBVDLMPOPARWHY-ZKCHVHJHSA-N 0 2 236.275 0.818 20 0 BCADLN O=C([O-])COCCNc1cc(CO)cc[nH+]1 ZINC000900965846 584372336 /nfs/dbraw/zinc/37/23/36/584372336.db2.gz RECPXAONXRTQHQ-UHFFFAOYSA-N 0 2 226.232 0.087 20 0 BCADLN Cc1cn(C(C)(C)C(=O)N[C@@H](C)C(=O)[O-])c[nH+]1 ZINC000901429049 584444347 /nfs/dbraw/zinc/44/43/47/584444347.db2.gz MGHNNBWWNHNQMV-QMMMGPOBSA-N 0 2 239.275 0.516 20 0 BCADLN CCc1c[nH]c(CC(=O)N[C@@H](C)C(=O)[O-])[nH+]1 ZINC000901430888 584444657 /nfs/dbraw/zinc/44/46/57/584444657.db2.gz NLPKNVSIFJENHI-LURJTMIESA-N 0 2 225.248 0.104 20 0 BCADLN O=C([O-])CCCCCNC(=O)Cc1[nH]cc[nH+]1 ZINC000901437297 584445428 /nfs/dbraw/zinc/44/54/28/584445428.db2.gz RMUDQCUWYTXGSZ-UHFFFAOYSA-N 0 2 239.275 0.713 20 0 BCADLN O=C([O-])[C@H]1CCCN1C(=O)[C@@H]1C[C@H]1c1c[nH+]c[nH]1 ZINC000901443779 584446300 /nfs/dbraw/zinc/44/63/00/584446300.db2.gz QIKQSWMDZAOPHP-NQMVMOMDSA-N 0 2 249.270 0.589 20 0 BCADLN O=C([O-])[C@H]1CCCN1C(=O)[C@@H]1C[C@H]1c1c[nH]c[nH+]1 ZINC000901443779 584446301 /nfs/dbraw/zinc/44/63/01/584446301.db2.gz QIKQSWMDZAOPHP-NQMVMOMDSA-N 0 2 249.270 0.589 20 0 BCADLN CC[C@H](C)[C@H](C[N@@H+]1CCOC[C@H]1C(=O)[O-])OC ZINC000901986933 584510015 /nfs/dbraw/zinc/51/00/15/584510015.db2.gz ARBUBQAPECWMDM-DCAQKATOSA-N 0 2 245.319 0.833 20 0 BCADLN CC[C@H](C)[C@H](C[N@H+]1CCOC[C@H]1C(=O)[O-])OC ZINC000901986933 584510017 /nfs/dbraw/zinc/51/00/17/584510017.db2.gz ARBUBQAPECWMDM-DCAQKATOSA-N 0 2 245.319 0.833 20 0 BCADLN CC(C)[C@H](CNC(=O)Cc1[nH]cc[nH+]1)C(=O)[O-] ZINC000902023678 584512741 /nfs/dbraw/zinc/51/27/41/584512741.db2.gz JSVYJWYFNNAZKV-QMMMGPOBSA-N 0 2 239.275 0.425 20 0 BCADLN O=C([O-])CN(C(=O)Cc1[nH]cc[nH+]1)C1CCC1 ZINC000902031828 584518871 /nfs/dbraw/zinc/51/88/71/584518871.db2.gz MUMUWKLKEAQKOL-UHFFFAOYSA-N 0 2 237.259 0.418 20 0 BCADLN CCOCC[N@@H+]1C[C@@H](F)C[C@H]1C(=O)[O-] ZINC000903615467 584786875 /nfs/dbraw/zinc/78/68/75/584786875.db2.gz YGZPYOQABCKVCY-YUMQZZPRSA-N 0 2 205.229 0.520 20 0 BCADLN CCOCC[N@H+]1C[C@@H](F)C[C@H]1C(=O)[O-] ZINC000903615467 584786876 /nfs/dbraw/zinc/78/68/76/584786876.db2.gz YGZPYOQABCKVCY-YUMQZZPRSA-N 0 2 205.229 0.520 20 0 BCADLN C[C@H]1CCc2nc(NS(C)(=O)=O)ncc2C1 ZINC000903688979 584788962 /nfs/dbraw/zinc/78/89/62/584788962.db2.gz HSNQCEDYPYINDK-ZETCQYMHSA-N 0 2 241.316 0.973 20 0 BCADLN CO[C@H](C)CS(=O)(=O)Nc1cnc(C)cn1 ZINC000903656033 584789085 /nfs/dbraw/zinc/78/90/85/584789085.db2.gz KZUIGRXWRHAOAK-MRVPVSSYSA-N 0 2 245.304 0.562 20 0 BCADLN Cc1[nH]ncc1C[NH2+][C@]1(C(=O)[O-])CCSC1 ZINC000904007649 584837393 /nfs/dbraw/zinc/83/73/93/584837393.db2.gz PRDIGSPUFOAORL-SNVBAGLBSA-N 0 2 241.316 0.768 20 0 BCADLN CONC(=O)CNC(=O)[C@@H](C)Cc1ccco1 ZINC000832744963 584912256 /nfs/dbraw/zinc/91/22/56/584912256.db2.gz LKBQVKCLHSGMRE-QMMMGPOBSA-N 0 2 240.259 0.252 20 0 BCADLN CONC(=O)CNC(=O)C[C@@H]1CC[C@@H](C)C1 ZINC000832762372 584912311 /nfs/dbraw/zinc/91/23/11/584912311.db2.gz PRQIIFLARNSQMR-RKDXNWHRSA-N 0 2 228.292 0.607 20 0 BCADLN CONC(=O)CNC(=O)c1ccoc1C(C)C ZINC000832754122 584912344 /nfs/dbraw/zinc/91/23/44/584912344.db2.gz ZHXZDRWBNJRISW-UHFFFAOYSA-N 0 2 240.259 0.810 20 0 BCADLN CONC(=O)CNC(=O)c1nc(C)sc1C ZINC000832753663 584912352 /nfs/dbraw/zinc/91/23/52/584912352.db2.gz TVJFDMLYOXEDSL-UHFFFAOYSA-N 0 2 243.288 0.167 20 0 BCADLN CCOc1nnc(C[N@H+](C)CCC(=O)[O-])s1 ZINC000737886288 584941668 /nfs/dbraw/zinc/94/16/68/584941668.db2.gz BDJIYFUZHCZEIP-UHFFFAOYSA-N 0 2 245.304 0.843 20 0 BCADLN CCOc1nnc(C[N@@H+](C)CCC(=O)[O-])s1 ZINC000737886288 584941669 /nfs/dbraw/zinc/94/16/69/584941669.db2.gz BDJIYFUZHCZEIP-UHFFFAOYSA-N 0 2 245.304 0.843 20 0 BCADLN NC(=O)C1(NC(=O)C(F)(F)F)CCCC1 ZINC000733779626 584953285 /nfs/dbraw/zinc/95/32/85/584953285.db2.gz FGIHGKKRUMQEKB-UHFFFAOYSA-N 0 2 224.182 0.463 20 0 BCADLN CC(C)(NC(=O)[O-])C(=O)NCc1[nH]cc[nH+]1 ZINC000736337842 584998110 /nfs/dbraw/zinc/99/81/10/584998110.db2.gz VXOWDAOVRXTSNG-UHFFFAOYSA-N 0 2 226.236 0.072 20 0 BCADLN CCCC(=O)NCC(=O)NOC1CCOCC1 ZINC000772703811 585016014 /nfs/dbraw/zinc/01/60/14/585016014.db2.gz AABVUWWLSWBJLZ-UHFFFAOYSA-N 0 2 244.291 0.130 20 0 BCADLN CCCOC(=O)[C@@H](C)[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000737029345 585022914 /nfs/dbraw/zinc/02/29/14/585022914.db2.gz GXKQFPJSKYVEMN-RKDXNWHRSA-N 0 2 229.276 0.877 20 0 BCADLN CCCOC(=O)[C@@H](C)[N@H+]1CCC[C@@H]1C(=O)[O-] ZINC000737029345 585022915 /nfs/dbraw/zinc/02/29/15/585022915.db2.gz GXKQFPJSKYVEMN-RKDXNWHRSA-N 0 2 229.276 0.877 20 0 BCADLN CCCOC(=O)[C@H](C)[N@H+](CC)CC(=O)[O-] ZINC000737029383 585022943 /nfs/dbraw/zinc/02/29/43/585022943.db2.gz HEYLCZRAEXSLNQ-QMMMGPOBSA-N 0 2 217.265 0.735 20 0 BCADLN CCCOC(=O)[C@H](C)[N@@H+](CC)CC(=O)[O-] ZINC000737029383 585022944 /nfs/dbraw/zinc/02/29/44/585022944.db2.gz HEYLCZRAEXSLNQ-QMMMGPOBSA-N 0 2 217.265 0.735 20 0 BCADLN CC[N@@H+](CC(=O)[O-])CN1C[C@@H](C(C)C)CC1=O ZINC000737075332 585024913 /nfs/dbraw/zinc/02/49/13/585024913.db2.gz PWIIRQCWTOKING-JTQLQIEISA-N 0 2 242.319 0.855 20 0 BCADLN CC[N@H+](CC(=O)[O-])CN1C[C@@H](C(C)C)CC1=O ZINC000737075332 585024914 /nfs/dbraw/zinc/02/49/14/585024914.db2.gz PWIIRQCWTOKING-JTQLQIEISA-N 0 2 242.319 0.855 20 0 BCADLN C/C=C(\C)C(=O)NS(=O)(=O)c1cccn1C ZINC000839065416 585089652 /nfs/dbraw/zinc/08/96/52/585089652.db2.gz LNNXNUIXWBXZPR-XBXARRHUSA-N 0 2 242.300 0.796 20 0 BCADLN O=C(Cn1cc[nH+]c1)[N-]OCc1cccnc1 ZINC000747582156 585180979 /nfs/dbraw/zinc/18/09/79/585180979.db2.gz ZIXMJTRAGPZEBP-UHFFFAOYSA-N 0 2 232.243 0.526 20 0 BCADLN CCCCSCC(=O)NCc1n[nH]c(=O)[nH]1 ZINC000748420882 585192795 /nfs/dbraw/zinc/19/27/95/585192795.db2.gz MSPRDJHOKUGNKI-UHFFFAOYSA-N 0 2 244.320 0.660 20 0 BCADLN C[C@@H]1CCCN1C(=O)C[C@H]1SC(=N)NC1=O ZINC000751992578 585240370 /nfs/dbraw/zinc/24/03/70/585240370.db2.gz DRXJNFQXUNIQRH-RNFRBKRXSA-N 0 2 241.316 0.554 20 0 BCADLN O=C(NN1CCCNC1=O)c1ccc(F)cn1 ZINC000752756753 585249671 /nfs/dbraw/zinc/24/96/71/585249671.db2.gz FWKZKFLGDAZRRQ-UHFFFAOYSA-N 0 2 238.222 0.281 20 0 BCADLN O=C(NN1CCCC1=O)c1ccc(F)cn1 ZINC000753432088 585258945 /nfs/dbraw/zinc/25/89/45/585258945.db2.gz CPLVQLKQQBGIPI-UHFFFAOYSA-N 0 2 223.207 0.488 20 0 BCADLN NC(=O)c1ccc(CNC(=O)C(F)(F)F)cn1 ZINC000753653145 585265622 /nfs/dbraw/zinc/26/56/22/585265622.db2.gz ILDDSHNEXRQQBV-UHFFFAOYSA-N 0 2 247.176 0.359 20 0 BCADLN Cc1[nH]nc(C(=O)N2CCOC[C@@H](C)C2)c1O ZINC000754231884 585280827 /nfs/dbraw/zinc/28/08/27/585280827.db2.gz GKCYTLSYMFGPRW-ZETCQYMHSA-N 0 2 239.275 0.532 20 0 BCADLN CCCC(C)=CC(=O)NCc1n[nH]c(=O)[nH]1 ZINC000754356251 585282936 /nfs/dbraw/zinc/28/29/36/585282936.db2.gz RTLLTOZZJJUANK-FNORWQNLSA-N 0 2 224.264 0.873 20 0 BCADLN CC(C)SCC(=O)NOCC(C)(C)O ZINC000839739460 585339584 /nfs/dbraw/zinc/33/95/84/585339584.db2.gz ALFQDYXBPYCCFA-UHFFFAOYSA-N 0 2 221.322 0.947 20 0 BCADLN CC(C)(NC(=O)C(F)(F)F)C(=O)N1CCC1 ZINC000760079871 585385377 /nfs/dbraw/zinc/38/53/77/585385377.db2.gz MFMWANNJUJMDGK-UHFFFAOYSA-N 0 2 238.209 0.676 20 0 BCADLN CS[C@@H](C)C(=O)NCCc1n[nH]c(=S)o1 ZINC000762993533 585441095 /nfs/dbraw/zinc/44/10/95/585441095.db2.gz APPIYSOISGFMHO-YFKPBYRVSA-N 0 2 247.345 0.769 20 0 BCADLN CS[C@@H](C)C(=O)NCCC1N=NC(=S)O1 ZINC000762993533 585441096 /nfs/dbraw/zinc/44/10/96/585441096.db2.gz APPIYSOISGFMHO-YFKPBYRVSA-N 0 2 247.345 0.769 20 0 BCADLN CCONC(=O)[C@@H](C)N(C)CC(F)(F)F ZINC000764074860 585459308 /nfs/dbraw/zinc/45/93/08/585459308.db2.gz JVXPXCRNZYHLGB-ZCFIWIBFSA-N 0 2 228.214 0.937 20 0 BCADLN CCOC(=O)[C@@H](C)NC(=O)[C@H](F)C(F)(F)F ZINC000764425474 585465320 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ZIIPXIVGNISADF-ZETCQYMHSA-N 0 2 224.264 0.877 20 0 BCADLN CN1CC[C@@H]([NH2+][C@H](C(=O)[O-])c2cccnc2)C1=O ZINC000830928143 587578275 /nfs/dbraw/zinc/57/82/75/587578275.db2.gz IIDCMABAFWYGKT-ZJUUUORDSA-N 0 2 249.270 0.028 20 0 BCADLN Cn1ncnc1C[N@@H+]1CCC[C@H]1CNC(=O)[O-] ZINC000831059109 587584341 /nfs/dbraw/zinc/58/43/41/587584341.db2.gz QHINJDMVQHIBKX-QMMMGPOBSA-N 0 2 239.279 0.047 20 0 BCADLN Cn1ncnc1C[N@H+]1CCC[C@H]1CNC(=O)[O-] ZINC000831059109 587584342 /nfs/dbraw/zinc/58/43/42/587584342.db2.gz QHINJDMVQHIBKX-QMMMGPOBSA-N 0 2 239.279 0.047 20 0 BCADLN COC(=O)[C@H](C)[N@@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000831059952 587584634 /nfs/dbraw/zinc/58/46/34/587584634.db2.gz NCWKYFLKDQWGIO-RCOVLWMOSA-N 0 2 219.212 0.047 20 0 BCADLN COC(=O)[C@H](C)[N@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000831059952 587584635 /nfs/dbraw/zinc/58/46/35/587584635.db2.gz NCWKYFLKDQWGIO-RCOVLWMOSA-N 0 2 219.212 0.047 20 0 BCADLN C[C@H]1C[C@@H](N[NH2+]CCCC(=O)[O-])CO1 ZINC000831072240 587584717 /nfs/dbraw/zinc/58/47/17/587584717.db2.gz MWPOERUAUNBMIP-JGVFFNPUSA-N 0 2 202.254 0.123 20 0 BCADLN COC(=O)[C@@H](C)[N@@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000831059949 587584865 /nfs/dbraw/zinc/58/48/65/587584865.db2.gz NCWKYFLKDQWGIO-HZGVNTEJSA-N 0 2 219.212 0.047 20 0 BCADLN COC(=O)[C@@H](C)[N@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000831059949 587584867 /nfs/dbraw/zinc/58/48/67/587584867.db2.gz NCWKYFLKDQWGIO-HZGVNTEJSA-N 0 2 219.212 0.047 20 0 BCADLN COC(=O)[C@@H](C)[N@@H+]1CCSC[C@H]1CC(=O)[O-] ZINC000831060443 587584876 /nfs/dbraw/zinc/58/48/76/587584876.db2.gz VHANKPPZNMDMQL-HTQZYQBOSA-N 0 2 247.316 0.440 20 0 BCADLN COC(=O)[C@@H](C)[N@H+]1CCSC[C@H]1CC(=O)[O-] ZINC000831060443 587584877 /nfs/dbraw/zinc/58/48/77/587584877.db2.gz VHANKPPZNMDMQL-HTQZYQBOSA-N 0 2 247.316 0.440 20 0 BCADLN COC(=O)C[N@H+](C/C=C(/C)C(=O)[O-])C1CC1 ZINC000831175706 587589427 /nfs/dbraw/zinc/58/94/27/587589427.db2.gz QFEINFLHIASZLZ-YVMONPNESA-N 0 2 227.260 0.655 20 0 BCADLN COC(=O)C[N@@H+](C/C=C(/C)C(=O)[O-])C1CC1 ZINC000831175706 587589428 /nfs/dbraw/zinc/58/94/28/587589428.db2.gz QFEINFLHIASZLZ-YVMONPNESA-N 0 2 227.260 0.655 20 0 BCADLN O=C(NCCc1n[nH]c(=S)o1)c1ncc[nH]1 ZINC000832363883 587656322 /nfs/dbraw/zinc/65/63/22/587656322.db2.gz STWRMOOUCYRRJV-UHFFFAOYSA-N 0 2 239.260 0.054 20 0 BCADLN O=C(NCCC1N=NC(=S)O1)c1ncc[nH]1 ZINC000832363883 587656323 /nfs/dbraw/zinc/65/63/23/587656323.db2.gz STWRMOOUCYRRJV-UHFFFAOYSA-N 0 2 239.260 0.054 20 0 BCADLN O=C([O-])N[C@H]1CC[N@H+](Cn2cc[nH]c2=S)C1 ZINC000832392092 587657672 /nfs/dbraw/zinc/65/76/72/587657672.db2.gz LUHITFSRMKSRJA-ZETCQYMHSA-N 0 2 242.304 0.471 20 0 BCADLN O=C([O-])N[C@H]1CC[N@@H+](Cn2cc[nH]c2=S)C1 ZINC000832392092 587657673 /nfs/dbraw/zinc/65/76/73/587657673.db2.gz LUHITFSRMKSRJA-ZETCQYMHSA-N 0 2 242.304 0.471 20 0 BCADLN CONC(=O)CNC(=O)[C@H]1CCCC[C@@H]1C ZINC000832746311 587682604 /nfs/dbraw/zinc/68/26/04/587682604.db2.gz YOOBZYOUMLDOEJ-IUCAKERBSA-N 0 2 228.292 0.607 20 0 BCADLN CONC(=O)CNC(=O)C[C@@H]1CC[C@@H]2C[C@@H]21 ZINC000832748338 587682994 /nfs/dbraw/zinc/68/29/94/587682994.db2.gz DNUGBYZBFJIJSK-VGMNWLOBSA-N 0 2 226.276 0.216 20 0 BCADLN CONC(=O)CNC(=O)CCCC(C)C ZINC000832749150 587683115 /nfs/dbraw/zinc/68/31/15/587683115.db2.gz OICUQMQHHMECGP-UHFFFAOYSA-N 0 2 216.281 0.607 20 0 BCADLN CONC(=O)CNC(=O)c1ccsc1C ZINC000832748570 587683301 /nfs/dbraw/zinc/68/33/01/587683301.db2.gz HGMUVTXCGLFINU-UHFFFAOYSA-N 0 2 228.273 0.464 20 0 BCADLN CONC(=O)CNC(=O)CCCCC(C)C ZINC000832748274 587683339 /nfs/dbraw/zinc/68/33/39/587683339.db2.gz CNHFHEAUNSLOOD-UHFFFAOYSA-N 0 2 230.308 0.997 20 0 BCADLN CONC(=O)CNC(=O)[C@@H]1C[C@H]1c1ccccc1 ZINC000832752901 587683836 /nfs/dbraw/zinc/68/38/36/587683836.db2.gz FBSHMZKPHRAJKS-WDEREUQCSA-N 0 2 248.282 0.584 20 0 BCADLN CCCC(C)(C)CC(=O)NCC(=O)NOC ZINC000832753201 587684262 /nfs/dbraw/zinc/68/42/62/587684262.db2.gz IGKYYKXPWUICNQ-UHFFFAOYSA-N 0 2 230.308 0.997 20 0 BCADLN CONC(=O)CNC(=O)[C@H](C)c1ccccc1 ZINC000832757202 587684868 /nfs/dbraw/zinc/68/48/68/587684868.db2.gz AHNAJRRYAPFTLN-SECBINFHSA-N 0 2 236.271 0.584 20 0 BCADLN CC[C@@H](C)[C@H](C)C(=O)NCC(=O)NOC ZINC000832758309 587684889 /nfs/dbraw/zinc/68/48/89/587684889.db2.gz YKWPOYVBKMLCHI-SFYZADRCSA-N 0 2 216.281 0.462 20 0 BCADLN CONC(=O)CNC(=O)[C@@H]1CCCC1(C)C ZINC000832757865 587684959 /nfs/dbraw/zinc/68/49/59/587684959.db2.gz NUQIGYAQEVQVDG-QMMMGPOBSA-N 0 2 228.292 0.607 20 0 BCADLN CONC(=O)CNC(=O)c1csc(Cl)c1 ZINC000832758334 587685247 /nfs/dbraw/zinc/68/52/47/587685247.db2.gz ZJDGITFBDKIGSI-UHFFFAOYSA-N 0 2 248.691 0.809 20 0 BCADLN CONC(=O)CNC(=O)C1=CCCCCC1 ZINC000832757441 587685381 /nfs/dbraw/zinc/68/53/81/587685381.db2.gz GIMSRAAGFRDQHL-UHFFFAOYSA-N 0 2 226.276 0.671 20 0 BCADLN CONC(=O)CNC(=O)C(C)(C)CCC(C)=O ZINC000832762155 587685763 /nfs/dbraw/zinc/68/57/63/587685763.db2.gz HIPBGNKTDRVBLX-UHFFFAOYSA-N 0 2 244.291 0.176 20 0 BCADLN CONC(=O)CNC(=O)C(C1CC1)C1CC1 ZINC000832762030 587685929 /nfs/dbraw/zinc/68/59/29/587685929.db2.gz CCSQXHGCUSYIKW-UHFFFAOYSA-N 0 2 226.276 0.216 20 0 BCADLN CONC(=O)CNC(=O)C[C@H]1CC[C@@H](C)C1 ZINC000832762369 587686058 /nfs/dbraw/zinc/68/60/58/587686058.db2.gz PRQIIFLARNSQMR-BDAKNGLRSA-N 0 2 228.292 0.607 20 0 BCADLN CCc1ccccc1C(=O)NCC(=O)NOC ZINC000832762621 587686087 /nfs/dbraw/zinc/68/60/87/587686087.db2.gz ZTLOFGYGOZZKLY-UHFFFAOYSA-N 0 2 236.271 0.656 20 0 BCADLN CONC(=O)CNC(=O)/C=C1/CC[C@H](C)C1 ZINC000832762194 587686388 /nfs/dbraw/zinc/68/63/88/587686388.db2.gz JBSHVBBOKRXEJX-HWPCKVLBSA-N 0 2 226.276 0.527 20 0 BCADLN CONC(=O)CNC(=O)CCCn1cccc1 ZINC000832762494 587686574 /nfs/dbraw/zinc/68/65/74/587686574.db2.gz VDQZNBHBGMAEIL-UHFFFAOYSA-N 0 2 239.275 0.062 20 0 BCADLN CONC(=O)CNC(=O)[C@H]1[C@@H]2CCCC[C@@H]21 ZINC000832767072 587686689 /nfs/dbraw/zinc/68/66/89/587686689.db2.gz TYUWPDFUTHCTHU-MBTKJCJQSA-N 0 2 226.276 0.216 20 0 BCADLN CONC(=O)CNC(=O)[C@H](C)c1ccco1 ZINC000832767179 587686775 /nfs/dbraw/zinc/68/67/75/587686775.db2.gz XNWXYXLNOVUNFM-SSDOTTSWSA-N 0 2 226.232 0.177 20 0 BCADLN CONC(=O)CNC(=O)CC[C@H]1CCCCO1 ZINC000832766261 587686844 /nfs/dbraw/zinc/68/68/44/587686844.db2.gz BRXQUYZCBPFAHQ-SECBINFHSA-N 0 2 244.291 0.130 20 0 BCADLN CONC(=O)CNC(=O)c1sccc1OC ZINC000832766403 587686945 /nfs/dbraw/zinc/68/69/45/587686945.db2.gz HTCRGDDUMGDTRQ-UHFFFAOYSA-N 0 2 244.272 0.164 20 0 BCADLN CCS[C@@H](C(=O)NCC(=O)NOC)C(C)C ZINC000832769354 587687418 /nfs/dbraw/zinc/68/74/18/587687418.db2.gz DYCQROYEDSGVKB-SECBINFHSA-N 0 2 248.348 0.558 20 0 BCADLN CONC(=O)CNC(=O)Cc1ccccc1C ZINC000832776538 587688659 /nfs/dbraw/zinc/68/86/59/587688659.db2.gz XLKDFXLBHJRNOB-UHFFFAOYSA-N 0 2 236.271 0.331 20 0 BCADLN Cc1cc(N2CC[C@@](F)(C(=O)[O-])C2)nc[nH+]1 ZINC000832888547 587694682 /nfs/dbraw/zinc/69/46/82/587694682.db2.gz ILONSCWBZYTZIJ-JTQLQIEISA-N 0 2 225.223 0.788 20 0 BCADLN Cn1cncc1C[N@@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000833058648 587698573 /nfs/dbraw/zinc/69/85/73/587698573.db2.gz MLKLHSSLJXKSCD-SNVBAGLBSA-N 0 2 227.239 0.419 20 0 BCADLN Cn1cncc1C[N@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000833058648 587698574 /nfs/dbraw/zinc/69/85/74/587698574.db2.gz MLKLHSSLJXKSCD-SNVBAGLBSA-N 0 2 227.239 0.419 20 0 BCADLN O=C([O-])[C@@]1(F)CC[N@H+](Cc2ccon2)C1 ZINC000833174074 587700607 /nfs/dbraw/zinc/70/06/07/587700607.db2.gz AQVACWVAVQMCPP-SECBINFHSA-N 0 2 214.196 0.673 20 0 BCADLN O=C([O-])[C@@]1(F)CC[N@@H+](Cc2ccon2)C1 ZINC000833174074 587700609 /nfs/dbraw/zinc/70/06/09/587700609.db2.gz AQVACWVAVQMCPP-SECBINFHSA-N 0 2 214.196 0.673 20 0 BCADLN O=C([O-])C[C@@H]1CSCC[N@@H+]1[C@@H]1CCOC1=O ZINC000833222384 587702762 /nfs/dbraw/zinc/70/27/62/587702762.db2.gz NZDNHZAPHHZIED-HTQZYQBOSA-N 0 2 245.300 0.194 20 0 BCADLN O=C([O-])C[C@@H]1CSCC[N@H+]1[C@@H]1CCOC1=O ZINC000833222384 587702764 /nfs/dbraw/zinc/70/27/64/587702764.db2.gz NZDNHZAPHHZIED-HTQZYQBOSA-N 0 2 245.300 0.194 20 0 BCADLN CC1=C(C(=O)[O-])C[C@@H](C[NH+]2CCOCC2)O1 ZINC000833581870 587721610 /nfs/dbraw/zinc/72/16/10/587721610.db2.gz YVYTZDHXMBRIFC-VIFPVBQESA-N 0 2 227.260 0.466 20 0 BCADLN CCCn1c(C)nnc1C[NH2+]C(C)(C)C(=O)[O-] ZINC000833652570 587726837 /nfs/dbraw/zinc/72/68/37/587726837.db2.gz LQGGTACIRSDZQX-UHFFFAOYSA-N 0 2 240.307 0.949 20 0 BCADLN CN(C)C(=O)C[N@H+](C)Cc1ccc(C(=O)[O-])[nH]1 ZINC000833692520 587728210 /nfs/dbraw/zinc/72/82/10/587728210.db2.gz YDYFWPXLSKFGRU-UHFFFAOYSA-N 0 2 239.275 0.233 20 0 BCADLN CN(C)C(=O)C[N@@H+](C)Cc1ccc(C(=O)[O-])[nH]1 ZINC000833692520 587728211 /nfs/dbraw/zinc/72/82/11/587728211.db2.gz YDYFWPXLSKFGRU-UHFFFAOYSA-N 0 2 239.275 0.233 20 0 BCADLN O=C([O-])N1CC[NH+](Cc2cn[nH]c2)CC1 ZINC000834113013 587746635 /nfs/dbraw/zinc/74/66/35/587746635.db2.gz NMZYPJCOYRPNAF-UHFFFAOYSA-N 0 2 210.237 0.205 20 0 BCADLN O=C([O-])NCCCC(=O)OCCn1cc[nH+]c1 ZINC000834232328 587749425 /nfs/dbraw/zinc/74/94/25/587749425.db2.gz RSQHUZAWXVYBDK-UHFFFAOYSA-N 0 2 241.247 0.474 20 0 BCADLN O=C([O-])NCCCCC(=O)NCc1[nH]cc[nH+]1 ZINC000834234014 587749493 /nfs/dbraw/zinc/74/94/93/587749493.db2.gz IANDEZXMAOOKDM-UHFFFAOYSA-N 0 2 240.263 0.464 20 0 BCADLN Cc1cnc(CC(=O)NOCC(C)(C)O)s1 ZINC000834622144 587761608 /nfs/dbraw/zinc/76/16/08/587761608.db2.gz QJPDIZJVMKWNJM-UHFFFAOYSA-N 0 2 244.316 0.813 20 0 BCADLN CSCCONC(=O)Cc1nnc(C)s1 ZINC000834822227 587767749 /nfs/dbraw/zinc/76/77/49/587767749.db2.gz CFSFHJBNENAOHN-UHFFFAOYSA-N 0 2 247.345 0.800 20 0 BCADLN CC(C)[C@@H](CO)ONC(=O)[C@@]1(C)CCOC1 ZINC000836890767 587841645 /nfs/dbraw/zinc/84/16/45/587841645.db2.gz KHSKQDQZEASVFT-KOLCDFICSA-N 0 2 231.292 0.478 20 0 BCADLN C[C@@]1(O)C[C@H](NC(=O)[C@@H](F)C(F)(F)F)C1 ZINC000841454220 587955000 /nfs/dbraw/zinc/95/50/00/587955000.db2.gz WBBSTBFRAFUMTF-XAHCXIQSSA-N 0 2 229.173 0.916 20 0 BCADLN C[C@@]1(O)C[C@H](NC(=O)C(F)C(F)(F)F)C1 ZINC000841454220 587955002 /nfs/dbraw/zinc/95/50/02/587955002.db2.gz WBBSTBFRAFUMTF-XAHCXIQSSA-N 0 2 229.173 0.916 20 0 BCADLN O=C(NCc1n[nH]c(=O)[nH]1)C1(C(F)F)CC1 ZINC000843814524 588142690 /nfs/dbraw/zinc/14/26/90/588142690.db2.gz WZUAVVREHLYZCG-UHFFFAOYSA-N 0 2 232.190 0.172 20 0 BCADLN C[C@]1(C(=O)NOCCO)CCc2ccccc21 ZINC000843857792 588145633 /nfs/dbraw/zinc/14/56/33/588145633.db2.gz BJKZAZNOWQGRNU-ZDUSSCGKSA-N 0 2 235.283 0.931 20 0 BCADLN CCCONC(=O)CNC(=O)c1ccncc1 ZINC000844087694 588165486 /nfs/dbraw/zinc/16/54/86/588165486.db2.gz DKGDYCBKPINAQH-UHFFFAOYSA-N 0 2 237.259 0.269 20 0 BCADLN CCONC(=O)CNC(=O)Nc1cccnc1 ZINC000844508762 588200134 /nfs/dbraw/zinc/20/01/34/588200134.db2.gz JWSIFJQPJJMYFS-UHFFFAOYSA-N 0 2 238.247 0.271 20 0 BCADLN CCONC(=O)CNC(=O)Nc1ccccn1 ZINC000844601797 588207329 /nfs/dbraw/zinc/20/73/29/588207329.db2.gz OVQLJHMZOZZHAL-UHFFFAOYSA-N 0 2 238.247 0.271 20 0 BCADLN O=C(OCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1C1CCC1 ZINC000845221451 588224094 /nfs/dbraw/zinc/22/40/94/588224094.db2.gz WNIVMUMTKPNKJN-JGVFFNPUSA-N 0 2 237.259 0.990 20 0 BCADLN CCONC(=O)CNC(=O)NOC[C@@H](C)CC ZINC000845532868 588232289 /nfs/dbraw/zinc/23/22/89/588232289.db2.gz SPWTUYLLVGWIEC-QMMMGPOBSA-N 0 2 247.295 0.331 20 0 BCADLN CCONC(=O)CNC(=O)N1C[C@@H](C)[C@@H]1C ZINC000845531182 588232424 /nfs/dbraw/zinc/23/24/24/588232424.db2.gz AHKKUPHATPZCBM-SFYZADRCSA-N 0 2 229.280 0.104 20 0 BCADLN CCONC(=O)CNC(=O)NC[C@@H]1C[C@H]1CC ZINC000845531250 588232441 /nfs/dbraw/zinc/23/24/41/588232441.db2.gz WMAFNODPRNHUIZ-BDAKNGLRSA-N 0 2 243.307 0.399 20 0 BCADLN CCONC(=O)CNC(=O)N[C@@H]1CC[C@@H](C)C1 ZINC000845536718 588232538 /nfs/dbraw/zinc/23/25/38/588232538.db2.gz CLRXLSDYKZVCAW-RKDXNWHRSA-N 0 2 243.307 0.542 20 0 BCADLN CCONC(=O)CNC(=O)N[C@H]1CC[C@H](C)C1 ZINC000845536716 588232640 /nfs/dbraw/zinc/23/26/40/588232640.db2.gz CLRXLSDYKZVCAW-IUCAKERBSA-N 0 2 243.307 0.542 20 0 BCADLN CCONC(=O)CNC(=O)N(C)CC(C)(C)C ZINC000845544283 588232935 /nfs/dbraw/zinc/23/29/35/588232935.db2.gz JQEYWKCSMNHTSG-UHFFFAOYSA-N 0 2 245.323 0.742 20 0 BCADLN CCONC(=O)CNC(=O)NC[C@H]1CC1(C)C ZINC000845545337 588233010 /nfs/dbraw/zinc/23/30/10/588233010.db2.gz INYBIZIFHSAFFT-MRVPVSSYSA-N 0 2 243.307 0.399 20 0 BCADLN CCONC(=O)CNC(=O)N(C)C[C@@H](C)CC ZINC000845540939 588233113 /nfs/dbraw/zinc/23/31/13/588233113.db2.gz LNJIASZKMLKWAB-VIFPVBQESA-N 0 2 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ZINC000819526833 586973565 /nfs/dbraw/zinc/97/35/65/586973565.db2.gz GVRWPGNCGXKZQT-UHFFFAOYSA-N 0 2 234.215 0.540 20 0 BCADLN O=C(N[C@@H]1CC[C@H]1O)[C@@H](F)C(F)(F)F ZINC000819685444 586985979 /nfs/dbraw/zinc/98/59/79/586985979.db2.gz SJFXKIRWDCXFDK-UOWFLXDJSA-N 0 2 215.146 0.526 20 0 BCADLN O=C(N[C@@H]1CC[C@H]1O)C(F)C(F)(F)F ZINC000819685444 586985980 /nfs/dbraw/zinc/98/59/80/586985980.db2.gz SJFXKIRWDCXFDK-UOWFLXDJSA-N 0 2 215.146 0.526 20 0 BCADLN O=C(N[C@@H]1CC[C@H]1O)c1c(O)cc(F)cc1F ZINC000819686114 586986255 /nfs/dbraw/zinc/98/62/55/586986255.db2.gz VRIGQWSTUOQQQV-HTQZYQBOSA-N 0 2 243.209 0.924 20 0 BCADLN C[C@@H](NC(=O)c1cccc2[nH+]ccn21)C(=O)[O-] ZINC000820136763 587026180 /nfs/dbraw/zinc/02/61/80/587026180.db2.gz ZWKGATRWKNVHFP-SSDOTTSWSA-N 0 2 233.227 0.537 20 0 BCADLN CC[C@H](C)[C@H]([NH2+]Cc1n[nH]c(=O)[nH]1)C(=O)[O-] ZINC000820465684 587050327 /nfs/dbraw/zinc/05/03/27/587050327.db2.gz PZKYJWRSSOFQSA-FSPLSTOPSA-N 0 2 228.252 0.099 20 0 BCADLN 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CC(C)OC[C@H](C(=O)[O-])[N@H+](C)Cc1ccno1 ZINC000827021839 587367999 /nfs/dbraw/zinc/36/79/99/587367999.db2.gz KNBHEWLWCNNLOV-SNVBAGLBSA-N 0 2 242.275 0.985 20 0 BCADLN CC(C)OC[C@H](C(=O)[O-])[N@@H+](C)Cc1ccno1 ZINC000827021839 587368000 /nfs/dbraw/zinc/36/80/00/587368000.db2.gz KNBHEWLWCNNLOV-SNVBAGLBSA-N 0 2 242.275 0.985 20 0 BCADLN C[C@H](CC(=O)[O-])C(=O)N1CCn2cc[nH+]c2C1 ZINC000827263902 587374647 /nfs/dbraw/zinc/37/46/47/587374647.db2.gz VJSQZWYMUVEOBP-MRVPVSSYSA-N 0 2 237.259 0.336 20 0 BCADLN CCOC(=O)/C=C\C[NH+]1CCN(C(=O)[O-])CC1 ZINC000827298191 587375935 /nfs/dbraw/zinc/37/59/35/587375935.db2.gz MFSKSGCIWQMUGR-ARJAWSKDSA-N 0 2 242.275 0.401 20 0 BCADLN C[C@@H](CC(=O)[O-])C(=O)OCc1c[nH+]cn1C ZINC000827350431 587377946 /nfs/dbraw/zinc/37/79/46/587377946.db2.gz YZHYBBZWGVDLJN-ZETCQYMHSA-N 0 2 226.232 0.574 20 0 BCADLN CC[C@H](C(=O)[O-])[N@@H+]1CC[C@](F)(C(=O)OC)C1 ZINC000828594656 587452069 /nfs/dbraw/zinc/45/20/69/587452069.db2.gz IZRVIMOIMFXYJG-GMSGAONNSA-N 0 2 233.239 0.437 20 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LQKGDVQSIRPZCX-KWQFWETISA-N 0 2 246.282 0.400 20 0 BCADLN CC[C@H](C)NC(=O)C[N@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000828753356 587460094 /nfs/dbraw/zinc/46/00/94/587460094.db2.gz LQKGDVQSIRPZCX-KWQFWETISA-N 0 2 246.282 0.400 20 0 BCADLN CCCNC(=O)Cn1cc(C(=O)[O-])[nH+]c1C ZINC000829513327 587500962 /nfs/dbraw/zinc/50/09/62/587500962.db2.gz JPIBNXIKSDDHEQ-UHFFFAOYSA-N 0 2 225.248 0.416 20 0 BCADLN CC1(C)CN(C(=O)Cc2[nH]cc[nH+]2)CC[NH2+]1 ZINC000829582730 587504622 /nfs/dbraw/zinc/50/46/22/587504622.db2.gz MSAFTSPZLSPEEU-UHFFFAOYSA-N 0 2 222.292 0.163 20 0 BCADLN CCc1c[nH]c(=O)c(C(=O)NOCCOC)c1 ZINC000829682478 587509316 /nfs/dbraw/zinc/50/93/16/587509316.db2.gz FKPGFTWTBVXOAA-UHFFFAOYSA-N 0 2 240.259 0.657 20 0 BCADLN COCCONC(=O)Cc1cc(C2CC2)no1 ZINC000829682748 587509336 /nfs/dbraw/zinc/50/93/36/587509336.db2.gz LUBDQQYDTWCPLT-UHFFFAOYSA-N 0 2 240.259 0.789 20 0 BCADLN CCOC(=O)[C@H](CC)[N@@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000829822378 587520507 /nfs/dbraw/zinc/52/05/07/587520507.db2.gz HLIPGYQOZFTYFD-KWQFWETISA-N 0 2 247.266 0.827 20 0 BCADLN CCOC(=O)[C@H](CC)[N@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000829822378 587520509 /nfs/dbraw/zinc/52/05/09/587520509.db2.gz HLIPGYQOZFTYFD-KWQFWETISA-N 0 2 247.266 0.827 20 0 BCADLN Cc1cnc(C[N@@H+]2CC[C@H](NC(=O)[O-])C2)o1 ZINC000830630055 587561504 /nfs/dbraw/zinc/56/15/04/587561504.db2.gz LCOHZSBEZBOJAC-QMMMGPOBSA-N 0 2 225.248 0.825 20 0 BCADLN Cc1cnc(C[N@H+]2CC[C@H](NC(=O)[O-])C2)o1 ZINC000830630055 587561506 /nfs/dbraw/zinc/56/15/06/587561506.db2.gz LCOHZSBEZBOJAC-QMMMGPOBSA-N 0 2 225.248 0.825 20 0 BCADLN Cc1nc(N2CC[C@H](NC(=O)[O-])C2)cc[nH+]1 ZINC000830819231 587572339 /nfs/dbraw/zinc/57/23/39/587572339.db2.gz YWRAUXGMRCMMPZ-QMMMGPOBSA-N 0 2 222.248 0.631 20 0 BCADLN Cc1noc(C[N@H+]2CC[C@@H](N(C)C(=O)[O-])C2)n1 ZINC000830924521 587577437 /nfs/dbraw/zinc/57/74/37/587577437.db2.gz GFWAVLCTVDOHJD-MRVPVSSYSA-N 0 2 240.263 0.562 20 0 BCADLN Cc1noc(C[N@@H+]2CC[C@@H](N(C)C(=O)[O-])C2)n1 ZINC000830924521 587577439 /nfs/dbraw/zinc/57/74/39/587577439.db2.gz GFWAVLCTVDOHJD-MRVPVSSYSA-N 0 2 240.263 0.562 20 0 BCADLN Cc1nonc1C[N@@H+]1CCC[C@@H]1CNC(=O)[O-] ZINC000830929434 587577946 /nfs/dbraw/zinc/57/79/46/587577946.db2.gz FLMAMXMHRRUNDY-MRVPVSSYSA-N 0 2 240.263 0.610 20 0 BCADLN Cc1nonc1C[N@H+]1CCC[C@@H]1CNC(=O)[O-] ZINC000830929434 587577948 /nfs/dbraw/zinc/57/79/48/587577948.db2.gz FLMAMXMHRRUNDY-MRVPVSSYSA-N 0 2 240.263 0.610 20 0 BCADLN Cc1nonc1C[N@@H+](C)[C@@H]1CCN(C(=O)[O-])C1 ZINC000830931061 587577973 /nfs/dbraw/zinc/57/79/73/587577973.db2.gz ZUUDZRHJPBRMDS-MRVPVSSYSA-N 0 2 240.263 0.562 20 0 BCADLN Cc1nonc1C[N@H+](C)[C@@H]1CCN(C(=O)[O-])C1 ZINC000830931061 587577975 /nfs/dbraw/zinc/57/79/75/587577975.db2.gz ZUUDZRHJPBRMDS-MRVPVSSYSA-N 0 2 240.263 0.562 20 0 BCADLN Cn1ccnc1C[N@@H+]1CCC[C@@H]1CNC(=O)[O-] ZINC000831036677 587583392 /nfs/dbraw/zinc/58/33/92/587583392.db2.gz MTNZZEVMRHPSGL-SECBINFHSA-N 0 2 238.291 0.652 20 0 BCADLN Cn1ccnc1C[N@H+]1CCC[C@@H]1CNC(=O)[O-] ZINC000831036677 587583394 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ZINC000827889688 587408139 /nfs/dbraw/zinc/40/81/39/587408139.db2.gz JGTHOILMLSUHAT-QMMMGPOBSA-N 0 2 224.264 0.594 20 0 BCADLN CN(C(=O)[O-])[C@H]1CC[N@@H+](Cc2ncc[nH]2)C1 ZINC000827889688 587408141 /nfs/dbraw/zinc/40/81/41/587408141.db2.gz JGTHOILMLSUHAT-QMMMGPOBSA-N 0 2 224.264 0.594 20 0 BCADLN CN(C(=O)[O-])[C@H]1CCN(Cc2[nH]cc[nH+]2)C1 ZINC000827889688 587408143 /nfs/dbraw/zinc/40/81/43/587408143.db2.gz JGTHOILMLSUHAT-QMMMGPOBSA-N 0 2 224.264 0.594 20 0 BCADLN CN(C(=O)[O-])[C@@H]1CC[N@H+](Cc2ccon2)C1 ZINC000827889155 587408382 /nfs/dbraw/zinc/40/83/82/587408382.db2.gz DXOQGTMRMYRXDZ-SECBINFHSA-N 0 2 225.248 0.859 20 0 BCADLN CN(C(=O)[O-])[C@@H]1CC[N@@H+](Cc2ccon2)C1 ZINC000827889155 587408384 /nfs/dbraw/zinc/40/83/84/587408384.db2.gz DXOQGTMRMYRXDZ-SECBINFHSA-N 0 2 225.248 0.859 20 0 BCADLN COC(=O)[C@@H](C)[N@@H+]1CC[C@H](N(C)C(=O)[O-])C1 ZINC000828607159 587453364 /nfs/dbraw/zinc/45/33/64/587453364.db2.gz HSABRJOKDVRFLB-SFYZADRCSA-N 0 2 230.264 0.232 20 0 BCADLN COC(=O)[C@@H](C)[N@H+]1CC[C@H](N(C)C(=O)[O-])C1 ZINC000828607159 587453366 /nfs/dbraw/zinc/45/33/66/587453366.db2.gz HSABRJOKDVRFLB-SFYZADRCSA-N 0 2 230.264 0.232 20 0 BCADLN COC(=O)C[N@H+](C)CC[C@@H](NC(=O)[O-])C(C)C ZINC000828684029 587456865 /nfs/dbraw/zinc/45/68/65/587456865.db2.gz QCHKYWMTLBKAAN-SECBINFHSA-N 0 2 246.307 0.774 20 0 BCADLN COC(=O)C[N@@H+](C)CC[C@@H](NC(=O)[O-])C(C)C ZINC000828684029 587456866 /nfs/dbraw/zinc/45/68/66/587456866.db2.gz QCHKYWMTLBKAAN-SECBINFHSA-N 0 2 246.307 0.774 20 0 BCADLN COC(=O)C[N@@H+]1CCC[C@@H](C)[C@H]1CNC(=O)[O-] ZINC000828683404 587456909 /nfs/dbraw/zinc/45/69/09/587456909.db2.gz JGWLJGXISKUODQ-RKDXNWHRSA-N 0 2 244.291 0.528 20 0 BCADLN COC(=O)C[N@H+]1CCC[C@@H](C)[C@H]1CNC(=O)[O-] ZINC000828683404 587456910 /nfs/dbraw/zinc/45/69/10/587456910.db2.gz JGWLJGXISKUODQ-RKDXNWHRSA-N 0 2 244.291 0.528 20 0 BCADLN CC[C@H](NC(=O)CCCn1cc[nH+]c1)C(=O)[O-] ZINC000828926446 587473014 /nfs/dbraw/zinc/47/30/14/587473014.db2.gz UZVRGRMIHCMQIM-VIFPVBQESA-N 0 2 239.275 0.643 20 0 BCADLN CCCNC(=O)[C@H](C)[N@@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000829507646 587500839 /nfs/dbraw/zinc/50/08/39/587500839.db2.gz DJIFVHLKSMSJHV-KWQFWETISA-N 0 2 246.282 0.400 20 0 BCADLN CCCNC(=O)[C@H](C)[N@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000829507646 587500840 /nfs/dbraw/zinc/50/08/40/587500840.db2.gz DJIFVHLKSMSJHV-KWQFWETISA-N 0 2 246.282 0.400 20 0 BCADLN CCCNC(=O)[C@H](C)[N@@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000829507644 587501060 /nfs/dbraw/zinc/50/10/60/587501060.db2.gz DJIFVHLKSMSJHV-GZMMTYOYSA-N 0 2 246.282 0.400 20 0 BCADLN CCCNC(=O)[C@H](C)[N@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000829507644 587501062 /nfs/dbraw/zinc/50/10/62/587501062.db2.gz DJIFVHLKSMSJHV-GZMMTYOYSA-N 0 2 246.282 0.400 20 0 BCADLN COCCONC(=O)[C@]12C[C@H]1COC2(C)C ZINC000829683336 587509348 /nfs/dbraw/zinc/50/93/48/587509348.db2.gz XTBQLFNYTHUBCK-KWQFWETISA-N 0 2 229.276 0.496 20 0 BCADLN CCOC(=O)[C@@H](C)[N@H+](C)C/C=C(/C)C(=O)[O-] ZINC000829822752 587520218 /nfs/dbraw/zinc/52/02/18/587520218.db2.gz MFEWHWXLQYYMDQ-JGAIRUGNSA-N 0 2 229.276 0.901 20 0 BCADLN CCOC(=O)[C@@H](C)[N@@H+](C)C/C=C(/C)C(=O)[O-] ZINC000829822752 587520219 /nfs/dbraw/zinc/52/02/19/587520219.db2.gz MFEWHWXLQYYMDQ-JGAIRUGNSA-N 0 2 229.276 0.901 20 0 BCADLN CCOC(=O)[C@H](C)[N@H+](C)C/C=C(/C)C(=O)[O-] ZINC000829822754 587520229 /nfs/dbraw/zinc/52/02/29/587520229.db2.gz MFEWHWXLQYYMDQ-XZLDQRQTSA-N 0 2 229.276 0.901 20 0 BCADLN CCOC(=O)[C@H](C)[N@@H+](C)C/C=C(/C)C(=O)[O-] ZINC000829822754 587520230 /nfs/dbraw/zinc/52/02/30/587520230.db2.gz MFEWHWXLQYYMDQ-XZLDQRQTSA-N 0 2 229.276 0.901 20 0 BCADLN CCOC(=O)C[N@H+](C)C/C=C(/C)C(=O)[O-] ZINC000829848143 587523401 /nfs/dbraw/zinc/52/34/01/587523401.db2.gz WVYQQJDEXYHKOT-YVMONPNESA-N 0 2 215.249 0.512 20 0 BCADLN CCOC(=O)C[N@@H+](C)C/C=C(/C)C(=O)[O-] ZINC000829848143 587523402 /nfs/dbraw/zinc/52/34/02/587523402.db2.gz WVYQQJDEXYHKOT-YVMONPNESA-N 0 2 215.249 0.512 20 0 BCADLN CCc1noc(C[NH2+][C@](C)(C(=O)[O-])C2CC2)n1 ZINC000830350564 587547286 /nfs/dbraw/zinc/54/72/86/587547286.db2.gz HKHGEELDZDVTEH-NSHDSACASA-N 0 2 239.275 0.975 20 0 BCADLN Cc1cnc(C[N@@H+]2CC[C@@H](NC(=O)[O-])C2)o1 ZINC000830630051 587561396 /nfs/dbraw/zinc/56/13/96/587561396.db2.gz LCOHZSBEZBOJAC-MRVPVSSYSA-N 0 2 225.248 0.825 20 0 BCADLN Cc1cnc(C[N@H+]2CC[C@@H](NC(=O)[O-])C2)o1 ZINC000830630051 587561397 /nfs/dbraw/zinc/56/13/97/587561397.db2.gz LCOHZSBEZBOJAC-MRVPVSSYSA-N 0 2 225.248 0.825 20 0 BCADLN Cc1nc(N2CC[C@H](CNC(=O)[O-])C2)cc[nH+]1 ZINC000830812787 587571535 /nfs/dbraw/zinc/57/15/35/587571535.db2.gz JLUKIHNXVCJYQO-SECBINFHSA-N 0 2 236.275 0.879 20 0 BCADLN Cc1nc(NCCN(C)C(=O)[O-])cc[nH+]1 ZINC000830817626 587572033 /nfs/dbraw/zinc/57/20/33/587572033.db2.gz ABQCSUNVWJXRKC-UHFFFAOYSA-N 0 2 210.237 0.807 20 0 BCADLN COC(=O)C[N@H+](C)C1(C(=O)[O-])CCCC1 ZINC000831163894 587588556 /nfs/dbraw/zinc/58/85/56/587588556.db2.gz FWJITJZSEGQDTJ-UHFFFAOYSA-N 0 2 215.249 0.489 20 0 BCADLN COC(=O)C[N@@H+](C)C1(C(=O)[O-])CCCC1 ZINC000831163894 587588558 /nfs/dbraw/zinc/58/85/58/587588558.db2.gz FWJITJZSEGQDTJ-UHFFFAOYSA-N 0 2 215.249 0.489 20 0 BCADLN CCCC[C@H](C)C(=O)NCC(=O)NOC ZINC000832752649 587680017 /nfs/dbraw/zinc/68/00/17/587680017.db2.gz BBTGGYLTBXPITA-QMMMGPOBSA-N 0 2 216.281 0.607 20 0 BCADLN CONC(=O)CNC(=O)CC(F)(F)C(F)F ZINC000832741690 587681834 /nfs/dbraw/zinc/68/18/34/587681834.db2.gz VGQIYCIASQDKIK-UHFFFAOYSA-N 0 2 246.160 0.071 20 0 BCADLN CONC(=O)CNC(=O)[C@@H]1C[C@H]1CC(C)(C)C ZINC000832745147 587682466 /nfs/dbraw/zinc/68/24/66/587682466.db2.gz MANRKYYOMFRQGG-DTWKUNHWSA-N 0 2 242.319 0.853 20 0 BCADLN CONC(=O)CNC(=O)C(C)(C)C1CC1 ZINC000832749063 587683002 /nfs/dbraw/zinc/68/30/02/587683002.db2.gz MLZDPINMYKIKNE-UHFFFAOYSA-N 0 2 214.265 0.216 20 0 BCADLN CONC(=O)CNC(=O)[C@@H](C)CC(F)(F)F ZINC000832749172 587683057 /nfs/dbraw/zinc/68/30/57/587683057.db2.gz OWCPILWJIQEQLT-YFKPBYRVSA-N 0 2 242.197 0.369 20 0 BCADLN CONC(=O)CNC(=O)[C@]1(C)CC=CCC1 ZINC000832749265 587683359 /nfs/dbraw/zinc/68/33/59/587683359.db2.gz RKNAWLPPWZKUTP-LLVKDONJSA-N 0 2 226.276 0.527 20 0 BCADLN CC[C@H]1CCC[C@H]1C(=O)NCC(=O)NOC ZINC000832749714 587683615 /nfs/dbraw/zinc/68/36/15/587683615.db2.gz XPOYCHOFMJXBAJ-DTWKUNHWSA-N 0 2 228.292 0.607 20 0 BCADLN CCCc1occc1C(=O)NCC(=O)NOC ZINC000832752902 587683679 /nfs/dbraw/zinc/68/36/79/587683679.db2.gz FCEWIDBUNBEYKX-UHFFFAOYSA-N 0 2 240.259 0.640 20 0 BCADLN CC[C@H]1CCC[C@@H]1C(=O)NCC(=O)NOC ZINC000832749716 587683937 /nfs/dbraw/zinc/68/39/37/587683937.db2.gz XPOYCHOFMJXBAJ-IUCAKERBSA-N 0 2 228.292 0.607 20 0 BCADLN CONC(=O)CNC(=O)CC(C)(C)CC(C)=O ZINC000832752643 587683969 /nfs/dbraw/zinc/68/39/69/587683969.db2.gz AYLWCABNESIQAS-UHFFFAOYSA-N 0 2 244.291 0.176 20 0 BCADLN CONC(=O)CNC(=O)c1occ2c1CCC2 ZINC000832753425 587684517 /nfs/dbraw/zinc/68/45/17/587684517.db2.gz NOLBGIYVVYERFN-UHFFFAOYSA-N 0 2 238.243 0.176 20 0 BCADLN CC/C(C)=C(\C)C(=O)NCC(=O)NOC ZINC000832758227 587684856 /nfs/dbraw/zinc/68/48/56/587684856.db2.gz VYCLKZVIGUVOOF-BQYQJAHWSA-N 0 2 214.265 0.527 20 0 BCADLN CONC(=O)CNC(=O)c1ccc(C)cc1O ZINC000832758341 587684899 /nfs/dbraw/zinc/68/48/99/587684899.db2.gz ZYGNPHASVXLIKK-UHFFFAOYSA-N 0 2 238.243 0.108 20 0 BCADLN CONC(=O)CNC(=O)[C@H]1CCCCS1 ZINC000832757234 587684974 /nfs/dbraw/zinc/68/49/74/587684974.db2.gz BHUZNOJVJSKXOZ-SSDOTTSWSA-N 0 2 232.305 0.066 20 0 BCADLN CONC(=O)CNC(=O)[C@H]1C[C@@]1(C)C(C)C ZINC000832757463 587684976 /nfs/dbraw/zinc/68/49/76/587684976.db2.gz GZXMCCDOSANAPX-KCJUWKMLSA-N 0 2 228.292 0.462 20 0 BCADLN CCC(CC)CC(=O)NCC(=O)NOC ZINC000832762040 587685512 /nfs/dbraw/zinc/68/55/12/587685512.db2.gz CHEFEJQXROZYMC-UHFFFAOYSA-N 0 2 216.281 0.607 20 0 BCADLN CONC(=O)CNC(=O)CCc1ccoc1 ZINC000832762100 587685526 /nfs/dbraw/zinc/68/55/26/587685526.db2.gz FDCBAKMEUYWFKH-UHFFFAOYSA-N 0 2 226.232 0.006 20 0 BCADLN CONC(=O)CNC(=O)c1cscc1C ZINC000832762266 587686329 /nfs/dbraw/zinc/68/63/29/587686329.db2.gz MEYJVXQRLYKUJZ-UHFFFAOYSA-N 0 2 228.273 0.464 20 0 BCADLN CCO[C@@H](CC(=O)NCC(=O)NOC)C(C)C ZINC000832762218 587686357 /nfs/dbraw/zinc/68/63/57/587686357.db2.gz KBTZTAXWANZNIL-VIFPVBQESA-N 0 2 246.307 0.231 20 0 BCADLN CONC(=O)CNC(=O)[C@H](C)c1ccsc1 ZINC000832767147 587686704 /nfs/dbraw/zinc/68/67/04/587686704.db2.gz WKYQWIGZECIFHR-SSDOTTSWSA-N 0 2 242.300 0.645 20 0 BCADLN CONC(=O)CNC(=O)C[C@H](C)n1cccc1 ZINC000832766291 587687254 /nfs/dbraw/zinc/68/72/54/587687254.db2.gz CTMVESRANJYNDP-VIFPVBQESA-N 0 2 239.275 0.233 20 0 BCADLN CONC(=O)CNC(=O)C[C@H](C)CC(C)C ZINC000832770421 587687307 /nfs/dbraw/zinc/68/73/07/587687307.db2.gz XIHCDWRTTGHSMP-SECBINFHSA-N 0 2 230.308 0.853 20 0 BCADLN CCC[C@@H](C)CC(=O)NCC(=O)NOC ZINC000832769377 587687311 /nfs/dbraw/zinc/68/73/11/587687311.db2.gz FUAHLWUSTSVPGF-MRVPVSSYSA-N 0 2 216.281 0.607 20 0 BCADLN CONC(=O)CNC(=O)C[C@@H](C)CC(C)C ZINC000832770422 587687615 /nfs/dbraw/zinc/68/76/15/587687615.db2.gz XIHCDWRTTGHSMP-VIFPVBQESA-N 0 2 230.308 0.853 20 0 BCADLN CCCC[C@H](CC)C(=O)NCC(=O)NOC ZINC000832773568 587687701 /nfs/dbraw/zinc/68/77/01/587687701.db2.gz UNQWYMOAMVFONW-VIFPVBQESA-N 0 2 230.308 0.997 20 0 BCADLN CONC(=O)CNC(=O)c1cc(C)n(C)c1C ZINC000832776163 587688308 /nfs/dbraw/zinc/68/83/08/587688308.db2.gz IQTMMMAYRDBYTF-UHFFFAOYSA-N 0 2 239.275 0.049 20 0 BCADLN Cc1[nH+]c[nH]c1CNC(=O)[C@@H](C)CC(=O)[O-] ZINC000832847449 587693757 /nfs/dbraw/zinc/69/37/57/587693757.db2.gz LPSGTYNQZODCGC-LURJTMIESA-N 0 2 225.248 0.445 20 0 BCADLN Cc1noc(Cn2cc(C(=O)[O-])[nH+]c2C)n1 ZINC000833022445 587697633 /nfs/dbraw/zinc/69/76/33/587697633.db2.gz PKWYSEMNVHOGHR-UHFFFAOYSA-N 0 2 222.204 0.629 20 0 BCADLN Cn1cncc1C[N@@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000833058647 587698593 /nfs/dbraw/zinc/69/85/93/587698593.db2.gz MLKLHSSLJXKSCD-JTQLQIEISA-N 0 2 227.239 0.419 20 0 BCADLN Cn1cncc1C[N@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000833058647 587698594 /nfs/dbraw/zinc/69/85/94/587698594.db2.gz MLKLHSSLJXKSCD-JTQLQIEISA-N 0 2 227.239 0.419 20 0 BCADLN O=C([O-])[C@@]1(F)CC[N@H+](Cc2ccno2)C1 ZINC000833174642 587700655 /nfs/dbraw/zinc/70/06/55/587700655.db2.gz 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O=C([O-])[C@H]1C[N@@H+](Cc2ccoc2)CCO1 ZINC000083415256 598124713 /nfs/dbraw/zinc/12/47/13/598124713.db2.gz IYGOJSCJJFXDHN-SECBINFHSA-N 0 2 211.217 0.565 20 0 BCADLN O=C([O-])[C@H]1C[N@H+](Cc2cccc(O)c2)CCO1 ZINC000086805153 598124780 /nfs/dbraw/zinc/12/47/80/598124780.db2.gz HIQITSMTXYQOKC-LLVKDONJSA-N 0 2 237.255 0.678 20 0 BCADLN O=C([O-])[C@H]1C[N@@H+](Cc2cccc(O)c2)CCO1 ZINC000086805153 598124783 /nfs/dbraw/zinc/12/47/83/598124783.db2.gz HIQITSMTXYQOKC-LLVKDONJSA-N 0 2 237.255 0.678 20 0 BCADLN CC[C@@](C)(NC(=O)CCn1cc[nH+]c1)C(=O)[O-] ZINC000094218695 599700618 /nfs/dbraw/zinc/70/06/18/599700618.db2.gz DLTPHHXFSWJEFW-LLVKDONJSA-N 0 2 239.275 0.643 20 0 BCADLN C[C@@H](CN(C)C(=O)CCn1cc[nH+]c1)C(=O)[O-] ZINC000042694981 599739183 /nfs/dbraw/zinc/73/91/83/599739183.db2.gz WBYIMCVSMGBKJU-VIFPVBQESA-N 0 2 239.275 0.452 20 0 BCADLN CCCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000096295191 599776075 /nfs/dbraw/zinc/77/60/75/599776075.db2.gz BRUHBTCDONOARU-VIFPVBQESA-N 0 2 239.275 0.712 20 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C[C@@H](C(=O)[O-])[N@H+](C)CC(=O)c1cccn1C ZINC000817772229 586827271 /nfs/dbraw/zinc/82/72/71/586827271.db2.gz MXBHGDQGLXRVBS-QMMMGPOBSA-N 0 2 224.260 0.613 20 0 BCADLN C[C@@H](C(=O)[O-])[N@@H+](C)CC(=O)c1cccn1C ZINC000817772229 586827272 /nfs/dbraw/zinc/82/72/72/586827272.db2.gz MXBHGDQGLXRVBS-QMMMGPOBSA-N 0 2 224.260 0.613 20 0 BCADLN C[C@@H](C(=O)[O-])[N@H+](C)CN1CCSC1=S ZINC000817779368 586827604 /nfs/dbraw/zinc/82/76/04/586827604.db2.gz LNGKJYYHJAYVRR-LURJTMIESA-N 0 2 234.346 0.683 20 0 BCADLN C[C@@H](C(=O)[O-])[N@@H+](C)CN1CCSC1=S ZINC000817779368 586827607 /nfs/dbraw/zinc/82/76/07/586827607.db2.gz LNGKJYYHJAYVRR-LURJTMIESA-N 0 2 234.346 0.683 20 0 BCADLN C[C@H](C(=O)[O-])[N@@H+]1CCO[C@H](c2cnn(C)c2)C1 ZINC000817791731 586828274 /nfs/dbraw/zinc/82/82/74/586828274.db2.gz QMGMMJUOJZVGGM-SCZZXKLOSA-N 0 2 239.275 0.267 20 0 BCADLN C[C@H](C(=O)[O-])[N@H+]1CCO[C@H](c2cnn(C)c2)C1 ZINC000817791731 586828275 /nfs/dbraw/zinc/82/82/75/586828275.db2.gz QMGMMJUOJZVGGM-SCZZXKLOSA-N 0 2 239.275 0.267 20 0 BCADLN CC(C)[C@H]1CC(=O)N(C[N@H+](C)[C@@H](C)C(=O)[O-])C1 ZINC000817858757 586830761 /nfs/dbraw/zinc/83/07/61/586830761.db2.gz WMMHGTDBQNHONB-UWVGGRQHSA-N 0 2 242.319 0.853 20 0 BCADLN CC(C)[C@H]1CC(=O)N(C[N@@H+](C)[C@@H](C)C(=O)[O-])C1 ZINC000817858757 586830762 /nfs/dbraw/zinc/83/07/62/586830762.db2.gz WMMHGTDBQNHONB-UWVGGRQHSA-N 0 2 242.319 0.853 20 0 BCADLN CC(C)[C@@H]1CC(=O)N(C[N@H+](C)[C@H](C)C(=O)[O-])C1 ZINC000817858756 586830940 /nfs/dbraw/zinc/83/09/40/586830940.db2.gz WMMHGTDBQNHONB-NXEZZACHSA-N 0 2 242.319 0.853 20 0 BCADLN CC(C)[C@@H]1CC(=O)N(C[N@@H+](C)[C@H](C)C(=O)[O-])C1 ZINC000817858756 586830941 /nfs/dbraw/zinc/83/09/41/586830941.db2.gz WMMHGTDBQNHONB-NXEZZACHSA-N 0 2 242.319 0.853 20 0 BCADLN CC[C@@H]1CC(=O)N(C[N@H+](C)[C@@H](C)C(=O)[O-])C1 ZINC000818149218 586877596 /nfs/dbraw/zinc/87/75/96/586877596.db2.gz QWAWLCDHGZZQCU-DTWKUNHWSA-N 0 2 228.292 0.607 20 0 BCADLN CC[C@@H]1CC(=O)N(C[N@@H+](C)[C@@H](C)C(=O)[O-])C1 ZINC000818149218 586877599 /nfs/dbraw/zinc/87/75/99/586877599.db2.gz QWAWLCDHGZZQCU-DTWKUNHWSA-N 0 2 228.292 0.607 20 0 BCADLN O=C(NCc1n[nH]c(=O)[nH]1)C(F)=C1CCC1 ZINC000819350649 586955686 /nfs/dbraw/zinc/95/56/86/586955686.db2.gz RGFZKDBOEGHVNM-UHFFFAOYSA-N 0 2 226.211 0.534 20 0 BCADLN C[C@H]1c2ccccc2C[N@H+]1CC(=O)NCC(=O)[O-] ZINC000820256642 587038870 /nfs/dbraw/zinc/03/88/70/587038870.db2.gz GQTOEWSGAGHOIX-VIFPVBQESA-N 0 2 248.282 0.764 20 0 BCADLN C[C@H]1c2ccccc2C[N@@H+]1CC(=O)NCC(=O)[O-] ZINC000820256642 587038871 /nfs/dbraw/zinc/03/88/71/587038871.db2.gz GQTOEWSGAGHOIX-VIFPVBQESA-N 0 2 248.282 0.764 20 0 BCADLN CCOC(=O)[C@@H](CC(C)C)[N@H+](C)CC(=O)[O-] ZINC000820361086 587044835 /nfs/dbraw/zinc/04/48/35/587044835.db2.gz PNCPDDBFQAPKBC-SECBINFHSA-N 0 2 231.292 0.981 20 0 BCADLN CCOC(=O)[C@@H](CC(C)C)[N@@H+](C)CC(=O)[O-] ZINC000820361086 587044836 /nfs/dbraw/zinc/04/48/36/587044836.db2.gz PNCPDDBFQAPKBC-SECBINFHSA-N 0 2 231.292 0.981 20 0 BCADLN CC[C@H](C)[C@H]([NH2+]Cc1nc(C)no1)C(=O)[O-] ZINC000820465311 587050432 /nfs/dbraw/zinc/05/04/32/587050432.db2.gz ATAMVBSFMDILMO-RCOVLWMOSA-N 0 2 227.264 0.967 20 0 BCADLN Cc1cc(NC(=O)N[C@@H](C)C(=O)[O-])cc[nH+]1 ZINC000821023975 587089645 /nfs/dbraw/zinc/08/96/45/587089645.db2.gz RVEAHLLIPITJPV-ZETCQYMHSA-N 0 2 223.232 0.407 20 0 BCADLN Cc1c[nH+]ccc1NC(=O)N1CC[C@@H](C(=O)[O-])C1 ZINC000821141020 587097917 /nfs/dbraw/zinc/09/79/17/587097917.db2.gz QEHYDERVMBCZAE-SECBINFHSA-N 0 2 249.270 0.750 20 0 BCADLN Cc1cnc(=S)n(C[N@@H+](C)CC(=O)[O-])c1 ZINC000821136412 587098115 /nfs/dbraw/zinc/09/81/15/587098115.db2.gz SPDRYHAGVJKUPK-UHFFFAOYSA-N 0 2 227.289 0.895 20 0 BCADLN Cc1cnc(=S)n(C[N@H+](C)CC(=O)[O-])c1 ZINC000821136412 587098117 /nfs/dbraw/zinc/09/81/17/587098117.db2.gz SPDRYHAGVJKUPK-UHFFFAOYSA-N 0 2 227.289 0.895 20 0 BCADLN O=C([O-])CNC(=O)c1cc(-n2cc[nH+]c2)ccn1 ZINC000821533415 587126631 /nfs/dbraw/zinc/12/66/31/587126631.db2.gz MYBGCXMCMQPHHK-UHFFFAOYSA-N 0 2 246.226 0.082 20 0 BCADLN Cc1[nH]ncc1CN(C)C(=O)c1[nH]c(=O)[nH]c1C ZINC000824056735 587252374 /nfs/dbraw/zinc/25/23/74/587252374.db2.gz KAMULOPZVVULGE-UHFFFAOYSA-N 0 2 249.274 0.727 20 0 BCADLN O=C(OCc1n[nH]c(=O)[nH]1)C12CC(C1)C2 ZINC000860270927 589092486 /nfs/dbraw/zinc/09/24/86/589092486.db2.gz GIGFQVZBTPNQKD-UHFFFAOYSA-N 0 2 209.205 0.354 20 0 BCADLN CC(C)[C@@H](NC(=O)[O-])C(=O)NCc1c[nH+]c[nH]1 ZINC000824135034 587257514 /nfs/dbraw/zinc/25/75/14/587257514.db2.gz CBNWWSAUIJEHKG-MRVPVSSYSA-N 0 2 240.263 0.318 20 0 BCADLN CC(C)[C@@H](NC(=O)[O-])C(=O)NCc1c[nH]c[nH+]1 ZINC000824135034 587257516 /nfs/dbraw/zinc/25/75/16/587257516.db2.gz CBNWWSAUIJEHKG-MRVPVSSYSA-N 0 2 240.263 0.318 20 0 BCADLN C[C@@H](CC(=O)N(C)Cc1[nH]cc[nH+]1)NC(=O)[O-] ZINC000824557112 587276307 /nfs/dbraw/zinc/27/63/07/587276307.db2.gz CJVGANBWBKSBEG-ZETCQYMHSA-N 0 2 240.263 0.414 20 0 BCADLN CON(C)CCCNC(=O)[C@H](F)C(F)(F)F ZINC000824567695 587276979 /nfs/dbraw/zinc/27/69/79/587276979.db2.gz PULQKMCRNQISDR-LURJTMIESA-N 0 2 246.204 0.886 20 0 BCADLN CON(C)CCCNC(=O)C(F)C(F)(F)F ZINC000824567695 587276980 /nfs/dbraw/zinc/27/69/80/587276980.db2.gz PULQKMCRNQISDR-LURJTMIESA-N 0 2 246.204 0.886 20 0 BCADLN CCO[C@@H](C(=O)OCc1n[nH]c(=O)[nH]1)C(C)C ZINC000860368871 589096488 /nfs/dbraw/zinc/09/64/88/589096488.db2.gz LKDAJUKWIAMMFD-MRVPVSSYSA-N 0 2 243.263 0.615 20 0 BCADLN C[C@@H]1[C@H](C)[S@@](=O)CC[N@@H+]1CCNC(=O)[O-] ZINC000825778717 587338141 /nfs/dbraw/zinc/33/81/41/587338141.db2.gz RXLBBLLACWOQAP-KUTMEBCESA-N 0 2 234.321 0.095 20 0 BCADLN C[C@@H]1[C@H](C)[S@@](=O)CC[N@H+]1CCNC(=O)[O-] ZINC000825778717 587338143 /nfs/dbraw/zinc/33/81/43/587338143.db2.gz RXLBBLLACWOQAP-KUTMEBCESA-N 0 2 234.321 0.095 20 0 BCADLN CCn1nc(C)c(C)c(-c2nn[nH]n2)c1=O ZINC000825806832 587339745 /nfs/dbraw/zinc/33/97/45/587339745.db2.gz GXGFENPNYKHTIP-UHFFFAOYSA-N 0 2 220.236 0.060 20 0 BCADLN C[C@@H]1C[NH+]=C(N2CCN(C(=O)[O-])CC2)S1 ZINC000826088100 587350727 /nfs/dbraw/zinc/35/07/27/587350727.db2.gz VJSLHEVRWBQHOZ-SSDOTTSWSA-N 0 2 229.305 0.773 20 0 BCADLN CCC[N@H+](CCNC(=O)[O-])CC(=O)OC ZINC000826912071 587365436 /nfs/dbraw/zinc/36/54/36/587365436.db2.gz ONIXJZNEHPLKDN-UHFFFAOYSA-N 0 2 218.253 0.139 20 0 BCADLN CCC[N@@H+](CCNC(=O)[O-])CC(=O)OC ZINC000826912071 587365437 /nfs/dbraw/zinc/36/54/37/587365437.db2.gz ONIXJZNEHPLKDN-UHFFFAOYSA-N 0 2 218.253 0.139 20 0 BCADLN CC(C)NC(=O)C[N@@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000826972146 587367115 /nfs/dbraw/zinc/36/71/15/587367115.db2.gz YJRJHBWTQRVYEV-SNVBAGLBSA-N 0 2 232.255 0.010 20 0 BCADLN CC(C)NC(=O)C[N@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000826972146 587367116 /nfs/dbraw/zinc/36/71/16/587367116.db2.gz YJRJHBWTQRVYEV-SNVBAGLBSA-N 0 2 232.255 0.010 20 0 BCADLN C[C@@H](CC(=O)[O-])C(=O)NCc1[nH+]ccn1C ZINC000827304042 587376366 /nfs/dbraw/zinc/37/63/66/587376366.db2.gz NZJAQYSLKJQOQL-ZETCQYMHSA-N 0 2 225.248 0.147 20 0 BCADLN CCOC(=O)C[N@@H+]1CCC[C@@H]1CNC(=O)[O-] ZINC000827313814 587376652 /nfs/dbraw/zinc/37/66/52/587376652.db2.gz UEWADVPHXJQWKP-MRVPVSSYSA-N 0 2 230.264 0.282 20 0 BCADLN CCOC(=O)C[N@H+]1CCC[C@@H]1CNC(=O)[O-] ZINC000827313814 587376653 /nfs/dbraw/zinc/37/66/53/587376653.db2.gz UEWADVPHXJQWKP-MRVPVSSYSA-N 0 2 230.264 0.282 20 0 BCADLN CC[C@H](NC(=O)[O-])C(=O)NCc1c[nH+]c[nH]1 ZINC000827525131 587386223 /nfs/dbraw/zinc/38/62/23/587386223.db2.gz XRLUKLAYAGMPAZ-ZETCQYMHSA-N 0 2 226.236 0.072 20 0 BCADLN CC[C@H](NC(=O)[O-])C(=O)NCc1c[nH]c[nH+]1 ZINC000827525131 587386225 /nfs/dbraw/zinc/38/62/25/587386225.db2.gz XRLUKLAYAGMPAZ-ZETCQYMHSA-N 0 2 226.236 0.072 20 0 BCADLN C[C@H](Cn1cc[nH+]c1)NC(=O)[C@@H](C)CC(=O)[O-] ZINC000827597453 587391322 /nfs/dbraw/zinc/39/13/22/587391322.db2.gz SSZORMWMLQTNQO-DTWKUNHWSA-N 0 2 239.275 0.499 20 0 BCADLN C[N@H+](CCNC(=O)[O-])Cc1nccs1 ZINC000828329357 587435600 /nfs/dbraw/zinc/43/56/00/587435600.db2.gz BIRFNELVEHOWRK-UHFFFAOYSA-N 0 2 215.278 0.843 20 0 BCADLN C[N@@H+](CCNC(=O)[O-])Cc1nccs1 ZINC000828329357 587435601 /nfs/dbraw/zinc/43/56/01/587435601.db2.gz BIRFNELVEHOWRK-UHFFFAOYSA-N 0 2 215.278 0.843 20 0 BCADLN CC[C@H](C(=O)OC)[N@@H+]1CCO[C@@H](CC(=O)[O-])C1 ZINC000828603443 587452713 /nfs/dbraw/zinc/45/27/13/587452713.db2.gz IYWHSZIQMWESGG-DTWKUNHWSA-N 0 2 245.275 0.114 20 0 BCADLN CC[C@H](C(=O)OC)[N@H+]1CCO[C@@H](CC(=O)[O-])C1 ZINC000828603443 587452714 /nfs/dbraw/zinc/45/27/14/587452714.db2.gz IYWHSZIQMWESGG-DTWKUNHWSA-N 0 2 245.275 0.114 20 0 BCADLN CC[C@H](C(=O)OC)[N@@H+]1CCO[C@H](CC(=O)[O-])C1 ZINC000828603445 587452987 /nfs/dbraw/zinc/45/29/87/587452987.db2.gz IYWHSZIQMWESGG-RKDXNWHRSA-N 0 2 245.275 0.114 20 0 BCADLN CC[C@H](C(=O)OC)[N@H+]1CCO[C@H](CC(=O)[O-])C1 ZINC000828603445 587452988 /nfs/dbraw/zinc/45/29/88/587452988.db2.gz IYWHSZIQMWESGG-RKDXNWHRSA-N 0 2 245.275 0.114 20 0 BCADLN CC(C)(C)OC(=O)C[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000117503676 589101006 /nfs/dbraw/zinc/10/10/06/589101006.db2.gz YBNLSZYGMLNWCZ-QMMMGPOBSA-N 0 2 229.276 0.877 20 0 BCADLN CC(C)(C)OC(=O)C[N@H+]1CCC[C@H]1C(=O)[O-] ZINC000117503676 589101007 /nfs/dbraw/zinc/10/10/07/589101007.db2.gz YBNLSZYGMLNWCZ-QMMMGPOBSA-N 0 2 229.276 0.877 20 0 BCADLN CC(C)(C)OC(=O)C[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000117503672 589101363 /nfs/dbraw/zinc/10/13/63/589101363.db2.gz YBNLSZYGMLNWCZ-MRVPVSSYSA-N 0 2 229.276 0.877 20 0 BCADLN CC(C)(C)OC(=O)C[N@H+]1CCC[C@@H]1C(=O)[O-] ZINC000117503672 589101364 /nfs/dbraw/zinc/10/13/64/589101364.db2.gz YBNLSZYGMLNWCZ-MRVPVSSYSA-N 0 2 229.276 0.877 20 0 BCADLN CCCCNC(=O)Cn1cc(C(=O)[O-])[nH+]c1C ZINC000829401051 587495969 /nfs/dbraw/zinc/49/59/69/587495969.db2.gz BWKWBPMQGUVJHV-UHFFFAOYSA-N 0 2 239.275 0.806 20 0 BCADLN CCCNC(=O)[C@@H](C)[N@@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000829507645 587500948 /nfs/dbraw/zinc/50/09/48/587500948.db2.gz DJIFVHLKSMSJHV-KCJUWKMLSA-N 0 2 246.282 0.400 20 0 BCADLN CCCNC(=O)[C@@H](C)[N@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000829507645 587500949 /nfs/dbraw/zinc/50/09/49/587500949.db2.gz DJIFVHLKSMSJHV-KCJUWKMLSA-N 0 2 246.282 0.400 20 0 BCADLN CCCNC(=O)C[N@@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000829514149 587501281 /nfs/dbraw/zinc/50/12/81/587501281.db2.gz WPRRFENODGYCRU-JTQLQIEISA-N 0 2 232.255 0.011 20 0 BCADLN CCCNC(=O)C[N@H+]1CC[C@@](F)(C(=O)[O-])C1 ZINC000829514149 587501283 /nfs/dbraw/zinc/50/12/83/587501283.db2.gz WPRRFENODGYCRU-JTQLQIEISA-N 0 2 232.255 0.011 20 0 BCADLN Cc1[nH+]c[nH]c1CNC(=O)CCCNC(=O)[O-] ZINC000829833688 587521376 /nfs/dbraw/zinc/52/13/76/587521376.db2.gz LXBMPOJKFOXVRS-UHFFFAOYSA-N 0 2 240.263 0.382 20 0 BCADLN CCOC(=O)C[N@H+](CC)C/C=C(\C)C(=O)[O-] ZINC000829848175 587523263 /nfs/dbraw/zinc/52/32/63/587523263.db2.gz XXKIAENTGOGMPP-RMKNXTFCSA-N 0 2 229.276 0.902 20 0 BCADLN CCOC(=O)C[N@@H+](CC)C/C=C(\C)C(=O)[O-] ZINC000829848175 587523265 /nfs/dbraw/zinc/52/32/65/587523265.db2.gz XXKIAENTGOGMPP-RMKNXTFCSA-N 0 2 229.276 0.902 20 0 BCADLN Cc1c(C[NH+]2CCN(C(=O)[O-])CC2)cnn1C ZINC000829860379 587525585 /nfs/dbraw/zinc/52/55/85/587525585.db2.gz YHWWULCUWNZSFH-UHFFFAOYSA-N 0 2 238.291 0.524 20 0 BCADLN COCC1(CC(=O)OCc2n[nH]c(=O)[nH]2)CC1 ZINC000829878893 587526743 /nfs/dbraw/zinc/52/67/43/587526743.db2.gz FORDBFLXJBSPPQ-UHFFFAOYSA-N 0 2 241.247 0.370 20 0 BCADLN Cc1nc2[nH]ccc2c(NCCNC(=O)[O-])[nH+]1 ZINC000830775749 587569787 /nfs/dbraw/zinc/56/97/87/587569787.db2.gz SIYNMWPGOLIQTK-UHFFFAOYSA-N 0 2 235.247 0.946 20 0 BCADLN Cc1nc(N(C)[C@@H]2CCN(C(=O)[O-])C2)cc[nH+]1 ZINC000830813031 587571565 /nfs/dbraw/zinc/57/15/65/587571565.db2.gz MGTAKGFVPNZYOI-SECBINFHSA-N 0 2 236.275 0.974 20 0 BCADLN Cc1nc(N2CC[C@H](N(C)C(=O)[O-])C2)cc[nH+]1 ZINC000830819152 587571924 /nfs/dbraw/zinc/57/19/24/587571924.db2.gz XBSISUCWIIKHRY-VIFPVBQESA-N 0 2 236.275 0.974 20 0 BCADLN Cc1nc(N(C)[C@H](C)CNC(=O)[O-])cc[nH+]1 ZINC000830814176 587572265 /nfs/dbraw/zinc/57/22/65/587572265.db2.gz ZIIPXIVGNISADF-SSDOTTSWSA-N 0 2 224.264 0.877 20 0 BCADLN Cc1noc(C[N@@H+](C)[C@@H]2CCN(C(=O)[O-])C2)n1 ZINC000830924511 587577481 /nfs/dbraw/zinc/57/74/81/587577481.db2.gz FVUPZWPAKQIBHO-MRVPVSSYSA-N 0 2 240.263 0.562 20 0 BCADLN Cc1noc(C[N@H+](C)[C@@H]2CCN(C(=O)[O-])C2)n1 ZINC000830924511 587577482 /nfs/dbraw/zinc/57/74/82/587577482.db2.gz FVUPZWPAKQIBHO-MRVPVSSYSA-N 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224.264 0.546 20 0 BCADLN CC(C)(CNC(=O)[O-])NC(=O)Cn1cc[nH+]c1 ZINC000738749644 603093014 /nfs/dbraw/zinc/09/30/14/603093014.db2.gz QCIFZOCNNQZBJM-UHFFFAOYSA-N 0 2 240.263 0.046 20 0 BCADLN O=C([O-])NCC(=O)Nc1ccc2[nH+]ccn2c1 ZINC000738655374 603115053 /nfs/dbraw/zinc/11/50/53/603115053.db2.gz ZSNKJDDZUWUVOU-UHFFFAOYSA-N 0 2 234.215 0.540 20 0 BCADLN Cc1nonc1C[N@@H+](C)CCCNC(=O)[O-] ZINC000740266803 603253189 /nfs/dbraw/zinc/25/31/89/603253189.db2.gz KJDZILMEPIRSHD-UHFFFAOYSA-N 0 2 228.252 0.468 20 0 BCADLN Cc1nonc1C[N@H+](C)CCCNC(=O)[O-] ZINC000740266803 603253188 /nfs/dbraw/zinc/25/31/88/603253188.db2.gz KJDZILMEPIRSHD-UHFFFAOYSA-N 0 2 228.252 0.468 20 0 BCADLN CCOC(=O)C[NH+]1CCC(NC(=O)[O-])CC1 ZINC000739469870 603324390 /nfs/dbraw/zinc/32/43/90/603324390.db2.gz DYCLAKYQKMDDCS-UHFFFAOYSA-N 0 2 230.264 0.282 20 0 BCADLN COCC[N@H+](CC(=O)[O-])Cc1cnn(C)c1C ZINC000093652892 604345825 /nfs/dbraw/zinc/34/58/25/604345825.db2.gz RIGAXQJSWQUZDW-UHFFFAOYSA-N 0 2 241.291 0.262 20 0 BCADLN 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BCADLN Cc1[nH+]c(C(=O)[O-])cn1CC(=O)N(C)C1CC1 ZINC000832995112 587696442 /nfs/dbraw/zinc/69/64/42/587696442.db2.gz RZAVNJKHCUDMHL-UHFFFAOYSA-N 0 2 237.259 0.511 20 0 BCADLN Cc1[nH+]c(C(=O)[O-])cn1CC(=O)NC(C)C ZINC000832994465 587696457 /nfs/dbraw/zinc/69/64/57/587696457.db2.gz LFJMDQFBKRAOBY-UHFFFAOYSA-N 0 2 225.248 0.414 20 0 BCADLN Cc1cnc(C[N@@H+]2CC[C@](F)(C(=O)[O-])C2)cn1 ZINC000832985359 587696507 /nfs/dbraw/zinc/69/65/07/587696507.db2.gz DGRYRYKIMSGWMB-LLVKDONJSA-N 0 2 239.250 0.784 20 0 BCADLN Cc1cnc(C[N@H+]2CC[C@](F)(C(=O)[O-])C2)cn1 ZINC000832985359 587696508 /nfs/dbraw/zinc/69/65/08/587696508.db2.gz DGRYRYKIMSGWMB-LLVKDONJSA-N 0 2 239.250 0.784 20 0 BCADLN Cc1[nH+]c(C(=O)[O-])cn1Cc1ccon1 ZINC000832996597 587696765 /nfs/dbraw/zinc/69/67/65/587696765.db2.gz YQHPMJVFFPYEMT-UHFFFAOYSA-N 0 2 207.189 0.926 20 0 BCADLN Cc1ncc(C[N@@H+]2CC[C@@](F)(C(=O)[O-])C2)cn1 ZINC000833008559 587696836 /nfs/dbraw/zinc/69/68/36/587696836.db2.gz JEIZVERCYWYKJX-NSHDSACASA-N 0 2 239.250 0.784 20 0 BCADLN Cc1ncc(C[N@H+]2CC[C@@](F)(C(=O)[O-])C2)cn1 ZINC000833008559 587696837 /nfs/dbraw/zinc/69/68/37/587696837.db2.gz JEIZVERCYWYKJX-NSHDSACASA-N 0 2 239.250 0.784 20 0 BCADLN Cc1nc(N2CC[C@@](F)(C(=O)[O-])C2)cc[nH+]1 ZINC000833009187 587697116 /nfs/dbraw/zinc/69/71/16/587697116.db2.gz DIILNASLYSOHJG-JTQLQIEISA-N 0 2 225.223 0.788 20 0 BCADLN Cn1cc[nH+]c1CN1CC[C@@](F)(C(=O)[O-])C1 ZINC000833059000 587698633 /nfs/dbraw/zinc/69/86/33/587698633.db2.gz TWHIXSZMPLLKCA-JTQLQIEISA-N 0 2 227.239 0.419 20 0 BCADLN CC(C)(C)[C@@H]([NH2+]Cc1n[nH]c(=O)[nH]1)C(=O)[O-] ZINC000833427722 587714640 /nfs/dbraw/zinc/71/46/40/587714640.db2.gz VMNFDFAGUBMIOM-LURJTMIESA-N 0 2 228.252 0.099 20 0 BCADLN CC(C)N1CC[N@@H+]([C@H](C(=O)[O-])C2CC2)CC1=O ZINC000833499228 587717958 /nfs/dbraw/zinc/71/79/58/587717958.db2.gz MUDUITHNUQRWKT-NSHDSACASA-N 0 2 240.303 0.402 20 0 BCADLN CC(C)N1CC[N@H+]([C@H](C(=O)[O-])C2CC2)CC1=O ZINC000833499228 587717960 /nfs/dbraw/zinc/71/79/60/587717960.db2.gz MUDUITHNUQRWKT-NSHDSACASA-N 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CSCJSJWLTOBKDM-UHFFFAOYSA-N 0 2 238.247 0.401 20 0 BCADLN O=C([O-])N[C@H](C[NH2+]Cc1ccn[nH]1)C1CC1 ZINC000834148687 587747457 /nfs/dbraw/zinc/74/74/57/587747457.db2.gz BDYBHLDERHUOLE-SECBINFHSA-N 0 2 224.264 0.546 20 0 BCADLN O=C([O-])NC[C@@H]1CC[N@H+](Cc2csnn2)C1 ZINC000834226540 587749312 /nfs/dbraw/zinc/74/93/12/587749312.db2.gz ZKZNEBOOUNHOML-ZETCQYMHSA-N 0 2 242.304 0.628 20 0 BCADLN O=C([O-])NC[C@@H]1CC[N@@H+](Cc2csnn2)C1 ZINC000834226540 587749313 /nfs/dbraw/zinc/74/93/13/587749313.db2.gz ZKZNEBOOUNHOML-ZETCQYMHSA-N 0 2 242.304 0.628 20 0 BCADLN O=C(NC[C@H]1C[C@H](O)C1)[C@@H](F)C(F)(F)F ZINC000834754259 587765771 /nfs/dbraw/zinc/76/57/71/587765771.db2.gz VDBSGZJVFKMOQC-HSUXUTPPSA-N 0 2 229.173 0.774 20 0 BCADLN O=C(NC[C@H]1C[C@H](O)C1)C(F)C(F)(F)F ZINC000834754259 587765772 /nfs/dbraw/zinc/76/57/72/587765772.db2.gz VDBSGZJVFKMOQC-HSUXUTPPSA-N 0 2 229.173 0.774 20 0 BCADLN O=C(N[C@@H]1CCC[C@H]1O)[C@@H](F)C(F)(F)F ZINC000837276662 587863383 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0.047 20 0 BCADLN COC(=O)[C@@]1(F)CC[N@H+]([C@H](C)C(=O)[O-])C1 ZINC000308874635 601442384 /nfs/dbraw/zinc/44/23/84/601442384.db2.gz RZMXBAPHYBUSRO-HZGVNTEJSA-N 0 2 219.212 0.047 20 0 BCADLN O=C([O-])C[C@H]1C[N@H+](Cc2cccnc2)CCO1 ZINC000091295985 601459216 /nfs/dbraw/zinc/45/92/16/601459216.db2.gz XCVNWXYNZGOCKY-NSHDSACASA-N 0 2 236.271 0.757 20 0 BCADLN O=C([O-])C[C@H]1C[N@@H+](Cc2cccnc2)CCO1 ZINC000091295985 601459218 /nfs/dbraw/zinc/45/92/18/601459218.db2.gz XCVNWXYNZGOCKY-NSHDSACASA-N 0 2 236.271 0.757 20 0 BCADLN C[C@H]1CN(C(=O)Cn2cc[nH+]c2)C[C@@H]1C(=O)[O-] ZINC000383756105 601759628 /nfs/dbraw/zinc/75/96/28/601759628.db2.gz KPRUNIJJRRWNNF-IUCAKERBSA-N 0 2 237.259 0.062 20 0 BCADLN Cn1c[nH+]cc1Cn1cc(C(=O)[O-])ccc1=O ZINC000091278700 601786045 /nfs/dbraw/zinc/78/60/45/601786045.db2.gz LCNGSSIDGZAVJL-UHFFFAOYSA-N 0 2 233.227 0.328 20 0 BCADLN CCc1nc(C[N@@H+]2CC[C@](C)(C(=O)[O-])C2)no1 ZINC000062935202 601951420 /nfs/dbraw/zinc/95/14/20/601951420.db2.gz BYMLOAIYNIMCMP-NSHDSACASA-N 0 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243.307 0.149 20 0 BCADLN C[C@H](NC(=O)[O-])C(=O)Nc1ccc2[nH+]ccn2c1 ZINC000738993851 603115422 /nfs/dbraw/zinc/11/54/22/603115422.db2.gz GGAGPSNMDCFXTM-ZETCQYMHSA-N 0 2 248.242 0.929 20 0 BCADLN CC(C)[C@H](CNC(=O)[O-])N1CC[NH+](C)CC1 ZINC000736350918 603121040 /nfs/dbraw/zinc/12/10/40/603121040.db2.gz BJZOEEIFOKMVPV-JTQLQIEISA-N 0 2 229.324 0.526 20 0 BCADLN CCCOC(=O)[C@@H](C)[N@@H+](C)[C@H](C)CNC(=O)[O-] ZINC000739366582 603343591 /nfs/dbraw/zinc/34/35/91/603343591.db2.gz PIHGMYQEHLKGQG-RKDXNWHRSA-N 0 2 246.307 0.916 20 0 BCADLN CCCOC(=O)[C@@H](C)[N@H+](C)[C@H](C)CNC(=O)[O-] ZINC000739366582 603343589 /nfs/dbraw/zinc/34/35/89/603343589.db2.gz PIHGMYQEHLKGQG-RKDXNWHRSA-N 0 2 246.307 0.916 20 0 BCADLN COC(=O)C[N@@H+]1CC[C@H](NC(=O)[O-])[C@H](C)C1 ZINC000739759632 603350310 /nfs/dbraw/zinc/35/03/10/603350310.db2.gz BCNKGPBBQIAMQA-SFYZADRCSA-N 0 2 230.264 0.137 20 0 BCADLN COC(=O)C[N@H+]1CC[C@H](NC(=O)[O-])[C@H](C)C1 ZINC000739759632 603350315 /nfs/dbraw/zinc/35/03/15/603350315.db2.gz 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/nfs/dbraw/zinc/16/86/66/386168666.db2.gz KETPOKRANJRPCA-JTQLQIEISA-N 0 2 248.330 0.750 20 0 BCADLN CCN(C(=O)c1n[nH]c(C)c1O)[C@H]1CCOC1 ZINC000643314572 386200825 /nfs/dbraw/zinc/20/08/25/386200825.db2.gz XHNKTKVMKIAOJH-QMMMGPOBSA-N 0 2 239.275 0.675 20 0 BCADLN CC(F)(F)C(=O)NN1CCCNC1=O ZINC000289098709 386259354 /nfs/dbraw/zinc/25/93/54/386259354.db2.gz DFMYJZIKRCZHFT-UHFFFAOYSA-N 0 2 207.180 0.088 20 0 BCADLN Cc1cnc(NCc2n[nH]c(=O)[nH]2)nc1 ZINC000336742639 386201807 /nfs/dbraw/zinc/20/18/07/386201807.db2.gz XGYKBIBHPCEGGT-UHFFFAOYSA-N 0 2 206.209 0.221 20 0 BCADLN CN1CCC[C@H](Nc2cccc(C(=O)[O-])[nH+]2)C1=O ZINC000416416353 386298630 /nfs/dbraw/zinc/29/86/30/386298630.db2.gz VORSRMKRGYWHLR-QMMMGPOBSA-N 0 2 249.270 0.813 20 0 BCADLN O=S(=O)(CCCCF)Nc1nnc[nH]1 ZINC000289861020 386364182 /nfs/dbraw/zinc/36/41/82/386364182.db2.gz VQQPMQINNQXLSR-UHFFFAOYSA-N 0 2 222.245 0.296 20 0 BCADLN O=S(=O)(CCCCF)Nc1nc[nH]n1 ZINC000289861020 386364184 /nfs/dbraw/zinc/36/41/84/386364184.db2.gz VQQPMQINNQXLSR-UHFFFAOYSA-N 0 2 222.245 0.296 20 0 BCADLN C[C@H]1CN(C)CC[N@@H+]1CCN1CCCC1=O ZINC000336700005 386387201 /nfs/dbraw/zinc/38/72/01/386387201.db2.gz KBEHHIRMMAYESW-NSHDSACASA-N 0 2 225.336 0.245 20 0 BCADLN C[C@H](NC(=O)[C@H](F)C(F)(F)F)C(=O)N(C)C ZINC000289941114 386374862 /nfs/dbraw/zinc/37/48/62/386374862.db2.gz PQDHDDCVPOBGTL-WHFBIAKZSA-N 0 2 244.188 0.480 20 0 BCADLN C[C@H](NC(=O)C(F)C(F)(F)F)C(=O)N(C)C ZINC000289941114 386374866 /nfs/dbraw/zinc/37/48/66/386374866.db2.gz PQDHDDCVPOBGTL-WHFBIAKZSA-N 0 2 244.188 0.480 20 0 BCADLN COCC1(NC(=O)c2cccc3[nH]nnc32)CC1 ZINC000527366045 386442957 /nfs/dbraw/zinc/44/29/57/386442957.db2.gz SGMVHXQRPYPXFE-UHFFFAOYSA-N 0 2 246.270 0.867 20 0 BCADLN CC[N@H+](CCn1cc[nH+]c1)[C@H]1CCOC1 ZINC000336704878 386395630 /nfs/dbraw/zinc/39/56/30/386395630.db2.gz QUSCVGBRRBPUGO-NSHDSACASA-N 0 2 209.293 0.994 20 0 BCADLN COC(=O)CCCONC(=O)CSC ZINC000290775303 386472691 /nfs/dbraw/zinc/47/26/91/386472691.db2.gz WGIJHMUKNMATTD-UHFFFAOYSA-N 0 2 221.278 0.350 20 0 BCADLN CCC[C@H](NC(=O)[C@@H](F)C(F)(F)F)C(N)=O ZINC000290894234 386487553 /nfs/dbraw/zinc/48/75/53/386487553.db2.gz LONCZSPKMZKEQQ-CRCLSJGQSA-N 0 2 244.188 0.657 20 0 BCADLN CCC[C@H](NC(=O)C(F)C(F)(F)F)C(N)=O ZINC000290894234 386487555 /nfs/dbraw/zinc/48/75/55/386487555.db2.gz LONCZSPKMZKEQQ-CRCLSJGQSA-N 0 2 244.188 0.657 20 0 BCADLN COC(=O)[C@@H](C)NC(=O)[C@@H](F)C(F)(F)F ZINC000278450726 386529248 /nfs/dbraw/zinc/52/92/48/386529248.db2.gz UMGRMSUBCNMFLI-QWWZWVQMSA-N 0 2 231.145 0.565 20 0 BCADLN COC(=O)[C@@H](C)NC(=O)C(F)C(F)(F)F ZINC000278450726 386529256 /nfs/dbraw/zinc/52/92/56/386529256.db2.gz UMGRMSUBCNMFLI-QWWZWVQMSA-N 0 2 231.145 0.565 20 0 BCADLN CC(C)(CC(N)=O)NC(=O)[C@H](F)C(F)(F)F ZINC000278451719 386529556 /nfs/dbraw/zinc/52/95/56/386529556.db2.gz UOYMHCGPNFZBAT-YFKPBYRVSA-N 0 2 244.188 0.657 20 0 BCADLN CC(C)(CC(N)=O)NC(=O)C(F)C(F)(F)F ZINC000278451719 386529563 /nfs/dbraw/zinc/52/95/63/386529563.db2.gz UOYMHCGPNFZBAT-YFKPBYRVSA-N 0 2 244.188 0.657 20 0 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CC[C@H]1CN(Cc2n[nH]c(=O)[nH]2)C[C@@H](C)O1 ZINC000340931107 386802824 /nfs/dbraw/zinc/80/28/24/386802824.db2.gz WFERPNJUWKOMGL-SFYZADRCSA-N 0 2 226.280 0.510 20 0 BCADLN CN(Cc1cscn1)Cc1n[nH]c(=O)[nH]1 ZINC000340952380 386804944 /nfs/dbraw/zinc/80/49/44/386804944.db2.gz PNRSSUBDXMLHGT-UHFFFAOYSA-N 0 2 225.277 0.599 20 0 BCADLN O=c1[nH]nc(CN2CCC[C@H]2c2ncccn2)[nH]1 ZINC000639847016 386833659 /nfs/dbraw/zinc/83/36/59/386833659.db2.gz WVOFGXUWMXYYFO-QMMMGPOBSA-N 0 2 246.274 0.637 20 0 BCADLN O=c1[nH]nc(CNc2cccc(F)n2)[nH]1 ZINC000301780447 386878162 /nfs/dbraw/zinc/87/81/62/386878162.db2.gz NFIXAQMOAWZGCH-UHFFFAOYSA-N 0 2 209.184 0.244 20 0 BCADLN CSCCCC(=O)NCc1n[nH]c(=O)[nH]1 ZINC000331110954 386966529 /nfs/dbraw/zinc/96/65/29/386966529.db2.gz SSFGGDQBTPAHPB-UHFFFAOYSA-N 0 2 230.293 0.270 20 0 BCADLN CO[C@@H](C)[C@@H](C)NS(=O)(=O)CC(F)(F)F ZINC000332513869 386988667 /nfs/dbraw/zinc/98/86/67/386988667.db2.gz NRLYMXDWMCSTRX-RITPCOANSA-N 0 2 249.254 0.892 20 0 BCADLN 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0.077 20 0 BCADLN CCc1ncc(NC(=O)C(N)C(F)(F)F)cn1 ZINC000423740108 387404470 /nfs/dbraw/zinc/40/44/70/387404470.db2.gz IKMYGLUQPIOHDW-SSDOTTSWSA-N 0 2 248.208 0.867 20 0 BCADLN CC1(C(=O)CSc2n[nH]c(=O)[nH]2)CC1 ZINC000355945572 387597545 /nfs/dbraw/zinc/59/75/45/387597545.db2.gz HIUGRFGXPKBBKF-UHFFFAOYSA-N 0 2 213.262 0.972 20 0 BCADLN COCc1nocc1C(=O)Nc1nc(C)n[nH]1 ZINC000362745077 387656673 /nfs/dbraw/zinc/65/66/73/387656673.db2.gz AMHDBXHSXIESKY-UHFFFAOYSA-N 0 2 237.219 0.500 20 0 BCADLN Cc1nsc(NCc2ccc(C(N)=O)nc2)n1 ZINC000441818235 387778539 /nfs/dbraw/zinc/77/85/39/387778539.db2.gz WAIDTVVBZCMLEE-UHFFFAOYSA-N 0 2 249.299 0.374 20 0 BCADLN Cc1nc(=NCc2ccc(C(N)=O)nc2)s[nH]1 ZINC000441818235 387778542 /nfs/dbraw/zinc/77/85/42/387778542.db2.gz WAIDTVVBZCMLEE-UHFFFAOYSA-N 0 2 249.299 0.374 20 0 BCADLN CC(C)CC1(C(=O)NCc2n[nH]c(=O)[nH]2)CC1 ZINC000442688851 387822498 /nfs/dbraw/zinc/82/24/98/387822498.db2.gz QBKWQBANDHCFHX-UHFFFAOYSA-N 0 2 238.291 0.953 20 0 BCADLN 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Nc1[nH+]cnc(N2CCC[C@H]2C(=O)[O-])c1Cl ZINC000261582363 135223267 /nfs/dbraw/zinc/22/32/67/135223267.db2.gz OGHJQDOOXGUTMO-YFKPBYRVSA-N 0 2 242.666 0.766 20 0 BCADLN Nc1nc[nH+]c(N2CCC[C@H]2C(=O)[O-])c1Cl ZINC000261582363 135223268 /nfs/dbraw/zinc/22/32/68/135223268.db2.gz OGHJQDOOXGUTMO-YFKPBYRVSA-N 0 2 242.666 0.766 20 0 BCADLN CC(C)CN1CC[N@H+](CCC(=O)[O-])CC1=O ZINC000261587988 135229057 /nfs/dbraw/zinc/22/90/57/135229057.db2.gz SCFGZMLEHSTCNC-UHFFFAOYSA-N 0 2 228.292 0.261 20 0 BCADLN CC(C)CN1CC[N@@H+](CCC(=O)[O-])CC1=O ZINC000261587988 135229058 /nfs/dbraw/zinc/22/90/58/135229058.db2.gz SCFGZMLEHSTCNC-UHFFFAOYSA-N 0 2 228.292 0.261 20 0 BCADLN C[C@@H]1C[C@@H](C)N1C(=O)CSc1n[nH]c(=O)[nH]1 ZINC000334167027 135323771 /nfs/dbraw/zinc/32/37/71/135323771.db2.gz ARVFCXUACGILKN-PHDIDXHHSA-N 0 2 242.304 0.612 20 0 BCADLN C[C@@H]1C[C@@H](O)CN1c1cccc(C(=O)[O-])[nH+]1 ZINC000263370079 135349835 /nfs/dbraw/zinc/34/98/35/135349835.db2.gz XSNGHMPARZDSQH-HTQZYQBOSA-N 0 2 222.244 0.739 20 0 BCADLN 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CCCC(C)(C)C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000651431570 411021726 /nfs/dbraw/zinc/02/17/26/411021726.db2.gz KXZDSNNKQVZDJS-UHFFFAOYSA-N 0 2 226.280 0.953 20 0 BCADLN CC[C@H]1CN(c2cc[nH+]c(C(=O)[O-])c2)C[C@H]1O ZINC000400436939 411151338 /nfs/dbraw/zinc/15/13/38/411151338.db2.gz HAKAIAWYMIRSPN-GZMMTYOYSA-N 0 2 236.271 0.987 20 0 BCADLN CC[C@H]1CN(c2cc[nH+]c(C(=O)[O-])c2)C[C@@H]1O ZINC000400437195 411152183 /nfs/dbraw/zinc/15/21/83/411152183.db2.gz HAKAIAWYMIRSPN-KWQFWETISA-N 0 2 236.271 0.987 20 0 BCADLN CC[C@@H]1CN(c2ccc(C(=O)[O-])c[nH+]2)C[C@H]1O ZINC000400464167 411154879 /nfs/dbraw/zinc/15/48/79/411154879.db2.gz UIWUNQZCGCEYLS-PSASIEDQSA-N 0 2 236.271 0.987 20 0 BCADLN C=CCOCCNc1ccc(C(=O)[O-])c[nH+]1 ZINC000393648528 411234255 /nfs/dbraw/zinc/23/42/55/411234255.db2.gz FGOMYUJIPPFDSX-UHFFFAOYSA-N 0 2 222.244 0.816 20 0 BCADLN Cc1n[nH]c(C(=O)NC(C)(C)c2[nH]cc[nH+]2)c1[O-] ZINC000652412002 411234426 /nfs/dbraw/zinc/23/44/26/411234426.db2.gz HACBUDFTWOCGGV-UHFFFAOYSA-N 0 2 249.274 0.812 20 0 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CCC1CN(C(=O)c2n[nH]c(C)c2O)C1 ZINC000654698003 411432415 /nfs/dbraw/zinc/43/24/15/411432415.db2.gz FCBGPCGDNFZZEA-UHFFFAOYSA-N 0 2 209.249 0.906 20 0 BCADLN CC(=O)NCCCNC(=O)[C@@H](F)C(F)(F)F ZINC000277271232 411443982 /nfs/dbraw/zinc/44/39/82/411443982.db2.gz BMLGEQZGTUWMMP-ZCFIWIBFSA-N 0 2 244.188 0.529 20 0 BCADLN CC(=O)NCCCNC(=O)C(F)C(F)(F)F ZINC000277271232 411443990 /nfs/dbraw/zinc/44/39/90/411443990.db2.gz BMLGEQZGTUWMMP-ZCFIWIBFSA-N 0 2 244.188 0.529 20 0 BCADLN C[C@H](CCO)Nc1[nH+]cccc1C(=O)[O-] ZINC000133308425 411706387 /nfs/dbraw/zinc/70/63/87/411706387.db2.gz YZFVNCWWGBKOEG-SSDOTTSWSA-N 0 2 210.233 0.963 20 0 BCADLN Cc1n[nH]c(NC(=O)c2nocc2C)n1 ZINC000630924432 411773135 /nfs/dbraw/zinc/77/31/35/411773135.db2.gz RIBFHQIHHHJKMY-UHFFFAOYSA-N 0 2 207.193 0.662 20 0 BCADLN C[C@@H]1CN(Cc2n[nH]c(=O)[nH]2)C[C@@H](C)C1=O ZINC000661545181 411799133 /nfs/dbraw/zinc/79/91/33/411799133.db2.gz RGIWWHICVNRNFI-RNFRBKRXSA-N 0 2 224.264 0.167 20 0 BCADLN 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BHHWWPWWFVQLML-UHFFFAOYSA-N 0 2 248.691 0.809 20 0 BCADLN CONC(=O)CNC(=O)c1[nH]ccc1C1CC1 ZINC000832749827 587683887 /nfs/dbraw/zinc/68/38/87/587683887.db2.gz YWSCIMXKNPVWGL-UHFFFAOYSA-N 0 2 237.259 0.300 20 0 BCADLN CC[C@H](CC(C)C)C(=O)NCC(=O)NOC ZINC000832749852 587684008 /nfs/dbraw/zinc/68/40/08/587684008.db2.gz ZOFDNIZGLATNNJ-SECBINFHSA-N 0 2 230.308 0.853 20 0 BCADLN CONC(=O)CNC(=O)c1ccoc1C1CC1 ZINC000832753467 587684417 /nfs/dbraw/zinc/68/44/17/587684417.db2.gz PFFLGYMENOMMDQ-UHFFFAOYSA-N 0 2 238.243 0.564 20 0 BCADLN CONC(=O)CNC(=O)[C@@H]1CCCCS1 ZINC000832757235 587684809 /nfs/dbraw/zinc/68/48/09/587684809.db2.gz BHUZNOJVJSKXOZ-ZETCQYMHSA-N 0 2 232.305 0.066 20 0 BCADLN CONC(=O)CNC(=O)[C@H]1CCCC1(C)C ZINC000832757864 587684903 /nfs/dbraw/zinc/68/49/03/587684903.db2.gz NUQIGYAQEVQVDG-MRVPVSSYSA-N 0 2 228.292 0.607 20 0 BCADLN CONC(=O)CNC(=O)/C=C\c1cnccc1C ZINC000832758319 587685180 /nfs/dbraw/zinc/68/51/80/587685180.db2.gz YWLSWRVMMVYGCV-ARJAWSKDSA-N 0 2 249.270 0.197 20 0 BCADLN CONC(=O)CNC(=O)[C@@H]1C[C@]1(C)C(C)C ZINC000832757462 587685318 /nfs/dbraw/zinc/68/53/18/587685318.db2.gz GZXMCCDOSANAPX-GZMMTYOYSA-N 0 2 228.292 0.462 20 0 BCADLN C/C=C(/C=C\C(=O)NCC(=O)NOC)CC ZINC000832762176 587686139 /nfs/dbraw/zinc/68/61/39/587686139.db2.gz IIOBOQSFEICIPC-WSISTYIOSA-N 0 2 226.276 0.693 20 0 BCADLN CCC(=CC(=O)NCC(=O)NOC)CC ZINC000832762501 587686457 /nfs/dbraw/zinc/68/64/57/587686457.db2.gz VKCBBDUHZRKNJI-UHFFFAOYSA-N 0 2 214.265 0.527 20 0 BCADLN CONC(=O)CNC(=O)CC1CCSCC1 ZINC000832762265 587686478 /nfs/dbraw/zinc/68/64/78/587686478.db2.gz MDYMPYMNXFNXOE-UHFFFAOYSA-N 0 2 246.332 0.314 20 0 BCADLN CONC(=O)CNC(=O)/C=C\C1CCCCC1 ZINC000832767150 587687093 /nfs/dbraw/zinc/68/70/93/587687093.db2.gz WMCWFNXIIBSPPF-FPLPWBNLSA-N 0 2 240.303 0.917 20 0 BCADLN CONC(=O)CNC(=O)c1cccc2c1CCC2 ZINC000832769405 587687359 /nfs/dbraw/zinc/68/73/59/587687359.db2.gz GOZWRASSYVODAW-UHFFFAOYSA-N 0 2 248.282 0.583 20 0 BCADLN CCc1ncc(C(=O)NCC(=O)NOC)s1 ZINC000832769723 587687544 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/nfs/dbraw/zinc/69/66/40/587696640.db2.gz KLJWXUPXKMJQTH-UHFFFAOYSA-N 0 2 207.189 0.926 20 0 BCADLN O=C([O-])[C@]1(F)CC[N@H+](Cc2ccno2)C1 ZINC000833174644 587700751 /nfs/dbraw/zinc/70/07/51/587700751.db2.gz IDZGAKJNNKIDAQ-VIFPVBQESA-N 0 2 214.196 0.673 20 0 BCADLN O=C([O-])[C@]1(F)CC[N@@H+](Cc2ccno2)C1 ZINC000833174644 587700752 /nfs/dbraw/zinc/70/07/52/587700752.db2.gz IDZGAKJNNKIDAQ-VIFPVBQESA-N 0 2 214.196 0.673 20 0 BCADLN O=C([O-])[C@@]1(F)CC[N@H+](Cn2cc[nH]c2=S)C1 ZINC000833176614 587701490 /nfs/dbraw/zinc/70/14/90/587701490.db2.gz UUGQQFYJLXXKIK-SECBINFHSA-N 0 2 245.279 0.628 20 0 BCADLN O=C([O-])[C@@]1(F)CC[N@@H+](Cn2cc[nH]c2=S)C1 ZINC000833176614 587701491 /nfs/dbraw/zinc/70/14/91/587701491.db2.gz UUGQQFYJLXXKIK-SECBINFHSA-N 0 2 245.279 0.628 20 0 BCADLN O=C([O-])[C@]1(F)CC[N@H+](CN2CCCC2=O)C1 ZINC000833357255 587707740 /nfs/dbraw/zinc/70/77/40/587707740.db2.gz UXIPUJCNRCRSGG-JTQLQIEISA-N 0 2 230.239 0.065 20 0 BCADLN O=C([O-])[C@]1(F)CC[N@@H+](CN2CCCC2=O)C1 ZINC000833357255 587707742 /nfs/dbraw/zinc/70/77/42/587707742.db2.gz UXIPUJCNRCRSGG-JTQLQIEISA-N 0 2 230.239 0.065 20 0 BCADLN C[N@H+](CCO)[C@@H](C(=O)[O-])c1cccnc1 ZINC000833693746 587728642 /nfs/dbraw/zinc/72/86/42/587728642.db2.gz PKAKUIRHIVRHTH-SECBINFHSA-N 0 2 210.233 0.131 20 0 BCADLN C[N@@H+](CCO)[C@@H](C(=O)[O-])c1cccnc1 ZINC000833693746 587728643 /nfs/dbraw/zinc/72/86/43/587728643.db2.gz PKAKUIRHIVRHTH-SECBINFHSA-N 0 2 210.233 0.131 20 0 BCADLN C[C@H]1[C@H](C)[N@H+](Cc2cc[nH]n2)CCN1C(=O)[O-] ZINC000833826311 587734195 /nfs/dbraw/zinc/73/41/95/587734195.db2.gz GIADPJRBIIAPPX-IUCAKERBSA-N 0 2 238.291 0.982 20 0 BCADLN C[C@H]1[C@H](C)[N@@H+](Cc2cc[nH]n2)CCN1C(=O)[O-] ZINC000833826311 587734196 /nfs/dbraw/zinc/73/41/96/587734196.db2.gz GIADPJRBIIAPPX-IUCAKERBSA-N 0 2 238.291 0.982 20 0 BCADLN CN(CCNC(=O)[O-])Cc1[nH+]ccn1C ZINC000833872542 587737312 /nfs/dbraw/zinc/73/73/12/587737312.db2.gz LSNVEMPRTXOYCQ-UHFFFAOYSA-N 0 2 212.253 0.120 20 0 BCADLN Cn1ccnc1C[N@H+](C)CCNC(=O)[O-] ZINC000833872542 587737314 /nfs/dbraw/zinc/73/73/14/587737314.db2.gz LSNVEMPRTXOYCQ-UHFFFAOYSA-N 0 2 212.253 0.120 20 0 BCADLN Cn1ccnc1C[N@@H+](C)CCNC(=O)[O-] ZINC000833872542 587737316 /nfs/dbraw/zinc/73/73/16/587737316.db2.gz LSNVEMPRTXOYCQ-UHFFFAOYSA-N 0 2 212.253 0.120 20 0 BCADLN Cn1cnnc1[C@H]1CCC[N@@H+]1CCNC(=O)[O-] ZINC000833956026 587740124 /nfs/dbraw/zinc/74/01/24/587740124.db2.gz HIHPLXHXIYVBJH-MRVPVSSYSA-N 0 2 239.279 0.220 20 0 BCADLN Cn1cnnc1[C@H]1CCC[N@H+]1CCNC(=O)[O-] ZINC000833956026 587740126 /nfs/dbraw/zinc/74/01/26/587740126.db2.gz HIHPLXHXIYVBJH-MRVPVSSYSA-N 0 2 239.279 0.220 20 0 BCADLN O=C(CN(C(=O)[O-])C1CC1)NCc1c[nH+]c[nH]1 ZINC000833999082 587741435 /nfs/dbraw/zinc/74/14/35/587741435.db2.gz XIKVCBGRRCASGK-UHFFFAOYSA-N 0 2 238.247 0.168 20 0 BCADLN O=C(CN(C(=O)[O-])C1CC1)NCc1c[nH]c[nH+]1 ZINC000833999082 587741436 /nfs/dbraw/zinc/74/14/36/587741436.db2.gz XIKVCBGRRCASGK-UHFFFAOYSA-N 0 2 238.247 0.168 20 0 BCADLN O=C([O-])N1CC[C@@H](C[NH2+]Cc2ccn[nH]2)C1 ZINC000834078797 587744487 /nfs/dbraw/zinc/74/44/87/587744487.db2.gz VIPQFQTXCGZCAJ-QMMMGPOBSA-N 0 2 224.264 0.499 20 0 BCADLN O=C([O-])N[C@@H]1CCC[N@H+](Cc2cc[nH]n2)C1 ZINC000834183026 587748175 /nfs/dbraw/zinc/74/81/75/587748175.db2.gz PDVGJKGJNHQELO-MRVPVSSYSA-N 0 2 224.264 0.642 20 0 BCADLN O=C([O-])N[C@@H]1CCC[N@@H+](Cc2cc[nH]n2)C1 ZINC000834183026 587748176 /nfs/dbraw/zinc/74/81/76/587748176.db2.gz PDVGJKGJNHQELO-MRVPVSSYSA-N 0 2 224.264 0.642 20 0 BCADLN CC(C)SCC(=O)NOC(C)(C)CO ZINC000836801539 587837567 /nfs/dbraw/zinc/83/75/67/587837567.db2.gz JUJNQRVIBPKKMJ-UHFFFAOYSA-N 0 2 221.322 0.947 20 0 BCADLN COCC(COC)NC(=O)[C@H](F)C(F)(F)F ZINC000836864492 587840344 /nfs/dbraw/zinc/84/03/44/587840344.db2.gz FYKSHRGIQZVZAO-LURJTMIESA-N 0 2 247.188 0.664 20 0 BCADLN COCC(COC)NC(=O)C(F)C(F)(F)F ZINC000836864492 587840345 /nfs/dbraw/zinc/84/03/45/587840345.db2.gz FYKSHRGIQZVZAO-LURJTMIESA-N 0 2 247.188 0.664 20 0 BCADLN CCOCC1(C(=O)NO[C@@H](CO)C(C)C)CC1 ZINC000836894274 587841821 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/nfs/dbraw/zinc/20/55/56/588205556.db2.gz DOOURIOWZMQNJM-UHFFFAOYSA-N 0 2 233.337 0.317 20 0 BCADLN CCCCNC(=S)NCC(=O)NOCC ZINC000844592423 588206323 /nfs/dbraw/zinc/20/63/23/588206323.db2.gz DQEVEVPZGUETSL-UHFFFAOYSA-N 0 2 233.337 0.318 20 0 BCADLN CCONC(=O)CNC(=O)NC[C@H](C)SC ZINC000845540245 588232807 /nfs/dbraw/zinc/23/28/07/588232807.db2.gz GHFFGRVUJAQFSJ-ZETCQYMHSA-N 0 2 249.336 0.105 20 0 BCADLN CCONC(=O)CNC(=O)N1C[C@H](C)[C@@H](C)C1 ZINC000845545605 588232816 /nfs/dbraw/zinc/23/28/16/588232816.db2.gz XYIXWVXZZPHXHH-IUCAKERBSA-N 0 2 243.307 0.352 20 0 BCADLN CCONC(=O)CNC(=O)N(C)C[C@H](C)CC ZINC000845540938 588232831 /nfs/dbraw/zinc/23/28/31/588232831.db2.gz LNJIASZKMLKWAB-SECBINFHSA-N 0 2 245.323 0.742 20 0 BCADLN CCONC(=O)CNC(=O)N1CC[C@H](C)[C@@H]1C ZINC000845544598 588232857 /nfs/dbraw/zinc/23/28/57/588232857.db2.gz RQCIXXBFMRXPKX-IUCAKERBSA-N 0 2 243.307 0.494 20 0 BCADLN CCONC(=O)CNC(=O)N1CCC[C@H]1C ZINC000845543565 588233004 /nfs/dbraw/zinc/23/30/04/588233004.db2.gz JUOGWLOAXRKTBG-MRVPVSSYSA-N 0 2 229.280 0.248 20 0 BCADLN CCONC(=O)CNC(=O)N(C)CC(C)C ZINC000845548453 588233284 /nfs/dbraw/zinc/23/32/84/588233284.db2.gz IMMFZJPBAUAASJ-UHFFFAOYSA-N 0 2 231.296 0.352 20 0 BCADLN CCC[C@@H](C)NC(=O)NCC(=O)NOCC ZINC000845553239 588233389 /nfs/dbraw/zinc/23/33/89/588233389.db2.gz PXOHDHMMTJJUQN-MRVPVSSYSA-N 0 2 231.296 0.542 20 0 BCADLN CCC[C@H](CC)NC(=O)NCC(=O)NOCC ZINC000845551035 588233454 /nfs/dbraw/zinc/23/34/54/588233454.db2.gz VFWLPIDYFAQULW-VIFPVBQESA-N 0 2 245.323 0.932 20 0 BCADLN CCONC(=O)CNc1nc(C(C)C)no1 ZINC000845715531 588242499 /nfs/dbraw/zinc/24/24/99/588242499.db2.gz NGABVNODQVQYGC-UHFFFAOYSA-N 0 2 228.252 0.673 20 0 BCADLN CCONC(=O)CNc1nnc(C(C)C)o1 ZINC000845717700 588242518 /nfs/dbraw/zinc/24/25/18/588242518.db2.gz LMYFGTYSXYHHSN-UHFFFAOYSA-N 0 2 228.252 0.673 20 0 BCADLN CCONC(=O)CNC(=O)c1cc(C)sn1 ZINC000846490839 588266796 /nfs/dbraw/zinc/26/67/96/588266796.db2.gz MAUJETATIDHCQB-UHFFFAOYSA-N 0 2 243.288 0.249 20 0 BCADLN 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DTJOEPBIBKZQPG-ZETCQYMHSA-N 0 2 214.265 0.216 20 0 BCADLN CONC(=O)CNC(=O)c1sccc1F ZINC000832749230 587683168 /nfs/dbraw/zinc/68/31/68/587683168.db2.gz QLUIZPNSXHHMCV-UHFFFAOYSA-N 0 2 232.236 0.295 20 0 BCADLN CC/C(C)=C/C(=O)NCC(=O)NOC ZINC000832749097 587683130 /nfs/dbraw/zinc/68/31/30/587683130.db2.gz NJILGLPRLYCWMX-FNORWQNLSA-N 0 2 200.238 0.137 20 0 BCADLN CONC(=O)CNC(=O)[C@@H]1CC[C@H](C)[C@H](C)C1 ZINC000832748836 587683403 /nfs/dbraw/zinc/68/34/03/587683403.db2.gz JLKLQBJFXUBLEV-IVZWLZJFSA-N 0 2 242.319 0.853 20 0 BCADLN CONC(=O)CNC(=O)c1nc(Cl)cs1 ZINC000832752735 587683973 /nfs/dbraw/zinc/68/39/73/587683973.db2.gz BZAJVEHNJARESI-UHFFFAOYSA-N 0 2 249.679 0.204 20 0 BCADLN CONC(=O)CNC(=O)C1(SC)CCC1 ZINC000832753852 587684215 /nfs/dbraw/zinc/68/42/15/587684215.db2.gz VUBHSGXNDHRAJC-UHFFFAOYSA-N 0 2 232.305 0.066 20 0 BCADLN CCc1cncc(C(=O)NCC(=O)NOC)c1 ZINC000832753975 587684345 /nfs/dbraw/zinc/68/43/45/587684345.db2.gz XPQXFNFMBIXGDO-UHFFFAOYSA-N 0 2 237.259 0.051 20 0 BCADLN C/C=C(/CC)C(=O)NCC(=O)NOC ZINC000832753214 587684481 /nfs/dbraw/zinc/68/44/81/587684481.db2.gz IPKNPHQROCUXJF-DAXSKMNVSA-N 0 2 200.238 0.137 20 0 BCADLN CONC(=O)CNC(=O)CCCOC(C)(C)C ZINC000832753650 587684499 /nfs/dbraw/zinc/68/44/99/587684499.db2.gz SOBKGHWXKFLULV-UHFFFAOYSA-N 0 2 246.307 0.376 20 0 BCADLN CONC(=O)CNC(=O)/C=C/c1ccc(C)nc1 ZINC000832757677 587684821 /nfs/dbraw/zinc/68/48/21/587684821.db2.gz KKOWQPNBCMYBIT-AATRIKPKSA-N 0 2 249.270 0.197 20 0 BCADLN C=C/C(C)=C\CC(=O)NCC(=O)NOC ZINC000832757691 587684878 /nfs/dbraw/zinc/68/48/78/587684878.db2.gz KZIJPNFOXLUTAL-YVMONPNESA-N 0 2 212.249 0.303 20 0 BCADLN CONC(=O)CNC(=O)C1C[C@H](C)C[C@@H](C)C1 ZINC000832757828 587685053 /nfs/dbraw/zinc/68/50/53/587685053.db2.gz MQYUAVDRPIKEQT-RKDXNWHRSA-N 0 2 242.319 0.853 20 0 BCADLN CONC(=O)CNC(=O)/C=C1\CC[C@@H](C)C1 ZINC000832762193 587686113 /nfs/dbraw/zinc/68/61/13/587686113.db2.gz JBSHVBBOKRXEJX-GTUWVTDSSA-N 0 2 226.276 0.527 20 0 BCADLN CONC(=O)CNC(=O)C1=C(C)CCC1 ZINC000832762526 587686397 /nfs/dbraw/zinc/68/63/97/587686397.db2.gz WIPCHSDWGLCZSH-UHFFFAOYSA-N 0 2 212.249 0.281 20 0 BCADLN CCC(C)(C)CC(=O)NCC(=O)NOC ZINC000832762375 587686545 /nfs/dbraw/zinc/68/65/45/587686545.db2.gz PSVWYTRZOHKGDD-UHFFFAOYSA-N 0 2 216.281 0.607 20 0 BCADLN CONC(=O)CNC(=O)[C@@H]1CCC[C@H](C)C1 ZINC000832767236 587686700 /nfs/dbraw/zinc/68/67/00/587686700.db2.gz ZNQUGOPBMUMTKR-DTWKUNHWSA-N 0 2 228.292 0.607 20 0 BCADLN CONC(=O)CNC(=O)CC[C@@H]1CCCCO1 ZINC000832766262 587686965 /nfs/dbraw/zinc/68/69/65/587686965.db2.gz BRXQUYZCBPFAHQ-VIFPVBQESA-N 0 2 244.291 0.130 20 0 BCADLN CONC(=O)CNC(=O)[C@@H]1Cc2ccccc21 ZINC000832766839 587686983 /nfs/dbraw/zinc/68/69/83/587686983.db2.gz PCQPXZHGCHEWQK-SNVBAGLBSA-N 0 2 234.255 0.120 20 0 BCADLN CONC(=O)CNC(=O)[C@H](C)c1cccs1 ZINC000832766243 587686995 /nfs/dbraw/zinc/68/69/95/587686995.db2.gz BBVBDIXEMBODDF-SSDOTTSWSA-N 0 2 242.300 0.645 20 0 BCADLN CONC(=O)CNC(=O)[C@H]1CCC[C@H](C)C1 ZINC000832767237 587687256 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0 2 245.666 0.086 20 0 BCADLN CONC(=O)CNC(=O)c1sccc1C ZINC000832778636 587688973 /nfs/dbraw/zinc/68/89/73/587688973.db2.gz ICYCANSIWKLTCS-UHFFFAOYSA-N 0 2 228.273 0.464 20 0 BCADLN Cc1cc(C[N@@H+]2CC[C@](F)(C(=O)[O-])C2)on1 ZINC000832882460 587694090 /nfs/dbraw/zinc/69/40/90/587694090.db2.gz GLYAMCNFQBFMAZ-SNVBAGLBSA-N 0 2 228.223 0.982 20 0 BCADLN Cc1cc(C[N@H+]2CC[C@](F)(C(=O)[O-])C2)on1 ZINC000832882460 587694091 /nfs/dbraw/zinc/69/40/91/587694091.db2.gz GLYAMCNFQBFMAZ-SNVBAGLBSA-N 0 2 228.223 0.982 20 0 BCADLN Cc1[nH+]c(C(=O)[O-])cn1CC(=O)NCC(C)C ZINC000832995307 587696414 /nfs/dbraw/zinc/69/64/14/587696414.db2.gz XRYNZKSRMVKZMM-UHFFFAOYSA-N 0 2 239.275 0.662 20 0 BCADLN O=C([O-])c1cc(C[NH2+]Cc2cocn2)c[nH]1 ZINC000833296967 587705126 /nfs/dbraw/zinc/70/51/26/587705126.db2.gz BDNUPHBEQDSMHW-UHFFFAOYSA-N 0 2 221.216 0.991 20 0 BCADLN C/C(=C/C[N@H+]1CCN(C(C)C)C(=O)C1)C(=O)[O-] ZINC000833382211 587711732 /nfs/dbraw/zinc/71/17/32/587711732.db2.gz HZYUXKQUUAWUMT-WMZJFQQLSA-N 0 2 240.303 0.570 20 0 BCADLN C/C(=C/C[N@@H+]1CCN(C(C)C)C(=O)C1)C(=O)[O-] ZINC000833382211 587711733 /nfs/dbraw/zinc/71/17/33/587711733.db2.gz HZYUXKQUUAWUMT-WMZJFQQLSA-N 0 2 240.303 0.570 20 0 BCADLN C[C@H]1C(=O)NCC[N@H+]1Cc1c[nH]c(C(=O)[O-])c1 ZINC000833583862 587722110 /nfs/dbraw/zinc/72/21/10/587722110.db2.gz LGEQVPBLHWOYCJ-ZETCQYMHSA-N 0 2 237.259 0.033 20 0 BCADLN C[C@H]1C(=O)NCC[N@@H+]1Cc1c[nH]c(C(=O)[O-])c1 ZINC000833583862 587722111 /nfs/dbraw/zinc/72/21/11/587722111.db2.gz LGEQVPBLHWOYCJ-ZETCQYMHSA-N 0 2 237.259 0.033 20 0 BCADLN C[C@@H]1COCC[N@@H+]1Cc1c[nH]c(C(=O)[O-])c1 ZINC000833631882 587725572 /nfs/dbraw/zinc/72/55/72/587725572.db2.gz RAKFICXXZUWRKB-MRVPVSSYSA-N 0 2 224.260 0.934 20 0 BCADLN C[C@@H]1COCC[N@H+]1Cc1c[nH]c(C(=O)[O-])c1 ZINC000833631882 587725573 /nfs/dbraw/zinc/72/55/73/587725573.db2.gz RAKFICXXZUWRKB-MRVPVSSYSA-N 0 2 224.260 0.934 20 0 BCADLN C[N@H+]([C@H](C(=O)[O-])c1ccccc1)[C@H]1CCNC1=O ZINC000833692590 587728488 /nfs/dbraw/zinc/72/84/88/587728488.db2.gz 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0.138 20 0 BCADLN COC[C@@H](CCO)NC(=O)[C@H](F)C(F)(F)F ZINC000810617806 586543050 /nfs/dbraw/zinc/54/30/50/586543050.db2.gz GVALVKSGHVSYFQ-RITPCOANSA-N 0 2 247.188 0.400 20 0 BCADLN COC[C@@H](CCO)NC(=O)C(F)C(F)(F)F ZINC000810617806 586543051 /nfs/dbraw/zinc/54/30/51/586543051.db2.gz GVALVKSGHVSYFQ-RITPCOANSA-N 0 2 247.188 0.400 20 0 BCADLN O=C(NCCn1ccnn1)[C@H](F)C(F)(F)F ZINC000810990540 586551937 /nfs/dbraw/zinc/55/19/37/586551937.db2.gz FWFPCSBRMPCSTC-YFKPBYRVSA-N 0 2 240.160 0.295 20 0 BCADLN O=C(NCCn1ccnn1)C(F)C(F)(F)F ZINC000810990540 586551938 /nfs/dbraw/zinc/55/19/38/586551938.db2.gz FWFPCSBRMPCSTC-YFKPBYRVSA-N 0 2 240.160 0.295 20 0 BCADLN O=C(NCC(F)(F)CO)[C@H](F)C(F)(F)F ZINC000811105795 586555091 /nfs/dbraw/zinc/55/50/91/586555091.db2.gz GZWHBVYKZHPDJE-VKHMYHEASA-N 0 2 239.115 0.631 20 0 BCADLN O=C(NCC(F)(F)CO)C(F)C(F)(F)F ZINC000811105795 586555092 /nfs/dbraw/zinc/55/50/92/586555092.db2.gz GZWHBVYKZHPDJE-VKHMYHEASA-N 0 2 239.115 0.631 20 0 BCADLN O=C(OCc1n[nH]c(=O)[nH]1)[C@H]1CCCSC1 ZINC000811408950 586559077 /nfs/dbraw/zinc/55/90/77/586559077.db2.gz PHTVSXYMOPCHJT-LURJTMIESA-N 0 2 243.288 0.697 20 0 BCADLN COC[C@@H](O)CNC(=O)[C@H](F)C(F)(F)F ZINC000811504506 586559579 /nfs/dbraw/zinc/55/95/79/586559579.db2.gz GELMVKYLYPIKIG-WHFBIAKZSA-N 0 2 233.161 0.010 20 0 BCADLN COC[C@@H](O)CNC(=O)C(F)C(F)(F)F ZINC000811504506 586559580 /nfs/dbraw/zinc/55/95/80/586559580.db2.gz GELMVKYLYPIKIG-WHFBIAKZSA-N 0 2 233.161 0.010 20 0 BCADLN Cc1n[nH]c(C(=O)NCc2c[nH+]cn2C)c1[O-] ZINC000811589554 586561808 /nfs/dbraw/zinc/56/18/08/586561808.db2.gz XZWXWVPFQMVHCG-UHFFFAOYSA-N 0 2 235.247 0.087 20 0 BCADLN CC(C)OCCO[N-]C(=O)Cn1cc[nH+]c1 ZINC000812808862 586587359 /nfs/dbraw/zinc/58/73/59/586587359.db2.gz LZIZWLMDSBNPKU-UHFFFAOYSA-N 0 2 227.264 0.356 20 0 BCADLN O=c1[nH]nc(CNc2ncc3c(n2)CCCC3)[nH]1 ZINC000840273120 586589047 /nfs/dbraw/zinc/58/90/47/586589047.db2.gz GSTZOVYPVVPTQM-UHFFFAOYSA-N 0 2 246.274 0.791 20 0 BCADLN O=C(NN1CC(=O)NC1=O)c1sccc1F ZINC000815033727 586664671 /nfs/dbraw/zinc/66/46/71/586664671.db2.gz RGMFEOAWNMEHKB-UHFFFAOYSA-N 0 2 243.219 0.084 20 0 BCADLN CC(C)(NC(=O)[C@@H](F)C(F)(F)F)C(N)=O ZINC000815089054 586666053 /nfs/dbraw/zinc/66/60/53/586666053.db2.gz NVNVHRWNAAJZIL-GSVOUGTGSA-N 0 2 230.161 0.267 20 0 BCADLN CC(C)(NC(=O)C(F)C(F)(F)F)C(N)=O ZINC000815089054 586666055 /nfs/dbraw/zinc/66/60/55/586666055.db2.gz NVNVHRWNAAJZIL-GSVOUGTGSA-N 0 2 230.161 0.267 20 0 BCADLN O=C(NC1(CO)CCC1)[C@@H](F)C(F)(F)F ZINC000815900427 586696186 /nfs/dbraw/zinc/69/61/86/586696186.db2.gz BSKMGPTYFAFPLM-RXMQYKEDSA-N 0 2 229.173 0.918 20 0 BCADLN O=C(NC1(CO)CCC1)C(F)C(F)(F)F ZINC000815900427 586696187 /nfs/dbraw/zinc/69/61/87/586696187.db2.gz BSKMGPTYFAFPLM-RXMQYKEDSA-N 0 2 229.173 0.918 20 0 BCADLN CCC(=O)CNC(=O)[C@H](F)C(F)(F)F ZINC000815890026 586696237 /nfs/dbraw/zinc/69/62/37/586696237.db2.gz UHDQEAOEJRIDCP-YFKPBYRVSA-N 0 2 215.146 0.982 20 0 BCADLN CCC(=O)CNC(=O)C(F)C(F)(F)F ZINC000815890026 586696238 /nfs/dbraw/zinc/69/62/38/586696238.db2.gz UHDQEAOEJRIDCP-YFKPBYRVSA-N 0 2 215.146 0.982 20 0 BCADLN O=C(NCC1OCCCO1)[C@H](F)C(F)(F)F ZINC000816314710 586717485 /nfs/dbraw/zinc/71/74/85/586717485.db2.gz AZAGRIKGFZOLOJ-LURJTMIESA-N 0 2 245.172 0.766 20 0 BCADLN O=C(NCC1OCCCO1)C(F)C(F)(F)F ZINC000816314710 586717486 /nfs/dbraw/zinc/71/74/86/586717486.db2.gz AZAGRIKGFZOLOJ-LURJTMIESA-N 0 2 245.172 0.766 20 0 BCADLN CCOC(CC(=O)NOCC(C)(C)O)OCC ZINC000816382632 586723111 /nfs/dbraw/zinc/72/31/11/586723111.db2.gz UCHSSQBHHNKIJS-UHFFFAOYSA-N 0 2 249.307 0.594 20 0 BCADLN O=C(C(F)F)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000816542408 586739225 /nfs/dbraw/zinc/73/92/25/586739225.db2.gz NFTLHHIRWHJXJE-YFKPBYRVSA-N 0 2 246.217 0.481 20 0 BCADLN O=C(N[C@@H]1COC(=O)C1)[C@H](F)C(F)(F)F ZINC000816679629 586755157 /nfs/dbraw/zinc/75/51/57/586755157.db2.gz DGQCZONNQPKZJX-UCORVYFPSA-N 0 2 229.129 0.319 20 0 BCADLN O=C(N[C@@H]1COC(=O)C1)C(F)C(F)(F)F ZINC000816679629 586755159 /nfs/dbraw/zinc/75/51/59/586755159.db2.gz DGQCZONNQPKZJX-UCORVYFPSA-N 0 2 229.129 0.319 20 0 BCADLN CCn1ncn(NC(=O)c2cccc(C)n2)c1=O ZINC000816735355 586761135 /nfs/dbraw/zinc/76/11/35/586761135.db2.gz CHGQUOTUQAQEOL-UHFFFAOYSA-N 0 2 247.258 0.152 20 0 BCADLN CCn1ncn(NC(=O)c2occc2C)c1=O ZINC000816737937 586761206 /nfs/dbraw/zinc/76/12/06/586761206.db2.gz JDMVCGOLDIFAAR-UHFFFAOYSA-N 0 2 236.231 0.350 20 0 BCADLN CONC(=O)[C@H]1C[C@@H](C)Cc2c[nH]nc21 ZINC000816845725 586768570 /nfs/dbraw/zinc/76/85/70/586768570.db2.gz AGJHFKRVNPSUPX-XPUUQOCRSA-N 0 2 209.249 0.753 20 0 BCADLN O=C(NC1COCCOC1)[C@@H](F)C(F)(F)F ZINC000816921734 586771234 /nfs/dbraw/zinc/77/12/34/586771234.db2.gz FXAWMGLUAAGWIP-ZCFIWIBFSA-N 0 2 245.172 0.418 20 0 BCADLN O=C(NC1COCCOC1)C(F)C(F)(F)F ZINC000816921734 586771235 /nfs/dbraw/zinc/77/12/35/586771235.db2.gz FXAWMGLUAAGWIP-ZCFIWIBFSA-N 0 2 245.172 0.418 20 0 BCADLN CC[C@@H](C)CO[N-]C(=O)[C@H]1COCC[N@@H+]1CC ZINC000816976085 586776368 /nfs/dbraw/zinc/77/63/68/586776368.db2.gz VUXSPFHWDFKMQG-GHMZBOCLSA-N 0 2 244.335 0.801 20 0 BCADLN CC[C@@H](C)CO[N-]C(=O)[C@H]1COCC[N@H+]1CC ZINC000816976085 586776369 /nfs/dbraw/zinc/77/63/69/586776369.db2.gz VUXSPFHWDFKMQG-GHMZBOCLSA-N 0 2 244.335 0.801 20 0 BCADLN CC[C@@H](C)CONC(=O)CN(C)C(C)=O ZINC000816977384 586777039 /nfs/dbraw/zinc/77/70/39/586777039.db2.gz YCZFYAIDAVJQQV-MRVPVSSYSA-N 0 2 216.281 0.559 20 0 BCADLN CC[C@@H](C)CONC(=O)CN(C)C(=O)C1CC1 ZINC000816978182 586777367 /nfs/dbraw/zinc/77/73/67/586777367.db2.gz OFXFXTIFLCGHAC-SECBINFHSA-N 0 2 242.319 0.949 20 0 BCADLN O=C(Cc1nc2ncccn2n1)NOCC1CC1 ZINC000817344763 586798009 /nfs/dbraw/zinc/79/80/09/586798009.db2.gz TWHLFFHJWTVJRH-UHFFFAOYSA-N 0 2 247.258 0.125 20 0 BCADLN O=C(CNCC(F)(F)F)NOCCC1CC1 ZINC000817413166 586802052 /nfs/dbraw/zinc/80/20/52/586802052.db2.gz OPKVEYZNZRYVOM-UHFFFAOYSA-N 0 2 240.225 0.986 20 0 BCADLN C[C@@H](C(=O)[O-])N(C)C(=O)CCCn1cc[nH+]c1 ZINC000817750390 586824589 /nfs/dbraw/zinc/82/45/89/586824589.db2.gz QESBLCNZNPSQOW-VIFPVBQESA-N 0 2 239.275 0.595 20 0 BCADLN O=C(OCc1n[nH]c(=O)[nH]1)c1cnn(C2CC2)c1 ZINC000859892135 589069145 /nfs/dbraw/zinc/06/91/45/589069145.db2.gz QNUWMANFCBVYNB-UHFFFAOYSA-N 0 2 249.230 0.399 20 0 BCADLN COC(=O)c1occc1C[N@H+](C)[C@H](C)C(=O)[O-] ZINC000818528190 586898124 /nfs/dbraw/zinc/89/81/24/586898124.db2.gz NJSRUPRFNJCRMP-SSDOTTSWSA-N 0 2 241.243 0.971 20 0 BCADLN COC(=O)c1occc1C[N@@H+](C)[C@H](C)C(=O)[O-] ZINC000818528190 586898125 /nfs/dbraw/zinc/89/81/25/586898125.db2.gz NJSRUPRFNJCRMP-SSDOTTSWSA-N 0 2 241.243 0.971 20 0 BCADLN N=C1NC(=O)[C@H](CC(=O)N[C@@H]2CC23CC3)S1 ZINC000819626332 586982220 /nfs/dbraw/zinc/98/22/20/586982220.db2.gz VRCCAOFQBKTQTC-NTSWFWBYSA-N 0 2 239.300 0.212 20 0 BCADLN CC(C)[C@@H]([NH2+]Cc1nccc(N)n1)C(=O)[O-] ZINC000820049424 587014828 /nfs/dbraw/zinc/01/48/28/587014828.db2.gz PXLFNYPENCITBN-SECBINFHSA-N 0 2 224.264 0.258 20 0 BCADLN C[C@@H]1c2ccccc2C[N@H+]1CC(=O)NCC(=O)[O-] ZINC000820256641 587039091 /nfs/dbraw/zinc/03/90/91/587039091.db2.gz GQTOEWSGAGHOIX-SECBINFHSA-N 0 2 248.282 0.764 20 0 BCADLN C[C@@H]1c2ccccc2C[N@@H+]1CC(=O)NCC(=O)[O-] ZINC000820256641 587039093 /nfs/dbraw/zinc/03/90/93/587039093.db2.gz GQTOEWSGAGHOIX-SECBINFHSA-N 0 2 248.282 0.764 20 0 BCADLN CCONC(=O)Cc1nnc(C)s1 ZINC000820517710 587052342 /nfs/dbraw/zinc/05/23/42/587052342.db2.gz JIUCGEUWMAUQRX-UHFFFAOYSA-N 0 2 201.251 0.457 20 0 BCADLN CN(C)c1ncc(C[N@H+](C)CC(=O)[O-])s1 ZINC000820568915 587055242 /nfs/dbraw/zinc/05/52/42/587055242.db2.gz GWEDUGFHTFNGEG-UHFFFAOYSA-N 0 2 229.305 0.726 20 0 BCADLN CN(C)c1ncc(C[N@@H+](C)CC(=O)[O-])s1 ZINC000820568915 587055244 /nfs/dbraw/zinc/05/52/44/587055244.db2.gz GWEDUGFHTFNGEG-UHFFFAOYSA-N 0 2 229.305 0.726 20 0 BCADLN O=C(NOCCO)[C@@H]1C[C@]1(F)c1ccccc1 ZINC000840423696 587101204 /nfs/dbraw/zinc/10/12/04/587101204.db2.gz DTBQXDZHVHAONL-JQWIXIFHSA-N 0 2 239.246 0.911 20 0 BCADLN Nc1ccnc(C[N@@H+]2CCC[C@H]2C(=O)[O-])n1 ZINC000821368941 587112989 /nfs/dbraw/zinc/11/29/89/587112989.db2.gz KLOLZZVQVGYPSZ-ZETCQYMHSA-N 0 2 222.248 0.108 20 0 BCADLN Nc1ccnc(C[N@H+]2CCC[C@H]2C(=O)[O-])n1 ZINC000821368941 587112990 /nfs/dbraw/zinc/11/29/90/587112990.db2.gz KLOLZZVQVGYPSZ-ZETCQYMHSA-N 0 2 222.248 0.108 20 0 BCADLN O=C([O-])CCCN1CC[NH+]([C@@H]2CCOC2)CC1 ZINC000821524122 587121891 /nfs/dbraw/zinc/12/18/91/587121891.db2.gz BBPPUZQYTGUPNI-LLVKDONJSA-N 0 2 242.319 0.258 20 0 BCADLN O=C([O-])C[C@@H]1CCC[N@H+](Cc2n[nH]c(=O)[nH]2)C1 ZINC000821516069 587124866 /nfs/dbraw/zinc/12/48/66/587124866.db2.gz OUIZVYNNOGRMDL-ZETCQYMHSA-N 0 2 240.263 0.197 20 0 BCADLN O=C([O-])C[C@@H]1CCC[N@@H+](Cc2n[nH]c(=O)[nH]2)C1 ZINC000821516069 587124867 /nfs/dbraw/zinc/12/48/67/587124867.db2.gz OUIZVYNNOGRMDL-ZETCQYMHSA-N 0 2 240.263 0.197 20 0 BCADLN CC(C)C(=O)N1CC[N@H+](C)C[C@@H]1CNC(=O)[O-] ZINC000824044404 587251289 /nfs/dbraw/zinc/25/12/89/587251289.db2.gz UKNXSESLLHPKMX-VIFPVBQESA-N 0 2 243.307 0.053 20 0 BCADLN CC(C)C(=O)N1CC[N@@H+](C)C[C@@H]1CNC(=O)[O-] ZINC000824044404 587251291 /nfs/dbraw/zinc/25/12/91/587251291.db2.gz UKNXSESLLHPKMX-VIFPVBQESA-N 0 2 243.307 0.053 20 0 BCADLN CC(C)[C@H](NC(=O)[O-])C(=O)NCc1c[nH+]c[nH]1 ZINC000824135040 587257732 /nfs/dbraw/zinc/25/77/32/587257732.db2.gz CBNWWSAUIJEHKG-QMMMGPOBSA-N 0 2 240.263 0.318 20 0 BCADLN CC(C)[C@H](NC(=O)[O-])C(=O)NCc1c[nH]c[nH+]1 ZINC000824135040 587257733 /nfs/dbraw/zinc/25/77/33/587257733.db2.gz CBNWWSAUIJEHKG-QMMMGPOBSA-N 0 2 240.263 0.318 20 0 BCADLN CCC[C@H](CC)C(=O)NCC(=O)NOCC ZINC000824220538 587261169 /nfs/dbraw/zinc/26/11/69/587261169.db2.gz UKWMAIOZVBVPPR-VIFPVBQESA-N 0 2 230.308 0.997 20 0 BCADLN C[C@@H]1[C@H](C)[S@](=O)CC[N@@H+]1CCNC(=O)[O-] ZINC000825778715 587338540 /nfs/dbraw/zinc/33/85/40/587338540.db2.gz RXLBBLLACWOQAP-VGZKNDNBSA-N 0 2 234.321 0.095 20 0 BCADLN C[C@@H]1[C@H](C)[S@](=O)CC[N@H+]1CCNC(=O)[O-] ZINC000825778715 587338541 /nfs/dbraw/zinc/33/85/41/587338541.db2.gz RXLBBLLACWOQAP-VGZKNDNBSA-N 0 2 234.321 0.095 20 0 BCADLN CC(C)OC[C@H](C(=O)[O-])[N@H+](C)CCF ZINC000827016751 587368178 /nfs/dbraw/zinc/36/81/78/587368178.db2.gz RFNCFAXXTRGICL-MRVPVSSYSA-N 0 2 207.245 0.766 20 0 BCADLN CCOC(=O)C(C)(C)[NH2+]CCNC(=O)[O-] ZINC000827285194 587375072 /nfs/dbraw/zinc/37/50/72/587375072.db2.gz VOBSCQKJDXLYMR-UHFFFAOYSA-N 0 2 218.253 0.185 20 0 BCADLN CCOC(=O)[C@H](CC)[N@@H+]1CC[C@H](NC(=O)[O-])C1 ZINC000827292236 587375697 /nfs/dbraw/zinc/37/56/97/587375697.db2.gz RKVXOSOBDPVVQR-IUCAKERBSA-N 0 2 244.291 0.670 20 0 BCADLN CCOC(=O)[C@H](CC)[N@H+]1CC[C@H](NC(=O)[O-])C1 ZINC000827292236 587375698 /nfs/dbraw/zinc/37/56/98/587375698.db2.gz RKVXOSOBDPVVQR-IUCAKERBSA-N 0 2 244.291 0.670 20 0 BCADLN CCOC(=O)[C@@H]1CCCC[N@@H+]1CCNC(=O)[O-] ZINC000827295704 587375904 /nfs/dbraw/zinc/37/59/04/587375904.db2.gz CEGAXXCQBXHNKQ-VIFPVBQESA-N 0 2 244.291 0.672 20 0 BCADLN CCOC(=O)[C@@H]1CCCC[N@H+]1CCNC(=O)[O-] ZINC000827295704 587375905 /nfs/dbraw/zinc/37/59/05/587375905.db2.gz CEGAXXCQBXHNKQ-VIFPVBQESA-N 0 2 244.291 0.672 20 0 BCADLN CCOC(=O)[C@H]1CCCC[N@@H+]1CCNC(=O)[O-] ZINC000827295703 587375989 /nfs/dbraw/zinc/37/59/89/587375989.db2.gz CEGAXXCQBXHNKQ-SECBINFHSA-N 0 2 244.291 0.672 20 0 BCADLN CCOC(=O)[C@H]1CCCC[N@H+]1CCNC(=O)[O-] ZINC000827295703 587375990 /nfs/dbraw/zinc/37/59/90/587375990.db2.gz CEGAXXCQBXHNKQ-SECBINFHSA-N 0 2 244.291 0.672 20 0 BCADLN C[C@H]1COCCC[N@@H+]1Cn1cnc(C(=O)[O-])n1 ZINC000828508310 587446724 /nfs/dbraw/zinc/44/67/24/587446724.db2.gz BKWUJEVYCVSKNK-QMMMGPOBSA-N 0 2 240.263 0.045 20 0 BCADLN C[C@H]1COCCC[N@H+]1Cn1cnc(C(=O)[O-])n1 ZINC000828508310 587446726 /nfs/dbraw/zinc/44/67/26/587446726.db2.gz BKWUJEVYCVSKNK-QMMMGPOBSA-N 0 2 240.263 0.045 20 0 BCADLN CC[C@H](C)NC(=O)C[N@@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000828753354 587460079 /nfs/dbraw/zinc/46/00/79/587460079.db2.gz LQKGDVQSIRPZCX-GZMMTYOYSA-N 0 2 246.282 0.400 20 0 BCADLN CC[C@H](C)NC(=O)C[N@H+]1CC[C@](F)(C(=O)[O-])C1 ZINC000828753354 587460080 /nfs/dbraw/zinc/46/00/80/587460080.db2.gz LQKGDVQSIRPZCX-GZMMTYOYSA-N 0 2 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CCCc1nc(C[N@@H+]2CC[C@@H](C(=O)[O-])C2)no1 ZINC000062133332 597528651 /nfs/dbraw/zinc/52/86/51/597528651.db2.gz BFRYBPKFHNAKHY-MRVPVSSYSA-N 0 2 239.275 0.929 20 0 BCADLN CCCc1nc(C[N@H+]2CC[C@@H](C(=O)[O-])C2)no1 ZINC000062133332 597528652 /nfs/dbraw/zinc/52/86/52/597528652.db2.gz BFRYBPKFHNAKHY-MRVPVSSYSA-N 0 2 239.275 0.929 20 0 BCADLN CCCc1nc(C[N@H+]2CC[C@H](C(=O)[O-])C2)no1 ZINC000062133331 597528799 /nfs/dbraw/zinc/52/87/99/597528799.db2.gz BFRYBPKFHNAKHY-QMMMGPOBSA-N 0 2 239.275 0.929 20 0 BCADLN CCCc1nc(C[N@@H+]2CC[C@H](C(=O)[O-])C2)no1 ZINC000062133331 597528798 /nfs/dbraw/zinc/52/87/98/597528798.db2.gz BFRYBPKFHNAKHY-QMMMGPOBSA-N 0 2 239.275 0.929 20 0 BCADLN CCC(CC)NC(=O)[C@H](C)[N@H+](C)CC(=O)[O-] ZINC000035303993 598041385 /nfs/dbraw/zinc/04/13/85/598041385.db2.gz OTGIFBZYBVLXBB-QMMMGPOBSA-N 0 2 230.308 0.696 20 0 BCADLN CCC(CC)NC(=O)[C@H](C)[N@@H+](C)CC(=O)[O-] ZINC000035303993 598041388 /nfs/dbraw/zinc/04/13/88/598041388.db2.gz OTGIFBZYBVLXBB-QMMMGPOBSA-N 0 2 230.308 0.696 20 0 BCADLN CCCCCNC(=O)[C@H](C)[N@H+](C)CC(=O)[O-] ZINC000035304048 598038347 /nfs/dbraw/zinc/03/83/47/598038347.db2.gz UOYAHNQRKDFEHU-VIFPVBQESA-N 0 2 230.308 0.698 20 0 BCADLN CCCCCNC(=O)[C@H](C)[N@@H+](C)CC(=O)[O-] ZINC000035304048 598038351 /nfs/dbraw/zinc/03/83/51/598038351.db2.gz UOYAHNQRKDFEHU-VIFPVBQESA-N 0 2 230.308 0.698 20 0 BCADLN C[C@H](C(=O)N1CCCCCC1)[N@H+](C)CC(=O)[O-] ZINC000035303958 598043316 /nfs/dbraw/zinc/04/33/16/598043316.db2.gz WJEFVYSPSKVLIX-SNVBAGLBSA-N 0 2 242.319 0.794 20 0 BCADLN C[C@H](C(=O)N1CCCCCC1)[N@@H+](C)CC(=O)[O-] ZINC000035303958 598043319 /nfs/dbraw/zinc/04/33/19/598043319.db2.gz WJEFVYSPSKVLIX-SNVBAGLBSA-N 0 2 242.319 0.794 20 0 BCADLN CCC(C)(C)NC(=O)[C@@H](C)[N@H+](C)CC(=O)[O-] ZINC000035303973 598043430 /nfs/dbraw/zinc/04/34/30/598043430.db2.gz IMCQNWBCLDEGNP-MRVPVSSYSA-N 0 2 230.308 0.696 20 0 BCADLN CCC(C)(C)NC(=O)[C@@H](C)[N@@H+](C)CC(=O)[O-] ZINC000035303973 598043433 /nfs/dbraw/zinc/04/34/33/598043433.db2.gz IMCQNWBCLDEGNP-MRVPVSSYSA-N 0 2 230.308 0.696 20 0 BCADLN O=C([O-])[C@@H]1CC[N@H+](Cc2csnn2)C1 ZINC000307147518 598129988 /nfs/dbraw/zinc/12/99/88/598129988.db2.gz OFKYETMLHZFLHM-ZCFIWIBFSA-N 0 2 213.262 0.445 20 0 BCADLN O=C([O-])[C@@H]1CC[N@@H+](Cc2csnn2)C1 ZINC000307147518 598129991 /nfs/dbraw/zinc/12/99/91/598129991.db2.gz OFKYETMLHZFLHM-ZCFIWIBFSA-N 0 2 213.262 0.445 20 0 BCADLN O=C([O-])CCCCNC(=O)CCn1cc[nH+]c1 ZINC000070196921 598168170 /nfs/dbraw/zinc/16/81/70/598168170.db2.gz VQLAIOMMEGHWER-UHFFFAOYSA-N 0 2 239.275 0.644 20 0 BCADLN C[C@@H]1C[N@@H+](Cn2cc(C(=O)[O-])nn2)CCCO1 ZINC000736815892 600426653 /nfs/dbraw/zinc/42/66/53/600426653.db2.gz ZOTWYGADJBNDLL-MRVPVSSYSA-N 0 2 240.263 0.045 20 0 BCADLN Cn1ccnc1C[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000035300949 600437779 /nfs/dbraw/zinc/43/77/79/600437779.db2.gz PRNWZPXDMKGRCX-QMMMGPOBSA-N 0 2 209.249 0.469 20 0 BCADLN Cn1ccnc1C[N@H+]1CCC[C@H]1C(=O)[O-] ZINC000035300949 600437781 /nfs/dbraw/zinc/43/77/81/600437781.db2.gz PRNWZPXDMKGRCX-QMMMGPOBSA-N 0 2 209.249 0.469 20 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