smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1CN(c2nccnc2C#N)[C@@H](C)C[N@H+]1C ZINC001164630593 719153673 /nfs/dbraw/zinc/15/36/73/719153673.db2.gz JKZCOUTVCKKMGY-ZJUUUORDSA-N 1 1 231.303 0.877 20 30 BCEDMO C[N@H+]1CCO[C@H]2CN(c3ccc(C#N)cn3)C[C@H]21 ZINC000301686775 719367494 /nfs/dbraw/zinc/36/74/94/719367494.db2.gz XFLAXDHCXIBSJS-NEPJUHHUSA-N 1 1 244.298 0.472 20 30 BCEDMO C=CC[NH+]1CCN(c2cnc(C#N)c(C)n2)CC1 ZINC001165032403 721869681 /nfs/dbraw/zinc/86/96/81/721869681.db2.gz QNQJRTSHQQDRBL-UHFFFAOYSA-N 1 1 243.314 0.965 20 30 BCEDMO N#CCNC(=O)[C@@H]1CC[N@H+]1C1CCCC1 ZINC000602086248 349433588 /nfs/dbraw/zinc/43/35/88/349433588.db2.gz OFZYTCCRPFZIPP-JTQLQIEISA-N 1 1 207.277 0.643 20 30 BCEDMO C=CC[N@@H+](CCN1CCOCC1)C1CC1 ZINC000357556987 136210573 /nfs/dbraw/zinc/21/05/73/136210573.db2.gz XFVQAJPJKQJBGB-UHFFFAOYSA-N 1 1 210.321 0.969 20 30 BCEDMO 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BCEDMO C=CCNC(=O)C[N@H+](CCO)[C@@H]1CC[C@@H](C)C1 ZINC000429793802 398225197 /nfs/dbraw/zinc/22/51/97/398225197.db2.gz WKDPSVDKUJTLFH-VXGBXAGGSA-N 1 1 240.347 0.772 20 30 BCEDMO C=CCNC(=O)C[N@H+](CCO)[C@H]1CC[C@H](C)C1 ZINC000429793800 398225409 /nfs/dbraw/zinc/22/54/09/398225409.db2.gz WKDPSVDKUJTLFH-RYUDHWBXSA-N 1 1 240.347 0.772 20 30 BCEDMO C[N@@H+](CC(N)=O)C[C@@H](O)c1ccc(C#N)cc1 ZINC000037268506 361794167 /nfs/dbraw/zinc/79/41/67/361794167.db2.gz XEKXDJGBMCNGJA-LLVKDONJSA-N 1 1 233.271 0.009 20 30 BCEDMO C[N@H+](CC(N)=O)C[C@@H](O)c1ccc(C#N)cc1 ZINC000037268506 361794170 /nfs/dbraw/zinc/79/41/70/361794170.db2.gz XEKXDJGBMCNGJA-LLVKDONJSA-N 1 1 233.271 0.009 20 30 BCEDMO C=CCNC(=O)[C@H](C)[NH+]1CCC(C#N)CC1 ZINC000057880693 136227498 /nfs/dbraw/zinc/22/74/98/136227498.db2.gz WKKYMNLTBJLLPE-JTQLQIEISA-N 1 1 221.304 0.913 20 30 BCEDMO C=CC[C@@H](C)NC(=O)[C@@H]1C[N@H+](C)CCO1 ZINC000081410860 136227593 /nfs/dbraw/zinc/22/75/93/136227593.db2.gz GOHAHRNNLGCGTQ-ZJUUUORDSA-N 1 1 212.293 0.398 20 30 BCEDMO C=CC[C@@H](C)NC(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC000081410860 136227594 /nfs/dbraw/zinc/22/75/94/136227594.db2.gz GOHAHRNNLGCGTQ-ZJUUUORDSA-N 1 1 212.293 0.398 20 30 BCEDMO C=C[C@@H](C(=O)OC)N(C)C[C@@H]1CCC[N@H+]1C ZINC000301052033 349556264 /nfs/dbraw/zinc/55/62/64/349556264.db2.gz VJQPJOVJUWXRDZ-QWRGUYRKSA-N 1 1 226.320 0.740 20 30 BCEDMO C[C@@H](CCC#N)C[N@@H+]1C[C@H](O)C[C@H](O)C1 ZINC000602488112 349569208 /nfs/dbraw/zinc/56/92/08/349569208.db2.gz ZLFXTTPDMSBZPO-GARJFASQSA-N 1 1 212.293 0.354 20 30 BCEDMO C=CCNC(=O)CN1C[C@H](C)[N@@H+](CC)C[C@@H]1C ZINC000346191643 136233890 /nfs/dbraw/zinc/23/38/90/136233890.db2.gz OLBXYAAZNSBXJV-RYUDHWBXSA-N 1 1 239.363 0.703 20 30 BCEDMO C=C[C@@](C)(CC)C(=O)NC[C@]1(O)CC[N@@H+](C)C1 ZINC000442821045 398269329 /nfs/dbraw/zinc/26/93/29/398269329.db2.gz LSXHANOJBAKJCR-QWHCGFSZSA-N 1 1 240.347 0.772 20 30 BCEDMO C=C[C@@](C)(O)C(=O)N(C)[C@@H]1CC[N@H+](C(C)C)C1 ZINC000616156952 398279792 /nfs/dbraw/zinc/27/97/92/398279792.db2.gz 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ZINC000602834670 349774356 /nfs/dbraw/zinc/77/43/56/349774356.db2.gz VZGWIRNTJRTHEB-JTQLQIEISA-N 1 1 221.304 0.878 20 30 BCEDMO C#CCNC(=O)NCC[N@H+](C)[C@H](C)CC ZINC000170740339 187227064 /nfs/dbraw/zinc/22/70/64/187227064.db2.gz IZXKQKHFSMZXGP-SNVBAGLBSA-N 1 1 211.309 0.649 20 30 BCEDMO C[C@@H](CO)C[N@@H+]1C[C@@H](C)N(CC#N)[C@@H](C)C1 ZINC000602854455 349787748 /nfs/dbraw/zinc/78/77/48/349787748.db2.gz PJHSKSONOZQWET-UTUOFQBUSA-N 1 1 225.336 0.533 20 30 BCEDMO C[C@H]1CCC[N@@H+](CC(=O)NCC#N)[C@H]1C ZINC000246688451 362024010 /nfs/dbraw/zinc/02/40/10/362024010.db2.gz KCEMOODHTDGBMY-UWVGGRQHSA-N 1 1 209.293 0.747 20 30 BCEDMO CN(C)[C@H]1CC[N@H+](C[C@H](O)CC(C)(C)C#N)C1 ZINC000602889992 349795569 /nfs/dbraw/zinc/79/55/69/349795569.db2.gz KQEQAHVGGAMRIX-NWDGAFQWSA-N 1 1 239.363 0.923 20 30 BCEDMO CN(C)[C@H]1CC[N@@H+](C[C@H](O)CC(C)(C)C#N)C1 ZINC000602889992 349795571 /nfs/dbraw/zinc/79/55/71/349795571.db2.gz KQEQAHVGGAMRIX-NWDGAFQWSA-N 1 1 239.363 0.923 20 30 BCEDMO 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ZINC000079845989 345044899 /nfs/dbraw/zinc/04/48/99/345044899.db2.gz VAUUYBMTMQYATI-UHFFFAOYSA-N 1 1 239.319 0.205 20 30 BCEDMO CC#CCC[NH+]1CCN(CC(=O)NCC)CC1 ZINC000155022788 345063910 /nfs/dbraw/zinc/06/39/10/345063910.db2.gz IDEZPWDKAKFZCA-UHFFFAOYSA-N 1 1 237.347 0.154 20 30 BCEDMO C=CCNC(=O)[C@@H](C)[NH2+]C1CCN(CC)CC1 ZINC000359656900 345091389 /nfs/dbraw/zinc/09/13/89/345091389.db2.gz JBNKWAJHYRTDAY-LLVKDONJSA-N 1 1 239.363 0.751 20 30 BCEDMO C=CCNC(=O)[C@H](C)[NH2+]C1CCN(CC)CC1 ZINC000359656901 345091882 /nfs/dbraw/zinc/09/18/82/345091882.db2.gz JBNKWAJHYRTDAY-NSHDSACASA-N 1 1 239.363 0.751 20 30 BCEDMO C=CC[N@@H+]1C[C@@H]2CCS(=O)(=O)[C@@H]2C1 ZINC000306291145 345156554 /nfs/dbraw/zinc/15/65/54/345156554.db2.gz SFWMJODQAIGWAA-DTWKUNHWSA-N 1 1 201.291 0.291 20 30 BCEDMO C=CC[N@H+]1C[C@@H]2CCS(=O)(=O)[C@@H]2C1 ZINC000306291145 345156557 /nfs/dbraw/zinc/15/65/57/345156557.db2.gz SFWMJODQAIGWAA-DTWKUNHWSA-N 1 1 201.291 0.291 20 30 BCEDMO C[C@@H](NC(=O)CC#N)C1=CC[N@@H+](C)CC1 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ZINC000081396375 345472303 /nfs/dbraw/zinc/47/23/03/345472303.db2.gz RNPNPQXOBYTXSE-CYBMUJFWSA-N 1 1 249.358 0.248 20 30 BCEDMO N#Cc1cc(C[N@H+]2CC[C@H](O)C2)ccn1 ZINC000082669204 345664654 /nfs/dbraw/zinc/66/46/54/345664654.db2.gz ZIBCRDJPDVZTLR-NSHDSACASA-N 1 1 203.245 0.520 20 30 BCEDMO N#Cc1cc(C[N@@H+]2CC[C@H](O)C2)ccn1 ZINC000082669204 345664656 /nfs/dbraw/zinc/66/46/56/345664656.db2.gz ZIBCRDJPDVZTLR-NSHDSACASA-N 1 1 203.245 0.520 20 30 BCEDMO N#Cc1cc(C[N@@H+]2CC[C@@H](CO)C2)ccn1 ZINC000082669279 345665488 /nfs/dbraw/zinc/66/54/88/345665488.db2.gz MCNKMOXPHHPQPE-LLVKDONJSA-N 1 1 217.272 0.767 20 30 BCEDMO N#Cc1cc(C[N@H+](CCO)C2CC2)ccn1 ZINC000070533586 345773848 /nfs/dbraw/zinc/77/38/48/345773848.db2.gz GKENYJMRJNZYGS-UHFFFAOYSA-N 1 1 217.272 0.910 20 30 BCEDMO COC(=O)[C@@](C)(O)C[N@@H+]1CCC[C@@](C)(C#N)C1 ZINC000588967046 345836250 /nfs/dbraw/zinc/83/62/50/345836250.db2.gz CMDSNJOAYBTWIK-RYUDHWBXSA-N 1 1 240.303 0.536 20 30 BCEDMO COC(=O)[C@@](C)(O)C[N@H+]1CCC[C@@](C)(C#N)C1 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ZINC000162747879 346032336 /nfs/dbraw/zinc/03/23/36/346032336.db2.gz BGFBAIXJVSIOOM-UHFFFAOYSA-N 1 1 214.309 0.867 20 30 BCEDMO C=C[C@@H]1OCC[C@H]1NC(=O)[C@@H]1CCCC[N@@H+]1C ZINC000635989907 346140772 /nfs/dbraw/zinc/14/07/72/346140772.db2.gz WMHMKRUFSGJKTQ-WOPDTQHZSA-N 1 1 238.331 0.930 20 30 BCEDMO CCOC(=O)C[C@@H](O)C[N@H+](CC)C[C@@H](C)C#N ZINC000166980753 346174477 /nfs/dbraw/zinc/17/44/77/346174477.db2.gz TUSUILVXQZLYEY-WDEREUQCSA-N 1 1 242.319 0.782 20 30 BCEDMO CCOC(=O)C[C@@H](O)C[N@@H+](CC)C[C@@H](C)C#N ZINC000166980753 346174480 /nfs/dbraw/zinc/17/44/80/346174480.db2.gz TUSUILVXQZLYEY-WDEREUQCSA-N 1 1 242.319 0.782 20 30 BCEDMO CCc1nc(NCC#CCO)cc(C)[nH+]1 ZINC000291168234 346295047 /nfs/dbraw/zinc/29/50/47/346295047.db2.gz QQSKPBUOWKQGTG-UHFFFAOYSA-N 1 1 205.261 0.755 20 30 BCEDMO C#CC[N@@H+](C)CCCNc1nccc(C#N)n1 ZINC000294888554 346314831 /nfs/dbraw/zinc/31/48/31/346314831.db2.gz GSWIUYLKYZQOKB-UHFFFAOYSA-N 1 1 229.287 0.715 20 30 BCEDMO CC#CC[C@@H](CO)[NH2+]Cc1ccn(C)n1 ZINC000641768948 362708483 /nfs/dbraw/zinc/70/84/83/362708483.db2.gz MHYQHCAPVYWNPO-NSHDSACASA-N 1 1 207.277 0.284 20 30 BCEDMO CC#CC[C@H](CO)[NH2+]Cc1cncnc1OC ZINC000641767483 362700984 /nfs/dbraw/zinc/70/09/84/362700984.db2.gz LHODJPQHNTVRFL-LLVKDONJSA-N 1 1 235.287 0.349 20 30 BCEDMO CC#CC[C@H](CO)[NH2+][C@H]1CC[N@H+]2CCC[C@H]2C1 ZINC000641767637 362702811 /nfs/dbraw/zinc/70/28/11/362702811.db2.gz NDRZXJACBVHSAI-MJBXVCDLSA-N 1 1 236.359 0.977 20 30 BCEDMO CC#CC[C@H](CO)N[C@H]1CC[N@@H+]2CCC[C@H]2C1 ZINC000641767637 362702814 /nfs/dbraw/zinc/70/28/14/362702814.db2.gz NDRZXJACBVHSAI-MJBXVCDLSA-N 1 1 236.359 0.977 20 30 BCEDMO CC#CC[C@H](CO)N[C@H]1CC[N@H+]2CCC[C@H]2C1 ZINC000641767637 362702818 /nfs/dbraw/zinc/70/28/18/362702818.db2.gz NDRZXJACBVHSAI-MJBXVCDLSA-N 1 1 236.359 0.977 20 30 BCEDMO CC#CC[C@H](CO)[NH2+]Cc1cc2n(n1)CCC2 ZINC000641768074 362705115 /nfs/dbraw/zinc/70/51/15/362705115.db2.gz VRTNCFRWXRTNIU-LLVKDONJSA-N 1 1 233.315 0.693 20 30 BCEDMO C=CC[C@@H](CO)Nc1cc[nH+]c(N(C)C)n1 ZINC000309565016 347102871 /nfs/dbraw/zinc/10/28/71/347102871.db2.gz LZXAGGNHYHJYQF-VIFPVBQESA-N 1 1 222.292 0.892 20 30 BCEDMO C=C[C@H](C(=O)OC)N(C)C[C@@H]1CCC[N@H+]1C ZINC000301052034 346574657 /nfs/dbraw/zinc/57/46/57/346574657.db2.gz VJQPJOVJUWXRDZ-WDEREUQCSA-N 1 1 226.320 0.740 20 30 BCEDMO CC[N@H+]1CCN(c2cncc(C#N)n2)C[C@H]1C ZINC000401318430 346577623 /nfs/dbraw/zinc/57/76/23/346577623.db2.gz FFMYYDGDMHWLDE-SNVBAGLBSA-N 1 1 231.303 0.879 20 30 BCEDMO C[C@@H](C#N)C(=O)N(C)[C@H]1CCC[N@@H+](C)C1 ZINC000053246067 346729704 /nfs/dbraw/zinc/72/97/04/346729704.db2.gz ZOTSHQDMZYUIIF-UWVGGRQHSA-N 1 1 209.293 0.699 20 30 BCEDMO C[N@@H+](C[C@@H](O)CN1CC[C@@](F)(C#N)C1)C1CC1 ZINC000589261615 346682186 /nfs/dbraw/zinc/68/21/86/346682186.db2.gz CTYZDJFIJLKVRQ-VXGBXAGGSA-N 1 1 241.310 0.379 20 30 BCEDMO Cc1c[nH]nc1C[NH2+]C1CCN(CC#N)CC1 ZINC000589311417 346689994 /nfs/dbraw/zinc/68/99/94/346689994.db2.gz DSGUGJKYULTWAS-UHFFFAOYSA-N 1 1 233.319 0.796 20 30 BCEDMO C[N@H+]1CCC[C@@H]1CNC(=O)c1cccc(C#N)n1 ZINC000589335567 346692137 /nfs/dbraw/zinc/69/21/37/346692137.db2.gz OYSKFYWOAPDVED-LLVKDONJSA-N 1 1 244.298 0.777 20 30 BCEDMO C[C@H](C#N)C(=O)N(C)[C@@H]1CCC[N@@H+](C)C1 ZINC000053246066 346729320 /nfs/dbraw/zinc/72/93/20/346729320.db2.gz ZOTSHQDMZYUIIF-NXEZZACHSA-N 1 1 209.293 0.699 20 30 BCEDMO C[N@H+]1C[C@@H]2CCN(C(=O)CCCC#N)[C@@H]2C1 ZINC000590046963 346767828 /nfs/dbraw/zinc/76/78/28/346767828.db2.gz QAULENGIVLPYHE-WDEREUQCSA-N 1 1 221.304 0.843 20 30 BCEDMO COCC[N@@H+](C[C@H](C)CCC#N)[C@H](C)C(N)=O ZINC000589820462 346738554 /nfs/dbraw/zinc/73/85/54/346738554.db2.gz QRXBAMVTHWTJPG-GHMZBOCLSA-N 1 1 241.335 0.748 20 30 BCEDMO C[N@H+]1C[C@H]2CCN(C(=O)c3c[nH]c(C#N)c3)[C@@H]2C1 ZINC000589941345 346754398 /nfs/dbraw/zinc/75/43/98/346754398.db2.gz DVWYBSBICIIUNE-BXKDBHETSA-N 1 1 244.298 0.662 20 30 BCEDMO N#C[C@H]1CC[C@@H]([N@H+]2C[C@H](O)C[C@H](O)C2)C1 ZINC000590162471 346785166 /nfs/dbraw/zinc/78/51/66/346785166.db2.gz MBWYJXLOJSIAOF-ZRUFSTJUSA-N 1 1 210.277 0.106 20 30 BCEDMO N#C[C@@H]1CC[C@H]([N@H+]2C[C@H](O)C[C@H](O)C2)C1 ZINC000590162470 346785452 /nfs/dbraw/zinc/78/54/52/346785452.db2.gz MBWYJXLOJSIAOF-YTWAJWBKSA-N 1 1 210.277 0.106 20 30 BCEDMO C[C@H]1C[N@@H+](CCCCC#N)CCN1CCO ZINC000187706909 347263812 /nfs/dbraw/zinc/26/38/12/347263812.db2.gz GURNCWHKDZJCHZ-LBPRGKRZSA-N 1 1 225.336 0.679 20 30 BCEDMO C[C@H]1CN(CCCCC#N)CC[N@H+]1CCO ZINC000187706909 347263816 /nfs/dbraw/zinc/26/38/16/347263816.db2.gz GURNCWHKDZJCHZ-LBPRGKRZSA-N 1 1 225.336 0.679 20 30 BCEDMO CC1(C#N)CN(CC[N@H+]2C[C@H]3CC[C@@H](C2)O3)C1 ZINC000571414489 323143935 /nfs/dbraw/zinc/14/39/35/323143935.db2.gz PUJPFSHORUNXCS-TXEJJXNPSA-N 1 1 235.331 0.695 20 30 BCEDMO CC1(C#N)CN(CC[N@@H+]2C[C@H]3CC[C@@H](C2)O3)C1 ZINC000571414489 323143936 /nfs/dbraw/zinc/14/39/36/323143936.db2.gz PUJPFSHORUNXCS-TXEJJXNPSA-N 1 1 235.331 0.695 20 30 BCEDMO C=CCNC(=O)NC[C@@H]1C[N@H+]2CCC[C@H]2CO1 ZINC000368685362 347409779 /nfs/dbraw/zinc/40/97/79/347409779.db2.gz PARSXTDYBHDXKI-WDEREUQCSA-N 1 1 239.319 0.335 20 30 BCEDMO C[C@@H]1C[C@@H]1N1C[C@H]([NH2+]CCC#N)CC1=O ZINC000571432918 323144598 /nfs/dbraw/zinc/14/45/98/323144598.db2.gz JLSHMKWVFIDVEH-BBBLOLIVSA-N 1 1 207.277 0.499 20 30 BCEDMO C[C@H](C(=O)N1CC(C#N)C1)[NH+]1CCSCC1 ZINC000590488120 347382018 /nfs/dbraw/zinc/38/20/18/347382018.db2.gz GAIITRTWVGFRBO-SECBINFHSA-N 1 1 239.344 0.406 20 30 BCEDMO CC[N@@H+](CC(=O)N1CC(C#N)C1)C1CC1 ZINC000590488589 347382916 /nfs/dbraw/zinc/38/29/16/347382916.db2.gz UTDMWLMNHQXYIG-UHFFFAOYSA-N 1 1 207.277 0.453 20 30 BCEDMO C=CCOCC(=O)N(C)Cc1cnc[nH]1 ZINC000616924409 347454340 /nfs/dbraw/zinc/45/43/40/347454340.db2.gz IQVBPPRIBDQTMA-UHFFFAOYSA-N 1 1 209.249 0.571 20 30 BCEDMO CC[C@@H]1C[N@H+](C)CCN1C(=O)CSCC#N ZINC000590523112 347467265 /nfs/dbraw/zinc/46/72/65/347467265.db2.gz RZRBWMKFVJOWFP-SNVBAGLBSA-N 1 1 241.360 0.796 20 30 BCEDMO CC[C@@H]1C[N@@H+](C)CCN1C(=O)CSCC#N ZINC000590523112 347467266 /nfs/dbraw/zinc/46/72/66/347467266.db2.gz RZRBWMKFVJOWFP-SNVBAGLBSA-N 1 1 241.360 0.796 20 30 BCEDMO N#CCNC(=O)C[N@H+]1CCCC2(CC2)C1 ZINC000334248806 347554145 /nfs/dbraw/zinc/55/41/45/347554145.db2.gz RBCNPDBKVCVHEN-UHFFFAOYSA-N 1 1 207.277 0.502 20 30 BCEDMO CC[C@H]1C[N@@H+](C)CCN1C(=O)NC[C@@H](C)C#N ZINC000590936359 347592620 /nfs/dbraw/zinc/59/26/20/347592620.db2.gz XPLLMQPDPQKPGQ-QWRGUYRKSA-N 1 1 238.335 0.882 20 30 BCEDMO N#CCC[C@H](C#N)C[NH2+]C[C@@H](O)C(F)(F)F ZINC000592432102 347778296 /nfs/dbraw/zinc/77/82/96/347778296.db2.gz NTPLWTWUTAKPBA-HTQZYQBOSA-N 1 1 235.209 0.943 20 30 BCEDMO C[C@@]1(C(N)=O)CC[N@@H+](Cc2ccncc2C#N)C1 ZINC000592120918 347736869 /nfs/dbraw/zinc/73/68/69/347736869.db2.gz KDEZAKXTOJFPHN-CYBMUJFWSA-N 1 1 244.298 0.651 20 30 BCEDMO C[C@@H](C(=O)NC1CC1)[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000592147672 347740680 /nfs/dbraw/zinc/74/06/80/347740680.db2.gz NKTYFHGGIPQXLO-JOYOIKCWSA-N 1 1 237.303 0.004 20 30 BCEDMO C[C@@H](C(=O)NC1CC1)[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592147672 347740683 /nfs/dbraw/zinc/74/06/83/347740683.db2.gz NKTYFHGGIPQXLO-JOYOIKCWSA-N 1 1 237.303 0.004 20 30 BCEDMO N#CC[C@]1(O)CC[N@@H+](C[C@H](O)C(F)(F)F)C1 ZINC000592150879 347742074 /nfs/dbraw/zinc/74/20/74/347742074.db2.gz IIRRNHVBKKKLDO-YUMQZZPRSA-N 1 1 238.209 0.260 20 30 BCEDMO N#CC[C@]1(O)CC[N@H+](C[C@H](O)C(F)(F)F)C1 ZINC000592150879 347742079 /nfs/dbraw/zinc/74/20/79/347742079.db2.gz IIRRNHVBKKKLDO-YUMQZZPRSA-N 1 1 238.209 0.260 20 30 BCEDMO N#CC[C@]1(O)CC[N@H+]([C@H]2CCCOC2)C1 ZINC000592151052 347742738 /nfs/dbraw/zinc/74/27/38/347742738.db2.gz JSEPMIXTSSAWDF-QWRGUYRKSA-N 1 1 210.277 0.516 20 30 BCEDMO CCOCC[C@H](O)C[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592152791 347743461 /nfs/dbraw/zinc/74/34/61/347743461.db2.gz DEGIXQPUZCZVIA-NWDGAFQWSA-N 1 1 242.319 0.124 20 30 BCEDMO CSC[C@H](O)C[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592155147 347745317 /nfs/dbraw/zinc/74/53/17/347745317.db2.gz YSTBUWYSKZHRKS-NXEZZACHSA-N 1 1 230.333 0.061 20 30 BCEDMO COC(=O)[C@@H]1C[C@@H](O)C[N@@H+](CCCCC#N)C1 ZINC000592196995 347749802 /nfs/dbraw/zinc/74/98/02/347749802.db2.gz DKOUNOIPFZBTOY-GHMZBOCLSA-N 1 1 240.303 0.536 20 30 BCEDMO CCC#C[C@H](C)[N@H+]1C[C@H](O)C[C@H](C(=O)OC)C1 ZINC000592200920 347752786 /nfs/dbraw/zinc/75/27/86/347752786.db2.gz WUYOCERLPSMCKC-SDDRHHMPSA-N 1 1 239.315 0.644 20 30 BCEDMO C=C(CC)C[N@H+]1C[C@H](O)C[C@@H](C(=O)OC)C1 ZINC000592203309 347755119 /nfs/dbraw/zinc/75/51/19/347755119.db2.gz GHKAJEQDWQXOMC-GHMZBOCLSA-N 1 1 227.304 0.808 20 30 BCEDMO C=CCNC(=O)C[N@@H+](CC)CCSC ZINC000592204256 347755846 /nfs/dbraw/zinc/75/58/46/347755846.db2.gz SHVBJELGVLTPGQ-UHFFFAOYSA-N 1 1 216.350 0.974 20 30 BCEDMO CC[C@H](CO)[N@@H+](C)CCC(=O)N(C)CCC#N ZINC000345820724 365922235 /nfs/dbraw/zinc/92/22/35/365922235.db2.gz IVGXKWBKBFHRNP-LLVKDONJSA-N 1 1 241.335 0.451 20 30 BCEDMO C[C@@H]1[C@H](C(=O)NCC2(C#N)CC2)CC[N@H+]1C ZINC000592797384 347817160 /nfs/dbraw/zinc/81/71/60/347817160.db2.gz UXFGGRSZVNVSCM-NXEZZACHSA-N 1 1 221.304 0.747 20 30 BCEDMO N#CCCN1CCN(c2[nH]cc[nH+]2)CC1 ZINC000577289859 365918264 /nfs/dbraw/zinc/91/82/64/365918264.db2.gz QPQUQBIYJTVEKX-UHFFFAOYSA-N 1 1 205.265 0.445 20 30 BCEDMO N#CCCOCC[N@H+]1C[C@@H]2C[C@H]1C[S@]2=O ZINC000593099157 347856212 /nfs/dbraw/zinc/85/62/12/347856212.db2.gz HRKSJLFKRINNIL-AMJWSMQMSA-N 1 1 228.317 0.122 20 30 BCEDMO N#CCCOCC[N@@H+]1C[C@@H]2C[C@H]1C[S@]2=O ZINC000593099157 347856213 /nfs/dbraw/zinc/85/62/13/347856213.db2.gz HRKSJLFKRINNIL-AMJWSMQMSA-N 1 1 228.317 0.122 20 30 BCEDMO C[C@H](CCO)[N@@H+](C)CCC(=O)N(C)CCC#N ZINC000593107240 347859689 /nfs/dbraw/zinc/85/96/89/347859689.db2.gz BUEUKXLJJAVLCJ-LLVKDONJSA-N 1 1 241.335 0.451 20 30 BCEDMO CCN(CCC#N)C(=O)C[N@@H+](C)[C@@H](C)CCO ZINC000593110383 347861182 /nfs/dbraw/zinc/86/11/82/347861182.db2.gz WIVUAYNOYMAJGB-NSHDSACASA-N 1 1 241.335 0.451 20 30 BCEDMO CC[C@@H](C#N)C(=O)NCC[N@H+]1CC[C@@H](C)C1 ZINC000593499463 347906645 /nfs/dbraw/zinc/90/66/45/347906645.db2.gz SFOGGTCMQFLWPG-MNOVXSKESA-N 1 1 223.320 0.994 20 30 BCEDMO C[C@H](O)C[N@@H+](C)Cc1ccc(C#N)cn1 ZINC000593959952 347971789 /nfs/dbraw/zinc/97/17/89/347971789.db2.gz VOOCQQLMNUUEBU-VIFPVBQESA-N 1 1 205.261 0.766 20 30 BCEDMO C[C@@H](C#N)CNC(=O)C[N@H+]1CC[C@H](C)C1 ZINC000577409308 365948364 /nfs/dbraw/zinc/94/83/64/365948364.db2.gz UYGIBSHRTMGTAC-UWVGGRQHSA-N 1 1 209.293 0.604 20 30 BCEDMO CC[N@@H+](C)C[C@H](O)CN1CC[C@@](F)(C#N)C1 ZINC000593973157 347985806 /nfs/dbraw/zinc/98/58/06/347985806.db2.gz MEPNEXNWRHRVHG-WDEREUQCSA-N 1 1 229.299 0.237 20 30 BCEDMO C#CCNC(=O)[C@H](C)[N@H+]1CC[C@@H](CCCO)C1 ZINC000491793358 490119785 /nfs/dbraw/zinc/11/97/85/490119785.db2.gz KNNZDLDUMMJZDK-NWDGAFQWSA-N 1 1 238.331 0.219 20 30 BCEDMO N#CCC(=O)N1C[C@@H]2C[N@H+]3CCCC[C@@H]3[C@H]2C1 ZINC000368924249 348084897 /nfs/dbraw/zinc/08/48/97/348084897.db2.gz JFWKNAQSMOTYOW-SDDRHHMPSA-N 1 1 233.315 0.843 20 30 BCEDMO N#CCC(=O)N1C[C@@H]2C[N@H+]3CCCC[C@@H]3[C@@H]2C1 ZINC000368924248 348084956 /nfs/dbraw/zinc/08/49/56/348084956.db2.gz JFWKNAQSMOTYOW-QJPTWQEYSA-N 1 1 233.315 0.843 20 30 BCEDMO N#CCC[N@@H+](CC1CC1)C[C@H]1CNC(=O)C1 ZINC000595336022 348220707 /nfs/dbraw/zinc/22/07/07/348220707.db2.gz YZIGYLCCBVFAFK-LLVKDONJSA-N 1 1 221.304 0.748 20 30 BCEDMO C[C@@H](C#N)C[N@@H+](C[C@H]1CNC(=O)C1)C1CC1 ZINC000595390025 348243724 /nfs/dbraw/zinc/24/37/24/348243724.db2.gz SLORVCBXWFHFSE-VHSXEESVSA-N 1 1 221.304 0.747 20 30 BCEDMO N#Cc1ccc(CC[N@H+]2CCOC[C@H]2CO)cc1 ZINC000595465353 348257771 /nfs/dbraw/zinc/25/77/71/348257771.db2.gz MCIPIZYKPRFABD-CQSZACIVSA-N 1 1 246.310 0.794 20 30 BCEDMO N#Cc1ccc(CC[N@@H+]2CCOC[C@H]2CO)cc1 ZINC000595465353 348257774 /nfs/dbraw/zinc/25/77/74/348257774.db2.gz MCIPIZYKPRFABD-CQSZACIVSA-N 1 1 246.310 0.794 20 30 BCEDMO CO[C@H](C[N@H+](C)CCC#N)[C@@H]1CCOC1 ZINC000595347314 348236197 /nfs/dbraw/zinc/23/61/97/348236197.db2.gz SGOYBQOJIDLWFB-GHMZBOCLSA-N 1 1 212.293 0.883 20 30 BCEDMO CO[C@H](C[N@@H+](C)CCC#N)[C@@H]1CCOC1 ZINC000595347314 348236198 /nfs/dbraw/zinc/23/61/98/348236198.db2.gz SGOYBQOJIDLWFB-GHMZBOCLSA-N 1 1 212.293 0.883 20 30 BCEDMO COC(=O)[C@](C)(O)C[N@H+]1CCC[C@H](CC#N)C1 ZINC000595623945 348292296 /nfs/dbraw/zinc/29/22/96/348292296.db2.gz ZHKPIFCNHDATST-ZYHUDNBSSA-N 1 1 240.303 0.536 20 30 BCEDMO C[C@@H]1C[N@@H+](CCO)CCN1CCCC#N ZINC000595522854 348270003 /nfs/dbraw/zinc/27/00/03/348270003.db2.gz OWOWXCBJPIAQAB-LLVKDONJSA-N 1 1 211.309 0.289 20 30 BCEDMO CC[C@@H](CC#N)NC[C@H](O)C[N@@H+](C)C(C)C ZINC000595529092 348272628 /nfs/dbraw/zinc/27/26/28/348272628.db2.gz HISWSTZUAPBXBA-RYUDHWBXSA-N 1 1 227.352 0.969 20 30 BCEDMO COC(=O)[C@H]1CN(CCCC#N)CC[N@@H+](C)C1 ZINC000595533568 348275081 /nfs/dbraw/zinc/27/50/81/348275081.db2.gz BIMIMFBROUXYQB-LLVKDONJSA-N 1 1 239.319 0.327 20 30 BCEDMO COC(=O)[C@@H]1CN(C)CC[N@H+](CCCC#N)C1 ZINC000595533568 348275083 /nfs/dbraw/zinc/27/50/83/348275083.db2.gz BIMIMFBROUXYQB-LLVKDONJSA-N 1 1 239.319 0.327 20 30 BCEDMO COC(=O)[C@@H]1CN(C)CC[N@@H+](CCCC#N)C1 ZINC000595533568 348275084 /nfs/dbraw/zinc/27/50/84/348275084.db2.gz BIMIMFBROUXYQB-LLVKDONJSA-N 1 1 239.319 0.327 20 30 BCEDMO CN(C)C(=O)[C@H]1CC[N@@H+](CCCC#N)C1 ZINC000595541849 348277069 /nfs/dbraw/zinc/27/70/69/348277069.db2.gz DAWOJOBILAGINM-JTQLQIEISA-N 1 1 209.293 0.700 20 30 BCEDMO CN(CCOCCC#N)Cc1cnc[nH]1 ZINC000595593300 348278910 /nfs/dbraw/zinc/27/89/10/348278910.db2.gz UNGHLPABOQHGHG-UHFFFAOYSA-N 1 1 208.265 0.772 20 30 BCEDMO Cc1cc(C[N@@H+]2CC[C@](O)(CC#N)C2)nc(C)n1 ZINC000595561247 348281096 /nfs/dbraw/zinc/28/10/96/348281096.db2.gz CZGRVMVUJWMMOT-CYBMUJFWSA-N 1 1 246.314 0.944 20 30 BCEDMO Cc1cc(C[N@H+]2CC[C@](O)(CC#N)C2)nc(C)n1 ZINC000595561247 348281097 /nfs/dbraw/zinc/28/10/97/348281097.db2.gz CZGRVMVUJWMMOT-CYBMUJFWSA-N 1 1 246.314 0.944 20 30 BCEDMO N#CC[C@@]1(O)CC[N@H+](CCO[C@H]2CC2(F)F)C1 ZINC000595560543 348281323 /nfs/dbraw/zinc/28/13/23/348281323.db2.gz YXSQFMMSRHOQKC-VHSXEESVSA-N 1 1 246.257 0.761 20 30 BCEDMO N#CC[C@@]1(O)CC[N@@H+](CCO[C@H]2CC2(F)F)C1 ZINC000595560543 348281326 /nfs/dbraw/zinc/28/13/26/348281326.db2.gz YXSQFMMSRHOQKC-VHSXEESVSA-N 1 1 246.257 0.761 20 30 BCEDMO N#Cc1sccc1N1CC[NH+](CCO)CC1 ZINC000595630991 348293139 /nfs/dbraw/zinc/29/31/39/348293139.db2.gz OINKPANGVOSLHK-UHFFFAOYSA-N 1 1 237.328 0.734 20 30 BCEDMO N#CC1(C[N@H+]2CC[C@@H](Cn3ccnn3)C2)CC1 ZINC000595607235 348287147 /nfs/dbraw/zinc/28/71/47/348287147.db2.gz JNZBTHNFYARFQK-LLVKDONJSA-N 1 1 231.303 0.904 20 30 BCEDMO N#CC[C@@H]1CCC[N@H+]([C@H]2CCCNC2=O)C1 ZINC000595621445 348290694 /nfs/dbraw/zinc/29/06/94/348290694.db2.gz VARJGIKMWZYKJM-QWRGUYRKSA-N 1 1 221.304 0.891 20 30 BCEDMO CC#CCN1C[C@@H](C)[N@@H+](CCO)C[C@H]1C ZINC000419319279 192121261 /nfs/dbraw/zinc/12/12/61/192121261.db2.gz CKWGNTTVUPMXCM-VXGBXAGGSA-N 1 1 210.321 0.397 20 30 BCEDMO C=C[C@@H](C(=O)OC)[N@@H+]1C[C@@H]2CC[C@H](O)C[C@@H]2C1 ZINC000595636855 348302877 /nfs/dbraw/zinc/30/28/77/348302877.db2.gz UEYHFEYLAWJFLE-USZNOCQGSA-N 1 1 239.315 0.807 20 30 BCEDMO C=C[C@@H](C(=O)OC)[N@H+]1C[C@@H]2CC[C@H](O)C[C@@H]2C1 ZINC000595636855 348302878 /nfs/dbraw/zinc/30/28/78/348302878.db2.gz UEYHFEYLAWJFLE-USZNOCQGSA-N 1 1 239.315 0.807 20 30 BCEDMO C=CC[N@@H+](C[C@@](C)(O)C(=O)OC)[C@H](C)COC ZINC000595639832 348303698 /nfs/dbraw/zinc/30/36/98/348303698.db2.gz XGCJNRDMTLFMKI-ZYHUDNBSSA-N 1 1 245.319 0.433 20 30 BCEDMO C=C(C)C[N@@H+]1C[C@H](C)N(CCO)C[C@H]1C ZINC000419325726 192122089 /nfs/dbraw/zinc/12/20/89/192122089.db2.gz LMSSAQCLUDDGQQ-NWDGAFQWSA-N 1 1 212.337 0.949 20 30 BCEDMO C=C(C)CN1C[C@H](C)[N@@H+](CCO)C[C@H]1C ZINC000419325726 192122091 /nfs/dbraw/zinc/12/20/91/192122091.db2.gz LMSSAQCLUDDGQQ-NWDGAFQWSA-N 1 1 212.337 0.949 20 30 BCEDMO C[C@@H](CO)[C@H]1CCCC[N@H+]1CC(=O)NCC#N ZINC000595670781 348309488 /nfs/dbraw/zinc/30/94/88/348309488.db2.gz CTARGEQWBUKUSF-WDEREUQCSA-N 1 1 239.319 0.109 20 30 BCEDMO C=C[C@H](C(=O)OC)[NH+]1C[C@H](C)C(O)[C@@H](C)C1 ZINC000595732916 348318446 /nfs/dbraw/zinc/31/84/46/348318446.db2.gz PYIJNJJHRZSHHW-LPEHRKFASA-N 1 1 227.304 0.663 20 30 BCEDMO N#CC1(NC(=O)C[N@H+]2CC[C@H]3C[C@H]3C2)CCC1 ZINC000595809106 348349528 /nfs/dbraw/zinc/34/95/28/348349528.db2.gz GKSBXPJHBCWHTB-QWRGUYRKSA-N 1 1 233.315 0.891 20 30 BCEDMO C=CCC[C@@H](O)C[N@H+](C)C[C@H](C)C(=O)NC ZINC000268461570 166296743 /nfs/dbraw/zinc/29/67/43/166296743.db2.gz KOIMCIMXNPRRQD-WDEREUQCSA-N 1 1 228.336 0.627 20 30 BCEDMO C=C[C@H](C(=O)OC)[N@@H+]1C[C@@H]2COC[C@]2(C)C1 ZINC000595759372 348331684 /nfs/dbraw/zinc/33/16/84/348331684.db2.gz OXNGOWRHMHMLFU-FOGDFJRCSA-N 1 1 225.288 0.682 20 30 BCEDMO C=C[C@H](C(=O)OC)[N@H+]1C[C@@H]2COC[C@]2(C)C1 ZINC000595759372 348331686 /nfs/dbraw/zinc/33/16/86/348331686.db2.gz OXNGOWRHMHMLFU-FOGDFJRCSA-N 1 1 225.288 0.682 20 30 BCEDMO C=C[C@H](C(=O)OC)[N@@H+]1C[C@H]2COC[C@@]2(C)C1 ZINC000595759373 348331736 /nfs/dbraw/zinc/33/17/36/348331736.db2.gz OXNGOWRHMHMLFU-HOSYDEDBSA-N 1 1 225.288 0.682 20 30 BCEDMO C=C[C@H](C(=O)OC)[N@H+]1C[C@H]2COC[C@@]2(C)C1 ZINC000595759373 348331740 /nfs/dbraw/zinc/33/17/40/348331740.db2.gz OXNGOWRHMHMLFU-HOSYDEDBSA-N 1 1 225.288 0.682 20 30 BCEDMO C=C[C@H](C(=O)OC)[N@@H+]1C[C@@H]2COC[C@@]2(C)C1 ZINC000595759371 348331749 /nfs/dbraw/zinc/33/17/49/348331749.db2.gz OXNGOWRHMHMLFU-CKYFFXLPSA-N 1 1 225.288 0.682 20 30 BCEDMO C=C[C@H](C(=O)OC)[N@H+]1C[C@@H]2COC[C@@]2(C)C1 ZINC000595759371 348331751 /nfs/dbraw/zinc/33/17/51/348331751.db2.gz OXNGOWRHMHMLFU-CKYFFXLPSA-N 1 1 225.288 0.682 20 30 BCEDMO C[C@]12COC[C@@H]1C[N@@H+](CCOCCC#N)C2 ZINC000595760584 348332793 /nfs/dbraw/zinc/33/27/93/348332793.db2.gz UEFSUAGBMDNVTK-RYUDHWBXSA-N 1 1 224.304 0.885 20 30 BCEDMO N#Cc1cc(C[N@@H+]2CC[C@@]3(O)C[C@H]3C2)ccn1 ZINC000595760222 348332839 /nfs/dbraw/zinc/33/28/39/348332839.db2.gz ZNKBRPQMLYUYEM-WCQYABFASA-N 1 1 229.283 0.910 20 30 BCEDMO N#Cc1cc(C[N@H+]2CC[C@@]3(O)C[C@H]3C2)ccn1 ZINC000595760222 348332841 /nfs/dbraw/zinc/33/28/41/348332841.db2.gz ZNKBRPQMLYUYEM-WCQYABFASA-N 1 1 229.283 0.910 20 30 BCEDMO C[C@H](CCC#N)[N@@H+]1CCC(=O)N(C)CC1 ZINC000595771703 348336316 /nfs/dbraw/zinc/33/63/16/348336316.db2.gz DNZNOAWXKIRCNW-SNVBAGLBSA-N 1 1 209.293 0.843 20 30 BCEDMO C[C@]1(C#N)CC[N@H+](C[C@H](O)Cn2cccn2)C1 ZINC000595840027 348373342 /nfs/dbraw/zinc/37/33/42/348373342.db2.gz NSEOYFNPMXUYMA-NWDGAFQWSA-N 1 1 234.303 0.480 20 30 BCEDMO C[C@]1(C#N)CC[N@@H+](C[C@H](O)Cn2cccn2)C1 ZINC000595840027 348373344 /nfs/dbraw/zinc/37/33/44/348373344.db2.gz NSEOYFNPMXUYMA-NWDGAFQWSA-N 1 1 234.303 0.480 20 30 BCEDMO COC[C@@H](C[N@@H+]1CC[C@](C)(C#N)C1)OC ZINC000595840792 348375109 /nfs/dbraw/zinc/37/51/09/348375109.db2.gz FMOHGHOOITVIKD-GHMZBOCLSA-N 1 1 212.293 0.883 20 30 BCEDMO COC[C@@H](C[N@H+]1CC[C@](C)(C#N)C1)OC ZINC000595840792 348375111 /nfs/dbraw/zinc/37/51/11/348375111.db2.gz FMOHGHOOITVIKD-GHMZBOCLSA-N 1 1 212.293 0.883 20 30 BCEDMO C[C@@]1(C#N)CC[N@@H+](CC[C@H]2CCNC2=O)C1 ZINC000595842219 348378152 /nfs/dbraw/zinc/37/81/52/348378152.db2.gz QASIPDFVANSCOQ-PWSUYJOCSA-N 1 1 221.304 0.748 20 30 BCEDMO C[C@H](CN1CCOCC1)[N@@H+]1CC[C@](C)(C#N)C1 ZINC000595842883 348379081 /nfs/dbraw/zinc/37/90/81/348379081.db2.gz 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C=CC[N@H+](C)CCCNS(=O)(=O)CC ZINC000121291284 324008540 /nfs/dbraw/zinc/00/85/40/324008540.db2.gz MPXIXZZVUWWJAE-UHFFFAOYSA-N 1 1 220.338 0.434 20 30 BCEDMO CCC[C@]1(CO)CCC[N@H+]1CC(=O)NCC#N ZINC000331282465 353234163 /nfs/dbraw/zinc/23/41/63/353234163.db2.gz DCPWRVIRXPSBJO-GFCCVEGCSA-N 1 1 239.319 0.253 20 30 BCEDMO CC[N@@H+](CCCCC#N)[C@@H]1CCNC1=O ZINC000331280595 353234323 /nfs/dbraw/zinc/23/43/23/353234323.db2.gz FJJDTIKAXKBZKC-SNVBAGLBSA-N 1 1 209.293 0.891 20 30 BCEDMO CC[N@H+]1CCC[C@@H](NC(=O)N(C)CCCO)C1 ZINC000331260555 353238586 /nfs/dbraw/zinc/23/85/86/353238586.db2.gz BAZCSYKOUDSQND-LLVKDONJSA-N 1 1 243.351 0.699 20 30 BCEDMO C[C@@H](CNC(=O)NCCF)C[NH+]1CCOCC1 ZINC000331251167 353238039 /nfs/dbraw/zinc/23/80/39/353238039.db2.gz XDJNGWFWLKFYDU-JTQLQIEISA-N 1 1 247.314 0.428 20 30 BCEDMO C=C[C@@](C)(O)CC(=O)NC[C@H]1CCC[N@@H+]1CC ZINC000331163003 353224190 /nfs/dbraw/zinc/22/41/90/353224190.db2.gz GQGKOHYHYMADHQ-DGCLKSJQSA-N 1 1 240.347 0.914 20 30 BCEDMO 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20 30 BCEDMO CC#CC(=O)N[C@H](C)C1=CC[N@@H+](C)CC1 ZINC000283785833 353504757 /nfs/dbraw/zinc/50/47/57/353504757.db2.gz OIIOTTZXHWSITJ-SNVBAGLBSA-N 1 1 206.289 0.776 20 30 BCEDMO C#CC(C)(C)[N@H+](C)CCC(=O)NCC(=O)OC ZINC000286093103 353557020 /nfs/dbraw/zinc/55/70/20/353557020.db2.gz KSJJIJFUGSIQKP-UHFFFAOYSA-N 1 1 240.303 0.009 20 30 BCEDMO C=CCC[N@H+]1CCC[C@]2(C1)NC(=O)NC2=O ZINC000192636350 353564945 /nfs/dbraw/zinc/56/49/45/353564945.db2.gz PTSUXTJOBIUWEU-LLVKDONJSA-N 1 1 223.276 0.237 20 30 BCEDMO CC[C@@H](C#N)NC(=O)C[N@@H+](C)[C@@H]1CCSC1 ZINC000165785420 353701160 /nfs/dbraw/zinc/70/11/60/353701160.db2.gz MXVHNSLCPWYMNU-VHSXEESVSA-N 1 1 241.360 0.842 20 30 BCEDMO C=CCNC(=O)C[N@@H+]1CC[C@@H](n2cccn2)C1 ZINC000292001200 353703853 /nfs/dbraw/zinc/70/38/53/353703853.db2.gz XJKXTHRYPJEPDJ-LLVKDONJSA-N 1 1 234.303 0.432 20 30 BCEDMO C=CCNC(=O)C[N@H+]1CC[C@@H](n2cccn2)C1 ZINC000292001200 353703854 /nfs/dbraw/zinc/70/38/54/353703854.db2.gz XJKXTHRYPJEPDJ-LLVKDONJSA-N 1 1 234.303 0.432 20 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20 30 BCEDMO C=CCCC(=O)N1C[C@@H](C)[N@H+](CCO)C[C@H]1C ZINC000416300235 386264478 /nfs/dbraw/zinc/26/44/78/386264478.db2.gz SYWAOYGOUZIMGC-VXGBXAGGSA-N 1 1 240.347 0.866 20 30 BCEDMO C[C@@H](CO)[N@@H+](CC(=O)NCC#N)C1CCCC1 ZINC000347235504 386275550 /nfs/dbraw/zinc/27/55/50/386275550.db2.gz RXACLSSQKUBTMA-JTQLQIEISA-N 1 1 239.319 0.252 20 30 BCEDMO C=C(C)C[N@H+](C)[C@@H](C)C(=O)NC(=O)NCC ZINC000181300473 386346396 /nfs/dbraw/zinc/34/63/96/386346396.db2.gz IUYXMNJFLUPHEB-VIFPVBQESA-N 1 1 227.308 0.729 20 30 BCEDMO C#CC[N@H+](C)CCCNC(=O)NCCC ZINC000328175877 386437456 /nfs/dbraw/zinc/43/74/56/386437456.db2.gz LSVUKWCXQOLGCP-UHFFFAOYSA-N 1 1 211.309 0.651 20 30 BCEDMO C=CCOCC(=O)NC[C@@H]1CCC[N@H+](C)C1 ZINC000519427501 386448220 /nfs/dbraw/zinc/44/82/20/386448220.db2.gz KDEDBCPXFFWIQC-NSHDSACASA-N 1 1 226.320 0.647 20 30 BCEDMO N#CCCNC(=O)N[C@H]1CC[N@H+](C2CC2)C1 ZINC000408367895 386393646 /nfs/dbraw/zinc/39/36/46/386393646.db2.gz ZMMZTHBWBWYLPG-VIFPVBQESA-N 1 1 222.292 0.436 20 30 BCEDMO 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248.282 0.104 20 30 BCEDMO C[C@H](C#N)CN(C)C[C@@H](O)C[N@@H+](C)C1CC1 ZINC000336647106 386643248 /nfs/dbraw/zinc/64/32/48/386643248.db2.gz FFVLDRKKBSUALC-ZYHUDNBSSA-N 1 1 225.336 0.533 20 30 BCEDMO N#CCC(=O)N1CCC[N@H+]2CCC[C@H]2C1 ZINC000062942954 386647387 /nfs/dbraw/zinc/64/73/87/386647387.db2.gz GXYDBSCLFZDLBC-JTQLQIEISA-N 1 1 207.277 0.597 20 30 BCEDMO N#CCSCCC[N@@H+]1CCO[C@@H](CO)C1 ZINC000330363861 386673535 /nfs/dbraw/zinc/67/35/35/386673535.db2.gz WOGUYSDPGSKQPT-SNVBAGLBSA-N 1 1 230.333 0.326 20 30 BCEDMO N#CCSCCC[N@H+]1CCO[C@@H](CO)C1 ZINC000330363861 386673539 /nfs/dbraw/zinc/67/35/39/386673539.db2.gz WOGUYSDPGSKQPT-SNVBAGLBSA-N 1 1 230.333 0.326 20 30 BCEDMO C#CC[N@@H+](C)CCCNC(=O)c1ccc(C#N)[nH]1 ZINC000293981724 386674052 /nfs/dbraw/zinc/67/40/52/386674052.db2.gz MZXUXOAGVCBXPG-UHFFFAOYSA-N 1 1 244.298 0.571 20 30 BCEDMO N#CCSCCC[N@@H+]1CCO[C@H](CO)C1 ZINC000330363860 386675679 /nfs/dbraw/zinc/67/56/79/386675679.db2.gz WOGUYSDPGSKQPT-JTQLQIEISA-N 1 1 230.333 0.326 20 30 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C=CCOCC(=O)N1CC[N@H+](C)[C@@H](C)C1 ZINC000748351368 585191703 /nfs/dbraw/zinc/19/17/03/585191703.db2.gz KSKWELZCTXOUCW-JTQLQIEISA-N 1 1 212.293 0.352 20 30 BCEDMO C#CC[N@H+]1CCC[C@H]1C(=O)NCCn1cccc1 ZINC000748366744 585191883 /nfs/dbraw/zinc/19/18/83/585191883.db2.gz IBXCSTMFIHMJMJ-ZDUSSCGKSA-N 1 1 245.326 0.702 20 30 BCEDMO C#CC[N@@H+]1CCC[C@H]1C(=O)NCCn1cccc1 ZINC000748366744 585191884 /nfs/dbraw/zinc/19/18/84/585191884.db2.gz IBXCSTMFIHMJMJ-ZDUSSCGKSA-N 1 1 245.326 0.702 20 30 BCEDMO NC(=[NH2+])NN=Cc1cc(F)c(O)c(F)c1 ZINC000749853685 585207657 /nfs/dbraw/zinc/20/76/57/585207657.db2.gz SWXOPZXTJQVSRT-UHFFFAOYSA-N 1 1 214.175 0.487 20 30 BCEDMO N#CCN(C(=O)CC[NH+]1CCOCC1)C1CC1 ZINC000751361697 585227463 /nfs/dbraw/zinc/22/74/63/585227463.db2.gz AIEGCQDJBYNHBI-UHFFFAOYSA-N 1 1 237.303 0.223 20 30 BCEDMO C#CCNC(=O)C[N@@H+]1CCC[C@@H]1c1ccccn1 ZINC000751479589 585231374 /nfs/dbraw/zinc/23/13/74/585231374.db2.gz SNHRGAHQNVSTSG-CYBMUJFWSA-N 1 1 243.310 0.968 20 30 BCEDMO 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585471062 /nfs/dbraw/zinc/47/10/62/585471062.db2.gz KEXHSCXHZSXJGO-NSHDSACASA-N 1 1 235.331 0.888 20 30 BCEDMO C=CCNC(=S)NN=C1CC[N@H+]2CCC[C@H]12 ZINC000765552905 585489695 /nfs/dbraw/zinc/48/96/95/585489695.db2.gz GKGVZZUVQGBJJP-SNVBAGLBSA-N 1 1 238.360 0.861 20 30 BCEDMO C#CC[N@H+]1CCC[C@H]1C(=O)NCc1ccn(C)n1 ZINC000765913085 585493694 /nfs/dbraw/zinc/49/36/94/585493694.db2.gz RKGKASWBRYYHAH-LBPRGKRZSA-N 1 1 246.314 0.134 20 30 BCEDMO C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1ccn(C)n1 ZINC000765913085 585493695 /nfs/dbraw/zinc/49/36/95/585493695.db2.gz RKGKASWBRYYHAH-LBPRGKRZSA-N 1 1 246.314 0.134 20 30 BCEDMO C#CCNC(=O)CN1C[C@@H](C)[N@@H+](CC)C[C@H]1C ZINC000766254324 585499412 /nfs/dbraw/zinc/49/94/12/585499412.db2.gz OROQCERKUPQOPK-VXGBXAGGSA-N 1 1 237.347 0.150 20 30 BCEDMO C#CCCC[N@H+](CCO)CCN1CCOCC1 ZINC000766902383 585510082 /nfs/dbraw/zinc/51/00/82/585510082.db2.gz HRVORUYILVUDHT-UHFFFAOYSA-N 1 1 240.347 0.026 20 30 BCEDMO C#CCCC[N@H+]1CCn2c(C)nnc2C1 ZINC000766899935 585510448 /nfs/dbraw/zinc/51/04/48/585510448.db2.gz ZQGLRZWWGSWYAY-UHFFFAOYSA-N 1 1 204.277 0.816 20 30 BCEDMO C#CCCC[N@@H+]1CCC[C@@H]1CS(=O)(=O)NC ZINC000766915275 585511404 /nfs/dbraw/zinc/51/14/04/585511404.db2.gz BRTVHRCAZUALTE-LLVKDONJSA-N 1 1 244.360 0.413 20 30 BCEDMO C#CC[N@H+]1CCC[C@H]1C(=O)NCCCF ZINC000768327455 585535878 /nfs/dbraw/zinc/53/58/78/585535878.db2.gz HDFSDHYWZZRAKM-JTQLQIEISA-N 1 1 212.268 0.560 20 30 BCEDMO C#CC[N@@H+]1CCC[C@H]1C(=O)NCCCF ZINC000768327455 585535879 /nfs/dbraw/zinc/53/58/79/585535879.db2.gz HDFSDHYWZZRAKM-JTQLQIEISA-N 1 1 212.268 0.560 20 30 BCEDMO CN1C(=O)CN(N=C2CCC[N@@H+](C)CC2)C1=O ZINC000768380392 585537352 /nfs/dbraw/zinc/53/73/52/585537352.db2.gz REXOCVFMGGVBNO-UHFFFAOYSA-N 1 1 238.291 0.352 20 30 BCEDMO C#CCCNC(=O)N[C@@H](C)[C@@H]1C[N@H+](C)CCO1 ZINC000770015089 585569368 /nfs/dbraw/zinc/56/93/68/585569368.db2.gz HMGXMIZPZUBCBK-QWRGUYRKSA-N 1 1 239.319 0.028 20 30 BCEDMO C#CCCNC(=O)N[C@@H](C)[C@@H]1C[N@@H+](C)CCO1 ZINC000770015089 585569369 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BCEDMO C#CCN1CC[N@H+](CCOC)CC1(C)C ZINC000844431171 588192268 /nfs/dbraw/zinc/19/22/68/588192268.db2.gz AUNDFXMBOWIOQF-UHFFFAOYSA-N 1 1 210.321 0.662 20 30 BCEDMO C[C@@H](C#N)OCC[N@@H+]1C[C@@H]2C[C@H]1C[S@@]2=O ZINC000844433649 588192301 /nfs/dbraw/zinc/19/23/01/588192301.db2.gz PBVBZRJRAMDRGE-WSHGPQCASA-N 1 1 228.317 0.120 20 30 BCEDMO C[C@@H](C#N)OCC[N@H+]1C[C@@H]2C[C@H]1C[S@@]2=O ZINC000844433649 588192302 /nfs/dbraw/zinc/19/23/02/588192302.db2.gz PBVBZRJRAMDRGE-WSHGPQCASA-N 1 1 228.317 0.120 20 30 BCEDMO C#CCNC(=O)CC[N@@H+]1C[C@H]2[C@@H](C1)C2(F)F ZINC000844464057 588197249 /nfs/dbraw/zinc/19/72/49/588197249.db2.gz VQVAFEUBXXSKPM-DTORHVGOSA-N 1 1 228.242 0.323 20 30 BCEDMO CCCC(N)=[NH+]OCC(=O)NC1CCOCC1 ZINC000105605862 588216136 /nfs/dbraw/zinc/21/61/36/588216136.db2.gz NRUYFKWLJXAHRC-UHFFFAOYSA-N 1 1 243.307 0.371 20 30 BCEDMO C=C(C)CONC(=O)NCC[N@H+](C)CCOC ZINC000845595545 588234649 /nfs/dbraw/zinc/23/46/49/588234649.db2.gz INTSKOBOQTWCND-UHFFFAOYSA-N 1 1 245.323 0.372 20 30 BCEDMO C=C[C@@H](C)ONC(=O)N1CC[NH+](C)CC1 ZINC000845638251 588239268 /nfs/dbraw/zinc/23/92/68/588239268.db2.gz DROHJEFCPBPFCO-SECBINFHSA-N 1 1 213.281 0.450 20 30 BCEDMO C=C[C@H](C)ONC(=O)NC[C@H]1CCC[N@H+]1C ZINC000845642174 588239543 /nfs/dbraw/zinc/23/95/43/588239543.db2.gz OEOKTOMMUCDFRQ-VHSXEESVSA-N 1 1 227.308 0.886 20 30 BCEDMO C#C[C@@H](C)[N@H+](C)C[C@H]1CN(CC)C(=O)O1 ZINC000846880087 588293062 /nfs/dbraw/zinc/29/30/62/588293062.db2.gz SNQUEASAZRAHMN-ZJUUUORDSA-N 1 1 210.277 0.781 20 30 BCEDMO C#CC[N@@H+](C[C@@H]1CN(CC)C(=O)O1)C1CC1 ZINC000846855720 588293344 /nfs/dbraw/zinc/29/33/44/588293344.db2.gz JKRGUCDYWPYJPU-NSHDSACASA-N 1 1 222.288 0.925 20 30 BCEDMO C#CC[N@H+](C[C@@H]1CN(CC)C(=O)O1)C1CC1 ZINC000846855720 588293345 /nfs/dbraw/zinc/29/33/45/588293345.db2.gz JKRGUCDYWPYJPU-NSHDSACASA-N 1 1 222.288 0.925 20 30 BCEDMO C=CC[N@H+](CCOC)C[C@@H]1CN(CC)C(=O)O1 ZINC000846874271 588294038 /nfs/dbraw/zinc/29/40/38/588294038.db2.gz YAIWBCSPMOOCSH-LLVKDONJSA-N 1 1 242.319 0.962 20 30 BCEDMO C[C@@H](C#N)OCC[N@@H+](C)[C@@H]1CCC(=O)N(C)C1 ZINC000846921181 588296701 /nfs/dbraw/zinc/29/67/01/588296701.db2.gz OGEHIVBMIXHILD-WDEREUQCSA-N 1 1 239.319 0.468 20 30 BCEDMO CC[C@@H](CC#N)[NH2+]CC(=O)N1CCO[C@H](C)C1 ZINC000846994329 588300861 /nfs/dbraw/zinc/30/08/61/588300861.db2.gz PZXVCHDZJHDJIS-MNOVXSKESA-N 1 1 239.319 0.516 20 30 BCEDMO C#C[C@@H]1CCC[N@H+](CCOCCOC)C1 ZINC000847018603 588301760 /nfs/dbraw/zinc/30/17/60/588301760.db2.gz LUHNEKJIQBCHKG-GFCCVEGCSA-N 1 1 211.305 0.995 20 30 BCEDMO C#C[C@H]1CCC[N@H+](CCOCCOC)C1 ZINC000847018604 588302044 /nfs/dbraw/zinc/30/20/44/588302044.db2.gz LUHNEKJIQBCHKG-LBPRGKRZSA-N 1 1 211.305 0.995 20 30 BCEDMO C#C[C@@H]1CCC[N@@H+](C[C@@H]2COCCO2)C1 ZINC000847018758 588302126 /nfs/dbraw/zinc/30/21/26/588302126.db2.gz MMLFSEIFKMUPPG-VXGBXAGGSA-N 1 1 209.289 0.747 20 30 BCEDMO C#C[C@@H]1CCC[N@H+]([C@H]2CCC(=O)NC2=O)C1 ZINC000847021911 588302764 /nfs/dbraw/zinc/30/27/64/588302764.db2.gz QKGAOYFWKRFEIS-ZJUUUORDSA-N 1 1 220.272 0.137 20 30 BCEDMO C#C[C@H]1CCC[N@H+](CC(=O)NCCOCC)C1 ZINC000847024513 588303966 /nfs/dbraw/zinc/30/39/66/588303966.db2.gz JQYNBZNJBDXKHP-LBPRGKRZSA-N 1 1 238.331 0.484 20 30 BCEDMO C#CCSCCNC(=O)C[N@@H+]1CC[C@H](C)C1 ZINC000847516111 588315113 /nfs/dbraw/zinc/31/51/13/588315113.db2.gz HQPQCVARSJEARG-NSHDSACASA-N 1 1 240.372 0.811 20 30 BCEDMO C#CCO[C@@H](C)C(=O)OCC[C@H]1CC[N@@H+](C)C1 ZINC000847820920 588333760 /nfs/dbraw/zinc/33/37/60/588333760.db2.gz WHJQXEULSXJWOS-NWDGAFQWSA-N 1 1 239.315 0.910 20 30 BCEDMO C=C(CO)C(=O)N[C@@H]1CCC[N@H+]2CCCC[C@@H]12 ZINC000848351571 588372866 /nfs/dbraw/zinc/37/28/66/588372866.db2.gz FUOFTZMYCGVMBY-NEPJUHHUSA-N 1 1 238.331 0.668 20 30 BCEDMO C=C(CO)C(=O)N[C@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000848351572 588372902 /nfs/dbraw/zinc/37/29/02/588372902.db2.gz FUOFTZMYCGVMBY-NWDGAFQWSA-N 1 1 238.331 0.668 20 30 BCEDMO CON=CC(=O)N[C@@H]1CCC[N@H+]2CCCC[C@@H]12 ZINC000848352098 588373118 /nfs/dbraw/zinc/37/31/18/588373118.db2.gz LIGUMOUCLOCADU-MNOVXSKESA-N 1 1 239.319 0.752 20 30 BCEDMO NC(=O)CNN=C1CCC[N@H+]2CCCC[C@@H]12 ZINC000848407635 588378431 /nfs/dbraw/zinc/37/84/31/588378431.db2.gz AUIBUMDIURLJEK-JTQLQIEISA-N 1 1 224.308 0.066 20 30 BCEDMO C[C@H](CO)NN=C1CCC[N@H+]2CCCC[C@H]12 ZINC000848406561 588378574 /nfs/dbraw/zinc/37/85/74/588378574.db2.gz GYXSJODRYYYUIH-ZYHUDNBSSA-N 1 1 225.336 0.961 20 30 BCEDMO OCCNN=C1CCC[N@H+]2CCCC[C@H]12 ZINC000848410510 588380007 /nfs/dbraw/zinc/38/00/07/588380007.db2.gz QAFKRHRFCLZJJV-LLVKDONJSA-N 1 1 211.309 0.573 20 30 BCEDMO C[NH+]=C(NC[C@H](C)N1CCCC1)NC1CC1 ZINC000848986608 588425804 /nfs/dbraw/zinc/42/58/04/588425804.db2.gz LIYGTOGGSNCSBW-JTQLQIEISA-N 1 1 224.352 0.798 20 30 BCEDMO CCNC(NCCN1CC[C@H](C)C1)=[NH+]CC ZINC000849004167 588431737 /nfs/dbraw/zinc/43/17/37/588431737.db2.gz DGIWVUPCCDFVAX-NSHDSACASA-N 1 1 226.368 0.903 20 30 BCEDMO C[NH+]=C(NCCN1CC[C@@H](C)C1)NC1CC1 ZINC000849005043 588432162 /nfs/dbraw/zinc/43/21/62/588432162.db2.gz SENCNBCEFLBAKC-SNVBAGLBSA-N 1 1 224.352 0.656 20 30 BCEDMO C=CCNC(=[NH2+])NCc1n[nH]c(C(C)C)n1 ZINC000849035206 588444554 /nfs/dbraw/zinc/44/45/54/588444554.db2.gz SSGRFUAXRMUYRW-UHFFFAOYSA-N 1 1 222.296 0.728 20 30 BCEDMO C#C[C@@H]([NH2+]Cc1cnc(C)n1C)[C@H]1CCCO1 ZINC000850251097 588532051 /nfs/dbraw/zinc/53/20/51/588532051.db2.gz LVNSNOZEUVYYKJ-CHWSQXEVSA-N 1 1 233.315 0.999 20 30 BCEDMO C#CC[N@@H+]1CCC[C@@H]1COC(=O)[C@H]1[C@@H]2COC[C@@H]21 ZINC000850825512 588569615 /nfs/dbraw/zinc/56/96/15/588569615.db2.gz AKFAPUUFOVYFLE-NDBYEHHHSA-N 1 1 249.310 0.520 20 30 BCEDMO C#CCNC(=O)C[N@@H+](C)Cc1cccc(OC)c1 ZINC000007679313 588580586 /nfs/dbraw/zinc/58/05/86/588580586.db2.gz NSNDOLCVHLNZEP-UHFFFAOYSA-N 1 1 246.310 0.876 20 30 BCEDMO C#CCNC(=O)C[N@H+](C)Cc1cccc(OC)c1 ZINC000007679313 588580588 /nfs/dbraw/zinc/58/05/88/588580588.db2.gz NSNDOLCVHLNZEP-UHFFFAOYSA-N 1 1 246.310 0.876 20 30 BCEDMO C#CCOCC[N@@H+]1CCC[C@H]1C(=O)N(C)C ZINC000851721259 588617412 /nfs/dbraw/zinc/61/74/12/588617412.db2.gz FZJDBIQILQAKNA-NSHDSACASA-N 1 1 224.304 0.189 20 30 BCEDMO C#CCOCC[N@H+](CCCC)CC(N)=O ZINC000851727971 588618319 /nfs/dbraw/zinc/61/83/19/588618319.db2.gz CGPJBWPEWALMTL-UHFFFAOYSA-N 1 1 212.293 0.224 20 30 BCEDMO C#CCOCC[N@@H+]1CC[C@@H](C(=O)OC)C1 ZINC000851730473 588619237 /nfs/dbraw/zinc/61/92/37/588619237.db2.gz OWYWGZBQMFIPKQ-SNVBAGLBSA-N 1 1 211.261 0.131 20 30 BCEDMO C#CCOCC[N@@H+](CC(=O)OCC)C(C)C ZINC000851744633 588622023 /nfs/dbraw/zinc/62/20/23/588622023.db2.gz KOPSDCFFNAPBOO-UHFFFAOYSA-N 1 1 227.304 0.910 20 30 BCEDMO C#CCOCC[N@H+](CC(=O)OCC)C(C)C ZINC000851744633 588622024 /nfs/dbraw/zinc/62/20/24/588622024.db2.gz KOPSDCFFNAPBOO-UHFFFAOYSA-N 1 1 227.304 0.910 20 30 BCEDMO C#CCOCC[N@@H+]1CCC[C@H](C(=O)OC)C1 ZINC000851747007 588622453 /nfs/dbraw/zinc/62/24/53/588622453.db2.gz DOTORGVBZGBMQT-NSHDSACASA-N 1 1 225.288 0.521 20 30 BCEDMO C#CCOCC[N@H+]1CCC[C@H]1C(=O)OC ZINC000851752893 588623759 /nfs/dbraw/zinc/62/37/59/588623759.db2.gz ODPOXANRWVAZFU-JTQLQIEISA-N 1 1 211.261 0.274 20 30 BCEDMO C#CCOCC[N@@H+]1CCC[C@H]1C(=O)OC ZINC000851752893 588623760 /nfs/dbraw/zinc/62/37/60/588623760.db2.gz ODPOXANRWVAZFU-JTQLQIEISA-N 1 1 211.261 0.274 20 30 BCEDMO C#CCOCC[N@@H+](CC)[C@H](C)CS(C)(=O)=O ZINC000851768828 588625313 /nfs/dbraw/zinc/62/53/13/588625313.db2.gz CSWFFMXYNCMITE-LLVKDONJSA-N 1 1 247.360 0.391 20 30 BCEDMO C#CCOCC[N@H+](CC)[C@H](C)CS(C)(=O)=O ZINC000851768828 588625314 /nfs/dbraw/zinc/62/53/14/588625314.db2.gz CSWFFMXYNCMITE-LLVKDONJSA-N 1 1 247.360 0.391 20 30 BCEDMO C#CCOCC[N@@H+]1CCC[C@@H](C(=O)NC)C1 ZINC000851769671 588625437 /nfs/dbraw/zinc/62/54/37/588625437.db2.gz MURVXEJCCWQIJV-LLVKDONJSA-N 1 1 224.304 0.094 20 30 BCEDMO CC(C)C[N@@H+](CCC#N)C[C@@H]1CNC(=O)C1 ZINC000851779712 588626905 /nfs/dbraw/zinc/62/69/05/588626905.db2.gz UWZXIWPKPVGBFY-NSHDSACASA-N 1 1 223.320 0.994 20 30 BCEDMO C#CCN(CC#CC)CCc1c[nH]nn1 ZINC000851784756 588628185 /nfs/dbraw/zinc/62/81/85/588628185.db2.gz KJPGOTFDIPMHPY-UHFFFAOYSA-N 1 1 202.261 0.306 20 30 BCEDMO C#CCOCCN1CC[C@H](C[N@H+](C)CC)C1 ZINC000851801481 588630819 /nfs/dbraw/zinc/63/08/19/588630819.db2.gz KUSXPISAEUNQQB-CYBMUJFWSA-N 1 1 224.348 0.910 20 30 BCEDMO C#CCOCC[N@@H+]1CC[C@](O)(C(F)(F)F)C1 ZINC000851803162 588631222 /nfs/dbraw/zinc/63/12/22/588631222.db2.gz DUEGZVYVBTYBDF-SECBINFHSA-N 1 1 237.221 0.635 20 30 BCEDMO C#CCOCC[N@H+]1CCN(C)C(=O)C1(C)C ZINC000851808367 588631864 /nfs/dbraw/zinc/63/18/64/588631864.db2.gz MRWYVXOEURLUMK-UHFFFAOYSA-N 1 1 224.304 0.189 20 30 BCEDMO C#CCOCC[N@@H+]1CCN(C)C(=O)C1(C)C ZINC000851808367 588631865 /nfs/dbraw/zinc/63/18/65/588631865.db2.gz MRWYVXOEURLUMK-UHFFFAOYSA-N 1 1 224.304 0.189 20 30 BCEDMO C#CCOCC[N@@H+]1CCO[C@H]([C@H]2CCCO2)C1 ZINC000851808645 588631941 /nfs/dbraw/zinc/63/19/41/588631941.db2.gz ONNDGRQOBVNHCQ-OLZOCXBDSA-N 1 1 239.315 0.516 20 30 BCEDMO C#CCOCC[N@H+]1CCO[C@H]([C@H]2CCCO2)C1 ZINC000851808645 588631942 /nfs/dbraw/zinc/63/19/42/588631942.db2.gz ONNDGRQOBVNHCQ-OLZOCXBDSA-N 1 1 239.315 0.516 20 30 BCEDMO C#CCOCC[N@@H+](CC(N)=O)C(C)(C)C ZINC000851819245 588633493 /nfs/dbraw/zinc/63/34/93/588633493.db2.gz SWIMVBZHJGGTKM-UHFFFAOYSA-N 1 1 212.293 0.222 20 30 BCEDMO C#CCOCC[NH+]1CCN(CCCCO)CC1 ZINC000851849274 588635231 /nfs/dbraw/zinc/63/52/31/588635231.db2.gz SHTGWJPLVFUNMC-UHFFFAOYSA-N 1 1 240.347 0.026 20 30 BCEDMO C#CCC[NH+]1CCN(CCC(OC)OC)CC1 ZINC000851872283 588637591 /nfs/dbraw/zinc/63/75/91/588637591.db2.gz AOAXVWFNEOUCNM-UHFFFAOYSA-N 1 1 240.347 0.636 20 30 BCEDMO C#CCC[NH+]1CCN(C[C@H](COC)OC)CC1 ZINC000851872296 588637634 /nfs/dbraw/zinc/63/76/34/588637634.db2.gz AYKWVIZQVFZEBV-CYBMUJFWSA-N 1 1 240.347 0.289 20 30 BCEDMO C#CCC[NH+]1CCN(C[C@@H](COC)OC)CC1 ZINC000851872297 588637723 /nfs/dbraw/zinc/63/77/23/588637723.db2.gz AYKWVIZQVFZEBV-ZDUSSCGKSA-N 1 1 240.347 0.289 20 30 BCEDMO C#CCOCC[N@H+]1CCOC[C@H]1C1CC1 ZINC000851878668 588638805 /nfs/dbraw/zinc/63/88/05/588638805.db2.gz FHFOELZOBSGNOI-LBPRGKRZSA-N 1 1 209.289 0.747 20 30 BCEDMO C#CCOCC[N@H+](C)[C@@H]1CCCC[C@H]1O ZINC000851881500 588639265 /nfs/dbraw/zinc/63/92/65/588639265.db2.gz ZQBVVGBEIYWLOE-VXGBXAGGSA-N 1 1 211.305 0.872 20 30 BCEDMO C#CCOCC[N@@H+]1C[C@H](C)N(C)C[C@H]1C ZINC000851887667 588640480 /nfs/dbraw/zinc/64/04/80/588640480.db2.gz SVSLONPFSQRRDM-NWDGAFQWSA-N 1 1 210.321 0.661 20 30 BCEDMO C#CCOCCN1C[C@H](C)[N@@H+](C)C[C@H]1C ZINC000851887667 588640481 /nfs/dbraw/zinc/64/04/81/588640481.db2.gz SVSLONPFSQRRDM-NWDGAFQWSA-N 1 1 210.321 0.661 20 30 BCEDMO C#CCOCCN1C[C@H](C)[N@H+](C)C[C@H]1C ZINC000851887667 588640482 /nfs/dbraw/zinc/64/04/82/588640482.db2.gz SVSLONPFSQRRDM-NWDGAFQWSA-N 1 1 210.321 0.661 20 30 BCEDMO C#CCOCC[N@H+]1CCN(C)[C@@H](C)[C@@H]1C ZINC000851889839 588640932 /nfs/dbraw/zinc/64/09/32/588640932.db2.gz PQZPMKMRESDULT-RYUDHWBXSA-N 1 1 210.321 0.661 20 30 BCEDMO C#CCOCCN1CC[N@@H+](C)[C@@H](C)[C@@H]1C ZINC000851889839 588640933 /nfs/dbraw/zinc/64/09/33/588640933.db2.gz PQZPMKMRESDULT-RYUDHWBXSA-N 1 1 210.321 0.661 20 30 BCEDMO C#CCOCCN1CC[N@H+](C)[C@@H](C)[C@@H]1C ZINC000851889839 588640934 /nfs/dbraw/zinc/64/09/34/588640934.db2.gz PQZPMKMRESDULT-RYUDHWBXSA-N 1 1 210.321 0.661 20 30 BCEDMO C#CCOCC[N@H+](C)[C@H](C)C[S@@](C)=O ZINC000851922249 588643976 /nfs/dbraw/zinc/64/39/76/588643976.db2.gz FMHUBDZEHKJCFL-QMTHXVAHSA-N 1 1 217.334 0.335 20 30 BCEDMO C#CCOCC[N@@H+]1CCCC[C@]1(C)C(N)=O ZINC000851933857 588645501 /nfs/dbraw/zinc/64/55/01/588645501.db2.gz BNTBTFQPEDYKAX-GFCCVEGCSA-N 1 1 224.304 0.366 20 30 BCEDMO C#CCOCC[N@H+](C)[C@H](CO)CC(C)C ZINC000851948383 588646899 /nfs/dbraw/zinc/64/68/99/588646899.db2.gz CLKJKHOLKWDZNJ-LBPRGKRZSA-N 1 1 213.321 0.975 20 30 BCEDMO C#CCOCC[N@@H+]1CCc2n[nH]c(=O)cc2C1 ZINC000851949769 588647050 /nfs/dbraw/zinc/64/70/50/588647050.db2.gz IXXMBDZTUAOXHN-UHFFFAOYSA-N 1 1 233.271 0.190 20 30 BCEDMO C#CCOCC[N@H+]1CC[C@H](O)C(C)(C)C1 ZINC000851968882 588649135 /nfs/dbraw/zinc/64/91/35/588649135.db2.gz UNMBOABODLMMGO-NSHDSACASA-N 1 1 211.305 0.729 20 30 BCEDMO C#C[C@H](C)[N@H+](C)C[C@H](OC)[C@@H]1CCOC1 ZINC000851990795 588653191 /nfs/dbraw/zinc/65/31/91/588653191.db2.gz 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237.347 0.457 20 30 BCEDMO C=CCNC(=O)C[N@H+]1CC[C@H]2[C@@H]1CCCN2C ZINC000880132936 590933570 /nfs/dbraw/zinc/93/35/70/590933570.db2.gz REDXBDRTERXFHV-RYUDHWBXSA-N 1 1 237.347 0.457 20 30 BCEDMO C=CCNC(=O)C[N@@H+]1CC[C@H]2[C@@H]1CCCN2C ZINC000880132936 590933575 /nfs/dbraw/zinc/93/35/75/590933575.db2.gz REDXBDRTERXFHV-RYUDHWBXSA-N 1 1 237.347 0.457 20 30 BCEDMO C=CCNC(=O)CN1CC[C@H]2[C@H]1CCC[N@@H+]2C ZINC000880132935 590934809 /nfs/dbraw/zinc/93/48/09/590934809.db2.gz REDXBDRTERXFHV-NWDGAFQWSA-N 1 1 237.347 0.457 20 30 BCEDMO C=CCNC(=O)C[N@H+]1CC[C@H]2[C@H]1CCCN2C ZINC000880132935 590934811 /nfs/dbraw/zinc/93/48/11/590934811.db2.gz REDXBDRTERXFHV-NWDGAFQWSA-N 1 1 237.347 0.457 20 30 BCEDMO C=CCNC(=O)C[N@@H+]1CC[C@H]2[C@H]1CCCN2C ZINC000880132935 590934812 /nfs/dbraw/zinc/93/48/12/590934812.db2.gz REDXBDRTERXFHV-NWDGAFQWSA-N 1 1 237.347 0.457 20 30 BCEDMO C#CCOCC[N@@H+]1CC[C@H](C(C)(C)O)C1 ZINC000880150736 590946409 /nfs/dbraw/zinc/94/64/09/590946409.db2.gz SEDUKPXUUSWIOH-NSHDSACASA-N 1 1 211.305 0.729 20 30 BCEDMO C#CCNC(=O)[C@@H](C)[N@H+]1CC[C@H](CF)C1 ZINC000880290734 590986465 /nfs/dbraw/zinc/98/64/65/590986465.db2.gz CACLYLKYVFETMQ-NXEZZACHSA-N 1 1 212.268 0.416 20 30 BCEDMO CC(=O)N1C[C@@H]2C[N@@H+](CCC#N)C[C@@H]2C1 ZINC000880309271 590999771 /nfs/dbraw/zinc/99/97/71/590999771.db2.gz UGPOLUTZUKOGGE-PHIMTYICSA-N 1 1 207.277 0.310 20 30 BCEDMO CC(=O)N1C[C@@H]2C[N@H+](CCC#N)C[C@@H]2C1 ZINC000880309271 590999775 /nfs/dbraw/zinc/99/97/75/590999775.db2.gz UGPOLUTZUKOGGE-PHIMTYICSA-N 1 1 207.277 0.310 20 30 BCEDMO C#CCOCC[N@H+](C)[C@H]1CCOC[C@H]1OC ZINC000880436500 591038962 /nfs/dbraw/zinc/03/89/62/591038962.db2.gz WRPOUXJMQVILEA-NWDGAFQWSA-N 1 1 227.304 0.372 20 30 BCEDMO CO[C@@H]1COCC[C@H]1[N@@H+](C)CCO[C@@H](C)C#N ZINC000880437683 591040139 /nfs/dbraw/zinc/04/01/39/591040139.db2.gz PPNOEHPZOMPYAJ-QJPTWQEYSA-N 1 1 242.319 0.651 20 30 BCEDMO C[C@@H]1CC[C@H](CO)[N@H+]1CCOCCC#N ZINC000880444521 591045921 /nfs/dbraw/zinc/04/59/21/591045921.db2.gz VKQWAIBOHRUQFQ-GHMZBOCLSA-N 1 1 212.293 0.762 20 30 BCEDMO C=C(C)[C@@H](CO)[N@@H+]1CCc2ncncc2C1 ZINC000880597297 591106840 /nfs/dbraw/zinc/10/68/40/591106840.db2.gz RNUHUQJZXDPTIS-GFCCVEGCSA-N 1 1 219.288 0.772 20 30 BCEDMO C=C(C)[C@@H](CO)[N@H+]1CCc2ncncc2C1 ZINC000880597297 591106843 /nfs/dbraw/zinc/10/68/43/591106843.db2.gz RNUHUQJZXDPTIS-GFCCVEGCSA-N 1 1 219.288 0.772 20 30 BCEDMO C#CC[N@H+]1CCC[C@H]1C(=O)NCCc1cnoc1 ZINC000880796516 591142563 /nfs/dbraw/zinc/14/25/63/591142563.db2.gz JOEXRJCIGFHGAB-LBPRGKRZSA-N 1 1 247.298 0.431 20 30 BCEDMO C#CC[N@@H+]1CCC[C@H]1C(=O)NCCc1cnoc1 ZINC000880796516 591142566 /nfs/dbraw/zinc/14/25/66/591142566.db2.gz JOEXRJCIGFHGAB-LBPRGKRZSA-N 1 1 247.298 0.431 20 30 BCEDMO C=C[C@](C)(O)c1cn(Cc2cc[nH+]c(N)c2)nn1 ZINC000881308516 591185827 /nfs/dbraw/zinc/18/58/27/591185827.db2.gz DYBKNZIKUBBIOS-LBPRGKRZSA-N 1 1 245.286 0.697 20 30 BCEDMO Cc1ccc(N2CC[NH+](CCO)CC2)c(C#N)n1 ZINC000881741127 591268588 /nfs/dbraw/zinc/26/85/88/591268588.db2.gz ZDUNATPOARKCGD-UHFFFAOYSA-N 1 1 246.314 0.376 20 30 BCEDMO C=CCCOCC(=O)NC[C@@H]1CC[N@@H+]1CC ZINC000882484937 591362600 /nfs/dbraw/zinc/36/26/00/591362600.db2.gz ODHRIVNSSWZPQY-NSHDSACASA-N 1 1 226.320 0.790 20 30 BCEDMO C=C(C)C[C@H](CO)NC(=O)[C@H]1CCC[N@@H+]1C ZINC000882893653 591466311 /nfs/dbraw/zinc/46/63/11/591466311.db2.gz ZBVPLFDFTKCLJK-GHMZBOCLSA-N 1 1 226.320 0.524 20 30 BCEDMO C=C(C)C[C@@H](CO)NC(=O)C[N@H+](C)C(C)C ZINC000882892784 591466477 /nfs/dbraw/zinc/46/64/77/591466477.db2.gz FWGGOLDOJXUCII-NSHDSACASA-N 1 1 228.336 0.770 20 30 BCEDMO C=C(C)C[C@H](CO)NC(=O)[C@@H]1CCC[N@@H+]1C ZINC000882893654 591466685 /nfs/dbraw/zinc/46/66/85/591466685.db2.gz ZBVPLFDFTKCLJK-MNOVXSKESA-N 1 1 226.320 0.524 20 30 BCEDMO C=CC[C@H](CO)[NH2+]Cc1cnn(CC)n1 ZINC000883109909 591541582 /nfs/dbraw/zinc/54/15/82/591541582.db2.gz ISVVUVUPLOSJLM-SECBINFHSA-N 1 1 210.281 0.325 20 30 BCEDMO C#CC[C@H](CO)[NH2+]Cc1cn(C)nc1Cl ZINC000883125374 591544370 /nfs/dbraw/zinc/54/43/70/591544370.db2.gz HAARRCKUJJAIMZ-SECBINFHSA-N 1 1 227.695 0.547 20 30 BCEDMO CC#CC[C@@H](CO)[NH2+]Cc1nn(CC)nc1C ZINC000883156801 591555664 /nfs/dbraw/zinc/55/56/64/591555664.db2.gz ZTERVBUXDKWDOG-NSHDSACASA-N 1 1 236.319 0.470 20 30 BCEDMO CC[N@H+]1CC[C@@H]1CNC(=O)NCCC#N ZINC000883655415 591711381 /nfs/dbraw/zinc/71/13/81/591711381.db2.gz CCQUHDLFPIVNCZ-SECBINFHSA-N 1 1 210.281 0.293 20 30 BCEDMO CC[N@H+]1CC[C@@H]1CNC(=O)NC[C@H](C)C#N ZINC000883601853 591699697 /nfs/dbraw/zinc/69/96/97/591699697.db2.gz HPFQNRGMTBGXFW-NXEZZACHSA-N 1 1 224.308 0.539 20 30 BCEDMO CC[N@H+]1CC[C@H]1CNC(=O)NCCC#N ZINC000883655416 591711436 /nfs/dbraw/zinc/71/14/36/591711436.db2.gz CCQUHDLFPIVNCZ-VIFPVBQESA-N 1 1 210.281 0.293 20 30 BCEDMO C#CCOCCC(=O)NC[C@H]1CCC[N@H+](C)C1 ZINC000132641328 591727184 /nfs/dbraw/zinc/72/71/84/591727184.db2.gz BZRFBJONEYOYNO-GFCCVEGCSA-N 1 1 238.331 0.484 20 30 BCEDMO C#CC[N@H+]1CCC[C@H](NC(=O)NCCC)C1 ZINC000884022415 591802194 /nfs/dbraw/zinc/80/21/94/591802194.db2.gz HDZVTKGUIKDGGT-NSHDSACASA-N 1 1 223.320 0.793 20 30 BCEDMO C#CC[N@@H+]1CCC[C@H](NC(=O)NCCC)C1 ZINC000884022415 591802201 /nfs/dbraw/zinc/80/22/01/591802201.db2.gz HDZVTKGUIKDGGT-NSHDSACASA-N 1 1 223.320 0.793 20 30 BCEDMO CC(C)C(N)=[NH+]OCC(=O)NCC1CCC1 ZINC000133638675 591843516 /nfs/dbraw/zinc/84/35/16/591843516.db2.gz QRLWDUJROFXLLJ-UHFFFAOYSA-N 1 1 227.308 0.848 20 30 BCEDMO CC(C)C(N)=[NH+]OCC(=O)NC1CCOCC1 ZINC000133638242 591844069 /nfs/dbraw/zinc/84/40/69/591844069.db2.gz CAOZJKOMDAXJQX-UHFFFAOYSA-N 1 1 243.307 0.226 20 30 BCEDMO C#CC[N@H+]1CCC[C@H](NC(=O)NC2CCC2)C1 ZINC000884134186 591859091 /nfs/dbraw/zinc/85/90/91/591859091.db2.gz YYKLWGXKVJTRSX-LBPRGKRZSA-N 1 1 235.331 0.936 20 30 BCEDMO C#CC[N@@H+]1CCC[C@H](NC(=O)NC2CCC2)C1 ZINC000884134186 591859093 /nfs/dbraw/zinc/85/90/93/591859093.db2.gz YYKLWGXKVJTRSX-LBPRGKRZSA-N 1 1 235.331 0.936 20 30 BCEDMO C#CCNC(=O)C[N@@H+]1CC[C@H](C)[C@@H](C)C1 ZINC000135085071 591986072 /nfs/dbraw/zinc/98/60/72/591986072.db2.gz MAZJUKZAFNBYCW-QWRGUYRKSA-N 1 1 208.305 0.714 20 30 BCEDMO Cc1cc(C#N)cc(NCC[N@@H+](C)CCO)n1 ZINC000884825351 592023515 /nfs/dbraw/zinc/02/35/15/592023515.db2.gz RMOTUEXBURZQCV-UHFFFAOYSA-N 1 1 234.303 0.598 20 30 BCEDMO C#C[C@@H]1COCC[N@@H+]1C[C@H]1C[C@]12CCOC2 ZINC000886243357 592183500 /nfs/dbraw/zinc/18/35/00/592183500.db2.gz WPRXHKXGYSGPJK-UPJWGTAASA-N 1 1 221.300 0.747 20 30 BCEDMO C#C[C@@H]1COCC[N@H+]1C[C@H]1C[C@]12CCOC2 ZINC000886243357 592183502 /nfs/dbraw/zinc/18/35/02/592183502.db2.gz WPRXHKXGYSGPJK-UPJWGTAASA-N 1 1 221.300 0.747 20 30 BCEDMO N#CC[C@]1(O)CC[N@@H+](C[C@H]2C[C@]23CCOC3)C1 ZINC000886265597 592189620 /nfs/dbraw/zinc/18/96/20/592189620.db2.gz MENBQOVUVTXHQH-AGIUHOORSA-N 1 1 236.315 0.763 20 30 BCEDMO C#CC[C@H]1CC[N@H+](CC(=O)NCCC#N)C1 ZINC000886355781 592216553 /nfs/dbraw/zinc/21/65/53/592216553.db2.gz NOCLVQIVRQYTKL-NSHDSACASA-N 1 1 219.288 0.361 20 30 BCEDMO C#CC[C@@H]1CC[N@H+]([C@@H]2CCN(C)C2=O)C1 ZINC000886358659 592216788 /nfs/dbraw/zinc/21/67/88/592216788.db2.gz ZDWJOBZOWKAZAS-GHMZBOCLSA-N 1 1 206.289 0.562 20 30 BCEDMO C#CC[C@H]1CC[N@H+](C[C@@H](O)COCCOC)C1 ZINC000886365372 592217767 /nfs/dbraw/zinc/21/77/67/592217767.db2.gz HCAKAWXBNKJLOU-QWHCGFSZSA-N 1 1 241.331 0.356 20 30 BCEDMO C#CC[C@@H]1CC[N@H+](Cc2nccc(N)n2)C1 ZINC000886362564 592217879 /nfs/dbraw/zinc/21/78/79/592217879.db2.gz CLYJOIRTXQHORX-SNVBAGLBSA-N 1 1 216.288 0.904 20 30 BCEDMO C#CC[C@@H]1CC[N@@H+]([C@@H](C)c2nnnn2C)C1 ZINC000886364201 592218274 /nfs/dbraw/zinc/21/82/74/592218274.db2.gz ROYFUJFLLGSDNG-VHSXEESVSA-N 1 1 219.292 0.616 20 30 BCEDMO C#CC[C@@H]1CC[N@H+]([C@@H](C)c2nnnn2C)C1 ZINC000886364201 592218276 /nfs/dbraw/zinc/21/82/76/592218276.db2.gz ROYFUJFLLGSDNG-VHSXEESVSA-N 1 1 219.292 0.616 20 30 BCEDMO C#CC[C@@H]1CC[N@H+](CCC(=O)N(C)OC)C1 ZINC000886364448 592218433 /nfs/dbraw/zinc/21/84/33/592218433.db2.gz ZXNXRMWDPHMXQY-LLVKDONJSA-N 1 1 224.304 0.742 20 30 BCEDMO C#CC[C@H]1CC[N@H+]([C@@H]2CCC(=O)NC2=O)C1 ZINC000886364444 592218647 /nfs/dbraw/zinc/21/86/47/592218647.db2.gz ZWNAJCCKKXYJMZ-VHSXEESVSA-N 1 1 220.272 0.137 20 30 BCEDMO C#CC[C@H]1CC[N@H+](C[C@@](C)(O)C(C)=O)C1 ZINC000886365727 592219178 /nfs/dbraw/zinc/21/91/78/592219178.db2.gz OKSVXRSSJWUYBT-NWDGAFQWSA-N 1 1 209.289 0.672 20 30 BCEDMO C#CC[C@@H]1CC[N@@H+](C[C@H](O)C[NH+](C)CC)C1 ZINC000886365671 592219486 /nfs/dbraw/zinc/21/94/86/592219486.db2.gz NLERMPOECYEUIK-CHWSQXEVSA-N 1 1 224.348 0.644 20 30 BCEDMO C#CC[C@@H]1CC[N@H+](C[C@H](O)C[NH+](C)CC)C1 ZINC000886365671 592219488 /nfs/dbraw/zinc/21/94/88/592219488.db2.gz NLERMPOECYEUIK-CHWSQXEVSA-N 1 1 224.348 0.644 20 30 BCEDMO C#CC[C@@H]1CC[N@H+](C[C@@](C)(O)C(C)=O)C1 ZINC000886365729 592219752 /nfs/dbraw/zinc/21/97/52/592219752.db2.gz OKSVXRSSJWUYBT-VXGBXAGGSA-N 1 1 209.289 0.672 20 30 BCEDMO C#CCCCN1CC[N@H+](CCCC#C)C[C@H]1CO ZINC000886370180 592220432 /nfs/dbraw/zinc/22/04/32/592220432.db2.gz YGYCRIVMVORGEB-HNNXBMFYSA-N 1 1 248.370 0.792 20 30 BCEDMO C#CCCCN1CC[N@H+](CCCC#C)[C@H](CO)C1 ZINC000886370180 592220433 /nfs/dbraw/zinc/22/04/33/592220433.db2.gz YGYCRIVMVORGEB-HNNXBMFYSA-N 1 1 248.370 0.792 20 30 BCEDMO C#CCCCN1CC[N@@H+](CCCC#C)[C@H](CO)C1 ZINC000886370180 592220434 /nfs/dbraw/zinc/22/04/34/592220434.db2.gz YGYCRIVMVORGEB-HNNXBMFYSA-N 1 1 248.370 0.792 20 30 BCEDMO C=CC[C@H](C(=O)OC)[N@H+]1C[C@@H]2CC[C@H](O)[C@@H]2C1 ZINC000886571673 592262777 /nfs/dbraw/zinc/26/27/77/592262777.db2.gz DKZXRKMGUDZXHJ-QCNOEVLYSA-N 1 1 239.315 0.807 20 30 BCEDMO C#CCNC(=O)[C@@H](C)[N@@H+](C)CCCF ZINC000887136452 592451251 /nfs/dbraw/zinc/45/12/51/592451251.db2.gz UNXDCEGGRYTYSS-SECBINFHSA-N 1 1 200.257 0.416 20 30 BCEDMO C#CCNC(=O)C[N@H+]1CCCO[C@H](CC)C1 ZINC000300810666 592521496 /nfs/dbraw/zinc/52/14/96/592521496.db2.gz CASAFSIGPDNNOH-LLVKDONJSA-N 1 1 224.304 0.237 20 30 BCEDMO C#CCNC(=O)C[N@H+]1CCCO[C@@H](CC)C1 ZINC000300810667 592521519 /nfs/dbraw/zinc/52/15/19/592521519.db2.gz CASAFSIGPDNNOH-NSHDSACASA-N 1 1 224.304 0.237 20 30 BCEDMO C[N@H+]1CC[C@H](C(=O)N2CCO[C@@](C)(C#N)C2)C1 ZINC000887677228 592540375 /nfs/dbraw/zinc/54/03/75/592540375.db2.gz SPQAPURWTRYCAB-JQWIXIFHSA-N 1 1 237.303 0.079 20 30 BCEDMO C[C@H](C#N)OCC[N@H+](C)CC(=O)N1CCCC1 ZINC000302483011 592548356 /nfs/dbraw/zinc/54/83/56/592548356.db2.gz ZQPMXSRUHYEZRI-LLVKDONJSA-N 1 1 239.319 0.469 20 30 BCEDMO C[C@H](C#N)OCC[N@@H+](C)CC(=O)N1CCCC1 ZINC000302483011 592548358 /nfs/dbraw/zinc/54/83/58/592548358.db2.gz ZQPMXSRUHYEZRI-LLVKDONJSA-N 1 1 239.319 0.469 20 30 BCEDMO C[C@@H](C#N)OCC[N@H+](C)CC(=O)N1CCCC1 ZINC000302483013 592548635 /nfs/dbraw/zinc/54/86/35/592548635.db2.gz ZQPMXSRUHYEZRI-NSHDSACASA-N 1 1 239.319 0.469 20 30 BCEDMO C[C@@H](C#N)OCC[N@@H+](C)CC(=O)N1CCCC1 ZINC000302483013 592548637 /nfs/dbraw/zinc/54/86/37/592548637.db2.gz ZQPMXSRUHYEZRI-NSHDSACASA-N 1 1 239.319 0.469 20 30 BCEDMO C=C[C@](C)(O)C(=O)N1C[C@H]2C[N@H+](C)C[C@@]2(C)C1 ZINC000887924655 592560016 /nfs/dbraw/zinc/56/00/16/592560016.db2.gz UMMMCQRCJMMZMB-WXHSDQCUSA-N 1 1 238.331 0.334 20 30 BCEDMO C#CCSCC(=O)N1[C@H](C)C[NH+](C)C[C@H]1C ZINC000889715428 592650534 /nfs/dbraw/zinc/65/05/34/592650534.db2.gz DKTGPVVDYXUDKZ-GHMZBOCLSA-N 1 1 240.372 0.904 20 30 BCEDMO C=C[C@](C)(O)C(=O)NCC[N@H+]1CCC(C)(C)C1 ZINC000890068778 592677369 /nfs/dbraw/zinc/67/73/69/592677369.db2.gz FTOAHJHEUOABIE-ZDUSSCGKSA-N 1 1 240.347 0.772 20 30 BCEDMO C#CC[N@H+]1CCC[C@H](NC(=O)N(C)[C@@H](C)C#C)C1 ZINC000890365530 592695374 /nfs/dbraw/zinc/69/53/74/592695374.db2.gz VLYPLVHXTUXLCZ-STQMWFEESA-N 1 1 247.342 0.747 20 30 BCEDMO C#CC[N@@H+]1CCC[C@H](NC(=O)N(C)[C@@H](C)C#C)C1 ZINC000890365530 592695378 /nfs/dbraw/zinc/69/53/78/592695378.db2.gz VLYPLVHXTUXLCZ-STQMWFEESA-N 1 1 247.342 0.747 20 30 BCEDMO C#CC[N@H+](C)[C@H]1CCCN(C(=O)[C@H](C)OC)C1 ZINC001027320411 634475488 /nfs/dbraw/zinc/47/54/88/634475488.db2.gz ZYRNHXWHMGASQJ-RYUDHWBXSA-N 1 1 238.331 0.577 20 30 BCEDMO N#CC1(NC(=O)CN2CCn3cc[nH+]c32)CCC1 ZINC000931521188 634536805 /nfs/dbraw/zinc/53/68/05/634536805.db2.gz 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30 BCEDMO C#CC[N@@H+]1CC[C@](C)(NC(=O)[C@H]2CCOC2)C1 ZINC001046177316 710855396 /nfs/dbraw/zinc/85/53/96/710855396.db2.gz IPBHAPMJXMLKBO-AAEUAGOBSA-N 1 1 236.315 0.237 20 30 BCEDMO C#CC[N@H+]1CC[C@](C)(NC(=O)c2coc(C)n2)C1 ZINC001046253807 710856843 /nfs/dbraw/zinc/85/68/43/710856843.db2.gz FMWDRXFDUVANRO-ZDUSSCGKSA-N 1 1 247.298 0.810 20 30 BCEDMO C#CC[N@@H+]1CC[C@](C)(NC(=O)c2coc(C)n2)C1 ZINC001046253807 710856845 /nfs/dbraw/zinc/85/68/45/710856845.db2.gz FMWDRXFDUVANRO-ZDUSSCGKSA-N 1 1 247.298 0.810 20 30 BCEDMO C#CC[N@H+]1CC[C@](C)(NC(=O)c2n[nH]cc2C)C1 ZINC001046307866 710858449 /nfs/dbraw/zinc/85/84/49/710858449.db2.gz FZDNGRLANFLZGW-ZDUSSCGKSA-N 1 1 246.314 0.546 20 30 BCEDMO C#CC[N@@H+]1CC[C@](C)(NC(=O)c2n[nH]cc2C)C1 ZINC001046307866 710858450 /nfs/dbraw/zinc/85/84/50/710858450.db2.gz FZDNGRLANFLZGW-ZDUSSCGKSA-N 1 1 246.314 0.546 20 30 BCEDMO C#CC[N@H+]1CC[C@@](C)(NC(=O)c2conc2C)C1 ZINC001046583807 710864148 /nfs/dbraw/zinc/86/41/48/710864148.db2.gz UPBXFLZWXPWLFN-CYBMUJFWSA-N 1 1 247.298 0.810 20 30 BCEDMO C#CC[N@@H+]1CC[C@@](C)(NC(=O)c2conc2C)C1 ZINC001046583807 710864149 /nfs/dbraw/zinc/86/41/49/710864149.db2.gz UPBXFLZWXPWLFN-CYBMUJFWSA-N 1 1 247.298 0.810 20 30 BCEDMO C=CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)C(C)(C)F)C1 ZINC001047276308 710869733 /nfs/dbraw/zinc/86/97/33/710869733.db2.gz QEWUWOPQSKWPIP-UWVGGRQHSA-N 1 1 244.310 0.424 20 30 BCEDMO C=CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)C(C)(C)F)C1 ZINC001047276308 710869737 /nfs/dbraw/zinc/86/97/37/710869737.db2.gz QEWUWOPQSKWPIP-UWVGGRQHSA-N 1 1 244.310 0.424 20 30 BCEDMO C=C(C)C[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)C2CC2)C1 ZINC001047274106 710870672 /nfs/dbraw/zinc/87/06/72/710870672.db2.gz YVFOEBWXHCDVBM-RYUDHWBXSA-N 1 1 238.331 0.476 20 30 BCEDMO C#CC[N@H+]1C[C@H]2CN(C(=O)c3cc[nH]n3)C[C@H]2C1 ZINC001048692671 710885860 /nfs/dbraw/zinc/88/58/60/710885860.db2.gz HSGUYYAINURARN-PHIMTYICSA-N 1 1 244.298 0.047 20 30 BCEDMO C#CC[N@@H+]1C[C@H]2CN(C(=O)c3ccn[nH]3)C[C@H]2C1 ZINC001048692671 710885862 /nfs/dbraw/zinc/88/58/62/710885862.db2.gz HSGUYYAINURARN-PHIMTYICSA-N 1 1 244.298 0.047 20 30 BCEDMO C#CC[N@H+]1C[C@H]2CN(C(=O)c3ccn[nH]3)C[C@H]2C1 ZINC001048692671 710885865 /nfs/dbraw/zinc/88/58/65/710885865.db2.gz HSGUYYAINURARN-PHIMTYICSA-N 1 1 244.298 0.047 20 30 BCEDMO C=CC[N@@H+]1C[C@H]2CN(C(=O)c3ccon3)C[C@H]2C1 ZINC001048694813 710886853 /nfs/dbraw/zinc/88/68/53/710886853.db2.gz ZZLFVBITYJKKQM-PHIMTYICSA-N 1 1 247.298 0.864 20 30 BCEDMO C[C@H](C#N)C(=O)N1C[C@@H]2C[N@H+](CC3CC3)C[C@@H]2C1 ZINC001048726246 710887365 /nfs/dbraw/zinc/88/73/65/710887365.db2.gz AWCRDKCQZFQQAX-RTXFEEFZSA-N 1 1 247.342 0.946 20 30 BCEDMO C#CC[N@H+]1C[C@H]2CN(C(=O)[C@@H]3CCOC3)C[C@H]2C1 ZINC001048709906 710887387 /nfs/dbraw/zinc/88/73/87/710887387.db2.gz VHXWVDNPJBEHKE-UPJWGTAASA-N 1 1 248.326 0.046 20 30 BCEDMO CC(C)[N@@H+]1C[C@H]2CN(C(=O)[C@H](C)C#N)C[C@H]2C1 ZINC001048725639 710887396 /nfs/dbraw/zinc/88/73/96/710887396.db2.gz UYOXWJFMWDDYIN-UTUOFQBUSA-N 1 1 235.331 0.945 20 30 BCEDMO C#CC[N@H+]1C[C@@H]2CCCN(C(=O)C(F)F)[C@@H]2C1 ZINC001049944027 710904486 /nfs/dbraw/zinc/90/44/86/710904486.db2.gz CJPSXRJGKZBUHE-VHSXEESVSA-N 1 1 242.269 0.808 20 30 BCEDMO C#CC[N@@H+]1C[C@@H]2CCCN(C(=O)C(F)F)[C@@H]2C1 ZINC001049944027 710904491 /nfs/dbraw/zinc/90/44/91/710904491.db2.gz CJPSXRJGKZBUHE-VHSXEESVSA-N 1 1 242.269 0.808 20 30 BCEDMO CC#CC[N@H+]1C[C@@H]2CCCN(C(C)=O)[C@@H]2C1 ZINC001049943551 710904676 /nfs/dbraw/zinc/90/46/76/710904676.db2.gz VBYGWCZUUXYTNE-QWHCGFSZSA-N 1 1 220.316 0.952 20 30 BCEDMO C#CC[N@@H+]1CCC[C@@H](NC(=O)c2ccon2)CC1 ZINC001052225185 710963924 /nfs/dbraw/zinc/96/39/24/710963924.db2.gz QFEDUWXBSSPTNK-LLVKDONJSA-N 1 1 247.298 0.892 20 30 BCEDMO C[C@H](C#N)OCC[N@@H+](C)CCCCO ZINC000384860588 710997775 /nfs/dbraw/zinc/99/77/75/710997775.db2.gz KAUUEFWJRLAEDX-SNVBAGLBSA-N 1 1 200.282 0.619 20 30 BCEDMO CC(C)C1(O)C[NH+](CCOCCC#N)C1 ZINC000385202296 711007357 /nfs/dbraw/zinc/00/73/57/711007357.db2.gz FYNRVGLIFRSXGH-UHFFFAOYSA-N 1 1 212.293 0.619 20 30 BCEDMO C[C@@H]1CN(CCOCCC#N)CC[N@H+]1C ZINC000385248245 711008828 /nfs/dbraw/zinc/00/88/28/711008828.db2.gz RQVLTDKACZSDDE-LLVKDONJSA-N 1 1 211.309 0.553 20 30 BCEDMO C[C@@H]1C[N@@H+](CCOCCC#N)CCN1C ZINC000385248245 711008838 /nfs/dbraw/zinc/00/88/38/711008838.db2.gz RQVLTDKACZSDDE-LLVKDONJSA-N 1 1 211.309 0.553 20 30 BCEDMO CC[C@@H](CC#N)[NH2+]C(COC)COC ZINC000388442007 711061549 /nfs/dbraw/zinc/06/15/49/711061549.db2.gz SVWGAOFUJYFMCU-VIFPVBQESA-N 1 1 200.282 0.930 20 30 BCEDMO C=CC[N@H+]1CCCN(C(=O)c2ccn(C)n2)CC1 ZINC000072252461 711126962 /nfs/dbraw/zinc/12/69/62/711126962.db2.gz DYELGBNGQFXVJC-UHFFFAOYSA-N 1 1 248.330 0.754 20 30 BCEDMO C=CC[N@@H+]1CCCN(C(=O)c2ccn(C)n2)CC1 ZINC000072252461 711126963 /nfs/dbraw/zinc/12/69/63/711126963.db2.gz DYELGBNGQFXVJC-UHFFFAOYSA-N 1 1 248.330 0.754 20 30 BCEDMO CC[N@@H+](C)C[C@H](O)CN1CCC[C@H](C#N)C1 ZINC000390610671 711128226 /nfs/dbraw/zinc/12/82/26/711128226.db2.gz ZPCNDJPZAKNGSK-NEPJUHHUSA-N 1 1 225.336 0.535 20 30 BCEDMO C#C[C@@H]([NH2+]Cc1cnnn1C)[C@H]1CCCO1 ZINC000390819806 711135839 /nfs/dbraw/zinc/13/58/39/711135839.db2.gz UWYABCIOHHZWEC-GHMZBOCLSA-N 1 1 220.276 0.086 20 30 BCEDMO C#CC[N@@H+](C)CCCNc1nccs1 ZINC000392793869 711151910 /nfs/dbraw/zinc/15/19/10/711151910.db2.gz QNJPYDHUNGZQGV-UHFFFAOYSA-N 1 1 209.318 0.932 20 30 BCEDMO Cn1ncc(C=[NH+]NCC(F)F)c1N ZINC000393492669 711160048 /nfs/dbraw/zinc/16/00/48/711160048.db2.gz UPGYIRSVPVBPII-UHFFFAOYSA-N 1 1 203.196 0.191 20 30 BCEDMO CC[N@@H+](CCOC)CCO[C@H](C)C#N ZINC000393678306 711169247 /nfs/dbraw/zinc/16/92/47/711169247.db2.gz LXDGTNSCCAKLPG-SNVBAGLBSA-N 1 1 200.282 0.883 20 30 BCEDMO C#CC[N@H+]1C[C@@H](NC(=O)C(F)F)CC[C@@H]1C ZINC001071289152 711185050 /nfs/dbraw/zinc/18/50/50/711185050.db2.gz SBZZNEJXTLMIHA-IUCAKERBSA-N 1 1 230.258 0.854 20 30 BCEDMO C#CC[N@@H+]1C[C@@H](NC(=O)C(F)F)CC[C@@H]1C ZINC001071289152 711185053 /nfs/dbraw/zinc/18/50/53/711185053.db2.gz SBZZNEJXTLMIHA-IUCAKERBSA-N 1 1 230.258 0.854 20 30 BCEDMO C=CCC[N@@H+]1C[C@H](NC(=O)C(N)=O)CC[C@@H]1C ZINC001071789529 711202572 /nfs/dbraw/zinc/20/25/72/711202572.db2.gz VFZKXNQZHKTOHQ-VHSXEESVSA-N 1 1 239.319 0.017 20 30 BCEDMO C=CC[N@@H+]1C[C@H](NC(=O)c2nnc[nH]2)CC[C@H]1C ZINC001071907483 711209116 /nfs/dbraw/zinc/20/91/16/711209116.db2.gz AAGSENRBZQIDDT-NXEZZACHSA-N 1 1 249.318 0.573 20 30 BCEDMO C=CC[N@H+]1C[C@H](NC(=O)c2ncn[nH]2)CC[C@H]1C ZINC001071907483 711209119 /nfs/dbraw/zinc/20/91/19/711209119.db2.gz AAGSENRBZQIDDT-NXEZZACHSA-N 1 1 249.318 0.573 20 30 BCEDMO C=CC[N@@H+]1C[C@H](NC(=O)c2ncn[nH]2)CC[C@H]1C ZINC001071907483 711209122 /nfs/dbraw/zinc/20/91/22/711209122.db2.gz AAGSENRBZQIDDT-NXEZZACHSA-N 1 1 249.318 0.573 20 30 BCEDMO C#CC[N@H+]1C[C@H](NC(=O)c2cnon2)CC[C@@H]1C ZINC001071913785 711209806 /nfs/dbraw/zinc/20/98/06/711209806.db2.gz IGZUCGPBRANUSG-VHSXEESVSA-N 1 1 248.286 0.286 20 30 BCEDMO C#CC[N@@H+]1C[C@H](NC(=O)c2cnon2)CC[C@@H]1C ZINC001071913785 711209809 /nfs/dbraw/zinc/20/98/09/711209809.db2.gz IGZUCGPBRANUSG-VHSXEESVSA-N 1 1 248.286 0.286 20 30 BCEDMO C#CC[N@H+]1CC[C@@H](NC(=O)c2csnc2C)C1 ZINC001010694305 710593225 /nfs/dbraw/zinc/59/32/25/710593225.db2.gz OVMWNTAPUFCOKV-SNVBAGLBSA-N 1 1 249.339 0.889 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H](NC(=O)c2csnc2C)C1 ZINC001010694305 710593232 /nfs/dbraw/zinc/59/32/32/710593232.db2.gz OVMWNTAPUFCOKV-SNVBAGLBSA-N 1 1 249.339 0.889 20 30 BCEDMO Nc1ncccc1C=[NH+][N-]c1cc[nH+]cc1 ZINC000381039268 710598615 /nfs/dbraw/zinc/59/86/15/710598615.db2.gz BWBZSBCSQVMXTA-UHFFFAOYSA-N 1 1 213.244 0.927 20 30 BCEDMO C=CC[N@H+]1CC[C@H]1CNC(=O)c1[nH]nnc1C ZINC001038578808 710696293 /nfs/dbraw/zinc/69/62/93/710696293.db2.gz LRQKKDFGRFPEOP-VIFPVBQESA-N 1 1 235.291 0.103 20 30 BCEDMO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1[nH]nnc1C ZINC001038578808 710696297 /nfs/dbraw/zinc/69/62/97/710696297.db2.gz LRQKKDFGRFPEOP-VIFPVBQESA-N 1 1 235.291 0.103 20 30 BCEDMO C#CCC[N@@H+]1CC[C@H]1CNC(=O)c1nc(C)c[nH]1 ZINC001038790718 710705437 /nfs/dbraw/zinc/70/54/37/710705437.db2.gz ABMZAODIHMTXNR-NSHDSACASA-N 1 1 246.314 0.546 20 30 BCEDMO C#C[C@@](C)(CC)NC[C@H](O)C[N@H+](C)CCOC ZINC000384207545 710832209 /nfs/dbraw/zinc/83/22/09/710832209.db2.gz NUHFTSTURGARAS-STQMWFEESA-N 1 1 242.363 0.317 20 30 BCEDMO C#C[C@@](C)(CC)NC[C@H](O)C[N@@H+](C)CCOC ZINC000384207545 710832210 /nfs/dbraw/zinc/83/22/10/710832210.db2.gz NUHFTSTURGARAS-STQMWFEESA-N 1 1 242.363 0.317 20 30 BCEDMO C=CC[NH+]1CCC(C)(NC(=O)c2cnn[nH]2)CC1 ZINC001045489798 710840072 /nfs/dbraw/zinc/84/00/72/710840072.db2.gz LTGPTCFOBPJITJ-UHFFFAOYSA-N 1 1 249.318 0.575 20 30 BCEDMO C=CC[N@@H+]1CC[C@@H](N2CCN(C(C)=O)CC2)C1 ZINC001045992504 710843581 /nfs/dbraw/zinc/84/35/81/710843581.db2.gz MVRVZRUVRMJRCP-CYBMUJFWSA-N 1 1 237.347 0.411 20 30 BCEDMO CC#CC[N@H+]1CC[C@](C)(NC(=O)c2cn[nH]c2)C1 ZINC001046165400 710852127 /nfs/dbraw/zinc/85/21/27/710852127.db2.gz UCCIILQSVLBRCJ-ZDUSSCGKSA-N 1 1 246.314 0.627 20 30 BCEDMO C#CC[N@H+]1CC[C@@](C)(NC(=O)c2coc(C)n2)C1 ZINC001046253804 710856237 /nfs/dbraw/zinc/85/62/37/710856237.db2.gz FMWDRXFDUVANRO-CYBMUJFWSA-N 1 1 247.298 0.810 20 30 BCEDMO C#CC[N@@H+]1CC[C@@](C)(NC(=O)c2coc(C)n2)C1 ZINC001046253804 710856240 /nfs/dbraw/zinc/85/62/40/710856240.db2.gz FMWDRXFDUVANRO-CYBMUJFWSA-N 1 1 247.298 0.810 20 30 BCEDMO C=CC[N@@H+]1CC[C@](C)(NC(=O)c2cn[nH]n2)C1 ZINC001046439606 710860120 /nfs/dbraw/zinc/86/01/20/710860120.db2.gz XODRSAXSDSTJEV-NSHDSACASA-N 1 1 235.291 0.185 20 30 BCEDMO C=CC[N@H+]1CC[C@](C)(NC(=O)c2cnn[nH]2)C1 ZINC001046439606 710860124 /nfs/dbraw/zinc/86/01/24/710860124.db2.gz XODRSAXSDSTJEV-NSHDSACASA-N 1 1 235.291 0.185 20 30 BCEDMO C=CC[N@@H+]1CC[C@](C)(NC(=O)c2cnn[nH]2)C1 ZINC001046439606 710860128 /nfs/dbraw/zinc/86/01/28/710860128.db2.gz XODRSAXSDSTJEV-NSHDSACASA-N 1 1 235.291 0.185 20 30 BCEDMO C#CC[NH2+][C@@H]1CN(C(=O)c2ccn[nH]2)C[C@@H]1C ZINC001054415248 710933441 /nfs/dbraw/zinc/93/34/41/710933441.db2.gz NEBBACAHLCCRSL-GXSJLCMTSA-N 1 1 232.287 0.093 20 30 BCEDMO CC#CC[N@H+]1CCC2(CN(C(=O)[C@@H](C)C#N)C2)C1 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C=CCC[N@H+]1CC[C@H]1CNC(=O)c1cncnc1 ZINC001038187561 711477085 /nfs/dbraw/zinc/47/70/85/711477085.db2.gz ROSHUIWQDNDMQI-LBPRGKRZSA-N 1 1 246.314 0.857 20 30 BCEDMO C=CC[N@H+]1CC[C@H]1CNC(=O)c1cc[n+]([O-])cc1 ZINC001038036999 711477960 /nfs/dbraw/zinc/47/79/60/711477960.db2.gz PGRZLEIEKXBGIU-LBPRGKRZSA-N 1 1 247.298 0.310 20 30 BCEDMO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1cc[n+]([O-])cc1 ZINC001038036999 711477961 /nfs/dbraw/zinc/47/79/61/711477961.db2.gz PGRZLEIEKXBGIU-LBPRGKRZSA-N 1 1 247.298 0.310 20 30 BCEDMO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1cnnc(C)c1 ZINC001038199060 711489753 /nfs/dbraw/zinc/48/97/53/711489753.db2.gz QOSWYDJUUSRTAW-GFCCVEGCSA-N 1 1 246.314 0.775 20 30 BCEDMO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1cnnc(C)c1 ZINC001038199060 711489754 /nfs/dbraw/zinc/48/97/54/711489754.db2.gz QOSWYDJUUSRTAW-GFCCVEGCSA-N 1 1 246.314 0.775 20 30 BCEDMO C[C@@H](C#N)OCC[N@H+]1CCC[C@@]1(C)CO ZINC000723049270 711497867 /nfs/dbraw/zinc/49/78/67/711497867.db2.gz SUHFGUUGVKVBAT-QWRGUYRKSA-N 1 1 212.293 0.762 20 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ZINC001032182519 711905442 /nfs/dbraw/zinc/90/54/42/711905442.db2.gz MJVHNYRXNSYTBS-GFCCVEGCSA-N 1 1 237.347 0.172 20 30 BCEDMO C=CCN1CC(CNC(=O)[C@@H]2CC[N@H+](C)C2)C1 ZINC001032182519 711905443 /nfs/dbraw/zinc/90/54/43/711905443.db2.gz MJVHNYRXNSYTBS-GFCCVEGCSA-N 1 1 237.347 0.172 20 30 BCEDMO C=CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cncnc1 ZINC001032368215 711914909 /nfs/dbraw/zinc/91/49/09/711914909.db2.gz ZMEUGOFNLUCGIV-RYUDHWBXSA-N 1 1 244.298 0.561 20 30 BCEDMO C=CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cncnc1 ZINC001032368215 711914910 /nfs/dbraw/zinc/91/49/10/711914910.db2.gz ZMEUGOFNLUCGIV-RYUDHWBXSA-N 1 1 244.298 0.561 20 30 BCEDMO C=C(C)C[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cn[nH]n1 ZINC001032493903 711922056 /nfs/dbraw/zinc/92/20/56/711922056.db2.gz RSLCYTDHKGZRFB-UWVGGRQHSA-N 1 1 247.302 0.280 20 30 BCEDMO C=C(C)C[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cn[nH]n1 ZINC001032493903 711922057 /nfs/dbraw/zinc/92/20/57/711922057.db2.gz RSLCYTDHKGZRFB-UWVGGRQHSA-N 1 1 247.302 0.280 20 30 BCEDMO C=CC[N@H+]1CC[C@H]1CNC(=O)c1cc(C)n[nH]1 ZINC001038082952 711952222 /nfs/dbraw/zinc/95/22/22/711952222.db2.gz LUBVYNKQPJSHLV-JTQLQIEISA-N 1 1 234.303 0.708 20 30 BCEDMO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1cc(C)n[nH]1 ZINC001038082952 711952223 /nfs/dbraw/zinc/95/22/23/711952223.db2.gz LUBVYNKQPJSHLV-JTQLQIEISA-N 1 1 234.303 0.708 20 30 BCEDMO C#CCN1CC(N(C)C(=O)C[N@@H+]2CC[C@H](C)C2)C1 ZINC001043871056 711955817 /nfs/dbraw/zinc/95/58/17/711955817.db2.gz NVZRCBZZQLQWBY-LBPRGKRZSA-N 1 1 249.358 0.104 20 30 BCEDMO CC(C)[N@@H+](C)C[C@@H](C)NC(=O)NCCC#N ZINC000359042573 711956346 /nfs/dbraw/zinc/95/63/46/711956346.db2.gz MSJFJYPQQXBQIB-SNVBAGLBSA-N 1 1 226.324 0.928 20 30 BCEDMO C#CCC[N@H+]1CC[C@@H]1CNC(=O)c1ccon1 ZINC001038090759 711959309 /nfs/dbraw/zinc/95/93/09/711959309.db2.gz FRYAQHGIDUXGJG-SNVBAGLBSA-N 1 1 233.271 0.502 20 30 BCEDMO C#CCC[N@@H+]1CC[C@@H]1CNC(=O)c1ccon1 ZINC001038090759 711959310 /nfs/dbraw/zinc/95/93/10/711959310.db2.gz FRYAQHGIDUXGJG-SNVBAGLBSA-N 1 1 233.271 0.502 20 30 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247.298 0.763 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H](N(C)C(=O)c2cc(C)no2)C1 ZINC001032908467 711966843 /nfs/dbraw/zinc/96/68/43/711966843.db2.gz VYHODCINYGMRRF-LLVKDONJSA-N 1 1 247.298 0.763 20 30 BCEDMO C#CC[N@H+]1CC[C@H](N(C)C(=O)c2cc[nH]n2)C1 ZINC001032923509 711968132 /nfs/dbraw/zinc/96/81/32/711968132.db2.gz FUFMQFUZWZFZKC-JTQLQIEISA-N 1 1 232.287 0.189 20 30 BCEDMO C#CC[N@@H+]1CC[C@H](N(C)C(=O)c2cc[nH]n2)C1 ZINC001032923509 711968133 /nfs/dbraw/zinc/96/81/33/711968133.db2.gz FUFMQFUZWZFZKC-JTQLQIEISA-N 1 1 232.287 0.189 20 30 BCEDMO C#CC[N@H+]1CC[C@H](N(C)C(=O)c2ccn[nH]2)C1 ZINC001032923509 711968134 /nfs/dbraw/zinc/96/81/34/711968134.db2.gz FUFMQFUZWZFZKC-JTQLQIEISA-N 1 1 232.287 0.189 20 30 BCEDMO C#CC[N@@H+]1CC[C@H](N(C)C(=O)c2ccn[nH]2)C1 ZINC001032923509 711968135 /nfs/dbraw/zinc/96/81/35/711968135.db2.gz FUFMQFUZWZFZKC-JTQLQIEISA-N 1 1 232.287 0.189 20 30 BCEDMO C#CC[N@H+]1CC[C@H](N(C)C(=O)c2cccn2C)C1 ZINC001032928260 711968701 /nfs/dbraw/zinc/96/87/01/711968701.db2.gz 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385348401 /nfs/dbraw/zinc/34/84/01/385348401.db2.gz PLDCEBRBXSGSPC-JTQLQIEISA-N 1 1 207.277 0.312 20 30 BCEDMO C=CCC[C@@H](O)C[N@H+]1CCN2C(=O)NC[C@H]2C1 ZINC000247628057 385358767 /nfs/dbraw/zinc/35/87/67/385358767.db2.gz UMONGUFFBFQJTA-WDEREUQCSA-N 1 1 239.319 0.023 20 30 BCEDMO C#CCNC(=O)CC[N@@H+]1CCC[C@@H]([C@@H](C)O)C1 ZINC000491671946 385432784 /nfs/dbraw/zinc/43/27/84/385432784.db2.gz OIDLOUUCCQVANQ-VXGBXAGGSA-N 1 1 238.331 0.219 20 30 BCEDMO C[NH+](C)[C@H](C(=O)NCC#N)c1ccccc1 ZINC000170627610 385435686 /nfs/dbraw/zinc/43/56/86/385435686.db2.gz DMROVTTUYVMMRW-NSHDSACASA-N 1 1 217.272 0.929 20 30 BCEDMO C[NH+](C)[C@@H](C(=O)NCC#N)c1ccccc1 ZINC000170627611 385436500 /nfs/dbraw/zinc/43/65/00/385436500.db2.gz DMROVTTUYVMMRW-LLVKDONJSA-N 1 1 217.272 0.929 20 30 BCEDMO CC(C)[N@@H+](C)C[C@H](C)NS(=O)(=O)[C@@H](C)C#N ZINC000309195203 385459860 /nfs/dbraw/zinc/45/98/60/385459860.db2.gz DFPUNHBULZRZQD-UWVGGRQHSA-N 1 1 247.364 0.547 20 30 BCEDMO C=CCNC(=[NH2+])NCCN(C)C1CCCC1 ZINC000171539996 385494760 /nfs/dbraw/zinc/49/47/60/385494760.db2.gz RBVZAWQMHRHTGY-UHFFFAOYSA-N 1 1 224.352 0.951 20 30 BCEDMO C#CCN(CC#N)C(=O)[C@H]1C[C@H]2CCCC[N@H+]2C1 ZINC000368532381 533124988 /nfs/dbraw/zinc/12/49/88/533124988.db2.gz YMZDTTKIDAHZOL-QWHCGFSZSA-N 1 1 245.326 0.846 20 30 BCEDMO N#CC[C@]1(O)CC[N@H+](CCOCC(F)F)C1 ZINC000592152724 385567351 /nfs/dbraw/zinc/56/73/51/385567351.db2.gz BWIUKEGHHZKKNO-JTQLQIEISA-N 1 1 234.246 0.619 20 30 BCEDMO N#CC[C@]1(O)CC[N@@H+](CCOCC(F)F)C1 ZINC000592152724 385567356 /nfs/dbraw/zinc/56/73/56/385567356.db2.gz BWIUKEGHHZKKNO-JTQLQIEISA-N 1 1 234.246 0.619 20 30 BCEDMO Cn1cc(CCC[N@H+]2CC[C@@](O)(CC#N)C2)cn1 ZINC000592146409 385568229 /nfs/dbraw/zinc/56/82/29/385568229.db2.gz HJCCPPOHPOGFCA-ZDUSSCGKSA-N 1 1 248.330 0.703 20 30 BCEDMO C[N@@H+]1CCO[C@@H](C(=O)N2CC[C@](C)(C#N)C2)C1 ZINC000598409734 385612115 /nfs/dbraw/zinc/61/21/15/385612115.db2.gz QRVKRPFXXOJBJM-ZYHUDNBSSA-N 1 1 237.303 0.079 20 30 BCEDMO C[N@H+]1CCO[C@@H](C(=O)N2CC[C@](C)(C#N)C2)C1 ZINC000598409734 385612119 /nfs/dbraw/zinc/61/21/19/385612119.db2.gz QRVKRPFXXOJBJM-ZYHUDNBSSA-N 1 1 237.303 0.079 20 30 BCEDMO CCCNC(=O)C[NH2+][C@@H]1CCC[C@@H]1C#N ZINC000054825305 385664652 /nfs/dbraw/zinc/66/46/52/385664652.db2.gz MXJCMZBAWXHXRV-NXEZZACHSA-N 1 1 209.293 0.794 20 30 BCEDMO C=CCCOCC(=O)N1CC[C@@H]2C[N@H+](C)C[C@@H]21 ZINC000644822384 385643832 /nfs/dbraw/zinc/64/38/32/385643832.db2.gz SFSYMLTTYIELAP-NEPJUHHUSA-N 1 1 238.331 0.742 20 30 BCEDMO C[C@@H]1C[N@@H+](C)[C@@H](C)CN1c1nccc(C#N)n1 ZINC000408455804 385688086 /nfs/dbraw/zinc/68/80/86/385688086.db2.gz FIFZYTKOMFKAHY-VHSXEESVSA-N 1 1 231.303 0.877 20 30 BCEDMO C=CCNC(=O)C[NH2+][C@H](CO)c1ccsc1 ZINC000309573334 385706523 /nfs/dbraw/zinc/70/65/23/385706523.db2.gz NRKMXCCEADFTCS-SNVBAGLBSA-N 1 1 240.328 0.673 20 30 BCEDMO C#CCNC(NC[C@@H](C1CC1)N(C)C)=[NH+]C ZINC000262611033 533140896 /nfs/dbraw/zinc/14/08/96/533140896.db2.gz JFVQTKRWKAOOPY-NSHDSACASA-N 1 1 222.336 0.125 20 30 BCEDMO C#CC[N@@H+](C)CCN1CCOC(C)(C)C1 ZINC000491748241 385798966 /nfs/dbraw/zinc/79/89/66/385798966.db2.gz XUWGIZYTGXKFCR-UHFFFAOYSA-N 1 1 210.321 0.662 20 30 BCEDMO C#CCN(C)CC[N@@H+]1CCOC(C)(C)C1 ZINC000491748241 385798972 /nfs/dbraw/zinc/79/89/72/385798972.db2.gz XUWGIZYTGXKFCR-UHFFFAOYSA-N 1 1 210.321 0.662 20 30 BCEDMO C#CCN(C)CC[N@H+]1CCOC(C)(C)C1 ZINC000491748241 385798975 /nfs/dbraw/zinc/79/89/75/385798975.db2.gz XUWGIZYTGXKFCR-UHFFFAOYSA-N 1 1 210.321 0.662 20 30 BCEDMO C[C@H]1C[C@H](N(C)CC(=O)NCC#N)CC[N@H+]1C ZINC000123470421 385885157 /nfs/dbraw/zinc/88/51/57/385885157.db2.gz NPQKSVCRUIPLDP-WDEREUQCSA-N 1 1 238.335 0.041 20 30 BCEDMO C=C(C)[C@H](CO)[N@H+]1C[C@H](CO)OC(C)(C)C1 ZINC000643253316 385988074 /nfs/dbraw/zinc/98/80/74/385988074.db2.gz JKWIKOQRCHNWBQ-MNOVXSKESA-N 1 1 229.320 0.395 20 30 BCEDMO C#CC[N@@H+]1CCC[C@@](COC)(C(=O)OCC)C1 ZINC000374171548 533154663 /nfs/dbraw/zinc/15/46/63/533154663.db2.gz JBVDBQKEJJHPEL-CYBMUJFWSA-N 1 1 239.315 0.911 20 30 BCEDMO CC[C@@H]1CC[N@H+]1C[C@H](O)CN(C)CCC#N ZINC000414121720 386014210 /nfs/dbraw/zinc/01/42/10/386014210.db2.gz HRDOEIIDIAGXSR-VXGBXAGGSA-N 1 1 225.336 0.677 20 30 BCEDMO CC(C)[C@H]1CC[N@H+]1C[C@@H](O)CN(C)CCC#N ZINC000414157696 386042296 /nfs/dbraw/zinc/04/22/96/386042296.db2.gz YOWAOFQUMDWSIT-QWHCGFSZSA-N 1 1 239.363 0.923 20 30 BCEDMO CC[C@@H](CC#N)[NH2+]CCCS(C)(=O)=O ZINC000038048007 386120690 /nfs/dbraw/zinc/12/06/90/386120690.db2.gz XAJIOYIROKRLIE-VIFPVBQESA-N 1 1 218.322 0.703 20 30 BCEDMO C[C@@H](C#N)C(=O)NCC[N@H+]1CCC[C@@H](C)C1 ZINC000345838879 386122402 /nfs/dbraw/zinc/12/24/02/386122402.db2.gz HUDMLYILOOWHPK-MNOVXSKESA-N 1 1 223.320 0.994 20 30 BCEDMO C=C[C@@H](CO)Nc1[nH]c2ccccc2[nH+]1 ZINC000336729872 386155012 /nfs/dbraw/zinc/15/50/12/386155012.db2.gz JIRADNJHIUFJEZ-QMMMGPOBSA-N 1 1 203.245 0.944 20 30 BCEDMO CCCC[N@@H+](C)CCNC(=O)[C@H](C)C#N ZINC000347119136 386235493 /nfs/dbraw/zinc/23/54/93/386235493.db2.gz WHXROFOLKTWSNS-SNVBAGLBSA-N 1 1 211.309 0.994 20 30 BCEDMO C[C@H]1CN(CC2(C#N)CC2)CC[N@H+]1CCO ZINC000408352666 386198156 /nfs/dbraw/zinc/19/81/56/386198156.db2.gz SYNLAJYYCVCDLH-NSHDSACASA-N 1 1 223.320 0.289 20 30 BCEDMO N#CCCOCC[N@H+]1CCC[C@H](n2ccnn2)C1 ZINC000425504238 386284328 /nfs/dbraw/zinc/28/43/28/386284328.db2.gz KJEHEZJMAKUOGB-LBPRGKRZSA-N 1 1 249.318 0.845 20 30 BCEDMO C#CCNC(=O)N(C)C[C@@H]1CCC[N@@H+](C)C1 ZINC000115779479 533165702 /nfs/dbraw/zinc/16/57/02/533165702.db2.gz SKPSWLPHMIBGGQ-LLVKDONJSA-N 1 1 223.320 0.603 20 30 BCEDMO C[C@H](C#N)S(=O)(=O)N[C@H]1CCC[N@@H+](C)[C@@H]1C ZINC000416457499 386310412 /nfs/dbraw/zinc/31/04/12/386310412.db2.gz OHPSWOKHWSHUTE-BBBLOLIVSA-N 1 1 245.348 0.301 20 30 BCEDMO C[N@@H+](CCC(N)=O)Cc1ccc(C#N)o1 ZINC000289765523 386352941 /nfs/dbraw/zinc/35/29/41/386352941.db2.gz RCEUREVNNOCSLH-UHFFFAOYSA-N 1 1 207.233 0.458 20 30 BCEDMO C=CCC[C@@H](O)C[N@H+]1[C@@H](CO)CC[C@H]1CO ZINC000347315794 386356000 /nfs/dbraw/zinc/35/60/00/386356000.db2.gz RQHLPSYKFUMRLU-GRYCIOLGSA-N 1 1 229.320 0.131 20 30 BCEDMO CN(C[C@@H]1CCC[N@@H+](C)C1)C(=O)NCCC#N ZINC000408364507 386363824 /nfs/dbraw/zinc/36/38/24/386363824.db2.gz CMZGOGUVUPUZAP-LLVKDONJSA-N 1 1 238.335 0.883 20 30 BCEDMO C=C(C)CS(=O)(=O)NCC[N@H+]1CC=CCC1 ZINC000280611366 386367285 /nfs/dbraw/zinc/36/72/85/386367285.db2.gz QKFVYOJXVXWLPJ-UHFFFAOYSA-N 1 1 244.360 0.744 20 30 BCEDMO C=C(C)CS(=O)(=O)NCC[N@@H+]1CC=CCC1 ZINC000280611366 386367292 /nfs/dbraw/zinc/36/72/92/386367292.db2.gz QKFVYOJXVXWLPJ-UHFFFAOYSA-N 1 1 244.360 0.744 20 30 BCEDMO C=CCC[C@@H](O)C[N@@H+](C)[C@@H](C)C(=O)OC ZINC000280796436 386372184 /nfs/dbraw/zinc/37/21/84/386372184.db2.gz RNKABURVASIGJJ-VHSXEESVSA-N 1 1 215.293 0.807 20 30 BCEDMO C=CCC[C@@H](O)C[N@H+](C)[C@@H](C)C(=O)OC ZINC000280796436 386372191 /nfs/dbraw/zinc/37/21/91/386372191.db2.gz RNKABURVASIGJJ-VHSXEESVSA-N 1 1 215.293 0.807 20 30 BCEDMO C=CCN1C[C@@H](C)[N@@H+](CC=C)C[C@@H]1C(=O)OC ZINC000451702454 386387355 /nfs/dbraw/zinc/38/73/55/386387355.db2.gz SNTKPPKOXGGBBA-VXGBXAGGSA-N 1 1 238.331 0.906 20 30 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0.064 20 30 BCEDMO C=CCOCC[N@H+]1CC[C@H](c2nnc[nH]2)C1 ZINC000425552840 386628002 /nfs/dbraw/zinc/62/80/02/386628002.db2.gz SJLFNAJSIHJFFE-JTQLQIEISA-N 1 1 222.292 0.797 20 30 BCEDMO C=C(C)[C@H](CO)[N@H+]1CCC[C@@H](n2ccnn2)C1 ZINC000644947801 386633957 /nfs/dbraw/zinc/63/39/57/386633957.db2.gz NLMHIQXSGKWZTM-NEPJUHHUSA-N 1 1 236.319 0.852 20 30 BCEDMO C=CCNC(=O)C[N@@H+]1CCCC[C@@H]1CO ZINC000049751336 386656295 /nfs/dbraw/zinc/65/62/95/386656295.db2.gz VQLRSVNDXPEAPR-SNVBAGLBSA-N 1 1 212.293 0.135 20 30 BCEDMO C=CCN(CC=C)C(=O)C[N@@H+](CC)CCO ZINC000049754329 386654485 /nfs/dbraw/zinc/65/44/85/386654485.db2.gz BOMFBHOBIDRXCS-UHFFFAOYSA-N 1 1 226.320 0.501 20 30 BCEDMO Cn1nncc1C(=O)N[C@@H]1CC[N@H+](C2CC2)C1 ZINC000328674299 386606451 /nfs/dbraw/zinc/60/64/51/386606451.db2.gz PXMPHKMZLVSYPR-MRVPVSSYSA-N 1 1 235.291 0.356 20 30 BCEDMO CNS(=O)(=O)C[C@@H]1CCC[N@H+]1CCCC#N ZINC000330363711 386673385 /nfs/dbraw/zinc/67/33/85/386673385.db2.gz PUWXUZJSKUYOAR-JTQLQIEISA-N 1 1 245.348 0.304 20 30 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ZINC000848398809 588377584 /nfs/dbraw/zinc/37/75/84/588377584.db2.gz FRPBJWVGXRYJHJ-UHFFFAOYSA-N 1 1 233.319 0.628 20 30 BCEDMO C[C@@H](CO)NN=C1CCC[N@H+]2CCCC[C@H]12 ZINC000848406558 588378527 /nfs/dbraw/zinc/37/85/27/588378527.db2.gz GYXSJODRYYYUIH-CMPLNLGQSA-N 1 1 225.336 0.961 20 30 BCEDMO C[C@@H]1CNC(NN=C2CCCN3CCCC[C@H]23)=[NH+]1 ZINC000848408211 588379245 /nfs/dbraw/zinc/37/92/45/588379245.db2.gz GUUOYFFOXCAZJO-ZYHUDNBSSA-N 1 1 249.362 0.928 20 30 BCEDMO Nc1ncc(C=[NH+]NCCCn2ccnc2)cn1 ZINC000848419281 588382027 /nfs/dbraw/zinc/38/20/27/588382027.db2.gz WTLHBRKMBVIROC-UHFFFAOYSA-N 1 1 245.290 0.269 20 30 BCEDMO C[C@@H](C[NH+]=C(N(C)C)N(C)C)N(C)C ZINC000848996520 588429170 /nfs/dbraw/zinc/42/91/70/588429170.db2.gz BFNZBADTXAFZIK-VIFPVBQESA-N 1 1 200.330 0.416 20 30 BCEDMO C=CCNC(=[NH2+])NC[C@@H]1CCCN1CCCO ZINC000849034244 588444264 /nfs/dbraw/zinc/44/42/64/588444264.db2.gz PBMQLQXZXJZVSR-NSHDSACASA-N 1 1 240.351 0.133 20 30 BCEDMO C#CCNC(=S)N[C@@H]1CC[N@H+](C(C)(C)C)C1 ZINC000849273569 588468655 /nfs/dbraw/zinc/46/86/55/588468655.db2.gz JMWRXINNEPLXGA-SNVBAGLBSA-N 1 1 239.388 0.957 20 30 BCEDMO C#CCNC(=O)N[C@@H]1CC[N@@H+](CC2CC2)C1 ZINC000108536569 588475906 /nfs/dbraw/zinc/47/59/06/588475906.db2.gz DQXBXWWTMHZPLS-LLVKDONJSA-N 1 1 221.304 0.403 20 30 BCEDMO C#CCCCS(=O)(=O)N(C)Cc1cnc[nH]1 ZINC000849406719 588476909 /nfs/dbraw/zinc/47/69/09/588476909.db2.gz AYTFQEACXYUDNN-UHFFFAOYSA-N 1 1 241.316 0.585 20 30 BCEDMO C#CCOCC[N@@H+]1CCC[C@@H](C(=O)OCC)C1 ZINC000851713200 588615935 /nfs/dbraw/zinc/61/59/35/588615935.db2.gz CDCDSEGJDIXOIL-GFCCVEGCSA-N 1 1 239.315 0.911 20 30 BCEDMO C#CCOCC[N@H+](C[C@@H](C)C(=O)OC)C1CC1 ZINC000851748076 588622242 /nfs/dbraw/zinc/62/22/42/588622242.db2.gz ZVHUSXCKBWNZDR-LLVKDONJSA-N 1 1 239.315 0.910 20 30 BCEDMO C#CCOCC[N@H+]1CCC[C@H](N(C)C)C1 ZINC000851748474 588622665 /nfs/dbraw/zinc/62/26/65/588622665.db2.gz RIRWCUOGYJDOLG-LBPRGKRZSA-N 1 1 210.321 0.662 20 30 BCEDMO C#CCOCC[N@@H+]1CCC[C@H](N(C)C)C1 ZINC000851748474 588622666 /nfs/dbraw/zinc/62/26/66/588622666.db2.gz RIRWCUOGYJDOLG-LBPRGKRZSA-N 1 1 210.321 0.662 20 30 BCEDMO C#CCOCC[N@H+]1CCC[C@H](C2OCCO2)C1 ZINC000851749670 588622863 /nfs/dbraw/zinc/62/28/63/588622863.db2.gz JRQBCSLYTPVFTI-LBPRGKRZSA-N 1 1 239.315 0.721 20 30 BCEDMO C#CCOCC[N@H+]1CCC[C@@H](N(C)C)C1 ZINC000851748473 588622875 /nfs/dbraw/zinc/62/28/75/588622875.db2.gz RIRWCUOGYJDOLG-GFCCVEGCSA-N 1 1 210.321 0.662 20 30 BCEDMO C#CCOCC[N@@H+]1CCC[C@@H](N(C)C)C1 ZINC000851748473 588622876 /nfs/dbraw/zinc/62/28/76/588622876.db2.gz RIRWCUOGYJDOLG-GFCCVEGCSA-N 1 1 210.321 0.662 20 30 BCEDMO C#CCOCC[N@@H+]1C[C@H](C(N)=O)CC[C@H]1C ZINC000851751458 588623104 /nfs/dbraw/zinc/62/31/04/588623104.db2.gz NRDNQOKXXRVYRT-GHMZBOCLSA-N 1 1 224.304 0.222 20 30 BCEDMO C#CCOCC[N@@H+]1C[C@@H](C(N)=O)CC[C@H]1C ZINC000851751459 588623254 /nfs/dbraw/zinc/62/32/54/588623254.db2.gz NRDNQOKXXRVYRT-MNOVXSKESA-N 1 1 224.304 0.222 20 30 BCEDMO C#CC[N@@H+](CC)CCc1nnn(C(C)(C)C)n1 ZINC000851799802 588630469 /nfs/dbraw/zinc/63/04/69/588630469.db2.gz SAPNAIZIPWAVPR-UHFFFAOYSA-N 1 1 235.335 0.926 20 30 BCEDMO C#CCOCC[N@@H+]1CCO[C@@H]([C@H]2CCCO2)C1 ZINC000851808644 588631936 /nfs/dbraw/zinc/63/19/36/588631936.db2.gz ONNDGRQOBVNHCQ-CHWSQXEVSA-N 1 1 239.315 0.516 20 30 BCEDMO C#CCOCC[N@H+]1CCO[C@@H]([C@H]2CCCO2)C1 ZINC000851808644 588631937 /nfs/dbraw/zinc/63/19/37/588631937.db2.gz ONNDGRQOBVNHCQ-CHWSQXEVSA-N 1 1 239.315 0.516 20 30 BCEDMO C#CCOCC[N@@H+](CC(=O)OC)C(C)C ZINC000851826302 588633556 /nfs/dbraw/zinc/63/35/56/588633556.db2.gz HWRJRUVRBSLWNB-UHFFFAOYSA-N 1 1 213.277 0.520 20 30 BCEDMO C#CCOCC[N@H+](CC(=O)OC)C(C)C ZINC000851826302 588633557 /nfs/dbraw/zinc/63/35/57/588633557.db2.gz HWRJRUVRBSLWNB-UHFFFAOYSA-N 1 1 213.277 0.520 20 30 BCEDMO C#CCOCC[N@H+]1CCC2(C1)OCCO2 ZINC000851839081 588634262 /nfs/dbraw/zinc/63/42/62/588634262.db2.gz DGKSJBHBYCKILS-UHFFFAOYSA-N 1 1 211.261 0.085 20 30 BCEDMO C#CCOCC[N@@H+]1CC[C@H](OCCOCC)C1 ZINC000851862718 588636051 /nfs/dbraw/zinc/63/60/51/588636051.db2.gz DXMZRIYBGMULKW-ZDUSSCGKSA-N 1 1 241.331 0.764 20 30 BCEDMO C#CCOCC[N@H+]1CCOC2(CCC2)C1 ZINC000851883356 588639468 /nfs/dbraw/zinc/63/94/68/588639468.db2.gz FREDXPUEWFQKBN-UHFFFAOYSA-N 1 1 209.289 0.891 20 30 BCEDMO C#CCOCC[N@@H+]1C[C@H](C)N(C)C[C@@H]1C ZINC000851887668 588640367 /nfs/dbraw/zinc/64/03/67/588640367.db2.gz SVSLONPFSQRRDM-RYUDHWBXSA-N 1 1 210.321 0.661 20 30 BCEDMO C#CCOCCN1C[C@H](C)[N@@H+](C)C[C@@H]1C ZINC000851887668 588640368 /nfs/dbraw/zinc/64/03/68/588640368.db2.gz SVSLONPFSQRRDM-RYUDHWBXSA-N 1 1 210.321 0.661 20 30 BCEDMO C#CCOCCN1C[C@H](C)[N@H+](C)C[C@@H]1C ZINC000851887668 588640369 /nfs/dbraw/zinc/64/03/69/588640369.db2.gz SVSLONPFSQRRDM-RYUDHWBXSA-N 1 1 210.321 0.661 20 30 BCEDMO C#CCOCC[N@H+]1CC[C@@H](C)C[C@H]1C(=O)OC ZINC000851950139 588646976 /nfs/dbraw/zinc/64/69/76/588646976.db2.gz MJYKICIKYFHVHL-NEPJUHHUSA-N 1 1 239.315 0.910 20 30 BCEDMO C#CCOCC[N@@H+]1CC[C@@H](C)C[C@H]1C(=O)OC ZINC000851950139 588646977 /nfs/dbraw/zinc/64/69/77/588646977.db2.gz MJYKICIKYFHVHL-NEPJUHHUSA-N 1 1 239.315 0.910 20 30 BCEDMO C=CC[N@H+](C)C[C@](O)(C(N)=O)c1ccccc1 ZINC000851953739 588647335 /nfs/dbraw/zinc/64/73/35/588647335.db2.gz FAKTUFFXQJROGN-CYBMUJFWSA-N 1 1 234.299 0.477 20 30 BCEDMO C#CCOCC[N@H+]1CC[C@@H](C)[C@H](OC)C1 ZINC000851970715 588649593 /nfs/dbraw/zinc/64/95/93/588649593.db2.gz JBJBJCQMTCDEEY-VXGBXAGGSA-N 1 1 211.305 0.993 20 30 BCEDMO C=CCC[N@H+](C)C[C@](O)(C(N)=O)c1ccccc1 ZINC000851974163 588650028 /nfs/dbraw/zinc/65/00/28/588650028.db2.gz UAKZOPVLTAOTSQ-CQSZACIVSA-N 1 1 248.326 0.867 20 30 BCEDMO C=CC[N@H+](CCOC)C[C@@H]1CCC(=O)O1 ZINC000851980205 588651005 /nfs/dbraw/zinc/65/10/05/588651005.db2.gz QNRUDSHAAXTYKH-JTQLQIEISA-N 1 1 213.277 0.826 20 30 BCEDMO C#CCOCC[N@@H+]1CC[C@@H]2NC(=O)OC[C@H]2C1 ZINC000852008534 588654716 /nfs/dbraw/zinc/65/47/16/588654716.db2.gz KJVUFNNUQVDDLN-MNOVXSKESA-N 1 1 238.287 0.067 20 30 BCEDMO C#CCOCC[N@H+]1CC[C@@](F)(CO)C1 ZINC000852020167 588655828 /nfs/dbraw/zinc/65/58/28/588655828.db2.gz SASMUYVELLLMON-JTQLQIEISA-N 1 1 201.241 0.043 20 30 BCEDMO C#CCOCC[N@@H+]1CC[C@@](F)(CO)C1 ZINC000852020167 588655829 /nfs/dbraw/zinc/65/58/29/588655829.db2.gz SASMUYVELLLMON-JTQLQIEISA-N 1 1 201.241 0.043 20 30 BCEDMO C#CCOCC[N@@H+]1CCOC[C@H]1[C@H]1CCCO1 ZINC000852039458 588657196 /nfs/dbraw/zinc/65/71/96/588657196.db2.gz FPXRJLVULCVVPB-QWHCGFSZSA-N 1 1 239.315 0.516 20 30 BCEDMO C#CCOCC[N@H+]1CCOC[C@H]1[C@H]1CCCO1 ZINC000852039458 588657197 /nfs/dbraw/zinc/65/71/97/588657197.db2.gz FPXRJLVULCVVPB-QWHCGFSZSA-N 1 1 239.315 0.516 20 30 BCEDMO C#CCOCC[N@@H+]1CCC[C@@H](CO)CC1 ZINC000852094387 588661623 /nfs/dbraw/zinc/66/16/23/588661623.db2.gz YYIJKLJMDYRYNF-GFCCVEGCSA-N 1 1 211.305 0.731 20 30 BCEDMO C=C[C@@H]1OCCC[C@H]1[NH2+]Cc1cnon1 ZINC000852138626 588666459 /nfs/dbraw/zinc/66/64/59/588666459.db2.gz PZCFNSSXVWKNIF-ZJUUUORDSA-N 1 1 209.249 0.893 20 30 BCEDMO C=CC[N@H+](CC(=O)NCCC#N)[C@H](C)COC ZINC000852357673 588679851 /nfs/dbraw/zinc/67/98/51/588679851.db2.gz HATFBNXCQZJMDR-LLVKDONJSA-N 1 1 239.319 0.539 20 30 BCEDMO C=CC[N@@H+](CC(=O)NCCC#N)[C@H](C)COC ZINC000852357673 588679852 /nfs/dbraw/zinc/67/98/52/588679852.db2.gz HATFBNXCQZJMDR-LLVKDONJSA-N 1 1 239.319 0.539 20 30 BCEDMO C=C(C)[C@H](CO)[N@H+]1CC[C@H](N2CCOC2=O)C1 ZINC000852435711 588682035 /nfs/dbraw/zinc/68/20/35/588682035.db2.gz AHBZDAYQYHEBBX-QWRGUYRKSA-N 1 1 240.303 0.450 20 30 BCEDMO C[C@@H](C#N)OCC[N@@H+](C)C[C@@H]1COCCO1 ZINC000852495371 588685333 /nfs/dbraw/zinc/68/53/33/588685333.db2.gz JPNKHXZWPCBLOP-WDEREUQCSA-N 1 1 228.292 0.262 20 30 BCEDMO C#CCNC(=O)[C@@H](C)[N@@H+](C)CC1=CCCOC1 ZINC000852518846 588687659 /nfs/dbraw/zinc/68/76/59/588687659.db2.gz QBIIWFMZTUAHPY-LLVKDONJSA-N 1 1 236.315 0.403 20 30 BCEDMO C#CCNC(=O)CC[N@@H+]1C[C@@H]2COC[C@@]2(C)C1 ZINC000852536499 588688491 /nfs/dbraw/zinc/68/84/91/588688491.db2.gz VZSIRULPXARVKC-DGCLKSJQSA-N 1 1 236.315 0.094 20 30 BCEDMO C#CCOCC[N@@H+]1C[C@@H]2COC[C@]2(C)C1 ZINC000852535783 588688823 /nfs/dbraw/zinc/68/88/23/588688823.db2.gz KUELJJIUYZUROG-NEPJUHHUSA-N 1 1 209.289 0.605 20 30 BCEDMO C[C@@H](C#N)OCC[N@H+]1CC[C@@]2(O)C[C@H]2C1 ZINC000852538335 588689311 /nfs/dbraw/zinc/68/93/11/588689311.db2.gz ZFODXHMNLMDDHD-GARJFASQSA-N 1 1 210.277 0.372 20 30 BCEDMO CC[C@H](C#N)C(=O)N1CC[N@H+](C)[C@H](C)C1 ZINC000110748557 588692974 /nfs/dbraw/zinc/69/29/74/588692974.db2.gz WPQYRXPVHGMMHP-NXEZZACHSA-N 1 1 209.293 0.699 20 30 BCEDMO CC[C@H](C#N)C(=O)N1CC[N@@H+](C)[C@H](C)C1 ZINC000110748557 588692975 /nfs/dbraw/zinc/69/29/75/588692975.db2.gz WPQYRXPVHGMMHP-NXEZZACHSA-N 1 1 209.293 0.699 20 30 BCEDMO C#CCNC(=O)[C@H](C)[N@H+]1CC[C@H]2C[C@H]2C1 ZINC000852636636 588693584 /nfs/dbraw/zinc/69/35/84/588693584.db2.gz YUZFMVAYULBKGB-DCAQKATOSA-N 1 1 206.289 0.466 20 30 BCEDMO C#CCNC(=O)CC[N@H+]1CC[C@H]2COC[C@H]2C1 ZINC000852664477 588694409 /nfs/dbraw/zinc/69/44/09/588694409.db2.gz HRCZLDUXNYIVJZ-NWDGAFQWSA-N 1 1 236.315 0.094 20 30 BCEDMO C[C@@H](C#N)OCC[N@H+]1CCC2(COC2)C1 ZINC000852682939 588695323 /nfs/dbraw/zinc/69/53/23/588695323.db2.gz CNLJQDWEDCIPSD-JTQLQIEISA-N 1 1 210.277 0.637 20 30 BCEDMO C#CCOCC[N@@H+]1C[C@@H](C)[C@@](C)(CO)C1 ZINC000852705564 588697383 /nfs/dbraw/zinc/69/73/83/588697383.db2.gz YIGUXHVEDSLASP-VXGBXAGGSA-N 1 1 211.305 0.587 20 30 BCEDMO C#CCNC(=O)CNC(C)(C)C[N@H+](C)CCC ZINC000852715462 588697461 /nfs/dbraw/zinc/69/74/61/588697461.db2.gz OEFDRAJHUVEDDC-UHFFFAOYSA-N 1 1 239.363 0.446 20 30 BCEDMO C#CCNC(=O)C[NH2+]C(C)(C)CN(C)CCC ZINC000852715462 588697462 /nfs/dbraw/zinc/69/74/62/588697462.db2.gz OEFDRAJHUVEDDC-UHFFFAOYSA-N 1 1 239.363 0.446 20 30 BCEDMO C#CCC[N@H+](CCOC)Cc1cn[nH]c1 ZINC000852749436 588698550 /nfs/dbraw/zinc/69/85/50/588698550.db2.gz YBLJVQKGLUFBQE-UHFFFAOYSA-N 1 1 207.277 0.881 20 30 BCEDMO C[C@H]1CN(C(=O)C#CC2CC[NH2+]CC2)C[C@H](C)N1 ZINC000852796872 588703544 /nfs/dbraw/zinc/70/35/44/588703544.db2.gz ILGQGECCERYGHV-RYUDHWBXSA-N 1 1 249.358 0.198 20 30 BCEDMO Cc1c[nH+]cn1CC(=O)OCC1(C#N)COC1 ZINC000860773968 589119611 /nfs/dbraw/zinc/11/96/11/589119611.db2.gz HOIBEWSVUVHMLS-UHFFFAOYSA-N 1 1 235.243 0.275 20 30 BCEDMO C#C[C@H](NC(=O)Cn1c[nH+]cc1C)[C@@H]1CCCO1 ZINC000860941813 589135653 /nfs/dbraw/zinc/13/56/53/589135653.db2.gz AXJRGMUZCLYWMK-RYUDHWBXSA-N 1 1 247.298 0.489 20 30 BCEDMO Cn1cc(C#N)cc1C(=O)OCC[NH+]1CCC1 ZINC000861387412 589162556 /nfs/dbraw/zinc/16/25/56/589162556.db2.gz DOZVBXGMOXIPGJ-UHFFFAOYSA-N 1 1 233.271 0.759 20 30 BCEDMO Cn1c(C#N)ccc1C(=O)OCC[NH+]1CCC1 ZINC000861390351 589164122 /nfs/dbraw/zinc/16/41/22/589164122.db2.gz DUDMHOVHIVHZDN-UHFFFAOYSA-N 1 1 233.271 0.759 20 30 BCEDMO C#CC[C@@H]1CC[N@@H+](Cc2cnn(C)n2)C1 ZINC000862448523 589215478 /nfs/dbraw/zinc/21/54/78/589215478.db2.gz ZNQDAYDUKKKBFK-SNVBAGLBSA-N 1 1 204.277 0.660 20 30 BCEDMO C#CC[C@@H]1CC[N@H+](Cc2cnn(C)n2)C1 ZINC000862448523 589215480 /nfs/dbraw/zinc/21/54/80/589215480.db2.gz ZNQDAYDUKKKBFK-SNVBAGLBSA-N 1 1 204.277 0.660 20 30 BCEDMO C#CC[C@@H]1CCN(C(=O)[C@@H]2CC[N@H+](C)C2)C1 ZINC000862566318 589223248 /nfs/dbraw/zinc/22/32/48/589223248.db2.gz LUXNDYLWHOBHGA-VXGBXAGGSA-N 1 1 220.316 0.810 20 30 BCEDMO C=C(CO)C(=O)NC[C@H]1CCCC[N@H+](C)C1 ZINC000862794171 589241402 /nfs/dbraw/zinc/24/14/02/589241402.db2.gz XYPXXAVSRQCBKC-LLVKDONJSA-N 1 1 226.320 0.383 20 30 BCEDMO C[C@@H](C#N)CNN=C1C[N@H+]2C[C@@H]1CCC2 ZINC000863103978 589256162 /nfs/dbraw/zinc/25/61/62/589256162.db2.gz PQIAYKKNZKYZPE-UWVGGRQHSA-N 1 1 206.293 0.817 20 30 BCEDMO C#CCNC(=S)NC[C@H]1CCCC[N@H+](C)C1 ZINC000863218525 589272217 /nfs/dbraw/zinc/27/22/17/589272217.db2.gz WYGRLMYMQNPINK-LLVKDONJSA-N 1 1 239.388 0.816 20 30 BCEDMO C#CC[C@@H](COC)[NH2+][C@@H](C(N)=O)c1ccccc1 ZINC000863391226 589286142 /nfs/dbraw/zinc/28/61/42/589286142.db2.gz QQJGPRZHLYAIIE-QWHCGFSZSA-N 1 1 246.310 0.841 20 30 BCEDMO N#CC1(C[C@H](O)C[NH2+]Cc2ccon2)CC1 ZINC000863551570 589298437 /nfs/dbraw/zinc/29/84/37/589298437.db2.gz KNIRYNZVSDZFCW-JTQLQIEISA-N 1 1 221.260 0.819 20 30 BCEDMO C=CCNC(=O)Cc1noc([C@H](C)[NH2+]CC)n1 ZINC000863667634 589309091 /nfs/dbraw/zinc/30/90/91/589309091.db2.gz HYNASBRVGDGBGD-QMMMGPOBSA-N 1 1 238.291 0.585 20 30 BCEDMO C#CC[C@@H](CCOC)NC(=O)[C@H]1CCC[N@H+]1C ZINC000863786525 589318024 /nfs/dbraw/zinc/31/80/24/589318024.db2.gz CBOPKIJCXMAKEJ-NWDGAFQWSA-N 1 1 238.331 0.625 20 30 BCEDMO C#CCC(C)(C)C(=O)NCC[N@H+]1CC[C@H](O)C1 ZINC000863833916 589322214 /nfs/dbraw/zinc/32/22/14/589322214.db2.gz XZABMAHRMIOCBM-NSHDSACASA-N 1 1 238.331 0.219 20 30 BCEDMO C=CCNC(=O)N1CC[C@H]2[C@H](CC[N@@H+]2C)C1 ZINC000864422397 589361343 /nfs/dbraw/zinc/36/13/43/589361343.db2.gz INGPGCFFNUSQLY-MNOVXSKESA-N 1 1 223.320 0.908 20 30 BCEDMO C=CCNC(=O)N1CC[C@@H]2[C@H](CC[N@@H+]2C)C1 ZINC000864422396 589361460 /nfs/dbraw/zinc/36/14/60/589361460.db2.gz INGPGCFFNUSQLY-GHMZBOCLSA-N 1 1 223.320 0.908 20 30 BCEDMO C[C@H]1CN(C(=O)c2coc(C#N)c2)CC[N@@H+]1C ZINC000866098439 589475905 /nfs/dbraw/zinc/47/59/05/589475905.db2.gz RZNUZEXADSHFCY-VIFPVBQESA-N 1 1 233.271 0.927 20 30 BCEDMO C[C@H]1CN(C(=O)c2coc(C#N)c2)CC[N@H+]1C ZINC000866098439 589475906 /nfs/dbraw/zinc/47/59/06/589475906.db2.gz RZNUZEXADSHFCY-VIFPVBQESA-N 1 1 233.271 0.927 20 30 BCEDMO C#CCCNS(=O)(=O)CC1([NH+](C)C)CC1 ZINC000866784980 589518904 /nfs/dbraw/zinc/51/89/04/589518904.db2.gz MHUVFOCDLUDBPI-UHFFFAOYSA-N 1 1 230.333 0.023 20 30 BCEDMO CC#CCNC(=O)N1CC[C@H]2[C@H](CC[N@H+]2C)C1 ZINC000868454271 589558667 /nfs/dbraw/zinc/55/86/67/589558667.db2.gz AOSWPGGYTNUVGQ-NEPJUHHUSA-N 1 1 235.331 0.745 20 30 BCEDMO C[N@H+]1C[C@H]2CCN(C(=O)c3coc(C#N)c3)[C@H]2C1 ZINC000868519459 589562201 /nfs/dbraw/zinc/56/22/01/589562201.db2.gz BTGVTLSGNOMFBK-SKDRFNHKSA-N 1 1 245.282 0.927 20 30 BCEDMO C=CCCC(=O)N[C@H]1CC[N@H+](CC(C)(C)O)C1 ZINC000869781846 589629818 /nfs/dbraw/zinc/62/98/18/589629818.db2.gz YLYHFZPZNCHUSM-NSHDSACASA-N 1 1 240.347 0.914 20 30 BCEDMO C[C@H](C#N)C(=O)N[C@H]1CC[N@@H+](CC(C)(C)O)C1 ZINC000869780891 589629871 /nfs/dbraw/zinc/62/98/71/589629871.db2.gz WHXUBIDUJJPPIW-ZJUUUORDSA-N 1 1 239.319 0.107 20 30 BCEDMO C=C(CC)CO[NH+]=C(N)CCS(C)(=O)=O 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589916343 /nfs/dbraw/zinc/91/63/43/589916343.db2.gz MCQVNLFMHTVYBD-QMMMGPOBSA-N 1 1 205.265 0.969 20 30 BCEDMO C[C@H]1C(N=Nc2nccn(C)c2=O)CC[N@H+]1C ZINC000872355347 589917173 /nfs/dbraw/zinc/91/71/73/589917173.db2.gz TWVHLXBNCPGFDP-QMMMGPOBSA-N 1 1 235.291 0.272 20 30 BCEDMO CCC(N=NC1=[NH+]CCN1)[C@H]1CCCOC1 ZINC000872385730 589929445 /nfs/dbraw/zinc/92/94/45/589929445.db2.gz OCBKEFSROXPBMS-VIFPVBQESA-N 1 1 224.308 0.728 20 30 BCEDMO CC(CCc1cccnc1)N=NC1=[NH+]CCN1 ZINC000872385880 589929567 /nfs/dbraw/zinc/92/95/67/589929567.db2.gz STTIFJALRWSMNW-UHFFFAOYSA-N 1 1 231.303 0.939 20 30 BCEDMO Nc1ncc2c(n1)CCCC2=[NH+]N1CCC1 ZINC000872398281 589934904 /nfs/dbraw/zinc/93/49/04/589934904.db2.gz LZIXUBJBCBWGJL-UHFFFAOYSA-N 1 1 217.276 0.805 20 30 BCEDMO Cc1cc(N=NC2CC[N@@H+](C)[C@H]2C)nc(N)n1 ZINC000872421714 589938185 /nfs/dbraw/zinc/93/81/85/589938185.db2.gz VOHSMQQVDUSERX-QMMMGPOBSA-N 1 1 234.307 0.859 20 30 BCEDMO CC#CC(=O)N1CC[C@H]2[C@H]1CCC[N@H+]2C ZINC000874827026 590138390 /nfs/dbraw/zinc/13/83/90/590138390.db2.gz AHGBVLIPEWPZDT-WDEREUQCSA-N 1 1 206.289 0.705 20 30 BCEDMO C=CCONC(=O)N1CC[C@@H]2[C@@H](CC[N@@H+]2C)C1 ZINC000875649703 590167539 /nfs/dbraw/zinc/16/75/39/590167539.db2.gz VJHPKNGTYICGDU-WDEREUQCSA-N 1 1 239.319 0.840 20 30 BCEDMO C#CC[N@@H+](CC#CC)C[C@]1(OC)CCOC1 ZINC000876751145 590237802 /nfs/dbraw/zinc/23/78/02/590237802.db2.gz YIGWAQJXESOJHQ-CYBMUJFWSA-N 1 1 221.300 0.750 20 30 BCEDMO C#C[C@H](CC)[NH2+]Cc1cc(C(=O)OC)no1 ZINC000877513572 590344882 /nfs/dbraw/zinc/34/48/82/590344882.db2.gz YRKHLGRSBRYACW-MRVPVSSYSA-N 1 1 222.244 0.963 20 30 BCEDMO Cc1cc(C[N@H+]2CC[C@@H](O)[C@@H](O)C2)ccc1C#N ZINC000877749395 590412953 /nfs/dbraw/zinc/41/29/53/590412953.db2.gz JKICQCSJIYJNJG-KGLIPLIRSA-N 1 1 246.310 0.794 20 30 BCEDMO C[N@@H+](CCS(N)(=O)=O)CC(C)(C)CCC#N ZINC000877826860 590429036 /nfs/dbraw/zinc/42/90/36/590429036.db2.gz IOUYGODFIJNVLX-UHFFFAOYSA-N 1 1 247.364 0.537 20 30 BCEDMO C=CC[C@@H](C(=O)OC)[N@H+]1CCC[C@@H](CO)C1 ZINC000877934573 590450709 /nfs/dbraw/zinc/45/07/09/590450709.db2.gz CRQPICAZKVGJQX-MNOVXSKESA-N 1 1 227.304 0.808 20 30 BCEDMO C=CC[C@H](C(=O)OC)[N@@H+]1CC[C@H](C(=O)OC)C1 ZINC000877975221 590464460 /nfs/dbraw/zinc/46/44/60/590464460.db2.gz HIHYPHNEVLYSEJ-VHSXEESVSA-N 1 1 241.287 0.599 20 30 BCEDMO C=CC[C@H](C(=O)OC)[N@H+]1CC[C@H](C(=O)OC)C1 ZINC000877975221 590464461 /nfs/dbraw/zinc/46/44/61/590464461.db2.gz HIHYPHNEVLYSEJ-VHSXEESVSA-N 1 1 241.287 0.599 20 30 BCEDMO CC[N@H+](C[C@@H](C)C#N)C[C@H](O)CC(C)(C)O ZINC000878021659 590472860 /nfs/dbraw/zinc/47/28/60/590472860.db2.gz NFYAOAPSZMWGNF-WDEREUQCSA-N 1 1 228.336 0.990 20 30 BCEDMO CC[N@@H+](C[C@@H](C)C#N)C[C@H](O)CC(C)(C)O ZINC000878021659 590472861 /nfs/dbraw/zinc/47/28/61/590472861.db2.gz NFYAOAPSZMWGNF-WDEREUQCSA-N 1 1 228.336 0.990 20 30 BCEDMO C#CCCCCC[N@H+]1CCO[C@H](C(N)=O)C1 ZINC000878018545 590473193 /nfs/dbraw/zinc/47/31/93/590473193.db2.gz QFLPXQFJPRWHFO-NSHDSACASA-N 1 1 224.304 0.366 20 30 BCEDMO C[C@H](C#N)C[N@H+](C)C[C@@H](O)CC(C)(C)O 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ZINC000878260181 590530918 /nfs/dbraw/zinc/53/09/18/590530918.db2.gz ROIGZGGHXIWZNK-UHFFFAOYSA-N 1 1 248.330 0.780 20 30 BCEDMO C#CCCCCC[N@H+]1CCn2c(CO)nnc2C1 ZINC000878260181 590530921 /nfs/dbraw/zinc/53/09/21/590530921.db2.gz ROIGZGGHXIWZNK-UHFFFAOYSA-N 1 1 248.330 0.780 20 30 BCEDMO C=CC[C@@H](C(=O)OC)[N@H+]1CCC[C@](C)(O)C1 ZINC000878328258 590547859 /nfs/dbraw/zinc/54/78/59/590547859.db2.gz FZXCTFFXQHDNSX-JQWIXIFHSA-N 1 1 227.304 0.951 20 30 BCEDMO C=CC[C@H](C)[N@H+]1CCN2CCOC[C@@H]2C1 ZINC000878429153 590565842 /nfs/dbraw/zinc/56/58/42/590565842.db2.gz BKIAFIOPPMBDIL-RYUDHWBXSA-N 1 1 210.321 0.967 20 30 BCEDMO C=CC[N@H+](CCOC)C[C@@H](O)CC(C)(C)O ZINC000878503672 590581471 /nfs/dbraw/zinc/58/14/71/590581471.db2.gz WBMLUJUQMMMYNF-NSHDSACASA-N 1 1 231.336 0.643 20 30 BCEDMO C=CC[C@@H](C(=O)OC)[N@@H+]1C[C@@H](OC)[C@@H](OC)C1 ZINC000878505351 590581751 /nfs/dbraw/zinc/58/17/51/590581751.db2.gz HAJXWJMBMGMXKH-GARJFASQSA-N 1 1 243.303 0.450 20 30 BCEDMO C=CC[C@@H](C(=O)OC)[N@H+]1C[C@@H](OC)[C@@H](OC)C1 ZINC000878505351 590581752 /nfs/dbraw/zinc/58/17/52/590581752.db2.gz HAJXWJMBMGMXKH-GARJFASQSA-N 1 1 243.303 0.450 20 30 BCEDMO C#CC(C)(C)[N@H+](C)CCc1nnnn1C ZINC000878514277 590584909 /nfs/dbraw/zinc/58/49/09/590584909.db2.gz QTARZJCUWZRXGK-UHFFFAOYSA-N 1 1 207.281 0.096 20 30 BCEDMO C#CC(C)(C)[N@@H+](C)C[C@H](O)CC(C)(C)O ZINC000878514239 590584986 /nfs/dbraw/zinc/58/49/86/590584986.db2.gz PNAJQPVCWQRLSL-SNVBAGLBSA-N 1 1 213.321 0.852 20 30 BCEDMO C=CC[C@H](C(=O)OC)[N@H+]1C[C@H](O)C(C)(C)C1 ZINC000878532176 590587395 /nfs/dbraw/zinc/58/73/95/590587395.db2.gz QATLYPYCVUKLDV-ZJUUUORDSA-N 1 1 227.304 0.807 20 30 BCEDMO C=CC[C@H](C(=O)OC)[N@H+]1CC[C@@](C)(C(N)=O)C1 ZINC000878543699 590589468 /nfs/dbraw/zinc/58/94/68/590589468.db2.gz GUCCSXMOLMCGBZ-BXKDBHETSA-N 1 1 240.303 0.301 20 30 BCEDMO C=CC[C@H](C(=O)OC)[N@@H+](CCO)CC1CC1 ZINC000878602213 590595253 /nfs/dbraw/zinc/59/52/53/590595253.db2.gz SOTIZYODXCUCFG-LLVKDONJSA-N 1 1 227.304 0.808 20 30 BCEDMO C#C[C@](C)(CC)[NH2+]Cc1nnc2c(=O)[nH]ccn12 ZINC000878663126 590605381 /nfs/dbraw/zinc/60/53/81/590605381.db2.gz VPOQZPOPVQIGEK-GFCCVEGCSA-N 1 1 245.286 0.309 20 30 BCEDMO COC[C@@H](C)[NH+]1CCC(C#N)(C(=O)OC)CC1 ZINC000878677233 590607902 /nfs/dbraw/zinc/60/79/02/590607902.db2.gz DIVRIYPTYLHEDB-SNVBAGLBSA-N 1 1 240.303 0.800 20 30 BCEDMO C=CC[C@H](C)[N@@H+]1C[C@H](C(=O)OC)C[C@H](O)C1 ZINC000878769897 590620296 /nfs/dbraw/zinc/62/02/96/590620296.db2.gz KFUXGAXUFLIBHN-AXFHLTTASA-N 1 1 227.304 0.807 20 30 BCEDMO COCCS(=O)(=O)CCC[NH2+][C@@H](C)CC#N ZINC000878816852 590627179 /nfs/dbraw/zinc/62/71/79/590627179.db2.gz MFDZNBDVEXYOFW-JTQLQIEISA-N 1 1 248.348 0.329 20 30 BCEDMO C#CC[NH+]1CCC(c2nnc(N)o2)CC1 ZINC000878815426 590627495 /nfs/dbraw/zinc/62/74/95/590627495.db2.gz DGFIYCNKOHRHAE-UHFFFAOYSA-N 1 1 206.249 0.464 20 30 BCEDMO C[C@H](CC#N)[NH2+]C[C@@H]1CC2(CC2)C(=O)O1 ZINC000878819722 590627648 /nfs/dbraw/zinc/62/76/48/590627648.db2.gz BJHHKGCYISYQBZ-BDAKNGLRSA-N 1 1 208.261 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ZINC000379782370 712398785 /nfs/dbraw/zinc/39/87/85/712398785.db2.gz CVTMZPQYLGBXCM-MXWKQRLJSA-N 1 1 210.277 0.778 20 30 BCEDMO CC[N@@H+](C)C[C@@H](O)CN1CCC[C@H](C#N)C1 ZINC000390610674 712421483 /nfs/dbraw/zinc/42/14/83/712421483.db2.gz ZPCNDJPZAKNGSK-VXGBXAGGSA-N 1 1 225.336 0.535 20 30 BCEDMO CS(=O)(=O)[C@H]1C[C@H]([NH2+]CCC#N)C1 ZINC000714251412 712480618 /nfs/dbraw/zinc/48/06/18/712480618.db2.gz ZYGMFRFTFGKIQD-ZKCHVHJHSA-N 1 1 202.279 0.065 20 30 BCEDMO CC(=[NH+]N[C@@H]1CCOC1)c1csc(N)n1 ZINC000379808286 712605730 /nfs/dbraw/zinc/60/57/30/712605730.db2.gz OQVPMGWDDPHSBU-SSDOTTSWSA-N 1 1 226.305 0.658 20 30 BCEDMO C=CCC1(O)CC[NH+](CCS(C)(=O)=O)CC1 ZINC000717396296 712654057 /nfs/dbraw/zinc/65/40/57/712654057.db2.gz FHSLRACVRVHVHH-UHFFFAOYSA-N 1 1 247.360 0.434 20 30 BCEDMO C=C[C@H](C(=O)OC)N1[C@@H]2CC[C@H]1C[N@@H+](C)CC2 ZINC000717491865 712659828 /nfs/dbraw/zinc/65/98/28/712659828.db2.gz JRQKYYDETJLNIZ-GRYCIOLGSA-N 1 1 238.331 0.883 20 30 BCEDMO C#CC[C@@H](CO)[NH2+]Cc1nccn1C1CC1 ZINC000717698343 712665372 /nfs/dbraw/zinc/66/53/72/712665372.db2.gz DRAZOCJZUVNCHW-JTQLQIEISA-N 1 1 219.288 0.692 20 30 BCEDMO C#CC[C@H](CO)[NH2+]Cc1cnn(C)c1Cl ZINC000717841302 712691782 /nfs/dbraw/zinc/69/17/82/712691782.db2.gz RRUNGGZTMOAOMO-SECBINFHSA-N 1 1 227.695 0.547 20 30 BCEDMO C#CC[N@H+](C)CCCNC(=O)[C@H]1C[C@H](C)CO1 ZINC000718398914 712756739 /nfs/dbraw/zinc/75/67/39/712756739.db2.gz SVQPZYYQHVLAOF-NWDGAFQWSA-N 1 1 238.331 0.483 20 30 BCEDMO C[C@@H]1[C@@H](Nc2ccnc(C#N)c2)CC[N@H+]1C ZINC000719604365 712815960 /nfs/dbraw/zinc/81/59/60/712815960.db2.gz UZGAKNLELLHSHW-SKDRFNHKSA-N 1 1 216.288 0.880 20 30 BCEDMO C#CCC[N@@H+]1CC[C@@H]1CNC(=O)c1cccnc1 ZINC001038014296 712898344 /nfs/dbraw/zinc/89/83/44/712898344.db2.gz ASRGFSPLDGYKHV-CYBMUJFWSA-N 1 1 243.310 0.909 20 30 BCEDMO C#CC[N@H+]1CC[C@H](NC(=O)[C@H]2CCC2(F)F)C1 ZINC001014887602 710613012 /nfs/dbraw/zinc/61/30/12/710613012.db2.gz BSNGFPWQRWOBQF-VHSXEESVSA-N 1 1 242.269 0.855 20 30 BCEDMO C#CC[N@@H+]1CC[C@H](NC(=O)[C@H]2CCC2(F)F)C1 ZINC001014887602 710613021 /nfs/dbraw/zinc/61/30/21/710613021.db2.gz BSNGFPWQRWOBQF-VHSXEESVSA-N 1 1 242.269 0.855 20 30 BCEDMO C#C[C@@H]([NH2+]Cc1ccnn1C)[C@@H]1CCCO1 ZINC000381482181 710643974 /nfs/dbraw/zinc/64/39/74/710643974.db2.gz FGKOMAQTBUUREZ-NEPJUHHUSA-N 1 1 219.288 0.691 20 30 BCEDMO C#C[C@@H]([NH2+]Cc1ccnn1C)[C@H]1CCCO1 ZINC000381482186 710644739 /nfs/dbraw/zinc/64/47/39/710644739.db2.gz FGKOMAQTBUUREZ-VXGBXAGGSA-N 1 1 219.288 0.691 20 30 BCEDMO C=CC[N@@H+]1CC[C@@H]1CNC(=O)C1=COCCO1 ZINC001038022975 712899396 /nfs/dbraw/zinc/89/93/96/712899396.db2.gz FGYNOHSSKXXRKH-SNVBAGLBSA-N 1 1 238.287 0.251 20 30 BCEDMO C=CC[N@H+]1CC[C@@H]1CNC(=O)C1=COCCO1 ZINC001038022975 712899397 /nfs/dbraw/zinc/89/93/97/712899397.db2.gz FGYNOHSSKXXRKH-SNVBAGLBSA-N 1 1 238.287 0.251 20 30 BCEDMO C=CC[N@@H+]1CC[C@@H]1CNC(=O)[C@H]1CCCO1 ZINC001038029372 712899467 /nfs/dbraw/zinc/89/94/67/712899467.db2.gz ZPDGBSOXGMRDRS-GHMZBOCLSA-N 1 1 224.304 0.542 20 30 BCEDMO C=CC[N@H+]1CC[C@@H]1CNC(=O)[C@H]1CCCO1 ZINC001038029372 712899468 /nfs/dbraw/zinc/89/94/68/712899468.db2.gz ZPDGBSOXGMRDRS-GHMZBOCLSA-N 1 1 224.304 0.542 20 30 BCEDMO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1cncnc1 ZINC001038180442 710676985 /nfs/dbraw/zinc/67/69/85/710676985.db2.gz OOYKZZQXSYCVKO-LLVKDONJSA-N 1 1 232.287 0.467 20 30 BCEDMO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1cncnc1 ZINC001038180442 710676987 /nfs/dbraw/zinc/67/69/87/710676987.db2.gz OOYKZZQXSYCVKO-LLVKDONJSA-N 1 1 232.287 0.467 20 30 BCEDMO C=CC[N@H+]1CC[C@H]1CNC(=O)c1ccc(C)nn1 ZINC001038242305 710680087 /nfs/dbraw/zinc/68/00/87/710680087.db2.gz WOLQOTYASDYMDY-NSHDSACASA-N 1 1 246.314 0.775 20 30 BCEDMO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1ccc(C)nn1 ZINC001038242305 710680093 /nfs/dbraw/zinc/68/00/93/710680093.db2.gz WOLQOTYASDYMDY-NSHDSACASA-N 1 1 246.314 0.775 20 30 BCEDMO C=CC[N@H+]1CC[C@H]1CNC(=O)c1cnnn1CC ZINC001038237222 710680972 /nfs/dbraw/zinc/68/09/72/710680972.db2.gz VRSFWAQFVQXSIC-JTQLQIEISA-N 1 1 249.318 0.288 20 30 BCEDMO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1cnnn1CC ZINC001038237222 710680974 /nfs/dbraw/zinc/68/09/74/710680974.db2.gz VRSFWAQFVQXSIC-JTQLQIEISA-N 1 1 249.318 0.288 20 30 BCEDMO C[N@@H+](CCCO)Cc1cncc(C#N)c1 ZINC000721537637 710681164 /nfs/dbraw/zinc/68/11/64/710681164.db2.gz AWPYKDYMOKEREV-UHFFFAOYSA-N 1 1 205.261 0.767 20 30 BCEDMO C=C(C)C[N@@H+]1CC[C@@H]1CNC(=O)c1ncc[nH]1 ZINC001038230703 710681221 /nfs/dbraw/zinc/68/12/21/710681221.db2.gz GFXSEQUTQHCDSF-SNVBAGLBSA-N 1 1 234.303 0.790 20 30 BCEDMO C=C(C)C[N@H+]1CC[C@@H]1CNC(=O)c1ncc[nH]1 ZINC001038230703 710681223 /nfs/dbraw/zinc/68/12/23/710681223.db2.gz GFXSEQUTQHCDSF-SNVBAGLBSA-N 1 1 234.303 0.790 20 30 BCEDMO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1ccc(C)nn1 ZINC001038242304 710681391 /nfs/dbraw/zinc/68/13/91/710681391.db2.gz WOLQOTYASDYMDY-LLVKDONJSA-N 1 1 246.314 0.775 20 30 BCEDMO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccc(C)nn1 ZINC001038242304 710681393 /nfs/dbraw/zinc/68/13/93/710681393.db2.gz WOLQOTYASDYMDY-LLVKDONJSA-N 1 1 246.314 0.775 20 30 BCEDMO C#CCC[N@H+]1CC[C@@H]1CNC(=O)c1ccnnc1 ZINC001038743442 710703121 /nfs/dbraw/zinc/70/31/21/710703121.db2.gz KKFAOSJTXRCRQA-GFCCVEGCSA-N 1 1 244.298 0.304 20 30 BCEDMO C#CCC[N@@H+]1CC[C@@H]1CNC(=O)c1ccnnc1 ZINC001038743442 710703125 /nfs/dbraw/zinc/70/31/25/710703125.db2.gz KKFAOSJTXRCRQA-GFCCVEGCSA-N 1 1 244.298 0.304 20 30 BCEDMO C=C(C)C[N@H+]1CC[C@H]1CNC(=O)c1cnn(C)n1 ZINC001038805616 710707809 /nfs/dbraw/zinc/70/78/09/710707809.db2.gz WECOAVOMDIVDNN-JTQLQIEISA-N 1 1 249.318 0.195 20 30 BCEDMO C=C(C)C[N@@H+]1CC[C@H]1CNC(=O)c1cnn(C)n1 ZINC001038805616 710707812 /nfs/dbraw/zinc/70/78/12/710707812.db2.gz WECOAVOMDIVDNN-JTQLQIEISA-N 1 1 249.318 0.195 20 30 BCEDMO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1ccncn1 ZINC001038820039 710708188 /nfs/dbraw/zinc/70/81/88/710708188.db2.gz CDKWEAGHVVZHGJ-JTQLQIEISA-N 1 1 232.287 0.467 20 30 BCEDMO C=CC[N@H+]1CC[C@H]1CNC(=O)c1ccncn1 ZINC001038820039 710708189 /nfs/dbraw/zinc/70/81/89/710708189.db2.gz CDKWEAGHVVZHGJ-JTQLQIEISA-N 1 1 232.287 0.467 20 30 BCEDMO C=C(C)C[N@H+]1CC[C@H]1CNC(=O)c1ccn(C)n1 ZINC001039020843 710716853 /nfs/dbraw/zinc/71/68/53/710716853.db2.gz YBDUZJYFJKAQIF-NSHDSACASA-N 1 1 248.330 0.800 20 30 BCEDMO C=C(C)C[N@@H+]1CC[C@H]1CNC(=O)c1ccn(C)n1 ZINC001039020843 710716858 /nfs/dbraw/zinc/71/68/58/710716858.db2.gz YBDUZJYFJKAQIF-NSHDSACASA-N 1 1 248.330 0.800 20 30 BCEDMO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1[nH]cnc1C ZINC001039082497 710719730 /nfs/dbraw/zinc/71/97/30/710719730.db2.gz LDMVQKSBSXCOKZ-SNVBAGLBSA-N 1 1 234.303 0.708 20 30 BCEDMO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1[nH]cnc1C ZINC001039082497 710719734 /nfs/dbraw/zinc/71/97/34/710719734.db2.gz LDMVQKSBSXCOKZ-SNVBAGLBSA-N 1 1 234.303 0.708 20 30 BCEDMO C#CC[N@@H+]1CC[C@H]2CCN(C(=O)C3CC3)C[C@H]21 ZINC001041877140 710772169 /nfs/dbraw/zinc/77/21/69/710772169.db2.gz YPTCHOKBVZVHBH-WCQYABFASA-N 1 1 232.327 0.952 20 30 BCEDMO C#CCC[NH+]1CC(N(C)C(=O)Cn2cccn2)C1 ZINC001042474834 710786107 /nfs/dbraw/zinc/78/61/07/710786107.db2.gz AJRYIHDLLUEZGQ-UHFFFAOYSA-N 1 1 246.314 0.049 20 30 BCEDMO C#CCC[NH+]1CC(N(C)C(=O)[C@H]2CCOC2)C1 ZINC001042522832 710790058 /nfs/dbraw/zinc/79/00/58/710790058.db2.gz BFYGBKKITUVZQY-NSHDSACASA-N 1 1 236.315 0.189 20 30 BCEDMO C#CCCN1CC(N(C)C(=O)[C@@H]2CCC[N@H+]2C)C1 ZINC001042545517 710790900 /nfs/dbraw/zinc/79/09/00/710790900.db2.gz DSNHHKFXPQEKRM-ZDUSSCGKSA-N 1 1 249.358 0.247 20 30 BCEDMO C=CCC[NH+]1CC(N(C)C(=O)c2cn(C)cn2)C1 ZINC001042614261 710794898 /nfs/dbraw/zinc/79/48/98/710794898.db2.gz IIGLCXFFFHXXQJ-UHFFFAOYSA-N 1 1 248.330 0.752 20 30 BCEDMO C=C(C)CC[NH+]1CC(N(C)C(=O)c2cn[nH]n2)C1 ZINC001043205368 710805536 /nfs/dbraw/zinc/80/55/36/710805536.db2.gz NUZGDAUTCHWEIS-UHFFFAOYSA-N 1 1 249.318 0.527 20 30 BCEDMO C=CCC[NH+]1CC(N(C)C(=O)Cc2cnoc2)C1 ZINC001043612091 710811350 /nfs/dbraw/zinc/81/13/50/710811350.db2.gz SKFJJUPFBMSMNG-UHFFFAOYSA-N 1 1 249.314 0.936 20 30 BCEDMO C#CCN1CC(N(C)C(=O)C[C@H]2CC[N@@H+](C)C2)C1 ZINC001044189127 710821504 /nfs/dbraw/zinc/82/15/04/710821504.db2.gz RWBNPZRSCLRMTR-GFCCVEGCSA-N 1 1 249.358 0.104 20 30 BCEDMO C#CC[N@@H+]1CC[C@@](C)(NC(=O)c2ccncc2)C1 ZINC001046103130 710848704 /nfs/dbraw/zinc/84/87/04/710848704.db2.gz PLVQRKNHGJTTNI-CQSZACIVSA-N 1 1 243.310 0.909 20 30 BCEDMO C#CC[N@H+]1CC[C@@](C)(NC(=O)c2cnccn2)C1 ZINC001046110013 710850584 /nfs/dbraw/zinc/85/05/84/710850584.db2.gz WIAHNDGBURESJA-CYBMUJFWSA-N 1 1 244.298 0.304 20 30 BCEDMO C#CC[N@@H+]1CC[C@@](C)(NC(=O)c2cnccn2)C1 ZINC001046110013 710850585 /nfs/dbraw/zinc/85/05/85/710850585.db2.gz WIAHNDGBURESJA-CYBMUJFWSA-N 1 1 244.298 0.304 20 30 BCEDMO C#CC[N@@H+]1CC[C@@](C)(NC(=O)c2cn[nH]c2)C1 ZINC001046166177 710853271 /nfs/dbraw/zinc/85/32/71/710853271.db2.gz YARSKICHMJMMQQ-GFCCVEGCSA-N 1 1 232.287 0.237 20 30 BCEDMO C#CC[N@@H+]1CC[C@@](C)(NC(=O)[C@H]2[C@@H]3COC[C@@H]32)C1 ZINC001046537091 710861330 /nfs/dbraw/zinc/86/13/30/710861330.db2.gz HAJCMBPFVIRSIQ-OWTLIXCDSA-N 1 1 248.326 0.093 20 30 BCEDMO C#CC[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](CNC(C)=O)C2 ZINC001048488255 710883003 /nfs/dbraw/zinc/88/30/03/710883003.db2.gz CBAUUIGCRAKIQI-CLLJXQQHSA-N 1 1 220.316 0.999 20 30 BCEDMO C#CC[N@H+]1C[C@H]2CN(C(=O)C(C)(C)F)C[C@H]2C1 ZINC001048641053 710883830 /nfs/dbraw/zinc/88/38/30/710883830.db2.gz WLEVPEKNIWDDTL-PHIMTYICSA-N 1 1 238.306 0.758 20 30 BCEDMO C#CC[N@H+]1C[C@H]2CN(C(=O)[C@@H]3C[C@H]3C)C[C@H]2C1 ZINC001048656284 710884102 /nfs/dbraw/zinc/88/41/02/710884102.db2.gz CBBXAEGTTITMIU-FVCCEPFGSA-N 1 1 232.327 0.666 20 30 BCEDMO C#CC[N@H+]1C[C@H]2CN(C(=O)C=C(C)C)C[C@H]2C1 ZINC001048653620 710885185 /nfs/dbraw/zinc/88/51/85/710885185.db2.gz MHLXXJQZKHZEJR-BETUJISGSA-N 1 1 232.327 0.976 20 30 BCEDMO C#CC[N@H+]1C[C@H]2CN(C(=O)c3cn[nH]c3)C[C@H]2C1 ZINC001048698064 710886647 /nfs/dbraw/zinc/88/66/47/710886647.db2.gz VIBNLGXJORYLIY-TXEJJXNPSA-N 1 1 244.298 0.047 20 30 BCEDMO C#CCC[N@H+]1C[C@H]2CN(C(=O)[C@H](C)C#N)C[C@H]2C1 ZINC001048724563 710887420 /nfs/dbraw/zinc/88/74/20/710887420.db2.gz BLKNKCPZRMOKFC-UPJWGTAASA-N 1 1 245.326 0.560 20 30 BCEDMO C#CC[N@H+]1C[C@H]2CN(C(=O)[C@@H](C)OC)C[C@H]2C1 ZINC001048710337 710887489 /nfs/dbraw/zinc/88/74/89/710887489.db2.gz ZRWHAIYCGSKOHF-UTUOFQBUSA-N 1 1 236.315 0.045 20 30 BCEDMO C#CC[N@H+]1C[C@H]2CN(C(=O)[C@H]3CCOC3)C[C@H]2C1 ZINC001048709904 710887709 /nfs/dbraw/zinc/88/77/09/710887709.db2.gz VHXWVDNPJBEHKE-RWMBFGLXSA-N 1 1 248.326 0.046 20 30 BCEDMO C#CC[N@H+]1C[C@H]2CN(C(=O)[C@H](F)CC)C[C@H]2C1 ZINC001048984304 710889681 /nfs/dbraw/zinc/88/96/81/710889681.db2.gz DCAVEZYMUKVMEX-GRYCIOLGSA-N 1 1 238.306 0.758 20 30 BCEDMO C#CC[N@@H+]1C[C@@H]2CCCN(C(=O)CC)[C@@H]2C1 ZINC001049935783 710904430 /nfs/dbraw/zinc/90/44/30/710904430.db2.gz MKPUEAHHRYFRME-NWDGAFQWSA-N 1 1 220.316 0.952 20 30 BCEDMO C#CC[N@@H+]1CCC[C@H](NC(=O)C(F)F)CC1 ZINC001052135054 710961876 /nfs/dbraw/zinc/96/18/76/710961876.db2.gz DLBWRBBXSHXKGA-VIFPVBQESA-N 1 1 230.258 0.855 20 30 BCEDMO C=CC[N@H+]1CCC[C@H](NC(=O)c2cn[nH]n2)CC1 ZINC001052518864 710963615 /nfs/dbraw/zinc/96/36/15/710963615.db2.gz ODYHXALBPMAXTJ-JTQLQIEISA-N 1 1 249.318 0.575 20 30 BCEDMO C=CC[N@@H+]1CCC[C@H](NC(=O)c2cnn[nH]2)CC1 ZINC001052518864 710963618 /nfs/dbraw/zinc/96/36/18/710963618.db2.gz ODYHXALBPMAXTJ-JTQLQIEISA-N 1 1 249.318 0.575 20 30 BCEDMO C=CC[N@H+]1CCC[C@H](NC(=O)c2cnn[nH]2)CC1 ZINC001052518864 710963622 /nfs/dbraw/zinc/96/36/22/710963622.db2.gz ODYHXALBPMAXTJ-JTQLQIEISA-N 1 1 249.318 0.575 20 30 BCEDMO C#CC[N@@H+]1CCC[C@@H](NC(=O)c2ncc[nH]2)CC1 ZINC001052367864 710964208 /nfs/dbraw/zinc/96/42/08/710964208.db2.gz CLXTYNVTTUWRPJ-LLVKDONJSA-N 1 1 246.314 0.627 20 30 BCEDMO C#CCNC(=O)C[N@H+](C)CCCOC(C)C ZINC000382857184 710975156 /nfs/dbraw/zinc/97/51/56/710975156.db2.gz LOXQKLDNWDGZOG-UHFFFAOYSA-N 1 1 226.320 0.483 20 30 BCEDMO C#CCNC(=O)C[N@@H+]1CC[C@@H](SC)C1 ZINC000382994320 710976334 /nfs/dbraw/zinc/97/63/34/710976334.db2.gz ZMQMXCWZPYUFJH-SECBINFHSA-N 1 1 212.318 0.173 20 30 BCEDMO C=CC[N@H+](C[C@@](C)(O)C(=O)OC)C(C)C ZINC000384031700 710988432 /nfs/dbraw/zinc/98/84/32/710988432.db2.gz ZKLSFTKEECSXBM-LLVKDONJSA-N 1 1 215.293 0.807 20 30 BCEDMO C#C[C@@](C)(CC)NC[C@@H](O)C[N@@H+](C)C1CC1 ZINC000384139787 710990121 /nfs/dbraw/zinc/99/01/21/710990121.db2.gz FMKMIZXYJKJJLG-OLZOCXBDSA-N 1 1 224.348 0.833 20 30 BCEDMO C#C[C@@](C)(CC)[NH2+]C[C@@H](O)CN(C)C1CC1 ZINC000384139787 710990125 /nfs/dbraw/zinc/99/01/25/710990125.db2.gz FMKMIZXYJKJJLG-OLZOCXBDSA-N 1 1 224.348 0.833 20 30 BCEDMO C#CCNC(=O)C[N@@H+]1CCSCC[C@H]1C ZINC000385159977 711005605 /nfs/dbraw/zinc/00/56/05/711005605.db2.gz BBUBMJXSWMMKQG-SNVBAGLBSA-N 1 1 226.345 0.563 20 30 BCEDMO CC1(C)[C@H](O)CC[N@H+]1CCOCCC#N ZINC000385311290 711009563 /nfs/dbraw/zinc/00/95/63/711009563.db2.gz NLARWVIQASQBGB-SNVBAGLBSA-N 1 1 212.293 0.762 20 30 BCEDMO C[C@H](C#N)OCC[N@H+]1C[C@@H](O)C(C)(C)C1 ZINC000388194418 711053995 /nfs/dbraw/zinc/05/39/95/711053995.db2.gz NOHHVKYNDSHDMH-NXEZZACHSA-N 1 1 212.293 0.618 20 30 BCEDMO C[C@@H](C#N)OCC[N@H+]1CCSC[C@@H]1CO ZINC000388593265 711062654 /nfs/dbraw/zinc/06/26/54/711062654.db2.gz INFKNULCWFNGFF-UWVGGRQHSA-N 1 1 230.333 0.325 20 30 BCEDMO 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ZINC000280926457 386359143 /nfs/dbraw/zinc/35/91/43/386359143.db2.gz UOOBSTJQMIPKEX-NSHDSACASA-N 1 1 206.289 0.776 20 30 BCEDMO C#CC[N@@H+](C)CCCNC(=O)[C@@H]1CCCOC1 ZINC000393964332 386398059 /nfs/dbraw/zinc/39/80/59/386398059.db2.gz ZUBHKRSTCRDOSM-GFCCVEGCSA-N 1 1 238.331 0.484 20 30 BCEDMO C[C@H]1C[C@H](NC(=O)NCCC#N)C[N@H+]1C1CC1 ZINC000408366459 386399168 /nfs/dbraw/zinc/39/91/68/386399168.db2.gz OLCOQEQGZNZEKL-UWVGGRQHSA-N 1 1 236.319 0.824 20 30 BCEDMO C=CC[NH+](CC=C)CC(=O)NC[C@@H]1CCCO1 ZINC000046438316 386512110 /nfs/dbraw/zinc/51/21/10/386512110.db2.gz GHPOTMPEUGMRFD-LBPRGKRZSA-N 1 1 238.331 0.956 20 30 BCEDMO CC#CCC[N@H+]1CCN(CCO)[C@H](C)C1 ZINC000187723108 386582492 /nfs/dbraw/zinc/58/24/92/386582492.db2.gz HGDDDODZSYGNJO-GFCCVEGCSA-N 1 1 210.321 0.398 20 30 BCEDMO CC#CCCN1CC[N@H+](CCO)[C@H](C)C1 ZINC000187723108 386582495 /nfs/dbraw/zinc/58/24/95/386582495.db2.gz HGDDDODZSYGNJO-GFCCVEGCSA-N 1 1 210.321 0.398 20 30 BCEDMO CC#CCCN1CC[N@@H+](CCO)[C@H](C)C1 ZINC000187723108 386582497 /nfs/dbraw/zinc/58/24/97/386582497.db2.gz HGDDDODZSYGNJO-GFCCVEGCSA-N 1 1 210.321 0.398 20 30 BCEDMO C=CCNC(=O)C[N@@H+](C)CCCn1ccnc1 ZINC000124427278 386622154 /nfs/dbraw/zinc/62/21/54/386622154.db2.gz XZGKYYKQOFVGTP-UHFFFAOYSA-N 1 1 236.319 0.507 20 30 BCEDMO COCC[N@H+]1CC[C@H](NC(=O)[C@H]2CCCO2)C1 ZINC000328798800 386627377 /nfs/dbraw/zinc/62/73/77/386627377.db2.gz WZXDMWSXCZMOFH-WDEREUQCSA-N 1 1 242.319 0.843 20 30 BCEDMO C[C@H]1C[N@@H+](CC(C)(C)O)CCN1CCC#N ZINC000408440507 386633371 /nfs/dbraw/zinc/63/33/71/386633371.db2.gz COJCKMPFOCCWEB-NSHDSACASA-N 1 1 225.336 0.677 20 30 BCEDMO CC(C)NC(=O)CC[N@H+](C)C[C@@H](C)C#N ZINC000049574201 386647153 /nfs/dbraw/zinc/64/71/53/386647153.db2.gz JQTVYAAKIYSCDO-JTQLQIEISA-N 1 1 211.309 0.993 20 30 BCEDMO CC(C)NC(=O)CC[N@@H+](C)C[C@@H](C)C#N ZINC000049574201 386647157 /nfs/dbraw/zinc/64/71/57/386647157.db2.gz JQTVYAAKIYSCDO-JTQLQIEISA-N 1 1 211.309 0.993 20 30 BCEDMO C#CCNC(=O)CC[N@H+](CC)Cc1cnn(C)c1 ZINC000292983076 386648037 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388241167 /nfs/dbraw/zinc/24/11/67/388241167.db2.gz ARJRXGYIHCQXKI-LLVKDONJSA-N 1 1 208.305 0.856 20 30 BCEDMO C#CCN(CC#CC)CC[N@@H+]1CCOC[C@@H]1C ZINC000490648894 388245640 /nfs/dbraw/zinc/24/56/40/388245640.db2.gz CTAYHQGKDYTWCT-AWEZNQCLSA-N 1 1 234.343 0.666 20 30 BCEDMO C#CCN(CC#CC)CC[N@H+]1CCOC[C@@H]1C ZINC000490648894 388245642 /nfs/dbraw/zinc/24/56/42/388245642.db2.gz CTAYHQGKDYTWCT-AWEZNQCLSA-N 1 1 234.343 0.666 20 30 BCEDMO C#CC[N@H+](CC#CC)CCN1CCOC[C@@H]1C ZINC000490648894 388245644 /nfs/dbraw/zinc/24/56/44/388245644.db2.gz CTAYHQGKDYTWCT-AWEZNQCLSA-N 1 1 234.343 0.666 20 30 BCEDMO C#CC[N@@H+](CC#CC)CCN1CCOC[C@@H]1C ZINC000490648894 388245646 /nfs/dbraw/zinc/24/56/46/388245646.db2.gz CTAYHQGKDYTWCT-AWEZNQCLSA-N 1 1 234.343 0.666 20 30 BCEDMO C#CCNC(=O)N1CC[N@H+](C)C[C@H]1C(C)C ZINC000490669611 388246742 /nfs/dbraw/zinc/24/67/42/388246742.db2.gz IAKBAILLXSTXQV-NSHDSACASA-N 1 1 223.320 0.601 20 30 BCEDMO C#C[C@H](CC)NC(=O)NCCn1cc[nH+]c1C ZINC000491278188 388281902 /nfs/dbraw/zinc/28/19/02/388281902.db2.gz RRBUJBGWIJHJPM-LLVKDONJSA-N 1 1 234.303 0.903 20 30 BCEDMO C#C[C@H](C)N(C)C(=O)C[N@H+](CC)C1CC1 ZINC000491285495 388282309 /nfs/dbraw/zinc/28/23/09/388282309.db2.gz CZGPQVSPLKDDPI-JTQLQIEISA-N 1 1 208.305 0.951 20 30 BCEDMO C#C[C@@H](C)[N@@H+](C)CCC(=O)N(C)CCC#N ZINC000491288002 388282326 /nfs/dbraw/zinc/28/23/26/388282326.db2.gz PDABZUAGIPKNKT-LLVKDONJSA-N 1 1 221.304 0.702 20 30 BCEDMO N#CCNC(=O)C[N@H+]1CC[C@@]2(C1)CCCOC2 ZINC000341990137 256631454 /nfs/dbraw/zinc/63/14/54/256631454.db2.gz KLEASERGGJGSHC-GFCCVEGCSA-N 1 1 237.303 0.129 20 30 BCEDMO C#C[C@H](C)N(C)C(=O)Cn1cc[nH+]c1C ZINC000491338759 388286661 /nfs/dbraw/zinc/28/66/61/388286661.db2.gz LCPGFHNJRBREDI-VIFPVBQESA-N 1 1 205.261 0.672 20 30 BCEDMO C=CCOCCC[N@@H+]1CC(=O)N[C@H](C)C1 ZINC000451640337 388287182 /nfs/dbraw/zinc/28/71/82/388287182.db2.gz KMQYWPAFKXIFCG-SNVBAGLBSA-N 1 1 212.293 0.399 20 30 BCEDMO C=CCOCCC[N@H+]1CC(=O)N[C@H](C)C1 ZINC000451640337 388287184 /nfs/dbraw/zinc/28/71/84/388287184.db2.gz KMQYWPAFKXIFCG-SNVBAGLBSA-N 1 1 212.293 0.399 20 30 BCEDMO C#C[C@@H]1COCCN1CCc1c[nH+]cn1C ZINC000491373666 388289592 /nfs/dbraw/zinc/28/95/92/388289592.db2.gz NVWHDZBSYZYBHU-LLVKDONJSA-N 1 1 219.288 0.297 20 30 BCEDMO C#C[C@@H](C)[N@H+](C)CC(=O)N(C)CC1CC1 ZINC000491374731 388289958 /nfs/dbraw/zinc/28/99/58/388289958.db2.gz SKEVIIUKEHEEPW-SNVBAGLBSA-N 1 1 208.305 0.808 20 30 BCEDMO C#C[C@@H](C)[N@@H+](C)CC(=O)N(C)CC1CC1 ZINC000491374731 388289959 /nfs/dbraw/zinc/28/99/59/388289959.db2.gz SKEVIIUKEHEEPW-SNVBAGLBSA-N 1 1 208.305 0.808 20 30 BCEDMO C#C[C@@H](CC)NC(=O)[C@H](C)[NH+]1CC(C)C1 ZINC000491382269 388290586 /nfs/dbraw/zinc/29/05/86/388290586.db2.gz HYSWMYRBFDNNAF-QWRGUYRKSA-N 1 1 208.305 0.855 20 30 BCEDMO C#CC[N@@H+](C[C@@H]1C[C@H]1C)[C@H]1CCS(=O)(=O)C1 ZINC000491384914 388290932 /nfs/dbraw/zinc/29/09/32/388290932.db2.gz QBPJQVYOYCTPLT-WOPDTQHZSA-N 1 1 241.356 0.765 20 30 BCEDMO C#CC[N@H+](C[C@@H]1C[C@H]1C)[C@H]1CCS(=O)(=O)C1 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ZINC000491439812 388294603 /nfs/dbraw/zinc/29/46/03/388294603.db2.gz LYUGZHOARGBCFZ-AWEZNQCLSA-N 1 1 249.358 0.154 20 30 BCEDMO C#CCNC(=O)CC[N@H+]1CC[C@]2(CCN(C)C2)C1 ZINC000491439812 388294604 /nfs/dbraw/zinc/29/46/04/388294604.db2.gz LYUGZHOARGBCFZ-AWEZNQCLSA-N 1 1 249.358 0.154 20 30 BCEDMO C#CCNC(=O)CC[N@@H+]1CC[C@]2(CCN(C)C2)C1 ZINC000491439812 388294605 /nfs/dbraw/zinc/29/46/05/388294605.db2.gz LYUGZHOARGBCFZ-AWEZNQCLSA-N 1 1 249.358 0.154 20 30 BCEDMO C#C[C@H](CCC)NC(=O)NCC(F)(F)C[NH3+] ZINC000491438978 388294701 /nfs/dbraw/zinc/29/47/01/388294701.db2.gz HHJLHAFINYSYOK-MRVPVSSYSA-N 1 1 233.262 0.682 20 30 BCEDMO C#CCN1C(=O)C[C@@H]([N@@H+]2CC=C(C)CC2)C1=O ZINC000491463717 388296300 /nfs/dbraw/zinc/29/63/00/388296300.db2.gz OEFVFDSGZQQDGH-LLVKDONJSA-N 1 1 232.283 0.399 20 30 BCEDMO C#CCN1C(=O)C[C@@H]([N@H+]2CC=C(C)CC2)C1=O ZINC000491463717 388296302 /nfs/dbraw/zinc/29/63/02/388296302.db2.gz OEFVFDSGZQQDGH-LLVKDONJSA-N 1 1 232.283 0.399 20 30 BCEDMO 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1 1 217.334 0.621 20 30 BCEDMO C#CCNC(=O)CC[N@@H+]1CC[C@@H](OC(C)C)C1 ZINC000491615238 388304708 /nfs/dbraw/zinc/30/47/08/388304708.db2.gz CAEKUFMCAXVMIO-GFCCVEGCSA-N 1 1 238.331 0.625 20 30 BCEDMO C#CCNC(=O)N(C)[C@@H]1CC[N@H+](C(C)C)C1 ZINC000491615892 388304818 /nfs/dbraw/zinc/30/48/18/388304818.db2.gz HNQXXEWCUNHWBH-LLVKDONJSA-N 1 1 223.320 0.744 20 30 BCEDMO C#CCN(C[C@H](O)C[N@H+](C)CC)C1CC1 ZINC000491620651 388305323 /nfs/dbraw/zinc/30/53/23/388305323.db2.gz CPZJPXGSFFCGHN-GFCCVEGCSA-N 1 1 210.321 0.397 20 30 BCEDMO C#C[C@@H](NC(=O)NCC(F)(F)C[NH3+])C(C)C ZINC000491626378 388305857 /nfs/dbraw/zinc/30/58/57/388305857.db2.gz SGFSFWJUEAFYMA-MRVPVSSYSA-N 1 1 233.262 0.537 20 30 BCEDMO C#CCNC(=O)CC[N@@H+]1CCCC[C@@H]1COC ZINC000491631802 388306604 /nfs/dbraw/zinc/30/66/04/388306604.db2.gz RRDIPUICMFNVDP-GFCCVEGCSA-N 1 1 238.331 0.627 20 30 BCEDMO C#CC[N@H+](CC#CC)CCO[C@@H](C)C#N ZINC000491634618 388307053 /nfs/dbraw/zinc/30/70/53/388307053.db2.gz UHJBNXSVNUCEQL-LBPRGKRZSA-N 1 1 204.273 0.874 20 30 BCEDMO C#CC[N@@H+](CC#CC)CCO[C@@H](C)C#N ZINC000491634618 388307054 /nfs/dbraw/zinc/30/70/54/388307054.db2.gz UHJBNXSVNUCEQL-LBPRGKRZSA-N 1 1 204.273 0.874 20 30 BCEDMO C#CC[N@H+](C)CCCNC(=O)[C@]1(C#N)C[C@H]1C ZINC000491636290 388307192 /nfs/dbraw/zinc/30/71/92/388307192.db2.gz XGACNZYPIRVENS-YPMHNXCESA-N 1 1 233.315 0.607 20 30 BCEDMO C#C[C@@H]1COCC[N@@H+]1CC[C@H]1CCOC1 ZINC000491642877 388307536 /nfs/dbraw/zinc/30/75/36/388307536.db2.gz CNTQVEMZCNMGBD-NWDGAFQWSA-N 1 1 209.289 0.747 20 30 BCEDMO C#C[C@@H]1COCC[N@H+]1CC[C@H]1CCOC1 ZINC000491642877 388307537 /nfs/dbraw/zinc/30/75/37/388307537.db2.gz CNTQVEMZCNMGBD-NWDGAFQWSA-N 1 1 209.289 0.747 20 30 BCEDMO C#CC[N@H+](C)CCCNC(=O)[C@H](OC)C1CC1 ZINC000491643493 388307665 /nfs/dbraw/zinc/30/76/65/388307665.db2.gz GAFUUUURDCQSQJ-GFCCVEGCSA-N 1 1 238.331 0.483 20 30 BCEDMO C#CC[N@H+](C)CCCNC(=O)N[C@H](C#C)CC ZINC000491655383 388308286 /nfs/dbraw/zinc/30/82/86/388308286.db2.gz HKAQMPCGBXPAPN-GFCCVEGCSA-N 1 1 235.331 0.653 20 30 BCEDMO C#C[C@H](C)[N@@H+](C)C[C@H](O)COC1CCOCC1 ZINC000491654514 388308343 /nfs/dbraw/zinc/30/83/43/388308343.db2.gz AOFWOZFSEPRMFO-RYUDHWBXSA-N 1 1 241.331 0.496 20 30 BCEDMO C#CCN(C)C(=O)N[C@@H]1CC[N@H+]2CCCC[C@@H]12 ZINC000491656360 388308442 /nfs/dbraw/zinc/30/84/42/388308442.db2.gz IIQLWHPIQABDBO-NEPJUHHUSA-N 1 1 235.331 0.888 20 30 BCEDMO C#CCNC(=O)CC[N@H+](CC)[C@@H]1CCOC1 ZINC000491657171 388308572 /nfs/dbraw/zinc/30/85/72/388308572.db2.gz JRHKNALAWWBFLW-LLVKDONJSA-N 1 1 224.304 0.237 20 30 BCEDMO C#CCO[C@H](C)C(=O)OC[C@H]1CCC[N@H+]1CC#C ZINC000491672261 388309956 /nfs/dbraw/zinc/30/99/56/388309956.db2.gz ROXHWZMSBQGDHT-CHWSQXEVSA-N 1 1 249.310 0.666 20 30 BCEDMO C#CCNC(=O)CC[N@H+]1CCO[C@H](CCC)C1 ZINC000491677929 388310184 /nfs/dbraw/zinc/31/01/84/388310184.db2.gz RYBZTSAPPBXAQO-GFCCVEGCSA-N 1 1 238.331 0.627 20 30 BCEDMO C#CC(C)(C)NC(=O)C[N@@H+]1CC[C@@H](C)C1 ZINC000491690168 388311090 /nfs/dbraw/zinc/31/10/90/388311090.db2.gz LGRGDLUMSOMDHC-SNVBAGLBSA-N 1 1 208.305 0.856 20 30 BCEDMO C#CC[N@H+](C)CCCNC(=O)N[C@H](C)COC ZINC000491693941 388311409 /nfs/dbraw/zinc/31/14/09/388311409.db2.gz VAQBOSOCHNKSQB-LLVKDONJSA-N 1 1 241.335 0.276 20 30 BCEDMO C#CC[N@H+](CCOCC(=O)OCC)C1CC1 ZINC000491692768 388311561 /nfs/dbraw/zinc/31/15/61/388311561.db2.gz BQVCXBSJWQQMKA-UHFFFAOYSA-N 1 1 225.288 0.664 20 30 BCEDMO C#CCNC(=O)CC[NH2+][C@@H]1CCCc2c[nH]nc21 ZINC000491695758 388311695 /nfs/dbraw/zinc/31/16/95/388311695.db2.gz HXWDZUQUYWLNOR-LLVKDONJSA-N 1 1 246.314 0.516 20 30 BCEDMO C#C[C@@H](C)[N@@H+](C)CCCN1CCOCC1 ZINC000491695905 388311711 /nfs/dbraw/zinc/31/17/11/388311711.db2.gz IFVUICLOMGCGPR-GFCCVEGCSA-N 1 1 210.321 0.662 20 30 BCEDMO C#CCNC(=O)[C@@H](C)[N@H+]1CC[C@@H](OC(C)C)C1 ZINC000491700777 388312659 /nfs/dbraw/zinc/31/26/59/388312659.db2.gz PCKPXPGVJAUUDA-VXGBXAGGSA-N 1 1 238.331 0.624 20 30 BCEDMO C#CCN(CC#CC)C[C@@H](O)C[N@@H+](C)C1CC1 ZINC000491701958 388313000 /nfs/dbraw/zinc/31/30/00/388313000.db2.gz IHDLTLRNPDZTCT-AWEZNQCLSA-N 1 1 234.343 0.400 20 30 BCEDMO 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C#C[C@@H](CCC)NC(=O)[C@@H]1C[N@@H+](CC)CCO1 ZINC000491739325 388316720 /nfs/dbraw/zinc/31/67/20/388316720.db2.gz GZQGHRYMWVJTNQ-RYUDHWBXSA-N 1 1 238.331 0.625 20 30 BCEDMO C#CC[N@@H+](C)CCCNC(=O)N[C@@H]1CC12CC2 ZINC000491752106 388317888 /nfs/dbraw/zinc/31/78/88/388317888.db2.gz ZAHQBHXMYWBMFR-LLVKDONJSA-N 1 1 235.331 0.793 20 30 BCEDMO C#C[C@@H]1COCC[N@H+]1C[C@H](O)C(C)(C)C ZINC000491753806 388318236 /nfs/dbraw/zinc/31/82/36/388318236.db2.gz PVSPBIDHKZWNLY-MNOVXSKESA-N 1 1 211.305 0.727 20 30 BCEDMO C#C[C@@H]1COCC[N@@H+]1C[C@H](O)C(C)(C)C ZINC000491753806 388318237 /nfs/dbraw/zinc/31/82/37/388318237.db2.gz PVSPBIDHKZWNLY-MNOVXSKESA-N 1 1 211.305 0.727 20 30 BCEDMO C#C[C@H](C)N(C)C[C@H](O)C[N@@H+](C)C1CC1 ZINC000491758181 388318538 /nfs/dbraw/zinc/31/85/38/388318538.db2.gz HMHLYQMROBCQRP-JQWIXIFHSA-N 1 1 210.321 0.395 20 30 BCEDMO C#C[C@@H](C)[N@@H+](C)CC(=O)NCCCOC ZINC000491777330 388319791 /nfs/dbraw/zinc/31/97/91/388319791.db2.gz WVKLROHGJBEVSZ-SNVBAGLBSA-N 1 1 212.293 0.093 20 30 BCEDMO C#C[C@@H](C)[N@H+](C)CC(=O)NCCCOC ZINC000491777330 388319792 /nfs/dbraw/zinc/31/97/92/388319792.db2.gz WVKLROHGJBEVSZ-SNVBAGLBSA-N 1 1 212.293 0.093 20 30 BCEDMO C#C[C@H](C)[N@@H+](C)CC(=O)NCCCOC ZINC000491777328 388319909 /nfs/dbraw/zinc/31/99/09/388319909.db2.gz WVKLROHGJBEVSZ-JTQLQIEISA-N 1 1 212.293 0.093 20 30 BCEDMO C#C[C@H](C)[N@H+](C)CC(=O)NCCCOC ZINC000491777328 388319910 /nfs/dbraw/zinc/31/99/10/388319910.db2.gz WVKLROHGJBEVSZ-JTQLQIEISA-N 1 1 212.293 0.093 20 30 BCEDMO C#C[C@H](C)[N@@H+](C)CCN1C[C@H]2CC[C@@H](C1)O2 ZINC000491775791 388319961 /nfs/dbraw/zinc/31/99/61/388319961.db2.gz DKAPMLARCSRQOJ-RWMBFGLXSA-N 1 1 222.332 0.803 20 30 BCEDMO C#CCNC(=O)CC[N@H+]1CC[C@H]1C1CC1 ZINC000491806105 388321865 /nfs/dbraw/zinc/32/18/65/388321865.db2.gz QFJWPBQHAPVJEW-NSHDSACASA-N 1 1 206.289 0.610 20 30 BCEDMO C#CC[NH+](CC#C)C[C@@H]1CC2(CC2)C(=O)O1 ZINC000491807505 388322042 /nfs/dbraw/zinc/32/20/42/388322042.db2.gz TVUVLLLGRZPJIO-NSHDSACASA-N 1 1 217.268 0.651 20 30 BCEDMO C#C[C@H](CC)NC(=O)[C@H](C)[NH+]1CCSCC1 ZINC000491812029 388323003 /nfs/dbraw/zinc/32/30/03/388323003.db2.gz GDJZGRXIIWGZOF-WDEREUQCSA-N 1 1 240.372 0.952 20 30 BCEDMO C=CCN1CC[C@H]([N@H+](C)[C@@H](C)C(C)(C)O)C1=O ZINC000451367577 388263945 /nfs/dbraw/zinc/26/39/45/388263945.db2.gz ISVZIKAKQSDOQC-QWRGUYRKSA-N 1 1 240.347 0.865 20 30 BCEDMO C[C@@]12C[N@@H+](CC(=O)NCC#N)C[C@H]1[C@@H]1C=C[C@H]2C1 ZINC000451376899 388267359 /nfs/dbraw/zinc/26/73/59/388267359.db2.gz WHRCAUXXFVOGEC-UHXUPSOCSA-N 1 1 245.326 0.770 20 30 BCEDMO C#CC(C)(C)[N@H+](C)CCCS(=O)(=O)NC ZINC000491167038 388274197 /nfs/dbraw/zinc/27/41/97/388274197.db2.gz VVMAFOVHTHZPMM-UHFFFAOYSA-N 1 1 232.349 0.269 20 30 BCEDMO C#CCNC(=O)[C@@H](C)[N@@H+](CC)C[C@H]1CCCO1 ZINC000491166905 388274330 /nfs/dbraw/zinc/27/43/30/388274330.db2.gz VCKMCJIKZMEIFC-VXGBXAGGSA-N 1 1 238.331 0.625 20 30 BCEDMO C=CCN1CC[C@H]([N@@H+]2CCC[C@H](O)[C@@H]2C)C1=O ZINC000451449885 388274698 /nfs/dbraw/zinc/27/46/98/388274698.db2.gz CNBBRFNPNOZDTB-SRVKXCTJSA-N 1 1 238.331 0.619 20 30 BCEDMO C=CCN1CC[C@H]([N@@H+]2CCC[C@@H](O)[C@H]2C)C1=O ZINC000451449882 388274916 /nfs/dbraw/zinc/27/49/16/388274916.db2.gz CNBBRFNPNOZDTB-GRYCIOLGSA-N 1 1 238.331 0.619 20 30 BCEDMO C#CCNC(=O)CC[N@H+](C)CC1CCOCC1 ZINC000491200954 388276783 /nfs/dbraw/zinc/27/67/83/388276783.db2.gz DKWXLFGNWPWHTP-UHFFFAOYSA-N 1 1 238.331 0.484 20 30 BCEDMO C#C[C@H](CCC)NC(=O)[C@@H]1C[N@H+](C)CCO1 ZINC000491242195 388278947 /nfs/dbraw/zinc/27/89/47/388278947.db2.gz ONMQQNJHTLDDMK-MNOVXSKESA-N 1 1 224.304 0.235 20 30 BCEDMO C#C[C@H](CCC)NC(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC000491242195 388278949 /nfs/dbraw/zinc/27/89/49/388278949.db2.gz ONMQQNJHTLDDMK-MNOVXSKESA-N 1 1 224.304 0.235 20 30 BCEDMO CO[C@@H](C)C[NH2+][C@H](C(N)=O)c1ccc(C#N)cc1 ZINC000442798824 388366657 /nfs/dbraw/zinc/36/66/57/388366657.db2.gz ZFFGCLYRVBODQA-CABZTGNLSA-N 1 1 247.298 0.709 20 30 BCEDMO CC[N@@H+](C)CCNC(=O)c1ccc(C#N)[nH]1 ZINC000133442208 388385903 /nfs/dbraw/zinc/38/59/03/388385903.db2.gz 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388645580 /nfs/dbraw/zinc/64/55/80/388645580.db2.gz KHERACUPFAKOOT-NSHDSACASA-N 1 1 210.321 0.397 20 30 BCEDMO C#CCN(C)C(=O)CCCC[NH+]1CCOCC1 ZINC000191118387 388660208 /nfs/dbraw/zinc/66/02/08/388660208.db2.gz VEAJJOIVGADGDG-UHFFFAOYSA-N 1 1 238.331 0.581 20 30 BCEDMO N#CCNC(=O)C[N@H+]1CCC[C@@H]2CCC[C@@H]21 ZINC000247479469 388664871 /nfs/dbraw/zinc/66/48/71/388664871.db2.gz JYMYVKNWMIPDAV-QWRGUYRKSA-N 1 1 221.304 0.891 20 30 BCEDMO C[C@@H]1OCC[C@@H]1NC(=O)NC[C@H]1CCC[N@H+]1C ZINC000328957993 388742899 /nfs/dbraw/zinc/74/28/99/388742899.db2.gz ZUYBDOPXZASSQF-AXFHLTTASA-N 1 1 241.335 0.762 20 30 BCEDMO Cn1cc(C[N@@H+](CCO)CCCO)cc1C#N ZINC000276809754 388743352 /nfs/dbraw/zinc/74/33/52/388743352.db2.gz XLAKLIGCKBPFGZ-UHFFFAOYSA-N 1 1 237.303 0.073 20 30 BCEDMO C[C@H](C#N)CN(C)C(=O)C[N@H+]1CC[C@@H](C)C1 ZINC000552980049 388743686 /nfs/dbraw/zinc/74/36/86/388743686.db2.gz LERLXYLFFXWAGD-GHMZBOCLSA-N 1 1 223.320 0.946 20 30 BCEDMO CC[C@@H]1C[N@@H+](C)CCN1c1cnc(C#N)cn1 ZINC000555241829 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388872421 /nfs/dbraw/zinc/87/24/21/388872421.db2.gz GAZJLAMXJUWLHI-MNOVXSKESA-N 1 1 227.304 0.951 20 30 BCEDMO CC#CC[C@@H](CO)NC(=O)[C@@H]1CC[N@@H+](C)[C@@H]1C ZINC000649179726 388893419 /nfs/dbraw/zinc/89/34/19/388893419.db2.gz SBIRVWXTDPRRHU-GRYCIOLGSA-N 1 1 238.331 0.217 20 30 BCEDMO C=CC[C@@H](C)NC(=O)[C@H]1[NH2+]CCO[C@@H]1C ZINC000262326439 388918520 /nfs/dbraw/zinc/91/85/20/388918520.db2.gz RWJUFUXORSNZJK-BBBLOLIVSA-N 1 1 212.293 0.444 20 30 BCEDMO C=CCN(CCOC)C(=O)C[N@H+]1CC[C@H](C)C1 ZINC000565188491 388923049 /nfs/dbraw/zinc/92/30/49/388923049.db2.gz CVZNEFWZHXWTKK-LBPRGKRZSA-N 1 1 240.347 0.989 20 30 BCEDMO C[C@@H](C#N)NC(=O)C[N@H+]1CCC(C)(C)C1 ZINC000565188476 388923580 /nfs/dbraw/zinc/92/35/80/388923580.db2.gz CFQXVIWJLXVHRS-VIFPVBQESA-N 1 1 209.293 0.747 20 30 BCEDMO CC[N@@H+]1C[C@@H](C)N(C(=O)CC#N)[C@@H](C)C1 ZINC000565207999 388925773 /nfs/dbraw/zinc/92/57/73/388925773.db2.gz IFNBYNXDBMMQGI-AOOOYVTPSA-N 1 1 209.293 0.841 20 30 BCEDMO 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ZINC000852747646 588699629 /nfs/dbraw/zinc/69/96/29/588699629.db2.gz RFJKHYHLDYSBPX-UHFFFAOYSA-N 1 1 238.356 0.731 20 30 BCEDMO C#CCC[N@H+](CCOC)CC[C@@H]1CCNC1=O ZINC000852748937 588699753 /nfs/dbraw/zinc/69/97/53/588699753.db2.gz LWOQQBIBTKPGJJ-LBPRGKRZSA-N 1 1 238.331 0.484 20 30 BCEDMO C#CCC[N@H+](CCOC)CCC(=O)NC(C)C ZINC000852752157 588699946 /nfs/dbraw/zinc/69/99/46/588699946.db2.gz VLVZIOWQRFGHGG-UHFFFAOYSA-N 1 1 240.347 0.873 20 30 BCEDMO C#CCNC(=O)C[N@@H+](C)C[C@H]1CC1(C)C ZINC000852774399 588701892 /nfs/dbraw/zinc/70/18/92/588701892.db2.gz URHBFUXBWCRFCZ-SNVBAGLBSA-N 1 1 208.305 0.714 20 30 BCEDMO C#C[C@@H](CC)NC(=O)Cn1c[nH+]cc1C ZINC000861309479 589160695 /nfs/dbraw/zinc/16/06/95/589160695.db2.gz STCMPEULZUANNR-JTQLQIEISA-N 1 1 205.261 0.720 20 30 BCEDMO C=CCn1cc(C(=O)OCC[NH+]2CCC2)nn1 ZINC000861389997 589163833 /nfs/dbraw/zinc/16/38/33/589163833.db2.gz FVSWUOQUOVTTJE-UHFFFAOYSA-N 1 1 236.275 0.327 20 30 BCEDMO C#CC[C@H]1CC[N@H+](Cc2cn(C)nn2)C1 ZINC000862445194 589214659 /nfs/dbraw/zinc/21/46/59/589214659.db2.gz NYARVEICLWNWDF-JTQLQIEISA-N 1 1 204.277 0.660 20 30 BCEDMO C[C@@H]1CC(=NNCC(C)(C)O)C[N@@H+]1C1CC1 ZINC000863137609 589262189 /nfs/dbraw/zinc/26/21/89/589262189.db2.gz FEFOWMHDYXCKEM-SECBINFHSA-N 1 1 225.336 0.960 20 30 BCEDMO C[C@@H]1CC(=NNCC(C)(C)O)C[N@H+]1C1CC1 ZINC000863137609 589262190 /nfs/dbraw/zinc/26/21/90/589262190.db2.gz FEFOWMHDYXCKEM-SECBINFHSA-N 1 1 225.336 0.960 20 30 BCEDMO CC(C)(O)CNN=C1CC[N@H+]2CCC[C@@H]12 ZINC000863138761 589262567 /nfs/dbraw/zinc/26/25/67/589262567.db2.gz SXDUTIJKNPUNMW-JTQLQIEISA-N 1 1 211.309 0.571 20 30 BCEDMO O=c1ccn(N=C2CC[N@H+]3CCC[C@H]23)c(=O)[nH]1 ZINC000863184833 589269468 /nfs/dbraw/zinc/26/94/68/589269468.db2.gz LJIQBMPPBBGXQY-SECBINFHSA-N 1 1 234.259 0.021 20 30 BCEDMO COCC(COC)NN=C1CC[N@H+]2CCC[C@H]12 ZINC000863195430 589270610 /nfs/dbraw/zinc/27/06/10/589270610.db2.gz ZACCEPRUIUQMOX-GFCCVEGCSA-N 1 1 241.335 0.462 20 30 BCEDMO C#CC[C@@H](CCOC)NC(=O)[C@H]1CC[N@@H+](C)C1 ZINC000863781265 589317313 /nfs/dbraw/zinc/31/73/13/589317313.db2.gz KCGPFNCUXVWAHA-RYUDHWBXSA-N 1 1 238.331 0.483 20 30 BCEDMO C#CC[C@H](CCOC)NC(=O)[C@@H]1CCC[N@H+]1C ZINC000863786524 589318294 /nfs/dbraw/zinc/31/82/94/589318294.db2.gz CBOPKIJCXMAKEJ-NEPJUHHUSA-N 1 1 238.331 0.625 20 30 BCEDMO C#CC[C@@H](COC)NC(=O)C[N@H+]1CC[C@@H](C)C1 ZINC000863804429 589320113 /nfs/dbraw/zinc/32/01/13/589320113.db2.gz FSABDBNBCBCKGO-NEPJUHHUSA-N 1 1 238.331 0.483 20 30 BCEDMO C#CC[C@@H](COC)NC(=O)[C@@H]1CC[N@@H+](C)[C@@H]1C ZINC000863807183 589320601 /nfs/dbraw/zinc/32/06/01/589320601.db2.gz ZRUJEXJIGUBBGS-GRYCIOLGSA-N 1 1 238.331 0.481 20 30 BCEDMO C#CCC[NH+]1CCN([C@H](C)COC)CC1 ZINC000119669297 589323159 /nfs/dbraw/zinc/32/31/59/589323159.db2.gz VOQFNIPHNQKZIT-GFCCVEGCSA-N 1 1 210.321 0.662 20 30 BCEDMO C[N@H+]1CCC[C@@H](NC(=O)c2coc(C#N)c2)C1 ZINC000865183195 589413383 /nfs/dbraw/zinc/41/33/83/589413383.db2.gz AXUJTDGBQHHCPB-SNVBAGLBSA-N 1 1 233.271 0.975 20 30 BCEDMO C=C[C@H](CO)[NH2+]Cc1cn(C2CC2)cn1 ZINC000865631385 589452788 /nfs/dbraw/zinc/45/27/88/589452788.db2.gz DNTNTGFTCKVATI-SECBINFHSA-N 1 1 207.277 0.855 20 30 BCEDMO N#Cc1nccc(N[C@@H]2CCC[N@@H+](CCF)C2)n1 ZINC000865928102 589469003 /nfs/dbraw/zinc/46/90/03/589469003.db2.gz QGWDBSCYUNBPLQ-SNVBAGLBSA-N 1 1 249.293 0.616 20 30 BCEDMO N#Cc1nccc(N[C@@H]2CCC[N@H+](CCF)C2)n1 ZINC000865928102 589469004 /nfs/dbraw/zinc/46/90/04/589469004.db2.gz QGWDBSCYUNBPLQ-SNVBAGLBSA-N 1 1 249.293 0.616 20 30 BCEDMO C[N@H+]1CC[C@H]2CN(c3cncc(C#N)n3)CC[C@H]21 ZINC000866205771 589480221 /nfs/dbraw/zinc/48/02/21/589480221.db2.gz AGYHOBWLSBGVEN-CMPLNLGQSA-N 1 1 243.314 0.879 20 30 BCEDMO C[N@H+]1CC[C@@H]2CN(c3ncncc3C#N)CC[C@@H]21 ZINC000866205720 589480242 /nfs/dbraw/zinc/48/02/42/589480242.db2.gz AAUPLHQUVCTLQH-PWSUYJOCSA-N 1 1 243.314 0.879 20 30 BCEDMO C#C[C@@H](C)NC(=O)N1CC[N@@H+](C)[C@@H](C(C)C)C1 ZINC000868513315 589561950 /nfs/dbraw/zinc/56/19/50/589561950.db2.gz DFPHLPABOWDAES-VXGBXAGGSA-N 1 1 237.347 0.990 20 30 BCEDMO C#CCNC(=O)CO[NH+]=C(N)C1CCC1 ZINC000871764706 589809473 /nfs/dbraw/zinc/80/94/73/589809473.db2.gz MXHMSMKFYHKAPE-UHFFFAOYSA-N 1 1 209.249 0.034 20 30 BCEDMO C#CCNC(=O)[C@@H](C)O[NH+]=C(N)C1CCC1 ZINC000871764173 589809842 /nfs/dbraw/zinc/80/98/42/589809842.db2.gz GAIDMZQMWDDBHP-MRVPVSSYSA-N 1 1 223.276 0.423 20 30 BCEDMO C#CCNC(=O)[C@H](C)[NH2+][C@@H](C)c1nccnc1C ZINC000871937188 589834993 /nfs/dbraw/zinc/83/49/93/589834993.db2.gz SEJYJQTWDZODPY-QWRGUYRKSA-N 1 1 246.314 0.574 20 30 BCEDMO C#CC[N@H+](CC)C[C@H](O)CC1(O)CCOCC1 ZINC000871974651 589851047 /nfs/dbraw/zinc/85/10/47/589851047.db2.gz NQSDBNGSQQSYPN-GFCCVEGCSA-N 1 1 241.331 0.234 20 30 BCEDMO CC#CC[N@H+]1CCNC(=O)CC12CCOCC2 ZINC000872285207 589906010 /nfs/dbraw/zinc/90/60/10/589906010.db2.gz YYTLOKRNRDHQNM-UHFFFAOYSA-N 1 1 236.315 0.381 20 30 BCEDMO C[NH+]1CCN(N=Cc2cnsc2)CC1 ZINC000872325506 589910750 /nfs/dbraw/zinc/91/07/50/589910750.db2.gz UMTWBQLSWHNGMN-UHFFFAOYSA-N 1 1 210.306 0.724 20 30 BCEDMO C[NH+]1CCN(N=Cc2c[nH]c3ncncc23)CC1 ZINC000872325332 589913187 /nfs/dbraw/zinc/91/31/87/589913187.db2.gz MZHQKAFVPASDAO-UHFFFAOYSA-N 1 1 244.302 0.491 20 30 BCEDMO C[C@@H]1C(=NNC(=S)N(C)C)CC[N@H+]1C ZINC000872350308 589916083 /nfs/dbraw/zinc/91/60/83/589916083.db2.gz OVGUBQJUDVVNEM-SSDOTTSWSA-N 1 1 214.338 0.503 20 30 BCEDMO C[C@@H]1C(=NNC(=S)N(C)C)CC[N@@H+]1C ZINC000872350308 589916084 /nfs/dbraw/zinc/91/60/84/589916084.db2.gz OVGUBQJUDVVNEM-SSDOTTSWSA-N 1 1 214.338 0.503 20 30 BCEDMO C[C@H]1C(=NNC(=S)N(C)C)CC[N@H+]1C ZINC000872350309 589916481 /nfs/dbraw/zinc/91/64/81/589916481.db2.gz OVGUBQJUDVVNEM-ZETCQYMHSA-N 1 1 214.338 0.503 20 30 BCEDMO C[C@H]1C(=NNC(=S)N(C)C)CC[N@@H+]1C ZINC000872350309 589916482 /nfs/dbraw/zinc/91/64/82/589916482.db2.gz OVGUBQJUDVVNEM-ZETCQYMHSA-N 1 1 214.338 0.503 20 30 BCEDMO C[C@@H](CO)NN=C1CCC[N@@H+]2CCSC[C@@H]12 ZINC000872356048 589917751 /nfs/dbraw/zinc/91/77/51/589917751.db2.gz XQVVJPUTVPTOHO-ONGXEEELSA-N 1 1 243.376 0.524 20 30 BCEDMO C[C@@H](CO)NN=C1CCC[N@H+]2CCSC[C@@H]12 ZINC000872356048 589917752 /nfs/dbraw/zinc/91/77/52/589917752.db2.gz XQVVJPUTVPTOHO-ONGXEEELSA-N 1 1 243.376 0.524 20 30 BCEDMO C[C@H]1C(N=Nc2ccncc2)CC[N@H+]1C ZINC000872363959 589920728 /nfs/dbraw/zinc/92/07/28/589920728.db2.gz YATAUPOREGOADT-VIFPVBQESA-N 1 1 204.277 0.995 20 30 BCEDMO C[C@H]1C(N=Nc2nccn2C)CC[N@H+]1C ZINC000872370060 589923205 /nfs/dbraw/zinc/92/32/05/589923205.db2.gz SCGHYAJMBIAGSJ-QMMMGPOBSA-N 1 1 207.281 0.912 20 30 BCEDMO C[C@@H]1C(=NNCC(C)(C)CO)CC[N@H+]1C ZINC000872371981 589924015 /nfs/dbraw/zinc/92/40/15/589924015.db2.gz VLAFNNKQSUCFGZ-SECBINFHSA-N 1 1 213.325 0.675 20 30 BCEDMO C[C@@H]1C(=NNCC(C)(C)CO)CC[N@@H+]1C ZINC000872371981 589924017 /nfs/dbraw/zinc/92/40/17/589924017.db2.gz VLAFNNKQSUCFGZ-SECBINFHSA-N 1 1 213.325 0.675 20 30 BCEDMO COCC(COC)NN=C1CC[N@H+](C)[C@@H]1C ZINC000872393409 589931845 /nfs/dbraw/zinc/93/18/45/589931845.db2.gz BUUKLKVITJRUFD-SECBINFHSA-N 1 1 229.324 0.317 20 30 BCEDMO COCC(COC)NN=C1CC[N@@H+](C)[C@@H]1C ZINC000872393409 589931847 /nfs/dbraw/zinc/93/18/47/589931847.db2.gz BUUKLKVITJRUFD-SECBINFHSA-N 1 1 229.324 0.317 20 30 BCEDMO N#Cc1cccn(C[N@@H+]2C[C@@H]3COC[C@@H]3C2)c1=O ZINC000872785679 589970498 /nfs/dbraw/zinc/97/04/98/589970498.db2.gz WRJWNOGSLPMAAA-TXEJJXNPSA-N 1 1 245.282 0.256 20 30 BCEDMO N#Cc1cccn(C[N@H+]2C[C@@H]3COC[C@@H]3C2)c1=O ZINC000872785679 589970500 /nfs/dbraw/zinc/97/05/00/589970500.db2.gz WRJWNOGSLPMAAA-TXEJJXNPSA-N 1 1 245.282 0.256 20 30 BCEDMO C#CCNC(=O)C[N@H+]1CCS[C@@H](C)[C@H]1C ZINC000124411297 589984895 /nfs/dbraw/zinc/98/48/95/589984895.db2.gz FIZVTQPVVAARGL-ZJUUUORDSA-N 1 1 226.345 0.562 20 30 BCEDMO C#CCNC(=O)C[N@@H+]1CCS[C@@H](C)[C@H]1C ZINC000124411297 589984899 /nfs/dbraw/zinc/98/48/99/589984899.db2.gz FIZVTQPVVAARGL-ZJUUUORDSA-N 1 1 226.345 0.562 20 30 BCEDMO C#CCNC(=O)C[N@H+]1CCS[C@H](C)[C@H]1C ZINC000124411684 589989499 /nfs/dbraw/zinc/98/94/99/589989499.db2.gz FIZVTQPVVAARGL-NXEZZACHSA-N 1 1 226.345 0.562 20 30 BCEDMO C#CCNC(=O)C[N@@H+]1CCS[C@H](C)[C@H]1C ZINC000124411684 589989500 /nfs/dbraw/zinc/98/95/00/589989500.db2.gz FIZVTQPVVAARGL-NXEZZACHSA-N 1 1 226.345 0.562 20 30 BCEDMO C#CCNC(=O)C[N@H+](C)[C@H](C)CCSC ZINC000124821442 590091298 /nfs/dbraw/zinc/09/12/98/590091298.db2.gz DOKVVDDSZAMBGC-SNVBAGLBSA-N 1 1 228.361 0.809 20 30 BCEDMO C=C[C@H](O)C(=O)N1CC[C@H]2[C@@H]1CCC[N@@H+]2C ZINC000874825049 590142501 /nfs/dbraw/zinc/14/25/01/590142501.db2.gz IILNTUGQDJHDOR-DCAQKATOSA-N 1 1 224.304 0.228 20 30 BCEDMO C#CCC[NH+]1CCN(C(=O)CCOCC#C)CC1 ZINC000126086207 590228566 /nfs/dbraw/zinc/22/85/66/590228566.db2.gz XVVAPKWACMRONB-UHFFFAOYSA-N 1 1 248.326 0.194 20 30 BCEDMO N#Cc1ccc2c(c1)CC[NH2+][C@@H]2C(N)=O ZINC000876706211 590232290 /nfs/dbraw/zinc/23/22/90/590232290.db2.gz KGASNPFXWYSQGV-JTQLQIEISA-N 1 1 201.229 0.230 20 30 BCEDMO C#C[C@@H](C)NC1CC[NH+](CC(C)(C)O)CC1 ZINC000877514235 590344386 /nfs/dbraw/zinc/34/43/86/590344386.db2.gz KTFSDFHBLSKBLQ-LLVKDONJSA-N 1 1 224.348 0.833 20 30 BCEDMO C#CC[C@H](N[C@H]1CC[N@@H+](C)[C@H](C)C1)C(=O)OC ZINC000877583785 590367115 /nfs/dbraw/zinc/36/71/15/590367115.db2.gz UITXTRCHBKTRPL-WOPDTQHZSA-N 1 1 238.331 0.624 20 30 BCEDMO N#Cc1ccc(C[N@H+]2CC[C@@H](O)[C@@H](O)C2)s1 ZINC000877748617 590412542 /nfs/dbraw/zinc/41/25/42/590412542.db2.gz HKGNKWWVTCVZKP-MNOVXSKESA-N 1 1 238.312 0.547 20 30 BCEDMO N#Cc1ccc(C[N@@H+]2CC[C@@H](O)[C@@H](O)C2)s1 ZINC000877748617 590412545 /nfs/dbraw/zinc/41/25/45/590412545.db2.gz HKGNKWWVTCVZKP-MNOVXSKESA-N 1 1 238.312 0.547 20 30 BCEDMO N#Cc1csc(C[N@H+]2CC[C@@H](O)[C@@H](O)C2)c1 ZINC000877749773 590414011 /nfs/dbraw/zinc/41/40/11/590414011.db2.gz UVOPUCBHZBATQI-MNOVXSKESA-N 1 1 238.312 0.547 20 30 BCEDMO N#Cc1csc(C[N@@H+]2CC[C@@H](O)[C@@H](O)C2)c1 ZINC000877749773 590414012 /nfs/dbraw/zinc/41/40/12/590414012.db2.gz UVOPUCBHZBATQI-MNOVXSKESA-N 1 1 238.312 0.547 20 30 BCEDMO C=CC[C@@H](C(=O)OC)[NH+]1CCC(CO)CC1 ZINC000877962022 590459265 /nfs/dbraw/zinc/45/92/65/590459265.db2.gz VYSUUQRWIFUTIC-NSHDSACASA-N 1 1 227.304 0.808 20 30 BCEDMO 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246.314 0.546 20 30 BCEDMO C#CC[N@@H+]1CC[C@@](C)(NC(=O)c2n[nH]cc2C)C1 ZINC001046307865 710858554 /nfs/dbraw/zinc/85/85/54/710858554.db2.gz FZDNGRLANFLZGW-CYBMUJFWSA-N 1 1 246.314 0.546 20 30 BCEDMO C#CC[N@H+]1C[C@H]2CN(C(=O)CCC)C[C@H]2C1 ZINC001048646136 710884928 /nfs/dbraw/zinc/88/49/28/710884928.db2.gz GRLDPXQGWVXBQW-TXEJJXNPSA-N 1 1 220.316 0.810 20 30 BCEDMO CC[N@@H+]1C[C@H]2CN(C(=O)[C@H](C)C#N)C[C@H]2C1 ZINC001048725788 710887343 /nfs/dbraw/zinc/88/73/43/710887343.db2.gz VYCMRGSPLYDSRC-MXWKQRLJSA-N 1 1 221.304 0.556 20 30 BCEDMO C#CCC[N@H+]1C[C@H]2CN(C(=O)[C@@H](C)C#N)C[C@H]2C1 ZINC001048724562 710887582 /nfs/dbraw/zinc/88/75/82/710887582.db2.gz BLKNKCPZRMOKFC-RWMBFGLXSA-N 1 1 245.326 0.560 20 30 BCEDMO C#CC[NH2+][C@H]1CN(C(=O)Cc2ccn[nH]2)C[C@@H]1C ZINC001054498792 710935976 /nfs/dbraw/zinc/93/59/76/710935976.db2.gz DNQDLOUGTCSJMX-JQWIXIFHSA-N 1 1 246.314 0.022 20 30 BCEDMO CC#CCN1CC[NH+]([C@@H]2CCN(C(C)=O)C2)CC1 ZINC001051963570 710960777 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710852549 /nfs/dbraw/zinc/85/25/49/710852549.db2.gz PMZGBYNMZYNRCA-ZDUSSCGKSA-N 1 1 247.298 0.892 20 30 BCEDMO C#CC[N@@H+]1CC[C@@](C)(NC(=O)[C@]23C[C@H]2COC3)C1 ZINC001046324089 710859899 /nfs/dbraw/zinc/85/98/99/710859899.db2.gz HXJAYHGIJSUFCL-YUTCNCBUSA-N 1 1 248.326 0.237 20 30 BCEDMO C=CC[NH2+][C@H]1CN(C(=O)c2[nH]nnc2C)C[C@H]1C ZINC001054963108 710943779 /nfs/dbraw/zinc/94/37/79/710943779.db2.gz WYUJKYFCWHYFND-SCZZXKLOSA-N 1 1 249.318 0.349 20 30 BCEDMO C=CC[N@H+]1CCC2(CN(C(=O)c3cc[nH]n3)C2)C1 ZINC001072498685 711378374 /nfs/dbraw/zinc/37/83/74/711378374.db2.gz XXJAFSORVLTEJG-UHFFFAOYSA-N 1 1 246.314 0.744 20 30 BCEDMO C=CC[N@@H+]1CCC2(CN(C(=O)c3ccn[nH]3)C2)C1 ZINC001072498685 711378377 /nfs/dbraw/zinc/37/83/77/711378377.db2.gz XXJAFSORVLTEJG-UHFFFAOYSA-N 1 1 246.314 0.744 20 30 BCEDMO C=CC[N@H+]1CCC2(CN(C(=O)c3ccn[nH]3)C2)C1 ZINC001072498685 711378382 /nfs/dbraw/zinc/37/83/82/711378382.db2.gz XXJAFSORVLTEJG-UHFFFAOYSA-N 1 1 246.314 0.744 20 30 BCEDMO C#CCC[N@H+]1CCO[C@@H]2CCN(C(C)=O)C[C@@H]21 ZINC001074123455 711442092 /nfs/dbraw/zinc/44/20/92/711442092.db2.gz FEYPNANFBVDGCP-QWHCGFSZSA-N 1 1 236.315 0.331 20 30 BCEDMO C#CCC[N@@H+]1CCO[C@@H]2CCN(C(C)=O)C[C@@H]21 ZINC001074123455 711442093 /nfs/dbraw/zinc/44/20/93/711442093.db2.gz FEYPNANFBVDGCP-QWHCGFSZSA-N 1 1 236.315 0.331 20 30 BCEDMO C=CC[N@H+](C)[C@H]1CCN(C(=O)[C@H]2CCCO2)C1 ZINC000971024707 711494880 /nfs/dbraw/zinc/49/48/80/711494880.db2.gz IUSZYNYGBVGACJ-NWDGAFQWSA-N 1 1 238.331 0.884 20 30 BCEDMO C=CC[N@H+](C)[C@H]1CCN(C(=O)[C@@H]2CCCO2)C1 ZINC000971024708 711494984 /nfs/dbraw/zinc/49/49/84/711494984.db2.gz IUSZYNYGBVGACJ-RYUDHWBXSA-N 1 1 238.331 0.884 20 30 BCEDMO C#CC[N@H+](C[C@](C)(O)C(=O)OC)C(C)(C)C ZINC000723033711 711496766 /nfs/dbraw/zinc/49/67/66/711496766.db2.gz MJTHAZQDSDAGKS-LBPRGKRZSA-N 1 1 227.304 0.644 20 30 BCEDMO C#CC[N@H+](C)[C@@H]1CCN(C(=O)[C@H](C)OC)C1 ZINC000971158198 711500981 /nfs/dbraw/zinc/50/09/81/711500981.db2.gz SLZLGKDWCZXYDQ-WDEREUQCSA-N 1 1 224.304 0.187 20 30 BCEDMO C#CCNC(=O)N(C)[C@@H]1CCC[N@@H+](C)C1 ZINC000891567638 711536402 /nfs/dbraw/zinc/53/64/02/711536402.db2.gz KJELZEKWQVTCFO-SNVBAGLBSA-N 1 1 209.293 0.355 20 30 BCEDMO C#CCNC(=O)N(C)[C@H]1CCC[N@@H+](C)C1 ZINC000891567637 711536410 /nfs/dbraw/zinc/53/64/10/711536410.db2.gz KJELZEKWQVTCFO-JTQLQIEISA-N 1 1 209.293 0.355 20 30 BCEDMO C#CCC[N@@H+]1CC[C@@H]2[C@H]1CCCN2CCO ZINC000934261249 711579376 /nfs/dbraw/zinc/57/93/76/711579376.db2.gz DJGJDURTNBTLHD-CHWSQXEVSA-N 1 1 222.332 0.541 20 30 BCEDMO C#CCCN1CC[C@@H]2[C@H]1CCC[N@H+]2CCO ZINC000934261249 711579378 /nfs/dbraw/zinc/57/93/78/711579378.db2.gz DJGJDURTNBTLHD-CHWSQXEVSA-N 1 1 222.332 0.541 20 30 BCEDMO C#CCCN1CC[C@@H]2[C@H]1CCC[N@@H+]2CCO ZINC000934261249 711579380 /nfs/dbraw/zinc/57/93/80/711579380.db2.gz DJGJDURTNBTLHD-CHWSQXEVSA-N 1 1 222.332 0.541 20 30 BCEDMO CCOCCO[NH+]=Cc1cnn(C)c1N ZINC000382389872 711584205 /nfs/dbraw/zinc/58/42/05/711584205.db2.gz LSFUNXBSIJTCLK-UHFFFAOYSA-N 1 1 212.253 0.389 20 30 BCEDMO C#CCC[N@H+]1CC[C@@H]1CNC(=O)c1n[nH]cc1C ZINC001038239978 711592765 /nfs/dbraw/zinc/59/27/65/711592765.db2.gz NLZSRJIQRLBYKB-LLVKDONJSA-N 1 1 246.314 0.546 20 30 BCEDMO C#CCC[N@@H+]1CC[C@@H]1CNC(=O)c1n[nH]cc1C ZINC001038239978 711592768 /nfs/dbraw/zinc/59/27/68/711592768.db2.gz NLZSRJIQRLBYKB-LLVKDONJSA-N 1 1 246.314 0.546 20 30 BCEDMO CC#CC[N@@H+]1CC[C@H]1CNC(=O)[C@@H]1CC1(F)F ZINC001038242875 711600302 /nfs/dbraw/zinc/60/03/02/711600302.db2.gz RCRVDUKDQWJOJK-UWVGGRQHSA-N 1 1 242.269 0.855 20 30 BCEDMO CC#CC[N@H+]1CC[C@H]1CNC(=O)[C@@H]1CC1(F)F ZINC001038242875 711600304 /nfs/dbraw/zinc/60/03/04/711600304.db2.gz RCRVDUKDQWJOJK-UWVGGRQHSA-N 1 1 242.269 0.855 20 30 BCEDMO N#Cc1cncc(CN2CC[NH+](CCO)CC2)c1 ZINC000721546253 711621442 /nfs/dbraw/zinc/62/14/42/711621442.db2.gz SOYDARZOWBRCFV-UHFFFAOYSA-N 1 1 246.314 0.063 20 30 BCEDMO N#Cc1cncc(C[N@H+](CCO)CCCO)c1 ZINC000721554827 711623485 /nfs/dbraw/zinc/62/34/85/711623485.db2.gz DUUUJPBPOREWDY-UHFFFAOYSA-N 1 1 235.287 0.130 20 30 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BCEDMO C=C(C)C[N@@H+]1CC[C@@H]1CNC(=O)c1cn(C)cn1 ZINC001038162587 711761042 /nfs/dbraw/zinc/76/10/42/711761042.db2.gz UEVAWNQMFIRLCH-LLVKDONJSA-N 1 1 248.330 0.800 20 30 BCEDMO C=C(C)C[N@H+]1CC[C@@H]1CNC(=O)c1ccnn1C ZINC001038101645 711767770 /nfs/dbraw/zinc/76/77/70/711767770.db2.gz FUYSDHUPUNVAHN-LLVKDONJSA-N 1 1 248.330 0.800 20 30 BCEDMO C=C(C)C[N@@H+]1CC[C@@H]1CNC(=O)c1ccnn1C ZINC001038101645 711767771 /nfs/dbraw/zinc/76/77/71/711767771.db2.gz FUYSDHUPUNVAHN-LLVKDONJSA-N 1 1 248.330 0.800 20 30 BCEDMO C=C(C)C[N@H+](CCCO)CC(OC)OC ZINC000180642774 711775769 /nfs/dbraw/zinc/77/57/69/711775769.db2.gz OBIZBFQBPBAGRP-UHFFFAOYSA-N 1 1 217.309 0.866 20 30 BCEDMO O=C1[C@@H]([NH2+]Cc2ccccn2)CCCN1O ZINC000895165470 711778299 /nfs/dbraw/zinc/77/82/99/711778299.db2.gz KXMSCQCMPOIOGJ-JTQLQIEISA-N 1 1 221.260 0.551 20 30 BCEDMO O=C1[C@H]([NH2+]Cc2ccccn2)CCCN1O ZINC000895165471 711778305 /nfs/dbraw/zinc/77/83/05/711778305.db2.gz KXMSCQCMPOIOGJ-SNVBAGLBSA-N 1 1 221.260 0.551 20 30 BCEDMO C=CCOCCCC(=O)NC[C@@H]1CC[N@@H+]1C ZINC000928564060 711778365 /nfs/dbraw/zinc/77/83/65/711778365.db2.gz QYCSWKYVUVPRIY-NSHDSACASA-N 1 1 226.320 0.790 20 30 BCEDMO C=CC[NH2+][C@@H]1CCN(C(=O)c2[nH]nnc2C)[C@@H]1C ZINC000986646708 711789663 /nfs/dbraw/zinc/78/96/63/711789663.db2.gz YFWVXWXBICXQGT-NXEZZACHSA-N 1 1 249.318 0.492 20 30 BCEDMO C=CC[NH2+][C@H]1C[C@@H](C)N(C(=O)c2ccn[nH]2)C1 ZINC000988163426 711793020 /nfs/dbraw/zinc/79/30/20/711793020.db2.gz FINFBEPJWPGVGN-ZJUUUORDSA-N 1 1 234.303 0.788 20 30 BCEDMO C=CCC[N@@H+]1CC[C@@H]1CNC(=O)c1ccnn1C ZINC001038111376 711798701 /nfs/dbraw/zinc/79/87/01/711798701.db2.gz IPCQLXQEZXOAJF-LLVKDONJSA-N 1 1 248.330 0.800 20 30 BCEDMO C=CC[N@H+]1C[C@@H]2CCN(C(=O)c3nc[nH]n3)[C@@H]2C1 ZINC001076375526 711805022 /nfs/dbraw/zinc/80/50/22/711805022.db2.gz LFZILKRDMINZFF-VHSXEESVSA-N 1 1 247.302 0.137 20 30 BCEDMO C=CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2cc[nH]c2C)C1 ZINC001076859219 711809449 /nfs/dbraw/zinc/80/94/49/711809449.db2.gz CDUKNIPOWJSDMD-VXGBXAGGSA-N 1 1 249.314 0.284 20 30 BCEDMO C=CC[N@H+]1C[C@@H](O)[C@H](NC(=O)c2cc[nH]c2C)C1 ZINC001076859219 711809450 /nfs/dbraw/zinc/80/94/50/711809450.db2.gz CDUKNIPOWJSDMD-VXGBXAGGSA-N 1 1 249.314 0.284 20 30 BCEDMO C#CCCC[N@@H+](C)CCS(C)(=O)=O ZINC000161117221 711810635 /nfs/dbraw/zinc/81/06/35/711810635.db2.gz ZMFCFTSNOBPQTG-UHFFFAOYSA-N 1 1 203.307 0.376 20 30 BCEDMO C#CCCC[N@H+](C)CCS(C)(=O)=O ZINC000161117221 711810636 /nfs/dbraw/zinc/81/06/36/711810636.db2.gz ZMFCFTSNOBPQTG-UHFFFAOYSA-N 1 1 203.307 0.376 20 30 BCEDMO C#CCCC[N@@H+]1C[C@H](C(N)=O)CC[C@@H]1C ZINC000161119228 711810651 /nfs/dbraw/zinc/81/06/51/711810651.db2.gz KIBSYSFZHXUUNV-WDEREUQCSA-N 1 1 208.305 0.986 20 30 BCEDMO CC#CC[N@@H+]1CC[C@@H]1CNC(=O)[C@@H]1CCOC1 ZINC001038099357 711824975 /nfs/dbraw/zinc/82/49/75/711824975.db2.gz WVQJJUOMXVAVPB-VXGBXAGGSA-N 1 1 236.315 0.237 20 30 BCEDMO CC#CC[N@H+]1CC[C@@H]1CNC(=O)[C@@H]1CCOC1 ZINC001038099357 711824977 /nfs/dbraw/zinc/82/49/77/711824977.db2.gz WVQJJUOMXVAVPB-VXGBXAGGSA-N 1 1 236.315 0.237 20 30 BCEDMO C[C@@H](O)C1CC[NH+](CC(=O)NCCC#N)CC1 ZINC000225791149 711829474 /nfs/dbraw/zinc/82/94/74/711829474.db2.gz MERUZBKFTQMVCS-SNVBAGLBSA-N 1 1 239.319 0.109 20 30 BCEDMO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1cc(CC)n[nH]1 ZINC001038068154 711876808 /nfs/dbraw/zinc/87/68/08/711876808.db2.gz PRSWTYHEQAWEAH-LLVKDONJSA-N 1 1 248.330 0.962 20 30 BCEDMO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1cc(CC)n[nH]1 ZINC001038068154 711876812 /nfs/dbraw/zinc/87/68/12/711876812.db2.gz PRSWTYHEQAWEAH-LLVKDONJSA-N 1 1 248.330 0.962 20 30 BCEDMO C=CCC[N@@H+]1CC[C@@H]1CNC(=O)c1[nH]nnc1C ZINC001038583134 711877803 /nfs/dbraw/zinc/87/78/03/711877803.db2.gz SFGPHHIWAHMCIX-SNVBAGLBSA-N 1 1 249.318 0.493 20 30 BCEDMO C#CC[NH+]1CC(CNC(=O)[C@H]2CCC2(F)F)C1 ZINC001031760477 711890200 /nfs/dbraw/zinc/89/02/00/711890200.db2.gz GGNGGIBOWUPQMT-SNVBAGLBSA-N 1 1 242.269 0.713 20 30 BCEDMO C#CC[NH+]1CC(CNC(=O)[C@H]2C[C@@]23CCOC3)C1 ZINC001032115732 711902944 /nfs/dbraw/zinc/90/29/44/711902944.db2.gz PCTFKHJICSMJLR-TZMCWYRMSA-N 1 1 248.326 0.094 20 30 BCEDMO C#CC[NH+]1CC(CNC(=O)[C@@H]2C[C@]23CCOC3)C1 ZINC001032115728 711903111 /nfs/dbraw/zinc/90/31/11/711903111.db2.gz PCTFKHJICSMJLR-JSGCOSHPSA-N 1 1 248.326 0.094 20 30 BCEDMO C=CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)Cc1cnoc1 ZINC001032582068 711927024 /nfs/dbraw/zinc/92/70/24/711927024.db2.gz MRHYKXBENQANRA-RYUDHWBXSA-N 1 1 247.298 0.688 20 30 BCEDMO C=CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)Cc1cnoc1 ZINC001032582068 711927026 /nfs/dbraw/zinc/92/70/26/711927026.db2.gz MRHYKXBENQANRA-RYUDHWBXSA-N 1 1 247.298 0.688 20 30 BCEDMO C#CCC[NH+]1CC(N(C)C(=O)Cc2ncc[nH]2)C1 ZINC001044091719 711957795 /nfs/dbraw/zinc/95/77/95/711957795.db2.gz JOEISWPRCPCSKV-UHFFFAOYSA-N 1 1 246.314 0.118 20 30 BCEDMO CC#CC[N@@H+]1CC[C@H](N(C)C(=O)CC)C1 ZINC001032846014 711962006 /nfs/dbraw/zinc/96/20/06/711962006.db2.gz JRUBKKFCIJWYCU-NSHDSACASA-N 1 1 208.305 0.952 20 30 BCEDMO C#CC[N@H+]1CC[C@@H](N(C)C(=O)c2ccon2)C1 ZINC001032919936 711967800 /nfs/dbraw/zinc/96/78/00/711967800.db2.gz OTLNRMIHEYVPPC-SNVBAGLBSA-N 1 1 233.271 0.454 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H](N(C)C(=O)c2ccon2)C1 ZINC001032919936 711967803 /nfs/dbraw/zinc/96/78/03/711967803.db2.gz OTLNRMIHEYVPPC-SNVBAGLBSA-N 1 1 233.271 0.454 20 30 BCEDMO C#CCN1CC[C@@H](N(C)C(=O)[C@@H]2CCC[N@H+]2C)C1 ZINC001032945230 711969269 /nfs/dbraw/zinc/96/92/69/711969269.db2.gz OTRWRORIHXWSRQ-OLZOCXBDSA-N 1 1 249.358 0.247 20 30 BCEDMO C#CCC[N@@H+]1CC[C@H](N(C)C(=O)c2cocn2)C1 ZINC001032956860 711969591 /nfs/dbraw/zinc/96/95/91/711969591.db2.gz KGAFIMCIUODSJS-NSHDSACASA-N 1 1 247.298 0.844 20 30 BCEDMO C#CC[N@H+]1CC[C@H](N(C)C(=O)c2cocn2)C1 ZINC001032956091 711969618 /nfs/dbraw/zinc/96/96/18/711969618.db2.gz TZRWGUUMVXEVMX-JTQLQIEISA-N 1 1 233.271 0.454 20 30 BCEDMO C#CC[N@@H+]1CC[C@H](N(C)C(=O)c2cocn2)C1 ZINC001032956091 711969619 /nfs/dbraw/zinc/96/96/19/711969619.db2.gz TZRWGUUMVXEVMX-JTQLQIEISA-N 1 1 233.271 0.454 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H](N(C)C(=O)c2ccn(C)c2)C1 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C#CC[N@H+]1CC[C@H](N(C)C(=O)c2conc2C)C1 ZINC001033378333 711987860 /nfs/dbraw/zinc/98/78/60/711987860.db2.gz IDQDIPVTGSFXAC-NSHDSACASA-N 1 1 247.298 0.763 20 30 BCEDMO C#CC[N@@H+]1CC[C@H](N(C)C(=O)c2conc2C)C1 ZINC001033378333 711987863 /nfs/dbraw/zinc/98/78/63/711987863.db2.gz IDQDIPVTGSFXAC-NSHDSACASA-N 1 1 247.298 0.763 20 30 BCEDMO C#CC[N@@H+]1CC[C@H](N(C)C(=O)[C@H]2CC23CC3)C1 ZINC001033450124 711992045 /nfs/dbraw/zinc/99/20/45/711992045.db2.gz RDDGBMLNESBPHZ-NWDGAFQWSA-N 1 1 232.327 0.952 20 30 BCEDMO C#CC[N@H+]1CC[C@H](N(C)C(=O)c2ccnnc2)C1 ZINC001033453001 711992407 /nfs/dbraw/zinc/99/24/07/711992407.db2.gz MAIWSHGXSRBSKI-LBPRGKRZSA-N 1 1 244.298 0.256 20 30 BCEDMO C#CC[N@@H+]1CC[C@H](N(C)C(=O)c2ccnnc2)C1 ZINC001033453001 711992409 /nfs/dbraw/zinc/99/24/09/711992409.db2.gz MAIWSHGXSRBSKI-LBPRGKRZSA-N 1 1 244.298 0.256 20 30 BCEDMO C=CC[N@@H+]1CC[C@@H](N(C)C(=O)Cc2nnc[nH]2)C1 ZINC001033563399 712004408 /nfs/dbraw/zinc/00/44/08/712004408.db2.gz WARHXFBTGGOFPR-SNVBAGLBSA-N 1 1 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C#CC[N@H+]1C[C@@H](C)[C@H](NC(=O)c2ccn(C)n2)C1 ZINC001080937403 712353697 /nfs/dbraw/zinc/35/36/97/712353697.db2.gz IEHOICQBRJCQDQ-ZYHUDNBSSA-N 1 1 246.314 0.103 20 30 BCEDMO C#CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2ccn(C)n2)C1 ZINC001080937403 712353698 /nfs/dbraw/zinc/35/36/98/712353698.db2.gz IEHOICQBRJCQDQ-ZYHUDNBSSA-N 1 1 246.314 0.103 20 30 BCEDMO C#CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)[C@@H]2CC23CC3)C1 ZINC001080505909 712353796 /nfs/dbraw/zinc/35/37/96/712353796.db2.gz JOJZXBSSAFVSCD-GRYCIOLGSA-N 1 1 232.327 0.856 20 30 BCEDMO C=CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)Cc2ncc[nH]2)C1 ZINC001080673317 712353937 /nfs/dbraw/zinc/35/39/37/712353937.db2.gz IVYCXDNZTHNHGH-GHMZBOCLSA-N 1 1 248.330 0.575 20 30 BCEDMO C[C@H](C#N)OCC[N@H+]1CCC[C@H](O)CC1 ZINC000378752039 712359237 /nfs/dbraw/zinc/35/92/37/712359237.db2.gz VMTITDNMKVSFEQ-MNOVXSKESA-N 1 1 212.293 0.762 20 30 BCEDMO CC(=[NH+]N[C@@H](C)CO)c1csc(N)n1 ZINC000379569491 712388214 /nfs/dbraw/zinc/38/82/14/712388214.db2.gz 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/nfs/dbraw/zinc/37/91/92/348379192.db2.gz HXYRIRFLLANNOI-NEPJUHHUSA-N 1 1 240.303 0.536 20 30 BCEDMO CCOC(=O)[C@@](C)(O)C[N@H+]1CC[C@](C)(C#N)C1 ZINC000595842866 348379193 /nfs/dbraw/zinc/37/91/93/348379193.db2.gz HXYRIRFLLANNOI-NEPJUHHUSA-N 1 1 240.303 0.536 20 30 BCEDMO C=C[C@H](C(=O)OC)[N@@H+]1C[C@H](C)[C@@](C)(CO)C1 ZINC000595859956 348381848 /nfs/dbraw/zinc/38/18/48/348381848.db2.gz FSJMQGPASWMOMN-HOSYDEDBSA-N 1 1 227.304 0.664 20 30 BCEDMO C=C[C@H](C(=O)OC)[N@H+]1C[C@H](C)[C@@](C)(CO)C1 ZINC000595859956 348381849 /nfs/dbraw/zinc/38/18/49/348381849.db2.gz FSJMQGPASWMOMN-HOSYDEDBSA-N 1 1 227.304 0.664 20 30 BCEDMO C[C@H]1C[N@@H+](CCOCCC#N)C[C@@]1(C)CO ZINC000595861624 348382861 /nfs/dbraw/zinc/38/28/61/348382861.db2.gz XHKDUBYRQMHCSC-RYUDHWBXSA-N 1 1 226.320 0.867 20 30 BCEDMO C=C1C[C@H]2CC[C@@H](C1)[N@@H+]2CC(=O)NCC#N ZINC000595845623 348355441 /nfs/dbraw/zinc/35/54/41/348355441.db2.gz RIJFEWLHGWYCJF-PHIMTYICSA-N 1 1 219.288 0.809 20 30 BCEDMO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@@H]2COC[C@@H]2C1 ZINC000595828646 348364994 /nfs/dbraw/zinc/36/49/94/348364994.db2.gz YMNGWGYESVNSFM-OUAUKWLOSA-N 1 1 225.288 0.682 20 30 BCEDMO C=C[C@H](C(=O)OC)[N@H+]1CC[C@@H]2COC[C@@H]2C1 ZINC000595828646 348364995 /nfs/dbraw/zinc/36/49/95/348364995.db2.gz YMNGWGYESVNSFM-OUAUKWLOSA-N 1 1 225.288 0.682 20 30 BCEDMO C[N@H+](CC(=O)NCC#N)CC1=CCSC1 ZINC000595887931 348389263 /nfs/dbraw/zinc/38/92/63/348389263.db2.gz ICNFOKHKDHURDX-UHFFFAOYSA-N 1 1 225.317 0.231 20 30 BCEDMO C[N@@H+](CC(=O)NCC#N)CC1=CCSC1 ZINC000595887931 348389264 /nfs/dbraw/zinc/38/92/64/348389264.db2.gz ICNFOKHKDHURDX-UHFFFAOYSA-N 1 1 225.317 0.231 20 30 BCEDMO C=C(C)C[N@@H+]1CCC[C@@H]1C(=O)NCC(=O)OC ZINC000419341716 192125385 /nfs/dbraw/zinc/12/53/85/192125385.db2.gz AWLKQRWKYIKXAB-SNVBAGLBSA-N 1 1 240.303 0.316 20 30 BCEDMO C[C@@H]1CN(c2c(C#N)cnn2C)C[C@H](C)[N@@H+]1C ZINC000596247288 348486966 /nfs/dbraw/zinc/48/69/66/348486966.db2.gz NBFDTPUBNONDRT-AOOOYVTPSA-N 1 1 233.319 0.821 20 30 BCEDMO Cn1ncc(C#N)c1NCC1=CC[N@@H+](C)CC1 ZINC000596183788 348455898 /nfs/dbraw/zinc/45/58/98/348455898.db2.gz BLYBVJDHMFKQLG-UHFFFAOYSA-N 1 1 231.303 0.966 20 30 BCEDMO C[C@@H]1C[N@@H+](C)[C@@H](C)CN1c1cc(C#N)cnn1 ZINC000596177125 348462372 /nfs/dbraw/zinc/46/23/72/348462372.db2.gz DZFREFOFKXKWHA-VHSXEESVSA-N 1 1 231.303 0.877 20 30 BCEDMO Cn1c[nH+]cc1CCn1ccn2ncc(C#N)c12 ZINC000596275579 348494769 /nfs/dbraw/zinc/49/47/69/348494769.db2.gz VZHFHYWIBCJYNT-UHFFFAOYSA-N 1 1 240.270 0.984 20 30 BCEDMO CN(C[C@H]1CCC[N@H+]1C)c1c(C#N)cnn1C ZINC000596278451 348495073 /nfs/dbraw/zinc/49/50/73/348495073.db2.gz NFGMGUBMUNHYTE-LLVKDONJSA-N 1 1 233.319 0.822 20 30 BCEDMO CCC[N@H+]1CC[C@@H](NC(=O)NC[C@@H](C)C#N)C1 ZINC000596552372 348576757 /nfs/dbraw/zinc/57/67/57/348576757.db2.gz WBRLOMOAPWNAEF-WDEREUQCSA-N 1 1 238.335 0.930 20 30 BCEDMO COCC[N@@H+](C)CCNC(=O)[C@H](C)CC#N ZINC000597087425 348656524 /nfs/dbraw/zinc/65/65/24/348656524.db2.gz BEBKVFAGXIVXBD-SNVBAGLBSA-N 1 1 227.308 0.231 20 30 BCEDMO COCC[NH+]1CCN(C(=O)[C@@H](C)CC#N)CC1 ZINC000597222649 348693337 /nfs/dbraw/zinc/69/33/37/348693337.db2.gz XETNJMGCUQATFR-NSHDSACASA-N 1 1 239.319 0.327 20 30 BCEDMO CC[N@@H+](C)C[C@H](O)CN(C)[C@H](C)CC#N ZINC000308811667 348698592 /nfs/dbraw/zinc/69/85/92/348698592.db2.gz HKWVMIYVYVNLTG-MNOVXSKESA-N 1 1 213.325 0.533 20 30 BCEDMO C[N@H+]1CCC[C@H]1[C@@H]1COCCN1C(=O)CC#N ZINC000597693998 348777175 /nfs/dbraw/zinc/77/71/75/348777175.db2.gz HXQITAIHYOGUBK-QWRGUYRKSA-N 1 1 237.303 0.222 20 30 BCEDMO C[C@H](CC#N)C(=O)N1CC[C@@H]2C[N@@H+](C)C[C@@H]21 ZINC000597690039 348780785 /nfs/dbraw/zinc/78/07/85/348780785.db2.gz TVUINVZGFNDNFK-MXWKQRLJSA-N 1 1 221.304 0.699 20 30 BCEDMO C[C@H](C#N)N(C(=O)[C@H]1CC[N@@H+](C)C1)C1CC1 ZINC000598127588 348893620 /nfs/dbraw/zinc/89/36/20/348893620.db2.gz CHPQHRWNXRTBHO-ZJUUUORDSA-N 1 1 221.304 0.841 20 30 BCEDMO CC(C)[N@@H+](C)CC(=O)N1CC(CC#N)C1 ZINC000598035352 348872037 /nfs/dbraw/zinc/87/20/37/348872037.db2.gz MEFSBCJOADMUOI-UHFFFAOYSA-N 1 1 209.293 0.699 20 30 BCEDMO CCC[N@H+]1CC[C@@H](NC(=O)CSCC#N)C1 ZINC000598341604 348933263 /nfs/dbraw/zinc/93/32/63/348933263.db2.gz DLRGFRSKXHBKEP-SNVBAGLBSA-N 1 1 241.360 0.844 20 30 BCEDMO C[N@@H+](C[C@H](O)CC(C)(C)C#N)[C@H]1CCNC1=O ZINC000598598199 348992117 /nfs/dbraw/zinc/99/21/17/348992117.db2.gz BLAFRXGSKQDEDO-ZJUUUORDSA-N 1 1 239.319 0.107 20 30 BCEDMO CCNC(=O)C[N@@H+](C)C[C@@H](O)CC(C)(C)C#N ZINC000598585438 348995187 /nfs/dbraw/zinc/99/51/87/348995187.db2.gz CWUVLANWQMFMKM-JTQLQIEISA-N 1 1 241.335 0.355 20 30 BCEDMO CC(C)(C#N)C[C@@H](O)C[N@H+]1CCC[C@H](O)C1 ZINC000598586982 348995840 /nfs/dbraw/zinc/99/58/40/348995840.db2.gz MKMQXVPKKXTKJY-WDEREUQCSA-N 1 1 226.320 0.744 20 30 BCEDMO CC(C)(C#N)C[C@H](O)C[N@H+]1CCC[C@H](CO)C1 ZINC000598586929 348995895 /nfs/dbraw/zinc/99/58/95/348995895.db2.gz LIOJOYZKQIMLQH-RYUDHWBXSA-N 1 1 240.347 0.991 20 30 BCEDMO CC(C)(C#N)C[C@@H](O)CN1C[C@H]2C[NH2+]C[C@H]2C1 ZINC000598586686 348995944 /nfs/dbraw/zinc/99/59/44/348995944.db2.gz WPBADMCSOINVKT-GRYCIOLGSA-N 1 1 237.347 0.438 20 30 BCEDMO CNC(=O)CC[N@@H+](C)C[C@@H](O)CC(C)(C)C#N ZINC000598588978 348996330 /nfs/dbraw/zinc/99/63/30/348996330.db2.gz FXNCOSDPBMZLRP-JTQLQIEISA-N 1 1 241.335 0.355 20 30 BCEDMO CNC(=O)CC[N@@H+](C)C[C@H](O)CC(C)(C)C#N ZINC000598588979 348996971 /nfs/dbraw/zinc/99/69/71/348996971.db2.gz FXNCOSDPBMZLRP-SNVBAGLBSA-N 1 1 241.335 0.355 20 30 BCEDMO CC(C)(C#N)C[C@@H](O)C[N@H+]1CC[C@@H](CO)C1 ZINC000598592169 348997413 /nfs/dbraw/zinc/99/74/13/348997413.db2.gz GSKPCFLSCCTIFQ-GHMZBOCLSA-N 1 1 226.320 0.601 20 30 BCEDMO C[N@@H+](C[C@H](O)CC(C)(C)C#N)CC(C)(C)O ZINC000598593833 348998560 /nfs/dbraw/zinc/99/85/60/348998560.db2.gz WIHIZCTXCSPUOL-SNVBAGLBSA-N 1 1 228.336 0.990 20 30 BCEDMO CC(C)(C#N)C[C@H](O)C[N@H+]1C[C@@H](O)C(C)(C)C1 ZINC000598615082 349000420 /nfs/dbraw/zinc/00/04/20/349000420.db2.gz SOHPQMVMYKDOCW-WDEREUQCSA-N 1 1 240.347 0.990 20 30 BCEDMO C[N@H+]1CC[C@H](C(=O)N2CC[C@](C)(C#N)C2)C1 ZINC000598409486 348965144 /nfs/dbraw/zinc/96/51/44/348965144.db2.gz BCKCWYAZLMKOCG-CMPLNLGQSA-N 1 1 221.304 0.700 20 30 BCEDMO CC(=O)NCC[N@H+](C)C[C@@H](O)CC(C)(C)C#N ZINC000598626134 349003934 /nfs/dbraw/zinc/00/39/34/349003934.db2.gz SGOJSYZXUFDXID-NSHDSACASA-N 1 1 241.335 0.355 20 30 BCEDMO C[N@@H+](C[C@@H](O)CC(C)(C)C#N)C1CC(O)C1 ZINC000598605681 349006691 /nfs/dbraw/zinc/00/66/91/349006691.db2.gz UDHCEPYWDDJJSD-ILDUYXDCSA-N 1 1 226.320 0.742 20 30 BCEDMO COC(=O)[C@@H](C)[N@H+](C)C[C@H](O)CC(C)(C)C#N ZINC000598610574 349006926 /nfs/dbraw/zinc/00/69/26/349006926.db2.gz IANQNIKIIJGAGQ-NXEZZACHSA-N 1 1 242.319 0.780 20 30 BCEDMO COC(=O)[C@@H](C)[N@@H+](C)C[C@H](O)CC(C)(C)C#N ZINC000598610574 349006931 /nfs/dbraw/zinc/00/69/31/349006931.db2.gz IANQNIKIIJGAGQ-NXEZZACHSA-N 1 1 242.319 0.780 20 30 BCEDMO N#Cc1ccc(NCC[N@@H+]2CC[C@@H](O)C2)cn1 ZINC000599176819 349108113 /nfs/dbraw/zinc/10/81/13/349108113.db2.gz ZPPPKERYRRTELY-GFCCVEGCSA-N 1 1 232.287 0.432 20 30 BCEDMO N#Cc1ncccc1NCC[N@@H+]1CC[C@H](O)C1 ZINC000599199195 349116526 /nfs/dbraw/zinc/11/65/26/349116526.db2.gz GXYCYCGVKWGTGE-JTQLQIEISA-N 1 1 232.287 0.432 20 30 BCEDMO Cc1ccc(C[N@H+](C)CC(N)=O)cc1C#N ZINC000599266090 349135056 /nfs/dbraw/zinc/13/50/56/349135056.db2.gz YDRKFFCZUYNFCZ-UHFFFAOYSA-N 1 1 217.272 0.784 20 30 BCEDMO Cc1ccc(C[N@@H+](C)CC(N)=O)cc1C#N ZINC000599266090 349135060 /nfs/dbraw/zinc/13/50/60/349135060.db2.gz YDRKFFCZUYNFCZ-UHFFFAOYSA-N 1 1 217.272 0.784 20 30 BCEDMO C[C@H](C#N)C[N@H+](C)C[C@@H](O)CC1(O)CCC1 ZINC000599278951 349138506 /nfs/dbraw/zinc/13/85/06/349138506.db2.gz JGBONOCFITWXFK-MNOVXSKESA-N 1 1 226.320 0.744 20 30 BCEDMO C[C@H](C#N)C[N@@H+](C)C[C@@H](O)CC1(O)CCC1 ZINC000599278951 349138509 /nfs/dbraw/zinc/13/85/09/349138509.db2.gz JGBONOCFITWXFK-MNOVXSKESA-N 1 1 226.320 0.744 20 30 BCEDMO C[C@@H](C#N)C[N@H+](C)C[C@H](O)CC1(O)CCC1 ZINC000599278953 349138857 /nfs/dbraw/zinc/13/88/57/349138857.db2.gz JGBONOCFITWXFK-WDEREUQCSA-N 1 1 226.320 0.744 20 30 BCEDMO C[C@@H](C#N)C[N@@H+](C)C[C@H](O)CC1(O)CCC1 ZINC000599278953 349138859 /nfs/dbraw/zinc/13/88/59/349138859.db2.gz JGBONOCFITWXFK-WDEREUQCSA-N 1 1 226.320 0.744 20 30 BCEDMO C[C@H](CC#N)[N@H+](C)C[C@@H](O)CC1(O)CCC1 ZINC000599313466 349146370 /nfs/dbraw/zinc/14/63/70/349146370.db2.gz ZJWKXLHUGXLYSD-MNOVXSKESA-N 1 1 226.320 0.886 20 30 BCEDMO C[C@H](CC#N)[N@@H+](C)C[C@@H](O)CC1(O)CCC1 ZINC000599313466 349146374 /nfs/dbraw/zinc/14/63/74/349146374.db2.gz ZJWKXLHUGXLYSD-MNOVXSKESA-N 1 1 226.320 0.886 20 30 BCEDMO C[N@@H+](C[C@@H](O)CC1(C#N)CC1)CC1(O)CCC1 ZINC000599363793 349160923 /nfs/dbraw/zinc/16/09/23/349160923.db2.gz FDTJGAMGOLXTTN-NSHDSACASA-N 1 1 238.331 0.888 20 30 BCEDMO C=CC[C@H](CO)NC(=O)NC[C@@H]1CCC[N@@H+]1C ZINC000273275526 192390395 /nfs/dbraw/zinc/39/03/95/192390395.db2.gz KGNQUJXGKXGWBV-MNOVXSKESA-N 1 1 241.335 0.317 20 30 BCEDMO C[C@H](CCC#N)[NH+]1CCN(c2nccnn2)CC1 ZINC000599511078 349214470 /nfs/dbraw/zinc/21/44/70/349214470.db2.gz ATXOPUCZNXEWKV-LLVKDONJSA-N 1 1 246.318 0.686 20 30 BCEDMO Cn1cc(CC[N@H+]2CCC[C@@H](CC#N)C2)nn1 ZINC000599469148 349193140 /nfs/dbraw/zinc/19/31/40/349193140.db2.gz KQBHATTVEXCQPP-NSHDSACASA-N 1 1 233.319 0.983 20 30 BCEDMO C=CC[C@@H]1CC[N@@H+](CC(=O)NCC#N)C1 ZINC000599526809 349207372 /nfs/dbraw/zinc/20/73/72/349207372.db2.gz UBOMGWZMJHMNOO-SNVBAGLBSA-N 1 1 207.277 0.524 20 30 BCEDMO N#CCNC(=O)C[N@H+]1CCCC2(CC2)CC1 ZINC000599672972 349241617 /nfs/dbraw/zinc/24/16/17/349241617.db2.gz LFPSBTQQCFPLHM-UHFFFAOYSA-N 1 1 221.304 0.892 20 30 BCEDMO COC[C@]1(C)C[N@H+](CCOCCC#N)CCO1 ZINC000599692219 349246378 /nfs/dbraw/zinc/24/63/78/349246378.db2.gz CZWLTCAEGVSLRO-LBPRGKRZSA-N 1 1 242.319 0.654 20 30 BCEDMO COC[C@]1(C)C[N@@H+](CCOCCC#N)CCO1 ZINC000599692219 349246381 /nfs/dbraw/zinc/24/63/81/349246381.db2.gz CZWLTCAEGVSLRO-LBPRGKRZSA-N 1 1 242.319 0.654 20 30 BCEDMO C[C@@H](CCC#N)[N@@H+]1CCO[C@@H](CC(N)=O)C1 ZINC000599664413 349247321 /nfs/dbraw/zinc/24/73/21/349247321.db2.gz MJVOZILGLVILAB-UWVGGRQHSA-N 1 1 225.292 0.255 20 30 BCEDMO C[C@@H](CCC#N)[N@H+]1CCO[C@@H](CC(N)=O)C1 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C#CC[NH+]1CCC(N2CCOC[C@H]2C)CC1 ZINC000491615345 385158323 /nfs/dbraw/zinc/15/83/23/385158323.db2.gz CJVFPIBGBSZEDT-GFCCVEGCSA-N 1 1 222.332 0.805 20 30 BCEDMO C#CCNC(=O)CCN1CC[N@@H+](C)[C@H](C)[C@@H]1C ZINC000491616828 385160088 /nfs/dbraw/zinc/16/00/88/385160088.db2.gz BWQSOZRXUINKTE-NEPJUHHUSA-N 1 1 237.347 0.150 20 30 BCEDMO C#CCNC(=O)CCN1CC[N@H+](C)[C@H](C)[C@@H]1C ZINC000491616828 385160090 /nfs/dbraw/zinc/16/00/90/385160090.db2.gz BWQSOZRXUINKTE-NEPJUHHUSA-N 1 1 237.347 0.150 20 30 BCEDMO C#CC[N@@H+](C)CCCNC(=O)c1c[nH]c(C#N)c1 ZINC000294068302 533107914 /nfs/dbraw/zinc/10/79/14/533107914.db2.gz VONCZEKZQYIALD-UHFFFAOYSA-N 1 1 244.298 0.571 20 30 BCEDMO C#CC[N@H+](C)CCCNc1nccn(CC)c1=O ZINC000292740184 533109698 /nfs/dbraw/zinc/10/96/98/533109698.db2.gz IURWZAJXMSQKRP-UHFFFAOYSA-N 1 1 248.330 0.630 20 30 BCEDMO C#CCNC(=O)[C@@H](C)[N@@H+]1CCCO[C@H](CF)C1 ZINC000491630567 385250914 /nfs/dbraw/zinc/25/09/14/385250914.db2.gz PJZFVMSNYNNBTR-GHMZBOCLSA-N 1 1 242.294 0.185 20 30 BCEDMO C#CCNC(=O)[C@@H](C)[N@H+]1CCCO[C@H](CF)C1 ZINC000491630567 385250920 /nfs/dbraw/zinc/25/09/20/385250920.db2.gz PJZFVMSNYNNBTR-GHMZBOCLSA-N 1 1 242.294 0.185 20 30 BCEDMO C=CC[C@@H](CO)C[NH2+]Cc1n[nH]cc1C ZINC000308907492 385283650 /nfs/dbraw/zinc/28/36/50/385283650.db2.gz CXZPATHLLMZGIX-SNVBAGLBSA-N 1 1 209.293 0.992 20 30 BCEDMO CC(C)[N@H+](CCC#N)C[C@@H]1CCC(=O)N1 ZINC000308917330 385288940 /nfs/dbraw/zinc/28/89/40/385288940.db2.gz ISTQSOCDLRHDTK-JTQLQIEISA-N 1 1 209.293 0.889 20 30 BCEDMO CC(C)[N@@H+](CCC#N)C[C@@H]1CCC(=O)N1 ZINC000308917330 385288943 /nfs/dbraw/zinc/28/89/43/385288943.db2.gz ISTQSOCDLRHDTK-JTQLQIEISA-N 1 1 209.293 0.889 20 30 BCEDMO C=CCC[C@H](CO)[NH2+]C[C@@H](O)CN1CCCC1 ZINC000320613228 385408482 /nfs/dbraw/zinc/40/84/82/385408482.db2.gz HAYYIQFLONCWEG-CHWSQXEVSA-N 1 1 242.363 0.360 20 30 BCEDMO C#CCNC(=O)CC[N@@H+]1CC[C@@H](OC)C[C@H]1C ZINC000491670797 385429400 /nfs/dbraw/zinc/42/94/00/385429400.db2.gz FBSDTCQBUCLUIE-VXGBXAGGSA-N 1 1 238.331 0.625 20 30 BCEDMO N#CC[C@@]1(O)CC[N@@H+](C[C@H]2CCCO2)C1 ZINC000592146203 385567894 /nfs/dbraw/zinc/56/78/94/385567894.db2.gz AJONGHHIXVAUHO-GHMZBOCLSA-N 1 1 210.277 0.516 20 30 BCEDMO C[C@@H]1CC[N@@H+](CC(=O)N2CC(C#N)C2)C1 ZINC000594365235 385600539 /nfs/dbraw/zinc/60/05/39/385600539.db2.gz ZLJOZHBAALNTAF-SECBINFHSA-N 1 1 207.277 0.310 20 30 BCEDMO N#CCCOCC[N@@H+]1CCC[C@]12CCNC2=O ZINC000593996760 385592918 /nfs/dbraw/zinc/59/29/18/385592918.db2.gz RFEPAXNLOWQFRW-GFCCVEGCSA-N 1 1 237.303 0.271 20 30 BCEDMO C=CCOCC(=O)N1CC[C@H]2C[N@H+](C)C[C@@H]21 ZINC000644821149 385629172 /nfs/dbraw/zinc/62/91/72/385629172.db2.gz IIHGDHKKEYKAOB-QWRGUYRKSA-N 1 1 224.304 0.352 20 30 BCEDMO CC#CC[N@@H+](C)CC[C@@H]1CCS(=O)(=O)C1 ZINC000645262407 385680560 /nfs/dbraw/zinc/68/05/60/385680560.db2.gz MZPNPPUOYKOKIN-LLVKDONJSA-N 1 1 229.345 0.766 20 30 BCEDMO CC#CC[N@@H+](C)CC[C@H]1CCS(=O)(=O)C1 ZINC000645262408 385681268 /nfs/dbraw/zinc/68/12/68/385681268.db2.gz MZPNPPUOYKOKIN-NSHDSACASA-N 1 1 229.345 0.766 20 30 BCEDMO C=C[C@@H](CO)[NH2+]Cc1ccnc(N(C)C)n1 ZINC000309553069 385686422 /nfs/dbraw/zinc/68/64/22/385686422.db2.gz IWGMICHYMSMPEQ-VIFPVBQESA-N 1 1 222.292 0.179 20 30 BCEDMO CC#CCC[N@H+]1CCNC(=O)[C@@H]1C(C)C ZINC000185026652 385721706 /nfs/dbraw/zinc/72/17/06/385721706.db2.gz GEBMDMUTLUXHSR-NSHDSACASA-N 1 1 208.305 0.856 20 30 BCEDMO CNC(=O)[C@@H]1C[N@@H+]([C@H]2CC[C@@H](C#N)C2)CCO1 ZINC000408384604 385798326 /nfs/dbraw/zinc/79/83/26/385798326.db2.gz ZVRZWIQYMLWSTB-VWYCJHECSA-N 1 1 237.303 0.125 20 30 BCEDMO CNC(=O)[C@@H]1C[N@H+]([C@H]2CC[C@@H](C#N)C2)CCO1 ZINC000408384604 385798332 /nfs/dbraw/zinc/79/83/32/385798332.db2.gz ZVRZWIQYMLWSTB-VWYCJHECSA-N 1 1 237.303 0.125 20 30 BCEDMO C[N@H+](CC(=O)NC1CC1)[C@H]1CC[C@@H](C#N)C1 ZINC000408384165 385802431 /nfs/dbraw/zinc/80/24/31/385802431.db2.gz YTUUBPUYWFVELF-KOLCDFICSA-N 1 1 221.304 0.889 20 30 BCEDMO C[N@@H+](CC(=O)NC1CC1)[C@H]1CC[C@@H](C#N)C1 ZINC000408384165 385802437 /nfs/dbraw/zinc/80/24/37/385802437.db2.gz YTUUBPUYWFVELF-KOLCDFICSA-N 1 1 221.304 0.889 20 30 BCEDMO C[N@@H+](CCN1CCOCC1)CC1(CC#N)CC1 ZINC000602772421 385820048 /nfs/dbraw/zinc/82/00/48/385820048.db2.gz IWYGONVAQAGINZ-UHFFFAOYSA-N 1 1 237.347 0.944 20 30 BCEDMO Cc1cc(C#N)nc(N2CCC[N@H+](C)CC2)n1 ZINC000231896418 385851319 /nfs/dbraw/zinc/85/13/19/385851319.db2.gz OOQGACQZVZBLHD-UHFFFAOYSA-N 1 1 231.303 0.799 20 30 BCEDMO N#Cc1ccnc(N2CC[NH+](C3CC3)CC2)n1 ZINC000231898080 385853393 /nfs/dbraw/zinc/85/33/93/385853393.db2.gz LZVBODAEZLUTAM-UHFFFAOYSA-N 1 1 229.287 0.633 20 30 BCEDMO CN(CCC#N)C[C@@H](O)C[N@H+]1CCC12CCC2 ZINC000414142643 385989371 /nfs/dbraw/zinc/98/93/71/385989371.db2.gz IHVUWTCHFYUGCI-GFCCVEGCSA-N 1 1 237.347 0.821 20 30 BCEDMO CN(CCC#N)C[C@H](O)C[N@H+]1CCC12CCC2 ZINC000414142645 385989478 /nfs/dbraw/zinc/98/94/78/385989478.db2.gz IHVUWTCHFYUGCI-LBPRGKRZSA-N 1 1 237.347 0.821 20 30 BCEDMO C#CC[N@@H+]1CCCC[C@H]1[C@@H]1CNC(=O)C1 ZINC000372853885 533153616 /nfs/dbraw/zinc/15/36/16/533153616.db2.gz BTLYCBUXXBHZDV-QWRGUYRKSA-N 1 1 206.289 0.610 20 30 BCEDMO CN(CCC#N)C[C@H](O)C[N@H+]1CC[C@H]1C1CC1 ZINC000414143288 385993077 /nfs/dbraw/zinc/99/30/77/385993077.db2.gz LJIXMEYMNSEGAF-STQMWFEESA-N 1 1 237.347 0.677 20 30 BCEDMO C#CCN1CCC[C@@H]1C[N@@H+]1CCC[C@@H]1CO ZINC000304714373 533154299 /nfs/dbraw/zinc/15/42/99/533154299.db2.gz MRMCGYOLKJMPSA-CHWSQXEVSA-N 1 1 222.332 0.541 20 30 BCEDMO COC[C@@](C)(C#N)NC(=O)[C@@H]1CCC[N@H+]1C ZINC000408396473 385941760 /nfs/dbraw/zinc/94/17/60/385941760.db2.gz PNGLUPNTXSBOEH-GXSJLCMTSA-N 1 1 225.292 0.125 20 30 BCEDMO C#CC[N@H+]1CCCN(C(=O)[C@H]2CCCO2)CC1 ZINC000377520933 533152267 /nfs/dbraw/zinc/15/22/67/533152267.db2.gz XIGOBMCSCUVQSO-GFCCVEGCSA-N 1 1 236.315 0.333 20 30 BCEDMO C#CC[N@@H+]1CCCN(C(=O)[C@H]2CCCO2)CC1 ZINC000377520933 533152271 /nfs/dbraw/zinc/15/22/71/533152271.db2.gz XIGOBMCSCUVQSO-GFCCVEGCSA-N 1 1 236.315 0.333 20 30 BCEDMO C=CC[N@@H+]1CCCN(S(=O)(=O)C2CC2)CC1 ZINC000335057209 385958837 /nfs/dbraw/zinc/95/88/37/385958837.db2.gz CPDYCZYGTTVDTN-UHFFFAOYSA-N 1 1 244.360 0.672 20 30 BCEDMO C=CC[N@H+]1CCCN(S(=O)(=O)C2CC2)CC1 ZINC000335057209 385958838 /nfs/dbraw/zinc/95/88/38/385958838.db2.gz CPDYCZYGTTVDTN-UHFFFAOYSA-N 1 1 244.360 0.672 20 30 BCEDMO C#CC[N@H+]1CCCN(C(=O)c2ccc[nH]2)CC1 ZINC000363200201 533152892 /nfs/dbraw/zinc/15/28/92/533152892.db2.gz GTSBMRUGYQYUTH-UHFFFAOYSA-N 1 1 231.299 0.796 20 30 BCEDMO C#CC[N@@H+]1CCCN(C(=O)c2ccc[nH]2)CC1 ZINC000363200201 533152898 /nfs/dbraw/zinc/15/28/98/533152898.db2.gz GTSBMRUGYQYUTH-UHFFFAOYSA-N 1 1 231.299 0.796 20 30 BCEDMO C#CC[N@@H+]1CCC[C@@H]1C[C@H](O)c1cnn(C)c1 ZINC000371458903 533155270 /nfs/dbraw/zinc/15/52/70/533155270.db2.gz MSUNNIAHMVWDHZ-OLZOCXBDSA-N 1 1 233.315 0.941 20 30 BCEDMO CC#CCN1CC[N@@H+](CC(C)(C)O)C[C@@H]1C ZINC000189427390 386001788 /nfs/dbraw/zinc/00/17/88/386001788.db2.gz OCJVUXYHWXDYCU-LBPRGKRZSA-N 1 1 224.348 0.787 20 30 BCEDMO C=CCC[C@@H](O)CN1CC[NH+](C[C@@H](C)O)CC1 ZINC000189386042 386001822 /nfs/dbraw/zinc/00/18/22/386001822.db2.gz PQKUVPGOQDXZOX-CHWSQXEVSA-N 1 1 242.363 0.312 20 30 BCEDMO CC[C@@H](C#N)NC(=O)C[N@@H+](CC)C1CC1 ZINC000345143150 386008945 /nfs/dbraw/zinc/00/89/45/386008945.db2.gz AJZCEDAGTDHXDD-VIFPVBQESA-N 1 1 209.293 0.889 20 30 BCEDMO COc1ccc(C[NH+]2C[C@@H](O)[C@H](O)C2)cc1C#N ZINC000234935874 386119412 /nfs/dbraw/zinc/11/94/12/386119412.db2.gz HAZFPFBYUOJUBW-VXGBXAGGSA-N 1 1 248.282 0.104 20 30 BCEDMO C=CCCS(=O)(=O)N1CC[NH2+]C[C@H]1CCC ZINC000440830091 386174198 /nfs/dbraw/zinc/17/41/98/386174198.db2.gz FWIRZCWZYNIDRI-LLVKDONJSA-N 1 1 246.376 0.966 20 30 BCEDMO N#CCCCC[N@@H+]1CC[C@]2(CNC(=O)C2)C1 ZINC000408401905 386205561 /nfs/dbraw/zinc/20/55/61/386205561.db2.gz IUONRRIXMAKCJO-LBPRGKRZSA-N 1 1 221.304 0.892 20 30 BCEDMO CC(C)[N@@H+]1CCO[C@H](C(=O)NC2(C#N)CC2)C1 ZINC000366802118 386205967 /nfs/dbraw/zinc/20/59/67/386205967.db2.gz GZZHAKKZWCXZJY-JTQLQIEISA-N 1 1 237.303 0.268 20 30 BCEDMO CC(C)[N@H+]1CCO[C@H](C(=O)NC2(C#N)CC2)C1 ZINC000366802118 386205970 /nfs/dbraw/zinc/20/59/70/386205970.db2.gz GZZHAKKZWCXZJY-JTQLQIEISA-N 1 1 237.303 0.268 20 30 BCEDMO C#CCNC(=O)CC[N@H+](C)Cc1ccccn1 ZINC000295142967 533162264 /nfs/dbraw/zinc/16/22/64/533162264.db2.gz LGFCRVDQFANUAJ-UHFFFAOYSA-N 1 1 231.299 0.653 20 30 BCEDMO C=C[C@@H]1OCC[C@H]1CNC(=O)[C@@H]1CCC[N@@H+]1C ZINC000424933544 386225193 /nfs/dbraw/zinc/22/51/93/386225193.db2.gz QUKGYKXDHNBWII-SRVKXCTJSA-N 1 1 238.331 0.788 20 30 BCEDMO C[N@@H+](CC(=O)NC1(C#N)CCC1)CC(C)(C)O ZINC000347044200 386228728 /nfs/dbraw/zinc/22/87/28/386228728.db2.gz DPHZWWOVWWINPM-UHFFFAOYSA-N 1 1 239.319 0.252 20 30 BCEDMO CO[C@@H]1CC[N@H+](CC(=O)NC2(C#N)CCC2)C1 ZINC000347045910 386229595 /nfs/dbraw/zinc/22/95/95/386229595.db2.gz GSUPVUGDKNRTTP-SNVBAGLBSA-N 1 1 237.303 0.270 20 30 BCEDMO CO[C@@H]1CC[N@@H+](CC(=O)NC2(C#N)CCC2)C1 ZINC000347045910 386229605 /nfs/dbraw/zinc/22/96/05/386229605.db2.gz GSUPVUGDKNRTTP-SNVBAGLBSA-N 1 1 237.303 0.270 20 30 BCEDMO CCCC[N@@H+](C)CCNC(=O)[C@@H](C)C#N ZINC000347119135 386234276 /nfs/dbraw/zinc/23/42/76/386234276.db2.gz WHXROFOLKTWSNS-JTQLQIEISA-N 1 1 211.309 0.994 20 30 BCEDMO C[C@@H]1C[N@@H+](C)C[C@@H]1C(=O)NCC1(C#N)CCC1 ZINC000416350981 386286558 /nfs/dbraw/zinc/28/65/58/386286558.db2.gz LCYDVQJONWHVMN-MNOVXSKESA-N 1 1 235.331 0.994 20 30 BCEDMO C[C@@H](C#N)S(=O)(=O)N[C@H]1CCC[N@@H+](C)[C@@H]1C ZINC000416457495 386310747 /nfs/dbraw/zinc/31/07/47/386310747.db2.gz OHPSWOKHWSHUTE-AEJSXWLSSA-N 1 1 245.348 0.301 20 30 BCEDMO CC[N@@H+](CCNS(=O)(=O)[C@H](C)C#N)C(C)C ZINC000416470332 386313432 /nfs/dbraw/zinc/31/34/32/386313432.db2.gz GROWGCGNGBPAKF-SNVBAGLBSA-N 1 1 247.364 0.548 20 30 BCEDMO N#CCSCCC[N@H+]1[C@@H](CO)CC[C@H]1CO ZINC000347310244 386350552 /nfs/dbraw/zinc/35/05/52/386350552.db2.gz MCBBJBLIEWKEKP-PHIMTYICSA-N 1 1 244.360 0.451 20 30 BCEDMO CNC(=S)NN=C1C[C@@H](C)[N@H+](C)C1 ZINC000308254209 386362581 /nfs/dbraw/zinc/36/25/81/386362581.db2.gz HYZISPAJYCYAFL-ZCFIWIBFSA-N 1 1 200.311 0.160 20 30 BCEDMO CNC(=S)NN=C1C[C@@H](C)[N@@H+](C)C1 ZINC000308254209 386362587 /nfs/dbraw/zinc/36/25/87/386362587.db2.gz HYZISPAJYCYAFL-ZCFIWIBFSA-N 1 1 200.311 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240.347 0.914 20 30 BCEDMO COCC#CCN1CC[N@@H+](C)C[C@@H]1C(C)C ZINC000644937591 386627291 /nfs/dbraw/zinc/62/72/91/386627291.db2.gz DDHOKMBMHROQHG-CYBMUJFWSA-N 1 1 224.348 0.908 20 30 BCEDMO C=CCNC(=O)[C@H](C)[N@H+]1CC[C@](O)(CC)C1 ZINC000425923158 386632707 /nfs/dbraw/zinc/63/27/07/386632707.db2.gz SLANZNVXBMDPNO-CMPLNLGQSA-N 1 1 226.320 0.524 20 30 BCEDMO C=C(C)[C@@H](CO)[N@H+]1CCC[C@@H](n2ccnn2)C1 ZINC000644947804 386634497 /nfs/dbraw/zinc/63/44/97/386634497.db2.gz NLMHIQXSGKWZTM-VXGBXAGGSA-N 1 1 236.319 0.852 20 30 BCEDMO C[C@H](C#N)CN(C)C[C@H](O)C[N@@H+](C)C1CC1 ZINC000336647105 386642789 /nfs/dbraw/zinc/64/27/89/386642789.db2.gz FFVLDRKKBSUALC-PWSUYJOCSA-N 1 1 225.336 0.533 20 30 BCEDMO N#CCCCC[N@@H+]1CCO[C@@H](Cn2cncn2)C1 ZINC000330367131 386677334 /nfs/dbraw/zinc/67/73/34/386677334.db2.gz NBXHPDXSIWTGKC-GFCCVEGCSA-N 1 1 249.318 0.673 20 30 BCEDMO N#CCCCC[N@H+]1CCO[C@@H](Cn2cncn2)C1 ZINC000330367131 386677342 /nfs/dbraw/zinc/67/73/42/386677342.db2.gz NBXHPDXSIWTGKC-GFCCVEGCSA-N 1 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C[C@H](CC#N)NC(=O)c1cc(C[NH+](C)C)on1 ZINC000359167599 387062879 /nfs/dbraw/zinc/06/28/79/387062879.db2.gz JRMDPBPPEIXASK-MRVPVSSYSA-N 1 1 236.275 0.768 20 30 BCEDMO C#CC[C@H](C)NC(=O)[C@@H]1C[N@H+](CC)CCO1 ZINC000360465332 533211595 /nfs/dbraw/zinc/21/15/95/533211595.db2.gz FMPMHFBZSRAQIO-QWRGUYRKSA-N 1 1 224.304 0.235 20 30 BCEDMO C#CC[C@H](C)NC(=O)[C@@H]1C[N@@H+](CC)CCO1 ZINC000360465332 533211606 /nfs/dbraw/zinc/21/16/06/533211606.db2.gz FMPMHFBZSRAQIO-QWRGUYRKSA-N 1 1 224.304 0.235 20 30 BCEDMO CC[N@@H+](CCO)CCNCc1ccc(C#N)o1 ZINC000184550187 387124773 /nfs/dbraw/zinc/12/47/73/387124773.db2.gz VUWHMKBSQFEILT-UHFFFAOYSA-N 1 1 237.303 0.555 20 30 BCEDMO CCN(CCO)CC[NH2+]Cc1ccc(C#N)o1 ZINC000184550187 387124779 /nfs/dbraw/zinc/12/47/79/387124779.db2.gz VUWHMKBSQFEILT-UHFFFAOYSA-N 1 1 237.303 0.555 20 30 BCEDMO C[C@@H]1CC[N@@H+](CCCC#N)[C@H](C(N)=O)C1 ZINC000187426876 387197870 /nfs/dbraw/zinc/19/78/70/387197870.db2.gz HGVJOIIBBRMJSW-ZJUUUORDSA-N 1 1 209.293 0.876 20 30 BCEDMO 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20 30 BCEDMO C=C(C)CCNC(=O)[C@@H]1C[N@@H+](CC)CCO1 ZINC000452715537 387889745 /nfs/dbraw/zinc/88/97/45/387889745.db2.gz DEIJKQAJICBWAT-NSHDSACASA-N 1 1 226.320 0.790 20 30 BCEDMO C#CCNC(=O)NCC[N@H+](CC)CCC ZINC000175188761 387905663 /nfs/dbraw/zinc/90/56/63/387905663.db2.gz SPQVEKNQHZSXTP-UHFFFAOYSA-N 1 1 211.309 0.651 20 30 BCEDMO N#C[C@H]1CC[C@@H](NC(=O)[C@@H]2CSC[NH2+]2)C1 ZINC000424218267 387935234 /nfs/dbraw/zinc/93/52/34/387935234.db2.gz RWDOYJVHMPJONM-YIZRAAEISA-N 1 1 225.317 0.457 20 30 BCEDMO C[C@@H](C#N)C(=O)NC[C@H]1CCC[N@@H+](C)C1 ZINC000044828086 387944739 /nfs/dbraw/zinc/94/47/39/387944739.db2.gz IXBPGSINFCQQKJ-VHSXEESVSA-N 1 1 209.293 0.604 20 30 BCEDMO CC(C)[C@](C)(C#N)NC(=O)C[N@@H+](C)[C@H](C)CO ZINC000245704396 387974726 /nfs/dbraw/zinc/97/47/26/387974726.db2.gz YESCZQKARYYBHL-PWSUYJOCSA-N 1 1 241.335 0.353 20 30 BCEDMO CC#CCC[N@@H+](CC)[C@@H]1CCS(=O)(=O)C1 ZINC000156519757 387994607 /nfs/dbraw/zinc/99/46/07/387994607.db2.gz JEFMLWUOBIHWRF-LLVKDONJSA-N 1 1 229.345 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388305434 /nfs/dbraw/zinc/30/54/34/388305434.db2.gz GGQMYQFOIPAECP-JTQLQIEISA-N 1 1 220.320 0.940 20 30 BCEDMO C#C[C@H](C)[N@@H+](C)Cc1cnc(N(C)C)n1C ZINC000491621390 388305435 /nfs/dbraw/zinc/30/54/35/388305435.db2.gz GGQMYQFOIPAECP-JTQLQIEISA-N 1 1 220.320 0.940 20 30 BCEDMO C#CC[N@H+](C)CCCNC(=O)[C@@H](OC)C1CC1 ZINC000491643494 388307717 /nfs/dbraw/zinc/30/77/17/388307717.db2.gz GAFUUUURDCQSQJ-LBPRGKRZSA-N 1 1 238.331 0.483 20 30 BCEDMO C#CCN(C)CCCNC(=[NH2+])NCCCC ZINC000491664256 388309132 /nfs/dbraw/zinc/30/91/32/388309132.db2.gz OBYYHZDFPQDLGC-UHFFFAOYSA-N 1 1 224.352 0.856 20 30 BCEDMO C#CC[N@@H+](C)CCCNC(=O)C(=O)c1ccc[nH]1 ZINC000491698388 388312457 /nfs/dbraw/zinc/31/24/57/388312457.db2.gz HLROWOYQMQJTMP-UHFFFAOYSA-N 1 1 247.298 0.269 20 30 BCEDMO C#CCNC(=O)CC[N@@H+]1C[C@@H](C)OC[C@H]1CC ZINC000491701429 388312510 /nfs/dbraw/zinc/31/25/10/388312510.db2.gz WOGPVZNMDMAAPV-VXGBXAGGSA-N 1 1 238.331 0.625 20 30 BCEDMO C#CC[N@H+](C[C@@H](O)COCCOC)C1CC1 ZINC000491700490 388312556 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ZINC000260110929 322883578 /nfs/dbraw/zinc/88/35/78/322883578.db2.gz TWSIVMQPRYWFBE-RYUDHWBXSA-N 1 1 221.304 0.843 20 30 BCEDMO C=CCCNC(=O)N1CC[N@H+]2C[C@H](O)C[C@H]2C1 ZINC000665941422 487608555 /nfs/dbraw/zinc/60/85/55/487608555.db2.gz XSVZYGOTQFMDSE-WDEREUQCSA-N 1 1 239.319 0.023 20 30 BCEDMO C#CCN(CC)C(=O)[C@@H](C)[NH+]1CCSCC1 ZINC000269644695 166165003 /nfs/dbraw/zinc/16/50/03/166165003.db2.gz AANWLFBZISHWPI-LLVKDONJSA-N 1 1 240.372 0.905 20 30 BCEDMO C=CC[N@@H+](C[C@@H]1CNC(=O)C1)[C@H](C)COC ZINC000661239303 410397980 /nfs/dbraw/zinc/39/79/80/410397980.db2.gz FCVDPPKQGQIMIB-MNOVXSKESA-N 1 1 226.320 0.645 20 30 BCEDMO C=CC[N@H+](CCC(=O)N(C)C)[C@@H](C)COC ZINC000661239705 410400231 /nfs/dbraw/zinc/40/02/31/410400231.db2.gz INWWSAHHFJNWNM-NSHDSACASA-N 1 1 228.336 0.988 20 30 BCEDMO C=CC[N@H+](CCc1c[nH]nn1)[C@H](C)COC ZINC000661240868 410402035 /nfs/dbraw/zinc/40/20/35/410402035.db2.gz SKITVZSSGGWHHU-SNVBAGLBSA-N 1 1 224.308 0.870 20 30 BCEDMO C=CC[N@@H+](CCc1cn[nH]n1)[C@H](C)COC ZINC000661240868 410402044 /nfs/dbraw/zinc/40/20/44/410402044.db2.gz SKITVZSSGGWHHU-SNVBAGLBSA-N 1 1 224.308 0.870 20 30 BCEDMO C=CC[N@H+](CCc1cn[nH]n1)[C@H](C)COC ZINC000661240868 410402050 /nfs/dbraw/zinc/40/20/50/410402050.db2.gz SKITVZSSGGWHHU-SNVBAGLBSA-N 1 1 224.308 0.870 20 30 BCEDMO C#CCN(CC)CC1(C[N@@H+](CC)CC#C)COC1 ZINC000272828172 166167959 /nfs/dbraw/zinc/16/79/59/166167959.db2.gz QMQIQMSXPLCHHJ-UHFFFAOYSA-N 1 1 248.370 0.913 20 30 BCEDMO C#CC[N@@H+](CC)[C@@H]1CCN(c2cnn(C)c2)C1=O ZINC000267340973 166168805 /nfs/dbraw/zinc/16/88/05/166168805.db2.gz SGYQHFPLUXCDON-GFCCVEGCSA-N 1 1 246.314 0.481 20 30 BCEDMO C#CC[N@H+](CC)[C@@H]1CCN(c2cnn(C)c2)C1=O ZINC000267340973 166168807 /nfs/dbraw/zinc/16/88/07/166168807.db2.gz SGYQHFPLUXCDON-GFCCVEGCSA-N 1 1 246.314 0.481 20 30 BCEDMO C#CCn1ccc(C[N@H+](CC)CCCO)n1 ZINC000279822919 166207889 /nfs/dbraw/zinc/20/78/89/166207889.db2.gz YVZUDPATGDNWJW-UHFFFAOYSA-N 1 1 221.304 0.721 20 30 BCEDMO C#CCn1ccc(C[N@@H+](CC)CCCO)n1 ZINC000279822919 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/nfs/dbraw/zinc/35/83/06/166358306.db2.gz IBUUFYXMMQCFKL-NSHDSACASA-N 1 1 224.304 0.684 20 30 BCEDMO C=CCNC(=O)C[N@H+]1CCCO[C@@H](C)C1 ZINC000170773150 166365035 /nfs/dbraw/zinc/36/50/35/166365035.db2.gz SWLBBWNGJZLRHB-JTQLQIEISA-N 1 1 212.293 0.399 20 30 BCEDMO C=CCNC(=O)C[N@@H+]1CC[C@H](COC)C1 ZINC000265848502 166368217 /nfs/dbraw/zinc/36/82/17/166368217.db2.gz YBRUJUNUWGAECI-JTQLQIEISA-N 1 1 212.293 0.257 20 30 BCEDMO C=CCNC(=O)C[N@@H+]1CCS[C@H](C)C1 ZINC000171701350 166368894 /nfs/dbraw/zinc/36/88/94/166368894.db2.gz DQNQKVFFUJREDX-SECBINFHSA-N 1 1 214.334 0.726 20 30 BCEDMO C=CCNC(=O)C[N@H+]1CCS[C@H](C)C1 ZINC000171701350 166368896 /nfs/dbraw/zinc/36/88/96/166368896.db2.gz DQNQKVFFUJREDX-SECBINFHSA-N 1 1 214.334 0.726 20 30 BCEDMO C=CCNC(=O)NC[C@H](C)[N@@H+](C)C1CC1 ZINC000264225235 166378120 /nfs/dbraw/zinc/37/81/20/166378120.db2.gz CUDMCMFPLUTCDC-VIFPVBQESA-N 1 1 211.309 0.954 20 30 BCEDMO C=CCNC(=O)[C@H](C)[N@H+]1CC[C@H]([C@H](C)O)C1 ZINC000166096826 166388579 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/nfs/dbraw/zinc/42/31/67/411423167.db2.gz WKDNZNNGPQPDBS-LBPRGKRZSA-N 1 1 236.319 0.811 20 30 BCEDMO C=CCCn1cc(C[NH2+]CCC(=O)NC)nn1 ZINC000657331331 411468085 /nfs/dbraw/zinc/46/80/85/411468085.db2.gz YMDWWFSAWRZYDI-UHFFFAOYSA-N 1 1 237.307 0.080 20 30 BCEDMO C[C@H](CNCc1cc(C#N)n(C)c1)[NH+](C)C ZINC000232314892 411495052 /nfs/dbraw/zinc/49/50/52/411495052.db2.gz DOZIZGUOFYMWNG-SNVBAGLBSA-N 1 1 220.320 0.936 20 30 BCEDMO C=CCC[C@H](CO)NC(=O)C[N@@H+]1CC[C@H](C)C1 ZINC000655136760 411502895 /nfs/dbraw/zinc/50/28/95/411502895.db2.gz BVYKNMDENGTLKA-NWDGAFQWSA-N 1 1 240.347 0.772 20 30 BCEDMO CC[N@H+]1CC[C@@H](CNC(=O)c2c[nH]c(C#N)c2)C1 ZINC000181226018 170007335 /nfs/dbraw/zinc/00/73/35/170007335.db2.gz PLRZCPVTFPAQEM-JTQLQIEISA-N 1 1 246.314 0.958 20 30 BCEDMO CCNC(=O)[C@H](C)[NH2+]Cc1ccc(C#N)o1 ZINC000135480981 170095227 /nfs/dbraw/zinc/09/52/27/170095227.db2.gz FMVPSLCYIYANTK-QMMMGPOBSA-N 1 1 221.260 0.765 20 30 BCEDMO C=CCNC(=O)N[C@H]1CC[N@H+](CCC)C1 ZINC000660205750 411553362 /nfs/dbraw/zinc/55/33/62/411553362.db2.gz GPCKLWGGNHZWEJ-JTQLQIEISA-N 1 1 211.309 0.956 20 30 BCEDMO C=CCCn1cc(C[NH2+]C/C=C\CO)nn1 ZINC000657594553 411560225 /nfs/dbraw/zinc/56/02/25/411560225.db2.gz SASRJJMIQYWJBT-PLNGDYQASA-N 1 1 222.292 0.492 20 30 BCEDMO C=CCCNC(=O)NCC[NH+]1CCSCC1 ZINC000660824565 411646593 /nfs/dbraw/zinc/64/65/93/411646593.db2.gz OCCOQCMYSUUDQG-UHFFFAOYSA-N 1 1 243.376 0.911 20 30 BCEDMO CC[N@@H+](CCNc1cc(C#N)ncn1)C(C)C ZINC000582942172 411625501 /nfs/dbraw/zinc/62/55/01/411625501.db2.gz KTEXQONYJSKHHA-UHFFFAOYSA-N 1 1 233.319 1.490 20 30 BCEDMO C=CCC[N@H+](C)Cc1coc(S(N)(=O)=O)c1 ZINC000660398479 411579036 /nfs/dbraw/zinc/57/90/36/411579036.db2.gz GFBWJECYKZEZLR-UHFFFAOYSA-N 1 1 244.316 0.935 20 30 BCEDMO C=CC[N@H+](CCOC)C[C@H](COC)OC ZINC000660402631 411580139 /nfs/dbraw/zinc/58/01/39/411580139.db2.gz JCXXCBFNCIJXKB-LLVKDONJSA-N 1 1 217.309 0.782 20 30 BCEDMO C=CCCNC(=O)NCC[N@H+](C)CCOC ZINC000660584860 411604276 /nfs/dbraw/zinc/60/42/76/411604276.db2.gz MXLHUMLZXQIYKC-UHFFFAOYSA-N 1 1 229.324 0.440 20 30 BCEDMO COCC#CC[N@H+]1CC[C@H](Cn2ccnn2)C1 ZINC000661145877 411719174 /nfs/dbraw/zinc/71/91/74/411719174.db2.gz QEMIYWGTMPJBPS-LBPRGKRZSA-N 1 1 234.303 0.250 20 30 BCEDMO C=C(C)[C@@H](CO)[N@H+]1CC[C@H](Cn2ccnn2)C1 ZINC000661146414 411719281 /nfs/dbraw/zinc/71/92/81/411719281.db2.gz SQCDQWMENRPBNH-NWDGAFQWSA-N 1 1 236.319 0.537 20 30 BCEDMO C=CC[N@@H+](C[C@@H]1CCC(=O)N1)[C@H](C)COC ZINC000661240789 411740715 /nfs/dbraw/zinc/74/07/15/411740715.db2.gz UBLPBXVZCGSNIF-MNOVXSKESA-N 1 1 226.320 0.788 20 30 BCEDMO C=CC[N@@H+](CC(=O)NC)[C@@H](C)COC ZINC000661240809 411741461 /nfs/dbraw/zinc/74/14/61/411741461.db2.gz RNJGUHRDHIYCKX-VIFPVBQESA-N 1 1 200.282 0.255 20 30 BCEDMO C=CC[N@H+](CC(=O)NC)[C@@H](C)COC ZINC000661240809 411741462 /nfs/dbraw/zinc/74/14/62/411741462.db2.gz RNJGUHRDHIYCKX-VIFPVBQESA-N 1 1 200.282 0.255 20 30 BCEDMO C=CC[N@@H+](CCCS(C)(=O)=O)[C@@H](C)COC ZINC000661241871 411743384 /nfs/dbraw/zinc/74/33/84/411743384.db2.gz CYXXJQUYFTVZOV-NSHDSACASA-N 1 1 249.376 0.944 20 30 BCEDMO C=CC[N@H+](CCCS(C)(=O)=O)[C@@H](C)COC ZINC000661241871 411743389 /nfs/dbraw/zinc/74/33/89/411743389.db2.gz CYXXJQUYFTVZOV-NSHDSACASA-N 1 1 249.376 0.944 20 30 BCEDMO Cc1nc(NC[C@]2(O)CC[N@H+](C)C2)ccc1C#N ZINC000487757969 411749066 /nfs/dbraw/zinc/74/90/66/411749066.db2.gz FXRJKSFMZKGION-CYBMUJFWSA-N 1 1 246.314 0.740 20 30 BCEDMO C=C(C)[C@@H](CO)[N@H+]1CCC[C@](CO)(OC)C1 ZINC000661388566 411765345 /nfs/dbraw/zinc/76/53/45/411765345.db2.gz BMUQOLHEMOFSLP-NEPJUHHUSA-N 1 1 229.320 0.397 20 30 BCEDMO C=CCC[C@H](O)C[N@@H+]1CCC[C@@](CO)(OC)C1 ZINC000661393287 411768061 /nfs/dbraw/zinc/76/80/61/411768061.db2.gz JROMKKNPGAFCAV-QWHCGFSZSA-N 1 1 243.347 0.787 20 30 BCEDMO C=CCNC(=O)C[N@@H+]1CCCC[C@@H]1[C@H](C)CO ZINC000661433605 411774319 /nfs/dbraw/zinc/77/43/19/411774319.db2.gz LOQQNRCZDMCLGM-VXGBXAGGSA-N 1 1 240.347 0.772 20 30 BCEDMO C=C(C)[C@H](CO)[N@H+]1CC[C@@H]2NC(=O)CC[C@@H]2C1 ZINC000661601290 411811528 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ZINC000662147969 412007937 /nfs/dbraw/zinc/00/79/37/412007937.db2.gz XNAKDNTVUNUXPT-SDDRHHMPSA-N 1 1 213.321 0.874 20 30 BCEDMO C=C[C@H](CO)[NH2+][C@@H](C(N)=O)c1ccccc1 ZINC000662167834 412016386 /nfs/dbraw/zinc/01/63/86/412016386.db2.gz KLFUWWLMMWUZHS-GHMZBOCLSA-N 1 1 220.272 0.350 20 30 BCEDMO C=C[C@H](CO)[NH2+][C@H](C(N)=O)c1ccccc1 ZINC000662167835 412016843 /nfs/dbraw/zinc/01/68/43/412016843.db2.gz KLFUWWLMMWUZHS-MNOVXSKESA-N 1 1 220.272 0.350 20 30 BCEDMO C=CCCCCC[N@@H+]1C[C@H](O)C[C@H]1C(N)=O ZINC000665047259 412068360 /nfs/dbraw/zinc/06/83/60/412068360.db2.gz PCOYEHMGUNTUKQ-MNOVXSKESA-N 1 1 226.320 0.653 20 30 BCEDMO CC[C@H](C#N)C(=O)NCC[N@@H+](C)C1CC1 ZINC000062010363 171218346 /nfs/dbraw/zinc/21/83/46/171218346.db2.gz WVYHUMMBUVFQGD-SECBINFHSA-N 1 1 209.293 0.747 20 30 BCEDMO C=CC[N@H+](C[C@@H]1CNCCO1)[C@@H](C)COC ZINC000662298932 412087464 /nfs/dbraw/zinc/08/74/64/412087464.db2.gz HQBOKFSYDWFSKK-RYUDHWBXSA-N 1 1 228.336 0.498 20 30 BCEDMO C=CC[N@@H+](C[C@@H]1CNCCO1)[C@@H](C)COC ZINC000662298932 412087469 /nfs/dbraw/zinc/08/74/69/412087469.db2.gz HQBOKFSYDWFSKK-RYUDHWBXSA-N 1 1 228.336 0.498 20 30 BCEDMO COCC#CC[N@H+]1CC[C@@H](C(=O)N(C)C)C1 ZINC000665092777 412089648 /nfs/dbraw/zinc/08/96/48/412089648.db2.gz UKHCBQSTFGSZFV-LLVKDONJSA-N 1 1 224.304 0.046 20 30 BCEDMO COCC#CC[N@@H+](C[C@@H]1CCC(=O)N1)C(C)C ZINC000665266294 412208776 /nfs/dbraw/zinc/20/87/76/412208776.db2.gz RNYLGOLTZQHIBZ-LBPRGKRZSA-N 1 1 238.331 0.625 20 30 BCEDMO C=C[C@@H](CO)Nc1cc[nH+]c(N2CCCCC2)n1 ZINC000357607845 412143324 /nfs/dbraw/zinc/14/33/24/412143324.db2.gz QRWYYSJUMTUDKZ-NSHDSACASA-N 1 1 248.330 1.426 20 30 BCEDMO C=C[C@H](O)C(=O)NCCCNc1ccc(C)c[nH+]1 ZINC000611878349 412145712 /nfs/dbraw/zinc/14/57/12/412145712.db2.gz AWPNKSUQYBZTEQ-NSHDSACASA-N 1 1 249.314 0.855 20 30 BCEDMO COCC#CC[N@H+]1CC[C@H](c2nnc(C)[nH]2)C1 ZINC000665235451 412174206 /nfs/dbraw/zinc/17/42/06/412174206.db2.gz FZABRSHDDHZJFO-NSHDSACASA-N 1 1 234.303 0.552 20 30 BCEDMO 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CC(C)[N@@H+](C)CCNC(=O)Nc1nncs1 ZINC000330445487 412293117 /nfs/dbraw/zinc/29/31/17/412293117.db2.gz UIXWPWPVZFFMBS-UHFFFAOYSA-N 1 1 243.336 1.204 20 30 BCEDMO [O-]C(N[C@@H]1CCn2cc[nH+]c2C1)=[NH+]c1ccon1 ZINC000330264209 412303793 /nfs/dbraw/zinc/30/37/93/412303793.db2.gz XPXUOKMZFLJWKC-MRVPVSSYSA-N 1 1 247.258 1.212 20 30 BCEDMO CN(C)C(=O)NCC[N@@H+](C)[C@@H]1CC[C@@H](C#N)C1 ZINC000407993110 172379123 /nfs/dbraw/zinc/37/91/23/172379123.db2.gz LJLRFGMAGZAPHR-GHMZBOCLSA-N 1 1 238.335 0.882 20 30 BCEDMO C[N@H+]1CCC[C@H]1CNC(=O)c1ccc(C#N)[nH]1 ZINC000133321176 173056800 /nfs/dbraw/zinc/05/68/00/173056800.db2.gz OMSJKEMYSXUDLM-JTQLQIEISA-N 1 1 232.287 0.710 20 30 BCEDMO CN1CC[N@@H+](C)C[C@H]1CNc1ccc(C#N)cn1 ZINC000068806867 173074747 /nfs/dbraw/zinc/07/47/47/173074747.db2.gz HTNZBOKGJLPFGM-GFCCVEGCSA-N 1 1 245.330 0.611 20 30 BCEDMO CN1CC[N@@H+](C)C[C@H]1CNCc1ccc(C#N)o1 ZINC000135182658 173076234 /nfs/dbraw/zinc/07/62/34/173076234.db2.gz PTKYKLCFOUCMBX-LLVKDONJSA-N 1 1 248.330 0.487 20 30 BCEDMO CN1CCN(C)[C@H](C[NH2+]Cc2ccc(C#N)o2)C1 ZINC000135182658 173076235 /nfs/dbraw/zinc/07/62/35/173076235.db2.gz PTKYKLCFOUCMBX-LLVKDONJSA-N 1 1 248.330 0.487 20 30 BCEDMO C[NH+]1CCN(c2nc3ccccn3c2C#N)CC1 ZINC000263993920 173096017 /nfs/dbraw/zinc/09/60/17/173096017.db2.gz WSDQLXGBLHELJJ-UHFFFAOYSA-N 1 1 241.298 0.958 20 30 BCEDMO C[N@H+]1CCO[C@@H]2CN(c3cnccc3C#N)C[C@H]21 ZINC000329097497 173104540 /nfs/dbraw/zinc/10/45/40/173104540.db2.gz LPYRPAKPCJNLNY-CHWSQXEVSA-N 1 1 244.298 0.472 20 30 BCEDMO C[N@H+]1CCO[C@@H]2CN(c3cccnc3C#N)C[C@@H]21 ZINC000329704732 173105619 /nfs/dbraw/zinc/10/56/19/173105619.db2.gz IXLASTHSJXSDST-QWHCGFSZSA-N 1 1 244.298 0.472 20 30 BCEDMO C[N@H+]1CC[C@@H](CNc2nccnc2C#N)C1 ZINC000054377430 173118523 /nfs/dbraw/zinc/11/85/23/173118523.db2.gz CBTDPJFEOLAGID-VIFPVBQESA-N 1 1 217.276 0.712 20 30 BCEDMO C[N@H+]1CC[C@H](CNC(=O)c2c[nH]c(C#N)c2)C1 ZINC000181280114 173144807 /nfs/dbraw/zinc/14/48/07/173144807.db2.gz SVBDLKXEVBULED-SECBINFHSA-N 1 1 232.287 0.568 20 30 BCEDMO C[N@H+]1CC[C@]2(CCN(c3nccnc3C#N)C2)C1 ZINC000292283290 173166727 /nfs/dbraw/zinc/16/67/27/173166727.db2.gz MMAPACLJZUNJQR-ZDUSSCGKSA-N 1 1 243.314 0.880 20 30 BCEDMO C[N@H+]1CC[C@]2(CCN(c3cnc(C#N)cn3)C2)C1 ZINC000292313643 173168526 /nfs/dbraw/zinc/16/85/26/173168526.db2.gz OLYIUPCWPWNUCD-ZDUSSCGKSA-N 1 1 243.314 0.880 20 30 BCEDMO C[N@@H+]1C[C@H]2CN(c3ccc(C#N)nn3)C[C@H]2C1 ZINC000302859582 173199488 /nfs/dbraw/zinc/19/94/88/173199488.db2.gz OGRXOGQYENONCI-AOOOYVTPSA-N 1 1 229.287 0.346 20 30 BCEDMO C[N@@H+]1C[C@H]2CN(c3nccnc3C#N)C[C@H]2C1 ZINC000278791542 173200474 /nfs/dbraw/zinc/20/04/74/173200474.db2.gz QHYCIJUOSOVTLN-AOOOYVTPSA-N 1 1 229.287 0.346 20 30 BCEDMO CNC(=O)CC[N@@H+](C)Cc1cc(C#N)n(C)c1 ZINC000191314947 173250049 /nfs/dbraw/zinc/25/00/49/173250049.db2.gz KJUCVHOWXDDJBV-UHFFFAOYSA-N 1 1 234.303 0.465 20 30 BCEDMO C=CCCNC(=O)N1CCC[N@H+](C)CC1 ZINC000665948627 487627886 /nfs/dbraw/zinc/62/78/86/487627886.db2.gz UAWHVYPBHXAZFQ-UHFFFAOYSA-N 1 1 211.309 0.910 20 30 BCEDMO COCC[N@@H+]1CC[C@@H](NCC(C)(C)C#N)C1 ZINC000336777478 174312761 /nfs/dbraw/zinc/31/27/61/174312761.db2.gz IOOOATJNPUKHJM-LLVKDONJSA-N 1 1 225.336 0.846 20 30 BCEDMO COCC[N@H+]1CC[C@@H](NCC(C)(C)C#N)C1 ZINC000336777478 174312762 /nfs/dbraw/zinc/31/27/62/174312762.db2.gz IOOOATJNPUKHJM-LLVKDONJSA-N 1 1 225.336 0.846 20 30 BCEDMO COCC[N@@H+]1CC[C@H](NCc2ccc(C#N)o2)C1 ZINC000266172221 174315109 /nfs/dbraw/zinc/31/51/09/174315109.db2.gz CTCGDUHNXMZWFZ-NSHDSACASA-N 1 1 249.314 0.962 20 30 BCEDMO COCC[N@H+]1CC[C@H](NCc2ccc(C#N)o2)C1 ZINC000266172221 174315111 /nfs/dbraw/zinc/31/51/11/174315111.db2.gz CTCGDUHNXMZWFZ-NSHDSACASA-N 1 1 249.314 0.962 20 30 BCEDMO C[C@@H]1C[N@@H+]([C@@H]2CC[C@H](C#N)C2)C[C@H](CO)O1 ZINC000407993109 176315185 /nfs/dbraw/zinc/31/51/85/176315185.db2.gz LETVCAZDLHMEER-WRWGMCAJSA-N 1 1 224.304 0.760 20 30 BCEDMO C[C@@H]1C[N@H+]([C@@H]2CC[C@H](C#N)C2)C[C@H](CO)O1 ZINC000407993109 176315186 /nfs/dbraw/zinc/31/51/86/176315186.db2.gz LETVCAZDLHMEER-WRWGMCAJSA-N 1 1 224.304 0.760 20 30 BCEDMO C[C@H](O)C[N@H+](C)CC(=O)Nc1cccc(C#N)c1 ZINC000051819915 176970608 /nfs/dbraw/zinc/97/06/08/176970608.db2.gz ULIWBAPDXPCUEN-JTQLQIEISA-N 1 1 247.298 0.809 20 30 BCEDMO C[C@H](O)C[N@@H+](C)CC(=O)Nc1cccc(C#N)c1 ZINC000051819915 176970609 /nfs/dbraw/zinc/97/06/09/176970609.db2.gz ULIWBAPDXPCUEN-JTQLQIEISA-N 1 1 247.298 0.809 20 30 BCEDMO C[C@H]1C[N@@H+](CCCCC#N)C[C@H](CO)O1 ZINC000191718251 177247847 /nfs/dbraw/zinc/24/78/47/177247847.db2.gz AOBMXPPSHVKFSH-WDEREUQCSA-N 1 1 212.293 0.762 20 30 BCEDMO C[C@H]1C[N@@H+](C)C[C@@H]1C(=O)NCC1(CC#N)CC1 ZINC000487590758 225317002 /nfs/dbraw/zinc/31/70/02/225317002.db2.gz XXOHJCSORRQYGZ-QWRGUYRKSA-N 1 1 235.331 0.994 20 30 BCEDMO N#CCCC[N@@H+]1CC[C@@H]2NC(=O)OC[C@H]2C1 ZINC000493606037 226245444 /nfs/dbraw/zinc/24/54/44/226245444.db2.gz RCOKPNYXQPQNCF-ZJUUUORDSA-N 1 1 223.276 0.720 20 30 BCEDMO CC#CCC[NH+]1CCC(S(C)(=O)=O)CC1 ZINC000680884602 487668000 /nfs/dbraw/zinc/66/80/00/487668000.db2.gz KEVRKLMVZSZOKM-UHFFFAOYSA-N 1 1 229.345 0.909 20 30 BCEDMO C#CCN(CC#C)CC[NH+](CC#C)CC#C ZINC000038885139 262743040 /nfs/dbraw/zinc/74/30/40/262743040.db2.gz IVWUAIDTBWICEL-UHFFFAOYSA-N 1 1 212.296 0.123 20 30 BCEDMO COCC#CCN1CC[N@@H+](C[C@@H](C)O)C[C@H]1C ZINC000669692938 487677600 /nfs/dbraw/zinc/67/76/00/487677600.db2.gz KNVLDKXSWLFZKO-CHWSQXEVSA-N 1 1 240.347 0.023 20 30 BCEDMO C=C(C)[C@H](CO)[N@H+](C)[C@H]1CCN(C)C1=O ZINC000671708387 487700724 /nfs/dbraw/zinc/70/07/24/487700724.db2.gz PHSDPAAKEAPYRR-UWVGGRQHSA-N 1 1 212.293 0.086 20 30 BCEDMO C=C(C)[C@H](CO)[N@H+]1CCC[C@@H](OCCO)C1 ZINC000682039848 487719876 /nfs/dbraw/zinc/71/98/76/487719876.db2.gz XPWLVQGYJBMSCB-NEPJUHHUSA-N 1 1 229.320 0.397 20 30 BCEDMO C=CCC[C@H](O)C[N@H+]1CCN(C)[C@@H](C)C1 ZINC000761081013 585406570 /nfs/dbraw/zinc/40/65/70/585406570.db2.gz LMMVLLBLUFPSJM-RYUDHWBXSA-N 1 1 212.337 0.949 20 30 BCEDMO C#CCCC[N@H+](CCCO)CC(OC)OC ZINC000759868599 585381553 /nfs/dbraw/zinc/38/15/53/585381553.db2.gz DYYFIPVYYHQGTC-UHFFFAOYSA-N 1 1 229.320 0.703 20 30 BCEDMO C=C[C@](C)(O)C(=O)NCCC[N@H+](C)CCOC ZINC000666341951 487790004 /nfs/dbraw/zinc/79/00/04/487790004.db2.gz BBGBINQAUKQQRL-LBPRGKRZSA-N 1 1 244.335 0.008 20 30 BCEDMO COCC#CC[N@@H+](C)[C@H](CO)CC(C)C ZINC000681466187 487799321 /nfs/dbraw/zinc/79/93/21/487799321.db2.gz RBKUYGVZDQQJPQ-LBPRGKRZSA-N 1 1 213.321 0.975 20 30 BCEDMO C=C[C@H](O)C(=O)N1CCC[N@H+](CC)CC1 ZINC000668475877 487802128 /nfs/dbraw/zinc/80/21/28/487802128.db2.gz SSYIOQUGZASMLF-JTQLQIEISA-N 1 1 212.293 0.088 20 30 BCEDMO COCC#CC[N@@H+](C)CC1=CCCOC1 ZINC000661652746 487802493 /nfs/dbraw/zinc/80/24/93/487802493.db2.gz BVPMYINNYJYUFX-UHFFFAOYSA-N 1 1 209.289 0.915 20 30 BCEDMO C=C[C@](C)(O)C(=O)NCC[N@@H+]1CCC[C@H](C)C1 ZINC000666427717 487806699 /nfs/dbraw/zinc/80/66/99/487806699.db2.gz BMSZRZQNERURRD-AAEUAGOBSA-N 1 1 240.347 0.772 20 30 BCEDMO COCC#CC[N@H+](C)[C@@H](C)C(=O)NC(C)(C)C ZINC000681600960 487821456 /nfs/dbraw/zinc/82/14/56/487821456.db2.gz DDGZHFHXVCVYHL-NSHDSACASA-N 1 1 240.347 0.871 20 30 BCEDMO COCC#CC[N@@H+](C)[C@@H](C)C(=O)NC(C)(C)C ZINC000681600960 487821460 /nfs/dbraw/zinc/82/14/60/487821460.db2.gz DDGZHFHXVCVYHL-NSHDSACASA-N 1 1 240.347 0.871 20 30 BCEDMO C#CC[C@H](CO)[NH2+]C[C@H](C#N)CCC#N ZINC000843077416 586150364 /nfs/dbraw/zinc/15/03/64/586150364.db2.gz OQHMRHJLNKIGDX-WDEREUQCSA-N 1 1 205.261 0.404 20 30 BCEDMO C=C[C@](C)(O)C(=O)NC[C@@H](C)[N@@H+](C)C1CC1 ZINC000668095389 487836352 /nfs/dbraw/zinc/83/63/52/487836352.db2.gz IEYFOLSOMWMGRN-SKDRFNHKSA-N 1 1 226.320 0.522 20 30 BCEDMO C#CC[N@@H+](C)CCCNC(=O)C1(F)CC1 ZINC000843897163 588148666 /nfs/dbraw/zinc/14/86/66/588148666.db2.gz SHQSXPCAADTLBT-UHFFFAOYSA-N 1 1 212.268 0.560 20 30 BCEDMO C=C(Cl)C[N@H+]1C[C@H](O)C[C@H]1COC ZINC000844394272 588189310 /nfs/dbraw/zinc/18/93/10/588189310.db2.gz QPTKCALXYBHPNB-DTWKUNHWSA-N 1 1 205.685 0.821 20 30 BCEDMO C=C(Cl)C[N@@H+]1C[C@H](O)C[C@H]1COC ZINC000844394272 588189312 /nfs/dbraw/zinc/18/93/12/588189312.db2.gz QPTKCALXYBHPNB-DTWKUNHWSA-N 1 1 205.685 0.821 20 30 BCEDMO CON1CC[NH+](CCO[C@H](C)C#N)CC1 ZINC000846972883 588299154 /nfs/dbraw/zinc/29/91/54/588299154.db2.gz TZINLAFNQHKWST-SNVBAGLBSA-N 1 1 213.281 0.094 20 30 BCEDMO C=C[C@](C)(O)C(=O)N[C@H]1CC[N@H+]2CCC[C@H]2C1 ZINC000666607862 487840679 /nfs/dbraw/zinc/84/06/79/487840679.db2.gz DMWNKHJGKZLMQM-GVXVVHGQSA-N 1 1 238.331 0.666 20 30 BCEDMO C#C[C@@](C)(CC)[NH2+][C@H](C)c1nnnn1C ZINC000852103988 588663659 /nfs/dbraw/zinc/66/36/59/588663659.db2.gz YALTYQLGCQQZNP-SCZZXKLOSA-N 1 1 207.281 0.663 20 30 BCEDMO C#CCOCC[N@@H+]1C[C@H]2[C@@H](C1)C2(F)F ZINC000852212634 588672534 /nfs/dbraw/zinc/67/25/34/588672534.db2.gz DQMZTNUMQNFKQF-DTORHVGOSA-N 1 1 201.216 0.833 20 30 BCEDMO C=CC[C@H](C(=O)OC)[N@H+](C)CC[C@@H](C)O ZINC000878133384 590503361 /nfs/dbraw/zinc/50/33/61/590503361.db2.gz KDKDWKOLULRQBR-NXEZZACHSA-N 1 1 215.293 0.807 20 30 BCEDMO C=CC[C@H](C(=O)OC)[N@@H+](C)CC[C@@H](C)O ZINC000878133384 590503363 /nfs/dbraw/zinc/50/33/63/590503363.db2.gz KDKDWKOLULRQBR-NXEZZACHSA-N 1 1 215.293 0.807 20 30 BCEDMO N#CC[C@@H](O)C[N@H+]1CCC[C@@H](CF)C1 ZINC000931682063 640311430 /nfs/dbraw/zinc/31/14/30/640311430.db2.gz HCZPGTBHILRWQE-VHSXEESVSA-N 1 1 200.257 0.942 20 30 BCEDMO C=CCCC[N@@H+](CC)Cc1nnnn1C ZINC000934646832 641230734 /nfs/dbraw/zinc/23/07/34/641230734.db2.gz XGGNWGOADQNQQH-UHFFFAOYSA-N 1 1 209.297 0.998 20 30 BCEDMO C=CCCC[N@H+](CC)Cc1nnnn1C ZINC000934646832 641230738 /nfs/dbraw/zinc/23/07/38/641230738.db2.gz XGGNWGOADQNQQH-UHFFFAOYSA-N 1 1 209.297 0.998 20 30 BCEDMO C=C(C)[C@@H](CO)[N@H+]1CC[C@@H](OCCOC)C1 ZINC000682037509 487888142 /nfs/dbraw/zinc/88/81/42/487888142.db2.gz FXTGJCOCPKGTNF-VXGBXAGGSA-N 1 1 229.320 0.661 20 30 BCEDMO C=C[C@H](O)C(=O)NC[C@@H]1CC[N@H+](C2CC2)C1 ZINC000666913227 487902731 /nfs/dbraw/zinc/90/27/31/487902731.db2.gz FYZIQRBACKVUEM-ONGXEEELSA-N 1 1 224.304 0.134 20 30 BCEDMO CC[C@@]1(CO)CCC[N@H+]1CC#CCOC ZINC000682222281 487929929 /nfs/dbraw/zinc/92/99/29/487929929.db2.gz NJHWTXYGPXZQSR-LBPRGKRZSA-N 1 1 211.305 0.873 20 30 BCEDMO C=CCNC(=O)[C@H](C)[N@H+]1CCC[C@@H](OC)C1 ZINC000246059236 323008028 /nfs/dbraw/zinc/00/80/28/323008028.db2.gz ABQZRHGQQULWKO-WDEREUQCSA-N 1 1 226.320 0.788 20 30 BCEDMO CC(C)(CC[NH2+]CCC#N)S(C)(=O)=O ZINC000569837717 323042146 /nfs/dbraw/zinc/04/21/46/323042146.db2.gz WCAKJKVFLXUNAK-UHFFFAOYSA-N 1 1 218.322 0.703 20 30 BCEDMO C[C@H](CO)[N@@H+](C)Cc1ccc(C#N)cn1 ZINC000570104962 323050053 /nfs/dbraw/zinc/05/00/53/323050053.db2.gz RUMXQTPSRVFBGN-SECBINFHSA-N 1 1 205.261 0.766 20 30 BCEDMO CC#CC[N@H+]1CCC[C@]2(CNC(=O)O2)C1 ZINC000364801333 323085389 /nfs/dbraw/zinc/08/53/89/323085389.db2.gz CVOSSAZBIQFQOQ-NSHDSACASA-N 1 1 208.261 0.584 20 30 BCEDMO C=CCC[C@@H](CO)NC(=O)[C@@H](C)[NH+]1CC(C)C1 ZINC000563410058 323124585 /nfs/dbraw/zinc/12/45/85/323124585.db2.gz SLBFJZJPAKOYRN-NEPJUHHUSA-N 1 1 240.347 0.770 20 30 BCEDMO CN(C[C@@H]1CCC[N@H+]1C)c1cc(C#N)ncn1 ZINC000310286547 323129908 /nfs/dbraw/zinc/12/99/08/323129908.db2.gz MLFOIXWOADGLBM-NSHDSACASA-N 1 1 231.303 0.879 20 30 BCEDMO C[C@@H](C(=O)N(CCC#N)CCC#N)[NH+]1CC(C)C1 ZINC000571223066 323138381 /nfs/dbraw/zinc/13/83/81/323138381.db2.gz QLHMHFQHZFGECU-LBPRGKRZSA-N 1 1 248.330 0.983 20 30 BCEDMO C#CC[N@@H+](C)CCCNc1nccn2cnnc12 ZINC000292667417 323151224 /nfs/dbraw/zinc/15/12/24/323151224.db2.gz CWOBERVROCKWCW-UHFFFAOYSA-N 1 1 244.302 0.491 20 30 BCEDMO C[NH+](C)CC(=O)Nc1cc(CC#N)ccn1 ZINC000531928580 323154607 /nfs/dbraw/zinc/15/46/07/323154607.db2.gz PMKNJNYYZYVLJV-UHFFFAOYSA-N 1 1 218.260 0.648 20 30 BCEDMO CC[N@H+](C[C@H](C)C#N)CC1(CO)COC1 ZINC000304830144 323165362 /nfs/dbraw/zinc/16/53/62/323165362.db2.gz JTYSYZYEYKHRNJ-SNVBAGLBSA-N 1 1 212.293 0.477 20 30 BCEDMO CC[N@@H+](C[C@H](C)C#N)CC1(CO)COC1 ZINC000304830144 323165363 /nfs/dbraw/zinc/16/53/63/323165363.db2.gz JTYSYZYEYKHRNJ-SNVBAGLBSA-N 1 1 212.293 0.477 20 30 BCEDMO C=CCNC(=O)[C@H](C)[N@H+]1CCC[C@@H]([C@@H](C)O)C1 ZINC000305162117 323167831 /nfs/dbraw/zinc/16/78/31/323167831.db2.gz FUPZTOWHBKJVBS-QJPTWQEYSA-N 1 1 240.347 0.770 20 30 BCEDMO C#CCNC(=O)[C@H](C)[N@H+]1CCC[C@H](COC)C1 ZINC000112987228 323173064 /nfs/dbraw/zinc/17/30/64/323173064.db2.gz AOKLRVRLOZFPMK-RYUDHWBXSA-N 1 1 238.331 0.483 20 30 BCEDMO C#CC[N@@H+]1CCC[C@@H](C(=O)NCCC)C1 ZINC000051043220 323173101 /nfs/dbraw/zinc/17/31/01/323173101.db2.gz TZLWPNIKSOHLSM-LLVKDONJSA-N 1 1 208.305 0.858 20 30 BCEDMO C=CC[NH+]1CCN(Cc2ccon2)CC1 ZINC000075857105 323174788 /nfs/dbraw/zinc/17/47/88/323174788.db2.gz CGJJVCGPXXRFLL-UHFFFAOYSA-N 1 1 207.277 0.978 20 30 BCEDMO C#CC[N@@H+]1CCCC[C@H]1CCNS(C)(=O)=O ZINC000052134264 323192546 /nfs/dbraw/zinc/19/25/46/323192546.db2.gz JHQYIAXXPLTYRA-NSHDSACASA-N 1 1 244.360 0.413 20 30 BCEDMO C=CCC[N@@H+]1CCC[C@H](S(=O)(=O)NC)C1 ZINC000532711298 323291525 /nfs/dbraw/zinc/29/15/25/323291525.db2.gz IZCMMGGETONPSW-JTQLQIEISA-N 1 1 232.349 0.576 20 30 BCEDMO C[N@H+]1CC[C@@H](CNc2ccnc(C#N)n2)C1 ZINC000309391419 323371413 /nfs/dbraw/zinc/37/14/13/323371413.db2.gz SGNWZGIJRFROLB-VIFPVBQESA-N 1 1 217.276 0.712 20 30 BCEDMO C=C(C)[C@H](CO)N1CC[NH+](C2CC2)CC1 ZINC000677047655 487959267 /nfs/dbraw/zinc/95/92/67/487959267.db2.gz DVDJWUMFZUUEFK-LBPRGKRZSA-N 1 1 210.321 0.703 20 30 BCEDMO CCN(CC#N)C(=O)Cn1c[nH+]cc1C ZINC000528178251 323772880 /nfs/dbraw/zinc/77/28/80/323772880.db2.gz JHXDVIYLZPZTKO-UHFFFAOYSA-N 1 1 206.249 0.564 20 30 BCEDMO CC#CC[N@H+](C)C[C@@H](O)CC(=O)OCC ZINC000599431090 487961423 /nfs/dbraw/zinc/96/14/23/487961423.db2.gz QIYPGWDRYQFZKN-JTQLQIEISA-N 1 1 213.277 0.256 20 30 BCEDMO C[C@H]1C[C@@H](C(=O)NC2(C#N)CC2)CC[N@H+]1C ZINC000537225067 324060330 /nfs/dbraw/zinc/06/03/30/324060330.db2.gz QXXQWCFUUNJYKG-UWVGGRQHSA-N 1 1 221.304 0.889 20 30 BCEDMO C#CCN(CC#CC)C(=O)C[N@H+](C)CCC ZINC000490680194 324154848 /nfs/dbraw/zinc/15/48/48/324154848.db2.gz YNURCBKYVGRKGN-UHFFFAOYSA-N 1 1 220.316 0.813 20 30 BCEDMO C#CCNC(=O)NC[C@@H](c1ccco1)[NH+](C)C ZINC000123359226 324267077 /nfs/dbraw/zinc/26/70/77/324267077.db2.gz KPAJUDGMRGMCLB-JTQLQIEISA-N 1 1 235.287 0.815 20 30 BCEDMO C=CCCn1cc(C[N@H+]2CC[C@@H](CO)C2)nn1 ZINC000653558603 487964751 /nfs/dbraw/zinc/96/47/51/487964751.db2.gz LUOBCGAGJSJMHT-LLVKDONJSA-N 1 1 236.319 0.668 20 30 BCEDMO C=CCCn1cc(C[N@@H+]2CC[C@@H](CO)C2)nn1 ZINC000653558603 487964758 /nfs/dbraw/zinc/96/47/58/487964758.db2.gz LUOBCGAGJSJMHT-LLVKDONJSA-N 1 1 236.319 0.668 20 30 BCEDMO C=CCNC(=O)CN[C@@H]1C[C@H](C)[N@H+](C)C[C@H]1C ZINC000133644554 325306222 /nfs/dbraw/zinc/30/62/22/325306222.db2.gz DQSFSSMYKKWQIA-GRYCIOLGSA-N 1 1 239.363 0.607 20 30 BCEDMO N#C[C@H]1CC[C@H]([NH2+]Cc2nnnn2CC2CC2)C1 ZINC000564773667 325807975 /nfs/dbraw/zinc/80/79/75/325807975.db2.gz KFTKSEOOVHKGNU-QWRGUYRKSA-N 1 1 246.318 0.865 20 30 BCEDMO CC(=O)NCC[N@H+](C)[C@@H]1CC[C@H](C#N)C1 ZINC000566186089 326008483 /nfs/dbraw/zinc/00/84/83/326008483.db2.gz HCTWUOOJNHLZOD-WDEREUQCSA-N 1 1 209.293 0.747 20 30 BCEDMO Cc1[nH+]cc2n1C[C@@H](C(=O)N(C)CC#N)CC2 ZINC000566323306 326033081 /nfs/dbraw/zinc/03/30/81/326033081.db2.gz LDKCKVRCIGDNHJ-JTQLQIEISA-N 1 1 232.287 0.736 20 30 BCEDMO C[C@@]1(C(N)=O)CC[N@@H+](Cc2ccc(C#N)cn2)C1 ZINC000566416923 326042743 /nfs/dbraw/zinc/04/27/43/326042743.db2.gz QJDNRLMSDFSKAD-CYBMUJFWSA-N 1 1 244.298 0.651 20 30 BCEDMO C=CC[C@@H](CO)NC(=O)[C@@H](C)[NH+]1CC(C)C1 ZINC000566629694 326069957 /nfs/dbraw/zinc/06/99/57/326069957.db2.gz VXNURELGJUGCDR-MNOVXSKESA-N 1 1 226.320 0.380 20 30 BCEDMO CCCN(CC#N)C[C@@H](O)C[N@@H+](C)CCOC ZINC000310550984 326194875 /nfs/dbraw/zinc/19/48/75/326194875.db2.gz UNIJBWYXYKGXTB-LBPRGKRZSA-N 1 1 243.351 0.161 20 30 BCEDMO COCC[N@@H+](C)CCCNc1ncncc1C#N ZINC000567894457 326278400 /nfs/dbraw/zinc/27/84/00/326278400.db2.gz YQUHZFMETVNUAZ-UHFFFAOYSA-N 1 1 249.318 0.150 20 30 BCEDMO CC(C)(C#N)CCC[N@H+]1CC[C@@H](CO)[C@@H](O)C1 ZINC000568002397 326294418 /nfs/dbraw/zinc/29/44/18/326294418.db2.gz SCGRPXWHZFTCBU-RYUDHWBXSA-N 1 1 240.347 0.991 20 30 BCEDMO C=CC[N@H+](CCOC)CC1(CO)COC1 ZINC000568713724 326373028 /nfs/dbraw/zinc/37/30/28/326373028.db2.gz KEAKIOZCWGEPNX-UHFFFAOYSA-N 1 1 215.293 0.130 20 30 BCEDMO C=CCC[C@@H](C)[NH2+]CC(=O)N1CCNCC1 ZINC000573234927 326436996 /nfs/dbraw/zinc/43/69/96/326436996.db2.gz VYDWWUZWQUJRLG-LLVKDONJSA-N 1 1 225.336 0.363 20 30 BCEDMO C=CC[NH2+]Cc1ccc(S(N)(=O)=O)o1 ZINC000083967800 487975612 /nfs/dbraw/zinc/97/56/12/487975612.db2.gz JXKSFHPZFHFYTH-UHFFFAOYSA-N 1 1 216.262 0.203 20 30 BCEDMO C=C(C)[C@H](CO)[N@@H+]1CCCN(CC)C(=O)C1 ZINC000682536472 487979673 /nfs/dbraw/zinc/97/96/73/487979673.db2.gz KEMSCIPHQRSZJJ-NSHDSACASA-N 1 1 226.320 0.478 20 30 BCEDMO C=C(C)[C@H](CO)[N@H+]1CCCN(CC)C(=O)C1 ZINC000682536472 487979677 /nfs/dbraw/zinc/97/96/77/487979677.db2.gz KEMSCIPHQRSZJJ-NSHDSACASA-N 1 1 226.320 0.478 20 30 BCEDMO COCC#CC[N@H+]1CCC[C@H](CNC(C)=O)C1 ZINC000677133189 487980194 /nfs/dbraw/zinc/98/01/94/487980194.db2.gz LVMDANWGDARODR-CYBMUJFWSA-N 1 1 238.331 0.484 20 30 BCEDMO C=C(C)[C@@H](CO)[N@H+](C)CCOCCOCC ZINC000682537513 487981052 /nfs/dbraw/zinc/98/10/52/487981052.db2.gz BGNDCLDCGJLVJV-GFCCVEGCSA-N 1 1 231.336 0.908 20 30 BCEDMO C=C[C@H](O)C(=O)NC[C@H]1CC[N@H+](C(C)C)C1 ZINC000667376294 487990054 /nfs/dbraw/zinc/99/00/54/487990054.db2.gz NWKDLUGIYRJDDK-MNOVXSKESA-N 1 1 226.320 0.380 20 30 BCEDMO C#CC[N@@H+](C)[C@@H](C)C(=O)NCCCOC ZINC000192232918 487991642 /nfs/dbraw/zinc/99/16/42/487991642.db2.gz SHINKYAXBAEACC-JTQLQIEISA-N 1 1 212.293 0.093 20 30 BCEDMO C#CC[N@H+](C)[C@@H](C)C(=O)NCCCOC ZINC000192232918 487991648 /nfs/dbraw/zinc/99/16/48/487991648.db2.gz SHINKYAXBAEACC-JTQLQIEISA-N 1 1 212.293 0.093 20 30 BCEDMO C=C[C@H](O)C(=O)N(C)[C@H]1CC[N@H+](CC)C[C@@H]1C ZINC000669123628 488011940 /nfs/dbraw/zinc/01/19/40/488011940.db2.gz HBOVJYYMQYVLFD-SRVKXCTJSA-N 1 1 240.347 0.722 20 30 BCEDMO C=C[C@](C)(O)C(=O)N(C)[C@H]1CC[N@@H+](C)[C@H](C)C1 ZINC000669126691 488015763 /nfs/dbraw/zinc/01/57/63/488015763.db2.gz ZJHGOZJEVLPMGI-MDZLAQPJSA-N 1 1 240.347 0.865 20 30 BCEDMO C#CCNC(=O)CC[N@@H+]1CCC[C@H]1C[C@H](C)O ZINC000491068311 488029471 /nfs/dbraw/zinc/02/94/71/488029471.db2.gz NUVANURTZPJTMA-RYUDHWBXSA-N 1 1 238.331 0.361 20 30 BCEDMO C#CCNC(=O)CC[N@@H+]1CCC[C@H]1C[C@@H](C)O ZINC000491068309 488030001 /nfs/dbraw/zinc/03/00/01/488030001.db2.gz NUVANURTZPJTMA-NEPJUHHUSA-N 1 1 238.331 0.361 20 30 BCEDMO C#CC(C)(C)[N@H+](C)C[C@H](O)CO[C@H](C)COC ZINC000491788988 488040319 /nfs/dbraw/zinc/04/03/19/488040319.db2.gz UARGDWYVQWNJAT-NEPJUHHUSA-N 1 1 243.347 0.742 20 30 BCEDMO C=C[C@](C)(O)C(=O)NCC[N@H+](C)CCCC ZINC000668639088 488039803 /nfs/dbraw/zinc/03/98/03/488039803.db2.gz SYSQMPRQNIFQNN-LBPRGKRZSA-N 1 1 228.336 0.772 20 30 BCEDMO C=C[C@H](O)C(=O)NC[C@@H]1CCC[N@H+](CC)C1 ZINC000667562957 488047082 /nfs/dbraw/zinc/04/70/82/488047082.db2.gz PTLMRAJSTADMQZ-QWRGUYRKSA-N 1 1 226.320 0.381 20 30 BCEDMO COCC#CCN1CC[N@@H+](C)[C@H](C(C)C)C1 ZINC000683099082 488107100 /nfs/dbraw/zinc/10/71/00/488107100.db2.gz MNRLKSCTSOETIS-ZDUSSCGKSA-N 1 1 224.348 0.908 20 30 BCEDMO C=C(C)[C@H](CO)[N@H+]1CC[C@@](F)(CO)C1 ZINC000670110923 488123534 /nfs/dbraw/zinc/12/35/34/488123534.db2.gz AOVBGUCAZNBEPX-UWVGGRQHSA-N 1 1 203.257 0.330 20 30 BCEDMO COCC#CC[N@@H+](C)C[C@@H]1CCCOC1 ZINC000677817518 488130995 /nfs/dbraw/zinc/13/09/95/488130995.db2.gz NCMAQJXSPKQOQX-LBPRGKRZSA-N 1 1 211.305 0.995 20 30 BCEDMO CC[N@H+]1CCN(CC#CCOC)C[C@H]1C ZINC000677819580 488133916 /nfs/dbraw/zinc/13/39/16/488133916.db2.gz BDDPLGVSQAFXLW-GFCCVEGCSA-N 1 1 210.321 0.662 20 30 BCEDMO C=CC[C@@H](CC)NC(=O)CN1CC[NH+](C)CC1 ZINC000684987714 487484716 /nfs/dbraw/zinc/48/47/16/487484716.db2.gz LGHSVBAZXWPEFB-GFCCVEGCSA-N 1 1 239.363 0.705 20 30 BCEDMO C=CC[N@@H+](C)CCCCS(C)(=O)=O ZINC000681696439 487508583 /nfs/dbraw/zinc/50/85/83/487508583.db2.gz AHEGICRSRLAFKU-UHFFFAOYSA-N 1 1 205.323 0.929 20 30 BCEDMO COCC#CC[N@@H+](CC(N)=O)C1CCCC1 ZINC000677818469 487508950 /nfs/dbraw/zinc/50/89/50/487508950.db2.gz OWWKPVFFGBYTJR-UHFFFAOYSA-N 1 1 224.304 0.366 20 30 BCEDMO CCC#C[C@@H](C)N1CC[N@@H+](CCO)[C@@H](C)C1 ZINC000681712290 487513942 /nfs/dbraw/zinc/51/39/42/487513942.db2.gz SVZWPUWEBSYBRF-OLZOCXBDSA-N 1 1 224.348 0.787 20 30 BCEDMO CCC#C[C@@H](C)[N@@H+]1CCN(CCO)[C@@H](C)C1 ZINC000681712290 487513946 /nfs/dbraw/zinc/51/39/46/487513946.db2.gz SVZWPUWEBSYBRF-OLZOCXBDSA-N 1 1 224.348 0.787 20 30 BCEDMO CCC#C[C@@H](C)[N@H+]1CCN(CCO)[C@@H](C)C1 ZINC000681712290 487513949 /nfs/dbraw/zinc/51/39/49/487513949.db2.gz SVZWPUWEBSYBRF-OLZOCXBDSA-N 1 1 224.348 0.787 20 30 BCEDMO COCC#CC[N@H+]1CCC[C@H]1C[C@H](C)O ZINC000677819675 487515856 /nfs/dbraw/zinc/51/58/56/487515856.db2.gz KICNLNGPXPFWDF-RYUDHWBXSA-N 1 1 211.305 0.872 20 30 BCEDMO C=C[C@@H](C)NC(=O)N[C@H]1CCC[N@@H+](C)C1 ZINC000674934254 487658243 /nfs/dbraw/zinc/65/82/43/487658243.db2.gz VDOLGRIKEJTGCJ-ZJUUUORDSA-N 1 1 211.309 0.954 20 30 BCEDMO COCC#CC[N@H+]1CC[C@@]2(CCOC2)C1 ZINC000677820227 488136984 /nfs/dbraw/zinc/13/69/84/488136984.db2.gz JQQKTXYJTXKKJN-GFCCVEGCSA-N 1 1 209.289 0.749 20 30 BCEDMO C=C(C)[C@H](CO)[N@H+]1CCC[C@@H](CCC(N)=O)C1 ZINC000677950914 488164783 /nfs/dbraw/zinc/16/47/83/488164783.db2.gz DQCKPLXQNCLJOJ-RYUDHWBXSA-N 1 1 240.347 0.901 20 30 BCEDMO C=C(C)[C@@H](CO)[N@@H+](C)C[C@@H]1CCN(C(C)=O)C1 ZINC000678049620 488186214 /nfs/dbraw/zinc/18/62/14/488186214.db2.gz NBMZMXSKTBVCTQ-QWHCGFSZSA-N 1 1 240.347 0.724 20 30 BCEDMO COCC#CCN1CC[N@@H+](C)[C@@H](C)[C@@H]1C ZINC000678469900 488258428 /nfs/dbraw/zinc/25/84/28/488258428.db2.gz RGSXFEPQLHNWQJ-RYUDHWBXSA-N 1 1 210.321 0.661 20 30 BCEDMO C=C(C)[C@H](CO)[N@H+]1C[C@@H](C)O[C@@]2(CCOC2)C1 ZINC000684626639 488335283 /nfs/dbraw/zinc/33/52/83/488335283.db2.gz LNGAVTLLTAGNJB-AGIUHOORSA-N 1 1 241.331 0.803 20 30 BCEDMO CCC#C[C@@H](C)[N@H+]1CC[C@](C)(C(N)=O)C1 ZINC000684628507 488335935 /nfs/dbraw/zinc/33/59/35/488335935.db2.gz MAOCOMMYSVOBMA-PWSUYJOCSA-N 1 1 208.305 0.986 20 30 BCEDMO C=CCCOCC(=O)NCC[N@@H+]1CC=CCC1 ZINC000684501941 488322627 /nfs/dbraw/zinc/32/26/27/488322627.db2.gz CCPNLFWKVKXILS-UHFFFAOYSA-N 1 1 238.331 0.957 20 30 BCEDMO C=CCOCCNC(=O)N[C@H]1CCC[N@H+](C)C1 ZINC000679493159 488355100 /nfs/dbraw/zinc/35/51/00/488355100.db2.gz CQCRFVHRUSYJQE-NSHDSACASA-N 1 1 241.335 0.582 20 30 BCEDMO C=CCOCCNC(=O)[C@@H]1CCC[N@@H+]1C ZINC000679578386 488359270 /nfs/dbraw/zinc/35/92/70/488359270.db2.gz GJMLAUPEMHOAGN-JTQLQIEISA-N 1 1 212.293 0.399 20 30 BCEDMO C=CCOCCNC(=O)C[N@H+](C)C(C)C ZINC000679587112 488359757 /nfs/dbraw/zinc/35/97/57/488359757.db2.gz YRDUVZIZHPGONO-UHFFFAOYSA-N 1 1 214.309 0.645 20 30 BCEDMO N#CCCOCC[N@H+]1CCc2cnc(N)nc2C1 ZINC000598950798 490103781 /nfs/dbraw/zinc/10/37/81/490103781.db2.gz WCCCDXVFDGFCJR-UHFFFAOYSA-N 1 1 247.302 0.347 20 30 BCEDMO N#CCCOCC[N@@H+]1CCc2cnc(N)nc2C1 ZINC000598950798 490103790 /nfs/dbraw/zinc/10/37/90/490103790.db2.gz WCCCDXVFDGFCJR-UHFFFAOYSA-N 1 1 247.302 0.347 20 30 BCEDMO C#C[C@@H](C)N(C)C(=O)NCC[N@H+](C)CCOC ZINC000491793135 490119698 /nfs/dbraw/zinc/11/96/98/490119698.db2.gz JIKWLHGWWYIYCZ-LLVKDONJSA-N 1 1 241.335 0.228 20 30 BCEDMO C=C(C)[C@@H](CO)[N@H+](C)C[C@H](C)C(=O)OC ZINC000611140413 490197492 /nfs/dbraw/zinc/19/74/92/490197492.db2.gz FZIPQBDITRVCOU-VHSXEESVSA-N 1 1 215.293 0.664 20 30 BCEDMO 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0.235 20 30 BCEDMO C#CCNC(=O)[C@@H](C)[N@H+]1CCC[C@@H](C)C1 ZINC000249341763 644717716 /nfs/dbraw/zinc/71/77/16/644717716.db2.gz SQZQXYORQYVZSG-GHMZBOCLSA-N 1 1 208.305 0.856 20 30 BCEDMO CC#CC[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)C(F)F ZINC000958001438 644769128 /nfs/dbraw/zinc/76/91/28/644769128.db2.gz FNERVJGWYPQGGT-BRPSZJMVSA-N 1 1 228.242 0.321 20 30 BCEDMO C=C(C)C[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)C(F)F ZINC000958003258 644769965 /nfs/dbraw/zinc/76/99/65/644769965.db2.gz SBVUXSWYLLSCIP-BRPSZJMVSA-N 1 1 230.258 0.874 20 30 BCEDMO C#CC[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)c1cccnc1 ZINC000958033275 644771853 /nfs/dbraw/zinc/77/18/53/644771853.db2.gz JZFSEGAVNIPUAV-ITGUQSILSA-N 1 1 241.294 0.375 20 30 BCEDMO CC#CC[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)CC1CC1 ZINC000958044444 644772368 /nfs/dbraw/zinc/77/23/68/644772368.db2.gz VEMPISJRDZJWTP-IMRBUKKESA-N 1 1 232.327 0.856 20 30 BCEDMO C#CCC[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)c1ccco1 ZINC000958097905 644776748 /nfs/dbraw/zinc/77/67/48/644776748.db2.gz HDCMFFJHQJSUHW-PJXYFTJBSA-N 1 1 244.294 0.963 20 30 BCEDMO C=CC[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)Cn1cccn1 ZINC000958234051 644784317 /nfs/dbraw/zinc/78/43/17/644784317.db2.gz MWKSNQKBUBNZAL-PJXYFTJBSA-N 1 1 246.314 0.116 20 30 BCEDMO C=CC[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)C(C)C ZINC000958273738 644784972 /nfs/dbraw/zinc/78/49/72/644784972.db2.gz PEWMYIDBRFZCMY-URLYPYJESA-N 1 1 208.305 0.875 20 30 BCEDMO C=CC[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)c1cncs1 ZINC000958330945 644789239 /nfs/dbraw/zinc/78/92/39/644789239.db2.gz JBRYTZRMEKVTFV-JZYVYDRUSA-N 1 1 249.339 0.989 20 30 BCEDMO C#CC[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)C1CC=CC1 ZINC000958450066 644796714 /nfs/dbraw/zinc/79/67/14/644796714.db2.gz OJNRHTPBVSGLKW-ITGUQSILSA-N 1 1 230.311 0.632 20 30 BCEDMO CC[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)c1cc(C#N)c[nH]1 ZINC000958504298 644800441 /nfs/dbraw/zinc/80/04/41/644800441.db2.gz BQGZSYYPMJWOTF-IAZYJMLFSA-N 1 1 244.298 0.566 20 30 BCEDMO C=CC[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)c1ocnc1C ZINC000958496984 644801155 /nfs/dbraw/zinc/80/11/55/644801155.db2.gz ZWGFKYNODTZADY-URLYPYJESA-N 1 1 247.298 0.829 20 30 BCEDMO C#CC[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)C=C1CCC1 ZINC000958548337 644808855 /nfs/dbraw/zinc/80/88/55/644808855.db2.gz OUMSSFQBKYBTKU-IMRBUKKESA-N 1 1 230.311 0.776 20 30 BCEDMO CC[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)c1ccc(C#N)[nH]1 ZINC000958589753 644811764 /nfs/dbraw/zinc/81/17/64/644811764.db2.gz FXCSPMMZZZANRK-IAZYJMLFSA-N 1 1 244.298 0.566 20 30 BCEDMO CCN(CC)C(=[NH2+])NCC(C)(C)N(C)C ZINC000303775437 644844227 /nfs/dbraw/zinc/84/42/27/644844227.db2.gz GWEVDNOOEOLHCB-UHFFFAOYSA-N 1 1 214.357 0.983 20 30 BCEDMO C=C(C)CNC(=[NH2+])NC[C@H](C1CC1)N(C)C ZINC000303884745 644853607 /nfs/dbraw/zinc/85/36/07/644853607.db2.gz MVQYUTGSVBXQFU-LLVKDONJSA-N 1 1 224.352 0.807 20 30 BCEDMO COCCN1CCC[C@H]1CNC(=[NH2+])NC1CC1 ZINC000303976258 644860267 /nfs/dbraw/zinc/86/02/67/644860267.db2.gz KAOQOPMWQHFLHN-NSHDSACASA-N 1 1 240.351 0.164 20 30 BCEDMO CC(C)N(C)CCNC(=[NH2+])N1CCSCC1 ZINC000303975558 644861303 /nfs/dbraw/zinc/86/13/03/644861303.db2.gz JFONGDGITDFTLL-UHFFFAOYSA-N 1 1 244.408 0.690 20 30 BCEDMO CNC(=O)[C@@H]1CCC[N@H+]1CCO[C@@H](C)C#N ZINC000304218959 644877011 /nfs/dbraw/zinc/87/70/11/644877011.db2.gz GYBBWDVPDVKISD-UWVGGRQHSA-N 1 1 225.292 0.125 20 30 BCEDMO COC(=O)[C@@H](C)C[N@@H+](C)C[C@H](O)CC#N ZINC000809572933 644891200 /nfs/dbraw/zinc/89/12/00/644891200.db2.gz WOVRKYGZZLMYHE-DTWKUNHWSA-N 1 1 214.265 0.002 20 30 BCEDMO C[N@H+]1CCN(C[C@H](O)CC#N)C(C)(C)C1 ZINC000809575704 644894025 /nfs/dbraw/zinc/89/40/25/644894025.db2.gz BIOICSBKJIMOMR-SNVBAGLBSA-N 1 1 211.309 0.287 20 30 BCEDMO CCCCC[N@@H+](CCO)C[C@H](O)CC#N ZINC000809575349 644894069 /nfs/dbraw/zinc/89/40/69/644894069.db2.gz ZMKVCOZTWOMNET-LLVKDONJSA-N 1 1 214.309 0.745 20 30 BCEDMO C[C@@H]1C[NH+]=C(NN=Cc2ccc(C#N)c(F)c2)N1 ZINC000817326103 644971849 /nfs/dbraw/zinc/97/18/49/644971849.db2.gz MTCPPARQMVWVBB-MRVPVSSYSA-N 1 1 245.261 0.969 20 30 BCEDMO CC(C)C#CC(=O)NC[C@H]1C[N@H+](C)CCN1C ZINC000827237207 645075060 /nfs/dbraw/zinc/07/50/60/645075060.db2.gz ONQYSNGFIULPDU-LBPRGKRZSA-N 1 1 237.347 0.008 20 30 BCEDMO CC(C)C#CC(=O)NC[C@H]1C[N@@H+](C)CCN1C ZINC000827237207 645075064 /nfs/dbraw/zinc/07/50/64/645075064.db2.gz ONQYSNGFIULPDU-LBPRGKRZSA-N 1 1 237.347 0.008 20 30 BCEDMO C#CCC[N@H+](C)[C@@H]1CCN2CCO[C@H]1C2 ZINC000830292178 645118541 /nfs/dbraw/zinc/11/85/41/645118541.db2.gz FJNJYUWSWQMVCX-NEPJUHHUSA-N 1 1 208.305 0.415 20 30 BCEDMO C#CC1CC[NH+](C[C@H](O)CN2CCCC2)CC1 ZINC000830316056 645119090 /nfs/dbraw/zinc/11/90/90/645119090.db2.gz CLUBIQFBLRXUMC-CQSZACIVSA-N 1 1 236.359 0.788 20 30 BCEDMO CC#CC(=O)N1CC[N@H+](CC)C[C@H]1CC ZINC000836946619 645182827 /nfs/dbraw/zinc/18/28/27/645182827.db2.gz ANDFICGUGSGOJH-LLVKDONJSA-N 1 1 208.305 0.952 20 30 BCEDMO C#C[C@H]1CCC[N@@H+](CC(=O)NC2(C#N)CCC2)C1 ZINC000847017277 645414993 /nfs/dbraw/zinc/41/49/93/645414993.db2.gz AZQWJVAUWRFQQA-LBPRGKRZSA-N 1 1 245.326 0.894 20 30 BCEDMO C#C[C@H]1CCC[N@H+](CC(=O)NC2(C#N)CCC2)C1 ZINC000847017277 645415005 /nfs/dbraw/zinc/41/50/05/645415005.db2.gz AZQWJVAUWRFQQA-LBPRGKRZSA-N 1 1 245.326 0.894 20 30 BCEDMO C#C[C@H]1CCC[N@H+](CCN2CCNC2=O)C1 ZINC000847020153 645418775 /nfs/dbraw/zinc/41/87/75/645418775.db2.gz WJUFFBFPVZADBV-NSHDSACASA-N 1 1 221.304 0.357 20 30 BCEDMO C#C[C@@H]1CCCN(C(=O)[C@@H]2CCC[N@@H+]2C)C1 ZINC000848285551 645437647 /nfs/dbraw/zinc/43/76/47/645437647.db2.gz UYRNUBRMDSPKIY-NEPJUHHUSA-N 1 1 220.316 0.952 20 30 BCEDMO C#CCC[N@@H+](CCOC)CC(=O)NCCCC ZINC000852752981 645488581 /nfs/dbraw/zinc/48/85/81/645488581.db2.gz SMSMAGWZRZLUTA-UHFFFAOYSA-N 1 1 240.347 0.874 20 30 BCEDMO C#CCC[N@H+](CCOC)CC(=O)NCCCC ZINC000852752981 645488588 /nfs/dbraw/zinc/48/85/88/645488588.db2.gz SMSMAGWZRZLUTA-UHFFFAOYSA-N 1 1 240.347 0.874 20 30 BCEDMO C#CC[C@H](COC)NC(=O)[C@H]1CCC[N@H+]1C ZINC000863799830 645705209 /nfs/dbraw/zinc/70/52/09/645705209.db2.gz RGSPFJHSCNCYID-GHMZBOCLSA-N 1 1 224.304 0.235 20 30 BCEDMO CC(C)[C@@H](C(=O)n1ncc(C#N)c1N)[NH+](C)C ZINC000869368932 645741198 /nfs/dbraw/zinc/74/11/98/645741198.db2.gz RATVDQKOJRTWGC-VIFPVBQESA-N 1 1 235.291 0.563 20 30 BCEDMO C=CCn1cc(C(=O)N[C@@H]2CC[N@@H+](C)[C@H]2C)nn1 ZINC000928434270 645750769 /nfs/dbraw/zinc/75/07/69/645750769.db2.gz WGZITGWBJOCWGV-VHSXEESVSA-N 1 1 249.318 0.287 20 30 BCEDMO C[C@@H]1[C@@H](NC(=O)c2cccc(C#N)n2)CC[N@H+]1C ZINC000928436529 645757544 /nfs/dbraw/zinc/75/75/44/645757544.db2.gz PECQPYMDPINMGP-KOLCDFICSA-N 1 1 244.298 0.776 20 30 BCEDMO C[C@H]1[C@@H](NC(=O)c2cccc(C#N)n2)CC[N@H+]1C ZINC000928436533 645758934 /nfs/dbraw/zinc/75/89/34/645758934.db2.gz PECQPYMDPINMGP-ONGXEEELSA-N 1 1 244.298 0.776 20 30 BCEDMO C#CCOCCC(=O)N[C@@H]1CC[N@@H+](C)[C@H]1C ZINC000928446251 645771284 /nfs/dbraw/zinc/77/12/84/645771284.db2.gz VMGULAZIQNIOMK-WDEREUQCSA-N 1 1 224.304 0.235 20 30 BCEDMO C#CCC(C)(C)C(=O)NC[C@H]1CC[N@@H+]1C ZINC000928558385 645816325 /nfs/dbraw/zinc/81/63/25/645816325.db2.gz KTPUWYBCLJWDPX-SNVBAGLBSA-N 1 1 208.305 0.856 20 30 BCEDMO C[N@@H+]1CC[C@@H]1CNC(=O)c1cc(O)cc(C#N)c1 ZINC000928559706 645818516 /nfs/dbraw/zinc/81/85/16/645818516.db2.gz MZDQKPZVHKLQHP-LLVKDONJSA-N 1 1 245.282 0.698 20 30 BCEDMO C[N@H+]1CC[C@@H]1CNC(=O)c1cc(O)cc(C#N)c1 ZINC000928559706 645818523 /nfs/dbraw/zinc/81/85/23/645818523.db2.gz MZDQKPZVHKLQHP-LLVKDONJSA-N 1 1 245.282 0.698 20 30 BCEDMO C[C@H](O)C[N@@H+](CCO)Cc1ccc(C#N)o1 ZINC000878627398 645821767 /nfs/dbraw/zinc/82/17/67/645821767.db2.gz PNPIUZDBNZIPLH-VIFPVBQESA-N 1 1 224.260 0.326 20 30 BCEDMO CC#CC[N@H+]1CC[C@@H](NC(C)=O)C[C@H]1C ZINC000946945486 645829764 /nfs/dbraw/zinc/82/97/64/645829764.db2.gz BSVZDRQCEBKQMK-ZYHUDNBSSA-N 1 1 208.305 0.999 20 30 BCEDMO CC#CC[N@H+]1CC[C@H](NC(C)=O)C[C@@H]1C ZINC000946945484 645829776 /nfs/dbraw/zinc/82/97/76/645829776.db2.gz BSVZDRQCEBKQMK-JQWIXIFHSA-N 1 1 208.305 0.999 20 30 BCEDMO C[N@@H+]1CC[C@H]1CNC(=O)c1coc(C#N)c1 ZINC000928572347 645832479 /nfs/dbraw/zinc/83/24/79/645832479.db2.gz XDAVQXGDFGUUNU-VIFPVBQESA-N 1 1 219.244 0.585 20 30 BCEDMO C[N@H+]1CC[C@H]1CNC(=O)c1coc(C#N)c1 ZINC000928572347 645832480 /nfs/dbraw/zinc/83/24/80/645832480.db2.gz XDAVQXGDFGUUNU-VIFPVBQESA-N 1 1 219.244 0.585 20 30 BCEDMO C#CCN1CCC(NC(=O)[C@H]2CCC[N@H+]2C)CC1 ZINC000928647880 645852898 /nfs/dbraw/zinc/85/28/98/645852898.db2.gz AIFWQDYOWXCFAV-CYBMUJFWSA-N 1 1 249.358 0.294 20 30 BCEDMO C#CCN1CCC(NC(=O)[C@H]2CCC[N@@H+]2C)CC1 ZINC000928647880 645852901 /nfs/dbraw/zinc/85/29/01/645852901.db2.gz AIFWQDYOWXCFAV-CYBMUJFWSA-N 1 1 249.358 0.294 20 30 BCEDMO C#CCN1CCC(NC(=O)C[NH+]2CCCC2)CC1 ZINC000928654442 645854228 /nfs/dbraw/zinc/85/42/28/645854228.db2.gz BQNSVHOJHDAGCM-UHFFFAOYSA-N 1 1 249.358 0.296 20 30 BCEDMO C#CC[C@@H]1CC[N@H+](CC(=O)NCC=C)C1 ZINC000886355335 645885292 /nfs/dbraw/zinc/88/52/92/645885292.db2.gz GPDVLKSNQZPUMB-LLVKDONJSA-N 1 1 206.289 0.634 20 30 BCEDMO C#CCNC(=O)C[N@H+]1CC[C@@H]([C@H]2CCCO2)C1 ZINC000886839556 645891729 /nfs/dbraw/zinc/89/17/29/645891729.db2.gz HKYDFBGPOFQIGY-VXGBXAGGSA-N 1 1 236.315 0.237 20 30 BCEDMO C#CCN(C)C(=O)N[C@H]1CCC[N@H+](CC#C)C1 ZINC000890365033 645910206 /nfs/dbraw/zinc/91/02/06/645910206.db2.gz NWSIQOOEQGWGSP-LBPRGKRZSA-N 1 1 233.315 0.359 20 30 BCEDMO C#CCN(C)C(=O)N[C@H]1CCC[N@@H+](CC#C)C1 ZINC000890365033 645910214 /nfs/dbraw/zinc/91/02/14/645910214.db2.gz NWSIQOOEQGWGSP-LBPRGKRZSA-N 1 1 233.315 0.359 20 30 BCEDMO C[C@@H](O)[C@@H](O)C[N@@H+](C)Cc1ccc(C#N)cc1 ZINC000929162909 645981812 /nfs/dbraw/zinc/98/18/12/645981812.db2.gz VUYWIEGFJCCPEJ-MFKMUULPSA-N 1 1 234.299 0.732 20 30 BCEDMO C=CC[NH+](CC=C)[C@@H]1CCN(OC)C1=O ZINC000929259346 646043504 /nfs/dbraw/zinc/04/35/04/646043504.db2.gz COWPWENNQRKIIG-SNVBAGLBSA-N 1 1 210.277 0.823 20 30 BCEDMO C=CC[NH+](CC=C)[C@H]1CCN(OC)C1=O ZINC000929259345 646044108 /nfs/dbraw/zinc/04/41/08/646044108.db2.gz COWPWENNQRKIIG-JTQLQIEISA-N 1 1 210.277 0.823 20 30 BCEDMO C#CC[N@H+](C[C@@H](O)CO)[C@H]1CCc2ccccc21 ZINC000929336041 646084103 /nfs/dbraw/zinc/08/41/03/646084103.db2.gz ZYSVGJJVOMDEKE-HIFRSBDPSA-N 1 1 245.322 0.962 20 30 BCEDMO C#CC[N@H+](Cc1ccc(F)cc1)C[C@H](O)CO ZINC000929362854 646094886 /nfs/dbraw/zinc/09/48/86/646094886.db2.gz LHIAKVUFOKJTJA-ZDUSSCGKSA-N 1 1 237.274 0.614 20 30 BCEDMO C#CC[N@@H+](Cc1ccc(F)cc1)C[C@H](O)CO ZINC000929362854 646094890 /nfs/dbraw/zinc/09/48/90/646094890.db2.gz LHIAKVUFOKJTJA-ZDUSSCGKSA-N 1 1 237.274 0.614 20 30 BCEDMO CON1CC[C@@H]([NH+]2CCC(C#N)CC2)C1=O ZINC000929416455 646112377 /nfs/dbraw/zinc/11/23/77/646112377.db2.gz MFZRBCHKTBMMAK-SNVBAGLBSA-N 1 1 223.276 0.384 20 30 BCEDMO C[C@@H](C#N)C[N@H+](C)C[C@H](O)C1(O)CCC1 ZINC000929475414 646134871 /nfs/dbraw/zinc/13/48/71/646134871.db2.gz YEJCSUKDIWVUKK-UWVGGRQHSA-N 1 1 212.293 0.354 20 30 BCEDMO C[C@@H](C#N)C[N@@H+](C)C[C@H](O)C1(O)CCC1 ZINC000929475414 646134878 /nfs/dbraw/zinc/13/48/78/646134878.db2.gz YEJCSUKDIWVUKK-UWVGGRQHSA-N 1 1 212.293 0.354 20 30 BCEDMO C[N@H+]1C[C@@H](O)C[C@@H]1CNC(=O)C#CC(C)(C)C ZINC000924978871 646147975 /nfs/dbraw/zinc/14/79/75/646147975.db2.gz LLXLJVLJJINGDX-MNOVXSKESA-N 1 1 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20 30 BCEDMO CC#CC[N@H+]1CC[C@@](C)(NC(=O)c2ccn[nH]2)C1 ZINC001046158882 710852961 /nfs/dbraw/zinc/85/29/61/710852961.db2.gz QLKCZKYFCCGEFW-CYBMUJFWSA-N 1 1 246.314 0.627 20 30 BCEDMO C#CC[N@@H+]1CC[C@@](C)(NC(=O)[C@H]2CCOC2)C1 ZINC001046177440 710854298 /nfs/dbraw/zinc/85/42/98/710854298.db2.gz IPBHAPMJXMLKBO-WCQYABFASA-N 1 1 236.315 0.237 20 30 BCEDMO C#CC[N@H+]1C[C@H]2CN(C(=O)c3cocn3)C[C@H]2C1 ZINC001048721395 710887336 /nfs/dbraw/zinc/88/73/36/710887336.db2.gz BKWZAMYZWHXVAQ-PHIMTYICSA-N 1 1 245.282 0.312 20 30 BCEDMO CCC[N@@H+]1C[C@H]2CN(C(=O)[C@H](C)C#N)C[C@H]2C1 ZINC001048724985 710887468 /nfs/dbraw/zinc/88/74/68/710887468.db2.gz MIIXBSUEQUCPLL-UTUOFQBUSA-N 1 1 235.331 0.946 20 30 BCEDMO C#CC[N@H+]1C[C@H]2CN(C(=O)C#CC3CC3)C[C@H]2C1 ZINC001048811011 710888052 /nfs/dbraw/zinc/88/80/52/710888052.db2.gz YKKWWKQUCPAZLF-OKILXGFUSA-N 1 1 242.322 0.423 20 30 BCEDMO C=CCC[NH+]1CC2(C1)C[C@@H](NC(=O)CC)CO2 ZINC001053708448 710921008 /nfs/dbraw/zinc/92/10/08/710921008.db2.gz 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C#CC[N@@H+]1C[C@H](NC(=O)c2cnco2)CC[C@H]1C ZINC001071718115 711199551 /nfs/dbraw/zinc/19/95/51/711199551.db2.gz LFJLYOPRBIEVCO-GHMZBOCLSA-N 1 1 247.298 0.891 20 30 BCEDMO C#CCNC(=O)C[N@@H+]1CC[C@H](O)CC(C)(C)C1 ZINC000395313476 711207190 /nfs/dbraw/zinc/20/71/90/711207190.db2.gz HUJCJVSNZDHBNI-NSHDSACASA-N 1 1 238.331 0.219 20 30 BCEDMO C#CCNC(=O)C[N@@H+]1C[C@@H](C)C[C@@H]1CC ZINC000399496065 711430379 /nfs/dbraw/zinc/43/03/79/711430379.db2.gz JJHMNBNMHOAGKL-QWRGUYRKSA-N 1 1 208.305 0.856 20 30 BCEDMO C#CCC[N@H+]1CCCO[C@@H](CNC(C)=O)C1 ZINC001073503545 711439957 /nfs/dbraw/zinc/43/99/57/711439957.db2.gz JAIFKTHGKGQZKJ-LBPRGKRZSA-N 1 1 224.304 0.237 20 30 BCEDMO CC#CC[N@@H+]1CC[C@H](NC(=O)c2ccsn2)C1 ZINC001014886744 710612370 /nfs/dbraw/zinc/61/23/70/710612370.db2.gz YCVVJBLFAHQTJY-JTQLQIEISA-N 1 1 249.339 0.971 20 30 BCEDMO CC#CC[N@H+]1CC[C@H](NC(=O)c2ccsn2)C1 ZINC001014886744 710612372 /nfs/dbraw/zinc/61/23/72/710612372.db2.gz YCVVJBLFAHQTJY-JTQLQIEISA-N 1 1 249.339 0.971 20 30 BCEDMO 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239.319 0.111 20 30 BCEDMO C#CC[N@H+]1C[C@H](NC(=O)c2cocn2)CC[C@H]1C ZINC001071388193 711190308 /nfs/dbraw/zinc/19/03/08/711190308.db2.gz BWGVKHNAZMIDGO-GHMZBOCLSA-N 1 1 247.298 0.891 20 30 BCEDMO C#CC[N@@H+]1C[C@H](NC(=O)c2cocn2)CC[C@H]1C ZINC001071388193 711190311 /nfs/dbraw/zinc/19/03/11/711190311.db2.gz BWGVKHNAZMIDGO-GHMZBOCLSA-N 1 1 247.298 0.891 20 30 BCEDMO C#CC[N@@H+]1CCCO[C@H](CNC(=O)C2CC2)C1 ZINC001073499410 711440770 /nfs/dbraw/zinc/44/07/70/711440770.db2.gz LILFNOONTUQMEK-GFCCVEGCSA-N 1 1 236.315 0.237 20 30 BCEDMO C#CC[N@H+]1CCCO[C@H](CNC(=O)C2CC2)C1 ZINC001073499410 711440772 /nfs/dbraw/zinc/44/07/72/711440772.db2.gz LILFNOONTUQMEK-GFCCVEGCSA-N 1 1 236.315 0.237 20 30 BCEDMO C#CC[NH+]1CC([C@H](C)NC(=O)c2ccncc2)C1 ZINC000969203076 711450511 /nfs/dbraw/zinc/45/05/11/711450511.db2.gz QMYTXYQKFDOHQT-NSHDSACASA-N 1 1 243.310 0.765 20 30 BCEDMO C#CC[N@H+]1CC[C@@H](NC(=O)c2ncccc2C)C1 ZINC001010482096 711456686 /nfs/dbraw/zinc/45/66/86/711456686.db2.gz 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0.239 20 30 BCEDMO C#CC[N@H+]1CC[C@@H](N(C)C(=O)c2ccn(C)n2)C1 ZINC001033657393 712010431 /nfs/dbraw/zinc/01/04/31/712010431.db2.gz UGGCZPMXZBUZJG-LLVKDONJSA-N 1 1 246.314 0.200 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H](N(C)C(=O)c2ccn(C)n2)C1 ZINC001033657393 712010432 /nfs/dbraw/zinc/01/04/32/712010432.db2.gz UGGCZPMXZBUZJG-LLVKDONJSA-N 1 1 246.314 0.200 20 30 BCEDMO CC#CC[N@@H+]1CC[C@H](N(CC)C(C)=O)C1 ZINC001033722938 712014360 /nfs/dbraw/zinc/01/43/60/712014360.db2.gz NETGXIDHQRXRIN-LBPRGKRZSA-N 1 1 208.305 0.952 20 30 BCEDMO C#CC[N@H+]1CC[C@H](N(C)C(=O)c2[nH]cnc2C)C1 ZINC001033712563 712015130 /nfs/dbraw/zinc/01/51/30/712015130.db2.gz ZAAFVQXUXUBXPX-NSHDSACASA-N 1 1 246.314 0.498 20 30 BCEDMO C#CC[N@@H+]1CC[C@H](N(C)C(=O)c2[nH]cnc2C)C1 ZINC001033712563 712015131 /nfs/dbraw/zinc/01/51/31/712015131.db2.gz ZAAFVQXUXUBXPX-NSHDSACASA-N 1 1 246.314 0.498 20 30 BCEDMO C#CC[N@H+]1CC[C@H](N(CC)C(=O)c2ccon2)C1 ZINC001033755587 712018405 /nfs/dbraw/zinc/01/84/05/712018405.db2.gz GBNYPHYCGTYHIO-NSHDSACASA-N 1 1 247.298 0.844 20 30 BCEDMO C#CC[N@@H+]1CC[C@H](N(CC)C(=O)c2ccon2)C1 ZINC001033755587 712018407 /nfs/dbraw/zinc/01/84/07/712018407.db2.gz GBNYPHYCGTYHIO-NSHDSACASA-N 1 1 247.298 0.844 20 30 BCEDMO C#CC[N@H+]1CC[C@@H](N(CC)C(=O)c2ncc[nH]2)C1 ZINC001033832741 712022658 /nfs/dbraw/zinc/02/26/58/712022658.db2.gz RZHXAYSWNHBDSA-LLVKDONJSA-N 1 1 246.314 0.579 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H](N(CC)C(=O)c2ncc[nH]2)C1 ZINC001033832741 712022660 /nfs/dbraw/zinc/02/26/60/712022660.db2.gz RZHXAYSWNHBDSA-LLVKDONJSA-N 1 1 246.314 0.579 20 30 BCEDMO C#CC[N@H+]1CCCC[C@@H](NC(=O)c2cocn2)C1 ZINC001034142923 712042387 /nfs/dbraw/zinc/04/23/87/712042387.db2.gz STHIHBJLCPBEEH-LLVKDONJSA-N 1 1 247.298 0.892 20 30 BCEDMO C#CC[N@@H+]1CCCC[C@@H](NC(=O)c2cocn2)C1 ZINC001034142923 712042388 /nfs/dbraw/zinc/04/23/88/712042388.db2.gz STHIHBJLCPBEEH-LLVKDONJSA-N 1 1 247.298 0.892 20 30 BCEDMO C=CCC[N@@H+]1CCCC[C@H](NC(=O)C(N)=O)C1 ZINC001034371782 712061674 /nfs/dbraw/zinc/06/16/74/712061674.db2.gz FPHPYXWBKLYYLF-JTQLQIEISA-N 1 1 239.319 0.019 20 30 BCEDMO C#CCNC(=O)C[N@@H+]1CC[C@@H](CC=C)C1 ZINC000705832787 712136628 /nfs/dbraw/zinc/13/66/28/712136628.db2.gz AOQRKLHUNGMPML-LLVKDONJSA-N 1 1 206.289 0.634 20 30 BCEDMO C#CC[NH2+][C@@H]1CCN(C(=O)c2ccn[nH]2)C[C@@H]1C ZINC001035935681 712150423 /nfs/dbraw/zinc/15/04/23/712150423.db2.gz RNQWRIDPHGRJEX-WDEREUQCSA-N 1 1 246.314 0.483 20 30 BCEDMO C#CC[NH2+][C@@H]1CCN(C(=O)c2ccn[nH]2)C[C@H]1C ZINC001035935678 712150601 /nfs/dbraw/zinc/15/06/01/712150601.db2.gz RNQWRIDPHGRJEX-GHMZBOCLSA-N 1 1 246.314 0.483 20 30 BCEDMO CC(C)(C#N)CCC[N@H+]1C[C@H](CO)[C@H](CO)C1 ZINC000707818585 712179205 /nfs/dbraw/zinc/17/92/05/712179205.db2.gz JSZOCNGZBRIYRK-TXEJJXNPSA-N 1 1 240.347 0.849 20 30 BCEDMO C[C@H](O)[C@@H]1CCC[N@@H+](CC(=O)NCCC#N)C1 ZINC000708422529 712194395 /nfs/dbraw/zinc/19/43/95/712194395.db2.gz GPVZATZANICCME-WDEREUQCSA-N 1 1 239.319 0.109 20 30 BCEDMO C#CC[N@@H+]1CC[C@H]2CN(C(=O)COC)CC[C@@H]21 ZINC001036607145 712199887 /nfs/dbraw/zinc/19/98/87/712199887.db2.gz SBLOGEQGADVWTJ-RYUDHWBXSA-N 1 1 236.315 0.189 20 30 BCEDMO N#CC1(C[NH2+][C@H]2CCCS(=O)(=O)C2)CC1 ZINC000709450910 712221947 /nfs/dbraw/zinc/22/19/47/712221947.db2.gz VRLWTTGOXTXDRM-VIFPVBQESA-N 1 1 228.317 0.457 20 30 BCEDMO C#CCCCS(=O)(=O)N[C@H]1CCC[N@@H+](C)C1 ZINC000710204942 712248519 /nfs/dbraw/zinc/24/85/19/712248519.db2.gz NBMDMXCFAFERQD-NSHDSACASA-N 1 1 244.360 0.413 20 30 BCEDMO C#CCCCS(=O)(=O)N[C@H]1CCC[N@H+](C)C1 ZINC000710204942 712248520 /nfs/dbraw/zinc/24/85/20/712248520.db2.gz NBMDMXCFAFERQD-NSHDSACASA-N 1 1 244.360 0.413 20 30 BCEDMO COCC#CCN1CCC(O)(C[NH+](C)C)CC1 ZINC000710589087 712263257 /nfs/dbraw/zinc/26/32/57/712263257.db2.gz RCSKYWKEQROYFQ-UHFFFAOYSA-N 1 1 240.347 0.025 20 30 BCEDMO CC#CCN1CCC(O)(C[NH+](C)C)CC1 ZINC000710641394 712264485 /nfs/dbraw/zinc/26/44/85/712264485.db2.gz JDRDXLRJFDIGCW-UHFFFAOYSA-N 1 1 210.321 0.398 20 30 BCEDMO C#CCCS(=O)(=O)NCC[N@H+](C)C(C)C ZINC000711106533 712281063 /nfs/dbraw/zinc/28/10/63/712281063.db2.gz DKNRAXLJPLPWRJ-UHFFFAOYSA-N 1 1 232.349 0.269 20 30 BCEDMO C[C@@H](C(N)=O)[N@H+](C)CCOc1cccc(C#N)c1 ZINC000711157232 712286766 /nfs/dbraw/zinc/28/67/66/712286766.db2.gz FZVQPIBJDXWGFN-JTQLQIEISA-N 1 1 247.298 0.743 20 30 BCEDMO C[C@@H](C(N)=O)[N@@H+](C)CCOc1cccc(C#N)c1 ZINC000711157232 712286768 /nfs/dbraw/zinc/28/67/68/712286768.db2.gz FZVQPIBJDXWGFN-JTQLQIEISA-N 1 1 247.298 0.743 20 30 BCEDMO C[C@@H](C(N)=O)[N@H+](C)C[C@@H](O)c1cccc(C#N)c1 ZINC000711163924 712287331 /nfs/dbraw/zinc/28/73/31/712287331.db2.gz AHXPFJGRRRHRNQ-JOYOIKCWSA-N 1 1 247.298 0.397 20 30 BCEDMO C[C@@H](C(N)=O)[N@@H+](C)C[C@@H](O)c1cccc(C#N)c1 ZINC000711163924 712287332 /nfs/dbraw/zinc/28/73/32/712287332.db2.gz AHXPFJGRRRHRNQ-JOYOIKCWSA-N 1 1 247.298 0.397 20 30 BCEDMO C=CCOCC[N@H+]1C[C@@H]2[C@H](O)CC[C@@H]2C1 ZINC000712263492 712344783 /nfs/dbraw/zinc/34/47/83/712344783.db2.gz FHVDRUMKJXCLRA-GRYCIOLGSA-N 1 1 211.305 0.892 20 30 BCEDMO C[N@@H+]1CC[C@@H]1CNC(=O)c1ccc(C#N)cn1 ZINC000712262063 712344893 /nfs/dbraw/zinc/34/48/93/712344893.db2.gz BTWQZFXTWKJGFY-SNVBAGLBSA-N 1 1 230.271 0.387 20 30 BCEDMO C[N@H+]1CC[C@@H]1CNC(=O)c1ccc(C#N)cn1 ZINC000712262063 712344894 /nfs/dbraw/zinc/34/48/94/712344894.db2.gz BTWQZFXTWKJGFY-SNVBAGLBSA-N 1 1 230.271 0.387 20 30 BCEDMO C#CC[N@H+]1C[C@@H](C)[C@H](NC(=O)c2ncoc2C)C1 ZINC001079470252 712348581 /nfs/dbraw/zinc/34/85/81/712348581.db2.gz JKSUVAFCDQXSHO-MWLCHTKSSA-N 1 1 247.298 0.666 20 30 BCEDMO C#CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2ncoc2C)C1 ZINC001079470252 712348582 /nfs/dbraw/zinc/34/85/82/712348582.db2.gz JKSUVAFCDQXSHO-MWLCHTKSSA-N 1 1 247.298 0.666 20 30 BCEDMO C#CCC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2cocn2)C1 ZINC001079491229 712348829 /nfs/dbraw/zinc/34/88/29/712348829.db2.gz YYMPTSVSFZLCOJ-GHMZBOCLSA-N 1 1 247.298 0.748 20 30 BCEDMO C#CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)Cc2ccon2)C1 ZINC001079500944 712348862 /nfs/dbraw/zinc/34/88/62/712348862.db2.gz QETQVRLZXKPHKC-ZYHUDNBSSA-N 1 1 247.298 0.287 20 30 BCEDMO C#CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2ccn[nH]2)C1 ZINC001079443101 712348910 /nfs/dbraw/zinc/34/89/10/712348910.db2.gz PXQDLGPDDBVUHG-MWLCHTKSSA-N 1 1 232.287 0.093 20 30 BCEDMO C#CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)Cc2ccc[nH]2)C1 ZINC001080975629 712353654 /nfs/dbraw/zinc/35/36/54/712353654.db2.gz RWJBYDVKRKPASP-DGCLKSJQSA-N 1 1 245.326 0.627 20 30 BCEDMO C#CC[N@H+]1C[C@@H](C)[C@H](NC(=O)c2cccnn2)C1 ZINC001080656122 712353749 /nfs/dbraw/zinc/35/37/49/712353749.db2.gz URFHNUXOAIOBIU-ZYHUDNBSSA-N 1 1 244.298 0.160 20 30 BCEDMO C#CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2cccnn2)C1 ZINC001080656122 712353751 /nfs/dbraw/zinc/35/37/51/712353751.db2.gz URFHNUXOAIOBIU-ZYHUDNBSSA-N 1 1 244.298 0.160 20 30 BCEDMO CC[N@H+]1CC[C@@H]1CNc1ccnc(C#N)c1 ZINC000712565583 712446696 /nfs/dbraw/zinc/44/66/96/712446696.db2.gz RBEGUKZZTAKRFC-GFCCVEGCSA-N 1 1 216.288 0.881 20 30 BCEDMO CC[N@H+]1CC[C@H]1CNc1nccnc1C#N ZINC000712571677 712447455 /nfs/dbraw/zinc/44/74/55/712447455.db2.gz YKRHHLSKBTXCPE-VIFPVBQESA-N 1 1 217.276 0.854 20 30 BCEDMO C=CC[C@@H](C)[N@@H+]1CCO[C@@H](C(=O)OC)C1 ZINC000715742616 712531098 /nfs/dbraw/zinc/53/10/98/712531098.db2.gz ZAKLVFWDFPKVCQ-NXEZZACHSA-N 1 1 213.277 0.825 20 30 BCEDMO C#CC[C@@H](COC)[NH2+]Cc1ccn(C)n1 ZINC000716821812 712576936 /nfs/dbraw/zinc/57/69/36/712576936.db2.gz PNIIYXVCSOSLTO-NSHDSACASA-N 1 1 207.277 0.548 20 30 BCEDMO C#CC1CC[NH+](Cc2nncn2C)CC1 ZINC000830342824 712594923 /nfs/dbraw/zinc/59/49/23/712594923.db2.gz CSNOEGOYZOTYHD-UHFFFAOYSA-N 1 1 204.277 0.660 20 30 BCEDMO C#CC[N@@H+]1CCC[C@@H](Nc2cnc(C#N)cn2)C1 ZINC000884612462 712647949 /nfs/dbraw/zinc/64/79/49/712647949.db2.gz LZYIQJMZPFZSMC-LLVKDONJSA-N 1 1 241.298 0.858 20 30 BCEDMO C#CC[N@H+]1CCC[C@@H](Nc2cnc(C#N)cn2)C1 ZINC000884612462 712647951 /nfs/dbraw/zinc/64/79/51/712647951.db2.gz LZYIQJMZPFZSMC-LLVKDONJSA-N 1 1 241.298 0.858 20 30 BCEDMO C#CC[C@@H]1CC[N@H+](CCC(=O)N(C)C)C1 ZINC000886355213 712654839 /nfs/dbraw/zinc/65/48/39/712654839.db2.gz DWAFFLHNQMPVKQ-LLVKDONJSA-N 1 1 208.305 0.810 20 30 BCEDMO C#CC[C@H](CO)[NH2+]Cc1cn(C(C)(C)C)nn1 ZINC000717763944 712674416 /nfs/dbraw/zinc/67/44/16/712674416.db2.gz ZJTVOKXKLWBGRJ-SNVBAGLBSA-N 1 1 236.319 0.507 20 30 BCEDMO C#CC[C@H](CO)[NH2+]Cc1nnc(CC)s1 ZINC000717783585 712676159 /nfs/dbraw/zinc/67/61/59/712676159.db2.gz YPBWLTBGLWJVLT-MRVPVSSYSA-N 1 1 225.317 0.574 20 30 BCEDMO CC#CC[C@@H](CO)[NH2+]Cc1ncc(Cl)n1C ZINC000717829605 712682320 /nfs/dbraw/zinc/68/23/20/712682320.db2.gz MTNLSRFANVEZDM-VIFPVBQESA-N 1 1 241.722 0.937 20 30 BCEDMO C#C[C@H](CO)Nc1cc(CC)[nH+]c(C)n1 ZINC000718126312 712746264 /nfs/dbraw/zinc/74/62/64/712746264.db2.gz FKRCXDIACNYMPR-SNVBAGLBSA-N 1 1 205.261 0.753 20 30 BCEDMO C[C@H](C#N)OCC[N@H+]1CC[C@@H](C2OCCO2)C1 ZINC000718986926 712792379 /nfs/dbraw/zinc/79/23/79/712792379.db2.gz GIKAMLXAUGSKEO-GHMZBOCLSA-N 1 1 240.303 0.610 20 30 BCEDMO C[C@H]1[C@H](Nc2nccnc2C#N)CC[N@H+]1C ZINC000719604453 712815936 /nfs/dbraw/zinc/81/59/36/712815936.db2.gz VSWNNPNBXVKNOV-DTWKUNHWSA-N 1 1 217.276 0.853 20 30 BCEDMO C[C@@H]1[C@@H](Nc2cncc(C#N)n2)CC[N@H+]1C ZINC000719772576 712823880 /nfs/dbraw/zinc/82/38/80/712823880.db2.gz BFCSWEOYGBOIDQ-SCZZXKLOSA-N 1 1 217.276 0.853 20 30 BCEDMO C#CC(=O)N[C@H]1CCC[N@H+]2CCSC[C@H]12 ZINC000720459712 712844494 /nfs/dbraw/zinc/84/44/94/712844494.db2.gz UMEQFPZYMFEYEH-VHSXEESVSA-N 1 1 224.329 0.316 20 30 BCEDMO C=CC[NH+]1CCN(c2ccc(N(C)C)nn2)CC1 ZINC001165033823 721864011 /nfs/dbraw/zinc/86/40/11/721864011.db2.gz ZHYOFEBKDMVHPW-UHFFFAOYSA-N 1 1 247.346 0.851 20 30 BCEDMO C=CCNC(=O)CN(C)CC[N@@H+](C)C1CC1 ZINC000186763443 136207886 /nfs/dbraw/zinc/20/78/86/136207886.db2.gz IWBYCEGCXXRUJI-UHFFFAOYSA-N 1 1 225.336 0.315 20 30 BCEDMO C[N@@H+](CC(=O)N(CC#N)CC#N)CC(C)(C)C ZINC000602086760 349434501 /nfs/dbraw/zinc/43/45/01/349434501.db2.gz RXKVALDTPAPSAT-UHFFFAOYSA-N 1 1 236.319 0.840 20 30 BCEDMO Cn1cc[nH+]c1N1CCN(CC#N)CC1 ZINC000070994955 136210948 /nfs/dbraw/zinc/21/09/48/136210948.db2.gz 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20 30 BCEDMO C#CCNC(=O)CC[N@@H+]1CCC[C@H](N(C)C)C1 ZINC000491689610 388310781 /nfs/dbraw/zinc/31/07/81/388310781.db2.gz JFDZXEBECCUUDM-LBPRGKRZSA-N 1 1 237.347 0.152 20 30 BCEDMO C#CCNC(=O)[C@@H](C)[NH2+][C@@H](CC)CC#N ZINC000491689195 388310970 /nfs/dbraw/zinc/31/09/70/388310970.db2.gz HGGVMUIXBSNWDP-ZJUUUORDSA-N 1 1 207.277 0.406 20 30 BCEDMO C#CC[N@H+](C[C@H](O)COCCOC)C1CC1 ZINC000491700495 388312498 /nfs/dbraw/zinc/31/24/98/388312498.db2.gz GILHBVFLHBFTLR-LBPRGKRZSA-N 1 1 227.304 0.108 20 30 BCEDMO C#CC[N@H+](C)CCCNC(=O)N1C[C@@H](C)[C@H]1C ZINC000491700809 388312507 /nfs/dbraw/zinc/31/25/07/388312507.db2.gz PEOYCIYQKQLJIW-VXGBXAGGSA-N 1 1 237.347 0.991 20 30 BCEDMO C#CCNC(=O)CC[N@@H+]1[C@H](C)CC[C@@H]1C ZINC000491718866 388314422 /nfs/dbraw/zinc/31/44/22/388314422.db2.gz WSDCNWJFJUQVGO-PHIMTYICSA-N 1 1 208.305 0.999 20 30 BCEDMO C#C[C@H](C)[N@@H+](C)[C@@H](C)C(=O)NC(=O)NCC ZINC000491723681 388314434 /nfs/dbraw/zinc/31/44/34/388314434.db2.gz CZFLFONJROTODW-IUCAKERBSA-N 1 1 225.292 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C#CCOCCC(=O)NCC[N@@H+]1CC[C@@H](C)C1 ZINC000755948080 585311132 /nfs/dbraw/zinc/31/11/32/585311132.db2.gz RZDLNDSFEKJYAX-GFCCVEGCSA-N 1 1 238.331 0.484 20 30 BCEDMO C=C(Cl)C[NH2+]C1(C(=O)N(C)C)CC1 ZINC000839631781 585332900 /nfs/dbraw/zinc/33/29/00/585332900.db2.gz CFXSVLJJFWTILB-UHFFFAOYSA-N 1 1 202.685 0.949 20 30 BCEDMO C#CCCNC(=O)N[C@@H]1C[N@@H+](C2CC2)C[C@@H]1C ZINC000757749355 585345198 /nfs/dbraw/zinc/34/51/98/585345198.db2.gz AMHVAQHXDIJFFU-CMPLNLGQSA-N 1 1 235.331 0.792 20 30 BCEDMO CN1CCN(N=C2CCC[N@@H+](C)CC2)CC1 ZINC000758088973 585349030 /nfs/dbraw/zinc/34/90/30/585349030.db2.gz IAISGATVAMOTOU-UHFFFAOYSA-N 1 1 224.352 0.706 20 30 BCEDMO C#CCNC(=S)N1CCC[N@H+](CC)CC1 ZINC000758218609 585352201 /nfs/dbraw/zinc/35/22/01/585352201.db2.gz ZZPDPOCLQQJNIA-UHFFFAOYSA-N 1 1 225.361 0.522 20 30 BCEDMO C#CCNC(=S)NCC[N@H+](C)C(C)C ZINC000758220354 585352271 /nfs/dbraw/zinc/35/22/71/585352271.db2.gz WOVBOFMKRLSUAY-UHFFFAOYSA-N 1 1 213.350 0.424 20 30 BCEDMO C#CCNC(=S)NC[C@H]1CCC[N@H+](C)C1 ZINC000758235933 585352641 /nfs/dbraw/zinc/35/26/41/585352641.db2.gz UYKHKQPYDKBCLK-SNVBAGLBSA-N 1 1 225.361 0.426 20 30 BCEDMO C#CCNC(=S)N[C@@H]1CC[N@@H+](CC2CC2)C1 ZINC000758236762 585352662 /nfs/dbraw/zinc/35/26/62/585352662.db2.gz ZOKIVZXAKZWIJL-LLVKDONJSA-N 1 1 237.372 0.568 20 30 BCEDMO C#CCNC(=S)NC[C@@H]1CCC[N@H+](C)C1 ZINC000758235932 585352668 /nfs/dbraw/zinc/35/26/68/585352668.db2.gz UYKHKQPYDKBCLK-JTQLQIEISA-N 1 1 225.361 0.426 20 30 BCEDMO C#CCNC(=O)C[N@H+]1CC[C@@H](OCC(C)C)C1 ZINC000759424721 585373033 /nfs/dbraw/zinc/37/30/33/585373033.db2.gz XVYKFXPQSMECEH-GFCCVEGCSA-N 1 1 238.331 0.483 20 30 BCEDMO C#CCNC(=O)C[N@@H+]1CC[C@@H](OCC(C)C)C1 ZINC000759424721 585373034 /nfs/dbraw/zinc/37/30/34/585373034.db2.gz XVYKFXPQSMECEH-GFCCVEGCSA-N 1 1 238.331 0.483 20 30 BCEDMO C=CCC[N@H+](CCCO)CC(OC)OC ZINC000759871193 585381786 /nfs/dbraw/zinc/38/17/86/585381786.db2.gz WWPGHNRXHMDKNC-UHFFFAOYSA-N 1 1 217.309 0.866 20 30 BCEDMO C#CCCCC(=O)N1CC[N@H+](C)[C@H](C)C1 ZINC000760373445 585391534 /nfs/dbraw/zinc/39/15/34/585391534.db2.gz LTEFTQVDQNFLBP-LLVKDONJSA-N 1 1 208.305 0.952 20 30 BCEDMO C#CCCCC(=O)N1CC[N@@H+](C)[C@H](C)C1 ZINC000760373445 585391535 /nfs/dbraw/zinc/39/15/35/585391535.db2.gz LTEFTQVDQNFLBP-LLVKDONJSA-N 1 1 208.305 0.952 20 30 BCEDMO C#CCC[N@@H+](CCO)CCOCC(F)(F)F ZINC000760833689 585398869 /nfs/dbraw/zinc/39/88/69/585398869.db2.gz SDFNXZMVNDCCOX-UHFFFAOYSA-N 1 1 239.237 0.883 20 30 BCEDMO C#CC[N@@H+](CC)CC[C@@H]1CCS(=O)(=O)C1 ZINC000760842284 585399228 /nfs/dbraw/zinc/39/92/28/585399228.db2.gz FUTDLJXNWIAFKB-LLVKDONJSA-N 1 1 229.345 0.766 20 30 BCEDMO C#CCOCC[N@H+](C)[C@H](C)C(=O)NC(C)(C)C ZINC000761109210 585410070 /nfs/dbraw/zinc/41/00/70/585410070.db2.gz OMQDLBBDDAKMLP-LLVKDONJSA-N 1 1 240.347 0.871 20 30 BCEDMO C#CCOCC[N@H+](C)CCOCC1CC1 ZINC000761113993 585410319 /nfs/dbraw/zinc/41/03/19/585410319.db2.gz KLGDZQZMHOJJMM-UHFFFAOYSA-N 1 1 211.305 0.995 20 30 BCEDMO COC1(C=NN2CC[NH+](C)CC2)CCOCC1 ZINC000761723978 585418401 /nfs/dbraw/zinc/41/84/01/585418401.db2.gz KSCJYQMUTIXRIH-UHFFFAOYSA-N 1 1 241.335 0.415 20 30 BCEDMO C[C@@H]1CC(=NNC(=S)NC2CC2)C[N@@H+]1C ZINC000761800514 585418872 /nfs/dbraw/zinc/41/88/72/585418872.db2.gz FWIVTAQDOWYQBS-SSDOTTSWSA-N 1 1 226.349 0.693 20 30 BCEDMO C[C@@H]1CC(=NNC(=S)NC2CC2)C[N@H+]1C ZINC000761800514 585418873 /nfs/dbraw/zinc/41/88/73/585418873.db2.gz FWIVTAQDOWYQBS-SSDOTTSWSA-N 1 1 226.349 0.693 20 30 BCEDMO C[C@@H]1CC(N=Nc2cnn(C)c2)C[N@H+]1C ZINC000761881105 585421980 /nfs/dbraw/zinc/42/19/80/585421980.db2.gz JLJMWFDKYTWAFS-MRVPVSSYSA-N 1 1 207.281 0.912 20 30 BCEDMO COCC#CC[N@@H+]1CCCC[C@@H]1C1OCCO1 ZINC000762917631 585439434 /nfs/dbraw/zinc/43/94/34/585439434.db2.gz MUOMNPZXKAAMDT-GFCCVEGCSA-N 1 1 239.315 0.864 20 30 BCEDMO COCC#CC[N@H+]1CCCC[C@@H]1C1OCCO1 ZINC000762917631 585439435 /nfs/dbraw/zinc/43/94/35/585439435.db2.gz MUOMNPZXKAAMDT-GFCCVEGCSA-N 1 1 239.315 0.864 20 30 BCEDMO C#CC[N@H+]1CCC[C@H]1C(=O)NCC[C@H](O)CC ZINC000763841684 585455001 /nfs/dbraw/zinc/45/50/01/585455001.db2.gz PPEJNNOCCZPQCS-NEPJUHHUSA-N 1 1 238.331 0.361 20 30 BCEDMO C#CC[N@@H+]1CCC[C@H]1C(=O)NCC[C@H](O)CC ZINC000763841684 585455002 /nfs/dbraw/zinc/45/50/02/585455002.db2.gz PPEJNNOCCZPQCS-NEPJUHHUSA-N 1 1 238.331 0.361 20 30 BCEDMO CC#CC(=O)N1CC[C@@H](C[NH+]2CCOCC2)C1 ZINC000764585114 585468374 /nfs/dbraw/zinc/46/83/74/585468374.db2.gz SDEPUHZXBJXBMD-LBPRGKRZSA-N 1 1 236.315 0.190 20 30 BCEDMO C#CCC[NH+]1CCN(c2cc(C#N)ncn2)CC1 ZINC000764799878 585474243 /nfs/dbraw/zinc/47/42/43/585474243.db2.gz MTHXGAPWDOGTKB-UHFFFAOYSA-N 1 1 241.298 0.494 20 30 BCEDMO C#CCCC[N@@H+]1CCN(C(C)=O)C[C@@H]1C ZINC000766905923 585511238 /nfs/dbraw/zinc/51/12/38/585511238.db2.gz NAYJXJOGEMBLIG-NSHDSACASA-N 1 1 208.305 0.952 20 30 BCEDMO C#CC(=O)N1CC[N@@H+](CCOC)[C@@H](CCC)C1 ZINC000767123241 585514371 /nfs/dbraw/zinc/51/43/71/585514371.db2.gz NCOZKMGPSOWQCN-LBPRGKRZSA-N 1 1 238.331 0.579 20 30 BCEDMO C=C(C)[C@H](CO)[NH+]1CCC(c2nc[nH]n2)CC1 ZINC000767120491 585514446 /nfs/dbraw/zinc/51/44/46/585514446.db2.gz SPFBSIRMQVGDIS-NSHDSACASA-N 1 1 236.319 0.921 20 30 BCEDMO C=C(C)CNC(=S)NCC[N@@H+](CC)CCO ZINC000768790514 585543682 /nfs/dbraw/zinc/54/36/82/585543682.db2.gz YSZURFLTWMJYKL-UHFFFAOYSA-N 1 1 245.392 0.341 20 30 BCEDMO C#CCNC(=O)C[NH2+][C@H](CCO)c1ccco1 ZINC000769219990 585551020 /nfs/dbraw/zinc/55/10/20/585551020.db2.gz GIFVCAKEELDWCY-SNVBAGLBSA-N 1 1 236.271 0.042 20 30 BCEDMO C#CCCCN1CC[N@@H+](CCCC#C)CC(O)C1 ZINC000769923829 585566471 /nfs/dbraw/zinc/56/64/71/585566471.db2.gz QOEDWMCQCORZSG-UHFFFAOYSA-N 1 1 248.370 0.792 20 30 BCEDMO C#C[C@@H](C)[N@@H+](C)CCCCS(C)(=O)=O ZINC000769962233 585567632 /nfs/dbraw/zinc/56/76/32/585567632.db2.gz CXVSKBZVSWIINC-SNVBAGLBSA-N 1 1 217.334 0.765 20 30 BCEDMO C#C[C@H](C)[N@@H+](C)CC[C@H]1CCS(=O)(=O)C1 ZINC000769961751 585567677 /nfs/dbraw/zinc/56/76/77/585567677.db2.gz NCXAERNEXOQIEU-QWRGUYRKSA-N 1 1 229.345 0.765 20 30 BCEDMO C#CCC[N@@H+]1CCCC[C@@H](S(C)(=O)=O)C1 ZINC000770001443 585569013 /nfs/dbraw/zinc/56/90/13/585569013.db2.gz MDIURDNPMDETHD-LLVKDONJSA-N 1 1 229.345 0.909 20 30 BCEDMO C#CCOCCC(=O)N1CC[N@H+](C)[C@H](C)[C@@H]1C ZINC000771406224 585594189 /nfs/dbraw/zinc/59/41/89/585594189.db2.gz TVXMWQXAHGPFDG-NEPJUHHUSA-N 1 1 238.331 0.577 20 30 BCEDMO C#CCCC[N@@H+]1CC[C@@H](S(=O)(=O)NCC)C1 ZINC000771468171 585595190 /nfs/dbraw/zinc/59/51/90/585595190.db2.gz ZGLJHUBSVVFNBY-LLVKDONJSA-N 1 1 244.360 0.413 20 30 BCEDMO C[C@H]1CC(=NOCC(N)=O)C[N@H+]1C1CC1 ZINC000771571490 585596593 /nfs/dbraw/zinc/59/65/93/585596593.db2.gz BFOIVIMTCJUAMI-ZETCQYMHSA-N 1 1 211.265 0.101 20 30 BCEDMO CN(C)c1ccc(C=[NH+]OCC(N)=O)cc1F ZINC000771571377 585596700 /nfs/dbraw/zinc/59/67/00/585596700.db2.gz USQKSPUDRKJZGE-UHFFFAOYSA-N 1 1 239.250 0.728 20 30 BCEDMO C=CC[N@@H+](CC(=O)N1CCO[C@H](C)C1)C1CC1 ZINC000772380183 585613707 /nfs/dbraw/zinc/61/37/07/585613707.db2.gz DKHUSYXRFZHCBC-LLVKDONJSA-N 1 1 238.331 0.884 20 30 BCEDMO C=CC[N@H+](CC(=O)N1CCO[C@H](C)C1)C1CC1 ZINC000772380183 585613708 /nfs/dbraw/zinc/61/37/08/585613708.db2.gz DKHUSYXRFZHCBC-LLVKDONJSA-N 1 1 238.331 0.884 20 30 BCEDMO C#C[C@@H](C)NC(=O)N[C@H]1CC[N@H+](C2CC2)C1 ZINC000773590704 585640896 /nfs/dbraw/zinc/64/08/96/585640896.db2.gz JZXJGUZBQFTXRC-ZJUUUORDSA-N 1 1 221.304 0.544 20 30 BCEDMO C#C[C@H](C)NC(=O)N[C@@H]1CC[N@@H+](CC2CC2)C1 ZINC000773596287 585641433 /nfs/dbraw/zinc/64/14/33/585641433.db2.gz ADJGIHPWVRHMCU-CMPLNLGQSA-N 1 1 235.331 0.792 20 30 BCEDMO CON=CC(=O)N[C@@H]1CC[N@H+]2CCCC[C@H]12 ZINC000773807051 585644318 /nfs/dbraw/zinc/64/43/18/585644318.db2.gz FRSOOMRCLQCDDQ-NXEZZACHSA-N 1 1 225.292 0.362 20 30 BCEDMO CON=CC(=O)N[C@@H]1C[C@H](C)[N@H+](C2CC2)C1 ZINC000774039091 585648740 /nfs/dbraw/zinc/64/87/40/585648740.db2.gz FRUFOOOOJUZVQG-DTWKUNHWSA-N 1 1 225.292 0.360 20 30 BCEDMO C#CCOCC[N@H+](C)[C@@H](C)CN1CCOCC1 ZINC000774763063 585665500 /nfs/dbraw/zinc/66/55/00/585665500.db2.gz VRYHJBFQKKQDLM-ZDUSSCGKSA-N 1 1 240.347 0.289 20 30 BCEDMO C#C[C@H](C)NC(=O)C[N@@H+](C)[C@@H]1CCSC1 ZINC000775384847 585677042 /nfs/dbraw/zinc/67/70/42/585677042.db2.gz QLLLWDQMFNAOEM-VHSXEESVSA-N 1 1 226.345 0.562 20 30 BCEDMO C#C[C@H]([NH2+]CC(=O)NC(C)(C)C)[C@H]1CCCO1 ZINC000775789757 585684694 /nfs/dbraw/zinc/68/46/94/585684694.db2.gz DINYSQCLFQIGDK-WDEREUQCSA-N 1 1 238.331 0.672 20 30 BCEDMO C=CCNC(=S)N1CC[N@H+](CCO)[C@H](C)C1 ZINC000777496454 585713915 /nfs/dbraw/zinc/71/39/15/585713915.db2.gz SIULAXRBFZOICL-SNVBAGLBSA-N 1 1 243.376 0.045 20 30 BCEDMO C=CCNC(=S)N1CC[N@@H+](CCO)[C@H](C)C1 ZINC000777496454 585713916 /nfs/dbraw/zinc/71/39/16/585713916.db2.gz SIULAXRBFZOICL-SNVBAGLBSA-N 1 1 243.376 0.045 20 30 BCEDMO C[C@@H]1CNC(NN=C2CCN3CCC[C@@H]23)=[NH+]1 ZINC000779792203 585763825 /nfs/dbraw/zinc/76/38/25/585763825.db2.gz QAFVCJHFEOQNBY-SCZZXKLOSA-N 1 1 221.308 0.148 20 30 BCEDMO C[C@H]1C[NH+]=C(NN=Cc2ccc([N+](=O)[O-])o2)N1 ZINC000779793356 585764160 /nfs/dbraw/zinc/76/41/60/585764160.db2.gz ZVAAREJADRPOTL-LURJTMIESA-N 1 1 237.219 0.459 20 30 BCEDMO C[C@@H]1C[NH+]=C(NN=Cc2ccc([N+](=O)[O-])cc2)N1 ZINC000779799314 585764717 /nfs/dbraw/zinc/76/47/17/585764717.db2.gz JZQAQCSTERNGLV-MRVPVSSYSA-N 1 1 247.258 0.866 20 30 BCEDMO C(=NNc1cc[nH+]cc1)c1cnc2ncccn12 ZINC000779808482 585765899 /nfs/dbraw/zinc/76/58/99/585765899.db2.gz ANIHLHFDRUQFSP-UHFFFAOYSA-N 1 1 238.254 0.992 20 30 BCEDMO Cn1ncc(Cl)c1C=NN1CC[NH+](C)CC1 ZINC000780186067 585773370 /nfs/dbraw/zinc/77/33/70/585773370.db2.gz DAKNCSXQOHFABB-UHFFFAOYSA-N 1 1 241.726 0.655 20 30 BCEDMO C[C@@H]1CC(=NN[C@H]2CCCOC2)C[N@@H+]1C ZINC000780260239 585775738 /nfs/dbraw/zinc/77/57/38/585775738.db2.gz CMNHWQMMHCAUAQ-ZJUUUORDSA-N 1 1 211.309 0.835 20 30 BCEDMO C[C@@H]1CC(=NN[C@H]2CCCOC2)C[N@H+]1C ZINC000780260239 585775739 /nfs/dbraw/zinc/77/57/39/585775739.db2.gz CMNHWQMMHCAUAQ-ZJUUUORDSA-N 1 1 211.309 0.835 20 30 BCEDMO C[C@@H]1C[N@H+](C)CC1=NN[C@H]1CCCOC1 ZINC000780262756 585775873 /nfs/dbraw/zinc/77/58/73/585775873.db2.gz UDLSKDMUYFCUAT-ZJUUUORDSA-N 1 1 211.309 0.693 20 30 BCEDMO C[C@@H]1C[N@@H+](C)CC1=NN[C@H]1CCCOC1 ZINC000780262756 585775874 /nfs/dbraw/zinc/77/58/74/585775874.db2.gz UDLSKDMUYFCUAT-ZJUUUORDSA-N 1 1 211.309 0.693 20 30 BCEDMO C#CCCN1CC[N@H+](CC(C)(C)O)C[C@H]1C ZINC000781942359 585805618 /nfs/dbraw/zinc/80/56/18/585805618.db2.gz AECCTTGTUBPLFN-GFCCVEGCSA-N 1 1 224.348 0.787 20 30 BCEDMO C=CCNC(=S)N1C[C@@H]2C[N@@H+](C)C[C@@H]2C1 ZINC000782402336 585817553 /nfs/dbraw/zinc/81/75/53/585817553.db2.gz USMCMWIKMDWSCU-AOOOYVTPSA-N 1 1 225.361 0.540 20 30 BCEDMO N#CCSCCC[N@@H+]1C[C@H]2C[C@@]2(CO)C1 ZINC000782609379 585822006 /nfs/dbraw/zinc/82/20/06/585822006.db2.gz OKRXZWSVNUTYHQ-MNOVXSKESA-N 1 1 226.345 0.947 20 30 BCEDMO CO[C@H]1CCC[N@@H+](CC(=O)NCCC#N)CC1 ZINC000783018781 585827085 /nfs/dbraw/zinc/82/70/85/585827085.db2.gz QQDTUJUSDWXLBS-NSHDSACASA-N 1 1 239.319 0.517 20 30 BCEDMO C#CCNC(=O)C[N@@H+]1CCCC[C@@H]1C=C ZINC000785997707 585884727 /nfs/dbraw/zinc/88/47/27/585884727.db2.gz QUSADBBCEYLUQL-NSHDSACASA-N 1 1 206.289 0.776 20 30 BCEDMO C=C[C@@H]1CCCC[N@@H+]1CCS(N)(=O)=O ZINC000785998235 585885026 /nfs/dbraw/zinc/88/50/26/585885026.db2.gz AECHNUVQUNHSSK-SECBINFHSA-N 1 1 218.322 0.315 20 30 BCEDMO C=CC[N@@H+](CN1C[C@@H](OC)CC1=O)C1CC1 ZINC000787225372 585903560 /nfs/dbraw/zinc/90/35/60/585903560.db2.gz FERONVGGEPQHEL-NSHDSACASA-N 1 1 224.304 0.842 20 30 BCEDMO C=CC[N@H+](CN1C[C@@H](OC)CC1=O)C1CC1 ZINC000787225372 585903561 /nfs/dbraw/zinc/90/35/61/585903561.db2.gz FERONVGGEPQHEL-NSHDSACASA-N 1 1 224.304 0.842 20 30 BCEDMO N#CC1(C[C@H](O)C[N@@H+]2C[C@H]3C[C@@]3(CO)C2)CC1 ZINC000859269852 589026624 /nfs/dbraw/zinc/02/66/24/589026624.db2.gz HUCGWEQQAXLTBT-MDZLAQPJSA-N 1 1 236.315 0.355 20 30 BCEDMO C#CC[N@H+]1CCC[C@H]1C(=O)N[C@@H]1[C@@H]2CCC[C@@H]21 ZINC000787719980 585914603 /nfs/dbraw/zinc/91/46/03/585914603.db2.gz JKGATTXAAVDXRT-RNJOBUHISA-N 1 1 232.327 0.999 20 30 BCEDMO C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@@H]1[C@@H]2CCC[C@@H]21 ZINC000787719980 585914604 /nfs/dbraw/zinc/91/46/04/585914604.db2.gz JKGATTXAAVDXRT-RNJOBUHISA-N 1 1 232.327 0.999 20 30 BCEDMO C=CCNC(=O)COC(=O)[C@H](C(C)C)[NH+](C)C ZINC000787961399 585917816 /nfs/dbraw/zinc/91/78/16/585917816.db2.gz LBIAOMDFIVCUHF-NSHDSACASA-N 1 1 242.319 0.418 20 30 BCEDMO C1C[C@H]2C(N=N[C@@H]3CCOC3)CC[N@H+]2C1 ZINC000788447592 585924001 /nfs/dbraw/zinc/92/40/01/585924001.db2.gz OKNIQXWCOXMRNG-KOLCDFICSA-N 1 1 209.293 0.589 20 30 BCEDMO C#CC[NH+]1CCC(C(=O)Nc2c[nH]nn2)CC1 ZINC000789926449 585953455 /nfs/dbraw/zinc/95/34/55/585953455.db2.gz HWCOPZCASWTSEY-UHFFFAOYSA-N 1 1 233.275 0.088 20 30 BCEDMO C=C(CO)C(=O)N1CC[C@H]2CC[C@@H](C1)[N@H+]2C ZINC000791375684 585979577 /nfs/dbraw/zinc/97/95/77/585979577.db2.gz QPKRYJZUHLSIOG-MNOVXSKESA-N 1 1 224.304 0.230 20 30 BCEDMO C#CC[N@@H+](C)CC[C@@H]1CCS(=O)(=O)C1 ZINC000792302152 585999369 /nfs/dbraw/zinc/99/93/69/585999369.db2.gz NYMFKUAYTUPTNM-SNVBAGLBSA-N 1 1 215.318 0.376 20 30 BCEDMO C#CCNC(=O)C[N@H+]1CCC[C@@H]1[C@@H]1CCCO1 ZINC000792926604 586006877 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0.855 20 30 BCEDMO C#CC1CCN(C(=O)[C@@H]2CCC[N@@H+]2C)CC1 ZINC000844045187 588157817 /nfs/dbraw/zinc/15/78/17/588157817.db2.gz CGKHKNUJESMKIG-LBPRGKRZSA-N 1 1 220.316 0.952 20 30 BCEDMO COC(=O)CN1CC[NH+]([C@@H](C)CCC#N)CC1 ZINC000844322989 588184242 /nfs/dbraw/zinc/18/42/42/588184242.db2.gz RWCLPDRERDSPMD-NSHDSACASA-N 1 1 239.319 0.469 20 30 BCEDMO C#CCNC(=O)CC[N@H+](CC)[C@@H]1CCCOC1 ZINC000844401409 588190098 /nfs/dbraw/zinc/19/00/98/588190098.db2.gz KXEVVSDRXRBJAK-GFCCVEGCSA-N 1 1 238.331 0.627 20 30 BCEDMO N#CCNC(=O)C[N@H+]1CCC[C@@]2(CC2(F)F)C1 ZINC000844434764 588192817 /nfs/dbraw/zinc/19/28/17/588192817.db2.gz BHOSCHVIRKLJGN-SNVBAGLBSA-N 1 1 243.257 0.747 20 30 BCEDMO N#CCNC(=O)C[N@@H+]1CCC[C@@]2(CC2(F)F)C1 ZINC000844434764 588192819 /nfs/dbraw/zinc/19/28/19/588192819.db2.gz BHOSCHVIRKLJGN-SNVBAGLBSA-N 1 1 243.257 0.747 20 30 BCEDMO C[C@@H](C#N)OCC[N@@H+](C)[C@@H](C)CCO ZINC000844448603 588195046 /nfs/dbraw/zinc/19/50/46/588195046.db2.gz GIPPKVYQNGIDOC-UWVGGRQHSA-N 1 1 200.282 0.618 20 30 BCEDMO C=CCNC(=O)C[N@H+]1C[C@H]2[C@@H](C1)C2(F)F ZINC000844449065 588195073 /nfs/dbraw/zinc/19/50/73/588195073.db2.gz CONIRHVZGUITSE-OCAPTIKFSA-N 1 1 216.231 0.486 20 30 BCEDMO C=CCNC(=O)C[N@@H+]1C[C@H]2[C@@H](C1)C2(F)F ZINC000844449065 588195075 /nfs/dbraw/zinc/19/50/75/588195075.db2.gz CONIRHVZGUITSE-OCAPTIKFSA-N 1 1 216.231 0.486 20 30 BCEDMO COCC#CC[N@@H+]1C[C@H]2[C@@H](C1)C2(F)F ZINC000844459269 588196509 /nfs/dbraw/zinc/19/65/09/588196509.db2.gz RPRRLGUEYVSYEG-DTORHVGOSA-N 1 1 201.216 0.833 20 30 BCEDMO COCC#CC[N@H+]1C[C@H]2[C@@H](C1)C2(F)F ZINC000844459269 588196510 /nfs/dbraw/zinc/19/65/10/588196510.db2.gz RPRRLGUEYVSYEG-DTORHVGOSA-N 1 1 201.216 0.833 20 30 BCEDMO C#CCNC(=O)[C@@H](C)[N@H+]1CC[C@@]2(CC2(F)F)C1 ZINC000844470838 588198011 /nfs/dbraw/zinc/19/80/11/588198011.db2.gz LZNCZDGUKZTZMT-MWLCHTKSSA-N 1 1 242.269 0.855 20 30 BCEDMO C#CCNC(=O)[C@@H](C)[N@H+]1CC[C@]2(CC2(F)F)C1 ZINC000844470836 588198274 /nfs/dbraw/zinc/19/82/74/588198274.db2.gz LZNCZDGUKZTZMT-KOLCDFICSA-N 1 1 242.269 0.855 20 30 BCEDMO C[C@H]1OCC(=NN2CC[NH+](C)CC2)[C@@H]1C ZINC000844565626 588203011 /nfs/dbraw/zinc/20/30/11/588203011.db2.gz ZUKLYYUQLDIPNN-NXEZZACHSA-N 1 1 211.309 0.645 20 30 BCEDMO CCCC(N)=[NH+]OCC(=O)NC(C)(C)C ZINC000105605597 588216086 /nfs/dbraw/zinc/21/60/86/588216086.db2.gz OQKYXSMSMPQNQA-UHFFFAOYSA-N 1 1 215.297 0.990 20 30 BCEDMO C=C(C)CONC(=O)N1CCC[N@H+](C)CC1 ZINC000845589147 588234216 /nfs/dbraw/zinc/23/42/16/588234216.db2.gz ARKKUTVINJBHDR-UHFFFAOYSA-N 1 1 227.308 0.841 20 30 BCEDMO C=C[C@H](C)ONC(=O)NCC[N@@H+](CC)CCO ZINC000845622908 588237607 /nfs/dbraw/zinc/23/76/07/588237607.db2.gz FGDCDKJDUBFCNX-JTQLQIEISA-N 1 1 245.323 0.106 20 30 BCEDMO C=C[C@H](C)ONC(=O)N1CC[NH+](C)CC1 ZINC000845638252 588239288 /nfs/dbraw/zinc/23/92/88/588239288.db2.gz DROHJEFCPBPFCO-VIFPVBQESA-N 1 1 213.281 0.450 20 30 BCEDMO C=C[C@@H](C)ONC(=O)NC[C@@H]1CCC[N@H+]1C ZINC000845642176 588239513 /nfs/dbraw/zinc/23/95/13/588239513.db2.gz OEOKTOMMUCDFRQ-ZJUUUORDSA-N 1 1 227.308 0.886 20 30 BCEDMO C=C[C@H](C)ONC(=O)NC[C@@H]1CCC[N@H+]1C ZINC000845642172 588239653 /nfs/dbraw/zinc/23/96/53/588239653.db2.gz OEOKTOMMUCDFRQ-UWVGGRQHSA-N 1 1 227.308 0.886 20 30 BCEDMO C#CC[N@H+](C)CCCNC(=O)/C=C(\C)COC ZINC000846227782 588260087 /nfs/dbraw/zinc/26/00/87/588260087.db2.gz IDRUGESVRDWFNK-ZRDIBKRKSA-N 1 1 238.331 0.650 20 30 BCEDMO C#C[C@@H](C)[N@H+](C)C[C@@H]1CN(CC)C(=O)O1 ZINC000846880081 588295085 /nfs/dbraw/zinc/29/50/85/588295085.db2.gz SNQUEASAZRAHMN-NXEZZACHSA-N 1 1 210.277 0.781 20 30 BCEDMO C[C@H](C#N)OCC[N@@H+](C)[C@H]1CCC(=O)N(C)C1 ZINC000846921179 588296704 /nfs/dbraw/zinc/29/67/04/588296704.db2.gz OGEHIVBMIXHILD-MNOVXSKESA-N 1 1 239.319 0.468 20 30 BCEDMO C[C@H](C#N)OCC[N@@H+](C)[C@@H]1CCC(=O)N(C)C1 ZINC000846921178 588296856 /nfs/dbraw/zinc/29/68/56/588296856.db2.gz OGEHIVBMIXHILD-GHMZBOCLSA-N 1 1 239.319 0.468 20 30 BCEDMO CC#CC[N@@H+](C)C[C@@H]1CN(CC)C(=O)O1 ZINC000846925769 588297029 /nfs/dbraw/zinc/29/70/29/588297029.db2.gz FJPFBKNTQZGVKA-SNVBAGLBSA-N 1 1 210.277 0.782 20 30 BCEDMO CC#CC[N@H+](C)C[C@@H]1CN(CC)C(=O)O1 ZINC000846925769 588297030 /nfs/dbraw/zinc/29/70/30/588297030.db2.gz FJPFBKNTQZGVKA-SNVBAGLBSA-N 1 1 210.277 0.782 20 30 BCEDMO CC#CC[N@@H+](C)C[C@H]1CN(CC)C(=O)O1 ZINC000846925768 588297181 /nfs/dbraw/zinc/29/71/81/588297181.db2.gz FJPFBKNTQZGVKA-JTQLQIEISA-N 1 1 210.277 0.782 20 30 BCEDMO CC#CC[N@H+](C)C[C@H]1CN(CC)C(=O)O1 ZINC000846925768 588297182 /nfs/dbraw/zinc/29/71/82/588297182.db2.gz FJPFBKNTQZGVKA-JTQLQIEISA-N 1 1 210.277 0.782 20 30 BCEDMO CON1CC[NH+](CCOCCC#N)CC1 ZINC000846971593 588299209 /nfs/dbraw/zinc/29/92/09/588299209.db2.gz LNLKJJRJCLKUJP-UHFFFAOYSA-N 1 1 213.281 0.096 20 30 BCEDMO C#C[C@H]1CCC[N@H+](C[C@@H]2CCS(=O)(=O)C2)C1 ZINC000847019371 588301874 /nfs/dbraw/zinc/30/18/74/588301874.db2.gz PJXUZLPURAHROS-RYUDHWBXSA-N 1 1 241.356 0.766 20 30 BCEDMO C#C[C@@H]1CCC[N@H+](CC(=O)N(C)OC)C1 ZINC000847021088 588302780 /nfs/dbraw/zinc/30/27/80/588302780.db2.gz IUUFDCHNLUDBHZ-SNVBAGLBSA-N 1 1 210.277 0.351 20 30 BCEDMO C#C[C@@H]1CCC[N@H+](CC(=O)NC2CC2)C1 ZINC000847024971 588303747 /nfs/dbraw/zinc/30/37/47/588303747.db2.gz AWGCUHZGNVQBIF-SNVBAGLBSA-N 1 1 206.289 0.610 20 30 BCEDMO C#C[C@@H]1CCC[N@@H+](CCS(=O)(=O)CC)C1 ZINC000847025607 588303817 /nfs/dbraw/zinc/30/38/17/588303817.db2.gz NXYQIJKRTXHMOA-LLVKDONJSA-N 1 1 229.345 0.766 20 30 BCEDMO C#C[C@@H]1CCC[N@H+](CCS(=O)(=O)CC)C1 ZINC000847025607 588303818 /nfs/dbraw/zinc/30/38/18/588303818.db2.gz NXYQIJKRTXHMOA-LLVKDONJSA-N 1 1 229.345 0.766 20 30 BCEDMO C#C[C@@H]1CCC[N@@H+](CC(=O)NC(=O)NC2CC2)C1 ZINC000847026223 588304010 /nfs/dbraw/zinc/30/40/10/588304010.db2.gz DTEBQHLWSMTUDG-SNVBAGLBSA-N 1 1 249.314 0.320 20 30 BCEDMO C#C[C@@H]1CCC[N@H+](CC(=O)NC(=O)NC2CC2)C1 ZINC000847026223 588304011 /nfs/dbraw/zinc/30/40/11/588304011.db2.gz DTEBQHLWSMTUDG-SNVBAGLBSA-N 1 1 249.314 0.320 20 30 BCEDMO C#C[C@@H]1CCC[N@H+]([C@@H](C)C(=O)NC2CC2)C1 ZINC000847029169 588304146 /nfs/dbraw/zinc/30/41/46/588304146.db2.gz LLUMHBBLMCVTHH-WDEREUQCSA-N 1 1 220.316 0.999 20 30 BCEDMO C#C[C@H]1CCC[N@H+](CC(=O)NCC=C)C1 ZINC000847028752 588304266 /nfs/dbraw/zinc/30/42/66/588304266.db2.gz KOVWBNYATDDHHW-NSHDSACASA-N 1 1 206.289 0.634 20 30 BCEDMO C#CCOCCNC(=O)C[N@@H+]1CC[C@H](C)C1 ZINC000847718808 588327272 /nfs/dbraw/zinc/32/72/72/588327272.db2.gz AQTSNOUUEFXYDA-NSHDSACASA-N 1 1 224.304 0.094 20 30 BCEDMO C#CCO[C@@H](C)C(=O)OCC[C@@H]1CC[N@@H+](C)C1 ZINC000847820921 588333980 /nfs/dbraw/zinc/33/39/80/588333980.db2.gz WHJQXEULSXJWOS-RYUDHWBXSA-N 1 1 239.315 0.910 20 30 BCEDMO C#CCOCCC(=O)OCC[C@H]1CC[N@H+](C)C1 ZINC000847822540 588334010 /nfs/dbraw/zinc/33/40/10/588334010.db2.gz DGODRHRYEWYDJR-GFCCVEGCSA-N 1 1 239.315 0.911 20 30 BCEDMO C#CCC[C@@H](O)CNC(=O)C[N@@H+]1CC[C@@H](C)C1 ZINC000848035069 588348775 /nfs/dbraw/zinc/34/87/75/588348775.db2.gz KORKOZQGGFLTTF-VXGBXAGGSA-N 1 1 238.331 0.219 20 30 BCEDMO C#CCC[C@H](O)CNC(=O)C[N@@H+]1CC[C@@H](C)C1 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20 30 BCEDMO C=CC[C@@H](C)[N@H+]1CCO[C@@H](CNC(C)=O)C1 ZINC000878112794 590497365 /nfs/dbraw/zinc/49/73/65/590497365.db2.gz OKYGKZPUEAAWHP-PWSUYJOCSA-N 1 1 226.320 0.788 20 30 BCEDMO C#CCCCCC[N@@H+]1C[C@H](O)C[C@H](O)C1 ZINC000878155750 590508911 /nfs/dbraw/zinc/50/89/11/590508911.db2.gz LFCFKMFUOKSYCC-TXEJJXNPSA-N 1 1 211.305 0.608 20 30 BCEDMO C=CC[C@@H](C(=O)OC)[N@H+](C)C[C@H](C)C(=O)NC ZINC000878161778 590510428 /nfs/dbraw/zinc/51/04/28/590510428.db2.gz CBUPPBAOEGWLSG-UWVGGRQHSA-N 1 1 242.319 0.418 20 30 BCEDMO N#CCC1(C[N@@H+]2CCN3C(=O)OC[C@@H]3C2)CC1 ZINC000878195069 590522197 /nfs/dbraw/zinc/52/21/97/590522197.db2.gz MZMBFZRSYPHLSP-JTQLQIEISA-N 1 1 235.287 0.817 20 30 BCEDMO N#CCC1(C[N@H+]2CCN3C(=O)OC[C@@H]3C2)CC1 ZINC000878195069 590522198 /nfs/dbraw/zinc/52/21/98/590522198.db2.gz MZMBFZRSYPHLSP-JTQLQIEISA-N 1 1 235.287 0.817 20 30 BCEDMO C=CC[C@@H](C)[N@@H+]1CCC[C@H]1CS(=O)(=O)NC ZINC000878264038 590531620 /nfs/dbraw/zinc/53/16/20/590531620.db2.gz AGVSLWJZUYCTHO-MNOVXSKESA-N 1 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/nfs/dbraw/zinc/71/78/26/590717826.db2.gz CJPRMHNIZQYBPJ-UHFFFAOYSA-N 1 1 228.295 0.706 20 30 BCEDMO C#CCNC(=O)CC[N@H+](C)[C@@H]1CCC[C@H]1C#N ZINC000879308810 590734375 /nfs/dbraw/zinc/73/43/75/590734375.db2.gz IAZGWTDUHPQNBZ-NWDGAFQWSA-N 1 1 233.315 0.750 20 30 BCEDMO CC#CC[N@@H+]1CCCC[C@H]1CNC(=O)NC ZINC000879337881 590751505 /nfs/dbraw/zinc/75/15/05/590751505.db2.gz YQUVPNFCPUVLRT-NSHDSACASA-N 1 1 223.320 0.793 20 30 BCEDMO C=CC[N@@H+]1CC[C@@]2(CC(C(=O)OC)=NO2)C1 ZINC000879479177 590777753 /nfs/dbraw/zinc/77/77/53/590777753.db2.gz GDYMFMVBVIWUMG-LLVKDONJSA-N 1 1 224.260 0.566 20 30 BCEDMO C=CCCC[N@@H+]1C[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1 ZINC000879531977 590794943 /nfs/dbraw/zinc/79/49/43/590794943.db2.gz OJKZFMMOOZWZKP-AOOOYVTPSA-N 1 1 222.288 0.499 20 30 BCEDMO N#CCNC(=O)C[N@H+]1CC[C@@H]2CSC[C@@H]2C1 ZINC000879556685 590796486 /nfs/dbraw/zinc/79/64/86/590796486.db2.gz GDJMGEQWWQZCED-ZJUUUORDSA-N 1 1 239.344 0.311 20 30 BCEDMO C=CCNC(=O)CN1CC[C@@H]2[C@H](CC[N@@H+]2C)C1 ZINC000879572377 590811405 /nfs/dbraw/zinc/81/14/05/590811405.db2.gz PODYNTMEKSJGIY-VXGBXAGGSA-N 1 1 237.347 0.315 20 30 BCEDMO C=C(C)[C@H](CO)N1CC[C@H]2[C@@H](CC[N@@H+]2C)C1 ZINC000879577895 590812775 /nfs/dbraw/zinc/81/27/75/590812775.db2.gz NSDLAIYTTUWWFA-AVGNSLFASA-N 1 1 224.348 0.949 20 30 BCEDMO N#CCCN1CC[NH+](CCC(=O)C2CC2)CC1 ZINC000879599059 590826684 /nfs/dbraw/zinc/82/66/84/590826684.db2.gz ILXXWKCLFFNHPA-UHFFFAOYSA-N 1 1 235.331 0.887 20 30 BCEDMO C=CC[N@@H+]1CC[C@H]2CS(=O)(=O)C[C@@H]2C1 ZINC000879928480 590890820 /nfs/dbraw/zinc/89/08/20/590890820.db2.gz FFKQYMVGAIDTHD-UWVGGRQHSA-N 1 1 215.318 0.539 20 30 BCEDMO C=CC[N@H+]1CC[C@H]2CS(=O)(=O)C[C@@H]2C1 ZINC000879928480 590890823 /nfs/dbraw/zinc/89/08/23/590890823.db2.gz FFKQYMVGAIDTHD-UWVGGRQHSA-N 1 1 215.318 0.539 20 30 BCEDMO C=CC[N@@H+]1CCC[C@H]2OCCNC(=O)[C@@H]21 ZINC000879722527 590854582 /nfs/dbraw/zinc/85/45/82/590854582.db2.gz OBEFRFYUACHAFW-NXEZZACHSA-N 1 1 210.277 0.152 20 30 BCEDMO C=CC[N@H+]1CCC[C@H]2OCCNC(=O)[C@@H]21 ZINC000879722527 590854584 /nfs/dbraw/zinc/85/45/84/590854584.db2.gz OBEFRFYUACHAFW-NXEZZACHSA-N 1 1 210.277 0.152 20 30 BCEDMO CC#CCC[N@@H+]1CCC[C@H]2OCCNC(=O)[C@H]21 ZINC000879721578 590854653 /nfs/dbraw/zinc/85/46/53/590854653.db2.gz MJGQMZMUXQDEPL-NEPJUHHUSA-N 1 1 236.315 0.379 20 30 BCEDMO CC#CCC[N@H+]1CCC[C@H]2OCCNC(=O)[C@H]21 ZINC000879721578 590854656 /nfs/dbraw/zinc/85/46/56/590854656.db2.gz MJGQMZMUXQDEPL-NEPJUHHUSA-N 1 1 236.315 0.379 20 30 BCEDMO C=C(CC)C[N@@H+]1CCC[C@@H]2OCCNC(=O)[C@H]21 ZINC000879722826 590854701 /nfs/dbraw/zinc/85/47/01/590854701.db2.gz YGUHUWWPMPOKEY-RYUDHWBXSA-N 1 1 238.331 0.932 20 30 BCEDMO C=C(CC)C[N@H+]1CCC[C@@H]2OCCNC(=O)[C@H]21 ZINC000879722826 590854703 /nfs/dbraw/zinc/85/47/03/590854703.db2.gz YGUHUWWPMPOKEY-RYUDHWBXSA-N 1 1 238.331 0.932 20 30 BCEDMO C=CCC[N@H+]1CCC[C@H]2OCCNC(=O)[C@@H]21 ZINC000879720158 590854954 /nfs/dbraw/zinc/85/49/54/590854954.db2.gz WYAMJHDZSYBYSR-GHMZBOCLSA-N 1 1 224.304 0.542 20 30 BCEDMO C=CCC[N@H+]1CCC[C@@H]2OCCNC(=O)[C@@H]21 ZINC000879720161 590855108 /nfs/dbraw/zinc/85/51/08/590855108.db2.gz WYAMJHDZSYBYSR-WDEREUQCSA-N 1 1 224.304 0.542 20 30 BCEDMO C=CCCC[N@H+]1CCC[C@H]2OCCNC(=O)[C@@H]21 ZINC000879719864 590855654 /nfs/dbraw/zinc/85/56/54/590855654.db2.gz VBRHYESYNJIIID-VXGBXAGGSA-N 1 1 238.331 0.932 20 30 BCEDMO C=C(C)C[N@@H+]1CC[C@@H]2CS(=O)(=O)C[C@@H]2C1 ZINC000879931976 590892002 /nfs/dbraw/zinc/89/20/02/590892002.db2.gz VEGWEUNCRZMMTC-MNOVXSKESA-N 1 1 229.345 0.929 20 30 BCEDMO C=C(C)C[N@H+]1CC[C@@H]2CS(=O)(=O)C[C@@H]2C1 ZINC000879931976 590892004 /nfs/dbraw/zinc/89/20/04/590892004.db2.gz VEGWEUNCRZMMTC-MNOVXSKESA-N 1 1 229.345 0.929 20 30 BCEDMO CC#CCC[N@@H+]1CC[C@H]2CS(=O)(=O)C[C@H]2C1 ZINC000879941575 590893460 /nfs/dbraw/zinc/89/34/60/590893460.db2.gz ZJOGAMZKDCGOAJ-NWDGAFQWSA-N 1 1 241.356 0.766 20 30 BCEDMO CC#CCC[N@H+]1CC[C@H]2CS(=O)(=O)C[C@H]2C1 ZINC000879941575 590893462 /nfs/dbraw/zinc/89/34/62/590893462.db2.gz ZJOGAMZKDCGOAJ-NWDGAFQWSA-N 1 1 241.356 0.766 20 30 BCEDMO CC#CCN1C[C@@H]2CCC[N@H+]2C[C@@H]1CO ZINC000880069710 590917269 /nfs/dbraw/zinc/91/72/69/590917269.db2.gz VTOKWIMIDVEPAI-NWDGAFQWSA-N 1 1 208.305 0.151 20 30 BCEDMO C=CCNC(=O)CN1CC[C@@H]2[C@@H]1CCC[N@@H+]2C ZINC000880132934 590933874 /nfs/dbraw/zinc/93/38/74/590933874.db2.gz REDXBDRTERXFHV-NEPJUHHUSA-N 1 1 237.347 0.457 20 30 BCEDMO C=CCNC(=O)C[N@H+]1CC[C@@H]2[C@@H]1CCCN2C ZINC000880132934 590933877 /nfs/dbraw/zinc/93/38/77/590933877.db2.gz REDXBDRTERXFHV-NEPJUHHUSA-N 1 1 237.347 0.457 20 30 BCEDMO C=CCNC(=O)C[N@@H+]1CC[C@@H]2[C@@H]1CCCN2C ZINC000880132934 590933880 /nfs/dbraw/zinc/93/38/80/590933880.db2.gz REDXBDRTERXFHV-NEPJUHHUSA-N 1 1 237.347 0.457 20 30 BCEDMO C#CCNC(=O)CC[N@@H+]1CC[C@@H](C(C)(C)O)C1 ZINC000880149234 590946256 /nfs/dbraw/zinc/94/62/56/590946256.db2.gz YFDLBCMNACKQKL-LLVKDONJSA-N 1 1 238.331 0.219 20 30 BCEDMO C=CC[C@@H](C)[N@H+](C)Cc1nnc2c(=O)[nH]ccn12 ZINC000880363962 591010165 /nfs/dbraw/zinc/01/01/65/591010165.db2.gz MGFCCKDERBDMSZ-SECBINFHSA-N 1 1 247.302 0.814 20 30 BCEDMO C=CC[C@@H](C)[N@@H+](C)Cc1nnc2c(=O)[nH]ccn12 ZINC000880363962 591010169 /nfs/dbraw/zinc/01/01/69/591010169.db2.gz MGFCCKDERBDMSZ-SECBINFHSA-N 1 1 247.302 0.814 20 30 BCEDMO C=C(C)CC[N@@H+](CC(N)=O)C1CCOCC1 ZINC000880394884 591019880 /nfs/dbraw/zinc/01/98/80/591019880.db2.gz WZXZGWPXAWVAEV-UHFFFAOYSA-N 1 1 226.320 0.919 20 30 BCEDMO C=CCNC(=O)C[N@H+](C)[C@H]1CCOC[C@@H]1OC ZINC000880424224 591030188 /nfs/dbraw/zinc/03/01/88/591030188.db2.gz GNCNFJFJPZRMQC-QWRGUYRKSA-N 1 1 242.319 0.024 20 30 BCEDMO CO[C@H]1COCC[C@@H]1[N@@H+](C)CCOCCC#N ZINC000880436734 591038505 /nfs/dbraw/zinc/03/85/05/591038505.db2.gz AOLXHVNAABIIEC-RYUDHWBXSA-N 1 1 242.319 0.652 20 30 BCEDMO CO[C@@H]1COCC[C@H]1[N@@H+](C)CCOCCC#N ZINC000880436735 591038925 /nfs/dbraw/zinc/03/89/25/591038925.db2.gz AOLXHVNAABIIEC-VXGBXAGGSA-N 1 1 242.319 0.652 20 30 BCEDMO C=CCNC(=O)C[N@H+]1[C@H](C)CC[C@@H]1CO ZINC000880440366 591042922 /nfs/dbraw/zinc/04/29/22/591042922.db2.gz AUGKACCFOPAVGI-NXEZZACHSA-N 1 1 212.293 0.134 20 30 BCEDMO C=CCN1CC[C@H]([N@@H+]2CC=C[C@@H]2CO)C1=O ZINC000880491134 591065824 /nfs/dbraw/zinc/06/58/24/591065824.db2.gz GYZCNZZXWCDVSZ-MNOVXSKESA-N 1 1 222.288 0.006 20 30 BCEDMO C#C[C@@H](CO)NC(=O)Nc1cc[nH+]c(N(C)C)c1 ZINC000880608243 591109124 /nfs/dbraw/zinc/10/91/24/591109124.db2.gz LXMJBGIAILOIFE-VIFPVBQESA-N 1 1 248.286 0.263 20 30 BCEDMO C#CCC[NH+]1CCN(CCC(C)(C)O)CC1 ZINC000128575395 591125794 /nfs/dbraw/zinc/12/57/94/591125794.db2.gz FWIWKFGMUQBQIF-UHFFFAOYSA-N 1 1 224.348 0.788 20 30 BCEDMO COCCCNC(=O)[C@H](C)O[NH+]=C(N)C(C)C ZINC000128585055 591126950 /nfs/dbraw/zinc/12/69/50/591126950.db2.gz SFYWHUGKCNRWSG-VIFPVBQESA-N 1 1 245.323 0.472 20 30 BCEDMO C=CC(C)(C)CC(=O)NCC[N@H+]1CC[C@@H](O)C1 ZINC000880861272 591148320 /nfs/dbraw/zinc/14/83/20/591148320.db2.gz VHZVJLFXEPTXDJ-LLVKDONJSA-N 1 1 240.347 0.772 20 30 BCEDMO C#CC1(F)CN(C(=O)[C@@H]2CCC[N@@H+]2C)C1 ZINC000881944573 591282270 /nfs/dbraw/zinc/28/22/70/591282270.db2.gz PKKKWVZFOZTLHQ-VIFPVBQESA-N 1 1 210.252 0.264 20 30 BCEDMO C#CCC(CC#C)C(=O)NC[C@@H]1CC[N@@H+]1CC ZINC000882491978 591372419 /nfs/dbraw/zinc/37/24/19/591372419.db2.gz ODQIIZICZBYDQI-ZDUSSCGKSA-N 1 1 232.327 0.860 20 30 BCEDMO C=C[C@@](C)(O)C(=O)NC[C@@H]1CC[N@@H+]1CC ZINC000882492546 591373157 /nfs/dbraw/zinc/37/31/57/591373157.db2.gz AIEZMOAGGKFLLN-GXSJLCMTSA-N 1 1 212.293 0.134 20 30 BCEDMO CC[N@H+]1CC[C@H]1CNC(=O)c1cccc(C#N)n1 ZINC000882492539 591373696 /nfs/dbraw/zinc/37/36/96/591373696.db2.gz QQRADKLWNBMMEN-NSHDSACASA-N 1 1 244.298 0.777 20 30 BCEDMO CC[N@H+]1CC[C@@H]1CNC(=O)CCCC#N ZINC000882493763 591375501 /nfs/dbraw/zinc/37/55/01/591375501.db2.gz LLEKMFSZMAYZRH-SNVBAGLBSA-N 1 1 209.293 0.891 20 30 BCEDMO C=C(C)C[C@@H](CO)NC(=O)[C@H]1CCCC[N@@H+]1C ZINC000882894641 591466901 /nfs/dbraw/zinc/46/69/01/591466901.db2.gz UWLOFMXAVCHVOI-NWDGAFQWSA-N 1 1 240.347 0.914 20 30 BCEDMO C=C(C)C[C@H](CO)NC(=O)[C@@H]1CC[N@H+](C)C1 ZINC000882894806 591467311 /nfs/dbraw/zinc/46/73/11/591467311.db2.gz YJCMXUMKXYIFMI-GHMZBOCLSA-N 1 1 226.320 0.381 20 30 BCEDMO C=CC[C@@H](CO)[NH2+]Cc1nn(CC)nc1C ZINC000883110387 591541490 /nfs/dbraw/zinc/54/14/90/591541490.db2.gz YCYMQDKWTODGBQ-JTQLQIEISA-N 1 1 224.308 0.633 20 30 BCEDMO C#CC[N@H+](C)CCCNCc1cnn2c1CCC2 ZINC000883131067 591546715 /nfs/dbraw/zinc/54/67/15/591546715.db2.gz FDXIGGANQNMTOE-UHFFFAOYSA-N 1 1 246.358 0.874 20 30 BCEDMO C#CC[N@@H+](C)CCCNCc1cnn2c1CCC2 ZINC000883131067 591546717 /nfs/dbraw/zinc/54/67/17/591546717.db2.gz FDXIGGANQNMTOE-UHFFFAOYSA-N 1 1 246.358 0.874 20 30 BCEDMO C=CCCn1cc(C[NH2+]CCN(C)OC)nn1 ZINC000883171222 591560315 /nfs/dbraw/zinc/56/03/15/591560315.db2.gz RNZCMQVZLLCGKX-UHFFFAOYSA-N 1 1 239.323 0.437 20 30 BCEDMO CON(C)CC[NH2+]Cc1nc(C#N)cs1 ZINC000883171430 591560499 /nfs/dbraw/zinc/56/04/99/591560499.db2.gz YDWDJMKNWPMSMI-UHFFFAOYSA-N 1 1 226.305 0.598 20 30 BCEDMO C#C[C@H](C)NC(=O)NC[C@H]1CC[N@@H+]1CC ZINC000883581251 591695663 /nfs/dbraw/zinc/69/56/63/591695663.db2.gz SUQOFLBQNAOWRY-VHSXEESVSA-N 1 1 209.293 0.402 20 30 BCEDMO CC[N@H+]1CC[C@@H]1CNC(=O)NCCCC#N ZINC000883564372 591693479 /nfs/dbraw/zinc/69/34/79/591693479.db2.gz OXOUEIHFSOJTMI-SNVBAGLBSA-N 1 1 224.308 0.684 20 30 BCEDMO CC[N@H+]1CC[C@H]1CNC(=O)NC[C@@H](C)C#N ZINC000883601854 591699073 /nfs/dbraw/zinc/69/90/73/591699073.db2.gz HPFQNRGMTBGXFW-UWVGGRQHSA-N 1 1 224.308 0.539 20 30 BCEDMO CC[N@H+]1CC[C@H]1CNC(=O)NC[C@H](C)C#N ZINC000883601856 591699632 /nfs/dbraw/zinc/69/96/32/591699632.db2.gz HPFQNRGMTBGXFW-ZJUUUORDSA-N 1 1 224.308 0.539 20 30 BCEDMO C#CC[N@H+]1CCC[C@@H](NC(=O)NCCC)C1 ZINC000884022414 591802977 /nfs/dbraw/zinc/80/29/77/591802977.db2.gz HDZVTKGUIKDGGT-LLVKDONJSA-N 1 1 223.320 0.793 20 30 BCEDMO C#CC[N@@H+]1CCC[C@@H](NC(=O)NCCC)C1 ZINC000884022414 591802980 /nfs/dbraw/zinc/80/29/80/591802980.db2.gz HDZVTKGUIKDGGT-LLVKDONJSA-N 1 1 223.320 0.793 20 30 BCEDMO C#CC[N@H+]1CCC[C@H](NC(=O)NCC2CC2)C1 ZINC000884032390 591816850 /nfs/dbraw/zinc/81/68/50/591816850.db2.gz QAKADUGBMQBLKQ-LBPRGKRZSA-N 1 1 235.331 0.793 20 30 BCEDMO C#CC[N@@H+]1CCC[C@H](NC(=O)NCC2CC2)C1 ZINC000884032390 591816852 /nfs/dbraw/zinc/81/68/52/591816852.db2.gz QAKADUGBMQBLKQ-LBPRGKRZSA-N 1 1 235.331 0.793 20 30 BCEDMO CC(C)C(N)=[NH+]OCC(=O)N(C)C1CC1 ZINC000133648798 591845869 /nfs/dbraw/zinc/84/58/69/591845869.db2.gz QFRPYIABTISDOM-UHFFFAOYSA-N 1 1 213.281 0.552 20 30 BCEDMO CCCCNC(=O)CO[NH+]=C(N)C(C)C ZINC000133678979 591847672 /nfs/dbraw/zinc/84/76/72/591847672.db2.gz FMOFJAFHRDDJQA-UHFFFAOYSA-N 1 1 215.297 0.848 20 30 BCEDMO C#CC[N@H+]1CCC[C@H](NC(=O)NCCCC#N)C1 ZINC000884262962 591887068 /nfs/dbraw/zinc/88/70/68/591887068.db2.gz XZHBIJIZOYUZPO-LBPRGKRZSA-N 1 1 248.330 0.687 20 30 BCEDMO C#CC[N@@H+]1CCC[C@H](NC(=O)NCCCC#N)C1 ZINC000884262962 591887072 /nfs/dbraw/zinc/88/70/72/591887072.db2.gz XZHBIJIZOYUZPO-LBPRGKRZSA-N 1 1 248.330 0.687 20 30 BCEDMO C#CC[N@H+]1CCC[C@@H](NC(=O)NCCC=C)C1 ZINC000884464642 591943187 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710652734 /nfs/dbraw/zinc/65/27/34/710652734.db2.gz FJWYHKWKJNONQC-DJLDLDEBSA-N 1 1 237.221 0.680 20 30 BCEDMO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1ccc(=O)[nH]n1 ZINC001038027233 712899486 /nfs/dbraw/zinc/89/94/86/712899486.db2.gz KPAQZJQBXROVPQ-VIFPVBQESA-N 1 1 248.286 0.172 20 30 BCEDMO C=CC[N@H+]1CC[C@H]1CNC(=O)c1ccc(=O)[nH]n1 ZINC001038027233 712899487 /nfs/dbraw/zinc/89/94/87/712899487.db2.gz KPAQZJQBXROVPQ-VIFPVBQESA-N 1 1 248.286 0.172 20 30 BCEDMO C#C[C@H]([NH2+]Cc1cncn1C)[C@H]1CCCO1 ZINC000393735767 710670369 /nfs/dbraw/zinc/67/03/69/710670369.db2.gz BHDGDTYXDPEBKF-NWDGAFQWSA-N 1 1 219.288 0.691 20 30 BCEDMO C=C(C)C[N@H+]1CC[C@@H]1CNC(=O)c1cnnn1C ZINC001038206615 710679429 /nfs/dbraw/zinc/67/94/29/710679429.db2.gz DYRFKWKFOKSTNW-SNVBAGLBSA-N 1 1 249.318 0.195 20 30 BCEDMO C=C(C)C[N@@H+]1CC[C@@H]1CNC(=O)c1cnnn1C ZINC001038206615 710679431 /nfs/dbraw/zinc/67/94/31/710679431.db2.gz DYRFKWKFOKSTNW-SNVBAGLBSA-N 1 1 249.318 0.195 20 30 BCEDMO C=CC[N@H+]1CC[C@H]1CNC(=O)c1ccn(CC)n1 ZINC001038777830 710706104 /nfs/dbraw/zinc/70/61/04/710706104.db2.gz CMBYQBDKPLFCQT-NSHDSACASA-N 1 1 248.330 0.893 20 30 BCEDMO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1ccn(CC)n1 ZINC001038777830 710706111 /nfs/dbraw/zinc/70/61/11/710706111.db2.gz CMBYQBDKPLFCQT-NSHDSACASA-N 1 1 248.330 0.893 20 30 BCEDMO C=C(C)C[N@@H+]1CC[C@H]1CNC(=O)c1cnon1 ZINC001038835062 710708920 /nfs/dbraw/zinc/70/89/20/710708920.db2.gz FHHQNWFFGREUCP-VIFPVBQESA-N 1 1 236.275 0.450 20 30 BCEDMO C=C(C)C[N@H+]1CC[C@H]1CNC(=O)c1cnon1 ZINC001038835062 710708927 /nfs/dbraw/zinc/70/89/27/710708927.db2.gz FHHQNWFFGREUCP-VIFPVBQESA-N 1 1 236.275 0.450 20 30 BCEDMO C#CCC[N@H+]1CC[C@@H]1CNC(=O)c1ccncn1 ZINC001038827495 710711250 /nfs/dbraw/zinc/71/12/50/710711250.db2.gz QRMQFDNOZSJFCY-LLVKDONJSA-N 1 1 244.298 0.304 20 30 BCEDMO C#CCC[N@@H+]1CC[C@@H]1CNC(=O)c1ccncn1 ZINC001038827495 710711252 /nfs/dbraw/zinc/71/12/52/710711252.db2.gz QRMQFDNOZSJFCY-LLVKDONJSA-N 1 1 244.298 0.304 20 30 BCEDMO C=C(C)CC[N@H+]1CC[C@H]1CNC(=O)c1nnc[nH]1 ZINC001038827643 710711288 /nfs/dbraw/zinc/71/12/88/710711288.db2.gz ZFORONHDVQQMQD-JTQLQIEISA-N 1 1 249.318 0.575 20 30 BCEDMO C=C(C)CC[N@@H+]1CC[C@H]1CNC(=O)c1ncn[nH]1 ZINC001038827643 710711292 /nfs/dbraw/zinc/71/12/92/710711292.db2.gz ZFORONHDVQQMQD-JTQLQIEISA-N 1 1 249.318 0.575 20 30 BCEDMO C=C(C)CC[N@H+]1CC[C@H]1CNC(=O)c1ncn[nH]1 ZINC001038827643 710711296 /nfs/dbraw/zinc/71/12/96/710711296.db2.gz ZFORONHDVQQMQD-JTQLQIEISA-N 1 1 249.318 0.575 20 30 BCEDMO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1cccnn1 ZINC001038848528 710712147 /nfs/dbraw/zinc/71/21/47/710712147.db2.gz PNJIWSWPDSPEPI-JTQLQIEISA-N 1 1 232.287 0.467 20 30 BCEDMO C=CC[N@H+]1CC[C@H]1CNC(=O)c1cccnn1 ZINC001038848528 710712148 /nfs/dbraw/zinc/71/21/48/710712148.db2.gz PNJIWSWPDSPEPI-JTQLQIEISA-N 1 1 232.287 0.467 20 30 BCEDMO C#CCC[N@H+]1CC[C@@H]1CNC(=O)c1ccn(C)n1 ZINC001039016712 710716822 /nfs/dbraw/zinc/71/68/22/710716822.db2.gz DROQHNXDIUNRPP-LLVKDONJSA-N 1 1 246.314 0.248 20 30 BCEDMO C#CCC[N@@H+]1CC[C@@H]1CNC(=O)c1ccn(C)n1 ZINC001039016712 710716828 /nfs/dbraw/zinc/71/68/28/710716828.db2.gz DROQHNXDIUNRPP-LLVKDONJSA-N 1 1 246.314 0.248 20 30 BCEDMO C=CC[N@H+]1CC[C@H]1CNC(=O)c1ccn(C)n1 ZINC001039022629 710717793 /nfs/dbraw/zinc/71/77/93/710717793.db2.gz RODTXAAHYXEOQD-JTQLQIEISA-N 1 1 234.303 0.410 20 30 BCEDMO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1ccn(C)n1 ZINC001039022629 710717797 /nfs/dbraw/zinc/71/77/97/710717797.db2.gz RODTXAAHYXEOQD-JTQLQIEISA-N 1 1 234.303 0.410 20 30 BCEDMO C=CCN1CC[C@@H]1CNC(=O)[C@@H]1CC[N@H+](C)C1 ZINC001039016738 710718175 /nfs/dbraw/zinc/71/81/75/710718175.db2.gz KNQJCGVHFXUUHO-VXGBXAGGSA-N 1 1 237.347 0.315 20 30 BCEDMO C#CC[N@@H+]1CC[C@]2(CCN(C(=O)C3CC3)C2)C1 ZINC001040985677 710761662 /nfs/dbraw/zinc/76/16/62/710761662.db2.gz NPKRFGWXDROSCC-AWEZNQCLSA-N 1 1 232.327 0.954 20 30 BCEDMO C#CCC[N@@H+]1CC[C@@H]2CCN(C(C)=O)C[C@@H]21 ZINC001041868708 710769809 /nfs/dbraw/zinc/76/98/09/710769809.db2.gz LQYUWWKZZGDYSJ-OLZOCXBDSA-N 1 1 220.316 0.952 20 30 BCEDMO C#CC[N@H+]1CC[C@H]2CCN(C(=O)C(F)F)C[C@@H]21 ZINC001041877392 710772108 /nfs/dbraw/zinc/77/21/08/710772108.db2.gz CZQVIXCGCDXIFC-UWVGGRQHSA-N 1 1 242.269 0.808 20 30 BCEDMO C#CC[N@@H+]1CC[C@H]2CCN(C(=O)C(F)F)C[C@@H]21 ZINC001041877392 710772112 /nfs/dbraw/zinc/77/21/12/710772112.db2.gz CZQVIXCGCDXIFC-UWVGGRQHSA-N 1 1 242.269 0.808 20 30 BCEDMO C#CCC[NH+]1CC(N(C)C(=O)[C@@H]2CCOC2)C1 ZINC001042522831 710789339 /nfs/dbraw/zinc/78/93/39/710789339.db2.gz BFYGBKKITUVZQY-LLVKDONJSA-N 1 1 236.315 0.189 20 30 BCEDMO COCCO[NH+]=C(C)c1ccc(N)nc1 ZINC000382144960 710799359 /nfs/dbraw/zinc/79/93/59/710799359.db2.gz NOFLKYZHMFIXQQ-UHFFFAOYSA-N 1 1 209.249 0.881 20 30 BCEDMO C=CCC[NH+]1CC(N(C)C(=O)c2n[nH]nc2C)C1 ZINC001043508104 710809606 /nfs/dbraw/zinc/80/96/06/710809606.db2.gz ORGVAVAYEUUKCP-UHFFFAOYSA-N 1 1 249.318 0.445 20 30 BCEDMO C=CCC[NH+]1CC(N(C)C(=O)c2cnon2)C1 ZINC001044074965 710819052 /nfs/dbraw/zinc/81/90/52/710819052.db2.gz YRZAGRSJNLYBDE-UHFFFAOYSA-N 1 1 236.275 0.402 20 30 BCEDMO C#CC[N@H+]1CC[C@](C)(NC(=O)c2cccnc2)C1 ZINC001046101922 710848246 /nfs/dbraw/zinc/84/82/46/710848246.db2.gz OPGNQOTZNHERSY-AWEZNQCLSA-N 1 1 243.310 0.909 20 30 BCEDMO C#CC[N@@H+]1CC[C@](C)(NC(=O)c2cccnc2)C1 ZINC001046101922 710848249 /nfs/dbraw/zinc/84/82/49/710848249.db2.gz OPGNQOTZNHERSY-AWEZNQCLSA-N 1 1 243.310 0.909 20 30 BCEDMO C#CC[N@@H+]1CC[C@](C)(NC(=O)c2ccncc2)C1 ZINC001046103129 710848350 /nfs/dbraw/zinc/84/83/50/710848350.db2.gz PLVQRKNHGJTTNI-AWEZNQCLSA-N 1 1 243.310 0.909 20 30 BCEDMO C#CCC[N@@H+]1CC[C@](C)(NC(=O)c2cocn2)C1 ZINC001046192611 710855231 /nfs/dbraw/zinc/85/52/31/710855231.db2.gz PQZFKJLAJMUXQU-ZDUSSCGKSA-N 1 1 247.298 0.892 20 30 BCEDMO C#CC[N@H+]1CC[C@@](C)(NC(=O)c2cncnc2)C1 ZINC001046263494 710857479 /nfs/dbraw/zinc/85/74/79/710857479.db2.gz HBUBZYRGWWODJI-CYBMUJFWSA-N 1 1 244.298 0.304 20 30 BCEDMO C#CC[N@@H+]1CC[C@@](C)(NC(=O)c2cncnc2)C1 ZINC001046263494 710857482 /nfs/dbraw/zinc/85/74/82/710857482.db2.gz HBUBZYRGWWODJI-CYBMUJFWSA-N 1 1 244.298 0.304 20 30 BCEDMO C#CC[N@H+]1CC[C@](C)(NC(=O)c2ncc[nH]2)C1 ZINC001046301157 710858351 /nfs/dbraw/zinc/85/83/51/710858351.db2.gz PRCZKHCAMOBWKC-LBPRGKRZSA-N 1 1 232.287 0.237 20 30 BCEDMO C#CC[N@@H+]1CC[C@](C)(NC(=O)c2ncc[nH]2)C1 ZINC001046301157 710858354 /nfs/dbraw/zinc/85/83/54/710858354.db2.gz PRCZKHCAMOBWKC-LBPRGKRZSA-N 1 1 232.287 0.237 20 30 BCEDMO C#CC[N@@H+]1CC[C@@](C)(NC(=O)[C@@H]2CC2(F)F)C1 ZINC001046299896 710858414 /nfs/dbraw/zinc/85/84/14/710858414.db2.gz STIKHDYZCUGTBI-GXSJLCMTSA-N 1 1 242.269 0.855 20 30 BCEDMO C#CCC[N@@H+]1CC[C@](C)(NC(=O)c2cnco2)C1 ZINC001046519702 710860914 /nfs/dbraw/zinc/86/09/14/710860914.db2.gz JMNRTEQZQZUQRF-ZDUSSCGKSA-N 1 1 247.298 0.892 20 30 BCEDMO C#CC[N@@H+]1CC[C@@](C)(NC(=O)[C@@H]2C[C@H]2C)C1 ZINC001046540900 710861731 /nfs/dbraw/zinc/86/17/31/710861731.db2.gz IZZBWDOBYVQRAM-NQBHXWOUSA-N 1 1 220.316 0.856 20 30 BCEDMO CC#CC(=O)N(C)[C@H]1CC[N@H+](C2CC2)C1 ZINC000801155638 710866208 /nfs/dbraw/zinc/86/62/08/710866208.db2.gz PJHYOGLZLHABQX-NSHDSACASA-N 1 1 206.289 0.705 20 30 BCEDMO C#CC[N@H+]1C[C@H]2CN(C(=O)[C@H]3C[C@H]3C)C[C@H]2C1 ZINC001048656285 710884769 /nfs/dbraw/zinc/88/47/69/710884769.db2.gz CBBXAEGTTITMIU-NDBYEHHHSA-N 1 1 232.327 0.666 20 30 BCEDMO C=CC[N@@H+]1C[C@H]2CN(C(=O)c3cc[nH]n3)C[C@H]2C1 ZINC001048693043 710885778 /nfs/dbraw/zinc/88/57/78/710885778.db2.gz NFDBKXNVSNCPQS-PHIMTYICSA-N 1 1 246.314 0.600 20 30 BCEDMO C=CC[N@H+]1C[C@H]2CN(C(=O)c3ccn[nH]3)C[C@H]2C1 ZINC001048693043 710885781 /nfs/dbraw/zinc/88/57/81/710885781.db2.gz NFDBKXNVSNCPQS-PHIMTYICSA-N 1 1 246.314 0.600 20 30 BCEDMO C=CC[N@@H+]1C[C@H]2CN(C(=O)c3ccn[nH]3)C[C@H]2C1 ZINC001048693043 710885786 /nfs/dbraw/zinc/88/57/86/710885786.db2.gz NFDBKXNVSNCPQS-PHIMTYICSA-N 1 1 246.314 0.600 20 30 BCEDMO CCC[N@@H+]1C[C@H]2CN(C(=O)[C@@H](C)C#N)C[C@H]2C1 ZINC001048724984 710887661 /nfs/dbraw/zinc/88/76/61/710887661.db2.gz MIIXBSUEQUCPLL-SDDRHHMPSA-N 1 1 235.331 0.946 20 30 BCEDMO C=CC[N@@H+]1C[C@H]2CN(C(=O)c3cnco3)C[C@H]2C1 ZINC001048968468 710890221 /nfs/dbraw/zinc/89/02/21/710890221.db2.gz HHUUKHVYDKOGIY-PHIMTYICSA-N 1 1 247.298 0.864 20 30 BCEDMO C=CC[NH2+][C@H]1CN(C(=O)c2cnc(C)[nH]2)C[C@H]1C ZINC001054488118 710936551 /nfs/dbraw/zinc/93/65/51/710936551.db2.gz OZNWNUSFVOMQFP-SKDRFNHKSA-N 1 1 248.330 0.954 20 30 BCEDMO C=C(C)CC[N@@H+]1CCOC[C@H]1CNC(C)=O ZINC001050782791 710955113 /nfs/dbraw/zinc/95/51/13/710955113.db2.gz SEKAFPHTQJHGSR-GFCCVEGCSA-N 1 1 226.320 0.790 20 30 BCEDMO C=C(C)CC[N@H+]1CCOC[C@H]1CNC(C)=O ZINC001050782791 710955115 /nfs/dbraw/zinc/95/51/15/710955115.db2.gz SEKAFPHTQJHGSR-GFCCVEGCSA-N 1 1 226.320 0.790 20 30 BCEDMO C#CCN1CC[NH+]([C@H]2CCN(C(=O)CC)C2)CC1 ZINC001051958236 710960611 /nfs/dbraw/zinc/96/06/11/710960611.db2.gz TUEKOLPOXYMNCB-ZDUSSCGKSA-N 1 1 249.358 0.248 20 30 BCEDMO C#CC[N@@H+]1CCC[C@@H](NC(=O)C(F)F)CC1 ZINC001052135053 710961984 /nfs/dbraw/zinc/96/19/84/710961984.db2.gz DLBWRBBXSHXKGA-SECBINFHSA-N 1 1 230.258 0.855 20 30 BCEDMO C#CCNC(=O)C[N@H+]1CCC(C)=C(C)C1 ZINC000382492042 710971696 /nfs/dbraw/zinc/97/16/96/710971696.db2.gz FRAFLSYABDHBKJ-UHFFFAOYSA-N 1 1 206.289 0.778 20 30 BCEDMO C#CCNC(=O)C[N@@H+](CC)CCC1CC1 ZINC000385162054 711006935 /nfs/dbraw/zinc/00/69/35/711006935.db2.gz BQWXCHKEZNLSDW-UHFFFAOYSA-N 1 1 208.305 0.858 20 30 BCEDMO C#C[C@H]([NH2+][C@H](C)CS(C)(=O)=O)[C@@H]1CCCO1 ZINC000390297878 711111957 /nfs/dbraw/zinc/11/19/57/711111957.db2.gz BJTGRYVSFNPYDW-VWYCJHECSA-N 1 1 245.344 0.190 20 30 BCEDMO C#C[C@H](NCC[NH+]1CCCC1)[C@H]1CCCO1 ZINC000390369987 711114361 /nfs/dbraw/zinc/11/43/61/711114361.db2.gz VKFGSWKHDCUCGI-QWHCGFSZSA-N 1 1 222.332 0.853 20 30 BCEDMO CC[N@H+]1CCCN(CCO[C@@H](C)C#N)CC1 ZINC000390401676 711115393 /nfs/dbraw/zinc/11/53/93/711115393.db2.gz ANVAOVXNKDUSGN-LBPRGKRZSA-N 1 1 225.336 0.943 20 30 BCEDMO CCN1CCC[N@H+](CCO[C@@H](C)C#N)CC1 ZINC000390401676 711115397 /nfs/dbraw/zinc/11/53/97/711115397.db2.gz ANVAOVXNKDUSGN-LBPRGKRZSA-N 1 1 225.336 0.943 20 30 BCEDMO CCN1CCC[N@@H+](CCO[C@@H](C)C#N)CC1 ZINC000390401676 711115402 /nfs/dbraw/zinc/11/54/02/711115402.db2.gz ANVAOVXNKDUSGN-LBPRGKRZSA-N 1 1 225.336 0.943 20 30 BCEDMO C#CC[N@@H+](C)CCCNC(=O)c1ncccc1N ZINC000392756489 711151318 /nfs/dbraw/zinc/15/13/18/711151318.db2.gz CAPRXHCOLBAYSO-UHFFFAOYSA-N 1 1 246.314 0.349 20 30 BCEDMO C#CC[N@H+]1C[C@H](NC(=O)c2ncc[nH]2)CC[C@@H]1C ZINC001071493462 711193764 /nfs/dbraw/zinc/19/37/64/711193764.db2.gz CRJQBZPNVVXEGY-WDEREUQCSA-N 1 1 246.314 0.626 20 30 BCEDMO C#CC[N@@H+]1C[C@H](NC(=O)c2ncc[nH]2)CC[C@@H]1C ZINC001071493462 711193768 /nfs/dbraw/zinc/19/37/68/711193768.db2.gz CRJQBZPNVVXEGY-WDEREUQCSA-N 1 1 246.314 0.626 20 30 BCEDMO C#CC[N@@H+](C)CCCNCc1cocn1 ZINC000395105730 711202153 /nfs/dbraw/zinc/20/21/53/711202153.db2.gz PEVAWBNCRNZUDL-UHFFFAOYSA-N 1 1 207.277 0.719 20 30 BCEDMO C[C@H]1[C@@H](N(C)C)CC[N@@H+]1CCOCCC#N ZINC000395302452 711207486 /nfs/dbraw/zinc/20/74/86/711207486.db2.gz BCLCAGQNEPIQLM-RYUDHWBXSA-N 1 1 225.336 0.941 20 30 BCEDMO C[C@H]1[C@@H](N(C)C)CC[N@H+]1CCOCCC#N ZINC000395302452 711207489 /nfs/dbraw/zinc/20/74/89/711207489.db2.gz BCLCAGQNEPIQLM-RYUDHWBXSA-N 1 1 225.336 0.941 20 30 BCEDMO C#CCNC(=O)C[N@@H+]1CCCC[C@@H]1COC ZINC000396058108 711219601 /nfs/dbraw/zinc/21/96/01/711219601.db2.gz JAPSBPXHZLSSML-LLVKDONJSA-N 1 1 224.304 0.237 20 30 BCEDMO C=CCOCC[N@H+]1CCC2(C1)OCCO2 ZINC000396618451 711361767 /nfs/dbraw/zinc/36/17/67/711361767.db2.gz CPXLNOPHXZTRME-UHFFFAOYSA-N 1 1 213.277 0.638 20 30 BCEDMO N#CCC1CC[NH+]([C@@H]2CCOC2=O)CC1 ZINC000397209777 711379013 /nfs/dbraw/zinc/37/90/13/711379013.db2.gz WQTOHDDQGSZINF-SNVBAGLBSA-N 1 1 208.261 0.928 20 30 BCEDMO C[C@@H]1CC[C@H](O)C[N@H+]1CCOCCC#N ZINC000399324402 711427159 /nfs/dbraw/zinc/42/71/59/711427159.db2.gz KIVLWNGTDOYZNP-MNOVXSKESA-N 1 1 212.293 0.762 20 30 BCEDMO C#CCC[N@H+]1CCCO[C@H](CNC(C)=O)C1 ZINC001073503544 711440870 /nfs/dbraw/zinc/44/08/70/711440870.db2.gz JAIFKTHGKGQZKJ-GFCCVEGCSA-N 1 1 224.304 0.237 20 30 BCEDMO C=CC[N@H+]1CC[C@H](NC(=O)c2cn[nH]c(=O)c2)C1 ZINC001014832816 710612201 /nfs/dbraw/zinc/61/22/01/710612201.db2.gz QCEXHOJTBIXGPZ-JTQLQIEISA-N 1 1 248.286 0.172 20 30 BCEDMO C#CC[N@H+]1CC[C@H](NC(=O)C2CC(OC)C2)C1 ZINC001014855291 710612683 /nfs/dbraw/zinc/61/26/83/710612683.db2.gz IZEFGBKVJVUNIY-CXQJBGSLSA-N 1 1 236.315 0.235 20 30 BCEDMO C#CC[N@@H+]1CC[C@H](NC(=O)C2CC(OC)C2)C1 ZINC001014855291 710612686 /nfs/dbraw/zinc/61/26/86/710612686.db2.gz IZEFGBKVJVUNIY-CXQJBGSLSA-N 1 1 236.315 0.235 20 30 BCEDMO C#CC[N@H+]1CC[C@@H](NC(=O)[C@@H]2CCC2(F)F)C1 ZINC001014887603 710613770 /nfs/dbraw/zinc/61/37/70/710613770.db2.gz BSNGFPWQRWOBQF-ZJUUUORDSA-N 1 1 242.269 0.855 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H](NC(=O)[C@@H]2CCC2(F)F)C1 ZINC001014887603 710613772 /nfs/dbraw/zinc/61/37/72/710613772.db2.gz BSNGFPWQRWOBQF-ZJUUUORDSA-N 1 1 242.269 0.855 20 30 BCEDMO C#C[C@H]([NH2+]Cc1ccnn1C)[C@@H]1CCCO1 ZINC000381482185 710644977 /nfs/dbraw/zinc/64/49/77/710644977.db2.gz FGKOMAQTBUUREZ-RYUDHWBXSA-N 1 1 219.288 0.691 20 30 BCEDMO C#CCC[N@H+]1CC[C@H]1CNC(=O)c1cnco1 ZINC001038572896 710695758 /nfs/dbraw/zinc/69/57/58/710695758.db2.gz WRGHKVVRITUORE-JTQLQIEISA-N 1 1 233.271 0.502 20 30 BCEDMO C#CCC[N@@H+]1CC[C@H]1CNC(=O)c1cnco1 ZINC001038572896 710695761 /nfs/dbraw/zinc/69/57/61/710695761.db2.gz WRGHKVVRITUORE-JTQLQIEISA-N 1 1 233.271 0.502 20 30 BCEDMO C#CCC[NH+]1CC(N(C)C(=O)CC2CC2)C1 ZINC001042410612 710781461 /nfs/dbraw/zinc/78/14/61/710781461.db2.gz XPRUXOFVBFUMSJ-UHFFFAOYSA-N 1 1 220.316 0.952 20 30 BCEDMO C#CC[N@@H+]1CC[C@@](C)(NC(=O)c2ccn[nH]2)C1 ZINC001046162502 710851602 /nfs/dbraw/zinc/85/16/02/710851602.db2.gz JVEPBNKRCQWIIS-GFCCVEGCSA-N 1 1 232.287 0.237 20 30 BCEDMO C#CCC[N@@H+]1CC[C@@](C)(NC(=O)c2ccn[nH]2)C1 ZINC001046156756 710851642 /nfs/dbraw/zinc/85/16/42/710851642.db2.gz BETAPUFLLARDBS-CYBMUJFWSA-N 1 1 246.314 0.627 20 30 BCEDMO C#CC[N@H+]1CC[C@@](C)(NC(=O)c2ccsn2)C1 ZINC001046409819 710860555 /nfs/dbraw/zinc/86/05/55/710860555.db2.gz ZZLAMSCVIGZFFX-GFCCVEGCSA-N 1 1 249.339 0.971 20 30 BCEDMO C#CC[N@@H+]1CC[C@@](C)(NC(=O)c2ccsn2)C1 ZINC001046409819 710860557 /nfs/dbraw/zinc/86/05/57/710860557.db2.gz ZZLAMSCVIGZFFX-GFCCVEGCSA-N 1 1 249.339 0.971 20 30 BCEDMO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)C2CC=CC2)C1 ZINC001047330150 710871197 /nfs/dbraw/zinc/87/11/97/710871197.db2.gz KIYJQKUUJIIDNZ-STQMWFEESA-N 1 1 248.326 0.089 20 30 BCEDMO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)C2CC=CC2)C1 ZINC001047330150 710871200 /nfs/dbraw/zinc/87/12/00/710871200.db2.gz KIYJQKUUJIIDNZ-STQMWFEESA-N 1 1 248.326 0.089 20 30 BCEDMO C=CCC[N@@H+]1CCC[C@H](NC(=O)C(N)=O)CC1 ZINC001052679381 710918405 /nfs/dbraw/zinc/91/84/05/710918405.db2.gz NKFNVOPXIVZXFO-JTQLQIEISA-N 1 1 239.319 0.019 20 30 BCEDMO C=CC[NH2+][C@@H]1CN(C(=O)c2ccn[nH]2)C[C@H]1C ZINC001054420492 710933958 /nfs/dbraw/zinc/93/39/58/710933958.db2.gz WIQZZMNKAUZZCS-MWLCHTKSSA-N 1 1 234.303 0.646 20 30 BCEDMO CC#CC[N@H+]1CCC2(CN(C(=O)C3CC3)C2)C1 ZINC001072378258 711362791 /nfs/dbraw/zinc/36/27/91/711362791.db2.gz IEMNIEPTYQZSMZ-UHFFFAOYSA-N 1 1 232.327 0.954 20 30 BCEDMO C#CCC[N@@H+]1CCC2(CN(C(=O)[C@H](C)C#N)C2)C1 ZINC001072553374 711381186 /nfs/dbraw/zinc/38/11/86/711381186.db2.gz YNUOMDTZYZJUIU-GFCCVEGCSA-N 1 1 245.326 0.704 20 30 BCEDMO C#CCNC(=O)C[N@H+]1CC[C@H](C2CC2)C1 ZINC000399994314 711437360 /nfs/dbraw/zinc/43/73/60/711437360.db2.gz IRVUGBFZGQXIPE-NSHDSACASA-N 1 1 206.289 0.468 20 30 BCEDMO C#CCC[N@H+]1CCO[C@@H]2CCN(C(C)=O)C[C@H]21 ZINC001074123453 711441139 /nfs/dbraw/zinc/44/11/39/711441139.db2.gz FEYPNANFBVDGCP-CHWSQXEVSA-N 1 1 236.315 0.331 20 30 BCEDMO C#CCC[N@@H+]1CCO[C@@H]2CCN(C(C)=O)C[C@H]21 ZINC001074123453 711441142 /nfs/dbraw/zinc/44/11/42/711441142.db2.gz FEYPNANFBVDGCP-CHWSQXEVSA-N 1 1 236.315 0.331 20 30 BCEDMO C#CCC[N@H+]1CC[C@H]1CNC(=O)c1coc(C)n1 ZINC001038198389 711488158 /nfs/dbraw/zinc/48/81/58/711488158.db2.gz OMALSDOIQIRBFA-NSHDSACASA-N 1 1 247.298 0.810 20 30 BCEDMO C#CCC[N@@H+]1CC[C@H]1CNC(=O)c1coc(C)n1 ZINC001038198389 711488160 /nfs/dbraw/zinc/48/81/60/711488160.db2.gz OMALSDOIQIRBFA-NSHDSACASA-N 1 1 247.298 0.810 20 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CC(=NNC1=[NH+]CCN1)c1ccc([N+](=O)[O-])cc1 ZINC000254492336 711653808 /nfs/dbraw/zinc/65/38/08/711653808.db2.gz LCZXCBZJDCNSEK-UHFFFAOYSA-N 1 1 247.258 0.868 20 30 BCEDMO C=C[C@H](CO)[NH2+][C@H](C)c1cc(OC)no1 ZINC000926727961 711672361 /nfs/dbraw/zinc/67/23/61/711672361.db2.gz QBFPYLFZYCFUFE-HTQZYQBOSA-N 1 1 212.249 0.881 20 30 BCEDMO COC[C@@H](C)N[NH+]=C(C)c1csc(N)n1 ZINC000393769960 711677777 /nfs/dbraw/zinc/67/77/77/711677777.db2.gz WCULOHGCFPZLTM-ZCFIWIBFSA-N 1 1 228.321 0.904 20 30 BCEDMO C[C@H]1[C@H](N(C)C)CC[N@@H+]1CCOCCC#N ZINC000395302449 711693889 /nfs/dbraw/zinc/69/38/89/711693889.db2.gz BCLCAGQNEPIQLM-NWDGAFQWSA-N 1 1 225.336 0.941 20 30 BCEDMO C[C@H]1[C@H](N(C)C)CC[N@H+]1CCOCCC#N ZINC000395302449 711693890 /nfs/dbraw/zinc/69/38/90/711693890.db2.gz BCLCAGQNEPIQLM-NWDGAFQWSA-N 1 1 225.336 0.941 20 30 BCEDMO OC[C@H]1C[N@H+](CC#Cc2ccccc2)CC[C@@H]1O ZINC000396911961 711704138 /nfs/dbraw/zinc/70/41/38/711704138.db2.gz NCKJFSXZFMZEID-CABCVRRESA-N 1 1 245.322 0.713 20 30 BCEDMO OC[C@H]1C[N@@H+](CC#Cc2ccccc2)CC[C@@H]1O ZINC000396911961 711704140 /nfs/dbraw/zinc/70/41/40/711704140.db2.gz NCKJFSXZFMZEID-CABCVRRESA-N 1 1 245.322 0.713 20 30 BCEDMO C=CC[N@@H+]1C[C@@H]2[C@@H](CNC(=O)c3ccn[nH]3)[C@@H]2C1 ZINC000977837053 711731099 /nfs/dbraw/zinc/73/10/99/711731099.db2.gz LBHPKLSEVWLDHC-RTCCRHLQSA-N 1 1 246.314 0.503 20 30 BCEDMO C=CC[N@@H+]1CCC[C@@H]1CNC(=O)c1cn(C)cn1 ZINC001027824500 711736467 /nfs/dbraw/zinc/73/64/67/711736467.db2.gz JGCPGUWZLNMBLE-LLVKDONJSA-N 1 1 248.330 0.800 20 30 BCEDMO CC[N@H+]1C[C@@H]2CCN(C(=O)[C@H](C)C#N)[C@@H]2C1 ZINC001075615991 711760369 /nfs/dbraw/zinc/76/03/69/711760369.db2.gz GBAYDVBOEXJJBA-OUAUKWLOSA-N 1 1 221.304 0.699 20 30 BCEDMO C#CCC[N@@H+]1C[C@@H]2CCN(C(=O)[C@@H](C)C#N)[C@@H]2C1 ZINC001075616491 711760372 /nfs/dbraw/zinc/76/03/72/711760372.db2.gz UUBVWGYMNBLHFF-RWMBFGLXSA-N 1 1 245.326 0.702 20 30 BCEDMO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1ccnn1C ZINC001038100683 711763411 /nfs/dbraw/zinc/76/34/11/711763411.db2.gz SPEQFYPMPPGPIZ-SNVBAGLBSA-N 1 1 234.303 0.410 20 30 BCEDMO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccnn1C ZINC001038100683 711763412 /nfs/dbraw/zinc/76/34/12/711763412.db2.gz SPEQFYPMPPGPIZ-SNVBAGLBSA-N 1 1 234.303 0.410 20 30 BCEDMO C=C[C@H](CO)Nc1nc(N(C)C)cc[nH+]1 ZINC000389957267 711767432 /nfs/dbraw/zinc/76/74/32/711767432.db2.gz UTAHVLXAQCMSRE-MRVPVSSYSA-N 1 1 208.265 0.501 20 30 BCEDMO C=CC[N@H+]1CC[C@H](CNC(=O)c2ccnnc2)C1 ZINC001028826708 711767812 /nfs/dbraw/zinc/76/78/12/711767812.db2.gz JARDNVNYLRKJCE-LLVKDONJSA-N 1 1 246.314 0.714 20 30 BCEDMO C[N@@H+]1CC[C@@H]1CNC(=O)C#Cc1ccccc1 ZINC000928563887 711778347 /nfs/dbraw/zinc/77/83/47/711778347.db2.gz OWIAXUYBXQFBSX-CYBMUJFWSA-N 1 1 228.295 0.858 20 30 BCEDMO C[N@H+]1CC[C@@H]1CNC(=O)C#Cc1ccccc1 ZINC000928563887 711778348 /nfs/dbraw/zinc/77/83/48/711778348.db2.gz OWIAXUYBXQFBSX-CYBMUJFWSA-N 1 1 228.295 0.858 20 30 BCEDMO CCn1cc(C[NH2+][C@H]2CCCN(O)C2=O)cn1 ZINC000895166803 711778506 /nfs/dbraw/zinc/77/85/06/711778506.db2.gz SBSLIGFHZHJCGC-JTQLQIEISA-N 1 1 238.291 0.373 20 30 BCEDMO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1cnc(C)[nH]1 ZINC001038106558 711791294 /nfs/dbraw/zinc/79/12/94/711791294.db2.gz YTBAFWWOAYNRHL-SNVBAGLBSA-N 1 1 234.303 0.708 20 30 BCEDMO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1cnc(C)[nH]1 ZINC001038106558 711791295 /nfs/dbraw/zinc/79/12/95/711791295.db2.gz YTBAFWWOAYNRHL-SNVBAGLBSA-N 1 1 234.303 0.708 20 30 BCEDMO C=CC[NH2+][C@H]1C[C@H](C)N(C(=O)c2ccn[nH]2)C1 ZINC000988163422 711793041 /nfs/dbraw/zinc/79/30/41/711793041.db2.gz FINFBEPJWPGVGN-UWVGGRQHSA-N 1 1 234.303 0.788 20 30 BCEDMO C#CCC[N@@H+]1CC[C@@H]1CNC(=O)c1ccc[nH]1 ZINC001038059404 711794956 /nfs/dbraw/zinc/79/49/56/711794956.db2.gz ZXLRYCRAFYOYHK-LLVKDONJSA-N 1 1 231.299 0.842 20 30 BCEDMO C#CCC[N@H+]1CC[C@H]1CNC(=O)c1ocnc1C ZINC001038130931 711799902 /nfs/dbraw/zinc/79/99/02/711799902.db2.gz BXEQYMQZVNNZCR-NSHDSACASA-N 1 1 247.298 0.810 20 30 BCEDMO C#CCC[N@@H+]1CC[C@H]1CNC(=O)c1ocnc1C ZINC001038130931 711799903 /nfs/dbraw/zinc/79/99/03/711799903.db2.gz BXEQYMQZVNNZCR-NSHDSACASA-N 1 1 247.298 0.810 20 30 BCEDMO C#CCC[N@@H+]1CC[C@@H]1CNC(=O)C1=COCCC1 ZINC001038116921 711800680 /nfs/dbraw/zinc/80/06/80/711800680.db2.gz SQKLEOCCPBJZMM-CYBMUJFWSA-N 1 1 248.326 0.895 20 30 BCEDMO CC#CCN1CC[C@@H]1CNC(=O)[C@@H]1CCC[N@H+]1C ZINC001038119350 711801477 /nfs/dbraw/zinc/80/14/77/711801477.db2.gz VVDGMGNQHBTILJ-OLZOCXBDSA-N 1 1 249.358 0.294 20 30 BCEDMO C=CC[N@H+]1C[C@@H](O)[C@H](NC(=O)c2ccco2)C1 ZINC001076688005 711808072 /nfs/dbraw/zinc/80/80/72/711808072.db2.gz WBSMLDDQVFSWCF-NXEZZACHSA-N 1 1 236.271 0.241 20 30 BCEDMO C=CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2ccco2)C1 ZINC001076688005 711808073 /nfs/dbraw/zinc/80/80/73/711808073.db2.gz WBSMLDDQVFSWCF-NXEZZACHSA-N 1 1 236.271 0.241 20 30 BCEDMO C#CCC[N@H+]1C[C@@H](O)[C@H](NC(=O)c2ccco2)C1 ZINC001076688914 711808214 /nfs/dbraw/zinc/80/82/14/711808214.db2.gz LKDSOHSYCBEBLM-GHMZBOCLSA-N 1 1 248.282 0.078 20 30 BCEDMO 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/nfs/dbraw/zinc/03/05/62/345030562.db2.gz BOYAUNREALCOSP-UHFFFAOYSA-N 1 1 217.700 0.872 20 30 BCEDMO CC(C)[C@H](C#N)NC(=O)[C@H](C)[NH+]1CC(C)C1 ZINC000569623085 345039099 /nfs/dbraw/zinc/03/90/99/345039099.db2.gz JNMXURLQGKVXRR-QWRGUYRKSA-N 1 1 223.320 0.991 20 30 BCEDMO CC#CCC[N@H+]1C[C@@H](C(N)=O)CC[C@@H]1C ZINC000155403673 345079291 /nfs/dbraw/zinc/07/92/91/345079291.db2.gz LCGOZLXKHVCAOG-QWRGUYRKSA-N 1 1 208.305 0.986 20 30 BCEDMO CC(C)(C#N)CC[NH+]1CCN(C(=O)CO)CC1 ZINC000305778293 534986487 /nfs/dbraw/zinc/98/64/87/534986487.db2.gz MFWSXYJHCCJQEU-UHFFFAOYSA-N 1 1 239.319 0.063 20 30 BCEDMO C=CCC[C@@H](O)C[N@@H+]1CCNC(=O)[C@@H]1C ZINC000126485634 345121586 /nfs/dbraw/zinc/12/15/86/345121586.db2.gz CXFNMPNAIJQVEU-VHSXEESVSA-N 1 1 212.293 0.134 20 30 BCEDMO C=CCC[C@@H](O)C[N@H+]1CCNC(=O)[C@@H]1C ZINC000126485634 345121588 /nfs/dbraw/zinc/12/15/88/345121588.db2.gz CXFNMPNAIJQVEU-VHSXEESVSA-N 1 1 212.293 0.134 20 30 BCEDMO C=C(C)C[N@@H+]1CC[C@@H](S(=O)(=O)NC)C1 ZINC000155890238 345112712 /nfs/dbraw/zinc/11/27/12/345112712.db2.gz YMWLXDLKTMCIHZ-SECBINFHSA-N 1 1 218.322 0.186 20 30 BCEDMO CC[C@H]1CN(C(=O)CC#N)CC[N@H+]1C[C@H](C)O ZINC000408320232 345145669 /nfs/dbraw/zinc/14/56/69/345145669.db2.gz NTXDAHZJCRESPL-QWRGUYRKSA-N 1 1 239.319 0.204 20 30 BCEDMO CN(CC#N)C(=O)[C@H]1C[C@H]2CCCC[N@H+]2C1 ZINC000080611101 345355861 /nfs/dbraw/zinc/35/58/61/345355861.db2.gz DAEFDHVIFYOYJC-WDEREUQCSA-N 1 1 221.304 0.843 20 30 BCEDMO OC[C@@H]1C[C@@H](O)C[N@@H+]1CC#Cc1ccc(F)cc1 ZINC000248400069 345367553 /nfs/dbraw/zinc/36/75/53/345367553.db2.gz WUXNPABTLVFKMU-UONOGXRCSA-N 1 1 249.285 0.605 20 30 BCEDMO OC[C@@H]1C[C@@H](O)C[N@H+]1CC#Cc1ccc(F)cc1 ZINC000248400069 345367556 /nfs/dbraw/zinc/36/75/56/345367556.db2.gz WUXNPABTLVFKMU-UONOGXRCSA-N 1 1 249.285 0.605 20 30 BCEDMO CC(C)[N@@H+](C)CC(=O)N(CC#N)CC#N ZINC000299656663 534994273 /nfs/dbraw/zinc/99/42/73/534994273.db2.gz KMEHMSJYLIUHHD-UHFFFAOYSA-N 1 1 208.265 0.202 20 30 BCEDMO C=CCNC(=O)C[N@H+](C)[C@@H](CO)C(C)(C)C ZINC000134388951 345411682 /nfs/dbraw/zinc/41/16/82/345411682.db2.gz JXHOGTMCTNKEFG-JTQLQIEISA-N 1 1 228.336 0.627 20 30 BCEDMO C[C@@H](O)C[N@@H+](C)[C@@H](C)C(=O)N(C)CCC#N ZINC000159391843 345422798 /nfs/dbraw/zinc/42/27/98/345422798.db2.gz PIOPTFFZRZSARU-ZJUUUORDSA-N 1 1 227.308 0.060 20 30 BCEDMO C[N@@H+](CCC#N)CCCN1CCCC1=O ZINC000083217934 345504895 /nfs/dbraw/zinc/50/48/95/345504895.db2.gz ISSKAETVSHNCMB-UHFFFAOYSA-N 1 1 209.293 0.844 20 30 BCEDMO C[N@H+](CCC#N)CCCN1CCCC1=O ZINC000083217934 345504897 /nfs/dbraw/zinc/50/48/97/345504897.db2.gz ISSKAETVSHNCMB-UHFFFAOYSA-N 1 1 209.293 0.844 20 30 BCEDMO C=C(Cl)CNC(=O)[C@H]1C[N@H+](CC)CCO1 ZINC000081423085 345473807 /nfs/dbraw/zinc/47/38/07/345473807.db2.gz IDRIWKKLVJHYCA-SECBINFHSA-N 1 1 232.711 0.576 20 30 BCEDMO C=C(Cl)CNC(=O)[C@H]1C[N@@H+](CC)CCO1 ZINC000081423085 345473809 /nfs/dbraw/zinc/47/38/09/345473809.db2.gz IDRIWKKLVJHYCA-SECBINFHSA-N 1 1 232.711 0.576 20 30 BCEDMO C#CCNC(=O)[C@H](C)[N@H+]1CCC[C@@H]([C@H](C)O)C1 ZINC000089931883 345566141 /nfs/dbraw/zinc/56/61/41/345566141.db2.gz KWHYNZSBPMXIRB-SDDRHHMPSA-N 1 1 238.331 0.217 20 30 BCEDMO N#Cc1cc(C[N@@H+]2CCC[C@H]2CO)ccn1 ZINC000082669201 345664609 /nfs/dbraw/zinc/66/46/09/345664609.db2.gz GRPNWAMMJXRNHT-LBPRGKRZSA-N 1 1 217.272 0.910 20 30 BCEDMO CCCC[N@@H+](CCCO)CC(=O)NCC#N ZINC000182153684 347088162 /nfs/dbraw/zinc/08/81/62/347088162.db2.gz HRNZZHBUOGHNEU-UHFFFAOYSA-N 1 1 227.308 0.111 20 30 BCEDMO N#Cc1cc(C[N@@H+]2CC[C@@H](CC(N)=O)C2)ccn1 ZINC000588977901 345836912 /nfs/dbraw/zinc/83/69/12/345836912.db2.gz WVIQLXAYURCRBV-NSHDSACASA-N 1 1 244.298 0.651 20 30 BCEDMO C=C1CCN(C(=O)CN2CC[NH+](C)CC2)CC1 ZINC000601000567 345981007 /nfs/dbraw/zinc/98/10/07/345981007.db2.gz DMPZSMQXHOEIRS-UHFFFAOYSA-N 1 1 237.347 0.412 20 30 BCEDMO C=CCOCCNC(=O)C[C@@H]1CC[N@H+](C)C1 ZINC000635783929 346068692 /nfs/dbraw/zinc/06/86/92/346068692.db2.gz NBERACMLLOLMSB-NSHDSACASA-N 1 1 226.320 0.647 20 30 BCEDMO CNC(=O)[C@H]1CC[N@H+]([C@H](C)CCC#N)C1 ZINC000571048854 323105360 /nfs/dbraw/zinc/10/53/60/323105360.db2.gz AMRIJZBXLKFWJI-ZJUUUORDSA-N 1 1 209.293 0.747 20 30 BCEDMO C=CCNC(=O)N1CC[N@H+](C)C(C)(C)C1 ZINC000641734966 362663131 /nfs/dbraw/zinc/66/31/31/362663131.db2.gz COYDOUFAORXCPW-UHFFFAOYSA-N 1 1 211.309 0.908 20 30 BCEDMO C=CCC[C@@H](CO)NC(=O)C[C@@H]1CC[N@H+](C)C1 ZINC000636005078 346147754 /nfs/dbraw/zinc/14/77/54/346147754.db2.gz BEZCOZVPXGJWRM-RYUDHWBXSA-N 1 1 240.347 0.772 20 30 BCEDMO C=CCC[C@H](CO)NC(=O)[C@@H]1CCCC[N@@H+]1C ZINC000636006188 346148044 /nfs/dbraw/zinc/14/80/44/346148044.db2.gz WKCVCTXBWKZPCM-NEPJUHHUSA-N 1 1 240.347 0.914 20 30 BCEDMO C=CCCn1cc(C[NH2+][C@@H](CO)CC#CC)nn1 ZINC000641767237 362700954 /nfs/dbraw/zinc/70/09/54/362700954.db2.gz HSXCPZQLACAENJ-GFCCVEGCSA-N 1 1 248.330 0.718 20 30 BCEDMO C=C[C@H](CO)NC(=O)[C@H]1CC[N@H+]1C1CCCC1 ZINC000636228447 346361905 /nfs/dbraw/zinc/36/19/05/346361905.db2.gz DNPFTUZBXSKJBQ-ZYHUDNBSSA-N 1 1 238.331 0.666 20 30 BCEDMO C=C[C@H](CO)NC(=O)[C@@H]1CC[N@H+]1C1CCCC1 ZINC000636228446 346362056 /nfs/dbraw/zinc/36/20/56/346362056.db2.gz DNPFTUZBXSKJBQ-PWSUYJOCSA-N 1 1 238.331 0.666 20 30 BCEDMO CC#CC[C@@H](CO)[NH2+]Cc1ncnn1CC ZINC000641767630 362702330 /nfs/dbraw/zinc/70/23/30/362702330.db2.gz MYBFWDRGXRXVMK-JTQLQIEISA-N 1 1 222.292 0.162 20 30 BCEDMO CC#CC[C@@H](CO)[NH2+]Cc1nccnc1OC ZINC000641767501 362702608 /nfs/dbraw/zinc/70/26/08/362702608.db2.gz LLIQRMCZRIAPHJ-JTQLQIEISA-N 1 1 235.287 0.349 20 30 BCEDMO C=CCCC[N@@H+]1C[C@@H](O)C[C@@H]1C(=O)OC ZINC000163766266 166236450 /nfs/dbraw/zinc/23/64/50/166236450.db2.gz MWBVIJMVSRPZNI-VHSXEESVSA-N 1 1 213.277 0.561 20 30 BCEDMO C[N@@H+](CCNC(=O)[C@@]1(O)CCSC1)C1CC1 ZINC000328963948 537975512 /nfs/dbraw/zinc/97/55/12/537975512.db2.gz LPMTXGGTKIGEDF-LLVKDONJSA-N 1 1 244.360 0.905 20 30 BCEDMO CC#CC[N@@H+]1CCC[C@H](CS(=O)(=O)NC)C1 ZINC000626167018 346453940 /nfs/dbraw/zinc/45/39/40/346453940.db2.gz LNKZPBDDPKKGGI-NSHDSACASA-N 1 1 244.360 0.271 20 30 BCEDMO CC#CCNC(=O)N1CC[N@@H+](C)C(C)(C)C1 ZINC000641815091 362769149 /nfs/dbraw/zinc/76/91/49/362769149.db2.gz AGZHSURHGZVJBP-UHFFFAOYSA-N 1 1 223.320 0.745 20 30 BCEDMO N#CCN[C@H]1CCCC[C@H]1[NH+]1CCOCC1 ZINC000375475455 346555806 /nfs/dbraw/zinc/55/58/06/346555806.db2.gz YLQIZBQYPGWMCP-NWDGAFQWSA-N 1 1 223.320 0.743 20 30 BCEDMO C=C[C@H](C(=O)OC)N(C)C[C@H]1CCC[N@H+]1C ZINC000301052031 346575076 /nfs/dbraw/zinc/57/50/76/346575076.db2.gz VJQPJOVJUWXRDZ-GHMZBOCLSA-N 1 1 226.320 0.740 20 30 BCEDMO C[N@H+]1CC[C@@H]2CN(c3ncncc3C#N)C[C@@H]21 ZINC000580187957 346636134 /nfs/dbraw/zinc/63/61/34/346636134.db2.gz AOQLJQPFNMMNEP-KOLCDFICSA-N 1 1 229.287 0.489 20 30 BCEDMO C=C(C)C[NH+]1CCN(CC(=O)NC(C)C)CC1 ZINC000049973043 346715873 /nfs/dbraw/zinc/71/58/73/346715873.db2.gz ZMKZECGWXPMCDT-UHFFFAOYSA-N 1 1 239.363 0.705 20 30 BCEDMO C[N@H+]1C[C@H]2CCN(C(=O)CSCC#N)[C@@H]2C1 ZINC000590043511 346766403 /nfs/dbraw/zinc/76/64/03/346766403.db2.gz BDCXCJKOTDUUJM-NXEZZACHSA-N 1 1 239.344 0.406 20 30 BCEDMO C[N@H+]1C[C@@H]2CCN(C(=O)c3ccc(C#N)[nH]3)[C@@H]2C1 ZINC000590046998 346767362 /nfs/dbraw/zinc/76/73/62/346767362.db2.gz RVCSPOILAQYRKV-JOYOIKCWSA-N 1 1 244.298 0.662 20 30 BCEDMO C[NH+]1CCN(C(=O)CC2(C#N)CC2)CC1 ZINC000590124468 346777667 /nfs/dbraw/zinc/77/76/67/346777667.db2.gz FAVJOUUBTOZVGO-UHFFFAOYSA-N 1 1 207.277 0.454 20 30 BCEDMO C[C@@H](CCC#N)C[N@H+]1CCN(CCO)[C@H](C)C1 ZINC000589822790 346739584 /nfs/dbraw/zinc/73/95/84/346739584.db2.gz TZBOBKYUMQWEKO-QWHCGFSZSA-N 1 1 239.363 0.925 20 30 BCEDMO C[N@H+]1C[C@H]2CCN(C(=O)c3c[nH]c(C#N)c3)[C@H]2C1 ZINC000589941368 346754291 /nfs/dbraw/zinc/75/42/91/346754291.db2.gz DVWYBSBICIIUNE-SKDRFNHKSA-N 1 1 244.298 0.662 20 30 BCEDMO C[N@H+]1C[C@H]2CCN(CCOCCC#N)[C@H]2C1 ZINC000590183969 346788556 /nfs/dbraw/zinc/78/85/56/346788556.db2.gz LDBYMAXBZUOAEY-NEPJUHHUSA-N 1 1 223.320 0.553 20 30 BCEDMO CN1C[C@H]2CC[N@H+](CCOCCC#N)[C@H]2C1 ZINC000590183969 346788558 /nfs/dbraw/zinc/78/85/58/346788558.db2.gz LDBYMAXBZUOAEY-NEPJUHHUSA-N 1 1 223.320 0.553 20 30 BCEDMO CN1C[C@H]2CC[N@@H+](CCOCCC#N)[C@H]2C1 ZINC000590183969 346788560 /nfs/dbraw/zinc/78/85/60/346788560.db2.gz LDBYMAXBZUOAEY-NEPJUHHUSA-N 1 1 223.320 0.553 20 30 BCEDMO CC#CCC[N@@H+]1CCN2C(=O)OC[C@H]2C1 ZINC000363838498 347114512 /nfs/dbraw/zinc/11/45/12/347114512.db2.gz SZMVEUQVLWDACE-SNVBAGLBSA-N 1 1 208.261 0.536 20 30 BCEDMO CC#CCC[N@H+]1CCN2C(=O)OC[C@H]2C1 ZINC000363838498 347114516 /nfs/dbraw/zinc/11/45/16/347114516.db2.gz SZMVEUQVLWDACE-SNVBAGLBSA-N 1 1 208.261 0.536 20 30 BCEDMO N#CCNC(=O)C[N@H+]1CC[C@@H]2CCCC[C@@H]21 ZINC000108857899 347209002 /nfs/dbraw/zinc/20/90/02/347209002.db2.gz MHKTULLLTYQHBD-QWRGUYRKSA-N 1 1 221.304 0.891 20 30 BCEDMO CC[C@H](CC#N)NCC(=O)N1CC[NH+](C)CC1 ZINC000582071012 347172804 /nfs/dbraw/zinc/17/28/04/347172804.db2.gz DXDPAYMQMHECIX-LLVKDONJSA-N 1 1 238.335 0.042 20 30 BCEDMO C=CC[N@@H+]1CC[C@H](n2cc(C(=O)OC)nn2)C1 ZINC000363912128 347174903 /nfs/dbraw/zinc/17/49/03/347174903.db2.gz WRCAFWHSFWTXFC-VIFPVBQESA-N 1 1 236.275 0.498 20 30 BCEDMO C=CCCC(=O)N1CC[NH+]([C@H]2CCOC2)CC1 ZINC000363922533 347182885 /nfs/dbraw/zinc/18/28/85/347182885.db2.gz QRKATEBMWQOLAL-LBPRGKRZSA-N 1 1 238.331 0.886 20 30 BCEDMO CN(C[C@H]1CCC[N@H+]1C)c1cnc(C#N)cn1 ZINC000092631043 347214560 /nfs/dbraw/zinc/21/45/60/347214560.db2.gz GIRMYJHAAWXHIY-LLVKDONJSA-N 1 1 231.303 0.879 20 30 BCEDMO C#C[C@@H](C)NC(=O)NC[C@@H](C)[N@@H+](C)C1CC1 ZINC000186007529 347222149 /nfs/dbraw/zinc/22/21/49/347222149.db2.gz HOBIXXBOUBNMAD-NXEZZACHSA-N 1 1 223.320 0.790 20 30 BCEDMO CN1CC[C@H]([N@H+]2CCC[C@H](CC#N)C2)C1=O ZINC000397600232 347229892 /nfs/dbraw/zinc/22/98/92/347229892.db2.gz LQHASOFCEMALGT-MNOVXSKESA-N 1 1 221.304 0.843 20 30 BCEDMO C=C(C)C[N@@H+]1CCCN(CC(=O)NC)CC1 ZINC000364025152 347239567 /nfs/dbraw/zinc/23/95/67/347239567.db2.gz HWMRGUYAXMJEMX-UHFFFAOYSA-N 1 1 225.336 0.316 20 30 BCEDMO N#CCC[C@H](C#N)C[N@H+]1C[C@H](O)C2(CC2)C1 ZINC000364418031 347417755 /nfs/dbraw/zinc/41/77/55/347417755.db2.gz SAKOZWMYZHSUFP-MNOVXSKESA-N 1 1 219.288 0.887 20 30 BCEDMO 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BCEDMO CC[N@H+]1CCN(c2nccnc2C#N)C[C@H]1C ZINC000247602561 384396251 /nfs/dbraw/zinc/39/62/51/384396251.db2.gz LERVQOWUCWTMHY-SNVBAGLBSA-N 1 1 231.303 0.879 20 30 BCEDMO C[C@H](C#N)CNC(=O)N1C[C@@H](C)[N@H+](C)[C@@H](C)C1 ZINC000556740546 384467957 /nfs/dbraw/zinc/46/79/57/384467957.db2.gz AYPPFABAIPZYOD-MXWKQRLJSA-N 1 1 238.335 0.880 20 30 BCEDMO C#CCCNC(=O)[C@@H]1C[N@@H+](C(C)C)CCO1 ZINC000367481314 533065153 /nfs/dbraw/zinc/06/51/53/533065153.db2.gz SQBLCNDUOWZXLY-NSHDSACASA-N 1 1 224.304 0.235 20 30 BCEDMO CC#CC[N@H+]1CCC[C@H](CNC(C)=O)C1 ZINC000159729008 384480901 /nfs/dbraw/zinc/48/09/01/384480901.db2.gz YVMOSHOAMXWCFK-GFCCVEGCSA-N 1 1 208.305 0.858 20 30 BCEDMO C#CCN(CC#CC)CC[N@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000490924174 384497379 /nfs/dbraw/zinc/49/73/79/384497379.db2.gz ODMYWVIKYWRTKT-GASCZTMLSA-N 1 1 246.354 0.808 20 30 BCEDMO C#CCN(CC#CC)CC[N@@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000490924174 384497383 /nfs/dbraw/zinc/49/73/83/384497383.db2.gz ODMYWVIKYWRTKT-GASCZTMLSA-N 1 1 246.354 0.808 20 30 BCEDMO C=C(C)CC[N@@H+]1CCC[C@H](S(=O)(=O)NC)C1 ZINC000556811740 384498488 /nfs/dbraw/zinc/49/84/88/384498488.db2.gz HKOQMZPFCGOYSB-NSHDSACASA-N 1 1 246.376 0.966 20 30 BCEDMO C=CCC[N@@H+]1CC[C@H](S(=O)(=O)NC)C1 ZINC000533545432 384529558 /nfs/dbraw/zinc/52/95/58/384529558.db2.gz XGTQRDZXFOYEOS-VIFPVBQESA-N 1 1 218.322 0.186 20 30 BCEDMO C#CCCS(=O)(=O)N1CCC[N@H+](CC)CC1 ZINC000377299974 533074098 /nfs/dbraw/zinc/07/40/98/533074098.db2.gz KOMUZGUPLDNKGZ-UHFFFAOYSA-N 1 1 244.360 0.367 20 30 BCEDMO C=CCCC[N@H+](C)CC(=O)N1CCOCC1 ZINC000117882065 384606872 /nfs/dbraw/zinc/60/68/72/384606872.db2.gz BWQMBAGITCHQDB-UHFFFAOYSA-N 1 1 226.320 0.743 20 30 BCEDMO CCN(CCC#N)C(=O)C[N@@H+](CCO)C(C)C ZINC000176363265 384612396 /nfs/dbraw/zinc/61/23/96/384612396.db2.gz ULOZJHQQTJSKCP-UHFFFAOYSA-N 1 1 241.335 0.451 20 30 BCEDMO CO[C@H]1C[C@@H](C(=O)N[C@H](C)CC#N)[N@H+](C)C1 ZINC000408037005 384597499 /nfs/dbraw/zinc/59/74/99/384597499.db2.gz XLPGEVSXOIIRKL-UTLUCORTSA-N 1 1 225.292 0.124 20 30 BCEDMO CO[C@H]1C[C@@H](C(=O)N[C@H](C)CC#N)[N@@H+](C)C1 ZINC000408037005 384597504 /nfs/dbraw/zinc/59/75/04/384597504.db2.gz XLPGEVSXOIIRKL-UTLUCORTSA-N 1 1 225.292 0.124 20 30 BCEDMO C#CC[C@H](C)NC(=O)NCCC[N@@H+](C)CC#C ZINC000491801029 384764385 /nfs/dbraw/zinc/76/43/85/384764385.db2.gz BQHRJQNOODEAAT-LBPRGKRZSA-N 1 1 235.331 0.653 20 30 BCEDMO C=CCCS(=O)(=O)N1CC[C@H]2C[N@H+](C)C[C@@H]21 ZINC000644298928 384810208 /nfs/dbraw/zinc/81/02/08/384810208.db2.gz IBOMUXZOTMLFDY-QWRGUYRKSA-N 1 1 244.360 0.528 20 30 BCEDMO C=C[C@H](O)C(=O)NC[C@H]1CC[N@H+](CC(C)C)C1 ZINC000646903291 384852351 /nfs/dbraw/zinc/85/23/51/384852351.db2.gz GUORJYKNSMJHQX-NEPJUHHUSA-N 1 1 240.347 0.627 20 30 BCEDMO C[N@@H+](CCOCCO)CCC(C)(C)C#N ZINC000301046953 384853317 /nfs/dbraw/zinc/85/33/17/384853317.db2.gz PCQXDPDCDNULGA-UHFFFAOYSA-N 1 1 214.309 0.867 20 30 BCEDMO C#CCN(C)[C@H](C)C(=O)N1CC[NH+](CC)CC1 ZINC000192230194 384915464 /nfs/dbraw/zinc/91/54/64/384915464.db2.gz RQRHJSQOYLDKCJ-GFCCVEGCSA-N 1 1 237.347 0.104 20 30 BCEDMO C=CC[NH+](CC=C)[C@@H](C)C(=O)NCC(=O)OC ZINC000297846207 384966662 /nfs/dbraw/zinc/96/66/62/384966662.db2.gz KXQXNFBNFWLFPX-JTQLQIEISA-N 1 1 240.303 0.338 20 30 BCEDMO C#C[C@H]1COCCN1CCn1cc[nH+]c1C ZINC000491483442 384988985 /nfs/dbraw/zinc/98/89/85/384988985.db2.gz BVWXUADXNZCDHN-LBPRGKRZSA-N 1 1 219.288 0.526 20 30 BCEDMO C#CC[N@H+](C)CCCNC(=O)Cc1ccnn1C ZINC000293912815 533099462 /nfs/dbraw/zinc/09/94/62/533099462.db2.gz GGQAYYLEVKGYMO-UHFFFAOYSA-N 1 1 248.330 0.034 20 30 BCEDMO Cc1nnc(CO[NH+]=C(N)C(C)C)n1C ZINC000128549941 385049384 /nfs/dbraw/zinc/04/93/84/385049384.db2.gz KUADQXGSLRLSOB-UHFFFAOYSA-N 1 1 211.269 0.568 20 30 BCEDMO C[C@@H](CC#N)NC(=O)C[N@H+]1CC[C@H](C)C1 ZINC000557595624 385032405 /nfs/dbraw/zinc/03/24/05/385032405.db2.gz IBWHBRZCRVEJJT-UWVGGRQHSA-N 1 1 209.293 0.747 20 30 BCEDMO C#CC[N@@H+](C)CCCNC(=O)N1CCCO1 ZINC000297188137 533102199 /nfs/dbraw/zinc/10/21/99/533102199.db2.gz BXIKYQKKAANRTM-UHFFFAOYSA-N 1 1 225.292 0.288 20 30 BCEDMO C#CC[N@@H+](C)CCCNC(=O)NCC(=C)C ZINC000296678237 533104262 /nfs/dbraw/zinc/10/42/62/533104262.db2.gz CCCGTTSBOZOBQP-UHFFFAOYSA-N 1 1 223.320 0.817 20 30 BCEDMO C=C(C)COCC[NH2+]Cc1cn(C)nn1 ZINC000131389121 385086882 /nfs/dbraw/zinc/08/68/82/385086882.db2.gz HJNVTTUAPMHMRK-UHFFFAOYSA-N 1 1 210.281 0.497 20 30 BCEDMO CCN(CC#N)C(=O)[C@@H]1C[C@H](OC)C[N@@H+]1C ZINC000408049189 385185540 /nfs/dbraw/zinc/18/55/40/385185540.db2.gz WNGGSYOAUAFDBP-UWVGGRQHSA-N 1 1 225.292 0.078 20 30 BCEDMO CCN(CC#N)C(=O)[C@@H]1C[C@H](OC)C[N@H+]1C ZINC000408049189 385185545 /nfs/dbraw/zinc/18/55/45/385185545.db2.gz WNGGSYOAUAFDBP-UWVGGRQHSA-N 1 1 225.292 0.078 20 30 BCEDMO C=CCC[C@@H](O)C[N@@H+]1CCOC[C@H]1C[C@H](C)O ZINC000157361562 385150295 /nfs/dbraw/zinc/15/02/95/385150295.db2.gz SAKRWOMKZLNADX-YNEHKIRRSA-N 1 1 243.347 0.785 20 30 BCEDMO C[C@@H](C(=O)N(C)CCC#N)[N@H+]1CC[C@@](C)(O)C1 ZINC000177981142 385158204 /nfs/dbraw/zinc/15/82/04/385158204.db2.gz ZOJNZKNWQVOIHP-CMPLNLGQSA-N 1 1 239.319 0.204 20 30 BCEDMO C#C[C@H](C)[NH2+]Cc1cn2cccnc2n1 ZINC000298103785 385159935 /nfs/dbraw/zinc/15/99/35/385159935.db2.gz NSCBMBPOYFNMJH-VIFPVBQESA-N 1 1 200.245 0.841 20 30 BCEDMO C#CC[N@@H+](C)CCCNC(=O)c1ccco1 ZINC000294026213 533107524 /nfs/dbraw/zinc/10/75/24/533107524.db2.gz RCPKQTPFHMDNGE-UHFFFAOYSA-N 1 1 220.272 0.965 20 30 BCEDMO COCC#CCN1CC[C@]2(CC[N@@H+](C)C2)C1 ZINC000644784207 385169384 /nfs/dbraw/zinc/16/93/84/385169384.db2.gz GDWBIMQHQOAOFZ-ZDUSSCGKSA-N 1 1 222.332 0.664 20 30 BCEDMO C#CCNC(=O)CCN[C@H]1CC[N@H+]2CCCC[C@H]12 ZINC000491633446 385263829 /nfs/dbraw/zinc/26/38/29/385263829.db2.gz QDHJSHZHJSHCLT-QWHCGFSZSA-N 1 1 249.358 0.342 20 30 BCEDMO C#CCNC(=O)CC[NH2+][C@H]1CCN2CCCC[C@H]12 ZINC000491633446 385263841 /nfs/dbraw/zinc/26/38/41/385263841.db2.gz QDHJSHZHJSHCLT-QWHCGFSZSA-N 1 1 249.358 0.342 20 30 BCEDMO C=CC[C@H](CO)[NH2+]Cc1ncnn1C(C)C ZINC000320668490 385267026 /nfs/dbraw/zinc/26/70/26/385267026.db2.gz RWRZXGWGWQCZFY-SNVBAGLBSA-N 1 1 224.308 0.886 20 30 BCEDMO C[C@@H]1C[N@H+]([C@@H]2CC[C@H](C#N)C2)C[C@H]1C(N)=O ZINC000407995938 385336876 /nfs/dbraw/zinc/33/68/76/385336876.db2.gz JPNBXZZWQRULSQ-LMLFDSFASA-N 1 1 221.304 0.732 20 30 BCEDMO C[N@H+]1CCO[C@@H]2CN(c3cccc(C#N)n3)C[C@H]21 ZINC000407995704 385336944 /nfs/dbraw/zinc/33/69/44/385336944.db2.gz IULCJMRLAGUISP-VXGBXAGGSA-N 1 1 244.298 0.472 20 30 BCEDMO C#CC(C)(C)[N@@H+](C)CCC(=O)N1CCOCC1 ZINC000491315713 385340718 /nfs/dbraw/zinc/34/07/18/385340718.db2.gz PUCMCMBJCPMULY-UHFFFAOYSA-N 1 1 238.331 0.579 20 30 BCEDMO C#C[C@@H](C)N(C)C(=O)[C@@H]1C[N@H+](CC)CCO1 ZINC000491666332 385420282 /nfs/dbraw/zinc/42/02/82/385420282.db2.gz VVJORCKGIIQUFW-MNOVXSKESA-N 1 1 224.304 0.187 20 30 BCEDMO C#C[C@@H](C)N(C)C(=O)[C@@H]1C[N@@H+](CC)CCO1 ZINC000491666332 385420284 /nfs/dbraw/zinc/42/02/84/385420284.db2.gz VVJORCKGIIQUFW-MNOVXSKESA-N 1 1 224.304 0.187 20 30 BCEDMO C#CC[NH+](CC#C)CC[C@@H]1CCOC1=O ZINC000120791641 533119485 /nfs/dbraw/zinc/11/94/85/533119485.db2.gz DJXJBMVSIDRLMO-LLVKDONJSA-N 1 1 205.257 0.508 20 30 BCEDMO C#CCNC(=O)NCC[C@H]1CCC[N@H+](C)C1 ZINC000491372214 385460824 /nfs/dbraw/zinc/46/08/24/385460824.db2.gz IPKFHMDFGIJHII-LLVKDONJSA-N 1 1 223.320 0.651 20 30 BCEDMO C#CCN(CC#N)C(=O)[C@H]1C[C@@H]2CCCC[N@H+]2C1 ZINC000368532382 533125630 /nfs/dbraw/zinc/12/56/30/533125630.db2.gz YMZDTTKIDAHZOL-STQMWFEESA-N 1 1 245.326 0.846 20 30 BCEDMO C=CCCC[N@H+](C)CCNS(C)(=O)=O ZINC000172180649 385523881 /nfs/dbraw/zinc/52/38/81/385523881.db2.gz JCWZBTJRNILZOU-UHFFFAOYSA-N 1 1 220.338 0.434 20 30 BCEDMO N#CC[C@]1(O)CC[N@@H+](C[C@@H]2CCCO2)C1 ZINC000592146216 385567718 /nfs/dbraw/zinc/56/77/18/385567718.db2.gz AJONGHHIXVAUHO-QWRGUYRKSA-N 1 1 210.277 0.516 20 30 BCEDMO CSCC[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592147140 385568224 /nfs/dbraw/zinc/56/82/24/385568224.db2.gz MBRLYYZIQCABHS-VIFPVBQESA-N 1 1 200.307 0.700 20 30 BCEDMO CC(C)OC[C@@H](O)C[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592146262 385568334 /nfs/dbraw/zinc/56/83/34/385568334.db2.gz ASSXSFWZIKEGLS-RYUDHWBXSA-N 1 1 242.319 0.123 20 30 BCEDMO C[C@H]1C[N@@H+](CCO)CCN1c1ccnc(C#N)c1 ZINC000450959973 385599723 /nfs/dbraw/zinc/59/97/23/385599723.db2.gz ZIIKPCZMCXWVCH-NSHDSACASA-N 1 1 246.314 0.456 20 30 BCEDMO N#CC[C@@H]1CCC[N@H+](CCN2C(=O)CCC2=O)C1 ZINC000595611944 385634460 /nfs/dbraw/zinc/63/44/60/385634460.db2.gz PUCSMHNCTUUDIV-NSHDSACASA-N 1 1 249.314 0.761 20 30 BCEDMO CNC(=O)NC(=O)[C@H](C)[NH2+][C@@H]1CCC[C@@H]1C#N ZINC000408198116 385611151 /nfs/dbraw/zinc/61/11/51/385611151.db2.gz LLQSDIGJZVUSCA-DJLDLDEBSA-N 1 1 238.291 0.112 20 30 BCEDMO C[N@@H+]1CCO[C@@H](C(=O)N2CC[C@@](C)(C#N)C2)C1 ZINC000598409732 385612377 /nfs/dbraw/zinc/61/23/77/385612377.db2.gz QRVKRPFXXOJBJM-PWSUYJOCSA-N 1 1 237.303 0.079 20 30 BCEDMO C[N@H+]1CCO[C@@H](C(=O)N2CC[C@@](C)(C#N)C2)C1 ZINC000598409732 385612380 /nfs/dbraw/zinc/61/23/80/385612380.db2.gz QRVKRPFXXOJBJM-PWSUYJOCSA-N 1 1 237.303 0.079 20 30 BCEDMO CCCNC(=O)C[NH2+][C@@H]1CCC[C@H]1C#N ZINC000054825307 385665600 /nfs/dbraw/zinc/66/56/00/385665600.db2.gz MXJCMZBAWXHXRV-VHSXEESVSA-N 1 1 209.293 0.794 20 30 BCEDMO C#CCNC(NC[C@H](C1CC1)N(C)C)=[NH+]C ZINC000262611031 533140553 /nfs/dbraw/zinc/14/05/53/533140553.db2.gz JFVQTKRWKAOOPY-LLVKDONJSA-N 1 1 222.336 0.125 20 30 BCEDMO C[C@@H]1[C@H](C)[N@H+](C)CCN1S(=O)(=O)CCC#N ZINC000408457201 385706073 /nfs/dbraw/zinc/70/60/73/385706073.db2.gz AKRHLLUWIRRERT-VHSXEESVSA-N 1 1 245.348 0.254 20 30 BCEDMO C[C@@H]1[C@H](C)[N@@H+](C)CCN1S(=O)(=O)CCC#N ZINC000408457201 385706075 /nfs/dbraw/zinc/70/60/75/385706075.db2.gz AKRHLLUWIRRERT-VHSXEESVSA-N 1 1 245.348 0.254 20 30 BCEDMO C#CCNC(NCc1cn[nH]c1C)=[NH+]C ZINC000262629916 533141032 /nfs/dbraw/zinc/14/10/32/533141032.db2.gz VPAPHGAHZLNPSM-UHFFFAOYSA-N 1 1 205.265 0.016 20 30 BCEDMO C#CCNC(N[C@@H]1CN(C2CC2)C[C@@H]1C)=[NH+]C ZINC000261776028 533141290 /nfs/dbraw/zinc/14/12/90/533141290.db2.gz OROZZOZUHQWLHH-CMPLNLGQSA-N 1 1 234.347 0.267 20 30 BCEDMO CC[C@H]1[C@H](C)CC[N@H+]1CC(=O)NCC#N ZINC000185662958 385731594 /nfs/dbraw/zinc/73/15/94/385731594.db2.gz AOCMMKYLQCHNEV-ZJUUUORDSA-N 1 1 209.293 0.747 20 30 BCEDMO C#CCNC(=O)[C@H](C)N1CCC[C@H]2C[N@@H+](C)C[C@H]21 ZINC000491742949 385763305 /nfs/dbraw/zinc/76/33/05/385763305.db2.gz XBLFZDXZTRFYQZ-RWMBFGLXSA-N 1 1 249.358 0.150 20 30 BCEDMO C[C@H](CCC#N)C[N@@H+](C)[C@H]1CCNC1=O ZINC000602494960 385794737 /nfs/dbraw/zinc/79/47/37/385794737.db2.gz SHQOUAOZJWSKGB-ZJUUUORDSA-N 1 1 209.293 0.747 20 30 BCEDMO COCC#CC[N@@H+]1C[C@H](CO)C[C@H](C)C1 ZINC000643253734 385990998 /nfs/dbraw/zinc/99/09/98/385990998.db2.gz MMDMFAUPQMPDJL-NWDGAFQWSA-N 1 1 211.305 0.587 20 30 BCEDMO CCC#C[C@@H](C)[N@H+]1CC[C@H](NC(C)=O)C1 ZINC000643254193 385992748 /nfs/dbraw/zinc/99/27/48/385992748.db2.gz ACUXYRSJKBBWMD-PWSUYJOCSA-N 1 1 208.305 0.999 20 30 BCEDMO CN(CCC#N)C[C@H](O)C[N@H+]1CC[C@@H]1C1CC1 ZINC000414143285 385992881 /nfs/dbraw/zinc/99/28/81/385992881.db2.gz LJIXMEYMNSEGAF-QWHCGFSZSA-N 1 1 237.347 0.677 20 30 BCEDMO C=CCNC(=O)C[NH2+]Cc1cncn1C(C)C ZINC000393876777 385946108 /nfs/dbraw/zinc/94/61/08/385946108.db2.gz HUHIBTMMMNQKBJ-UHFFFAOYSA-N 1 1 236.319 0.856 20 30 BCEDMO C=C(C)[C@@H](CO)[N@H+]1CCC(F)(F)[C@H](CO)C1 ZINC000643387575 385948238 /nfs/dbraw/zinc/94/82/38/385948238.db2.gz UJQIQDFMFRWLFB-VHSXEESVSA-N 1 1 235.274 0.873 20 30 BCEDMO C#CC[N@@H+]1CCC[C@@H]1Cn1nc(C)nc1C ZINC000368688320 533154616 /nfs/dbraw/zinc/15/46/16/533154616.db2.gz ILMZZGLBRSAXLD-GFCCVEGCSA-N 1 1 218.304 0.993 20 30 BCEDMO C#CC[N@@H+]1CCCC[C@@H]1[C@@H]1CNC(=O)C1 ZINC000372853886 533152545 /nfs/dbraw/zinc/15/25/45/533152545.db2.gz BTLYCBUXXBHZDV-WDEREUQCSA-N 1 1 206.289 0.610 20 30 BCEDMO C#CCNC(=O)CC[NH2+][C@@H](C)c1ccon1 ZINC000393924267 386087851 /nfs/dbraw/zinc/08/78/51/386087851.db2.gz PNZRSXYTRVSZFC-VIFPVBQESA-N 1 1 221.260 0.465 20 30 BCEDMO C[C@H](C#N)C(=O)NCC[N@H+]1CCC[C@@H](C)C1 ZINC000345838878 386123073 /nfs/dbraw/zinc/12/30/73/386123073.db2.gz HUDMLYILOOWHPK-GHMZBOCLSA-N 1 1 223.320 0.994 20 30 BCEDMO CO[C@]1(C)CCC[N@@H+](CC(=O)NCC#N)CC1 ZINC000408345897 386153704 /nfs/dbraw/zinc/15/37/04/386153704.db2.gz FRTZAZAOOMKPOP-GFCCVEGCSA-N 1 1 239.319 0.517 20 30 BCEDMO C=CCNC(=O)[C@H](C)[N@H+]1CC[C@H](O)[C@@H](C)C1 ZINC000164645071 386175320 /nfs/dbraw/zinc/17/53/20/386175320.db2.gz NRWWKUPDQUEPAU-DCAQKATOSA-N 1 1 226.320 0.380 20 30 BCEDMO C[N@@H+](CCNC(=O)c1cc(C#N)c[nH]1)C1CC1 ZINC000267160358 386138589 /nfs/dbraw/zinc/13/85/89/386138589.db2.gz KEUQEKRUMBQPKW-UHFFFAOYSA-N 1 1 232.287 0.710 20 30 BCEDMO N#CCCC[N@@H+]1CC[C@]2(CNC(=O)C2)C1 ZINC000408402708 386203387 /nfs/dbraw/zinc/20/33/87/386203387.db2.gz PYZJAOHTONSAHV-NSHDSACASA-N 1 1 207.277 0.502 20 30 BCEDMO CC(C)[N@@H+]1CCO[C@@H](C(=O)NC2(C#N)CC2)C1 ZINC000366802119 386205797 /nfs/dbraw/zinc/20/57/97/386205797.db2.gz GZZHAKKZWCXZJY-SNVBAGLBSA-N 1 1 237.303 0.268 20 30 BCEDMO CC(C)[N@H+]1CCO[C@@H](C(=O)NC2(C#N)CC2)C1 ZINC000366802119 386205799 /nfs/dbraw/zinc/20/57/99/386205799.db2.gz GZZHAKKZWCXZJY-SNVBAGLBSA-N 1 1 237.303 0.268 20 30 BCEDMO CC[N@@H+](CCCO)CC(=O)NC1(C#N)CCC1 ZINC000347029471 386220206 /nfs/dbraw/zinc/22/02/06/386220206.db2.gz IJYPEJRAAKKTNF-UHFFFAOYSA-N 1 1 239.319 0.253 20 30 BCEDMO C[C@@H](C#N)S(=O)(=O)N[C@@H]1CCC[N@@H+](C)[C@@H]1C ZINC000416457501 386310828 /nfs/dbraw/zinc/31/08/28/386310828.db2.gz OHPSWOKHWSHUTE-IVZWLZJFSA-N 1 1 245.348 0.301 20 30 BCEDMO CC(C)(C#N)CC[N@H+]1CCN2CCOC[C@@H]2C1 ZINC000347235602 386275845 /nfs/dbraw/zinc/27/58/45/386275845.db2.gz SGXBWYSENCYFIG-LBPRGKRZSA-N 1 1 237.347 0.943 20 30 BCEDMO C=C(C)C[N@H+](C)CC(=O)N(C)CC(=O)OCC ZINC000181255001 386341294 /nfs/dbraw/zinc/34/12/94/386341294.db2.gz IVCDGUBKLRSTCC-UHFFFAOYSA-N 1 1 242.319 0.516 20 30 BCEDMO C=C(C)C[N@H+](C)CCC(=O)NC(=O)NC ZINC000181260143 386344810 /nfs/dbraw/zinc/34/48/10/386344810.db2.gz LCUWEMUAAJKUOG-UHFFFAOYSA-N 1 1 213.281 0.340 20 30 BCEDMO C=C(C)C[N@H+](C)CC(=O)NC(=O)NC1CC1 ZINC000181287648 386346722 /nfs/dbraw/zinc/34/67/22/386346722.db2.gz BZJJXINHADJQPF-UHFFFAOYSA-N 1 1 225.292 0.483 20 30 BCEDMO C=C(C)C[N@@H+](C)CC(=O)N[C@H](C)C(=O)N(C)C ZINC000181303892 386347531 /nfs/dbraw/zinc/34/75/31/386347531.db2.gz CEJIMYRUZWDBEX-SNVBAGLBSA-N 1 1 241.335 0.087 20 30 BCEDMO C=C(C)C[N@H+](C)CC(=O)N[C@H](C)C(=O)N(C)C ZINC000181303892 386347538 /nfs/dbraw/zinc/34/75/38/386347538.db2.gz CEJIMYRUZWDBEX-SNVBAGLBSA-N 1 1 241.335 0.087 20 30 BCEDMO CC(C)(C#N)CC[N@H+]1[C@@H](CO)CC[C@H]1CO ZINC000347319261 386357545 /nfs/dbraw/zinc/35/75/45/386357545.db2.gz VHFXULYEWGMPRV-PHIMTYICSA-N 1 1 226.320 0.744 20 30 BCEDMO C=CCNC(=O)C[N@@H+]1C[C@H](O)CC[C@H]1C ZINC000399178494 386437046 /nfs/dbraw/zinc/43/70/46/386437046.db2.gz RINZLEZFMPPKRF-NXEZZACHSA-N 1 1 212.293 0.134 20 30 BCEDMO C=CCC[C@@H](O)C[N@@H+]1CCSC[C@H]1CO ZINC000347481538 386435813 /nfs/dbraw/zinc/43/58/13/386435813.db2.gz OZCRWTUSCHSZEX-GHMZBOCLSA-N 1 1 231.361 0.723 20 30 BCEDMO C#CC[N@@H+](C)CCN1C(=O)NC2(CCCC2)C1=O ZINC000192238524 386487265 /nfs/dbraw/zinc/48/72/65/386487265.db2.gz UULBFQDFDVNMSG-UHFFFAOYSA-N 1 1 249.314 0.416 20 30 BCEDMO C#CC[N@@H+](C)[C@H](C)C(=O)NCCCOCC 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C=CCCC[N@@H+]1CCOC[C@H]1CC(N)=O ZINC000452087585 387730360 /nfs/dbraw/zinc/73/03/60/387730360.db2.gz QURHZIIQEXGTGD-SNVBAGLBSA-N 1 1 212.293 0.529 20 30 BCEDMO C=CCCC[N@@H+]1CCOC[C@@H]1CC(N)=O ZINC000452087584 387732238 /nfs/dbraw/zinc/73/22/38/387732238.db2.gz QURHZIIQEXGTGD-JTQLQIEISA-N 1 1 212.293 0.529 20 30 BCEDMO C[C@@H]1C[N@@H+](CCCNC(=O)CC#N)CCCO1 ZINC000432548017 387800404 /nfs/dbraw/zinc/80/04/04/387800404.db2.gz WBFHKFDAVYKPCX-LLVKDONJSA-N 1 1 239.319 0.517 20 30 BCEDMO CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1CC[C@H](O)C1 ZINC000061707658 387843624 /nfs/dbraw/zinc/84/36/24/387843624.db2.gz LGGVOWWMIASHAK-CMPLNLGQSA-N 1 1 239.319 0.107 20 30 BCEDMO CC(C)[C@@](C)(C#N)NC(=O)C[N@H+]1CC[C@H](O)C1 ZINC000061707658 387843628 /nfs/dbraw/zinc/84/36/28/387843628.db2.gz LGGVOWWMIASHAK-CMPLNLGQSA-N 1 1 239.319 0.107 20 30 BCEDMO N#C[C@@H]1CC[C@H]([NH2+]Cc2cc(C(N)=O)no2)C1 ZINC000442840846 387849287 /nfs/dbraw/zinc/84/92/87/387849287.db2.gz FCZSPRFEJJUZCX-SFYZADRCSA-N 1 1 234.259 0.555 20 30 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CCOC(=O)COCC[N@@H+](C)[C@H](C)CC#N ZINC000087256496 135115693 /nfs/dbraw/zinc/11/56/93/135115693.db2.gz MLHJHFVAFNOYIJ-SNVBAGLBSA-N 1 1 228.292 0.800 20 30 BCEDMO C=CCNC(=O)NC[C@H]1CCC[N@H+](C)C1 ZINC000108537056 388032701 /nfs/dbraw/zinc/03/27/01/388032701.db2.gz RLEOUDGKKCPNHV-SNVBAGLBSA-N 1 1 211.309 0.813 20 30 BCEDMO C=CC[N@@H+]1C[C@@H](CO)C[C@H](OCCOC)C1 ZINC000447379708 388066598 /nfs/dbraw/zinc/06/65/98/388066598.db2.gz CHNWSBNSAVNSPZ-RYUDHWBXSA-N 1 1 229.320 0.518 20 30 BCEDMO C=C(C)C[N@H+]1C[C@H](OCCOC)C[C@H](CO)C1 ZINC000447384530 388067850 /nfs/dbraw/zinc/06/78/50/388067850.db2.gz MWXUOLYOYPITGL-QWHCGFSZSA-N 1 1 243.347 0.908 20 30 BCEDMO C=CCNC(=O)C[NH2+]Cc1cncc(F)c1 ZINC000336658130 388076034 /nfs/dbraw/zinc/07/60/34/388076034.db2.gz BFVLLZSMAZMVIV-UHFFFAOYSA-N 1 1 223.251 0.613 20 30 BCEDMO C=C[C@@H]1OCC[C@H]1C(=O)N1CC[N@@H+](C)C[C@@H]1C ZINC000448947677 388121841 /nfs/dbraw/zinc/12/18/41/388121841.db2.gz ZHTJAATUGOORBK-TUAOUCFPSA-N 1 1 238.331 0.740 20 30 BCEDMO C=C[C@@H]1OCC[C@H]1C(=O)N1CC[N@H+](C)C[C@@H]1C ZINC000448947677 388121843 /nfs/dbraw/zinc/12/18/43/388121843.db2.gz ZHTJAATUGOORBK-TUAOUCFPSA-N 1 1 238.331 0.740 20 30 BCEDMO CC(C)[N@@H+](C)CCNC(=O)[C@@]1(C#N)C[C@@H]1C ZINC000448979040 388125036 /nfs/dbraw/zinc/12/50/36/388125036.db2.gz FQONLKCNQGHZDL-CMPLNLGQSA-N 1 1 223.320 0.993 20 30 BCEDMO COCCC[N@H+](CCO)Cc1ccncc1C#N ZINC000592113698 388152155 /nfs/dbraw/zinc/15/21/55/388152155.db2.gz HDXUQFAABVHLQV-UHFFFAOYSA-N 1 1 249.314 0.784 20 30 BCEDMO COCCC[N@@H+](CCO)Cc1ccncc1C#N ZINC000592113698 388152157 /nfs/dbraw/zinc/15/21/57/388152157.db2.gz HDXUQFAABVHLQV-UHFFFAOYSA-N 1 1 249.314 0.784 20 30 BCEDMO C#CC[N@@H+](CC#CC)C[C@@H](O)COCC(C)C ZINC000490715806 388249295 /nfs/dbraw/zinc/24/92/95/388249295.db2.gz ZHIMUZQNMYRURN-CQSZACIVSA-N 1 1 237.343 0.978 20 30 BCEDMO C#CC[N@H+](CC#CC)C[C@@H](O)COCC(C)C ZINC000490715806 388249297 /nfs/dbraw/zinc/24/92/97/388249297.db2.gz ZHIMUZQNMYRURN-CQSZACIVSA-N 1 1 237.343 0.978 20 30 BCEDMO C#CC[N@H+](CC#CC)CC[C@H]1CCOC1=O ZINC000490779943 388254298 /nfs/dbraw/zinc/25/42/98/388254298.db2.gz CQQWGHMLDWOQCP-LBPRGKRZSA-N 1 1 219.284 0.898 20 30 BCEDMO C#CC[N@@H+](CC#CC)CC[C@H]1CCOC1=O ZINC000490779943 388254299 /nfs/dbraw/zinc/25/42/99/388254299.db2.gz CQQWGHMLDWOQCP-LBPRGKRZSA-N 1 1 219.284 0.898 20 30 BCEDMO C#C[C@@H](C)[N@@H+](C)CCN1CCOC[C@H]1C ZINC000490799381 388254721 /nfs/dbraw/zinc/25/47/21/388254721.db2.gz GZUGYPKTZDOIBG-VXGBXAGGSA-N 1 1 210.321 0.661 20 30 BCEDMO C#C[C@H](C)[N@@H+](C)CCN1CCOC[C@H]1C ZINC000490799379 388254787 /nfs/dbraw/zinc/25/47/87/388254787.db2.gz GZUGYPKTZDOIBG-NWDGAFQWSA-N 1 1 210.321 0.661 20 30 BCEDMO C=CCOCC(=O)N1CC[N@@H+](C)[C@H](C(C)C)C1 ZINC000489346101 388208460 /nfs/dbraw/zinc/20/84/60/388208460.db2.gz BHAWMOLAKGHQJS-LBPRGKRZSA-N 1 1 240.347 0.988 20 30 BCEDMO C=C(CC)CNC(=O)[C@H]1C[N@H+](C)CCO1 ZINC000456809256 388222624 /nfs/dbraw/zinc/22/26/24/388222624.db2.gz AVWDOJBTCXLMKV-SNVBAGLBSA-N 1 1 212.293 0.399 20 30 BCEDMO C=C(CC)CNC(=O)[C@H]1C[N@@H+](C)CCO1 ZINC000456809256 388222626 /nfs/dbraw/zinc/22/26/26/388222626.db2.gz AVWDOJBTCXLMKV-SNVBAGLBSA-N 1 1 212.293 0.399 20 30 BCEDMO C#CCNC(=O)N[C@H]1CC[N@H+]2CCCC[C@@H]12 ZINC000490556953 388240992 /nfs/dbraw/zinc/24/09/92/388240992.db2.gz USDQACCVNVJLOI-QWRGUYRKSA-N 1 1 221.304 0.546 20 30 BCEDMO C#CCNC(=O)N[C@H]1CC[N@H+](C2CC2)C1 ZINC000490594565 388241650 /nfs/dbraw/zinc/24/16/50/388241650.db2.gz SQOWBNVUJMAMEB-VIFPVBQESA-N 1 1 207.277 0.156 20 30 BCEDMO C#CC[N@@H+](CC#CC)CCCNC(C)=O ZINC000490921842 388260282 /nfs/dbraw/zinc/26/02/82/388260282.db2.gz ADCHOEFGLGCYND-UHFFFAOYSA-N 1 1 206.289 0.471 20 30 BCEDMO C#CC[N@@H+](CC#CC)CCC(=O)N(C)OC ZINC000490671449 388247045 /nfs/dbraw/zinc/24/70/45/388247045.db2.gz TYUSOIGTZHHPON-UHFFFAOYSA-N 1 1 222.288 0.355 20 30 BCEDMO C#CC[N@H+](C[C@](C)(O)C(=O)OC)C1CCCC1 ZINC000491305432 388281822 /nfs/dbraw/zinc/28/18/22/388281822.db2.gz JARKIOXWPUUJNR-ZDUSSCGKSA-N 1 1 239.315 0.788 20 30 BCEDMO C#C[C@@H](C)N(C)C(=O)C[N@H+](CC)C1CC1 ZINC000491285496 388282457 /nfs/dbraw/zinc/28/24/57/388282457.db2.gz CZGPQVSPLKDDPI-SNVBAGLBSA-N 1 1 208.305 0.951 20 30 BCEDMO C#CCNC(=O)[C@@H](C)[N@@H+](C)CC(C)(C)CO ZINC000491299477 388283806 /nfs/dbraw/zinc/28/38/06/388283806.db2.gz ZMVPYRGWXAXEDX-SNVBAGLBSA-N 1 1 226.320 0.075 20 30 BCEDMO C=C[C@@H]1OCC[C@H]1NC[C@@H](O)C[N@@H+](C)C1CC1 ZINC000451610490 388284077 /nfs/dbraw/zinc/28/40/77/388284077.db2.gz GEHLLTUCRBHZQG-UPJWGTAASA-N 1 1 240.347 0.375 20 30 BCEDMO C=C[C@@H]1OCC[C@H]1NC[C@@H](O)C[N@H+](C)C1CC1 ZINC000451610490 388284078 /nfs/dbraw/zinc/28/40/78/388284078.db2.gz GEHLLTUCRBHZQG-UPJWGTAASA-N 1 1 240.347 0.375 20 30 BCEDMO C=CCCCCC[N@H+]1C[C@@H]2C(=O)NC(=O)[C@@H]2C1 ZINC000451629890 388285243 /nfs/dbraw/zinc/28/52/43/388285243.db2.gz DQFMXVJPNAUJSV-PHIMTYICSA-N 1 1 236.315 0.937 20 30 BCEDMO C#C[C@@H](NC(=O)N1C[C@@H]2CC[N@@H+](C)[C@@H]2C1)C(C)C ZINC000491326686 388285223 /nfs/dbraw/zinc/28/52/23/388285223.db2.gz PHQCUXIQLBMEHS-YNEHKIRRSA-N 1 1 249.358 0.990 20 30 BCEDMO C#C[C@H](C)[N@H+](C)CC(=O)N(C)Cc1cnn(C)c1 ZINC000491327475 388285907 /nfs/dbraw/zinc/28/59/07/388285907.db2.gz VQUOYHLRRLLTEC-NSHDSACASA-N 1 1 248.330 0.332 20 30 BCEDMO C#C[C@H](C)[N@@H+](C)CC(=O)N(C)Cc1cnn(C)c1 ZINC000491327475 388285908 /nfs/dbraw/zinc/28/59/08/388285908.db2.gz VQUOYHLRRLLTEC-NSHDSACASA-N 1 1 248.330 0.332 20 30 BCEDMO C=C(C)C[N@H+]1C[C@@H](C)N(CCO)[C@@H](C)C1 ZINC000451660498 388288816 /nfs/dbraw/zinc/28/88/16/388288816.db2.gz DGCPXZXQEFIBID-TXEJJXNPSA-N 1 1 212.337 0.949 20 30 BCEDMO C=C(C)CN1C[C@@H](C)[N@H+](CCO)[C@@H](C)C1 ZINC000451660498 388288817 /nfs/dbraw/zinc/28/88/17/388288817.db2.gz DGCPXZXQEFIBID-TXEJJXNPSA-N 1 1 212.337 0.949 20 30 BCEDMO C=C(C)CN1C[C@@H](C)[N@@H+](CCO)[C@@H](C)C1 ZINC000451660498 388288819 /nfs/dbraw/zinc/28/88/19/388288819.db2.gz DGCPXZXQEFIBID-TXEJJXNPSA-N 1 1 212.337 0.949 20 30 BCEDMO C#C[C@H](CC)NC(=O)[C@H](C)[NH+]1CC(C)C1 ZINC000491382270 388290486 /nfs/dbraw/zinc/29/04/86/388290486.db2.gz HYSWMYRBFDNNAF-WDEREUQCSA-N 1 1 208.305 0.855 20 30 BCEDMO C#C[C@@H](C)[N@H+](C)CC(=O)NC(=O)NC(C)(C)C ZINC000491428548 388293905 /nfs/dbraw/zinc/29/39/05/388293905.db2.gz PKRBWPZRSLIHMX-SECBINFHSA-N 1 1 239.319 0.564 20 30 BCEDMO C#C[C@@H](C)[N@@H+](C)CC(=O)NC(=O)NC(C)(C)C ZINC000491428548 388293906 /nfs/dbraw/zinc/29/39/06/388293906.db2.gz PKRBWPZRSLIHMX-SECBINFHSA-N 1 1 239.319 0.564 20 30 BCEDMO C#C[C@H](C)[N@@H+](C)CCCOC(=O)NC(N)=O ZINC000491473731 388297390 /nfs/dbraw/zinc/29/73/90/388297390.db2.gz HDRFSCFRFXKDPV-QMMMGPOBSA-N 1 1 227.264 0.135 20 30 BCEDMO C#CCN(C)C(=O)N[C@@H]1CC[N@@H+](C)[C@@H](C)C1 ZINC000491496420 388299085 /nfs/dbraw/zinc/29/90/85/388299085.db2.gz QHMJYEYTKCNTBA-WDEREUQCSA-N 1 1 223.320 0.744 20 30 BCEDMO C#CCN(C)C(=O)N[C@H]1CC[N@@H+](C)[C@@H](C)C1 ZINC000491496418 388299220 /nfs/dbraw/zinc/29/92/20/388299220.db2.gz QHMJYEYTKCNTBA-QWRGUYRKSA-N 1 1 223.320 0.744 20 30 BCEDMO C#CCN(C)CCCNC(=[NH2+])N(CC)CC ZINC000491496760 388299310 /nfs/dbraw/zinc/29/93/10/388299310.db2.gz STJMEQVUAPEWEL-UHFFFAOYSA-N 1 1 224.352 0.808 20 30 BCEDMO C#CC[N@@H+](CC#CC)C[C@@H]1COCCO1 ZINC000491538313 388302382 /nfs/dbraw/zinc/30/23/82/388302382.db2.gz YAZJLDFYJPIWMV-GFCCVEGCSA-N 1 1 207.273 0.360 20 30 BCEDMO C#CC[N@H+](CC#CC)C[C@@H]1COCCO1 ZINC000491538313 388302384 /nfs/dbraw/zinc/30/23/84/388302384.db2.gz YAZJLDFYJPIWMV-GFCCVEGCSA-N 1 1 207.273 0.360 20 30 BCEDMO C#CC[N@H+](C)CCCNC(=O)[C@H](CCC)OC ZINC000491553782 388303344 /nfs/dbraw/zinc/30/33/44/388303344.db2.gz COGQPDMFMUBSME-LBPRGKRZSA-N 1 1 240.347 0.873 20 30 BCEDMO C#CC[N@H+](CCN1C(=O)N[C@H](C)C1=O)C1CC1 ZINC000491556100 388303795 /nfs/dbraw/zinc/30/37/95/388303795.db2.gz WEOSJUNAZPPEPS-SECBINFHSA-N 1 1 235.287 0.024 20 30 BCEDMO C#CCNC(=O)N(C)[C@H]1CC[N@H+](C(C)C)C1 ZINC000491615893 388304745 /nfs/dbraw/zinc/30/47/45/388304745.db2.gz HNQXXEWCUNHWBH-NSHDSACASA-N 1 1 223.320 0.744 20 30 BCEDMO C#C[C@@H](C)[N@H+](C)Cc1cnc(N(C)C)n1C ZINC000491621402 388305466 /nfs/dbraw/zinc/30/54/66/388305466.db2.gz GGQMYQFOIPAECP-SNVBAGLBSA-N 1 1 220.320 0.940 20 30 BCEDMO C#C[C@@H](C)[N@@H+](C)Cc1cnc(N(C)C)n1C ZINC000491621402 388305467 /nfs/dbraw/zinc/30/54/67/388305467.db2.gz GGQMYQFOIPAECP-SNVBAGLBSA-N 1 1 220.320 0.940 20 30 BCEDMO C#C[C@@H](C)[N@@H+](C)C[C@@H](O)COC1CCOCC1 ZINC000491654515 388308374 /nfs/dbraw/zinc/30/83/74/388308374.db2.gz AOFWOZFSEPRMFO-VXGBXAGGSA-N 1 1 241.331 0.496 20 30 BCEDMO C#CCNC(=O)N[C@@H](C)C[N@H+](C)C(C)C ZINC000491657807 388308869 /nfs/dbraw/zinc/30/88/69/388308869.db2.gz AUCRUTRRAYACQP-JTQLQIEISA-N 1 1 211.309 0.648 20 30 BCEDMO C#CCNC(=O)CC[N@@H+]1CCSC[C@@H]1C ZINC000491663801 388309222 /nfs/dbraw/zinc/30/92/22/388309222.db2.gz RZNMCFGZCXUADT-JTQLQIEISA-N 1 1 226.345 0.563 20 30 BCEDMO C#CC[N@H+](CCC(=O)N(C)OC)C1CC1 ZINC000491665499 388309390 /nfs/dbraw/zinc/30/93/90/388309390.db2.gz SCZCIWLMQRNXTQ-UHFFFAOYSA-N 1 1 210.277 0.494 20 30 BCEDMO C#CCN(C)C(=O)CC[NH+]1CCN(CC)CC1 ZINC000491695896 388311750 /nfs/dbraw/zinc/31/17/50/388311750.db2.gz IFVJJFSRKONKHI-UHFFFAOYSA-N 1 1 237.347 0.106 20 30 BCEDMO C#CCN(C)C(=O)NCC[N@H+](CC)C(C)C ZINC000491699980 388312383 /nfs/dbraw/zinc/31/23/83/388312383.db2.gz CZFYYZHXBKJUAF-UHFFFAOYSA-N 1 1 225.336 0.991 20 30 BCEDMO C#CC[N@H+](C)CCCNC(=O)N1CC[C@H](C)C1 ZINC000491719178 388314554 /nfs/dbraw/zinc/31/45/54/388314554.db2.gz XYPWOOSNBNORHT-LBPRGKRZSA-N 1 1 237.347 0.993 20 30 BCEDMO C#CC[NH+](C)CCCNC(=O)C[N@H+](C)C(C)C ZINC000491725915 388315110 /nfs/dbraw/zinc/31/51/10/388315110.db2.gz FLWSHWCNXXDYQU-UHFFFAOYSA-N 1 1 239.363 0.398 20 30 BCEDMO C#C[C@@H](C)N(C)C(=O)NC[C@@H]1CCC[N@H+]1C ZINC000491738584 388316779 /nfs/dbraw/zinc/31/67/79/388316779.db2.gz RLSNYLZXROQVTD-MNOVXSKESA-N 1 1 223.320 0.744 20 30 BCEDMO C#CCNC(=O)CC[NH2+]C1C[C@H]2CC[C@@H](C1)N2C ZINC000491749643 388317609 /nfs/dbraw/zinc/31/76/09/388317609.db2.gz GVNMSBKUIJUESH-YHWZYXNKSA-N 1 1 249.358 0.341 20 30 BCEDMO C#C[C@H](C)N(C)C[C@@H](O)C[N@@H+](C)C1CC1 ZINC000491758180 388318335 /nfs/dbraw/zinc/31/83/35/388318335.db2.gz HMHLYQMROBCQRP-CMPLNLGQSA-N 1 1 210.321 0.395 20 30 BCEDMO C#CCNC(=O)[C@H](C)N1[C@@H]2CC[C@H]1CC[N@H+](C)C2 ZINC000491760142 388318756 /nfs/dbraw/zinc/31/87/56/388318756.db2.gz PLCSRPLAZHHDMU-RWMBFGLXSA-N 1 1 249.358 0.293 20 30 BCEDMO C#CCNC(=O)[C@H](C)[N@@H+]1[C@@H]2CC[C@H]1CCN(C)C2 ZINC000491760142 388318758 /nfs/dbraw/zinc/31/87/58/388318758.db2.gz PLCSRPLAZHHDMU-RWMBFGLXSA-N 1 1 249.358 0.293 20 30 BCEDMO C#CCNC(=O)N1CC[N@H+]([C@@H]2C[C@H]2C)C[C@H](C)C1 ZINC000491770986 388318925 /nfs/dbraw/zinc/31/89/25/388318925.db2.gz NOPJQTVAWYPAJG-YNEHKIRRSA-N 1 1 249.358 0.991 20 30 BCEDMO C#CCNC(=O)N1CC[N@H+]([C@@H]2C[C@@H]2C)C[C@H](C)C1 ZINC000491770984 388319129 /nfs/dbraw/zinc/31/91/29/388319129.db2.gz NOPJQTVAWYPAJG-RWMBFGLXSA-N 1 1 249.358 0.991 20 30 BCEDMO C#CC[N@H+]1CCC[C@H]1COC(=O)CCC(C)=O ZINC000491773985 388319301 /nfs/dbraw/zinc/31/93/01/388319301.db2.gz SIHFVUCBINLDKX-LBPRGKRZSA-N 1 1 237.299 0.996 20 30 BCEDMO C#CC[N@@H+]1CCC[C@H]1COC(=O)CCC(C)=O ZINC000491773985 388319302 /nfs/dbraw/zinc/31/93/02/388319302.db2.gz SIHFVUCBINLDKX-LBPRGKRZSA-N 1 1 237.299 0.996 20 30 BCEDMO C#C[C@H]1COCCN1C(=O)C[NH+]1CC(C)(C)C1 ZINC000491771723 388319340 /nfs/dbraw/zinc/31/93/40/388319340.db2.gz PDFUZNFHMANHAX-NSHDSACASA-N 1 1 236.315 0.189 20 30 BCEDMO C#CC[N@@H+]1CCSC[C@H](C(=O)OC)C1 ZINC000491779860 388320431 /nfs/dbraw/zinc/32/04/31/388320431.db2.gz JQUYSPBGONLMLL-SECBINFHSA-N 1 1 213.302 0.458 20 30 BCEDMO C#CC[N@@H+](CC#CC)CC[C@H]1CCNC1=O ZINC000491785517 388320981 /nfs/dbraw/zinc/32/09/81/388320981.db2.gz RMJXEVHXCBVAPO-GFCCVEGCSA-N 1 1 218.300 0.471 20 30 BCEDMO C#C[C@@H](NC(=O)N1CC[NH+](C)CC1)C(C)C ZINC000491788133 388321151 /nfs/dbraw/zinc/32/11/51/388321151.db2.gz RZXXQMLWFMVBAB-LLVKDONJSA-N 1 1 223.320 0.601 20 30 BCEDMO C#C[C@H](NC(=O)N1CC[NH+](C)CC1)C(C)C ZINC000491788134 388321169 /nfs/dbraw/zinc/32/11/69/388321169.db2.gz RZXXQMLWFMVBAB-NSHDSACASA-N 1 1 223.320 0.601 20 30 BCEDMO 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C=CCC[N@@H+]1CCN(C[C@H](C)O)C[C@@H]1C ZINC000249461390 388722798 /nfs/dbraw/zinc/72/27/98/388722798.db2.gz ZPQDKQNPQUUQFH-RYUDHWBXSA-N 1 1 212.337 0.949 20 30 BCEDMO C=CCCN1CC[N@@H+](C[C@H](C)O)C[C@@H]1C ZINC000249461390 388722801 /nfs/dbraw/zinc/72/28/01/388722801.db2.gz ZPQDKQNPQUUQFH-RYUDHWBXSA-N 1 1 212.337 0.949 20 30 BCEDMO C=CCCN1CC[N@H+](C[C@H](C)O)C[C@@H]1C ZINC000249461390 388722804 /nfs/dbraw/zinc/72/28/04/388722804.db2.gz ZPQDKQNPQUUQFH-RYUDHWBXSA-N 1 1 212.337 0.949 20 30 BCEDMO C#CC[N@H+](C[C@@H](O)COC)C1CCCC1 ZINC000127485086 388723552 /nfs/dbraw/zinc/72/35/52/388723552.db2.gz FNRSNAMSHSDMGF-GFCCVEGCSA-N 1 1 211.305 0.872 20 30 BCEDMO C[C@H]1CC[N@@H+](CCNC(=O)c2ccc(C#N)[nH]2)C1 ZINC000533098550 388723554 /nfs/dbraw/zinc/72/35/54/388723554.db2.gz VCGPMOXCDKYZGC-JTQLQIEISA-N 1 1 246.314 0.958 20 30 BCEDMO C#CC[N@H+](C)Cc1ccc(C(N)=O)cc1 ZINC000194162415 388725607 /nfs/dbraw/zinc/72/56/07/388725607.db2.gz QTZNYVVGDQVCAZ-UHFFFAOYSA-N 1 1 202.257 0.851 20 30 BCEDMO 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CC#CCN(C)C[C@H](O)C[N@@H+](C)C(C)C ZINC000660646291 411612058 /nfs/dbraw/zinc/61/20/58/411612058.db2.gz HTOLOJQKUBMBGO-LBPRGKRZSA-N 1 1 212.337 0.643 20 30 BCEDMO C=CCCNC(=O)N[C@H]1CC[N@H+](CCOC)C1 ZINC000660704196 411618268 /nfs/dbraw/zinc/61/82/68/411618268.db2.gz LNYBSGOHQPDLAJ-NSHDSACASA-N 1 1 241.335 0.582 20 30 BCEDMO C=C(C)[C@@H](CO)[N@H+]1CC[C@@H](Cn2ccnn2)C1 ZINC000661146416 411718626 /nfs/dbraw/zinc/71/86/26/411718626.db2.gz SQCDQWMENRPBNH-VXGBXAGGSA-N 1 1 236.319 0.537 20 30 BCEDMO C=CC[N@H+](CCOCCO)[C@@H](C)COC ZINC000661238899 411738928 /nfs/dbraw/zinc/73/89/28/411738928.db2.gz HFAYLJVHJCCSAU-NSHDSACASA-N 1 1 217.309 0.518 20 30 BCEDMO C=CCN(C[C@H](O)C[N@H+](C)CC)[C@@H](C)COC ZINC000661239768 411739119 /nfs/dbraw/zinc/73/91/19/411739119.db2.gz JBPVWOLAELJWJV-QWHCGFSZSA-N 1 1 244.379 0.822 20 30 BCEDMO C=CC[N@H+](CCN1CCNC1=O)[C@H](C)COC ZINC000661240598 411740818 /nfs/dbraw/zinc/74/08/18/411740818.db2.gz OXKHNVJGEUWSFF-LLVKDONJSA-N 1 1 241.335 0.535 20 30 BCEDMO 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0.620 20 30 BCEDMO CC#CC[N@H+]1CCC[C@@]2(CNC(=O)O2)C1 ZINC000364801332 323085427 /nfs/dbraw/zinc/08/54/27/323085427.db2.gz CVOSSAZBIQFQOQ-LLVKDONJSA-N 1 1 208.261 0.584 20 30 BCEDMO C=C(C)[C@H](CO)[N@H+]1CCCN(C(C)=O)CC1 ZINC000677046780 487957407 /nfs/dbraw/zinc/95/74/07/487957407.db2.gz JAWIXLNBCDMRDQ-LBPRGKRZSA-N 1 1 226.320 0.478 20 30 BCEDMO C=CC[C@@H](C)[C@H](C)[NH2+]CC(=O)N1CCNCC1 ZINC000563528308 323129182 /nfs/dbraw/zinc/12/91/82/323129182.db2.gz XDAFOOJRHKKANI-NEPJUHHUSA-N 1 1 239.363 0.609 20 30 BCEDMO C[C@H](C#N)CNC[C@H](O)C[N@@H+](C)C1CC1 ZINC000571316011 323141193 /nfs/dbraw/zinc/14/11/93/323141193.db2.gz RMFZVZWGHZGVGL-KOLCDFICSA-N 1 1 211.309 0.191 20 30 BCEDMO CC[C@H](C#N)NC(=O)[C@@H](C)[NH+]1CC(C)C1 ZINC000571653637 323151214 /nfs/dbraw/zinc/15/12/14/323151214.db2.gz GEIBPFXPXALBFR-NXEZZACHSA-N 1 1 209.293 0.745 20 30 BCEDMO C#CCNC(=O)NCC[N@H+](C)CCCC ZINC000112429889 323170198 /nfs/dbraw/zinc/17/01/98/323170198.db2.gz XBYVQCSKUXABDP-UHFFFAOYSA-N 1 1 211.309 0.651 20 30 BCEDMO C=CCCC[N@H+](C)CC(=O)NCC(=O)OC ZINC000132514067 323175489 /nfs/dbraw/zinc/17/54/89/323175489.db2.gz OBFNIKIHXNVRFD-UHFFFAOYSA-N 1 1 228.292 0.174 20 30 BCEDMO C=CCCCC[N@H+]1CC[C@@H]2OCC(=O)N[C@H]2C1 ZINC000563869855 323182055 /nfs/dbraw/zinc/18/20/55/323182055.db2.gz QBUCPPYJKPJQIR-RYUDHWBXSA-N 1 1 238.331 0.932 20 30 BCEDMO C#CC[N@@H+](C)CCCNc1ccnc(C(N)=O)c1 ZINC000328262229 323183834 /nfs/dbraw/zinc/18/38/34/323183834.db2.gz LQLPWEOCVHZRRP-UHFFFAOYSA-N 1 1 246.314 0.548 20 30 BCEDMO Cc1cc(C(=O)NC2(C#N)CC[NH+](C)CC2)no1 ZINC000113296922 323186615 /nfs/dbraw/zinc/18/66/15/323186615.db2.gz MWLIGSQVPNZIDL-UHFFFAOYSA-N 1 1 248.286 0.701 20 30 BCEDMO C=C[C@@](C)(O)CC(=O)N1CC[N@H+](C)C[C@H]1CC ZINC000563994824 323342546 /nfs/dbraw/zinc/34/25/46/323342546.db2.gz SQTZCNVQAHVUAP-DGCLKSJQSA-N 1 1 240.347 0.866 20 30 BCEDMO C=C(C)[C@H](CO)N1CCN([C@H](CC)CO)CC1 ZINC000677047477 487958104 /nfs/dbraw/zinc/95/81/04/487958104.db2.gz BVODOGFUEFFWRN-OLZOCXBDSA-N 1 1 242.363 0.312 20 30 BCEDMO C=C(C)[C@@H](CO)[N@@H+](C)CCN1CCCC1=O ZINC000677048412 487959327 /nfs/dbraw/zinc/95/93/27/487959327.db2.gz WEZZCHLABZRQDH-LLVKDONJSA-N 1 1 226.320 0.478 20 30 BCEDMO C=CC[N@H+](C)[C@H](C)C(=O)NC(=O)NCC(C)C ZINC000121358698 324012032 /nfs/dbraw/zinc/01/20/32/324012032.db2.gz FBMRKGDDCMEMID-SNVBAGLBSA-N 1 1 241.335 0.975 20 30 BCEDMO CNS(=O)(=O)[C@H]1CC[N@H+]([C@H](C)CCC#N)C1 ZINC000572527665 324191051 /nfs/dbraw/zinc/19/10/51/324191051.db2.gz HEQFAKVZZYUANF-ZJUUUORDSA-N 1 1 245.348 0.302 20 30 BCEDMO C=CCCn1cc(C[N@H+]2CC[C@H](CO)C2)nn1 ZINC000653558604 487964556 /nfs/dbraw/zinc/96/45/56/487964556.db2.gz LUOBCGAGJSJMHT-NSHDSACASA-N 1 1 236.319 0.668 20 30 BCEDMO C=CCCn1cc(C[N@@H+]2CC[C@H](CO)C2)nn1 ZINC000653558604 487964560 /nfs/dbraw/zinc/96/45/60/487964560.db2.gz LUOBCGAGJSJMHT-NSHDSACASA-N 1 1 236.319 0.668 20 30 BCEDMO Cn1cnc(C(=O)NC2(C#N)CC[NH+](C)CC2)c1 ZINC000230162203 325008576 /nfs/dbraw/zinc/00/85/76/325008576.db2.gz HSIXPUXCEHEPQQ-UHFFFAOYSA-N 1 1 247.302 0.138 20 30 BCEDMO C[C@@H](C#N)CNC(=O)NC[C@@H]1CCC[N@H+]1C ZINC000543803461 325114574 /nfs/dbraw/zinc/11/45/74/325114574.db2.gz JOSCWNNXJMBHRV-UWVGGRQHSA-N 1 1 224.308 0.539 20 30 BCEDMO CCCN(CC#N)CCC[NH+]1CCOCC1 ZINC000075747852 325309844 /nfs/dbraw/zinc/30/98/44/325309844.db2.gz MGGZCFHCZWOSHS-UHFFFAOYSA-N 1 1 225.336 0.944 20 30 BCEDMO C#CC[NH+](CC#C)C[C@H](O)COCc1ccco1 ZINC000076185930 325335438 /nfs/dbraw/zinc/33/54/38/325335438.db2.gz LHOAGVHWNVIYLC-ZDUSSCGKSA-N 1 1 247.294 0.726 20 30 BCEDMO CC[C@H]([NH2+]CCC#N)C(=O)N1CCOCC1 ZINC000566109881 325996156 /nfs/dbraw/zinc/99/61/56/325996156.db2.gz DREQKUOJGVJYIW-JTQLQIEISA-N 1 1 225.292 0.127 20 30 BCEDMO Cc1[nH+]cc2n1C[C@H](C(=O)N(C)CC#N)CC2 ZINC000566323307 326033132 /nfs/dbraw/zinc/03/31/32/326033132.db2.gz LDKCKVRCIGDNHJ-SNVBAGLBSA-N 1 1 232.287 0.736 20 30 BCEDMO C=C[C@@H]1OCC[C@H]1CNC(=O)[C@@H]1CC[N@H+](C)C1 ZINC000566673847 326072956 /nfs/dbraw/zinc/07/29/56/326072956.db2.gz CPYUIQIWBCRYLH-TUAOUCFPSA-N 1 1 238.331 0.645 20 30 BCEDMO C=CCCS(=O)(=O)NCC[N@H+](C)C(C)C ZINC000155604802 326203201 /nfs/dbraw/zinc/20/32/01/326203201.db2.gz TXDUXVOCZGGCDJ-UHFFFAOYSA-N 1 1 234.365 0.822 20 30 BCEDMO C#CCNC(=O)[C@@H](C)[N@@H+](C)CC1CCOCC1 ZINC000155946826 326215257 /nfs/dbraw/zinc/21/52/57/326215257.db2.gz QGVVRBLNEZRHQX-LLVKDONJSA-N 1 1 238.331 0.483 20 30 BCEDMO C=CC[C@@H](CO)CNC(=O)[C@H](C)[NH+]1CC(C)C1 ZINC000568207810 326326244 /nfs/dbraw/zinc/32/62/44/326326244.db2.gz OQGOSIKMOFSCOT-NWDGAFQWSA-N 1 1 240.347 0.627 20 30 BCEDMO CNC(=O)COc1cccc(C[NH2+]CCC#N)c1 ZINC000568417085 326356667 /nfs/dbraw/zinc/35/66/67/326356667.db2.gz RNTABDWZYPLYCI-UHFFFAOYSA-N 1 1 247.298 0.815 20 30 BCEDMO CN(C)C(=O)[C@@H]1CC[C@@H](C[NH2+]CCC#N)O1 ZINC000568873301 326379623 /nfs/dbraw/zinc/37/96/23/326379623.db2.gz SAGRUMPLDNVISS-UWVGGRQHSA-N 1 1 225.292 0.125 20 30 BCEDMO C=C(C)[C@@H](CO)[N@@H+]1CCCN(CC)C(=O)C1 ZINC000682536471 487980824 /nfs/dbraw/zinc/98/08/24/487980824.db2.gz KEMSCIPHQRSZJJ-LLVKDONJSA-N 1 1 226.320 0.478 20 30 BCEDMO C=C(C)[C@@H](CO)[N@H+]1CCCN(CC)C(=O)C1 ZINC000682536471 487980826 /nfs/dbraw/zinc/98/08/26/487980826.db2.gz KEMSCIPHQRSZJJ-LLVKDONJSA-N 1 1 226.320 0.478 20 30 BCEDMO C=C(C)[C@H](CO)[N@H+]1C[C@@H]2CCC[C@H]2[C@H]1C(N)=O ZINC000682537503 487980856 /nfs/dbraw/zinc/98/08/56/487980856.db2.gz AKUIICIECKBXSG-USZNOCQGSA-N 1 1 238.331 0.509 20 30 BCEDMO C=C[C@H](O)C(=O)N(C)[C@H]1CC[N@H+](C2CC2)C1 ZINC000668599260 487988451 /nfs/dbraw/zinc/98/84/51/487988451.db2.gz RSYDLIAJVXSSMU-QWRGUYRKSA-N 1 1 224.304 0.228 20 30 BCEDMO C#CCNC(=O)CC[N@H+](C)CC(C)(C)OC ZINC000491118522 488030018 /nfs/dbraw/zinc/03/00/18/488030018.db2.gz DXQFQXUZYJADIS-UHFFFAOYSA-N 1 1 226.320 0.483 20 30 BCEDMO C=C[C@H](O)C(=O)NCC[N@H+](C)CCCC ZINC000668638580 488039274 /nfs/dbraw/zinc/03/92/74/488039274.db2.gz NEBOBRALBLYRDZ-JTQLQIEISA-N 1 1 214.309 0.381 20 30 BCEDMO C=C[C@@](C)(O)C(=O)NCC[N@H+](C)CCCC ZINC000668639087 488039950 /nfs/dbraw/zinc/03/99/50/488039950.db2.gz SYSQMPRQNIFQNN-GFCCVEGCSA-N 1 1 228.336 0.772 20 30 BCEDMO COCC#CC[N@H+](C)CCOCCOC ZINC000677523924 488065292 /nfs/dbraw/zinc/06/52/92/488065292.db2.gz GUKRDJXGNKWJLB-UHFFFAOYSA-N 1 1 215.293 0.231 20 30 BCEDMO C=CCOCC[N@@H+]1CCC[C@](CO)(OC)C1 ZINC000401849110 488070615 /nfs/dbraw/zinc/07/06/15/488070615.db2.gz CCFXLIDSPCKLHS-LBPRGKRZSA-N 1 1 229.320 0.662 20 30 BCEDMO C=CCCn1cc(C[NH2+]C2([C@H](C)O)CC2)nn1 ZINC000668699529 488131190 /nfs/dbraw/zinc/13/11/90/488131190.db2.gz DHZNPALBTDWVJX-JTQLQIEISA-N 1 1 236.319 0.857 20 30 BCEDMO C=C(C)[C@@H](CO)N1CCc2n[nH]nc2C1 ZINC000683222459 488132858 /nfs/dbraw/zinc/13/28/58/488132858.db2.gz FPWABWZIQNQARM-SNVBAGLBSA-N 1 1 208.265 0.100 20 30 BCEDMO C=CCOCCNC(=O)c1csc(C[NH3+])n1 ZINC000304222303 487482125 /nfs/dbraw/zinc/48/21/25/487482125.db2.gz HXSISXVKGWCANL-UHFFFAOYSA-N 1 1 241.316 0.534 20 30 BCEDMO C=CCCOCC[NH2+]Cc1ncnn1CC ZINC000231819487 487477511 /nfs/dbraw/zinc/47/75/11/487477511.db2.gz LRXKJFHUKGVTCG-UHFFFAOYSA-N 1 1 224.308 0.980 20 30 BCEDMO C=CCN1CC[C@@H]([N@@H+]2CCC[C@@H]2COC)C1=O ZINC000685001572 487488865 /nfs/dbraw/zinc/48/88/65/487488865.db2.gz CIQPWUFOZPOLOQ-VXGBXAGGSA-N 1 1 238.331 0.884 20 30 BCEDMO C=CCN1CC[C@H]([N@@H+](C)C[C@H](O)C2CC2)C1=O ZINC000685002122 487489123 /nfs/dbraw/zinc/48/91/23/487489123.db2.gz VYEZGJPLFONHHT-RYUDHWBXSA-N 1 1 238.331 0.476 20 30 BCEDMO CCC#C[C@@H](C)N1CC[N@@H+](CCO)[C@H](C)C1 ZINC000681712289 487514416 /nfs/dbraw/zinc/51/44/16/487514416.db2.gz SVZWPUWEBSYBRF-CHWSQXEVSA-N 1 1 224.348 0.787 20 30 BCEDMO CCC#C[C@@H](C)[N@@H+]1CCN(CCO)[C@H](C)C1 ZINC000681712289 487514425 /nfs/dbraw/zinc/51/44/25/487514425.db2.gz SVZWPUWEBSYBRF-CHWSQXEVSA-N 1 1 224.348 0.787 20 30 BCEDMO CCC#C[C@@H](C)[N@H+]1CCN(CCO)[C@H](C)C1 ZINC000681712289 487514432 /nfs/dbraw/zinc/51/44/32/487514432.db2.gz SVZWPUWEBSYBRF-CHWSQXEVSA-N 1 1 224.348 0.787 20 30 BCEDMO C=C(C)[C@@H](CO)[N@H+]1CC[C@@](O)(C(F)(F)F)C1 ZINC000683373072 488148314 /nfs/dbraw/zinc/14/83/14/488148314.db2.gz IZCHXNKOWPKLJX-BDAKNGLRSA-N 1 1 239.237 0.923 20 30 BCEDMO C=C(C)[C@H](CO)[N@H+]1CC[C@@](O)(C(F)(F)F)C1 ZINC000683373074 488148335 /nfs/dbraw/zinc/14/83/35/488148335.db2.gz IZCHXNKOWPKLJX-IUCAKERBSA-N 1 1 239.237 0.923 20 30 BCEDMO CC(C)(C#N)CC(=O)N1CC[NH+](CCO)CC1 ZINC000408142411 487798231 /nfs/dbraw/zinc/79/82/31/487798231.db2.gz ZTKQXKFKICHIMK-UHFFFAOYSA-N 1 1 239.319 0.063 20 30 BCEDMO C=C(C)C[N@H+](CCO)CCOCCOC ZINC000625756975 487845401 /nfs/dbraw/zinc/84/54/01/487845401.db2.gz VBKDVLWCORBPMS-UHFFFAOYSA-N 1 1 217.309 0.520 20 30 BCEDMO COCC#CCN1C[C@H](C)[N@@H+](C)C[C@H]1C ZINC000678173021 488212192 /nfs/dbraw/zinc/21/21/92/488212192.db2.gz QZBNXNUNFBEMAA-NWDGAFQWSA-N 1 1 210.321 0.661 20 30 BCEDMO O=C(NO)c1cc(C[NH+]2CCCCC2)on1 ZINC000671997274 488234923 /nfs/dbraw/zinc/23/49/23/488234923.db2.gz RHRUEBNLURQKKH-UHFFFAOYSA-N 1 1 225.248 0.780 20 30 BCEDMO C=C(C)[C@@H](CO)[N@H+]1CC[C@]2(CNC(=O)C2)C1 ZINC000684005948 488254772 /nfs/dbraw/zinc/25/47/72/488254772.db2.gz XOQANUHNZNEKRQ-PWSUYJOCSA-N 1 1 224.304 0.135 20 30 BCEDMO C=C(C)[C@H](CO)[N@@H+]1CCO[C@@]2(CCO[C@H]2C)C1 ZINC000684211311 488277199 /nfs/dbraw/zinc/27/71/99/488277199.db2.gz MGKOWGRMVJAJPV-AVGNSLFASA-N 1 1 241.331 0.803 20 30 BCEDMO C=C(C)[C@H](CO)[N@@H+]1CCO[C@]2(CCO[C@@H]2C)C1 ZINC000684211312 488277219 /nfs/dbraw/zinc/27/72/19/488277219.db2.gz MGKOWGRMVJAJPV-FRRDWIJNSA-N 1 1 241.331 0.803 20 30 BCEDMO COCC#CC[N@@H+](CCO)[C@@H]1CCO[C@@H]1C ZINC000684628327 488335782 /nfs/dbraw/zinc/33/57/82/488335782.db2.gz JFYRXNWELVFQLM-VXGBXAGGSA-N 1 1 227.304 0.108 20 30 BCEDMO C=CCCC(=O)N1CC[C@@H]([N@H+]2CC[C@H](O)C2)C1 ZINC000673512870 488292321 /nfs/dbraw/zinc/29/23/21/488292321.db2.gz FZAJMLXGBNDLEN-NEPJUHHUSA-N 1 1 238.331 0.620 20 30 BCEDMO C=C[C@@H](O)C(=O)NCC[N@H+](C)C1CCCC1 ZINC000668315930 490086032 /nfs/dbraw/zinc/08/60/32/490086032.db2.gz WNMUQLLKVUVFRC-LLVKDONJSA-N 1 1 226.320 0.524 20 30 BCEDMO CC[N@H+]1CCN(C(=O)[C@H](C)C#N)C[C@@H]1C ZINC000223267108 490303858 /nfs/dbraw/zinc/30/38/58/490303858.db2.gz XFLYWPOSPDMTQR-ZJUUUORDSA-N 1 1 209.293 0.699 20 30 BCEDMO CC[N@@H+]1CCN(C(=O)[C@H](C)C#N)C[C@@H]1C ZINC000223267108 490303847 /nfs/dbraw/zinc/30/38/47/490303847.db2.gz XFLYWPOSPDMTQR-ZJUUUORDSA-N 1 1 209.293 0.699 20 30 BCEDMO C[N@H+]1CCC[C@H]1C(=O)NCC(C)(C)C#N ZINC000335491826 490305233 /nfs/dbraw/zinc/30/52/33/490305233.db2.gz NVYUAWOIAZGCAY-VIFPVBQESA-N 1 1 209.293 0.747 20 30 BCEDMO CN(CC#N)C(=O)C[N@H+]1CCC(C)(C)C1 ZINC000594256887 491076191 /nfs/dbraw/zinc/07/61/91/491076191.db2.gz XBRUCWCEZAMQIF-UHFFFAOYSA-N 1 1 209.293 0.700 20 30 BCEDMO CC(C)(C)[N@H+]1CC[C@@H](NC(=O)CC#N)C1 ZINC000220129611 491125562 /nfs/dbraw/zinc/12/55/62/491125562.db2.gz XJQYXDFMOALQPB-SECBINFHSA-N 1 1 209.293 0.889 20 30 BCEDMO CCC#C[C@H](C)[NH2+][C@H](CO)c1cnn(C)c1 ZINC000309744138 491155767 /nfs/dbraw/zinc/15/57/67/491155767.db2.gz FCBFDOUBMGMQGA-CMPLNLGQSA-N 1 1 221.304 0.845 20 30 BCEDMO C[C@H]1C[N@@H+](C)C[C@H]1C(=O)NCC1(CC#N)CC1 ZINC000487590759 533904211 /nfs/dbraw/zinc/90/42/11/533904211.db2.gz XXOHJCSORRQYGZ-WDEREUQCSA-N 1 1 235.331 0.994 20 30 BCEDMO C[C@H]1C[N@@H+](C)C[C@@H]1C(=O)N1CC(C)(C#N)C1 ZINC000487583283 533899481 /nfs/dbraw/zinc/89/94/81/533899481.db2.gz OSGTXNWATBLHPA-UWVGGRQHSA-N 1 1 221.304 0.556 20 30 BCEDMO C=CC(C)(C)NC(=O)[C@H]1C[N@H+](CC)CCO1 ZINC000891269696 582648874 /nfs/dbraw/zinc/64/88/74/582648874.db2.gz OSKBKDYWRQCVNF-SNVBAGLBSA-N 1 1 226.320 0.788 20 30 BCEDMO C=CC(C)(C)NC(=O)[C@H]1C[N@@H+](CC)CCO1 ZINC000891269696 582648877 /nfs/dbraw/zinc/64/88/77/582648877.db2.gz OSKBKDYWRQCVNF-SNVBAGLBSA-N 1 1 226.320 0.788 20 30 BCEDMO C=CC[C@H](C)NC(=O)[C@@H](C)N1CC[NH+](C)CC1 ZINC000342359575 534341368 /nfs/dbraw/zinc/34/13/68/534341368.db2.gz MMGVOOLLILVXHD-NWDGAFQWSA-N 1 1 239.363 0.703 20 30 BCEDMO C=CC[C@H](C)NC(=O)[C@H](C)N1CC[NH+](C)CC1 ZINC000342359576 534343254 /nfs/dbraw/zinc/34/32/54/534343254.db2.gz MMGVOOLLILVXHD-RYUDHWBXSA-N 1 1 239.363 0.703 20 30 BCEDMO C=CC[C@H](CO)CNC(=O)C[N@H+](C)CCC ZINC000342153501 534386552 /nfs/dbraw/zinc/38/65/52/534386552.db2.gz CCCDWBRDFOZCRY-NSHDSACASA-N 1 1 228.336 0.629 20 30 BCEDMO C=C(CC)C[NH+]1CCN(C(=O)COC)CC1 ZINC000358623109 534389050 /nfs/dbraw/zinc/38/90/50/534389050.db2.gz GSSGPJZHQVNDHC-UHFFFAOYSA-N 1 1 226.320 0.743 20 30 BCEDMO C=C(CC)C[N@H+]1CCC[C@H](CS(N)(=O)=O)C1 ZINC000358500900 534389204 /nfs/dbraw/zinc/38/92/04/534389204.db2.gz RKMBHJRREUSLJX-NSHDSACASA-N 1 1 246.376 0.953 20 30 BCEDMO C=C(CC)C[NH+]1CCN(C(C)(C)C(N)=O)CC1 ZINC000358510070 534391442 /nfs/dbraw/zinc/39/14/42/534391442.db2.gz OETBMWIFUQJPHO-UHFFFAOYSA-N 1 1 239.363 0.834 20 30 BCEDMO C=C(CC)C[N@H+]1CC[C@H](NS(C)(=O)=O)C1 ZINC000358494881 534400284 /nfs/dbraw/zinc/40/02/84/534400284.db2.gz GJSFFPFZACMAEL-JTQLQIEISA-N 1 1 232.349 0.576 20 30 BCEDMO C=C(CC)C[N@H+]1CC[C@@H](S(N)(=O)=O)C1 ZINC000358881623 534397236 /nfs/dbraw/zinc/39/72/36/534397236.db2.gz ZJFGJRJGOPKYBK-SECBINFHSA-N 1 1 218.322 0.315 20 30 BCEDMO C=C(CC)C[N@H+]1C[C@@H](C)O[C@@H](C(N)=O)C1 ZINC000358507060 534401062 /nfs/dbraw/zinc/40/10/62/534401062.db2.gz KUAZJXHPLSIJAP-NXEZZACHSA-N 1 1 212.293 0.527 20 30 BCEDMO C=C(Cl)CNC(=O)[C@H]1C[N@H+]2CCN1CCC2 ZINC000372861581 534446886 /nfs/dbraw/zinc/44/68/86/534446886.db2.gz WUEMEFRCZUNNJF-SNVBAGLBSA-N 1 1 243.738 0.245 20 30 BCEDMO CC(=O)NC[C@@H]1C[N@H+](CCCCC#N)CCO1 ZINC000172191204 534474161 /nfs/dbraw/zinc/47/41/61/534474161.db2.gz WJEZSVHFAGLMIQ-GFCCVEGCSA-N 1 1 239.319 0.517 20 30 BCEDMO CC(=O)NC[C@@H]1C[N@@H+](CCCCC#N)CCO1 ZINC000172191204 534474169 /nfs/dbraw/zinc/47/41/69/534474169.db2.gz WJEZSVHFAGLMIQ-GFCCVEGCSA-N 1 1 239.319 0.517 20 30 BCEDMO C=C[C@@H](CO)NC(=O)NCC[N@H+](C)CCCC ZINC000358644657 534523307 /nfs/dbraw/zinc/52/33/07/534523307.db2.gz BYAOXDZLYUQICR-NSHDSACASA-N 1 1 243.351 0.564 20 30 BCEDMO C=C[C@@H](CO)NC(=O)[C@H]1CCCc2[nH+]ccn21 ZINC000356861202 534530673 /nfs/dbraw/zinc/53/06/73/534530673.db2.gz ZTUVYTHNHQERDK-VHSXEESVSA-N 1 1 235.287 0.424 20 30 BCEDMO C=C[C@H](CO)NC(=O)N[C@@H]1CCC[N@@H+](C)[C@@H]1C ZINC000359195603 534677880 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712388128 /nfs/dbraw/zinc/38/81/28/712388128.db2.gz AWVABSHFANBCJX-RXMQYKEDSA-N 1 1 214.294 0.250 20 30 BCEDMO C#CCNC(=S)NC[C@H]1CC[N@H+](C(C)C)C1 ZINC000758214973 712407978 /nfs/dbraw/zinc/40/79/78/712407978.db2.gz CDMRALAPJDTKJH-LLVKDONJSA-N 1 1 239.388 0.814 20 30 BCEDMO C[N@H+]1CC[C@H]1CNc1ccnc(C#N)c1 ZINC000712568740 712447147 /nfs/dbraw/zinc/44/71/47/712447147.db2.gz FHKVCLLHYFJASW-NSHDSACASA-N 1 1 202.261 0.491 20 30 BCEDMO C=CC[C@@H](C)[N@@H+](C)CC(C)(CO)CO ZINC000715057335 712505323 /nfs/dbraw/zinc/50/53/23/712505323.db2.gz GWAWFQKZRAPEBX-SNVBAGLBSA-N 1 1 201.310 0.874 20 30 BCEDMO C[N@H+]1CCCC[C@@H]1C(=O)OCCOCCC#N ZINC000815209940 712588513 /nfs/dbraw/zinc/58/85/13/712588513.db2.gz AKCPYSYTGZEPBH-LLVKDONJSA-N 1 1 240.303 0.944 20 30 BCEDMO C#CC[C@H](CO)[NH2+]Cc1ncnn1C(C)C ZINC000717778141 712675631 /nfs/dbraw/zinc/67/56/31/712675631.db2.gz XKJQKCBMQAEFCE-SNVBAGLBSA-N 1 1 222.292 0.333 20 30 BCEDMO C#CC[C@H](CO)[NH2+]Cc1cn(C(C)C)nn1 ZINC000717841849 712691940 /nfs/dbraw/zinc/69/19/40/712691940.db2.gz WYEQUIMIEDFWPA-SNVBAGLBSA-N 1 1 222.292 0.333 20 30 BCEDMO C[C@H](C#N)OCC[N@H+]1CCC[C@@H](O)[C@H]1C ZINC000384901418 712704305 /nfs/dbraw/zinc/70/43/05/712704305.db2.gz WSRVMCAKFHKXIS-GMTAPVOTSA-N 1 1 212.293 0.760 20 30 BCEDMO C[C@@H](C#N)OCC[N@H+]1C[C@@H]2COC[C@@H]2C1 ZINC000718227022 712754603 /nfs/dbraw/zinc/75/46/03/712754603.db2.gz RSHDUFYRCKMZHC-GARJFASQSA-N 1 1 210.277 0.493 20 30 BCEDMO C=CCC[N@@H+]1CC[C@@H]1CNC(=O)c1cncn1C ZINC001038475016 710689686 /nfs/dbraw/zinc/68/96/86/710689686.db2.gz ALPOYELLCVTAAV-LLVKDONJSA-N 1 1 248.330 0.800 20 30 BCEDMO C=CC[N@H+]1CC[C@H]1CNC(=O)c1nccc(C)n1 ZINC001038208235 710679507 /nfs/dbraw/zinc/67/95/07/710679507.db2.gz MBYSQLUSKDALFB-NSHDSACASA-N 1 1 246.314 0.775 20 30 BCEDMO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1nccc(C)n1 ZINC001038208235 710679514 /nfs/dbraw/zinc/67/95/14/710679514.db2.gz MBYSQLUSKDALFB-NSHDSACASA-N 1 1 246.314 0.775 20 30 BCEDMO C=CCC[N@@H+]1CC[C@@H]1CNC(=O)c1cnn(C)n1 ZINC001038818301 710708424 /nfs/dbraw/zinc/70/84/24/710708424.db2.gz RSYCZFPDXLHFHL-SNVBAGLBSA-N 1 1 249.318 0.195 20 30 BCEDMO C=CCC[N@H+]1CC[C@@H]1CNC(=O)c1nnc[nH]1 ZINC001038842443 710709111 /nfs/dbraw/zinc/70/91/11/710709111.db2.gz SOKVHCOPKLNLQL-SECBINFHSA-N 1 1 235.291 0.185 20 30 BCEDMO C=CCC[N@@H+]1CC[C@@H]1CNC(=O)c1ncn[nH]1 ZINC001038842443 710709115 /nfs/dbraw/zinc/70/91/15/710709115.db2.gz SOKVHCOPKLNLQL-SECBINFHSA-N 1 1 235.291 0.185 20 30 BCEDMO C=CCC[N@H+]1CC[C@@H]1CNC(=O)c1ncn[nH]1 ZINC001038842443 710709119 /nfs/dbraw/zinc/70/91/19/710709119.db2.gz SOKVHCOPKLNLQL-SECBINFHSA-N 1 1 235.291 0.185 20 30 BCEDMO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1ncccn1 ZINC001038836623 710709542 /nfs/dbraw/zinc/70/95/42/710709542.db2.gz KLAGVDJUUWGFAM-JTQLQIEISA-N 1 1 232.287 0.467 20 30 BCEDMO C=CC[N@H+]1CC[C@H]1CNC(=O)c1ncccn1 ZINC001038836623 710709546 /nfs/dbraw/zinc/70/95/46/710709546.db2.gz KLAGVDJUUWGFAM-JTQLQIEISA-N 1 1 232.287 0.467 20 30 BCEDMO C#CCC[N@H+]1CC[C@@H]1CNC(=O)c1ncccn1 ZINC001038834105 710710975 /nfs/dbraw/zinc/71/09/75/710710975.db2.gz WVKZZZYVVJCVFU-LLVKDONJSA-N 1 1 244.298 0.304 20 30 BCEDMO C#CCC[N@@H+]1CC[C@@H]1CNC(=O)c1ncccn1 ZINC001038834105 710710979 /nfs/dbraw/zinc/71/09/79/710710979.db2.gz WVKZZZYVVJCVFU-LLVKDONJSA-N 1 1 244.298 0.304 20 30 BCEDMO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1cn(CC)nn1 ZINC001038853748 710712998 /nfs/dbraw/zinc/71/29/98/710712998.db2.gz MSJNELURYKNAEG-SNVBAGLBSA-N 1 1 249.318 0.288 20 30 BCEDMO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1cn(CC)nn1 ZINC001038853748 710713005 /nfs/dbraw/zinc/71/30/05/710713005.db2.gz MSJNELURYKNAEG-SNVBAGLBSA-N 1 1 249.318 0.288 20 30 BCEDMO C=CC[N@H+]1CC[C@H]1CNC(=O)c1cn(CC)cn1 ZINC001038923777 710713595 /nfs/dbraw/zinc/71/35/95/710713595.db2.gz XEAZOBMNUJGUDC-NSHDSACASA-N 1 1 248.330 0.893 20 30 BCEDMO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1cn(CC)cn1 ZINC001038923777 710713597 /nfs/dbraw/zinc/71/35/97/710713597.db2.gz XEAZOBMNUJGUDC-NSHDSACASA-N 1 1 248.330 0.893 20 30 BCEDMO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1ccc(=O)[nH]c1 ZINC001038986257 710717509 /nfs/dbraw/zinc/71/75/09/710717509.db2.gz MANDGHQQURMHEZ-LLVKDONJSA-N 1 1 245.282 0.225 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccc(=O)[nH]c1 ZINC001038986257 710717513 /nfs/dbraw/zinc/71/75/13/710717513.db2.gz MANDGHQQURMHEZ-LLVKDONJSA-N 1 1 245.282 0.225 20 30 BCEDMO C#CCCN1CC[C@@H]1CNC(=O)[C@H]1CC[N@@H+](C)C1 ZINC001039026824 710717634 /nfs/dbraw/zinc/71/76/34/710717634.db2.gz IJHYREIYSHCNQL-QWHCGFSZSA-N 1 1 249.358 0.152 20 30 BCEDMO C#CCCN1CC[C@@H]1CNC(=O)[C@H]1CC[N@H+](C)C1 ZINC001039026824 710717639 /nfs/dbraw/zinc/71/76/39/710717639.db2.gz IJHYREIYSHCNQL-QWHCGFSZSA-N 1 1 249.358 0.152 20 30 BCEDMO C#CC[N@H+]1CC[C@H]1CNC(=O)c1ccc(=O)[nH]c1 ZINC001038986258 710717669 /nfs/dbraw/zinc/71/76/69/710717669.db2.gz MANDGHQQURMHEZ-NSHDSACASA-N 1 1 245.282 0.225 20 30 BCEDMO C#CC[N@@H+]1CC[C@H]1CNC(=O)c1ccc(=O)[nH]c1 ZINC001038986258 710717674 /nfs/dbraw/zinc/71/76/74/710717674.db2.gz MANDGHQQURMHEZ-NSHDSACASA-N 1 1 245.282 0.225 20 30 BCEDMO C#CCCN1CC[C@H]1CNC(=O)[C@@H]1CC[N@@H+](C)C1 ZINC001039026823 710717772 /nfs/dbraw/zinc/71/77/72/710717772.db2.gz IJHYREIYSHCNQL-OLZOCXBDSA-N 1 1 249.358 0.152 20 30 BCEDMO C#CCCN1CC[C@H]1CNC(=O)[C@@H]1CC[N@H+](C)C1 ZINC001039026823 710717774 /nfs/dbraw/zinc/71/77/74/710717774.db2.gz IJHYREIYSHCNQL-OLZOCXBDSA-N 1 1 249.358 0.152 20 30 BCEDMO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1ccc(=O)[nH]c1 ZINC001038986781 710718550 /nfs/dbraw/zinc/71/85/50/710718550.db2.gz PCVJDFFYJCFGNG-NSHDSACASA-N 1 1 247.298 0.777 20 30 BCEDMO C=CC[N@H+]1CC[C@H]1CNC(=O)c1ccc(=O)[nH]c1 ZINC001038986781 710718552 /nfs/dbraw/zinc/71/85/52/710718552.db2.gz PCVJDFFYJCFGNG-NSHDSACASA-N 1 1 247.298 0.777 20 30 BCEDMO C#CCC[N@H+]1CC[C@@H]1CNC(=O)c1nonc1C ZINC001039081470 710720166 /nfs/dbraw/zinc/72/01/66/710720166.db2.gz IQXJCRFATJITRB-SNVBAGLBSA-N 1 1 248.286 0.205 20 30 BCEDMO C#CCC[N@@H+]1CC[C@@H]1CNC(=O)c1nonc1C ZINC001039081470 710720170 /nfs/dbraw/zinc/72/01/70/710720170.db2.gz IQXJCRFATJITRB-SNVBAGLBSA-N 1 1 248.286 0.205 20 30 BCEDMO C=CC[N@@H+]1CC[C@@]2(CCN(C(=O)COC)C2)C1 ZINC001040970317 710761470 /nfs/dbraw/zinc/76/14/70/710761470.db2.gz YRTOOYPGRCZTEI-CYBMUJFWSA-N 1 1 238.331 0.743 20 30 BCEDMO C#CCC[N@@H+]1CC[C@H]2CCN(C(C)=O)C[C@@H]21 ZINC001041868710 710769730 /nfs/dbraw/zinc/76/97/30/710769730.db2.gz LQYUWWKZZGDYSJ-STQMWFEESA-N 1 1 220.316 0.952 20 30 BCEDMO C#CC[N@H+]1CC[C@H]2CCN(C(=O)C(F)F)C[C@H]21 ZINC001041877393 710771770 /nfs/dbraw/zinc/77/17/70/710771770.db2.gz CZQVIXCGCDXIFC-VHSXEESVSA-N 1 1 242.269 0.808 20 30 BCEDMO C#CC[N@@H+]1CC[C@H]2CCN(C(=O)C(F)F)C[C@H]21 ZINC001041877393 710771771 /nfs/dbraw/zinc/77/17/71/710771771.db2.gz CZQVIXCGCDXIFC-VHSXEESVSA-N 1 1 242.269 0.808 20 30 BCEDMO C#CCC[NH+]1CC(N(C)C(=O)[C@@H]2C[C@H]2C)C1 ZINC001042436209 710782635 /nfs/dbraw/zinc/78/26/35/710782635.db2.gz WIDQWXJZSVWQKI-ZYHUDNBSSA-N 1 1 220.316 0.808 20 30 BCEDMO C=CCC[NH+]1CC(N(C)C(=O)Cn2ccnc2)C1 ZINC001044368385 710825050 /nfs/dbraw/zinc/82/50/50/710825050.db2.gz PBBTWEKTRBJPKF-UHFFFAOYSA-N 1 1 248.330 0.602 20 30 BCEDMO C#CC[NH2+][C@@H]1CCN(C(=O)c2ccn[nH]2)[C@@H](C)C1 ZINC001044478107 710827958 /nfs/dbraw/zinc/82/79/58/710827958.db2.gz LIQUASPRSORNRX-WDEREUQCSA-N 1 1 246.314 0.626 20 30 BCEDMO C#CC[N@@H+]1CC[C@](C)(NC(=O)[C@H]2CCCO2)C1 ZINC001046124598 710849911 /nfs/dbraw/zinc/84/99/11/710849911.db2.gz XLWKBWRGRPTYIZ-YPMHNXCESA-N 1 1 236.315 0.379 20 30 BCEDMO CC#CC[N@@H+]1CC[C@@](C)(NC(=O)c2ccon2)C1 ZINC001046171658 710853027 /nfs/dbraw/zinc/85/30/27/710853027.db2.gz PMZGBYNMZYNRCA-CYBMUJFWSA-N 1 1 247.298 0.892 20 30 BCEDMO CC#CC[N@H+]1CC[C@@](C)(NC(=O)c2ccon2)C1 ZINC001046171658 710853031 /nfs/dbraw/zinc/85/30/31/710853031.db2.gz PMZGBYNMZYNRCA-CYBMUJFWSA-N 1 1 247.298 0.892 20 30 BCEDMO C#CC[N@@H+]1CC[C@@](C)(NC(=O)c2ccnn2C)C1 ZINC001046182328 710854744 /nfs/dbraw/zinc/85/47/44/710854744.db2.gz GCNZRGLJLZAQGT-CYBMUJFWSA-N 1 1 246.314 0.248 20 30 BCEDMO C#CC[N@@H+]1CC[C@@](C)(NC(=O)[C@H]2C[C@@H]2C)C1 ZINC001046549656 710862214 /nfs/dbraw/zinc/86/22/14/710862214.db2.gz IZZBWDOBYVQRAM-GMXVVIOVSA-N 1 1 220.316 0.856 20 30 BCEDMO CC#CC(=O)N(C)[C@@H]1CC[N@H+](C2CC2)C1 ZINC000801155637 710865930 /nfs/dbraw/zinc/86/59/30/710865930.db2.gz PJHYOGLZLHABQX-LLVKDONJSA-N 1 1 206.289 0.705 20 30 BCEDMO C=CCC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)C(C)C)C1 ZINC001047308500 710870700 /nfs/dbraw/zinc/87/07/00/710870700.db2.gz MCYKVAWAOGSCIU-RYUDHWBXSA-N 1 1 240.347 0.722 20 30 BCEDMO C=CC[N@@H+]1C[C@H]2CN(C(=O)c3ncc[nH]3)C[C@H]2C1 ZINC001048806655 710888135 /nfs/dbraw/zinc/88/81/35/710888135.db2.gz HCRWFLMPWMDEIM-PHIMTYICSA-N 1 1 246.314 0.600 20 30 BCEDMO C=CCC[N@H+]1CCOC[C@H]1CNC(C)=O ZINC001050778196 710954722 /nfs/dbraw/zinc/95/47/22/710954722.db2.gz LOEKGEVHXDHPHD-LLVKDONJSA-N 1 1 212.293 0.399 20 30 BCEDMO C=CCC[N@@H+]1CCOC[C@H]1CNC(C)=O ZINC001050778196 710954726 /nfs/dbraw/zinc/95/47/26/710954726.db2.gz LOEKGEVHXDHPHD-LLVKDONJSA-N 1 1 212.293 0.399 20 30 BCEDMO C#CCCN1CC[NH+]([C@@H]2CCN(C(C)=O)C2)CC1 ZINC001051963576 710959605 /nfs/dbraw/zinc/95/96/05/710959605.db2.gz XMFGNAGOYCVBHR-CQSZACIVSA-N 1 1 249.358 0.248 20 30 BCEDMO C#C[C@@](C)(CC)NC[C@H](O)C[N@H+](C)CC ZINC000384130154 710988978 /nfs/dbraw/zinc/98/89/78/710988978.db2.gz AIXDSUOYPCTWHX-RYUDHWBXSA-N 1 1 212.337 0.691 20 30 BCEDMO C#C[C@@](C)(CC)[NH2+]C[C@H](O)CN(C)CC ZINC000384130154 710988980 /nfs/dbraw/zinc/98/89/80/710988980.db2.gz AIXDSUOYPCTWHX-RYUDHWBXSA-N 1 1 212.337 0.691 20 30 BCEDMO C#CCNC(=O)C[N@@H+]1CCSCC[C@@H]1C ZINC000385159966 711006264 /nfs/dbraw/zinc/00/62/64/711006264.db2.gz BBUBMJXSWMMKQG-JTQLQIEISA-N 1 1 226.345 0.563 20 30 BCEDMO C[NH+]1CC[C@@H]2C[N@H+](CCOCCC#N)C[C@@H]2C1 ZINC000385177469 711007404 /nfs/dbraw/zinc/00/74/04/711007404.db2.gz ASWIWNUZZXWOQW-OLZOCXBDSA-N 1 1 237.347 0.800 20 30 BCEDMO C[NH+]1CC[C@@H]2C[N@@H+](CCOCCC#N)C[C@@H]2C1 ZINC000385177469 711007408 /nfs/dbraw/zinc/00/74/08/711007408.db2.gz ASWIWNUZZXWOQW-OLZOCXBDSA-N 1 1 237.347 0.800 20 30 BCEDMO C#C[C@](C)(CC)NC(=O)[C@H]1CC[N@@H+](C)C1 ZINC000387182283 711041690 /nfs/dbraw/zinc/04/16/90/711041690.db2.gz DSIXRZJHCSDMCE-CMPLNLGQSA-N 1 1 208.305 0.856 20 30 BCEDMO C[C@@H](C#N)OCC[N@H+]1C[C@H](O)C(C)(C)C1 ZINC000388194422 711053236 /nfs/dbraw/zinc/05/32/36/711053236.db2.gz NOHHVKYNDSHDMH-UWVGGRQHSA-N 1 1 212.293 0.618 20 30 BCEDMO C=CCC[N@@H+](CC)CCS(C)(=O)=O ZINC000388693797 711065003 /nfs/dbraw/zinc/06/50/03/711065003.db2.gz LPQXGXDFAHLIOU-UHFFFAOYSA-N 1 1 205.323 0.929 20 30 BCEDMO C=CCC[N@H+](CC)CCS(C)(=O)=O ZINC000388693797 711065005 /nfs/dbraw/zinc/06/50/05/711065005.db2.gz LPQXGXDFAHLIOU-UHFFFAOYSA-N 1 1 205.323 0.929 20 30 BCEDMO C#C[C@H]([NH2+][C@@H](C)CS(C)(=O)=O)[C@@H]1CCCO1 ZINC000390297865 711111703 /nfs/dbraw/zinc/11/17/03/711111703.db2.gz BJTGRYVSFNPYDW-DCAQKATOSA-N 1 1 245.344 0.190 20 30 BCEDMO CC[N@@H+](C)C[C@@H](O)CN1CCC[C@@H](C#N)C1 ZINC000390610672 711128097 /nfs/dbraw/zinc/12/80/97/711128097.db2.gz ZPCNDJPZAKNGSK-NWDGAFQWSA-N 1 1 225.336 0.535 20 30 BCEDMO C#CC[N@@H+](C)CCCNCc1cncnc1 ZINC000392815129 711152215 /nfs/dbraw/zinc/15/22/15/711152215.db2.gz OWOGETJKTDEFAY-UHFFFAOYSA-N 1 1 218.304 0.521 20 30 BCEDMO C#CCN(C)CCC[NH2+]Cc1cncnc1 ZINC000392815129 711152218 /nfs/dbraw/zinc/15/22/18/711152218.db2.gz OWOGETJKTDEFAY-UHFFFAOYSA-N 1 1 218.304 0.521 20 30 BCEDMO C#CC[N@H+](C)CCCNC(=O)c1ccn(C)n1 ZINC000392780631 711152697 /nfs/dbraw/zinc/15/26/97/711152697.db2.gz ZGQFPLDZSHEMHY-UHFFFAOYSA-N 1 1 234.303 0.105 20 30 BCEDMO C#CC[N@@H+]1CC[C@]2(C1)CN(C(C)=O)C[C@@H](C)O2 ZINC001071107825 711166620 /nfs/dbraw/zinc/16/66/20/711166620.db2.gz ONXRJDUFZYRAMF-YPMHNXCESA-N 1 1 236.315 0.331 20 30 BCEDMO Nc1ncc2c(n1)CCCC2=[NH+]NC1CC1 ZINC000393905506 711178365 /nfs/dbraw/zinc/17/83/65/711178365.db2.gz GEUHADHOEPMKCO-UHFFFAOYSA-N 1 1 217.276 0.682 20 30 BCEDMO C#CC[N@H+]1C[C@@H](NC(=O)c2ncc[nH]2)CC[C@H]1C ZINC001071493460 711194059 /nfs/dbraw/zinc/19/40/59/711194059.db2.gz CRJQBZPNVVXEGY-MNOVXSKESA-N 1 1 246.314 0.626 20 30 BCEDMO C#CC[N@@H+]1C[C@@H](NC(=O)c2ncc[nH]2)CC[C@H]1C 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C#CC[N@H+]1CC[C@@H](N(C)C(=O)c2nonc2C)C1 ZINC001033710738 712014249 /nfs/dbraw/zinc/01/42/49/712014249.db2.gz PYYMNSCFYSFDLN-SNVBAGLBSA-N 1 1 248.286 0.158 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H](N(C)C(=O)c2nonc2C)C1 ZINC001033710738 712014250 /nfs/dbraw/zinc/01/42/50/712014250.db2.gz PYYMNSCFYSFDLN-SNVBAGLBSA-N 1 1 248.286 0.158 20 30 BCEDMO C#C[C@H]([NH2+]Cc1ncnn1C)C(C)(C)C ZINC000702255542 712042272 /nfs/dbraw/zinc/04/22/72/712042272.db2.gz KESLFHKHYDLDIC-VIFPVBQESA-N 1 1 206.293 0.953 20 30 BCEDMO C=C[C@H](C(=O)OC)N1C[C@@H]2C[N@@H+](C)C[C@]2(C)C1 ZINC000702276939 712044869 /nfs/dbraw/zinc/04/48/69/712044869.db2.gz YSKGGGQFTQTISH-DMDPSCGWSA-N 1 1 238.331 0.598 20 30 BCEDMO C[N@H+]1C[C@@H]2CN(c3cc(C#N)cnn3)C[C@]2(C)C1 ZINC000702465003 712053734 /nfs/dbraw/zinc/05/37/34/712053734.db2.gz LTUOZXGYBXWVNP-YPMHNXCESA-N 1 1 243.314 0.736 20 30 BCEDMO C[N@H+]1C[C@@H]2CN(C(=O)C(C)(C)C#N)C[C@]2(C)C1 ZINC000702477903 712054231 /nfs/dbraw/zinc/05/42/31/712054231.db2.gz IMLKGMSLNFUPGM-MFKMUULPSA-N 1 1 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225.288 0.398 20 30 BCEDMO C#CCNC(=O)C[N@H+](C)CCc1nccs1 ZINC000708492027 712211043 /nfs/dbraw/zinc/21/10/43/712211043.db2.gz LBVCLTALKRLFTH-UHFFFAOYSA-N 1 1 237.328 0.367 20 30 BCEDMO C#CCNC(=O)C[N@@H+](C)CCc1nccs1 ZINC000708492027 712211045 /nfs/dbraw/zinc/21/10/45/712211045.db2.gz LBVCLTALKRLFTH-UHFFFAOYSA-N 1 1 237.328 0.367 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H]2CN(C(=O)CC)CC[C@H]21 ZINC001036608518 712223800 /nfs/dbraw/zinc/22/38/00/712223800.db2.gz MDRZLUIIUXDWBT-VXGBXAGGSA-N 1 1 220.316 0.952 20 30 BCEDMO C#CC[N@@H+]1CC[C@H]2CN(C(=O)C3CC3)CC[C@@H]21 ZINC001036614158 712226098 /nfs/dbraw/zinc/22/60/98/712226098.db2.gz RDSAFFDMJVPDIV-STQMWFEESA-N 1 1 232.327 0.952 20 30 BCEDMO C#CCNC(=O)[C@H](C)[N@H+]1CCC[C@@](O)(CC)C1 ZINC000710625711 712263915 /nfs/dbraw/zinc/26/39/15/712263915.db2.gz CNMCEULRNVJRKP-AAEUAGOBSA-N 1 1 238.331 0.361 20 30 BCEDMO C#CCC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2ccn[nH]2)C1 ZINC001079443225 712348796 /nfs/dbraw/zinc/34/87/96/712348796.db2.gz 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C[C@@H]1C[N@@H+](C[C@@H](O)CN(C)CCC#N)[C@@H]1C ZINC000414130005 398218162 /nfs/dbraw/zinc/21/81/62/398218162.db2.gz WKHKJRDWFWGORU-UTUOFQBUSA-N 1 1 225.336 0.533 20 30 BCEDMO C[C@@H]1C[N@@H+](C[C@H](O)CN(C)CCC#N)[C@H]1C ZINC000414129997 398218192 /nfs/dbraw/zinc/21/81/92/398218192.db2.gz WKHKJRDWFWGORU-GRYCIOLGSA-N 1 1 225.336 0.533 20 30 BCEDMO C=CCC(C)(C)C(=O)NCC[N@H+]1CC[C@H](O)C1 ZINC000629917115 361774480 /nfs/dbraw/zinc/77/44/80/361774480.db2.gz LWNXWMQTBVPYGP-NSHDSACASA-N 1 1 240.347 0.772 20 30 BCEDMO COC(=O)[C@](C)(O)C[N@H+](C)C[C@H](C)C#N ZINC000251102769 136226665 /nfs/dbraw/zinc/22/66/65/136226665.db2.gz NGLLAEKNLZHSKM-PSASIEDQSA-N 1 1 214.265 0.002 20 30 BCEDMO COC(=O)[C@](C)(O)C[N@@H+](C)C[C@H](C)C#N ZINC000251102769 136226666 /nfs/dbraw/zinc/22/66/66/136226666.db2.gz NGLLAEKNLZHSKM-PSASIEDQSA-N 1 1 214.265 0.002 20 30 BCEDMO C[C@H]1C[N@@H+](CCCNC(=O)CC#N)CCCO1 ZINC000432548018 398238579 /nfs/dbraw/zinc/23/85/79/398238579.db2.gz WBFHKFDAVYKPCX-NSHDSACASA-N 1 1 239.319 0.517 20 30 BCEDMO C=CC[N@H+](C[C@](C)(O)C(=O)OC)C1CC1 ZINC000343767625 365624354 /nfs/dbraw/zinc/62/43/54/365624354.db2.gz OIPCCDVGHYNDBX-NSHDSACASA-N 1 1 213.277 0.561 20 30 BCEDMO C[C@H](CCC#N)C[N@@H+]1CCN(C)C(=O)C1 ZINC000602471333 349541924 /nfs/dbraw/zinc/54/19/24/349541924.db2.gz CENJSFREBQJCDG-SNVBAGLBSA-N 1 1 209.293 0.700 20 30 BCEDMO C[C@H](CCC#N)C[N@H+]1CCN(C)C(=O)C1 ZINC000602471333 349541927 /nfs/dbraw/zinc/54/19/27/349541927.db2.gz CENJSFREBQJCDG-SNVBAGLBSA-N 1 1 209.293 0.700 20 30 BCEDMO C=CCNC(=O)[C@@H](C)N1CC[NH+](C2CC2)CC1 ZINC000343529421 136231124 /nfs/dbraw/zinc/23/11/24/136231124.db2.gz UZMFVNNEVSVUJW-LLVKDONJSA-N 1 1 237.347 0.457 20 30 BCEDMO C[C@]1(O)CC[N@@H+](Cc2cccc(C#N)n2)C1 ZINC000602486858 349569282 /nfs/dbraw/zinc/56/92/82/349569282.db2.gz WHTTXSZQROXJFN-LBPRGKRZSA-N 1 1 217.272 0.910 20 30 BCEDMO C[C@@]1(F)C[NH2+]CCN(C(=O)C2(C#N)CCC2)C1 ZINC000602496562 349558809 /nfs/dbraw/zinc/55/88/09/349558809.db2.gz SXEZFYMXAPBNJI-LLVKDONJSA-N 1 1 239.294 0.840 20 30 BCEDMO C[N@H+]1CCCC[C@@H]1C(=O)N1CCO[C@@H](C#N)C1 ZINC000259869808 349589582 /nfs/dbraw/zinc/58/95/82/349589582.db2.gz JGMQLAHRVWTDHK-WDEREUQCSA-N 1 1 237.303 0.222 20 30 BCEDMO C=C[C@](C)(O)C(=O)N(C)[C@H]1CC[N@H+](C(C)C)C1 ZINC000616156948 398279946 /nfs/dbraw/zinc/27/99/46/398279946.db2.gz QLTSEYAKCVNSAK-AAEUAGOBSA-N 1 1 240.347 0.865 20 30 BCEDMO C=CCC[C@H](O)C[N@H+]1CCN2CCOC[C@H]2C1 ZINC000348777239 136238511 /nfs/dbraw/zinc/23/85/11/136238511.db2.gz UQUHKKWPVPIERO-OLZOCXBDSA-N 1 1 240.347 0.330 20 30 BCEDMO C=C[C@@H](C)NC(=O)NCC(F)(F)C[NH3+] ZINC000418545875 192043783 /nfs/dbraw/zinc/04/37/83/192043783.db2.gz WKNMFPCEJDEPEF-ZCFIWIBFSA-N 1 1 207.224 0.454 20 30 BCEDMO C=CCC[C@@H](O)C[N@H+]1CCN2CCOC[C@@H]2C1 ZINC000348777240 136238802 /nfs/dbraw/zinc/23/88/02/136238802.db2.gz UQUHKKWPVPIERO-QWHCGFSZSA-N 1 1 240.347 0.330 20 30 BCEDMO C#CC[N@H+]1CCC[C@@H]1C(=O)N1CCSCC1 ZINC000067117999 361976828 /nfs/dbraw/zinc/97/68/28/361976828.db2.gz MEKUPRJRXYTIBD-LLVKDONJSA-N 1 1 238.356 0.659 20 30 BCEDMO C#CC[N@@H+]1CCC[C@@H]1C(=O)N1CCSCC1 ZINC000067117999 361976830 /nfs/dbraw/zinc/97/68/30/361976830.db2.gz MEKUPRJRXYTIBD-LLVKDONJSA-N 1 1 238.356 0.659 20 30 BCEDMO C#CCNC(=O)N(C)[C@H]1CC[N@@H+](C)[C@H](C)C1 ZINC000173892383 166176782 /nfs/dbraw/zinc/17/67/82/166176782.db2.gz PGCKFBPRXZLGMH-MNOVXSKESA-N 1 1 223.320 0.744 20 30 BCEDMO CC[N@@H+](CCOCCO)Cc1cccc(C#N)n1 ZINC000602651459 349659417 /nfs/dbraw/zinc/65/94/17/349659417.db2.gz HXHVNIJOCNSTMP-UHFFFAOYSA-N 1 1 249.314 0.784 20 30 BCEDMO C[C@H](CCC#N)C[N@H+]1CC[C@@H](S(N)(=O)=O)C1 ZINC000602626638 349663603 /nfs/dbraw/zinc/66/36/03/349663603.db2.gz MLZIRVJRCUQGOB-NXEZZACHSA-N 1 1 245.348 0.289 20 30 BCEDMO C[C@@H](CCC#N)C[N@H+]1CCC[C@](O)(CO)C1 ZINC000602689267 349679158 /nfs/dbraw/zinc/67/91/58/349679158.db2.gz BFILVESXTSKDKU-NWDGAFQWSA-N 1 1 226.320 0.745 20 30 BCEDMO C[C@@H](CCC#N)C[N@H+]1CCOC[C@@H](O)C1 ZINC000602681862 349674460 /nfs/dbraw/zinc/67/44/60/349674460.db2.gz XGHRDIHTCCYJJG-QWRGUYRKSA-N 1 1 212.293 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20 30 BCEDMO C#CCNC(=O)[C@@H](C)[NH2+][C@H](CC)CC#N ZINC000491689192 388310935 /nfs/dbraw/zinc/31/09/35/388310935.db2.gz HGGVMUIXBSNWDP-NXEZZACHSA-N 1 1 207.277 0.406 20 30 BCEDMO C#CCN(CC#CC)Cc1c[nH+]c(N(C)C)n1C ZINC000491696960 388311949 /nfs/dbraw/zinc/31/19/49/388311949.db2.gz ZIDBBEVNUIDXHR-UHFFFAOYSA-N 1 1 244.342 0.945 20 30 BCEDMO C#CC[N@@H+](C)[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C ZINC000491698353 388312258 /nfs/dbraw/zinc/31/22/58/388312258.db2.gz HKGBDHLRUMJRMC-YPMHNXCESA-N 1 1 235.331 0.994 20 30 BCEDMO C#CC[N@H+](C)[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C ZINC000491698353 388312259 /nfs/dbraw/zinc/31/22/59/388312259.db2.gz HKGBDHLRUMJRMC-YPMHNXCESA-N 1 1 235.331 0.994 20 30 BCEDMO C#CCNC(=O)CC[N@H+](C)[C@@H]1CCCC[C@H]1O ZINC000491725795 388315117 /nfs/dbraw/zinc/31/51/17/388315117.db2.gz BYJWMUDTSVDZGW-VXGBXAGGSA-N 1 1 238.331 0.361 20 30 BCEDMO C#C[C@H](C)N(C)C(=O)NCCn1cc[nH+]c1C ZINC000491726109 388315165 /nfs/dbraw/zinc/31/51/65/388315165.db2.gz JIKPSOLZIVBZHE-JTQLQIEISA-N 1 1 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20 30 BCEDMO C#CCNC(=O)[C@H](C)[N@H+]1CC[C@@H]2OCC[C@@H]2C1 ZINC000491748657 388317347 /nfs/dbraw/zinc/31/73/47/388317347.db2.gz YHKQBHNWZPYZBC-TUAOUCFPSA-N 1 1 236.315 0.235 20 30 BCEDMO C#CC[N@@H+]1CC[C@@](C(N)=O)(c2ccccc2)C1 ZINC000491776524 388319760 /nfs/dbraw/zinc/31/97/60/388319760.db2.gz WEZDMKWKIRXBRW-AWEZNQCLSA-N 1 1 228.295 0.749 20 30 BCEDMO C#CC[N@@H+](CC#CC)CC[C@@H]1CCNC1=O ZINC000491785519 388321024 /nfs/dbraw/zinc/32/10/24/388321024.db2.gz RMJXEVHXCBVAPO-LBPRGKRZSA-N 1 1 218.300 0.471 20 30 BCEDMO C#C[C@H](C)[N@@H+](C)C[C@H](O)COC[C@@H]1CCCO1 ZINC000491816303 388323192 /nfs/dbraw/zinc/32/31/92/388323192.db2.gz WCIJKVNNNRRJND-AVGNSLFASA-N 1 1 241.331 0.496 20 30 BCEDMO C#C[C@H](C)[N@H+](C)CC(=O)NCc1ccco1 ZINC000491816755 388323436 /nfs/dbraw/zinc/32/34/36/388323436.db2.gz TWFGHEQEFVZUQL-JTQLQIEISA-N 1 1 220.272 0.849 20 30 BCEDMO C#C[C@H](C)[N@@H+](C)CC(=O)NCc1ccco1 ZINC000491816755 388323437 /nfs/dbraw/zinc/32/34/37/388323437.db2.gz TWFGHEQEFVZUQL-JTQLQIEISA-N 1 1 220.272 0.849 20 30 BCEDMO C#CCNC(=O)CCN[C@@H](C)C[NH+](CC)CC ZINC000491817379 388323558 /nfs/dbraw/zinc/32/35/58/388323558.db2.gz OJTYBIHOOPUOMX-LBPRGKRZSA-N 1 1 239.363 0.446 20 30 BCEDMO C#CC[N@H+](CC#CC)CCc1ccnn1C ZINC000491818159 388323574 /nfs/dbraw/zinc/32/35/74/388323574.db2.gz PQVBCLZOVCGSGD-UHFFFAOYSA-N 1 1 215.300 0.921 20 30 BCEDMO C#CC[N@@H+](CC#CC)CCc1ccnn1C ZINC000491818159 388323575 /nfs/dbraw/zinc/32/35/75/388323575.db2.gz PQVBCLZOVCGSGD-UHFFFAOYSA-N 1 1 215.300 0.921 20 30 BCEDMO C#CC[NH+]1CCC(C(=O)NCCN2CCC2)CC1 ZINC000491819590 388323816 /nfs/dbraw/zinc/32/38/16/388323816.db2.gz ONRDNANYHQZLRG-UHFFFAOYSA-N 1 1 249.358 0.154 20 30 BCEDMO C#C[C@@H](CC)NC(=O)C[N@H+]1CC[C@@H](C)C1 ZINC000491820630 388323851 /nfs/dbraw/zinc/32/38/51/388323851.db2.gz YMAHBVSFPRRGSM-MNOVXSKESA-N 1 1 208.305 0.856 20 30 BCEDMO C#CC[N@@H+](CCO)CCNC(=O)OC(C)(C)C ZINC000490987192 388263668 /nfs/dbraw/zinc/26/36/68/388263668.db2.gz YPKOPRWAWSPFHE-UHFFFAOYSA-N 1 1 242.319 0.439 20 30 BCEDMO 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212.341 0.654 20 30 BCEDMO CCCCN(C)CCNC1=[NH+]C[C@H](C)N1 ZINC000849005375 588432029 /nfs/dbraw/zinc/43/20/29/588432029.db2.gz AZSUKRCXJSATCU-JTQLQIEISA-N 1 1 212.341 0.656 20 30 BCEDMO CNC(NC[C@H]1CCCCN1C1CC1)=[NH+]C ZINC000849023215 588439534 /nfs/dbraw/zinc/43/95/34/588439534.db2.gz YXFSRQAFUBSEDW-LLVKDONJSA-N 1 1 224.352 0.798 20 30 BCEDMO C[NH+]=C(NCc1n[nH]c(C(C)C)n1)NC1CC1 ZINC000849034629 588444427 /nfs/dbraw/zinc/44/44/27/588444427.db2.gz AQNCNNACLDJEFR-UHFFFAOYSA-N 1 1 236.323 0.756 20 30 BCEDMO C#CCNC(=O)N(CC)[C@H]1CC[N@@H+](CC)C1 ZINC000849227813 588463900 /nfs/dbraw/zinc/46/39/00/588463900.db2.gz SESLTQWPCLCTHF-NSHDSACASA-N 1 1 223.320 0.745 20 30 BCEDMO C#CCOCC[N@H+](CC)CC(=O)NCC ZINC000851715891 588616022 /nfs/dbraw/zinc/61/60/22/588616022.db2.gz FDDPNCDICOITFQ-UHFFFAOYSA-N 1 1 212.293 0.094 20 30 BCEDMO C#CC[N@H+](CC#CC)C[C@H]1CNC(=O)C1 ZINC000851785316 588628436 /nfs/dbraw/zinc/62/84/36/588628436.db2.gz PMJRHPBAPHDWPF-LLVKDONJSA-N 1 1 204.273 0.081 20 30 BCEDMO 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C#CCOCC[N@@H+]1C[C@@H](SC)[C@@H](N(C)C)C1 ZINC000851878338 588639182 /nfs/dbraw/zinc/63/91/82/588639182.db2.gz BIKOHQQDLIXKPC-NWDGAFQWSA-N 1 1 242.388 0.614 20 30 BCEDMO C#CCOCC[N@H+]1CCN(C)[C@H](C)[C@H]1C ZINC000851889840 588640923 /nfs/dbraw/zinc/64/09/23/588640923.db2.gz PQZPMKMRESDULT-VXGBXAGGSA-N 1 1 210.321 0.661 20 30 BCEDMO C#CCOCCN1CC[N@@H+](C)[C@H](C)[C@H]1C ZINC000851889840 588640924 /nfs/dbraw/zinc/64/09/24/588640924.db2.gz PQZPMKMRESDULT-VXGBXAGGSA-N 1 1 210.321 0.661 20 30 BCEDMO C#CCOCCN1CC[N@H+](C)[C@H](C)[C@H]1C ZINC000851889840 588640925 /nfs/dbraw/zinc/64/09/25/588640925.db2.gz PQZPMKMRESDULT-VXGBXAGGSA-N 1 1 210.321 0.661 20 30 BCEDMO C#CCOCC[N@H+](CC)C[C@H](O)C(F)(F)F ZINC000851955328 588647389 /nfs/dbraw/zinc/64/73/89/588647389.db2.gz FTCDEVSDQIUIEA-VIFPVBQESA-N 1 1 239.237 0.881 20 30 BCEDMO C#CCOCC[N@@H+]1CCC[C@]1(CC)CO ZINC000851972083 588649491 /nfs/dbraw/zinc/64/94/91/588649491.db2.gz VTMIUDFVKFIBMG-GFCCVEGCSA-N 1 1 211.305 0.873 20 30 BCEDMO C#CC[N@@H+](C)CCn1cnc(Br)n1 ZINC000851978542 588651050 /nfs/dbraw/zinc/65/10/50/588651050.db2.gz NRGRUJDFIPJOPK-UHFFFAOYSA-N 1 1 243.108 0.606 20 30 BCEDMO C#CCOCC[N@H+]1CC[C@@H](C)[S@@](=O)CC1 ZINC000851985956 588651798 /nfs/dbraw/zinc/65/17/98/588651798.db2.gz XJBVJSYJRGXUTK-ABAIWWIYSA-N 1 1 229.345 0.479 20 30 BCEDMO C#CCOCC[N@@H+]1CC[C@@H](C)[S@@](=O)CC1 ZINC000851985956 588651799 /nfs/dbraw/zinc/65/17/99/588651799.db2.gz XJBVJSYJRGXUTK-ABAIWWIYSA-N 1 1 229.345 0.479 20 30 BCEDMO C#CCOCC[N@H+]1CC[C@H](C)[S@@](=O)CC1 ZINC000851985958 588651966 /nfs/dbraw/zinc/65/19/66/588651966.db2.gz XJBVJSYJRGXUTK-NHYWBVRUSA-N 1 1 229.345 0.479 20 30 BCEDMO C#CCOCC[N@@H+]1CC[C@H](C)[S@@](=O)CC1 ZINC000851985958 588651967 /nfs/dbraw/zinc/65/19/67/588651967.db2.gz XJBVJSYJRGXUTK-NHYWBVRUSA-N 1 1 229.345 0.479 20 30 BCEDMO C#CCOCC[N@H+]1CCc2cc[nH]c(=O)c2C1 ZINC000851985705 588651975 /nfs/dbraw/zinc/65/19/75/588651975.db2.gz ZMHHJHQIULBKSH-UHFFFAOYSA-N 1 1 232.283 0.795 20 30 BCEDMO C#CCOCC[N@H+](C)[C@@H](CO)COC(C)C ZINC000851986654 588651978 /nfs/dbraw/zinc/65/19/78/588651978.db2.gz DANPSLNWXISWSR-LBPRGKRZSA-N 1 1 229.320 0.354 20 30 BCEDMO C#C[C@H](C)[N@@H+](C)C[C@](O)(C(N)=O)c1ccccc1 ZINC000851989962 588652272 /nfs/dbraw/zinc/65/22/72/588652272.db2.gz MILLVKYVISPJDD-SMDDNHRTSA-N 1 1 246.310 0.313 20 30 BCEDMO C#C[C@H](C)[N@H+](C)C[C@@H](OC)[C@H]1CCOC1 ZINC000851990793 588653019 /nfs/dbraw/zinc/65/30/19/588653019.db2.gz WJUSCBVWVSLIGW-SDDRHHMPSA-N 1 1 211.305 0.991 20 30 BCEDMO C#CCOCC[N@@H+]1CC[C@H]2CN(C)C[C@@H]21 ZINC000852076301 588658847 /nfs/dbraw/zinc/65/88/47/588658847.db2.gz QKPIEHYRBGXDER-RYUDHWBXSA-N 1 1 208.305 0.272 20 30 BCEDMO C#CCOCCN1CC[C@H]2C[N@@H+](C)C[C@@H]21 ZINC000852076301 588658848 /nfs/dbraw/zinc/65/88/48/588658848.db2.gz QKPIEHYRBGXDER-RYUDHWBXSA-N 1 1 208.305 0.272 20 30 BCEDMO C#CCOCCN1CC[C@H]2C[N@H+](C)C[C@@H]21 ZINC000852076301 588658849 /nfs/dbraw/zinc/65/88/49/588658849.db2.gz QKPIEHYRBGXDER-RYUDHWBXSA-N 1 1 208.305 0.272 20 30 BCEDMO C#CCOCCN1CC[C@]2(CC[N@@H+](C)C2)C1 ZINC000852078247 588660197 /nfs/dbraw/zinc/66/01/97/588660197.db2.gz OCCRNPGTJGSBKS-ZDUSSCGKSA-N 1 1 222.332 0.664 20 30 BCEDMO C#CCOCCN1CC[C@]2(CC[N@H+](C)C2)C1 ZINC000852078247 588660198 /nfs/dbraw/zinc/66/01/98/588660198.db2.gz OCCRNPGTJGSBKS-ZDUSSCGKSA-N 1 1 222.332 0.664 20 30 BCEDMO C#CCOCC[N@@H+]1CC[C@H](CO)[C@@H]1CC ZINC000852113162 588664923 /nfs/dbraw/zinc/66/49/23/588664923.db2.gz VNXCSIJDPUYNGI-NEPJUHHUSA-N 1 1 211.305 0.729 20 30 BCEDMO C#CCOCC[N@@H+]1CC[C@@](O)(C(F)F)C1 ZINC000852121332 588665135 /nfs/dbraw/zinc/66/51/35/588665135.db2.gz OFMMXVGNKVKGSW-JTQLQIEISA-N 1 1 219.231 0.338 20 30 BCEDMO C#CCOCC[N@@H+]1CC[C@@H](CCCO)C1 ZINC000852149893 588667463 /nfs/dbraw/zinc/66/74/63/588667463.db2.gz WVUILIBEGMDDMU-GFCCVEGCSA-N 1 1 211.305 0.731 20 30 BCEDMO C#CCOCC[N@@H+]1CC[C@@H](C(=O)N(C)C)C1 ZINC000852171399 588669227 /nfs/dbraw/zinc/66/92/27/588669227.db2.gz FHTVFJRTJJECPZ-LLVKDONJSA-N 1 1 224.304 0.046 20 30 BCEDMO 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219.288 0.989 20 30 BCEDMO C=CCC[N@@H+]1CC[C@H](NC(=O)C(N)=O)C[C@H]1C ZINC000947679069 634082477 /nfs/dbraw/zinc/08/24/77/634082477.db2.gz DZSCNTNCHQAZIC-ZJUUUORDSA-N 1 1 239.319 0.017 20 30 BCEDMO N#CCN1CCC([NH2+][C@H]2C[C@@H](N)C23CCC3)CC1 ZINC000925608599 634145094 /nfs/dbraw/zinc/14/50/94/634145094.db2.gz FZHMGWMIKNSOKC-OLZOCXBDSA-N 1 1 248.374 0.834 20 30 BCEDMO C#C[C@@H]1CCC[N@H+](C[C@@H](O)C2(O)CCC2)C1 ZINC000930884599 634152292 /nfs/dbraw/zinc/15/22/92/634152292.db2.gz GEULZRKFWSJVCE-VXGBXAGGSA-N 1 1 223.316 0.608 20 30 BCEDMO C=CC[N@@H+](C[C@@H](O)C1(O)CCC1)[C@H](C)COC ZINC000930931780 634183031 /nfs/dbraw/zinc/18/30/31/634183031.db2.gz ATCCTTBPWLYTOW-VXGBXAGGSA-N 1 1 243.347 0.785 20 30 BCEDMO C#CC[N@@H+]1CCC[C@H]1CNC(=O)[C@@H]1CCCO1 ZINC001027735957 635129219 /nfs/dbraw/zinc/12/92/19/635129219.db2.gz BOGWTULXTSWSRM-RYUDHWBXSA-N 1 1 236.315 0.379 20 30 BCEDMO C#CC[N@H+]1CCC[C@@H]1CNC(=O)c1cc(C)on1 ZINC001027739347 635133206 /nfs/dbraw/zinc/13/32/06/635133206.db2.gz 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/nfs/dbraw/zinc/21/71/71/635217171.db2.gz ULEJSEBEGUGFSZ-LLVKDONJSA-N 1 1 246.314 0.200 20 30 BCEDMO C#CCN(C)[C@@H]1CCN(C(=O)[C@@H]2CC[N@H+](C)C2)C1 ZINC000980397266 635221193 /nfs/dbraw/zinc/22/11/93/635221193.db2.gz ONRANPUICFKAAN-CHWSQXEVSA-N 1 1 249.358 0.104 20 30 BCEDMO C#CCN(C)[C@@H]1CCN(C(=O)[C@@H]2CC[N@@H+](C)C2)C1 ZINC000980397266 635221199 /nfs/dbraw/zinc/22/11/99/635221199.db2.gz ONRANPUICFKAAN-CHWSQXEVSA-N 1 1 249.358 0.104 20 30 BCEDMO C=CC[N@H+]1CCCN(C(=O)C(F)F)CC1 ZINC000980591227 635237943 /nfs/dbraw/zinc/23/79/43/635237943.db2.gz UORHQUMMNWPKNK-UHFFFAOYSA-N 1 1 218.247 0.972 20 30 BCEDMO C=CC[N@@H+]1CCCN(C(=O)C(F)F)CC1 ZINC000980591227 635237948 /nfs/dbraw/zinc/23/79/48/635237948.db2.gz UORHQUMMNWPKNK-UHFFFAOYSA-N 1 1 218.247 0.972 20 30 BCEDMO C=CC[N@@H+]1CCC[C@H]1CNC(=O)c1cncn1C ZINC001028004903 635299700 /nfs/dbraw/zinc/29/97/00/635299700.db2.gz WQFWEYYLBCAMAX-NSHDSACASA-N 1 1 248.330 0.800 20 30 BCEDMO C=CC[N@@H+]1CCCN(C(=O)CC(C)(C)O)CC1 ZINC000981068835 635315793 /nfs/dbraw/zinc/31/57/93/635315793.db2.gz KRHNKNMPVNGJIT-UHFFFAOYSA-N 1 1 240.347 0.868 20 30 BCEDMO C#CC[N@H+]1CCCN(C(=O)[C@H](O)C(C)C)CC1 ZINC000981090676 635316206 /nfs/dbraw/zinc/31/62/06/635316206.db2.gz WLVHKIYQKQGAGV-GFCCVEGCSA-N 1 1 238.331 0.171 20 30 BCEDMO C#CC[N@@H+]1CCCN(C(=O)[C@H](O)C(C)C)CC1 ZINC000981090676 635316211 /nfs/dbraw/zinc/31/62/11/635316211.db2.gz WLVHKIYQKQGAGV-GFCCVEGCSA-N 1 1 238.331 0.171 20 30 BCEDMO C#CC[NH2+][C@@H]1CCC[C@@H](NC(=O)c2cnn[nH]2)C1 ZINC000981188628 635325541 /nfs/dbraw/zinc/32/55/41/635325541.db2.gz XDKTUGCXTZLWBO-NXEZZACHSA-N 1 1 247.302 0.069 20 30 BCEDMO C#CC[N@H+]1CCCN(C(=O)[C@]23C[C@H]2COC3)CC1 ZINC000981203320 635330369 /nfs/dbraw/zinc/33/03/69/635330369.db2.gz SVHYXURTNONNTL-JSGCOSHPSA-N 1 1 248.326 0.190 20 30 BCEDMO C#CC[N@@H+]1CCCN(C(=O)[C@]23C[C@H]2COC3)CC1 ZINC000981203320 635330378 /nfs/dbraw/zinc/33/03/78/635330378.db2.gz SVHYXURTNONNTL-JSGCOSHPSA-N 1 1 248.326 0.190 20 30 BCEDMO C=CC[N@@H+]1CCC[C@H]1CNC(=O)c1[nH]nnc1C ZINC001028064146 635343005 /nfs/dbraw/zinc/34/30/05/635343005.db2.gz DMBZVFUJNMZYAP-JTQLQIEISA-N 1 1 249.318 0.493 20 30 BCEDMO C[N@@H+]1CCN([C@@H](C#N)c2ccccc2)C[C@H]1CO ZINC000261138858 635380297 /nfs/dbraw/zinc/38/02/97/635380297.db2.gz NLEFUIRPMKAPCY-KBPBESRZSA-N 1 1 245.326 0.860 20 30 BCEDMO C[N@H+]1CCN([C@@H](C#N)c2ccccc2)C[C@H]1CO ZINC000261138858 635380304 /nfs/dbraw/zinc/38/03/04/635380304.db2.gz NLEFUIRPMKAPCY-KBPBESRZSA-N 1 1 245.326 0.860 20 30 BCEDMO C#CC[N@H+]1CCC[C@H]1CNC(=O)c1conc1C ZINC001028110061 635382600 /nfs/dbraw/zinc/38/26/00/635382600.db2.gz QMYLCXODIUNMEW-NSHDSACASA-N 1 1 247.298 0.810 20 30 BCEDMO C#CC[N@@H+]1CCC[C@H]1CNC(=O)c1conc1C ZINC001028110061 635382607 /nfs/dbraw/zinc/38/26/07/635382607.db2.gz QMYLCXODIUNMEW-NSHDSACASA-N 1 1 247.298 0.810 20 30 BCEDMO C=CC[N@H+]1CC[C@H](CNC(=O)c2cncnc2)C1 ZINC001028492927 635694949 /nfs/dbraw/zinc/69/49/49/635694949.db2.gz DVRIQCFODURERI-LLVKDONJSA-N 1 1 246.314 0.714 20 30 BCEDMO C=C(C)C[N@H+]1CC[C@@H](CNC(=O)c2cn[nH]n2)C1 ZINC001028650220 635769656 /nfs/dbraw/zinc/76/96/56/635769656.db2.gz VTGXHMUOLLANOH-JTQLQIEISA-N 1 1 249.318 0.433 20 30 BCEDMO C=C(C)C[N@@H+]1CC[C@@H](CNC(=O)c2cnn[nH]2)C1 ZINC001028650220 635769664 /nfs/dbraw/zinc/76/96/64/635769664.db2.gz VTGXHMUOLLANOH-JTQLQIEISA-N 1 1 249.318 0.433 20 30 BCEDMO C=C(C)C[N@H+]1CC[C@@H](CNC(=O)c2cnn[nH]2)C1 ZINC001028650220 635769670 /nfs/dbraw/zinc/76/96/70/635769670.db2.gz VTGXHMUOLLANOH-JTQLQIEISA-N 1 1 249.318 0.433 20 30 BCEDMO C=CCCCN(CC)c1nc(N)nc(N)[nH+]1 ZINC000897399442 636586832 /nfs/dbraw/zinc/58/68/32/636586832.db2.gz MGLXRVLAPKFULA-UHFFFAOYSA-N 1 1 222.296 0.829 20 30 BCEDMO C#CC[C@H]1NC(=O)N([C@H]2CCC[N@H+](CC)C2)C1=O ZINC000925290063 636735042 /nfs/dbraw/zinc/73/50/42/636735042.db2.gz APZMIZLXYRGHBT-WDEREUQCSA-N 1 1 249.314 0.414 20 30 BCEDMO C#CC[N@H+](C)CCCN1C(=O)[C@@H](C)N(C)C1=O ZINC000925306144 636808912 /nfs/dbraw/zinc/80/89/12/636808912.db2.gz GZJNFGNWXOTHNT-SNVBAGLBSA-N 1 1 237.303 0.224 20 30 BCEDMO C#CC[N@H+]1CC[C@]2(NC(=O)C(F)F)CCC[C@H]12 ZINC000989883532 636888665 /nfs/dbraw/zinc/88/86/65/636888665.db2.gz KMSFRJHDKOWEDQ-JOYOIKCWSA-N 1 1 242.269 0.998 20 30 BCEDMO C#CCNC(=O)C[N@@H+]1CCSC(C)(C)C1 ZINC000083415329 636950839 /nfs/dbraw/zinc/95/08/39/636950839.db2.gz MHIKCVIVVNCRRU-UHFFFAOYSA-N 1 1 226.345 0.563 20 30 BCEDMO C#CCNC(=O)C[N@H+]1CCSC(C)(C)C1 ZINC000083415329 636950846 /nfs/dbraw/zinc/95/08/46/636950846.db2.gz MHIKCVIVVNCRRU-UHFFFAOYSA-N 1 1 226.345 0.563 20 30 BCEDMO C=CC[NH2+]C1CCN(C(=O)Cc2ccn[nH]2)CC1 ZINC000990505213 636956008 /nfs/dbraw/zinc/95/60/08/636956008.db2.gz WHCPOXGDIFGWLP-UHFFFAOYSA-N 1 1 248.330 0.719 20 30 BCEDMO C#CCN(CC)C(=O)C[C@]1(O)CCC[N@@H+](C)C1 ZINC000900352667 637179085 /nfs/dbraw/zinc/17/90/85/637179085.db2.gz HMMVGIJFLZFAJU-CYBMUJFWSA-N 1 1 238.331 0.315 20 30 BCEDMO CN(CCC#N)C(=O)C[C@@]1(O)CCC[N@@H+](C)C1 ZINC000900356780 637182705 /nfs/dbraw/zinc/18/27/05/637182705.db2.gz OCMFUYUSIGXWRH-LBPRGKRZSA-N 1 1 239.319 0.205 20 30 BCEDMO CC[C@@H](C#N)NC(=O)C1C[NH+]([C@H]2CCOC2)C1 ZINC000900471073 637188918 /nfs/dbraw/zinc/18/89/18/637188918.db2.gz FUNKMWVNOJFFRR-QWRGUYRKSA-N 1 1 237.303 0.125 20 30 BCEDMO C=CCOCCON=C(N)C[NH+](C)C ZINC000904438822 637409431 /nfs/dbraw/zinc/40/94/31/637409431.db2.gz ZFDNLWVWSDZLLR-UHFFFAOYSA-N 1 1 201.270 0.249 20 30 BCEDMO C#CCN1CCC(NC(NCC)=[NH+]CC)CC1 ZINC000905032361 637553626 /nfs/dbraw/zinc/55/36/26/637553626.db2.gz IQNCYUJSPNUIDW-UHFFFAOYSA-N 1 1 236.363 0.659 20 30 BCEDMO C=C(C)C[C@@H](CO)NC[C@H](O)C[N@@H+](C)C1CC1 ZINC000905449134 637810119 /nfs/dbraw/zinc/81/01/19/637810119.db2.gz CTYIBORUTIKZLX-AAEUAGOBSA-N 1 1 242.363 0.358 20 30 BCEDMO C=C(C)C[C@@H](CO)NC[C@H](O)C[N@H+](C)C1CC1 ZINC000905449134 637810122 /nfs/dbraw/zinc/81/01/22/637810122.db2.gz CTYIBORUTIKZLX-AAEUAGOBSA-N 1 1 242.363 0.358 20 30 BCEDMO CCO[C@@H]1CCCC(N=NC2=[NH+]CCN2)C1 ZINC000905478334 637819487 /nfs/dbraw/zinc/81/94/87/637819487.db2.gz GCGDMAPGIHPVRJ-SNVBAGLBSA-N 1 1 224.308 0.870 20 30 BCEDMO C#CC[N@H+]1CCC[C@H](NC(=S)NCCC)C1 ZINC000905572243 637850833 /nfs/dbraw/zinc/85/08/33/637850833.db2.gz VXXUPZGYOOLNPD-NSHDSACASA-N 1 1 239.388 0.958 20 30 BCEDMO C#CC[N@@H+]1CCC[C@H](NC(=S)NCCC)C1 ZINC000905572243 637850839 /nfs/dbraw/zinc/85/08/39/637850839.db2.gz VXXUPZGYOOLNPD-NSHDSACASA-N 1 1 239.388 0.958 20 30 BCEDMO C=C(C)CNC(=S)NC[C@H]1CC[N@@H+]1C ZINC000905649463 637870058 /nfs/dbraw/zinc/87/00/58/637870058.db2.gz WZBVJKSKVXMVDQ-SECBINFHSA-N 1 1 213.350 0.731 20 30 BCEDMO C#CC[N@H+](CN1CC2(COC2)CC1=O)C(C)C ZINC000905749184 637897746 /nfs/dbraw/zinc/89/77/46/637897746.db2.gz OAQBSQDTXUPGJT-UHFFFAOYSA-N 1 1 236.315 0.536 20 30 BCEDMO C#CC[N@@H+](CN1CC2(COC2)CC1=O)C(C)C ZINC000905749184 637897751 /nfs/dbraw/zinc/89/77/51/637897751.db2.gz OAQBSQDTXUPGJT-UHFFFAOYSA-N 1 1 236.315 0.536 20 30 BCEDMO C=CC[C@@H](NC[C@H]1CC[N@@H+]1CC)C(=O)OC ZINC000905802973 637934483 /nfs/dbraw/zinc/93/44/83/637934483.db2.gz AQIOERTVSHGFTR-GHMZBOCLSA-N 1 1 226.320 0.788 20 30 BCEDMO 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248.326 0.281 20 30 BCEDMO C#CCCC[N@@H+]1C[C@H](C(N)=O)CC[C@H]1C ZINC000161119113 711810688 /nfs/dbraw/zinc/81/06/88/711810688.db2.gz KIBSYSFZHXUUNV-GHMZBOCLSA-N 1 1 208.305 0.986 20 30 BCEDMO CC(C)C[NH+]1CC(NC(=O)c2c[nH]c(C#N)c2)C1 ZINC001030236156 711829078 /nfs/dbraw/zinc/82/90/78/711829078.db2.gz MCEPDJRPWARRSG-UHFFFAOYSA-N 1 1 246.314 0.956 20 30 BCEDMO C=CCC[NH+]1CC(NC(=O)c2ccc(C)nn2)C1 ZINC001030290939 711830119 /nfs/dbraw/zinc/83/01/19/711830119.db2.gz DCSICQYJPGLDLR-UHFFFAOYSA-N 1 1 246.314 0.775 20 30 BCEDMO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1c[nH]nc1C ZINC001038568808 711846586 /nfs/dbraw/zinc/84/65/86/711846586.db2.gz YQZZDLAXDCZVJN-SNVBAGLBSA-N 1 1 234.303 0.708 20 30 BCEDMO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1c[nH]nc1C ZINC001038568808 711846587 /nfs/dbraw/zinc/84/65/87/711846587.db2.gz YQZZDLAXDCZVJN-SNVBAGLBSA-N 1 1 234.303 0.708 20 30 BCEDMO C=CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H](O)C(C)C ZINC001032386449 711915935 /nfs/dbraw/zinc/91/59/35/711915935.db2.gz GWOBDJANFNTPFM-SDDRHHMPSA-N 1 1 238.331 0.474 20 30 BCEDMO C=CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@H](O)C(C)C ZINC001032386449 711915937 /nfs/dbraw/zinc/91/59/37/711915937.db2.gz GWOBDJANFNTPFM-SDDRHHMPSA-N 1 1 238.331 0.474 20 30 BCEDMO C=CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cccnn1 ZINC001032696559 711933047 /nfs/dbraw/zinc/93/30/47/711933047.db2.gz OFDJFFGBCXMFKC-QWRGUYRKSA-N 1 1 244.298 0.561 20 30 BCEDMO C=CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cccnn1 ZINC001032696559 711933050 /nfs/dbraw/zinc/93/30/50/711933050.db2.gz OFDJFFGBCXMFKC-QWRGUYRKSA-N 1 1 244.298 0.561 20 30 BCEDMO C=CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ccn(C)n1 ZINC001032782661 711938942 /nfs/dbraw/zinc/93/89/42/711938942.db2.gz HZNDVGVJCJKQFY-QWRGUYRKSA-N 1 1 246.314 0.505 20 30 BCEDMO C=CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ccn(C)n1 ZINC001032782661 711938946 /nfs/dbraw/zinc/93/89/46/711938946.db2.gz HZNDVGVJCJKQFY-QWRGUYRKSA-N 1 1 246.314 0.505 20 30 BCEDMO C#CCN1CC(N(C)C(=O)C[N@@H+]2CC[C@@H](C)C2)C1 ZINC001043871053 711955780 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ZINC001032924153 711967839 /nfs/dbraw/zinc/96/78/39/711967839.db2.gz JNKHKSBARDRRGN-SNVBAGLBSA-N 1 1 234.303 0.742 20 30 BCEDMO CC#CC[N@@H+]1CC[C@H](N(C)C(=O)c2ccon2)C1 ZINC001032927296 711968034 /nfs/dbraw/zinc/96/80/34/711968034.db2.gz FTPPWDBZBLKIAZ-NSHDSACASA-N 1 1 247.298 0.844 20 30 BCEDMO CC#CC[N@H+]1CC[C@H](N(C)C(=O)c2ccon2)C1 ZINC001032927296 711968037 /nfs/dbraw/zinc/96/80/37/711968037.db2.gz FTPPWDBZBLKIAZ-NSHDSACASA-N 1 1 247.298 0.844 20 30 BCEDMO C#CC[N@H+]1CC[C@H](N(C)C(=O)c2cc(C)n[nH]2)C1 ZINC001032937507 711968856 /nfs/dbraw/zinc/96/88/56/711968856.db2.gz VMPQWPCSKCQXSN-NSHDSACASA-N 1 1 246.314 0.498 20 30 BCEDMO C#CC[N@@H+]1CC[C@H](N(C)C(=O)c2cc(C)n[nH]2)C1 ZINC001032937507 711968858 /nfs/dbraw/zinc/96/88/58/711968858.db2.gz VMPQWPCSKCQXSN-NSHDSACASA-N 1 1 246.314 0.498 20 30 BCEDMO C#CC[N@H+]1CC[C@H](N(C)C(=O)c2cc(C)[nH]n2)C1 ZINC001032937507 711968859 /nfs/dbraw/zinc/96/88/59/711968859.db2.gz VMPQWPCSKCQXSN-NSHDSACASA-N 1 1 246.314 0.498 20 30 BCEDMO C#CC[N@@H+]1CC[C@H](N(C)C(=O)c2cc(C)[nH]n2)C1 ZINC001032937507 711968861 /nfs/dbraw/zinc/96/88/61/711968861.db2.gz VMPQWPCSKCQXSN-NSHDSACASA-N 1 1 246.314 0.498 20 30 BCEDMO C#CC[N@@H+]1CC[C@H](N(C)C(=O)[C@@H]2CCOC2)C1 ZINC001032944497 711969177 /nfs/dbraw/zinc/96/91/77/711969177.db2.gz YPUMARQZLOWBGO-NEPJUHHUSA-N 1 1 236.315 0.189 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H](N(C)C(=O)Cc2cc[nH]n2)C1 ZINC001032979453 711969788 /nfs/dbraw/zinc/96/97/88/711969788.db2.gz CZILVNBWOPFTIQ-GFCCVEGCSA-N 1 1 246.314 0.118 20 30 BCEDMO C#CC[N@H+]1CC[C@@H](N(C)C(=O)Cc2ccn[nH]2)C1 ZINC001032979453 711969790 /nfs/dbraw/zinc/96/97/90/711969790.db2.gz CZILVNBWOPFTIQ-GFCCVEGCSA-N 1 1 246.314 0.118 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H](N(C)C(=O)Cc2ccn[nH]2)C1 ZINC001032979453 711969792 /nfs/dbraw/zinc/96/97/92/711969792.db2.gz CZILVNBWOPFTIQ-GFCCVEGCSA-N 1 1 246.314 0.118 20 30 BCEDMO C#CC[N@H+]1CC[C@H](N(C)C(=O)c2coc(C)n2)C1 ZINC001033026435 711971863 /nfs/dbraw/zinc/97/18/63/711971863.db2.gz OSTLNLIBKJGUJT-NSHDSACASA-N 1 1 247.298 0.763 20 30 BCEDMO C#CC[N@@H+]1CC[C@H](N(C)C(=O)c2coc(C)n2)C1 ZINC001033026435 711971866 /nfs/dbraw/zinc/97/18/66/711971866.db2.gz OSTLNLIBKJGUJT-NSHDSACASA-N 1 1 247.298 0.763 20 30 BCEDMO C#CC[N@H+]1CC[C@@H](N(C)C(=O)c2coc(C)n2)C1 ZINC001033026434 711971923 /nfs/dbraw/zinc/97/19/23/711971923.db2.gz OSTLNLIBKJGUJT-LLVKDONJSA-N 1 1 247.298 0.763 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H](N(C)C(=O)c2coc(C)n2)C1 ZINC001033026434 711971925 /nfs/dbraw/zinc/97/19/25/711971925.db2.gz OSTLNLIBKJGUJT-LLVKDONJSA-N 1 1 247.298 0.763 20 30 BCEDMO C=CC[N@@H+]1CC[C@H](N(C)C(=O)c2cn(C)nn2)C1 ZINC001033055647 711972690 /nfs/dbraw/zinc/97/26/90/711972690.db2.gz ZPJCFAPMGWLAAH-JTQLQIEISA-N 1 1 249.318 0.147 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H](N(C)C(=O)[C@@H]2CC2(F)F)C1 ZINC001033063443 711973907 /nfs/dbraw/zinc/97/39/07/711973907.db2.gz BDWYIYYTRHTRKC-ZJUUUORDSA-N 1 1 242.269 0.808 20 30 BCEDMO C#CC[N@@H+]1CC[C@H](N(C)C(=O)C2(C)CC2)C1 ZINC001033100687 711975152 /nfs/dbraw/zinc/97/51/52/711975152.db2.gz YIQOCSIJKZWGPR-NSHDSACASA-N 1 1 220.316 0.952 20 30 BCEDMO C#CC[N@H+]1CC[C@@H](N(C)C(=O)[C@]23C[C@H]2COC3)C1 ZINC001033099693 711975076 /nfs/dbraw/zinc/97/50/76/711975076.db2.gz RALYGLDANJLYSQ-SCRDCRAPSA-N 1 1 248.326 0.189 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H](N(C)C(=O)[C@]23C[C@H]2COC3)C1 ZINC001033099693 711975078 /nfs/dbraw/zinc/97/50/78/711975078.db2.gz RALYGLDANJLYSQ-SCRDCRAPSA-N 1 1 248.326 0.189 20 30 BCEDMO C#CC[N@H+]1CC[C@H](N(C)C(=O)C2(C)CC2)C1 ZINC001033100687 711975150 /nfs/dbraw/zinc/97/51/50/711975150.db2.gz YIQOCSIJKZWGPR-NSHDSACASA-N 1 1 220.316 0.952 20 30 BCEDMO C#CC[N@H+]1CC[C@H](N(C)C(=O)[C@]23C[C@H]2COC3)C1 ZINC001033099691 711975460 /nfs/dbraw/zinc/97/54/60/711975460.db2.gz RALYGLDANJLYSQ-OBJOEFQTSA-N 1 1 248.326 0.189 20 30 BCEDMO C#CC[N@@H+]1CC[C@H](N(C)C(=O)[C@]23C[C@H]2COC3)C1 ZINC001033099691 711975464 /nfs/dbraw/zinc/97/54/64/711975464.db2.gz RALYGLDANJLYSQ-OBJOEFQTSA-N 1 1 248.326 0.189 20 30 BCEDMO C#CC[N@@H+]1CC[C@H](N(C)C(=O)[C@H]2[C@@H]3COC[C@@H]32)C1 ZINC001033337187 711984515 /nfs/dbraw/zinc/98/45/15/711984515.db2.gz HFEMUSDTWADPQP-WUHRBBMRSA-N 1 1 248.326 0.045 20 30 BCEDMO C#CCNC(=O)[C@H](C)[N@H+]1CC[C@H](C)[C@H](CO)C1 ZINC000700445875 711995109 /nfs/dbraw/zinc/99/51/09/711995109.db2.gz OLVHHKLWKXSLJE-SRVKXCTJSA-N 1 1 238.331 0.075 20 30 BCEDMO C=CC[N@@H+]1CC[C@@H](N(C)C(=O)c2ncccn2)C1 ZINC001033519415 711999204 /nfs/dbraw/zinc/99/92/04/711999204.db2.gz MASVVZLNLKKPIC-LLVKDONJSA-N 1 1 246.314 0.809 20 30 BCEDMO C=CC[N@@H+]1CC[C@@H](N(C)C(=O)c2cnon2)C1 ZINC001033527290 712000653 /nfs/dbraw/zinc/00/06/53/712000653.db2.gz OJUYSPJSQREORE-SECBINFHSA-N 1 1 236.275 0.402 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H](N(C)C(=O)Cc2ccc[nH]2)C1 ZINC001033672955 712010894 /nfs/dbraw/zinc/01/08/94/712010894.db2.gz UOBODYSLOVEMEF-CYBMUJFWSA-N 1 1 245.326 0.723 20 30 BCEDMO C#CC[N@H+]1CC[C@@H](N(CC)C(=O)c2ccon2)C1 ZINC001033755586 712018327 /nfs/dbraw/zinc/01/83/27/712018327.db2.gz GBNYPHYCGTYHIO-LLVKDONJSA-N 1 1 247.298 0.844 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H](N(CC)C(=O)c2ccon2)C1 ZINC001033755586 712018329 /nfs/dbraw/zinc/01/83/29/712018329.db2.gz GBNYPHYCGTYHIO-LLVKDONJSA-N 1 1 247.298 0.844 20 30 BCEDMO C#CC[N@H+]1CC[C@@H](N(CC)C(=O)c2cnon2)C1 ZINC001033996513 712032768 /nfs/dbraw/zinc/03/27/68/712032768.db2.gz PHPAEERKVVMYKW-SNVBAGLBSA-N 1 1 248.286 0.239 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H](N(CC)C(=O)c2cnon2)C1 ZINC001033996513 712032769 /nfs/dbraw/zinc/03/27/69/712032769.db2.gz PHPAEERKVVMYKW-SNVBAGLBSA-N 1 1 248.286 0.239 20 30 BCEDMO C#CC[N@@H+]1CCCC[C@H](NC(=O)c2cn[nH]c2)C1 ZINC001034121155 712041104 /nfs/dbraw/zinc/04/11/04/712041104.db2.gz ITFFNJBVCJASNN-LBPRGKRZSA-N 1 1 246.314 0.627 20 30 BCEDMO C#CC[N@@H+]1CCCC[C@H](NC(=O)c2ncc[nH]2)C1 ZINC001034196741 712049954 /nfs/dbraw/zinc/04/99/54/712049954.db2.gz DZBITULMZRIYNC-NSHDSACASA-N 1 1 246.314 0.627 20 30 BCEDMO C=CC[N@H+]1CCCC[C@@H](NC(=O)c2cn[nH]n2)C1 ZINC001034282839 712056465 /nfs/dbraw/zinc/05/64/65/712056465.db2.gz NIVUCOCXHQKXCV-SNVBAGLBSA-N 1 1 249.318 0.575 20 30 BCEDMO C=CC[N@@H+]1CCCC[C@@H](NC(=O)c2cnn[nH]2)C1 ZINC001034282839 712056467 /nfs/dbraw/zinc/05/64/67/712056467.db2.gz NIVUCOCXHQKXCV-SNVBAGLBSA-N 1 1 249.318 0.575 20 30 BCEDMO C=CC[N@H+]1CCCC[C@@H](NC(=O)c2cnn[nH]2)C1 ZINC001034282839 712056468 /nfs/dbraw/zinc/05/64/68/712056468.db2.gz NIVUCOCXHQKXCV-SNVBAGLBSA-N 1 1 249.318 0.575 20 30 BCEDMO C#CC[N@H+]1CCCC[C@H](NC(=O)c2cnco2)C1 ZINC001034329757 712059875 /nfs/dbraw/zinc/05/98/75/712059875.db2.gz JUJZMDSPMINXCA-NSHDSACASA-N 1 1 247.298 0.892 20 30 BCEDMO C#CC[N@@H+]1CCCC[C@H](NC(=O)c2cnco2)C1 ZINC001034329757 712059876 /nfs/dbraw/zinc/05/98/76/712059876.db2.gz JUJZMDSPMINXCA-NSHDSACASA-N 1 1 247.298 0.892 20 30 BCEDMO C#CCNC(=O)C[N@@H+]1CCCC(F)(F)CC1 ZINC000702837313 712061406 /nfs/dbraw/zinc/06/14/06/712061406.db2.gz WLBXHYBXDGRVNM-UHFFFAOYSA-N 1 1 230.258 0.857 20 30 BCEDMO C#CCCC[N@@H+]1CCC[C@@H](NS(C)(=O)=O)C1 ZINC000702957529 712062165 /nfs/dbraw/zinc/06/21/65/712062165.db2.gz GDJFCLXCKLWTGL-LLVKDONJSA-N 1 1 244.360 0.413 20 30 BCEDMO C#CC[N@H+]1CCCC[C@H](NC(=O)c2cnon2)C1 ZINC001034455108 712065834 /nfs/dbraw/zinc/06/58/34/712065834.db2.gz PPDNXFLYEYSIOH-JTQLQIEISA-N 1 1 248.286 0.287 20 30 BCEDMO C#CC[N@@H+]1CCCC[C@H](NC(=O)c2cnon2)C1 ZINC001034455108 712065835 /nfs/dbraw/zinc/06/58/35/712065835.db2.gz PPDNXFLYEYSIOH-JTQLQIEISA-N 1 1 248.286 0.287 20 30 BCEDMO C=C(Cl)CN1CC[N@@H+](C)C[C@H]1CO ZINC000703814389 712089416 /nfs/dbraw/zinc/08/94/16/712089416.db2.gz VGOCOIGHUJCVKY-VIFPVBQESA-N 1 1 204.701 0.347 20 30 BCEDMO C=C(Cl)CN1CC[N@H+](C)C[C@H]1CO ZINC000703814389 712089417 /nfs/dbraw/zinc/08/94/17/712089417.db2.gz VGOCOIGHUJCVKY-VIFPVBQESA-N 1 1 204.701 0.347 20 30 BCEDMO C#CC[N@@H+](C)CCCNC(=O)[C@@H]1CC12CC2 ZINC000705220619 712124891 /nfs/dbraw/zinc/12/48/91/712124891.db2.gz AQFNMSBETYAATL-NSHDSACASA-N 1 1 220.316 0.858 20 30 BCEDMO C#CC[N@@H+](C)CCCNC(=O)[C@H]1CC12CC2 ZINC000705220616 712124997 /nfs/dbraw/zinc/12/49/97/712124997.db2.gz AQFNMSBETYAATL-LLVKDONJSA-N 1 1 220.316 0.858 20 30 BCEDMO C#CC1(O)CC[NH+](Cc2cc[nH]n2)CC1 ZINC000708105085 712182087 /nfs/dbraw/zinc/18/20/87/712182087.db2.gz VGHCKUITCWOINV-UHFFFAOYSA-N 1 1 205.261 0.370 20 30 BCEDMO C#CC1(O)CC[NH+](Cc2cc(C)nn2C)CC1 ZINC000708133411 712182570 /nfs/dbraw/zinc/18/25/70/712182570.db2.gz HAMBPTRWTALTFY-UHFFFAOYSA-N 1 1 233.315 0.689 20 30 BCEDMO C#CCNC(=O)C[N@@H+](CC=C)[C@H](C)COC ZINC000709506110 712223539 /nfs/dbraw/zinc/22/35/39/712223539.db2.gz SXPXLMGHZXDSTM-LLVKDONJSA-N 1 1 224.304 0.259 20 30 BCEDMO C#CCNC(=O)C[N@H+](CC=C)[C@H](C)COC ZINC000709506110 712223542 /nfs/dbraw/zinc/22/35/42/712223542.db2.gz SXPXLMGHZXDSTM-LLVKDONJSA-N 1 1 224.304 0.259 20 30 BCEDMO C#CCC[NH+]1CCN(C(=O)Cc2ccc[nH]2)CC1 ZINC000090040407 712346205 /nfs/dbraw/zinc/34/62/05/712346205.db2.gz XLOXDFVGTCCGAS-UHFFFAOYSA-N 1 1 245.326 0.725 20 30 BCEDMO C#CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)C2=CCOCC2)C1 ZINC001079612505 712349554 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C=CC[N@H+]1C[C@@H](C)[C@H](NC(=O)c2ncn[nH]2)C1 ZINC001080642764 712353977 /nfs/dbraw/zinc/35/39/77/712353977.db2.gz WHXDPRDITPIQFV-RKDXNWHRSA-N 1 1 235.291 0.041 20 30 BCEDMO C=CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2ncn[nH]2)C1 ZINC001080642764 712353978 /nfs/dbraw/zinc/35/39/78/712353978.db2.gz WHXDPRDITPIQFV-RKDXNWHRSA-N 1 1 235.291 0.041 20 30 BCEDMO C=CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2ccncn2)C1 ZINC001080640034 712354096 /nfs/dbraw/zinc/35/40/96/712354096.db2.gz GSLOTHNVMNRTRI-ZYHUDNBSSA-N 1 1 246.314 0.713 20 30 BCEDMO C=C(C)C[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2nnc[nH]2)C1 ZINC001080641835 712354149 /nfs/dbraw/zinc/35/41/49/712354149.db2.gz YBMZTTCZCKCHJR-NXEZZACHSA-N 1 1 249.318 0.431 20 30 BCEDMO C=C(C)C[N@H+]1C[C@@H](C)[C@H](NC(=O)c2ncn[nH]2)C1 ZINC001080641835 712354150 /nfs/dbraw/zinc/35/41/50/712354150.db2.gz YBMZTTCZCKCHJR-NXEZZACHSA-N 1 1 249.318 0.431 20 30 BCEDMO C=C(C)C[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2ncn[nH]2)C1 ZINC001080641835 712354152 /nfs/dbraw/zinc/35/41/52/712354152.db2.gz YBMZTTCZCKCHJR-NXEZZACHSA-N 1 1 249.318 0.431 20 30 BCEDMO C#CCNC(=O)C[N@H+]1CCS[C@@H](C)CC1 ZINC000379448389 712384850 /nfs/dbraw/zinc/38/48/50/712384850.db2.gz ZLKCIRKKSGLTPC-JTQLQIEISA-N 1 1 226.345 0.563 20 30 BCEDMO C[N@H+]1CC[C@H]1CNc1ccncc1C#N ZINC000712590720 712435377 /nfs/dbraw/zinc/43/53/77/712435377.db2.gz FOPRWBCTKWVLGS-JTQLQIEISA-N 1 1 202.261 0.491 20 30 BCEDMO CC[C@@H](CC#N)[NH2+]C1CC(S(C)(=O)=O)C1 ZINC000716060822 712549128 /nfs/dbraw/zinc/54/91/28/712549128.db2.gz IPIWKVCHMLLKDV-IDKOKCKLSA-N 1 1 230.333 0.844 20 30 BCEDMO C#CC[C@@H](COC)[NH2+]Cc1cc(C)n(C)n1 ZINC000716386449 712557720 /nfs/dbraw/zinc/55/77/20/712557720.db2.gz AWGPRRYONXTABX-NSHDSACASA-N 1 1 221.304 0.856 20 30 BCEDMO C#CC[C@@H](COC)Nc1cc[nH+]c(N(C)C)n1 ZINC000716414412 712559607 /nfs/dbraw/zinc/55/96/07/712559607.db2.gz YUHPKNNMHDOLND-JTQLQIEISA-N 1 1 234.303 0.993 20 30 BCEDMO N#CC[C@@H](O)C[N@H+](CCO)Cc1ccccc1 ZINC000809573968 712584839 /nfs/dbraw/zinc/58/48/39/712584839.db2.gz DNTQQGXQFBGYDF-CYBMUJFWSA-N 1 1 234.299 0.755 20 30 BCEDMO C[C@H](C#N)OCC[N@H+]1CCC[C@](C)(O)C1 ZINC000379811893 712606269 /nfs/dbraw/zinc/60/62/69/712606269.db2.gz OSUGKJXRXGLVRA-MNOVXSKESA-N 1 1 212.293 0.762 20 30 BCEDMO C#CC[N@@H+]1CCC[C@H](Nc2cnc(C#N)cn2)C1 ZINC000884612463 712647873 /nfs/dbraw/zinc/64/78/73/712647873.db2.gz LZYIQJMZPFZSMC-NSHDSACASA-N 1 1 241.298 0.858 20 30 BCEDMO C#CC[N@H+]1CCC[C@H](Nc2cnc(C#N)cn2)C1 ZINC000884612463 712647874 /nfs/dbraw/zinc/64/78/74/712647874.db2.gz LZYIQJMZPFZSMC-NSHDSACASA-N 1 1 241.298 0.858 20 30 BCEDMO C#CC[N@H+]1CCC[C@H](Nc2ccnc(C#N)c2)C1 ZINC000884611645 712647982 /nfs/dbraw/zinc/64/79/82/712647982.db2.gz QQHFHXGXKGRKNB-ZDUSSCGKSA-N 1 1 240.310 0.885 20 30 BCEDMO C#CC[C@H]1CC[N@H+](CCC(=O)N(C)C)C1 ZINC000886355214 712654876 /nfs/dbraw/zinc/65/48/76/712654876.db2.gz DWAFFLHNQMPVKQ-NSHDSACASA-N 1 1 208.305 0.810 20 30 BCEDMO C#CC[C@@H](CO)[NH2+]Cc1nnc(C)s1 ZINC000717764866 712674308 /nfs/dbraw/zinc/67/43/08/712674308.db2.gz NAIHMQQHTFYKRB-QMMMGPOBSA-N 1 1 211.290 0.320 20 30 BCEDMO C#CC[C@H](CO)N[C@@H]1CC[N@@H+]2CCC[C@H]2C1 ZINC000717840516 712691321 /nfs/dbraw/zinc/69/13/21/712691321.db2.gz IALSKDMUIUYDHR-UPJWGTAASA-N 1 1 222.332 0.587 20 30 BCEDMO C#CC[C@H](CO)N[C@@H]1CC[N@H+]2CCC[C@H]2C1 ZINC000717840516 712691322 /nfs/dbraw/zinc/69/13/22/712691322.db2.gz IALSKDMUIUYDHR-UPJWGTAASA-N 1 1 222.332 0.587 20 30 BCEDMO C#CCN(CC#N)Cc1[nH]c(C)[nH+]c1C ZINC000930315980 712712005 /nfs/dbraw/zinc/71/20/05/712712005.db2.gz UFTOUEHLSQKLLQ-UHFFFAOYSA-N 1 1 202.261 0.985 20 30 BCEDMO N#C[C@H]1CCC[N@@H+](CCCC(=O)NC(N)=O)C1 ZINC000932159122 712716601 /nfs/dbraw/zinc/71/66/01/712716601.db2.gz VFLWLVALZHBSCY-SECBINFHSA-N 1 1 238.291 0.197 20 30 BCEDMO N#C[C@H]1CCC[N@H+](CCCC(=O)NC(N)=O)C1 ZINC000932159122 712716604 /nfs/dbraw/zinc/71/66/04/712716604.db2.gz VFLWLVALZHBSCY-SECBINFHSA-N 1 1 238.291 0.197 20 30 BCEDMO C[C@H]1[C@@H](NC(=O)c2ccc(C#N)cn2)CC[N@H+]1C ZINC000719361134 712805075 /nfs/dbraw/zinc/80/50/75/712805075.db2.gz CPPNYRLTHGQBPO-ONGXEEELSA-N 1 1 244.298 0.776 20 30 BCEDMO C[C@@H]1[C@H](NC(=O)c2ccc(C#N)cn2)CC[N@H+]1C ZINC000719361133 712805280 /nfs/dbraw/zinc/80/52/80/712805280.db2.gz CPPNYRLTHGQBPO-MWLCHTKSSA-N 1 1 244.298 0.776 20 30 BCEDMO C[C@H]1[C@@H](NC(=O)c2ccc(C#N)o2)CC[N@H+]1C ZINC000719365288 712806260 /nfs/dbraw/zinc/80/62/60/712806260.db2.gz YQFYNXNWGXPCKQ-WPRPVWTQSA-N 1 1 233.271 0.974 20 30 BCEDMO C=CC[NH+]1CCN(c2cnccn2)CC1 ZINC000042632926 721863238 /nfs/dbraw/zinc/86/32/38/721863238.db2.gz GXJGMKWTMVOPJA-UHFFFAOYSA-N 1 1 204.277 0.785 20 30 BCEDMO C=CC[NH+]1CCN(c2ccc(COC)nn2)CC1 ZINC001165035981 721873140 /nfs/dbraw/zinc/87/31/40/721873140.db2.gz YTKFRDLJXQFLII-UHFFFAOYSA-N 1 1 248.330 0.931 20 30 BCEDMO N#CCCC[N@@H+]1CCC[C@@H]1CS(N)(=O)=O ZINC000330363560 136208175 /nfs/dbraw/zinc/20/81/75/136208175.db2.gz KATPZHJKOGHGPJ-SECBINFHSA-N 1 1 231.321 0.043 20 30 BCEDMO C[N@H+]1CCCC[C@H]1C(=O)NC1(C#N)CC1 ZINC000602103863 349442177 /nfs/dbraw/zinc/44/21/77/349442177.db2.gz QKPGZJMAKVXSBX-VIFPVBQESA-N 1 1 207.277 0.643 20 30 BCEDMO CC1(C#N)CN(C(=O)[C@@H]2C[C@H]2c2cnc[nH]2)C1 ZINC000602143839 349451984 /nfs/dbraw/zinc/45/19/84/349451984.db2.gz VFMOEWQVTDIDEQ-RKDXNWHRSA-N 1 1 230.271 0.885 20 30 BCEDMO C[N@H+]1CC[C@H](CC(=O)N2CC[C@@](F)(C#N)C2)C1 ZINC000602145090 349452641 /nfs/dbraw/zinc/45/26/41/349452641.db2.gz XHTCZYPNKOKCAP-ZYHUDNBSSA-N 1 1 239.294 0.792 20 30 BCEDMO COC[C@](C)(C#N)NC(=O)[C@@H]1CCCC[N@@H+]1C ZINC000602125284 349456370 /nfs/dbraw/zinc/45/63/70/349456370.db2.gz XSUXKWNDVORNHG-JQWIXIFHSA-N 1 1 239.319 0.516 20 30 BCEDMO COC[C@](C)(C#N)NC(=O)[C@@H]1CCCC[N@H+]1C ZINC000602125284 349456373 /nfs/dbraw/zinc/45/63/73/349456373.db2.gz XSUXKWNDVORNHG-JQWIXIFHSA-N 1 1 239.319 0.516 20 30 BCEDMO COCC#CC[N@H+]1CC[C@@H](CCCO)C1 ZINC000650353300 398142585 /nfs/dbraw/zinc/14/25/85/398142585.db2.gz PYICVFZMVCFJKC-GFCCVEGCSA-N 1 1 211.305 0.731 20 30 BCEDMO C=C(C)[C@@H](CO)[N@H+]1CCO[C@@H](COC)C1 ZINC000649322061 398143820 /nfs/dbraw/zinc/14/38/20/398143820.db2.gz LUAYZMMOYJAPRN-GHMZBOCLSA-N 1 1 215.293 0.271 20 30 BCEDMO C=C(C)[C@@H](CO)[N@@H+]1CCO[C@@H](COC)C1 ZINC000649322061 398143824 /nfs/dbraw/zinc/14/38/24/398143824.db2.gz LUAYZMMOYJAPRN-GHMZBOCLSA-N 1 1 215.293 0.271 20 30 BCEDMO CNC(=O)N[C@@H]1CC[N@@H+](CCCC#N)C1 ZINC000408256659 136213038 /nfs/dbraw/zinc/21/30/38/136213038.db2.gz MMEQZJQNUDUDRV-SECBINFHSA-N 1 1 210.281 0.293 20 30 BCEDMO C=CCN1CC[C@H]([N@H+](C)[C@@H](C)CCO)C1=O ZINC000649871226 398154494 /nfs/dbraw/zinc/15/44/94/398154494.db2.gz VKSKVIRVBRLYCD-QWRGUYRKSA-N 1 1 226.320 0.476 20 30 BCEDMO C=CC[NH+]1CCN(CCOCCOC)CC1 ZINC000649896929 398169468 /nfs/dbraw/zinc/16/94/68/398169468.db2.gz IKLASYCRJHXJNA-UHFFFAOYSA-N 1 1 228.336 0.453 20 30 BCEDMO C=CCOCCN1CC[NH+]([C@@H]2CCOC2)CC1 ZINC000645101788 398175839 /nfs/dbraw/zinc/17/58/39/398175839.db2.gz PYURYOLXOYLLJM-CYBMUJFWSA-N 1 1 240.347 0.596 20 30 BCEDMO C=CCOCC[N@@H+]1CCNC(=O)C[C@@H]1C ZINC000645102882 398176917 /nfs/dbraw/zinc/17/69/17/398176917.db2.gz OBGIRAXOMQQZCI-JTQLQIEISA-N 1 1 212.293 0.399 20 30 BCEDMO C=C[C@@H]1OCCC[C@H]1NC[C@H](O)C[N@@H+](C)CC ZINC000576289444 365553673 /nfs/dbraw/zinc/55/36/73/365553673.db2.gz DRECFKWBWXSOOU-XQQFMLRXSA-N 1 1 242.363 0.622 20 30 BCEDMO C=C[C@@H]1OCCC[C@H]1NC[C@H](O)C[N@H+](C)CC ZINC000576289444 365553677 /nfs/dbraw/zinc/55/36/77/365553677.db2.gz DRECFKWBWXSOOU-XQQFMLRXSA-N 1 1 242.363 0.622 20 30 BCEDMO CC(C)[C@](C)(C#N)NC(=O)C[N@@H+](C)CCCO ZINC000302313745 136221512 /nfs/dbraw/zinc/22/15/12/136221512.db2.gz BLPVUXMFPCABKU-LBPRGKRZSA-N 1 1 241.335 0.355 20 30 BCEDMO C=CC[N@H+](C)C[C@H](O)CN1C[C@@H](C)O[C@@H](C)C1 ZINC000494685159 538927231 /nfs/dbraw/zinc/92/72/31/538927231.db2.gz ILFOXKAMZXXHJM-XQQFMLRXSA-N 1 1 242.363 0.574 20 30 BCEDMO CC#CCCCC(=O)NCC[N@H+]1CC[C@H](O)C1 ZINC000629914921 361772792 /nfs/dbraw/zinc/77/27/92/361772792.db2.gz ACMRWEQKQJAYBJ-LBPRGKRZSA-N 1 1 238.331 0.363 20 30 BCEDMO C=C(C)C(C)(C)C(=O)NCC[N@H+]1CC[C@H](O)C1 ZINC000629917596 361772970 /nfs/dbraw/zinc/77/29/70/361772970.db2.gz GSEJAAGPBUGAAQ-NSHDSACASA-N 1 1 240.347 0.772 20 30 BCEDMO C[C@H]1C[C@@H](NC(=O)CC#N)C[N@H+]1C1CC1 ZINC000334494565 136226221 /nfs/dbraw/zinc/22/62/21/136226221.db2.gz ZWPBGBNROMMHGU-DTWKUNHWSA-N 1 1 207.277 0.641 20 30 BCEDMO C=CCNC(=O)[C@@H](C)[NH+]1CCC(C#N)CC1 ZINC000057880699 136227539 /nfs/dbraw/zinc/22/75/39/136227539.db2.gz WKKYMNLTBJLLPE-SNVBAGLBSA-N 1 1 221.304 0.913 20 30 BCEDMO C=C[C@H](CO)NC1CC[NH+](CCOC)CC1 ZINC000336775866 398240527 /nfs/dbraw/zinc/24/05/27/398240527.db2.gz CXCRWUURHHJWFH-LLVKDONJSA-N 1 1 228.336 0.234 20 30 BCEDMO N#Cc1cc(C(=O)N[C@@H]2CC[N@H+](C3CC3)C2)c[nH]1 ZINC000335866943 398246790 /nfs/dbraw/zinc/24/67/90/398246790.db2.gz LIICJSNJHVFXTK-SNVBAGLBSA-N 1 1 244.298 0.853 20 30 BCEDMO COCCC[N@@H+](C)[C@@H](C)C(=O)N(C)CCC#N ZINC000127305344 323004755 /nfs/dbraw/zinc/00/47/55/323004755.db2.gz NVBBAHXQTWQWLB-NSHDSACASA-N 1 1 241.335 0.715 20 30 BCEDMO COCC[N@H+](CCC#N)C[C@]1(OC)CCOC1 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208.305 0.856 20 30 BCEDMO CC[C@H](C#N)NC(=O)C[N@@H+](CC)C1CC1 ZINC000345143143 386009958 /nfs/dbraw/zinc/00/99/58/386009958.db2.gz AJZCEDAGTDHXDD-SECBINFHSA-N 1 1 209.293 0.889 20 30 BCEDMO C=C(C)CN1CC[N@H+](C[C@@H](C)O)C[C@H]1C ZINC000189573088 386018961 /nfs/dbraw/zinc/01/89/61/386018961.db2.gz PVUOTTHPMNOUIS-VXGBXAGGSA-N 1 1 212.337 0.949 20 30 BCEDMO C=C(C)C[N@H+]1CCN(C[C@@H](C)O)C[C@H]1C ZINC000189573088 386018967 /nfs/dbraw/zinc/01/89/67/386018967.db2.gz PVUOTTHPMNOUIS-VXGBXAGGSA-N 1 1 212.337 0.949 20 30 BCEDMO C=C(C)C[N@@H+]1CCN(C[C@@H](C)O)C[C@H]1C ZINC000189573088 386018973 /nfs/dbraw/zinc/01/89/73/386018973.db2.gz PVUOTTHPMNOUIS-VXGBXAGGSA-N 1 1 212.337 0.949 20 30 BCEDMO COCC[C@H](CO)[NH2+]Cc1nc(C#N)cs1 ZINC000309520711 386032009 /nfs/dbraw/zinc/03/20/09/386032009.db2.gz AMDCQWFVAABDMF-MRVPVSSYSA-N 1 1 241.316 0.502 20 30 BCEDMO C=CCN1CC[N@@H+](CC(C)(C)O)[C@@H](C)C1 ZINC000189908401 386113814 /nfs/dbraw/zinc/11/38/14/386113814.db2.gz RTOWVMRXSMJMSF-NSHDSACASA-N 1 1 212.337 0.949 20 30 BCEDMO C[C@@H]1CN(CC#N)CC[N@H+]1CC(C)(C)O ZINC000189929706 386117736 /nfs/dbraw/zinc/11/77/36/386117736.db2.gz ATQBZURHVLEADN-SNVBAGLBSA-N 1 1 211.309 0.287 20 30 BCEDMO C#CCNC(=O)CC[N@@H+]1CCC[C@H](OC)C1 ZINC000292994328 533162998 /nfs/dbraw/zinc/16/29/98/533162998.db2.gz GGKSPMKDIJRNOL-NSHDSACASA-N 1 1 224.304 0.237 20 30 BCEDMO CN(C)C[C@@](C)(O)C[NH2+]Cc1cccc(C#N)c1 ZINC000228726314 386192789 /nfs/dbraw/zinc/19/27/89/386192789.db2.gz DQGHTQQGFNQKHI-AWEZNQCLSA-N 1 1 247.342 0.960 20 30 BCEDMO C=CCNC(=O)C[N@@H+]1CCC[C@H](n2ccnn2)C1 ZINC000425504782 386285495 /nfs/dbraw/zinc/28/54/95/386285495.db2.gz XELKJSRVOPKYSR-NSHDSACASA-N 1 1 249.318 0.217 20 30 BCEDMO C=CCNC(=O)C[N@H+]1CCC[C@H](n2ccnn2)C1 ZINC000425504782 386285501 /nfs/dbraw/zinc/28/55/01/386285501.db2.gz XELKJSRVOPKYSR-NSHDSACASA-N 1 1 249.318 0.217 20 30 BCEDMO N#CCCOCC[N@H+]1CCC[C@@H](n2ccnn2)C1 ZINC000425504237 386285981 /nfs/dbraw/zinc/28/59/81/386285981.db2.gz KJEHEZJMAKUOGB-GFCCVEGCSA-N 1 1 249.318 0.845 20 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206.289 0.610 20 30 BCEDMO C#CC[N@@H+](C)CCCNC(=O)[C@]1(C)C[C@H]1F ZINC000399266902 386472103 /nfs/dbraw/zinc/47/21/03/386472103.db2.gz FSDGTLZDOSMSGB-ZYHUDNBSSA-N 1 1 226.295 0.806 20 30 BCEDMO C[C@@H](O)[C@H]1C[C@H](C)CC[N@H+]1CC(=O)NCC#N ZINC000408432107 386585276 /nfs/dbraw/zinc/58/52/76/386585276.db2.gz DHKUIKWWDJWVNS-GMTAPVOTSA-N 1 1 239.319 0.107 20 30 BCEDMO C=CCCC[N@H+]1CCN(CCO)[C@@H](C)C1 ZINC000187743319 386589388 /nfs/dbraw/zinc/58/93/88/386589388.db2.gz BKOLFPCVPNMSFA-LBPRGKRZSA-N 1 1 212.337 0.951 20 30 BCEDMO C=CCNC(=O)C[N@H+](C)CCc1ccccn1 ZINC000123416773 386553621 /nfs/dbraw/zinc/55/36/21/386553621.db2.gz XMCQBPOSYZPSOX-UHFFFAOYSA-N 1 1 233.315 0.858 20 30 BCEDMO C=CCNC(=O)C[N@@H+](C)CCc1ccccn1 ZINC000123416773 386553625 /nfs/dbraw/zinc/55/36/25/386553625.db2.gz XMCQBPOSYZPSOX-UHFFFAOYSA-N 1 1 233.315 0.858 20 30 BCEDMO C=CCCC(=O)NCC[N@@H+](CC)CCO ZINC000183944633 386562260 /nfs/dbraw/zinc/56/22/60/386562260.db2.gz WEDFMEWEWSUQLN-UHFFFAOYSA-N 1 1 214.309 0.383 20 30 BCEDMO C=CCN1CC[C@H]([NH2+][C@@](C)(CN)C2CC2)C1=O ZINC000519827858 386565238 /nfs/dbraw/zinc/56/52/38/386565238.db2.gz VFVOWUCYDPJAOH-AAEUAGOBSA-N 1 1 237.347 0.490 20 30 BCEDMO C=CCNC(=O)C[N@@H+]1CCCC[C@@H]1C[C@H](C)O ZINC000123808645 386570531 /nfs/dbraw/zinc/57/05/31/386570531.db2.gz UNXZHPMFVQXBEP-NWDGAFQWSA-N 1 1 240.347 0.914 20 30 BCEDMO CO[C@H]1CC[N@@H+](CC(=O)NCC#N)[C@H](C)C1 ZINC000408424113 386573969 /nfs/dbraw/zinc/57/39/69/386573969.db2.gz CYQRZKRKGLOCOT-ZJUUUORDSA-N 1 1 225.292 0.125 20 30 BCEDMO C=C(C)CN(CC)C(=O)C[N@@H+](CC)CCO ZINC000049754366 386655488 /nfs/dbraw/zinc/65/54/88/386655488.db2.gz GFUUOGWBZXHPAP-UHFFFAOYSA-N 1 1 228.336 0.725 20 30 BCEDMO C=CCNC(=O)C[N@@H+]1CC[C@@](O)(CC)C1 ZINC000425921570 386634119 /nfs/dbraw/zinc/63/41/19/386634119.db2.gz QGNVXGKMEOHXQO-NSHDSACASA-N 1 1 212.293 0.135 20 30 BCEDMO C=CCNC(=O)[C@@H](C)[N@H+]1CC[C@@](O)(CC)C1 ZINC000425923602 386635133 /nfs/dbraw/zinc/63/51/33/386635133.db2.gz SLANZNVXBMDPNO-PWSUYJOCSA-N 1 1 226.320 0.524 20 30 BCEDMO [O-]C(=[NH+][C@@H]1CCn2cc[nH+]c2C1)N1CCC1 ZINC000328856981 386635427 /nfs/dbraw/zinc/63/54/27/386635427.db2.gz DCGOOVRZYAQSSM-SECBINFHSA-N 1 1 220.276 0.818 20 30 BCEDMO C[C@@H](C#N)CN(C)C[C@@H](O)C[N@@H+](C)C1CC1 ZINC000336647093 386641505 /nfs/dbraw/zinc/64/15/05/386641505.db2.gz FFVLDRKKBSUALC-CMPLNLGQSA-N 1 1 225.336 0.533 20 30 BCEDMO C=C(C)C[N@H+]1CCC[C@H](n2cc(CO)nn2)C1 ZINC000292992729 386649141 /nfs/dbraw/zinc/64/91/41/386649141.db2.gz OCNBRKMDJABIMB-LBPRGKRZSA-N 1 1 236.319 0.983 20 30 BCEDMO CC[N@H+]1CCC[C@@H]1CNC(=O)[C@H]1COCCO1 ZINC000328919207 386653294 /nfs/dbraw/zinc/65/32/94/386653294.db2.gz APAJMLWVTJDDIV-GHMZBOCLSA-N 1 1 242.319 0.843 20 30 BCEDMO O=C(NCCN1CCC1)[C@H]1CCc2n[nH]nc2C1 ZINC000328973437 386666421 /nfs/dbraw/zinc/66/64/21/386666421.db2.gz PGWRITGULUZIGQ-VIFPVBQESA-N 1 1 249.318 0.572 20 30 BCEDMO N#Cc1ccc(C[NH2+][C@@]2(CO)CCOC2)o1 ZINC000184197123 386671688 /nfs/dbraw/zinc/67/16/88/386671688.db2.gz UZJJJWHLVSNPBX-LLVKDONJSA-N 1 1 222.244 0.392 20 30 BCEDMO N#CCCC[N@@H+]1CCC[C@H]1CS(N)(=O)=O ZINC000330363561 386675344 /nfs/dbraw/zinc/67/53/44/386675344.db2.gz KATPZHJKOGHGPJ-VIFPVBQESA-N 1 1 231.321 0.043 20 30 BCEDMO C[N@H+]1CCC[C@H]1CNC(=O)NCCC(N)=O ZINC000330430501 386712454 /nfs/dbraw/zinc/71/24/54/386712454.db2.gz MRCKZSRHKORDDI-QMMMGPOBSA-N 1 1 228.296 0.510 20 30 BCEDMO C#CCO[C@@H](C)C(=O)NCCCn1cc[nH+]c1C ZINC000294643844 386684045 /nfs/dbraw/zinc/68/40/45/386684045.db2.gz ZQEMONLRSKBOQV-NSHDSACASA-N 1 1 249.314 0.736 20 30 BCEDMO C=CCOCC[N@H+]1CCN(CCO)C(C)(C)C1 ZINC000645128926 386738580 /nfs/dbraw/zinc/73/85/80/386738580.db2.gz XJVQTUAZILFYRC-UHFFFAOYSA-N 1 1 242.363 0.578 20 30 BCEDMO C=CCOCCN1CC[N@H+](CCO)C(C)(C)C1 ZINC000645128926 386738584 /nfs/dbraw/zinc/73/85/84/386738584.db2.gz XJVQTUAZILFYRC-UHFFFAOYSA-N 1 1 242.363 0.578 20 30 BCEDMO C=CCOCCN1CC[N@@H+](CCO)C(C)(C)C1 ZINC000645128926 386738591 /nfs/dbraw/zinc/73/85/91/386738591.db2.gz XJVQTUAZILFYRC-UHFFFAOYSA-N 1 1 242.363 0.578 20 30 BCEDMO CC[N@@H+](C)CCNC(=O)N[C@H](C)c1cn[nH]c1 ZINC000330463659 386723283 /nfs/dbraw/zinc/72/32/83/386723283.db2.gz CUVPSKGJPQFLDN-SECBINFHSA-N 1 1 239.323 0.926 20 30 BCEDMO C[C@@H]1CN(C(=O)CC#N)CC[N@H+]1CC(C)(C)O ZINC000408441104 386729010 /nfs/dbraw/zinc/72/90/10/386729010.db2.gz GWKKOPRZUAUQJO-SNVBAGLBSA-N 1 1 239.319 0.204 20 30 BCEDMO COCC#CC[N@H+]1CC[C@@H](n2cccn2)C1 ZINC000643396982 386741501 /nfs/dbraw/zinc/74/15/01/386741501.db2.gz PSHNEAWPPJWYLY-GFCCVEGCSA-N 1 1 219.288 0.780 20 30 BCEDMO CC[N@H+](CCC#N)C[C@H](O)CSC ZINC000336667663 386792253 /nfs/dbraw/zinc/79/22/53/386792253.db2.gz ZNAOSSUZGFDQMA-VIFPVBQESA-N 1 1 202.323 0.946 20 30 BCEDMO CC[N@@H+](CCC#N)C[C@H](O)CSC ZINC000336667663 386792260 /nfs/dbraw/zinc/79/22/60/386792260.db2.gz ZNAOSSUZGFDQMA-VIFPVBQESA-N 1 1 202.323 0.946 20 30 BCEDMO C[N@H+](CCCO)[C@H](C(N)=O)c1ccc(C#N)cc1 ZINC000440943762 386823836 /nfs/dbraw/zinc/82/38/36/386823836.db2.gz RJAKTPUURRQWDU-LBPRGKRZSA-N 1 1 247.298 0.399 20 30 BCEDMO C[N@@H+](CCCO)[C@H](C(N)=O)c1ccc(C#N)cc1 ZINC000440943762 386823846 /nfs/dbraw/zinc/82/38/46/386823846.db2.gz RJAKTPUURRQWDU-LBPRGKRZSA-N 1 1 247.298 0.399 20 30 BCEDMO C=CCC[C@@H](O)C[N@H+](C)[C@@H]1COC[C@H]1O ZINC000330598520 386805827 /nfs/dbraw/zinc/80/58/27/386805827.db2.gz DLFIPDUSEMFHIB-GMTAPVOTSA-N 1 1 215.293 0.005 20 30 BCEDMO C=CC[NH+]1CCN(c2cnn(C)c2)CC1 ZINC000334774714 386827368 /nfs/dbraw/zinc/82/73/68/386827368.db2.gz HHVAYNDCKFQFAY-UHFFFAOYSA-N 1 1 206.293 0.728 20 30 BCEDMO CN(CC#N)C(=O)CCCC[NH+]1CCOCC1 ZINC000330701862 386859340 /nfs/dbraw/zinc/85/93/40/386859340.db2.gz HOCSPXKBYCUZDK-UHFFFAOYSA-N 1 1 239.319 0.471 20 30 BCEDMO C[N@@H+](CC(=O)NCCCC#N)[C@@H]1CCSC1 ZINC000330810493 386894106 /nfs/dbraw/zinc/89/41/06/386894106.db2.gz BIYIVELWHFFHGG-SNVBAGLBSA-N 1 1 241.360 0.844 20 30 BCEDMO COC(=O)CN1CC[NH+](CCCC#N)CC1 ZINC000330711575 386863107 /nfs/dbraw/zinc/86/31/07/386863107.db2.gz YAHVXDMCKARQGU-UHFFFAOYSA-N 1 1 225.292 0.081 20 30 BCEDMO C[C@@H](NC(=O)N(C)CCO)C1=CC[N@@H+](C)CC1 ZINC000330766740 386880968 /nfs/dbraw/zinc/88/09/68/386880968.db2.gz KXQFAKULVNEUIA-SNVBAGLBSA-N 1 1 241.335 0.475 20 30 BCEDMO CC(C)[C@@H](CO)NC(=O)NC[C@H]1CCC[N@H+]1C ZINC000330729765 386884520 /nfs/dbraw/zinc/88/45/20/386884520.db2.gz OLBWGUPPNQXUNK-GHMZBOCLSA-N 1 1 243.351 0.601 20 30 BCEDMO C[C@@H](C(=O)NCCCC#N)N1CC[NH+](C)CC1 ZINC000330809390 386895127 /nfs/dbraw/zinc/89/51/27/386895127.db2.gz IXRKBFNIZKQTTO-NSHDSACASA-N 1 1 238.335 0.042 20 30 BCEDMO N#CC1CC[NH+]([C@H]2CCN(C3CC3)C2=O)CC1 ZINC000334857529 386909773 /nfs/dbraw/zinc/90/97/73/386909773.db2.gz ZTEUAOZCTXIRSE-LBPRGKRZSA-N 1 1 233.315 0.985 20 30 BCEDMO C[N@H+](C[C@@H](O)CN[C@@H]1CC[C@H](C#N)C1)C1CC1 ZINC000514598751 387007451 /nfs/dbraw/zinc/00/74/51/387007451.db2.gz KEXRVDVKDUSVEA-LOWVWBTDSA-N 1 1 237.347 0.723 20 30 BCEDMO C[N@@H+](C[C@@H](O)CN[C@@H]1CC[C@H](C#N)C1)C1CC1 ZINC000514598751 387007454 /nfs/dbraw/zinc/00/74/54/387007454.db2.gz KEXRVDVKDUSVEA-LOWVWBTDSA-N 1 1 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1 1 229.345 0.765 20 30 BCEDMO C#CCNC(=O)CC[N@H+](C(C)C)[C@@H]1CCOC1 ZINC000491166688 388274493 /nfs/dbraw/zinc/27/44/93/388274493.db2.gz UBJOVNCAYWEUMN-GFCCVEGCSA-N 1 1 238.331 0.625 20 30 BCEDMO C#C[C@@H](CCC)NC(=O)[C@H]1C[N@H+](C)CCO1 ZINC000491242198 388278992 /nfs/dbraw/zinc/27/89/92/388278992.db2.gz ONMQQNJHTLDDMK-WDEREUQCSA-N 1 1 224.304 0.235 20 30 BCEDMO C#C[C@@H](CCC)NC(=O)[C@H]1C[N@@H+](C)CCO1 ZINC000491242198 388278994 /nfs/dbraw/zinc/27/89/94/388278994.db2.gz ONMQQNJHTLDDMK-WDEREUQCSA-N 1 1 224.304 0.235 20 30 BCEDMO C=CCCC(=O)N1CC(C[NH+]2CCOCC2)C1 ZINC000646358380 388345436 /nfs/dbraw/zinc/34/54/36/388345436.db2.gz JTDJMUFIRJRFOY-UHFFFAOYSA-N 1 1 238.331 0.743 20 30 BCEDMO C#CC[N@@H+](C)CCCNC(=O)C1CCC1 ZINC000277115849 388352814 /nfs/dbraw/zinc/35/28/14/388352814.db2.gz NBLVSFXRSYUDFN-UHFFFAOYSA-N 1 1 208.305 0.858 20 30 BCEDMO C[C@H](O)C[NH+]1CCN(c2ncccc2C#N)CC1 ZINC000171681567 388405588 /nfs/dbraw/zinc/40/55/88/388405588.db2.gz XADCYQXCZYSDTD-NSHDSACASA-N 1 1 246.314 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C[C@@H]1OCC[C@@H]1[N@H+](CCO)CC1(C#N)CC1 ZINC000331531141 135018882 /nfs/dbraw/zinc/01/88/82/135018882.db2.gz SJAJIUZZMIICSY-QWRGUYRKSA-N 1 1 224.304 0.762 20 30 BCEDMO C[C@@H]1OCC[C@@H]1[N@@H+](CCO)CC1(C#N)CC1 ZINC000331531141 135018883 /nfs/dbraw/zinc/01/88/83/135018883.db2.gz SJAJIUZZMIICSY-QWRGUYRKSA-N 1 1 224.304 0.762 20 30 BCEDMO C[N@@H+](CCCSCC#N)CC(N)=O ZINC000308256868 135022215 /nfs/dbraw/zinc/02/22/15/135022215.db2.gz JXSGUFHJMOYZRC-UHFFFAOYSA-N 1 1 201.295 0.050 20 30 BCEDMO N#CCN(CC#N)C(=O)[C@H]1C[C@H]2CCCC[N@H+]2C1 ZINC000365824479 135024451 /nfs/dbraw/zinc/02/44/51/135024451.db2.gz WLUTVZABSJSWLK-NWDGAFQWSA-N 1 1 246.314 0.737 20 30 BCEDMO C=CCC[N@@H+]1CCC[C@H](CS(N)(=O)=O)C1 ZINC000338540817 135039820 /nfs/dbraw/zinc/03/98/20/135039820.db2.gz CQBPGKKEEPHQOJ-JTQLQIEISA-N 1 1 232.349 0.563 20 30 BCEDMO C=CCOCC[N@@H+](C)CC(=O)NC(C)C ZINC000338916128 135047956 /nfs/dbraw/zinc/04/79/56/135047956.db2.gz HGPWXDPUEXWLDU-UHFFFAOYSA-N 1 1 214.309 0.645 20 30 BCEDMO C=CCOCC[N@@H+](C)CC(=O)N(C)C ZINC000338924193 135047800 /nfs/dbraw/zinc/04/78/00/135047800.db2.gz ZGYNZCSYYRFWRN-UHFFFAOYSA-N 1 1 200.282 0.209 20 30 BCEDMO C=CCOCC[N@H+](C)CC(=O)N(C)C ZINC000338924193 135047802 /nfs/dbraw/zinc/04/78/02/135047802.db2.gz ZGYNZCSYYRFWRN-UHFFFAOYSA-N 1 1 200.282 0.209 20 30 BCEDMO N#CCCOCC[N@@H+]1CCCC[C@@H]1CC(N)=O ZINC000338963791 135049890 /nfs/dbraw/zinc/04/98/90/135049890.db2.gz YIFHUVSKVSDJDY-LLVKDONJSA-N 1 1 239.319 0.647 20 30 BCEDMO CC(C)[C@H]1C(=O)NCC[N@H+]1CCOCCC#N ZINC000338985787 135050529 /nfs/dbraw/zinc/05/05/29/135050529.db2.gz KNSHIYUEHMIFSC-NSHDSACASA-N 1 1 239.319 0.373 20 30 BCEDMO CC(C)[C@H]1C(=O)NCC[N@@H+]1CCOCCC#N ZINC000338985787 135050531 /nfs/dbraw/zinc/05/05/31/135050531.db2.gz KNSHIYUEHMIFSC-NSHDSACASA-N 1 1 239.319 0.373 20 30 BCEDMO C=CCOCC[N@@H+](C)C[C@H]1CCS(=O)(=O)C1 ZINC000339003961 135051676 /nfs/dbraw/zinc/05/16/76/135051676.db2.gz OGAGAOXHXGGULK-LLVKDONJSA-N 1 1 247.360 0.556 20 30 BCEDMO 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/nfs/dbraw/zinc/84/91/64/411849164.db2.gz OYXHMSJDNBWRDL-LLVKDONJSA-N 1 1 234.303 0.354 20 30 BCEDMO C=C(C)[C@@H](CO)[N@H+]1CCc2cnc(N)nc2C1 ZINC000623293271 411849166 /nfs/dbraw/zinc/84/91/66/411849166.db2.gz OYXHMSJDNBWRDL-LLVKDONJSA-N 1 1 234.303 0.354 20 30 BCEDMO C=CCOCC[N@H+]1CCC(=O)N(C)CC1 ZINC000661805578 411888239 /nfs/dbraw/zinc/88/82/39/411888239.db2.gz MPRZWNWYLVKURX-UHFFFAOYSA-N 1 1 212.293 0.353 20 30 BCEDMO C=CCC[N@@H+]1C[C@H]2[C@@H](C1)[C@H](OC)CS2(=O)=O ZINC000661883970 411913932 /nfs/dbraw/zinc/91/39/32/411913932.db2.gz KEFZCFVQOYXSBF-AXFHLTTASA-N 1 1 245.344 0.306 20 30 BCEDMO C=CC[N@H+](Cc1nc(=O)n(C)[nH]1)C(C)(C)C ZINC000661759740 411871733 /nfs/dbraw/zinc/87/17/33/411871733.db2.gz JUWOFLYPCOIMLQ-UHFFFAOYSA-N 1 1 224.308 0.895 20 30 BCEDMO C=CCN1CC[C@@H]([N@@H+]2CCC[C@@H]2[C@@H](C)O)C1=O ZINC000661765756 411876687 /nfs/dbraw/zinc/87/66/87/411876687.db2.gz PWHVUWNLTXQHOK-IJLUTSLNSA-N 1 1 238.331 0.619 20 30 BCEDMO N#CCCCC[N@@H+]1CCc2cnc(N)nc2C1 ZINC000598951210 411966130 /nfs/dbraw/zinc/96/61/30/411966130.db2.gz YPQNTXOVUKYMKM-UHFFFAOYSA-N 1 1 231.303 1.111 20 30 BCEDMO C=C1C[C@H]2CC[C@@H](C1)[N@@H+]2CCNS(C)(=O)=O ZINC000662084692 411981373 /nfs/dbraw/zinc/98/13/73/411981373.db2.gz VDPSSMOOIMVEBO-PHIMTYICSA-N 1 1 244.360 0.719 20 30 BCEDMO COCC#CC[N@H+]1C[C@@H](C)[C@@](C)(CO)C1 ZINC000662143256 411988729 /nfs/dbraw/zinc/98/87/29/411988729.db2.gz LJNNPZKOFQCIGP-VXGBXAGGSA-N 1 1 211.305 0.587 20 30 BCEDMO C=C(C)[C@H](CO)[N@@H+]1CCc2nccnc2C1 ZINC000662121719 411992398 /nfs/dbraw/zinc/99/23/98/411992398.db2.gz GJNPJBAFIABKNQ-LBPRGKRZSA-N 1 1 219.288 0.772 20 30 BCEDMO C=C(C)[C@H](CO)[N@H+]1CCc2nccnc2C1 ZINC000662121719 411992399 /nfs/dbraw/zinc/99/23/99/411992399.db2.gz GJNPJBAFIABKNQ-LBPRGKRZSA-N 1 1 219.288 0.772 20 30 BCEDMO C=C[C@H](CO)[NH2+]CC(=O)Nc1cccc(F)c1 ZINC000662168095 412016772 /nfs/dbraw/zinc/01/67/72/412016772.db2.gz XXCUBRBQXISZBX-SNVBAGLBSA-N 1 1 238.262 0.901 20 30 BCEDMO C=C(C)[C@H](CO)[N@H+]1CC[C@H]2COC[C@@H]2C1 ZINC000662030617 411948318 /nfs/dbraw/zinc/94/83/18/411948318.db2.gz ANNINFJNFZXNND-SRVKXCTJSA-N 1 1 211.305 0.892 20 30 BCEDMO C#CC[N@@H+](C)CCCNc1nccc(CO)n1 ZINC000491069605 412043323 /nfs/dbraw/zinc/04/33/23/412043323.db2.gz XEFCOSFAAXCFGP-UHFFFAOYSA-N 1 1 234.303 0.336 20 30 BCEDMO CC[C@H](C#N)C(=O)N[C@@H]1CC[N@H+](C2CC2)C1 ZINC000044828221 171218627 /nfs/dbraw/zinc/21/86/27/171218627.db2.gz DFSYJRZFMCCFOT-NXEZZACHSA-N 1 1 221.304 0.889 20 30 BCEDMO C[N@@H+](CCNc1ccc(C#N)c(N)n1)C1CC1 ZINC000571224561 412212272 /nfs/dbraw/zinc/21/22/72/412212272.db2.gz BVOPJBQVQWELBB-UHFFFAOYSA-N 1 1 231.303 1.042 20 30 BCEDMO C=CC[C@@]1(C(=O)NCc2nnc[nH]2)CCC[NH2+]1 ZINC000662690370 412271992 /nfs/dbraw/zinc/27/19/92/412271992.db2.gz ZWQBWZYSJHWTSB-NSHDSACASA-N 1 1 235.291 0.119 20 30 BCEDMO N#Cc1ccc(N[C@@H]2CC[N@H+](C3CC3)C2)nc1N ZINC000596092978 412274005 /nfs/dbraw/zinc/27/40/05/412274005.db2.gz YQAJNXJARNGIOL-SNVBAGLBSA-N 1 1 243.314 1.184 20 30 BCEDMO N#Cc1ccnc(NCC[NH+]2CCC2)c1[N+](=O)[O-] ZINC000443877020 412278547 /nfs/dbraw/zinc/27/85/47/412278547.db2.gz IJFPEHUBXYIAGB-UHFFFAOYSA-N 1 1 247.258 0.979 20 30 BCEDMO Cc1[nH]nc(NC(=O)[C@@H](C)[NH+](C)C)c1C#N ZINC000602187820 412281538 /nfs/dbraw/zinc/28/15/38/412281538.db2.gz GUMCHACABCSCEF-SSDOTTSWSA-N 1 1 221.264 0.478 20 30 BCEDMO C[C@H](Nc1cc(C#N)cnn1)C1=CC[N@@H+](C)CC1 ZINC000596186466 412241312 /nfs/dbraw/zinc/24/13/12/412241312.db2.gz KRLHXRHRSSNKGK-JTQLQIEISA-N 1 1 243.314 1.411 20 30 BCEDMO CCCC[N@@H+](C)CCNc1cc(C#N)cnn1 ZINC000596123592 412341220 /nfs/dbraw/zinc/34/12/20/412341220.db2.gz PWSXYGDYGUIPEX-UHFFFAOYSA-N 1 1 233.319 1.492 20 30 BCEDMO C=C[C@@](C)(O)C(=O)NC[C@@H]1CCC[N@@H+]1CC ZINC000665529698 412348832 /nfs/dbraw/zinc/34/88/32/412348832.db2.gz RFTHVOBKPDTVRL-CMPLNLGQSA-N 1 1 226.320 0.524 20 30 BCEDMO CN(C)C(=O)NCC[N@@H+](C)[C@H]1CC[C@H](C#N)C1 ZINC000407993112 172378641 /nfs/dbraw/zinc/37/86/41/172378641.db2.gz LJLRFGMAGZAPHR-QWRGUYRKSA-N 1 1 238.335 0.882 20 30 BCEDMO C[N@H+](Cc1ccc(C#N)cc1)[C@@H]1CCNC1=O ZINC000178290754 172847095 /nfs/dbraw/zinc/84/70/95/172847095.db2.gz YXCJMLGAWMVBPA-GFCCVEGCSA-N 1 1 229.283 0.879 20 30 BCEDMO C[N@@H+](Cc1ccc(C#N)cc1)[C@@H]1CCNC1=O ZINC000178290754 172847096 /nfs/dbraw/zinc/84/70/96/172847096.db2.gz YXCJMLGAWMVBPA-GFCCVEGCSA-N 1 1 229.283 0.879 20 30 BCEDMO CN(c1cnc(C#N)cn1)[C@H]1CCC[N@@H+](C)C1 ZINC000071179033 173044904 /nfs/dbraw/zinc/04/49/04/173044904.db2.gz CWGYFLVDHHSRCH-NSHDSACASA-N 1 1 231.303 0.879 20 30 BCEDMO CN1CCN(C)[C@@H](C[NH2+]Cc2ccc(C#N)o2)C1 ZINC000229301920 173075125 /nfs/dbraw/zinc/07/51/25/173075125.db2.gz PTKYKLCFOUCMBX-NSHDSACASA-N 1 1 248.330 0.487 20 30 BCEDMO CN1CC[N@@H+](C)C[C@H]1CNc1cccnc1C#N ZINC000130023094 173076023 /nfs/dbraw/zinc/07/60/23/173076023.db2.gz PHIYGLUYRAXKCR-LLVKDONJSA-N 1 1 245.330 0.611 20 30 BCEDMO C[N@H+]1CC[C@H](CNC(=O)c2ccc(C#N)o2)C1 ZINC000335072336 173144429 /nfs/dbraw/zinc/14/44/29/173144429.db2.gz XCSFIVLTXJSKGL-SECBINFHSA-N 1 1 233.271 0.833 20 30 BCEDMO COCC[N@@H+](C)CCCNC(=O)CCCC#N ZINC000359983944 174274642 /nfs/dbraw/zinc/27/46/42/174274642.db2.gz JZJDLGDOVGWEAL-UHFFFAOYSA-N 1 1 241.335 0.765 20 30 BCEDMO COCC[N@H+]1CC[C@@H](Nc2nccnc2C#N)C1 ZINC000264663656 174312816 /nfs/dbraw/zinc/31/28/16/174312816.db2.gz ZBFHXPXEOVZZPS-SNVBAGLBSA-N 1 1 247.302 0.481 20 30 BCEDMO C[C@@H]1C[N@H+](C)CCN1C(=O)c1cnn(C)c1C#N ZINC000355785667 176267520 /nfs/dbraw/zinc/26/75/20/176267520.db2.gz AOYLVTKRZQGPFP-SECBINFHSA-N 1 1 247.302 0.068 20 30 BCEDMO C[C@@H]1C[N@@H+](C)CCN1C(=O)c1cnn(C)c1C#N ZINC000355785667 176267522 /nfs/dbraw/zinc/26/75/22/176267522.db2.gz AOYLVTKRZQGPFP-SECBINFHSA-N 1 1 247.302 0.068 20 30 BCEDMO C[C@@H]1C[N@@H+]([C@@H]2CC[C@@H](C#N)C2)C[C@@H](CO)O1 ZINC000407993107 176314798 /nfs/dbraw/zinc/31/47/98/176314798.db2.gz LETVCAZDLHMEER-KKOKHZNYSA-N 1 1 224.304 0.760 20 30 BCEDMO C[C@@H]1C[N@H+]([C@@H]2CC[C@@H](C#N)C2)C[C@@H](CO)O1 ZINC000407993107 176314800 /nfs/dbraw/zinc/31/48/00/176314800.db2.gz LETVCAZDLHMEER-KKOKHZNYSA-N 1 1 224.304 0.760 20 30 BCEDMO C[C@@H]1C[N@@H+](C)[C@H](C)CN1c1cnc(C#N)cn1 ZINC000408053581 176319550 /nfs/dbraw/zinc/31/95/50/176319550.db2.gz HQGDWNKUYXYSJI-NXEZZACHSA-N 1 1 231.303 0.877 20 30 BCEDMO C[C@H]1C[N@H+](C)CCN1C(=O)c1ccc(C#N)n1C ZINC000336242509 177232271 /nfs/dbraw/zinc/23/22/71/177232271.db2.gz JRKAZYBJUUBHCQ-JTQLQIEISA-N 1 1 246.314 0.673 20 30 BCEDMO C[C@H]1C[N@@H+](C)CCN1C(=O)c1ccc(C#N)n1C ZINC000336242509 177232272 /nfs/dbraw/zinc/23/22/72/177232272.db2.gz JRKAZYBJUUBHCQ-JTQLQIEISA-N 1 1 246.314 0.673 20 30 BCEDMO C[C@H]1C[N@@H+](C)C[C@@H]1C(=O)NCCCC#N ZINC000487023761 225282355 /nfs/dbraw/zinc/28/23/55/225282355.db2.gz SSALHWUDZNPMSP-UWVGGRQHSA-N 1 1 209.293 0.604 20 30 BCEDMO N#CC1(C[NH+]2CCC3(COC(=O)N3)CC2)CC1 ZINC000495030029 226274771 /nfs/dbraw/zinc/27/47/71/226274771.db2.gz JBTSKUGEBJPIAU-UHFFFAOYSA-N 1 1 235.287 0.865 20 30 BCEDMO CC#CCC[NH+]1CCN(C(C)(C)CO)CC1 ZINC000680884992 487665143 /nfs/dbraw/zinc/66/51/43/487665143.db2.gz IBZQDBOHUBPQPP-UHFFFAOYSA-N 1 1 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CO[C@@H]1C[N@H+](CC#Cc2ccccc2)C[C@H]1O ZINC000395392452 323225581 /nfs/dbraw/zinc/22/55/81/323225581.db2.gz WZURKZKZLCBDCB-ZIAGYGMSSA-N 1 1 231.295 0.730 20 30 BCEDMO CO[C@@H]1C[N@@H+](CC#Cc2ccccc2)C[C@H]1O ZINC000395392452 323225583 /nfs/dbraw/zinc/22/55/83/323225583.db2.gz WZURKZKZLCBDCB-ZIAGYGMSSA-N 1 1 231.295 0.730 20 30 BCEDMO C[C@@H](C#N)C[NH2+]Cc1cnc2cnccn12 ZINC000309525053 323423782 /nfs/dbraw/zinc/42/37/82/323423782.db2.gz CMXCPAVMOKLHAK-VIFPVBQESA-N 1 1 215.260 0.979 20 30 BCEDMO CC#CC[N@H+](C)C[C@H](O)CC(=O)OCC ZINC000599431091 487961472 /nfs/dbraw/zinc/96/14/72/487961472.db2.gz QIYPGWDRYQFZKN-SNVBAGLBSA-N 1 1 213.277 0.256 20 30 BCEDMO C=CC[N@@H+](C)CC(=O)NC(=O)NC1CC1 ZINC000121253736 324008037 /nfs/dbraw/zinc/00/80/37/324008037.db2.gz HRKQYSQCYROSBP-UHFFFAOYSA-N 1 1 211.265 0.092 20 30 BCEDMO C=CC[N@H+](C)CC(=O)NC(=O)NC1CC1 ZINC000121253736 324008039 /nfs/dbraw/zinc/00/80/39/324008039.db2.gz HRKQYSQCYROSBP-UHFFFAOYSA-N 1 1 211.265 0.092 20 30 BCEDMO C=CC[C@H](CO)CNC(=O)[C@H]1CC[N@H+](C)C1 ZINC000537120808 324013350 /nfs/dbraw/zinc/01/33/50/324013350.db2.gz KGYLAXFACAAHRO-QWRGUYRKSA-N 1 1 226.320 0.239 20 30 BCEDMO C=CC[N@@H+](C)CC(=O)NC(=O)NCCCC ZINC000121598071 324018978 /nfs/dbraw/zinc/01/89/78/324018978.db2.gz WFDBLQYEJYWKMJ-UHFFFAOYSA-N 1 1 227.308 0.730 20 30 BCEDMO C=CC[N@H+](C)CC(=O)NC(=O)NCCCC ZINC000121598071 324018983 /nfs/dbraw/zinc/01/89/83/324018983.db2.gz WFDBLQYEJYWKMJ-UHFFFAOYSA-N 1 1 227.308 0.730 20 30 BCEDMO C=CCCn1cc(C[N@H+]2CC[C@H](C(N)=O)C2)nn1 ZINC000653546311 487962733 /nfs/dbraw/zinc/96/27/33/487962733.db2.gz AIDTWCYWERJTEO-JTQLQIEISA-N 1 1 249.318 0.161 20 30 BCEDMO C=CCCn1cc(C[N@@H+]2CC[C@H](C(N)=O)C2)nn1 ZINC000653546311 487962738 /nfs/dbraw/zinc/96/27/38/487962738.db2.gz AIDTWCYWERJTEO-JTQLQIEISA-N 1 1 249.318 0.161 20 30 BCEDMO C=CCCn1cc(C[N@H+]2CCC[C@H]2CO)nn1 ZINC000653545938 487962987 /nfs/dbraw/zinc/96/29/87/487962987.db2.gz RUYRVGDLQDCDET-LBPRGKRZSA-N 1 1 236.319 0.811 20 30 BCEDMO 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237.347 0.457 20 30 BCEDMO C#CC[NH+]1CC(CNC(=O)c2csnc2C)C1 ZINC001031624718 711879676 /nfs/dbraw/zinc/87/96/76/711879676.db2.gz QKBFRORBNPPFSR-UHFFFAOYSA-N 1 1 249.339 0.746 20 30 BCEDMO C=C(C)C[N@@H+]1CC[C@@H]1CNC(=O)c1ccn[nH]1 ZINC001038073109 711887658 /nfs/dbraw/zinc/88/76/58/711887658.db2.gz WUYZAWPFOAFAPC-SNVBAGLBSA-N 1 1 234.303 0.790 20 30 BCEDMO C=C(C)C[N@H+]1CC[C@@H]1CNC(=O)c1ccn[nH]1 ZINC001038073109 711887659 /nfs/dbraw/zinc/88/76/59/711887659.db2.gz WUYZAWPFOAFAPC-SNVBAGLBSA-N 1 1 234.303 0.790 20 30 BCEDMO C=C(C)C[N@@H+]1CC[C@H]1CNC(=O)c1ccn[nH]1 ZINC001038073107 711887671 /nfs/dbraw/zinc/88/76/71/711887671.db2.gz WUYZAWPFOAFAPC-JTQLQIEISA-N 1 1 234.303 0.790 20 30 BCEDMO C=C(C)C[N@H+]1CC[C@H]1CNC(=O)c1ccn[nH]1 ZINC001038073107 711887672 /nfs/dbraw/zinc/88/76/72/711887672.db2.gz WUYZAWPFOAFAPC-JTQLQIEISA-N 1 1 234.303 0.790 20 30 BCEDMO C#CC[NH+]1CC(CNC(=O)[C@@H]2C[C@@H](C)CO2)C1 ZINC001031858325 711893568 /nfs/dbraw/zinc/89/35/68/711893568.db2.gz VTRMDUPAGIJIHL-PWSUYJOCSA-N 1 1 236.315 0.093 20 30 BCEDMO C#CCCNC(=S)NC[C@H]1CCC[N@@H+]1CC ZINC000733213797 711903666 /nfs/dbraw/zinc/90/36/66/711903666.db2.gz ZFGNXDQOHYROFV-LLVKDONJSA-N 1 1 239.388 0.958 20 30 BCEDMO CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(C#N)[nH]1 ZINC001032361134 711914144 /nfs/dbraw/zinc/91/41/44/711914144.db2.gz FCSVWSHXYVUMQN-QWRGUYRKSA-N 1 1 244.298 0.805 20 30 BCEDMO C=CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)C1=CCOCC1 ZINC001032368899 711914888 /nfs/dbraw/zinc/91/48/88/711914888.db2.gz LJCHULHZVDNBCS-STQMWFEESA-N 1 1 248.326 0.804 20 30 BCEDMO C=CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)C1=CCOCC1 ZINC001032368899 711914890 /nfs/dbraw/zinc/91/48/90/711914890.db2.gz LJCHULHZVDNBCS-STQMWFEESA-N 1 1 248.326 0.804 20 30 BCEDMO C=CC[NH2+]C1CC(N(C)C(=O)c2[nH]nnc2C)C1 ZINC000999214704 711932409 /nfs/dbraw/zinc/93/24/09/711932409.db2.gz YRLVFNQFWPJQFY-UHFFFAOYSA-N 1 1 249.318 0.492 20 30 BCEDMO C=C(C)C[N@H+]1C[C@@H](O)[C@H](NC(=O)C(C)(C)C)C1 ZINC001078052712 711939633 /nfs/dbraw/zinc/93/96/33/711939633.db2.gz UJZLHLDOBKIWLG-GHMZBOCLSA-N 1 1 240.347 0.770 20 30 BCEDMO C=CCC[N@H+]1CC[C@@H]1CNC(=O)c1ccn[nH]1 ZINC001038079364 711946176 /nfs/dbraw/zinc/94/61/76/711946176.db2.gz VMFVLXRCKXFXIE-SNVBAGLBSA-N 1 1 234.303 0.790 20 30 BCEDMO C#CCC[N@@H+]1CC[C@H]1CNC(=O)c1cc(C)n[nH]1 ZINC001038090509 711958984 /nfs/dbraw/zinc/95/89/84/711958984.db2.gz OQONBYCAXSFFKP-NSHDSACASA-N 1 1 246.314 0.546 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H](N(C)C(=O)[C@@H]2CCOC2)C1 ZINC001032944500 711968896 /nfs/dbraw/zinc/96/88/96/711968896.db2.gz YPUMARQZLOWBGO-VXGBXAGGSA-N 1 1 236.315 0.189 20 30 BCEDMO C#CCC[N@@H+]1CC[C@H](N(C)C(=O)c2ccon2)C1 ZINC001032936250 711968909 /nfs/dbraw/zinc/96/89/09/711968909.db2.gz WGYGRQMLEXIBAE-NSHDSACASA-N 1 1 247.298 0.844 20 30 BCEDMO C#CC[N@H+]1CC[C@@H](N(C)C(=O)c2ccnn2C)C1 ZINC001032943717 711969262 /nfs/dbraw/zinc/96/92/62/711969262.db2.gz GMMAJBNWABULGO-LLVKDONJSA-N 1 1 246.314 0.200 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H](N(C)C(=O)c2ccnn2C)C1 ZINC001032943717 711969263 /nfs/dbraw/zinc/96/92/63/711969263.db2.gz GMMAJBNWABULGO-LLVKDONJSA-N 1 1 246.314 0.200 20 30 BCEDMO C=CC[N@@H+]1CC[C@@H](N(C)C(=O)c2ncn(C)n2)C1 ZINC001033062251 711973475 /nfs/dbraw/zinc/97/34/75/711973475.db2.gz CINURZMHAOIGPB-SNVBAGLBSA-N 1 1 249.318 0.147 20 30 BCEDMO C=CCNC(=O)C[NH2+]Cc1cncc(OC)c1 ZINC000700061945 711985753 /nfs/dbraw/zinc/98/57/53/711985753.db2.gz XCDWDAGHDFEXLZ-UHFFFAOYSA-N 1 1 235.287 0.482 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H](N(C)C(=O)[C@@H]2CC23CC3)C1 ZINC001033450123 711992219 /nfs/dbraw/zinc/99/22/19/711992219.db2.gz RDDGBMLNESBPHZ-NEPJUHHUSA-N 1 1 232.327 0.952 20 30 BCEDMO C=CC[N@@H+]1CC[C@H](N(C)C(=O)c2ncccn2)C1 ZINC001033519417 711998993 /nfs/dbraw/zinc/99/89/93/711998993.db2.gz MASVVZLNLKKPIC-NSHDSACASA-N 1 1 246.314 0.809 20 30 BCEDMO C=CC[N@@H+]1CC[C@H](N(C)C(=O)Cc2ncc[nH]2)C1 ZINC001033545197 712003713 /nfs/dbraw/zinc/00/37/13/712003713.db2.gz XLBUADCYPXWLCP-NSHDSACASA-N 1 1 248.330 0.671 20 30 BCEDMO C#CC[NH+]1CC[C@@H](N(C)C(=O)[C@H]2CC[N@H+](C)C2)C1 ZINC001033661913 712012073 /nfs/dbraw/zinc/01/20/73/712012073.db2.gz NKEALMLVNZETBP-QWHCGFSZSA-N 1 1 249.358 0.104 20 30 BCEDMO C#CC[NH+]1CC[C@@H](N(C)C(=O)[C@H]2CC[N@@H+](C)C2)C1 ZINC001033661913 712012074 /nfs/dbraw/zinc/01/20/74/712012074.db2.gz NKEALMLVNZETBP-QWHCGFSZSA-N 1 1 249.358 0.104 20 30 BCEDMO C#CCN1CC[C@@H](N(C)C(=O)[C@H]2CC[N@H+](C)C2)C1 ZINC001033661913 712012076 /nfs/dbraw/zinc/01/20/76/712012076.db2.gz NKEALMLVNZETBP-QWHCGFSZSA-N 1 1 249.358 0.104 20 30 BCEDMO C#CCN1CC[C@@H](N(C)C(=O)[C@H]2CC[N@@H+](C)C2)C1 ZINC001033661913 712012077 /nfs/dbraw/zinc/01/20/77/712012077.db2.gz NKEALMLVNZETBP-QWHCGFSZSA-N 1 1 249.358 0.104 20 30 BCEDMO C#CCC[N@@H+]1CC[C@@H](N(CC)C(C)=O)C1 ZINC001033716939 712016430 /nfs/dbraw/zinc/01/64/30/712016430.db2.gz DCXNFZWWJGTQBM-GFCCVEGCSA-N 1 1 208.305 0.952 20 30 BCEDMO C=CC[N@@H+]1CC[C@H](N(CC)C(=O)c2nc[nH]n2)C1 ZINC001033993144 712031879 /nfs/dbraw/zinc/03/18/79/712031879.db2.gz PNDDIVKLWPGHRW-JTQLQIEISA-N 1 1 249.318 0.527 20 30 BCEDMO C#CC[N@@H+]1CCCC[C@@H](NC(=O)c2ccn[nH]2)C1 ZINC001034109146 712040916 /nfs/dbraw/zinc/04/09/16/712040916.db2.gz ITJJFQKTGBNHTP-LLVKDONJSA-N 1 1 246.314 0.627 20 30 BCEDMO C#CC[N@@H+]1CCCC[C@@H](NC(=O)c2cn[nH]c2)C1 ZINC001034121154 712040995 /nfs/dbraw/zinc/04/09/95/712040995.db2.gz ITFFNJBVCJASNN-GFCCVEGCSA-N 1 1 246.314 0.627 20 30 BCEDMO C#CC[N@@H+]1CCCC[C@H](NC(=O)c2ccn[nH]2)C1 ZINC001034109147 712041045 /nfs/dbraw/zinc/04/10/45/712041045.db2.gz ITJJFQKTGBNHTP-NSHDSACASA-N 1 1 246.314 0.627 20 30 BCEDMO C#CC[N@H+]1CCCC[C@@H](NC(=O)c2ccon2)C1 ZINC001034114044 712041110 /nfs/dbraw/zinc/04/11/10/712041110.db2.gz MBMOZTWAOZSAJF-LLVKDONJSA-N 1 1 247.298 0.892 20 30 BCEDMO C#CC[N@@H+]1CCCC[C@@H](NC(=O)c2ccon2)C1 ZINC001034114044 712041111 /nfs/dbraw/zinc/04/11/11/712041111.db2.gz MBMOZTWAOZSAJF-LLVKDONJSA-N 1 1 247.298 0.892 20 30 BCEDMO C=CC[NH2+][C@H]1CC[C@H](NC(=O)c2ncn[nH]2)CC1 ZINC001034756897 712086720 /nfs/dbraw/zinc/08/67/20/712086720.db2.gz FIYVHQNKMQLLKE-MGCOHNPYSA-N 1 1 249.318 0.621 20 30 BCEDMO C=CC[NH2+][C@H]1CC[C@H](NC(=O)c2nc[nH]n2)CC1 ZINC001034756897 712086722 /nfs/dbraw/zinc/08/67/22/712086722.db2.gz FIYVHQNKMQLLKE-MGCOHNPYSA-N 1 1 249.318 0.621 20 30 BCEDMO C#CC[N@@H+]1CCC2(C1)CCN(C(C)=O)CC2 ZINC001035141429 712115588 /nfs/dbraw/zinc/11/55/88/712115588.db2.gz DDPAODYAZLLMQI-UHFFFAOYSA-N 1 1 220.316 0.954 20 30 BCEDMO C#CCONC(=O)C12CCC[NH+](CCC1)C2 ZINC000705903358 712138785 /nfs/dbraw/zinc/13/87/85/712138785.db2.gz SRLODTYIHLCPBC-UHFFFAOYSA-N 1 1 222.288 0.543 20 30 BCEDMO CC(C)(O)[C@@H]1CCC[N@H+]1CC(=O)NCCC#N ZINC000707169392 712166480 /nfs/dbraw/zinc/16/64/80/712166480.db2.gz PZKWGJFKOYDILY-JTQLQIEISA-N 1 1 239.319 0.252 20 30 BCEDMO C#CC1(O)CC[NH+](Cc2cnc(C)cn2)CC1 ZINC000708089660 712181153 /nfs/dbraw/zinc/18/11/53/712181153.db2.gz SPBOTQYXIJPIOO-UHFFFAOYSA-N 1 1 231.299 0.745 20 30 BCEDMO N#CCCC[N@@H+]1CCC[C@@H](CO)[C@H]1CO ZINC000709788028 712226780 /nfs/dbraw/zinc/22/67/80/712226780.db2.gz ZATIXKQZXQBOGJ-WDEREUQCSA-N 1 1 212.293 0.355 20 30 BCEDMO C=C[C@@H](NC[C@@H]1CC[N@@H+]1CC)C(=O)OC ZINC000710308991 712251028 /nfs/dbraw/zinc/25/10/28/712251028.db2.gz HPLSZTDVQXYUEA-VHSXEESVSA-N 1 1 212.293 0.398 20 30 BCEDMO C#CC[N@@H+](C)CCCN[C@@H]1CCC1(OC)OC ZINC000710956407 712267663 /nfs/dbraw/zinc/26/76/63/712267663.db2.gz VJEQVTJCDCXTJI-GFCCVEGCSA-N 1 1 240.347 0.683 20 30 BCEDMO C#CC[N@H+](C)CCCN[C@@H]1CCC1(OC)OC ZINC000710956407 712267665 /nfs/dbraw/zinc/26/76/65/712267665.db2.gz VJEQVTJCDCXTJI-GFCCVEGCSA-N 1 1 240.347 0.683 20 30 BCEDMO C#CC[C@H](COC)NC(=O)NC[C@@H]1CC[N@H+]1C ZINC000923487901 712334674 /nfs/dbraw/zinc/33/46/74/712334674.db2.gz IQNXVRKSLZTWBO-MNOVXSKESA-N 1 1 239.319 0.028 20 30 BCEDMO C#CCC[N@H+]1C[C@@H](C)[C@H](NC(=O)CC)C1 ZINC001079327217 712347017 /nfs/dbraw/zinc/34/70/17/712347017.db2.gz JKNQVHLZATWKFE-GHMZBOCLSA-N 1 1 208.305 0.856 20 30 BCEDMO C#CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)[C@@H]2CCOC2)C1 ZINC001079470693 712348984 /nfs/dbraw/zinc/34/89/84/712348984.db2.gz YJLQFCNYSUZGCZ-IJLUTSLNSA-N 1 1 236.315 0.093 20 30 BCEDMO C=CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2cccnn2)C1 ZINC001080655918 712353692 /nfs/dbraw/zinc/35/36/92/712353692.db2.gz JCRRAMAMMRUSHU-ZYHUDNBSSA-N 1 1 246.314 0.713 20 30 BCEDMO C#CCCC[NH2+]C[C@@H](O)CN1CCCC1 ZINC000229833368 712354909 /nfs/dbraw/zinc/35/49/09/712354909.db2.gz LCSZFVVBPSPTCF-GFCCVEGCSA-N 1 1 210.321 0.446 20 30 BCEDMO COCCN(C)[NH+]=Cc1c(Cl)nc(N)n1C ZINC000378864060 712364570 /nfs/dbraw/zinc/36/45/70/712364570.db2.gz WTUNCFFGTVTRAR-UHFFFAOYSA-N 1 1 245.714 0.398 20 30 BCEDMO CO[C@H](C)C[N@@H+](C)CCO[C@@H](C)C#N ZINC000379508466 712386784 /nfs/dbraw/zinc/38/67/84/712386784.db2.gz ORXJOSULDCLVMH-VHSXEESVSA-N 1 1 200.282 0.882 20 30 BCEDMO C#CCNC(=O)C[N@@H+]1CCC[C@H](CSC)C1 ZINC000390209101 712388639 /nfs/dbraw/zinc/38/86/39/712388639.db2.gz UGBKUUJGMZYABD-NSHDSACASA-N 1 1 240.372 0.811 20 30 BCEDMO C#CC[N@H+]1CCC[C@H]1C(=O)N1CC(C)(C#N)C1 ZINC000796427198 712424845 /nfs/dbraw/zinc/42/48/45/712424845.db2.gz ZJRYARFVHVWTKL-NSHDSACASA-N 1 1 231.299 0.456 20 30 BCEDMO C#CC[N@@H+]1CCC[C@H]1C(=O)N1CC(C)(C#N)C1 ZINC000796427198 712424847 /nfs/dbraw/zinc/42/48/47/712424847.db2.gz ZJRYARFVHVWTKL-NSHDSACASA-N 1 1 231.299 0.456 20 30 BCEDMO CC[N@H+]1CC[C@H]1CNc1cncc(C#N)n1 ZINC000712582925 712434155 /nfs/dbraw/zinc/43/41/55/712434155.db2.gz RWCHFALUWDSIJE-JTQLQIEISA-N 1 1 217.276 0.854 20 30 BCEDMO C[N@H+]1CC[C@H]1CNc1cc(C#N)cnn1 ZINC000712591795 712435217 /nfs/dbraw/zinc/43/52/17/712435217.db2.gz NATWKDVEPJSXLU-VIFPVBQESA-N 1 1 203.249 0.464 20 30 BCEDMO C[N@H+]1CC[C@@H]1CNc1ccc(C#N)nn1 ZINC000712590302 712435488 /nfs/dbraw/zinc/43/54/88/712435488.db2.gz CPVGNBNLLGZOGN-SECBINFHSA-N 1 1 203.249 0.464 20 30 BCEDMO CC[N@H+]1CC[C@H]1CNc1ccnc(C#N)c1 ZINC000712565584 712446255 /nfs/dbraw/zinc/44/62/55/712446255.db2.gz RBEGUKZZTAKRFC-LBPRGKRZSA-N 1 1 216.288 0.881 20 30 BCEDMO C[N@@H+]1CC[C@@H]1CNc1nccnc1C#N ZINC000712571010 712447582 /nfs/dbraw/zinc/44/75/82/712447582.db2.gz UJLVUGRADWGWNR-MRVPVSSYSA-N 1 1 203.249 0.464 20 30 BCEDMO C[N@H+]1CC[C@@H]1CNc1nccnc1C#N ZINC000712571010 712447584 /nfs/dbraw/zinc/44/75/84/712447584.db2.gz UJLVUGRADWGWNR-MRVPVSSYSA-N 1 1 203.249 0.464 20 30 BCEDMO C#CC[N@H+](C)CCCNCc1cn(CCC)nn1 ZINC000714508895 712493143 /nfs/dbraw/zinc/49/31/43/712493143.db2.gz PVAXHVPXZHXIGC-UHFFFAOYSA-N 1 1 249.362 0.733 20 30 BCEDMO C#CCNC(=O)Cn1cc(C)[nH+]c1CC ZINC000715092685 712508152 /nfs/dbraw/zinc/50/81/52/712508152.db2.gz VPQLORHYQXSGLJ-UHFFFAOYSA-N 1 1 205.261 0.503 20 30 BCEDMO C=CC[C@H](C)[N@@H+]1CCO[C@H](C(=O)OC)C1 ZINC000715742618 712531402 /nfs/dbraw/zinc/53/14/02/712531402.db2.gz ZAKLVFWDFPKVCQ-UWVGGRQHSA-N 1 1 213.277 0.825 20 30 BCEDMO N#CCC[NH2+][C@H]1CC(=O)N(CC2CC2)C1 ZINC000716779625 712573149 /nfs/dbraw/zinc/57/31/49/712573149.db2.gz DETOQKWZGQTDCG-JTQLQIEISA-N 1 1 207.277 0.501 20 30 BCEDMO C#CC[C@H](COC)[NH2+]Cc1ncnn1C(C)C ZINC000716827276 712576745 /nfs/dbraw/zinc/57/67/45/712576745.db2.gz FHXVQRNNXZIRLO-LLVKDONJSA-N 1 1 236.319 0.987 20 30 BCEDMO C#Cc1ccc(C[N@@H+]2CCCNC(=O)C2)cc1 ZINC000809552656 712584542 /nfs/dbraw/zinc/58/45/42/712584542.db2.gz QDFUVBZNQDJWCQ-UHFFFAOYSA-N 1 1 228.295 0.990 20 30 BCEDMO C#Cc1ccc(C[N@H+]2CCCNC(=O)C2)cc1 ZINC000809552656 712584544 /nfs/dbraw/zinc/58/45/44/712584544.db2.gz QDFUVBZNQDJWCQ-UHFFFAOYSA-N 1 1 228.295 0.990 20 30 BCEDMO C#CC[N@@H+]1CCC[C@H](Nc2ccc(C#N)nn2)C1 ZINC000884611842 712647835 /nfs/dbraw/zinc/64/78/35/712647835.db2.gz WJAKZNJUVPTFFJ-LBPRGKRZSA-N 1 1 241.298 0.858 20 30 BCEDMO C#CC[N@H+]1CCC[C@H](Nc2ccc(C#N)nn2)C1 ZINC000884611842 712647836 /nfs/dbraw/zinc/64/78/36/712647836.db2.gz WJAKZNJUVPTFFJ-LBPRGKRZSA-N 1 1 241.298 0.858 20 30 BCEDMO C#CC[C@H](CO)[NH2+]Cc1nccn1C(C)C ZINC000717731442 712668116 /nfs/dbraw/zinc/66/81/16/712668116.db2.gz CISOFKDQIATVSH-LLVKDONJSA-N 1 1 221.304 0.938 20 30 BCEDMO C#CC[C@H](CO)[NH2+]Cc1nnc(C)s1 ZINC000717764864 712674092 /nfs/dbraw/zinc/67/40/92/712674092.db2.gz NAIHMQQHTFYKRB-MRVPVSSYSA-N 1 1 211.290 0.320 20 30 BCEDMO C#CC[C@@H](CO)Nc1cc(C)[nH+]c(C)n1 ZINC000717783034 712675539 /nfs/dbraw/zinc/67/55/39/712675539.db2.gz HRWJSRRWQRNQQX-JTQLQIEISA-N 1 1 205.261 0.890 20 30 BCEDMO C#CC[C@@H](CO)[NH2+]Cc1nnc(CC)s1 ZINC000717783586 712676087 /nfs/dbraw/zinc/67/60/87/712676087.db2.gz YPBWLTBGLWJVLT-QMMMGPOBSA-N 1 1 225.317 0.574 20 30 BCEDMO C#CC[C@@H](CO)[NH2+]Cc1ncc(C)s1 ZINC000717828510 712681790 /nfs/dbraw/zinc/68/17/90/712681790.db2.gz HPYNQGORKMPONB-VIFPVBQESA-N 1 1 210.302 0.925 20 30 BCEDMO N#C[C@H]1CCC[N@H+](CC2(O)CCOCC2)C1 ZINC000932151928 712715481 /nfs/dbraw/zinc/71/54/81/712715481.db2.gz LFNAKJPVOCOTAB-LLVKDONJSA-N 1 1 224.304 0.763 20 30 BCEDMO C[N@H+]1CC[C@@H]1CNC(=O)Nc1ccnc(C#N)c1 ZINC000932158549 712716837 /nfs/dbraw/zinc/71/68/37/712716837.db2.gz KUKYPKMGKIMDQI-LLVKDONJSA-N 1 1 245.286 0.779 20 30 BCEDMO N#C[C@H]1CCC[N@@H+](C[C@H](O)Cn2cccn2)C1 ZINC000932159334 712716879 /nfs/dbraw/zinc/71/68/79/712716879.db2.gz YJSKFGGMZQUWAC-NEPJUHHUSA-N 1 1 234.303 0.480 20 30 BCEDMO N#C[C@H]1CCC[N@H+](C[C@H](O)Cn2cccn2)C1 ZINC000932159334 712716880 /nfs/dbraw/zinc/71/68/80/712716880.db2.gz YJSKFGGMZQUWAC-NEPJUHHUSA-N 1 1 234.303 0.480 20 30 BCEDMO C[C@H]1[C@H](Nc2cc(C#N)ncn2)CC[N@H+]1C ZINC000719603780 712815989 /nfs/dbraw/zinc/81/59/89/712815989.db2.gz SUBNFBPELZMXBY-WCBMZHEXSA-N 1 1 217.276 0.853 20 30 BCEDMO C[C@@H]1[C@@H](Nc2ccncc2C#N)CC[N@H+]1C ZINC000719774525 712824142 /nfs/dbraw/zinc/82/41/42/712824142.db2.gz QVMCNJZOGHGVKY-KOLCDFICSA-N 1 1 216.288 0.880 20 30 BCEDMO CC#CC[C@@H](CO)[NH2+]Cc1cc(C)on1 ZINC000720412286 712840917 /nfs/dbraw/zinc/84/09/17/712840917.db2.gz KNNBALWEZLTUBK-JTQLQIEISA-N 1 1 208.261 0.847 20 30 BCEDMO C#CC[N@@H+](C)CCCNC(=O)c1nocc1C ZINC000720482728 712847029 /nfs/dbraw/zinc/84/70/29/712847029.db2.gz HASFKZYKAITZPK-UHFFFAOYSA-N 1 1 235.287 0.668 20 30 BCEDMO C=CC[NH+]1CCN(c2nccc(OC)n2)CC1 ZINC000064248348 721863635 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349635071 /nfs/dbraw/zinc/63/50/71/349635071.db2.gz BQCSJTSESMXZRT-QWHCGFSZSA-N 1 1 237.347 0.943 20 30 BCEDMO C[N@@H+](CC(=O)N1CCO[C@H](C#N)C1)C1CCC1 ZINC000600816581 398313411 /nfs/dbraw/zinc/31/34/11/398313411.db2.gz DWMXOWMGQHEYCA-LLVKDONJSA-N 1 1 237.303 0.222 20 30 BCEDMO C[C@@H](CCC#N)C[N@H+]1C[C@H](O)C[C@H]1CO ZINC000602618742 349639966 /nfs/dbraw/zinc/63/99/66/349639966.db2.gz DZMOJLLHHAHVBB-GARJFASQSA-N 1 1 212.293 0.354 20 30 BCEDMO CCN(C)C(=O)[C@@H](C)[NH2+]Cc1cccc(C#N)n1 ZINC000602648241 349658231 /nfs/dbraw/zinc/65/82/31/349658231.db2.gz VTCVXNUQMFBBDO-SNVBAGLBSA-N 1 1 246.314 0.910 20 30 BCEDMO C[C@H](CCC#N)C[N@H+]1CCOC[C@@H](O)C1 ZINC000602681861 349674419 /nfs/dbraw/zinc/67/44/19/349674419.db2.gz XGHRDIHTCCYJJG-MNOVXSKESA-N 1 1 212.293 0.619 20 30 BCEDMO C[C@H](CCC#N)C[N@@H+](C)CCOCCO ZINC000602659474 349680342 /nfs/dbraw/zinc/68/03/42/349680342.db2.gz QRIIZCQVFFXBPJ-LLVKDONJSA-N 1 1 214.309 0.867 20 30 BCEDMO CO[C@@H]1COC[C@H]1[NH2+]Cc1cccc(C#N)n1 ZINC000602694660 349691767 /nfs/dbraw/zinc/69/17/67/349691767.db2.gz APTFVLDRVHPRDC-VXGBXAGGSA-N 1 1 233.271 0.457 20 30 BCEDMO C[C@@H](C(=O)N(C)CCC#N)[N@H+]1C[C@@H](C)[C@H](O)C1 ZINC000351813725 136254676 /nfs/dbraw/zinc/25/46/76/136254676.db2.gz RPTKXLIOBMQSES-OUAUKWLOSA-N 1 1 239.319 0.060 20 30 BCEDMO C[C@@H](CCC#N)[N@@H+](C)[C@H]1CCN(C)C1=O ZINC000518193167 259338689 /nfs/dbraw/zinc/33/86/89/259338689.db2.gz VXLBZTMKDUJGPX-UWVGGRQHSA-N 1 1 209.293 0.841 20 30 BCEDMO N#CCC1(C[N@@H+]2C[C@@H](O)C[C@H]2CO)CC1 ZINC000602798579 349739931 /nfs/dbraw/zinc/73/99/31/349739931.db2.gz LMSBGKFAQVQCGZ-UWVGGRQHSA-N 1 1 210.277 0.108 20 30 BCEDMO COCCN(CCC#N)CCc1c[nH+]cn1C ZINC000602778674 349745132 /nfs/dbraw/zinc/74/51/32/349745132.db2.gz NARJILNKOFDHPM-UHFFFAOYSA-N 1 1 236.319 0.825 20 30 BCEDMO C[C@H](C#N)C[N@H+](C)C[C@@H](O)C[C@@](C)(O)C1CC1 ZINC000602773306 349727667 /nfs/dbraw/zinc/72/76/67/349727667.db2.gz ZZVUIMNQGDOZIQ-KGYLQXTDSA-N 1 1 240.347 0.990 20 30 BCEDMO C[C@H](C#N)C[N@@H+](C)C[C@@H](O)C[C@@](C)(O)C1CC1 ZINC000602773306 349727668 /nfs/dbraw/zinc/72/76/68/349727668.db2.gz ZZVUIMNQGDOZIQ-KGYLQXTDSA-N 1 1 240.347 0.990 20 30 BCEDMO Cn1c[nH+]cc1CCN1CCO[C@@H](C#N)C1 ZINC000602774952 349728112 /nfs/dbraw/zinc/72/81/12/349728112.db2.gz HFNGLEVUZXOAQJ-NSHDSACASA-N 1 1 220.276 0.187 20 30 BCEDMO COCC[N@H+](CC1(CC#N)CC1)[C@H](C)C(N)=O ZINC000602776643 349729108 /nfs/dbraw/zinc/72/91/08/349729108.db2.gz WANAEFFONIAJAB-SNVBAGLBSA-N 1 1 239.319 0.502 20 30 BCEDMO COCC[N@@H+](CC1(CC#N)CC1)[C@H](C)C(N)=O ZINC000602776643 349729114 /nfs/dbraw/zinc/72/91/14/349729114.db2.gz WANAEFFONIAJAB-SNVBAGLBSA-N 1 1 239.319 0.502 20 30 BCEDMO COCC[N@H+](CC1(CC#N)CC1)[C@@H](C)C(N)=O ZINC000602776641 349729625 /nfs/dbraw/zinc/72/96/25/349729625.db2.gz WANAEFFONIAJAB-JTQLQIEISA-N 1 1 239.319 0.502 20 30 BCEDMO COCC[N@@H+](CC1(CC#N)CC1)[C@@H](C)C(N)=O ZINC000602776641 349729627 /nfs/dbraw/zinc/72/96/27/349729627.db2.gz WANAEFFONIAJAB-JTQLQIEISA-N 1 1 239.319 0.502 20 30 BCEDMO C[C@H](O)C[N@@H+](CC1(CC#N)CC1)[C@@H](C)CO ZINC000602819165 349759410 /nfs/dbraw/zinc/75/94/10/349759410.db2.gz ZIMDFJVCXCZGKB-QWRGUYRKSA-N 1 1 226.320 0.744 20 30 BCEDMO CC#CCN1CCO[C@@H]2CC[N@H+](CC)C[C@@H]21 ZINC000335904404 136260425 /nfs/dbraw/zinc/26/04/25/136260425.db2.gz RXNVHXWTOLPTOY-QWHCGFSZSA-N 1 1 222.332 0.805 20 30 BCEDMO C=CCNC(=O)C[N@@H+](C[C@H]1CCOC1)C1CC1 ZINC000046092709 343020885 /nfs/dbraw/zinc/02/08/85/343020885.db2.gz CHZFUAIQKXYFKI-LLVKDONJSA-N 1 1 238.331 0.790 20 30 BCEDMO N#Cc1c[nH]c(C(=O)N2CC[NH+](C3CC3)CC2)c1 ZINC000175459623 343011861 /nfs/dbraw/zinc/01/18/61/343011861.db2.gz AKFDXXWEESNVSJ-UHFFFAOYSA-N 1 1 244.298 0.807 20 30 BCEDMO Cn1c[nH+]cc1CCN1CC[C@@](F)(C#N)C1 ZINC000602817171 349758589 /nfs/dbraw/zinc/75/85/89/349758589.db2.gz TXJOWYDHNTZDEC-LLVKDONJSA-N 1 1 222.267 0.900 20 30 BCEDMO C[C@@H]1C[NH+](Cc2cnn(C)c2)C[C@@H](C)N1CC#N ZINC000602860969 349772686 /nfs/dbraw/zinc/77/26/86/349772686.db2.gz JXQNCVVNAZEUNC-VXGBXAGGSA-N 1 1 247.346 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/nfs/dbraw/zinc/84/87/19/344848719.db2.gz QTEXGDATSKTRDA-LLVKDONJSA-N 1 1 219.292 0.904 20 30 BCEDMO N#CCC[N@H+]1CCC[C@@H](Cn2ccnn2)C1 ZINC000119419191 344848721 /nfs/dbraw/zinc/84/87/21/344848721.db2.gz QTEXGDATSKTRDA-LLVKDONJSA-N 1 1 219.292 0.904 20 30 BCEDMO C#C[C@@H](C)NC(=O)N[C@H](C)C1=CC[N@@H+](C)CC1 ZINC000274787748 166208721 /nfs/dbraw/zinc/20/87/21/166208721.db2.gz KTPPDXALUHXKTM-GHMZBOCLSA-N 1 1 235.331 0.958 20 30 BCEDMO C#C[C@@H](C)NC(=O)NCCn1cc[nH+]c1C ZINC000274806830 166209451 /nfs/dbraw/zinc/20/94/51/166209451.db2.gz OALYDYMHIYETFO-SECBINFHSA-N 1 1 220.276 0.512 20 30 BCEDMO C=CC[N@@H+](C)CC(=O)N(CCC#N)CCC#N ZINC000121523450 344928053 /nfs/dbraw/zinc/92/80/53/344928053.db2.gz VOPFEHMBOUZZOM-UHFFFAOYSA-N 1 1 234.303 0.760 20 30 BCEDMO C=CC[N@H+](C)CC(=O)N(CCC#N)CCC#N ZINC000121523450 344928055 /nfs/dbraw/zinc/92/80/55/344928055.db2.gz VOPFEHMBOUZZOM-UHFFFAOYSA-N 1 1 234.303 0.760 20 30 BCEDMO C[N@@H+](CCCO)CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000305979333 344945283 /nfs/dbraw/zinc/94/52/83/344945283.db2.gz KQIKTPGHTWOACC-LBPRGKRZSA-N 1 1 239.319 0.109 20 30 BCEDMO CC#CCC[NH+]1CCN(CC(=O)NC2CC2)CC1 ZINC000155028052 345064254 /nfs/dbraw/zinc/06/42/54/345064254.db2.gz HJXZJJFXGUUUJX-UHFFFAOYSA-N 1 1 249.358 0.296 20 30 BCEDMO C[C@@H](C#N)NC(=O)C[N@@H+](C)[C@@H]1CCSC1 ZINC000155061970 345065357 /nfs/dbraw/zinc/06/53/57/345065357.db2.gz MADGDFIRVSOEAP-DTWKUNHWSA-N 1 1 227.333 0.452 20 30 BCEDMO COC[C@H](O)C[N@H+](C)CC(C)(C)C#N ZINC000359731449 345097583 /nfs/dbraw/zinc/09/75/83/345097583.db2.gz SLDNYTWJOVGWLY-SECBINFHSA-N 1 1 200.282 0.475 20 30 BCEDMO COC[C@H](O)C[N@@H+](C)CC(C)(C)C#N ZINC000359731449 345097586 /nfs/dbraw/zinc/09/75/86/345097586.db2.gz SLDNYTWJOVGWLY-SECBINFHSA-N 1 1 200.282 0.475 20 30 BCEDMO C[C@H](NC(=O)CC#N)C1=CC[N@@H+](C)CC1 ZINC000408324346 345156803 /nfs/dbraw/zinc/15/68/03/345156803.db2.gz LALJUTIWJODUGG-VIFPVBQESA-N 1 1 207.277 0.667 20 30 BCEDMO C[C@@H](O)C[C@H]1COCC[N@@H+]1CCCC#N ZINC000157225300 345250358 /nfs/dbraw/zinc/25/03/58/345250358.db2.gz WJJPWVSNRAWOHQ-MNOVXSKESA-N 1 1 212.293 0.762 20 30 BCEDMO C[C@@H](O)C[C@H]1COCC[N@H+]1CCCC#N ZINC000157225300 345250361 /nfs/dbraw/zinc/25/03/61/345250361.db2.gz WJJPWVSNRAWOHQ-MNOVXSKESA-N 1 1 212.293 0.762 20 30 BCEDMO C=C1CCN(C(=O)[C@@H]2CSC[NH2+]2)CC1 ZINC000307249671 345311850 /nfs/dbraw/zinc/31/18/50/345311850.db2.gz KCRSUCUONVNSPH-VIFPVBQESA-N 1 1 212.318 0.828 20 30 BCEDMO C#CCNC(=O)[C@H](C)[N@H+]1CC[C@@H](C)[C@@H]1C ZINC000248328384 345361376 /nfs/dbraw/zinc/36/13/76/345361376.db2.gz CTABDBUOPOGCAI-VWYCJHECSA-N 1 1 208.305 0.855 20 30 BCEDMO C#CCNC(=O)N1CC[C@H](C[N@@H+](C)CC2CC2)C1 ZINC000080626365 345369847 /nfs/dbraw/zinc/36/98/47/345369847.db2.gz YXFHTRXQOXVMFZ-CYBMUJFWSA-N 1 1 249.358 0.993 20 30 BCEDMO C=CCN(CC=C)C(=O)C[N@H+](C)CC[C@@H](C)O ZINC000135406670 345440518 /nfs/dbraw/zinc/44/05/18/345440518.db2.gz DNKWAFUHCYGAGE-GFCCVEGCSA-N 1 1 240.347 0.890 20 30 BCEDMO C#CCNC(=O)[C@H]1C[C@@H]2CCCC[N@H+]2C1 ZINC000080655485 345395360 /nfs/dbraw/zinc/39/53/60/345395360.db2.gz WHWWBFKYQCOSJT-QWRGUYRKSA-N 1 1 206.289 0.610 20 30 BCEDMO C=CCCC[N@@H+]1CC[C@H](S(=O)(=O)NCC)C1 ZINC000092843206 345644913 /nfs/dbraw/zinc/64/49/13/345644913.db2.gz KOOCTXKGROZMMU-NSHDSACASA-N 1 1 246.376 0.966 20 30 BCEDMO C#CC[N@H+]1C[C@H](C(=O)NCCOC)CC[C@H]1C ZINC000144309560 345708690 /nfs/dbraw/zinc/70/86/90/345708690.db2.gz IDFGQAPZAZMZOQ-VXGBXAGGSA-N 1 1 238.331 0.483 20 30 BCEDMO COCC#CC[N@H+]1CCCC[C@H]1CNC(C)=O ZINC000626158218 345899779 /nfs/dbraw/zinc/89/97/79/345899779.db2.gz MCRRFCQDXNVMQC-ZDUSSCGKSA-N 1 1 238.331 0.627 20 30 BCEDMO C[N@@H+]1CCO[C@@H](CSCCOCCC#N)C1 ZINC000400995505 346028017 /nfs/dbraw/zinc/02/80/17/346028017.db2.gz IKTRFQQBZTVGLL-LLVKDONJSA-N 1 1 244.360 0.980 20 30 BCEDMO C[N@H+]1CCO[C@@H](CSCCOCCC#N)C1 ZINC000400995505 346028019 /nfs/dbraw/zinc/02/80/19/346028019.db2.gz IKTRFQQBZTVGLL-LLVKDONJSA-N 1 1 244.360 0.980 20 30 BCEDMO C=CCN(CCOC)C(=O)C[C@H]1CC[N@@H+](C)C1 ZINC000635848045 346089397 /nfs/dbraw/zinc/08/93/97/346089397.db2.gz IKSWNYOPJGLBLH-GFCCVEGCSA-N 1 1 240.347 0.989 20 30 BCEDMO O=C(NCC#CCO)[C@H]1CC[N@H+]1C1CCCC1 ZINC000635900611 346106568 /nfs/dbraw/zinc/10/65/68/346106568.db2.gz OHXSTAOZBVMZOU-GFCCVEGCSA-N 1 1 236.315 0.115 20 30 BCEDMO CC#CCN(C)C(=O)[C@@H]1CCCC[N@H+]1C ZINC000635969268 346127580 /nfs/dbraw/zinc/12/75/80/346127580.db2.gz BNXBYFCWOWYLFC-NSHDSACASA-N 1 1 208.305 0.952 20 30 BCEDMO CC#CCN(C)C(=O)C[C@H]1CC[N@@H+](C)C1 ZINC000635970229 346127806 /nfs/dbraw/zinc/12/78/06/346127806.db2.gz KWZLSCLYAKVFLV-LLVKDONJSA-N 1 1 208.305 0.810 20 30 BCEDMO CCOC(=O)C[C@@H](O)C[N@H+](CC)C[C@H](C)C#N ZINC000166980850 346174709 /nfs/dbraw/zinc/17/47/09/346174709.db2.gz TUSUILVXQZLYEY-GHMZBOCLSA-N 1 1 242.319 0.782 20 30 BCEDMO CCOC(=O)C[C@@H](O)C[N@@H+](CC)C[C@H](C)C#N ZINC000166980850 346174711 /nfs/dbraw/zinc/17/47/11/346174711.db2.gz TUSUILVXQZLYEY-GHMZBOCLSA-N 1 1 242.319 0.782 20 30 BCEDMO C=CCNC(=O)C[NH2+]Cc1oc(C)nc1C ZINC000628232503 346185147 /nfs/dbraw/zinc/18/51/47/346185147.db2.gz AJEUIMNBZKYFPF-UHFFFAOYSA-N 1 1 223.276 0.683 20 30 BCEDMO CC#CC[C@H](CO)NC(=O)C[C@H]1CC[N@@H+](C)C1 ZINC000636112121 346323558 /nfs/dbraw/zinc/32/35/58/346323558.db2.gz OTYQFVDNDUQYFS-VXGBXAGGSA-N 1 1 238.331 0.219 20 30 BCEDMO CC#CC[C@@H](CO)[NH2+]Cc1nc(C)c(C)[nH]1 ZINC000641767868 362702470 /nfs/dbraw/zinc/70/24/70/362702470.db2.gz RTAXZTGPDSVMSS-NSHDSACASA-N 1 1 221.304 0.890 20 30 BCEDMO CC#CC[C@H](CO)[NH2+]Cc1ncnn1C(C)C ZINC000641768138 362705276 /nfs/dbraw/zinc/70/52/76/362705276.db2.gz XDJWTNJWKVGFAO-LLVKDONJSA-N 1 1 236.319 0.723 20 30 BCEDMO CC#CC[C@@H](CO)[NH2+]Cc1cc2n(n1)CCC2 ZINC000641768075 362705680 /nfs/dbraw/zinc/70/56/80/362705680.db2.gz VRTNCFRWXRTNIU-NSHDSACASA-N 1 1 233.315 0.693 20 30 BCEDMO C[N@@H+](CCNC(=O)[C@]1(O)CCSC1)C1CC1 ZINC000328963949 537975586 /nfs/dbraw/zinc/97/55/86/537975586.db2.gz LPMTXGGTKIGEDF-NSHDSACASA-N 1 1 244.360 0.905 20 30 BCEDMO C=CCCn1cc(C[NH2+][C@@H](C)COC)nn1 ZINC000641790494 362725019 /nfs/dbraw/zinc/72/50/19/362725019.db2.gz XDKGYBZICIQBFH-JTQLQIEISA-N 1 1 224.308 0.979 20 30 BCEDMO C[N@H+]1CC[C@@H](CNc2cncc(C#N)n2)C1 ZINC000401205961 346449464 /nfs/dbraw/zinc/44/94/64/346449464.db2.gz CMVMNGZHWCDKDS-VIFPVBQESA-N 1 1 217.276 0.712 20 30 BCEDMO C=CCNC(=O)[C@@H](C)[N@H+]1CCC[C@H](OC)C1 ZINC000170819748 346455184 /nfs/dbraw/zinc/45/51/84/346455184.db2.gz ABQZRHGQQULWKO-MNOVXSKESA-N 1 1 226.320 0.788 20 30 BCEDMO C[C@@H]1CN(c2cncc(C#N)n2)C[C@H](C)[N@@H+]1C ZINC000401237644 346501715 /nfs/dbraw/zinc/50/17/15/346501715.db2.gz SLRHLQHRVRLWFE-AOOOYVTPSA-N 1 1 231.303 0.877 20 30 BCEDMO C[N@H+]1CC[C@@H]2CN(c3cncc(C#N)n3)C[C@@H]2C1 ZINC000401308073 346574093 /nfs/dbraw/zinc/57/40/93/346574093.db2.gz BPIPONCWOHEWRE-MNOVXSKESA-N 1 1 243.314 0.736 20 30 BCEDMO C=C[C@@H]1OCCC[C@H]1[NH2+]Cc1nnnn1C1CC1 ZINC000580157045 346574377 /nfs/dbraw/zinc/57/43/77/346574377.db2.gz HTJNSWUHUVWLJY-MNOVXSKESA-N 1 1 249.318 0.831 20 30 BCEDMO CO[C@@H]1COC[C@@H]1[NH2+]C[C@@H](C#N)CCC#N ZINC000580183510 346628580 /nfs/dbraw/zinc/62/85/80/346628580.db2.gz BQXJFOIXBCBNQO-OUAUKWLOSA-N 1 1 223.276 0.433 20 30 BCEDMO CCc1nc(C#N)cc(N2CC[NH+](C)CC2)n1 ZINC000308170467 346714624 /nfs/dbraw/zinc/71/46/24/346714624.db2.gz QZOKPJAFTVTJOP-UHFFFAOYSA-N 1 1 231.303 0.662 20 30 BCEDMO C[N@@H+](C[C@H](O)CN1CC[C@](F)(C#N)C1)C1CC1 ZINC000589261613 346682195 /nfs/dbraw/zinc/68/21/95/346682195.db2.gz CTYZDJFIJLKVRQ-RYUDHWBXSA-N 1 1 241.310 0.379 20 30 BCEDMO CCNC(=O)C[N@H+](C)[C@@H]1CC[C@@H](C#N)C1 ZINC000590154774 346782031 /nfs/dbraw/zinc/78/20/31/346782031.db2.gz XHRBAEGKDPQICW-NXEZZACHSA-N 1 1 209.293 0.747 20 30 BCEDMO CCNC(=O)C[N@@H+](C)[C@@H]1CC[C@@H](C#N)C1 ZINC000590154774 346782037 /nfs/dbraw/zinc/78/20/37/346782037.db2.gz XHRBAEGKDPQICW-NXEZZACHSA-N 1 1 209.293 0.747 20 30 BCEDMO C[C@H](CC#N)NS(=O)(=O)CC1([NH+](C)C)CC1 ZINC000601327584 347212196 /nfs/dbraw/zinc/21/21/96/347212196.db2.gz WYOWPNPKVNJOLM-SECBINFHSA-N 1 1 245.348 0.302 20 30 BCEDMO CN1CC[C@H]([N@H+]2CCC[C@@H](CC#N)C2)C1=O ZINC000397600235 347230300 /nfs/dbraw/zinc/23/03/00/347230300.db2.gz LQHASOFCEMALGT-QWRGUYRKSA-N 1 1 221.304 0.843 20 30 BCEDMO C=CCC[N@H+](C)CCC(=O)NC(=O)NC ZINC000276490989 166257576 /nfs/dbraw/zinc/25/75/76/166257576.db2.gz URYZJVMYOWXOMS-UHFFFAOYSA-N 1 1 213.281 0.340 20 30 BCEDMO C=CCNC(=O)NC[C@H]1C[N@H+]2CCC[C@H]2CO1 ZINC000368685361 347409749 /nfs/dbraw/zinc/40/97/49/347409749.db2.gz PARSXTDYBHDXKI-QWRGUYRKSA-N 1 1 239.319 0.335 20 30 BCEDMO C#CC[N@H+](C)C[C@H](O)COc1ccc(C#N)cc1 ZINC000192218572 347369714 /nfs/dbraw/zinc/36/97/14/347369714.db2.gz OTNGWKAWBNTUDR-ZDUSSCGKSA-N 1 1 244.294 0.863 20 30 BCEDMO CCC[N@H+]1CC[C@@H](CNc2ccnc(C#N)n2)C1 ZINC000590573945 347474297 /nfs/dbraw/zinc/47/42/97/347474297.db2.gz KOWQPHQVCBFLTR-NSHDSACASA-N 1 1 245.330 0.914 20 30 BCEDMO C=C[C@@H](O)C(=O)NC[C@@H]1CC[N@H+](C(C)(C)C)C1 ZINC000617002832 347574581 /nfs/dbraw/zinc/57/45/81/347574581.db2.gz OQIRWNPYGVBTKS-WDEREUQCSA-N 1 1 240.347 0.770 20 30 BCEDMO C=C(C)CN(C)C(=O)[C@@H]1C[N@H+]2CCN1CCC2 ZINC000364882334 347579851 /nfs/dbraw/zinc/57/98/51/347579851.db2.gz PLNAKEGHSFPQST-LBPRGKRZSA-N 1 1 237.347 0.411 20 30 BCEDMO C=CCC[N@H+]1CCC[C@@H](O)[C@H]1C(=O)OC ZINC000275568811 166265549 /nfs/dbraw/zinc/26/55/49/166265549.db2.gz OPILFINTABBUPT-ZJUUUORDSA-N 1 1 213.277 0.561 20 30 BCEDMO C=CCC[N@@H+]1CCC[C@@H](O)[C@H]1C(=O)OC ZINC000275568811 166265552 /nfs/dbraw/zinc/26/55/52/166265552.db2.gz OPILFINTABBUPT-ZJUUUORDSA-N 1 1 213.277 0.561 20 30 BCEDMO C[N@H+]1CC[C@H]2CCN(c3cncc(C#N)n3)[C@H]2C1 ZINC000591928348 347719724 /nfs/dbraw/zinc/71/97/24/347719724.db2.gz MLFOFSHHNWLMCC-JQWIXIFHSA-N 1 1 243.314 0.879 20 30 BCEDMO C[N@H+]1CC[C@@H]2CCN(c3cncc(C#N)n3)[C@H]2C1 ZINC000591928349 347719883 /nfs/dbraw/zinc/71/98/83/347719883.db2.gz MLFOFSHHNWLMCC-PWSUYJOCSA-N 1 1 243.314 0.879 20 30 BCEDMO C[C@H](Nc1cncc(C#N)n1)[C@H]1C[N@H+](C)CCO1 ZINC000591460870 347665606 /nfs/dbraw/zinc/66/56/06/347665606.db2.gz CYDURGFEEVQOHH-GXSJLCMTSA-N 1 1 247.302 0.479 20 30 BCEDMO C[C@H](Nc1cncc(C#N)n1)[C@H]1C[N@@H+](C)CCO1 ZINC000591460870 347665608 /nfs/dbraw/zinc/66/56/08/347665608.db2.gz CYDURGFEEVQOHH-GXSJLCMTSA-N 1 1 247.302 0.479 20 30 BCEDMO N#CCCNC[C@@H]1CCCC[N@@H+]1CCO ZINC000592431592 347778203 /nfs/dbraw/zinc/77/82/03/347778203.db2.gz LRDZTRXTTDKMPO-NSHDSACASA-N 1 1 211.309 0.336 20 30 BCEDMO N#CCC[NH2+]C[C@@H]1CCCCN1CCO ZINC000592431592 347778205 /nfs/dbraw/zinc/77/82/05/347778205.db2.gz LRDZTRXTTDKMPO-NSHDSACASA-N 1 1 211.309 0.336 20 30 BCEDMO CNC(=O)CCC[N@H+](C)Cc1ccncc1C#N ZINC000592088566 347730716 /nfs/dbraw/zinc/73/07/16/347730716.db2.gz ZGWJEIYJNLNTOL-UHFFFAOYSA-N 1 1 246.314 0.911 20 30 BCEDMO CNC(=O)CCC[N@@H+](C)Cc1ccncc1C#N ZINC000592088566 347730720 /nfs/dbraw/zinc/73/07/20/347730720.db2.gz ZGWJEIYJNLNTOL-UHFFFAOYSA-N 1 1 246.314 0.911 20 30 BCEDMO CC(C)NC(=O)CC[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592147517 347740989 /nfs/dbraw/zinc/74/09/89/347740989.db2.gz PKBUCYYDUKXLLQ-GFCCVEGCSA-N 1 1 239.319 0.252 20 30 BCEDMO N#CC[C@@]1(O)CC[N@@H+](CCCn2ccnc2)C1 ZINC000592150466 347741497 /nfs/dbraw/zinc/74/14/97/347741497.db2.gz CZAYINASXJIULT-GFCCVEGCSA-N 1 1 234.303 0.624 20 30 BCEDMO N#CC[C@]1(O)CC[N@@H+](CCCn2ccnc2)C1 ZINC000592150467 347741574 /nfs/dbraw/zinc/74/15/74/347741574.db2.gz CZAYINASXJIULT-LBPRGKRZSA-N 1 1 234.303 0.624 20 30 BCEDMO Cc1nn(C)c(C)c1C[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592150532 347741785 /nfs/dbraw/zinc/74/17/85/347741785.db2.gz GCPBURQMMBQDOT-ZDUSSCGKSA-N 1 1 248.330 0.887 20 30 BCEDMO C=CCC[C@@H](O)C[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592150729 347741796 /nfs/dbraw/zinc/74/17/96/347741796.db2.gz IBPAABVSFFYUBY-NEPJUHHUSA-N 1 1 224.304 0.664 20 30 BCEDMO N#CC[C@@]1(O)CC[N@@H+](CCn2cccn2)C1 ZINC000592150289 347742140 /nfs/dbraw/zinc/74/21/40/347742140.db2.gz DJXYOHXHVSBYOK-LLVKDONJSA-N 1 1 220.276 0.234 20 30 BCEDMO CC(C)(O)CC[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592151124 347742672 /nfs/dbraw/zinc/74/26/72/347742672.db2.gz MEMPKLRMBYHYSH-NSHDSACASA-N 1 1 212.293 0.498 20 30 BCEDMO N#CC[C@@]1(O)CC[N@H+](CCCCCO)C1 ZINC000592151103 347742711 /nfs/dbraw/zinc/74/27/11/347742711.db2.gz LYOLJPIUBIAISW-LLVKDONJSA-N 1 1 212.293 0.499 20 30 BCEDMO CSC[C@H](O)C[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592155213 347745538 /nfs/dbraw/zinc/74/55/38/347745538.db2.gz YSTBUWYSKZHRKS-ZJUUUORDSA-N 1 1 230.333 0.061 20 30 BCEDMO C=CCCC[N@@H+]1C[C@H](O)C[C@@H](C(=O)OC)C1 ZINC000592193485 347749180 /nfs/dbraw/zinc/74/91/80/347749180.db2.gz ANYVGSBIEFTMBD-GHMZBOCLSA-N 1 1 227.304 0.808 20 30 BCEDMO COC(=O)[C@@H]1C[C@@H](O)C[N@H+]([C@@H](C)CCC#N)C1 ZINC000592203931 347755700 /nfs/dbraw/zinc/75/57/00/347755700.db2.gz HZCBEZBXVDOKNJ-HBNTYKKESA-N 1 1 240.303 0.534 20 30 BCEDMO N#CC[C@@]1(O)CC[N@H+](Cc2cncs2)C1 ZINC000592521702 347794303 /nfs/dbraw/zinc/79/43/03/347794303.db2.gz BATOVIMTWPRIRL-SNVBAGLBSA-N 1 1 223.301 0.994 20 30 BCEDMO N#CC[C@@]1(O)CC[N@@H+](Cc2cncs2)C1 ZINC000592521702 347794306 /nfs/dbraw/zinc/79/43/06/347794306.db2.gz BATOVIMTWPRIRL-SNVBAGLBSA-N 1 1 223.301 0.994 20 30 BCEDMO 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239.319 0.468 20 30 BCEDMO CCN(C(=O)[C@@H]1C[N@@H+](CC)CCO1)[C@H](C)C#N ZINC000598360250 348944767 /nfs/dbraw/zinc/94/47/67/348944767.db2.gz SYQUNZXWARWERT-MNOVXSKESA-N 1 1 239.319 0.468 20 30 BCEDMO CCN(C(=O)[C@@H]1CCC[N@H+]1C)[C@H](C)C#N ZINC000598359877 348944857 /nfs/dbraw/zinc/94/48/57/348944857.db2.gz NLDZAKBIVQDSHW-ZJUUUORDSA-N 1 1 209.293 0.841 20 30 BCEDMO C=C[C@](C)(O)CC(=O)N[C@@H]1CC[N@@H+](C)[C@H](C)C1 ZINC000354633261 348919154 /nfs/dbraw/zinc/91/91/54/348919154.db2.gz FZXNWMSFLQSKIB-WZRBSPASSA-N 1 1 240.347 0.912 20 30 BCEDMO CC(C)(C#N)C[C@@H](O)C[N@H+]1C[C@@H](F)C[C@H]1CO ZINC000598620014 349001845 /nfs/dbraw/zinc/00/18/45/349001845.db2.gz UVUSPXXNSIAOIQ-GARJFASQSA-N 1 1 244.310 0.692 20 30 BCEDMO C[C@@H]1C[C@H](O)C[N@H+]1C[C@@H](O)CC(C)(C)C#N ZINC000598598652 348991842 /nfs/dbraw/zinc/99/18/42/348991842.db2.gz HNYMGSPZNUCFIX-VWYCJHECSA-N 1 1 226.320 0.742 20 30 BCEDMO C[C@@H]1C[N@@H+](C[C@@H](O)CC(C)(C)C#N)C[C@H]1O ZINC000598599495 348992568 /nfs/dbraw/zinc/99/25/68/348992568.db2.gz JJYFEWCUXZLHKX-OUAUKWLOSA-N 1 1 226.320 0.600 20 30 BCEDMO CC(C)(C#N)C[C@@H](O)C[N@@H+](CCO)CC1CC1 ZINC000598587968 348996065 /nfs/dbraw/zinc/99/60/65/348996065.db2.gz YDLPSCJFKMMAJA-GFCCVEGCSA-N 1 1 240.347 0.991 20 30 BCEDMO CC(C)(C#N)C[C@@H](O)C[N@H+]1CC[C@H](CO)C1 ZINC000598592172 348997300 /nfs/dbraw/zinc/99/73/00/348997300.db2.gz GSKPCFLSCCTIFQ-WDEREUQCSA-N 1 1 226.320 0.601 20 30 BCEDMO CC(C)(C#N)C[C@@H](O)C[N@H+]1CCNC(=O)CC1 ZINC000598591263 348997560 /nfs/dbraw/zinc/99/75/60/348997560.db2.gz XUKLDGSVZRTJBN-SNVBAGLBSA-N 1 1 239.319 0.109 20 30 BCEDMO CNS(=O)(=O)CC[N@@H+]1CCC[C@H](CC#N)C1 ZINC000598625176 349003499 /nfs/dbraw/zinc/00/34/99/349003499.db2.gz MKBLESPZAUXYDO-SNVBAGLBSA-N 1 1 245.348 0.161 20 30 BCEDMO CNS(=O)(=O)CC[N@H+]1CCC[C@H](CC#N)C1 ZINC000598625176 349003500 /nfs/dbraw/zinc/00/35/00/349003500.db2.gz MKBLESPZAUXYDO-SNVBAGLBSA-N 1 1 245.348 0.161 20 30 BCEDMO CC(C)(C#N)C[C@H](O)C[N@H+]1CC[C@@]2(O)C[C@H]2C1 ZINC000598628432 349004815 /nfs/dbraw/zinc/00/48/15/349004815.db2.gz UYDONXYQYCDNGN-GMXVVIOVSA-N 1 1 238.331 0.744 20 30 BCEDMO CC(C)(C#N)C[C@H](O)C[N@H+]1C[C@@H](F)C[C@H]1CO ZINC000598608596 349007107 /nfs/dbraw/zinc/00/71/07/349007107.db2.gz UVUSPXXNSIAOIQ-DCAQKATOSA-N 1 1 244.310 0.692 20 30 BCEDMO C[C@H]1CC[N@@H+](CCOCCC#N)C[C@H]1CO ZINC000598645500 349009095 /nfs/dbraw/zinc/00/90/95/349009095.db2.gz FMSWOVHZDRPGPU-RYUDHWBXSA-N 1 1 226.320 0.867 20 30 BCEDMO Cc1c[nH+]cn1CC(=O)N(C)C[C@H](C)C#N ZINC000599141988 349098792 /nfs/dbraw/zinc/09/87/92/349098792.db2.gz KGCLMUWTEOWQOO-SECBINFHSA-N 1 1 220.276 0.810 20 30 BCEDMO N#Cc1ncccc1NCC[N@@H+]1CC[C@@H](O)C1 ZINC000599175663 349103478 /nfs/dbraw/zinc/10/34/78/349103478.db2.gz GXYCYCGVKWGTGE-SNVBAGLBSA-N 1 1 232.287 0.432 20 30 BCEDMO CC[N@@H+](CCO)C[C@@H](O)CC1(C#N)CC1 ZINC000599284363 349147008 /nfs/dbraw/zinc/14/70/08/349147008.db2.gz ROAXULDCLXNPIE-JTQLQIEISA-N 1 1 212.293 0.355 20 30 BCEDMO N#Cc1cccc(NCC[N@@H+]2CC[C@H](O)C2)n1 ZINC000599198934 349116663 /nfs/dbraw/zinc/11/66/63/349116663.db2.gz BMNKJPVTFZVLCJ-NSHDSACASA-N 1 1 232.287 0.432 20 30 BCEDMO CC[N@H+](CCC#N)C[C@H](O)CC1(O)CCC1 ZINC000599308844 349144374 /nfs/dbraw/zinc/14/43/74/349144374.db2.gz YDCWQCTYUSIWSQ-LLVKDONJSA-N 1 1 226.320 0.888 20 30 BCEDMO CC[N@@H+](CCC#N)C[C@H](O)CC1(O)CCC1 ZINC000599308844 349144376 /nfs/dbraw/zinc/14/43/76/349144376.db2.gz YDCWQCTYUSIWSQ-LLVKDONJSA-N 1 1 226.320 0.888 20 30 BCEDMO Cc1c[nH+]cn1CC(=O)N(C)[C@H](C)CC#N ZINC000599329354 349156883 /nfs/dbraw/zinc/15/68/83/349156883.db2.gz HEBOZCIMQLCQAF-SECBINFHSA-N 1 1 220.276 0.952 20 30 BCEDMO C=C(C)[C@H](CO)[N@H+]1CC[C@](OC)(C(=O)OC)C1 ZINC000599563039 349218773 /nfs/dbraw/zinc/21/87/73/349218773.db2.gz HTHKRCDGYRZBAH-CMPLNLGQSA-N 1 1 243.303 0.187 20 30 BCEDMO CC#CCC[N@@H+]1CC[C@](OC)(C(=O)OC)C1 ZINC000599565139 349219632 /nfs/dbraw/zinc/21/96/32/349219632.db2.gz OZMWKHLFEZTLBT-GFCCVEGCSA-N 1 1 225.288 0.664 20 30 BCEDMO CCOC[C@@H]1C[N@H+](CCOCCC#N)CCO1 ZINC000599619251 349228750 /nfs/dbraw/zinc/22/87/50/349228750.db2.gz UMBWTMFBUNEWHC-LBPRGKRZSA-N 1 1 242.319 0.654 20 30 BCEDMO CCOC[C@@H]1C[N@@H+](CCOCCC#N)CCO1 ZINC000599619251 349228754 /nfs/dbraw/zinc/22/87/54/349228754.db2.gz UMBWTMFBUNEWHC-LBPRGKRZSA-N 1 1 242.319 0.654 20 30 BCEDMO C[N@@H+](CCOCCC#N)C[C@H]1C[C@@H](O)C1 ZINC000599655279 349235445 /nfs/dbraw/zinc/23/54/45/349235445.db2.gz KTODWVFVCDFMEC-PHIMTYICSA-N 1 1 212.293 0.619 20 30 BCEDMO N#CC1(C[C@H](O)C[N@H+]2CCC3(COC3)C2)CC1 ZINC000599475152 349195093 /nfs/dbraw/zinc/19/50/93/349195093.db2.gz ICYOPSGRSYHNSW-NSHDSACASA-N 1 1 236.315 0.763 20 30 BCEDMO C[C@@H]1C[NH+](CC(=O)NCC#N)C[C@@H](C)C1(F)F ZINC000599512839 349204704 /nfs/dbraw/zinc/20/47/04/349204704.db2.gz OAVLGOXYOSRYFS-RKDXNWHRSA-N 1 1 245.273 0.849 20 30 BCEDMO N#Cc1nccc(NC[C@@H]2CC[N@H+](C3CC3)C2)n1 ZINC000386160982 362944644 /nfs/dbraw/zinc/94/46/44/362944644.db2.gz QNRNFAQXRNRLEF-JTQLQIEISA-N 1 1 243.314 0.666 20 30 BCEDMO COCC[N@@H+]1CC[C@H](NC[C@@H](C)C#N)C1 ZINC000309055255 323221154 /nfs/dbraw/zinc/22/11/54/323221154.db2.gz UBVNLSVGLROHMO-QWRGUYRKSA-N 1 1 211.309 0.456 20 30 BCEDMO COCC[N@H+]1CC[C@H](NC[C@@H](C)C#N)C1 ZINC000309055255 323221156 /nfs/dbraw/zinc/22/11/56/323221156.db2.gz UBVNLSVGLROHMO-QWRGUYRKSA-N 1 1 211.309 0.456 20 30 BCEDMO C=C(C)COCCNC[C@H](O)C[N@@H+](C)C1CC1 ZINC000383675350 349295359 /nfs/dbraw/zinc/29/53/59/349295359.db2.gz PEUMCBAHSCMWOD-ZDUSSCGKSA-N 1 1 242.363 0.624 20 30 BCEDMO C=C(C)COCCNC[C@H](O)C[N@H+](C)C1CC1 ZINC000383675350 349295361 /nfs/dbraw/zinc/29/53/61/349295361.db2.gz PEUMCBAHSCMWOD-ZDUSSCGKSA-N 1 1 242.363 0.624 20 30 BCEDMO C[N@H+]1CC[C@H](CC(=O)NC2(C#N)CCC2)C1 ZINC000602082897 349432134 /nfs/dbraw/zinc/43/21/34/349432134.db2.gz QCOZQLLLNUMGTH-SNVBAGLBSA-N 1 1 221.304 0.891 20 30 BCEDMO CS(=O)(=O)N[C@@H]1CCC[N@H+](CCCC#N)C1 ZINC000603876131 350047960 /nfs/dbraw/zinc/04/79/60/350047960.db2.gz APKYQCSSPQBMOU-SNVBAGLBSA-N 1 1 245.348 0.304 20 30 BCEDMO CS(=O)(=O)N[C@@H]1CCC[N@@H+](CCCC#N)C1 ZINC000603876131 350047963 /nfs/dbraw/zinc/04/79/63/350047963.db2.gz APKYQCSSPQBMOU-SNVBAGLBSA-N 1 1 245.348 0.304 20 30 BCEDMO C[C@H](C#N)C[N@H+](C)Cc1ccn(C)c(=O)c1 ZINC000604414833 350128425 /nfs/dbraw/zinc/12/84/25/350128425.db2.gz OSQCMQVLTNXQRG-SNVBAGLBSA-N 1 1 219.288 0.977 20 30 BCEDMO C[C@H](C#N)C[N@@H+](C)Cc1ccn(C)c(=O)c1 ZINC000604414833 350128428 /nfs/dbraw/zinc/12/84/28/350128428.db2.gz OSQCMQVLTNXQRG-SNVBAGLBSA-N 1 1 219.288 0.977 20 30 BCEDMO C=CCOCCCNC(=O)[C@@H]1C[N@H+](C)CCO1 ZINC000618523666 350126768 /nfs/dbraw/zinc/12/67/68/350126768.db2.gz MDDLMDZODYDOED-NSHDSACASA-N 1 1 242.319 0.026 20 30 BCEDMO C=CCOCCCNC(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC000618523666 350126773 /nfs/dbraw/zinc/12/67/73/350126773.db2.gz MDDLMDZODYDOED-NSHDSACASA-N 1 1 242.319 0.026 20 30 BCEDMO N#Cc1ccccc1C[NH+]1CCC(O)(CO)CC1 ZINC000313630139 350164040 /nfs/dbraw/zinc/16/40/40/350164040.db2.gz FTDCQBYBXNMNHB-UHFFFAOYSA-N 1 1 246.310 0.877 20 30 BCEDMO C#C[C@H](C)NC(=O)N1CC[C@@]2(CC[N@@H+](C)C2)C1 ZINC000367774898 350237730 /nfs/dbraw/zinc/23/77/30/350237730.db2.gz ASEXHSNSUHVYHG-WCQYABFASA-N 1 1 235.331 0.745 20 30 BCEDMO CCC[C@H](C#N)NC(=O)[C@@H]1CC[N@@H+](C)C1 ZINC000386229700 362951773 /nfs/dbraw/zinc/95/17/73/362951773.db2.gz LYUPCZPEHTYHHQ-NXEZZACHSA-N 1 1 209.293 0.747 20 30 BCEDMO CC(C)[N@@H+](C)C[C@@H](O)CN(C)[C@@H](C)CC#N ZINC000309266822 350247582 /nfs/dbraw/zinc/24/75/82/350247582.db2.gz QHFKRVJCKBBHTP-NWDGAFQWSA-N 1 1 227.352 0.921 20 30 BCEDMO CNC(=O)CC[N@@H+](C)Cc1ccnc(C#N)c1 ZINC000228059405 350340971 /nfs/dbraw/zinc/34/09/71/350340971.db2.gz PXAHOCZHSXTVFP-UHFFFAOYSA-N 1 1 232.287 0.521 20 30 BCEDMO C[N@@H+](CCNc1cc(C#N)ncn1)C1CC1 ZINC000309355042 350350999 /nfs/dbraw/zinc/35/09/99/350350999.db2.gz YFGGTESCMFLPMQ-UHFFFAOYSA-N 1 1 217.276 0.854 20 30 BCEDMO CC[N@H+](C[C@@H](C)C#N)C[C@H]1COCCO1 ZINC000336645603 350415927 /nfs/dbraw/zinc/41/59/27/350415927.db2.gz IIPFGMUWXUOORN-QWRGUYRKSA-N 1 1 212.293 0.883 20 30 BCEDMO CC[N@@H+](C[C@@H](C)C#N)C[C@H]1COCCO1 ZINC000336645603 350415930 /nfs/dbraw/zinc/41/59/30/350415930.db2.gz IIPFGMUWXUOORN-QWRGUYRKSA-N 1 1 212.293 0.883 20 30 BCEDMO C=CCN1CCN(C(=O)[C@@H]2CCC[N@@H+]2C)CC1 ZINC000162703967 350417925 /nfs/dbraw/zinc/41/79/25/350417925.db2.gz HOYTVSIYBXVVEP-LBPRGKRZSA-N 1 1 237.347 0.411 20 30 BCEDMO CN1CC[C@@H]([N@@H+](C)CCCCC#N)C1=O ZINC000336651720 350419311 /nfs/dbraw/zinc/41/93/11/350419311.db2.gz VRPAMAZPWYMDIF-SNVBAGLBSA-N 1 1 209.293 0.843 20 30 BCEDMO CC#CCC[N@@H+](C)[C@@H]1CCN(S(C)(=O)=O)C1 ZINC000336654023 350420728 /nfs/dbraw/zinc/42/07/28/350420728.db2.gz JWODBFMPUUGZNG-LLVKDONJSA-N 1 1 244.360 0.366 20 30 BCEDMO CO[C@@H]1C[N@@H+](CCCSCC#N)C[C@@H]1OC ZINC000336663272 350424676 /nfs/dbraw/zinc/42/46/76/350424676.db2.gz FTVJCXNBIDPTBO-PHIMTYICSA-N 1 1 244.360 0.979 20 30 BCEDMO CC#CCC[N@@H+](C)C[C@@H]1CCS(=O)(=O)C1 ZINC000336665647 350426653 /nfs/dbraw/zinc/42/66/53/350426653.db2.gz FQRRKWSOBQSACB-NSHDSACASA-N 1 1 229.345 0.766 20 30 BCEDMO C=CC[N@@H+](CCOC)CCN1CCOCC1 ZINC000336666898 350428239 /nfs/dbraw/zinc/42/82/39/350428239.db2.gz LPLHXIIFVYDLSY-UHFFFAOYSA-N 1 1 228.336 0.453 20 30 BCEDMO C=CC[N@H+](C)CC1CCS(=O)(=O)CC1 ZINC000336673786 350431442 /nfs/dbraw/zinc/43/14/42/350431442.db2.gz QLPIYSAXTLBJKT-UHFFFAOYSA-N 1 1 217.334 0.929 20 30 BCEDMO CC#CCC[N@@H+]1CCC[C@H]1CS(=O)(=O)NC ZINC000336703714 350455067 /nfs/dbraw/zinc/45/50/67/350455067.db2.gz NRKLPSCDJQHKDJ-NSHDSACASA-N 1 1 244.360 0.413 20 30 BCEDMO C=CCN1CC[C@@H]([N@@H+](CCOC)C2CC2)C1=O ZINC000337127605 350558795 /nfs/dbraw/zinc/55/87/95/350558795.db2.gz GYFRHOCCRXHRCL-GFCCVEGCSA-N 1 1 238.331 0.884 20 30 BCEDMO CNC(=O)[C@@H](C)C[N@@H+](C)CC1(CC#N)CC1 ZINC000234357797 350697168 /nfs/dbraw/zinc/69/71/68/350697168.db2.gz NKPXTTODCLYBRV-JTQLQIEISA-N 1 1 223.320 0.994 20 30 BCEDMO C=CCNC(=O)[C@H](C)[N@H+]1CCC[C@@H](O)C1 ZINC000216460871 350730585 /nfs/dbraw/zinc/73/05/85/350730585.db2.gz VQEAXYZJNAPEMI-VHSXEESVSA-N 1 1 212.293 0.134 20 30 BCEDMO C=CCOCC[N@@H+]1CC[C@@H](OCCOC)C1 ZINC000339111186 350734941 /nfs/dbraw/zinc/73/49/41/350734941.db2.gz LNRINGDMNBKVCQ-GFCCVEGCSA-N 1 1 229.320 0.926 20 30 BCEDMO C=C[C@@](C)(O)C(=O)N[C@@H]1CC[N@H+](C(C)(C)C)C1 ZINC000617340323 350764275 /nfs/dbraw/zinc/76/42/75/350764275.db2.gz YUJDVUFYFZYHNP-ZWNOBZJWSA-N 1 1 240.347 0.912 20 30 BCEDMO C=C[C@@H](O)C(=O)N[C@H]1CC[N@H+](C(C)(C)C)C1 ZINC000617342941 350772752 /nfs/dbraw/zinc/77/27/52/350772752.db2.gz ITSYMXDYOZECIG-VHSXEESVSA-N 1 1 226.320 0.522 20 30 BCEDMO C[N@H+]1CCO[C@@H]2CN(c3ncccc3C#N)C[C@@H]21 ZINC000153161587 362982405 /nfs/dbraw/zinc/98/24/05/362982405.db2.gz RMGWMZKOPWRJAZ-NWDGAFQWSA-N 1 1 244.298 0.472 20 30 BCEDMO CC[N@H+](CCC#N)C[C@@H](O)CSC ZINC000336667658 350864374 /nfs/dbraw/zinc/86/43/74/350864374.db2.gz ZNAOSSUZGFDQMA-SECBINFHSA-N 1 1 202.323 0.946 20 30 BCEDMO CC[N@@H+](CCC#N)C[C@@H](O)CSC ZINC000336667658 350864379 /nfs/dbraw/zinc/86/43/79/350864379.db2.gz ZNAOSSUZGFDQMA-SECBINFHSA-N 1 1 202.323 0.946 20 30 BCEDMO 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ZINC000447384529 388066780 /nfs/dbraw/zinc/06/67/80/388066780.db2.gz MWXUOLYOYPITGL-OLZOCXBDSA-N 1 1 243.347 0.908 20 30 BCEDMO C=CC[N@H+]1C[C@H](OCCOC)C[C@H](CO)C1 ZINC000447379707 388067965 /nfs/dbraw/zinc/06/79/65/388067965.db2.gz CHNWSBNSAVNSPZ-NWDGAFQWSA-N 1 1 229.320 0.518 20 30 BCEDMO C[C@H]1C[C@]1(C#N)C(=O)NCC[N@@H+](C)C1CC1 ZINC000448792911 388111833 /nfs/dbraw/zinc/11/18/33/388111833.db2.gz FCSWOGSMWDRTOI-JOYOIKCWSA-N 1 1 221.304 0.747 20 30 BCEDMO C=C[C@@H]1OCC[C@H]1NC(=O)[C@H]1C[N@H+](C)C[C@@H]1C ZINC000456140585 388180781 /nfs/dbraw/zinc/18/07/81/388180781.db2.gz BMPROCYLIMBNQZ-YFKTTZPYSA-N 1 1 238.331 0.644 20 30 BCEDMO C[C@@H]1C[C@]1(C#N)C(=O)N1CC[N@H+]2CCC[C@H]2C1 ZINC000448920387 388120632 /nfs/dbraw/zinc/12/06/32/388120632.db2.gz GLCUQUDYOFXYJW-NTZNESFSSA-N 1 1 233.315 0.843 20 30 BCEDMO C=CCNC(=O)[C@@H](C)[N@H+]1CC[C@@H]2OCC[C@@H]2C1 ZINC000645991603 388121017 /nfs/dbraw/zinc/12/10/17/388121017.db2.gz PJWDUFINFFDWKW-UTUOFQBUSA-N 1 1 238.331 0.788 20 30 BCEDMO 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BCEDMO C#CC[N@H+](CC#CC)C[C@H](O)Cn1cccn1 ZINC000490715587 388249924 /nfs/dbraw/zinc/24/99/24/388249924.db2.gz XNGZYWKISVWJMI-ZDUSSCGKSA-N 1 1 231.299 0.203 20 30 BCEDMO C#CC[N@H+](CC#CC)CC[C@@H]1CCOC1=O ZINC000490779942 388254194 /nfs/dbraw/zinc/25/41/94/388254194.db2.gz CQQWGHMLDWOQCP-GFCCVEGCSA-N 1 1 219.284 0.898 20 30 BCEDMO C#CC[N@@H+](CC#CC)CC[C@@H]1CCOC1=O ZINC000490779942 388254196 /nfs/dbraw/zinc/25/41/96/388254196.db2.gz CQQWGHMLDWOQCP-GFCCVEGCSA-N 1 1 219.284 0.898 20 30 BCEDMO C#CC[N@H+](CC)C[C@H](O)COC[C@H]1CCCO1 ZINC000490780152 388254262 /nfs/dbraw/zinc/25/42/62/388254262.db2.gz DSJBDEFHPFHVLU-QWHCGFSZSA-N 1 1 241.331 0.498 20 30 BCEDMO C#C[C@H](C)[N@H+](C)[C@H]1CCN(CC=C)C1=O ZINC000490819132 388255452 /nfs/dbraw/zinc/25/54/52/388255452.db2.gz GBKTWSOACAEYOS-QWRGUYRKSA-N 1 1 206.289 0.727 20 30 BCEDMO C#C[C@H](C)[N@@H+](C)[C@H]1CCN(CC=C)C1=O ZINC000490819132 388255453 /nfs/dbraw/zinc/25/54/53/388255453.db2.gz GBKTWSOACAEYOS-QWRGUYRKSA-N 1 1 206.289 0.727 20 30 BCEDMO C=C[C@@H]1OCCC[C@H]1NC(=O)[C@@H]1CCC[N@@H+]1C ZINC000456265187 388190187 /nfs/dbraw/zinc/19/01/87/388190187.db2.gz NXRWWHBNVOZTSW-WOPDTQHZSA-N 1 1 238.331 0.930 20 30 BCEDMO C#CCN(CC)C(=O)[C@@H](C)N1CC[NH+](C)CC1 ZINC000490893652 388258796 /nfs/dbraw/zinc/25/87/96/388258796.db2.gz WOBPXZYCDVYYEC-GFCCVEGCSA-N 1 1 237.347 0.104 20 30 BCEDMO C=CCOCC(=O)N1CC[N@@H+](C)[C@@H](C(C)C)C1 ZINC000489346100 388209307 /nfs/dbraw/zinc/20/93/07/388209307.db2.gz BHAWMOLAKGHQJS-GFCCVEGCSA-N 1 1 240.347 0.988 20 30 BCEDMO C=CCC[C@@H](CO)NC(=O)C[N@H+](C)C(C)C ZINC000456765019 388219091 /nfs/dbraw/zinc/21/90/91/388219091.db2.gz GEVMEOSQQPTSAA-NSHDSACASA-N 1 1 228.336 0.770 20 30 BCEDMO C=CCCCS(=O)(=O)NCC[NH+]1CCC1 ZINC000489694097 388223866 /nfs/dbraw/zinc/22/38/66/388223866.db2.gz XYOGXBBFEVGXAK-UHFFFAOYSA-N 1 1 232.349 0.578 20 30 BCEDMO C#CCN(CC#CC)CC[N@@H+]1CCOC[C@H]1C ZINC000490648896 388245613 /nfs/dbraw/zinc/24/56/13/388245613.db2.gz CTAYHQGKDYTWCT-CQSZACIVSA-N 1 1 234.343 0.666 20 30 BCEDMO 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C#C[C@H](C)N(C)C(=O)C[N@@H+](C)[C@H]1CCSC1 ZINC000491405409 388292262 /nfs/dbraw/zinc/29/22/62/388292262.db2.gz IPSLDHMIFKRMNE-QWRGUYRKSA-N 1 1 240.372 0.904 20 30 BCEDMO C#C[C@H]1COCCN1C(=O)C[N@@H+]1CC[C@H](C)C1 ZINC000491405912 388292703 /nfs/dbraw/zinc/29/27/03/388292703.db2.gz LOXMXDAVKIUSDX-RYUDHWBXSA-N 1 1 236.315 0.189 20 30 BCEDMO C#CC[N@@H+](C)CCCNC(=O)[C@@](C)(O)C1CC1 ZINC000491463190 388296392 /nfs/dbraw/zinc/29/63/92/388296392.db2.gz MBDBKEWPVWZAFL-ZDUSSCGKSA-N 1 1 238.331 0.219 20 30 BCEDMO C#C[C@H](C)[N@H+](C)C[C@@H](O)CO[C@@H](C)COC ZINC000491484528 388298331 /nfs/dbraw/zinc/29/83/31/388298331.db2.gz JAWWCVCMBLHHGU-SDDRHHMPSA-N 1 1 229.320 0.352 20 30 BCEDMO C#C[C@H](C)[N@@H+](C)Cc1cnn(CCOC)c1 ZINC000491515862 388300076 /nfs/dbraw/zinc/30/00/76/388300076.db2.gz POSRNMCEKFJEMN-NSHDSACASA-N 1 1 221.304 0.983 20 30 BCEDMO C#C[C@H](C)[N@H+](C)Cc1cnn(CCOC)c1 ZINC000491515862 388300077 /nfs/dbraw/zinc/30/00/77/388300077.db2.gz POSRNMCEKFJEMN-NSHDSACASA-N 1 1 221.304 0.983 20 30 BCEDMO C#CCN1C(=O)C[C@H]([N@H+]2CC[C@H](C)[C@@H](C)C2)C1=O ZINC000491535559 388302083 /nfs/dbraw/zinc/30/20/83/388302083.db2.gz CSRDSOQRDFERRI-SRVKXCTJSA-N 1 1 248.326 0.725 20 30 BCEDMO C#C[C@@H](C)[N@H+](C)CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000491543385 388302344 /nfs/dbraw/zinc/30/23/44/388302344.db2.gz GIYZYQXNGDEFAM-MFKMUULPSA-N 1 1 233.315 0.748 20 30 BCEDMO C#C[C@@H](C)[N@@H+](C)CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000491543385 388302346 /nfs/dbraw/zinc/30/23/46/388302346.db2.gz GIYZYQXNGDEFAM-MFKMUULPSA-N 1 1 233.315 0.748 20 30 BCEDMO C#CC[N@H+](C)CCCNC(=O)[C@@H](CCC)OC ZINC000491553781 388303396 /nfs/dbraw/zinc/30/33/96/388303396.db2.gz COGQPDMFMUBSME-GFCCVEGCSA-N 1 1 240.347 0.873 20 30 BCEDMO C#CCN(CC#N)CCCc1c[nH+]cn1C ZINC000491554401 388303460 /nfs/dbraw/zinc/30/34/60/388303460.db2.gz JAANKBZSRSOSQB-UHFFFAOYSA-N 1 1 216.288 0.811 20 30 BCEDMO C#C[C@@H](C)[N@H+](C)C[C@](C)(O)C(=O)OCC ZINC000491624574 388304765 /nfs/dbraw/zinc/30/47/65/388304765.db2.gz IECHNCXEZFOKTG-KOLCDFICSA-N 1 1 213.277 0.254 20 30 BCEDMO C#CC[N@H+](C)CC1CCS(=O)(=O)CC1 ZINC000491617947 388305048 /nfs/dbraw/zinc/30/50/48/388305048.db2.gz CFXNCKFDOZJOTN-UHFFFAOYSA-N 1 1 215.318 0.376 20 30 BCEDMO C#CCN(CC#C)C(=O)C[NH+]1CC(C)(C)C1 ZINC000491628531 388306083 /nfs/dbraw/zinc/30/60/83/388306083.db2.gz OMURTHNZLORGBO-UHFFFAOYSA-N 1 1 218.300 0.423 20 30 BCEDMO C#CC(C)(C)[N@H+](C)[C@H](C)C(=O)NC(=O)NCC ZINC000491627795 388306202 /nfs/dbraw/zinc/30/62/02/388306202.db2.gz NTWQJNLZKJVSSD-SECBINFHSA-N 1 1 239.319 0.564 20 30 BCEDMO C#C[C@@H]1COCC[N@@H+]1CC[C@@H]1CCOC1 ZINC000491642879 388307688 /nfs/dbraw/zinc/30/76/88/388307688.db2.gz CNTQVEMZCNMGBD-VXGBXAGGSA-N 1 1 209.289 0.747 20 30 BCEDMO C#C[C@@H]1COCC[N@H+]1CC[C@@H]1CCOC1 ZINC000491642879 388307689 /nfs/dbraw/zinc/30/76/89/388307689.db2.gz CNTQVEMZCNMGBD-VXGBXAGGSA-N 1 1 209.289 0.747 20 30 BCEDMO C#CCN(C)C(=O)N[C@@H](C)C[N@H+](C)C(C)C ZINC000491663427 388309235 /nfs/dbraw/zinc/30/92/35/388309235.db2.gz MUQAVFGSYZBPHN-NSHDSACASA-N 1 1 225.336 0.990 20 30 BCEDMO C#CC[N@@H+]1CCC[C@@H]1COC(=O)[C@@H](C)OC ZINC000490876378 256596953 /nfs/dbraw/zinc/59/69/53/256596953.db2.gz UHUXSYKEMGCIIM-GHMZBOCLSA-N 1 1 225.288 0.662 20 30 BCEDMO C#CCNC(=O)CN1CC[NH+](CC=C(C)C)CC1 ZINC000491676673 388310146 /nfs/dbraw/zinc/31/01/46/388310146.db2.gz WYAMBMSXBKPGEA-UHFFFAOYSA-N 1 1 249.358 0.320 20 30 BCEDMO C#CC[N@H+](C)CCCNC(=O)N[C@@H](CC)CO ZINC000491692600 388311557 /nfs/dbraw/zinc/31/15/57/388311557.db2.gz RMPSKTHJKJDNRF-NSHDSACASA-N 1 1 241.335 0.012 20 30 BCEDMO C#C[C@@H]1COCCN1CC1CC[NH2+]CC1 ZINC000491695824 388311856 /nfs/dbraw/zinc/31/18/56/388311856.db2.gz CVLCRSWCEBDKBX-GFCCVEGCSA-N 1 1 208.305 0.320 20 30 BCEDMO C#CC[N@H+](C)CCCNC(=O)N(C)OCC ZINC000491698859 388312297 /nfs/dbraw/zinc/31/22/97/388312297.db2.gz RDMKWPHGIXGASR-UHFFFAOYSA-N 1 1 227.308 0.534 20 30 BCEDMO C#CCN(C)C(=O)NCC[N@@H+](C)C1CC1 ZINC000491703883 388312802 /nfs/dbraw/zinc/31/28/02/388312802.db2.gz ZYMFPYQYPCLBOF-UHFFFAOYSA-N 1 1 209.293 0.355 20 30 BCEDMO 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/nfs/dbraw/zinc/46/08/76/587460876.db2.gz MDHBOMXYYSSUBP-VHSXEESVSA-N 1 1 209.293 0.699 20 30 BCEDMO C#CCO[C@H](C)C(=O)NCC[N@H+]1CCC[C@H]1C ZINC000828839426 587465857 /nfs/dbraw/zinc/46/58/57/587465857.db2.gz BMLVOPXAGPFSRU-VXGBXAGGSA-N 1 1 238.331 0.625 20 30 BCEDMO C#CC[C@@H]1CCC[N@H+](CC(=O)NCC)C1 ZINC000829768286 587514493 /nfs/dbraw/zinc/51/44/93/587514493.db2.gz BIBNMJXSOHPUBR-LLVKDONJSA-N 1 1 208.305 0.858 20 30 BCEDMO C[C@H](C#N)OCC[N@@H+](C1CC1)C1COC1 ZINC000830240578 587543618 /nfs/dbraw/zinc/54/36/18/587543618.db2.gz CSCCOXXTBJMJQA-SECBINFHSA-N 1 1 210.277 0.778 20 30 BCEDMO C[C@H](C#N)OCC[N@H+](C1CC1)C1COC1 ZINC000830240578 587543616 /nfs/dbraw/zinc/54/36/16/587543616.db2.gz CSCCOXXTBJMJQA-SECBINFHSA-N 1 1 210.277 0.778 20 30 BCEDMO C#CCCN1CCOC2(CC[NH+](C)CC2)C1 ZINC000830646870 587562395 /nfs/dbraw/zinc/56/23/95/587562395.db2.gz ANVGPKSIMFOGSJ-UHFFFAOYSA-N 1 1 222.332 0.806 20 30 BCEDMO C=C(C)[C@H](CO)[N@H+]1CC[C@@H]2COC(=O)N[C@H]2C1 ZINC000830923029 587577620 /nfs/dbraw/zinc/57/76/20/587577620.db2.gz ZHJGYWUUGVSUDW-VWYCJHECSA-N 1 1 240.303 0.354 20 30 BCEDMO C#CCNC(=O)C[N@@H+]1CCC[C@H](COC)CC1 ZINC000832738688 587681222 /nfs/dbraw/zinc/68/12/22/587681222.db2.gz KGYDWZLRJFSJNP-LBPRGKRZSA-N 1 1 238.331 0.484 20 30 BCEDMO C#CCNC(=O)CN(C)[C@H]1CC[N@H+](C(C)C)C1 ZINC000832778923 587688603 /nfs/dbraw/zinc/68/86/03/587688603.db2.gz QSEZECWYWVUJFJ-LBPRGKRZSA-N 1 1 237.347 0.150 20 30 BCEDMO C#CCO[C@H](C)C(=O)N1C[C@@H]2CC[N@@H+](C)[C@@H]2C1 ZINC000834307827 587750985 /nfs/dbraw/zinc/75/09/85/587750985.db2.gz LSBRPZKCXJAYGJ-GRYCIOLGSA-N 1 1 236.315 0.187 20 30 BCEDMO C#CCO[C@@H](C)C(=O)N1C[C@@H]2CC[N@@H+](C)[C@@H]2C1 ZINC000834307828 587751070 /nfs/dbraw/zinc/75/10/70/587751070.db2.gz LSBRPZKCXJAYGJ-SDDRHHMPSA-N 1 1 236.315 0.187 20 30 BCEDMO C#CCn1cc(CNC(=O)[C@@H]2CCC[N@@H+]2C)cn1 ZINC000834609648 587760813 /nfs/dbraw/zinc/76/08/13/587760813.db2.gz FWNBJJXAXBKJMR-LBPRGKRZSA-N 1 1 246.314 0.227 20 30 BCEDMO C[C@H]1CC(=NN2CC[NH+](C)CC2)c2nccn21 ZINC000834916185 587770743 /nfs/dbraw/zinc/77/07/43/587770743.db2.gz UTUSTUHGUDRWFW-JTQLQIEISA-N 1 1 233.319 0.799 20 30 BCEDMO C=CCONC(=O)NCCC[N@H+](C)CCOC ZINC000834937783 587771552 /nfs/dbraw/zinc/77/15/52/587771552.db2.gz RISOKRUUXSVWRA-UHFFFAOYSA-N 1 1 245.323 0.372 20 30 BCEDMO C[C@H]1C[N@@H+](C)CC1N=Nc1ccncn1 ZINC000835001894 587777193 /nfs/dbraw/zinc/77/71/93/587777193.db2.gz LITNIPGAAICAMM-QMMMGPOBSA-N 1 1 205.265 0.826 20 30 BCEDMO NC(CCO)=[NH+]OCCOCC1CC1 ZINC000121411250 587804867 /nfs/dbraw/zinc/80/48/67/587804867.db2.gz CESSKTPEFNXEFI-UHFFFAOYSA-N 1 1 202.254 0.084 20 30 BCEDMO C#CCCNC(=O)N1C[C@H]2CC[N@H+](C)[C@H]2C1 ZINC000836302155 587830391 /nfs/dbraw/zinc/83/03/91/587830391.db2.gz WBXQJLRZBMKTCS-MNOVXSKESA-N 1 1 221.304 0.355 20 30 BCEDMO C#CCCCNC(=O)N1C[C@H]2CC[N@H+](C)[C@H]2C1 ZINC000836329007 587830749 /nfs/dbraw/zinc/83/07/49/587830749.db2.gz AJYLOUHYHPTNEM-NEPJUHHUSA-N 1 1 235.331 0.745 20 30 BCEDMO C#CCCCNC(=O)NCCC[N@H+](C)CC#C ZINC000836331446 587831089 /nfs/dbraw/zinc/83/10/89/587831089.db2.gz HPBJAOPGQBVZLE-UHFFFAOYSA-N 1 1 235.331 0.654 20 30 BCEDMO C#C[C@@H](C)N(C)S(=O)(=O)CC1([NH+](C)C)CC1 ZINC000867196640 587841066 /nfs/dbraw/zinc/84/10/66/587841066.db2.gz FGYWGUICCCYDBC-SNVBAGLBSA-N 1 1 244.360 0.364 20 30 BCEDMO CC[NH+]1CCN(C(=O)C#CC2CC2)CC1 ZINC000837306238 587864699 /nfs/dbraw/zinc/86/46/99/587864699.db2.gz YYAYFMFTEAOVEY-UHFFFAOYSA-N 1 1 206.289 0.564 20 30 BCEDMO C[N@H+]1CCCN(C(=O)C#CC2CC2)CC1 ZINC000837307987 587865136 /nfs/dbraw/zinc/86/51/36/587865136.db2.gz BWMOAQCCMFZYKU-UHFFFAOYSA-N 1 1 206.289 0.564 20 30 BCEDMO C#CCC[NH+]1CCN(C(=O)C#CC2CC2)CC1 ZINC000837382744 587869880 /nfs/dbraw/zinc/86/98/80/587869880.db2.gz YYSLXNHTGZZDDV-UHFFFAOYSA-N 1 1 230.311 0.567 20 30 BCEDMO CNC(=S)N(C)N=C1CC[N@H+]2CCC[C@@H]12 ZINC000841645825 587966060 /nfs/dbraw/zinc/96/60/60/587966060.db2.gz IEQCYUSFWHFVEE-VIFPVBQESA-N 1 1 226.349 0.647 20 30 BCEDMO CCO[C@H]1CC(N=NC2=[NH+]CCN2)C1(C)C ZINC000841658463 587969026 /nfs/dbraw/zinc/96/90/26/587969026.db2.gz BSFGCSVYRIOSLT-VIFPVBQESA-N 1 1 224.308 0.726 20 30 BCEDMO C#CCCCNC(=O)N1CC[NH2+]C[C@@](C)(F)C1 ZINC000841886275 587981511 /nfs/dbraw/zinc/98/15/11/587981511.db2.gz MRUOOMLOHNKXLR-GFCCVEGCSA-N 1 1 241.310 0.743 20 30 BCEDMO C[C@H](CO)N(C)N=C1C[N@@H+](C2CC2)C[C@@H]1C ZINC000842542144 588038420 /nfs/dbraw/zinc/03/84/20/588038420.db2.gz NPFBYWNLASAGLD-VHSXEESVSA-N 1 1 225.336 0.769 20 30 BCEDMO C[C@H](CO)N(C)N=C1C[N@H+](C2CC2)C[C@@H]1C ZINC000842542144 588038422 /nfs/dbraw/zinc/03/84/22/588038422.db2.gz NPFBYWNLASAGLD-VHSXEESVSA-N 1 1 225.336 0.769 20 30 BCEDMO C[C@@H](CO)N(C)N=C1C[N@@H+](C2CC2)C[C@H]1C ZINC000842542146 588038628 /nfs/dbraw/zinc/03/86/28/588038628.db2.gz NPFBYWNLASAGLD-ZJUUUORDSA-N 1 1 225.336 0.769 20 30 BCEDMO C[C@@H](CO)N(C)N=C1C[N@H+](C2CC2)C[C@H]1C ZINC000842542146 588038631 /nfs/dbraw/zinc/03/86/31/588038631.db2.gz NPFBYWNLASAGLD-ZJUUUORDSA-N 1 1 225.336 0.769 20 30 BCEDMO CC(=[NH+]N(C)[C@@H](C)CO)c1csc(N)n1 ZINC000842544854 588039903 /nfs/dbraw/zinc/03/99/03/588039903.db2.gz WZSPRZATQOLWIM-LURJTMIESA-N 1 1 228.321 0.762 20 30 BCEDMO C#CC[C@@H]1CCC[N@H+](CN2CC(=O)N(C)C2=O)C1 ZINC000842629824 588047170 /nfs/dbraw/zinc/04/71/70/588047170.db2.gz SAJJATVALGIZRA-LLVKDONJSA-N 1 1 249.314 0.573 20 30 BCEDMO C=CCn1cc(C(=O)N2CC[N@H+](C)[C@H](C)C2)nn1 ZINC000843805549 588141504 /nfs/dbraw/zinc/14/15/04/588141504.db2.gz GTVNLPYDVLHHAA-SNVBAGLBSA-N 1 1 249.318 0.240 20 30 BCEDMO C=CCn1cc(C(=O)N2CC[N@@H+](C)[C@H](C)C2)nn1 ZINC000843805549 588141505 /nfs/dbraw/zinc/14/15/05/588141505.db2.gz GTVNLPYDVLHHAA-SNVBAGLBSA-N 1 1 249.318 0.240 20 30 BCEDMO C=CCn1cc(C(=O)N2CC[N@H+](C)[C@@H](C)C2)nn1 ZINC000843805542 588141717 /nfs/dbraw/zinc/14/17/17/588141717.db2.gz GTVNLPYDVLHHAA-JTQLQIEISA-N 1 1 249.318 0.240 20 30 BCEDMO C=CCn1cc(C(=O)N2CC[N@@H+](C)[C@@H](C)C2)nn1 ZINC000843805542 588141719 /nfs/dbraw/zinc/14/17/19/588141719.db2.gz GTVNLPYDVLHHAA-JTQLQIEISA-N 1 1 249.318 0.240 20 30 BCEDMO C#C[C@@H](C)N(C)C(=O)[C@@H]1CC[N@@H+](C)[C@@H]1C ZINC000843867224 588146493 /nfs/dbraw/zinc/14/64/93/588146493.db2.gz KPZOFOAIEICCKL-GMTAPVOTSA-N 1 1 208.305 0.807 20 30 BCEDMO C#CCC[C@H](O)CNC(=O)[C@@H]1CC[N@@H+](C)[C@@H]1C ZINC000843877328 588147413 /nfs/dbraw/zinc/14/74/13/588147413.db2.gz CXXXWSZNSXXOFL-GRYCIOLGSA-N 1 1 238.331 0.217 20 30 BCEDMO C=C(CO)C(=O)N(CCC)[C@H]1CC[N@@H+](C)C1 ZINC000843990938 588153542 /nfs/dbraw/zinc/15/35/42/588153542.db2.gz YWQWFLCYAKCVSQ-NSHDSACASA-N 1 1 226.320 0.478 20 30 BCEDMO C=C(CO)C(=O)N(CCC)[C@@H]1CC[N@@H+](C)C1 ZINC000843990937 588153693 /nfs/dbraw/zinc/15/36/93/588153693.db2.gz YWQWFLCYAKCVSQ-LLVKDONJSA-N 1 1 226.320 0.478 20 30 BCEDMO C[C@H](C#N)OCC[N@@H+]1C[C@@H]2C[C@H]1C[S@]2=O ZINC000844433656 588192536 /nfs/dbraw/zinc/19/25/36/588192536.db2.gz PBVBZRJRAMDRGE-TURATIMXSA-N 1 1 228.317 0.120 20 30 BCEDMO C[C@H](C#N)OCC[N@H+]1C[C@@H]2C[C@H]1C[S@]2=O ZINC000844433656 588192538 /nfs/dbraw/zinc/19/25/38/588192538.db2.gz PBVBZRJRAMDRGE-TURATIMXSA-N 1 1 228.317 0.120 20 30 BCEDMO C[C@H]1OCC(=NN2CC[NH+](C)CC2)[C@H]1C ZINC000844565630 588203086 /nfs/dbraw/zinc/20/30/86/588203086.db2.gz ZUKLYYUQLDIPNN-VHSXEESVSA-N 1 1 211.309 0.645 20 30 BCEDMO C=C(C)CONC(=O)N1CC[NH+](C)CC1 ZINC000845590395 588234232 /nfs/dbraw/zinc/23/42/32/588234232.db2.gz PQAVUJTXZHGQBQ-UHFFFAOYSA-N 1 1 213.281 0.451 20 30 BCEDMO C#CC[N@H+](CC)C[C@@H]1CN(CC)C(=O)O1 ZINC000846812382 588290822 /nfs/dbraw/zinc/29/08/22/588290822.db2.gz VJJJPNZPUWGZMW-SNVBAGLBSA-N 1 1 210.277 0.782 20 30 BCEDMO C#CCOCC[N@H+](C)CCCC(=O)NC ZINC000846837323 588292485 /nfs/dbraw/zinc/29/24/85/588292485.db2.gz LUQWZHRNDVRSES-UHFFFAOYSA-N 1 1 212.293 0.094 20 30 BCEDMO C#C[C@H](NC[C@H](O)C[N@H+](C)CC)[C@@H]1CCCO1 ZINC000846856862 588293703 /nfs/dbraw/zinc/29/37/03/588293703.db2.gz DMSOPPVGUWSSJJ-AVGNSLFASA-N 1 1 240.347 0.069 20 30 BCEDMO C#C[C@H](NC[C@@H](O)C[N@H+](C)CC)[C@@H]1CCCO1 ZINC000846856860 588293725 /nfs/dbraw/zinc/29/37/25/588293725.db2.gz DMSOPPVGUWSSJJ-AGIUHOORSA-N 1 1 240.347 0.069 20 30 BCEDMO C[C@@H](C#N)OCC[N@@H+](C)[C@H]1CCC(=O)N(C)C1 ZINC000846921180 588296796 /nfs/dbraw/zinc/29/67/96/588296796.db2.gz OGEHIVBMIXHILD-QWRGUYRKSA-N 1 1 239.319 0.468 20 30 BCEDMO C=C(C)[C@H](CO)[NH+]1CCN(OC)CC1 ZINC000846975826 588299442 /nfs/dbraw/zinc/29/94/42/588299442.db2.gz IRRYBKCHRLXEIR-JTQLQIEISA-N 1 1 200.282 0.102 20 30 BCEDMO C#CC1CC[NH+](C[C@H](O)CN(C)CC)CC1 ZINC000847012903 588301553 /nfs/dbraw/zinc/30/15/53/588301553.db2.gz SRSNWJMFRNMGLY-CYBMUJFWSA-N 1 1 224.348 0.644 20 30 BCEDMO C#CC1CCN(C[C@H](O)C[N@@H+](C)CC)CC1 ZINC000847012903 588301554 /nfs/dbraw/zinc/30/15/54/588301554.db2.gz SRSNWJMFRNMGLY-CYBMUJFWSA-N 1 1 224.348 0.644 20 30 BCEDMO C#CC1CCN(C[C@H](O)C[N@H+](C)CC)CC1 ZINC000847012903 588301555 /nfs/dbraw/zinc/30/15/55/588301555.db2.gz SRSNWJMFRNMGLY-CYBMUJFWSA-N 1 1 224.348 0.644 20 30 BCEDMO C#C[C@H]1CCC[N@@H+](C[C@@H]2COCCO2)C1 ZINC000847018755 588302129 /nfs/dbraw/zinc/30/21/29/588302129.db2.gz MMLFSEIFKMUPPG-NWDGAFQWSA-N 1 1 209.289 0.747 20 30 BCEDMO C#C[C@H]1CCC[N@@H+](C[C@@H](C)S(C)(=O)=O)C1 ZINC000847019186 588302212 /nfs/dbraw/zinc/30/22/12/588302212.db2.gz PDCXPNANFYATLA-MNOVXSKESA-N 1 1 229.345 0.765 20 30 BCEDMO C#C[C@H]1CCC[N@H+](C[C@@H](C)S(C)(=O)=O)C1 ZINC000847019186 588302213 /nfs/dbraw/zinc/30/22/13/588302213.db2.gz PDCXPNANFYATLA-MNOVXSKESA-N 1 1 229.345 0.765 20 30 BCEDMO C#C[C@H]1CCC[N@H+](CC(=O)N2CCCC2)C1 ZINC000847021126 588303041 /nfs/dbraw/zinc/30/30/41/588303041.db2.gz JIHKRMUMQWSWGG-LBPRGKRZSA-N 1 1 220.316 0.954 20 30 BCEDMO C#C[C@@H]1CCC[N@H+](C[C@@H](O)Cn2cccn2)C1 ZINC000847022702 588303173 /nfs/dbraw/zinc/30/31/73/588303173.db2.gz JHNIFBFANGZABU-CHWSQXEVSA-N 1 1 233.315 0.589 20 30 BCEDMO C#C[C@@H]1CCC[N@H+](CC(=O)N2CCN(C)CC2)C1 ZINC000847024076 588303721 /nfs/dbraw/zinc/30/37/21/588303721.db2.gz PIDZKDKUAUXRJP-CYBMUJFWSA-N 1 1 249.358 0.106 20 30 BCEDMO C#C[C@H]1CCC[N@H+]([C@H]2CCN(C)C2=O)C1 ZINC000847026565 588303970 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1 1 244.298 0.256 20 30 BCEDMO C=CC[N@@H+]1CC[C@@H](N(C)C(=O)Cc2cnoc2)C1 ZINC001033355708 711987612 /nfs/dbraw/zinc/98/76/12/711987612.db2.gz DZVBZQCNGMTSQS-GFCCVEGCSA-N 1 1 249.314 0.936 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H](N(C)C(=O)Cc2cnc[nH]2)C1 ZINC001033457286 711991980 /nfs/dbraw/zinc/99/19/80/711991980.db2.gz HNVMAYGZCJSZRQ-GFCCVEGCSA-N 1 1 246.314 0.118 20 30 BCEDMO C[C@H](C#N)OCC[N@H+]1CC[C@H](C)[C@@H](CO)C1 ZINC000700419175 711992864 /nfs/dbraw/zinc/99/28/64/711992864.db2.gz HWNJSPNEDOBFOB-QJPTWQEYSA-N 1 1 226.320 0.865 20 30 BCEDMO C[C@H](C#N)OCC[N@H+]1CC[C@@H](C)[C@H](CO)C1 ZINC000700419179 711993175 /nfs/dbraw/zinc/99/31/75/711993175.db2.gz HWNJSPNEDOBFOB-UTUOFQBUSA-N 1 1 226.320 0.865 20 30 BCEDMO C#CC[N@@H+]1CC[C@H](N(C)C(=O)Cc2ccc[nH]2)C1 ZINC001033672968 712011167 /nfs/dbraw/zinc/01/11/67/712011167.db2.gz UOBODYSLOVEMEF-ZDUSSCGKSA-N 1 1 245.326 0.723 20 30 BCEDMO C#CC[N@H+]1CC[C@H](N(CC)C(=O)c2cc[nH]n2)C1 ZINC001033762958 712017643 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RNQWRIDPHGRJEX-MNOVXSKESA-N 1 1 246.314 0.483 20 30 BCEDMO C#CC(=O)N1CC2(C1)C[NH+](Cc1ccccc1)C2 ZINC000706759702 712154424 /nfs/dbraw/zinc/15/44/24/712154424.db2.gz CZXDYFHPZYVSPY-UHFFFAOYSA-N 1 1 240.306 0.964 20 30 BCEDMO C[C@@H](O)[C@@H]1CCCC[N@H+]1CC(=O)NCCC#N ZINC000708314142 712186768 /nfs/dbraw/zinc/18/67/68/712186768.db2.gz ZEXHKKYWBYQICI-MNOVXSKESA-N 1 1 239.319 0.252 20 30 BCEDMO C[C@H](C#N)OCC[N@@H+](C)[C@@H]1CCC[C@H]1O ZINC000708691057 712196867 /nfs/dbraw/zinc/19/68/67/712196867.db2.gz PJGDCJSKKLGNHD-GMTAPVOTSA-N 1 1 212.293 0.760 20 30 BCEDMO C=CC[N@@H+]1CC[C@@H]2CN(C(=O)COC)CC[C@@H]21 ZINC001036607623 712200612 /nfs/dbraw/zinc/20/06/12/712200612.db2.gz ZAXRCQKTFLFHRK-NEPJUHHUSA-N 1 1 238.331 0.742 20 30 BCEDMO N#CC[C@H]1CCC[N@@H+](CCn2cnnn2)C1 ZINC000711943273 712340087 /nfs/dbraw/zinc/34/00/87/712340087.db2.gz NCKHUGCVGONGGW-SNVBAGLBSA-N 1 1 220.280 0.299 20 30 BCEDMO C[N@H+]1CC[C@@H]1CNC(=O)c1ccc(C#N)cc1 ZINC000712263290 712344957 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ZINC000141961499 136212229 /nfs/dbraw/zinc/21/22/29/136212229.db2.gz VHNLFOJKVNHJLW-LPEHRKFASA-N 1 1 209.293 0.697 20 30 BCEDMO N#C[C@H](CO)NC(=O)[C@H]1CC[N@H+]1C1CCCC1 ZINC000602159225 349465345 /nfs/dbraw/zinc/46/53/45/349465345.db2.gz QUBRAPGGHAQMQV-MWLCHTKSSA-N 1 1 237.303 0.004 20 30 BCEDMO C#CCCN1CC[NH+](CCc2cnn(C)c2)CC1 ZINC000271996948 398145182 /nfs/dbraw/zinc/14/51/82/398145182.db2.gz GIXIYDCAWANMKP-UHFFFAOYSA-N 1 1 246.358 0.604 20 30 BCEDMO CNC(=O)N[C@H]1CC[N@@H+](CCCC#N)C1 ZINC000408256663 136212985 /nfs/dbraw/zinc/21/29/85/136212985.db2.gz MMEQZJQNUDUDRV-VIFPVBQESA-N 1 1 210.281 0.293 20 30 BCEDMO C[C@@H]1CC[C@H](C)[N@@H+]1CC(=O)NCCC#N ZINC000408256632 136213010 /nfs/dbraw/zinc/21/30/10/136213010.db2.gz OLGIBHODDPRPHL-AOOOYVTPSA-N 1 1 209.293 0.889 20 30 BCEDMO C=C(C)[C@H](CO)[N@H+]1CCC[C@H](CC(N)=O)C1 ZINC000649336388 398153150 /nfs/dbraw/zinc/15/31/50/398153150.db2.gz VUYALKIXIFOISR-MNOVXSKESA-N 1 1 226.320 0.511 20 30 BCEDMO C=CCN1CC[N@H+](CCC(=O)OC)C[C@H]1C ZINC000182099422 136218649 /nfs/dbraw/zinc/21/86/49/136218649.db2.gz HQEVRDGPPRVQIO-LLVKDONJSA-N 1 1 226.320 0.742 20 30 BCEDMO C=CC[N@H+]1CCN(CCC(=O)OC)C[C@H]1C ZINC000182099422 136218650 /nfs/dbraw/zinc/21/86/50/136218650.db2.gz HQEVRDGPPRVQIO-LLVKDONJSA-N 1 1 226.320 0.742 20 30 BCEDMO C=CC[N@@H+]1CCN(CCC(=O)OC)C[C@H]1C ZINC000182099422 136218651 /nfs/dbraw/zinc/21/86/51/136218651.db2.gz HQEVRDGPPRVQIO-LLVKDONJSA-N 1 1 226.320 0.742 20 30 BCEDMO COCC[N@@H+](C)CCCc1[nH]nc(N)c1C#N ZINC000119859003 398195197 /nfs/dbraw/zinc/19/51/97/398195197.db2.gz VPIBIQKBVHNRIY-UHFFFAOYSA-N 1 1 237.307 0.374 20 30 BCEDMO Cn1cc(C[NH2+]CC2(CC#N)CC2)nn1 ZINC000336736618 136218812 /nfs/dbraw/zinc/21/88/12/136218812.db2.gz PLZXEPHKPKNKPP-UHFFFAOYSA-N 1 1 205.265 0.599 20 30 BCEDMO N#CCCCC[N@@H+]1CC[C@@H](CO)[C@@H](O)C1 ZINC000576332758 365567965 /nfs/dbraw/zinc/56/79/65/365567965.db2.gz OJZVRFXMPOMTRG-QWRGUYRKSA-N 1 1 212.293 0.355 20 30 BCEDMO C=C(C)C[N@H+](C)C[C@](C)(O)C(=O)OC ZINC000340245851 136221720 /nfs/dbraw/zinc/22/17/20/136221720.db2.gz SIRVLRSFJBYOBN-JTQLQIEISA-N 1 1 201.266 0.418 20 30 BCEDMO C=C(C)C[C@H](C)C(=O)NCC[N@H+]1CC[C@H](O)C1 ZINC000629915715 361770459 /nfs/dbraw/zinc/77/04/59/361770459.db2.gz LRDFJHSTKVQKTH-RYUDHWBXSA-N 1 1 240.347 0.772 20 30 BCEDMO C#CCNC(=O)CC[N@H+](C(C)C)C1COC1 ZINC000295280190 166172334 /nfs/dbraw/zinc/17/23/34/166172334.db2.gz CYHWYZSNOWZSEW-UHFFFAOYSA-N 1 1 224.304 0.235 20 30 BCEDMO COCCC[N@@H+](CCO)Cc1ccc(C#N)cn1 ZINC000576644690 365648443 /nfs/dbraw/zinc/64/84/43/365648443.db2.gz LBBILWFNQSGPCQ-UHFFFAOYSA-N 1 1 249.314 0.784 20 30 BCEDMO C#CCNC(=O)CC[N@@H+]1CCC(=O)[C@@H](C)C1 ZINC000294338105 398261364 /nfs/dbraw/zinc/26/13/64/398261364.db2.gz AOILZKMUDNNPTI-JTQLQIEISA-N 1 1 222.288 0.037 20 30 BCEDMO C#CCNC(=O)CC[N@H+]1CCC(=O)[C@@H](C)C1 ZINC000294338105 398261367 /nfs/dbraw/zinc/26/13/67/398261367.db2.gz AOILZKMUDNNPTI-JTQLQIEISA-N 1 1 222.288 0.037 20 30 BCEDMO C[C@]1(F)C[NH2+]CCN(C(=O)C2(C#N)CCC2)C1 ZINC000602496572 349558890 /nfs/dbraw/zinc/55/88/90/349558890.db2.gz SXEZFYMXAPBNJI-NSHDSACASA-N 1 1 239.294 0.840 20 30 BCEDMO C[N@H+]1CCC[C@H](NC(=O)CC2(C#N)CC2)C1 ZINC000590221912 346850954 /nfs/dbraw/zinc/85/09/54/346850954.db2.gz NKFVWXGVLMTGTH-JTQLQIEISA-N 1 1 221.304 0.891 20 30 BCEDMO CC[C@@H](C#N)NC(=O)c1cc(C[NH+](C)C)on1 ZINC000344809881 398271316 /nfs/dbraw/zinc/27/13/16/398271316.db2.gz SXKJNULHHJZDRH-QMMMGPOBSA-N 1 1 236.275 0.768 20 30 BCEDMO C=CC[NH+](CC=C)CCN1CCCS1(=O)=O ZINC000583911237 342680223 /nfs/dbraw/zinc/68/02/23/342680223.db2.gz SDLJCDLQDWBHFK-UHFFFAOYSA-N 1 1 244.360 0.696 20 30 BCEDMO C=C[C@@](C)(O)C(=O)N(C)C[C@@H]1CCC[N@H+]1C ZINC000616384514 342749696 /nfs/dbraw/zinc/74/96/96/342749696.db2.gz RYACBIPKYPSMES-CMPLNLGQSA-N 1 1 226.320 0.476 20 30 BCEDMO C=C(C)CN(C)C(=O)[C@H]1C[N@H+](C)CCO1 ZINC000183058157 538965205 /nfs/dbraw/zinc/96/52/05/538965205.db2.gz WUIMJPMKFLOXJX-SNVBAGLBSA-N 1 1 212.293 0.352 20 30 BCEDMO C=C(C)CN(C)C(=O)[C@H]1C[N@@H+](C)CCO1 ZINC000183058157 538965207 /nfs/dbraw/zinc/96/52/07/538965207.db2.gz WUIMJPMKFLOXJX-SNVBAGLBSA-N 1 1 212.293 0.352 20 30 BCEDMO COC[C@H](O)C[N@@H+](C)[C@@H]1CCC[C@@H]1C#N ZINC000042504971 342777821 /nfs/dbraw/zinc/77/78/21/342777821.db2.gz OGERUGOISBODGK-GMTAPVOTSA-N 1 1 212.293 0.618 20 30 BCEDMO C=CCC[C@@H](CO)NC(=O)C[N@H+](C)C1CCC1 ZINC000630005070 361895579 /nfs/dbraw/zinc/89/55/79/361895579.db2.gz QHIILPHTIBOSJY-NSHDSACASA-N 1 1 240.347 0.914 20 30 BCEDMO CC#CC[C@@H](CO)NC(=O)C[N@@H+](C)C1CCC1 ZINC000630012553 361898351 /nfs/dbraw/zinc/89/83/51/361898351.db2.gz ZCDVSQKYYPYSCA-NSHDSACASA-N 1 1 238.331 0.361 20 30 BCEDMO CC[N@@H+](C)CCNc1ccncc1C#N ZINC000394420320 342790336 /nfs/dbraw/zinc/79/03/36/342790336.db2.gz BZYOUUWLEVLFES-UHFFFAOYSA-N 1 1 204.277 0.739 20 30 BCEDMO C=CC[C@@H](C)NC(=O)NCC(F)(F)C[NH3+] ZINC000418515833 192046131 /nfs/dbraw/zinc/04/61/31/192046131.db2.gz QNDHEQZPEDWWOE-SSDOTTSWSA-N 1 1 221.251 0.844 20 30 BCEDMO C=CC[N@@H+](C[C@H](C)CO)[C@H]1CCS(=O)(=O)C1 ZINC000678046459 488183158 /nfs/dbraw/zinc/18/31/58/488183158.db2.gz OIBQGRZPVNHTKE-QWRGUYRKSA-N 1 1 247.360 0.290 20 30 BCEDMO C=CC[N@H+](C[C@H](C)CO)[C@H]1CCS(=O)(=O)C1 ZINC000678046459 488183160 /nfs/dbraw/zinc/18/31/60/488183160.db2.gz OIBQGRZPVNHTKE-QWRGUYRKSA-N 1 1 247.360 0.290 20 30 BCEDMO C[C@H]1C[N@H+](CC2(CC#N)CC2)C[C@@H](CO)O1 ZINC000229962797 342859196 /nfs/dbraw/zinc/85/91/96/342859196.db2.gz BXJUICWHELIXOU-QWRGUYRKSA-N 1 1 224.304 0.762 20 30 BCEDMO C[C@H]1C[N@@H+](CC2(CC#N)CC2)C[C@@H](CO)O1 ZINC000229962797 342859197 /nfs/dbraw/zinc/85/91/97/342859197.db2.gz BXJUICWHELIXOU-QWRGUYRKSA-N 1 1 224.304 0.762 20 30 BCEDMO CCn1ccc(C[N@H+](C)CC(=O)NCC#N)c1 ZINC000616785490 398326650 /nfs/dbraw/zinc/32/66/50/398326650.db2.gz VCVLNXXAQBGMKX-UHFFFAOYSA-N 1 1 234.303 0.580 20 30 BCEDMO CCn1ccc(C[N@@H+](C)CC(=O)NCC#N)c1 ZINC000616785490 398326652 /nfs/dbraw/zinc/32/66/52/398326652.db2.gz VCVLNXXAQBGMKX-UHFFFAOYSA-N 1 1 234.303 0.580 20 30 BCEDMO CC#CCNC(=O)[C@H](C)[NH+]1CCSCC1 ZINC000154557358 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20 30 BCEDMO N#CCSCCC[N@@H+]1CC[C@H](CO)[C@@H](O)C1 ZINC000517778278 384506083 /nfs/dbraw/zinc/50/60/83/384506083.db2.gz TURHNHNXWVNQEQ-MNOVXSKESA-N 1 1 244.360 0.308 20 30 BCEDMO C[C@@H](CC#N)[N@H+](C)CCCN1C(=O)CNC1=O ZINC000161972403 384551340 /nfs/dbraw/zinc/55/13/40/384551340.db2.gz IQOKJESZDZTMCT-VIFPVBQESA-N 1 1 238.291 0.162 20 30 BCEDMO C[C@@H](CC#N)[N@@H+](C)CCCN1C(=O)CNC1=O ZINC000161972403 384551344 /nfs/dbraw/zinc/55/13/44/384551344.db2.gz IQOKJESZDZTMCT-VIFPVBQESA-N 1 1 238.291 0.162 20 30 BCEDMO C[N@H+](CCO)Cc1ccc(C#N)cc1[N+](=O)[O-] ZINC000564659950 384552059 /nfs/dbraw/zinc/55/20/59/384552059.db2.gz BQBBLRRNNQUQJM-UHFFFAOYSA-N 1 1 235.243 0.891 20 30 BCEDMO C[N@@H+](CCO)Cc1ccc(C#N)cc1[N+](=O)[O-] ZINC000564659950 384552064 /nfs/dbraw/zinc/55/20/64/384552064.db2.gz BQBBLRRNNQUQJM-UHFFFAOYSA-N 1 1 235.243 0.891 20 30 BCEDMO C=CCNC(=O)[C@H](C)[N@H+]1CC[C@@H](C)[C@H](O)C1 ZINC000299891208 384581865 /nfs/dbraw/zinc/58/18/65/384581865.db2.gz JZIQETCZGAWEOP-OUAUKWLOSA-N 1 1 226.320 0.380 20 30 BCEDMO Cc1nnc(NC(=O)[C@@H]2CN(C)CCO2)[nH]1 ZINC000081348122 384611139 /nfs/dbraw/zinc/61/11/39/384611139.db2.gz YHJKCMQWAWEZBD-ZETCQYMHSA-N 1 1 225.252 0.032 20 30 BCEDMO COCC[NH+]1CCN(c2ccnc(C#N)n2)CC1 ZINC000565222052 384620282 /nfs/dbraw/zinc/62/02/82/384620282.db2.gz MHWNHQLXRGASNK-UHFFFAOYSA-N 1 1 247.302 0.117 20 30 BCEDMO C[C@@H]1CN(Cc2ccc(C#N)o2)CC[N@@H+]1CCO ZINC000190243454 384832074 /nfs/dbraw/zinc/83/20/74/384832074.db2.gz JFBSGNSFYKZLSQ-LLVKDONJSA-N 1 1 249.314 0.650 20 30 BCEDMO C[C@@H]1CN(Cc2ccc(C#N)o2)CC[N@H+]1CCO ZINC000190243454 384832084 /nfs/dbraw/zinc/83/20/84/384832084.db2.gz JFBSGNSFYKZLSQ-LLVKDONJSA-N 1 1 249.314 0.650 20 30 BCEDMO C#CCNC(=O)CC[N@H+](CCOC)C1CC1 ZINC000491067904 384798983 /nfs/dbraw/zinc/79/89/83/384798983.db2.gz LETWKTCBDXQRLR-UHFFFAOYSA-N 1 1 224.304 0.237 20 30 BCEDMO C=C(C)CNC(=[NH2+])NCCN(CC)C1CC1 ZINC000104191646 384811670 /nfs/dbraw/zinc/81/16/70/384811670.db2.gz XPKXIKWDFYWSCY-UHFFFAOYSA-N 1 1 224.352 0.951 20 30 BCEDMO C#CC[N@H+](C)CCCNC(=O)N[C@H](C)CCO ZINC000297442786 384812143 /nfs/dbraw/zinc/81/21/43/384812143.db2.gz ZYVHMEKACXKIEG-LLVKDONJSA-N 1 1 241.335 0.012 20 30 BCEDMO C=C[C@H](O)C(=O)NC[C@@H]1CC[N@H+](CC(C)C)C1 ZINC000646903293 384850046 /nfs/dbraw/zinc/85/00/46/384850046.db2.gz GUORJYKNSMJHQX-RYUDHWBXSA-N 1 1 240.347 0.627 20 30 BCEDMO C[N@H+](Cc1cccc(C#N)c1)[C@@H]1CCNC1=O ZINC000178290710 384939477 /nfs/dbraw/zinc/93/94/77/384939477.db2.gz DXGWBGDYRPEIGW-GFCCVEGCSA-N 1 1 229.283 0.879 20 30 BCEDMO C[N@@H+](Cc1cccc(C#N)c1)[C@@H]1CCNC1=O ZINC000178290710 384939481 /nfs/dbraw/zinc/93/94/81/384939481.db2.gz DXGWBGDYRPEIGW-GFCCVEGCSA-N 1 1 229.283 0.879 20 30 BCEDMO C=CC[C@H](CO)Nc1nc(N(C)C)cc[nH+]1 ZINC000302163523 384975527 /nfs/dbraw/zinc/97/55/27/384975527.db2.gz ZEOMBXNSVBBEOO-SECBINFHSA-N 1 1 222.292 0.892 20 30 BCEDMO C#CC[N@@H+](C)CCCNC(=O)CSCC#N ZINC000293969197 533099129 /nfs/dbraw/zinc/09/91/29/533099129.db2.gz LTDPVLSBULNUPZ-UHFFFAOYSA-N 1 1 239.344 0.314 20 30 BCEDMO 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20 30 BCEDMO C#CC[N@H+](CC)[C@@H](C)C(=O)NC[C@H]1CCCO1 ZINC000490779584 388253531 /nfs/dbraw/zinc/25/35/31/388253531.db2.gz YINRECLGNMPOKL-NWDGAFQWSA-N 1 1 238.331 0.625 20 30 BCEDMO C#CC(C)(C)NC(=O)[C@@H]1C[N@H+](CC)CCO1 ZINC000490778299 388253616 /nfs/dbraw/zinc/25/36/16/388253616.db2.gz CXVOJESNUVHHNW-JTQLQIEISA-N 1 1 224.304 0.235 20 30 BCEDMO C#CC(C)(C)NC(=O)[C@@H]1C[N@@H+](CC)CCO1 ZINC000490778299 388253617 /nfs/dbraw/zinc/25/36/17/388253617.db2.gz CXVOJESNUVHHNW-JTQLQIEISA-N 1 1 224.304 0.235 20 30 BCEDMO C#CC[N@@H+](CC)CC(=O)N(C)CC1CC1 ZINC000490779451 388254403 /nfs/dbraw/zinc/25/44/03/388254403.db2.gz WJCWDXIXHCDTNJ-UHFFFAOYSA-N 1 1 208.305 0.810 20 30 BCEDMO C#CC[N@H+](CC)CC(=O)N(C)CC1CC1 ZINC000490779451 388254405 /nfs/dbraw/zinc/25/44/05/388254405.db2.gz WJCWDXIXHCDTNJ-UHFFFAOYSA-N 1 1 208.305 0.810 20 30 BCEDMO C#CC[N@H+](CC)C[C@H](O)COC1CCOCC1 ZINC000490819896 388254477 /nfs/dbraw/zinc/25/44/77/388254477.db2.gz LFIRRKRYBJAKHJ-LBPRGKRZSA-N 1 1 241.331 0.498 20 30 BCEDMO 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C=CCN(CC=C)C(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC000174369172 166330888 /nfs/dbraw/zinc/33/08/88/166330888.db2.gz SKFZGSGFBZPDPR-NSHDSACASA-N 1 1 224.304 0.518 20 30 BCEDMO C=CCN1CC[N@H+](CC=C)C[C@@H]1C(=O)N(C)C ZINC000268485275 166356396 /nfs/dbraw/zinc/35/63/96/166356396.db2.gz MJUSOLHXFKLXPT-GFCCVEGCSA-N 1 1 237.347 0.433 20 30 BCEDMO C=CCNC(=O)C[N@H+](CCCCO)C1CC1 ZINC000078801563 166365313 /nfs/dbraw/zinc/36/53/13/166365313.db2.gz BFQFWLJSFJRRGV-UHFFFAOYSA-N 1 1 226.320 0.526 20 30 BCEDMO C=CCNC(=O)C[N@@H+]1CCCC[C@H]1[C@@H](O)CC ZINC000078724653 166366221 /nfs/dbraw/zinc/36/62/21/166366221.db2.gz SIELPKLXGVISSZ-RYUDHWBXSA-N 1 1 240.347 0.914 20 30 BCEDMO C=CCNC(=O)[C@H](C)[N@@H+](C)C[C@@H]1CCOC1 ZINC000178756564 166387324 /nfs/dbraw/zinc/38/73/24/166387324.db2.gz NLYCWQVXPCKBOC-QWRGUYRKSA-N 1 1 226.320 0.645 20 30 BCEDMO C=C(C)[C@@H](CO)[N@@H+](C)C[C@H]1COCCO1 ZINC000661611997 411054620 /nfs/dbraw/zinc/05/46/20/411054620.db2.gz NOZBZHBNQDPFDF-WDEREUQCSA-N 1 1 215.293 0.271 20 30 BCEDMO C=CCC[C@H](O)C[N@H+](C)C[C@H]1COCCO1 ZINC000661602733 411016923 /nfs/dbraw/zinc/01/69/23/411016923.db2.gz DYADPWURMZDITN-RYUDHWBXSA-N 1 1 229.320 0.661 20 30 BCEDMO C=CCC[N@H+](C)C[C@@H](O)CN(C)CC ZINC000653635804 411153082 /nfs/dbraw/zinc/15/30/82/411153082.db2.gz DYFWMNUAJGYYBI-NSHDSACASA-N 1 1 200.326 0.807 20 30 BCEDMO C=CCCN(C)C[C@@H](O)C[N@@H+](C)CC ZINC000653635804 411153100 /nfs/dbraw/zinc/15/31/00/411153100.db2.gz DYFWMNUAJGYYBI-NSHDSACASA-N 1 1 200.326 0.807 20 30 BCEDMO C=CCCN(C)C[C@@H](O)C[N@H+](C)CC ZINC000653635804 411153102 /nfs/dbraw/zinc/15/31/02/411153102.db2.gz DYFWMNUAJGYYBI-NSHDSACASA-N 1 1 200.326 0.807 20 30 BCEDMO CC#CCNC(=O)NC[C@H]1CCC[N@@H+]1CC ZINC000642644059 411162260 /nfs/dbraw/zinc/16/22/60/411162260.db2.gz UBVMIWMZUIOOOO-LLVKDONJSA-N 1 1 223.320 0.793 20 30 BCEDMO N#Cc1ccnc(N2CC[N@H+]3C[C@H](O)C[C@H]3C2)c1 ZINC000405375111 411172277 /nfs/dbraw/zinc/17/22/77/411172277.db2.gz HFVABWKNZNOMNS-NWDGAFQWSA-N 1 1 244.298 0.208 20 30 BCEDMO C=CCNC(=O)C[N@H+](C[C@H](C)O)C1CC1 ZINC000653896288 411212625 /nfs/dbraw/zinc/21/26/25/411212625.db2.gz PDBZQAFXNPHPLV-VIFPVBQESA-N 1 1 212.293 0.134 20 30 BCEDMO C=C[C@H](CO)[NH2+]Cc1nc2ccc(OC)nc2[nH]1 ZINC000662168373 411372612 /nfs/dbraw/zinc/37/26/12/411372612.db2.gz CZTATHVVZHTJRR-MRVPVSSYSA-N 1 1 248.286 0.603 20 30 BCEDMO C[C@H](C(=O)N1CCOC[C@@H]1C#N)[NH+]1CC(C)C1 ZINC000579990719 411394938 /nfs/dbraw/zinc/39/49/38/411394938.db2.gz KVHGXTMEENKORY-MNOVXSKESA-N 1 1 237.303 0.078 20 30 BCEDMO C#CC(C)(C)[N@H+](C)CCCNS(=O)(=O)CC ZINC000491678873 411395668 /nfs/dbraw/zinc/39/56/68/411395668.db2.gz VQWQDGWKLJSHOK-UHFFFAOYSA-N 1 1 246.376 0.659 20 30 BCEDMO C=C(C)C[N@H+](C)C[C@@H](O)CC(=O)OCC ZINC000382550934 411395829 /nfs/dbraw/zinc/39/58/29/411395829.db2.gz UXDPXLLJIDLJJC-JTQLQIEISA-N 1 1 215.293 0.808 20 30 BCEDMO COCC#CC[N@H+]1CC[C@H](c2nccn2C)C1 ZINC000653590499 411425532 /nfs/dbraw/zinc/42/55/32/411425532.db2.gz FKBGQSMKTYFEMF-LBPRGKRZSA-N 1 1 233.315 0.859 20 30 BCEDMO C=CCCn1cc(C[NH2+][C@@H](C)CC(N)=O)nn1 ZINC000657401899 411496772 /nfs/dbraw/zinc/49/67/72/411496772.db2.gz HPHPNCUNGMFMOF-VIFPVBQESA-N 1 1 237.307 0.208 20 30 BCEDMO C=CCCS(=O)(=O)N[C@@H]1CC[N@H+](CCC)C1 ZINC000660025943 411529604 /nfs/dbraw/zinc/52/96/04/411529604.db2.gz CGHKOTGMLJCFJQ-LLVKDONJSA-N 1 1 246.376 0.966 20 30 BCEDMO C=CC[N@H+](CCN1CCOCC1)[C@H](C)COC ZINC000661243751 411735158 /nfs/dbraw/zinc/73/51/58/411735158.db2.gz MPVPXMSKAVPKEZ-CYBMUJFWSA-N 1 1 242.363 0.842 20 30 BCEDMO C=CCN(C[C@H](O)C[N@H+](C)CC)[C@H](C)COC ZINC000661239764 411740681 /nfs/dbraw/zinc/74/06/81/411740681.db2.gz JBPVWOLAELJWJV-CHWSQXEVSA-N 1 1 244.379 0.822 20 30 BCEDMO C=CC[N@H+](C[C@@H](O)COC)[C@@H](C)COC ZINC000661240922 411741605 /nfs/dbraw/zinc/74/16/05/411741605.db2.gz SXOMHXUAFFEHLH-WDEREUQCSA-N 1 1 217.309 0.517 20 30 BCEDMO C=CC[N@H+](CCC(=O)NC)[C@H](C)COC ZINC000661243646 411742436 /nfs/dbraw/zinc/74/24/36/411742436.db2.gz MBVQTKMHVKVEOT-SNVBAGLBSA-N 1 1 214.309 0.645 20 30 BCEDMO 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/nfs/dbraw/zinc/27/18/97/585271897.db2.gz UGFLHBRTGWCPGP-LLVKDONJSA-N 1 1 224.304 0.093 20 30 BCEDMO C#CCCC[N@@H+]1CCC[C@@H](S(N)(=O)=O)C1 ZINC000754110274 585278595 /nfs/dbraw/zinc/27/85/95/585278595.db2.gz YUZVIMDXYJIXEB-SNVBAGLBSA-N 1 1 230.333 0.153 20 30 BCEDMO CNC(=S)NN=C1C[N@H+](C(C)C)C[C@@H]1C ZINC000754253871 585281360 /nfs/dbraw/zinc/28/13/60/585281360.db2.gz HXTVWOJHYHWLLG-QMMMGPOBSA-N 1 1 228.365 0.796 20 30 BCEDMO CCn1ccnc1C=NN1CC[NH+](C)CC1 ZINC000755465320 585299900 /nfs/dbraw/zinc/29/99/00/585299900.db2.gz HAOHCMDXSBHNFI-UHFFFAOYSA-N 1 1 221.308 0.484 20 30 BCEDMO C[NH+]1CCN(N=CC2CCOCC2)CC1 ZINC000755465438 585300289 /nfs/dbraw/zinc/30/02/89/585300289.db2.gz IMYVGVWSDIQAPF-UHFFFAOYSA-N 1 1 211.309 0.646 20 30 BCEDMO CCON=Cc1cnc(N2CC[NH+](C)CC2)nc1 ZINC000755627315 585302560 /nfs/dbraw/zinc/30/25/60/585302560.db2.gz INTPQKNOWJLKEU-UHFFFAOYSA-N 1 1 249.318 0.599 20 30 BCEDMO C#CCOCCC(=O)N[C@@H]1CC[N@H+](C2CC2)C1 ZINC000755656759 585303560 /nfs/dbraw/zinc/30/35/60/585303560.db2.gz KNMJMKCIHHQXAR-LLVKDONJSA-N 1 1 236.315 0.379 20 30 BCEDMO C#CCOCCC(=O)OC[C@@H]1CCC[N@H+]1CC#C ZINC000756541500 585320900 /nfs/dbraw/zinc/32/09/00/585320900.db2.gz HXBYTWPPTBVJAR-ZDUSSCGKSA-N 1 1 249.310 0.667 20 30 BCEDMO C#CC[N@H+]1CCC[C@@H]1COC(=O)c1cocn1 ZINC000756545450 585320966 /nfs/dbraw/zinc/32/09/66/585320966.db2.gz SSKAEYYAOZFJKE-SNVBAGLBSA-N 1 1 234.255 0.929 20 30 BCEDMO C#CC[N@@H+]1CCC[C@@H]1COC(=O)c1cocn1 ZINC000756545450 585320967 /nfs/dbraw/zinc/32/09/67/585320967.db2.gz SSKAEYYAOZFJKE-SNVBAGLBSA-N 1 1 234.255 0.929 20 30 BCEDMO C#CCOCCC(=O)NCC[N@@H+]1CCC[C@H]1C ZINC000756810940 585323658 /nfs/dbraw/zinc/32/36/58/585323658.db2.gz YDHUAIWBDJBYLS-GFCCVEGCSA-N 1 1 238.331 0.627 20 30 BCEDMO C=C[C@@H](C)NC(=O)CC[NH+]1CCOCC1 ZINC000757008497 585326186 /nfs/dbraw/zinc/32/61/86/585326186.db2.gz BWZVHFXBICNHKE-SNVBAGLBSA-N 1 1 212.293 0.399 20 30 BCEDMO C#CCCCC(=O)N[C@H](C)[C@H]1C[N@H+](C)CCO1 ZINC000757978988 585347843 /nfs/dbraw/zinc/34/78/43/585347843.db2.gz HVGWHLSHVMPVSN-VXGBXAGGSA-N 1 1 238.331 0.625 20 30 BCEDMO C#CCCCC(=O)N[C@H](C)[C@H]1C[N@@H+](C)CCO1 ZINC000757978988 585347844 /nfs/dbraw/zinc/34/78/44/585347844.db2.gz HVGWHLSHVMPVSN-VXGBXAGGSA-N 1 1 238.331 0.625 20 30 BCEDMO C#CCNC(=S)NCCC[N@H+](C)CCOC ZINC000758189002 585351364 /nfs/dbraw/zinc/35/13/64/585351364.db2.gz JFBXZUCUGCOADQ-UHFFFAOYSA-N 1 1 243.376 0.052 20 30 BCEDMO C#CCNC(=S)NCCC[N@H+](C)C(C)C ZINC000758193322 585351491 /nfs/dbraw/zinc/35/14/91/585351491.db2.gz WSOAIHHPNASGFH-UHFFFAOYSA-N 1 1 227.377 0.814 20 30 BCEDMO C#CCNC(=S)N[C@H]1CCC[N@H+](C)C1 ZINC000758209472 585351895 /nfs/dbraw/zinc/35/18/95/585351895.db2.gz LFXXZYVGOHZJCP-VIFPVBQESA-N 1 1 211.334 0.178 20 30 BCEDMO C#CCNC(=S)N(C)[C@@H]1CC[N@H+](C2CC2)C1 ZINC000758230761 585352598 /nfs/dbraw/zinc/35/25/98/585352598.db2.gz QSYXZCWBBQHTLH-LLVKDONJSA-N 1 1 237.372 0.663 20 30 BCEDMO C#CCNC(=S)N[C@H]1CC[N@@H+](C)[C@@H](C)C1 ZINC000758248215 585353011 /nfs/dbraw/zinc/35/30/11/585353011.db2.gz UOSRUYWQPXQIGD-UWVGGRQHSA-N 1 1 225.361 0.566 20 30 BCEDMO C#CC[N@H+]1CCC[C@H]1C(=O)NC1CC=CC1 ZINC000760037425 585384616 /nfs/dbraw/zinc/38/46/16/585384616.db2.gz SLMHOVWLVFFKEO-LBPRGKRZSA-N 1 1 218.300 0.919 20 30 BCEDMO C#CC[N@@H+]1CCC[C@H]1C(=O)NC1CC=CC1 ZINC000760037425 585384617 /nfs/dbraw/zinc/38/46/17/585384617.db2.gz SLMHOVWLVFFKEO-LBPRGKRZSA-N 1 1 218.300 0.919 20 30 BCEDMO C#CCC[NH+]1CCN(CC(F)F)CC1 ZINC000760819402 585397927 /nfs/dbraw/zinc/39/79/27/585397927.db2.gz JKSPERVIIDWIDJ-UHFFFAOYSA-N 1 1 202.248 0.892 20 30 BCEDMO C=CCC[C@H](O)C[N@H+]1CCCNC(=O)C1 ZINC000760830572 585398253 /nfs/dbraw/zinc/39/82/53/585398253.db2.gz IJQBINJNGMJGGG-JTQLQIEISA-N 1 1 212.293 0.135 20 30 BCEDMO C#CCC[N@@H+]([C@H](C)CS(C)(=O)=O)C1CC1 ZINC000760839591 585398565 /nfs/dbraw/zinc/39/85/65/585398565.db2.gz FKLZMCOPOYZXJA-SNVBAGLBSA-N 1 1 229.345 0.907 20 30 BCEDMO C#CCC[N@H+]([C@H](C)CS(C)(=O)=O)C1CC1 ZINC000760839591 585398566 /nfs/dbraw/zinc/39/85/66/585398566.db2.gz FKLZMCOPOYZXJA-SNVBAGLBSA-N 1 1 229.345 0.907 20 30 BCEDMO C#CCNC(=O)[C@H](C)[N@H+]1CC[C@@H](C(F)F)C1 ZINC000761109882 585410190 /nfs/dbraw/zinc/41/01/90/585410190.db2.gz PXZCLOLYLXSNQI-DTWKUNHWSA-N 1 1 230.258 0.711 20 30 BCEDMO C#CCOCC[N@@H+](C)CC(=O)N(CC)CC ZINC000761115235 585410583 /nfs/dbraw/zinc/41/05/83/585410583.db2.gz PXFFUZSOFDPIFH-UHFFFAOYSA-N 1 1 226.320 0.436 20 30 BCEDMO C#CCOCC[N@H+](C)CC(=O)N(CC)CC ZINC000761115235 585410584 /nfs/dbraw/zinc/41/05/84/585410584.db2.gz PXFFUZSOFDPIFH-UHFFFAOYSA-N 1 1 226.320 0.436 20 30 BCEDMO C=CCN1CC(=O)N(CC[N@H+](C)C2CC2)C1=O ZINC000761148221 585411310 /nfs/dbraw/zinc/41/13/10/585411310.db2.gz AQHTYVWLQHXEQV-UHFFFAOYSA-N 1 1 237.303 0.531 20 30 BCEDMO C[NH+]1CCN(N=C2CCC(O)CC2)CC1 ZINC000761723645 585418002 /nfs/dbraw/zinc/41/80/02/585418002.db2.gz FRMNOSYEUWZYLU-UHFFFAOYSA-N 1 1 211.309 0.525 20 30 BCEDMO C[C@@H]1CC(=NN2CC[NH+](C)CC2)CN1C ZINC000761792732 585418550 /nfs/dbraw/zinc/41/85/50/585418550.db2.gz FWLUWNWJWBECMF-SNVBAGLBSA-N 1 1 210.325 0.314 20 30 BCEDMO C[C@@H]1CC(N=Nc2nccn(C)c2=O)C[N@H+]1C ZINC000761810981 585419391 /nfs/dbraw/zinc/41/93/91/585419391.db2.gz ANIADWKHPDGUOK-MRVPVSSYSA-N 1 1 235.291 0.272 20 30 BCEDMO COc1nccnc1N=NC1C[N@@H+](C)C[C@@H]1C ZINC000763409413 585447968 /nfs/dbraw/zinc/44/79/68/585447968.db2.gz YEJBABYFFVWXAG-QMMMGPOBSA-N 1 1 235.291 0.835 20 30 BCEDMO C#CCC[N@@H+](CC(=O)OC)C1CCOCC1 ZINC000764240511 585462635 /nfs/dbraw/zinc/46/26/35/585462635.db2.gz JCEGTTNVWHOPTG-UHFFFAOYSA-N 1 1 225.288 0.664 20 30 BCEDMO C#CCC[N@H+](CC(=O)OC)C1CCOCC1 ZINC000764240511 585462636 /nfs/dbraw/zinc/46/26/36/585462636.db2.gz JCEGTTNVWHOPTG-UHFFFAOYSA-N 1 1 225.288 0.664 20 30 BCEDMO C#CCN(CC)C(=O)[C@@H]1CCCC[N@H+]1C ZINC000764514246 585467242 /nfs/dbraw/zinc/46/72/42/585467242.db2.gz JOGLGLKFYYYJJK-NSHDSACASA-N 1 1 208.305 0.952 20 30 BCEDMO C#CCN(C(=O)N[C@@H]1CCC[N@H+](C)C1)C1CC1 ZINC000764683777 585470842 /nfs/dbraw/zinc/47/08/42/585470842.db2.gz KEXHSCXHZSXJGO-LLVKDONJSA-N 1 1 235.331 0.888 20 30 BCEDMO C=CCNC(=S)NN=C1CC[N@H+]2CCC[C@@H]12 ZINC000765552902 585489716 /nfs/dbraw/zinc/48/97/16/585489716.db2.gz GKGVZZUVQGBJJP-JTQLQIEISA-N 1 1 238.360 0.861 20 30 BCEDMO CN(C)C(=S)NN=C1CC[N@H+]2CCC[C@H]12 ZINC000765574564 585489939 /nfs/dbraw/zinc/48/99/39/585489939.db2.gz CEATYOWEPOYLQW-SECBINFHSA-N 1 1 226.349 0.647 20 30 BCEDMO C#CCCC[N@H+](C)C[C@@H](O)CN1CCOCC1 ZINC000766905245 585510951 /nfs/dbraw/zinc/51/09/51/585510951.db2.gz IMDCOIHZVIOOTA-CYBMUJFWSA-N 1 1 240.347 0.025 20 30 BCEDMO C#CCCC[N@@H+]1CCN(C(C)=O)C[C@H]1C ZINC000766905922 585511321 /nfs/dbraw/zinc/51/13/21/585511321.db2.gz NAYJXJOGEMBLIG-LLVKDONJSA-N 1 1 208.305 0.952 20 30 BCEDMO C#CCCC[N@@H+]1CCC[C@H]1CS(=O)(=O)NC ZINC000766915277 585511461 /nfs/dbraw/zinc/51/14/61/585511461.db2.gz BRTVHRCAZUALTE-NSHDSACASA-N 1 1 244.360 0.413 20 30 BCEDMO C#CCCC[N@@H+](C)CCS(=O)(=O)CC ZINC000766935906 585512100 /nfs/dbraw/zinc/51/21/00/585512100.db2.gz CBNHBWFNFJRDLP-UHFFFAOYSA-N 1 1 217.334 0.766 20 30 BCEDMO C#CCCC[N@H+](C)CCS(=O)(=O)CC ZINC000766935906 585512101 /nfs/dbraw/zinc/51/21/01/585512101.db2.gz CBNHBWFNFJRDLP-UHFFFAOYSA-N 1 1 217.334 0.766 20 30 BCEDMO C#CCCC[N@@H+]1CCOC[C@@H]1C[C@H](C)O ZINC000767032504 585512807 /nfs/dbraw/zinc/51/28/07/585512807.db2.gz XYBRVGMODHICIH-RYUDHWBXSA-N 1 1 211.305 0.872 20 30 BCEDMO C=C(C)[C@@H](CO)[N@H+](C)CC(C)(C)S(C)(=O)=O ZINC000767117573 585514564 /nfs/dbraw/zinc/51/45/64/585514564.db2.gz GKLQQULQKOETPP-SNVBAGLBSA-N 1 1 249.376 0.678 20 30 BCEDMO C=C(C)[C@@H](CO)[N@@H+](C)CC(C)(C)S(C)(=O)=O ZINC000767117573 585514565 /nfs/dbraw/zinc/51/45/65/585514565.db2.gz GKLQQULQKOETPP-SNVBAGLBSA-N 1 1 249.376 0.678 20 30 BCEDMO C[C@H](C#N)Oc1ccc(C[N@H+](C)CC(N)=O)cc1 ZINC000768242771 585534835 /nfs/dbraw/zinc/53/48/35/585534835.db2.gz BYHNDOOCAJWNGD-SNVBAGLBSA-N 1 1 247.298 0.895 20 30 BCEDMO C[C@H](C#N)Oc1ccc(C[N@@H+](C)CC(N)=O)cc1 ZINC000768242771 585534836 /nfs/dbraw/zinc/53/48/36/585534836.db2.gz BYHNDOOCAJWNGD-SNVBAGLBSA-N 1 1 247.298 0.895 20 30 BCEDMO C#CCC(C)(C)C(=O)NC[C@@]1(O)CC[N@H+](C)C1 ZINC000768444854 585538857 /nfs/dbraw/zinc/53/88/57/585538857.db2.gz ALSPNMIHICQFHE-ZDUSSCGKSA-N 1 1 238.331 0.219 20 30 BCEDMO C#CCOCCC(=O)N1C[C@@H](C)[N@H+](C)C[C@H]1C ZINC000768845378 585544662 /nfs/dbraw/zinc/54/46/62/585544662.db2.gz HZQBAVVAVMRFEM-VXGBXAGGSA-N 1 1 238.331 0.577 20 30 BCEDMO C#CCNC(=O)C[NH2+][C@@H](CCO)c1ccco1 ZINC000769219987 585551225 /nfs/dbraw/zinc/55/12/25/585551225.db2.gz GIFVCAKEELDWCY-JTQLQIEISA-N 1 1 236.271 0.042 20 30 BCEDMO C#C[C@@H](C)[N@@H+](C)Cc1ccn(C)c(=O)c1 ZINC000769962619 585567841 /nfs/dbraw/zinc/56/78/41/585567841.db2.gz GLMXGPBFOWKUGY-SNVBAGLBSA-N 1 1 204.273 0.839 20 30 BCEDMO C#CCCNC(=O)N[C@@H](C)[C@H]1C[N@H+](C)CCO1 ZINC000770015090 585569329 /nfs/dbraw/zinc/56/93/29/585569329.db2.gz HMGXMIZPZUBCBK-WDEREUQCSA-N 1 1 239.319 0.028 20 30 BCEDMO C#CCCNC(=O)N[C@@H](C)[C@H]1C[N@@H+](C)CCO1 ZINC000770015090 585569330 /nfs/dbraw/zinc/56/93/30/585569330.db2.gz HMGXMIZPZUBCBK-WDEREUQCSA-N 1 1 239.319 0.028 20 30 BCEDMO C#CCCNC(=O)N[C@H](C)[C@H]1C[N@H+](C)CCO1 ZINC000770015083 585569363 /nfs/dbraw/zinc/56/93/63/585569363.db2.gz HMGXMIZPZUBCBK-GHMZBOCLSA-N 1 1 239.319 0.028 20 30 BCEDMO C#CCCNC(=O)N[C@H](C)[C@H]1C[N@@H+](C)CCO1 ZINC000770015083 585569364 /nfs/dbraw/zinc/56/93/64/585569364.db2.gz HMGXMIZPZUBCBK-GHMZBOCLSA-N 1 1 239.319 0.028 20 30 BCEDMO C[C@@H]1[C@H](C)N(CC(=O)NCCC#N)CC[N@@H+]1C ZINC000771463833 585594285 /nfs/dbraw/zinc/59/42/85/585594285.db2.gz ZRPZJBJXUJAMEJ-MNOVXSKESA-N 1 1 238.335 0.041 20 30 BCEDMO NC(=O)CON=C1CC[N@H+](Cc2ccccc2)C1 ZINC000771575660 585597030 /nfs/dbraw/zinc/59/70/30/585597030.db2.gz VWGHUVVFPKRFLG-UHFFFAOYSA-N 1 1 247.298 0.750 20 30 BCEDMO NC(=O)CON=C1CC[N@@H+](Cc2ccccc2)C1 ZINC000771575660 585597031 /nfs/dbraw/zinc/59/70/31/585597031.db2.gz VWGHUVVFPKRFLG-UHFFFAOYSA-N 1 1 247.298 0.750 20 30 BCEDMO 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20 30 BCEDMO CC#CC[N@@H+]1CC[C@](C)(NC(=O)c2cocn2)C1 ZINC001046199694 710854692 /nfs/dbraw/zinc/85/46/92/710854692.db2.gz JMTQKELDAQWMKZ-ZDUSSCGKSA-N 1 1 247.298 0.892 20 30 BCEDMO CC#CC[N@H+]1CC[C@](C)(NC(=O)c2cocn2)C1 ZINC001046199694 710854694 /nfs/dbraw/zinc/85/46/94/710854694.db2.gz JMTQKELDAQWMKZ-ZDUSSCGKSA-N 1 1 247.298 0.892 20 30 BCEDMO C=CC[N@@H+]1CC[C@@](C)(NC(=O)c2ncc[nH]2)C1 ZINC001046301655 710859236 /nfs/dbraw/zinc/85/92/36/710859236.db2.gz SULSKIDQNNLSIC-GFCCVEGCSA-N 1 1 234.303 0.790 20 30 BCEDMO C=CC[N@@H+]1CC[C@](C)(NC(=O)c2cncnc2)C1 ZINC001046264347 710859256 /nfs/dbraw/zinc/85/92/56/710859256.db2.gz QBAMKFZPXBHFLK-ZDUSSCGKSA-N 1 1 246.314 0.857 20 30 BCEDMO C#CCC[N@@H+]1CC[C@@](C)(NC(=O)c2ncc[nH]2)C1 ZINC001046309011 710859503 /nfs/dbraw/zinc/85/95/03/710859503.db2.gz NERVFADOPPDBRS-CYBMUJFWSA-N 1 1 246.314 0.627 20 30 BCEDMO C#CC[N@@H+]1CC[C@](C)(NC(=O)[C@H]2[C@@H]3COC[C@@H]32)C1 ZINC001046537092 710861644 /nfs/dbraw/zinc/86/16/44/710861644.db2.gz 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C=CCONC[C@H](O)C[N@H+](C)C1CC1 ZINC000387211328 711041272 /nfs/dbraw/zinc/04/12/72/711041272.db2.gz QEXVXDURQAXBRT-JTQLQIEISA-N 1 1 200.282 0.149 20 30 BCEDMO C#C[C@@H](NCC[NH+]1CCCC1)[C@H]1CCCO1 ZINC000390369985 711114110 /nfs/dbraw/zinc/11/41/10/711114110.db2.gz VKFGSWKHDCUCGI-CHWSQXEVSA-N 1 1 222.332 0.853 20 30 BCEDMO C#C[C@@H](NCC[NH+]1CCCC1)[C@@H]1CCCO1 ZINC000390369986 711114226 /nfs/dbraw/zinc/11/42/26/711114226.db2.gz VKFGSWKHDCUCGI-OLZOCXBDSA-N 1 1 222.332 0.853 20 30 BCEDMO C#C[C@H]([NH2+]Cc1cnnn1C)[C@@H]1CCCO1 ZINC000390819808 711136531 /nfs/dbraw/zinc/13/65/31/711136531.db2.gz UWYABCIOHHZWEC-QWRGUYRKSA-N 1 1 220.276 0.086 20 30 BCEDMO C#CC[N@@H+](C)CCCNc1cc(=O)[nH]c(C)n1 ZINC000392766366 711152319 /nfs/dbraw/zinc/15/23/19/711152319.db2.gz IWGAFJIPJXJTCS-UHFFFAOYSA-N 1 1 234.303 0.858 20 30 BCEDMO C#CC[N@@H+]1CC[C@@]2(C1)CN(C(C)=O)C[C@@H](C)O2 ZINC001071107823 711167159 /nfs/dbraw/zinc/16/71/59/711167159.db2.gz ONXRJDUFZYRAMF-DGCLKSJQSA-N 1 1 236.315 0.331 20 30 BCEDMO 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20 30 BCEDMO C=CC[NH+]1CCC(C)(NC(=O)c2nc[nH]n2)CC1 ZINC001045592137 710839450 /nfs/dbraw/zinc/83/94/50/710839450.db2.gz PSQVUNYOXAEUCC-UHFFFAOYSA-N 1 1 249.318 0.575 20 30 BCEDMO C=CC[N@@H+]1CC[C@H](N2CCN(C(C)=O)CC2)C1 ZINC001045992505 710843541 /nfs/dbraw/zinc/84/35/41/710843541.db2.gz MVRVZRUVRMJRCP-ZDUSSCGKSA-N 1 1 237.347 0.411 20 30 BCEDMO C#CCC[N@@H+]1CC[C@H](N2CCN(C(C)=O)CC2)C1 ZINC001045991410 710843876 /nfs/dbraw/zinc/84/38/76/710843876.db2.gz ZAVXRBKHQXKQCG-AWEZNQCLSA-N 1 1 249.358 0.248 20 30 BCEDMO C#CCC[N@@H+]1CC[C@](C)(NC(=O)c2cn[nH]c2)C1 ZINC001046161404 710852533 /nfs/dbraw/zinc/85/25/33/710852533.db2.gz XSDZHNDWVKEZPL-ZDUSSCGKSA-N 1 1 246.314 0.627 20 30 BCEDMO C#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)C=C2CCC2)C1 ZINC001047344137 710871223 /nfs/dbraw/zinc/87/12/23/710871223.db2.gz CWBHREJBHNJASB-STQMWFEESA-N 1 1 248.326 0.233 20 30 BCEDMO C#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)C=C2CCC2)C1 ZINC001047344137 710871226 /nfs/dbraw/zinc/87/12/26/710871226.db2.gz 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711620610 /nfs/dbraw/zinc/62/06/10/711620610.db2.gz CBZKIGBZKOWAQN-SNVBAGLBSA-N 1 1 235.287 0.128 20 30 BCEDMO C=CC[N@H+]1CCC[C@H](NC(=O)[C@H]2CCOC2)C1 ZINC001006881798 711655760 /nfs/dbraw/zinc/65/57/60/711655760.db2.gz NQBORKCSDBOWMG-RYUDHWBXSA-N 1 1 238.331 0.790 20 30 BCEDMO C=CC[C@H](C)NC(=O)c1ncoc1C[NH3+] ZINC000721384684 711719383 /nfs/dbraw/zinc/71/93/83/711719383.db2.gz LHNUAADMXVBIJN-ZETCQYMHSA-N 1 1 209.249 0.828 20 30 BCEDMO C#CCC[N@@H+]1CCCN(C(=O)c2cn[nH]c2)CC1 ZINC000980755441 711748043 /nfs/dbraw/zinc/74/80/43/711748043.db2.gz FDCIRHBIWNLNNH-UHFFFAOYSA-N 1 1 246.314 0.581 20 30 BCEDMO C#CCNC(=O)C[N@@H+]1C[C@H](C)[C@@H](C)[C@@H]1C ZINC000399532172 711751708 /nfs/dbraw/zinc/75/17/08/711751708.db2.gz SQKOEKFJDAKSCC-AXFHLTTASA-N 1 1 208.305 0.712 20 30 BCEDMO C#CC[N@H+]1CCCN(C(=O)c2ncc[nH]2)CC1 ZINC000981119942 711752645 /nfs/dbraw/zinc/75/26/45/711752645.db2.gz NYVPXSUMIYPAFI-UHFFFAOYSA-N 1 1 232.287 0.191 20 30 BCEDMO C#CC[N@@H+]1CCCN(C(=O)c2ncc[nH]2)CC1 ZINC000981119942 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711957823 /nfs/dbraw/zinc/95/78/23/711957823.db2.gz PAPCDSANPOZQAT-GARJFASQSA-N 1 1 212.293 0.760 20 30 BCEDMO C#CC[N@H+]1CC[C@@H](N(C)C(=O)c2ccncc2)C1 ZINC001032860513 711965020 /nfs/dbraw/zinc/96/50/20/711965020.db2.gz DKRRDKBJMMMRKR-CYBMUJFWSA-N 1 1 243.310 0.861 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H](N(C)C(=O)c2ccncc2)C1 ZINC001032860513 711965021 /nfs/dbraw/zinc/96/50/21/711965021.db2.gz DKRRDKBJMMMRKR-CYBMUJFWSA-N 1 1 243.310 0.861 20 30 BCEDMO C#CC[N@H+]1CC[C@@H](N(C)C(=O)c2cccnc2)C1 ZINC001032864356 711965388 /nfs/dbraw/zinc/96/53/88/711965388.db2.gz LQNSWTBMWNJHRE-CYBMUJFWSA-N 1 1 243.310 0.861 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H](N(C)C(=O)c2cccnc2)C1 ZINC001032864356 711965389 /nfs/dbraw/zinc/96/53/89/711965389.db2.gz LQNSWTBMWNJHRE-CYBMUJFWSA-N 1 1 243.310 0.861 20 30 BCEDMO CC#CC[N@H+]1CC[C@@H](N(C)C(=O)c2cn[nH]c2)C1 ZINC001032932188 711968759 /nfs/dbraw/zinc/96/87/59/711968759.db2.gz PRXLTZOXLMOADK-GFCCVEGCSA-N 1 1 246.314 0.579 20 30 BCEDMO 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247.298 0.383 20 30 BCEDMO CC#CC[N@@H+]1CC[C@@H](N(CC)C(C)=O)C1 ZINC001033722937 712014499 /nfs/dbraw/zinc/01/44/99/712014499.db2.gz NETGXIDHQRXRIN-GFCCVEGCSA-N 1 1 208.305 0.952 20 30 BCEDMO C#CC[N@H+]1CC[C@H](N(CC)C(=O)c2cnco2)C1 ZINC001033908568 712026483 /nfs/dbraw/zinc/02/64/83/712026483.db2.gz VEHKGZCXUAENNP-NSHDSACASA-N 1 1 247.298 0.844 20 30 BCEDMO C#CC[N@@H+]1CC[C@H](N(CC)C(=O)c2cnco2)C1 ZINC001033908568 712026484 /nfs/dbraw/zinc/02/64/84/712026484.db2.gz VEHKGZCXUAENNP-NSHDSACASA-N 1 1 247.298 0.844 20 30 BCEDMO C#CC[N@H+]1CCCC[C@H](NC(=O)C(F)F)C1 ZINC001034062228 712038043 /nfs/dbraw/zinc/03/80/43/712038043.db2.gz FUKDXYNBTLUHTD-VIFPVBQESA-N 1 1 230.258 0.855 20 30 BCEDMO C#CC[N@@H+]1CCCC[C@H](NC(=O)C(F)F)C1 ZINC001034062228 712038046 /nfs/dbraw/zinc/03/80/46/712038046.db2.gz FUKDXYNBTLUHTD-VIFPVBQESA-N 1 1 230.258 0.855 20 30 BCEDMO C#CCC[N@H+]1C[C@](C)(CO)[C@](C)(CO)C1 ZINC000702236836 712043376 /nfs/dbraw/zinc/04/33/76/712043376.db2.gz DWYNVCNAPZUDQD-TXEJJXNPSA-N 1 1 211.305 0.323 20 30 BCEDMO C[N@H+]1C[C@@H]2CN(c3nccnc3C#N)C[C@]2(C)C1 ZINC000702406028 712050649 /nfs/dbraw/zinc/05/06/49/712050649.db2.gz WGQLFKOZRFZTHJ-MFKMUULPSA-N 1 1 243.314 0.736 20 30 BCEDMO C[N@H+]1C[C@@H]2CN(c3ncncc3C#N)C[C@]2(C)C1 ZINC000702405392 712050917 /nfs/dbraw/zinc/05/09/17/712050917.db2.gz PBUJSUGNASAVQW-YPMHNXCESA-N 1 1 243.314 0.736 20 30 BCEDMO C[N@H+]1C[C@@H]2CN(C(=O)CC#N)C[C@]2(C)C1 ZINC000702473620 712054678 /nfs/dbraw/zinc/05/46/78/712054678.db2.gz NIGPDERETVXHCI-KOLCDFICSA-N 1 1 207.277 0.310 20 30 BCEDMO C=CC[N@H+]1CCCC[C@@H](NC(=O)c2nnc[nH]2)C1 ZINC001034444483 712062674 /nfs/dbraw/zinc/06/26/74/712062674.db2.gz QKXGFVCMRNJKNT-SNVBAGLBSA-N 1 1 249.318 0.575 20 30 BCEDMO C=CC[N@@H+]1CCCC[C@@H](NC(=O)c2ncn[nH]2)C1 ZINC001034444483 712062675 /nfs/dbraw/zinc/06/26/75/712062675.db2.gz QKXGFVCMRNJKNT-SNVBAGLBSA-N 1 1 249.318 0.575 20 30 BCEDMO C=CC[N@H+]1CCCC[C@@H](NC(=O)c2ncn[nH]2)C1 ZINC001034444483 712062677 /nfs/dbraw/zinc/06/26/77/712062677.db2.gz QKXGFVCMRNJKNT-SNVBAGLBSA-N 1 1 249.318 0.575 20 30 BCEDMO C#CCNC(=O)Cn1cc[nH+]c1C1CC1 ZINC000704175233 712099960 /nfs/dbraw/zinc/09/99/60/712099960.db2.gz RADHCNKXUJZBLZ-UHFFFAOYSA-N 1 1 203.245 0.510 20 30 BCEDMO C#CCC[N@@H+]1CCO[C@H](CNC(=O)C2CC2)C1 ZINC001035273326 712124366 /nfs/dbraw/zinc/12/43/66/712124366.db2.gz MYQVEAJOQFNOBT-GFCCVEGCSA-N 1 1 236.315 0.237 20 30 BCEDMO C#CCC[N@H+]1CCO[C@H](CNC(=O)C2CC2)C1 ZINC001035273326 712124368 /nfs/dbraw/zinc/12/43/68/712124368.db2.gz MYQVEAJOQFNOBT-GFCCVEGCSA-N 1 1 236.315 0.237 20 30 BCEDMO C#CC1(O)CC[NH+](Cc2cc(=O)c(O)co2)CC1 ZINC000708152042 712183432 /nfs/dbraw/zinc/18/34/32/712183432.db2.gz LEANUCOEEDOHGW-UHFFFAOYSA-N 1 1 249.266 0.306 20 30 BCEDMO C#CCCS(=O)(=O)N[C@H]1CCC[N@@H+](C)C1 ZINC000710959142 712268456 /nfs/dbraw/zinc/26/84/56/712268456.db2.gz TVBGCMCPJRHJQF-JTQLQIEISA-N 1 1 230.333 0.023 20 30 BCEDMO C#CCCS(=O)(=O)N[C@H]1CCC[N@H+](C)C1 ZINC000710959142 712268458 /nfs/dbraw/zinc/26/84/58/712268458.db2.gz TVBGCMCPJRHJQF-JTQLQIEISA-N 1 1 230.333 0.023 20 30 BCEDMO C#CCCS(=O)(=O)NCC[N@H+](C)C1CC1 ZINC000711016451 712275203 /nfs/dbraw/zinc/27/52/03/712275203.db2.gz OQFKZMKPKBHZTI-UHFFFAOYSA-N 1 1 230.333 0.023 20 30 BCEDMO C[C@@H](C(N)=O)[N@H+](C)CCOc1ccccc1C#N ZINC000711158130 712286945 /nfs/dbraw/zinc/28/69/45/712286945.db2.gz QJFYSRJEBOSTDW-JTQLQIEISA-N 1 1 247.298 0.743 20 30 BCEDMO C[C@@H](C(N)=O)[N@@H+](C)CCOc1ccccc1C#N ZINC000711158130 712286947 /nfs/dbraw/zinc/28/69/47/712286947.db2.gz QJFYSRJEBOSTDW-JTQLQIEISA-N 1 1 247.298 0.743 20 30 BCEDMO C=CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)[C@H]2CCCO2)C1 ZINC001079392349 712347766 /nfs/dbraw/zinc/34/77/66/712347766.db2.gz YQVPVPFGXGQSPF-IJLUTSLNSA-N 1 1 238.331 0.788 20 30 BCEDMO C#CCC[N@@H+]1C[C@@H](C)[C@H](NC(=O)C2CC2)C1 ZINC001079337295 712348359 /nfs/dbraw/zinc/34/83/59/712348359.db2.gz UNHVKIKSKXFJQP-ZYHUDNBSSA-N 1 1 220.316 0.856 20 30 BCEDMO C#CCC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2cn[nH]c2)C1 ZINC001079451398 712348810 /nfs/dbraw/zinc/34/88/10/712348810.db2.gz AIQSKNZOQGFGDH-ZYHUDNBSSA-N 1 1 246.314 0.483 20 30 BCEDMO CC#CC[N@H+]1C[C@@H](C)[C@H](NC(=O)c2cn[nH]c2)C1 ZINC001079453241 712349032 /nfs/dbraw/zinc/34/90/32/712349032.db2.gz FSDMGDCPIGOJJZ-ZYHUDNBSSA-N 1 1 246.314 0.483 20 30 BCEDMO C#CC[N@H+]1C[C@@H](C)[C@H](NC(=O)c2cocn2)C1 ZINC001079487939 712349254 /nfs/dbraw/zinc/34/92/54/712349254.db2.gz ZVBSTWFVBXKROG-NXEZZACHSA-N 1 1 233.271 0.358 20 30 BCEDMO C#CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2cocn2)C1 ZINC001079487939 712349255 /nfs/dbraw/zinc/34/92/55/712349255.db2.gz ZVBSTWFVBXKROG-NXEZZACHSA-N 1 1 233.271 0.358 20 30 BCEDMO C#CC[N@H+]1C[C@@H](C)[C@H](NC(=O)c2ncc[nH]2)C1 ZINC001079671013 712349580 /nfs/dbraw/zinc/34/95/80/712349580.db2.gz OGTLHTYRKCVDOQ-NXEZZACHSA-N 1 1 232.287 0.093 20 30 BCEDMO C#CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2ncc[nH]2)C1 ZINC001079671013 712349581 /nfs/dbraw/zinc/34/95/81/712349581.db2.gz OGTLHTYRKCVDOQ-NXEZZACHSA-N 1 1 232.287 0.093 20 30 BCEDMO C=CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2cn(C)cn2)C1 ZINC001079569007 712349791 /nfs/dbraw/zinc/34/97/91/712349791.db2.gz UDGZUWZOFLLUHY-GHMZBOCLSA-N 1 1 248.330 0.656 20 30 BCEDMO C=CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2cn[nH]n2)C1 ZINC001080017711 712351430 /nfs/dbraw/zinc/35/14/30/712351430.db2.gz SWXOLOUECNAYKO-PSASIEDQSA-N 1 1 235.291 0.041 20 30 BCEDMO C=CC[N@H+]1C[C@@H](C)[C@H](NC(=O)c2cnn[nH]2)C1 ZINC001080017711 712351431 /nfs/dbraw/zinc/35/14/31/712351431.db2.gz SWXOLOUECNAYKO-PSASIEDQSA-N 1 1 235.291 0.041 20 30 BCEDMO C=CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2cnn[nH]2)C1 ZINC001080017711 712351433 /nfs/dbraw/zinc/35/14/33/712351433.db2.gz SWXOLOUECNAYKO-PSASIEDQSA-N 1 1 235.291 0.041 20 30 BCEDMO C#CC[N@H+]1C[C@@H](C)[C@H](NC(=O)c2oncc2C)C1 ZINC001080709743 712353914 /nfs/dbraw/zinc/35/39/14/712353914.db2.gz VHPHQXLMYWBFQI-GHMZBOCLSA-N 1 1 247.298 0.666 20 30 BCEDMO C#CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2oncc2C)C1 ZINC001080709743 712353915 /nfs/dbraw/zinc/35/39/15/712353915.db2.gz 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209.297 0.793 20 30 BCEDMO C#CC[C@@H](COC)[NH2+]C[C@@H](O)CN1CCCC1 ZINC000716826614 712576736 /nfs/dbraw/zinc/57/67/36/712576736.db2.gz AJIVLBKHKWSJKI-QWHCGFSZSA-N 1 1 240.347 0.071 20 30 BCEDMO C#CC[C@@H](COC)[NH2+]C[C@H](O)CN1CCCC1 ZINC000716826616 712577021 /nfs/dbraw/zinc/57/70/21/712577021.db2.gz AJIVLBKHKWSJKI-STQMWFEESA-N 1 1 240.347 0.071 20 30 BCEDMO C#CC[C@@H](COC)[NH2+]Cc1cn(C(C)C)nn1 ZINC000716844166 712578229 /nfs/dbraw/zinc/57/82/29/712578229.db2.gz GELGGYVPJDGSCU-NSHDSACASA-N 1 1 236.319 0.987 20 30 BCEDMO CCOC(=O)[C@H]1CCC[N@@H+](C[C@H](O)CC#N)C1 ZINC000809571146 712584298 /nfs/dbraw/zinc/58/42/98/712584298.db2.gz YAFMNPZVJXEWJG-WDEREUQCSA-N 1 1 240.303 0.536 20 30 BCEDMO COc1nccnc1N=NC1C[N@H+]2C[C@@H]1CCC2 ZINC000863108030 712619442 /nfs/dbraw/zinc/61/94/42/712619442.db2.gz IHLLAGPIJNIVLJ-VIFPVBQESA-N 1 1 247.302 0.979 20 30 BCEDMO C#CC[N@H+]1CCC[C@@H](Nc2ccnc(C#N)c2)C1 ZINC000884611644 712647814 /nfs/dbraw/zinc/64/78/14/712647814.db2.gz QQHFHXGXKGRKNB-CYBMUJFWSA-N 1 1 240.310 0.885 20 30 BCEDMO C#CC[C@@H](CO)[NH2+]Cc1csc(C)n1 ZINC000717766401 712674282 /nfs/dbraw/zinc/67/42/82/712674282.db2.gz WQIQRVWCUFANAM-VIFPVBQESA-N 1 1 210.302 0.925 20 30 BCEDMO C#CC[C@H](CO)[NH2+]Cc1csc(C)n1 ZINC000717766399 712674444 /nfs/dbraw/zinc/67/44/44/712674444.db2.gz WQIQRVWCUFANAM-SECBINFHSA-N 1 1 210.302 0.925 20 30 BCEDMO C#CC[C@H](CO)[NH2+]Cc1ncc(C)s1 ZINC000717828509 712681782 /nfs/dbraw/zinc/68/17/82/712681782.db2.gz HPYNQGORKMPONB-SECBINFHSA-N 1 1 210.302 0.925 20 30 BCEDMO C[C@@H](C#N)OCC[N@H+]1CCC[C@@H](O)[C@H]1C ZINC000718956317 712790165 /nfs/dbraw/zinc/79/01/65/712790165.db2.gz WSRVMCAKFHKXIS-HBNTYKKESA-N 1 1 212.293 0.760 20 30 BCEDMO C=CCOCC[N@H+]1CC[C@H](C2OCCO2)C1 ZINC000719091572 712796838 /nfs/dbraw/zinc/79/68/38/712796838.db2.gz OOIVGDCBIHGODB-NSHDSACASA-N 1 1 227.304 0.884 20 30 BCEDMO C#CC[N@H+](C)CCCNCc1cnc2n1CCC2 ZINC000719186182 712799298 /nfs/dbraw/zinc/79/92/98/712799298.db2.gz HKZVTWRNDDQQBP-UHFFFAOYSA-N 1 1 246.358 0.874 20 30 BCEDMO C#CC[N@@H+](C)CCCNCc1cnc2n1CCC2 ZINC000719186182 712799300 /nfs/dbraw/zinc/79/93/00/712799300.db2.gz HKZVTWRNDDQQBP-UHFFFAOYSA-N 1 1 246.358 0.874 20 30 BCEDMO C[C@H](C#N)C(=O)N1CC[C@@H]2[C@@H]1CCC[N@H+]2C ZINC000720819013 712868141 /nfs/dbraw/zinc/86/81/41/712868141.db2.gz XFQGFLKZDPWYKO-MXWKQRLJSA-N 1 1 221.304 0.841 20 30 BCEDMO C=CC[NH+]1CCN(c2ncccc2C(N)=O)CC1 ZINC000263789142 721863417 /nfs/dbraw/zinc/86/34/17/721863417.db2.gz HFMWWJVDFIPYTN-UHFFFAOYSA-N 1 1 246.314 0.489 20 30 BCEDMO C=CC[NH+]1CCN(c2cc(C)nc(C#N)n2)CC1 ZINC001165031426 721867616 /nfs/dbraw/zinc/86/76/16/721867616.db2.gz IOKBJQLIGHWCQY-UHFFFAOYSA-N 1 1 243.314 0.965 20 30 BCEDMO C[N@@H+]1CCCC[C@H]1C(=O)N(CC#N)CC#N ZINC000602087105 349434436 /nfs/dbraw/zinc/43/44/36/349434436.db2.gz UOLFGFIBPLHWGB-JTQLQIEISA-N 1 1 220.276 0.346 20 30 BCEDMO C[N@H+]1CCCC[C@H]1C(=O)N(CC#N)CC#N ZINC000602087105 349434437 /nfs/dbraw/zinc/43/44/37/349434437.db2.gz UOLFGFIBPLHWGB-JTQLQIEISA-N 1 1 220.276 0.346 20 30 BCEDMO CC(C)c1[nH+]ccn1CC(=O)N(C)CC#N ZINC000602087818 349435341 /nfs/dbraw/zinc/43/53/41/349435341.db2.gz ZRPGEPBKLWBQAI-UHFFFAOYSA-N 1 1 220.276 0.988 20 30 BCEDMO C[N@H+]1CC[C@@H](CC(=O)NCC(C)(C)C#N)C1 ZINC000602129297 349457474 /nfs/dbraw/zinc/45/74/74/349457474.db2.gz FVUPXLAQYKJGQA-JTQLQIEISA-N 1 1 223.320 0.994 20 30 BCEDMO C[N@H+]1CC[C@H](CC(=O)N2CC(CC#N)C2)C1 ZINC000602178959 349461561 /nfs/dbraw/zinc/46/15/61/349461561.db2.gz MBUMDZIMNKBFEQ-SNVBAGLBSA-N 1 1 221.304 0.700 20 30 BCEDMO CC(C)c1[nH+]ccn1CC(=O)N[C@@H](C#N)CO ZINC000602156927 349464547 /nfs/dbraw/zinc/46/45/47/349464547.db2.gz AYDVZPYSWSRRNC-VIFPVBQESA-N 1 1 236.275 0.007 20 30 BCEDMO COCCN(CC#N)C(=O)C[C@@H]1CC[N@@H+](C)C1 ZINC000602160450 349465491 /nfs/dbraw/zinc/46/54/91/349465491.db2.gz YNUQBKQLWFNSEM-NSHDSACASA-N 1 1 239.319 0.327 20 30 BCEDMO CC#CC[N@H+]1CC[C@H](N2CCCC2=O)C1 ZINC000270960542 398143301 /nfs/dbraw/zinc/14/33/01/398143301.db2.gz UZQWVHOWDMGKIB-NSHDSACASA-N 1 1 206.289 0.706 20 30 BCEDMO C=C(C)[C@H](CO)[N@H+]1CCO[C@@H](COC)C1 ZINC000649322062 398143774 /nfs/dbraw/zinc/14/37/74/398143774.db2.gz LUAYZMMOYJAPRN-MNOVXSKESA-N 1 1 215.293 0.271 20 30 BCEDMO C=C(C)[C@H](CO)[N@@H+]1CCO[C@@H](COC)C1 ZINC000649322062 398143778 /nfs/dbraw/zinc/14/37/78/398143778.db2.gz LUAYZMMOYJAPRN-MNOVXSKESA-N 1 1 215.293 0.271 20 30 BCEDMO C#CCC[NH+]1CCN(C[C@H](O)CCC=C)CC1 ZINC000271999935 398145015 /nfs/dbraw/zinc/14/50/15/398145015.db2.gz HDPSLAARHCHYPH-CQSZACIVSA-N 1 1 236.359 0.954 20 30 BCEDMO C=C(C)[C@H](CO)[N@H+]1CCO[C@H](COC)C1 ZINC000649322063 398144214 /nfs/dbraw/zinc/14/42/14/398144214.db2.gz LUAYZMMOYJAPRN-QWRGUYRKSA-N 1 1 215.293 0.271 20 30 BCEDMO C=C(C)[C@H](CO)[N@@H+]1CCO[C@H](COC)C1 ZINC000649322063 398144215 /nfs/dbraw/zinc/14/42/15/398144215.db2.gz LUAYZMMOYJAPRN-QWRGUYRKSA-N 1 1 215.293 0.271 20 30 BCEDMO C=C(C)[C@H](CO)[N@@H+]1CCO[C@](C)(COC)C1 ZINC000626175982 346814872 /nfs/dbraw/zinc/81/48/72/346814872.db2.gz CZOXCWJZNUWEQU-RYUDHWBXSA-N 1 1 229.320 0.661 20 30 BCEDMO 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C[C@@H]1CC[N@@H+](CC(=O)N2CC(C)(C#N)C2)C1 ZINC000580344818 398260674 /nfs/dbraw/zinc/26/06/74/398260674.db2.gz RBFFAWIDWHINHB-SNVBAGLBSA-N 1 1 221.304 0.700 20 30 BCEDMO N#CC1(C(=O)NCC(F)(F)C[NH3+])CCC1 ZINC000602486420 349568433 /nfs/dbraw/zinc/56/84/33/349568433.db2.gz QVWAASBSAHGEHL-UHFFFAOYSA-N 1 1 217.219 0.390 20 30 BCEDMO Cn1nccc1C[NH2+]Cc1cccc(C#N)n1 ZINC000602510767 349584943 /nfs/dbraw/zinc/58/49/43/349584943.db2.gz NRDDEBRDKYWBLI-UHFFFAOYSA-N 1 1 227.271 0.977 20 30 BCEDMO CC(=O)NCC[N@@H+](C)Cc1ccnc(C#N)c1 ZINC000308294286 346855498 /nfs/dbraw/zinc/85/54/98/346855498.db2.gz JDWYPQGZAJYBHI-UHFFFAOYSA-N 1 1 232.287 0.521 20 30 BCEDMO CC(=O)NCC[N@H+](C)Cc1ccnc(C#N)c1 ZINC000308294286 346855501 /nfs/dbraw/zinc/85/55/01/346855501.db2.gz JDWYPQGZAJYBHI-UHFFFAOYSA-N 1 1 232.287 0.521 20 30 BCEDMO C=CCC[C@@H](CO)NC(=O)[C@H]1CC[N@H+](C)C1 ZINC000320075887 342731863 /nfs/dbraw/zinc/73/18/63/342731863.db2.gz ARSXWYJEJYOSSC-QWRGUYRKSA-N 1 1 226.320 0.381 20 30 BCEDMO 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C=C(C)CN(CC)C(=O)C[N@H+](C)CCO ZINC000049633586 398332831 /nfs/dbraw/zinc/33/28/31/398332831.db2.gz CXCUAKISMFXYTP-UHFFFAOYSA-N 1 1 214.309 0.335 20 30 BCEDMO C=C(C)CN(CC)C(=O)C[N@@H+](C)CCO ZINC000049633586 398332832 /nfs/dbraw/zinc/33/28/32/398332832.db2.gz CXCUAKISMFXYTP-UHFFFAOYSA-N 1 1 214.309 0.335 20 30 BCEDMO C=CCN(CC=C)C(=O)C[N@H+](C)CCO ZINC000049633551 398332887 /nfs/dbraw/zinc/33/28/87/398332887.db2.gz XCLBSAFDRZIMTN-UHFFFAOYSA-N 1 1 212.293 0.111 20 30 BCEDMO C=CCN(CC=C)C(=O)C[N@@H+](C)CCO ZINC000049633551 398332888 /nfs/dbraw/zinc/33/28/88/398332888.db2.gz XCLBSAFDRZIMTN-UHFFFAOYSA-N 1 1 212.293 0.111 20 30 BCEDMO C[C@@H](CCC#N)C[N@H+]1CC[C@@H](S(N)(=O)=O)C1 ZINC000602626641 349663614 /nfs/dbraw/zinc/66/36/14/349663614.db2.gz MLZIRVJRCUQGOB-VHSXEESVSA-N 1 1 245.348 0.289 20 30 BCEDMO CN1CC[C@@H]([N@@H+](C)CCCSCC#N)C1=O ZINC000074991263 398334899 /nfs/dbraw/zinc/33/48/99/398334899.db2.gz OLFKDVZCNJWNPS-SNVBAGLBSA-N 1 1 241.360 0.796 20 30 BCEDMO CO[C@@H]1C[N@@H+](C[C@H](C)CCC#N)C[C@H]1O ZINC000602684370 349676251 /nfs/dbraw/zinc/67/62/51/349676251.db2.gz WTGRGMXQAJGLQR-GMTAPVOTSA-N 1 1 212.293 0.618 20 30 BCEDMO C[C@H](CCC#N)C[N@H+]1CC(=O)N[C@H](C)C1 ZINC000602685935 349677114 /nfs/dbraw/zinc/67/71/14/349677114.db2.gz TXZFEZGRDCUDIF-NXEZZACHSA-N 1 1 209.293 0.747 20 30 BCEDMO C[C@H](CCC#N)C[N@@H+]1CC(=O)N[C@H](C)C1 ZINC000602685935 349677115 /nfs/dbraw/zinc/67/71/15/349677115.db2.gz TXZFEZGRDCUDIF-NXEZZACHSA-N 1 1 209.293 0.747 20 30 BCEDMO C=C(C)C[N@@H+](C)CCS(=O)(=O)N(C)C ZINC000351761089 136252462 /nfs/dbraw/zinc/25/24/62/136252462.db2.gz WNNGPKQUCRMHCM-UHFFFAOYSA-N 1 1 220.338 0.386 20 30 BCEDMO C=C(C)C[N@H+](C)CCS(=O)(=O)N(C)C ZINC000351761089 136252463 /nfs/dbraw/zinc/25/24/63/136252463.db2.gz WNNGPKQUCRMHCM-UHFFFAOYSA-N 1 1 220.338 0.386 20 30 BCEDMO N#CC[C@]1(O)CC[N@@H+](Cc2ccc(=O)[nH]c2)C1 ZINC000602695078 349691559 /nfs/dbraw/zinc/69/15/59/349691559.db2.gz CPSNRDSZVZNHLI-LBPRGKRZSA-N 1 1 233.271 0.638 20 30 BCEDMO 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224.304 0.763 20 30 BCEDMO C=CCNC(=O)CN[C@H]1CC[N@H+](C)C(C)(C)C1 ZINC000623487260 362911619 /nfs/dbraw/zinc/91/16/19/362911619.db2.gz YXBYUCBPMLWXIF-NSHDSACASA-N 1 1 239.363 0.751 20 30 BCEDMO CCC[N@@H+](C)CC(C)(C)NCC(=O)NCC#N ZINC000595874090 348387258 /nfs/dbraw/zinc/38/72/58/348387258.db2.gz SRTWGSUQQPFDMZ-UHFFFAOYSA-N 1 1 240.351 0.336 20 30 BCEDMO CCCN(C)CC(C)(C)[NH2+]CC(=O)NCC#N ZINC000595874090 348387259 /nfs/dbraw/zinc/38/72/59/348387259.db2.gz SRTWGSUQQPFDMZ-UHFFFAOYSA-N 1 1 240.351 0.336 20 30 BCEDMO CCN(C[C@H](O)C[N@@H+](C)CCOC)[C@@H](C)C#N ZINC000595819635 348360134 /nfs/dbraw/zinc/36/01/34/348360134.db2.gz DIVKSOXDRUQJMF-NWDGAFQWSA-N 1 1 243.351 0.159 20 30 BCEDMO C=C[C@@H](O)C(=O)N1CC[N@H+](C)C[C@H]1C(C)C ZINC000669012577 490166118 /nfs/dbraw/zinc/16/61/18/490166118.db2.gz GIOAAFWYVLRNLV-WDEREUQCSA-N 1 1 226.320 0.332 20 30 BCEDMO C[C@@]1(C#N)CCN(C(=O)[C@@H]2CSC[NH2+]2)C1 ZINC000595980908 348416059 /nfs/dbraw/zinc/41/60/59/348416059.db2.gz LFXONWQAQUZFAN-WPRPVWTQSA-N 1 1 225.317 0.411 20 30 BCEDMO CC[N@H+]1CCCN(c2c(C#N)cnn2C)CC1 ZINC000596119752 348442987 /nfs/dbraw/zinc/44/29/87/348442987.db2.gz ODRDWWUDDROXCD-UHFFFAOYSA-N 1 1 233.319 0.824 20 30 BCEDMO Cn1ncc(C#N)c1N[C@@H]1CC[N@H+](C2CC2)C1 ZINC000596093037 348444942 /nfs/dbraw/zinc/44/49/42/348444942.db2.gz ZYXYIMJPLDKHIX-SNVBAGLBSA-N 1 1 231.303 0.940 20 30 BCEDMO Cn1ncc(C#N)c1N[C@H]1CCn2cc[nH+]c2C1 ZINC000596200606 348464565 /nfs/dbraw/zinc/46/45/65/348464565.db2.gz MSJDCIYIUOVJNU-JTQLQIEISA-N 1 1 242.286 0.915 20 30 BCEDMO C[N@@H+]1C[C@H]2CN(c3cc(C#N)cnn3)C[C@H]2C1 ZINC000596213948 348467475 /nfs/dbraw/zinc/46/74/75/348467475.db2.gz LLJYGMONPJMDLW-PHIMTYICSA-N 1 1 229.287 0.346 20 30 BCEDMO Cc1[nH+]ccn1CCNC(=O)[C@H](C)CC#N ZINC000597013719 348650966 /nfs/dbraw/zinc/65/09/66/348650966.db2.gz KLSIORCPSVRDGE-SECBINFHSA-N 1 1 220.276 0.858 20 30 BCEDMO COCC[N@@H+](C)CCNC(=O)[C@@H](C)CC#N ZINC000597087424 348656875 /nfs/dbraw/zinc/65/68/75/348656875.db2.gz BEBKVFAGXIVXBD-JTQLQIEISA-N 1 1 227.308 0.231 20 30 BCEDMO C[C@@H](CC#N)C(=O)N[C@H]1CCC[N@@H+](C)C1 ZINC000597162378 348667315 /nfs/dbraw/zinc/66/73/15/348667315.db2.gz IRMFUORNVWJJPI-UWVGGRQHSA-N 1 1 209.293 0.747 20 30 BCEDMO CC[N@H+]1CC[C@H](CNC(=O)[C@H](C)CC#N)C1 ZINC000596885308 348628782 /nfs/dbraw/zinc/62/87/82/348628782.db2.gz UMSCDZLTLRQTOW-GHMZBOCLSA-N 1 1 223.320 0.994 20 30 BCEDMO COCCN(CC#N)Cc1c[nH+]c(C)n1C ZINC000597144799 348670102 /nfs/dbraw/zinc/67/01/02/348670102.db2.gz BKUPOEHYSLOTOM-UHFFFAOYSA-N 1 1 222.292 0.701 20 30 BCEDMO C[C@H](CC#N)C(=O)NC[C@@H]1CCC[N@@H+](C)C1 ZINC000597179192 348680828 /nfs/dbraw/zinc/68/08/28/348680828.db2.gz HMGNLFJVWYARIQ-MNOVXSKESA-N 1 1 223.320 0.994 20 30 BCEDMO C=CCOCC(=O)N(C)C[C@H]1CCC[N@H+]1C ZINC000421703216 192374558 /nfs/dbraw/zinc/37/45/58/192374558.db2.gz LWQXCRIDIQBOIB-LLVKDONJSA-N 1 1 226.320 0.742 20 30 BCEDMO C[C@@H](CC#N)C(=O)N1CC[N@H+](CCO)[C@@H](C)C1 ZINC000597540510 348754162 /nfs/dbraw/zinc/75/41/62/348754162.db2.gz XLQAWLLNPOXOLB-QWRGUYRKSA-N 1 1 239.319 0.061 20 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349103564 /nfs/dbraw/zinc/10/35/64/349103564.db2.gz FSSJEWQLXNVDFF-GFCCVEGCSA-N 1 1 246.314 0.740 20 30 BCEDMO C#CCC[N@@H+]1CC[C@@H](N2CCCC2=O)C1 ZINC000270990672 192381452 /nfs/dbraw/zinc/38/14/52/192381452.db2.gz YABUSYLPAADTTE-LLVKDONJSA-N 1 1 206.289 0.706 20 30 BCEDMO N#Cc1ccnc(NCC[N@@H+]2CC[C@H](O)C2)c1 ZINC000599200101 349117535 /nfs/dbraw/zinc/11/75/35/349117535.db2.gz WRSRCCSYUSHPFF-NSHDSACASA-N 1 1 232.287 0.432 20 30 BCEDMO CC[N@H+](CCc1cn(C)nn1)C[C@@H](C)C#N ZINC000599276564 349138608 /nfs/dbraw/zinc/13/86/08/349138608.db2.gz AACALFXJUZFMOZ-JTQLQIEISA-N 1 1 221.308 0.839 20 30 BCEDMO CC[N@@H+](CCc1cn(C)nn1)C[C@@H](C)C#N ZINC000599276564 349138611 /nfs/dbraw/zinc/13/86/11/349138611.db2.gz AACALFXJUZFMOZ-JTQLQIEISA-N 1 1 221.308 0.839 20 30 BCEDMO C[C@H](O)CC[N@@H+](C)C[C@@H](O)CC1(C#N)CC1 ZINC000599299735 349141337 /nfs/dbraw/zinc/14/13/37/349141337.db2.gz JKAKMOWKESDDCT-QWRGUYRKSA-N 1 1 226.320 0.744 20 30 BCEDMO Cc1ccc(C[N@@H+]2C[C@H](O)C[C@H](O)C2)cc1C#N ZINC000599304754 349141899 /nfs/dbraw/zinc/14/18/99/349141899.db2.gz OEQGGUXYQYPKTF-OKILXGFUSA-N 1 1 246.310 0.794 20 30 BCEDMO C[C@@H](CC#N)[N@H+](C)C[C@@H](O)CC1(O)CCC1 ZINC000599313467 349146243 /nfs/dbraw/zinc/14/62/43/349146243.db2.gz ZJWKXLHUGXLYSD-QWRGUYRKSA-N 1 1 226.320 0.886 20 30 BCEDMO C[C@@H](CC#N)[N@@H+](C)C[C@@H](O)CC1(O)CCC1 ZINC000599313467 349146245 /nfs/dbraw/zinc/14/62/45/349146245.db2.gz ZJWKXLHUGXLYSD-QWRGUYRKSA-N 1 1 226.320 0.886 20 30 BCEDMO Cc1ccc(C[N@H+]2C[C@H](O)[C@H](CO)C2)cc1C#N ZINC000599438574 349178080 /nfs/dbraw/zinc/17/80/80/349178080.db2.gz PCIZNAYLLVAATH-KBPBESRZSA-N 1 1 246.310 0.652 20 30 BCEDMO CCOC(=O)C[C@@H](O)C[N@H+](C)CC(C)(C)C#N ZINC000599427180 349185423 /nfs/dbraw/zinc/18/54/23/349185423.db2.gz GIIZGQJYBASFML-SNVBAGLBSA-N 1 1 242.319 0.782 20 30 BCEDMO CCOC(=O)C[C@@H](O)C[N@@H+](C)CC(C)(C)C#N ZINC000599427180 349185425 /nfs/dbraw/zinc/18/54/25/349185425.db2.gz GIIZGQJYBASFML-SNVBAGLBSA-N 1 1 242.319 0.782 20 30 BCEDMO 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20 30 BCEDMO C#CCC[N@@H+]1CCC[C@]2(CNC(=O)O2)C1 ZINC000369037378 533050822 /nfs/dbraw/zinc/05/08/22/533050822.db2.gz WYPDDBIONABUGK-NSHDSACASA-N 1 1 208.261 0.584 20 30 BCEDMO COC[C@@H](CCO)[NH2+]Cc1nc(C#N)cs1 ZINC000336758585 384267165 /nfs/dbraw/zinc/26/71/65/384267165.db2.gz IHRNUSCSTWNOQM-MRVPVSSYSA-N 1 1 241.316 0.502 20 30 BCEDMO C#CCN1CCC([N@H+](C)C[C@H](C)O)CC1 ZINC000490631289 384282499 /nfs/dbraw/zinc/28/24/99/384282499.db2.gz UNWTVHSNBLRODR-NSHDSACASA-N 1 1 210.321 0.397 20 30 BCEDMO COc1ccc(C[N@@H+](C)CCC(N)=O)cc1C#N ZINC000286365407 384284154 /nfs/dbraw/zinc/28/41/54/384284154.db2.gz HRPOYWKYZRTGEM-UHFFFAOYSA-N 1 1 247.298 0.874 20 30 BCEDMO Cn1cc(C[N@@H+](C)CCC(N)=O)cc1C#N ZINC000289803246 384284820 /nfs/dbraw/zinc/28/48/20/384284820.db2.gz SMNSNRFRZFAEBE-UHFFFAOYSA-N 1 1 220.276 0.204 20 30 BCEDMO C#CCC[N@@H+]1CCc2nn(CC)c(=O)cc2C1 ZINC000371205264 533056321 /nfs/dbraw/zinc/05/63/21/533056321.db2.gz QAIXNNDEEPJZBI-UHFFFAOYSA-N 1 1 231.299 0.645 20 30 BCEDMO C#CCC[N@@H+]1C[C@@H]2CCC[C@@H]2[C@H]1C(N)=O ZINC000368972209 533057134 /nfs/dbraw/zinc/05/71/34/533057134.db2.gz FPTPBMQXAYMCSR-DCAQKATOSA-N 1 1 206.289 0.596 20 30 BCEDMO C#CCC[N@@H+]1C[C@@H](N2CCOCC2)C[C@H]1C ZINC000368510289 533057276 /nfs/dbraw/zinc/05/72/76/533057276.db2.gz DMSRSRGOWOUYIM-OLZOCXBDSA-N 1 1 222.332 0.805 20 30 BCEDMO C=CCNC(=O)[C@H](C)[NH2+][C@H]1CCC[C@H]1C#N ZINC000330364566 384369837 /nfs/dbraw/zinc/36/98/37/384369837.db2.gz RJZZHEVJQAOULK-DCAQKATOSA-N 1 1 221.304 0.959 20 30 BCEDMO C[C@@H]1CCNC(=O)[C@@H]1[NH2+]CC1(C#N)CC1 ZINC000335607864 384387198 /nfs/dbraw/zinc/38/71/98/384387198.db2.gz UYCLKPUCSUJTKV-RKDXNWHRSA-N 1 1 207.277 0.404 20 30 BCEDMO C#CCNC(=O)[C@@H](C)[N@@H+](C)C[C@H]1CCCCO1 ZINC000490850262 384437366 /nfs/dbraw/zinc/43/73/66/384437366.db2.gz AVPDEKLLZTZHCH-VXGBXAGGSA-N 1 1 238.331 0.625 20 30 BCEDMO C#CCCNC(=O)[C@H]1CCCc2[nH+]ccn21 ZINC000368142129 533065694 /nfs/dbraw/zinc/06/56/94/533065694.db2.gz ISAQRCSQPFRMJK-SNVBAGLBSA-N 1 1 217.272 0.900 20 30 BCEDMO C=CCC[C@H](O)C[N@@H+]1C[C@H](C)O[C@H](CO)C1 ZINC000249510002 384503183 /nfs/dbraw/zinc/50/31/83/384503183.db2.gz ZPQZMIWPGGZNMK-SRVKXCTJSA-N 1 1 229.320 0.395 20 30 BCEDMO C=CCC[C@H](O)C[N@H+]1C[C@H](CO)O[C@@H](C)C1 ZINC000249510000 384505177 /nfs/dbraw/zinc/50/51/77/384505177.db2.gz ZPQZMIWPGGZNMK-SDDRHHMPSA-N 1 1 229.320 0.395 20 30 BCEDMO C[C@H](O)C[N@H+]1CCN(CCCC#N)[C@H](C)C1 ZINC000249520724 384510470 /nfs/dbraw/zinc/51/04/70/384510470.db2.gz VETYFPUCVFWGLS-NEPJUHHUSA-N 1 1 225.336 0.677 20 30 BCEDMO C=CCC[C@@H](O)C[N@H+]1CCN2C(=O)NC[C@@H]2C1 ZINC000150879612 384515434 /nfs/dbraw/zinc/51/54/34/384515434.db2.gz UMONGUFFBFQJTA-GHMZBOCLSA-N 1 1 239.319 0.023 20 30 BCEDMO N#Cc1cncc(NCC[N@H+]2CCCOCC2)n1 ZINC000564892120 384586039 /nfs/dbraw/zinc/58/60/39/384586039.db2.gz QSLGWEJRZSHZOC-UHFFFAOYSA-N 1 1 247.302 0.482 20 30 BCEDMO C#CCN(CC#CC)C[C@@H](O)C[N@H+](C)CC ZINC000491381912 384609475 /nfs/dbraw/zinc/60/94/75/384609475.db2.gz GVVMQWVOFLUGNG-ZDUSSCGKSA-N 1 1 222.332 0.258 20 30 BCEDMO C=C(C)[C@H](CO)[N@@H+]1CC[C@@H](CS(C)(=O)=O)C1 ZINC000644765709 384622525 /nfs/dbraw/zinc/62/25/25/384622525.db2.gz DJYPHPWLLFNPRG-MNOVXSKESA-N 1 1 247.360 0.290 20 30 BCEDMO C=C(C)[C@H](CO)[N@H+]1CC[C@@H](CS(C)(=O)=O)C1 ZINC000644765709 384622535 /nfs/dbraw/zinc/62/25/35/384622535.db2.gz DJYPHPWLLFNPRG-MNOVXSKESA-N 1 1 247.360 0.290 20 30 BCEDMO CNC(=O)[C@@H]1CCC[N@@H+](CCCC#N)C1 ZINC000111268239 384599851 /nfs/dbraw/zinc/59/98/51/384599851.db2.gz UKAAROLVOFRNAC-SNVBAGLBSA-N 1 1 209.293 0.748 20 30 BCEDMO CNC(=O)[C@H]1CCC[N@@H+](CCCC#N)C1 ZINC000111268241 384599980 /nfs/dbraw/zinc/59/99/80/384599980.db2.gz UKAAROLVOFRNAC-JTQLQIEISA-N 1 1 209.293 0.748 20 30 BCEDMO C#CCN(C)CCCNC(=[NH2+])N[C@@H](C)CC ZINC000491384824 384654704 /nfs/dbraw/zinc/65/47/04/384654704.db2.gz PTDFHYXFMVGAOI-NSHDSACASA-N 1 1 224.352 0.854 20 30 BCEDMO CC#CCC[N@@H+](C)CC(=O)N1CCOCC1 ZINC000155072040 384691502 /nfs/dbraw/zinc/69/15/02/384691502.db2.gz HEAUCKNWSXQOKW-UHFFFAOYSA-N 1 1 224.304 0.190 20 30 BCEDMO C#CCNC(=O)CC[N@@H+]1CCC[C@@H](CO)[C@@H]1C ZINC000491788567 384716352 /nfs/dbraw/zinc/71/63/52/384716352.db2.gz XWJSXYGBKBUZNY-RYUDHWBXSA-N 1 1 238.331 0.219 20 30 BCEDMO CC#CCN(C)C(=O)NC[C@H]1CCC[N@H+]1C ZINC000297402999 384808126 /nfs/dbraw/zinc/80/81/26/384808126.db2.gz XRYCECGSWZIBMB-LLVKDONJSA-N 1 1 223.320 0.745 20 30 BCEDMO C=CC[C@H](CO)[NH2+]Cc1ncnn1CC ZINC000320280012 384887005 /nfs/dbraw/zinc/88/70/05/384887005.db2.gz OEMWJXRFYXAVRV-SECBINFHSA-N 1 1 210.281 0.325 20 30 BCEDMO Cc1ccnc(NC[C@]2(O)CC[N@H+](C)C2)c1C#N ZINC000358327084 384955208 /nfs/dbraw/zinc/95/52/08/384955208.db2.gz WRSZVBXLLCWRIQ-CYBMUJFWSA-N 1 1 246.314 0.740 20 30 BCEDMO CN(CCC#N)CCC[NH+]1CCOCC1 ZINC000177185972 384897871 /nfs/dbraw/zinc/89/78/71/384897871.db2.gz QJHUSWUPEFDJMG-UHFFFAOYSA-N 1 1 211.309 0.554 20 30 BCEDMO C[N@H+](CCC#N)CCC(=O)N1CCOCC1 ZINC000177187979 384898453 /nfs/dbraw/zinc/89/84/53/384898453.db2.gz AQTBNQQCEGTTCM-UHFFFAOYSA-N 1 1 225.292 0.081 20 30 BCEDMO C[N@@H+](CCC#N)CCC(=O)N1CCOCC1 ZINC000177187979 384898461 /nfs/dbraw/zinc/89/84/61/384898461.db2.gz AQTBNQQCEGTTCM-UHFFFAOYSA-N 1 1 225.292 0.081 20 30 BCEDMO CC(C)[N@@H+](CC(=O)NCC#N)C1CCOCC1 ZINC000119623594 384908210 /nfs/dbraw/zinc/90/82/10/384908210.db2.gz CMGNMQDDZVAPGR-UHFFFAOYSA-N 1 1 239.319 0.516 20 30 BCEDMO C[N@@H+]1CCN(C(=O)CSCC#N)CC1(C)C ZINC000559258612 384911113 /nfs/dbraw/zinc/91/11/13/384911113.db2.gz UXHWBZXNCHATQH-UHFFFAOYSA-N 1 1 241.360 0.796 20 30 BCEDMO C[N@H+]1CCN(C(=O)CSCC#N)CC1(C)C ZINC000559258612 384911120 /nfs/dbraw/zinc/91/11/20/384911120.db2.gz UXHWBZXNCHATQH-UHFFFAOYSA-N 1 1 241.360 0.796 20 30 BCEDMO C#CC[N@@H+](C)CCCNC(=O)CC(C)(C)C#N ZINC000293861301 533098342 /nfs/dbraw/zinc/09/83/42/533098342.db2.gz BDLHJBHIFKDGNO-UHFFFAOYSA-N 1 1 235.331 0.998 20 30 BCEDMO C=CCNC(=O)[C@H](C)[N@@H+](C)C[C@H]1CCCO1 ZINC000245384001 384965159 /nfs/dbraw/zinc/96/51/59/384965159.db2.gz SVIQARWVTKJAOQ-WDEREUQCSA-N 1 1 226.320 0.788 20 30 BCEDMO C#CC[N@@H+](C)CCCNC(=O)N1CCCC1 ZINC000296660911 533100325 /nfs/dbraw/zinc/10/03/25/533100325.db2.gz UXFAHHMJSWDSEI-UHFFFAOYSA-N 1 1 223.320 0.747 20 30 BCEDMO C[N@H+](CCCO)CC(=O)Nc1ccc(C#N)cc1 ZINC000302437650 384976824 /nfs/dbraw/zinc/97/68/24/384976824.db2.gz NDFNNGVGWPTJHH-UHFFFAOYSA-N 1 1 247.298 0.811 20 30 BCEDMO C[N@@H+](CCCO)CC(=O)Nc1ccc(C#N)cc1 ZINC000302437650 384976830 /nfs/dbraw/zinc/97/68/30/384976830.db2.gz NDFNNGVGWPTJHH-UHFFFAOYSA-N 1 1 247.298 0.811 20 30 BCEDMO CCc1cc(N2CCN(CC#N)CC2)nc(C)[nH+]1 ZINC000088760000 385005574 /nfs/dbraw/zinc/00/55/74/385005574.db2.gz MSURXTKHIWVHAI-UHFFFAOYSA-N 1 1 245.330 0.993 20 30 BCEDMO C=C(C)CN(CC)C(=O)[C@H](C)[N@H+]1CC[C@@H](O)C1 ZINC000245501455 385014292 /nfs/dbraw/zinc/01/42/92/385014292.db2.gz ATQASYILKRPARR-NWDGAFQWSA-N 1 1 240.347 0.866 20 30 BCEDMO C#CCNC(=O)[C@@H]1CCc2c[nH+]c(C)n2C1 ZINC000491181651 385056157 /nfs/dbraw/zinc/05/61/57/385056157.db2.gz VFPVPCGKDLXRNO-SNVBAGLBSA-N 1 1 217.272 0.503 20 30 BCEDMO C#CC[N@H+](C)CCCNC(=O)N[C@@H](C)CCO ZINC000297442788 533103102 /nfs/dbraw/zinc/10/31/02/533103102.db2.gz ZYVHMEKACXKIEG-NSHDSACASA-N 1 1 241.335 0.012 20 30 BCEDMO C[C@@H](O)C[N@H+](CCO)Cc1ccccc1C#N ZINC000289372391 385074127 /nfs/dbraw/zinc/07/41/27/385074127.db2.gz BLFPMXSTXVRCAZ-LLVKDONJSA-N 1 1 234.299 0.733 20 30 BCEDMO C[C@@H](O)C[N@@H+](CCO)Cc1ccccc1C#N ZINC000289372391 385074143 /nfs/dbraw/zinc/07/41/43/385074143.db2.gz BLFPMXSTXVRCAZ-LLVKDONJSA-N 1 1 234.299 0.733 20 30 BCEDMO C=C[C@H](O)C(=O)N(C)CCCn1cc[nH+]c1C ZINC000646931235 385076110 /nfs/dbraw/zinc/07/61/10/385076110.db2.gz YDGVWBXLEVYJFP-NSHDSACASA-N 1 1 237.303 0.587 20 30 BCEDMO C#CC(C)(C)[N@H+](C)CCN1CCCS1(=O)=O ZINC000491167367 385033851 /nfs/dbraw/zinc/03/38/51/385033851.db2.gz XQZJVIFBYYSSLP-UHFFFAOYSA-N 1 1 244.360 0.366 20 30 BCEDMO C#CC(C)(C)[N@@H+](C)CCN1CCCS1(=O)=O ZINC000491167367 385033858 /nfs/dbraw/zinc/03/38/58/385033858.db2.gz XQZJVIFBYYSSLP-UHFFFAOYSA-N 1 1 244.360 0.366 20 30 BCEDMO N#Cc1cnc(NCC[N@H+]2CCCOCC2)cn1 ZINC000188492757 385037407 /nfs/dbraw/zinc/03/74/07/385037407.db2.gz JSAMSHYVVBQAAY-UHFFFAOYSA-N 1 1 247.302 0.482 20 30 BCEDMO N#Cc1cnccc1N1CCC[N@H+](CCO)CC1 ZINC000364910177 385130731 /nfs/dbraw/zinc/13/07/31/385130731.db2.gz UMHNPVRWQXMHMH-UHFFFAOYSA-N 1 1 246.314 0.458 20 30 BCEDMO C[C@H](C#N)SC[C@@H]1C[N@H+](C)CCO1 ZINC000306563215 385092018 /nfs/dbraw/zinc/09/20/18/385092018.db2.gz DCHNZTDLUZHWBA-BDAKNGLRSA-N 1 1 200.307 0.962 20 30 BCEDMO C[C@H](C#N)SC[C@@H]1C[N@@H+](C)CCO1 ZINC000306563215 385092023 /nfs/dbraw/zinc/09/20/23/385092023.db2.gz DCHNZTDLUZHWBA-BDAKNGLRSA-N 1 1 200.307 0.962 20 30 BCEDMO C[C@@H](C#N)SC[C@@H]1C[N@H+](C)CCO1 ZINC000306563218 385092712 /nfs/dbraw/zinc/09/27/12/385092712.db2.gz DCHNZTDLUZHWBA-IUCAKERBSA-N 1 1 200.307 0.962 20 30 BCEDMO C[C@@H](C#N)SC[C@@H]1C[N@@H+](C)CCO1 ZINC000306563218 385092718 /nfs/dbraw/zinc/09/27/18/385092718.db2.gz DCHNZTDLUZHWBA-IUCAKERBSA-N 1 1 200.307 0.962 20 30 BCEDMO C[C@H](C#N)C(=O)NCC[N@H+]1CC[C@H](C)C1 ZINC000530820508 385100642 /nfs/dbraw/zinc/10/06/42/385100642.db2.gz WVRFQXDNXMFHEP-VHSXEESVSA-N 1 1 209.293 0.604 20 30 BCEDMO CC[C@H]1C[N@H+](C)CCN1C(=O)[C@H](C)C#N ZINC000557918159 385233700 /nfs/dbraw/zinc/23/37/00/385233700.db2.gz NKYGCAJIACBREA-ZJUUUORDSA-N 1 1 209.293 0.699 20 30 BCEDMO CC[C@H]1C[N@@H+](C)CCN1C(=O)[C@H](C)C#N ZINC000557918159 385233703 /nfs/dbraw/zinc/23/37/03/385233703.db2.gz NKYGCAJIACBREA-ZJUUUORDSA-N 1 1 209.293 0.699 20 30 BCEDMO C=C(Cl)CNC(=O)[C@@H]1CSC[NH2+]1 ZINC000157656418 385242114 /nfs/dbraw/zinc/24/21/14/385242114.db2.gz IRCWHTJPRNRGGE-LURJTMIESA-N 1 1 206.698 0.518 20 30 BCEDMO COCC#CCN1CC[C@@H]2C[N@@H+](C)C[C@H]21 ZINC000644730655 385259161 /nfs/dbraw/zinc/25/91/61/385259161.db2.gz CBUVULPQUSHABJ-VXGBXAGGSA-N 1 1 208.305 0.272 20 30 BCEDMO CNC(=O)N[C@@H]1CC[N@H+]([C@@H]2CC[C@@H](C#N)C2)C1 ZINC000407993560 385329331 /nfs/dbraw/zinc/32/93/31/385329331.db2.gz QEAVGMUESQSPPP-GMTAPVOTSA-N 1 1 236.319 0.682 20 30 BCEDMO C[C@@H]1C[N@H+]([C@H]2CC[C@H](C#N)C2)C[C@H]1C(N)=O ZINC000407995939 385338526 /nfs/dbraw/zinc/33/85/26/385338526.db2.gz JPNBXZZWQRULSQ-VPOLOUISSA-N 1 1 221.304 0.732 20 30 BCEDMO C[N@H+]([C@@H]1COC[C@H]1O)[C@H]1CC[C@@H](C#N)C1 ZINC000407997852 385344878 /nfs/dbraw/zinc/34/48/78/385344878.db2.gz OPSPYUXHEXPDJA-LMLFDSFASA-N 1 1 210.277 0.370 20 30 BCEDMO C#C[C@H](C)N(C)C(=O)[C@H]1C[N@H+](CC)CCO1 ZINC000491666334 385420377 /nfs/dbraw/zinc/42/03/77/385420377.db2.gz VVJORCKGIIQUFW-WDEREUQCSA-N 1 1 224.304 0.187 20 30 BCEDMO C#C[C@H](C)N(C)C(=O)[C@H]1C[N@@H+](CC)CCO1 ZINC000491666334 385420381 /nfs/dbraw/zinc/42/03/81/385420381.db2.gz VVJORCKGIIQUFW-WDEREUQCSA-N 1 1 224.304 0.187 20 30 BCEDMO CN1CCC[C@H]1CNC(=[NH2+])Nc1ccccn1 ZINC000170909551 385455282 /nfs/dbraw/zinc/45/52/82/385455282.db2.gz VVXVKRZDWAGANN-JTQLQIEISA-N 1 1 233.319 0.902 20 30 BCEDMO C#CCN(CC#C)CC[N@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000375001843 533120116 /nfs/dbraw/zinc/12/01/16/533120116.db2.gz 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ZINC000454448111 388118379 /nfs/dbraw/zinc/11/83/79/388118379.db2.gz WGNOPDCUQYSUIS-UHFFFAOYSA-N 1 1 243.351 0.830 20 30 BCEDMO CC(C)[N@@H+](C)CCNC(=O)[C@@]1(C#N)C[C@H]1C ZINC000448979043 388124773 /nfs/dbraw/zinc/12/47/73/388124773.db2.gz FQONLKCNQGHZDL-ZYHUDNBSSA-N 1 1 223.320 0.993 20 30 BCEDMO C#CC[N@@H+](CC)CC(=O)NC1(C#N)CCC1 ZINC000490712364 388248732 /nfs/dbraw/zinc/24/87/32/388248732.db2.gz DRYXKTXEPSHMLP-UHFFFAOYSA-N 1 1 219.288 0.504 20 30 BCEDMO C#CC[N@H+](CC)CC(=O)NC1(C#N)CCC1 ZINC000490712364 388248733 /nfs/dbraw/zinc/24/87/33/388248733.db2.gz DRYXKTXEPSHMLP-UHFFFAOYSA-N 1 1 219.288 0.504 20 30 BCEDMO C#CC[N@@H+](CC#CC)C[C@@H](O)Cn1cccn1 ZINC000490715586 388249414 /nfs/dbraw/zinc/24/94/14/388249414.db2.gz XNGZYWKISVWJMI-CYBMUJFWSA-N 1 1 231.299 0.203 20 30 BCEDMO C#CC[N@H+](CC#CC)C[C@@H](O)Cn1cccn1 ZINC000490715586 388249416 /nfs/dbraw/zinc/24/94/16/388249416.db2.gz XNGZYWKISVWJMI-CYBMUJFWSA-N 1 1 231.299 0.203 20 30 BCEDMO C#CC[N@@H+](CC)[C@@H](C)C(=O)NC1(C#N)CCC1 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ZINC000490851002 388256663 /nfs/dbraw/zinc/25/66/63/388256663.db2.gz DNBATCZOLOSXDH-VIFPVBQESA-N 1 1 225.292 0.176 20 30 BCEDMO C[C@@H](CO)[N@@H+](C)CCCSCC#N ZINC000163163859 388257817 /nfs/dbraw/zinc/25/78/17/388257817.db2.gz IGZPHMSTFKNTDD-VIFPVBQESA-N 1 1 202.323 0.946 20 30 BCEDMO C#CCNC(=O)N1C[C@H](C)[N@@H+](CC)C[C@H]1C ZINC000490893157 388258195 /nfs/dbraw/zinc/25/81/95/388258195.db2.gz RPRYTYBAQXBCQQ-WDEREUQCSA-N 1 1 223.320 0.744 20 30 BCEDMO C#CC[N@@H+]1CCC[C@H]1COC(=O)COCC ZINC000490616917 388243110 /nfs/dbraw/zinc/24/31/10/388243110.db2.gz MGUCFPCVLJZPHV-NSHDSACASA-N 1 1 225.288 0.664 20 30 BCEDMO C=C(C)CC[N@@H+]1C[C@@H](O)C[C@@H]1C(=O)OC ZINC000164828410 388248251 /nfs/dbraw/zinc/24/82/51/388248251.db2.gz GVOAVUKPTKXLTE-VHSXEESVSA-N 1 1 213.277 0.561 20 30 BCEDMO C#C[C@H](NC(=O)[C@H]1C[N@H+](C)CCO1)C(C)(C)C ZINC000491263691 388280934 /nfs/dbraw/zinc/28/09/34/388280934.db2.gz BEKOWFNEJVPYSP-MNOVXSKESA-N 1 1 238.331 0.481 20 30 BCEDMO 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224.348 0.787 20 30 BCEDMO CC#CCCN1C[C@@H](C)[N@@H+](CCO)[C@@H](C)C1 ZINC000451659592 388288453 /nfs/dbraw/zinc/28/84/53/388288453.db2.gz FCLRCTKBNNBCNE-BETUJISGSA-N 1 1 224.348 0.787 20 30 BCEDMO CC#CCCN1C[C@@H](C)[N@H+](CCO)[C@@H](C)C1 ZINC000451659592 388288454 /nfs/dbraw/zinc/28/84/54/388288454.db2.gz FCLRCTKBNNBCNE-BETUJISGSA-N 1 1 224.348 0.787 20 30 BCEDMO C#CC[N@@H+](C[C@@H]1C[C@@H]1C)[C@H]1CCS(=O)(=O)C1 ZINC000491384913 388291077 /nfs/dbraw/zinc/29/10/77/388291077.db2.gz QBPJQVYOYCTPLT-SRVKXCTJSA-N 1 1 241.356 0.765 20 30 BCEDMO C#CC[N@H+](C[C@@H]1C[C@@H]1C)[C@H]1CCS(=O)(=O)C1 ZINC000491384913 388291078 /nfs/dbraw/zinc/29/10/78/388291078.db2.gz QBPJQVYOYCTPLT-SRVKXCTJSA-N 1 1 241.356 0.765 20 30 BCEDMO C#CC[NH+](CC#C)CCOCC(=O)OCC ZINC000491486020 388298142 /nfs/dbraw/zinc/29/81/42/388298142.db2.gz SEKFHRMNRJVHKC-UHFFFAOYSA-N 1 1 223.272 0.135 20 30 BCEDMO C#CC[NH+]1CCN(Cn2cc[nH]c2=S)CC1 ZINC000491496302 388298836 /nfs/dbraw/zinc/29/88/36/388298836.db2.gz PKYLWBSLRODYCG-UHFFFAOYSA-N 1 1 236.344 0.380 20 30 BCEDMO C#CC(C)(C)[N@H+](C)C[C@@H](O)COCCOC ZINC000491507985 388299725 /nfs/dbraw/zinc/29/97/25/388299725.db2.gz XXJYURUYCMFXCC-LLVKDONJSA-N 1 1 229.320 0.354 20 30 BCEDMO C#C[C@H]1COCCN1C(=O)C[N@H+](C)CCC ZINC000491514334 388300037 /nfs/dbraw/zinc/30/00/37/388300037.db2.gz HOULJZVNLFGLPK-NSHDSACASA-N 1 1 224.304 0.189 20 30 BCEDMO C#CC[N@H+](C)CCCNC(=O)C[NH+](CC)CC ZINC000491516673 388300402 /nfs/dbraw/zinc/30/04/02/388300402.db2.gz VGGDLKSKYVEXDK-UHFFFAOYSA-N 1 1 239.363 0.400 20 30 BCEDMO C#CC[N@H+](C)CCCNC(=O)[C@H](CC)OCC ZINC000491536195 388302151 /nfs/dbraw/zinc/30/21/51/388302151.db2.gz IIKGDNGRQLZVQS-LBPRGKRZSA-N 1 1 240.347 0.873 20 30 BCEDMO C#CCN(C)C(=O)NCC[C@H]1CCC[N@@H+](C)C1 ZINC000491616019 388304964 /nfs/dbraw/zinc/30/49/64/388304964.db2.gz HTWGAYLTOZEOMQ-GFCCVEGCSA-N 1 1 237.347 0.993 20 30 BCEDMO C#CC[N@@H+](CCN1CCOCC1)C1CC1 ZINC000491619314 388305105 /nfs/dbraw/zinc/30/51/05/388305105.db2.gz 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/nfs/dbraw/zinc/31/47/55/388314755.db2.gz CZFLFONJROTODW-BDAKNGLRSA-N 1 1 225.292 0.174 20 30 BCEDMO C#C[C@@H](C)[N@H+](C)[C@@H](C)C(=O)NC(=O)NCC ZINC000491723678 388314756 /nfs/dbraw/zinc/31/47/56/388314756.db2.gz CZFLFONJROTODW-BDAKNGLRSA-N 1 1 225.292 0.174 20 30 BCEDMO C#CC[N@H+](C)CCCNC(=O)[C@@](C)(CC)CO ZINC000491731291 388315969 /nfs/dbraw/zinc/31/59/69/388315969.db2.gz PYNCQNKPKXFWAY-ZDUSSCGKSA-N 1 1 240.347 0.466 20 30 BCEDMO C#CC[N@@H+](C)CCCNC(=S)NC1CC1 ZINC000491753720 388318212 /nfs/dbraw/zinc/31/82/12/388318212.db2.gz PJWWCKNKIZRZHG-UHFFFAOYSA-N 1 1 225.361 0.568 20 30 BCEDMO C#C[C@@H](C)N(C)C[C@@H](O)C[N@@H+](C)C1CC1 ZINC000491758183 388318476 /nfs/dbraw/zinc/31/84/76/388318476.db2.gz HMHLYQMROBCQRP-ZYHUDNBSSA-N 1 1 210.321 0.395 20 30 BCEDMO C#C[C@H](C)[N@H+](C)Cc1cnc(N(C)C)nc1 ZINC000491759950 388318726 /nfs/dbraw/zinc/31/87/26/388318726.db2.gz OWLCHGJUFDGSJQ-JTQLQIEISA-N 1 1 218.304 0.996 20 30 BCEDMO C#C[C@H](C)[N@@H+](C)Cc1cnc(N(C)C)nc1 ZINC000491759950 388318727 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Cc1[nH+]ccn1CCn1c(N)nc(C#N)c1C#N ZINC000346617560 411917518 /nfs/dbraw/zinc/91/75/18/411917518.db2.gz GPAPHVCFDBNDSP-UHFFFAOYSA-N 1 1 241.258 0.414 20 30 BCEDMO COCC#CC[N@H+]1C[C@H](C)[C@](C)(CO)C1 ZINC000662143255 411987298 /nfs/dbraw/zinc/98/72/98/411987298.db2.gz LJNNPZKOFQCIGP-RYUDHWBXSA-N 1 1 211.305 0.587 20 30 BCEDMO C=C[C@H](CO)[NH2+][C@H](C)C(=O)Nc1cc(C)no1 ZINC000662165704 412014988 /nfs/dbraw/zinc/01/49/88/412014988.db2.gz MXXFHUVIEOEFOU-RKDXNWHRSA-N 1 1 239.275 0.447 20 30 BCEDMO CC[C@H](C#N)C(=O)NC[C@H]1CC[N@@H+](CC)C1 ZINC000044823681 171217672 /nfs/dbraw/zinc/21/76/72/171217672.db2.gz AJBQRXXPGWMKRP-GHMZBOCLSA-N 1 1 223.320 0.994 20 30 BCEDMO C[C@@H]1C[C@@H](Nc2ccc(C#N)c(N)n2)CC[N@H+]1C ZINC000573578101 412148928 /nfs/dbraw/zinc/14/89/28/412148928.db2.gz FQCYRNBDVFKVTO-KOLCDFICSA-N 1 1 245.330 1.430 20 30 BCEDMO C=CC[C@@]1(C(=O)N2CCN[C@H](C)C2)CCC[NH2+]1 ZINC000662417711 412160226 /nfs/dbraw/zinc/16/02/26/412160226.db2.gz JJBDJOIHWLNZLL-YPMHNXCESA-N 1 1 237.347 0.505 20 30 BCEDMO C[C@H]1C[C@H](Nc2ccc(C#N)c(N)n2)CC[N@H+]1C ZINC000573578100 412270367 /nfs/dbraw/zinc/27/03/67/412270367.db2.gz FQCYRNBDVFKVTO-GXSJLCMTSA-N 1 1 245.330 1.430 20 30 BCEDMO C=CCOCCNC(=O)CC(F)(F)C[NH3+] ZINC000662711546 412280191 /nfs/dbraw/zinc/28/01/91/412280191.db2.gz OLMHWMPANNFEFH-UHFFFAOYSA-N 1 1 222.235 0.289 20 30 BCEDMO C[N@H+]1CCCC[C@@H](CNc2ccc(C#N)nn2)C1 ZINC000599140563 412251811 /nfs/dbraw/zinc/25/18/11/412251811.db2.gz VSQUGQXOJAXJGS-NSHDSACASA-N 1 1 245.330 1.492 20 30 BCEDMO C[N@H+]1CCC[C@H](CCNc2nccc(C#N)n2)C1 ZINC000413437204 412252962 /nfs/dbraw/zinc/25/29/62/412252962.db2.gz JTYHYTUDIAOGAX-LLVKDONJSA-N 1 1 245.330 1.492 20 30 BCEDMO COCC[N@H+]1CC[C@H](Nc2ccc(C#N)nn2)C1 ZINC000611240906 412368344 /nfs/dbraw/zinc/36/83/44/412368344.db2.gz HGWQSQLKHUSUPF-NSHDSACASA-N 1 1 247.302 0.481 20 30 BCEDMO C[N@H+]1CCC[C@@H]1CCN1CCO[C@H](C#N)C1 ZINC000161696919 173028459 /nfs/dbraw/zinc/02/84/59/173028459.db2.gz YJACDKBRNVSLCS-VXGBXAGGSA-N 1 1 223.320 0.695 20 30 BCEDMO C[N@H+]1CCC[C@@H]1CNC(=O)c1ccc(C#N)nc1 ZINC000115384200 173030679 /nfs/dbraw/zinc/03/06/79/173030679.db2.gz ROEICHVKYWGSHR-GFCCVEGCSA-N 1 1 244.298 0.777 20 30 BCEDMO C[N@H+]1CCC[C@H]1CNc1nccc(C#N)n1 ZINC000226036293 173055649 /nfs/dbraw/zinc/05/56/49/173055649.db2.gz DRKQCVKWMOHQOH-JTQLQIEISA-N 1 1 217.276 0.854 20 30 BCEDMO C[N@H+]1CCC[C@H]1CNc1cnc(C#N)cn1 ZINC000122343768 173055924 /nfs/dbraw/zinc/05/59/24/173055924.db2.gz PZOMOKKOVZDZRG-JTQLQIEISA-N 1 1 217.276 0.854 20 30 BCEDMO CN1CC[N@@H+](C)C[C@H]1CNc1ccc(C#N)nc1 ZINC000135148662 173074934 /nfs/dbraw/zinc/07/49/34/173074934.db2.gz NVRLWLDHMHMDIO-CYBMUJFWSA-N 1 1 245.330 0.611 20 30 BCEDMO CN1CC[N@H+](C)[C@H](CNc2ccc(C#N)nc2)C1 ZINC000135148662 173074938 /nfs/dbraw/zinc/07/49/38/173074938.db2.gz NVRLWLDHMHMDIO-CYBMUJFWSA-N 1 1 245.330 0.611 20 30 BCEDMO CN1CC[N@@H+](C)[C@H](CNc2ccc(C#N)nc2)C1 ZINC000135148662 173074940 /nfs/dbraw/zinc/07/49/40/173074940.db2.gz NVRLWLDHMHMDIO-CYBMUJFWSA-N 1 1 245.330 0.611 20 30 BCEDMO CN1CC[N@@H+](C)C[C@@H]1CNc1ccc(C#N)cn1 ZINC000225348658 173075637 /nfs/dbraw/zinc/07/56/37/173075637.db2.gz HTNZBOKGJLPFGM-LBPRGKRZSA-N 1 1 245.330 0.611 20 30 BCEDMO C[N@@H+]1CCO[C@H](CNc2ccnc(C#N)c2)C1 ZINC000091670744 173109135 /nfs/dbraw/zinc/10/91/35/173109135.db2.gz NEGRNLROGAMQKJ-GFCCVEGCSA-N 1 1 232.287 0.696 20 30 BCEDMO C[N@H+]1CCO[C@H](CNc2ccnc(C#N)c2)C1 ZINC000091670744 173109138 /nfs/dbraw/zinc/10/91/38/173109138.db2.gz NEGRNLROGAMQKJ-GFCCVEGCSA-N 1 1 232.287 0.696 20 30 BCEDMO C[N@H+]1CC[C@@H](CNC(=O)c2ccnc(C#N)c2)C1 ZINC000192822924 173116173 /nfs/dbraw/zinc/11/61/73/173116173.db2.gz VAQVTGDDXPJKDR-JTQLQIEISA-N 1 1 244.298 0.635 20 30 BCEDMO Cn1cc(C[N@@H+](C)[C@@H]2CCN(C)C2=O)cc1C#N ZINC000276746727 173120018 /nfs/dbraw/zinc/12/00/18/173120018.db2.gz KBWRYACTBWPMHT-GFCCVEGCSA-N 1 1 246.314 0.559 20 30 BCEDMO Cn1cc(C[N@H+](C)[C@@H]2CCN(C)C2=O)cc1C#N ZINC000276746727 173120020 /nfs/dbraw/zinc/12/00/20/173120020.db2.gz KBWRYACTBWPMHT-GFCCVEGCSA-N 1 1 246.314 0.559 20 30 BCEDMO Cn1cc(CNC[C@@]2(O)CC[N@@H+](C)C2)cc1C#N ZINC000359700794 173165155 /nfs/dbraw/zinc/16/51/55/173165155.db2.gz QGBBZVNXTKDEQV-ZDUSSCGKSA-N 1 1 248.330 0.053 20 30 BCEDMO Cn1cc(C[NH2+]C[C@@]2(O)CCN(C)C2)cc1C#N ZINC000359700794 173165158 /nfs/dbraw/zinc/16/51/58/173165158.db2.gz QGBBZVNXTKDEQV-ZDUSSCGKSA-N 1 1 248.330 0.053 20 30 BCEDMO C[N@@H+]1C[C@H]2CN(c3ccnc(C#N)c3)C[C@H]2C1 ZINC000287942466 173199416 /nfs/dbraw/zinc/19/94/16/173199416.db2.gz XVOLCIAJUJICHF-PHIMTYICSA-N 1 1 228.299 0.951 20 30 BCEDMO C[N@@H+]1C[C@H]2CN(c3cccnc3C#N)C[C@H]2C1 ZINC000290903516 173200464 /nfs/dbraw/zinc/20/04/64/173200464.db2.gz FPGSOWVJOJILNI-PHIMTYICSA-N 1 1 228.299 0.951 20 30 BCEDMO CNC(=O)[C@H](C)C[N@@H+](C)Cc1cc(C#N)n(C)c1 ZINC000191435874 173301578 /nfs/dbraw/zinc/30/15/78/173301578.db2.gz RTSNMHMDGIYBAI-SNVBAGLBSA-N 1 1 248.330 0.711 20 30 BCEDMO COCCOCC[NH2+]Cc1nc(C#N)cs1 ZINC000336760943 174358244 /nfs/dbraw/zinc/35/82/44/174358244.db2.gz KBSSXMCETLGQCO-UHFFFAOYSA-N 1 1 241.316 0.767 20 30 BCEDMO COc1ccc(C#N)cc1C[NH+]1C[C@@H](O)[C@H](O)C1 ZINC000234846223 175052077 /nfs/dbraw/zinc/05/20/77/175052077.db2.gz BCZZHCCNPIFXKP-VXGBXAGGSA-N 1 1 248.282 0.104 20 30 BCEDMO C[C@@H]1C[N@H+](C)CCN1C(=O)c1ccnc(C#N)c1 ZINC000355794434 176266954 /nfs/dbraw/zinc/26/69/54/176266954.db2.gz MUTZNZWTNJSSSZ-SNVBAGLBSA-N 1 1 244.298 0.729 20 30 BCEDMO C[C@@H]1C[N@@H+](C)CCN1C(=O)c1ccnc(C#N)c1 ZINC000355794434 176266957 /nfs/dbraw/zinc/26/69/57/176266957.db2.gz MUTZNZWTNJSSSZ-SNVBAGLBSA-N 1 1 244.298 0.729 20 30 BCEDMO C[C@H]1CCNC(=O)[C@@H]1[NH2+]Cc1ccc(C#N)o1 ZINC000193692532 177173740 /nfs/dbraw/zinc/17/37/40/177173740.db2.gz MHLWTVFWCJZKGZ-GZMMTYOYSA-N 1 1 233.271 0.765 20 30 BCEDMO C[C@H]1CCNC(=O)[C@H]1[NH2+]Cc1ccc(C#N)o1 ZINC000193692551 177174403 /nfs/dbraw/zinc/17/44/03/177174403.db2.gz MHLWTVFWCJZKGZ-KWQFWETISA-N 1 1 233.271 0.765 20 30 BCEDMO C[C@H]1C[N@@H+](CCOCCC#N)C[C@@H]1CO ZINC000339129070 177252798 /nfs/dbraw/zinc/25/27/98/177252798.db2.gz RZAHWVJXIFRPHN-WDEREUQCSA-N 1 1 212.293 0.477 20 30 BCEDMO C[C@@H]1C[N@@H+](C)C[C@H]1C(=O)NCCCC#N ZINC000487023759 225282335 /nfs/dbraw/zinc/28/23/35/225282335.db2.gz SSALHWUDZNPMSP-NXEZZACHSA-N 1 1 209.293 0.604 20 30 BCEDMO C#C[C@@H](C)[N@@H+](C)CCn1cc([N+](=O)[O-])cn1 ZINC000491252588 229193309 /nfs/dbraw/zinc/19/33/09/229193309.db2.gz IRCZXJSUBAPUAJ-SECBINFHSA-N 1 1 222.248 0.745 20 30 BCEDMO COCC#CCN1CC[N@@H+](C[C@H](C)O)C[C@H]1C ZINC000669692939 487677619 /nfs/dbraw/zinc/67/76/19/487677619.db2.gz KNVLDKXSWLFZKO-OLZOCXBDSA-N 1 1 240.347 0.023 20 30 BCEDMO C=C[C@H](CO)[NH2+]Cc1ccn(C(F)F)n1 ZINC000308900453 487693027 /nfs/dbraw/zinc/69/30/27/487693027.db2.gz DYEJOPKJEDXHSY-SSDOTTSWSA-N 1 1 217.219 0.915 20 30 BCEDMO C=C(C)[C@@H](CO)[N@H+]1CCO[C@@]2(CCCOC2)C1 ZINC000671696555 487695249 /nfs/dbraw/zinc/69/52/49/487695249.db2.gz FYWBMOGSXGJZNG-OLZOCXBDSA-N 1 1 241.331 0.805 20 30 BCEDMO C#CC[N@H+](C)CCCNC[C@H](O)C(F)(F)F ZINC000328104925 262907679 /nfs/dbraw/zinc/90/76/79/262907679.db2.gz MGQPFHXPELILOW-VIFPVBQESA-N 1 1 238.253 0.454 20 30 BCEDMO C#CC[N@@H+](C)CCCNC[C@H](O)C(F)(F)F ZINC000328104925 262907680 /nfs/dbraw/zinc/90/76/80/262907680.db2.gz MGQPFHXPELILOW-VIFPVBQESA-N 1 1 238.253 0.454 20 30 BCEDMO C=C(Cl)CNC(=O)[C@@]1(C)C[C@@H](O)C[N@@H+]1C ZINC000900759555 584346180 /nfs/dbraw/zinc/34/61/80/584346180.db2.gz JGFHDCMKKSEHGI-PSASIEDQSA-N 1 1 232.711 0.310 20 30 BCEDMO C=C[C@@](C)(O)C(=O)N[C@@H]1CC[N@@H+](CC2CC2)C1 ZINC000668457326 487781272 /nfs/dbraw/zinc/78/12/72/487781272.db2.gz DFNIQXACSXERRF-DGCLKSJQSA-N 1 1 238.331 0.524 20 30 BCEDMO C=C[C@@H](O)C(=O)N[C@H]1CC[N@@H+](CC2CC2)C1 ZINC000668458455 487782335 /nfs/dbraw/zinc/78/23/35/487782335.db2.gz ZMVAZMAPQMEKRL-WDEREUQCSA-N 1 1 224.304 0.134 20 30 BCEDMO C#CCC[N@H+](C)[C@H](C)CS(=O)(=O)CC ZINC000764242862 585462732 /nfs/dbraw/zinc/46/27/32/585462732.db2.gz WJJBAZQUKMPIRC-SNVBAGLBSA-N 1 1 217.334 0.765 20 30 BCEDMO CC[N@H+]1CCC(=NNS(C)(=O)=O)[C@@H](C)C1 ZINC000764702513 585471415 /nfs/dbraw/zinc/47/14/15/585471415.db2.gz YLWRVNGBCZNWKK-QMMMGPOBSA-N 1 1 233.337 0.253 20 30 BCEDMO CC(C)[N@H+]1CC(=NNS(C)(=O)=O)[C@@H](C)C1 ZINC000764702176 585471444 /nfs/dbraw/zinc/47/14/44/585471444.db2.gz SASPKQJHMFSNBO-QMMMGPOBSA-N 1 1 233.337 0.252 20 30 BCEDMO CC(C)[N@@H+]1CC(=NNS(C)(=O)=O)[C@@H](C)C1 ZINC000764702176 585471445 /nfs/dbraw/zinc/47/14/45/585471445.db2.gz SASPKQJHMFSNBO-QMMMGPOBSA-N 1 1 233.337 0.252 20 30 BCEDMO C#C[C@@H](C)[N@@H+](C)CC[C@@H]1CCS(=O)(=O)C1 ZINC000769961740 585567732 /nfs/dbraw/zinc/56/77/32/585567732.db2.gz NCXAERNEXOQIEU-GHMZBOCLSA-N 1 1 229.345 0.765 20 30 BCEDMO CC[C@@H](C)[N@@H+](C)CCNC(=O)C=NOC ZINC000774415476 585658044 /nfs/dbraw/zinc/65/80/44/585658044.db2.gz ZHOBYHSBQHBZOQ-SECBINFHSA-N 1 1 215.297 0.465 20 30 BCEDMO C=C[C@@](C)(O)C(=O)NCC[N@@H+]1CCC[C@@H](C)C1 ZINC000666427718 487806990 /nfs/dbraw/zinc/80/69/90/487806990.db2.gz BMSZRZQNERURRD-DGCLKSJQSA-N 1 1 240.347 0.772 20 30 BCEDMO Cc1nccc(C[N@@H+]2CC[C@](O)(CC#N)C2)n1 ZINC000592153231 487807546 /nfs/dbraw/zinc/80/75/46/487807546.db2.gz LFOUZHWAYSTBFE-GFCCVEGCSA-N 1 1 232.287 0.636 20 30 BCEDMO Cc1nccc(C[N@H+]2CC[C@](O)(CC#N)C2)n1 ZINC000592153231 487807554 /nfs/dbraw/zinc/80/75/54/487807554.db2.gz LFOUZHWAYSTBFE-GFCCVEGCSA-N 1 1 232.287 0.636 20 30 BCEDMO CC[C@@H](C[N@H+]1CC[C@](O)(CC#N)C1)OC ZINC000592153238 487807726 /nfs/dbraw/zinc/80/77/26/487807726.db2.gz LHTVKDXSVNRYIU-WDEREUQCSA-N 1 1 212.293 0.762 20 30 BCEDMO C=C[C@H](O)C(=O)N[C@H]1CC[N@H+]2CCCC[C@@H]12 ZINC000666453305 487812310 /nfs/dbraw/zinc/81/23/10/487812310.db2.gz ASOLDSDGHJTAHD-DCAQKATOSA-N 1 1 224.304 0.276 20 30 BCEDMO COCC#CC[N@H+](C)[C@H](C)C(=O)NC(C)(C)C ZINC000681600959 487821393 /nfs/dbraw/zinc/82/13/93/487821393.db2.gz DDGZHFHXVCVYHL-LLVKDONJSA-N 1 1 240.347 0.871 20 30 BCEDMO COCC#CC[N@@H+](C)[C@H](C)C(=O)NC(C)(C)C ZINC000681600959 487821396 /nfs/dbraw/zinc/82/13/96/487821396.db2.gz DDGZHFHXVCVYHL-LLVKDONJSA-N 1 1 240.347 0.871 20 30 BCEDMO C=CCN(C)C(=O)N[C@H]1CCC[N@@H+](C)C1 ZINC000681654795 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C=CCCOCC(=O)N1CC[N@@H+](C)[C@@H](C)C1 ZINC000748344686 585191103 /nfs/dbraw/zinc/19/11/03/585191103.db2.gz FIUCXRJWFIDSOH-NSHDSACASA-N 1 1 226.320 0.742 20 30 BCEDMO C[C@H]1CN(C(=O)c2cc(C#N)c[nH]2)CC[N@@H+]1C ZINC000748347570 585191341 /nfs/dbraw/zinc/19/13/41/585191341.db2.gz FDEVMNJYIYPGJX-VIFPVBQESA-N 1 1 232.287 0.662 20 30 BCEDMO C[C@H]1CN(C(=O)c2cc(C#N)c[nH]2)CC[N@H+]1C ZINC000748347570 585191342 /nfs/dbraw/zinc/19/13/42/585191342.db2.gz FDEVMNJYIYPGJX-VIFPVBQESA-N 1 1 232.287 0.662 20 30 BCEDMO C#CCN1CCC[C@H]1C(=O)N1CC[N@H+](C)[C@H](C)C1 ZINC000748350001 585191385 /nfs/dbraw/zinc/19/13/85/585191385.db2.gz MOLKODOKAGTDIJ-OLZOCXBDSA-N 1 1 249.358 0.247 20 30 BCEDMO C#CCN1CCC[C@H]1C(=O)N1CC[N@@H+](C)[C@H](C)C1 ZINC000748350001 585191386 /nfs/dbraw/zinc/19/13/86/585191386.db2.gz MOLKODOKAGTDIJ-OLZOCXBDSA-N 1 1 249.358 0.247 20 30 BCEDMO C#CC[N@H+]1CCC[C@H]1C(=O)N1CCN(C)[C@H](C)C1 ZINC000748350001 585191387 /nfs/dbraw/zinc/19/13/87/585191387.db2.gz MOLKODOKAGTDIJ-OLZOCXBDSA-N 1 1 249.358 0.247 20 30 BCEDMO C#CC[N@@H+]1CCC[C@H]1C(=O)N1CCN(C)[C@H](C)C1 ZINC000748350001 585191388 /nfs/dbraw/zinc/19/13/88/585191388.db2.gz MOLKODOKAGTDIJ-OLZOCXBDSA-N 1 1 249.358 0.247 20 30 BCEDMO C#CC[N@H+]1CCC[C@H]1C(=O)N(C)CC(C)(C)O ZINC000748420084 585192713 /nfs/dbraw/zinc/19/27/13/585192713.db2.gz VXOGMBBBTXIIOX-NSHDSACASA-N 1 1 238.331 0.313 20 30 BCEDMO C#CC[N@@H+]1CCC[C@H]1C(=O)N(C)CC(C)(C)O ZINC000748420084 585192714 /nfs/dbraw/zinc/19/27/14/585192714.db2.gz VXOGMBBBTXIIOX-NSHDSACASA-N 1 1 238.331 0.313 20 30 BCEDMO C#CCNC(=O)C[NH+]1CCC(c2c[nH]cn2)CC1 ZINC000751485090 585231350 /nfs/dbraw/zinc/23/13/50/585231350.db2.gz XVOXWOYJJZOUTP-UHFFFAOYSA-N 1 1 246.314 0.339 20 30 BCEDMO C[C@H]1C[N@@H+](C)CC1N=Nc1cccnn1 ZINC000752165967 585243214 /nfs/dbraw/zinc/24/32/14/585243214.db2.gz NUDZDSAQIHXKHI-QMMMGPOBSA-N 1 1 205.265 0.826 20 30 BCEDMO C[C@@H]1C[N@@H+](C)CC1N=NC1=N[C@H]2CCCC[C@@H]2N1 ZINC000753927126 585272044 /nfs/dbraw/zinc/27/20/44/585272044.db2.gz 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XQZDWPRTGSVXTD-RYUDHWBXSA-N 1 1 236.315 0.237 20 30 BCEDMO C#CC[N@H+]1CCC[C@H]1C(=O)N[C@H](C)C=C ZINC000757013063 585326617 /nfs/dbraw/zinc/32/66/17/585326617.db2.gz PGLHCPWMSBIXOZ-MNOVXSKESA-N 1 1 206.289 0.775 20 30 BCEDMO C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@H](C)C=C ZINC000757013063 585326618 /nfs/dbraw/zinc/32/66/18/585326618.db2.gz PGLHCPWMSBIXOZ-MNOVXSKESA-N 1 1 206.289 0.775 20 30 BCEDMO C=C(Cl)C[N@H+]1CC[C@@H](CO)[C@H](O)C1 ZINC000839578471 585330997 /nfs/dbraw/zinc/33/09/97/585330997.db2.gz MBKMSROTGCYHBY-DTWKUNHWSA-N 1 1 205.685 0.414 20 30 BCEDMO C=C(Cl)C[N@@H+]1CC[C@@H](CO)[C@H](O)C1 ZINC000839578471 585330998 /nfs/dbraw/zinc/33/09/98/585330998.db2.gz MBKMSROTGCYHBY-DTWKUNHWSA-N 1 1 205.685 0.414 20 30 BCEDMO C#CCC[N@@H+]1CCSC[C@@H](C(=O)OC)C1 ZINC000839677456 585336554 /nfs/dbraw/zinc/33/65/54/585336554.db2.gz SVJZHUBEDIWTTO-JTQLQIEISA-N 1 1 227.329 0.848 20 30 BCEDMO C[C@@H]1C[N@H+](C)CC1=NNC1CCOCC1 ZINC000757585876 585342653 /nfs/dbraw/zinc/34/26/53/585342653.db2.gz 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OSSZVBOPBVEVLF-NSHDSACASA-N 1 1 239.388 0.958 20 30 BCEDMO C#CCNC(=S)NCCCn1cc[nH+]c1C ZINC000758199632 585351498 /nfs/dbraw/zinc/35/14/98/585351498.db2.gz ZGYOATGOBCPZHF-UHFFFAOYSA-N 1 1 236.344 0.679 20 30 BCEDMO C[N@H+](C[C@@H]1CCOC1)Cn1cccc(C#N)c1=O ZINC000758228881 585352441 /nfs/dbraw/zinc/35/24/41/585352441.db2.gz CPCQBRODSFJUIZ-NSHDSACASA-N 1 1 247.298 0.646 20 30 BCEDMO C[N@@H+](C[C@@H]1CCOC1)Cn1cccc(C#N)c1=O ZINC000758228881 585352442 /nfs/dbraw/zinc/35/24/42/585352442.db2.gz CPCQBRODSFJUIZ-NSHDSACASA-N 1 1 247.298 0.646 20 30 BCEDMO C[N@H+](C[C@H]1CCOC1)Cn1cccc(C#N)c1=O ZINC000758228879 585352480 /nfs/dbraw/zinc/35/24/80/585352480.db2.gz CPCQBRODSFJUIZ-LLVKDONJSA-N 1 1 247.298 0.646 20 30 BCEDMO C[N@@H+](C[C@H]1CCOC1)Cn1cccc(C#N)c1=O ZINC000758228879 585352481 /nfs/dbraw/zinc/35/24/81/585352481.db2.gz CPCQBRODSFJUIZ-LLVKDONJSA-N 1 1 247.298 0.646 20 30 BCEDMO C#CCNC(=S)N1CC[N@H+](CC)[C@H](C)C1 ZINC000758250839 585352951 /nfs/dbraw/zinc/35/29/51/585352951.db2.gz 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205.265 0.969 20 30 BCEDMO C[C@@H]1CC(N=Nc2ncccn2)C[N@H+]1C ZINC000761805282 585418845 /nfs/dbraw/zinc/41/88/45/585418845.db2.gz AIAFJNJCIWLBOV-MRVPVSSYSA-N 1 1 205.265 0.969 20 30 BCEDMO COc1nccnc1N=NC1C[C@@H](C)[N@@H+](C)C1 ZINC000763412204 585447592 /nfs/dbraw/zinc/44/75/92/585447592.db2.gz OFIYCORHUUYIIR-MRVPVSSYSA-N 1 1 235.291 0.977 20 30 BCEDMO C#CC[N@H+](CC[C@@H]1CCS(=O)(=O)C1)C1CC1 ZINC000763951252 585457670 /nfs/dbraw/zinc/45/76/70/585457670.db2.gz SNOSTFJAJSYQEQ-LLVKDONJSA-N 1 1 241.356 0.909 20 30 BCEDMO C#CCC[N@@H+](C)[C@H](C)CS(=O)(=O)CC ZINC000764242862 585462731 /nfs/dbraw/zinc/46/27/31/585462731.db2.gz WJJBAZQUKMPIRC-SNVBAGLBSA-N 1 1 217.334 0.765 20 30 BCEDMO C#CCN(CC)C(=O)[C@H]1CCCC[N@H+]1C ZINC000764514245 585467316 /nfs/dbraw/zinc/46/73/16/585467316.db2.gz JOGLGLKFYYYJJK-LLVKDONJSA-N 1 1 208.305 0.952 20 30 BCEDMO CC(C)[N@H+]1CC(=NNS(C)(=O)=O)[C@H](C)C1 ZINC000764702175 585471464 /nfs/dbraw/zinc/47/14/64/585471464.db2.gz SASPKQJHMFSNBO-MRVPVSSYSA-N 1 1 233.337 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20 30 BCEDMO C=CCC[N@H+]1CCO[C@@H]2CCN(C(C)=O)C[C@H]21 ZINC001074127457 711441970 /nfs/dbraw/zinc/44/19/70/711441970.db2.gz BULOUNXOJHDSAQ-CHWSQXEVSA-N 1 1 238.331 0.884 20 30 BCEDMO C=CCC[N@@H+]1CCO[C@@H]2CCN(C(C)=O)C[C@H]21 ZINC001074127457 711441974 /nfs/dbraw/zinc/44/19/74/711441974.db2.gz BULOUNXOJHDSAQ-CHWSQXEVSA-N 1 1 238.331 0.884 20 30 BCEDMO C#CC[NH+]1CC([C@@H](C)NC(=O)c2cccnc2)C1 ZINC000969206938 711451427 /nfs/dbraw/zinc/45/14/27/711451427.db2.gz WXMDRXAINHSUFH-LLVKDONJSA-N 1 1 243.310 0.765 20 30 BCEDMO C[C@H](C#N)OCC[N@H+]1CCC[C@@]1(C)CO ZINC000723049269 711497658 /nfs/dbraw/zinc/49/76/58/711497658.db2.gz SUHFGUUGVKVBAT-MNOVXSKESA-N 1 1 212.293 0.762 20 30 BCEDMO C=C(C)C[N@H+]1CC[C@H]1CNC(=O)c1cn(C)nn1 ZINC001038210957 711508472 /nfs/dbraw/zinc/50/84/72/711508472.db2.gz IHNPVJNORRWFBW-JTQLQIEISA-N 1 1 249.318 0.195 20 30 BCEDMO C=C(C)C[N@@H+]1CC[C@H]1CNC(=O)c1cn(C)nn1 ZINC001038210957 711508473 /nfs/dbraw/zinc/50/84/73/711508473.db2.gz IHNPVJNORRWFBW-JTQLQIEISA-N 1 1 249.318 0.195 20 30 BCEDMO C#CCCC[N@H+](C)CC(=O)N1CCCC1 ZINC000161073509 711541265 /nfs/dbraw/zinc/54/12/65/711541265.db2.gz BAUBZPQLXUDTOS-UHFFFAOYSA-N 1 1 208.305 0.954 20 30 BCEDMO C=CCC[N@H+]1CC[C@H]1CNC(=O)[C@H]1CCCO1 ZINC001038041390 711566045 /nfs/dbraw/zinc/56/60/45/711566045.db2.gz RZLFHFUPAYFZOW-NWDGAFQWSA-N 1 1 238.331 0.932 20 30 BCEDMO C=CCN(CC=C)C(=O)c1ncoc1C[NH3+] ZINC000721504956 711575569 /nfs/dbraw/zinc/57/55/69/711575569.db2.gz OWISYIBYCNJYLJ-UHFFFAOYSA-N 1 1 221.260 0.948 20 30 BCEDMO C=CC[C@H]1CC[N@@H+]1CCCS(=O)(=O)NC ZINC000934469330 711587534 /nfs/dbraw/zinc/58/75/34/711587534.db2.gz SJKVMCIAWFEUPN-JTQLQIEISA-N 1 1 232.349 0.576 20 30 BCEDMO C[C@H](C#N)C[N@H+](C)C[C@@H]1C[C@H]2COC[C@H]2O1 ZINC000724645560 711604270 /nfs/dbraw/zinc/60/42/70/711604270.db2.gz BVGSVETYIVQONW-NOOOWODRSA-N 1 1 224.304 0.882 20 30 BCEDMO C[C@H](C#N)C[N@@H+](C)C[C@@H]1C[C@H]2COC[C@H]2O1 ZINC000724645560 711604271 /nfs/dbraw/zinc/60/42/71/711604271.db2.gz BVGSVETYIVQONW-NOOOWODRSA-N 1 1 224.304 0.882 20 30 BCEDMO C#CC[N@H+](C)CCCNCc1ccn(C)n1 ZINC000382222775 711615446 /nfs/dbraw/zinc/61/54/46/711615446.db2.gz NNBBMHJZYLZGLI-UHFFFAOYSA-N 1 1 220.320 0.465 20 30 BCEDMO C[C@]1(C(N)=O)CC[N@@H+](Cc2cncc(C#N)c2)C1 ZINC000721536547 711619031 /nfs/dbraw/zinc/61/90/31/711619031.db2.gz VXHDMESZAKGTKZ-ZDUSSCGKSA-N 1 1 244.298 0.651 20 30 BCEDMO C[N@@H+]1CCN(Cc2cncc(C#N)c2)[C@@H](CO)C1 ZINC000721578732 711651824 /nfs/dbraw/zinc/65/18/24/711651824.db2.gz JYSIWLSZMODHCX-CYBMUJFWSA-N 1 1 246.314 0.062 20 30 BCEDMO C[N@H+]1CCN(Cc2cncc(C#N)c2)[C@@H](CO)C1 ZINC000721578732 711651825 /nfs/dbraw/zinc/65/18/25/711651825.db2.gz JYSIWLSZMODHCX-CYBMUJFWSA-N 1 1 246.314 0.062 20 30 BCEDMO CC(=O)NCC[N@@H+](C)Cc1cncc(C#N)c1 ZINC000721615895 711671189 /nfs/dbraw/zinc/67/11/89/711671189.db2.gz UNDPZZGXHXDTGH-UHFFFAOYSA-N 1 1 232.287 0.521 20 30 BCEDMO CC(=O)NCC[N@H+](C)Cc1cncc(C#N)c1 ZINC000721615895 711671190 /nfs/dbraw/zinc/67/11/90/711671190.db2.gz UNDPZZGXHXDTGH-UHFFFAOYSA-N 1 1 232.287 0.521 20 30 BCEDMO CNC(=O)[C@@H]1CC[N@@H+](Cc2cncc(C#N)c2)C1 ZINC000721626854 711671373 /nfs/dbraw/zinc/67/13/73/711671373.db2.gz ZBTFXFPNPOTIBH-GFCCVEGCSA-N 1 1 244.298 0.521 20 30 BCEDMO C=C(C)C[N@H+]1CC[C@H]1CNC(=O)c1cnn(C)c1 ZINC001038046132 711675322 /nfs/dbraw/zinc/67/53/22/711675322.db2.gz GIXIMPZLUYSXIW-LBPRGKRZSA-N 1 1 248.330 0.800 20 30 BCEDMO C=C(C)C[N@@H+]1CC[C@H]1CNC(=O)c1cnn(C)c1 ZINC001038046132 711675323 /nfs/dbraw/zinc/67/53/23/711675323.db2.gz GIXIMPZLUYSXIW-LBPRGKRZSA-N 1 1 248.330 0.800 20 30 BCEDMO C#CC[N@H+](C)[C@@H]1CCCN(C(=O)COC)C1 ZINC001027258170 711722860 /nfs/dbraw/zinc/72/28/60/711722860.db2.gz JRJIRTMPPJSKKT-LLVKDONJSA-N 1 1 224.304 0.189 20 30 BCEDMO CC(=NNC1=[NH+]CCN1)c1ccc(C#N)c(F)c1 ZINC000841660797 711738370 /nfs/dbraw/zinc/73/83/70/711738370.db2.gz JHIDPEXYJRYHPY-UHFFFAOYSA-N 1 1 245.261 0.970 20 30 BCEDMO C=CC[N@@H+]1CCC[C@@H]1CNC(=O)c1cnnn1C ZINC001027855681 711739509 /nfs/dbraw/zinc/73/95/09/711739509.db2.gz USDIHYKITSZQSN-SNVBAGLBSA-N 1 1 249.318 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0.381 20 30 BCEDMO C=CC[C@H](CO)NC(=O)C[N@H+](C)C1CCC1 ZINC000629988906 361873436 /nfs/dbraw/zinc/87/34/36/361873436.db2.gz JPVRGPJKLWCLTN-SNVBAGLBSA-N 1 1 226.320 0.524 20 30 BCEDMO N#CCCN1CCC[C@H]([NH+]2CCOCC2)C1 ZINC000259998995 349617930 /nfs/dbraw/zinc/61/79/30/349617930.db2.gz BDVHQMROIQRLFA-LBPRGKRZSA-N 1 1 223.320 0.697 20 30 BCEDMO C[C@@H](Nc1cc(C#N)ncn1)[C@H]1C[N@H+](C)CCO1 ZINC000617961508 342780365 /nfs/dbraw/zinc/78/03/65/342780365.db2.gz RKDPJIJTVJLUNU-MWLCHTKSSA-N 1 1 247.302 0.479 20 30 BCEDMO C[C@@H](Nc1cc(C#N)ncn1)[C@H]1C[N@@H+](C)CCO1 ZINC000617961508 342780366 /nfs/dbraw/zinc/78/03/66/342780366.db2.gz RKDPJIJTVJLUNU-MWLCHTKSSA-N 1 1 247.302 0.479 20 30 BCEDMO C[NH+]1CCN(c2cnccc2C#N)CC1 ZINC000106880804 398286506 /nfs/dbraw/zinc/28/65/06/398286506.db2.gz HTPZXZXKZUNNLD-UHFFFAOYSA-N 1 1 202.261 0.705 20 30 BCEDMO C=C(C)CNC(=O)NCC(F)(F)C[NH3+] ZINC000418529866 192048298 /nfs/dbraw/zinc/04/82/98/192048298.db2.gz YDDBIVJCONRAKK-UHFFFAOYSA-N 1 1 207.224 0.456 20 30 BCEDMO 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/nfs/dbraw/zinc/69/61/36/344696136.db2.gz GOKNQNHKKPLQLM-UWVGGRQHSA-N 1 1 209.293 0.889 20 30 BCEDMO C=CC[N@H+]1CCCC[C@@H]1c1nc(=O)[nH][nH]1 ZINC000289290242 344704732 /nfs/dbraw/zinc/70/47/32/344704732.db2.gz HDMDGPQJRQOYCQ-MRVPVSSYSA-N 1 1 208.265 0.811 20 30 BCEDMO C=CCNC(=O)NC(=O)C[N@@H+]1C[C@H](C)[C@H](C)C1 ZINC000076111638 344795879 /nfs/dbraw/zinc/79/58/79/344795879.db2.gz LYLIWLPXEIWMPQ-AOOOYVTPSA-N 1 1 239.319 0.586 20 30 BCEDMO N#CC1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000061040330 344818401 /nfs/dbraw/zinc/81/84/01/344818401.db2.gz XCEMHLJSPCIFMG-UHFFFAOYSA-N 1 1 221.304 0.844 20 30 BCEDMO C=CCCN1CC[NH+]([C@H]2CCOC2)CC1 ZINC000678626560 488274561 /nfs/dbraw/zinc/27/45/61/488274561.db2.gz MFFAAVMZANTBMH-LBPRGKRZSA-N 1 1 210.321 0.969 20 30 BCEDMO C#CC[N@H+]1CCC[C@H](Cn2ccnn2)C1 ZINC000119325934 344845836 /nfs/dbraw/zinc/84/58/36/344845836.db2.gz QWAMAKVLYOIABO-NSHDSACASA-N 1 1 204.277 0.623 20 30 BCEDMO C=CC[C@@H](CO)CNC(=O)C[NH+]1CC(C)(C)C1 ZINC000583390535 344873538 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/nfs/dbraw/zinc/05/77/08/345057708.db2.gz CKKDABFAVKKFAN-VIFPVBQESA-N 1 1 203.307 0.681 20 30 BCEDMO C#C[C@H](NC[C@@H](O)C[N@@H+](C)C1CC1)C(C)C ZINC000381280423 345227276 /nfs/dbraw/zinc/22/72/76/345227276.db2.gz XZPCLFHMMGAGCZ-OLZOCXBDSA-N 1 1 224.348 0.689 20 30 BCEDMO C#C[C@H]([NH2+]C[C@@H](O)CN(C)C1CC1)C(C)C ZINC000381280423 345227278 /nfs/dbraw/zinc/22/72/78/345227278.db2.gz XZPCLFHMMGAGCZ-OLZOCXBDSA-N 1 1 224.348 0.689 20 30 BCEDMO C=C(CC)C[N@@H+]1C[C@H](O)C[C@@H]1C(=O)OC ZINC000163736934 345430651 /nfs/dbraw/zinc/43/06/51/345430651.db2.gz LBNZUUDLCQSTSW-NXEZZACHSA-N 1 1 213.277 0.561 20 30 BCEDMO C=C(CC)C[N@H+]1C[C@H](O)C[C@@H]1C(=O)OC ZINC000163736934 345430654 /nfs/dbraw/zinc/43/06/54/345430654.db2.gz LBNZUUDLCQSTSW-NXEZZACHSA-N 1 1 213.277 0.561 20 30 BCEDMO C#CC[N@@H+](CC(=O)N(C)OC)C1CCCC1 ZINC000091591361 345600170 /nfs/dbraw/zinc/60/01/70/345600170.db2.gz OXXOBQQXTRKOLH-UHFFFAOYSA-N 1 1 224.304 0.884 20 30 BCEDMO C#CC[N@H+](CC(=O)N(C)OC)C1CCCC1 ZINC000091591361 345600172 /nfs/dbraw/zinc/60/01/72/345600172.db2.gz OXXOBQQXTRKOLH-UHFFFAOYSA-N 1 1 224.304 0.884 20 30 BCEDMO C[N@H+]1CCO[C@@H]2CN(c3cnccc3C#N)C[C@@H]21 ZINC000091741755 345604855 /nfs/dbraw/zinc/60/48/55/345604855.db2.gz LPYRPAKPCJNLNY-QWHCGFSZSA-N 1 1 244.298 0.472 20 30 BCEDMO C=CCCOCC(=O)NCC[N@H+](C)C1CC1 ZINC000138799895 345806810 /nfs/dbraw/zinc/80/68/10/345806810.db2.gz SHFCVNHRKOOHSV-UHFFFAOYSA-N 1 1 226.320 0.790 20 30 BCEDMO COC(=O)[C@](C)(O)C[N@@H+]1CCC[C@@](C)(C#N)C1 ZINC000588967045 345836317 /nfs/dbraw/zinc/83/63/17/345836317.db2.gz CMDSNJOAYBTWIK-NWDGAFQWSA-N 1 1 240.303 0.536 20 30 BCEDMO COC(=O)[C@](C)(O)C[N@H+]1CCC[C@@](C)(C#N)C1 ZINC000588967045 345836320 /nfs/dbraw/zinc/83/63/20/345836320.db2.gz CMDSNJOAYBTWIK-NWDGAFQWSA-N 1 1 240.303 0.536 20 30 BCEDMO N#CCSCCC[N@@H+]1CC[C@H](CC(N)=O)C1 ZINC000588977165 345837839 /nfs/dbraw/zinc/83/78/39/345837839.db2.gz GSOHJJDPXMIRON-SNVBAGLBSA-N 1 1 241.360 0.831 20 30 BCEDMO C[C@@H](CCC#N)[N@H+]1CCN2CCOC[C@H]2C1 ZINC000563221021 323104570 /nfs/dbraw/zinc/10/45/70/323104570.db2.gz QLDPUZZABBKWQK-NWDGAFQWSA-N 1 1 223.320 0.695 20 30 BCEDMO C=CC[C@H](CO)CNC(=O)[C@@H]1CCCC[N@@H+]1C ZINC000635764713 346057358 /nfs/dbraw/zinc/05/73/58/346057358.db2.gz AUFOADIZAWXMGU-RYUDHWBXSA-N 1 1 240.347 0.772 20 30 BCEDMO C[NH2+]C[C@](C)(O)CN1CCC(CCC#N)CC1 ZINC000563271145 323107210 /nfs/dbraw/zinc/10/72/10/323107210.db2.gz LXUBLYWKEDJTIB-ZDUSSCGKSA-N 1 1 239.363 0.973 20 30 BCEDMO C=CCC[C@@H](CO)NC(=O)C[C@H]1CC[N@H+](C)C1 ZINC000636005076 346147778 /nfs/dbraw/zinc/14/77/78/346147778.db2.gz BEZCOZVPXGJWRM-NEPJUHHUSA-N 1 1 240.347 0.772 20 30 BCEDMO CC#CC[C@H](CO)[NH2+]Cc1ccn(C)n1 ZINC000641768947 362708729 /nfs/dbraw/zinc/70/87/29/362708729.db2.gz MHYQHCAPVYWNPO-LLVKDONJSA-N 1 1 207.277 0.284 20 30 BCEDMO CC[C@@H]1[C@@H](C(=O)NC[C@@H](C)C#N)CC[N@H+]1C ZINC000601141055 346349215 /nfs/dbraw/zinc/34/92/15/346349215.db2.gz GWVHIZFCXXNSRB-GARJFASQSA-N 1 1 223.320 0.993 20 30 BCEDMO CC#CC[C@H](CO)[NH2+]Cc1cn(C(C)C)nn1 ZINC000641767478 362701070 /nfs/dbraw/zinc/70/10/70/362701070.db2.gz LGGREKZBYDUTII-LLVKDONJSA-N 1 1 236.319 0.723 20 30 BCEDMO CC#CC[C@H](CO)[NH2+]Cc1cc(COC)on1 ZINC000641767741 362702631 /nfs/dbraw/zinc/70/26/31/362702631.db2.gz QAVMMCMQBHVQFA-SNVBAGLBSA-N 1 1 238.287 0.685 20 30 BCEDMO CC#CC[C@@H](CO)[NH2+]Cc1nccn1CC ZINC000641769688 362704575 /nfs/dbraw/zinc/70/45/75/362704575.db2.gz XYHXBPHJZVQNAJ-NSHDSACASA-N 1 1 221.304 0.767 20 30 BCEDMO C=CCC[C@H](CO)NC(=O)[C@@H](C)[NH+]1CC(C)C1 ZINC000563410061 323124491 /nfs/dbraw/zinc/12/44/91/323124491.db2.gz SLBFJZJPAKOYRN-VXGBXAGGSA-N 1 1 240.347 0.770 20 30 BCEDMO N#CCN[C@@H]1CCCC[C@H]1[NH+]1CCOCC1 ZINC000375475457 346555354 /nfs/dbraw/zinc/55/53/54/346555354.db2.gz YLQIZBQYPGWMCP-VXGBXAGGSA-N 1 1 223.320 0.743 20 30 BCEDMO C#CCNC(=O)CC[N@H+]1CCO[C@H]2CCC[C@@H]21 ZINC000491122077 346587383 /nfs/dbraw/zinc/58/73/83/346587383.db2.gz SXWNFICGSMOFTP-RYUDHWBXSA-N 1 1 236.315 0.379 20 30 BCEDMO C[C@@H](Nc1ccnc(C#N)c1)[C@@H]1C[N@H+](C)CCO1 ZINC000588002724 346621811 /nfs/dbraw/zinc/62/18/11/346621811.db2.gz DREVRVQBSQXWBS-MFKMUULPSA-N 1 1 246.314 0.506 20 30 BCEDMO C[C@@H](Nc1ccnc(C#N)c1)[C@@H]1C[N@@H+](C)CCO1 ZINC000588002724 346621814 /nfs/dbraw/zinc/62/18/14/346621814.db2.gz DREVRVQBSQXWBS-MFKMUULPSA-N 1 1 246.314 0.506 20 30 BCEDMO C[C@H](Nc1ccnc(C#N)c1)[C@H]1C[N@H+](C)CCO1 ZINC000588002723 346621824 /nfs/dbraw/zinc/62/18/24/346621824.db2.gz DREVRVQBSQXWBS-GXFFZTMASA-N 1 1 246.314 0.506 20 30 BCEDMO C[C@H](Nc1ccnc(C#N)c1)[C@H]1C[N@@H+](C)CCO1 ZINC000588002723 346621827 /nfs/dbraw/zinc/62/18/27/346621827.db2.gz DREVRVQBSQXWBS-GXFFZTMASA-N 1 1 246.314 0.506 20 30 BCEDMO C=C[C@H](Sc1nc(N)cc(N)[nH+]1)C(=O)OC ZINC000301016145 346568368 /nfs/dbraw/zinc/56/83/68/346568368.db2.gz MRMUGZQOMURJKM-YFKPBYRVSA-N 1 1 240.288 0.461 20 30 BCEDMO CO[C@@H]1COC[C@@H]1[NH2+]C[C@H](C#N)CCC#N ZINC000580183509 346628251 /nfs/dbraw/zinc/62/82/51/346628251.db2.gz BQXJFOIXBCBNQO-GARJFASQSA-N 1 1 223.276 0.433 20 30 BCEDMO CC[N@@H+]1CCCN(S(=O)(=O)[C@H](C)C#N)CC1 ZINC000307893268 346706728 /nfs/dbraw/zinc/70/67/28/346706728.db2.gz HHRBOZXYSHFEFJ-SNVBAGLBSA-N 1 1 245.348 0.256 20 30 BCEDMO CC[N@H+]1CCCN(S(=O)(=O)[C@H](C)C#N)CC1 ZINC000307893268 346706732 /nfs/dbraw/zinc/70/67/32/346706732.db2.gz HHRBOZXYSHFEFJ-SNVBAGLBSA-N 1 1 245.348 0.256 20 30 BCEDMO C[N@H+]1CCCN(C(=O)c2cccc(C#N)n2)CC1 ZINC000589610584 346719888 /nfs/dbraw/zinc/71/98/88/346719888.db2.gz GFUVRFVLMNZJAP-UHFFFAOYSA-N 1 1 244.298 0.731 20 30 BCEDMO C[N@H+]1C[C@@H]2CCN(C(=O)CSCC#N)[C@@H]2C1 ZINC000590043518 346766315 /nfs/dbraw/zinc/76/63/15/346766315.db2.gz BDCXCJKOTDUUJM-VHSXEESVSA-N 1 1 239.344 0.406 20 30 BCEDMO C[N@H+]1C[C@H]2CCN(C(=O)c3ccc(C#N)[nH]3)[C@@H]2C1 ZINC000590046996 346767559 /nfs/dbraw/zinc/76/75/59/346767559.db2.gz RVCSPOILAQYRKV-BXKDBHETSA-N 1 1 244.298 0.662 20 30 BCEDMO C[C@@H](CCC#N)C[N@H+]1C[C@@H](O)C[C@H]1CO ZINC000589821970 346739635 /nfs/dbraw/zinc/73/96/35/346739635.db2.gz DZMOJLLHHAHVBB-DCAQKATOSA-N 1 1 212.293 0.354 20 30 BCEDMO N#CCCOCC[N@H+]1CC[C@H](n2cncn2)C1 ZINC000590174955 346787983 /nfs/dbraw/zinc/78/79/83/346787983.db2.gz URYINNXGQAOULE-NSHDSACASA-N 1 1 235.291 0.455 20 30 BCEDMO C[N@H+]1C[C@H]2CCN(C(=O)C3(C#N)CCC3)[C@@H]2C1 ZINC000590440734 347114203 /nfs/dbraw/zinc/11/42/03/347114203.db2.gz BGRQSEWZXPBRRW-GHMZBOCLSA-N 1 1 233.315 0.843 20 30 BCEDMO C[N@H+]1C[C@H]2CCN(C(=O)CC3(C#N)CC3)[C@H]2C1 ZINC000590444170 347118096 /nfs/dbraw/zinc/11/80/96/347118096.db2.gz LSRNWIUXFRIZPG-MNOVXSKESA-N 1 1 233.315 0.843 20 30 BCEDMO C=CCN1CC[C@H](N2C[C@H](C[NH3+])C[C@H]2C)C1=O ZINC000580327435 347150838 /nfs/dbraw/zinc/15/08/38/347150838.db2.gz LRZFRTBHVTZEGM-WOPDTQHZSA-N 1 1 237.347 0.442 20 30 BCEDMO C[C@@H]1CN(CCCC#N)CC[N@H+]1CCO ZINC000187716079 347263321 /nfs/dbraw/zinc/26/33/21/347263321.db2.gz MMOAZQKSMCKUQQ-LLVKDONJSA-N 1 1 211.309 0.289 20 30 BCEDMO C[C@@H]1C[N@@H+](CCCC#N)CCN1CCO ZINC000187716079 347263329 /nfs/dbraw/zinc/26/33/29/347263329.db2.gz MMOAZQKSMCKUQQ-LLVKDONJSA-N 1 1 211.309 0.289 20 30 BCEDMO C=CCC[C@@H](O)C[N@@H+]1C[C@@H](C)[C@H](CO)C1 ZINC000190907355 347337943 /nfs/dbraw/zinc/33/79/43/347337943.db2.gz LEKSHMYKOWMICT-GRYCIOLGSA-N 1 1 213.321 0.874 20 30 BCEDMO C=CCNC(=O)NC[C@@H]1C[N@H+]2CCC[C@@H]2CO1 ZINC000368685359 347409818 /nfs/dbraw/zinc/40/98/18/347409818.db2.gz PARSXTDYBHDXKI-GHMZBOCLSA-N 1 1 239.319 0.335 20 30 BCEDMO C=C[C@H](O)C(=O)NCC[C@@H]1CCC[N@H+](C)C1 ZINC000616235620 347431116 /nfs/dbraw/zinc/43/11/16/347431116.db2.gz PGNXZDDJYHDYIR-QWRGUYRKSA-N 1 1 226.320 0.381 20 30 BCEDMO C#CCNC(=O)[C@H](C)[N@H+]1CC[C@@H](O)C(C)(C)C1 ZINC000380103419 365880821 /nfs/dbraw/zinc/88/08/21/365880821.db2.gz XWPUHCGAKPWGPE-WDEREUQCSA-N 1 1 238.331 0.217 20 30 BCEDMO C=C[C@@H](C(=O)OC)[N@@H+]1CC[C@@H](CCCO)C1 ZINC000590765951 347524574 /nfs/dbraw/zinc/52/45/74/347524574.db2.gz XVLMXXYWOOWMMB-MNOVXSKESA-N 1 1 227.304 0.808 20 30 BCEDMO C=C[C@@H](C(=O)OC)[N@H+]1CC[C@@H](CCCO)C1 ZINC000590765951 347524577 /nfs/dbraw/zinc/52/45/77/347524577.db2.gz XVLMXXYWOOWMMB-MNOVXSKESA-N 1 1 227.304 0.808 20 30 BCEDMO C=C[C@](C)(O)C(=O)NC[C@H]1CC[N@@H+]1C(C)(C)C ZINC000617004854 347575999 /nfs/dbraw/zinc/57/59/99/347575999.db2.gz ZGKDVIROBQBBFM-MFKMUULPSA-N 1 1 240.347 0.912 20 30 BCEDMO C=CCC[N@H+]1CCC[C@H](O)[C@@H]1C(=O)OC ZINC000275568807 166265555 /nfs/dbraw/zinc/26/55/55/166265555.db2.gz OPILFINTABBUPT-VHSXEESVSA-N 1 1 213.277 0.561 20 30 BCEDMO C=CCC[N@@H+]1CCC[C@H](O)[C@@H]1C(=O)OC ZINC000275568807 166265556 /nfs/dbraw/zinc/26/55/56/166265556.db2.gz OPILFINTABBUPT-VHSXEESVSA-N 1 1 213.277 0.561 20 30 BCEDMO C[N@H+]1C[C@@H]2CCCN(c3ccc(C#N)nn3)[C@@H]2C1 ZINC000591830142 347702593 /nfs/dbraw/zinc/70/25/93/347702593.db2.gz RFRAADXJPBVXIY-CMPLNLGQSA-N 1 1 243.314 0.879 20 30 BCEDMO C[C@@H](Nc1cncc(C#N)n1)[C@H]1C[N@H+](C)CCO1 ZINC000591460872 347665839 /nfs/dbraw/zinc/66/58/39/347665839.db2.gz CYDURGFEEVQOHH-MWLCHTKSSA-N 1 1 247.302 0.479 20 30 BCEDMO C[C@@H](Nc1cncc(C#N)n1)[C@H]1C[N@@H+](C)CCO1 ZINC000591460872 347665840 /nfs/dbraw/zinc/66/58/40/347665840.db2.gz CYDURGFEEVQOHH-MWLCHTKSSA-N 1 1 247.302 0.479 20 30 BCEDMO N#CCCNC[C@H]1CCCC[N@@H+]1CCO ZINC000592431591 347778373 /nfs/dbraw/zinc/77/83/73/347778373.db2.gz LRDZTRXTTDKMPO-LLVKDONJSA-N 1 1 211.309 0.336 20 30 BCEDMO N#CCC[NH2+]C[C@H]1CCCCN1CCO ZINC000592431591 347778377 /nfs/dbraw/zinc/77/83/77/347778377.db2.gz LRDZTRXTTDKMPO-LLVKDONJSA-N 1 1 211.309 0.336 20 30 BCEDMO CN1CCC[C@H](NC(=O)[C@H]([NH3+])CCCC#N)C1 ZINC000592047394 347724337 /nfs/dbraw/zinc/72/43/37/347724337.db2.gz KZASWERCKAZXNC-WDEREUQCSA-N 1 1 238.335 0.218 20 30 BCEDMO COC[C@@](C)(CCO)[NH2+]Cc1ccncc1C#N ZINC000592071742 347728104 /nfs/dbraw/zinc/72/81/04/347728104.db2.gz PBKSPXGBAMMUNQ-CYBMUJFWSA-N 1 1 249.314 0.830 20 30 BCEDMO C=C(C)[C@H](CO)[N@@H+]1C[C@@H](C)[C@H](C(=O)OC)C1 ZINC000592129368 347739227 /nfs/dbraw/zinc/73/92/27/347739227.db2.gz AHXQFWHANUTRNO-MXWKQRLJSA-N 1 1 227.304 0.664 20 30 BCEDMO CCN(CC)C(=O)C[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000592148010 347740897 /nfs/dbraw/zinc/74/08/97/347740897.db2.gz PWHUMTHKXWOUIM-LBPRGKRZSA-N 1 1 239.319 0.205 20 30 BCEDMO CCN(CC)C(=O)C[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592148010 347740900 /nfs/dbraw/zinc/74/09/00/347740900.db2.gz PWHUMTHKXWOUIM-LBPRGKRZSA-N 1 1 239.319 0.205 20 30 BCEDMO Cc1nccn1CC[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592150798 347741614 /nfs/dbraw/zinc/74/16/14/347741614.db2.gz GRKANOUMADXJQS-GFCCVEGCSA-N 1 1 234.303 0.542 20 30 BCEDMO C=CCC[C@H](O)C[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592150731 347741844 /nfs/dbraw/zinc/74/18/44/347741844.db2.gz IBPAABVSFFYUBY-RYUDHWBXSA-N 1 1 224.304 0.664 20 30 BCEDMO C=C(C)[C@@H](CO)[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592150610 347742121 /nfs/dbraw/zinc/74/21/21/347742121.db2.gz FBUOESLIQKJQQT-GHMZBOCLSA-N 1 1 210.277 0.274 20 30 BCEDMO N#CC[C@]1(O)CC[N@@H+](CCOCC2CC2)C1 ZINC000592152187 347743071 /nfs/dbraw/zinc/74/30/71/347743071.db2.gz VJTZNJFINXEPHE-LBPRGKRZSA-N 1 1 224.304 0.763 20 30 BCEDMO N#CC[C@]1(O)CC[N@@H+](CC[C@H]2CCOC2)C1 ZINC000592152845 347743902 /nfs/dbraw/zinc/74/39/02/347743902.db2.gz FORRRWFHUWMLED-RYUDHWBXSA-N 1 1 224.304 0.763 20 30 BCEDMO CC(C)[C@@H](O)C[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592154569 347744417 /nfs/dbraw/zinc/74/44/17/347744417.db2.gz UEPAPYFGGPFLEH-WDEREUQCSA-N 1 1 212.293 0.354 20 30 BCEDMO CCCNC(=O)[C@H](C)[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000592146137 347748155 /nfs/dbraw/zinc/74/81/55/347748155.db2.gz DTUZUEODLHFUJS-JQWIXIFHSA-N 1 1 239.319 0.252 20 30 BCEDMO CCCNC(=O)[C@H](C)[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592146137 347748157 /nfs/dbraw/zinc/74/81/57/347748157.db2.gz DTUZUEODLHFUJS-JQWIXIFHSA-N 1 1 239.319 0.252 20 30 BCEDMO C=CCCC[N@@H+]1C[C@H](O)C[C@H](C(=O)OC)C1 ZINC000592193490 347748849 /nfs/dbraw/zinc/74/88/49/347748849.db2.gz ANYVGSBIEFTMBD-WDEREUQCSA-N 1 1 227.304 0.808 20 30 BCEDMO C=CCCC[N@H+]1C[C@H](C(=O)OC)C[C@H](O)C1 ZINC000592193488 347749083 /nfs/dbraw/zinc/74/90/83/347749083.db2.gz ANYVGSBIEFTMBD-MNOVXSKESA-N 1 1 227.304 0.808 20 30 BCEDMO C=C(C)CC[N@H+]1C[C@H](C(=O)OC)C[C@H](O)C1 ZINC000592207012 347757282 /nfs/dbraw/zinc/75/72/82/347757282.db2.gz NUAKMDCZDHRRJF-MNOVXSKESA-N 1 1 227.304 0.808 20 30 BCEDMO CC#CCC[N@@H+]1C[C@@H](O)C[C@H](C(=O)OC)C1 ZINC000592209173 347757730 /nfs/dbraw/zinc/75/77/30/347757730.db2.gz VODZHPHKOIGAMT-QWRGUYRKSA-N 1 1 225.288 0.256 20 30 BCEDMO CC(C)[C@@H](C#N)NC(=O)[C@@H]1CC[N@@H+](C)[C@@H]1C ZINC000592762251 347815374 /nfs/dbraw/zinc/81/53/74/347815374.db2.gz HUEUCVGIMJGCCC-GMTAPVOTSA-N 1 1 223.320 0.991 20 30 BCEDMO Cc1cncc(CC[N@H+]2CC[C@@](O)(CC#N)C2)n1 ZINC000593034021 347842796 /nfs/dbraw/zinc/84/27/96/347842796.db2.gz BJYWGRJVXQYJRR-ZDUSSCGKSA-N 1 1 246.314 0.678 20 30 BCEDMO COC[C@@H]1C[C@@H](O)C[N@@H+]1Cc1ccnc(C#N)c1 ZINC000593065034 347849491 /nfs/dbraw/zinc/84/94/91/347849491.db2.gz WROXTCMHQLFXFY-QWHCGFSZSA-N 1 1 247.298 0.535 20 30 BCEDMO COC[C@@H]1C[C@@H](O)C[N@H+]1Cc1ccnc(C#N)c1 ZINC000593065034 347849495 /nfs/dbraw/zinc/84/94/95/347849495.db2.gz WROXTCMHQLFXFY-QWHCGFSZSA-N 1 1 247.298 0.535 20 30 BCEDMO CC(C)O[C@H]1CCC[N@H+](CC(=O)NCC#N)C1 ZINC000593054953 347852708 /nfs/dbraw/zinc/85/27/08/347852708.db2.gz IEXUZDOBAQYDAB-NSHDSACASA-N 1 1 239.319 0.516 20 30 BCEDMO CC(C)O[C@H]1CCC[N@@H+](CC(=O)NCC#N)C1 ZINC000593054953 347852710 /nfs/dbraw/zinc/85/27/10/347852710.db2.gz IEXUZDOBAQYDAB-NSHDSACASA-N 1 1 239.319 0.516 20 30 BCEDMO Cn1c[nH+]cc1CCNc1ncncc1C#N ZINC000401777712 347832457 /nfs/dbraw/zinc/83/24/57/347832457.db2.gz OIHZDILPNRTOKB-UHFFFAOYSA-N 1 1 228.259 0.158 20 30 BCEDMO CC[N@@H+](CC(=O)NCC#N)[C@@H](C)C(C)C ZINC000066664808 347860671 /nfs/dbraw/zinc/86/06/71/347860671.db2.gz SCONGLVOWRWMHM-JTQLQIEISA-N 1 1 211.309 0.993 20 30 BCEDMO CC[C@@H](CC#N)[NH2+][C@H](C)C(=O)NC(=O)NC ZINC000577387013 365941702 /nfs/dbraw/zinc/94/17/02/365941702.db2.gz WGOQCAQQVSJGNL-SFYZADRCSA-N 1 1 226.280 0.112 20 30 BCEDMO CC[C@H](C#N)C(=O)N1CC[C@H]2C[N@@H+](C)C[C@H]21 ZINC000593721615 347937128 /nfs/dbraw/zinc/93/71/28/347937128.db2.gz QYQMBANCHOZVLO-OUAUKWLOSA-N 1 1 221.304 0.699 20 30 BCEDMO CC[C@@H](C#N)C(=O)NCC[N@@H+](C)CCCOC ZINC000593486218 347904652 /nfs/dbraw/zinc/90/46/52/347904652.db2.gz QGBYFNYOQDMUSD-NSHDSACASA-N 1 1 241.335 0.621 20 30 BCEDMO CC[C@H](C#N)C(=O)NCC[N@H+]1CC[C@H](C)C1 ZINC000593499465 347906660 /nfs/dbraw/zinc/90/66/60/347906660.db2.gz SFOGGTCMQFLWPG-WDEREUQCSA-N 1 1 223.320 0.994 20 30 BCEDMO CC[C@@H](CC#N)[NH2+]CC(=O)N(C)C1CC1 ZINC000594006835 347984141 /nfs/dbraw/zinc/98/41/41/347984141.db2.gz ORGNOLBCKDFOKD-VIFPVBQESA-N 1 1 209.293 0.889 20 30 BCEDMO C[C@@H](CCC#N)N1CC[N@H+]2C[C@H](O)C[C@H]2C1 ZINC000594026070 347992153 /nfs/dbraw/zinc/99/21/53/347992153.db2.gz ZLLDAQHLMMMUJO-SDDRHHMPSA-N 1 1 223.320 0.429 20 30 BCEDMO C[C@@H]1CC[N@@H+](CC(=O)N2CC[C@@](F)(C#N)C2)C1 ZINC000594342879 348036767 /nfs/dbraw/zinc/03/67/67/348036767.db2.gz MKXUKAPMRAZNKY-ZYHUDNBSSA-N 1 1 239.294 0.792 20 30 BCEDMO C[C@@H]1CC[N@@H+](CC(=O)N2CC[C@](F)(C#N)C2)C1 ZINC000594342878 348036916 /nfs/dbraw/zinc/03/69/16/348036916.db2.gz MKXUKAPMRAZNKY-PWSUYJOCSA-N 1 1 239.294 0.792 20 30 BCEDMO N#CCCCC(=O)N1CCN(c2[nH]cc[nH+]2)CC1 ZINC000594345083 348037581 /nfs/dbraw/zinc/03/75/81/348037581.db2.gz NKFPJMNOQVRWSV-UHFFFAOYSA-N 1 1 247.302 0.752 20 30 BCEDMO C[C@@H]1CNCCN1C(=O)[C@@H]([NH3+])CCCCC#N ZINC000594427963 348045066 /nfs/dbraw/zinc/04/50/66/348045066.db2.gz YPDHJUKVNVFYKZ-MNOVXSKESA-N 1 1 238.335 0.218 20 30 BCEDMO C[C@H]1CN(C(=O)[C@@H]([NH3+])CCCCC#N)CCN1 ZINC000594425608 348052362 /nfs/dbraw/zinc/05/23/62/348052362.db2.gz LNDVCALYBPQQFL-QWRGUYRKSA-N 1 1 238.335 0.218 20 30 BCEDMO CO[C@](C)(CO)C[NH2+]Cc1nc(C#N)cs1 ZINC000594512986 348061988 /nfs/dbraw/zinc/06/19/88/348061988.db2.gz ZINCQFKXYDMSKB-JTQLQIEISA-N 1 1 241.316 0.502 20 30 BCEDMO CC(C)[N@@H+](C)C[C@@H](O)CN1CC(C#N)C1 ZINC000594713833 348104994 /nfs/dbraw/zinc/10/49/94/348104994.db2.gz IESJWDVPYSCUBT-LLVKDONJSA-N 1 1 211.309 0.143 20 30 BCEDMO N#Cc1ccc(C[NH2+][C@H]2CCNC2=O)o1 ZINC000594961052 348151571 /nfs/dbraw/zinc/15/15/71/348151571.db2.gz DQZWZVCABPLUFX-VIFPVBQESA-N 1 1 205.217 0.129 20 30 BCEDMO N#Cc1csc(C[NH2+][C@H]2C[C@H](O)C2)n1 ZINC000595001104 348169354 /nfs/dbraw/zinc/16/93/54/348169354.db2.gz QVHOZLPZFJVCPJ-FKQCQYRASA-N 1 1 209.274 0.628 20 30 BCEDMO CC[N@@H+](C[C@@H](C)C#N)C[C@@H]1CNC(=O)C1 ZINC000595297687 348216827 /nfs/dbraw/zinc/21/68/27/348216827.db2.gz JGENPJQCBBEZQV-UWVGGRQHSA-N 1 1 209.293 0.604 20 30 BCEDMO CC[N@H+](CCC#N)C[C@@]1(O)CCCOC1 ZINC000595336097 348220714 /nfs/dbraw/zinc/22/07/14/348220714.db2.gz ZZPIQOCTEXYLLY-NSHDSACASA-N 1 1 212.293 0.763 20 30 BCEDMO CC[N@@H+](CCC#N)C[C@@]1(O)CCCOC1 ZINC000595336097 348220715 /nfs/dbraw/zinc/22/07/15/348220715.db2.gz ZZPIQOCTEXYLLY-NSHDSACASA-N 1 1 212.293 0.763 20 30 BCEDMO C#CCNC(=O)CCCC[NH+]1CCOCC1 ZINC000170693330 187390605 /nfs/dbraw/zinc/39/06/05/187390605.db2.gz QWAVZNIFEBOCMI-UHFFFAOYSA-N 1 1 224.304 0.238 20 30 BCEDMO C=CCCS(=O)(=O)NCC[N@H+](C)C1CC1 ZINC000360170102 166291178 /nfs/dbraw/zinc/29/11/78/166291178.db2.gz WRXFDIRQSKTOMU-UHFFFAOYSA-N 1 1 232.349 0.576 20 30 BCEDMO 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240.347 0.990 20 30 BCEDMO C[C@H](O)C[N@@H+](C)C[C@H](O)CC(C)(C)C#N ZINC000598592518 348998323 /nfs/dbraw/zinc/99/83/23/348998323.db2.gz LMARLTLPFPCDHS-VHSXEESVSA-N 1 1 214.309 0.600 20 30 BCEDMO C[N@@H+](CCCO)C[C@@H](O)CC(C)(C)C#N ZINC000598614015 349000258 /nfs/dbraw/zinc/00/02/58/349000258.db2.gz AGGXTAGSJREWFR-JTQLQIEISA-N 1 1 214.309 0.601 20 30 BCEDMO CC(C)(C#N)C[C@H](O)C[N@H+]1CC[C@@](F)(CO)C1 ZINC000598614570 349000385 /nfs/dbraw/zinc/00/03/85/349000385.db2.gz LPODDJNBYSSMJP-JQWIXIFHSA-N 1 1 244.310 0.693 20 30 BCEDMO C[N@H+]1CC[C@@H](C(=O)N2CC[C@](C)(C#N)C2)C1 ZINC000598409489 348965374 /nfs/dbraw/zinc/96/53/74/348965374.db2.gz BCKCWYAZLMKOCG-ZYHUDNBSSA-N 1 1 221.304 0.700 20 30 BCEDMO CC(=O)NCC[N@H+](C)C[C@H](O)CC(C)(C)C#N ZINC000598626133 349003641 /nfs/dbraw/zinc/00/36/41/349003641.db2.gz SGOJSYZXUFDXID-LLVKDONJSA-N 1 1 241.335 0.355 20 30 BCEDMO C[C@H](CCO)[N@@H+](C)C[C@@H](O)CC(C)(C)C#N ZINC000598622901 349003901 /nfs/dbraw/zinc/00/39/01/349003901.db2.gz 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/nfs/dbraw/zinc/08/92/34/350089234.db2.gz PFLBBWOTLCFTFW-UHFFFAOYSA-N 1 1 243.326 0.894 20 30 BCEDMO C=CCC[N@@H+](C)[C@H](C)CS(C)(=O)=O ZINC000133073827 191036629 /nfs/dbraw/zinc/03/66/29/191036629.db2.gz MYELWQVLZQPFSD-SECBINFHSA-N 1 1 205.323 0.927 20 30 BCEDMO C=CCC[N@H+](C)[C@H](C)CS(C)(=O)=O ZINC000133073827 191036632 /nfs/dbraw/zinc/03/66/32/191036632.db2.gz MYELWQVLZQPFSD-SECBINFHSA-N 1 1 205.323 0.927 20 30 BCEDMO CC(C)[C@@H](C#N)N1CC[NH+](CCCO)CC1 ZINC000609486750 350175343 /nfs/dbraw/zinc/17/53/43/350175343.db2.gz QCRJHGIVJSRKCT-GFCCVEGCSA-N 1 1 225.336 0.535 20 30 BCEDMO C#CC[N@H+]1CCCN(c2ncccn2)CC1 ZINC000365260648 350193181 /nfs/dbraw/zinc/19/31/81/350193181.db2.gz SHSKSECOURKMTN-UHFFFAOYSA-N 1 1 216.288 0.622 20 30 BCEDMO COCCN(CC#N)CCn1cc[nH+]c1C ZINC000316496778 350217383 /nfs/dbraw/zinc/21/73/83/350217383.db2.gz QCLBKAMMERELAI-UHFFFAOYSA-N 1 1 222.292 0.664 20 30 BCEDMO C[C@@H]1C[N@@H+](C)CCN1c1cc(C#N)ncn1 ZINC000309294174 350268703 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222.332 0.806 20 30 BCEDMO COC[C@](C)(C#N)NC(=O)[C@H]1CCC[N@H+]1C ZINC000408396474 385942286 /nfs/dbraw/zinc/94/22/86/385942286.db2.gz PNGLUPNTXSBOEH-KOLCDFICSA-N 1 1 225.292 0.125 20 30 BCEDMO C#CCN1CCC[N@H+](CC(C)(C)O)CC1 ZINC000372547715 533152249 /nfs/dbraw/zinc/15/22/49/533152249.db2.gz OKTAQXRSLVTDLJ-UHFFFAOYSA-N 1 1 210.321 0.398 20 30 BCEDMO COc1ccc(C[NH+]2C[C@H](O)[C@@H](O)C2)cc1C#N ZINC000234938022 386118783 /nfs/dbraw/zinc/11/87/83/386118783.db2.gz HAZFPFBYUOJUBW-RYUDHWBXSA-N 1 1 248.282 0.104 20 30 BCEDMO C[C@@H]1CO[C@@H](CO)C[N@H+]1CCCCC#N ZINC000088092316 386080012 /nfs/dbraw/zinc/08/00/12/386080012.db2.gz KFCSHAYQKZSWDT-GHMZBOCLSA-N 1 1 212.293 0.762 20 30 BCEDMO C#CCNC(=O)CC[N@H+](C(C)C)C1CC1 ZINC000293648886 533161337 /nfs/dbraw/zinc/16/13/37/533161337.db2.gz XXIRWDLYXYWCMY-UHFFFAOYSA-N 1 1 208.305 0.999 20 30 BCEDMO COCC[N@@H+](C)CCCNC(=O)[C@@H](C)C#N ZINC000347069451 386215650 /nfs/dbraw/zinc/21/56/50/386215650.db2.gz MZSOSAFOJITNFK-JTQLQIEISA-N 1 1 227.308 0.231 20 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C[C@@H]1C[N@@H+](CCCCC#N)C[C@@H](C(N)=O)O1 ZINC000122858909 386522677 /nfs/dbraw/zinc/52/26/77/386522677.db2.gz SXJXCYIHJURRIS-ZJUUUORDSA-N 1 1 225.292 0.255 20 30 BCEDMO N#Cc1ccc(C[N@H+]2CCC[C@](O)(CO)C2)nc1 ZINC000572732990 386525001 /nfs/dbraw/zinc/52/50/01/386525001.db2.gz WBAREUXYTOLECO-CYBMUJFWSA-N 1 1 247.298 0.272 20 30 BCEDMO N#Cc1ccc(C[N@@H+]2CCC[C@](O)(CO)C2)nc1 ZINC000572732990 386525008 /nfs/dbraw/zinc/52/50/08/386525008.db2.gz WBAREUXYTOLECO-CYBMUJFWSA-N 1 1 247.298 0.272 20 30 BCEDMO C=CCNC(=O)CN1CC[N@H+](CC)C[C@H]1CC ZINC000451725809 386458568 /nfs/dbraw/zinc/45/85/68/386458568.db2.gz PHNSDRTUEAKBCO-GFCCVEGCSA-N 1 1 239.363 0.705 20 30 BCEDMO CC#CC[N@@H+](C)CCN1CCO[C@@H](C)C1 ZINC000339759238 386593782 /nfs/dbraw/zinc/59/37/82/386593782.db2.gz XXCGMYJDRIWRGR-LBPRGKRZSA-N 1 1 210.321 0.662 20 30 BCEDMO C=CCN(CC=C)C(=O)C[N@@H+](CCO)C1CC1 ZINC000048065224 386566304 /nfs/dbraw/zinc/56/63/04/386566304.db2.gz CHVIUUDKQDUEGB-UHFFFAOYSA-N 1 1 238.331 0.644 20 30 BCEDMO C=CCN(CC=C)C(=O)C[N@H+](CCO)C1CC1 ZINC000048065224 386566311 /nfs/dbraw/zinc/56/63/11/386566311.db2.gz CHVIUUDKQDUEGB-UHFFFAOYSA-N 1 1 238.331 0.644 20 30 BCEDMO O=C(NCC[NH+]1CCC1)[C@H]1COCCO1 ZINC000328817264 386623829 /nfs/dbraw/zinc/62/38/29/386623829.db2.gz NZUOGXYPYJELBV-SECBINFHSA-N 1 1 214.265 0.064 20 30 BCEDMO C=CC[N@@H+](C)C[C@@H]1CCS(=O)(=O)C1 ZINC000336646748 386640462 /nfs/dbraw/zinc/64/04/62/386640462.db2.gz CZDQIPUIEUQAJB-VIFPVBQESA-N 1 1 203.307 0.539 20 30 BCEDMO C=CC[N@H+](C)C[C@@H]1CCS(=O)(=O)C1 ZINC000336646748 386640467 /nfs/dbraw/zinc/64/04/67/386640467.db2.gz CZDQIPUIEUQAJB-VIFPVBQESA-N 1 1 203.307 0.539 20 30 BCEDMO C=C(C)CNC(=O)CC[NH+]1CCN(CC)CC1 ZINC000428120753 386660676 /nfs/dbraw/zinc/66/06/76/386660676.db2.gz UERKBSCKPFKYSS-UHFFFAOYSA-N 1 1 239.363 0.706 20 30 BCEDMO C[C@@H](C[NH+]1CCOCC1)C(=O)Nc1nc[nH]n1 ZINC000328995533 386666868 /nfs/dbraw/zinc/66/68/68/386666868.db2.gz GLNIWTKUGJQELX-QMMMGPOBSA-N 1 1 239.279 0.361 20 30 BCEDMO 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C=CCCS(=O)(=O)NC[C@@H]1CCC[N@H+](C)C1 ZINC000120468795 387186425 /nfs/dbraw/zinc/18/64/25/387186425.db2.gz WRLGEPGVLIHWSN-NSHDSACASA-N 1 1 246.376 0.824 20 30 BCEDMO C=CCn1nnnc1SC[C@@H]1CC[N@H+](C)C1 ZINC000187681733 387224858 /nfs/dbraw/zinc/22/48/58/387224858.db2.gz JUUOIRAEDGZTHH-SECBINFHSA-N 1 1 239.348 0.903 20 30 BCEDMO N#CCCN[C@H]1CCC[N@H+](CCCO)C1 ZINC000572158524 387253469 /nfs/dbraw/zinc/25/34/69/387253469.db2.gz XGFFODJHVUWKMS-NSHDSACASA-N 1 1 211.309 0.336 20 30 BCEDMO N#CCC[NH2+][C@H]1CCCN(CCCO)C1 ZINC000572158524 387253472 /nfs/dbraw/zinc/25/34/72/387253472.db2.gz XGFFODJHVUWKMS-NSHDSACASA-N 1 1 211.309 0.336 20 30 BCEDMO C#CC[N@@H+](C)CCCNC(=O)C[C@@H]1CCCO1 ZINC000392756694 387281148 /nfs/dbraw/zinc/28/11/48/387281148.db2.gz IINCGOSKCGFYAG-LBPRGKRZSA-N 1 1 238.331 0.627 20 30 BCEDMO C#CC[NH+](CC#C)CCOCC(F)F ZINC000189487952 387285915 /nfs/dbraw/zinc/28/59/15/387285915.db2.gz IATNURSSEIBXLP-UHFFFAOYSA-N 1 1 201.216 0.837 20 30 BCEDMO CS(=O)(=O)CC1(C[NH2+]CCC#N)CC1 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ZINC000336507191 387332148 /nfs/dbraw/zinc/33/21/48/387332148.db2.gz QJMUVERYAZOSIB-SECBINFHSA-N 1 1 210.281 0.103 20 30 BCEDMO C[N@@H+](CCC(N)=O)C[C@H](O)c1ccc(C#N)cc1 ZINC000286615819 387335238 /nfs/dbraw/zinc/33/52/38/387335238.db2.gz XIMYWBIVQCKAQJ-LBPRGKRZSA-N 1 1 247.298 0.399 20 30 BCEDMO C#CCC[N@@H+]1CCSC[C@H]1CC(=O)OC ZINC000270459679 387429352 /nfs/dbraw/zinc/42/93/52/387429352.db2.gz ADTONRYMWOZXIG-SNVBAGLBSA-N 1 1 227.329 0.990 20 30 BCEDMO C#CCC[N@@H+]1CCCN(Cc2cnn(C)c2)CC1 ZINC000270590760 387433858 /nfs/dbraw/zinc/43/38/58/387433858.db2.gz KGIZUWYHQOWWBO-UHFFFAOYSA-N 1 1 246.358 0.951 20 30 BCEDMO C=C[C@@H]1OCC[C@H]1NC(=O)C[N@@H+]1CC[C@@H](C)C1 ZINC000515867260 387436670 /nfs/dbraw/zinc/43/66/70/387436670.db2.gz JWTHRCOSAKMHRZ-UTUOFQBUSA-N 1 1 238.331 0.788 20 30 BCEDMO C#CC[N@@H+](CC)CCCOC(=O)NC(N)=O ZINC000271420535 387443694 /nfs/dbraw/zinc/44/36/94/387443694.db2.gz YHDQJYMONIRQOT-UHFFFAOYSA-N 1 1 227.264 0.137 20 30 BCEDMO C=C(C)C[N@@H+]1CCSC[C@H]1C(N)=O 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ZINC000426129721 387540431 /nfs/dbraw/zinc/54/04/31/387540431.db2.gz SMWWQKVFUCPXAR-QMMMGPOBSA-N 1 1 249.236 0.900 20 30 BCEDMO C[C@@H](C#N)CNC(=O)NCC[N@@H+]1CC=CCC1 ZINC000527520775 387591865 /nfs/dbraw/zinc/59/18/65/387591865.db2.gz UETAIQVXPUDQDT-NSHDSACASA-N 1 1 236.319 0.707 20 30 BCEDMO C=C[C@@](C)(O)CC(=O)N(C)C[C@H]1CCC[N@H+]1C ZINC000422041656 387547641 /nfs/dbraw/zinc/54/76/41/387547641.db2.gz URCZXPZIPHZHGH-DGCLKSJQSA-N 1 1 240.347 0.866 20 30 BCEDMO C#Cc1ccc(C[N@@H+]2CC[C@@H](C(N)=O)C2)cc1 ZINC000279084511 387558995 /nfs/dbraw/zinc/55/89/95/387558995.db2.gz SZKVQLCEYDBAHH-CYBMUJFWSA-N 1 1 228.295 0.975 20 30 BCEDMO C=C(Cl)C[N@H+]1CC[C@@]2(CNC(=O)C2)C1 ZINC000278939527 387560100 /nfs/dbraw/zinc/56/01/00/387560100.db2.gz UIESXAHJQPBXSD-SNVBAGLBSA-N 1 1 214.696 0.951 20 30 BCEDMO CCN(C)C(=O)CC[N@H+](C)C[C@H](C)C#N ZINC000431370004 387704724 /nfs/dbraw/zinc/70/47/24/387704724.db2.gz PMIGRXKJLGREQE-SNVBAGLBSA-N 1 1 211.309 0.946 20 30 BCEDMO CCN(C)C(=O)CC[N@@H+](C)C[C@H](C)C#N ZINC000431370004 387704731 /nfs/dbraw/zinc/70/47/31/387704731.db2.gz PMIGRXKJLGREQE-SNVBAGLBSA-N 1 1 211.309 0.946 20 30 BCEDMO CCN(C)C(=O)CC[N@H+](C)C[C@@H](C)C#N ZINC000431370003 387706135 /nfs/dbraw/zinc/70/61/35/387706135.db2.gz PMIGRXKJLGREQE-JTQLQIEISA-N 1 1 211.309 0.946 20 30 BCEDMO CCN(C)C(=O)CC[N@@H+](C)C[C@@H](C)C#N ZINC000431370003 387706140 /nfs/dbraw/zinc/70/61/40/387706140.db2.gz PMIGRXKJLGREQE-JTQLQIEISA-N 1 1 211.309 0.946 20 30 BCEDMO C[C@H](C(=O)NC1(C#N)CCC1)[N@@H+](C)CCCO ZINC000440960086 387715278 /nfs/dbraw/zinc/71/52/78/387715278.db2.gz HIKIJIVIYYTHON-SNVBAGLBSA-N 1 1 239.319 0.252 20 30 BCEDMO C[C@@H](C(=O)NC1(C#N)CCC1)[N@@H+](C)CCCO ZINC000440960083 387715979 /nfs/dbraw/zinc/71/59/79/387715979.db2.gz HIKIJIVIYYTHON-JTQLQIEISA-N 1 1 239.319 0.252 20 30 BCEDMO C=CCCC(=O)N[C@@H]1CCC[N@H+](CCCO)C1 ZINC000452377931 387811786 /nfs/dbraw/zinc/81/17/86/387811786.db2.gz SOLITQBWGWWEBM-GFCCVEGCSA-N 1 1 240.347 0.916 20 30 BCEDMO N#C[C@@H]1CC[C@@H](NC[C@@H](O)C[NH+]2CCCC2)C1 ZINC000442763620 387835982 /nfs/dbraw/zinc/83/59/82/387835982.db2.gz BCMAPVSPUMNYHB-JHJVBQTASA-N 1 1 237.347 0.725 20 30 BCEDMO CC[N@@H+](C)CCNC(=O)[C@H]([NH3+])CCCC#N ZINC000424164529 387848636 /nfs/dbraw/zinc/84/86/36/387848636.db2.gz ZNMHGOLWBWLGCM-SNVBAGLBSA-N 1 1 226.324 0.075 20 30 BCEDMO C=C(C)CCNC(=O)[C@H]1C[N@H+](CC)CCO1 ZINC000452715536 387894617 /nfs/dbraw/zinc/89/46/17/387894617.db2.gz DEIJKQAJICBWAT-LLVKDONJSA-N 1 1 226.320 0.790 20 30 BCEDMO C=C(C)CCNC(=O)[C@H]1C[N@@H+](CC)CCO1 ZINC000452715536 387894620 /nfs/dbraw/zinc/89/46/20/387894620.db2.gz DEIJKQAJICBWAT-LLVKDONJSA-N 1 1 226.320 0.790 20 30 BCEDMO C=CCn1cc(C[NH2+][C@@H]2CCOC2)nn1 ZINC000424175499 387882578 /nfs/dbraw/zinc/88/25/78/387882578.db2.gz ULZUJNQVOBTHQE-SECBINFHSA-N 1 1 208.265 0.343 20 30 BCEDMO C=C(CC)C[NH+]1CCN(C[C@@H](C)O)CC1 ZINC000444653694 387900650 /nfs/dbraw/zinc/90/06/50/387900650.db2.gz MOLPDJPSWOEKAG-GFCCVEGCSA-N 1 1 212.337 0.951 20 30 BCEDMO 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C=CC[N@H+]1CC[C@@H](NC(=O)NC2CC2)C1 ZINC000274001604 166359464 /nfs/dbraw/zinc/35/94/64/166359464.db2.gz NFWKCICEQOBDJQ-SNVBAGLBSA-N 1 1 209.293 0.708 20 30 BCEDMO C=CCNC(=O)C[N@H+]1[C@H](C)CCC[C@H]1CO ZINC000269699885 166367773 /nfs/dbraw/zinc/36/77/73/166367773.db2.gz LTPZSIWIPOUHJX-MNOVXSKESA-N 1 1 226.320 0.524 20 30 BCEDMO C=CCNC(=O)C[N@H+]1CCSC[C@@H]1C ZINC000172592790 166368802 /nfs/dbraw/zinc/36/88/02/166368802.db2.gz HLCMJDOHUCXYRV-VIFPVBQESA-N 1 1 214.334 0.726 20 30 BCEDMO C=CCNC(=O)C[N@@H+]1CCSC[C@@H]1C ZINC000172592790 166368803 /nfs/dbraw/zinc/36/88/03/166368803.db2.gz HLCMJDOHUCXYRV-VIFPVBQESA-N 1 1 214.334 0.726 20 30 BCEDMO C=CCNC(=O)NC[C@@H]1CCC[N@@H+]1CC ZINC000078802532 166378635 /nfs/dbraw/zinc/37/86/35/166378635.db2.gz GYXNMIAVOJKUHQ-JTQLQIEISA-N 1 1 211.309 0.956 20 30 BCEDMO C=CCNC(=O)[C@@H](C)N1CCC[N@@H+](C)CC1 ZINC000267952408 166382711 /nfs/dbraw/zinc/38/27/11/166382711.db2.gz WVMLWZLEAFEWIM-LLVKDONJSA-N 1 1 225.336 0.315 20 30 BCEDMO C=CCNC(=O)[C@@H](C)[N@@H+]1CCCN(C)CC1 ZINC000267952408 166382715 /nfs/dbraw/zinc/38/27/15/166382715.db2.gz WVMLWZLEAFEWIM-LLVKDONJSA-N 1 1 225.336 0.315 20 30 BCEDMO C=CCNC(=O)[C@H](C)[N@H+](C)CCCC(=O)NC ZINC000154763736 166387414 /nfs/dbraw/zinc/38/74/14/166387414.db2.gz NAYGZJSHUZKDEC-JTQLQIEISA-N 1 1 241.335 0.135 20 30 BCEDMO C=CCOCC[N@@H+]1C[C@@H](C)O[C@H](CO)C1 ZINC000339119572 166418976 /nfs/dbraw/zinc/41/89/76/166418976.db2.gz SQISAVHJNDUQLV-MNOVXSKESA-N 1 1 215.293 0.271 20 30 BCEDMO C=CCOCC[N@H+]1C[C@@H](C)O[C@H](CO)C1 ZINC000339119572 166418974 /nfs/dbraw/zinc/41/89/74/166418974.db2.gz SQISAVHJNDUQLV-MNOVXSKESA-N 1 1 215.293 0.271 20 30 BCEDMO N#Cc1cnnc(N[C@H]2CCn3cc[nH+]c3C2)c1 ZINC000596200608 410890901 /nfs/dbraw/zinc/89/09/01/410890901.db2.gz MTHISYHYBIEXNV-JTQLQIEISA-N 1 1 240.270 0.972 20 30 BCEDMO CC(C)NC(=O)C[NH2+]Cc1ccc(C#N)o1 ZINC000135481246 167057872 /nfs/dbraw/zinc/05/78/72/167057872.db2.gz PBTIROVUKGUVFC-UHFFFAOYSA-N 1 1 221.260 0.765 20 30 BCEDMO C=C(C)[C@H](CO)[N@@H+](C)C[C@@H]1COCCO1 ZINC000661611995 411053929 /nfs/dbraw/zinc/05/39/29/411053929.db2.gz NOZBZHBNQDPFDF-MNOVXSKESA-N 1 1 215.293 0.271 20 30 BCEDMO Cc1cc(N2CC[C@@](O)(CC#N)C2)nc(C)[nH+]1 ZINC000591977359 411131785 /nfs/dbraw/zinc/13/17/85/411131785.db2.gz WXDLOZCDQCNTTK-LBPRGKRZSA-N 1 1 232.287 0.948 20 30 BCEDMO C=CCNC(=O)[C@H](C)[N@@H+](C)CC1=CCCOC1 ZINC000661657755 411134260 /nfs/dbraw/zinc/13/42/60/411134260.db2.gz VKVKLCAUPZFAMJ-NSHDSACASA-N 1 1 238.331 0.956 20 30 BCEDMO C=CCC[N@H+](C)C[C@H](O)CN(C)CCOC ZINC000653636194 411153140 /nfs/dbraw/zinc/15/31/40/411153140.db2.gz VITZJEGJOOHXLN-LBPRGKRZSA-N 1 1 230.352 0.433 20 30 BCEDMO C=CCNC(=O)C[N@H+](C[C@@H](C)O)C1CC1 ZINC000653896287 411213018 /nfs/dbraw/zinc/21/30/18/411213018.db2.gz PDBZQAFXNPHPLV-SECBINFHSA-N 1 1 212.293 0.134 20 30 BCEDMO C=CCOCC[N@H+]1CCc2cnc(N)nc2C1 ZINC000623292525 411273036 /nfs/dbraw/zinc/27/30/36/411273036.db2.gz RGUBCIKOYWIAIT-UHFFFAOYSA-N 1 1 234.303 0.620 20 30 BCEDMO C=CCOCC[N@@H+]1CCc2cnc(N)nc2C1 ZINC000623292525 411273039 /nfs/dbraw/zinc/27/30/39/411273039.db2.gz RGUBCIKOYWIAIT-UHFFFAOYSA-N 1 1 234.303 0.620 20 30 BCEDMO C=CCCn1cc(C[N@H+]2CC[C@@H](O)[C@H]2C)nn1 ZINC000653750363 411321508 /nfs/dbraw/zinc/32/15/08/411321508.db2.gz CFUKFGSURNCRCF-ZYHUDNBSSA-N 1 1 236.319 0.809 20 30 BCEDMO C=CCCn1cc(C[N@@H+]2CC[C@@H](O)[C@H]2C)nn1 ZINC000653750363 411321511 /nfs/dbraw/zinc/32/15/11/411321511.db2.gz CFUKFGSURNCRCF-ZYHUDNBSSA-N 1 1 236.319 0.809 20 30 BCEDMO C=C[C@H](CO)[NH2+]Cc1cccnc1OC ZINC000662168753 411372741 /nfs/dbraw/zinc/37/27/41/411372741.db2.gz SQNYYTRAVPVDGC-SNVBAGLBSA-N 1 1 208.261 0.727 20 30 BCEDMO C#CCNC(=O)[C@H](C)O[NH+]=C(N)[C@H]1C[C@@H]1C ZINC000491451853 411393761 /nfs/dbraw/zinc/39/37/61/411393761.db2.gz HYMZYHCSDBOFLP-CIUDSAMLSA-N 1 1 223.276 0.279 20 30 BCEDMO C=CCCS(=O)(=O)N(C)CC1C[NH+](C)C1 ZINC000657123079 411408448 /nfs/dbraw/zinc/40/84/48/411408448.db2.gz QNBMQAUEHVSIHH-UHFFFAOYSA-N 1 1 232.349 0.386 20 30 BCEDMO C=C(C)CCN1CC[N@H+]2C[C@H](O)C[C@H]2C1 ZINC000405295775 411424449 /nfs/dbraw/zinc/42/44/49/411424449.db2.gz GOUDBXOBJGVSDV-NWDGAFQWSA-N 1 1 210.321 0.703 20 30 BCEDMO C=C(C)CC[N@@H+]1CCN2C[C@H](O)C[C@H]2C1 ZINC000405295775 411424450 /nfs/dbraw/zinc/42/44/50/411424450.db2.gz GOUDBXOBJGVSDV-NWDGAFQWSA-N 1 1 210.321 0.703 20 30 BCEDMO C=C(C)CC[N@H+]1CCN2C[C@H](O)C[C@H]2C1 ZINC000405295775 411424453 /nfs/dbraw/zinc/42/44/53/411424453.db2.gz GOUDBXOBJGVSDV-NWDGAFQWSA-N 1 1 210.321 0.703 20 30 BCEDMO C=CCCNC(=O)N1CC[NH2+]C[C@@](C)(F)C1 ZINC000659563356 411436605 /nfs/dbraw/zinc/43/66/05/411436605.db2.gz UFIBAUFUTHLUIW-LLVKDONJSA-N 1 1 229.299 0.906 20 30 BCEDMO C=CCCn1cc(C[NH2+][C@@H](C)CO)nn1 ZINC000657378147 411486994 /nfs/dbraw/zinc/48/69/94/411486994.db2.gz HHYLFXXJVODGTH-VIFPVBQESA-N 1 1 210.281 0.325 20 30 BCEDMO C=CCCNC(=O)NCC(F)(F)C[NH3+] ZINC000659533063 411494871 /nfs/dbraw/zinc/49/48/71/411494871.db2.gz XVEHXBYBQVEQSP-UHFFFAOYSA-N 1 1 207.224 0.456 20 30 BCEDMO C=CCCn1cc(C[NH2+][C@H](C)CC(N)=O)nn1 ZINC000657401898 411496430 /nfs/dbraw/zinc/49/64/30/411496430.db2.gz HPHPNCUNGMFMOF-SECBINFHSA-N 1 1 237.307 0.208 20 30 BCEDMO C=C[C@H](CO)[NH2+]Cc1cc2n(n1)CCCC2 ZINC000657794569 411599350 /nfs/dbraw/zinc/59/93/50/411599350.db2.gz TUMDKLIFDAGTIT-SNVBAGLBSA-N 1 1 221.304 0.856 20 30 BCEDMO C=CCCn1cc(C[NH2+][C@H]2C[C@H](O)C2)nn1 ZINC000657809444 411601572 /nfs/dbraw/zinc/60/15/72/411601572.db2.gz YFDWBLIFXQVXDD-HOMQSWHASA-N 1 1 222.292 0.467 20 30 BCEDMO COCC#CC[N@@H+](CCOCCO)C1CCC1 ZINC000661099272 411707175 /nfs/dbraw/zinc/70/71/75/411707175.db2.gz LQXGKQJNLCCGGV-UHFFFAOYSA-N 1 1 241.331 0.500 20 30 BCEDMO C=CCNC(=O)C[N@H+]1C[C@@H]2C[C@H](O)CC[C@@H]2C1 ZINC000661201283 411732385 /nfs/dbraw/zinc/73/23/85/411732385.db2.gz FDKQRAYDIBJRQC-GRYCIOLGSA-N 1 1 238.331 0.381 20 30 BCEDMO C=CC[N@@H+](CC(=O)NCC)[C@H](C)COC ZINC000661248225 411742279 /nfs/dbraw/zinc/74/22/79/411742279.db2.gz SLMZPKVBLGPLQB-SNVBAGLBSA-N 1 1 214.309 0.645 20 30 BCEDMO C=CC[N@H+](CC(=O)NCC)[C@H](C)COC ZINC000661248225 411742283 /nfs/dbraw/zinc/74/22/83/411742283.db2.gz SLMZPKVBLGPLQB-SNVBAGLBSA-N 1 1 214.309 0.645 20 30 BCEDMO C=CC[N@@H+](CC(=O)N(C)CC)[C@@H](C)COC ZINC000661242517 411742352 /nfs/dbraw/zinc/74/23/52/411742352.db2.gz BOZBCBHUAOKJLH-NSHDSACASA-N 1 1 228.336 0.988 20 30 BCEDMO C=CC[N@H+](CC(=O)N(C)CC)[C@@H](C)COC ZINC000661242517 411742356 /nfs/dbraw/zinc/74/23/56/411742356.db2.gz BOZBCBHUAOKJLH-NSHDSACASA-N 1 1 228.336 0.988 20 30 BCEDMO C=CC[N@H+](C[C@H](O)COCC)[C@@H](C)COC ZINC000661242596 411743449 /nfs/dbraw/zinc/74/34/49/411743449.db2.gz CUHRQPQVZPZISA-RYUDHWBXSA-N 1 1 231.336 0.907 20 30 BCEDMO C=CC[C@H]1CCC[N@H+](CCCS(N)(=O)=O)C1 ZINC000661380585 411761886 /nfs/dbraw/zinc/76/18/86/411761886.db2.gz OJUWZXGQZIKBMQ-NSHDSACASA-N 1 1 246.376 0.953 20 30 BCEDMO C=CC[C@@H]1CCC[N@H+](Cc2nc(=O)n(C)[nH]2)C1 ZINC000661380206 411762815 /nfs/dbraw/zinc/76/28/15/411762815.db2.gz CBYTYLMOFJKNBK-SNVBAGLBSA-N 1 1 236.319 0.897 20 30 BCEDMO C[C@@H](Nc1cc(C#N)cnn1)C1=CC[N@@H+](C)CC1 ZINC000596186467 411828737 /nfs/dbraw/zinc/82/87/37/411828737.db2.gz KRLHXRHRSSNKGK-SNVBAGLBSA-N 1 1 243.314 1.411 20 30 BCEDMO C=C(C)C[NH+]1CCN(c2nc(N)ns2)CC1 ZINC000407947490 411848233 /nfs/dbraw/zinc/84/82/33/411848233.db2.gz BQHNLNFOWOSHTG-UHFFFAOYSA-N 1 1 239.348 0.818 20 30 BCEDMO CC#CC[N@H+]1CC[C@@H](CN2CCCC2=O)C1 ZINC000662051056 411966349 /nfs/dbraw/zinc/96/63/49/411966349.db2.gz NJTFALGDNNPXQU-GFCCVEGCSA-N 1 1 220.316 0.954 20 30 BCEDMO N#C[C@H]1CC[C@@H]([N@@H+]2CCc3nnc(N)cc3C2)C1 ZINC000563797001 411972696 /nfs/dbraw/zinc/97/26/96/411972696.db2.gz KENPRCXJQMMGMO-GXSJLCMTSA-N 1 1 243.314 1.109 20 30 BCEDMO N#C[C@H]1CC[C@@H]([N@H+]2CCc3nnc(N)cc3C2)C1 ZINC000563797001 411972699 /nfs/dbraw/zinc/97/26/99/411972699.db2.gz KENPRCXJQMMGMO-GXSJLCMTSA-N 1 1 243.314 1.109 20 30 BCEDMO CC(=O)[C@](C)(O)C[N@@H+]1CC[C@@](C)(C#N)C1 ZINC000662077615 411979743 /nfs/dbraw/zinc/97/97/43/411979743.db2.gz DELSLBVPJGSBQQ-WDEREUQCSA-N 1 1 210.277 0.562 20 30 BCEDMO CC(=O)[C@](C)(O)C[N@H+]1CC[C@@](C)(C#N)C1 ZINC000662077615 411979746 /nfs/dbraw/zinc/97/97/46/411979746.db2.gz DELSLBVPJGSBQQ-WDEREUQCSA-N 1 1 210.277 0.562 20 30 BCEDMO C=C[C@H](CO)NCC[C@@H]1CCCC[N@@H+]1C ZINC000662166298 411997234 /nfs/dbraw/zinc/99/72/34/411997234.db2.gz ZKTHXZQNDHVEJX-NEPJUHHUSA-N 1 1 212.337 0.997 20 30 BCEDMO C=C[C@H](CO)[NH2+]Cc1cc(OC)ccn1 ZINC000662165465 412014733 /nfs/dbraw/zinc/01/47/33/412014733.db2.gz HINPTBXDSQZXIT-SECBINFHSA-N 1 1 208.261 0.727 20 30 BCEDMO C=C[C@H](CO)[NH2+]CC(=O)Nc1ccccc1F ZINC000662166289 412015204 /nfs/dbraw/zinc/01/52/04/412015204.db2.gz YYHFHMDESKKLOE-SECBINFHSA-N 1 1 238.262 0.901 20 30 BCEDMO C=C[C@H](CO)[NH2+][C@@H](C)c1cnc(C)cn1 ZINC000662168348 412015844 /nfs/dbraw/zinc/01/58/44/412015844.db2.gz CBPADLNLHIGRCX-VHSXEESVSA-N 1 1 207.277 0.983 20 30 BCEDMO C=CCNC(=O)C[N@H+]1CC[C@@H]2COC[C@@H]2C1 ZINC000662040844 411958626 /nfs/dbraw/zinc/95/86/26/411958626.db2.gz SGMZAVCVSRLILE-MNOVXSKESA-N 1 1 224.304 0.257 20 30 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585675734 /nfs/dbraw/zinc/67/57/34/585675734.db2.gz CCTWRVFSKOAAIU-VXGBXAGGSA-N 1 1 238.331 0.625 20 30 BCEDMO C=C(C)CC[NH+]1CCN(CC[S@@](C)=O)CC1 ZINC000775633456 585682026 /nfs/dbraw/zinc/68/20/26/585682026.db2.gz TTWAMVRCFCPHDE-MRXNPFEDSA-N 1 1 244.404 0.949 20 30 BCEDMO C#C[C@@H]([NH2+]CC(=O)N(C)C1CC1)[C@@H]1CCCO1 ZINC000775791263 585684714 /nfs/dbraw/zinc/68/47/14/585684714.db2.gz LJKKHBAWGLLPEH-NEPJUHHUSA-N 1 1 236.315 0.378 20 30 BCEDMO C#C[C@@H]([NH2+]CC(=O)N1CCCC1)[C@@H]1CCCO1 ZINC000775790863 585684951 /nfs/dbraw/zinc/68/49/51/585684951.db2.gz RCQBKHDBYUKAQH-NEPJUHHUSA-N 1 1 236.315 0.379 20 30 BCEDMO C#C[C@H]([NH2+]CC(=O)N[C@@H](C)CC)[C@@H]1CCCO1 ZINC000775789676 585685010 /nfs/dbraw/zinc/68/50/10/585685010.db2.gz MQIRSIALAWCRTF-SRVKXCTJSA-N 1 1 238.331 0.672 20 30 BCEDMO C#C[C@@H]([NH2+]CC(=O)Nc1ccon1)[C@@H]1CCCO1 ZINC000775792805 585685081 /nfs/dbraw/zinc/68/50/81/585685081.db2.gz IOJWSKPUMKSFTA-ZJUUUORDSA-N 1 1 249.270 0.384 20 30 BCEDMO C#CCC[N@@H+]1C[C@@H](SC)[C@H](N(C)C)C1 ZINC000776002113 585689303 /nfs/dbraw/zinc/68/93/03/585689303.db2.gz SEENIKSVJRLUCP-GHMZBOCLSA-N 1 1 212.362 0.987 20 30 BCEDMO C#CCCN1C[C@@H](SC)[C@H]([NH+](C)C)C1 ZINC000776002113 585689304 /nfs/dbraw/zinc/68/93/04/585689304.db2.gz SEENIKSVJRLUCP-GHMZBOCLSA-N 1 1 212.362 0.987 20 30 BCEDMO C#CC[N@H+](C[C@H](O)CC1(O)CCC1)C1CC1 ZINC000859253326 589024703 /nfs/dbraw/zinc/02/47/03/589024703.db2.gz ZRQMJHXKKDINBO-GFCCVEGCSA-N 1 1 223.316 0.750 20 30 BCEDMO C#CCC[NH+]1CCN([C@H](CO)C(=C)C)CC1 ZINC000776593224 585702129 /nfs/dbraw/zinc/70/21/29/585702129.db2.gz TVTHPYBKPVOJNL-CYBMUJFWSA-N 1 1 222.332 0.564 20 30 BCEDMO C=CCNC(=S)N1CC[N@H+](CCO)[C@@H](C)C1 ZINC000777496450 585713780 /nfs/dbraw/zinc/71/37/80/585713780.db2.gz SIULAXRBFZOICL-JTQLQIEISA-N 1 1 243.376 0.045 20 30 BCEDMO C=CCNC(=S)N1CC[N@@H+](CCO)[C@@H](C)C1 ZINC000777496450 585713781 /nfs/dbraw/zinc/71/37/81/585713781.db2.gz SIULAXRBFZOICL-JTQLQIEISA-N 1 1 243.376 0.045 20 30 BCEDMO COC[C@H](C)NN=C1CC[N@H+]2CCC[C@@H]12 ZINC000777894052 585722625 /nfs/dbraw/zinc/72/26/25/585722625.db2.gz FMHHGBLIHPLDRQ-ONGXEEELSA-N 1 1 211.309 0.835 20 30 BCEDMO C#CCCC[N@@H+]1CC[C@@H](C)C[C@H]1C(N)=O ZINC000778296278 585730442 /nfs/dbraw/zinc/73/04/42/585730442.db2.gz VHLSEPDQPNNSML-MNOVXSKESA-N 1 1 208.305 0.986 20 30 BCEDMO C#CCC[N@@H+]1CCN(CC)C(=O)[C@H]1CC ZINC000778417972 585734651 /nfs/dbraw/zinc/73/46/51/585734651.db2.gz PXCOKYHXZKAZMI-LLVKDONJSA-N 1 1 208.305 0.952 20 30 BCEDMO C#CCC[N@H+]1CCN(CC)C(=O)[C@H]1CC ZINC000778417972 585734652 /nfs/dbraw/zinc/73/46/52/585734652.db2.gz PXCOKYHXZKAZMI-LLVKDONJSA-N 1 1 208.305 0.952 20 30 BCEDMO CC(=NN1CC[NH+](C)CC1)c1cnn(C)c1C ZINC000778534361 585736778 /nfs/dbraw/zinc/73/67/78/585736778.db2.gz RRNFYWYXIBOZAG-UHFFFAOYSA-N 1 1 235.335 0.700 20 30 BCEDMO C[C@@H]1CNC(NN=C2CCN3CCC[C@H]23)=[NH+]1 ZINC000779792200 585763755 /nfs/dbraw/zinc/76/37/55/585763755.db2.gz QAFVCJHFEOQNBY-PSASIEDQSA-N 1 1 221.308 0.148 20 30 BCEDMO C[C@H]1C[NH+]=C(NN=Cc2cccc([N+](=O)[O-])c2)N1 ZINC000779792401 585763843 /nfs/dbraw/zinc/76/38/43/585763843.db2.gz QZMIAFJZJRPNOK-QMMMGPOBSA-N 1 1 247.258 0.866 20 30 BCEDMO C[C@@H]1C[NH+]=C(NN=Cc2ccccc2[N+](=O)[O-])N1 ZINC000779799830 585764676 /nfs/dbraw/zinc/76/46/76/585764676.db2.gz MKFHXUDGCPSGDE-MRVPVSSYSA-N 1 1 247.258 0.866 20 30 BCEDMO Cc1n[nH]cc1C=NNc1cc[nH+]cc1 ZINC000779806796 585765360 /nfs/dbraw/zinc/76/53/60/585765360.db2.gz HWDUOAWXHAKGMK-UHFFFAOYSA-N 1 1 201.233 0.981 20 30 BCEDMO COc1ccc(C=NN2CC[NH+](C)CC2)cn1 ZINC000780186616 585773329 /nfs/dbraw/zinc/77/33/29/585773329.db2.gz LYRKKGAVFOFDEC-UHFFFAOYSA-N 1 1 234.303 0.672 20 30 BCEDMO C[C@H]1C[N@H+](C)C[C@H]1NCc1ccc(C#N)cn1 ZINC000780555547 585781106 /nfs/dbraw/zinc/78/11/06/585781106.db2.gz HUFWFFVXUTUGSA-GXFFZTMASA-N 1 1 230.315 0.993 20 30 BCEDMO C[C@H]1C[N@@H+](C)C[C@H]1NCc1ccc(C#N)cn1 ZINC000780555547 585781107 /nfs/dbraw/zinc/78/11/07/585781107.db2.gz HUFWFFVXUTUGSA-GXFFZTMASA-N 1 1 230.315 0.993 20 30 BCEDMO 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249.318 0.288 20 30 BCEDMO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1cnc[nH]c1=O ZINC001038385337 710683495 /nfs/dbraw/zinc/68/34/95/710683495.db2.gz HPOBCAMBZOEGAV-SECBINFHSA-N 1 1 248.286 0.172 20 30 BCEDMO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1cnc[nH]c1=O ZINC001038385337 710683498 /nfs/dbraw/zinc/68/34/98/710683498.db2.gz HPOBCAMBZOEGAV-SECBINFHSA-N 1 1 248.286 0.172 20 30 BCEDMO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1c(C)ncn1C ZINC001038379101 710684062 /nfs/dbraw/zinc/68/40/62/710684062.db2.gz UJVSOKQMWJVXDE-LLVKDONJSA-N 1 1 248.330 0.719 20 30 BCEDMO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1c(C)ncn1C ZINC001038379101 710684065 /nfs/dbraw/zinc/68/40/65/710684065.db2.gz UJVSOKQMWJVXDE-LLVKDONJSA-N 1 1 248.330 0.719 20 30 BCEDMO C=C(C)C[N@H+]1CC[C@@H]1CNC(=O)c1cncn1C ZINC001038470709 710686620 /nfs/dbraw/zinc/68/66/20/710686620.db2.gz MRDNSPMBGYJGQW-LLVKDONJSA-N 1 1 248.330 0.800 20 30 BCEDMO C=C(C)C[N@@H+]1CC[C@@H]1CNC(=O)c1cncn1C ZINC001038470709 710686622 /nfs/dbraw/zinc/68/66/22/710686622.db2.gz MRDNSPMBGYJGQW-LLVKDONJSA-N 1 1 248.330 0.800 20 30 BCEDMO C=CC[N@H+]1CC[C@H]1CNC(=O)c1ccnnc1C ZINC001038463657 710687144 /nfs/dbraw/zinc/68/71/44/710687144.db2.gz XFZMSSLLYXDXRX-NSHDSACASA-N 1 1 246.314 0.775 20 30 BCEDMO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1ccnnc1C ZINC001038463657 710687147 /nfs/dbraw/zinc/68/71/47/710687147.db2.gz XFZMSSLLYXDXRX-NSHDSACASA-N 1 1 246.314 0.775 20 30 BCEDMO C#CCC[N@@H+]1CC[C@@H]1CNC(=O)c1nc(C)c[nH]1 ZINC001038790717 710706525 /nfs/dbraw/zinc/70/65/25/710706525.db2.gz ABMZAODIHMTXNR-LLVKDONJSA-N 1 1 246.314 0.546 20 30 BCEDMO C#CCC[N@H+]1CC[C@H]1CNC(=O)c1cccnn1 ZINC001038846212 710711916 /nfs/dbraw/zinc/71/19/16/710711916.db2.gz TZRZZSWVACWART-NSHDSACASA-N 1 1 244.298 0.304 20 30 BCEDMO C#CCC[N@@H+]1CC[C@H]1CNC(=O)c1cccnn1 ZINC001038846212 710711918 /nfs/dbraw/zinc/71/19/18/710711918.db2.gz TZRZZSWVACWART-NSHDSACASA-N 1 1 244.298 0.304 20 30 BCEDMO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccc(=O)[nH]c1 ZINC001038986779 710718409 /nfs/dbraw/zinc/71/84/09/710718409.db2.gz PCVJDFFYJCFGNG-LLVKDONJSA-N 1 1 247.298 0.777 20 30 BCEDMO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1ccc(=O)[nH]c1 ZINC001038986779 710718410 /nfs/dbraw/zinc/71/84/10/710718410.db2.gz PCVJDFFYJCFGNG-LLVKDONJSA-N 1 1 247.298 0.777 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H]2CCN(C(=O)CC)C[C@H]21 ZINC001041867787 710769297 /nfs/dbraw/zinc/76/92/97/710769297.db2.gz WRVRVQDIUZEULR-VXGBXAGGSA-N 1 1 220.316 0.952 20 30 BCEDMO C#CCC[N@@H+]1CC[C@@H]2CCN(C(C)=O)C[C@H]21 ZINC001041868707 710770156 /nfs/dbraw/zinc/77/01/56/710770156.db2.gz LQYUWWKZZGDYSJ-CHWSQXEVSA-N 1 1 220.316 0.952 20 30 BCEDMO C#CCC[NH+]1CC(N(C)C(=O)[C@H]2C[C@H]2C)C1 ZINC001042436208 710783241 /nfs/dbraw/zinc/78/32/41/710783241.db2.gz WIDQWXJZSVWQKI-PWSUYJOCSA-N 1 1 220.316 0.808 20 30 BCEDMO C=CCC[NH+]1CC(N(C)C(=O)Cc2ccon2)C1 ZINC001042553415 710792181 /nfs/dbraw/zinc/79/21/81/710792181.db2.gz UKDHXCIKSHTDGJ-UHFFFAOYSA-N 1 1 249.314 0.936 20 30 BCEDMO C=CCC[NH+]1CC(N(C)C(=O)c2cn(C)nn2)C1 ZINC001042683988 710796802 /nfs/dbraw/zinc/79/68/02/710796802.db2.gz AMGMTIHKRLSZQP-UHFFFAOYSA-N 1 1 249.318 0.147 20 30 BCEDMO C=CCC[NH+]1CC(N(C)C(=O)c2nc[nH]n2)C1 ZINC001044066565 710818175 /nfs/dbraw/zinc/81/81/75/710818175.db2.gz AYUHGZVLRKHXPP-UHFFFAOYSA-N 1 1 235.291 0.137 20 30 BCEDMO C=CCC[NH+]1CC(N(C)C(=O)c2cnn(C)n2)C1 ZINC001044046924 710818942 /nfs/dbraw/zinc/81/89/42/710818942.db2.gz BMKIENYJSKVKAJ-UHFFFAOYSA-N 1 1 249.318 0.147 20 30 BCEDMO C=CCN1CC(N(C)C(=O)Cn2cc[nH+]c2C)C1 ZINC001044300136 710823072 /nfs/dbraw/zinc/82/30/72/710823072.db2.gz OGXXXZYZSWZAMW-UHFFFAOYSA-N 1 1 248.330 0.520 20 30 BCEDMO C#C[C@@](C)(CC)[NH2+]C[C@H](O)CN1CCCC1 ZINC000384227110 710836946 /nfs/dbraw/zinc/83/69/46/710836946.db2.gz VRVIWPGYGAQIPN-STQMWFEESA-N 1 1 224.348 0.835 20 30 BCEDMO C#CC[N@H+]1CC[C@@](C)(NC(=O)c2cc(C)on2)C1 ZINC001046114297 710849605 /nfs/dbraw/zinc/84/96/05/710849605.db2.gz ZHFIHVZKOZHEBL-CYBMUJFWSA-N 1 1 247.298 0.810 20 30 BCEDMO C#CC[N@@H+]1CC[C@@](C)(NC(=O)c2cc(C)on2)C1 ZINC001046114297 710849607 /nfs/dbraw/zinc/84/96/07/710849607.db2.gz ZHFIHVZKOZHEBL-CYBMUJFWSA-N 1 1 247.298 0.810 20 30 BCEDMO C=CC[N@@H+]1CC[C@](C)(NC(=O)[C@H]2CCCO2)C1 ZINC001046123137 710849995 /nfs/dbraw/zinc/84/99/95/710849995.db2.gz QGXWYPGLDKUNAF-YPMHNXCESA-N 1 1 238.331 0.932 20 30 BCEDMO C#CC[N@@H+]1CC[C@@](C)(NC(=O)[C@H]2CCCO2)C1 ZINC001046124596 710850278 /nfs/dbraw/zinc/85/02/78/710850278.db2.gz XLWKBWRGRPTYIZ-DGCLKSJQSA-N 1 1 236.315 0.379 20 30 BCEDMO C#CC[N@@H+]1CC[C@](C)(NC(=O)c2cnc(C)[nH]2)C1 ZINC001046195104 710854331 /nfs/dbraw/zinc/85/43/31/710854331.db2.gz KUUREKSINQPQOO-ZDUSSCGKSA-N 1 1 246.314 0.546 20 30 BCEDMO C#CC[N@H+]1CC[C@@](C)(NC(=O)c2cscn2)C1 ZINC001046181336 710854912 /nfs/dbraw/zinc/85/49/12/710854912.db2.gz SGMZDGXANBUIIF-GFCCVEGCSA-N 1 1 249.339 0.971 20 30 BCEDMO C#CC[N@@H+]1CC[C@@](C)(NC(=O)c2cscn2)C1 ZINC001046181336 710854917 /nfs/dbraw/zinc/85/49/17/710854917.db2.gz SGMZDGXANBUIIF-GFCCVEGCSA-N 1 1 249.339 0.971 20 30 BCEDMO C#CC[N@@H+]1CC[C@](C)(NC(=O)c2ccn(C)c2)C1 ZINC001046239860 710857543 /nfs/dbraw/zinc/85/75/43/710857543.db2.gz UDCQHWNEKCKWDB-AWEZNQCLSA-N 1 1 245.326 0.853 20 30 BCEDMO C#CC[N@H+]1CC[C@](C)(NC(=O)c2cncnc2)C1 ZINC001046263495 710857565 /nfs/dbraw/zinc/85/75/65/710857565.db2.gz HBUBZYRGWWODJI-ZDUSSCGKSA-N 1 1 244.298 0.304 20 30 BCEDMO C#CC[N@@H+]1CC[C@](C)(NC(=O)c2cncnc2)C1 ZINC001046263495 710857568 /nfs/dbraw/zinc/85/75/68/710857568.db2.gz HBUBZYRGWWODJI-ZDUSSCGKSA-N 1 1 244.298 0.304 20 30 BCEDMO CC#CC(=O)N[C@@H]1CC[N@H+]2CCC[C@H]2C1 ZINC000801134890 710865435 /nfs/dbraw/zinc/86/54/35/710865435.db2.gz PYRYBGDCXYEJGC-MNOVXSKESA-N 1 1 206.289 0.753 20 30 BCEDMO C=CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2ccc[nH]2)C1 ZINC001047301772 710870500 /nfs/dbraw/zinc/87/05/00/710870500.db2.gz DXEOUTOZQOKWBF-RYUDHWBXSA-N 1 1 249.314 0.318 20 30 BCEDMO C=CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2ccc[nH]2)C1 ZINC001047301772 710870503 /nfs/dbraw/zinc/87/05/03/710870503.db2.gz DXEOUTOZQOKWBF-RYUDHWBXSA-N 1 1 249.314 0.318 20 30 BCEDMO C=CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)CC2CC2)C1 ZINC001047276872 710870551 /nfs/dbraw/zinc/87/05/51/710870551.db2.gz HWDQPDJZWKAGJK-RYUDHWBXSA-N 1 1 238.331 0.476 20 30 BCEDMO C#CC[N@H+]1C[C@H]2CN(C(=O)c3ccco3)C[C@H]2C1 ZINC001048648582 710885253 /nfs/dbraw/zinc/88/52/53/710885253.db2.gz NASCFSDGPZEZBQ-TXEJJXNPSA-N 1 1 244.294 0.917 20 30 BCEDMO C#CC[N@H+]1C[C@H]2CN(C(=O)C(C)C)C[C@H]2C1 ZINC001048685323 710885514 /nfs/dbraw/zinc/88/55/14/710885514.db2.gz PLTWCKANUNJHPW-TXEJJXNPSA-N 1 1 220.316 0.666 20 30 BCEDMO C#CC[N@H+]1CC[C@@H]2[C@H]1CCCN2C(=O)C(F)F ZINC001049263602 710897745 /nfs/dbraw/zinc/89/77/45/710897745.db2.gz GTKLRLXGLIAVBV-NXEZZACHSA-N 1 1 242.269 0.950 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H]2[C@H]1CCCN2C(=O)C(F)F ZINC001049263602 710897750 /nfs/dbraw/zinc/89/77/50/710897750.db2.gz GTKLRLXGLIAVBV-NXEZZACHSA-N 1 1 242.269 0.950 20 30 BCEDMO C=CC[N@@H+]1C[C@@H]2CCCN(C(=O)COC)[C@@H]2C1 ZINC001049942552 710904453 /nfs/dbraw/zinc/90/44/53/710904453.db2.gz OTPKDXCTLQGBHK-NWDGAFQWSA-N 1 1 238.331 0.742 20 30 BCEDMO C#CCC[N@@H+]1C[C@@H]2CCCN(C(C)=O)[C@@H]2C1 ZINC001049942737 710904916 /nfs/dbraw/zinc/90/49/16/710904916.db2.gz VWVDBMAGSFXMSL-QWHCGFSZSA-N 1 1 220.316 0.952 20 30 BCEDMO C=CC[NH2+][C@H]1CN(C(=O)c2cc(C)[nH]n2)C[C@H]1C ZINC001054472057 710935709 /nfs/dbraw/zinc/93/57/09/710935709.db2.gz ZQOODGHKHWSPHA-SKDRFNHKSA-N 1 1 248.330 0.954 20 30 BCEDMO C=CC[NH2+][C@@H]1CN(C(=O)c2cnc(C)[nH]2)C[C@H]1C ZINC001054488115 710935908 /nfs/dbraw/zinc/93/59/08/710935908.db2.gz OZNWNUSFVOMQFP-BXKDBHETSA-N 1 1 248.330 0.954 20 30 BCEDMO C#CC[NH2+][C@@H]1CN(C(=O)c2cnc(C)[nH]2)C[C@H]1C ZINC001054476728 710936497 /nfs/dbraw/zinc/93/64/97/710936497.db2.gz ABXQNXLSMBMHPF-BXKDBHETSA-N 1 1 246.314 0.401 20 30 BCEDMO C=C(C)CC[N@@H+]1CCOC[C@@H]1CNC(C)=O ZINC001050782792 710955150 /nfs/dbraw/zinc/95/51/50/710955150.db2.gz SEKAFPHTQJHGSR-LBPRGKRZSA-N 1 1 226.320 0.790 20 30 BCEDMO C=C(C)CC[N@H+]1CCOC[C@@H]1CNC(C)=O ZINC001050782792 710955151 /nfs/dbraw/zinc/95/51/51/710955151.db2.gz SEKAFPHTQJHGSR-LBPRGKRZSA-N 1 1 226.320 0.790 20 30 BCEDMO C#CCN1CC[NH+]([C@@H]2CCN(C(=O)CC)C2)CC1 ZINC001051958235 710959584 /nfs/dbraw/zinc/95/95/84/710959584.db2.gz TUEKOLPOXYMNCB-CYBMUJFWSA-N 1 1 249.358 0.248 20 30 BCEDMO C=CC[N@H+](C[C@](C)(O)C(=O)OC)C(C)C ZINC000384031740 710987851 /nfs/dbraw/zinc/98/78/51/710987851.db2.gz ZKLSFTKEECSXBM-NSHDSACASA-N 1 1 215.293 0.807 20 30 BCEDMO C#C[C@](C)(CC)NC[C@@H](O)C[N@H+](C)CC ZINC000384130155 710989648 /nfs/dbraw/zinc/98/96/48/710989648.db2.gz AIXDSUOYPCTWHX-VXGBXAGGSA-N 1 1 212.337 0.691 20 30 BCEDMO C#C[C@](C)(CC)[NH2+]C[C@@H](O)CN(C)CC ZINC000384130155 710989650 /nfs/dbraw/zinc/98/96/50/710989650.db2.gz AIXDSUOYPCTWHX-VXGBXAGGSA-N 1 1 212.337 0.691 20 30 BCEDMO C#CCC[N@@H+](CC)[C@@H]1CCS(=O)(=O)C1 ZINC000388970127 711070154 /nfs/dbraw/zinc/07/01/54/711070154.db2.gz VWFCZRLIAYQCBS-SNVBAGLBSA-N 1 1 215.318 0.519 20 30 BCEDMO C#CCC[N@H+](CC)[C@@H]1CCS(=O)(=O)C1 ZINC000388970127 711070157 /nfs/dbraw/zinc/07/01/57/711070157.db2.gz VWFCZRLIAYQCBS-SNVBAGLBSA-N 1 1 215.318 0.519 20 30 BCEDMO C#C[C@@H]([NH2+]Cc1cn[nH]c1)[C@H]1CCCO1 ZINC000389649546 711085434 /nfs/dbraw/zinc/08/54/34/711085434.db2.gz VEGZEQAQJUCFGZ-GHMZBOCLSA-N 1 1 205.261 0.680 20 30 BCEDMO C#C[C@@H]([NH2+]CC(=O)NCC=C)[C@@H]1CCCO1 ZINC000390240915 711110360 /nfs/dbraw/zinc/11/03/60/711110360.db2.gz HPYGFNHOAQMPBO-MNOVXSKESA-N 1 1 222.288 0.059 20 30 BCEDMO CC[N@H+]1CCCN(CCO[C@H](C)C#N)CC1 ZINC000390401657 711115433 /nfs/dbraw/zinc/11/54/33/711115433.db2.gz ANVAOVXNKDUSGN-GFCCVEGCSA-N 1 1 225.336 0.943 20 30 BCEDMO CCN1CCC[N@H+](CCO[C@H](C)C#N)CC1 ZINC000390401657 711115439 /nfs/dbraw/zinc/11/54/39/711115439.db2.gz ANVAOVXNKDUSGN-GFCCVEGCSA-N 1 1 225.336 0.943 20 30 BCEDMO CCN1CCC[N@@H+](CCO[C@H](C)C#N)CC1 ZINC000390401657 711115440 /nfs/dbraw/zinc/11/54/40/711115440.db2.gz ANVAOVXNKDUSGN-GFCCVEGCSA-N 1 1 225.336 0.943 20 30 BCEDMO Cc1cc(NC(=O)CC[NH2+]CCC#N)no1 ZINC000390590886 711126928 /nfs/dbraw/zinc/12/69/28/711126928.db2.gz ZHSZWTDQIITOAB-UHFFFAOYSA-N 1 1 222.248 0.237 20 30 BCEDMO C#CC[N@H+](C)CCCNCc1ccnn1C ZINC000392778029 711151723 /nfs/dbraw/zinc/15/17/23/711151723.db2.gz OBLXVHVZRFSXBF-UHFFFAOYSA-N 1 1 220.320 0.465 20 30 BCEDMO C=C(C)CC[N@@H+](C)CCS(C)(=O)=O ZINC000393579426 711163845 /nfs/dbraw/zinc/16/38/45/711163845.db2.gz DYCPVOOPJGDBES-UHFFFAOYSA-N 1 1 205.323 0.929 20 30 BCEDMO C=C(C)CC[N@H+](C)CCS(C)(=O)=O ZINC000393579426 711163848 /nfs/dbraw/zinc/16/38/48/711163848.db2.gz DYCPVOOPJGDBES-UHFFFAOYSA-N 1 1 205.323 0.929 20 30 BCEDMO C#CC[N@H+]1C[C@@H](NC(=O)CC)CC[C@H]1C ZINC001071278759 711183192 /nfs/dbraw/zinc/18/31/92/711183192.db2.gz IWFUULATZWCZGH-MNOVXSKESA-N 1 1 208.305 0.999 20 30 BCEDMO C#CC[N@H+]1C[C@H](NC(=O)c2ncc[nH]2)CC[C@H]1C ZINC001071493459 711193927 /nfs/dbraw/zinc/19/39/27/711193927.db2.gz CRJQBZPNVVXEGY-GHMZBOCLSA-N 1 1 246.314 0.626 20 30 BCEDMO C#CC[N@@H+]1C[C@H](NC(=O)c2ncc[nH]2)CC[C@H]1C ZINC001071493459 711193930 /nfs/dbraw/zinc/19/39/30/711193930.db2.gz CRJQBZPNVVXEGY-GHMZBOCLSA-N 1 1 246.314 0.626 20 30 BCEDMO C#CC[N@H+]1C[C@H](NC(=O)C(F)F)CC[C@H]1C ZINC001071289153 711185143 /nfs/dbraw/zinc/18/51/43/711185143.db2.gz SBZZNEJXTLMIHA-RKDXNWHRSA-N 1 1 230.258 0.854 20 30 BCEDMO C#CC[N@@H+]1C[C@H](NC(=O)C(F)F)CC[C@H]1C ZINC001071289153 711185150 /nfs/dbraw/zinc/18/51/50/711185150.db2.gz SBZZNEJXTLMIHA-RKDXNWHRSA-N 1 1 230.258 0.854 20 30 BCEDMO CC#CC[N@H+]1C[C@H](NC(C)=O)CC[C@H]1C ZINC001071289788 711185852 /nfs/dbraw/zinc/18/58/52/711185852.db2.gz XJJSFZFWYMTXKL-ZYHUDNBSSA-N 1 1 208.305 0.999 20 30 BCEDMO C#CCNC(=O)CN(C)C1C[C@H]2CC[C@@H](C1)[N@@H+]2C ZINC000394172243 711187668 /nfs/dbraw/zinc/18/76/68/711187668.db2.gz DPMZPBRGRTXSSP-FUNVUKJBSA-N 1 1 249.358 0.293 20 30 BCEDMO C#CC[N@H+]1C[C@@H](NC(=O)c2cnco2)CC[C@@H]1C ZINC001071718117 711199459 /nfs/dbraw/zinc/19/94/59/711199459.db2.gz LFJLYOPRBIEVCO-QWRGUYRKSA-N 1 1 247.298 0.891 20 30 BCEDMO C#CC[N@@H+]1C[C@@H](NC(=O)c2cnco2)CC[C@@H]1C ZINC001071718117 711199463 /nfs/dbraw/zinc/19/94/63/711199463.db2.gz LFJLYOPRBIEVCO-QWRGUYRKSA-N 1 1 247.298 0.891 20 30 BCEDMO C#CC[N@H+]1C[C@@H](NC(=O)c2cnco2)CC[C@H]1C ZINC001071718116 711200034 /nfs/dbraw/zinc/20/00/34/711200034.db2.gz LFJLYOPRBIEVCO-MNOVXSKESA-N 1 1 247.298 0.891 20 30 BCEDMO C#CC[N@@H+]1C[C@@H](NC(=O)c2cnco2)CC[C@H]1C ZINC001071718116 711200038 /nfs/dbraw/zinc/20/00/38/711200038.db2.gz LFJLYOPRBIEVCO-MNOVXSKESA-N 1 1 247.298 0.891 20 30 BCEDMO C=CC[N@@H+]1C[C@H](NC(=O)c2nnc[nH]2)CC[C@@H]1C ZINC001071907485 711209076 /nfs/dbraw/zinc/20/90/76/711209076.db2.gz AAGSENRBZQIDDT-VHSXEESVSA-N 1 1 249.318 0.573 20 30 BCEDMO C=CC[N@H+]1C[C@H](NC(=O)c2ncn[nH]2)CC[C@@H]1C ZINC001071907485 711209079 /nfs/dbraw/zinc/20/90/79/711209079.db2.gz AAGSENRBZQIDDT-VHSXEESVSA-N 1 1 249.318 0.573 20 30 BCEDMO C=CC[N@@H+]1C[C@H](NC(=O)c2ncn[nH]2)CC[C@@H]1C ZINC001071907485 711209082 /nfs/dbraw/zinc/20/90/82/711209082.db2.gz AAGSENRBZQIDDT-VHSXEESVSA-N 1 1 249.318 0.573 20 30 BCEDMO 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/nfs/dbraw/zinc/88/87/55/710888755.db2.gz NLUDYTUPKVKQMW-BETUJISGSA-N 1 1 243.310 0.652 20 30 BCEDMO C#CC[N@H+]1C[C@H]2CN(C(=O)[C@@H]3CC34CC4)C[C@H]2C1 ZINC001049080676 710894306 /nfs/dbraw/zinc/89/43/06/710894306.db2.gz XFYJEZDPNNADLZ-XQQFMLRXSA-N 1 1 244.338 0.810 20 30 BCEDMO C#CC[N@@H+]1CCC[C@@H](NC(=O)c2cnon2)CC1 ZINC001052809585 710917495 /nfs/dbraw/zinc/91/74/95/710917495.db2.gz JJZSEXOJZFAINK-SNVBAGLBSA-N 1 1 248.286 0.287 20 30 BCEDMO C#CC[NH2+][C@H]1CN(C(=O)c2ccn[nH]2)C[C@@H]1C ZINC001054415261 710934098 /nfs/dbraw/zinc/93/40/98/710934098.db2.gz NEBBACAHLCCRSL-ONGXEEELSA-N 1 1 232.287 0.093 20 30 BCEDMO C=CC[NH2+][C@H]1CN(C(=O)c2[nH]nnc2C)C[C@@H]1C ZINC001054963110 710943657 /nfs/dbraw/zinc/94/36/57/710943657.db2.gz WYUJKYFCWHYFND-WPRPVWTQSA-N 1 1 249.318 0.349 20 30 BCEDMO C#CCNC(=O)C[N@H+](C)[C@@H](C)C1(C)CC1 ZINC000385301438 711009323 /nfs/dbraw/zinc/00/93/23/711009323.db2.gz MQELTWCKLUHJMA-JTQLQIEISA-N 1 1 208.305 0.856 20 30 BCEDMO CCNC(NCc1n[nH]c(CC)n1)=[NH+]CC ZINC000392547347 711148926 /nfs/dbraw/zinc/14/89/26/711148926.db2.gz YRAMQYWTAUCDLA-UHFFFAOYSA-N 1 1 224.312 0.442 20 30 BCEDMO C#CC[N@H+]1C[C@@H](NC(=O)c2cn[nH]c2)CC[C@@H]1C ZINC001071369022 711189958 /nfs/dbraw/zinc/18/99/58/711189958.db2.gz LKPPPDQTTHBPHH-JQWIXIFHSA-N 1 1 246.314 0.626 20 30 BCEDMO C#CC[N@@H+]1C[C@@H](NC(=O)c2cn[nH]c2)CC[C@@H]1C ZINC001071369022 711189962 /nfs/dbraw/zinc/18/99/62/711189962.db2.gz LKPPPDQTTHBPHH-JQWIXIFHSA-N 1 1 246.314 0.626 20 30 BCEDMO C#CC[N@H+]1C[C@H](NC(=O)c2cn[nH]c2)CC[C@@H]1C ZINC001071369021 711190142 /nfs/dbraw/zinc/19/01/42/711190142.db2.gz LKPPPDQTTHBPHH-CMPLNLGQSA-N 1 1 246.314 0.626 20 30 BCEDMO C#CC[N@@H+]1C[C@H](NC(=O)c2cn[nH]c2)CC[C@@H]1C ZINC001071369021 711190143 /nfs/dbraw/zinc/19/01/43/711190143.db2.gz LKPPPDQTTHBPHH-CMPLNLGQSA-N 1 1 246.314 0.626 20 30 BCEDMO C#CC[N@H+]1C[C@H](NC(=O)c2cn[nH]c2)CC[C@H]1C ZINC001071369024 711190237 /nfs/dbraw/zinc/19/02/37/711190237.db2.gz LKPPPDQTTHBPHH-ZYHUDNBSSA-N 1 1 246.314 0.626 20 30 BCEDMO C#CC[N@@H+]1C[C@H](NC(=O)c2cn[nH]c2)CC[C@H]1C ZINC001071369024 711190240 /nfs/dbraw/zinc/19/02/40/711190240.db2.gz LKPPPDQTTHBPHH-ZYHUDNBSSA-N 1 1 246.314 0.626 20 30 BCEDMO C#CC[N@H+]1C[C@H](NC(=O)c2ccn[nH]2)CC[C@@H]1C ZINC001071366649 711190417 /nfs/dbraw/zinc/19/04/17/711190417.db2.gz QVDNXSKLLXVTNG-WDEREUQCSA-N 1 1 246.314 0.626 20 30 BCEDMO C#CC[N@@H+]1C[C@H](NC(=O)c2ccn[nH]2)CC[C@@H]1C ZINC001071366649 711190419 /nfs/dbraw/zinc/19/04/19/711190419.db2.gz QVDNXSKLLXVTNG-WDEREUQCSA-N 1 1 246.314 0.626 20 30 BCEDMO C#CC[N@@H+]1CCC2(CN(C(=O)CCC)C2)C1 ZINC001072397978 711368556 /nfs/dbraw/zinc/36/85/56/711368556.db2.gz RJWGMIGEHXYYHZ-UHFFFAOYSA-N 1 1 220.316 0.954 20 30 BCEDMO C=CC[N@@H+]1CCC2(CN(C(=O)[C@@H](C)OC)C2)C1 ZINC001072526348 711379432 /nfs/dbraw/zinc/37/94/32/711379432.db2.gz VECKGSXKAZUYFS-LLVKDONJSA-N 1 1 238.331 0.742 20 30 BCEDMO C#CC[N@H+](C)[C@@H]1CCN(C(=O)c2cc(C)on2)C1 ZINC000971024162 711494891 /nfs/dbraw/zinc/49/48/91/711494891.db2.gz DQYSRNJLTCNUCU-LLVKDONJSA-N 1 1 247.298 0.763 20 30 BCEDMO CC(C)(C#N)C[NH2+][C@H]1CCCS(=O)(=O)C1 ZINC000129149001 711542478 /nfs/dbraw/zinc/54/24/78/711542478.db2.gz NEKVMDASVCAPBK-VIFPVBQESA-N 1 1 230.333 0.703 20 30 BCEDMO C#C[C@H]1CCCC[N@H+]1CCn1cnnn1 ZINC000934520040 711591548 /nfs/dbraw/zinc/59/15/48/711591548.db2.gz WFAHRAKHLYIZHT-JTQLQIEISA-N 1 1 205.265 0.161 20 30 BCEDMO Cn1ncc(C=[NH+]O[C@@H]2CCCCO2)c1N ZINC000382395915 711599196 /nfs/dbraw/zinc/59/91/96/711599196.db2.gz ZXADVENUNASFMT-SECBINFHSA-N 1 1 224.264 0.879 20 30 BCEDMO Cn1ncc(C=[NH+]O[C@H]2CCCCO2)c1N ZINC000382395916 711599219 /nfs/dbraw/zinc/59/92/19/711599219.db2.gz ZXADVENUNASFMT-VIFPVBQESA-N 1 1 224.264 0.879 20 30 BCEDMO COCC[N@H+](CCO)Cc1cncc(C#N)c1 ZINC000721543080 711620927 /nfs/dbraw/zinc/62/09/27/711620927.db2.gz FGLBICGLNJRNCW-UHFFFAOYSA-N 1 1 235.287 0.394 20 30 BCEDMO COCC[N@@H+](CCO)Cc1cncc(C#N)c1 ZINC000721543080 711620929 /nfs/dbraw/zinc/62/09/29/711620929.db2.gz FGLBICGLNJRNCW-UHFFFAOYSA-N 1 1 235.287 0.394 20 30 BCEDMO 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GZWRLDDCWDYFQJ-ZYHUDNBSSA-N 1 1 244.298 0.160 20 30 BCEDMO C#CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2cncnc2)C1 ZINC001079607111 712349764 /nfs/dbraw/zinc/34/97/64/712349764.db2.gz GZWRLDDCWDYFQJ-ZYHUDNBSSA-N 1 1 244.298 0.160 20 30 BCEDMO C#CC[N@H+]1C[C@@H](C)[C@H](NC(=O)c2cn(C)cn2)C1 ZINC001079568803 712349799 /nfs/dbraw/zinc/34/97/99/712349799.db2.gz JPGGGPWZTTVOKV-GHMZBOCLSA-N 1 1 246.314 0.103 20 30 BCEDMO C#CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2cn(C)cn2)C1 ZINC001079568803 712349802 /nfs/dbraw/zinc/34/98/02/712349802.db2.gz JPGGGPWZTTVOKV-GHMZBOCLSA-N 1 1 246.314 0.103 20 30 BCEDMO C#CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)[C@@H]2CC2(F)F)C1 ZINC001079667083 712349873 /nfs/dbraw/zinc/34/98/73/712349873.db2.gz LWRDGIVCYBSTCH-KXUCPTDWSA-N 1 1 242.269 0.711 20 30 BCEDMO C=CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)Cc2cnoc2)C1 ZINC001080312387 712353013 /nfs/dbraw/zinc/35/30/13/712353013.db2.gz NCTUAYWCOTXDNZ-ZYHUDNBSSA-N 1 1 249.314 0.840 20 30 BCEDMO C#CC[N@H+]1C[C@@H](C)[C@H](NC(=O)c2nc(C)c[nH]2)C1 ZINC001080587390 712353728 /nfs/dbraw/zinc/35/37/28/712353728.db2.gz LOFUPBCJAACUOP-MWLCHTKSSA-N 1 1 246.314 0.401 20 30 BCEDMO C#CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2nc(C)c[nH]2)C1 ZINC001080587390 712353730 /nfs/dbraw/zinc/35/37/30/712353730.db2.gz LOFUPBCJAACUOP-MWLCHTKSSA-N 1 1 246.314 0.401 20 30 BCEDMO C=CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2ccn(C)n2)C1 ZINC001080937467 712354023 /nfs/dbraw/zinc/35/40/23/712354023.db2.gz LZHZLWCBTNJYJT-ZYHUDNBSSA-N 1 1 248.330 0.656 20 30 BCEDMO C=CCC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2nnc[nH]2)C1 ZINC001080641337 712354075 /nfs/dbraw/zinc/35/40/75/712354075.db2.gz AIVRRPKHEQKOFQ-NXEZZACHSA-N 1 1 249.318 0.431 20 30 BCEDMO C=CCC[N@H+]1C[C@@H](C)[C@H](NC(=O)c2ncn[nH]2)C1 ZINC001080641337 712354077 /nfs/dbraw/zinc/35/40/77/712354077.db2.gz AIVRRPKHEQKOFQ-NXEZZACHSA-N 1 1 249.318 0.431 20 30 BCEDMO C=CCC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2ncn[nH]2)C1 ZINC001080641337 712354078 /nfs/dbraw/zinc/35/40/78/712354078.db2.gz AIVRRPKHEQKOFQ-NXEZZACHSA-N 1 1 249.318 0.431 20 30 BCEDMO C=CCC[N@H+]1C[C@@H](C)[C@H](NC(=O)c2nc[nH]n2)C1 ZINC001080641337 712354080 /nfs/dbraw/zinc/35/40/80/712354080.db2.gz AIVRRPKHEQKOFQ-NXEZZACHSA-N 1 1 249.318 0.431 20 30 BCEDMO C=CCC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2nc[nH]n2)C1 ZINC001080641337 712354081 /nfs/dbraw/zinc/35/40/81/712354081.db2.gz AIVRRPKHEQKOFQ-NXEZZACHSA-N 1 1 249.318 0.431 20 30 BCEDMO C[C@H](C#N)OCC[N@H+]1CCC[C@@H](O)CC1 ZINC000378752038 712358972 /nfs/dbraw/zinc/35/89/72/712358972.db2.gz VMTITDNMKVSFEQ-GHMZBOCLSA-N 1 1 212.293 0.762 20 30 BCEDMO C#CCNC(=O)C[N@H+]1CCCO[C@@H](C(C)C)C1 ZINC000378872973 712365529 /nfs/dbraw/zinc/36/55/29/712365529.db2.gz SLOBNGPRQASLQN-GFCCVEGCSA-N 1 1 238.331 0.483 20 30 BCEDMO C#CCOCCNc1[nH+]cnc2[nH]ccc21 ZINC000390123613 712372587 /nfs/dbraw/zinc/37/25/87/712372587.db2.gz GYNYLPFQCMWTCC-UHFFFAOYSA-N 1 1 216.244 0.442 20 30 BCEDMO C[C@@H](O)CC[N@@H+](C)CCO[C@@H](C)C#N ZINC000379491700 712385995 /nfs/dbraw/zinc/38/59/95/712385995.db2.gz RBMIXOUVLIBDKU-ZJUUUORDSA-N 1 1 200.282 0.618 20 30 BCEDMO C=CCCS(=O)(=O)NC[C@H]1CC[N@H+]1CC ZINC000712303917 712395122 /nfs/dbraw/zinc/39/51/22/712395122.db2.gz JKXWMVVATNPWNM-SNVBAGLBSA-N 1 1 232.349 0.576 20 30 BCEDMO C=CCCS(=O)(=O)NC[C@H]1CC[N@@H+]1CC ZINC000712303917 712395123 /nfs/dbraw/zinc/39/51/23/712395123.db2.gz JKXWMVVATNPWNM-SNVBAGLBSA-N 1 1 232.349 0.576 20 30 BCEDMO C#CCCCS(=O)(=O)NC[C@H]1CC[N@H+]1CC ZINC000712305190 712396221 /nfs/dbraw/zinc/39/62/21/712396221.db2.gz ZYTMRLSFAOXTQW-LLVKDONJSA-N 1 1 244.360 0.413 20 30 BCEDMO C#CCCCS(=O)(=O)NC[C@H]1CC[N@@H+]1CC ZINC000712305190 712396222 /nfs/dbraw/zinc/39/62/22/712396222.db2.gz ZYTMRLSFAOXTQW-LLVKDONJSA-N 1 1 244.360 0.413 20 30 BCEDMO Cc1cc(NC[C@H]2CC[N@@H+]2C)c(C#N)cn1 ZINC000712593546 712435434 /nfs/dbraw/zinc/43/54/34/712435434.db2.gz ZHNGWOSIPVQVLN-LLVKDONJSA-N 1 1 216.288 0.800 20 30 BCEDMO C[N@@H+]1CC[C@@H]1CNc1ncc(C#N)cc1[N+](=O)[O-] ZINC000712534181 712442301 /nfs/dbraw/zinc/44/23/01/712442301.db2.gz IRFHZASBOBRDED-SECBINFHSA-N 1 1 247.258 0.977 20 30 BCEDMO C[N@H+]1CC[C@@H]1CNc1ncc(C#N)cc1[N+](=O)[O-] ZINC000712534181 712442303 /nfs/dbraw/zinc/44/23/03/712442303.db2.gz IRFHZASBOBRDED-SECBINFHSA-N 1 1 247.258 0.977 20 30 BCEDMO C=CC[C@@H](C)[NH+]1CCC(NCCO)CC1 ZINC000715003922 712503856 /nfs/dbraw/zinc/50/38/56/712503856.db2.gz XYXSUNXCNZNLKD-LLVKDONJSA-N 1 1 212.337 0.997 20 30 BCEDMO C#Cc1ccc(C[N@@H+]2CCC(CO)(CO)C2)cc1 ZINC000827474981 712593351 /nfs/dbraw/zinc/59/33/51/712593351.db2.gz QRZMMVBQUAHEAA-UHFFFAOYSA-N 1 1 245.322 0.845 20 30 BCEDMO C[C@@H](O)[C@H]1CC[N@@H+](CCO[C@H](C)C#N)C1 ZINC000379834703 712615393 /nfs/dbraw/zinc/61/53/93/712615393.db2.gz DXTXIBYZANLHRG-MXWKQRLJSA-N 1 1 212.293 0.618 20 30 BCEDMO C[C@H](C#N)OCC[N@@H+]1CC[C@@H]([C@H](C)O)C1 ZINC000379834706 712615401 /nfs/dbraw/zinc/61/54/01/712615401.db2.gz DXTXIBYZANLHRG-OUAUKWLOSA-N 1 1 212.293 0.618 20 30 BCEDMO C=CCOCC[N@H+]1CCC[C@@H]2CCNC(=O)[C@H]21 ZINC000880523705 712633540 /nfs/dbraw/zinc/63/35/40/712633540.db2.gz KNGILGSRGCLKQG-NEPJUHHUSA-N 1 1 238.331 0.790 20 30 BCEDMO CC[C@H](C#N)C(=O)N1C[C@@H]2CC[N@@H+](C)C[C@@H]2C1 ZINC000379989226 712644553 /nfs/dbraw/zinc/64/45/53/712644553.db2.gz SEPPBOODYNCJJV-GRYCIOLGSA-N 1 1 235.331 0.946 20 30 BCEDMO C#CC[C@@H](CO)[NH2+]Cc1cn(C(C)(C)C)nn1 ZINC000717763942 712674349 /nfs/dbraw/zinc/67/43/49/712674349.db2.gz ZJTVOKXKLWBGRJ-JTQLQIEISA-N 1 1 236.319 0.507 20 30 BCEDMO CC#CC[C@H](CO)[NH2+]Cc1cn(C)cn1 ZINC000717788666 712677572 /nfs/dbraw/zinc/67/75/72/712677572.db2.gz VVAMCFHAHCKDTH-SNVBAGLBSA-N 1 1 207.277 0.284 20 30 BCEDMO CON(C)C(=O)CC[N@@H+]1CCC[C@H](C#N)C1 ZINC000932154593 712716042 /nfs/dbraw/zinc/71/60/42/712716042.db2.gz LREHJYYKRVSCRW-SNVBAGLBSA-N 1 1 225.292 0.632 20 30 BCEDMO CON(C)C(=O)CC[N@H+]1CCC[C@H](C#N)C1 ZINC000932154593 712716044 /nfs/dbraw/zinc/71/60/44/712716044.db2.gz LREHJYYKRVSCRW-SNVBAGLBSA-N 1 1 225.292 0.632 20 30 BCEDMO N#C[C@@H]1CCC[N@H+](C[C@@H]2CNC(=O)C2)C1 ZINC000932154972 712716250 /nfs/dbraw/zinc/71/62/50/712716250.db2.gz UGOINCMNVVMPHD-UWVGGRQHSA-N 1 1 207.277 0.358 20 30 BCEDMO C=CCNC(=O)C[NH2+]Cc1cc(C)co1 ZINC000718036481 712737644 /nfs/dbraw/zinc/73/76/44/712737644.db2.gz QEAHENXKBXCKIJ-UHFFFAOYSA-N 1 1 208.261 0.980 20 30 BCEDMO COCC#CC[N@H+]1CC[C@H](C2OCCO2)C1 ZINC000718989685 712792146 /nfs/dbraw/zinc/79/21/46/712792146.db2.gz SJFMMFWJRQJRQJ-NSHDSACASA-N 1 1 225.288 0.331 20 30 BCEDMO C[C@@H]1[C@@H](NC(=O)C2(C#N)CCC2)CC[N@H+]1C ZINC000719354590 712805285 /nfs/dbraw/zinc/80/52/85/712805285.db2.gz NELWEWVUSRHQJB-ZJUUUORDSA-N 1 1 221.304 0.889 20 30 BCEDMO N#CCC(=O)N[C@H]1CCC[N@H+]2CCSC[C@@H]12 ZINC000720511297 712847904 /nfs/dbraw/zinc/84/79/04/712847904.db2.gz MTYFGMSKHFOTNB-UWVGGRQHSA-N 1 1 239.344 0.596 20 30 BCEDMO N#CCC(=O)N[C@@H]1CCC[N@H+]2CCSC[C@H]12 ZINC000720511296 712847933 /nfs/dbraw/zinc/84/79/33/712847933.db2.gz MTYFGMSKHFOTNB-NXEZZACHSA-N 1 1 239.344 0.596 20 30 BCEDMO CC#CC[N@@H+]1CC[C@H]1CNC(=O)[C@H]1[C@@H]2COC[C@@H]21 ZINC001038616463 712887868 /nfs/dbraw/zinc/88/78/68/712887868.db2.gz UDLHGGXCCQFUFT-WUHRBBMRSA-N 1 1 248.326 0.093 20 30 BCEDMO CC#CC[N@H+]1CC[C@H]1CNC(=O)[C@H]1[C@@H]2COC[C@@H]21 ZINC001038616463 712887870 /nfs/dbraw/zinc/88/78/70/712887870.db2.gz UDLHGGXCCQFUFT-WUHRBBMRSA-N 1 1 248.326 0.093 20 30 BCEDMO C=CC[NH+]1CCN(c2cc(OC)ncn2)CC1 ZINC000184063579 721862938 /nfs/dbraw/zinc/86/29/38/721862938.db2.gz MBWAMMIVIOLEPH-UHFFFAOYSA-N 1 1 234.303 0.793 20 30 BCEDMO CN(CC#N)C(=O)[C@H]1CC[N@H+]1C1CCCC1 ZINC000602085852 349433527 /nfs/dbraw/zinc/43/35/27/349433527.db2.gz KIZHJOAGUKUEJY-LLVKDONJSA-N 1 1 221.304 0.985 20 30 BCEDMO C[C@@H](C#N)NC(=O)C[N@@H+](C)CC(C)(C)C ZINC000602086845 349434342 /nfs/dbraw/zinc/43/43/42/349434342.db2.gz ZPNPDKFRORPRGI-VIFPVBQESA-N 1 1 211.309 0.993 20 30 BCEDMO C[C@H](C(=O)NC1(C#N)CCN(C)CC1)[NH+](C)C ZINC000602099780 349440575 /nfs/dbraw/zinc/44/05/75/349440575.db2.gz ZQUAQQJVQFEAHR-SNVBAGLBSA-N 1 1 238.335 0.041 20 30 BCEDMO C[N@H+]1CC[C@H](CC(=O)NCC(C)(C)C#N)C1 ZINC000602129598 349457453 /nfs/dbraw/zinc/45/74/53/349457453.db2.gz FVUPXLAQYKJGQA-SNVBAGLBSA-N 1 1 223.320 0.994 20 30 BCEDMO C[N@H+]1CC[C@@H](CC(=O)N2CC(C#N)C2)C1 ZINC000602154642 349462954 /nfs/dbraw/zinc/46/29/54/349462954.db2.gz FQYRIYOPHHCADH-VIFPVBQESA-N 1 1 207.277 0.310 20 30 BCEDMO Cc1[nH]nc(NC(=O)C[C@@H]2CC[N@H+](C)C2)c1C#N ZINC000602190023 349469581 /nfs/dbraw/zinc/46/95/81/349469581.db2.gz QKIAAPWAJNMXKZ-VIFPVBQESA-N 1 1 247.302 0.870 20 30 BCEDMO CC#CCNC(=O)N[C@H](C)C1=CC[N@@H+](C)CC1 ZINC000272653487 398148326 /nfs/dbraw/zinc/14/83/26/398148326.db2.gz FZXAUCLBLPMAJY-LLVKDONJSA-N 1 1 235.331 0.959 20 30 BCEDMO CC#CCC[N@@H+]1CCn2nc(C)nc2C1 ZINC000274113141 398149991 /nfs/dbraw/zinc/14/99/91/398149991.db2.gz WOMQHYAYMGTVMH-UHFFFAOYSA-N 1 1 204.277 0.816 20 30 BCEDMO CC#CCC[N@H+]1CCn2nc(C)nc2C1 ZINC000274113141 398149995 /nfs/dbraw/zinc/14/99/95/398149995.db2.gz WOMQHYAYMGTVMH-UHFFFAOYSA-N 1 1 204.277 0.816 20 30 BCEDMO C#CCC[N@@H+]1C[C@@H](c2cnn(C)c2)[C@H](CO)C1 ZINC000277801614 398154021 /nfs/dbraw/zinc/15/40/21/398154021.db2.gz PKOXTUGFJVQHFG-STQMWFEESA-N 1 1 233.315 0.451 20 30 BCEDMO C=CCn1cc(C[NH2+][C@H](C)CC(=O)NC)nn1 ZINC000424294072 398181254 /nfs/dbraw/zinc/18/12/54/398181254.db2.gz JTEGGEOEBBJGNY-SECBINFHSA-N 1 1 237.307 0.078 20 30 BCEDMO C=C(C)[C@H](CO)[N@@H+]1CCO[C@@H]([C@@H]2CCCO2)C1 ZINC000649349199 398162077 /nfs/dbraw/zinc/16/20/77/398162077.db2.gz OBHHOIPWCTXGNR-RWMBFGLXSA-N 1 1 241.331 0.803 20 30 BCEDMO C=C(C)[C@H](CO)[N@H+]1CCO[C@@H]([C@@H]2CCCO2)C1 ZINC000649349199 398162080 /nfs/dbraw/zinc/16/20/80/398162080.db2.gz OBHHOIPWCTXGNR-RWMBFGLXSA-N 1 1 241.331 0.803 20 30 BCEDMO C=CC[C@H](CO)CN[C@@H]1C[NH2+]CC[C@@H]1C ZINC000423020274 398162247 /nfs/dbraw/zinc/16/22/47/398162247.db2.gz ZRBBVJYMBUNPDK-SDDRHHMPSA-N 1 1 212.337 0.759 20 30 BCEDMO C=C(C)[C@@H](CO)[N@H+](C)CCOCCCOC ZINC000649407891 398207900 /nfs/dbraw/zinc/20/79/00/398207900.db2.gz IRINGOLVTYTZFY-GFCCVEGCSA-N 1 1 231.336 0.908 20 30 BCEDMO C#CCCN1CCC[C@@H]1C[N@@H+]1CCC[C@H]1CO ZINC000364849648 136221523 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213.277 0.377 20 30 BCEDMO C[NH+](C)[C@@H](C(=O)N[C@H](C#N)CO)c1ccccc1 ZINC000597739444 348803363 /nfs/dbraw/zinc/80/33/63/348803363.db2.gz ABKMBRBXXXXBIA-VXGBXAGGSA-N 1 1 247.298 0.290 20 30 BCEDMO C[C@@H]1[C@H](C(=O)N2CC(CC#N)C2)CC[N@H+]1C ZINC000598025989 348864659 /nfs/dbraw/zinc/86/46/59/348864659.db2.gz RVFHRNXFXOUQNC-MWLCHTKSSA-N 1 1 221.304 0.699 20 30 BCEDMO C[C@@H](C#N)N(C(=O)[C@@H]1CC[N@@H+](C)C1)C1CC1 ZINC000598127587 348893596 /nfs/dbraw/zinc/89/35/96/348893596.db2.gz CHPQHRWNXRTBHO-VHSXEESVSA-N 1 1 221.304 0.841 20 30 BCEDMO CCN(C(=O)Cn1cc[nH+]c1C)[C@@H](C)C#N ZINC000598348724 348935886 /nfs/dbraw/zinc/93/58/86/348935886.db2.gz ICBMRYTWSMTYPN-VIFPVBQESA-N 1 1 220.276 0.952 20 30 BCEDMO CCN(C(=O)[C@H]1C[N@H+](CC)CCO1)[C@@H](C)C#N ZINC000598360252 348945006 /nfs/dbraw/zinc/94/50/06/348945006.db2.gz SYQUNZXWARWERT-WDEREUQCSA-N 1 1 239.319 0.468 20 30 BCEDMO CCN(C(=O)[C@H]1C[N@@H+](CC)CCO1)[C@@H](C)C#N ZINC000598360252 348945010 /nfs/dbraw/zinc/94/50/10/348945010.db2.gz 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C=C[C@@H]1OCC[C@H]1C(=O)NC[C@H]1CCC[N@@H+]1C ZINC000448975693 388124604 /nfs/dbraw/zinc/12/46/04/388124604.db2.gz IVSIAMOQEGLYKU-UTUOFQBUSA-N 1 1 238.331 0.788 20 30 BCEDMO C[C@@H](O)C[N@H+](Cc1ccncc1C#N)[C@@H](C)CO ZINC000592112721 388152245 /nfs/dbraw/zinc/15/22/45/388152245.db2.gz OIBVSHHXBVRIRM-WDEREUQCSA-N 1 1 249.314 0.517 20 30 BCEDMO C[C@@H](O)C[N@@H+](Cc1ccncc1C#N)[C@@H](C)CO ZINC000592112721 388152246 /nfs/dbraw/zinc/15/22/46/388152246.db2.gz OIBVSHHXBVRIRM-WDEREUQCSA-N 1 1 249.314 0.517 20 30 BCEDMO C#CCNC(=O)[C@H](C)[N@@H+](C)CC[C@@H]1CCCO1 ZINC000490718826 388249217 /nfs/dbraw/zinc/24/92/17/388249217.db2.gz KBDATIPLBNWGGE-RYUDHWBXSA-N 1 1 238.331 0.625 20 30 BCEDMO C#CC[N@@H+](CC)[C@@H](C)C(=O)NCCCOCC ZINC000490740206 388251647 /nfs/dbraw/zinc/25/16/47/388251647.db2.gz JJPLIFCFJYWLOS-LBPRGKRZSA-N 1 1 240.347 0.873 20 30 BCEDMO C#CC[N@H+](CC)[C@@H](C)C(=O)NCCCOCC ZINC000490740206 388251648 /nfs/dbraw/zinc/25/16/48/388251648.db2.gz JJPLIFCFJYWLOS-LBPRGKRZSA-N 1 1 240.347 0.873 20 30 BCEDMO C#CC[N@@H+](CC)[C@H](C)C(=O)NC(=O)NCC ZINC000490851001 388256642 /nfs/dbraw/zinc/25/66/42/388256642.db2.gz DNBATCZOLOSXDH-SECBINFHSA-N 1 1 225.292 0.176 20 30 BCEDMO C#CC[N@H+](CC)[C@H](C)C(=O)NC(=O)NCC ZINC000490851001 388256643 /nfs/dbraw/zinc/25/66/43/388256643.db2.gz DNBATCZOLOSXDH-SECBINFHSA-N 1 1 225.292 0.176 20 30 BCEDMO C#CCNC(=O)[C@H](C)[N@@H+]1CC[C@@](C)(F)C1 ZINC000490874691 388257354 /nfs/dbraw/zinc/25/73/54/388257354.db2.gz NKZLFFQRXRPBKE-GXSJLCMTSA-N 1 1 212.268 0.558 20 30 BCEDMO C#CCNC(=O)[C@H](C)[N@H+]1CC[C@@](C)(F)C1 ZINC000490874691 388257355 /nfs/dbraw/zinc/25/73/55/388257355.db2.gz NKZLFFQRXRPBKE-GXSJLCMTSA-N 1 1 212.268 0.558 20 30 BCEDMO C#CCN(CC)C(=O)[C@H](C)N1CC[NH+](C)CC1 ZINC000490893653 388259221 /nfs/dbraw/zinc/25/92/21/388259221.db2.gz WOBPXZYCDVYYEC-LBPRGKRZSA-N 1 1 237.347 0.104 20 30 BCEDMO C=C[C@@H]1CCCC[N@H+]1CCNS(=O)(=O)CC ZINC000489460028 388216522 /nfs/dbraw/zinc/21/65/22/388216522.db2.gz APGBOCWPHKIKLN-LLVKDONJSA-N 1 1 246.376 0.966 20 30 BCEDMO C=C[C@@H]1CCCC[N@@H+]1CCNS(=O)(=O)CC ZINC000489460028 388216524 /nfs/dbraw/zinc/21/65/24/388216524.db2.gz APGBOCWPHKIKLN-LLVKDONJSA-N 1 1 246.376 0.966 20 30 BCEDMO C=CCC[C@H](CO)NC(=O)[C@@H]1CCC[N@@H+]1C ZINC000456762695 388219201 /nfs/dbraw/zinc/21/92/01/388219201.db2.gz CICRFORVBQAHFN-MNOVXSKESA-N 1 1 226.320 0.524 20 30 BCEDMO C=C[C@H]1CCCC[N@@H+]1CCCS(=O)(=O)NC ZINC000489510213 388219446 /nfs/dbraw/zinc/21/94/46/388219446.db2.gz LPCPELYTUQCWOL-NSHDSACASA-N 1 1 246.376 0.966 20 30 BCEDMO C=C(CC)CNC(=O)[C@H](C)N1CC[NH+](C)CC1 ZINC000456829156 388225669 /nfs/dbraw/zinc/22/56/69/388225669.db2.gz NHVRPBWPINIVFI-LBPRGKRZSA-N 1 1 239.363 0.705 20 30 BCEDMO C#CC[N@@H+](CC)CCN1CCOC[C@H]1C ZINC000490655525 388245605 /nfs/dbraw/zinc/24/56/05/388245605.db2.gz AVIAXHHLIHTBLM-GFCCVEGCSA-N 1 1 210.321 0.662 20 30 BCEDMO C#CCNC(=O)N1CC[N@H+](C)CC[C@H]1C ZINC000490656376 388245738 /nfs/dbraw/zinc/24/57/38/388245738.db2.gz IYFSUJVAJHPVTI-SNVBAGLBSA-N 1 1 209.293 0.355 20 30 BCEDMO C#CCNC(=O)N[C@H]1CC[N@@H+](C)[C@@H](C)C1 ZINC000490697230 388248170 /nfs/dbraw/zinc/24/81/70/388248170.db2.gz JTFDYDFANSPMFV-UWVGGRQHSA-N 1 1 209.293 0.402 20 30 BCEDMO C#C[C@@H]1COCCN1c1cc(C)[nH+]c(C)n1 ZINC000491263987 388280816 /nfs/dbraw/zinc/28/08/16/388280816.db2.gz CXPKLCPIPOIIQA-LLVKDONJSA-N 1 1 217.272 0.932 20 30 BCEDMO C#CC[N@H+](C)CCC(=O)N1CCC[C@@H]1C ZINC000491286985 388282421 /nfs/dbraw/zinc/28/24/21/388282421.db2.gz KBNPHCMTRZKRHF-NSHDSACASA-N 1 1 208.305 0.952 20 30 BCEDMO C#C[C@H](C)[N@H+](C)CC(=O)N(C)CC1CC1 ZINC000491374730 388289769 /nfs/dbraw/zinc/28/97/69/388289769.db2.gz SKEVIIUKEHEEPW-JTQLQIEISA-N 1 1 208.305 0.808 20 30 BCEDMO C#C[C@H](C)[N@@H+](C)CC(=O)N(C)CC1CC1 ZINC000491374730 388289770 /nfs/dbraw/zinc/28/97/70/388289770.db2.gz SKEVIIUKEHEEPW-JTQLQIEISA-N 1 1 208.305 0.808 20 30 BCEDMO C#CCNC(=O)CC[NH2+][C@@H](C)Cc1cc(C)[nH]n1 ZINC000491386046 388290758 /nfs/dbraw/zinc/29/07/58/388290758.db2.gz UHDNAJZNMWUJKH-JTQLQIEISA-N 1 1 248.330 0.378 20 30 BCEDMO C#C[C@@H](C)N(C)C(=O)C[N@@H+](C)[C@H]1CCSC1 ZINC000491405408 388292513 /nfs/dbraw/zinc/29/25/13/388292513.db2.gz IPSLDHMIFKRMNE-MNOVXSKESA-N 1 1 240.372 0.904 20 30 BCEDMO C#CCN1C(=O)C[C@H]([N@@H+]2CC=C(C)CC2)C1=O ZINC000491463718 388296320 /nfs/dbraw/zinc/29/63/20/388296320.db2.gz OEFVFDSGZQQDGH-NSHDSACASA-N 1 1 232.283 0.399 20 30 BCEDMO C#CCN1C(=O)C[C@H]([N@H+]2CC=C(C)CC2)C1=O ZINC000491463718 388296321 /nfs/dbraw/zinc/29/63/21/388296321.db2.gz OEFVFDSGZQQDGH-NSHDSACASA-N 1 1 232.283 0.399 20 30 BCEDMO C#CC[N@H+](C)CCCNC(=O)[C@](C)(O)CCC ZINC000491483331 388297504 /nfs/dbraw/zinc/29/75/04/388297504.db2.gz BBIMNRVQOVFFOU-CYBMUJFWSA-N 1 1 240.347 0.609 20 30 BCEDMO C#CC[N@H+](C)CCCNC(=O)CC(=O)OCC ZINC000491547160 388303024 /nfs/dbraw/zinc/30/30/24/388303024.db2.gz ZBXJEJOJTACWSP-UHFFFAOYSA-N 1 1 240.303 0.011 20 30 BCEDMO C#CCN(C)C(=O)C[N@@H+]1[C@H](C)CC[C@@H]1C ZINC000491631103 388306771 /nfs/dbraw/zinc/30/67/71/388306771.db2.gz RGNOJLNDSKFSOI-PHIMTYICSA-N 1 1 208.305 0.951 20 30 BCEDMO C#CC[N@H+](C)CCCNC(=O)NC[C@H](C)C#N ZINC000491642869 388307530 /nfs/dbraw/zinc/30/75/30/388307530.db2.gz CLLVBORURNWCHH-LLVKDONJSA-N 1 1 236.319 0.400 20 30 BCEDMO C#C[C@H]1COCC[N@@H+]1CC[C@H]1CCOC1 ZINC000491642878 388307639 /nfs/dbraw/zinc/30/76/39/388307639.db2.gz CNTQVEMZCNMGBD-RYUDHWBXSA-N 1 1 209.289 0.747 20 30 BCEDMO C#C[C@H]1COCC[N@H+]1CC[C@H]1CCOC1 ZINC000491642878 388307640 /nfs/dbraw/zinc/30/76/40/388307640.db2.gz CNTQVEMZCNMGBD-RYUDHWBXSA-N 1 1 209.289 0.747 20 30 BCEDMO C#CCN(C)CCCNC(=[NH2+])NCC=C ZINC000491651852 388308007 /nfs/dbraw/zinc/30/80/07/388308007.db2.gz JPSMUMFYOWFFIE-UHFFFAOYSA-N 1 1 208.309 0.241 20 30 BCEDMO C#CC[N@@H+](C)CCN1C[C@H]2CC[C@@H](C1)O2 ZINC000491652649 388308158 /nfs/dbraw/zinc/30/81/58/388308158.db2.gz BIFPBKFFENEMRF-TXEJJXNPSA-N 1 1 208.305 0.415 20 30 BCEDMO C#C[C@H](C)[N@@H+](C)C[C@@H](O)COC1CCOCC1 ZINC000491654513 388308354 /nfs/dbraw/zinc/30/83/54/388308354.db2.gz AOFWOZFSEPRMFO-NWDGAFQWSA-N 1 1 241.331 0.496 20 30 BCEDMO 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C#C[C@@H](C)[N@H+](C)C[C@H]1CCS(=O)(=O)C1 ZINC000491704688 388313130 /nfs/dbraw/zinc/31/31/30/388313130.db2.gz PCEJSDUPKCELAU-NXEZZACHSA-N 1 1 215.318 0.375 20 30 BCEDMO C#C[C@@H](C)[N@@H+](C)C[C@H]1CCS(=O)(=O)C1 ZINC000491704688 388313131 /nfs/dbraw/zinc/31/31/31/388313131.db2.gz PCEJSDUPKCELAU-NXEZZACHSA-N 1 1 215.318 0.375 20 30 BCEDMO C#C[C@H](C)[N@H+](C)CC(=O)N(C)CC(F)(F)F ZINC000491730026 388315583 /nfs/dbraw/zinc/31/55/83/388315583.db2.gz DHLJQYGUKXCBFH-QMMMGPOBSA-N 1 1 236.237 0.961 20 30 BCEDMO C#C[C@H](C)[N@@H+](C)CC(=O)N(C)CC(F)(F)F ZINC000491730026 388315584 /nfs/dbraw/zinc/31/55/84/388315584.db2.gz DHLJQYGUKXCBFH-QMMMGPOBSA-N 1 1 236.237 0.961 20 30 BCEDMO C#C[C@H]1COCC[N@H+]1C[C@@H](O)C(C)(C)C ZINC000491753808 388315841 /nfs/dbraw/zinc/31/58/41/388315841.db2.gz PVSPBIDHKZWNLY-WDEREUQCSA-N 1 1 211.305 0.727 20 30 BCEDMO C#C[C@H]1COCC[N@@H+]1C[C@@H](O)C(C)(C)C ZINC000491753808 388315842 /nfs/dbraw/zinc/31/58/42/388315842.db2.gz PVSPBIDHKZWNLY-WDEREUQCSA-N 1 1 211.305 0.727 20 30 BCEDMO C#CCNC(=O)NCCCC[N@H+](C)C1CC1 ZINC000491732987 388315946 /nfs/dbraw/zinc/31/59/46/388315946.db2.gz RCLMFBMYZSOKSV-UHFFFAOYSA-N 1 1 223.320 0.793 20 30 BCEDMO C#C[C@@H](C)[N@H+](C)CC(=O)NCC1CCC1 ZINC000491736297 388316383 /nfs/dbraw/zinc/31/63/83/388316383.db2.gz AGEJSNOSQWXQNA-SNVBAGLBSA-N 1 1 208.305 0.856 20 30 BCEDMO C#C[C@@H](C)[N@@H+](C)CC(=O)NCC1CCC1 ZINC000491736297 388316384 /nfs/dbraw/zinc/31/63/84/388316384.db2.gz AGEJSNOSQWXQNA-SNVBAGLBSA-N 1 1 208.305 0.856 20 30 BCEDMO C#CC[N@@H+](C)CCCNC(=O)NOC1CCC1 ZINC000491738732 388316744 /nfs/dbraw/zinc/31/67/44/388316744.db2.gz CPIBEKBHZRJDHC-UHFFFAOYSA-N 1 1 239.319 0.725 20 30 BCEDMO C#CCNC(=O)[C@@H](C)[N@H+]1CC[C@@H]2OCC[C@@H]2C1 ZINC000491748658 388317175 /nfs/dbraw/zinc/31/71/75/388317175.db2.gz YHKQBHNWZPYZBC-UTUOFQBUSA-N 1 1 236.315 0.235 20 30 BCEDMO C#CCN(C)C(=O)N[C@H]1CC[N@H+](C2CC2)C1 ZINC000491751886 388318028 /nfs/dbraw/zinc/31/80/28/388318028.db2.gz LLUXZVRWXIKNMS-JTQLQIEISA-N 1 1 221.304 0.498 20 30 BCEDMO C#C[C@@H](C)N(C)C[C@H](O)C[N@@H+](C)C1CC1 ZINC000491758182 388318326 /nfs/dbraw/zinc/31/83/26/388318326.db2.gz HMHLYQMROBCQRP-PWSUYJOCSA-N 1 1 210.321 0.395 20 30 BCEDMO C#CC[N@H+]1CCC[C@@H]1COC(=O)CCC(C)=O ZINC000491773983 388319365 /nfs/dbraw/zinc/31/93/65/388319365.db2.gz SIHFVUCBINLDKX-GFCCVEGCSA-N 1 1 237.299 0.996 20 30 BCEDMO C#CC[N@@H+]1CCC[C@@H]1COC(=O)CCC(C)=O ZINC000491773983 388319366 /nfs/dbraw/zinc/31/93/66/388319366.db2.gz SIHFVUCBINLDKX-GFCCVEGCSA-N 1 1 237.299 0.996 20 30 BCEDMO C#CC[N@@H+](C)CCCNC(=O)NCCCCF ZINC000491784483 388320855 /nfs/dbraw/zinc/32/08/55/388320855.db2.gz QTMVKIWEJNWPOV-UHFFFAOYSA-N 1 1 243.326 0.990 20 30 BCEDMO C#CCNC(=O)N1CC[N@H+](C)C[C@H]1CC ZINC000491808206 388322498 /nfs/dbraw/zinc/32/24/98/388322498.db2.gz VOEZPTZSCUBDNC-SNVBAGLBSA-N 1 1 209.293 0.355 20 30 BCEDMO C#CCNC(=O)[C@@H](C)[N@@H+]1CCCO[C@H](CC)C1 ZINC000491810449 388322693 /nfs/dbraw/zinc/32/26/93/388322693.db2.gz IMAZPHWLIYAMLB-VXGBXAGGSA-N 1 1 238.331 0.625 20 30 BCEDMO 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BCEDMO C=CC[N@H+](CC(=O)NC[C@H]1CCCO1)C1CC1 ZINC000357551793 134184221 /nfs/dbraw/zinc/18/42/21/134184221.db2.gz LGFISWPCZRUJCF-GFCCVEGCSA-N 1 1 238.331 0.932 20 30 BCEDMO C=CC[N@@H+](CC(=O)NC[C@H]1CCCO1)C1CC1 ZINC000357551793 134184222 /nfs/dbraw/zinc/18/42/22/134184222.db2.gz LGFISWPCZRUJCF-GFCCVEGCSA-N 1 1 238.331 0.932 20 30 BCEDMO CC#CCC[NH+]1CCN(C(C)(C)C(N)=O)CC1 ZINC000360456187 134200652 /nfs/dbraw/zinc/20/06/52/134200652.db2.gz QMOHGHDGXYQNNR-UHFFFAOYSA-N 1 1 237.347 0.281 20 30 BCEDMO C=CCNC(=O)[C@@H](C)N1CCC[N@H+](CC)CC1 ZINC000360963769 134202959 /nfs/dbraw/zinc/20/29/59/134202959.db2.gz ZUGZALKZDCUVNV-GFCCVEGCSA-N 1 1 239.363 0.705 20 30 BCEDMO C=CCN(CC=C)C(=O)C[N@@H+]1CC[C@@H](OC)C1 ZINC000361372490 134204631 /nfs/dbraw/zinc/20/46/31/134204631.db2.gz OESLGHJXUWYYKK-GFCCVEGCSA-N 1 1 238.331 0.908 20 30 BCEDMO C[C@H](C(=O)NC1(C#N)CCC1)[N@H+](C)C[C@H](C)O ZINC000361505390 134205892 /nfs/dbraw/zinc/20/58/92/134205892.db2.gz OCNJAHIZVATKMO-VHSXEESVSA-N 1 1 239.319 0.250 20 30 BCEDMO C#CCNC(=O)N[C@@H]1CC[N@H+]2CCC[C@@H]2C1 ZINC000361637391 134206693 /nfs/dbraw/zinc/20/66/93/134206693.db2.gz WYDPZNHEFVBTMP-GHMZBOCLSA-N 1 1 221.304 0.546 20 30 BCEDMO C=CCNC(=O)[C@H](C)[N@H+]1C[C@H](C)[C@@H](CO)C1 ZINC000362091746 134208766 /nfs/dbraw/zinc/20/87/66/134208766.db2.gz XPKVEMGXVJTGFN-GARJFASQSA-N 1 1 226.320 0.237 20 30 BCEDMO C=C[C@H](C)NC(=O)NCC[N@@H+](C)C1CC1 ZINC000362371020 134210180 /nfs/dbraw/zinc/21/01/80/134210180.db2.gz OONQQJPEOGJOGJ-VIFPVBQESA-N 1 1 211.309 0.954 20 30 BCEDMO C#CCOCCC(=O)N1CCC[N@H+](C)CC1 ZINC000362778125 134214250 /nfs/dbraw/zinc/21/42/50/134214250.db2.gz QHTYPYTYMOFAOE-UHFFFAOYSA-N 1 1 224.304 0.190 20 30 BCEDMO C[C@H](C#N)NC(=O)[C@H]1C[C@H]2CCCC[N@H+]2C1 ZINC000363170383 134215310 /nfs/dbraw/zinc/21/53/10/134215310.db2.gz HHKFGVRGSHVVHH-OUAUKWLOSA-N 1 1 221.304 0.889 20 30 BCEDMO C#CC[N@@H+]1CC[C@H](Cc2cnn(C)c2)C1 ZINC000363307897 134215463 /nfs/dbraw/zinc/21/54/63/134215463.db2.gz WXKPJMUAPYKKAI-LLVKDONJSA-N 1 1 203.289 0.918 20 30 BCEDMO C=CCN1CC[C@H]([N@@H+]2CCOCC[C@H]2C)C1=O ZINC000369195687 134221823 /nfs/dbraw/zinc/22/18/23/134221823.db2.gz VVNPUZGUUOFBNU-NEPJUHHUSA-N 1 1 238.331 0.884 20 30 BCEDMO C#CCNC(=O)[C@H](C)[N@H+]1CCC[C@@H](OC)CC1 ZINC000369581143 134222894 /nfs/dbraw/zinc/22/28/94/134222894.db2.gz YMMRNYMQVGREQZ-NWDGAFQWSA-N 1 1 238.331 0.625 20 30 BCEDMO N#CCCC[N@@H+]1CCN2C(=O)CC[C@@H]2C1 ZINC000168517627 134225499 /nfs/dbraw/zinc/22/54/99/134225499.db2.gz FZFWVFQLSDEUJU-SNVBAGLBSA-N 1 1 207.277 0.597 20 30 BCEDMO N#CCCC[N@H+]1CCN2C(=O)CC[C@@H]2C1 ZINC000168517627 134225500 /nfs/dbraw/zinc/22/55/00/134225500.db2.gz FZFWVFQLSDEUJU-SNVBAGLBSA-N 1 1 207.277 0.597 20 30 BCEDMO C#CCC[N@@H+]1CCC[C@@H](S(=O)(=O)NC)C1 ZINC000371205333 134227544 /nfs/dbraw/zinc/22/75/44/134227544.db2.gz QVYSYYXQLBPIJB-SNVBAGLBSA-N 1 1 230.333 0.023 20 30 BCEDMO C#CCC[N@@H+]1CCCN(CC(=O)OC)CC1 ZINC000372382921 134231878 /nfs/dbraw/zinc/23/18/78/134231878.db2.gz JLNACTQKIGHSAC-UHFFFAOYSA-N 1 1 224.304 0.190 20 30 BCEDMO C#CC[N@@H+]1CC[C@]2(C1)CCCN(C)C2=O ZINC000372557659 134232271 /nfs/dbraw/zinc/23/22/71/134232271.db2.gz OBWMYDQMBMGEPT-LBPRGKRZSA-N 1 1 206.289 0.564 20 30 BCEDMO C[C@@H](CO)[N@H+]1CCCN(CCCC#N)CC1 ZINC000372733758 134232349 /nfs/dbraw/zinc/23/23/49/134232349.db2.gz ALPUPRKZHJRAPT-LBPRGKRZSA-N 1 1 225.336 0.679 20 30 BCEDMO C#CCCNC(=O)N1CC[C@@H]2CC[N@H+](C)[C@H]2C1 ZINC000373177508 134233844 /nfs/dbraw/zinc/23/38/44/134233844.db2.gz JLURGWCACIXVEG-RYUDHWBXSA-N 1 1 235.331 0.745 20 30 BCEDMO C=CCCC(=O)N1CC[NH2+]C[C@@H]1c1cnn(C)c1 ZINC000373283195 134233904 /nfs/dbraw/zinc/23/39/04/134233904.db2.gz ZZDADKROMWQKRT-GFCCVEGCSA-N 1 1 248.330 0.859 20 30 BCEDMO N#CCCCC[N@H+]1CCN2C(=O)OC[C@H]2C1 ZINC000374562873 134237125 /nfs/dbraw/zinc/23/71/25/134237125.db2.gz XYLNJVSJCORLSF-SNVBAGLBSA-N 1 1 223.276 0.817 20 30 BCEDMO C=CCC[C@H](O)CN1CC[NH+](CC)CC1 ZINC000305097363 134239890 /nfs/dbraw/zinc/23/98/90/134239890.db2.gz VLGKJKFFZTZTGR-LBPRGKRZSA-N 1 1 212.337 0.951 20 30 BCEDMO C=CCC[C@@H](O)C[N@@H+](C)[C@H](C)CS(C)(=O)=O ZINC000305090819 134239917 /nfs/dbraw/zinc/23/99/17/134239917.db2.gz PMYMQTODMQXLIZ-GHMZBOCLSA-N 1 1 249.376 0.678 20 30 BCEDMO C=CCC[C@@H](O)C[N@H+](C)[C@H](C)CS(C)(=O)=O ZINC000305090819 134239918 /nfs/dbraw/zinc/23/99/18/134239918.db2.gz PMYMQTODMQXLIZ-GHMZBOCLSA-N 1 1 249.376 0.678 20 30 BCEDMO C=CCC[N@@H+]1CCC[C@H](S(=O)(=O)N(C)C)C1 ZINC000375660679 134240452 /nfs/dbraw/zinc/24/04/52/134240452.db2.gz POCZPRCLDSCAPG-NSHDSACASA-N 1 1 246.376 0.918 20 30 BCEDMO CO/N=C/C(=O)N(C)C1C[C@H]2CC[C@@H](C1)[N@@H+]2C ZINC000376395243 134242196 /nfs/dbraw/zinc/24/21/96/134242196.db2.gz JYWKOZAZBWWVGC-PBZAZJIWSA-N 1 1 239.319 0.702 20 30 BCEDMO CC#CCC[N@H+]1CCN2C(=O)N(C)C[C@H]2C1 ZINC000376471167 134242414 /nfs/dbraw/zinc/24/24/14/134242414.db2.gz ITLLBBRUEZVXRY-NSHDSACASA-N 1 1 221.304 0.451 20 30 BCEDMO N#CCNC(=O)C[N@H+]1CCC2(CCC2)C1 ZINC000123218147 134243280 /nfs/dbraw/zinc/24/32/80/134243280.db2.gz IQXPWNCZHGFCPK-UHFFFAOYSA-N 1 1 207.277 0.502 20 30 BCEDMO C=CCCC[N@@H+]1CCC[C@@H](S(=O)(=O)NC)C1 ZINC000377728670 134244893 /nfs/dbraw/zinc/24/48/93/134244893.db2.gz XZJSUWFMYWEDTK-LLVKDONJSA-N 1 1 246.376 0.966 20 30 BCEDMO C=CCNC(=O)C[N@@H+]1CCCC[C@H](CO)C1 ZINC000377957737 134245243 /nfs/dbraw/zinc/24/52/43/134245243.db2.gz SMLHCNMUFNGBAJ-NSHDSACASA-N 1 1 226.320 0.383 20 30 BCEDMO CC(C)[N@@H+](C)CCNC(=O)c1cc(C#N)c[nH]1 ZINC000175515605 134287470 /nfs/dbraw/zinc/28/74/70/134287470.db2.gz WEGKLNGWYDHFPJ-UHFFFAOYSA-N 1 1 234.303 0.956 20 30 BCEDMO C[C@]1(O)CC[N@H+](C[C@H](C#N)CCC#N)C1 ZINC000177071719 134297068 /nfs/dbraw/zinc/29/70/68/134297068.db2.gz LKXNPHOSJWPJPK-QWRGUYRKSA-N 1 1 207.277 0.887 20 30 BCEDMO C[C@]1(O)CC[N@@H+](C[C@H](C#N)CCC#N)C1 ZINC000177071719 134297069 /nfs/dbraw/zinc/29/70/69/134297069.db2.gz LKXNPHOSJWPJPK-QWRGUYRKSA-N 1 1 207.277 0.887 20 30 BCEDMO C=C(C)C[N@H+](C)[C@H](C)C(=O)NCC(=O)OC ZINC000181261137 134334690 /nfs/dbraw/zinc/33/46/90/134334690.db2.gz GMGGUJLUQKXHJI-SECBINFHSA-N 1 1 228.292 0.172 20 30 BCEDMO COCC[N@H+](CCO)Cc1ccccc1C#N ZINC000134384882 134708973 /nfs/dbraw/zinc/70/89/73/134708973.db2.gz UQLWLNTZHKWAJE-UHFFFAOYSA-N 1 1 234.299 0.999 20 30 BCEDMO COCC[N@@H+](CCO)Cc1ccccc1C#N ZINC000134384882 134708974 /nfs/dbraw/zinc/70/89/74/134708974.db2.gz UQLWLNTZHKWAJE-UHFFFAOYSA-N 1 1 234.299 0.999 20 30 BCEDMO CCN(CC#N)CC[N@@H+]1CCOC[C@H]1C ZINC000337143394 135001064 /nfs/dbraw/zinc/00/10/64/135001064.db2.gz VGZUOTLZVBGVCZ-LLVKDONJSA-N 1 1 211.309 0.553 20 30 BCEDMO CCN(CC#N)CC[N@H+]1CCOC[C@H]1C ZINC000337143394 135001065 /nfs/dbraw/zinc/00/10/65/135001065.db2.gz VGZUOTLZVBGVCZ-LLVKDONJSA-N 1 1 211.309 0.553 20 30 BCEDMO CCN(CC#N)CC[N@@H+]1CCOC[C@@H]1C ZINC000337143395 135001416 /nfs/dbraw/zinc/00/14/16/135001416.db2.gz VGZUOTLZVBGVCZ-NSHDSACASA-N 1 1 211.309 0.553 20 30 BCEDMO CCN(CC#N)CC[N@H+]1CCOC[C@@H]1C ZINC000337143395 135001418 /nfs/dbraw/zinc/00/14/18/135001418.db2.gz VGZUOTLZVBGVCZ-NSHDSACASA-N 1 1 211.309 0.553 20 30 BCEDMO C=CCN1CC[C@@H]([N@H+](CCO)CCCC)C1=O ZINC000337141850 135001643 /nfs/dbraw/zinc/00/16/43/135001643.db2.gz SSEHCVVYNKGLHI-GFCCVEGCSA-N 1 1 240.347 0.868 20 30 BCEDMO C=CCN1CC[C@H]([N@H+]2C[C@@H](CC)[C@H](O)C2)C1=O ZINC000337174955 135002559 /nfs/dbraw/zinc/00/25/59/135002559.db2.gz HMUVKFROEGJQMQ-GRYCIOLGSA-N 1 1 238.331 0.476 20 30 BCEDMO C=CCN1CC[C@H]([N@@H+](C)C2CC(O)C2)C1=O ZINC000337201865 135004996 /nfs/dbraw/zinc/00/49/96/135004996.db2.gz GJJBOZNJDDMNHW-ILDUYXDCSA-N 1 1 224.304 0.228 20 30 BCEDMO C=CCN1CC[C@H]([N@@H+]2CC[C@@H](O)[C@H](C)C2)C1=O ZINC000337204050 135005831 /nfs/dbraw/zinc/00/58/31/135005831.db2.gz IKAWOZIHKQUUTG-GRYCIOLGSA-N 1 1 238.331 0.476 20 30 BCEDMO C=CCOCCC[N@H+]1CCC[C@H]2C(=O)NC[C@H]21 ZINC000337246943 135008432 /nfs/dbraw/zinc/00/84/32/135008432.db2.gz JQISYWDIOKHPPT-VXGBXAGGSA-N 1 1 238.331 0.790 20 30 BCEDMO C=CCN1CC[C@H]([N@@H+](C)CC2(C)COC2)C1=O ZINC000337235686 135009630 /nfs/dbraw/zinc/00/96/30/135009630.db2.gz XRNLBAIJPLHPAX-NSHDSACASA-N 1 1 238.331 0.742 20 30 BCEDMO C[C@H](C#N)CN(C)CC[N@@H+]1CCO[C@H](C)C1 ZINC000337338181 135013022 /nfs/dbraw/zinc/01/30/22/135013022.db2.gz PSGRPJRXXPOCGJ-VXGBXAGGSA-N 1 1 225.336 0.799 20 30 BCEDMO C[C@H](C#N)CN(C)CC[N@H+]1CCO[C@H](C)C1 ZINC000337338181 135013024 /nfs/dbraw/zinc/01/30/24/135013024.db2.gz PSGRPJRXXPOCGJ-VXGBXAGGSA-N 1 1 225.336 0.799 20 30 BCEDMO CC1(C)CNC(=O)C[N@@H+]1CCCSCC#N ZINC000337410197 135014947 /nfs/dbraw/zinc/01/49/47/135014947.db2.gz NEAXRHGVRFFSHT-UHFFFAOYSA-N 1 1 241.360 0.844 20 30 BCEDMO CC1(C)CNC(=O)C[N@H+]1CCCSCC#N ZINC000337410197 135014948 /nfs/dbraw/zinc/01/49/48/135014948.db2.gz NEAXRHGVRFFSHT-UHFFFAOYSA-N 1 1 241.360 0.844 20 30 BCEDMO CS(=O)(=O)[C@@H]1CC[N@H+](CCCCC#N)C1 ZINC000337458052 135017103 /nfs/dbraw/zinc/01/71/03/135017103.db2.gz OAKKSTPAQNCCHD-SNVBAGLBSA-N 1 1 230.333 0.799 20 30 BCEDMO CS(=O)(=O)[C@@H]1CC[N@@H+](CCCCC#N)C1 ZINC000337458052 135017106 /nfs/dbraw/zinc/01/71/06/135017106.db2.gz OAKKSTPAQNCCHD-SNVBAGLBSA-N 1 1 230.333 0.799 20 30 BCEDMO CSC[C@@H](O)C[N@H+](C)C[C@@H](C)C#N ZINC000308179948 135018963 /nfs/dbraw/zinc/01/89/63/135018963.db2.gz FRTZEITYPPVLQR-IUCAKERBSA-N 1 1 202.323 0.802 20 30 BCEDMO CSC[C@@H](O)C[N@@H+](C)C[C@@H](C)C#N ZINC000308179948 135018965 /nfs/dbraw/zinc/01/89/65/135018965.db2.gz FRTZEITYPPVLQR-IUCAKERBSA-N 1 1 202.323 0.802 20 30 BCEDMO N#CCNC(=O)C[N@H+]1CCCC12CCC2 ZINC000335520375 135022145 /nfs/dbraw/zinc/02/21/45/135022145.db2.gz UJAIMIUHHDJTCT-UHFFFAOYSA-N 1 1 207.277 0.645 20 30 BCEDMO N#CCN(CC#N)C(=O)[C@H]1C[C@@H]2CCCC[N@H+]2C1 ZINC000365824480 135024840 /nfs/dbraw/zinc/02/48/40/135024840.db2.gz WLUTVZABSJSWLK-RYUDHWBXSA-N 1 1 246.314 0.737 20 30 BCEDMO N#CCN(CC#N)C(=O)[C@@H]1C[C@H]2CCCC[N@H+]2C1 ZINC000365824481 135025109 /nfs/dbraw/zinc/02/51/09/135025109.db2.gz WLUTVZABSJSWLK-VXGBXAGGSA-N 1 1 246.314 0.737 20 30 BCEDMO C#CCN1CC[N@@H+](C2CCOCC2)C[C@@H]1C ZINC000365890145 135026819 /nfs/dbraw/zinc/02/68/19/135026819.db2.gz ZCINIHKDIRCZQY-LBPRGKRZSA-N 1 1 222.332 0.805 20 30 BCEDMO C[N@H+](CC1(C#N)CCC1)[C@@]1(CO)CCOC1 ZINC000331759032 135030799 /nfs/dbraw/zinc/03/07/99/135030799.db2.gz ILYCXVJTBMIBHA-GFCCVEGCSA-N 1 1 224.304 0.763 20 30 BCEDMO C[N@@H+](CC1(C#N)CCC1)[C@@]1(CO)CCOC1 ZINC000331759032 135030801 /nfs/dbraw/zinc/03/08/01/135030801.db2.gz ILYCXVJTBMIBHA-GFCCVEGCSA-N 1 1 224.304 0.763 20 30 BCEDMO COC(=O)[C@@H]1CC[N@H+](C[C@@H](C#N)CCC#N)C1 ZINC000338338655 135033414 /nfs/dbraw/zinc/03/34/14/135033414.db2.gz DFKBYGNEOFNLGQ-GHMZBOCLSA-N 1 1 235.287 0.925 20 30 BCEDMO COC(=O)[C@@H]1CC[N@@H+](C[C@@H](C#N)CCC#N)C1 ZINC000338338655 135033415 /nfs/dbraw/zinc/03/34/15/135033415.db2.gz DFKBYGNEOFNLGQ-GHMZBOCLSA-N 1 1 235.287 0.925 20 30 BCEDMO N#CCCOCCSCC[NH+]1CCOCC1 ZINC000338539621 135040019 /nfs/dbraw/zinc/04/00/19/135040019.db2.gz HHFOXUDBLGATTL-UHFFFAOYSA-N 1 1 244.360 0.982 20 30 BCEDMO C=CCC[C@H](O)C[N@@H+]1CC[C@](F)(CO)C1 ZINC000338586971 135041832 /nfs/dbraw/zinc/04/18/32/135041832.db2.gz KSQWGVJNFNMBAP-WDEREUQCSA-N 1 1 217.284 0.720 20 30 BCEDMO CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+]1CC[C@@H](O)C1 ZINC000112801462 135043108 /nfs/dbraw/zinc/04/31/08/135043108.db2.gz LGGVOWWMIASHAK-ZYHUDNBSSA-N 1 1 239.319 0.107 20 30 BCEDMO CC(C)[C@@](C)(C#N)NC(=O)C[N@H+]1CC[C@@H](O)C1 ZINC000112801462 135043109 /nfs/dbraw/zinc/04/31/09/135043109.db2.gz LGGVOWWMIASHAK-ZYHUDNBSSA-N 1 1 239.319 0.107 20 30 BCEDMO C=CCOCC[N@H+]1CCC[C@@H]1C(=O)NC1CC1 ZINC000338994101 135050039 /nfs/dbraw/zinc/05/00/39/135050039.db2.gz FGBLSULLHPAISP-GFCCVEGCSA-N 1 1 238.331 0.932 20 30 BCEDMO C=CCOCC[N@@H+](C)C[C@@H]1CCS(=O)(=O)C1 ZINC000339003962 135051097 /nfs/dbraw/zinc/05/10/97/135051097.db2.gz OGAGAOXHXGGULK-NSHDSACASA-N 1 1 247.360 0.556 20 30 BCEDMO C=CCOCC[N@H+](C)C[C@@H]1CCS(=O)(=O)C1 ZINC000339003962 135051098 /nfs/dbraw/zinc/05/10/98/135051098.db2.gz OGAGAOXHXGGULK-NSHDSACASA-N 1 1 247.360 0.556 20 30 BCEDMO CC[N@H+]1CCC[C@H]1CNS(=O)(=O)[C@H](C)C#N ZINC000250259705 135051711 /nfs/dbraw/zinc/05/17/11/135051711.db2.gz JOQFAGFIOZYQEY-ZJUUUORDSA-N 1 1 245.348 0.302 20 30 BCEDMO N#CCCOCC[N@@H+]1CCC[C@@H](OCCO)C1 ZINC000339003003 135051801 /nfs/dbraw/zinc/05/18/01/135051801.db2.gz SMJBISYEBAXDBV-GFCCVEGCSA-N 1 1 242.319 0.390 20 30 BCEDMO C=CCCS(=O)(=O)N[C@H]1CC[N@H+](C2CC2)C1 ZINC000339043438 135053997 /nfs/dbraw/zinc/05/39/97/135053997.db2.gz OCRHXISNMKQPBW-JTQLQIEISA-N 1 1 244.360 0.719 20 30 BCEDMO C[C@@H]1[C@@H](C)[N@@H+](C)CCN1CCOCCC#N ZINC000339064454 135055600 /nfs/dbraw/zinc/05/56/00/135055600.db2.gz GGZKEWZNTSHVNU-VXGBXAGGSA-N 1 1 225.336 0.941 20 30 BCEDMO C[C@@H]1[C@@H](C)[N@H+](CCOCCC#N)CCN1C ZINC000339064454 135055601 /nfs/dbraw/zinc/05/56/01/135055601.db2.gz GGZKEWZNTSHVNU-VXGBXAGGSA-N 1 1 225.336 0.941 20 30 BCEDMO C[C@@H]1[C@@H](C)[N@@H+](CCOCCC#N)CCN1C ZINC000339064454 135055602 /nfs/dbraw/zinc/05/56/02/135055602.db2.gz GGZKEWZNTSHVNU-VXGBXAGGSA-N 1 1 225.336 0.941 20 30 BCEDMO C=CCOCCN1CC[N@H+](C[C@@H](C)O)C[C@@H]1C ZINC000339090065 135058370 /nfs/dbraw/zinc/05/83/70/135058370.db2.gz BAJFAKAWVHFAHQ-QWHCGFSZSA-N 1 1 242.363 0.576 20 30 BCEDMO C=CCOCC[N@H+]1CCN(C[C@@H](C)O)C[C@@H]1C ZINC000339090065 135058373 /nfs/dbraw/zinc/05/83/73/135058373.db2.gz BAJFAKAWVHFAHQ-QWHCGFSZSA-N 1 1 242.363 0.576 20 30 BCEDMO C=CCOCC[NH+]1CCN(C[C@@H](C)O)CC1 ZINC000339094430 135058576 /nfs/dbraw/zinc/05/85/76/135058576.db2.gz TVXSRMPKAHLODM-GFCCVEGCSA-N 1 1 228.336 0.187 20 30 BCEDMO C=CCOCC[N@@H+]1CC[C@H](C)C[C@@H]1C(N)=O ZINC000339100385 135059177 /nfs/dbraw/zinc/05/91/77/135059177.db2.gz YHSPJABJYYXTMB-WDEREUQCSA-N 1 1 226.320 0.775 20 30 BCEDMO C[C@H]1CC[N@@H+](CCOCCC#N)[C@@H](C(N)=O)C1 ZINC000339100197 135059722 /nfs/dbraw/zinc/05/97/22/135059722.db2.gz VUTZMDRJODHMHR-WDEREUQCSA-N 1 1 239.319 0.502 20 30 BCEDMO COC(=O)[C@]1(C)CCC[N@@H+]1CCOCCC#N ZINC000339099043 135059775 /nfs/dbraw/zinc/05/97/75/135059775.db2.gz JCQQLSORKXWHBG-LBPRGKRZSA-N 1 1 240.303 0.944 20 30 BCEDMO COC(=O)[C@]1(C)CCC[N@H+]1CCOCCC#N ZINC000339099043 135059776 /nfs/dbraw/zinc/05/97/76/135059776.db2.gz JCQQLSORKXWHBG-LBPRGKRZSA-N 1 1 240.303 0.944 20 30 BCEDMO N#CCC(=O)N[C@H]1CC[N@H+]2CCCC[C@H]12 ZINC000250830848 135059929 /nfs/dbraw/zinc/05/99/29/135059929.db2.gz JAFDWYDAEMTNSJ-VHSXEESVSA-N 1 1 207.277 0.643 20 30 BCEDMO N#CCCOCC[N@@H+]1CC[C@]2(CNC(=O)C2)C1 ZINC000339135370 135060750 /nfs/dbraw/zinc/06/07/50/135060750.db2.gz MADOWJJDNJZGJX-LBPRGKRZSA-N 1 1 237.303 0.129 20 30 BCEDMO COC(=O)[C@@H]1CC[N@@H+](CCOCCC#N)[C@@H]1C ZINC000339118391 135061565 /nfs/dbraw/zinc/06/15/65/135061565.db2.gz KOBHTSSYEUXDKY-GHMZBOCLSA-N 1 1 240.303 0.800 20 30 BCEDMO C=CCOCC[N@H+]1CC[C@H](S(C)(=O)=O)C1 ZINC000339161069 135062163 /nfs/dbraw/zinc/06/21/63/135062163.db2.gz WDEHDVIUXXVURF-JTQLQIEISA-N 1 1 233.333 0.308 20 30 BCEDMO C=CCOCC[N@@H+]1CC[C@H](S(C)(=O)=O)C1 ZINC000339161069 135062166 /nfs/dbraw/zinc/06/21/66/135062166.db2.gz WDEHDVIUXXVURF-JTQLQIEISA-N 1 1 233.333 0.308 20 30 BCEDMO C=CCOCC[N@@H+]1CC[C@](F)(CO)C1 ZINC000339172901 135063606 /nfs/dbraw/zinc/06/36/06/135063606.db2.gz BWBKFQBOMNHWTK-SNVBAGLBSA-N 1 1 203.257 0.595 20 30 BCEDMO N#C[C@H]1CC[C@@H]([N@@H+]2C[C@@H]3COC[C@H](C2)O3)C1 ZINC000339171314 135063722 /nfs/dbraw/zinc/06/37/22/135063722.db2.gz NMQLGSQGDXGLOS-WHOHXGKFSA-N 1 1 222.288 0.778 20 30 BCEDMO N#C[C@H]1CC[C@@H]([N@H+]2C[C@@H]3COC[C@H](C2)O3)C1 ZINC000339171314 135063725 /nfs/dbraw/zinc/06/37/25/135063725.db2.gz NMQLGSQGDXGLOS-WHOHXGKFSA-N 1 1 222.288 0.778 20 30 BCEDMO N#CCCOCC[N@H+]1CC[C@](F)(CO)C1 ZINC000339176734 135063767 /nfs/dbraw/zinc/06/37/67/135063767.db2.gz KTTMZBSMGPQEBF-SNVBAGLBSA-N 1 1 216.256 0.323 20 30 BCEDMO N#CCCOCC[N@@H+]1CC[C@](F)(CO)C1 ZINC000339176734 135063769 /nfs/dbraw/zinc/06/37/69/135063769.db2.gz KTTMZBSMGPQEBF-SNVBAGLBSA-N 1 1 216.256 0.323 20 30 BCEDMO N#CCCOCC[N@H+]1CCC[C@](F)(CO)C1 ZINC000339196609 135066427 /nfs/dbraw/zinc/06/64/27/135066427.db2.gz BQYWOHAHWMKTPF-LLVKDONJSA-N 1 1 230.283 0.713 20 30 BCEDMO N#CCCOCC[N@@H+]1CCC[C@](F)(CO)C1 ZINC000339196609 135066429 /nfs/dbraw/zinc/06/64/29/135066429.db2.gz BQYWOHAHWMKTPF-LLVKDONJSA-N 1 1 230.283 0.713 20 30 BCEDMO C=CC[N@@H+]1CCC[C@@H](n2cc(CO)nn2)C1 ZINC000339407063 135072214 /nfs/dbraw/zinc/07/22/14/135072214.db2.gz KOEKAZWHYLMOIS-LLVKDONJSA-N 1 1 222.292 0.593 20 30 BCEDMO COC[C@H](C(N)=O)[N@@H+](C)CCCCC#N ZINC000339367094 135072994 /nfs/dbraw/zinc/07/29/94/135072994.db2.gz SLUIPYWMRXSLIL-SECBINFHSA-N 1 1 213.281 0.112 20 30 BCEDMO C[C@@H]1C[N@H+]2CCCC[C@H]2CN1C(=O)CC#N ZINC000251679917 135073620 /nfs/dbraw/zinc/07/36/20/135073620.db2.gz HTOZGFXAKSYGCG-MNOVXSKESA-N 1 1 221.304 0.985 20 30 BCEDMO C=CCNC(=O)[C@H](C)N1C[C@@H](C)[N@H+](C)[C@@H](C)C1 ZINC000339617536 135076863 /nfs/dbraw/zinc/07/68/63/135076863.db2.gz VRKCYXMYKSQUTB-TUAOUCFPSA-N 1 1 239.363 0.702 20 30 BCEDMO C=CCNC(=O)[C@H](C)[N@H+]1C[C@@H](C)N(C)[C@@H](C)C1 ZINC000339617536 135076869 /nfs/dbraw/zinc/07/68/69/135076869.db2.gz VRKCYXMYKSQUTB-TUAOUCFPSA-N 1 1 239.363 0.702 20 30 BCEDMO C=CCNC(=O)[C@H](C)[N@@H+]1C[C@@H](C)N(C)[C@@H](C)C1 ZINC000339617536 135076870 /nfs/dbraw/zinc/07/68/70/135076870.db2.gz VRKCYXMYKSQUTB-TUAOUCFPSA-N 1 1 239.363 0.702 20 30 BCEDMO C[C@@H](O)C[N@@H+](CCO)CCCCC#N ZINC000308519555 135078448 /nfs/dbraw/zinc/07/84/48/135078448.db2.gz WZPXWPYODNPRFA-SNVBAGLBSA-N 1 1 200.282 0.355 20 30 BCEDMO C[C@H](O)CC[N@@H+](C)CC(=O)NC1(C#N)CCC1 ZINC000332066177 135079215 /nfs/dbraw/zinc/07/92/15/135079215.db2.gz RXWFRMPBKRXLCU-JTQLQIEISA-N 1 1 239.319 0.252 20 30 BCEDMO CC#CC[N@@H+](C)CCCS(=O)(=O)N(C)C ZINC000339751302 135080158 /nfs/dbraw/zinc/08/01/58/135080158.db2.gz RJNXLUYQGZNJEX-UHFFFAOYSA-N 1 1 232.349 0.223 20 30 BCEDMO C=C(C)C[NH+]1CCN([C@@H]2CCOC2)CC1 ZINC000366540288 135088593 /nfs/dbraw/zinc/08/85/93/135088593.db2.gz WJLNTOPRCJPHBM-GFCCVEGCSA-N 1 1 210.321 0.969 20 30 BCEDMO C[C@H](C#N)CN(C)C(=O)NC[C@@H]1CCC[N@H+]1C ZINC000339934171 135089620 /nfs/dbraw/zinc/08/96/20/135089620.db2.gz QDSJBCCLSKDZEF-MNOVXSKESA-N 1 1 238.335 0.882 20 30 BCEDMO C=CCNC(=O)CN1CC[C@]2(CC[N@H+](C)C2)C1 ZINC000366560764 135093347 /nfs/dbraw/zinc/09/33/47/135093347.db2.gz RIRWLLSTTZDLNG-ZDUSSCGKSA-N 1 1 237.347 0.316 20 30 BCEDMO CO[C@@H](C)C[N@H+]1CCCC[C@H]1C(N)=NO ZINC000252830720 135112114 /nfs/dbraw/zinc/11/21/14/135112114.db2.gz XVPLKQYHJFIBBZ-IUCAKERBSA-N 1 1 215.297 0.622 20 30 BCEDMO C=CCNC(NCc1cn[nH]c1C)=[NH+]CC ZINC000263247425 135125865 /nfs/dbraw/zinc/12/58/65/135125865.db2.gz NNESSONVXXMMNR-UHFFFAOYSA-N 1 1 221.308 0.959 20 30 BCEDMO C[N@H+](CC(N)=O)Cc1ccc(OCC#N)cc1 ZINC000264542075 135139190 /nfs/dbraw/zinc/13/91/90/135139190.db2.gz HWHVWYBEOMREMZ-UHFFFAOYSA-N 1 1 233.271 0.506 20 30 BCEDMO C[N@@H+](CC(N)=O)Cc1ccc(OCC#N)cc1 ZINC000264542075 135139192 /nfs/dbraw/zinc/13/91/92/135139192.db2.gz HWHVWYBEOMREMZ-UHFFFAOYSA-N 1 1 233.271 0.506 20 30 BCEDMO C[N@H+]1CC[C@@H](C(=O)N2CCSC[C@@H]2C#N)C1 ZINC000259950833 135146140 /nfs/dbraw/zinc/14/61/40/135146140.db2.gz RVTUTHODVRFASF-ZJUUUORDSA-N 1 1 239.344 0.406 20 30 BCEDMO C=CCSCC[NH2+]Cc1cnn(C)n1 ZINC000293500046 135180035 /nfs/dbraw/zinc/18/00/35/135180035.db2.gz HGTNDJUCKDNOHR-UHFFFAOYSA-N 1 1 212.322 0.824 20 30 BCEDMO C=CC[N@H+](C)[C@@H](C)C(=O)NC(=O)NC1CC1 ZINC000121329244 135222011 /nfs/dbraw/zinc/22/20/11/135222011.db2.gz DRSHTFUVEMTCDH-QMMMGPOBSA-N 1 1 225.292 0.481 20 30 BCEDMO C[C@H]1C[NH+]=C(NCCN(C)C2CCCC2)N1 ZINC000261581396 135222353 /nfs/dbraw/zinc/22/23/53/135222353.db2.gz NOFIEKSRNFRTDY-JTQLQIEISA-N 1 1 224.352 0.798 20 30 BCEDMO C=CC[N@@H+](C)CC(=O)NCCOCC ZINC000121553091 135224651 /nfs/dbraw/zinc/22/46/51/135224651.db2.gz NDYLNTUKDYHJSH-UHFFFAOYSA-N 1 1 200.282 0.257 20 30 BCEDMO C=CC[N@H+](C)CC(=O)NCCOCC ZINC000121553091 135224652 /nfs/dbraw/zinc/22/46/52/135224652.db2.gz NDYLNTUKDYHJSH-UHFFFAOYSA-N 1 1 200.282 0.257 20 30 BCEDMO C=C[C@@](C)(O)CC(=O)N1CC[N@H+](CC)C[C@@H]1C ZINC000341796653 135242716 /nfs/dbraw/zinc/24/27/16/135242716.db2.gz INMPPKVFNYQXHR-WCQYABFASA-N 1 1 240.347 0.866 20 30 BCEDMO C[C@H](C#N)CN(C)C(=O)[C@@H]1C[N@@H+](C)C[C@H]1C ZINC000341788276 135243085 /nfs/dbraw/zinc/24/30/85/135243085.db2.gz JZYQJIHLHLBKDY-GMTAPVOTSA-N 1 1 223.320 0.802 20 30 BCEDMO C[C@H](C#N)CN(C)C(=O)[C@H]1C[N@@H+](C)C[C@H]1C ZINC000341788277 135243282 /nfs/dbraw/zinc/24/32/82/135243282.db2.gz JZYQJIHLHLBKDY-MXWKQRLJSA-N 1 1 223.320 0.802 20 30 BCEDMO C=CCNC(=O)N[C@@H]1CCC[N@@H+](C)[C@H]1C ZINC000342207883 135252846 /nfs/dbraw/zinc/25/28/46/135252846.db2.gz UPBXNABUAVPOLY-VHSXEESVSA-N 1 1 211.309 0.954 20 30 BCEDMO C[N@H+]1CCC[C@H]1CNS(=O)(=O)CCCC#N ZINC000342352058 135260816 /nfs/dbraw/zinc/26/08/16/135260816.db2.gz XUZPKNOWYSXQMV-JTQLQIEISA-N 1 1 245.348 0.304 20 30 BCEDMO Cc1[nH]ncc1CNC(=[NH2+])NC[C@H]1CCCO1 ZINC000261981410 135268578 /nfs/dbraw/zinc/26/85/78/135268578.db2.gz OYFOZSNGJUZHFU-SNVBAGLBSA-N 1 1 237.307 0.301 20 30 BCEDMO C[C@@H]1C[NH+]=C(NCCN2CCC[C@@H](C)C2)N1 ZINC000262646797 135311492 /nfs/dbraw/zinc/31/14/92/135311492.db2.gz JJYXLNXFMYDCHL-GHMZBOCLSA-N 1 1 224.352 0.656 20 30 BCEDMO C[NH+]=C(NCC1(N(C)C)CCC1)NC1CC1 ZINC000262811040 135318722 /nfs/dbraw/zinc/31/87/22/135318722.db2.gz ULLWZXRLDZHQAK-UHFFFAOYSA-N 1 1 224.352 0.798 20 30 BCEDMO C#CC[N@@H+](C)CCCN[C@@H]1CCn2ccnc21 ZINC000294136461 135378179 /nfs/dbraw/zinc/37/81/79/135378179.db2.gz OXSXBRJEKGRNEM-GFCCVEGCSA-N 1 1 232.331 0.873 20 30 BCEDMO C=CCOCC[N@H+]1C[C@@H](C)[C@H](C(=O)OC)C1 ZINC000293956892 135378366 /nfs/dbraw/zinc/37/83/66/135378366.db2.gz CEYFMXKWQHZPAR-GHMZBOCLSA-N 1 1 227.304 0.930 20 30 BCEDMO C[C@@H]1C[N@H+](C)CCN1C(=O)CSCC#N ZINC000334409966 135391641 /nfs/dbraw/zinc/39/16/41/135391641.db2.gz MIVDZXQOVUCSOV-SECBINFHSA-N 1 1 227.333 0.406 20 30 BCEDMO C[C@@H]1C[N@@H+](C)CCN1C(=O)CSCC#N ZINC000334409966 135391643 /nfs/dbraw/zinc/39/16/43/135391643.db2.gz MIVDZXQOVUCSOV-SECBINFHSA-N 1 1 227.333 0.406 20 30 BCEDMO N#CC1(C[N@H+]2CC[C@@H](N3CCCC3=O)C2)CC1 ZINC000334425879 135397007 /nfs/dbraw/zinc/39/70/07/135397007.db2.gz XXKOERKPAPZAPL-LLVKDONJSA-N 1 1 233.315 0.987 20 30 BCEDMO N#CC1(C[N@@H+]2CC[C@@H](N3CCCC3=O)C2)CC1 ZINC000334425879 135397008 /nfs/dbraw/zinc/39/70/08/135397008.db2.gz XXKOERKPAPZAPL-LLVKDONJSA-N 1 1 233.315 0.987 20 30 BCEDMO 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C=C1C[C@H]2CC[C@@H](C1)[N@@H+]2CCN1C(=O)CNC1=O ZINC000662083652 411358023 /nfs/dbraw/zinc/35/80/23/411358023.db2.gz IPUUVBNGOFFBIV-PHIMTYICSA-N 1 1 249.314 0.721 20 30 BCEDMO C=CCC[C@@H](CO)NC(=O)[C@H]1CCCC[N@@H+]1C ZINC000654296564 411368103 /nfs/dbraw/zinc/36/81/03/411368103.db2.gz WKCVCTXBWKZPCM-NWDGAFQWSA-N 1 1 240.347 0.914 20 30 BCEDMO N#Cc1ccc(NCC(F)(F)C[NH3+])cn1 ZINC000164933360 411338474 /nfs/dbraw/zinc/33/84/74/411338474.db2.gz SZGYAFQJYNNROO-UHFFFAOYSA-N 1 1 212.203 0.959 20 30 BCEDMO C#CCNC(=O)[C@H](C)O[NH+]=C(N)[C@@H]1C[C@@H]1C ZINC000491451856 411393924 /nfs/dbraw/zinc/39/39/24/411393924.db2.gz HYMZYHCSDBOFLP-XHNCKOQMSA-N 1 1 223.276 0.279 20 30 BCEDMO C=CCCn1cc(C[N@H+]2C[C@H](O)C[C@H]2C)nn1 ZINC000653593522 411429097 /nfs/dbraw/zinc/42/90/97/411429097.db2.gz DPUVZQRNELHJKV-ZYHUDNBSSA-N 1 1 236.319 0.809 20 30 BCEDMO C=CCCn1cc(C[N@@H+]2C[C@H](O)C[C@H]2C)nn1 ZINC000653593522 411429099 /nfs/dbraw/zinc/42/90/99/411429099.db2.gz DPUVZQRNELHJKV-ZYHUDNBSSA-N 1 1 236.319 0.809 20 30 BCEDMO COCC#CCN1CCN(c2[nH]cc[nH+]2)CC1 ZINC000653644731 411452842 /nfs/dbraw/zinc/45/28/42/411452842.db2.gz IWIKACGLGMGGKS-UHFFFAOYSA-N 1 1 234.303 0.182 20 30 BCEDMO C=CCOCCNC(=O)C[N@@H+]1CC[C@H](C)C1 ZINC000654990060 411472087 /nfs/dbraw/zinc/47/20/87/411472087.db2.gz AHPSDHMNRFCWRM-NSHDSACASA-N 1 1 226.320 0.647 20 30 BCEDMO C=CCC[C@H](CO)NC(=O)C[N@@H+]1CC[C@@H](C)C1 ZINC000655136762 411502563 /nfs/dbraw/zinc/50/25/63/411502563.db2.gz BVYKNMDENGTLKA-VXGBXAGGSA-N 1 1 240.347 0.772 20 30 BCEDMO C=C(C)C[N@@H+](CC)CCN1C(=O)CN(C)C1=O ZINC000659829941 411466801 /nfs/dbraw/zinc/46/68/01/411466801.db2.gz XGMYCIIZXKXXEJ-UHFFFAOYSA-N 1 1 239.319 0.778 20 30 BCEDMO Cc1cc(NC(=O)[C@H](C)[NH+](C)C)nn1CCC#N ZINC000611247625 411630376 /nfs/dbraw/zinc/63/03/76/411630376.db2.gz XFDMARNYRYJFAM-JTQLQIEISA-N 1 1 249.318 0.994 20 30 BCEDMO C=CC[N@@H+](CCOC)[C@@H]1CCN(CC)C1=O ZINC000660402635 411579979 /nfs/dbraw/zinc/57/99/79/411579979.db2.gz JHOAYOZTYJGHSO-LLVKDONJSA-N 1 1 226.320 0.742 20 30 BCEDMO C=CC[N@H+](CCOC)[C@@H]1CCN(CC)C1=O ZINC000660402635 411579981 /nfs/dbraw/zinc/57/99/81/411579981.db2.gz JHOAYOZTYJGHSO-LLVKDONJSA-N 1 1 226.320 0.742 20 30 BCEDMO C=CC[N@H+](C[C@@H](O)COC)[C@H](C)COC ZINC000661240919 411740259 /nfs/dbraw/zinc/74/02/59/411740259.db2.gz SXOMHXUAFFEHLH-GHMZBOCLSA-N 1 1 217.309 0.517 20 30 BCEDMO C=CCNC(=O)C[N@@H+]1CCCC[C@H]1[C@H](C)CO ZINC000661433601 411773283 /nfs/dbraw/zinc/77/32/83/411773283.db2.gz LOQQNRCZDMCLGM-NEPJUHHUSA-N 1 1 240.347 0.772 20 30 BCEDMO Cc1[nH+]ccn1CCCNc1cc(C#N)cnn1 ZINC000596137810 411787924 /nfs/dbraw/zinc/78/79/24/411787924.db2.gz XQBCERUBWSYFKC-UHFFFAOYSA-N 1 1 242.286 1.355 20 30 BCEDMO C[C@@H](C(=O)Nc1n[nH]cc1C#N)[NH+](C)C ZINC000601639760 411806521 /nfs/dbraw/zinc/80/65/21/411806521.db2.gz SBEAENNHIQMDDJ-LURJTMIESA-N 1 1 207.237 0.170 20 30 BCEDMO C=C(C)[C@H](CO)[N@H+]1CC[C@H]2NC(=O)CC[C@@H]2C1 ZINC000661601289 411811902 /nfs/dbraw/zinc/81/19/02/411811902.db2.gz MMWOALBFTALNHY-UTUOFQBUSA-N 1 1 238.331 0.524 20 30 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20 30 BCEDMO CCC#C[C@H](C)[N@@H+]1CCC(=O)N(C)CC1 ZINC000661807107 411889395 /nfs/dbraw/zinc/88/93/95/411889395.db2.gz LWYGACPTPKANEI-NSHDSACASA-N 1 1 208.305 0.952 20 30 BCEDMO N#C[C@H]1CC[C@@H]([N@@H+]2CCc3cnc(N)nc3C2)C1 ZINC000598949106 411971129 /nfs/dbraw/zinc/97/11/29/411971129.db2.gz JXNWJMCONOSGMC-GXSJLCMTSA-N 1 1 243.314 1.109 20 30 BCEDMO N#C[C@H]1CC[C@@H]([N@H+]2CCc3cnc(N)nc3C2)C1 ZINC000598949106 411971133 /nfs/dbraw/zinc/97/11/33/411971133.db2.gz JXNWJMCONOSGMC-GXSJLCMTSA-N 1 1 243.314 1.109 20 30 BCEDMO CC(=O)[C@@](C)(O)C[N@@H+]1CC[C@](C)(C#N)C1 ZINC000662077613 411980078 /nfs/dbraw/zinc/98/00/78/411980078.db2.gz DELSLBVPJGSBQQ-MNOVXSKESA-N 1 1 210.277 0.562 20 30 BCEDMO CC(=O)[C@@](C)(O)C[N@H+]1CC[C@](C)(C#N)C1 ZINC000662077613 411980084 /nfs/dbraw/zinc/98/00/84/411980084.db2.gz DELSLBVPJGSBQQ-MNOVXSKESA-N 1 1 210.277 0.562 20 30 BCEDMO C=CCNC(=O)C[N@@H+]1C[C@H](C)[C@](C)(CO)C1 ZINC000662138505 411999949 /nfs/dbraw/zinc/99/99/49/411999949.db2.gz 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412365210 /nfs/dbraw/zinc/36/52/10/412365210.db2.gz UIVAZOCMJISESW-UHFFFAOYSA-N 1 1 249.318 0.728 20 30 BCEDMO Cc1cc(C#N)cc(NCC[N@H+]2CC[C@H](O)C2)n1 ZINC000599199407 412302173 /nfs/dbraw/zinc/30/21/73/412302173.db2.gz JSAALUREPDGLMP-LBPRGKRZSA-N 1 1 246.314 0.740 20 30 BCEDMO Cn1c(C#N)ccc1C(=O)NC[C@H]1CCC[N@H+]1C ZINC000336246492 173030050 /nfs/dbraw/zinc/03/00/50/173030050.db2.gz QCNACMBIUIZKMB-LLVKDONJSA-N 1 1 246.314 0.721 20 30 BCEDMO C[N@H+]1CCC[C@@H]1CNc1cnc(C#N)cn1 ZINC000122343557 173032525 /nfs/dbraw/zinc/03/25/25/173032525.db2.gz PZOMOKKOVZDZRG-SNVBAGLBSA-N 1 1 217.276 0.854 20 30 BCEDMO C[N@H+]1CCC[C@H]1CNC(=O)c1cc(C#N)c[nH]1 ZINC000175442460 173056189 /nfs/dbraw/zinc/05/61/89/173056189.db2.gz CTLOKPJOXFKOOV-JTQLQIEISA-N 1 1 232.287 0.710 20 30 BCEDMO C[N@H+]1CCC[C@H]1CNC(=O)c1c[nH]c(C#N)c1 ZINC000181253069 173056822 /nfs/dbraw/zinc/05/68/22/173056822.db2.gz YUIZIKAQQYZDHQ-NSHDSACASA-N 1 1 232.287 0.710 20 30 BCEDMO C[NH+]1CCN(C(=O)Cc2ccc(C#N)cc2)CC1 ZINC000070159188 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711827231 /nfs/dbraw/zinc/82/72/31/711827231.db2.gz RQBNXEBKPDRGAG-NSHDSACASA-N 1 1 223.320 0.067 20 30 BCEDMO CC#CC[N@@H+]1CC[C@H](N(C)C(=O)C(F)F)C1 ZINC001032849029 711962723 /nfs/dbraw/zinc/96/27/23/711962723.db2.gz NGQVRMGUHSGLOO-VIFPVBQESA-N 1 1 230.258 0.808 20 30 BCEDMO CC#CC[N@H+]1CC[C@H](N(C)C(=O)C(F)F)C1 ZINC001032849029 711962724 /nfs/dbraw/zinc/96/27/24/711962724.db2.gz NGQVRMGUHSGLOO-VIFPVBQESA-N 1 1 230.258 0.808 20 30 BCEDMO C=CC[N@@H+]1CC[C@@H](N(C)C(=O)[C@H]2CCOC2)C1 ZINC001032944260 711969075 /nfs/dbraw/zinc/96/90/75/711969075.db2.gz WOUCXJJZPJRIBS-NWDGAFQWSA-N 1 1 238.331 0.742 20 30 BCEDMO C#CC[N@H+]1CCCC[C@@H](NC(=O)C(F)F)C1 ZINC001034062227 712038050 /nfs/dbraw/zinc/03/80/50/712038050.db2.gz FUKDXYNBTLUHTD-SECBINFHSA-N 1 1 230.258 0.855 20 30 BCEDMO C#CC[N@@H+]1CCCC[C@@H](NC(=O)C(F)F)C1 ZINC001034062227 712038052 /nfs/dbraw/zinc/03/80/52/712038052.db2.gz FUKDXYNBTLUHTD-SECBINFHSA-N 1 1 230.258 0.855 20 30 BCEDMO C=CCC[N@@H+]1CCO[C@H](CNC(=O)C2CC2)C1 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C#CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)CC2CC2)C1 ZINC001079347839 712348083 /nfs/dbraw/zinc/34/80/83/712348083.db2.gz KWZOLWXCHWCGIR-ZYHUDNBSSA-N 1 1 220.316 0.856 20 30 BCEDMO CC(=[NH+]NC[C@H](C)C#N)c1ccc(N)nc1 ZINC000378861097 712364017 /nfs/dbraw/zinc/36/40/17/712364017.db2.gz QGRNJKIIGLTXJQ-MRVPVSSYSA-N 1 1 217.276 0.967 20 30 BCEDMO C[C@H](C#N)OCC[N@H+](C)CC[C@H](C)O ZINC000379491691 712386051 /nfs/dbraw/zinc/38/60/51/712386051.db2.gz RBMIXOUVLIBDKU-VHSXEESVSA-N 1 1 200.282 0.618 20 30 BCEDMO C#CC[C@@H](COC)NC[C@@H](O)C[N@@H+](C)C1CC1 ZINC000716828430 712577361 /nfs/dbraw/zinc/57/73/61/712577361.db2.gz LBWYTRHFRRBAHP-WCQYABFASA-N 1 1 240.347 0.069 20 30 BCEDMO C#CC[C@@H](COC)[NH2+]C[C@@H](O)CN(C)C1CC1 ZINC000716828430 712577362 /nfs/dbraw/zinc/57/73/62/712577362.db2.gz LBWYTRHFRRBAHP-WCQYABFASA-N 1 1 240.347 0.069 20 30 BCEDMO C#CC[C@@H]1CC[N@H+](CC(=O)N2CCCC2)C1 ZINC000886355139 712654744 /nfs/dbraw/zinc/65/47/44/712654744.db2.gz CSBFRZUQDLBHBD-GFCCVEGCSA-N 1 1 220.316 0.954 20 30 BCEDMO CON(C)C(=O)CC[N@@H+]1CCC[C@@H](C#N)C1 ZINC000932154592 712716317 /nfs/dbraw/zinc/71/63/17/712716317.db2.gz LREHJYYKRVSCRW-JTQLQIEISA-N 1 1 225.292 0.632 20 30 BCEDMO CON(C)C(=O)CC[N@H+]1CCC[C@@H](C#N)C1 ZINC000932154592 712716319 /nfs/dbraw/zinc/71/63/19/712716319.db2.gz LREHJYYKRVSCRW-JTQLQIEISA-N 1 1 225.292 0.632 20 30 BCEDMO N#CCCC[N@H+]1CC[C@@H](C2OCCO2)C1 ZINC000719067149 712795407 /nfs/dbraw/zinc/79/54/07/712795407.db2.gz PDGPEWHQVLRSLE-SNVBAGLBSA-N 1 1 210.277 0.985 20 30 BCEDMO CC[C@H](C#N)C(=O)N[C@H]1CC[N@@H+](C)[C@@H]1C ZINC000719353891 712805381 /nfs/dbraw/zinc/80/53/81/712805381.db2.gz KARYHRVCBOWMHR-BBBLOLIVSA-N 1 1 209.293 0.745 20 30 BCEDMO C[C@@H]1[C@H](Nc2cnc(C#N)cn2)CC[N@H+]1C ZINC000719603901 712815865 /nfs/dbraw/zinc/81/58/65/712815865.db2.gz ULQQUWXGEBZZQK-PSASIEDQSA-N 1 1 217.276 0.853 20 30 BCEDMO C[C@H]1[C@@H](Nc2cc(C#N)ncn2)CC[N@H+]1C ZINC000719603781 712815962 /nfs/dbraw/zinc/81/59/62/712815962.db2.gz SUBNFBPELZMXBY-WPRPVWTQSA-N 1 1 217.276 0.853 20 30 BCEDMO C[C@@H]1[C@H](Nc2cc(C#N)cnn2)CC[N@H+]1C ZINC000719772560 712823909 /nfs/dbraw/zinc/82/39/09/712823909.db2.gz BEJMHYSITUXQKL-PSASIEDQSA-N 1 1 217.276 0.853 20 30 BCEDMO C[C@H]1[C@@H](Nc2cc(C#N)cnn2)CC[N@H+]1C ZINC000719772565 712824197 /nfs/dbraw/zinc/82/41/97/712824197.db2.gz BEJMHYSITUXQKL-WPRPVWTQSA-N 1 1 217.276 0.853 20 30 BCEDMO C#CCC[N@@H+]1CC[C@H]1CNC(=O)c1ccncc1 ZINC001038013793 712898564 /nfs/dbraw/zinc/89/85/64/712898564.db2.gz HKBKXHGYQYLISM-ZDUSSCGKSA-N 1 1 243.310 0.909 20 30 BCEDMO C#CCCC[N@H+](C)[C@H]1CCN(S(C)(=O)=O)C1 ZINC000381495134 710646295 /nfs/dbraw/zinc/64/62/95/710646295.db2.gz BNKNMCXYESKOLI-NSHDSACASA-N 1 1 244.360 0.366 20 30 BCEDMO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1cnccn1 ZINC001038023641 712899418 /nfs/dbraw/zinc/89/94/18/712899418.db2.gz JXOGZXOPFNGYTG-JTQLQIEISA-N 1 1 232.287 0.467 20 30 BCEDMO C=CC[N@H+]1CC[C@H]1CNC(=O)c1cnccn1 ZINC001038023641 712899419 /nfs/dbraw/zinc/89/94/19/712899419.db2.gz JXOGZXOPFNGYTG-JTQLQIEISA-N 1 1 232.287 0.467 20 30 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249.318 0.195 20 30 BCEDMO C=C(C)C[N@@H+]1CC[C@@H]1CNC(=O)c1cnn(C)n1 ZINC001038805617 710708316 /nfs/dbraw/zinc/70/83/16/710708316.db2.gz WECOAVOMDIVDNN-SNVBAGLBSA-N 1 1 249.318 0.195 20 30 BCEDMO C=C(C)C[N@@H+]1CC[C@H]1CNC(=O)c1cccnn1 ZINC001038846527 710713053 /nfs/dbraw/zinc/71/30/53/710713053.db2.gz XDHQAZLSSQHKKY-NSHDSACASA-N 1 1 246.314 0.857 20 30 BCEDMO C=C(C)C[N@H+]1CC[C@H]1CNC(=O)c1cccnn1 ZINC001038846527 710713058 /nfs/dbraw/zinc/71/30/58/710713058.db2.gz XDHQAZLSSQHKKY-NSHDSACASA-N 1 1 246.314 0.857 20 30 BCEDMO CC#CCN1CC[C@@H]1CNC(=O)[C@H]1CC[N@@H+](C)C1 ZINC001039027157 710717075 /nfs/dbraw/zinc/71/70/75/710717075.db2.gz JDAKWVLZPMYRPT-QWHCGFSZSA-N 1 1 249.358 0.152 20 30 BCEDMO C=CCN1CC[C@H]1CNC(=O)[C@H]1CC[N@H+](C)C1 ZINC001039016737 710718511 /nfs/dbraw/zinc/71/85/11/710718511.db2.gz KNQJCGVHFXUUHO-RYUDHWBXSA-N 1 1 237.347 0.315 20 30 BCEDMO C=CC[N@H+]1CC[C@H]1CNC(=O)c1ccnc(C)n1 ZINC001039030646 710718657 /nfs/dbraw/zinc/71/86/57/710718657.db2.gz 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248.286 0.158 20 30 BCEDMO C=CC[N@H+]1CCCC[C@H](NC(=O)c2cn[nH]n2)C1 ZINC001034282838 712056674 /nfs/dbraw/zinc/05/66/74/712056674.db2.gz NIVUCOCXHQKXCV-JTQLQIEISA-N 1 1 249.318 0.575 20 30 BCEDMO C=CC[N@@H+]1CCCC[C@H](NC(=O)c2cnn[nH]2)C1 ZINC001034282838 712056675 /nfs/dbraw/zinc/05/66/75/712056675.db2.gz NIVUCOCXHQKXCV-JTQLQIEISA-N 1 1 249.318 0.575 20 30 BCEDMO C=CC[N@H+]1CCCC[C@H](NC(=O)c2cnn[nH]2)C1 ZINC001034282838 712056676 /nfs/dbraw/zinc/05/66/76/712056676.db2.gz NIVUCOCXHQKXCV-JTQLQIEISA-N 1 1 249.318 0.575 20 30 BCEDMO C[N@H+]1CC[C@](O)(CNCC#Cc2ccccc2)C1 ZINC000702640054 712058034 /nfs/dbraw/zinc/05/80/34/712058034.db2.gz IIXMDSNOHYIQSW-HNNXBMFYSA-N 1 1 244.338 0.694 20 30 BCEDMO Cc1nc(C#N)cc(NC[C@@]2(O)CC[N@H+](C)C2)n1 ZINC000702653446 712058616 /nfs/dbraw/zinc/05/86/16/712058616.db2.gz QGGVEZOHTUWXAN-LBPRGKRZSA-N 1 1 247.302 0.135 20 30 BCEDMO C#CCCC[N@@H+]1CC[C@H](NS(C)(=O)=O)C1 ZINC000702957842 712062283 /nfs/dbraw/zinc/06/22/83/712062283.db2.gz JAWYZTLBPRZQJV-JTQLQIEISA-N 1 1 230.333 0.023 20 30 BCEDMO C=C(Cl)CN1CC[N@@H+](C)C[C@@H]1CO ZINC000703814387 712089134 /nfs/dbraw/zinc/08/91/34/712089134.db2.gz VGOCOIGHUJCVKY-SECBINFHSA-N 1 1 204.701 0.347 20 30 BCEDMO C=C(Cl)CN1CC[N@H+](C)C[C@@H]1CO ZINC000703814387 712089137 /nfs/dbraw/zinc/08/91/37/712089137.db2.gz VGOCOIGHUJCVKY-SECBINFHSA-N 1 1 204.701 0.347 20 30 BCEDMO C=CCOCSc1nc(N)cc(N)[nH+]1 ZINC000707436406 712169995 /nfs/dbraw/zinc/16/99/95/712169995.db2.gz VSXIJKWOJNVZBQ-UHFFFAOYSA-N 1 1 212.278 0.893 20 30 BCEDMO C#CC1(O)CC[NH+](CC(=O)NC(C)(C)C)CC1 ZINC000708142637 712183168 /nfs/dbraw/zinc/18/31/68/712183168.db2.gz KYTCQKFKFXNTPQ-UHFFFAOYSA-N 1 1 238.331 0.361 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H]2CN(C(=O)CC)CC[C@@H]21 ZINC001036608515 712223938 /nfs/dbraw/zinc/22/39/38/712223938.db2.gz MDRZLUIIUXDWBT-NEPJUHHUSA-N 1 1 220.316 0.952 20 30 BCEDMO C#CCC[N@@H+]1CC[C@@H]2CN(C(C)=O)CC[C@H]21 ZINC001036610791 712224610 /nfs/dbraw/zinc/22/46/10/712224610.db2.gz 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C#CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2ccoc2)C1 ZINC001079420587 712348308 /nfs/dbraw/zinc/34/83/08/712348308.db2.gz IXYDCKASUKKFLE-ZYHUDNBSSA-N 1 1 232.283 0.963 20 30 BCEDMO C#CCC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2ccon2)C1 ZINC001079459147 712348799 /nfs/dbraw/zinc/34/87/99/712348799.db2.gz FVMUNBNWYKPSRG-ZYHUDNBSSA-N 1 1 247.298 0.748 20 30 BCEDMO C#CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2cnc(C)[nH]2)C1 ZINC001079497619 712348943 /nfs/dbraw/zinc/34/89/43/712348943.db2.gz MPGJJBZJFVMKOJ-BXKDBHETSA-N 1 1 246.314 0.401 20 30 BCEDMO CC#CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2cocn2)C1 ZINC001079491073 712349124 /nfs/dbraw/zinc/34/91/24/712349124.db2.gz QUVVKTDWVIMZFN-GHMZBOCLSA-N 1 1 247.298 0.748 20 30 BCEDMO CC#CC[N@H+]1C[C@@H](C)[C@H](NC(=O)c2cocn2)C1 ZINC001079491073 712349125 /nfs/dbraw/zinc/34/91/25/712349125.db2.gz QUVVKTDWVIMZFN-GHMZBOCLSA-N 1 1 247.298 0.748 20 30 BCEDMO C=CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2cnc(C)[nH]2)C1 ZINC001079497685 712349243 /nfs/dbraw/zinc/34/92/43/712349243.db2.gz QWFFOVURYFSELX-BXKDBHETSA-N 1 1 248.330 0.954 20 30 BCEDMO C=C(C)C[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2cn[nH]n2)C1 ZINC001080018733 712352154 /nfs/dbraw/zinc/35/21/54/712352154.db2.gz JHBIVVARTKPHSJ-MWLCHTKSSA-N 1 1 249.318 0.431 20 30 BCEDMO C=C(C)C[N@H+]1C[C@@H](C)[C@H](NC(=O)c2cnn[nH]2)C1 ZINC001080018733 712352156 /nfs/dbraw/zinc/35/21/56/712352156.db2.gz JHBIVVARTKPHSJ-MWLCHTKSSA-N 1 1 249.318 0.431 20 30 BCEDMO C=C(C)C[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2cnn[nH]2)C1 ZINC001080018733 712352158 /nfs/dbraw/zinc/35/21/58/712352158.db2.gz JHBIVVARTKPHSJ-MWLCHTKSSA-N 1 1 249.318 0.431 20 30 BCEDMO C#CC[N@H+]1C[C@@H](C)[C@H](NC(=O)c2nocc2C)C1 ZINC001080733370 712353946 /nfs/dbraw/zinc/35/39/46/712353946.db2.gz PIBFOYAATOXLKQ-MWLCHTKSSA-N 1 1 247.298 0.666 20 30 BCEDMO C#CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2nocc2C)C1 ZINC001080733370 712353947 /nfs/dbraw/zinc/35/39/47/712353947.db2.gz PIBFOYAATOXLKQ-MWLCHTKSSA-N 1 1 247.298 0.666 20 30 BCEDMO CC[C@@H](CO)[N@@H+](C)CCO[C@H](C)C#N ZINC000379068697 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ZINC000602162099 349466433 /nfs/dbraw/zinc/46/64/33/349466433.db2.gz VVNHHMPVIHQSGU-RKDXNWHRSA-N 1 1 216.244 0.495 20 30 BCEDMO C=C(C)[C@@H](CO)[N@@H+]1CCO[C@@](C)(COC)C1 ZINC000626175983 346814875 /nfs/dbraw/zinc/81/48/75/346814875.db2.gz CZOXCWJZNUWEQU-VXGBXAGGSA-N 1 1 229.320 0.661 20 30 BCEDMO C=C(C)[C@@H](CO)[N@H+]1CCC[C@@H](CC(N)=O)C1 ZINC000649336390 398153304 /nfs/dbraw/zinc/15/33/04/398153304.db2.gz VUYALKIXIFOISR-WDEREUQCSA-N 1 1 226.320 0.511 20 30 BCEDMO CC#CC[N@@H+](C)CCC(=O)N1CCOCC1 ZINC000339752096 398162862 /nfs/dbraw/zinc/16/28/62/398162862.db2.gz JHBYQPRVXMQFRW-UHFFFAOYSA-N 1 1 224.304 0.190 20 30 BCEDMO N#C[C@H]1CCC[C@@H]1[NH2+]CC(=O)NCC1CC1 ZINC000309493080 136218709 /nfs/dbraw/zinc/21/87/09/136218709.db2.gz JHVPZQLZCHKXCK-MNOVXSKESA-N 1 1 221.304 0.794 20 30 BCEDMO N#CCCCC[N@@H+]1CC[C@@H](CO)[C@H](O)C1 ZINC000576332759 365568172 /nfs/dbraw/zinc/56/81/72/365568172.db2.gz OJZVRFXMPOMTRG-WDEREUQCSA-N 1 1 212.293 0.355 20 30 BCEDMO COCC#CC[N@H+]1CC[C@H](OC)[C@@H](C)C1 ZINC000650001009 398213168 /nfs/dbraw/zinc/21/31/68/398213168.db2.gz PNSFSWVDKMCRLB-RYUDHWBXSA-N 1 1 211.305 0.993 20 30 BCEDMO C=CCNC(=O)NC(=O)C[N@@H+]1CCC[C@H]1C ZINC000076116284 398226587 /nfs/dbraw/zinc/22/65/87/398226587.db2.gz ORFKBQJGFIANBU-SECBINFHSA-N 1 1 225.292 0.483 20 30 BCEDMO C=C[C@](C)(CC)C(=O)NCC[N@H+]1CC[C@H](O)C1 ZINC000629916814 361773810 /nfs/dbraw/zinc/77/38/10/361773810.db2.gz WROWAOJCBWSZRL-WCQYABFASA-N 1 1 240.347 0.772 20 30 BCEDMO CN(CCC#N)C(=O)CC[N@H+]1CC[C@H](CO)C1 ZINC000092797584 398238026 /nfs/dbraw/zinc/23/80/26/398238026.db2.gz SJERNWINUBNGAT-NSHDSACASA-N 1 1 239.319 0.063 20 30 BCEDMO C=CC[C@H](C)NC(=O)[C@@H]1C[N@H+](C)CCO1 ZINC000081410859 136227441 /nfs/dbraw/zinc/22/74/41/136227441.db2.gz GOHAHRNNLGCGTQ-UWVGGRQHSA-N 1 1 212.293 0.398 20 30 BCEDMO C=CC[C@H](C)NC(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC000081410859 136227442 /nfs/dbraw/zinc/22/74/42/136227442.db2.gz GOHAHRNNLGCGTQ-UWVGGRQHSA-N 1 1 212.293 0.398 20 30 BCEDMO C[C@H](C(=O)N(C)CCC#N)[NH+]1CCC(C#N)CC1 ZINC000057906078 136227582 /nfs/dbraw/zinc/22/75/82/136227582.db2.gz IWTAAMADIHBISX-LLVKDONJSA-N 1 1 248.330 0.983 20 30 BCEDMO CC[N@@H+](C)CCNC(=O)NCC1(C#N)CC1 ZINC000576534209 365621647 /nfs/dbraw/zinc/62/16/47/365621647.db2.gz ZXUAMRHNHUYHDP-UHFFFAOYSA-N 1 1 224.308 0.541 20 30 BCEDMO C#CCN(C)C(=O)c1cc(C[NH+]2CCCC2)on1 ZINC000293356295 136229460 /nfs/dbraw/zinc/22/94/60/136229460.db2.gz PODJTRUPGMSUPF-UHFFFAOYSA-N 1 1 247.298 0.976 20 30 BCEDMO CO[C@]1(C[N@H+](C)C[C@H](C)C#N)CCOC1 ZINC000602446325 349546283 /nfs/dbraw/zinc/54/62/83/349546283.db2.gz BYOXDEDWPGZFKP-MNOVXSKESA-N 1 1 212.293 0.883 20 30 BCEDMO CO[C@]1(C[N@@H+](C)C[C@H](C)C#N)CCOC1 ZINC000602446325 349546284 /nfs/dbraw/zinc/54/62/84/349546284.db2.gz BYOXDEDWPGZFKP-MNOVXSKESA-N 1 1 212.293 0.883 20 30 BCEDMO C=C[C@@](C)(O)CC(=O)N1CC[NH+](C2CC2)CC1 ZINC000346279442 136233926 /nfs/dbraw/zinc/23/39/26/136233926.db2.gz KDJPMNLNHASQPS-CYBMUJFWSA-N 1 1 238.331 0.620 20 30 BCEDMO C#CCNC(=O)[C@@H](C)[N@H+]1CC[C@@H](CC)C1 ZINC000246220466 323008479 /nfs/dbraw/zinc/00/84/79/323008479.db2.gz LIHAJKNHTOTHJB-GHMZBOCLSA-N 1 1 208.305 0.856 20 30 BCEDMO C=C[C@](C)(O)C(=O)N(C)C[C@@H]1CCC[N@H+]1C ZINC000616384515 342749717 /nfs/dbraw/zinc/74/97/17/342749717.db2.gz RYACBIPKYPSMES-JQWIXIFHSA-N 1 1 226.320 0.476 20 30 BCEDMO C=CC[NH+]1CCN(CC(=O)N[C@@H](C)CC)CC1 ZINC000045006343 342771025 /nfs/dbraw/zinc/77/10/25/342771025.db2.gz ZRPIEYMSHFOWTM-LBPRGKRZSA-N 1 1 239.363 0.705 20 30 BCEDMO C=CC[C@@H]1CCC[N@H+](CCS(=O)(=O)NC)C1 ZINC000621315388 342778533 /nfs/dbraw/zinc/77/85/33/342778533.db2.gz DNNWMIDTQUIIMJ-LLVKDONJSA-N 1 1 246.376 0.824 20 30 BCEDMO C[C@@H](Nc1cc(C#N)ncn1)[C@@H]1C[N@H+](C)CCO1 ZINC000617961507 342780374 /nfs/dbraw/zinc/78/03/74/342780374.db2.gz RKDPJIJTVJLUNU-KOLCDFICSA-N 1 1 247.302 0.479 20 30 BCEDMO C[C@@H](Nc1cc(C#N)ncn1)[C@@H]1C[N@@H+](C)CCO1 ZINC000617961507 342780377 /nfs/dbraw/zinc/78/03/77/342780377.db2.gz RKDPJIJTVJLUNU-KOLCDFICSA-N 1 1 247.302 0.479 20 30 BCEDMO C=CCCC[N@H+]1CCN2CCOC[C@@H]2C1 ZINC000348775012 136238577 /nfs/dbraw/zinc/23/85/77/136238577.db2.gz LCPNODFVBZPLPN-LBPRGKRZSA-N 1 1 210.321 0.969 20 30 BCEDMO C=CCC[C@@H](O)C[N@H+]1CCN2CCOC[C@H]2C1 ZINC000348777238 136238868 /nfs/dbraw/zinc/23/88/68/136238868.db2.gz UQUHKKWPVPIERO-CHWSQXEVSA-N 1 1 240.347 0.330 20 30 BCEDMO C[N@H+]1CC[C@@H](C(=O)N[C@@H](C#N)C2CC2)C1 ZINC000336470458 342806547 /nfs/dbraw/zinc/80/65/47/342806547.db2.gz AZUWBVQTBAGLBJ-ZJUUUORDSA-N 1 1 207.277 0.356 20 30 BCEDMO C=C[C@](C)(O)CC(=O)N1CC[N@@H+](C)C[C@@H]1C ZINC000335860802 398300729 /nfs/dbraw/zinc/30/07/29/398300729.db2.gz DZEGXNXAODFRKV-JQWIXIFHSA-N 1 1 226.320 0.476 20 30 BCEDMO C=C[C@](C)(O)CC(=O)N1CC[N@H+](C)C[C@@H]1C ZINC000335860802 398300731 /nfs/dbraw/zinc/30/07/31/398300731.db2.gz DZEGXNXAODFRKV-JQWIXIFHSA-N 1 1 226.320 0.476 20 30 BCEDMO C=CCN(C(=O)NCC(F)(F)C[NH3+])C1CC1 ZINC000418528637 192048328 /nfs/dbraw/zinc/04/83/28/192048328.db2.gz WCLKQWXTIWTOKD-UHFFFAOYSA-N 1 1 233.262 0.940 20 30 BCEDMO C[C@@H](CCC#N)C[N@H+]1CCN2CCOC[C@@H]2C1 ZINC000602610570 349634405 /nfs/dbraw/zinc/63/44/05/349634405.db2.gz BQCSJTSESMXZRT-STQMWFEESA-N 1 1 237.347 0.943 20 30 BCEDMO CC[N@@H+](C)C[C@H](O)CN1CC(C)(C#N)C1 ZINC000584002406 342899708 /nfs/dbraw/zinc/89/97/08/342899708.db2.gz YVHVDLZKDQCLAZ-JTQLQIEISA-N 1 1 211.309 0.144 20 30 BCEDMO C[C@@H]1CN(c2cc(C#N)ccn2)CC[N@H+]1CCO ZINC000343040333 342906635 /nfs/dbraw/zinc/90/66/35/342906635.db2.gz FUMQAKHWGPNCQY-LLVKDONJSA-N 1 1 246.314 0.456 20 30 BCEDMO C[C@@H](CO)[N@@H+](C)C[C@@H](O)c1ccc(C#N)cc1 ZINC000218151399 398325898 /nfs/dbraw/zinc/32/58/98/398325898.db2.gz ULEGPZNFKNPRNH-GXFFZTMASA-N 1 1 234.299 0.904 20 30 BCEDMO N#CCC[NH2+]CCNC(=O)c1ccccc1 ZINC000138592784 342921109 /nfs/dbraw/zinc/92/11/09/342921109.db2.gz IWCLSAKUPIENRP-UHFFFAOYSA-N 1 1 217.272 0.920 20 30 BCEDMO C[C@H](CCC#N)C[N@H+]1CCN(CCO)C[C@H]1C ZINC000602686119 349677915 /nfs/dbraw/zinc/67/79/15/349677915.db2.gz OWXWLWWODZTVBE-CHWSQXEVSA-N 1 1 239.363 0.925 20 30 BCEDMO CC(C)[N@@H+](C[C@H](C)CCC#N)C[C@H](O)CO ZINC000602695624 349692490 /nfs/dbraw/zinc/69/24/90/349692490.db2.gz BJNMCCYPGKQOQS-NEPJUHHUSA-N 1 1 228.336 0.990 20 30 BCEDMO CC(C)[N@H+](C[C@@H](O)CO)C[C@@H](C)CCC#N ZINC000602695625 349692689 /nfs/dbraw/zinc/69/26/89/349692689.db2.gz BJNMCCYPGKQOQS-NWDGAFQWSA-N 1 1 228.336 0.990 20 30 BCEDMO N#CC[C@]1(O)CC[N@@H+](CCC[C@@H]2CCO2)C1 ZINC000602697386 349693407 /nfs/dbraw/zinc/69/34/07/349693407.db2.gz PESZHLKSDLIQSS-NEPJUHHUSA-N 1 1 224.304 0.906 20 30 BCEDMO C=C[C@H](CO)[NH2+]Cc1cc(C(=O)OC)no1 ZINC000602722067 349713249 /nfs/dbraw/zinc/71/32/49/349713249.db2.gz LRQXWIOCUFBUFQ-SSDOTTSWSA-N 1 1 226.232 0.098 20 30 BCEDMO C#CCNC(=O)N[C@H](C)C1=CC[N@@H+](C)CC1 ZINC000272614618 166180835 /nfs/dbraw/zinc/18/08/35/166180835.db2.gz IFQGJFWHZGFGTG-SNVBAGLBSA-N 1 1 221.304 0.569 20 30 BCEDMO C[C@H](CC#N)[N@H+](C)C[C@@H]1CCc2ncnn21 ZINC000602789819 349752339 /nfs/dbraw/zinc/75/23/39/349752339.db2.gz ZQHJUMBMDRUZTH-ZJUUUORDSA-N 1 1 219.292 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20 30 BCEDMO C=C(C)CC[N@H+]1C[C@H](C(N)=O)O[C@@H](C)C1 ZINC000351878010 136261742 /nfs/dbraw/zinc/26/17/42/136261742.db2.gz QSIGMYVBBDBPKO-VHSXEESVSA-N 1 1 212.293 0.527 20 30 BCEDMO C[C@H]1C[NH+](Cc2cn[nH]c2)C[C@H](C)N1CC#N ZINC000602854723 349788304 /nfs/dbraw/zinc/78/83/04/349788304.db2.gz QMMDIKVBHIMPHE-QWRGUYRKSA-N 1 1 233.319 0.828 20 30 BCEDMO CO[C@H](C)C[N@@H+]1C[C@@H](C)N(CC#N)[C@@H](C)C1 ZINC000602856089 349788700 /nfs/dbraw/zinc/78/87/00/349788700.db2.gz YKINWYXNZRSMGJ-GRYCIOLGSA-N 1 1 225.336 0.939 20 30 BCEDMO C[C@@H]1C[N@H+](CCn2cccn2)C[C@H](C)N1CC#N ZINC000602850701 349785692 /nfs/dbraw/zinc/78/56/92/349785692.db2.gz RRLRBIXBEDYHHU-BETUJISGSA-N 1 1 247.346 0.801 20 30 BCEDMO COCCC[N@@H+]1C[C@@H](C)N(CC#N)[C@@H](C)C1 ZINC000602853075 349787163 /nfs/dbraw/zinc/78/71/63/349787163.db2.gz GNPQDJUQDQHKIP-TXEJJXNPSA-N 1 1 225.336 0.941 20 30 BCEDMO C[C@@H]1OCC[C@@H]1C[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000602853315 349787240 /nfs/dbraw/zinc/78/72/40/349787240.db2.gz 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243.351 0.517 20 30 BCEDMO C[C@@H]1C[N@H+](C)CCN1C(=O)c1c[nH]c(C#N)c1 ZINC000335669266 136312500 /nfs/dbraw/zinc/31/25/00/136312500.db2.gz CSMNDQMLTSEQIL-SECBINFHSA-N 1 1 232.287 0.662 20 30 BCEDMO C[C@@H]1C[N@@H+](C)CCN1C(=O)c1c[nH]c(C#N)c1 ZINC000335669266 136312501 /nfs/dbraw/zinc/31/25/01/136312501.db2.gz CSMNDQMLTSEQIL-SECBINFHSA-N 1 1 232.287 0.662 20 30 BCEDMO C=CCCS(=O)(=O)N1CC[N@H+](C)CC[C@H]1C ZINC000335692197 136325722 /nfs/dbraw/zinc/32/57/22/136325722.db2.gz CXTBIDRQCWMBKH-LLVKDONJSA-N 1 1 246.376 0.918 20 30 BCEDMO C=C(C)[C@@H](CO)n1cc(Cn2cc[nH+]c2C)nn1 ZINC000641084056 362206023 /nfs/dbraw/zinc/20/60/23/362206023.db2.gz FYCSXFAQJIAWGQ-GFCCVEGCSA-N 1 1 247.302 0.941 20 30 BCEDMO C=C(C)CS(=O)(=O)N1CC([NH+](C)C)C1 ZINC000335714704 136338638 /nfs/dbraw/zinc/33/86/38/136338638.db2.gz JIHOBOBPSBLIOI-UHFFFAOYSA-N 1 1 218.322 0.138 20 30 BCEDMO C=C(C)CS(=O)(=O)N1CC[N@@H+](C)[C@@H](C)[C@@H]1C ZINC000335850526 136355264 /nfs/dbraw/zinc/35/52/64/136355264.db2.gz 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CC[N@H+]1CCCN(C(=O)[C@H](C)C#N)CC1 ZINC000307893767 346706605 /nfs/dbraw/zinc/70/66/05/346706605.db2.gz IDPYQDZALGLDHI-SNVBAGLBSA-N 1 1 209.293 0.700 20 30 BCEDMO N#CCSCCC[N@@H+]1C[C@H]2[C@H](CO)[C@H]2C1 ZINC000590005751 346762192 /nfs/dbraw/zinc/76/21/92/346762192.db2.gz KLZQMHSXZAKUHO-URLYPYJESA-N 1 1 226.345 0.803 20 30 BCEDMO C[C@@H](NC(=O)CCCC#N)[C@H]1C[N@H+](C)CCO1 ZINC000589708689 346731427 /nfs/dbraw/zinc/73/14/27/346731427.db2.gz FOPDCSIVNILRQK-GHMZBOCLSA-N 1 1 239.319 0.516 20 30 BCEDMO C[C@@H](NC(=O)CCCC#N)[C@H]1C[N@@H+](C)CCO1 ZINC000589708689 346731428 /nfs/dbraw/zinc/73/14/28/346731428.db2.gz FOPDCSIVNILRQK-GHMZBOCLSA-N 1 1 239.319 0.516 20 30 BCEDMO N#CCC1(C[N@@H+]2CCN3C(=O)CC[C@H]3C2)CC1 ZINC000168537139 346737679 /nfs/dbraw/zinc/73/76/79/346737679.db2.gz UGTWXPFACSPMPN-NSHDSACASA-N 1 1 233.315 0.987 20 30 BCEDMO N#CCC1(C[N@H+]2CCN3C(=O)CC[C@H]3C2)CC1 ZINC000168537139 346737682 /nfs/dbraw/zinc/73/76/82/346737682.db2.gz UGTWXPFACSPMPN-NSHDSACASA-N 1 1 233.315 0.987 20 30 BCEDMO COCC[N@@H+](C[C@H](C)CCC#N)[C@@H](C)C(N)=O ZINC000589820466 346738481 /nfs/dbraw/zinc/73/84/81/346738481.db2.gz QRXBAMVTHWTJPG-MNOVXSKESA-N 1 1 241.335 0.748 20 30 BCEDMO C[C@H](CCC#N)C[N@H+]1C[C@@H](O)C[C@H]1CO ZINC000589821971 346739455 /nfs/dbraw/zinc/73/94/55/346739455.db2.gz DZMOJLLHHAHVBB-VWYCJHECSA-N 1 1 212.293 0.354 20 30 BCEDMO N#CCCOCC[N@H+]1CC[C@@H](n2cncn2)C1 ZINC000590174954 346788064 /nfs/dbraw/zinc/78/80/64/346788064.db2.gz URYINNXGQAOULE-LLVKDONJSA-N 1 1 235.291 0.455 20 30 BCEDMO CC[C@@H](CC#N)N[C@@H]1CC[N@H+](CCOC)C1 ZINC000336744391 347142070 /nfs/dbraw/zinc/14/20/70/347142070.db2.gz UVGQNGCMVXFGMJ-NWDGAFQWSA-N 1 1 225.336 0.989 20 30 BCEDMO C#C[C@H](C)NC(=O)NCCC[N@H+](C)CCOC ZINC000186007226 347222781 /nfs/dbraw/zinc/22/27/81/347222781.db2.gz WDIXUTDGXOJYBP-NSHDSACASA-N 1 1 241.335 0.276 20 30 BCEDMO N#CCCOCC[N@@H+]1CCC[C@@H](CO)C1 ZINC000338900612 347265656 /nfs/dbraw/zinc/26/56/56/347265656.db2.gz ILRIPLREVPCZAD-LLVKDONJSA-N 1 1 212.293 0.621 20 30 BCEDMO C=CCNC(=O)NCC[N@H+]1CCCOCC1 ZINC000187816267 347265776 /nfs/dbraw/zinc/26/57/76/347265776.db2.gz REZNMOBAKYKCSR-UHFFFAOYSA-N 1 1 227.308 0.194 20 30 BCEDMO Cc1[nH+]cc2n1CC[C@H](C(=O)N1CC(C#N)C1)C2 ZINC000590484221 347370391 /nfs/dbraw/zinc/37/03/91/347370391.db2.gz ISOXAAMPEJPBFA-NSHDSACASA-N 1 1 244.298 0.736 20 30 BCEDMO C#CC[N@@H+]1C[C@H](OC)C[C@H]1CC(=O)OCC ZINC000364327066 347374333 /nfs/dbraw/zinc/37/43/33/347374333.db2.gz XKRQNYCIEVLUGS-WDEREUQCSA-N 1 1 225.288 0.662 20 30 BCEDMO C=C(C)[C@H](CO)[N@H+](C)CCC(=O)OCC ZINC000590690546 347491225 /nfs/dbraw/zinc/49/12/25/347491225.db2.gz AZXVGZBUDDGGEQ-JTQLQIEISA-N 1 1 215.293 0.808 20 30 BCEDMO C=C(C)[C@H](CO)[N@H+]1CCC[C@H](C(=O)OC)C1 ZINC000590691173 347491901 /nfs/dbraw/zinc/49/19/01/347491901.db2.gz WVDNARJFKIIEJP-QWRGUYRKSA-N 1 1 227.304 0.808 20 30 BCEDMO C=C(C)[C@@H](CO)[N@H+]1CCC[C@H](C(=O)OC)C1 ZINC000590691174 347492288 /nfs/dbraw/zinc/49/22/88/347492288.db2.gz WVDNARJFKIIEJP-WDEREUQCSA-N 1 1 227.304 0.808 20 30 BCEDMO CC[C@H]1C[N@H+](C)CCN1C(=O)CSCC#N ZINC000590523110 347467115 /nfs/dbraw/zinc/46/71/15/347467115.db2.gz RZRBWMKFVJOWFP-JTQLQIEISA-N 1 1 241.360 0.796 20 30 BCEDMO CC[C@H]1C[N@@H+](C)CCN1C(=O)CSCC#N ZINC000590523110 347467118 /nfs/dbraw/zinc/46/71/18/347467118.db2.gz RZRBWMKFVJOWFP-JTQLQIEISA-N 1 1 241.360 0.796 20 30 BCEDMO Cn1c(C#N)ccc1C(=O)N[C@H]1CCC[N@@H+](C)C1 ZINC000590632000 347481336 /nfs/dbraw/zinc/48/13/36/347481336.db2.gz PMOCSJKKQCWDBA-JTQLQIEISA-N 1 1 246.314 0.721 20 30 BCEDMO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@H](CCCO)C1 ZINC000590765953 347524664 /nfs/dbraw/zinc/52/46/64/347524664.db2.gz XVLMXXYWOOWMMB-WDEREUQCSA-N 1 1 227.304 0.808 20 30 BCEDMO C=C[C@H](C(=O)OC)[N@H+]1CC[C@H](CCCO)C1 ZINC000590765953 347524668 /nfs/dbraw/zinc/52/46/68/347524668.db2.gz XVLMXXYWOOWMMB-WDEREUQCSA-N 1 1 227.304 0.808 20 30 BCEDMO N#CC1(CNC(=O)N2CC[NH+](C3CC3)CC2)CC1 ZINC000580691231 365895505 /nfs/dbraw/zinc/89/55/05/365895505.db2.gz LDIKERHDWISLDI-UHFFFAOYSA-N 1 1 248.330 0.780 20 30 BCEDMO C=C[C@@H](O)C(=O)NC[C@H]1CC[N@@H+]1C(C)(C)C ZINC000617007715 347577297 /nfs/dbraw/zinc/57/72/97/347577297.db2.gz YXRGDFSODUGILU-NXEZZACHSA-N 1 1 226.320 0.522 20 30 BCEDMO CN(CCC#N)C[C@H](O)C[N@H+]1CCC1(C)C ZINC000591241771 347633082 /nfs/dbraw/zinc/63/30/82/347633082.db2.gz NDOLDISNOHZSMZ-NSHDSACASA-N 1 1 225.336 0.677 20 30 BCEDMO COCC#CC[N@H+]1CCC[C@@](C)(C(=O)OC)C1 ZINC000591055411 347611996 /nfs/dbraw/zinc/61/19/96/347611996.db2.gz XLMVTKWCTINSSG-CYBMUJFWSA-N 1 1 239.315 0.911 20 30 BCEDMO N#CC1(CN[C@@H]2CCC[C@@H]2[N@H+]2CC[C@@H](O)C2)CC1 ZINC000591663585 347683654 /nfs/dbraw/zinc/68/36/54/347683654.db2.gz CHDNXNHSFIDGAV-UPJWGTAASA-N 1 1 249.358 0.867 20 30 BCEDMO N#CC1(C[NH2+][C@@H]2CCC[C@@H]2N2CC[C@@H](O)C2)CC1 ZINC000591663585 347683658 /nfs/dbraw/zinc/68/36/58/347683658.db2.gz CHDNXNHSFIDGAV-UPJWGTAASA-N 1 1 249.358 0.867 20 30 BCEDMO CN(C)c1nc(N2CC[C@](O)(CC#N)C2)cc[nH+]1 ZINC000591977116 347723958 /nfs/dbraw/zinc/72/39/58/347723958.db2.gz SXNWKCOBDXGFSV-GFCCVEGCSA-N 1 1 247.302 0.397 20 30 BCEDMO CN(C)c1nc(N2CC[C@@](O)(CC#N)C2)cc[nH+]1 ZINC000591977117 347723964 /nfs/dbraw/zinc/72/39/64/347723964.db2.gz SXNWKCOBDXGFSV-LBPRGKRZSA-N 1 1 247.302 0.397 20 30 BCEDMO COC[C@](C)(CCO)[NH2+]Cc1ccncc1C#N ZINC000592071743 347728506 /nfs/dbraw/zinc/72/85/06/347728506.db2.gz PBKSPXGBAMMUNQ-ZDUSSCGKSA-N 1 1 249.314 0.830 20 30 BCEDMO C[C@]1(C(N)=O)CC[N@@H+](Cc2ccncc2C#N)C1 ZINC000592120919 347736448 /nfs/dbraw/zinc/73/64/48/347736448.db2.gz KDEZAKXTOJFPHN-ZDUSSCGKSA-N 1 1 244.298 0.651 20 30 BCEDMO C[C@@H]1[C@H](O)CC[N@@H+]1Cc1ccncc1C#N ZINC000592124596 347738502 /nfs/dbraw/zinc/73/85/02/347738502.db2.gz FGSRAKUCRPSVNF-BXKDBHETSA-N 1 1 217.272 0.908 20 30 BCEDMO C[C@@H]1[C@H](O)CC[N@H+]1Cc1ccncc1C#N ZINC000592124596 347738504 /nfs/dbraw/zinc/73/85/04/347738504.db2.gz FGSRAKUCRPSVNF-BXKDBHETSA-N 1 1 217.272 0.908 20 30 BCEDMO COc1cccc(C[N@@H+]2CC[C@](O)(CC#N)C2)n1 ZINC000592149959 347741017 /nfs/dbraw/zinc/74/10/17/347741017.db2.gz AFFDRYHONMUWMK-CYBMUJFWSA-N 1 1 247.298 0.941 20 30 BCEDMO COc1cccc(C[N@H+]2CC[C@](O)(CC#N)C2)n1 ZINC000592149959 347741019 /nfs/dbraw/zinc/74/10/19/347741019.db2.gz AFFDRYHONMUWMK-CYBMUJFWSA-N 1 1 247.298 0.941 20 30 BCEDMO Cn1cc(CC[N@H+]2CC[C@](O)(CC#N)C2)cn1 ZINC000592150739 347741916 /nfs/dbraw/zinc/74/19/16/347741916.db2.gz IFNPTYKAPCPKRI-GFCCVEGCSA-N 1 1 234.303 0.313 20 30 BCEDMO N#CC[C@@]1(O)CC[N@@H+](CC2(O)CCCC2)C1 ZINC000592151803 347743195 /nfs/dbraw/zinc/74/31/95/347743195.db2.gz RJCWEFVMUWWNDT-GFCCVEGCSA-N 1 1 224.304 0.642 20 30 BCEDMO N#CC[C@]1(O)CC[N@H+](Cc2ccncc2)C1 ZINC000592151926 347743265 /nfs/dbraw/zinc/74/32/65/347743265.db2.gz SGSNRDBPBLZTCJ-LBPRGKRZSA-N 1 1 217.272 0.932 20 30 BCEDMO N#CC[C@]1(O)CC[N@@H+](Cc2ccncc2)C1 ZINC000592151926 347743270 /nfs/dbraw/zinc/74/32/70/347743270.db2.gz SGSNRDBPBLZTCJ-LBPRGKRZSA-N 1 1 217.272 0.932 20 30 BCEDMO N#CC[C@@]1(O)CC[N@@H+](CC[C@H]2CCOC2)C1 ZINC000592152844 347743548 /nfs/dbraw/zinc/74/35/48/347743548.db2.gz FORRRWFHUWMLED-NWDGAFQWSA-N 1 1 224.304 0.763 20 30 BCEDMO CCOCC[C@@H](O)C[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592152793 347743850 /nfs/dbraw/zinc/74/38/50/347743850.db2.gz DEGIXQPUZCZVIA-VXGBXAGGSA-N 1 1 242.319 0.124 20 30 BCEDMO CCC[C@H](O)C[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592154136 347744185 /nfs/dbraw/zinc/74/41/85/347744185.db2.gz PPHMCTFSMCNVKK-QWRGUYRKSA-N 1 1 212.293 0.498 20 30 BCEDMO CCC[C@@H](O)C[N@H+]1CC[C@@](O)(CC#N)C1 ZINC000592154135 347744771 /nfs/dbraw/zinc/74/47/71/347744771.db2.gz PPHMCTFSMCNVKK-MNOVXSKESA-N 1 1 212.293 0.498 20 30 BCEDMO C=CCN1CC[C@H]([N@@H+]2CC[C@](O)(CC#N)C2)C1=O ZINC000592154931 347745102 /nfs/dbraw/zinc/74/51/02/347745102.db2.gz WPHBPZVFZDMVAS-WCQYABFASA-N 1 1 249.314 0.124 20 30 BCEDMO C=CCN1CC[C@H]([N@H+]2CC[C@](O)(CC#N)C2)C1=O ZINC000592154931 347745105 /nfs/dbraw/zinc/74/51/05/347745105.db2.gz WPHBPZVFZDMVAS-WCQYABFASA-N 1 1 249.314 0.124 20 30 BCEDMO C=CCN1CC[C@@H]([N@@H+]2CC[C@](O)(CC#N)C2)C1=O ZINC000592154930 347745140 /nfs/dbraw/zinc/74/51/40/347745140.db2.gz WPHBPZVFZDMVAS-DGCLKSJQSA-N 1 1 249.314 0.124 20 30 BCEDMO C=CCN1CC[C@@H]([N@H+]2CC[C@](O)(CC#N)C2)C1=O ZINC000592154930 347745144 /nfs/dbraw/zinc/74/51/44/347745144.db2.gz WPHBPZVFZDMVAS-DGCLKSJQSA-N 1 1 249.314 0.124 20 30 BCEDMO COC(=O)[C@@H]1C[C@H](O)C[N@@H+](CCCCC#N)C1 ZINC000592196996 347749882 /nfs/dbraw/zinc/74/98/82/347749882.db2.gz DKOUNOIPFZBTOY-MNOVXSKESA-N 1 1 240.303 0.536 20 30 BCEDMO C=CCOCC[N@@H+]1C[C@H](O)C[C@H](C(=O)OC)C1 ZINC000592194626 347750226 /nfs/dbraw/zinc/75/02/26/347750226.db2.gz PPVHBBATDOQURZ-WDEREUQCSA-N 1 1 243.303 0.045 20 30 BCEDMO C=C(C)C[N@@H+]1C[C@@H](O)C[C@H](C(=O)OC)C1 ZINC000592195627 347750232 /nfs/dbraw/zinc/75/02/32/347750232.db2.gz IBHUQJGGBVDCBC-UWVGGRQHSA-N 1 1 213.277 0.418 20 30 BCEDMO CC#CCC[N@@H+]1C[C@H](O)C[C@@H](C(=O)OC)C1 ZINC000592209171 347757355 /nfs/dbraw/zinc/75/73/55/347757355.db2.gz VODZHPHKOIGAMT-GHMZBOCLSA-N 1 1 225.288 0.256 20 30 BCEDMO C=CCC[N@H+]1C[C@H](C(=O)OC)C[C@H](O)C1 ZINC000592207365 347757372 /nfs/dbraw/zinc/75/73/72/347757372.db2.gz OUYLYEODLMVOSQ-ZJUUUORDSA-N 1 1 213.277 0.418 20 30 BCEDMO CC#CCC[N@H+]1C[C@H](C(=O)OC)C[C@H](O)C1 ZINC000592209172 347757530 /nfs/dbraw/zinc/75/75/30/347757530.db2.gz VODZHPHKOIGAMT-MNOVXSKESA-N 1 1 225.288 0.256 20 30 BCEDMO C[C@@H](CC#N)NC(=O)[C@@H]1CC[N@@H+](C)[C@@H]1C ZINC000592755707 347814759 /nfs/dbraw/zinc/81/47/59/347814759.db2.gz XYBAVMPOASDIEB-IVZWLZJFSA-N 1 1 209.293 0.745 20 30 BCEDMO COCCN(CC#N)C(=O)[C@@H]1CC[N@@H+](C)[C@@H]1C ZINC000592804706 347818553 /nfs/dbraw/zinc/81/85/53/347818553.db2.gz KNBUYAFAVVHZLL-GHMZBOCLSA-N 1 1 239.319 0.325 20 30 BCEDMO C=CCCC(=O)N1CC[NH+](CCO)CC1 ZINC000054400387 347819766 /nfs/dbraw/zinc/81/97/66/347819766.db2.gz HBKALMOIERGBGR-UHFFFAOYSA-N 1 1 212.293 0.089 20 30 BCEDMO C=CCC[C@H](O)C[N@H+]1C[C@@H]2C[C@H]1C[S@@]2=O ZINC000593098612 347856194 /nfs/dbraw/zinc/85/61/94/347856194.db2.gz YEJMMSKXAWPJIR-VEABSNGSSA-N 1 1 229.345 0.519 20 30 BCEDMO CC[C@H](C#N)C(=O)NCCC[N@@H+](C)CCOC ZINC000593410253 347893122 /nfs/dbraw/zinc/89/31/22/347893122.db2.gz MWXSOMOGUWWPNX-LLVKDONJSA-N 1 1 241.335 0.621 20 30 BCEDMO CC[C@H](C#N)C(=O)N1CC[C@H]2C[N@@H+](C)C[C@@H]21 ZINC000593721616 347936927 /nfs/dbraw/zinc/93/69/27/347936927.db2.gz QYQMBANCHOZVLO-VWYCJHECSA-N 1 1 221.304 0.699 20 30 BCEDMO CC[C@@H](C#N)C(=O)NCC[N@H+]1CC[C@H](C)C1 ZINC000593499464 347906691 /nfs/dbraw/zinc/90/66/91/347906691.db2.gz SFOGGTCMQFLWPG-QWRGUYRKSA-N 1 1 223.320 0.994 20 30 BCEDMO CC[C@H](C#N)C(=O)NCC[N@H+]1CC[C@@H](C)C1 ZINC000593499462 347906727 /nfs/dbraw/zinc/90/67/27/347906727.db2.gz SFOGGTCMQFLWPG-GHMZBOCLSA-N 1 1 223.320 0.994 20 30 BCEDMO COCC[N@@H+]1CCN(C(=O)CC#N)C(C)(C)C1 ZINC000593874423 347961872 /nfs/dbraw/zinc/96/18/72/347961872.db2.gz CXSYURKROXHPJQ-UHFFFAOYSA-N 1 1 239.319 0.469 20 30 BCEDMO COCC[N@H+]1CCN(C(=O)CC#N)C(C)(C)C1 ZINC000593874423 347961874 /nfs/dbraw/zinc/96/18/74/347961874.db2.gz CXSYURKROXHPJQ-UHFFFAOYSA-N 1 1 239.319 0.469 20 30 BCEDMO C#C[C@H](C)N(C)CC(O)C[N@@H+](C)[C@@H](C)C#C 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386060400 /nfs/dbraw/zinc/06/04/00/386060400.db2.gz XWPCWNJWZHVJHH-UHFFFAOYSA-N 1 1 233.311 0.979 20 30 BCEDMO COCC[N@H+](CC#Cc1ccccc1)CCO ZINC000164587207 386060406 /nfs/dbraw/zinc/06/04/06/386060406.db2.gz XWPCWNJWZHVJHH-UHFFFAOYSA-N 1 1 233.311 0.979 20 30 BCEDMO C=CCC[C@H](CO)NC(=O)[C@H]1C[N@H+](C)C[C@H]1C ZINC000456762560 386092324 /nfs/dbraw/zinc/09/23/24/386092324.db2.gz GAGHUIULDWTDEC-UTUOFQBUSA-N 1 1 240.347 0.627 20 30 BCEDMO CC[N@H+]1CCC[C@H](CNC(=O)[C@@H](C)C#N)C1 ZINC000347031202 386223514 /nfs/dbraw/zinc/22/35/14/386223514.db2.gz DYDARVURFJWKGE-WDEREUQCSA-N 1 1 223.320 0.994 20 30 BCEDMO C[C@H]1C(=O)N(C)CC[N@H+]1CCCSCC#N ZINC000187044888 386251250 /nfs/dbraw/zinc/25/12/50/386251250.db2.gz PUAVMUABPBULRQ-JTQLQIEISA-N 1 1 241.360 0.796 20 30 BCEDMO C[C@H]1C(=O)N(C)CC[N@@H+]1CCCSCC#N ZINC000187044888 386251252 /nfs/dbraw/zinc/25/12/52/386251252.db2.gz PUAVMUABPBULRQ-JTQLQIEISA-N 1 1 241.360 0.796 20 30 BCEDMO C[C@H]1C[N@@H+](C)C[C@H]1C(=O)N[C@@H]1CC[C@H](C#N)C1 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533172467 /nfs/dbraw/zinc/17/24/67/533172467.db2.gz WSDFKBVBYSMZRV-UHFFFAOYSA-N 1 1 232.287 0.652 20 30 BCEDMO C#CCNC(=O)NC1C[C@H]2CCC[C@@H](C1)[N@@H+]2C ZINC000173968873 533171623 /nfs/dbraw/zinc/17/16/23/533171623.db2.gz OICCTFGDEFTLLE-YOGCLGLASA-N 1 1 235.331 0.934 20 30 BCEDMO CC[N@H+]1CCC[C@H](NC(=O)NCCC#N)C1 ZINC000408367525 386411919 /nfs/dbraw/zinc/41/19/19/386411919.db2.gz WYIUMXNBAXNVDK-JTQLQIEISA-N 1 1 224.308 0.684 20 30 BCEDMO C=CCN1CC[C@@H]([N@H+](CCO)[C@H](C)CC)C1=O ZINC000347476539 386435660 /nfs/dbraw/zinc/43/56/60/386435660.db2.gz OMVMBOCUVUBJEY-VXGBXAGGSA-N 1 1 240.347 0.866 20 30 BCEDMO C#CC[N@@H+](C)[C@@H](C)C(=O)NC1CCCC1 ZINC000192235195 386487149 /nfs/dbraw/zinc/48/71/49/386487149.db2.gz HASKPMHCKKVUFQ-JTQLQIEISA-N 1 1 208.305 0.999 20 30 BCEDMO C#CC[N@H+](C)[C@@H](C)C(=O)NC1CCCC1 ZINC000192235195 386487155 /nfs/dbraw/zinc/48/71/55/386487155.db2.gz HASKPMHCKKVUFQ-JTQLQIEISA-N 1 1 208.305 0.999 20 30 BCEDMO C=CC[NH+](CC=C)CC(=O)NC[C@H]1CCCO1 ZINC000046438317 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386970716 /nfs/dbraw/zinc/97/07/16/386970716.db2.gz JGCRSIRDEYDOIY-SNVBAGLBSA-N 1 1 221.304 0.891 20 30 BCEDMO N#CCc1ccc(C[N@H+]2C[C@H](O)[C@@H](CO)C2)cc1 ZINC000398980949 387031891 /nfs/dbraw/zinc/03/18/91/387031891.db2.gz FYQAHLWRPVYBNN-KGLIPLIRSA-N 1 1 246.310 0.538 20 30 BCEDMO N#CCc1ccc(C[N@H+]2C[C@H](O)[C@H](CO)C2)cc1 ZINC000398980948 387032122 /nfs/dbraw/zinc/03/21/22/387032122.db2.gz FYQAHLWRPVYBNN-KBPBESRZSA-N 1 1 246.310 0.538 20 30 BCEDMO C[C@H](CCC#N)[N@@H+](C)CCNC(=O)N(C)C ZINC000571885566 387193886 /nfs/dbraw/zinc/19/38/86/387193886.db2.gz RPUAZZHETQDZND-SNVBAGLBSA-N 1 1 226.324 0.882 20 30 BCEDMO N#CCC(=O)N1CCC[N@H+]2CCC[C@@H]2C1 ZINC000062942953 387187755 /nfs/dbraw/zinc/18/77/55/387187755.db2.gz GXYDBSCLFZDLBC-SNVBAGLBSA-N 1 1 207.277 0.597 20 30 BCEDMO CC(C)(C)N1C[C@H]([NH2+]CCC#N)CC1=O ZINC000571994847 387217688 /nfs/dbraw/zinc/21/76/88/387217688.db2.gz ZGCUMUNJRGCUAZ-SECBINFHSA-N 1 1 209.293 0.889 20 30 BCEDMO C=CCn1nnnc1SC[C@H]1CC[N@H+](C)C1 ZINC000187681711 387225049 /nfs/dbraw/zinc/22/50/49/387225049.db2.gz JUUOIRAEDGZTHH-VIFPVBQESA-N 1 1 239.348 0.903 20 30 BCEDMO N#Cc1cccc(C[N@H+]2[C@@H](CO)CC[C@H]2CO)c1 ZINC000347284638 387274476 /nfs/dbraw/zinc/27/44/76/387274476.db2.gz ZFHHDLOQFGPOHI-OKILXGFUSA-N 1 1 246.310 0.876 20 30 BCEDMO C[C@@H](C#N)CNC(=O)N1CC[NH+](C)CC1 ZINC000336507192 387331747 /nfs/dbraw/zinc/33/17/47/387331747.db2.gz QJMUVERYAZOSIB-VIFPVBQESA-N 1 1 210.281 0.103 20 30 BCEDMO C#CCSCCNC(=O)N1CC[NH+](C)CC1 ZINC000265809127 387400327 /nfs/dbraw/zinc/40/03/27/387400327.db2.gz LDUPCJPBIBEYRW-UHFFFAOYSA-N 1 1 241.360 0.310 20 30 BCEDMO C=C(C)CC[N@@H+]1CCC[C@H](O)[C@H]1C(=O)OC ZINC000275679323 387512686 /nfs/dbraw/zinc/51/26/86/387512686.db2.gz ZSLJWEHLJTVNNC-QWRGUYRKSA-N 1 1 227.304 0.951 20 30 BCEDMO COC[C@@](C)(C#N)NC(=O)[C@@H](C)[NH+]1CC(C)C1 ZINC000516191632 387472193 /nfs/dbraw/zinc/47/21/93/387472193.db2.gz IISAAHTUEPYBQC-ZYHUDNBSSA-N 1 1 239.319 0.371 20 30 BCEDMO C=C(C)CC[N@H+](C)CC(=O)N1CCOCC1 ZINC000274741675 387489420 /nfs/dbraw/zinc/48/94/20/387489420.db2.gz FKHUDLSZMAXXLO-UHFFFAOYSA-N 1 1 226.320 0.743 20 30 BCEDMO C=C[C@](C)(O)CC(=O)N(C)C[C@H]1CCC[N@H+]1C ZINC000422041658 387546995 /nfs/dbraw/zinc/54/69/95/387546995.db2.gz URCZXPZIPHZHGH-YPMHNXCESA-N 1 1 240.347 0.866 20 30 BCEDMO C=C[C@](C)(O)CC(=O)NC[C@H]1CC[N@H+](C)C1 ZINC000278964452 387558547 /nfs/dbraw/zinc/55/85/47/387558547.db2.gz WZNOZPFMUUNTHX-PWSUYJOCSA-N 1 1 226.320 0.381 20 30 BCEDMO N#CCCC1CC[NH+](CC(=O)NCC#N)CC1 ZINC000399730351 387569775 /nfs/dbraw/zinc/56/97/75/387569775.db2.gz IFAXUUWJFGBRNU-UHFFFAOYSA-N 1 1 234.303 0.642 20 30 BCEDMO CCN(C[C@H](C)C#N)C(=O)C[N@@H+](C)CCCO ZINC000440948311 387717181 /nfs/dbraw/zinc/71/71/81/387717181.db2.gz LTQOIYAFDFMJFG-LLVKDONJSA-N 1 1 241.335 0.309 20 30 BCEDMO C=CCCC[N@@H+]1CCN(CCO)C[C@H]1C ZINC000452111095 387739891 /nfs/dbraw/zinc/73/98/91/387739891.db2.gz BDHDSCWHKXBQKG-GFCCVEGCSA-N 1 1 212.337 0.951 20 30 BCEDMO C#CC[N@@H+](C)CCCNC(=O)[C@H]1CCSC1 ZINC000328048539 387761850 /nfs/dbraw/zinc/76/18/50/387761850.db2.gz YTSQFBHJIQKSBG-NSHDSACASA-N 1 1 240.372 0.811 20 30 BCEDMO N#CCNC(=O)C[N@@H+]1CC[C@@H](O)C12CCCC2 ZINC000433009536 387849717 /nfs/dbraw/zinc/84/97/17/387849717.db2.gz HVTQSPLQUUHHTF-SNVBAGLBSA-N 1 1 237.303 0.006 20 30 BCEDMO C#CC[N@H+](C)CCCNC(=O)[C@H](C)C#N ZINC000328105448 387874007 /nfs/dbraw/zinc/87/40/07/387874007.db2.gz MKQSRUBZIOLOJM-SNVBAGLBSA-N 1 1 207.277 0.217 20 30 BCEDMO C#CC[N@H+](C)CCCNC[C@@H](O)C(F)(F)F ZINC000328104924 387872746 /nfs/dbraw/zinc/87/27/46/387872746.db2.gz MGQPFHXPELILOW-SECBINFHSA-N 1 1 238.253 0.454 20 30 BCEDMO C#CC[N@@H+](C)CCCNC[C@@H](O)C(F)(F)F ZINC000328104924 387872751 /nfs/dbraw/zinc/87/27/51/387872751.db2.gz MGQPFHXPELILOW-SECBINFHSA-N 1 1 238.253 0.454 20 30 BCEDMO C#CC[N@@H+](C)CCCNC(=O)C(C)(F)F ZINC000393228784 387878060 /nfs/dbraw/zinc/87/80/60/387878060.db2.gz FWNRTJFWBNLNRY-UHFFFAOYSA-N 1 1 218.247 0.713 20 30 BCEDMO C=C[C@@H]1OCC[C@H]1NC(=O)[C@@H]1CCC[N@@H+]1C ZINC000452922657 387939685 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ZINC000447272784 388059873 /nfs/dbraw/zinc/05/98/73/388059873.db2.gz XUXONFMCUBNDJR-NWDGAFQWSA-N 1 1 231.336 0.907 20 30 BCEDMO CC[NH+]1CCN(C(=O)C2(C#N)CCC2)CC1 ZINC000083795455 388062267 /nfs/dbraw/zinc/06/22/67/388062267.db2.gz UEJISPQMBTZTPK-UHFFFAOYSA-N 1 1 221.304 0.844 20 30 BCEDMO C=CC[N@@H+]1C[C@H](CO)C[C@@H](OCCOC)C1 ZINC000447379709 388067923 /nfs/dbraw/zinc/06/79/23/388067923.db2.gz CHNWSBNSAVNSPZ-VXGBXAGGSA-N 1 1 229.320 0.518 20 30 BCEDMO CC#CC[N@H+](CCC(F)(F)F)C[C@H](O)CO ZINC000084867556 388081198 /nfs/dbraw/zinc/08/11/98/388081198.db2.gz HUFGTZRXTKDOMS-VIFPVBQESA-N 1 1 239.237 0.617 20 30 BCEDMO CC#CC[N@@H+](CCC(F)(F)F)C[C@H](O)CO ZINC000084867556 388081200 /nfs/dbraw/zinc/08/12/00/388081200.db2.gz HUFGTZRXTKDOMS-VIFPVBQESA-N 1 1 239.237 0.617 20 30 BCEDMO N#CCC[C@H](C#N)C[NH2+][C@@H](CO)[C@H]1CCCO1 ZINC000447911873 388102367 /nfs/dbraw/zinc/10/23/67/388102367.db2.gz ISRYOLFRSQGMMI-GRYCIOLGSA-N 1 1 237.303 0.559 20 30 BCEDMO C#CC[N@@H+](CC)[C@H](C)C(=O)NC1(C#N)CCC1 ZINC000490739407 388251437 /nfs/dbraw/zinc/25/14/37/388251437.db2.gz IDSZETOIBAMGPV-LLVKDONJSA-N 1 1 233.315 0.892 20 30 BCEDMO C#CC[N@H+](CC)[C@H](C)C(=O)NC1(C#N)CCC1 ZINC000490739407 388251439 /nfs/dbraw/zinc/25/14/39/388251439.db2.gz IDSZETOIBAMGPV-LLVKDONJSA-N 1 1 233.315 0.892 20 30 BCEDMO C#CCNC(=O)[C@@H](C)[N@H+](C)Cc1cccc(O)c1 ZINC000490741613 388252031 /nfs/dbraw/zinc/25/20/31/388252031.db2.gz UBLVLPYTQDDRDJ-LLVKDONJSA-N 1 1 246.310 0.962 20 30 BCEDMO C#CCNC(=O)[C@@H](C)[N@@H+](C)Cc1cccc(O)c1 ZINC000490741613 388252032 /nfs/dbraw/zinc/25/20/32/388252032.db2.gz UBLVLPYTQDDRDJ-LLVKDONJSA-N 1 1 246.310 0.962 20 30 BCEDMO C#CC[N@@H+](CC)CC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000490780880 388254223 /nfs/dbraw/zinc/25/42/23/388254223.db2.gz SIZBAGWLSREFLT-VXGBXAGGSA-N 1 1 238.331 0.577 20 30 BCEDMO C#CC[N@H+](CC)CC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000490780880 388254225 /nfs/dbraw/zinc/25/42/25/388254225.db2.gz SIZBAGWLSREFLT-VXGBXAGGSA-N 1 1 238.331 0.577 20 30 BCEDMO C#C[C@@H](C)[N@H+](C)[C@@H]1CCN(CC=C)C1=O ZINC000490819119 388255863 /nfs/dbraw/zinc/25/58/63/388255863.db2.gz GBKTWSOACAEYOS-GHMZBOCLSA-N 1 1 206.289 0.727 20 30 BCEDMO C#C[C@@H](C)[N@@H+](C)[C@@H]1CCN(CC=C)C1=O ZINC000490819119 388255865 /nfs/dbraw/zinc/25/58/65/388255865.db2.gz GBKTWSOACAEYOS-GHMZBOCLSA-N 1 1 206.289 0.727 20 30 BCEDMO C=C(C)C[NH2+]Cc1ccc(S(N)(=O)=O)o1 ZINC000167481007 388256223 /nfs/dbraw/zinc/25/62/23/388256223.db2.gz KNXMLODCCOKCNP-UHFFFAOYSA-N 1 1 230.289 0.593 20 30 BCEDMO C#CCNC(=O)N(C)[C@@H]1CC[N@H+](CC)C[C@@H]1C ZINC000490852052 388256685 /nfs/dbraw/zinc/25/66/85/388256685.db2.gz KNTQVQFRBKSNLS-NWDGAFQWSA-N 1 1 237.347 0.991 20 30 BCEDMO C=CCNC(=O)NC(=O)C[N@H+](C)[C@H]1CC1(C)C ZINC000489459433 388215864 /nfs/dbraw/zinc/21/58/64/388215864.db2.gz SZXJIUAZMDYWJK-VIFPVBQESA-N 1 1 239.319 0.729 20 30 BCEDMO C=CCC[C@@H](CO)NC(=O)[C@H]1CCC[N@@H+]1C ZINC000456762700 388219050 /nfs/dbraw/zinc/21/90/50/388219050.db2.gz CICRFORVBQAHFN-WDEREUQCSA-N 1 1 226.320 0.524 20 30 BCEDMO C=CCC[C@@H](CO)NC(=O)C[N@H+](CC)C1CC1 ZINC000456778478 388221505 /nfs/dbraw/zinc/22/15/05/388221505.db2.gz OKXVMEBLSDHLJT-NSHDSACASA-N 1 1 240.347 0.914 20 30 BCEDMO C=C(CC)CNC(=O)[C@@H]1C[N@H+](CC)CCO1 ZINC000456810461 388223196 /nfs/dbraw/zinc/22/31/96/388223196.db2.gz FYUSUEYBIMUHIE-NSHDSACASA-N 1 1 226.320 0.790 20 30 BCEDMO C=C(CC)CNC(=O)[C@@H]1C[N@@H+](CC)CCO1 ZINC000456810461 388223198 /nfs/dbraw/zinc/22/31/98/388223198.db2.gz FYUSUEYBIMUHIE-NSHDSACASA-N 1 1 226.320 0.790 20 30 BCEDMO C=C(CC)CNC(=O)[C@@H]1C[N@H+]2CCN1CCC2 ZINC000456811392 388223541 /nfs/dbraw/zinc/22/35/41/388223541.db2.gz JBOSEDROQVSBPM-LBPRGKRZSA-N 1 1 237.347 0.459 20 30 BCEDMO C=CCNC(=O)C[N@@H+](CCOC)[C@@H]1CCOC1 ZINC000490072450 388233369 /nfs/dbraw/zinc/23/33/69/388233369.db2.gz MXYAFJJTRSGCMI-LLVKDONJSA-N 1 1 242.319 0.026 20 30 BCEDMO C=CCNC(=O)C[N@H+](CCOC)[C@@H]1CCOC1 ZINC000490072450 388233370 /nfs/dbraw/zinc/23/33/70/388233370.db2.gz MXYAFJJTRSGCMI-LLVKDONJSA-N 1 1 242.319 0.026 20 30 BCEDMO C#CCN(CC)C(=O)NCCn1cc[nH+]c1C ZINC000490594535 388241297 /nfs/dbraw/zinc/24/12/97/388241297.db2.gz REVQTEKUUYJQCR-UHFFFAOYSA-N 1 1 234.303 0.856 20 30 BCEDMO C#CC[N@@H+](CC)CCN1CCOC[C@@H]1C ZINC000490655537 388246040 /nfs/dbraw/zinc/24/60/40/388246040.db2.gz AVIAXHHLIHTBLM-LBPRGKRZSA-N 1 1 210.321 0.662 20 30 BCEDMO C#CCN(CC)C(=O)N[C@H]1CC[N@H+](C2CC2)C1 ZINC000490650032 388246139 /nfs/dbraw/zinc/24/61/39/388246139.db2.gz JPVCVQFDKPXNPC-NSHDSACASA-N 1 1 235.331 0.888 20 30 BCEDMO C#CC[N@@H+](CC#CC)C[C@@H](O)COC(C)C ZINC000490687952 388247394 /nfs/dbraw/zinc/24/73/94/388247394.db2.gz GBDDBCPXLSGDGG-CYBMUJFWSA-N 1 1 223.316 0.731 20 30 BCEDMO C#CC[N@H+](CC#CC)C[C@@H](O)COC(C)C ZINC000490687952 388247395 /nfs/dbraw/zinc/24/73/95/388247395.db2.gz GBDDBCPXLSGDGG-CYBMUJFWSA-N 1 1 223.316 0.731 20 30 BCEDMO C#CC[N@H+](C)CCCNC(=O)CO[C@H](C)CC ZINC000491267794 388281405 /nfs/dbraw/zinc/28/14/05/388281405.db2.gz VJDPTGLHFJYSIW-GFCCVEGCSA-N 1 1 240.347 0.873 20 30 BCEDMO C#C[C@@H](CC)NC(=O)NCC[N@@H+](C)C1CC1 ZINC000491278506 388281911 /nfs/dbraw/zinc/28/19/11/388281911.db2.gz UBUQOBCFNRHDNW-JTQLQIEISA-N 1 1 223.320 0.792 20 30 BCEDMO C#C[C@@H]1COCCN1C(=O)Cn1cc[nH+]c1C ZINC000491297719 388283753 /nfs/dbraw/zinc/28/37/53/388283753.db2.gz RVCGLSYGROFPQA-LLVKDONJSA-N 1 1 233.271 0.052 20 30 BCEDMO C#C[C@H]1COCCN1C(=O)Cn1cc[nH+]c1C ZINC000491297720 388283891 /nfs/dbraw/zinc/28/38/91/388283891.db2.gz RVCGLSYGROFPQA-NSHDSACASA-N 1 1 233.271 0.052 20 30 BCEDMO C#CCN(C)C(=O)[C@@H](C)[NH+]1CCSCC1 ZINC000491315899 388284768 /nfs/dbraw/zinc/28/47/68/388284768.db2.gz QNMJCEGVWIAKMH-SNVBAGLBSA-N 1 1 226.345 0.515 20 30 BCEDMO C#C[C@@H](C)[N@H+](C)CC(=O)N(C)Cc1cnn(C)c1 ZINC000491327474 388285952 /nfs/dbraw/zinc/28/59/52/388285952.db2.gz VQUOYHLRRLLTEC-LLVKDONJSA-N 1 1 248.330 0.332 20 30 BCEDMO C#C[C@@H](C)[N@@H+](C)CC(=O)N(C)Cc1cnn(C)c1 ZINC000491327474 388285953 /nfs/dbraw/zinc/28/59/53/388285953.db2.gz VQUOYHLRRLLTEC-LLVKDONJSA-N 1 1 248.330 0.332 20 30 BCEDMO 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20 30 BCEDMO C#C[C@@H](C)N(C)C(=O)C[NH+]1CC(C)(C)C1 ZINC000491419333 388293545 /nfs/dbraw/zinc/29/35/45/388293545.db2.gz UKFJKAWBJNOEDV-SNVBAGLBSA-N 1 1 208.305 0.808 20 30 BCEDMO C#CCN1C(=O)C[C@H]([N@@H+]2CC(C)=C[C@H](C)C2)C1=O ZINC000491427318 388293684 /nfs/dbraw/zinc/29/36/84/388293684.db2.gz KHDOGVWVUMGORO-JQWIXIFHSA-N 1 1 246.310 0.645 20 30 BCEDMO C#CCNC(=O)N1CC[N@H+](C2CC2)C[C@H](C)C1 ZINC000491427675 388293912 /nfs/dbraw/zinc/29/39/12/388293912.db2.gz LLTFXFAQROKIDF-NSHDSACASA-N 1 1 235.331 0.745 20 30 BCEDMO C#C[C@@H](CCC)NC(=O)NCC(F)(F)C[NH3+] ZINC000491438979 388294853 /nfs/dbraw/zinc/29/48/53/388294853.db2.gz HHJLHAFINYSYOK-QMMMGPOBSA-N 1 1 233.262 0.682 20 30 BCEDMO C#CC[N@@H+](C)CCCNC(=O)[C@](C)(O)C1CC1 ZINC000491463189 388296003 /nfs/dbraw/zinc/29/60/03/388296003.db2.gz MBDBKEWPVWZAFL-CYBMUJFWSA-N 1 1 238.331 0.219 20 30 BCEDMO C[N@@H+](CC(=O)NCC#N)[C@H](CO)CC(C)(C)C ZINC000451785837 388295994 /nfs/dbraw/zinc/29/59/94/388295994.db2.gz VTZPWZGKPPUZMS-JTQLQIEISA-N 1 1 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223.320 0.649 20 30 BCEDMO C#C[C@H](C)NC(=O)NCC[N@H+]1CC[C@H](C)C1 ZINC000895678169 583704783 /nfs/dbraw/zinc/70/47/83/583704783.db2.gz BXTPEOJXGGKHSD-QWRGUYRKSA-N 1 1 223.320 0.649 20 30 BCEDMO C[N@H+]1CC[C@H]1CNc1ccc(C#N)c(N)n1 ZINC000895769067 583724010 /nfs/dbraw/zinc/72/40/10/583724010.db2.gz MRSYOXNFLGMOPG-VIFPVBQESA-N 1 1 217.276 0.651 20 30 BCEDMO N#CC1CCC([NH2+][C@H]2CCOC2=O)CC1 ZINC000895808551 583729698 /nfs/dbraw/zinc/72/96/98/583729698.db2.gz JYPMLZHMCXGDJE-RTBKNWGFSA-N 1 1 208.261 0.974 20 30 BCEDMO C#CCSCC(=O)NC[C@@H]1CC[N@H+](CC)C1 ZINC000895821148 583734805 /nfs/dbraw/zinc/73/48/05/583734805.db2.gz RLDGCSJWYPREQU-NSHDSACASA-N 1 1 240.372 0.811 20 30 BCEDMO CCN1CCC[C@@H]1CNC(=[NH2+])N(C)C1CC1 ZINC000115958383 588938520 /nfs/dbraw/zinc/93/85/20/588938520.db2.gz AESRYGUULMBZGL-LLVKDONJSA-N 1 1 224.352 0.880 20 30 BCEDMO N#C[C@@]1(C(=O)NCC[NH+]2CCC2)CCCOC1 ZINC000866906762 583862236 /nfs/dbraw/zinc/86/22/36/583862236.db2.gz OMTITVLXLCWDIC-LBPRGKRZSA-N 1 1 237.303 0.129 20 30 BCEDMO C=CCONC(=O)N1CC[NH2+]C[C@](C)(F)C1 ZINC000841913043 583903426 /nfs/dbraw/zinc/90/34/26/583903426.db2.gz GNDGHYISEWAYJZ-JTQLQIEISA-N 1 1 231.271 0.447 20 30 BCEDMO C#CCSCC(=O)N1CC[N@@H+](C)[C@@H](C)[C@H]1C ZINC000897297533 583911473 /nfs/dbraw/zinc/91/14/73/583911473.db2.gz IQRWMYNCKPRUFW-WDEREUQCSA-N 1 1 240.372 0.904 20 30 BCEDMO C#CCSCC(=O)N1CC[N@H+](C)[C@@H](C)[C@H]1C ZINC000897297533 583911475 /nfs/dbraw/zinc/91/14/75/583911475.db2.gz IQRWMYNCKPRUFW-WDEREUQCSA-N 1 1 240.372 0.904 20 30 BCEDMO C#Cc1ccc(C(=O)NCC[N@H+](C)C2CC2)cn1 ZINC000728861072 583929048 /nfs/dbraw/zinc/92/90/48/583929048.db2.gz KENUTKBMCIICDP-UHFFFAOYSA-N 1 1 243.310 0.887 20 30 BCEDMO CON(C)C(=O)[C@H](C)[NH2+]Cc1ccc(C#N)o1 ZINC000858319955 588945131 /nfs/dbraw/zinc/94/51/31/588945131.db2.gz LOSOIDIHFZKPNC-QMMMGPOBSA-N 1 1 237.259 0.649 20 30 BCEDMO C#CC[C@@H](COC)[NH2+]Cc1cnn(CC)n1 ZINC000858334684 588946292 /nfs/dbraw/zinc/94/62/92/588946292.db2.gz QTXVVKMRGBDMJA-JTQLQIEISA-N 1 1 222.292 0.426 20 30 BCEDMO C#CC[C@H](COC)[NH2+]Cc1cn(CCC=C)nn1 ZINC000858333839 588946668 /nfs/dbraw/zinc/94/66/68/588946668.db2.gz CLUSGSFJSIGWMR-GFCCVEGCSA-N 1 1 248.330 0.982 20 30 BCEDMO C#C[C@@H](C)N(C)C(=O)NCC[N@H+]1CC[C@H](C)C1 ZINC000897455001 583987450 /nfs/dbraw/zinc/98/74/50/583987450.db2.gz MQQGKFUGNRGIRC-NWDGAFQWSA-N 1 1 237.347 0.991 20 30 BCEDMO CC(C)(C)[N@H+]1CC[C@H]1C(=O)NCCC#N ZINC000897592978 584023702 /nfs/dbraw/zinc/02/37/02/584023702.db2.gz XTJLHNXRSQDYHS-VIFPVBQESA-N 1 1 209.293 0.889 20 30 BCEDMO C#CCSCC(=O)N1CC[N@@H+](CC)C[C@H]1C ZINC000897734590 584046265 /nfs/dbraw/zinc/04/62/65/584046265.db2.gz LRABEAUCELDBDF-LLVKDONJSA-N 1 1 240.372 0.905 20 30 BCEDMO C#CCSCC(=O)N1CC[N@H+](CC)C[C@H]1C ZINC000897734590 584046266 /nfs/dbraw/zinc/04/62/66/584046266.db2.gz LRABEAUCELDBDF-LLVKDONJSA-N 1 1 240.372 0.905 20 30 BCEDMO C[C@@]1([NH2+]Cc2ccc(C#N)o2)CCNC1=O ZINC000897871539 584056010 /nfs/dbraw/zinc/05/60/10/584056010.db2.gz LVGYWKZGZLHFSX-LLVKDONJSA-N 1 1 219.244 0.519 20 30 BCEDMO C#CC1(O)C[NH+](C[C@]2(C)CCCS2)C1 ZINC000898145236 584086116 /nfs/dbraw/zinc/08/61/16/584086116.db2.gz UQHCPRBTXUZPKF-JTQLQIEISA-N 1 1 211.330 0.952 20 30 BCEDMO CC[C@@H](C#N)C(=O)N1C[C@@H]2CC[N@@H+](C)C[C@@H]2C1 ZINC000898169289 584088121 /nfs/dbraw/zinc/08/81/21/584088121.db2.gz SEPPBOODYNCJJV-SDDRHHMPSA-N 1 1 235.331 0.946 20 30 BCEDMO C#CCSCC(=O)N(CC)[C@@H]1CC[N@@H+](C)C1 ZINC000898588069 584143395 /nfs/dbraw/zinc/14/33/95/584143395.db2.gz VVOCFRHXZDDKAL-LLVKDONJSA-N 1 1 240.372 0.905 20 30 BCEDMO C=C1CN(C(=O)C[N@H+](C)[C@H]2CCSC2)C1 ZINC000898699248 584149652 /nfs/dbraw/zinc/14/96/52/584149652.db2.gz COGACXTXPRERHG-JTQLQIEISA-N 1 1 226.345 0.822 20 30 BCEDMO C=C1CN(C(=O)[C@@H](C)[NH+]2CCSCC2)C1 ZINC000898699858 584150330 /nfs/dbraw/zinc/15/03/30/584150330.db2.gz TWKZTFPVGYDXRI-SNVBAGLBSA-N 1 1 226.345 0.822 20 30 BCEDMO C=C[C@H](CO)NC(=O)[C@H]1CC[N@@H+]1C(C)(C)C ZINC000898986948 584168458 /nfs/dbraw/zinc/16/84/58/584168458.db2.gz RKYDIMLEFFOGSY-NXEZZACHSA-N 1 1 226.320 0.522 20 30 BCEDMO C#CC(=O)N1CC[N@H+](C2CC2)C[C@H](C)C1 ZINC000899144652 584176838 /nfs/dbraw/zinc/17/68/38/584176838.db2.gz IZQGAVDGFHXDEB-JTQLQIEISA-N 1 1 206.289 0.562 20 30 BCEDMO C#CCNC(=S)N1C[C@H]2C[N@H+](C)C[C@@]2(C)C1 ZINC000899640391 584222419 /nfs/dbraw/zinc/22/24/19/584222419.db2.gz FTRMTQIFHVZRET-PWSUYJOCSA-N 1 1 237.372 0.378 20 30 BCEDMO C=C(C)C(C)(C)C(=O)NCC[N@@H+](C)CCO ZINC000899741423 584234444 /nfs/dbraw/zinc/23/44/44/584234444.db2.gz XDPQFRYUEOQGEH-UHFFFAOYSA-N 1 1 228.336 0.629 20 30 BCEDMO C=C(C)CN(CC)C(=O)[C@]1(C)C[C@@H](O)C[N@H+]1C ZINC000900169068 584281856 /nfs/dbraw/zinc/28/18/56/584281856.db2.gz QAAFPEROSUJWQE-YPMHNXCESA-N 1 1 240.347 0.866 20 30 BCEDMO CN(CC#N)C(=O)[C@@H]1CC[C@@H]2CCCC[N@H+]21 ZINC000900452540 584312950 /nfs/dbraw/zinc/31/29/50/584312950.db2.gz OPAKKHBNLSDAQA-QWRGUYRKSA-N 1 1 221.304 0.985 20 30 BCEDMO C#CCC(CC#C)C(=O)N[C@@H]1CC[N@@H+](C)[C@H]1C ZINC000900666917 584337831 /nfs/dbraw/zinc/33/78/31/584337831.db2.gz QHWQPCPVYJASLJ-WCQYABFASA-N 1 1 232.327 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JQVJQUGEVHQKQB-VIFPVBQESA-N 1 1 220.276 0.696 20 30 BCEDMO COC(=O)C(C)(C)[N@H+](C)CCO[C@@H](C)C#N ZINC000801931807 586278475 /nfs/dbraw/zinc/27/84/75/586278475.db2.gz AXRWNAOJXRIQKD-VIFPVBQESA-N 1 1 228.292 0.798 20 30 BCEDMO COC(=O)C(C)(C)[N@@H+](C)CCO[C@@H](C)C#N ZINC000801931807 586278478 /nfs/dbraw/zinc/27/84/78/586278478.db2.gz AXRWNAOJXRIQKD-VIFPVBQESA-N 1 1 228.292 0.798 20 30 BCEDMO CCCCC[N@@H+](CCO[C@@H](C)C#N)CC(N)=O ZINC000801938087 586279223 /nfs/dbraw/zinc/27/92/23/586279223.db2.gz BZCZOBBVBQSYIZ-NSHDSACASA-N 1 1 241.335 0.893 20 30 BCEDMO C[C@@H](C#N)OCC[N@H+]1CCCC[C@]1(C)C(N)=O ZINC000801940344 586279655 /nfs/dbraw/zinc/27/96/55/586279655.db2.gz AEULURGBCGDCNF-CMPLNLGQSA-N 1 1 239.319 0.645 20 30 BCEDMO C[C@H](C#N)OCC[N@@H+]1CCC[C@]12CCOC2=O ZINC000801945690 586281219 /nfs/dbraw/zinc/28/12/19/586281219.db2.gz JBAXCMIGOFSBOW-ZYHUDNBSSA-N 1 1 238.287 0.697 20 30 BCEDMO C[C@H](C#N)OCC[N@H+]1CCC[C@]12CCOC2=O ZINC000801945690 586281220 /nfs/dbraw/zinc/28/12/20/586281220.db2.gz JBAXCMIGOFSBOW-ZYHUDNBSSA-N 1 1 238.287 0.697 20 30 BCEDMO C[C@H](C#N)OCC[N@H+]1CC[C@@H](n2cncn2)C1 ZINC000801944027 586281835 /nfs/dbraw/zinc/28/18/35/586281835.db2.gz MVXWZLOOIPADGA-GHMZBOCLSA-N 1 1 235.291 0.454 20 30 BCEDMO COCC[N@@H+](CCO[C@@H](C)C#N)[C@@H]1CCOC1 ZINC000801952456 586282410 /nfs/dbraw/zinc/28/24/10/586282410.db2.gz XUPTTYXFDODMMV-NWDGAFQWSA-N 1 1 242.319 0.652 20 30 BCEDMO COCCO[C@@H]1CC[N@@H+](CCO[C@@H](C)C#N)C1 ZINC000801947663 586282816 /nfs/dbraw/zinc/28/28/16/586282816.db2.gz YSNYLVQZOQQNTC-NWDGAFQWSA-N 1 1 242.319 0.652 20 30 BCEDMO C[C@@H](C#N)OCC[N@@H+]1C[C@@H]2COC[C@H](C1)O2 ZINC000801955571 586283442 /nfs/dbraw/zinc/28/34/42/586283442.db2.gz UJBXTKWGYVODDE-GARJFASQSA-N 1 1 226.276 0.015 20 30 BCEDMO C[C@@H](C#N)OCC[N@H+]1C[C@@H]2COC[C@H](C1)O2 ZINC000801955571 586283443 /nfs/dbraw/zinc/28/34/43/586283443.db2.gz UJBXTKWGYVODDE-GARJFASQSA-N 1 1 226.276 0.015 20 30 BCEDMO C=CCN1CCN(C[N@H+]2CC[C@H](OC)C2)C1=O 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ZINC000808796192 586490516 /nfs/dbraw/zinc/49/05/16/586490516.db2.gz GVYNCQHCRYAYML-CYBMUJFWSA-N 1 1 238.331 0.220 20 30 BCEDMO C#CCC[NH+]1CCN(c2ncncc2C#N)CC1 ZINC000809353396 586504118 /nfs/dbraw/zinc/50/41/18/586504118.db2.gz XQNBFCMQLAPSAU-UHFFFAOYSA-N 1 1 241.298 0.494 20 30 BCEDMO Cn1cc(C[N@H+](C)C[C@H](O)CC#N)cn1 ZINC000809570146 586507163 /nfs/dbraw/zinc/50/71/63/586507163.db2.gz JXNFPHVGCJFLCD-SNVBAGLBSA-N 1 1 208.265 0.126 20 30 BCEDMO Cn1cc(C[N@@H+](C)C[C@H](O)CC#N)cn1 ZINC000809570146 586507164 /nfs/dbraw/zinc/50/71/64/586507164.db2.gz JXNFPHVGCJFLCD-SNVBAGLBSA-N 1 1 208.265 0.126 20 30 BCEDMO C[N@@H+](C[C@H](O)CC#N)CC1(O)CCCC1 ZINC000809576271 586507195 /nfs/dbraw/zinc/50/71/95/586507195.db2.gz KJVPJRKMQQVIFK-SNVBAGLBSA-N 1 1 212.293 0.498 20 30 BCEDMO N#CC[C@@H](O)C[N@H+]1CCS[C@@H]2COCC[C@@H]21 ZINC000809576539 586507807 /nfs/dbraw/zinc/50/78/07/586507807.db2.gz CGLWQIDXHZXUJJ-OUAUKWLOSA-N 1 1 242.344 0.467 20 30 BCEDMO CON=CC(=O)N[C@@H]1CC[N@@H+](CC2CC2)C1 ZINC000809671969 586511756 /nfs/dbraw/zinc/51/17/56/586511756.db2.gz HDIIEHHDWDREJC-SNVBAGLBSA-N 1 1 225.292 0.219 20 30 BCEDMO CON=CC(=O)N[C@H]1CC[N@@H+](CC2CC2)C1 ZINC000809671968 586511796 /nfs/dbraw/zinc/51/17/96/586511796.db2.gz HDIIEHHDWDREJC-JTQLQIEISA-N 1 1 225.292 0.219 20 30 BCEDMO CCCC[N@@H+](C)CCNC(=O)C=NOC ZINC000809678868 586511929 /nfs/dbraw/zinc/51/19/29/586511929.db2.gz RVTBGZWVHACZLP-UHFFFAOYSA-N 1 1 215.297 0.467 20 30 BCEDMO CON=CC(=O)N1CCC2(CCC[N@H+]2C)CC1 ZINC000809745833 586516872 /nfs/dbraw/zinc/51/68/72/586516872.db2.gz GXARBARDMQJSBX-UHFFFAOYSA-N 1 1 239.319 0.705 20 30 BCEDMO C[C@H]1CN(C(=O)c2cccc(C#N)n2)CC[N@@H+]1C ZINC000810442340 586539096 /nfs/dbraw/zinc/53/90/96/586539096.db2.gz POMVQGWSFPLJNC-JTQLQIEISA-N 1 1 244.298 0.729 20 30 BCEDMO C[C@H]1CN(C(=O)c2cccc(C#N)n2)CC[N@H+]1C ZINC000810442340 586539097 /nfs/dbraw/zinc/53/90/97/586539097.db2.gz POMVQGWSFPLJNC-JTQLQIEISA-N 1 1 244.298 0.729 20 30 BCEDMO CCCC[N@@H+](C)C[C@H](C)NC(=O)C=NOC ZINC000811583803 586561497 /nfs/dbraw/zinc/56/14/97/586561497.db2.gz ZZOUHUWGLNYHDL-JTQLQIEISA-N 1 1 229.324 0.855 20 30 BCEDMO C#CCN(C)C(=O)N[C@@H]1CC[N@@H+](CC2CC2)C1 ZINC000812052199 586569744 /nfs/dbraw/zinc/56/97/44/586569744.db2.gz PFJORVYMCOVVRL-GFCCVEGCSA-N 1 1 235.331 0.745 20 30 BCEDMO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1ccc(=O)[nH]c1 ZINC000812374466 586574979 /nfs/dbraw/zinc/57/49/79/586574979.db2.gz BLTZKXBPSLXAOM-NSHDSACASA-N 1 1 245.282 0.823 20 30 BCEDMO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1ccc(=O)[nH]c1 ZINC000812374466 586574980 /nfs/dbraw/zinc/57/49/80/586574980.db2.gz BLTZKXBPSLXAOM-NSHDSACASA-N 1 1 245.282 0.823 20 30 BCEDMO CON(C)C(=O)CC[N@@H+](C)CC(C)(C)C#N ZINC000814668914 586627887 /nfs/dbraw/zinc/62/78/87/586627887.db2.gz IJMIWFIKPGHAAX-UHFFFAOYSA-N 1 1 227.308 0.878 20 30 BCEDMO CN(C)c1ncc(C=[NH+]NC2CCOCC2)cn1 ZINC000814869046 586640556 /nfs/dbraw/zinc/64/05/56/586640556.db2.gz BBSWKGNQGHIZAA-UHFFFAOYSA-N 1 1 249.318 0.645 20 30 BCEDMO CN(C)c1ncc(C=[NH+][N-]c2cc[nH+]cc2)cn1 ZINC000814899844 586646243 /nfs/dbraw/zinc/64/62/43/586646243.db2.gz QOFJNQCSEDQEMZ-UHFFFAOYSA-N 1 1 242.286 0.806 20 30 BCEDMO Cc1nn(C)c(N)c1C=[NH+][N-]c1cc[nH+]cc1 ZINC000814899918 586646426 /nfs/dbraw/zinc/64/64/26/586646426.db2.gz VFEPGQDLLLJXNN-UHFFFAOYSA-N 1 1 230.275 0.574 20 30 BCEDMO CC(=[NH+]NCCO)c1cc([N+](=O)[O-])ccc1N ZINC000814941990 586656436 /nfs/dbraw/zinc/65/64/36/586656436.db2.gz BKQSINMNLVNXLD-UHFFFAOYSA-N 1 1 238.247 0.483 20 30 BCEDMO C[C@@H](O)CN[NH+]=Cc1cnc(N(C)C)s1 ZINC000814959682 586658910 /nfs/dbraw/zinc/65/89/10/586658910.db2.gz KDMJSNRKDMTSFP-SSDOTTSWSA-N 1 1 228.321 0.513 20 30 BCEDMO C[C@@H](O)CNN=C1C[C@@H](C)[N@@H+](C2CC2)C1 ZINC000814961796 586659871 /nfs/dbraw/zinc/65/98/71/586659871.db2.gz SEFPXYPVBZSNAB-RKDXNWHRSA-N 1 1 211.309 0.569 20 30 BCEDMO C[C@@H](O)CNN=C1C[C@@H](C)[N@H+](C2CC2)C1 ZINC000814961796 586659872 /nfs/dbraw/zinc/65/98/72/586659872.db2.gz SEFPXYPVBZSNAB-RKDXNWHRSA-N 1 1 211.309 0.569 20 30 BCEDMO C[C@@H](O)CNN=C1C[N@@H+](C2CC2)C[C@H]1C ZINC000814966082 586661630 /nfs/dbraw/zinc/66/16/30/586661630.db2.gz HPZXAAPGXOSEKQ-RKDXNWHRSA-N 1 1 211.309 0.427 20 30 BCEDMO C[C@@H](O)CNN=C1C[N@H+](C2CC2)C[C@H]1C ZINC000814966082 586661631 /nfs/dbraw/zinc/66/16/31/586661631.db2.gz HPZXAAPGXOSEKQ-RKDXNWHRSA-N 1 1 211.309 0.427 20 30 BCEDMO C[C@@H]1C[N@@H+](C)CC1N=Nc1cnnn1C ZINC000814979512 586662581 /nfs/dbraw/zinc/66/25/81/586662581.db2.gz KLWYHGQKYLRWSH-SSDOTTSWSA-N 1 1 208.269 0.165 20 30 BCEDMO C[C@@H]1CC(N=Nc2cnnn2C)C[N@H+]1C ZINC000814982273 586663504 /nfs/dbraw/zinc/66/35/04/586663504.db2.gz UALGRPNGVPOFMC-SSDOTTSWSA-N 1 1 208.269 0.307 20 30 BCEDMO C=C[C@@H](O)C(=O)NCCC[N@@H+]1CCCC[C@H]1C ZINC000816823402 586766121 /nfs/dbraw/zinc/76/61/21/586766121.db2.gz TXPTWXYFLBDNLY-VXGBXAGGSA-N 1 1 240.347 0.914 20 30 BCEDMO C=C(Cl)C[NH2+][C@@H]1CCN[C@@H]1C(=O)OCC ZINC000817904158 586836909 /nfs/dbraw/zinc/83/69/09/586836909.db2.gz XPDPDLFFDQJUOE-BDAKNGLRSA-N 1 1 232.711 0.622 20 30 BCEDMO C=C(Cl)C[NH2+][C@H]1CCN[C@@H]1C(=O)OCC ZINC000817904160 586837528 /nfs/dbraw/zinc/83/75/28/586837528.db2.gz XPDPDLFFDQJUOE-IUCAKERBSA-N 1 1 232.711 0.622 20 30 BCEDMO C#CCOCC[N@H+]1CC[C@H]2CC[C@@H](C1)[S@@]2=O ZINC000859887278 589068900 /nfs/dbraw/zinc/06/89/00/589068900.db2.gz HRWPHDMHQZFIQU-BFQNTYOBSA-N 1 1 241.356 0.622 20 30 BCEDMO C#CCNC(=O)CC[N@H+]1CCO[C@H](CCF)C1 ZINC000859908626 589069710 /nfs/dbraw/zinc/06/97/10/589069710.db2.gz OBXNWLDFYZMKKR-LLVKDONJSA-N 1 1 242.294 0.186 20 30 BCEDMO CC[C@@H]1C[N@@H+](C)CCN1C(=O)C=NOC ZINC000818977708 586919584 /nfs/dbraw/zinc/91/95/84/586919584.db2.gz KEYZPHQBFPVFSZ-SECBINFHSA-N 1 1 213.281 0.171 20 30 BCEDMO C#CCOCCC(=O)N1CC[N@H+](C)C[C@@H]1CC ZINC000818972715 586919305 /nfs/dbraw/zinc/91/93/05/586919305.db2.gz YGHGHMOTMFHFHS-LBPRGKRZSA-N 1 1 238.331 0.579 20 30 BCEDMO N#CCCn1ccc(NC(=O)C[NH+]2CCCC2)n1 ZINC000820088200 587020982 /nfs/dbraw/zinc/02/09/82/587020982.db2.gz NLBHUGUCVWSOTO-UHFFFAOYSA-N 1 1 247.302 0.831 20 30 BCEDMO C#C[C@H](C)NC(=O)N(CC)[C@@H]1CC[N@@H+](C)C1 ZINC000820394705 587045792 /nfs/dbraw/zinc/04/57/92/587045792.db2.gz NTPRVVQQKNXWRZ-WDEREUQCSA-N 1 1 223.320 0.744 20 30 BCEDMO C#C[C@H](C)NC(=O)N1CC[N@H+](C)C[C@@H]1CC ZINC000820401064 587046490 /nfs/dbraw/zinc/04/64/90/587046490.db2.gz VNISIXHNTRXMMP-QWRGUYRKSA-N 1 1 223.320 0.744 20 30 BCEDMO C#C[C@H](C)NC(=O)N1CC[N@H+](C)C[C@H]1CC ZINC000820401065 587046542 /nfs/dbraw/zinc/04/65/42/587046542.db2.gz VNISIXHNTRXMMP-WDEREUQCSA-N 1 1 223.320 0.744 20 30 BCEDMO C#C[C@@H](C)NC(=O)NCC[N@@H+]1CC=CCC1 ZINC000820413362 587047174 /nfs/dbraw/zinc/04/71/74/587047174.db2.gz YWPNJUVQQAWBAC-LLVKDONJSA-N 1 1 221.304 0.569 20 30 BCEDMO C#CCN(CC)C[C@H](O)C[N@@H+](C)C(C)C ZINC000821385358 587114898 /nfs/dbraw/zinc/11/48/98/587114898.db2.gz BOFAWXNFULJIMG-GFCCVEGCSA-N 1 1 212.337 0.643 20 30 BCEDMO C[C@H]1CC(NC(=O)C[C@@H]2CC[N@@H+](C)C2)=NO1 ZINC000821399486 587117066 /nfs/dbraw/zinc/11/70/66/587117066.db2.gz JZXYIIXZNGSCPH-IUCAKERBSA-N 1 1 225.292 0.567 20 30 BCEDMO C#CCOCC[N@@H+]1CCCC[C@@H]1CNC(C)=O 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ZINC001038440556 710688144 /nfs/dbraw/zinc/68/81/44/710688144.db2.gz DRMQEYYPOATABM-JTQLQIEISA-N 1 1 248.330 0.962 20 30 BCEDMO C#CCNC(=O)C[N@@H+]1C[C@@H](C)CC1(C)C ZINC000380387213 712900525 /nfs/dbraw/zinc/90/05/25/712900525.db2.gz ZUUIIHPSZCDPBG-JTQLQIEISA-N 1 1 208.305 0.856 20 30 BCEDMO C=CCC[N@H+]1CC[C@@H]1CNC(=O)c1cccnn1 ZINC001038844579 710711700 /nfs/dbraw/zinc/71/17/00/710711700.db2.gz LTUNZXJBAANJDV-LLVKDONJSA-N 1 1 246.314 0.857 20 30 BCEDMO C=CCC[N@@H+]1CC[C@H]1CNC(=O)c1ccn(C)n1 ZINC001039019883 710717929 /nfs/dbraw/zinc/71/79/29/710717929.db2.gz TYZKZNVLTCEYFR-NSHDSACASA-N 1 1 248.330 0.800 20 30 BCEDMO C#CCC[N@@H+]1CC[C@@H]1CNC(=O)c1[nH]cnc1C ZINC001039086318 710720178 /nfs/dbraw/zinc/72/01/78/710720178.db2.gz KOBOKANKKMIHHD-LLVKDONJSA-N 1 1 246.314 0.546 20 30 BCEDMO C#CC[N@@H+]1CC[C@@]2(CCN(C(=O)CC)C2)C1 ZINC001040960876 710761141 /nfs/dbraw/zinc/76/11/41/710761141.db2.gz NFRZVYDOMCLUKX-CYBMUJFWSA-N 1 1 220.316 0.954 20 30 BCEDMO C#CC[N@@H+]1CC[C@H]2CCN(C(=O)COC)C[C@H]21 ZINC001041871758 710771483 /nfs/dbraw/zinc/77/14/83/710771483.db2.gz FTHQSQONCRFEDG-NWDGAFQWSA-N 1 1 236.315 0.189 20 30 BCEDMO CCC(=[NH+]OCC(N)=O)c1cccc(N)c1 ZINC000382109953 710788513 /nfs/dbraw/zinc/78/85/13/710788513.db2.gz JYBXSKFBZSGZJV-UHFFFAOYSA-N 1 1 221.260 0.885 20 30 BCEDMO C=CCC[NH+]1CC(N(C)C(=O)[C@@H]2CCCO2)C1 ZINC001042451271 710785160 /nfs/dbraw/zinc/78/51/60/710785160.db2.gz FCVLTKVODPUBFD-LBPRGKRZSA-N 1 1 238.331 0.884 20 30 BCEDMO C=CCC[NH+]1CC(N(C)C(=O)[C@@H]2CCOC2)C1 ZINC001042525078 710790943 /nfs/dbraw/zinc/79/09/43/710790943.db2.gz LFHAFUXBWJDFAB-LLVKDONJSA-N 1 1 238.331 0.742 20 30 BCEDMO C=CCC[NH+]1CC(N(C)C(=O)Cc2cc[nH]n2)C1 ZINC001042564112 710792914 /nfs/dbraw/zinc/79/29/14/710792914.db2.gz DFRDUSCAVYCUAT-UHFFFAOYSA-N 1 1 248.330 0.671 20 30 BCEDMO C=CCC[NH+]1CC(N(C)C(=O)Cc2ccn[nH]2)C1 ZINC001042564112 710792919 /nfs/dbraw/zinc/79/29/19/710792919.db2.gz DFRDUSCAVYCUAT-UHFFFAOYSA-N 1 1 248.330 0.671 20 30 BCEDMO C#CCN1CC(N(C)C(=O)[C@@H]2CCCC[N@H+]2C)C1 ZINC001043094641 710803021 /nfs/dbraw/zinc/80/30/21/710803021.db2.gz ANMAIGJORVMWFJ-ZDUSSCGKSA-N 1 1 249.358 0.247 20 30 BCEDMO C#CCC[NH+]1CC(N(C)C(=O)Cc2ccc[nH]2)C1 ZINC001044322860 710822682 /nfs/dbraw/zinc/82/26/82/710822682.db2.gz SABOBAWZTADLGO-UHFFFAOYSA-N 1 1 245.326 0.723 20 30 BCEDMO C=CC[N@@H+]1CC[C@@](C)(NC(=O)c2ccnn2C)C1 ZINC001046181733 710854185 /nfs/dbraw/zinc/85/41/85/710854185.db2.gz AAMOHNFYVJRBSJ-CYBMUJFWSA-N 1 1 248.330 0.800 20 30 BCEDMO C#CC[N@H+]1CC[C@](C)(NC(=O)c2cn(C)cn2)C1 ZINC001046240155 710856951 /nfs/dbraw/zinc/85/69/51/710856951.db2.gz YCCKAKJKPQUFBB-ZDUSSCGKSA-N 1 1 246.314 0.248 20 30 BCEDMO C#CC[N@@H+]1CC[C@](C)(NC(=O)c2cn(C)cn2)C1 ZINC001046240155 710856955 /nfs/dbraw/zinc/85/69/55/710856955.db2.gz YCCKAKJKPQUFBB-ZDUSSCGKSA-N 1 1 246.314 0.248 20 30 BCEDMO C=CC[N@@H+]1CC[C@](C)(NC(=O)c2cnnn2C)C1 ZINC001046284557 710858895 /nfs/dbraw/zinc/85/88/95/710858895.db2.gz UIMVAWUNUPTVAS-LBPRGKRZSA-N 1 1 249.318 0.195 20 30 BCEDMO C#CC[N@@H+]1CC[C@](C)(NC(=O)[C@@H]2CC2(F)F)C1 ZINC001046299899 710859437 /nfs/dbraw/zinc/85/94/37/710859437.db2.gz STIKHDYZCUGTBI-ONGXEEELSA-N 1 1 242.269 0.855 20 30 BCEDMO C#CC[N@@H+]1CC[C@](C)(NC(=O)[C@@H]2C[C@H]2C)C1 ZINC001046540902 710861271 /nfs/dbraw/zinc/86/12/71/710861271.db2.gz IZZBWDOBYVQRAM-WZRBSPASSA-N 1 1 220.316 0.856 20 30 BCEDMO C=CC[N@@H+]1CC[C@](C)(NC(=O)c2cnn(C)n2)C1 ZINC001046698059 710864636 /nfs/dbraw/zinc/86/46/36/710864636.db2.gz BKDSCESHMULJEU-LBPRGKRZSA-N 1 1 249.318 0.195 20 30 BCEDMO C#CC[N@H+]1CC[C@](C)(NC(=O)c2nc(C)c[nH]2)C1 ZINC001046688334 710864849 /nfs/dbraw/zinc/86/48/49/710864849.db2.gz RATGXDFTUJXIAJ-ZDUSSCGKSA-N 1 1 246.314 0.546 20 30 BCEDMO C#CC[N@@H+]1CC[C@](C)(NC(=O)c2nc(C)c[nH]2)C1 ZINC001046688334 710864852 /nfs/dbraw/zinc/86/48/52/710864852.db2.gz RATGXDFTUJXIAJ-ZDUSSCGKSA-N 1 1 246.314 0.546 20 30 BCEDMO CC#CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)C(C)C)C1 ZINC001047308863 710870122 /nfs/dbraw/zinc/87/01/22/710870122.db2.gz SZFZJMRHKVNCCD-RYUDHWBXSA-N 1 1 238.331 0.169 20 30 BCEDMO CC#CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)C(C)C)C1 ZINC001047308863 710870124 /nfs/dbraw/zinc/87/01/24/710870124.db2.gz SZFZJMRHKVNCCD-RYUDHWBXSA-N 1 1 238.331 0.169 20 30 BCEDMO C=CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)C2CCC2)C1 ZINC001047280573 710870812 /nfs/dbraw/zinc/87/08/12/710870812.db2.gz GBGDEGPGHNKBHT-RYUDHWBXSA-N 1 1 238.331 0.476 20 30 BCEDMO C=CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)C2CCC2)C1 ZINC001047280573 710870814 /nfs/dbraw/zinc/87/08/14/710870814.db2.gz GBGDEGPGHNKBHT-RYUDHWBXSA-N 1 1 238.331 0.476 20 30 BCEDMO C#CC[N@H+]1C[C@H]2CN(C(=O)[C@@H]3C[C@@H]3C)C[C@H]2C1 ZINC001048656287 710883949 /nfs/dbraw/zinc/88/39/49/710883949.db2.gz CBBXAEGTTITMIU-WUHRBBMRSA-N 1 1 232.327 0.666 20 30 BCEDMO C#CC[N@H+]1C[C@H]2CN(C(=O)c3ccc[nH]3)C[C@H]2C1 ZINC001048677121 710885377 /nfs/dbraw/zinc/88/53/77/710885377.db2.gz KWHBHWJHHIOFJB-TXEJJXNPSA-N 1 1 243.310 0.652 20 30 BCEDMO C=CC[N@H+]1C[C@H]2CN(C(=O)[C@@H](C)OC)C[C@H]2C1 ZINC001048708059 710886377 /nfs/dbraw/zinc/88/63/77/710886377.db2.gz AYXWWEVSJUQIHC-UTUOFQBUSA-N 1 1 238.331 0.598 20 30 BCEDMO C#CC[N@@H+]1CCC[C@H](NC(=O)c2cnon2)CC1 ZINC001052809582 710919050 /nfs/dbraw/zinc/91/90/50/710919050.db2.gz JJZSEXOJZFAINK-JTQLQIEISA-N 1 1 248.286 0.287 20 30 BCEDMO C#CC[NH2+][C@H]1CN(C(=O)c2ccn[nH]2)C[C@H]1C ZINC001054415256 710934411 /nfs/dbraw/zinc/93/44/11/710934411.db2.gz NEBBACAHLCCRSL-KOLCDFICSA-N 1 1 232.287 0.093 20 30 BCEDMO C=CC[NH2+][C@@H]1CN(C(=O)c2cc(C)[nH]n2)C[C@@H]1C ZINC001054472053 710935926 /nfs/dbraw/zinc/93/59/26/710935926.db2.gz ZQOODGHKHWSPHA-JOYOIKCWSA-N 1 1 248.330 0.954 20 30 BCEDMO C#CC[NH2+][C@@H]1CN(C(=O)c2cc(C)[nH]n2)C[C@H]1C ZINC001054471739 710936085 /nfs/dbraw/zinc/93/60/85/710936085.db2.gz YXPCSUQABQZZOY-BXKDBHETSA-N 1 1 246.314 0.401 20 30 BCEDMO C=CC[NH2+][C@H]1CN(C(=O)c2cc(C)[nH]n2)C[C@@H]1C ZINC001054472051 710936231 /nfs/dbraw/zinc/93/62/31/710936231.db2.gz ZQOODGHKHWSPHA-CABZTGNLSA-N 1 1 248.330 0.954 20 30 BCEDMO C#CC[N@@H+]1CCC[C@H](NC(=O)c2ccon2)CC1 ZINC001052225186 710963357 /nfs/dbraw/zinc/96/33/57/710963357.db2.gz QFEDUWXBSSPTNK-NSHDSACASA-N 1 1 247.298 0.892 20 30 BCEDMO C#CCNC(=O)C[N@@H+]1C[C@@H]2CC=CC[C@@H]2C1 ZINC000382489422 710971748 /nfs/dbraw/zinc/97/17/48/710971748.db2.gz ZHPAWFGJCXKRLU-TXEJJXNPSA-N 1 1 218.300 0.634 20 30 BCEDMO CC(C)[N@@H+](C)C[C@@H](O)CN1CCC[C@H](C#N)C1 ZINC000383991821 710987930 /nfs/dbraw/zinc/98/79/30/710987930.db2.gz NHRNTRINIVFBQC-CHWSQXEVSA-N 1 1 239.363 0.923 20 30 BCEDMO C#C[C@](C)(CC)NC[C@@H](O)C[N@@H+](C)C1CC1 ZINC000384139771 710989862 /nfs/dbraw/zinc/98/98/62/710989862.db2.gz FMKMIZXYJKJJLG-CHWSQXEVSA-N 1 1 224.348 0.833 20 30 BCEDMO C#C[C@](C)(CC)[NH2+]C[C@@H](O)CN(C)C1CC1 ZINC000384139771 710989865 /nfs/dbraw/zinc/98/98/65/710989865.db2.gz FMKMIZXYJKJJLG-CHWSQXEVSA-N 1 1 224.348 0.833 20 30 BCEDMO C[C@@H](C#N)OCC[N@H+]1CCSC[C@H]1CO ZINC000388593267 711062578 /nfs/dbraw/zinc/06/25/78/711062578.db2.gz INFKNULCWFNGFF-VHSXEESVSA-N 1 1 230.333 0.325 20 30 BCEDMO C[C@H](C#N)OCC[N@H+]1CCSC[C@@H]1CO ZINC000388593271 711062709 /nfs/dbraw/zinc/06/27/09/711062709.db2.gz INFKNULCWFNGFF-ZJUUUORDSA-N 1 1 230.333 0.325 20 30 BCEDMO C=CCC[N@@H+]1C[C@@H](NC(C)=O)[C@@H](n2ccnn2)C1 ZINC001069886162 711076964 /nfs/dbraw/zinc/07/69/64/711076964.db2.gz OTPNPVPRVATWGE-NEPJUHHUSA-N 1 1 249.318 0.216 20 30 BCEDMO C#C[C@H]([NH2+]Cc1cn[nH]c1)[C@@H]1CCCO1 ZINC000389649550 711085915 /nfs/dbraw/zinc/08/59/15/711085915.db2.gz VEGZEQAQJUCFGZ-QWRGUYRKSA-N 1 1 205.261 0.680 20 30 BCEDMO CC[N@@H+](CCO[C@H](C)C#N)CCC(=O)OC ZINC000390416447 711115491 /nfs/dbraw/zinc/11/54/91/711115491.db2.gz MGUXKWNQSFPOFS-SNVBAGLBSA-N 1 1 228.292 0.800 20 30 BCEDMO C#CCNC(=O)C[N@H+]1CCCOC(C)(C)C1 ZINC000390512251 711122971 /nfs/dbraw/zinc/12/29/71/711122971.db2.gz BYOIUIYBHYKBRK-UHFFFAOYSA-N 1 1 224.304 0.237 20 30 BCEDMO C=CC[N@@H+]1CCCN(C(=O)c2cnccn2)CC1 ZINC000072252729 711126299 /nfs/dbraw/zinc/12/62/99/711126299.db2.gz PNINOZKSILZEQQ-UHFFFAOYSA-N 1 1 246.314 0.811 20 30 BCEDMO C=CC[N@H+]1CCCN(C(=O)c2cnccn2)CC1 ZINC000072252729 711126301 /nfs/dbraw/zinc/12/63/01/711126301.db2.gz PNINOZKSILZEQQ-UHFFFAOYSA-N 1 1 246.314 0.811 20 30 BCEDMO CC[N@@H+](C)C[C@H](O)CN1CCC[C@@H](C#N)C1 ZINC000390610673 711128063 /nfs/dbraw/zinc/12/80/63/711128063.db2.gz ZPCNDJPZAKNGSK-RYUDHWBXSA-N 1 1 225.336 0.535 20 30 BCEDMO Cc1nn(C)c(N)c1C=[NH+]NCC(F)F ZINC000393487787 711160517 /nfs/dbraw/zinc/16/05/17/711160517.db2.gz REBKZWSXLABNQT-UHFFFAOYSA-N 1 1 217.223 0.499 20 30 BCEDMO CC#CC[N@H+]1C[C@@H](NC(C)=O)CC[C@H]1C ZINC001071289787 711186408 /nfs/dbraw/zinc/18/64/08/711186408.db2.gz XJJSFZFWYMTXKL-PWSUYJOCSA-N 1 1 208.305 0.999 20 30 BCEDMO C=C(C)C[N@@H+]1C[C@@H](NC(=O)C(N)=O)CC[C@@H]1C ZINC001071788708 711202509 /nfs/dbraw/zinc/20/25/09/711202509.db2.gz JGZDMLQLGFAUQA-UWVGGRQHSA-N 1 1 239.319 0.017 20 30 BCEDMO C=CC[N@@H+]1C[C@@H](NC(=O)c2nnc[nH]2)CC[C@H]1C ZINC001071907486 711208905 /nfs/dbraw/zinc/20/89/05/711208905.db2.gz AAGSENRBZQIDDT-ZJUUUORDSA-N 1 1 249.318 0.573 20 30 BCEDMO C=CC[N@H+]1C[C@@H](NC(=O)c2ncn[nH]2)CC[C@H]1C ZINC001071907486 711208910 /nfs/dbraw/zinc/20/89/10/711208910.db2.gz AAGSENRBZQIDDT-ZJUUUORDSA-N 1 1 249.318 0.573 20 30 BCEDMO C=CC[N@@H+]1C[C@@H](NC(=O)c2ncn[nH]2)CC[C@H]1C ZINC001071907486 711208915 /nfs/dbraw/zinc/20/89/15/711208915.db2.gz AAGSENRBZQIDDT-ZJUUUORDSA-N 1 1 249.318 0.573 20 30 BCEDMO N#C[C@@H]1CCC[N@H+](CC[C@H]2CCNC2=O)C1 ZINC000395844264 711217233 /nfs/dbraw/zinc/21/72/33/711217233.db2.gz JSIMEIZFVWVBFJ-WDEREUQCSA-N 1 1 221.304 0.748 20 30 BCEDMO N#C[C@@H]1CCC[N@H+](CC[C@@H]2CCNC2=O)C1 ZINC000395844263 711217680 /nfs/dbraw/zinc/21/76/80/711217680.db2.gz JSIMEIZFVWVBFJ-QWRGUYRKSA-N 1 1 221.304 0.748 20 30 BCEDMO C#CC[N@@H+]1CCC2(CN(C(=O)[C@H]3CC34CC4)C2)C1 ZINC001073012422 711430655 /nfs/dbraw/zinc/43/06/55/711430655.db2.gz QGLYNVJYYOEZJJ-GFCCVEGCSA-N 1 1 244.338 0.954 20 30 BCEDMO CCOC(=O)CC[N@@H+](C)CCO[C@@H](C)C#N ZINC000380797280 710591296 /nfs/dbraw/zinc/59/12/96/710591296.db2.gz JWYIOSZUOORSLX-JTQLQIEISA-N 1 1 228.292 0.800 20 30 BCEDMO C#CCNC(=O)C[N@H+]1CC[C@@H](C(F)(F)F)C1 ZINC000380801391 710591313 /nfs/dbraw/zinc/59/13/13/710591313.db2.gz OMKUSFAQKAQNFO-MRVPVSSYSA-N 1 1 234.221 0.620 20 30 BCEDMO C#CCNC(=O)C[N@@H+]1CC[C@@H](C(F)(F)F)C1 ZINC000380801391 710591315 /nfs/dbraw/zinc/59/13/15/710591315.db2.gz OMKUSFAQKAQNFO-MRVPVSSYSA-N 1 1 234.221 0.620 20 30 BCEDMO C=CC[N@@H+]1CC[C@@H](NC(=O)C2CC(OC)C2)C1 ZINC001014856739 710612634 /nfs/dbraw/zinc/61/26/34/710612634.db2.gz PJDBJHYEUOVHDK-MOENNCHZSA-N 1 1 238.331 0.788 20 30 BCEDMO C#CC[N@H+]1CC[C@@H](NC(=O)[C@H]2CCC2(F)F)C1 ZINC001014887600 710613860 /nfs/dbraw/zinc/61/38/60/710613860.db2.gz BSNGFPWQRWOBQF-NXEZZACHSA-N 1 1 242.269 0.855 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H](NC(=O)[C@H]2CCC2(F)F)C1 ZINC001014887600 710613861 /nfs/dbraw/zinc/61/38/61/710613861.db2.gz BSNGFPWQRWOBQF-NXEZZACHSA-N 1 1 242.269 0.855 20 30 BCEDMO C#CCOCCNc1cc[nH+]c(N(C)C)n1 ZINC000381474355 710642728 /nfs/dbraw/zinc/64/27/28/710642728.db2.gz PYFLSHWFPLZYRF-UHFFFAOYSA-N 1 1 220.276 0.026 20 30 BCEDMO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1nc(C)c[nH]1 ZINC001038793226 710705165 /nfs/dbraw/zinc/70/51/65/710705165.db2.gz RNCXSKGKTRYMLG-SNVBAGLBSA-N 1 1 234.303 0.708 20 30 BCEDMO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1nc(C)c[nH]1 ZINC001038793226 710705169 /nfs/dbraw/zinc/70/51/69/710705169.db2.gz RNCXSKGKTRYMLG-SNVBAGLBSA-N 1 1 234.303 0.708 20 30 BCEDMO C#CC[N@@H+]1CC[C@H]2CC[C@@H](C1)N2C(=O)[C@@H](C)C#N ZINC001039347161 710725660 /nfs/dbraw/zinc/72/56/60/710725660.db2.gz SUZUGENTVDISHM-XQQFMLRXSA-N 1 1 245.326 0.845 20 30 BCEDMO C#CC[N@H+]1CC[C@H]2CC[C@@H](C1)N2C(=O)[C@@H](C)C#N ZINC001039347161 710725662 /nfs/dbraw/zinc/72/56/62/710725662.db2.gz SUZUGENTVDISHM-XQQFMLRXSA-N 1 1 245.326 0.845 20 30 BCEDMO C=CC[N@@H+]1CC[C@H]2CCN(C(=O)COC)C[C@@H]21 ZINC001041872551 710770756 /nfs/dbraw/zinc/77/07/56/710770756.db2.gz NCAYFGLANCKZDK-RYUDHWBXSA-N 1 1 238.331 0.742 20 30 BCEDMO C=CCC[NH+]1CC(N(C)C(=O)c2cc[nH]n2)C1 ZINC001042497917 710787625 /nfs/dbraw/zinc/78/76/25/710787625.db2.gz YLIOPTUYJUGZKD-UHFFFAOYSA-N 1 1 234.303 0.742 20 30 BCEDMO C=CCC[NH+]1CC(N(C)C(=O)c2ccn[nH]2)C1 ZINC001042497917 710787628 /nfs/dbraw/zinc/78/76/28/710787628.db2.gz YLIOPTUYJUGZKD-UHFFFAOYSA-N 1 1 234.303 0.742 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H](N2CCN(C(=O)CC)CC2)C1 ZINC001045987848 710843826 /nfs/dbraw/zinc/84/38/26/710843826.db2.gz CYHGVDXYWXADEP-CYBMUJFWSA-N 1 1 249.358 0.248 20 30 BCEDMO C=CC[N@@H+]1CC[C@](C)(NC(=O)c2ccn[nH]2)C1 ZINC001046163337 710852643 /nfs/dbraw/zinc/85/26/43/710852643.db2.gz XTLIHYUGPCXLGX-LBPRGKRZSA-N 1 1 234.303 0.790 20 30 BCEDMO C#CC[N@H+]1C[C@H](NC(=O)c2ccon2)CC[C@@H]1C ZINC001071360590 711189944 /nfs/dbraw/zinc/18/99/44/711189944.db2.gz DLZDOXVWUPYWDK-WDEREUQCSA-N 1 1 247.298 0.891 20 30 BCEDMO C#CC[N@@H+]1C[C@H](NC(=O)c2ccon2)CC[C@@H]1C ZINC001071360590 711189947 /nfs/dbraw/zinc/18/99/47/711189947.db2.gz DLZDOXVWUPYWDK-WDEREUQCSA-N 1 1 247.298 0.891 20 30 BCEDMO C#CC[N@H+](C)CCCNCc1ccnc(OC)n1 ZINC000395176900 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PVJMDQQIEJMDJE-NSHDSACASA-N 1 1 245.282 0.225 20 30 BCEDMO C#CC[N@H+]1CC[C@@H]1CNC(=O)c1cc[nH]c(=O)c1 ZINC001038147748 711732275 /nfs/dbraw/zinc/73/22/75/711732275.db2.gz PVJMDQQIEJMDJE-LLVKDONJSA-N 1 1 245.282 0.225 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H]1CNC(=O)c1cc[nH]c(=O)c1 ZINC001038147748 711732277 /nfs/dbraw/zinc/73/22/77/711732277.db2.gz PVJMDQQIEJMDJE-LLVKDONJSA-N 1 1 245.282 0.225 20 30 BCEDMO C=CC[N@H+]1CCC[C@H]1CNC(=O)c1ncc[nH]1 ZINC001027872253 711739730 /nfs/dbraw/zinc/73/97/30/711739730.db2.gz OBCMUMXAFNIMBZ-JTQLQIEISA-N 1 1 234.303 0.790 20 30 BCEDMO C#CC[N@@H+]1C[C@@H]2CCN(C(=O)[C@@H](C)OC)[C@@H]2C1 ZINC001075590636 711747368 /nfs/dbraw/zinc/74/73/68/711747368.db2.gz AJOSYKMPOQLUTB-GRYCIOLGSA-N 1 1 236.315 0.187 20 30 BCEDMO C#CC[N@H+]1CCCN(C(=O)c2cc(C)n[nH]2)CC1 ZINC000980773148 711748186 /nfs/dbraw/zinc/74/81/86/711748186.db2.gz JTMMMGCMPFUSOL-UHFFFAOYSA-N 1 1 246.314 0.499 20 30 BCEDMO C#CC[N@@H+]1CCCN(C(=O)c2cc(C)n[nH]2)CC1 ZINC000980773148 711748188 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216.231 0.417 20 30 BCEDMO C=CC[N@@H+]1CC[C@H](N(C)C(=O)c2cnccn2)C1 ZINC001032878596 711965687 /nfs/dbraw/zinc/96/56/87/711965687.db2.gz CCSCKWDLFQCFLG-NSHDSACASA-N 1 1 246.314 0.809 20 30 BCEDMO C#CC[N@H+]1CC[C@H](N(C)C(=O)c2cn[nH]c2)C1 ZINC001032925540 711968721 /nfs/dbraw/zinc/96/87/21/711968721.db2.gz KRSKICQXPPBMQN-NSHDSACASA-N 1 1 232.287 0.189 20 30 BCEDMO C#CC[N@@H+]1CC[C@H](N(C)C(=O)c2cn[nH]c2)C1 ZINC001032925540 711968723 /nfs/dbraw/zinc/96/87/23/711968723.db2.gz KRSKICQXPPBMQN-NSHDSACASA-N 1 1 232.287 0.189 20 30 BCEDMO C[N@@H+](CC1(CC#N)CC1)[C@@H]1COC[C@H]1O ZINC000708745093 711970684 /nfs/dbraw/zinc/97/06/84/711970684.db2.gz DSYZKQDBISKLEL-NXEZZACHSA-N 1 1 210.277 0.372 20 30 BCEDMO C=CC[N@@H+]1CC[C@@H](N(C)C(=O)c2cn(C)nn2)C1 ZINC001033055649 711972854 /nfs/dbraw/zinc/97/28/54/711972854.db2.gz ZPJCFAPMGWLAAH-SNVBAGLBSA-N 1 1 249.318 0.147 20 30 BCEDMO C#CCC[N@@H+]1CC[C@@H](N(C)C(=O)c2ncc[nH]2)C1 ZINC001033065279 711973931 /nfs/dbraw/zinc/97/39/31/711973931.db2.gz 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C#CC[N@@H+]1CCC[C@@H](NC(=O)c2cn(C)cn2)C1 ZINC000923567987 712341110 /nfs/dbraw/zinc/34/11/10/712341110.db2.gz CXEFKNMAUQPGSX-LLVKDONJSA-N 1 1 246.314 0.248 20 30 BCEDMO C=CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2ncc[nH]2)C1 ZINC001079670825 712350166 /nfs/dbraw/zinc/35/01/66/712350166.db2.gz IOQAOOYOYRBDRQ-NXEZZACHSA-N 1 1 234.303 0.646 20 30 BCEDMO C=CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)Cc2c[nH]cn2)C1 ZINC001080518202 712353171 /nfs/dbraw/zinc/35/31/71/712353171.db2.gz HYFHKPXVWXQHRL-ZYHUDNBSSA-N 1 1 248.330 0.575 20 30 BCEDMO C=CC[N@H+]1C[C@@H](C)[C@H](NC(=O)Cc2cnc[nH]2)C1 ZINC001080518202 712353172 /nfs/dbraw/zinc/35/31/72/712353172.db2.gz HYFHKPXVWXQHRL-ZYHUDNBSSA-N 1 1 248.330 0.575 20 30 BCEDMO C=CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)Cc2cnc[nH]2)C1 ZINC001080518202 712353173 /nfs/dbraw/zinc/35/31/73/712353173.db2.gz HYFHKPXVWXQHRL-ZYHUDNBSSA-N 1 1 248.330 0.575 20 30 BCEDMO CC[C@H](CO)[N@@H+](C)CCO[C@@H](C)C#N ZINC000379068696 712369751 /nfs/dbraw/zinc/36/97/51/712369751.db2.gz YBHQCVIDDUQBGO-VHSXEESVSA-N 1 1 200.282 0.618 20 30 BCEDMO C#CCCCS(=O)(=O)NC[C@H]1CC[N@H+]1C ZINC000712303939 712395060 /nfs/dbraw/zinc/39/50/60/712395060.db2.gz LBKRIFOVKROSLJ-SNVBAGLBSA-N 1 1 230.333 0.023 20 30 BCEDMO C#CCCCS(=O)(=O)NC[C@H]1CC[N@@H+]1C ZINC000712303939 712395061 /nfs/dbraw/zinc/39/50/61/712395061.db2.gz LBKRIFOVKROSLJ-SNVBAGLBSA-N 1 1 230.333 0.023 20 30 BCEDMO C=CCCS(=O)(=O)NC[C@@H]1CC[N@H+]1C ZINC000712304611 712395308 /nfs/dbraw/zinc/39/53/08/712395308.db2.gz SFNXXKVPVKNPEU-VIFPVBQESA-N 1 1 218.322 0.186 20 30 BCEDMO C=CCCS(=O)(=O)NC[C@@H]1CC[N@@H+]1C ZINC000712304611 712395309 /nfs/dbraw/zinc/39/53/09/712395309.db2.gz SFNXXKVPVKNPEU-VIFPVBQESA-N 1 1 218.322 0.186 20 30 BCEDMO C=CCCS(=O)(=O)NC[C@@H]1CC[N@H+]1CC ZINC000712303916 712395424 /nfs/dbraw/zinc/39/54/24/712395424.db2.gz JKXWMVVATNPWNM-JTQLQIEISA-N 1 1 232.349 0.576 20 30 BCEDMO C=CCCS(=O)(=O)NC[C@@H]1CC[N@@H+]1CC ZINC000712303916 712395425 /nfs/dbraw/zinc/39/54/25/712395425.db2.gz JKXWMVVATNPWNM-JTQLQIEISA-N 1 1 232.349 0.576 20 30 BCEDMO C[N@H+]1CC[C@@H]1CNc1cc(C#N)cnn1 ZINC000712591794 712435583 /nfs/dbraw/zinc/43/55/83/712435583.db2.gz NATWKDVEPJSXLU-SECBINFHSA-N 1 1 203.249 0.464 20 30 BCEDMO C[N@@H+]1CC[C@H]1CNc1nccnc1C#N ZINC000712571011 712447398 /nfs/dbraw/zinc/44/73/98/712447398.db2.gz UJLVUGRADWGWNR-QMMMGPOBSA-N 1 1 203.249 0.464 20 30 BCEDMO C[N@H+]1CC[C@H]1CNc1nccnc1C#N ZINC000712571011 712447399 /nfs/dbraw/zinc/44/73/99/712447399.db2.gz UJLVUGRADWGWNR-QMMMGPOBSA-N 1 1 203.249 0.464 20 30 BCEDMO Cc1cc(C#N)nc(NC[C@H]2CC[N@@H+]2C)n1 ZINC000712576597 712448352 /nfs/dbraw/zinc/44/83/52/712448352.db2.gz AJOUVEBJSGHTTF-SNVBAGLBSA-N 1 1 217.276 0.773 20 30 BCEDMO CCc1[nH+]c(C)cn1CC(=O)NCCC#N ZINC000715096376 712508461 /nfs/dbraw/zinc/50/84/61/712508461.db2.gz GSSDIDXUSQNERV-UHFFFAOYSA-N 1 1 220.276 0.784 20 30 BCEDMO C#CCNC(=O)C[N@H+](C(C)C)[C@@H]1CCOC1 ZINC000812861205 712587015 /nfs/dbraw/zinc/58/70/15/712587015.db2.gz KVKLLBJAPPTOLM-LLVKDONJSA-N 1 1 224.304 0.235 20 30 BCEDMO C#Cc1cnc(N2CC[NH+](C3CC3)CC2)nc1 ZINC000827484196 712593536 /nfs/dbraw/zinc/59/35/36/712593536.db2.gz QDALHXKBCHPDJI-UHFFFAOYSA-N 1 1 228.299 0.742 20 30 BCEDMO C#CC[N@@H+]1CCC[C@@H](Nc2ccc(C#N)nn2)C1 ZINC000884611841 712648009 /nfs/dbraw/zinc/64/80/09/712648009.db2.gz WJAKZNJUVPTFFJ-GFCCVEGCSA-N 1 1 241.298 0.858 20 30 BCEDMO C#CC[N@H+]1CCC[C@@H](Nc2ccc(C#N)nn2)C1 ZINC000884611841 712648010 /nfs/dbraw/zinc/64/80/10/712648010.db2.gz WJAKZNJUVPTFFJ-GFCCVEGCSA-N 1 1 241.298 0.858 20 30 BCEDMO C[NH+](C)CC#CCNC(=O)c1ncccc1O ZINC000717679431 712664409 /nfs/dbraw/zinc/66/44/09/712664409.db2.gz IPLYJXMMYATZMH-UHFFFAOYSA-N 1 1 233.271 0.082 20 30 BCEDMO C#CC[C@H](CO)[NH2+]Cc1cn(CCC)nn1 ZINC000717841293 712691687 /nfs/dbraw/zinc/69/16/87/712691687.db2.gz RGPWDOKLGVISMV-SNVBAGLBSA-N 1 1 222.292 0.162 20 30 BCEDMO C[N@H+]1CC[C@H]1CNC(=O)Nc1ccnc(C#N)c1 ZINC000932158550 712716682 /nfs/dbraw/zinc/71/66/82/712716682.db2.gz KUKYPKMGKIMDQI-NSHDSACASA-N 1 1 245.286 0.779 20 30 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20 30 BCEDMO COC(=O)[C@@](C)(O)C[N@@H+](C[C@H](C)C#N)C1CC1 ZINC000343717164 353957277 /nfs/dbraw/zinc/95/72/77/353957277.db2.gz RQPGDJXVDIJMGB-SKDRFNHKSA-N 1 1 240.303 0.534 20 30 BCEDMO N#CC1(C[N@@H+]2C[C@@H]3CC[C@@H](O)[C@@H]3C2)CC1 ZINC000344051523 354123588 /nfs/dbraw/zinc/12/35/88/354123588.db2.gz IEDQQHXEBVMKRR-HBNTYKKESA-N 1 1 206.289 0.993 20 30 BCEDMO C=CCNC(=O)[C@H](C)[N@H+]1CC[C@H](OC)C1 ZINC000267620980 166388821 /nfs/dbraw/zinc/38/88/21/166388821.db2.gz DPTWQLXBVTXHNM-UWVGGRQHSA-N 1 1 212.293 0.398 20 30 BCEDMO C=CCNC(=O)C[N@@H+]1CC[C@@H](CO)C[C@@H]1C ZINC000344120972 354144495 /nfs/dbraw/zinc/14/44/95/354144495.db2.gz DHEJTHLSOUCFRH-WDEREUQCSA-N 1 1 226.320 0.381 20 30 BCEDMO CCC[C@]1(CO)CC[N@@H+](CC(=O)NCC#N)C1 ZINC000344235418 354186538 /nfs/dbraw/zinc/18/65/38/354186538.db2.gz LCCZUTPKNZHCNV-LBPRGKRZSA-N 1 1 239.319 0.111 20 30 BCEDMO N#CCCCNC(=O)N1CC[NH+](C2CC2)CC1 ZINC000331427849 134000283 /nfs/dbraw/zinc/00/02/83/134000283.db2.gz GBHRECYVPNLCEV-UHFFFAOYSA-N 1 1 236.319 0.780 20 30 BCEDMO COCC[NH2+][C@@H](C(N)=O)c1ccc(C#N)cc1 ZINC000053256731 358485101 /nfs/dbraw/zinc/48/51/01/358485101.db2.gz GBHCFKYQFCSXRP-LLVKDONJSA-N 1 1 233.271 0.321 20 30 BCEDMO C=CCCC[N@@H+]1CCC[C@@H](CS(N)(=O)=O)C1 ZINC000344536528 354284808 /nfs/dbraw/zinc/28/48/08/354284808.db2.gz JAKQGAHNDVZTBC-LLVKDONJSA-N 1 1 246.376 0.953 20 30 BCEDMO C=CCCC[N@@H+]1CC[C@H](NS(C)(=O)=O)C1 ZINC000344506503 354290025 /nfs/dbraw/zinc/29/00/25/354290025.db2.gz CCMYGJYWJJZUMQ-JTQLQIEISA-N 1 1 232.349 0.576 20 30 BCEDMO C=CCCCNC(=O)[C@H](C)N1CC[NH+](C)CC1 ZINC000344470803 354267725 /nfs/dbraw/zinc/26/77/25/354267725.db2.gz WUJBCTLQOXHETO-LBPRGKRZSA-N 1 1 239.363 0.705 20 30 BCEDMO N#Cc1ccc(C[N@@H+]2CC[C@@H](NC(N)=O)C2)cc1 ZINC000270623420 181104887 /nfs/dbraw/zinc/10/48/87/181104887.db2.gz KHCNJYXBORRJJP-GFCCVEGCSA-N 1 1 244.298 0.801 20 30 BCEDMO N#Cc1ccc(C[N@@H+]2CC[C@@H](C(N)=O)C2)o1 ZINC000157122589 181105144 /nfs/dbraw/zinc/10/51/44/181105144.db2.gz WZVTWLCYBDCFHN-MRVPVSSYSA-N 1 1 219.244 0.458 20 30 BCEDMO N#Cc1ccc(C[N@H+]2CC[C@@H]3C(=O)NC[C@H]3C2)o1 ZINC000368214248 181105165 /nfs/dbraw/zinc/10/51/65/181105165.db2.gz FBTLWYNPHPBSFT-CABZTGNLSA-N 1 1 245.282 0.719 20 30 BCEDMO N#Cc1ccc(C[N@H+]2CC[C@H]3C(=O)NC[C@@H]3C2)o1 ZINC000368214247 181105650 /nfs/dbraw/zinc/10/56/50/181105650.db2.gz FBTLWYNPHPBSFT-BXKDBHETSA-N 1 1 245.282 0.719 20 30 BCEDMO N#Cc1ccc(C[NH2+]CC(=O)NCC2CC2)o1 ZINC000180396484 181107029 /nfs/dbraw/zinc/10/70/29/181107029.db2.gz AECUBBSKLCIZNY-UHFFFAOYSA-N 1 1 233.271 0.767 20 30 BCEDMO C[N@H+]1CCC[C@H]1C(=O)N[C@]1(C#N)CC1(C)C ZINC000334630633 354373536 /nfs/dbraw/zinc/37/35/36/354373536.db2.gz MNVBGUZOVLFGFR-CABZTGNLSA-N 1 1 221.304 0.889 20 30 BCEDMO C=C(C)C[N@H+]1CC[C@@H]2OCC(=O)N[C@H]2C1 ZINC000334645859 354435630 /nfs/dbraw/zinc/43/56/30/354435630.db2.gz OOSWUJHBTPZNRJ-UWVGGRQHSA-N 1 1 210.277 0.152 20 30 BCEDMO C=CCN1CC[C@@H]([N@@H+]2CC[C@H](O)C2(C)C)C1=O ZINC000334695413 354486763 /nfs/dbraw/zinc/48/67/63/354486763.db2.gz 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1 234.299 0.735 20 30 BCEDMO N#Cc1ccccc1C[N@H+]1CC[C@H](NC(N)=O)C1 ZINC000270659593 181145932 /nfs/dbraw/zinc/14/59/32/181145932.db2.gz QIULTOHJWKDQAW-LBPRGKRZSA-N 1 1 244.298 0.801 20 30 BCEDMO N#Cc1ccccc1C[N@@H+]1CC[C@H](NC(N)=O)C1 ZINC000270659593 181145934 /nfs/dbraw/zinc/14/59/34/181145934.db2.gz QIULTOHJWKDQAW-LBPRGKRZSA-N 1 1 244.298 0.801 20 30 BCEDMO C[C@H](C(=O)NC1(C#N)CCC1)[N@@H+]1CC[C@@H](O)C1 ZINC000346236052 354875293 /nfs/dbraw/zinc/87/52/93/354875293.db2.gz AMYSIPYPTVQZOC-NXEZZACHSA-N 1 1 237.303 0.004 20 30 BCEDMO C[C@H](C(=O)NC1(C#N)CCC1)[N@H+]1CC[C@@H](O)C1 ZINC000346236052 354875296 /nfs/dbraw/zinc/87/52/96/354875296.db2.gz AMYSIPYPTVQZOC-NXEZZACHSA-N 1 1 237.303 0.004 20 30 BCEDMO C=CCC[C@@H](O)C[N@H+]1CCN2C(=O)CC[C@H]2C1 ZINC000346456371 354948737 /nfs/dbraw/zinc/94/87/37/354948737.db2.gz OLRFKFFSPKTCDF-NWDGAFQWSA-N 1 1 238.331 0.620 20 30 BCEDMO C=CCNC(=O)C[N@H+]1CCC[C@H]1[C@H]1CCCO1 ZINC000366952584 355012451 /nfs/dbraw/zinc/01/24/51/355012451.db2.gz 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355596708 /nfs/dbraw/zinc/59/67/08/355596708.db2.gz MBUDSAMGVQNNEJ-SECBINFHSA-N 1 1 225.292 0.483 20 30 BCEDMO N#Cc1ccc(C[N@H+]2CC[C@H](NC(N)=O)C2)nc1 ZINC000582188950 355694611 /nfs/dbraw/zinc/69/46/11/355694611.db2.gz ASUFDGWAJUVTRS-NSHDSACASA-N 1 1 245.286 0.196 20 30 BCEDMO N#Cc1ccc(C[N@@H+]2CC[C@H](NC(N)=O)C2)nc1 ZINC000582188950 355694613 /nfs/dbraw/zinc/69/46/13/355694613.db2.gz ASUFDGWAJUVTRS-NSHDSACASA-N 1 1 245.286 0.196 20 30 BCEDMO CC#CCNC(=O)N[C@H]1CC[N@H+]2CCCC[C@H]12 ZINC000335887096 355678720 /nfs/dbraw/zinc/67/87/20/355678720.db2.gz BTJGVPDWHBDRCQ-NWDGAFQWSA-N 1 1 235.331 0.936 20 30 BCEDMO C=C[C@H](CO)[NH2+]Cc1cc2c(cn1)OCCO2 ZINC000639328105 355734101 /nfs/dbraw/zinc/73/41/01/355734101.db2.gz VFULVYJSIVBNEB-SECBINFHSA-N 1 1 236.271 0.489 20 30 BCEDMO C[N@@H+]1CCO[C@@H](C(=O)NCCC2(O)CCC2)C1 ZINC000329147375 355899759 /nfs/dbraw/zinc/89/97/59/355899759.db2.gz OYPAMOYXGLDXNG-SNVBAGLBSA-N 1 1 242.319 0.579 20 30 BCEDMO C[N@H+]1CCO[C@@H](C(=O)NCCC2(O)CCC2)C1 ZINC000329147375 355899762 /nfs/dbraw/zinc/89/97/62/355899762.db2.gz OYPAMOYXGLDXNG-SNVBAGLBSA-N 1 1 242.319 0.579 20 30 BCEDMO C#CCN1CCC[C@H](C[NH+]2CCN(C)CC2)C1 ZINC000367117784 355956979 /nfs/dbraw/zinc/95/69/79/355956979.db2.gz SWCZMQSYNVBYOY-AWEZNQCLSA-N 1 1 235.375 0.579 20 30 BCEDMO CC(=O)N1CC[N@H+](CCCC#N)[C@H](C)C1 ZINC000336070268 134071343 /nfs/dbraw/zinc/07/13/43/134071343.db2.gz GVGPSVMNCIZBJA-SNVBAGLBSA-N 1 1 209.293 0.843 20 30 BCEDMO CC(=O)N1CC[N@@H+](CCCC#N)[C@H](C)C1 ZINC000336070268 134071344 /nfs/dbraw/zinc/07/13/44/134071344.db2.gz GVGPSVMNCIZBJA-SNVBAGLBSA-N 1 1 209.293 0.843 20 30 BCEDMO C[C@H]1C[N@@H+](CCCSCC#N)C[C@H]1O ZINC000351806593 356088049 /nfs/dbraw/zinc/08/80/49/356088049.db2.gz FWSKMKZQDBENOJ-VHSXEESVSA-N 1 1 214.334 0.946 20 30 BCEDMO C=C[C@@H]1OCC[C@H]1NC(=O)NCC(F)(F)C[NH3+] ZINC000418261583 192009343 /nfs/dbraw/zinc/00/93/43/192009343.db2.gz YSQKAMUUPZKYKR-SFYZADRCSA-N 1 1 249.261 0.223 20 30 BCEDMO C[N@@H+]1CCO[C@H](C(=O)NC[C@]2(C)CCOC2)C1 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ZINC000491430583 388294294 /nfs/dbraw/zinc/29/42/94/388294294.db2.gz YOTNMPFSNACJGO-UHFFFAOYSA-N 1 1 230.271 0.061 20 30 BCEDMO C#CC[N@@H+](C)CCn1nc2ccccn2c1=O ZINC000491430583 388294295 /nfs/dbraw/zinc/29/42/95/388294295.db2.gz YOTNMPFSNACJGO-UHFFFAOYSA-N 1 1 230.271 0.061 20 30 BCEDMO C#CCN(CC#CC)C(=O)NCC(F)(F)C[NH3+] ZINC000491441271 388294707 /nfs/dbraw/zinc/29/47/07/388294707.db2.gz VCEIVTQMNQZRPK-UHFFFAOYSA-N 1 1 243.257 0.249 20 30 BCEDMO C#CCN(C)CCCNC(=[NH2+])NCC(=C)C ZINC000491454444 388295770 /nfs/dbraw/zinc/29/57/70/388295770.db2.gz YWVNISYPHKSTLJ-UHFFFAOYSA-N 1 1 222.336 0.632 20 30 BCEDMO C#CC[N@@H+](CC#CC)CC1(C(=O)OC)CC1 ZINC000491474517 388297007 /nfs/dbraw/zinc/29/70/07/388297007.db2.gz NNBDJRXWCMMWSJ-UHFFFAOYSA-N 1 1 219.284 0.898 20 30 BCEDMO C#CCn1ccnc1C=NNc1cc[nH+]cc1 ZINC000491473939 388297194 /nfs/dbraw/zinc/29/71/94/388297194.db2.gz IUEWCKONDWGYPT-UHFFFAOYSA-N 1 1 225.255 0.779 20 30 BCEDMO C#CCNC(=O)CCN(C)C[C@@H]1CCC[N@H+]1C ZINC000491475310 388297542 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388307553 /nfs/dbraw/zinc/30/75/53/388307553.db2.gz CLLVBORURNWCHH-NSHDSACASA-N 1 1 236.319 0.400 20 30 BCEDMO C#C[C@H]1COCCN1CCCn1cc[nH+]c1C ZINC000491664175 388309113 /nfs/dbraw/zinc/30/91/13/388309113.db2.gz QLMDMFZUZBOTQH-ZDUSSCGKSA-N 1 1 233.315 0.916 20 30 BCEDMO C#CCNC(=O)CC[N@@H+]1CCC[C@@H]([C@H](C)O)C1 ZINC000491671942 388309801 /nfs/dbraw/zinc/30/98/01/388309801.db2.gz OIDLOUUCCQVANQ-NWDGAFQWSA-N 1 1 238.331 0.219 20 30 BCEDMO C#C[C@@H](C)[N@@H+](C)CCCN1CCCC1=O ZINC000491677651 388310152 /nfs/dbraw/zinc/31/01/52/388310152.db2.gz RDXBAJDEINNTPC-LLVKDONJSA-N 1 1 208.305 0.952 20 30 BCEDMO C#C[C@H]1COCCN1C(=O)[C@H](C)Cc1cnc[nH]1 ZINC000491691139 388311246 /nfs/dbraw/zinc/31/12/46/388311246.db2.gz NXXRXSAMQSPSMS-PWSUYJOCSA-N 1 1 247.298 0.449 20 30 BCEDMO C#C[C@H](C)[N@@H+](C)CCCN1CCOCC1 ZINC000491695907 388311801 /nfs/dbraw/zinc/31/18/01/388311801.db2.gz IFVUICLOMGCGPR-LBPRGKRZSA-N 1 1 210.321 0.662 20 30 BCEDMO C#CCN(C)C(=O)NCC[N@H+](CC)CCC ZINC000491702025 388312956 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ZINC000491121443 388270142 /nfs/dbraw/zinc/27/01/42/388270142.db2.gz QYBPQRGGHSGENE-RYUDHWBXSA-N 1 1 237.347 0.150 20 30 BCEDMO C#C[C@@H](C)[N@H+](C)C[C@H]1CCCS(=O)(=O)C1 ZINC000491122757 388270677 /nfs/dbraw/zinc/27/06/77/388270677.db2.gz XNXQMFRCNLHLDC-GHMZBOCLSA-N 1 1 229.345 0.765 20 30 BCEDMO C#C[C@@H](C)[N@@H+](C)C[C@H]1CCCS(=O)(=O)C1 ZINC000491122757 388270680 /nfs/dbraw/zinc/27/06/80/388270680.db2.gz XNXQMFRCNLHLDC-GHMZBOCLSA-N 1 1 229.345 0.765 20 30 BCEDMO C#C[C@H](C)N(C)CC#CC[N@H+](C)[C@@H](C)C#C ZINC000491121368 388270994 /nfs/dbraw/zinc/27/09/94/388270994.db2.gz QKKSHFFTNDXOSP-KBPBESRZSA-N 1 1 216.328 0.897 20 30 BCEDMO C#CCNC(=O)NC[C@@H]1CCC[N@@H+]1CCC ZINC000491179858 388274783 /nfs/dbraw/zinc/27/47/83/388274783.db2.gz IFZONGNAQPRSMQ-NSHDSACASA-N 1 1 223.320 0.793 20 30 BCEDMO C#CC(C)(C)[N@H+](C)C[C@@H]1CN(C)C(=O)O1 ZINC000491201759 388276246 /nfs/dbraw/zinc/27/62/46/388276246.db2.gz JCSLOSACRHMKFK-VIFPVBQESA-N 1 1 210.277 0.781 20 30 BCEDMO C#CCNC(=O)CC[N@H+]1C[C@H](C)C[C@H]1C ZINC000491203653 388277370 /nfs/dbraw/zinc/27/73/70/388277370.db2.gz YFJCGKGIVPNGRW-GHMZBOCLSA-N 1 1 208.305 0.856 20 30 BCEDMO C[C@@H](O)C[N@@H+](C)C[C@@H](O)c1ccc(C#N)cc1 ZINC000225884803 388344698 /nfs/dbraw/zinc/34/46/98/388344698.db2.gz LWNXRPAUIMMFEG-ZWNOBZJWSA-N 1 1 234.299 0.904 20 30 BCEDMO C=C[C@H](O)C(=O)N[C@@H](C)C[N@H+]1CCC[C@@H](C)C1 ZINC000646741761 388451714 /nfs/dbraw/zinc/45/17/14/388451714.db2.gz HYOHLEXSMMEDAI-WOPDTQHZSA-N 1 1 240.347 0.770 20 30 BCEDMO C=C(C)[C@H](CO)[N@@H+](CC)CC(=O)N(C)C ZINC000649245396 388467762 /nfs/dbraw/zinc/46/77/62/388467762.db2.gz AOQUDMDMQKKJLC-JTQLQIEISA-N 1 1 214.309 0.334 20 30 BCEDMO C=CC[C@@H](CO)NC(=O)[C@@H]1CC[N@@H+](C)[C@@H]1C ZINC000648861217 388473557 /nfs/dbraw/zinc/47/35/57/388473557.db2.gz QWDGTLHXDYDEIE-OUAUKWLOSA-N 1 1 226.320 0.380 20 30 BCEDMO C=CC[C@H](CO)NC(=O)[C@@H]1CC[N@@H+](C)[C@@H]1C ZINC000648861216 388474511 /nfs/dbraw/zinc/47/45/11/388474511.db2.gz QWDGTLHXDYDEIE-GMTAPVOTSA-N 1 1 226.320 0.380 20 30 BCEDMO COC(=O)[C@H]1CC[N@@H+](CCOCCC#N)C1 ZINC000338930076 388477909 /nfs/dbraw/zinc/47/79/09/388477909.db2.gz UOLOJQXTSSKCNO-JTQLQIEISA-N 1 1 226.276 0.412 20 30 BCEDMO C[C@]1(O)CCC[N@@H+](CCOCCC#N)C1 ZINC000339060371 388479824 /nfs/dbraw/zinc/47/98/24/388479824.db2.gz QWRSFGKQFPMJPC-NSHDSACASA-N 1 1 212.293 0.763 20 30 BCEDMO C=CCOCCC[N@@H+]1CC[C@H](CO)[C@@H](O)C1 ZINC000517199408 388541973 /nfs/dbraw/zinc/54/19/73/388541973.db2.gz UJRVPQAMWHKPIM-NEPJUHHUSA-N 1 1 229.320 0.254 20 30 BCEDMO C=CCOCCC[N@@H+]1CC[C@H](CO)[C@H](O)C1 ZINC000517199411 388542728 /nfs/dbraw/zinc/54/27/28/388542728.db2.gz UJRVPQAMWHKPIM-VXGBXAGGSA-N 1 1 229.320 0.254 20 30 BCEDMO CC#CCNC(=O)NCC[N@@H+](C)C(C)C ZINC000135343641 388492556 /nfs/dbraw/zinc/49/25/56/388492556.db2.gz WNTLGBPCSMQUJY-UHFFFAOYSA-N 1 1 211.309 0.649 20 30 BCEDMO Cc1nccn1CCC[N@H+](C)CC(=O)NCC#N ZINC000136310990 388530353 /nfs/dbraw/zinc/53/03/53/388530353.db2.gz PITUCENDMWIIBO-UHFFFAOYSA-N 1 1 249.318 0.153 20 30 BCEDMO C[C@H](O)C[N@@H+](CCO)Cc1ccc(CC#N)cc1 ZINC000351949004 388535324 /nfs/dbraw/zinc/53/53/24/388535324.db2.gz KQTKBFNBDFTUQW-LBPRGKRZSA-N 1 1 248.326 0.928 20 30 BCEDMO C#CC[N@H+](C)CCCNc1ccnc(N(C)C)n1 ZINC000328296530 388593746 /nfs/dbraw/zinc/59/37/46/388593746.db2.gz SXXMDIIIBISSOU-UHFFFAOYSA-N 1 1 247.346 0.910 20 30 BCEDMO C[N@@H+](C[C@H](O)COc1cccnc1C#N)C1CC1 ZINC000357450708 388615193 /nfs/dbraw/zinc/61/51/93/388615193.db2.gz INMNDQXFZHAHKA-NSHDSACASA-N 1 1 247.298 0.787 20 30 BCEDMO C=CC[C@@H](CO)NC(=O)[C@H]1CC[N@@H+](C)[C@@H](C)C1 ZINC000521128248 388563065 /nfs/dbraw/zinc/56/30/65/388563065.db2.gz VRLXHPWAVCHSJV-SRVKXCTJSA-N 1 1 240.347 0.770 20 30 BCEDMO CC#CCC[N@@H+]1C[C@](C)(CO)[C@](C)(CO)C1 ZINC000528754283 388565894 /nfs/dbraw/zinc/56/58/94/388565894.db2.gz ITLQYLVDWSPZAQ-BETUJISGSA-N 1 1 225.332 0.713 20 30 BCEDMO CC#CC[N@@H+]1C[C@](C)(CO)[C@](C)(CO)C1 ZINC000528752745 388566017 /nfs/dbraw/zinc/56/60/17/388566017.db2.gz QATFOWKJPISYIY-TXEJJXNPSA-N 1 1 211.305 0.323 20 30 BCEDMO C[C@]1(CO)C[N@H+](CCCC#N)C[C@@]1(C)CO ZINC000528749918 388566394 /nfs/dbraw/zinc/56/63/94/388566394.db2.gz ZRWRTHZANBGQQL-TXEJJXNPSA-N 1 1 226.320 0.603 20 30 BCEDMO COCC#CC[N@@H+]1CCC[C@@H]1c1ccc(=O)[nH]n1 ZINC000528795171 388574812 /nfs/dbraw/zinc/57/48/12/388574812.db2.gz RWCCKSABJGNKCC-GFCCVEGCSA-N 1 1 247.298 0.969 20 30 BCEDMO COCC#CC[N@H+]1CCC[C@@H]1c1ccc(=O)[nH]n1 ZINC000528795171 388574814 /nfs/dbraw/zinc/57/48/14/388574814.db2.gz RWCCKSABJGNKCC-GFCCVEGCSA-N 1 1 247.298 0.969 20 30 BCEDMO CNC(=O)[C@@H](C)C[N@@H+](C)CCCCC#N ZINC000081530033 388581358 /nfs/dbraw/zinc/58/13/58/388581358.db2.gz TVNRGTMHSRDNRB-JTQLQIEISA-N 1 1 211.309 0.994 20 30 BCEDMO CN(c1ccc(C#N)nn1)[C@@H]1CCC[N@@H+](C)C1 ZINC000301886875 388616681 /nfs/dbraw/zinc/61/66/81/388616681.db2.gz QMTHENHKICVKFG-LLVKDONJSA-N 1 1 231.303 0.879 20 30 BCEDMO C=CCNC(=O)NC(=O)C[N@@H+]1CC[C@@H](CC)C1 ZINC000125088433 388668791 /nfs/dbraw/zinc/66/87/91/388668791.db2.gz KRCUWGXYUXLDNL-SNVBAGLBSA-N 1 1 239.319 0.730 20 30 BCEDMO CC[N@H+]1CCC[C@@H]1CNC(=O)NC[C@H](C)C#N ZINC000248443615 388680486 /nfs/dbraw/zinc/68/04/86/388680486.db2.gz LNURTVRZKVUGND-GHMZBOCLSA-N 1 1 238.335 0.930 20 30 BCEDMO C[C@@H](Nc1ccc(C#N)nn1)[C@@H]1C[N@H+](C)CCO1 ZINC000301981140 388618605 /nfs/dbraw/zinc/61/86/05/388618605.db2.gz XUQMUZQXRNUPBJ-KOLCDFICSA-N 1 1 247.302 0.479 20 30 BCEDMO C[C@@H](Nc1ccc(C#N)nn1)[C@@H]1C[N@@H+](C)CCO1 ZINC000301981140 388618607 /nfs/dbraw/zinc/61/86/07/388618607.db2.gz XUQMUZQXRNUPBJ-KOLCDFICSA-N 1 1 247.302 0.479 20 30 BCEDMO C=CC[N@H+](C)C[C@@H]1CCCS(=O)(=O)C1 ZINC000342166053 135251202 /nfs/dbraw/zinc/25/12/02/135251202.db2.gz LXSUGYMOHJNXTH-JTQLQIEISA-N 1 1 217.334 0.929 20 30 BCEDMO C=CCNC(=O)CN[C@@H]1C[C@H](C)[N@H+](C)C[C@@H]1C ZINC000246223571 388624762 /nfs/dbraw/zinc/62/47/62/388624762.db2.gz DQSFSSMYKKWQIA-SDDRHHMPSA-N 1 1 239.363 0.607 20 30 BCEDMO C=CCN(CCOC)C(=O)[C@@H]1CC[N@@H+](C)C1 ZINC000551866723 388643500 /nfs/dbraw/zinc/64/35/00/388643500.db2.gz TULZNICBQSYWBC-LLVKDONJSA-N 1 1 226.320 0.599 20 30 BCEDMO C=CC[N@@H+](CCOC)CCN1CCOC[C@H]1C ZINC000192821741 388685661 /nfs/dbraw/zinc/68/56/61/388685661.db2.gz SFSWDCZBJVWYJD-CYBMUJFWSA-N 1 1 242.363 0.842 20 30 BCEDMO C=C(CC)C[N@H+]1CC[C@H](S(=O)(=O)NC)C1 ZINC000539114394 388748772 /nfs/dbraw/zinc/74/87/72/388748772.db2.gz DKEXOBTWKDTCHX-JTQLQIEISA-N 1 1 232.349 0.576 20 30 BCEDMO CO[C@@H]1C[N@H+](Cc2ccc(C#N)s2)C[C@H]1O ZINC000449570973 388751596 /nfs/dbraw/zinc/75/15/96/388751596.db2.gz JEVMGTLJLPKEEV-GHMZBOCLSA-N 1 1 238.312 0.811 20 30 BCEDMO CO[C@@H]1C[N@@H+](Cc2ccc(C#N)s2)C[C@H]1O ZINC000449570973 388751600 /nfs/dbraw/zinc/75/16/00/388751600.db2.gz JEVMGTLJLPKEEV-GHMZBOCLSA-N 1 1 238.312 0.811 20 30 BCEDMO C=CCC[C@H](O)C[N@H+](C[C@@H](C)O)[C@@H](C)CO ZINC000248988975 388702954 /nfs/dbraw/zinc/70/29/54/388702954.db2.gz WUEWXPXHYPTSNV-TUAOUCFPSA-N 1 1 231.336 0.377 20 30 BCEDMO C=CCC[C@H](O)C[N@H+](C[C@H](C)O)[C@@H](C)CO ZINC000248988973 388703140 /nfs/dbraw/zinc/70/31/40/388703140.db2.gz WUEWXPXHYPTSNV-SRVKXCTJSA-N 1 1 231.336 0.377 20 30 BCEDMO C=CCC[C@H](O)C[N@H+](C[C@@H](C)O)[C@H](C)CO ZINC000248988977 388703473 /nfs/dbraw/zinc/70/34/73/388703473.db2.gz WUEWXPXHYPTSNV-UTUOFQBUSA-N 1 1 231.336 0.377 20 30 BCEDMO CC#CCN1CC[N@@H+](C[C@H](C)O)C[C@@H]1C ZINC000249479389 388722997 /nfs/dbraw/zinc/72/29/97/388722997.db2.gz AVODBDAZNCGABV-RYUDHWBXSA-N 1 1 210.321 0.397 20 30 BCEDMO C[C@@H]1CC[N@@H+](CCNC(=O)c2ccc(C#N)[nH]2)C1 ZINC000533098551 388723540 /nfs/dbraw/zinc/72/35/40/388723540.db2.gz VCGPMOXCDKYZGC-SNVBAGLBSA-N 1 1 246.314 0.958 20 30 BCEDMO C=C(C)CN1CC[N@H+](C[C@H](C)O)C[C@H]1C ZINC000249514698 388726072 /nfs/dbraw/zinc/72/60/72/388726072.db2.gz PVUOTTHPMNOUIS-NEPJUHHUSA-N 1 1 212.337 0.949 20 30 BCEDMO C=C(C)C[N@H+]1CCN(C[C@H](C)O)C[C@H]1C ZINC000249514698 388726074 /nfs/dbraw/zinc/72/60/74/388726074.db2.gz PVUOTTHPMNOUIS-NEPJUHHUSA-N 1 1 212.337 0.949 20 30 BCEDMO C=C(C)C[N@@H+]1CCN(C[C@H](C)O)C[C@H]1C ZINC000249514698 388726077 /nfs/dbraw/zinc/72/60/77/388726077.db2.gz PVUOTTHPMNOUIS-NEPJUHHUSA-N 1 1 212.337 0.949 20 30 BCEDMO C=CCC[C@H](O)C[N@@H+]1CC[C@H](C)C[C@@H]1C(N)=O ZINC000249544237 388726768 /nfs/dbraw/zinc/72/67/68/388726768.db2.gz FVDAVLYMJBZAAD-SDDRHHMPSA-N 1 1 240.347 0.899 20 30 BCEDMO C=CCC[C@H](O)C[N@@H+]1CCN(C)C(=O)[C@@H]1C ZINC000249547510 388727559 /nfs/dbraw/zinc/72/75/59/388727559.db2.gz GPLKGTLCXAVSKH-QWRGUYRKSA-N 1 1 226.320 0.476 20 30 BCEDMO C=CCC[C@H](O)C[N@H+]1CCN(C)C(=O)[C@@H]1C ZINC000249547510 388727560 /nfs/dbraw/zinc/72/75/60/388727560.db2.gz GPLKGTLCXAVSKH-QWRGUYRKSA-N 1 1 226.320 0.476 20 30 BCEDMO C=CC[N@H+](C)C[C@H](O)CN1CCCC1=O ZINC000127615702 388728456 /nfs/dbraw/zinc/72/84/56/388728456.db2.gz UUGFHCDYMLLYDO-JTQLQIEISA-N 1 1 212.293 0.088 20 30 BCEDMO Cn1c[nH+]cc1CCn1ccnc1C#N ZINC000330714790 388759042 /nfs/dbraw/zinc/75/90/42/388759042.db2.gz ASWDAPAEJCCJIK-UHFFFAOYSA-N 1 1 201.233 0.731 20 30 BCEDMO C[N@@H+](CCO)CCOc1ccccc1C#N ZINC000037899280 388774622 /nfs/dbraw/zinc/77/46/22/388774622.db2.gz SSGCKUUINVCBIS-UHFFFAOYSA-N 1 1 220.272 0.861 20 30 BCEDMO C[C@H]1[C@H](C)[N@@H+](C)CCN1c1cc(C#N)ncn1 ZINC000555804964 388824436 /nfs/dbraw/zinc/82/44/36/388824436.db2.gz YQOSGJJUGAILNR-UWVGGRQHSA-N 1 1 231.303 0.877 20 30 BCEDMO C[C@@H](C#N)CNC(=O)NCC[N@@H+](C)C1CC1 ZINC000541945621 388878435 /nfs/dbraw/zinc/87/84/35/388878435.db2.gz KMRTZKMVUKWZHS-VIFPVBQESA-N 1 1 224.308 0.539 20 30 BCEDMO CN1C[C@H]([NH2+]C[C@H](C#N)CCC#N)CC1=O ZINC000565712964 388964776 /nfs/dbraw/zinc/96/47/76/388964776.db2.gz XYGKYEBFVSCHLX-VHSXEESVSA-N 1 1 220.276 0.250 20 30 BCEDMO C#C[C@@H](C)[NH2+][C@H](C(N)=O)c1ccccc1 ZINC000184695724 533234954 /nfs/dbraw/zinc/23/49/54/533234954.db2.gz FNXHDFLRHHLGKG-KOLCDFICSA-N 1 1 202.257 0.824 20 30 BCEDMO C=C(C)CC[N@H+](C)[C@@H](COC)C(N)=O ZINC000339356708 533485813 /nfs/dbraw/zinc/48/58/13/533485813.db2.gz JEOLVAKKNUUINA-VIFPVBQESA-N 1 1 200.282 0.385 20 30 BCEDMO C=C(C)C[N@H+]1CC[C@H]2OCC(=O)N[C@H]2C1 ZINC000366777824 533513631 /nfs/dbraw/zinc/51/36/31/533513631.db2.gz OOSWUJHBTPZNRJ-VHSXEESVSA-N 1 1 210.277 0.152 20 30 BCEDMO C[C@@H](CCC#N)[N@@H+]1CCN2C(=O)OC[C@H]2C1 ZINC000496691030 533513976 /nfs/dbraw/zinc/51/39/76/533513976.db2.gz MKCORKFZUXLFSY-VHSXEESVSA-N 1 1 223.276 0.815 20 30 BCEDMO C[C@@H](CCC#N)[N@H+]1CCN2C(=O)OC[C@H]2C1 ZINC000496691030 533513978 /nfs/dbraw/zinc/51/39/78/533513978.db2.gz MKCORKFZUXLFSY-VHSXEESVSA-N 1 1 223.276 0.815 20 30 BCEDMO N#Cc1cnccc1N1CC[N@@H+]2CCOC[C@H]2C1 ZINC000372340169 132285791 /nfs/dbraw/zinc/28/57/91/132285791.db2.gz XZXGDNLPXPBGKR-GFCCVEGCSA-N 1 1 244.298 0.474 20 30 BCEDMO N#Cc1cnccc1N1CC[N@H+]2CCOC[C@H]2C1 ZINC000372340169 132285792 /nfs/dbraw/zinc/28/57/92/132285792.db2.gz XZXGDNLPXPBGKR-GFCCVEGCSA-N 1 1 244.298 0.474 20 30 BCEDMO C[NH+]1CCN(c2nccc(C#N)c2[N+](=O)[O-])CC1 ZINC000268443825 132304740 /nfs/dbraw/zinc/30/47/40/132304740.db2.gz DKNQQLIQSWGMFI-UHFFFAOYSA-N 1 1 247.258 0.613 20 30 BCEDMO Cc1nc(N2CC[NH+](CCO)CC2)ccc1C#N ZINC000291726285 132307601 /nfs/dbraw/zinc/30/76/01/132307601.db2.gz XHENNVYYMABURF-UHFFFAOYSA-N 1 1 246.314 0.376 20 30 BCEDMO C[NH+]1CCN(c2cnc(C#N)cn2)CC1 ZINC000070942961 132391349 /nfs/dbraw/zinc/39/13/49/132391349.db2.gz SGYFDIQCUIWHGU-UHFFFAOYSA-N 1 1 203.249 0.100 20 30 BCEDMO C=CCN1CC[C@@H]([N@H+](C)[C@H](CC)CO)C1=O ZINC000295830439 133667578 /nfs/dbraw/zinc/66/75/78/133667578.db2.gz YPLXTTJXVRWWAZ-GHMZBOCLSA-N 1 1 226.320 0.476 20 30 BCEDMO C[N@H+]1CCC[C@@H]1C(=O)N[C@H](C#N)C1CC1 ZINC000335973335 134030393 /nfs/dbraw/zinc/03/03/93/134030393.db2.gz GFKCMUYIEZHMOE-NXEZZACHSA-N 1 1 207.277 0.499 20 30 BCEDMO CN(C(=O)[C@@H]1CC[N@@H+](C)C1)C1(C#N)CCC1 ZINC000335975732 134031480 /nfs/dbraw/zinc/03/14/80/134031480.db2.gz JIEAMFQHWCSWBK-SNVBAGLBSA-N 1 1 221.304 0.843 20 30 BCEDMO C=CCOCC(=O)N1C[C@@H](C)[N@H+](C)C[C@H]1C ZINC000352008073 134035054 /nfs/dbraw/zinc/03/50/54/134035054.db2.gz ZSJWJWWMMFNUSF-GHMZBOCLSA-N 1 1 226.320 0.740 20 30 BCEDMO C=CCOCC(=O)N1C[C@H](C)[N@H+](C)C[C@@H]1C 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C[C@@H]1[C@@H](NC(=O)c2cc(C#N)c[nH]2)CC[N@H+]1C ZINC000902927439 584697757 /nfs/dbraw/zinc/69/77/57/584697757.db2.gz HGSNDWANDZJDFY-SCZZXKLOSA-N 1 1 232.287 0.709 20 30 BCEDMO N#CC1(C[NH2+][C@H]2CCCS(=O)(=O)C2)CCC1 ZINC000903031644 584718633 /nfs/dbraw/zinc/71/86/33/584718633.db2.gz NBQKHYXIBISDNI-JTQLQIEISA-N 1 1 242.344 0.847 20 30 BCEDMO C[N@H+](C[C@@H](O)CN)CC1CCC(C#N)CC1 ZINC000903454056 584772848 /nfs/dbraw/zinc/77/28/48/584772848.db2.gz STTAMVXYWIVHGF-MCIGGMRASA-N 1 1 225.336 0.568 20 30 BCEDMO C[N@@H+](C[C@@H](O)CN)CC1CCC(C#N)CC1 ZINC000903454056 584772849 /nfs/dbraw/zinc/77/28/49/584772849.db2.gz STTAMVXYWIVHGF-MCIGGMRASA-N 1 1 225.336 0.568 20 30 BCEDMO C#CC[N@H+](CC)C[C@H](O)CC1(C#N)CC1 ZINC000859157274 589011261 /nfs/dbraw/zinc/01/12/61/589011261.db2.gz YSSJRLPHAAJRAD-LLVKDONJSA-N 1 1 206.289 0.996 20 30 BCEDMO C#CCCOC(=O)N1CC[C@H]2C[N@H+](C)C[C@@H]21 ZINC000859166898 589012668 /nfs/dbraw/zinc/01/26/68/589012668.db2.gz PDLWRKGKFBQTLW-QWRGUYRKSA-N 1 1 222.288 0.782 20 30 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20 30 BCEDMO C#CCNC(=O)CCN[C@H]1CC[N@@H+]2CCC[C@@H]2C1 ZINC000754795143 585291038 /nfs/dbraw/zinc/29/10/38/585291038.db2.gz LQQLCEMVWYVXTB-QWHCGFSZSA-N 1 1 249.358 0.342 20 30 BCEDMO C#CCNC(=O)CCN[C@H]1CC[N@H+]2CCC[C@@H]2C1 ZINC000754795143 585291039 /nfs/dbraw/zinc/29/10/39/585291039.db2.gz LQQLCEMVWYVXTB-QWHCGFSZSA-N 1 1 249.358 0.342 20 30 BCEDMO C#CCOCCC(=O)N1CC[NH+](CC)CC1 ZINC000755379993 585298546 /nfs/dbraw/zinc/29/85/46/585298546.db2.gz HTFXLXHSCNOEAN-UHFFFAOYSA-N 1 1 224.304 0.190 20 30 BCEDMO C[NH+]1CCN(N=Cc2cccc(C(N)=O)c2)CC1 ZINC000755465672 585300164 /nfs/dbraw/zinc/30/01/64/585300164.db2.gz NRXKISSTIQYJAF-UHFFFAOYSA-N 1 1 246.314 0.367 20 30 BCEDMO COC(=O)CCC(C)=NN1CC[NH+](C)CC1 ZINC000756871846 585324809 /nfs/dbraw/zinc/32/48/09/585324809.db2.gz CQSLXPUVIGKUSL-UHFFFAOYSA-N 1 1 227.308 0.563 20 30 BCEDMO C=C(Cl)CN1CC[N@@H+](C)C[C@@H](C(=O)OC)C1 ZINC000839629943 585333128 /nfs/dbraw/zinc/33/31/28/585333128.db2.gz DVZQWNJLTBPCIS-SNVBAGLBSA-N 1 1 246.738 0.776 20 30 BCEDMO 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243.303 0.845 20 30 BCEDMO C=CC[C@@H](C(=O)OC)[N@H+](C)C[C@@H](C)C(=O)OC ZINC000877969859 590461660 /nfs/dbraw/zinc/46/16/60/590461660.db2.gz DOPUOASXXGKSHW-ZJUUUORDSA-N 1 1 243.303 0.845 20 30 BCEDMO C=CC[C@H](C(=O)OC)N1CC[NH+](C2CC2)CC1 ZINC000878001460 590469580 /nfs/dbraw/zinc/46/95/80/590469580.db2.gz ZCLKJHFMWQRLMV-GFCCVEGCSA-N 1 1 238.331 0.884 20 30 BCEDMO C=CC[C@H](C)[N@H+]1CC[C@@H](NS(C)(=O)=O)C1 ZINC000878112676 590497138 /nfs/dbraw/zinc/49/71/38/590497138.db2.gz UNAJLRUDTGERSL-VHSXEESVSA-N 1 1 232.349 0.575 20 30 BCEDMO C#CC[N@@H+](CC#CC)C[C@@H](O)C[C@](C)(O)C1CC1 ZINC000878135012 590505121 /nfs/dbraw/zinc/50/51/21/590505121.db2.gz HWAZSGJATMLSNR-GJZGRUSLSA-N 1 1 249.354 0.857 20 30 BCEDMO C#CC[N@H+](CC#CC)C[C@@H](O)C[C@](C)(O)C1CC1 ZINC000878135012 590505122 /nfs/dbraw/zinc/50/51/22/590505122.db2.gz HWAZSGJATMLSNR-GJZGRUSLSA-N 1 1 249.354 0.857 20 30 BCEDMO Cn1nnnc1CC[N@H+](CCC#N)CC1CC1 ZINC000878159088 590510278 /nfs/dbraw/zinc/51/02/78/590510278.db2.gz 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233.271 0.420 20 30 BCEDMO C#CC[N@H+]1CC[C@@H](NC(=O)c2ccc(=O)[nH]c2)C1 ZINC001016158874 642946325 /nfs/dbraw/zinc/94/63/25/642946325.db2.gz HNXLOXFLPTYGSG-LLVKDONJSA-N 1 1 245.282 0.225 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H](NC(=O)c2ccc(=O)[nH]c2)C1 ZINC001016158874 642946340 /nfs/dbraw/zinc/94/63/40/642946340.db2.gz HNXLOXFLPTYGSG-LLVKDONJSA-N 1 1 245.282 0.225 20 30 BCEDMO C=CC[N@H+]1CC[C@H](NC(=O)c2ccc(=O)[nH]c2)C1 ZINC001016158508 642946488 /nfs/dbraw/zinc/94/64/88/642946488.db2.gz CUHSHPJXWZXGKE-NSHDSACASA-N 1 1 247.298 0.777 20 30 BCEDMO C#CC[N@H+]1CC[C@@H](NC(=O)c2cc(CC)on2)C1 ZINC001016023715 642948258 /nfs/dbraw/zinc/94/82/58/642948258.db2.gz KOWVUFQLQYOXNT-SNVBAGLBSA-N 1 1 247.298 0.674 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H](NC(=O)c2cc(CC)on2)C1 ZINC001016023715 642948268 /nfs/dbraw/zinc/94/82/68/642948268.db2.gz KOWVUFQLQYOXNT-SNVBAGLBSA-N 1 1 247.298 0.674 20 30 BCEDMO C=CCN1CC[C@H](NC(=O)C23CC[NH+](CC2)C3)C1 ZINC001016002154 642949645 /nfs/dbraw/zinc/94/96/45/642949645.db2.gz 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JONDHPBOBXOVOU-AAEUAGOBSA-N 1 1 238.331 0.790 20 30 BCEDMO CC#CC[N@H+]1CC[C@](C)(NC(=O)c2ncc[nH]2)C1 ZINC001046306877 710858326 /nfs/dbraw/zinc/85/83/26/710858326.db2.gz XFKRIKAPKHBEMK-ZDUSSCGKSA-N 1 1 246.314 0.627 20 30 BCEDMO C=CC[N@@H+]1CC[C@@](C)(NC(=O)c2cncnc2)C1 ZINC001046264344 710859165 /nfs/dbraw/zinc/85/91/65/710859165.db2.gz QBAMKFZPXBHFLK-CYBMUJFWSA-N 1 1 246.314 0.857 20 30 BCEDMO C=CC[N@@H+]1CC[C@@](C)(NC(=O)c2cnnn2C)C1 ZINC001046284555 710859554 /nfs/dbraw/zinc/85/95/54/710859554.db2.gz UIMVAWUNUPTVAS-GFCCVEGCSA-N 1 1 249.318 0.195 20 30 BCEDMO C#CCC[N@@H+]1CC[C@@](C)(NC(=O)c2cnco2)C1 ZINC001046519701 710861919 /nfs/dbraw/zinc/86/19/19/710861919.db2.gz JMNRTEQZQZUQRF-CYBMUJFWSA-N 1 1 247.298 0.892 20 30 BCEDMO C=CCC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)C2CC2)C1 ZINC001047279615 710869966 /nfs/dbraw/zinc/86/99/66/710869966.db2.gz RKXXXSFLWFYWFA-RYUDHWBXSA-N 1 1 238.331 0.476 20 30 BCEDMO C=CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)[C@H]2C[C@@H]2C)C1 ZINC001047490393 710872479 /nfs/dbraw/zinc/87/24/79/710872479.db2.gz UEHQOVGCPUGYNO-BJDJZHNGSA-N 1 1 238.331 0.332 20 30 BCEDMO C=CC[N@H+]1C[C@H](O)[C@@H](N(C)C(=O)[C@H]2C[C@@H]2C)C1 ZINC001047490393 710872481 /nfs/dbraw/zinc/87/24/81/710872481.db2.gz UEHQOVGCPUGYNO-BJDJZHNGSA-N 1 1 238.331 0.332 20 30 BCEDMO C#CC[N@@H+]1C[C@@H]2CCCN(C(=O)[C@@H](C)C#N)[C@@H]2C1 ZINC001049999095 710905572 /nfs/dbraw/zinc/90/55/72/710905572.db2.gz SWLSAQVKVDBRNP-RWMBFGLXSA-N 1 1 245.326 0.702 20 30 BCEDMO C#CC[N@@H+]1C[C@@H]2CCCN(C(=O)C3CC3)[C@@H]2C1 ZINC001049945293 710905724 /nfs/dbraw/zinc/90/57/24/710905724.db2.gz AHVJRLVNIWPFCX-QWHCGFSZSA-N 1 1 232.327 0.952 20 30 BCEDMO C=CCC[NH+]1CC2(C1)C[C@H](NC(=O)CC)CO2 ZINC001053708449 710921748 /nfs/dbraw/zinc/92/17/48/710921748.db2.gz COJFUYKZOAQISC-NSHDSACASA-N 1 1 238.331 0.932 20 30 BCEDMO C=CC[NH2+][C@H]1CN(C(=O)Cc2ccn[nH]2)C[C@H]1C ZINC001054502578 710935930 /nfs/dbraw/zinc/93/59/30/710935930.db2.gz UHJIBFVRGHGQEE-PWSUYJOCSA-N 1 1 248.330 0.575 20 30 BCEDMO C#CC[NH2+][C@@H]1CN(C(=O)Cc2ccn[nH]2)C[C@@H]1C ZINC001054498790 710936263 /nfs/dbraw/zinc/93/62/63/710936263.db2.gz DNQDLOUGTCSJMX-CMPLNLGQSA-N 1 1 246.314 0.022 20 30 BCEDMO C#CC[NH2+][C@@H]1CN(C(=O)c2cc(C)[nH]n2)C[C@@H]1C ZINC001054471741 710936345 /nfs/dbraw/zinc/93/63/45/710936345.db2.gz YXPCSUQABQZZOY-JOYOIKCWSA-N 1 1 246.314 0.401 20 30 BCEDMO CC#CCN1CC[NH+]([C@H]2CCN(C(C)=O)C2)CC1 ZINC001051963569 710960667 /nfs/dbraw/zinc/96/06/67/710960667.db2.gz XKIUHGHAUPZGHD-AWEZNQCLSA-N 1 1 249.358 0.248 20 30 BCEDMO C#CC[N@@H+]1CCC[C@@H](NC(=O)c2cn[nH]n2)CC1 ZINC001052517940 710964746 /nfs/dbraw/zinc/96/47/46/710964746.db2.gz CJRYGOGFEYKUPM-SNVBAGLBSA-N 1 1 247.302 0.022 20 30 BCEDMO C#CC[N@H+]1CCC[C@@H](NC(=O)c2cnn[nH]2)CC1 ZINC001052517940 710964748 /nfs/dbraw/zinc/96/47/48/710964748.db2.gz CJRYGOGFEYKUPM-SNVBAGLBSA-N 1 1 247.302 0.022 20 30 BCEDMO C#CC[N@@H+]1CCC[C@@H](NC(=O)c2cnn[nH]2)CC1 ZINC001052517940 710964751 /nfs/dbraw/zinc/96/47/51/710964751.db2.gz CJRYGOGFEYKUPM-SNVBAGLBSA-N 1 1 247.302 0.022 20 30 BCEDMO C#CC[N@H+](CC)C[C@@H](O)CC(=O)OCC ZINC000382542145 710973177 /nfs/dbraw/zinc/97/31/77/710973177.db2.gz VNYPGZKAJPURQN-JTQLQIEISA-N 1 1 213.277 0.256 20 30 BCEDMO N#C[C@H]1CCC[N@@H+](CC2(CO)COC2)C1 ZINC000384730732 710995301 /nfs/dbraw/zinc/99/53/01/710995301.db2.gz PEORJCYHCLFNSJ-SNVBAGLBSA-N 1 1 210.277 0.231 20 30 BCEDMO N#C[C@H]1CCC[N@H+](CC2(CO)COC2)C1 ZINC000384730732 710995307 /nfs/dbraw/zinc/99/53/07/710995307.db2.gz PEORJCYHCLFNSJ-SNVBAGLBSA-N 1 1 210.277 0.231 20 30 BCEDMO CC[N@@H+](CCOCCC#N)CCC(=O)OC ZINC000385173389 711007117 /nfs/dbraw/zinc/00/71/17/711007117.db2.gz ACXDXYYWTMFSJS-UHFFFAOYSA-N 1 1 228.292 0.802 20 30 BCEDMO CN(CCOCCC#N)C[C@H]1CCC[N@H+]1C ZINC000385173933 711007267 /nfs/dbraw/zinc/00/72/67/711007267.db2.gz BUYBQIMGBUGYRW-GFCCVEGCSA-N 1 1 225.336 0.943 20 30 BCEDMO CN1CCC[C@@H]1C[N@H+](C)CCOCCC#N ZINC000385173933 711007271 /nfs/dbraw/zinc/00/72/71/711007271.db2.gz BUYBQIMGBUGYRW-GFCCVEGCSA-N 1 1 225.336 0.943 20 30 BCEDMO CN1CCC[C@@H]1C[N@@H+](C)CCOCCC#N ZINC000385173933 711007274 /nfs/dbraw/zinc/00/72/74/711007274.db2.gz BUYBQIMGBUGYRW-GFCCVEGCSA-N 1 1 225.336 0.943 20 30 BCEDMO N#CCCOCC[N@@H+]1CCCC[C@@H]1CO ZINC000385229548 711008220 /nfs/dbraw/zinc/00/82/20/711008220.db2.gz NLYSBPCRZKOUIK-LLVKDONJSA-N 1 1 212.293 0.763 20 30 BCEDMO C#CC[N@@H+](C)CCCNc1cc(C)cnn1 ZINC000392856184 711153845 /nfs/dbraw/zinc/15/38/45/711153845.db2.gz KNHGCRUZMRDPNP-UHFFFAOYSA-N 1 1 218.304 0.574 20 30 BCEDMO CSCCO[NH+]=Cc1cnn(C)c1N ZINC000393443080 711159084 /nfs/dbraw/zinc/15/90/84/711159084.db2.gz PKTGXNAJAMYVOZ-UHFFFAOYSA-N 1 1 214.294 0.716 20 30 BCEDMO C#CC[N@H+]1C[C@@H](NC(=O)C(F)F)CC[C@H]1C ZINC001071289150 711186281 /nfs/dbraw/zinc/18/62/81/711186281.db2.gz SBZZNEJXTLMIHA-BDAKNGLRSA-N 1 1 230.258 0.854 20 30 BCEDMO C#CC[N@@H+]1C[C@@H](NC(=O)C(F)F)CC[C@H]1C ZINC001071289150 711186282 /nfs/dbraw/zinc/18/62/82/711186282.db2.gz SBZZNEJXTLMIHA-BDAKNGLRSA-N 1 1 230.258 0.854 20 30 BCEDMO 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C#CC[N@@H+]1CC[C@H](N(C)C(=O)c2cnco2)C1 ZINC001033302791 711981593 /nfs/dbraw/zinc/98/15/93/711981593.db2.gz IWQPDGQFVDIZQS-JTQLQIEISA-N 1 1 233.271 0.454 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H](N(C)C(=O)[C@@H]2C[C@H]2C)C1 ZINC001033326117 711983592 /nfs/dbraw/zinc/98/35/92/711983592.db2.gz JLVJCYHLMFFYOI-IJLUTSLNSA-N 1 1 220.316 0.808 20 30 BCEDMO C[C@H](C#N)OCC[N@H+]1CC[C@@H](C)[C@@H](CO)C1 ZINC000700419173 711993196 /nfs/dbraw/zinc/99/31/96/711993196.db2.gz HWNJSPNEDOBFOB-IJLUTSLNSA-N 1 1 226.320 0.865 20 30 BCEDMO C=CC[N@@H+]1CC[C@H](N(C)C(=O)c2cnn(C)n2)C1 ZINC001033504354 711995892 /nfs/dbraw/zinc/99/58/92/711995892.db2.gz GTIXVSFHFSQVEZ-JTQLQIEISA-N 1 1 249.318 0.147 20 30 BCEDMO C=CC[N@@H+]1CC[C@H](N(C)C(=O)c2ccncn2)C1 ZINC001033509324 711996676 /nfs/dbraw/zinc/99/66/76/711996676.db2.gz HKUHJVUBKSSIEQ-NSHDSACASA-N 1 1 246.314 0.809 20 30 BCEDMO C=C(C)C[N@@H+]1CC[C@@H](N(C)C(=O)c2nc[nH]n2)C1 ZINC001033516088 711999253 /nfs/dbraw/zinc/99/92/53/711999253.db2.gz 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ZINC001036614157 712226074 /nfs/dbraw/zinc/22/60/74/712226074.db2.gz RDSAFFDMJVPDIV-QWHCGFSZSA-N 1 1 232.327 0.952 20 30 BCEDMO C#CCCS(=O)(=O)N(C)[C@H]1CCC[N@@H+](C)C1 ZINC000711064528 712278044 /nfs/dbraw/zinc/27/80/44/712278044.db2.gz BEDSYKXRGMSKHZ-NSHDSACASA-N 1 1 244.360 0.366 20 30 BCEDMO C[C@H](C(N)=O)[N@H+](C)C[C@H](O)c1cccc(C#N)c1 ZINC000711139303 712285516 /nfs/dbraw/zinc/28/55/16/712285516.db2.gz AHXPFJGRRRHRNQ-SKDRFNHKSA-N 1 1 247.298 0.397 20 30 BCEDMO C[C@H](C(N)=O)[N@@H+](C)C[C@H](O)c1cccc(C#N)c1 ZINC000711139303 712285518 /nfs/dbraw/zinc/28/55/18/712285518.db2.gz AHXPFJGRRRHRNQ-SKDRFNHKSA-N 1 1 247.298 0.397 20 30 BCEDMO C#CC[C@@H](COC)NC(=O)NC[C@@H]1CC[N@H+]1C ZINC000923487902 712334278 /nfs/dbraw/zinc/33/42/78/712334278.db2.gz IQNXVRKSLZTWBO-QWRGUYRKSA-N 1 1 239.319 0.028 20 30 BCEDMO C#CCC[N@@H+]1C[C@@H](C)[C@H](NC(=O)C(F)F)C1 ZINC001079331636 712346629 /nfs/dbraw/zinc/34/66/29/712346629.db2.gz FWJHWERMIDHEIR-RKDXNWHRSA-N 1 1 230.258 0.711 20 30 BCEDMO 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MRJRMRWWDBULQY-NXEZZACHSA-N 1 1 249.339 0.826 20 30 BCEDMO C#CC[N@@H+]1C[C@@H](C)[C@H](NC(=O)c2cscn2)C1 ZINC001079487683 712349162 /nfs/dbraw/zinc/34/91/62/712349162.db2.gz MRJRMRWWDBULQY-NXEZZACHSA-N 1 1 249.339 0.826 20 30 BCEDMO C[C@@H](C#N)OCC[N@H+]1CCC[C@@H](O)CC1 ZINC000378752041 712358782 /nfs/dbraw/zinc/35/87/82/712358782.db2.gz VMTITDNMKVSFEQ-WDEREUQCSA-N 1 1 212.293 0.762 20 30 BCEDMO C=C[C@H](C(=O)OC)[N@@H+]1CCC[C@H](CO)CC1 ZINC000378776586 712360571 /nfs/dbraw/zinc/36/05/71/712360571.db2.gz DRYBIKYQKMBJBG-WDEREUQCSA-N 1 1 227.304 0.808 20 30 BCEDMO C=C[C@H](C(=O)OC)[N@H+]1CCC[C@H](CO)CC1 ZINC000378776586 712360573 /nfs/dbraw/zinc/36/05/73/712360573.db2.gz DRYBIKYQKMBJBG-WDEREUQCSA-N 1 1 227.304 0.808 20 30 BCEDMO CC[C@@H](CO)[N@@H+](C)CCO[C@@H](C)C#N ZINC000379068695 712369385 /nfs/dbraw/zinc/36/93/85/712369385.db2.gz YBHQCVIDDUQBGO-UWVGGRQHSA-N 1 1 200.282 0.618 20 30 BCEDMO CO[C@H](C)C[N@@H+](C)CCO[C@H](C)C#N ZINC000379508461 712386786 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/nfs/dbraw/zinc/57/72/29/712577229.db2.gz POSNVVRDOLPVJX-NSHDSACASA-N 1 1 236.319 0.816 20 30 BCEDMO C#CC[C@H](COC)NC[C@H](O)C[N@@H+](C)C1CC1 ZINC000716828433 712577354 /nfs/dbraw/zinc/57/73/54/712577354.db2.gz LBWYTRHFRRBAHP-YPMHNXCESA-N 1 1 240.347 0.069 20 30 BCEDMO C#CC[C@H](COC)[NH2+]C[C@H](O)CN(C)C1CC1 ZINC000716828433 712577355 /nfs/dbraw/zinc/57/73/55/712577355.db2.gz LBWYTRHFRRBAHP-YPMHNXCESA-N 1 1 240.347 0.069 20 30 BCEDMO CCOC(=O)[C@@H]1CCC[N@@H+](C[C@H](O)CC#N)C1 ZINC000809571145 712584377 /nfs/dbraw/zinc/58/43/77/712584377.db2.gz YAFMNPZVJXEWJG-GHMZBOCLSA-N 1 1 240.303 0.536 20 30 BCEDMO C[N@@H+]1CCCC[C@H]1C(=O)OCCOCCC#N ZINC000815209941 712588496 /nfs/dbraw/zinc/58/84/96/712588496.db2.gz AKCPYSYTGZEPBH-NSHDSACASA-N 1 1 240.303 0.944 20 30 BCEDMO C[N@H+]1CCCC[C@H]1C(=O)OCCOCCC#N ZINC000815209941 712588497 /nfs/dbraw/zinc/58/84/97/712588497.db2.gz AKCPYSYTGZEPBH-NSHDSACASA-N 1 1 240.303 0.944 20 30 BCEDMO C#CCC[N@H+](CCCS(C)(=O)=O)CCOC ZINC000852752037 712612879 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222.288 0.037 20 30 BCEDMO C#CCNC(=O)CC[N@H+]1CCC(=O)[C@H](C)C1 ZINC000294338122 398260468 /nfs/dbraw/zinc/26/04/68/398260468.db2.gz AOILZKMUDNNPTI-SNVBAGLBSA-N 1 1 222.288 0.037 20 30 BCEDMO C[C@H](CCC#N)C[NH2+]C[C@@H](O)CN1CCCC1 ZINC000602524009 349576918 /nfs/dbraw/zinc/57/69/18/349576918.db2.gz JRBTZOQFAJFHEM-CHWSQXEVSA-N 1 1 239.363 0.973 20 30 BCEDMO C[C@H](O)C[N@@H+](CCCSCC#N)[C@@H](C)CO ZINC000190886439 398270551 /nfs/dbraw/zinc/27/05/51/398270551.db2.gz IRNRZQBXJMSBNN-QWRGUYRKSA-N 1 1 246.376 0.697 20 30 BCEDMO C=CCNC(=O)C[NH2+]Cc1cccc(C#N)n1 ZINC000602587717 349612353 /nfs/dbraw/zinc/61/23/53/349612353.db2.gz SOBDVYKZLSZMPQ-UHFFFAOYSA-N 1 1 230.271 0.345 20 30 BCEDMO C=C[C@H](CO)NC(=O)C[N@H+](C)C1CCC1 ZINC000630016646 361898057 /nfs/dbraw/zinc/89/80/57/361898057.db2.gz HVYNKXLPHIJBRS-SECBINFHSA-N 1 1 212.293 0.134 20 30 BCEDMO C[C@H]1CCC[N@@H+](CCNc2ncncc2C#N)C1 ZINC000516601482 398302770 /nfs/dbraw/zinc/30/27/70/398302770.db2.gz CXNYLZRXXIJVQS-NSHDSACASA-N 1 1 245.330 0.914 20 30 BCEDMO C[C@@H](C#N)CNC(=O)C[N@@H+](C)C1CCC1 ZINC000600820100 398313032 /nfs/dbraw/zinc/31/30/32/398313032.db2.gz CMHVEUBQUYXRBY-VIFPVBQESA-N 1 1 209.293 0.747 20 30 BCEDMO COCC[N@H+]1CCCN(C(=O)[C@H](C)C#N)CC1 ZINC000331886731 398313361 /nfs/dbraw/zinc/31/33/61/398313361.db2.gz ORZLJATWPNPNEK-LLVKDONJSA-N 1 1 239.319 0.327 20 30 BCEDMO Cc1nc(CC[NH2+]Cc2cc(C#N)n(C)c2)n[nH]1 ZINC000276590367 398313787 /nfs/dbraw/zinc/31/37/87/398313787.db2.gz DILCHMLWMBARRN-UHFFFAOYSA-N 1 1 244.302 0.656 20 30 BCEDMO Cc1nnc(CC[NH2+]Cc2cc(C#N)n(C)c2)[nH]1 ZINC000276590367 398313789 /nfs/dbraw/zinc/31/37/89/398313789.db2.gz DILCHMLWMBARRN-UHFFFAOYSA-N 1 1 244.302 0.656 20 30 BCEDMO C[C@H](CCC#N)C[N@H+]1C[C@@H](O)C[C@@H]1CO ZINC000602611688 349635456 /nfs/dbraw/zinc/63/54/56/349635456.db2.gz DZMOJLLHHAHVBB-MXWKQRLJSA-N 1 1 212.293 0.354 20 30 BCEDMO C[C@H](CCC#N)C[N@H+]1C[C@H](O)C[C@@H]1CO ZINC000602611686 349635819 /nfs/dbraw/zinc/63/58/19/349635819.db2.gz DZMOJLLHHAHVBB-GMTAPVOTSA-N 1 1 212.293 0.354 20 30 BCEDMO C=CCC[C@@H](O)C[N@@H+]1CCc2nn[nH]c2C1 ZINC000351610065 136248068 /nfs/dbraw/zinc/24/80/68/136248068.db2.gz USZURQPRWJBJMW-SECBINFHSA-N 1 1 222.292 0.490 20 30 BCEDMO C=CCC[C@@H](O)C[N@H+]1CCc2nn[nH]c2C1 ZINC000351610065 136248069 /nfs/dbraw/zinc/24/80/69/136248069.db2.gz USZURQPRWJBJMW-SECBINFHSA-N 1 1 222.292 0.490 20 30 BCEDMO C=C(C)CS(=O)(=O)NC[C@H]1CCC[N@H+](C)C1 ZINC000189430363 346882942 /nfs/dbraw/zinc/88/29/42/346882942.db2.gz RMMOWZHDOQZJKR-LLVKDONJSA-N 1 1 246.376 0.824 20 30 BCEDMO N#CCSCCC[N@@H+]1CC[C@@H](O)C1 ZINC000152080971 398328720 /nfs/dbraw/zinc/32/87/20/398328720.db2.gz BTSLDONHTCTTFF-SECBINFHSA-N 1 1 200.307 0.700 20 30 BCEDMO COCC#CC[N@H+]1CCC12CCOCC2 ZINC000683527008 488188211 /nfs/dbraw/zinc/18/82/11/488188211.db2.gz GQLQJLPZLRZRQU-UHFFFAOYSA-N 1 1 209.289 0.891 20 30 BCEDMO C[C@H](CCC#N)C[N@H+]1CC[C@H](S(N)(=O)=O)C1 ZINC000602626642 349663380 /nfs/dbraw/zinc/66/33/80/349663380.db2.gz MLZIRVJRCUQGOB-ZJUUUORDSA-N 1 1 245.348 0.289 20 30 BCEDMO 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/nfs/dbraw/zinc/51/84/34/344518434.db2.gz OEWOZUZBUACRNM-UHFFFAOYSA-N 1 1 226.320 0.526 20 30 BCEDMO C[N@H+]1CCC[C@@H](NC(=O)c2cc(C#N)ccn2)C1 ZINC000259163417 344546464 /nfs/dbraw/zinc/54/64/64/344546464.db2.gz VNIKGJYZMGGIAG-LLVKDONJSA-N 1 1 244.298 0.777 20 30 BCEDMO CC[N@H+]1CCC[C@H]1CNC(=O)[C@@H](C)C#N ZINC000044811521 344549036 /nfs/dbraw/zinc/54/90/36/344549036.db2.gz YPGIWEGPVILFND-UWVGGRQHSA-N 1 1 209.293 0.747 20 30 BCEDMO CC[N@H+]1CC[C@H](CNC(=O)[C@@H](C)C#N)C1 ZINC000044823690 344551255 /nfs/dbraw/zinc/55/12/55/344551255.db2.gz KSCJGMDDRFMTLA-VHSXEESVSA-N 1 1 209.293 0.604 20 30 BCEDMO N#CC[C@H]1CCC[N@@H+](CCN2CCOCC2)C1 ZINC000259198916 344551321 /nfs/dbraw/zinc/55/13/21/344551321.db2.gz ISGXCTOBPYVTNZ-CYBMUJFWSA-N 1 1 237.347 0.944 20 30 BCEDMO C[C@H](C#N)C(=O)N[C@@H]1CC[N@H+](C2CC2)C1 ZINC000044828245 344552065 /nfs/dbraw/zinc/55/20/65/344552065.db2.gz LZVGJDSJBMOZJK-RKDXNWHRSA-N 1 1 207.277 0.499 20 30 BCEDMO C[N@H+]1CC[C@H](C(=O)N2CCC(C#N)CC2)C1 ZINC000259328500 344579214 /nfs/dbraw/zinc/57/92/14/344579214.db2.gz DMWZBMPZGSUHSF-NSHDSACASA-N 1 1 221.304 0.700 20 30 BCEDMO C=C(C)[C@H](CO)[N@@H+]1CCO[C@H](CCF)C1 ZINC000626004551 344666386 /nfs/dbraw/zinc/66/63/86/344666386.db2.gz JVNLWSKMMDTAFY-MNOVXSKESA-N 1 1 217.284 0.984 20 30 BCEDMO C=C(C)[C@H](CO)[N@H+]1CCO[C@H](CCF)C1 ZINC000626004551 344666387 /nfs/dbraw/zinc/66/63/87/344666387.db2.gz JVNLWSKMMDTAFY-MNOVXSKESA-N 1 1 217.284 0.984 20 30 BCEDMO C=CCNC(=O)C[N@@H+]1C[C@@H]2CCC[C@]2(CO)C1 ZINC000626012379 344670092 /nfs/dbraw/zinc/67/00/92/344670092.db2.gz QHRYPXOCSHNEPJ-WCQYABFASA-N 1 1 238.331 0.383 20 30 BCEDMO C=C(C)CC[N@H+]1CCO[C@@H](CC(N)=O)C1 ZINC000626076316 344723161 /nfs/dbraw/zinc/72/31/61/344723161.db2.gz JLSSCVYNSKBFIM-JTQLQIEISA-N 1 1 212.293 0.529 20 30 BCEDMO C[C@H](CC#N)NC(=O)[C@H]1CCCC[N@H+]1C ZINC000259843540 344694331 /nfs/dbraw/zinc/69/43/31/344694331.db2.gz FMKWJLCCPVHXPN-NXEZZACHSA-N 1 1 209.293 0.889 20 30 BCEDMO CC(C)[C@@H](C#N)NC(=O)C[C@@H]1CC[N@@H+](C)C1 ZINC000259859207 344695164 /nfs/dbraw/zinc/69/51/64/344695164.db2.gz GJWJXRVCCJZNQD-WDEREUQCSA-N 1 1 223.320 0.993 20 30 BCEDMO C[C@@H](CC#N)NC(=O)C[C@@H]1CC[N@@H+](C)C1 ZINC000260049109 344704523 /nfs/dbraw/zinc/70/45/23/344704523.db2.gz PFABXHZUVNLICV-UWVGGRQHSA-N 1 1 209.293 0.747 20 30 BCEDMO C[N@@H+](CCCO)C1CCN(CC#N)CC1 ZINC000115546777 344711288 /nfs/dbraw/zinc/71/12/88/344711288.db2.gz ABXURCVVMWSSAX-UHFFFAOYSA-N 1 1 211.309 0.289 20 30 BCEDMO CC[N@H+]1CCC[C@H](NC(=O)c2cnnn2C)C1 ZINC000328667077 537859548 /nfs/dbraw/zinc/85/95/48/537859548.db2.gz KQZKWAKVMKKUCN-VIFPVBQESA-N 1 1 237.307 0.604 20 30 BCEDMO CC[N@H+]1CCC[C@@H](NC(=O)c2cnnn2C)C1 ZINC000328667076 537859600 /nfs/dbraw/zinc/85/96/00/537859600.db2.gz KQZKWAKVMKKUCN-SECBINFHSA-N 1 1 237.307 0.604 20 30 BCEDMO N#CCCN1CCC[C@@H]1C[NH+]1CCOCC1 ZINC000075889496 344786834 /nfs/dbraw/zinc/78/68/34/344786834.db2.gz ROOLBQDBAQRQEL-GFCCVEGCSA-N 1 1 223.320 0.697 20 30 BCEDMO COC(=O)C[N@H+](CCCC#N)C1CCOCC1 ZINC000076117977 344797294 /nfs/dbraw/zinc/79/72/94/344797294.db2.gz JKTIXWDXXRFWJU-UHFFFAOYSA-N 1 1 240.303 0.944 20 30 BCEDMO COC(=O)C[N@@H+](CCCC#N)C1CCOCC1 ZINC000076117977 344797295 /nfs/dbraw/zinc/79/72/95/344797295.db2.gz JKTIXWDXXRFWJU-UHFFFAOYSA-N 1 1 240.303 0.944 20 30 BCEDMO CCN(C[C@@H](C)C#N)C(=O)C[N@H+](C)CCOC ZINC000077409179 344823485 /nfs/dbraw/zinc/82/34/85/344823485.db2.gz VZBOYLUJAFLSNZ-NSHDSACASA-N 1 1 241.335 0.573 20 30 BCEDMO CCN(C[C@@H](C)C#N)C(=O)C[N@@H+](C)CCOC ZINC000077409179 344823487 /nfs/dbraw/zinc/82/34/87/344823487.db2.gz VZBOYLUJAFLSNZ-NSHDSACASA-N 1 1 241.335 0.573 20 30 BCEDMO C#CCNC(=O)[C@@H]1CCC[N@@H+]1Cc1ccccn1 ZINC000077986308 344828839 /nfs/dbraw/zinc/82/88/39/344828839.db2.gz CKORYEHVONFSIT-ZDUSSCGKSA-N 1 1 243.310 0.795 20 30 BCEDMO C#CCNC(=O)[C@@H]1CCC[N@H+]1Cc1ccccn1 ZINC000077986308 344828840 /nfs/dbraw/zinc/82/88/40/344828840.db2.gz CKORYEHVONFSIT-ZDUSSCGKSA-N 1 1 243.310 0.795 20 30 BCEDMO N#CCC[N@@H+]1CCC[C@H](Cn2ccnn2)C1 ZINC000119419333 344848493 /nfs/dbraw/zinc/84/84/93/344848493.db2.gz QTEXGDATSKTRDA-NSHDSACASA-N 1 1 219.292 0.904 20 30 BCEDMO N#CCC[N@H+]1CCC[C@H](Cn2ccnn2)C1 ZINC000119419333 344848496 /nfs/dbraw/zinc/84/84/96/344848496.db2.gz QTEXGDATSKTRDA-NSHDSACASA-N 1 1 219.292 0.904 20 30 BCEDMO N#Cc1ccccc1OCCO[NH+]=C(N)CCO ZINC000121313843 344920525 /nfs/dbraw/zinc/92/05/25/344920525.db2.gz HBAOYYXHAVFEPZ-UHFFFAOYSA-N 1 1 249.270 0.608 20 30 BCEDMO CN(C(=O)CSCC#N)[C@@H]1CCC[N@@H+](C)C1 ZINC000153790394 344977598 /nfs/dbraw/zinc/97/75/98/344977598.db2.gz FMMHTBXKIHREMP-SNVBAGLBSA-N 1 1 241.360 0.796 20 30 BCEDMO C=CCNC(=O)[C@H](C)[N@H+]1CC[C@]2(CCOC2)C1 ZINC000153676078 344949370 /nfs/dbraw/zinc/94/93/70/344949370.db2.gz XOYLGRCCYBSHIN-AAEUAGOBSA-N 1 1 238.331 0.790 20 30 BCEDMO C#CCNC(=O)[C@@H](C)[N@H+]1CC[C@]2(CCOC2)C1 ZINC000153871888 344990371 /nfs/dbraw/zinc/99/03/71/344990371.db2.gz OJGSQKQIYNURDL-YPMHNXCESA-N 1 1 236.315 0.237 20 30 BCEDMO CO[C@]1(C)CCC[N@@H+](CC(=O)NCC#N)C1 ZINC000408276965 345019265 /nfs/dbraw/zinc/01/92/65/345019265.db2.gz NAVDKXUPFGODHH-LLVKDONJSA-N 1 1 225.292 0.127 20 30 BCEDMO CC[C@@H]1CN(C(=O)CC#N)CC[N@H+]1C[C@H](C)O ZINC000408320233 345145681 /nfs/dbraw/zinc/14/56/81/345145681.db2.gz NTXDAHZJCRESPL-WDEREUQCSA-N 1 1 239.319 0.204 20 30 BCEDMO C#C[C@@H](NC[C@@H](O)C[N@@H+](C)C1CC1)C(C)C ZINC000381280421 345227209 /nfs/dbraw/zinc/22/72/09/345227209.db2.gz XZPCLFHMMGAGCZ-CHWSQXEVSA-N 1 1 224.348 0.689 20 30 BCEDMO C#C[C@@H]([NH2+]C[C@@H](O)CN(C)C1CC1)C(C)C ZINC000381280421 345227214 /nfs/dbraw/zinc/22/72/14/345227214.db2.gz XZPCLFHMMGAGCZ-CHWSQXEVSA-N 1 1 224.348 0.689 20 30 BCEDMO C#C[C@@H](NC[C@H](O)C[N@@H+](C)C1CC1)C(C)C ZINC000381280425 345227456 /nfs/dbraw/zinc/22/74/56/345227456.db2.gz XZPCLFHMMGAGCZ-QWHCGFSZSA-N 1 1 224.348 0.689 20 30 BCEDMO C#C[C@@H]([NH2+]C[C@H](O)CN(C)C1CC1)C(C)C ZINC000381280425 345227459 /nfs/dbraw/zinc/22/74/59/345227459.db2.gz XZPCLFHMMGAGCZ-QWHCGFSZSA-N 1 1 224.348 0.689 20 30 BCEDMO C=CCNC(=O)CN1C[C@@H]2CCC[C@@H]([NH3+])[C@@H]2C1 ZINC000228476271 345349759 /nfs/dbraw/zinc/34/97/59/345349759.db2.gz XSKLPUUQZRCLDO-QJPTWQEYSA-N 1 1 237.347 0.348 20 30 BCEDMO CC(C)C(N)=[NH+]OCC(=O)NCc1ccco1 ZINC000133625378 345380932 /nfs/dbraw/zinc/38/09/32/345380932.db2.gz IQMDKTHDKICQNE-UHFFFAOYSA-N 1 1 239.275 0.841 20 30 BCEDMO CC[N@@H+](CCC#N)CCCN1CCOCC1 ZINC000081039267 345459000 /nfs/dbraw/zinc/45/90/00/345459000.db2.gz OFCIEKMJZOUBHB-UHFFFAOYSA-N 1 1 225.336 0.944 20 30 BCEDMO CC[N@H+](CCC#N)CCCN1CCOCC1 ZINC000081039267 345459002 /nfs/dbraw/zinc/45/90/02/345459002.db2.gz OFCIEKMJZOUBHB-UHFFFAOYSA-N 1 1 225.336 0.944 20 30 BCEDMO CC[N@H+](CCC#N)CCC(=O)NC(=O)NC ZINC000081040269 345459704 /nfs/dbraw/zinc/45/97/04/345459704.db2.gz SEVJRCHHYLBQAN-UHFFFAOYSA-N 1 1 226.280 0.068 20 30 BCEDMO CC[N@@H+](CCC#N)CCC(=O)NC(=O)NC ZINC000081040269 345459705 /nfs/dbraw/zinc/45/97/05/345459705.db2.gz SEVJRCHHYLBQAN-UHFFFAOYSA-N 1 1 226.280 0.068 20 30 BCEDMO C[N@H+]1CC[C@@H](Cn2cc([N+](=O)[O-])c(C#N)n2)C1 ZINC000603358316 349932571 /nfs/dbraw/zinc/93/25/71/349932571.db2.gz IIGRWBJPIZXAJH-MRVPVSSYSA-N 1 1 235.247 0.615 20 30 BCEDMO C[N@H+]1CCO[C@H]2CN(c3cnccc3C#N)C[C@@H]21 ZINC000091741753 345603898 /nfs/dbraw/zinc/60/38/98/345603898.db2.gz LPYRPAKPCJNLNY-STQMWFEESA-N 1 1 244.298 0.472 20 30 BCEDMO C=CC[C@@H](CO)CNC(=O)C[C@@H]1CC[N@H+](C)C1 ZINC000635767502 346057931 /nfs/dbraw/zinc/05/79/31/346057931.db2.gz TYYBDMDUCJQJOH-NWDGAFQWSA-N 1 1 240.347 0.629 20 30 BCEDMO CC(C)c1[nH+]ccn1CC(=O)NCC#CCO ZINC000635900599 346106550 /nfs/dbraw/zinc/10/65/50/346106550.db2.gz NJYCQNJJJZUBOA-UHFFFAOYSA-N 1 1 235.287 0.118 20 30 BCEDMO CC#CCCNC(=O)C[C@@H]1CC[N@@H+](C)C1 ZINC000635778625 346062943 /nfs/dbraw/zinc/06/29/43/346062943.db2.gz MSFPLFUELGYFIV-NSHDSACASA-N 1 1 208.305 0.858 20 30 BCEDMO CC[N@H+]1CCCN(c2cc(C#N)ncn2)CC1 ZINC000307894414 346104724 /nfs/dbraw/zinc/10/47/24/346104724.db2.gz JFSNDBPPUSISHA-UHFFFAOYSA-N 1 1 231.303 0.880 20 30 BCEDMO C=CC[C@@H](CO)[NH2+]Cc1cc(COC)on1 ZINC000641746875 362673048 /nfs/dbraw/zinc/67/30/48/362673048.db2.gz CWNAMCONVWOCEN-VIFPVBQESA-N 1 1 226.276 0.848 20 30 BCEDMO C=CCCC[N@H+](C)CC(=O)N1CCN(C)CC1 ZINC000093175003 166233334 /nfs/dbraw/zinc/23/33/34/166233334.db2.gz GCHJFWCDVNVDLL-UHFFFAOYSA-N 1 1 239.363 0.658 20 30 BCEDMO CC#CC[C@@H](CO)[NH2+]Cc1c(Cl)cnn1C ZINC000641767410 362700598 /nfs/dbraw/zinc/70/05/98/362700598.db2.gz KJFLYEMFUVCJPJ-VIFPVBQESA-N 1 1 241.722 0.937 20 30 BCEDMO CC#CC[C@H](CO)[NH2+][C@@H]1CC[N@H+]2CCC[C@@H]2C1 ZINC000641767636 362702490 /nfs/dbraw/zinc/70/24/90/362702490.db2.gz NDRZXJACBVHSAI-MGPQQGTHSA-N 1 1 236.359 0.977 20 30 BCEDMO CC#CC[C@H](CO)N[C@@H]1CC[N@@H+]2CCC[C@@H]2C1 ZINC000641767636 362702493 /nfs/dbraw/zinc/70/24/93/362702493.db2.gz NDRZXJACBVHSAI-MGPQQGTHSA-N 1 1 236.359 0.977 20 30 BCEDMO CC#CC[C@H](CO)N[C@@H]1CC[N@H+]2CCC[C@@H]2C1 ZINC000641767636 362702496 /nfs/dbraw/zinc/70/24/96/362702496.db2.gz NDRZXJACBVHSAI-MGPQQGTHSA-N 1 1 236.359 0.977 20 30 BCEDMO CC#CC[C@@H](CO)[NH2+]Cc1nc(C)c[nH]1 ZINC000641767738 362702640 /nfs/dbraw/zinc/70/26/40/362702640.db2.gz QAADDFCPSKXHIM-JTQLQIEISA-N 1 1 207.277 0.582 20 30 BCEDMO CC#CC[N@@H+](C)[C@@H](C)C(=O)NCCCOCC ZINC000339765009 323121086 /nfs/dbraw/zinc/12/10/86/323121086.db2.gz XUQBLAKLBVFAIG-LBPRGKRZSA-N 1 1 240.347 0.873 20 30 BCEDMO CC#CC[N@H+](C)[C@@H](C)C(=O)NCCCOCC ZINC000339765009 323121087 /nfs/dbraw/zinc/12/10/87/323121087.db2.gz XUQBLAKLBVFAIG-LBPRGKRZSA-N 1 1 240.347 0.873 20 30 BCEDMO C=C[C@@H](C(=O)OC)[N@H+](CC)CC(C)(C)O ZINC000301010999 346565296 /nfs/dbraw/zinc/56/52/96/346565296.db2.gz GBRLMMCXZHACLS-VIFPVBQESA-N 1 1 215.293 0.807 20 30 BCEDMO C=C[C@@H](C(=O)OC)[N@@H+](CC)CC(C)(C)O ZINC000301010999 346565299 /nfs/dbraw/zinc/56/52/99/346565299.db2.gz GBRLMMCXZHACLS-VIFPVBQESA-N 1 1 215.293 0.807 20 30 BCEDMO CC[C@@H]1[C@@H](C(=O)NC2(C#N)CC2)CC[N@H+]1C ZINC000601180803 346610877 /nfs/dbraw/zinc/61/08/77/346610877.db2.gz VTKKWEALCQIVCA-VHSXEESVSA-N 1 1 221.304 0.889 20 30 BCEDMO C[C@@H]1CCCC[N@@H+](CC(=O)NCC#N)C1 ZINC000187978395 346664292 /nfs/dbraw/zinc/66/42/92/346664292.db2.gz RIOPHWDLGQVDHU-SNVBAGLBSA-N 1 1 209.293 0.748 20 30 BCEDMO N#Cc1cnc(N[C@@H]2CCc3c[nH+]cn3C2)cn1 ZINC000588067843 346632314 /nfs/dbraw/zinc/63/23/14/346632314.db2.gz URXYAFHOGFMZES-SECBINFHSA-N 1 1 240.270 0.972 20 30 BCEDMO N#Cc1cccc(C(=O)NCc2cnc[nH]2)n1 ZINC000589427901 346701872 /nfs/dbraw/zinc/70/18/72/346701872.db2.gz KIMVOWNMBDRLNK-UHFFFAOYSA-N 1 1 227.227 0.606 20 30 BCEDMO COCC[N@@H+](C[C@@H](C)CCC#N)[C@H](C)C(N)=O ZINC000589820469 346738784 /nfs/dbraw/zinc/73/87/84/346738784.db2.gz QRXBAMVTHWTJPG-WDEREUQCSA-N 1 1 241.335 0.748 20 30 BCEDMO N#CCNC(=O)C[NH2+][C@@H](CO)c1ccsc1 ZINC000309578988 347108523 /nfs/dbraw/zinc/10/85/23/347108523.db2.gz PROBQLAJBQKPLI-VIFPVBQESA-N 1 1 239.300 0.011 20 30 BCEDMO COC[C@](C)(CO)[NH2+]Cc1ccc(C#N)o1 ZINC000309958442 347205467 /nfs/dbraw/zinc/20/54/67/347205467.db2.gz JUUJEGDVCCXVBD-NSHDSACASA-N 1 1 224.260 0.638 20 30 BCEDMO C[N@H+](CC(=O)NCC#N)Cc1cccc(F)c1 ZINC000108850501 347207699 /nfs/dbraw/zinc/20/76/99/347207699.db2.gz OXEABQBURCZDQQ-UHFFFAOYSA-N 1 1 235.262 0.897 20 30 BCEDMO C[N@@H+](CC(=O)NCC#N)Cc1cccc(F)c1 ZINC000108850501 347207702 /nfs/dbraw/zinc/20/77/02/347207702.db2.gz OXEABQBURCZDQQ-UHFFFAOYSA-N 1 1 235.262 0.897 20 30 BCEDMO C=CCCC(=O)N1CC[NH+]([C@@H]2CCOC2)CC1 ZINC000363922532 347183032 /nfs/dbraw/zinc/18/30/32/347183032.db2.gz QRKATEBMWQOLAL-GFCCVEGCSA-N 1 1 238.331 0.886 20 30 BCEDMO CC[N@H+]1CCCC[C@H]1C(=O)N1CC(C#N)C1 ZINC000590491317 347400045 /nfs/dbraw/zinc/40/00/45/347400045.db2.gz YPUUULWTPPRQSJ-NSHDSACASA-N 1 1 221.304 0.843 20 30 BCEDMO N#CCC[C@@H](C#N)C[N@H+]1C[C@@H](O)C2(CC2)C1 ZINC000364418034 347417650 /nfs/dbraw/zinc/41/76/50/347417650.db2.gz SAKOZWMYZHSUFP-WDEREUQCSA-N 1 1 219.288 0.887 20 30 BCEDMO N#CCC[C@@H](C#N)C[N@@H+]1C[C@@H](O)C2(CC2)C1 ZINC000364418034 347417655 /nfs/dbraw/zinc/41/76/55/347417655.db2.gz SAKOZWMYZHSUFP-WDEREUQCSA-N 1 1 219.288 0.887 20 30 BCEDMO 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C=CCNC(=O)C[NH2+]Cc1ccns1 ZINC000404462317 385010962 /nfs/dbraw/zinc/01/09/62/385010962.db2.gz UWJVKCBKBVUSDA-UHFFFAOYSA-N 1 1 211.290 0.535 20 30 BCEDMO CC[N@H+]1C[C@H](C)N(CC(=O)NCC#N)C[C@@H]1C ZINC000408046260 385050166 /nfs/dbraw/zinc/05/01/66/385050166.db2.gz KKOSFBXFEHVMKT-QWRGUYRKSA-N 1 1 238.335 0.041 20 30 BCEDMO C[C@@H](CC#N)NC(=O)[C@H](C)N1CC[NH+](C)CC1 ZINC000407979054 385053599 /nfs/dbraw/zinc/05/35/99/385053599.db2.gz OGBVJIFBCGUMHO-QWRGUYRKSA-N 1 1 238.335 0.041 20 30 BCEDMO C#CCN1CC[NH+](C2(C(N)=O)CCCC2)CC1 ZINC000370870456 385064354 /nfs/dbraw/zinc/06/43/54/385064354.db2.gz MCBBBPJJOWNRAA-UHFFFAOYSA-N 1 1 235.331 0.035 20 30 BCEDMO C=C[C@@H]1OCC[C@H]1C(=O)N[C@H]1CCC[N@H+](C)C1 ZINC000648274020 385065654 /nfs/dbraw/zinc/06/56/54/385065654.db2.gz GIAGTMGDJQYUMH-TUAOUCFPSA-N 1 1 238.331 0.788 20 30 BCEDMO C=C[C@](C)(O)CC(=O)N1CC[C@@H]2C[N@H+](C)C[C@H]21 ZINC000646911936 385065786 /nfs/dbraw/zinc/06/57/86/385065786.db2.gz KAKJWTWUZYHTRL-WZRBSPASSA-N 1 1 238.331 0.476 20 30 BCEDMO C#CCNC(=O)N1CC[C@@]2(C1)CCC[N@H+](C)C2 ZINC000491514102 385071919 /nfs/dbraw/zinc/07/19/19/385071919.db2.gz GRXBLKBHHHRYNW-ZDUSSCGKSA-N 1 1 235.331 0.747 20 30 BCEDMO C[C@H](CC#N)NC(=O)C[N@H+]1CC[C@H](C)C1 ZINC000557595626 385033070 /nfs/dbraw/zinc/03/30/70/385033070.db2.gz IBWHBRZCRVEJJT-VHSXEESVSA-N 1 1 209.293 0.747 20 30 BCEDMO CC[C@@H]1C(=O)NCC[N@H+]1CCCCC#N ZINC000106361296 385118067 /nfs/dbraw/zinc/11/80/67/385118067.db2.gz NUHYLGQPLMIDBR-SNVBAGLBSA-N 1 1 209.293 0.891 20 30 BCEDMO CC[C@@H]1C(=O)NCC[N@@H+]1CCCCC#N ZINC000106361296 385118074 /nfs/dbraw/zinc/11/80/74/385118074.db2.gz NUHYLGQPLMIDBR-SNVBAGLBSA-N 1 1 209.293 0.891 20 30 BCEDMO C#CCNC(=O)[C@@H](C)[N@@H+](C)CCCCCO ZINC000227114559 385089694 /nfs/dbraw/zinc/08/96/94/385089694.db2.gz NWFYGOGEGXGEEZ-LLVKDONJSA-N 1 1 226.320 0.219 20 30 BCEDMO C=CCC[C@@H](O)C[N@H+](C)[C@H]1CCC(=O)N(C)C1 ZINC000559636961 385091462 /nfs/dbraw/zinc/09/14/62/385091462.db2.gz SAZHXTMIFHHVIH-NWDGAFQWSA-N 1 1 240.347 0.866 20 30 BCEDMO C=CCC[C@H](O)C[N@@H+]1CCC[C@H](NC(C)=O)C1 ZINC000246037658 385092499 /nfs/dbraw/zinc/09/24/99/385092499.db2.gz RCMGVBBMBBVJCR-STQMWFEESA-N 1 1 240.347 0.914 20 30 BCEDMO C#CC[N@H+](C)CCCNC(=O)c1cccn1C ZINC000294040297 533108139 /nfs/dbraw/zinc/10/81/39/533108139.db2.gz SLPRLORNIWRHLU-UHFFFAOYSA-N 1 1 233.315 0.710 20 30 BCEDMO CO[C@H]1C[C@@H](C(=O)NCC(C)(C)C#N)[N@H+](C)C1 ZINC000408046874 385151511 /nfs/dbraw/zinc/15/15/11/385151511.db2.gz NKOVMAPZYXERAV-UWVGGRQHSA-N 1 1 239.319 0.371 20 30 BCEDMO CO[C@H]1C[C@@H](C(=O)NCC(C)(C)C#N)[N@@H+](C)C1 ZINC000408046874 385151521 /nfs/dbraw/zinc/15/15/21/385151521.db2.gz NKOVMAPZYXERAV-UWVGGRQHSA-N 1 1 239.319 0.371 20 30 BCEDMO C#CC[N@@H+](C)CCCNC(=O)c1ccncc1 ZINC000294015676 533106986 /nfs/dbraw/zinc/10/69/86/533106986.db2.gz QARSGTPLZFPMCJ-UHFFFAOYSA-N 1 1 231.299 0.767 20 30 BCEDMO CO[C@H]1C[C@@H](C(=O)NC2(C#N)CCC2)[N@H+](C)C1 ZINC000408047961 385176683 /nfs/dbraw/zinc/17/66/83/385176683.db2.gz KEZNSYATFCFRRH-UWVGGRQHSA-N 1 1 237.303 0.268 20 30 BCEDMO CO[C@H]1C[C@@H](C(=O)NC2(C#N)CCC2)[N@@H+](C)C1 ZINC000408047961 385176688 /nfs/dbraw/zinc/17/66/88/385176688.db2.gz KEZNSYATFCFRRH-UWVGGRQHSA-N 1 1 237.303 0.268 20 30 BCEDMO C[C@@H](O)C[N@H+]1CCN(CC2(C#N)CC2)[C@@H](C)C1 ZINC000407970209 385221403 /nfs/dbraw/zinc/22/14/03/385221403.db2.gz ZXCMILBCUHRBFH-NWDGAFQWSA-N 1 1 237.347 0.677 20 30 BCEDMO CC#CCC[N@@H+]1CC[C@@H](S(=O)(=O)NCC)C1 ZINC000157587964 385221695 /nfs/dbraw/zinc/22/16/95/385221695.db2.gz RQTGVVLHZULHSZ-LLVKDONJSA-N 1 1 244.360 0.413 20 30 BCEDMO C[C@H](O)C[N@H+]1CCN(CC2(C#N)CC2)[C@@H](C)C1 ZINC000407970212 385221694 /nfs/dbraw/zinc/22/16/94/385221694.db2.gz ZXCMILBCUHRBFH-RYUDHWBXSA-N 1 1 237.347 0.677 20 30 BCEDMO C#CCN(C)[C@H]1CC[N@H+](C2CCN(C)CC2)C1 ZINC000372370649 533113014 /nfs/dbraw/zinc/11/30/14/533113014.db2.gz RSVYJHUQEFOYIQ-AWEZNQCLSA-N 1 1 235.375 0.720 20 30 BCEDMO C#CCNC(=O)CCN[C@H]1CC[N@H+]2CCCC[C@@H]12 ZINC000491633449 385264448 /nfs/dbraw/zinc/26/44/48/385264448.db2.gz QDHJSHZHJSHCLT-STQMWFEESA-N 1 1 249.358 0.342 20 30 BCEDMO C#CCNC(=O)CC[NH2+][C@H]1CCN2CCCC[C@@H]12 ZINC000491633449 385264467 /nfs/dbraw/zinc/26/44/67/385264467.db2.gz QDHJSHZHJSHCLT-STQMWFEESA-N 1 1 249.358 0.342 20 30 BCEDMO CO[C@H]1C[C@@H](C(=O)N[C@@H](C#N)C2CC2)[N@H+](C)C1 ZINC000408053813 385275323 /nfs/dbraw/zinc/27/53/23/385275323.db2.gz ZSPWPWCHAJWLCV-DCAQKATOSA-N 1 1 237.303 0.124 20 30 BCEDMO CO[C@H]1C[C@@H](C(=O)N[C@@H](C#N)C2CC2)[N@@H+](C)C1 ZINC000408053813 385275331 /nfs/dbraw/zinc/27/53/31/385275331.db2.gz ZSPWPWCHAJWLCV-DCAQKATOSA-N 1 1 237.303 0.124 20 30 BCEDMO C=CCC[C@H](O)C[N@@H+]1CC[C@H]2CN(C)C[C@@H]21 ZINC000644732387 385292127 /nfs/dbraw/zinc/29/21/27/385292127.db2.gz IIVNQOGOMRXEFG-AVGNSLFASA-N 1 1 224.348 0.949 20 30 BCEDMO C#CCN(C)[C@@H]1CC[N@H+](C2CCN(C)CC2)C1 ZINC000372370653 533112176 /nfs/dbraw/zinc/11/21/76/533112176.db2.gz RSVYJHUQEFOYIQ-CQSZACIVSA-N 1 1 235.375 0.720 20 30 BCEDMO C#CC[N@H+]1CCO[C@@H]2CC[C@H](OC)C[C@H]21 ZINC000157897603 385301177 /nfs/dbraw/zinc/30/11/77/385301177.db2.gz LSNIKKIFUQJTEA-QJPTWQEYSA-N 1 1 209.289 0.888 20 30 BCEDMO C#CC[N@@H+]1CCO[C@@H]2CC[C@H](OC)C[C@H]21 ZINC000157897603 385301183 /nfs/dbraw/zinc/30/11/83/385301183.db2.gz LSNIKKIFUQJTEA-QJPTWQEYSA-N 1 1 209.289 0.888 20 30 BCEDMO C=CCC[C@@H](O)C[N@@H+]1CCC[C@@H](OCCO)C1 ZINC000247434497 385336898 /nfs/dbraw/zinc/33/68/98/385336898.db2.gz NXJIMESHNGYHGF-CHWSQXEVSA-N 1 1 243.347 0.787 20 30 BCEDMO C[C@@H](O)CC[N@@H+](C)CCC(=O)N(C)CCC#N ZINC000131711623 385355672 /nfs/dbraw/zinc/35/56/72/385355672.db2.gz RASNHTPJTFQFFD-LLVKDONJSA-N 1 1 241.335 0.451 20 30 BCEDMO C#CCNC(=O)CC[N@@H+]1[C@@H]2CC[C@H]1CCN(C)C2 ZINC000491657005 385376432 /nfs/dbraw/zinc/37/64/32/385376432.db2.gz FPEDLLSVFCEBSN-QWHCGFSZSA-N 1 1 249.358 0.294 20 30 BCEDMO CNC(=O)[C@@]1(C)CC[N@@H+](CCCC#N)C1 ZINC000228070747 385327528 /nfs/dbraw/zinc/32/75/28/385327528.db2.gz FHTXNJJSSRUGHE-NSHDSACASA-N 1 1 209.293 0.748 20 30 BCEDMO C#CC[N@@H+](CC)Cc1cnc(N(C)C)n1C ZINC000491672641 385440310 /nfs/dbraw/zinc/44/03/10/385440310.db2.gz HMGMZDBMEGNWSS-UHFFFAOYSA-N 1 1 220.320 0.941 20 30 BCEDMO C#CC[N@H+](CC)Cc1cnc(N(C)C)n1C ZINC000491672641 385440312 /nfs/dbraw/zinc/44/03/12/385440312.db2.gz HMGMZDBMEGNWSS-UHFFFAOYSA-N 1 1 220.320 0.941 20 30 BCEDMO C=C[C@](C)(O)C(=O)NCC[C@H]1CCC[N@H+](C)C1 ZINC000616234428 385445414 /nfs/dbraw/zinc/44/54/14/385445414.db2.gz VAOAFADPAJFWJW-YPMHNXCESA-N 1 1 240.347 0.772 20 30 BCEDMO CO[C@H]1C[C@@H](C(=O)N(C)CCC#N)[N@@H+](C)C1 ZINC000408029629 385445836 /nfs/dbraw/zinc/44/58/36/385445836.db2.gz IEVGLSUNAONVMN-UWVGGRQHSA-N 1 1 225.292 0.078 20 30 BCEDMO C#CC[NH+](CC#C)C[C@@H](O)COCC(F)(F)F ZINC000292790490 533118825 /nfs/dbraw/zinc/11/88/25/533118825.db2.gz ZUZYKNCYEPWVBB-SNVBAGLBSA-N 1 1 249.232 0.495 20 30 BCEDMO COC(=O)[C@H]1CC[N@@H+](Cc2ccc(C#N)cn2)C1 ZINC000564344615 385537101 /nfs/dbraw/zinc/53/71/01/385537101.db2.gz SMWXDWGZWYMCRS-NSHDSACASA-N 1 1 245.282 0.948 20 30 BCEDMO N#Cc1ccc(N2CCC[N@H+](CCO)CC2)cn1 ZINC000149409473 385542817 /nfs/dbraw/zinc/54/28/17/385542817.db2.gz CUAJGTMLJQGVJE-UHFFFAOYSA-N 1 1 246.314 0.458 20 30 BCEDMO C=C[C@@H](CO)[NH2+]Cc1cc(C(=O)OC)co1 ZINC000309423626 385577795 /nfs/dbraw/zinc/57/77/95/385577795.db2.gz DWSKZCURIQEOQF-VIFPVBQESA-N 1 1 225.244 0.703 20 30 BCEDMO N#CC[C@@]1(O)CC[N@H+](CCOCC(F)F)C1 ZINC000592152725 385567390 /nfs/dbraw/zinc/56/73/90/385567390.db2.gz BWIUKEGHHZKKNO-SNVBAGLBSA-N 1 1 234.246 0.619 20 30 BCEDMO N#CC[C@@]1(O)CC[N@@H+](CCOCC(F)F)C1 ZINC000592152725 385567393 /nfs/dbraw/zinc/56/73/93/385567393.db2.gz BWIUKEGHHZKKNO-SNVBAGLBSA-N 1 1 234.246 0.619 20 30 BCEDMO Cc1cnn(CC[N@H+]2CC[C@@](O)(CC#N)C2)c1 ZINC000592152674 385567469 /nfs/dbraw/zinc/56/74/69/385567469.db2.gz ZYKHCUZVEZXQRU-LBPRGKRZSA-N 1 1 234.303 0.542 20 30 BCEDMO CSCC[N@H+]1CC[C@](O)(CC#N)C1 ZINC000592147139 385567676 /nfs/dbraw/zinc/56/76/76/385567676.db2.gz MBRLYYZIQCABHS-SECBINFHSA-N 1 1 200.307 0.700 20 30 BCEDMO C=CCNC(=O)[C@@H](C)[N@@H+]1CC[C@@](O)(CC#N)C1 ZINC000592145884 385568024 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385630691 /nfs/dbraw/zinc/63/06/91/385630691.db2.gz MNXXFKMIOFMBRF-UHFFFAOYSA-N 1 1 231.299 0.908 20 30 BCEDMO N#CCC[N@@H+]1CC[C@@H](Cn2ccnn2)C1 ZINC000595612056 385634384 /nfs/dbraw/zinc/63/43/84/385634384.db2.gz NNJKVILGDGGCNF-SNVBAGLBSA-N 1 1 205.265 0.514 20 30 BCEDMO N#CCC[N@H+]1CC[C@@H](Cn2ccnn2)C1 ZINC000595612056 385634390 /nfs/dbraw/zinc/63/43/90/385634390.db2.gz NNJKVILGDGGCNF-SNVBAGLBSA-N 1 1 205.265 0.514 20 30 BCEDMO CNC(=O)NC(=O)[C@H](C)[NH2+][C@H]1CCC[C@@H]1C#N ZINC000408198118 385609780 /nfs/dbraw/zinc/60/97/80/385609780.db2.gz LLQSDIGJZVUSCA-YIZRAAEISA-N 1 1 238.291 0.112 20 30 BCEDMO C[C@H](CC#N)N(C)C[C@H](O)C[N@@H+](C)C1CC1 ZINC000336677793 385611702 /nfs/dbraw/zinc/61/17/02/385611702.db2.gz WGXWBUWLXXNDMC-PWSUYJOCSA-N 1 1 225.336 0.675 20 30 BCEDMO C[N@@H+]1CCO[C@H](C(=O)N2CC[C@](C)(C#N)C2)C1 ZINC000598409729 385612463 /nfs/dbraw/zinc/61/24/63/385612463.db2.gz QRVKRPFXXOJBJM-CMPLNLGQSA-N 1 1 237.303 0.079 20 30 BCEDMO C[N@H+]1CCO[C@H](C(=O)N2CC[C@](C)(C#N)C2)C1 ZINC000598409729 385612469 /nfs/dbraw/zinc/61/24/69/385612469.db2.gz QRVKRPFXXOJBJM-CMPLNLGQSA-N 1 1 237.303 0.079 20 30 BCEDMO C=CCCOCC(=O)N1CC[C@H]2C[N@H+](C)C[C@@H]21 ZINC000644822387 385645497 /nfs/dbraw/zinc/64/54/97/385645497.db2.gz SFSYMLTTYIELAP-RYUDHWBXSA-N 1 1 238.331 0.742 20 30 BCEDMO N#CCCS(=O)(=O)N1CC[N@H+]2CCC[C@H]2C1 ZINC000408192769 385672923 /nfs/dbraw/zinc/67/29/23/385672923.db2.gz PCRUTEKOFWRRQJ-JTQLQIEISA-N 1 1 243.332 0.010 20 30 BCEDMO C=CC[C@@H](CO)NC(=O)[C@H]1CCCC[N@@H+]1CC ZINC000185707170 385736058 /nfs/dbraw/zinc/73/60/58/385736058.db2.gz DLYDJDPKGRQRQX-NWDGAFQWSA-N 1 1 240.347 0.914 20 30 BCEDMO C[C@H](C[S@](C)=O)[N@@H+](C)CCCC#N ZINC000185115587 385719868 /nfs/dbraw/zinc/71/98/68/385719868.db2.gz UNPHTEVXSQXVJS-RNCFNFMXSA-N 1 1 202.323 0.989 20 30 BCEDMO CC#CCC[N@H+]1CCC[C@@H](OCCO)C1 ZINC000185028313 385723011 /nfs/dbraw/zinc/72/30/11/385723011.db2.gz UKUABABMAMTHFV-GFCCVEGCSA-N 1 1 211.305 0.873 20 30 BCEDMO CCN(C#N)CC[N@@H+]1CC[C@](O)(CC#N)C1 ZINC000602852315 385826788 /nfs/dbraw/zinc/82/67/88/385826788.db2.gz PBDCXRFRPNZLMM-LLVKDONJSA-N 1 1 222.292 0.140 20 30 BCEDMO CCN(C#N)CC[N@H+]1CC[C@](O)(CC#N)C1 ZINC000602852315 385826790 /nfs/dbraw/zinc/82/67/90/385826790.db2.gz PBDCXRFRPNZLMM-LLVKDONJSA-N 1 1 222.292 0.140 20 30 BCEDMO C=CCCC[NH2+]C[C@H](O)CN1CCCC1 ZINC000308832697 385884222 /nfs/dbraw/zinc/88/42/22/385884222.db2.gz UVZQDTIAZAVUCF-LBPRGKRZSA-N 1 1 212.337 0.999 20 30 BCEDMO C=C(C)[C@@H](CO)[N@H+]1C[C@H](CO)OC(C)(C)C1 ZINC000643253315 385987030 /nfs/dbraw/zinc/98/70/30/385987030.db2.gz JKWIKOQRCHNWBQ-GHMZBOCLSA-N 1 1 229.320 0.395 20 30 BCEDMO COCC#CC[N@H+]1C[C@@H](C)C[C@H](CO)C1 ZINC000643253735 385992009 /nfs/dbraw/zinc/99/20/09/385992009.db2.gz MMDMFAUPQMPDJL-RYUDHWBXSA-N 1 1 211.305 0.587 20 30 BCEDMO COC[C@](C)(C#N)NC(=O)[C@@H]1CCC[N@H+]1C ZINC000408396476 385941202 /nfs/dbraw/zinc/94/12/02/385941202.db2.gz PNGLUPNTXSBOEH-ONGXEEELSA-N 1 1 225.292 0.125 20 30 BCEDMO COC[C@@](C)(C#N)NC(=O)[C@H]1CCC[N@H+]1C ZINC000408396475 385943126 /nfs/dbraw/zinc/94/31/26/385943126.db2.gz PNGLUPNTXSBOEH-MWLCHTKSSA-N 1 1 225.292 0.125 20 30 BCEDMO C#CC[N@H+]1CCCN(c2nccc(OC)n2)CC1 ZINC000370745902 533152714 /nfs/dbraw/zinc/15/27/14/533152714.db2.gz WJWCEGYLZSPEMN-UHFFFAOYSA-N 1 1 246.314 0.631 20 30 BCEDMO C#CC[N@@H+]1CCCN(c2nccc(OC)n2)CC1 ZINC000370745902 533152720 /nfs/dbraw/zinc/15/27/20/533152720.db2.gz WJWCEGYLZSPEMN-UHFFFAOYSA-N 1 1 246.314 0.631 20 30 BCEDMO C[C@H](C#N)C(=O)NCC[N@H+]1CCC[C@H](C)C1 ZINC000345838882 386121765 /nfs/dbraw/zinc/12/17/65/386121765.db2.gz HUDMLYILOOWHPK-WDEREUQCSA-N 1 1 223.320 0.994 20 30 BCEDMO C=CCC[C@H](CO)NC(=O)[C@H]1C[N@H+](C)C[C@@H]1C ZINC000456762559 386090774 /nfs/dbraw/zinc/09/07/74/386090774.db2.gz GAGHUIULDWTDEC-TUAOUCFPSA-N 1 1 240.347 0.627 20 30 BCEDMO C=CCn1cc(CNC(=O)[C@@H]2CCC[N@@H+]2C)nn1 ZINC000424909897 386212234 /nfs/dbraw/zinc/21/22/34/386212234.db2.gz WRCSFMNPHRNUKB-NSHDSACASA-N 1 1 249.318 0.175 20 30 BCEDMO CSCC[N@H+](C)CC(=O)NC1(C#N)CCC1 ZINC000347030311 386219978 /nfs/dbraw/zinc/21/99/78/386219978.db2.gz JACBGVLQXRFTLC-UHFFFAOYSA-N 1 1 241.360 0.844 20 30 BCEDMO CSCC[N@@H+](C)CC(=O)NC1(C#N)CCC1 ZINC000347030311 386219985 /nfs/dbraw/zinc/21/99/85/386219985.db2.gz JACBGVLQXRFTLC-UHFFFAOYSA-N 1 1 241.360 0.844 20 30 BCEDMO C#CCNC(=O)CC[N@@H+](C)Cc1cc(C)on1 ZINC000293348093 533162586 /nfs/dbraw/zinc/16/25/86/533162586.db2.gz DNRXTIFZFAMODN-UHFFFAOYSA-N 1 1 235.287 0.554 20 30 BCEDMO C#CCNC(=O)CC[N@H+](C)Cc1cc(C)on1 ZINC000293348093 533162591 /nfs/dbraw/zinc/16/25/91/533162591.db2.gz DNRXTIFZFAMODN-UHFFFAOYSA-N 1 1 235.287 0.554 20 30 BCEDMO C[C@H](C#N)C(=O)N1CCC[N@H+]([C@H](C)CO)CC1 ZINC000347098047 386246693 /nfs/dbraw/zinc/24/66/93/386246693.db2.gz KXEUHJLNTOGECH-GHMZBOCLSA-N 1 1 239.319 0.061 20 30 BCEDMO C[C@@H](C#N)C(=O)N1CCC[N@H+]([C@@H](C)CO)CC1 ZINC000347098049 386247351 /nfs/dbraw/zinc/24/73/51/386247351.db2.gz KXEUHJLNTOGECH-QWRGUYRKSA-N 1 1 239.319 0.061 20 30 BCEDMO CC[N@@H+](CCNC(=O)[C@@H](C)C#N)C(C)C ZINC000347137799 386257137 /nfs/dbraw/zinc/25/71/37/386257137.db2.gz QHULGYZFZBKTJU-JTQLQIEISA-N 1 1 211.309 0.993 20 30 BCEDMO C[C@@H](O)C[N@@H+](CCC(C)(C)C#N)[C@@H](C)CO ZINC000347210595 386285223 /nfs/dbraw/zinc/28/52/23/386285223.db2.gz UFZUEQPFVBBQEL-WDEREUQCSA-N 1 1 228.336 0.990 20 30 BCEDMO C#CCNC(=O)[C@@H](C)[N@H+]1CCC[C@@H](CO)CC1 ZINC000393960290 386287663 /nfs/dbraw/zinc/28/76/63/386287663.db2.gz NJIPPPAKHFUWQK-VXGBXAGGSA-N 1 1 238.331 0.219 20 30 BCEDMO CCCC[N@@H+](C)CCNS(=O)(=O)[C@@H](C)C#N ZINC000416387065 386307906 /nfs/dbraw/zinc/30/79/06/386307906.db2.gz IXXOKHBVOBAOBA-JTQLQIEISA-N 1 1 247.364 0.550 20 30 BCEDMO C=C(C)C[N@@H+](C)CCCN1C(=O)CNC1=O ZINC000181329581 386350617 /nfs/dbraw/zinc/35/06/17/386350617.db2.gz GQTXANZKKOTGLY-UHFFFAOYSA-N 1 1 225.292 0.436 20 30 BCEDMO C#CCNC(=O)N1CC[C@@H]2CC[N@H+](C)[C@H]2C1 ZINC000371511429 533168733 /nfs/dbraw/zinc/16/87/33/533168733.db2.gz XDVHKLLPCNUQIF-QWRGUYRKSA-N 1 1 221.304 0.355 20 30 BCEDMO C=CCN1C[C@H](C)[N@@H+](CC=C)C[C@H]1C(=O)OC ZINC000451702453 386383616 /nfs/dbraw/zinc/38/36/16/386383616.db2.gz SNTKPPKOXGGBBA-RYUDHWBXSA-N 1 1 238.331 0.906 20 30 BCEDMO C=CCN1C[C@H](C)[N@H+](CC=C)C[C@H]1C(=O)OC ZINC000451702453 386383620 /nfs/dbraw/zinc/38/36/20/386383620.db2.gz SNTKPPKOXGGBBA-RYUDHWBXSA-N 1 1 238.331 0.906 20 30 BCEDMO C=C(C)C[N@@H+](CC)Cc1nc(=O)n(C)[nH]1 ZINC000347397373 386385254 /nfs/dbraw/zinc/38/52/54/386385254.db2.gz GKQWKINAKNZLKR-UHFFFAOYSA-N 1 1 210.281 0.506 20 30 BCEDMO C=C(C)C[N@H+](CC)Cc1nc(=O)n(C)[nH]1 ZINC000347397373 386385259 /nfs/dbraw/zinc/38/52/59/386385259.db2.gz GKQWKINAKNZLKR-UHFFFAOYSA-N 1 1 210.281 0.506 20 30 BCEDMO C=C(C)C[N@H+]1CCC[C@@H](n2cc(CO)nn2)C1 ZINC000292992728 386648507 /nfs/dbraw/zinc/64/85/07/386648507.db2.gz OCNBRKMDJABIMB-GFCCVEGCSA-N 1 1 236.319 0.983 20 30 BCEDMO C=CCNC(=O)[C@@H](C)[N@H+]1CCC[C@H](CO)C1 ZINC000048776221 386601158 /nfs/dbraw/zinc/60/11/58/386601158.db2.gz FUGDTNOOFBIZME-MNOVXSKESA-N 1 1 226.320 0.381 20 30 BCEDMO Cc1c(C(=O)NCC[NH+]2CCC2)nnn1C ZINC000328769145 386618172 /nfs/dbraw/zinc/61/81/72/386618172.db2.gz GIYBYAUZYOBILW-UHFFFAOYSA-N 1 1 223.280 0.134 20 30 BCEDMO N#CCCCC[N@@H+]1CCO[C@H](Cn2cncn2)C1 ZINC000330367132 386676783 /nfs/dbraw/zinc/67/67/83/386676783.db2.gz NBXHPDXSIWTGKC-LBPRGKRZSA-N 1 1 249.318 0.673 20 30 BCEDMO N#CCCCC[N@H+]1CCO[C@H](Cn2cncn2)C1 ZINC000330367132 386676789 /nfs/dbraw/zinc/67/67/89/386676789.db2.gz NBXHPDXSIWTGKC-LBPRGKRZSA-N 1 1 249.318 0.673 20 30 BCEDMO C=CCOCC[N@H+]1CC[C@H](n2cncn2)C1 ZINC000645122475 386732208 /nfs/dbraw/zinc/73/22/08/386732208.db2.gz NNHRVAOFRMEKLI-NSHDSACASA-N 1 1 222.292 0.728 20 30 BCEDMO CC[N@H+]1CCC[C@H](NC(=O)NC[C@H](C)CO)C1 ZINC000330481801 386733875 /nfs/dbraw/zinc/73/38/75/386733875.db2.gz QJVKKTWWESTECZ-QWRGUYRKSA-N 1 1 243.351 0.603 20 30 BCEDMO C[C@H](CO)CNC(=O)NC[C@H]1CCC[N@H+]1C ZINC000330482538 386734130 /nfs/dbraw/zinc/73/41/30/386734130.db2.gz RZLFDSBBFCVGIP-VHSXEESVSA-N 1 1 229.324 0.213 20 30 BCEDMO Cc1[nH+]ccn1CCCNC(=O)NC[C@H](C)O ZINC000330439336 386738184 /nfs/dbraw/zinc/73/81/84/386738184.db2.gz ODAOQQQGJCRYQQ-VIFPVBQESA-N 1 1 240.307 0.466 20 30 BCEDMO C=C(C)CS(=O)(=O)NC[C@H]1CCC[N@@H+]1CC ZINC000192002035 386729518 /nfs/dbraw/zinc/72/95/18/386729518.db2.gz CDCSJVWPGHUIFN-LLVKDONJSA-N 1 1 246.376 0.966 20 30 BCEDMO CC[C@@H](C#N)NC(=O)C[N@@H+](C)[C@H]1CCSC1 ZINC000330569386 386790807 /nfs/dbraw/zinc/79/08/07/386790807.db2.gz MXVHNSLCPWYMNU-UWVGGRQHSA-N 1 1 241.360 0.842 20 30 BCEDMO C[N@@H+](CC(=O)NCCC#N)[C@H]1CCSC1 ZINC000330526626 386773572 /nfs/dbraw/zinc/77/35/72/386773572.db2.gz QSHOIKVYRNGMDP-VIFPVBQESA-N 1 1 227.333 0.454 20 30 BCEDMO C=C(C)C[N@H+]1CCC[C@@](O)(Cn2ccnn2)C1 ZINC000330526250 386773906 /nfs/dbraw/zinc/77/39/06/386773906.db2.gz LTIGVXHBPXLACQ-LBPRGKRZSA-N 1 1 236.319 0.681 20 30 BCEDMO N#CCCCC[N@@H+]1CCC[C@@H](S(N)(=O)=O)C1 ZINC000330656744 386813793 /nfs/dbraw/zinc/81/37/93/386813793.db2.gz QUDFGDYZJHBSPU-SNVBAGLBSA-N 1 1 245.348 0.433 20 30 BCEDMO C=CC[C@H](CO)CNC(=O)[C@@H]1CCC[N@@H+]1C ZINC000330707309 386861822 /nfs/dbraw/zinc/86/18/22/386861822.db2.gz PKFRZOZBSOPFLJ-QWRGUYRKSA-N 1 1 226.320 0.381 20 30 BCEDMO CC#CC[N@H+]1CC[C@H](C(=O)N2CCCC2)C1 ZINC000335761784 386900577 /nfs/dbraw/zinc/90/05/77/386900577.db2.gz CJTSUOOETNSMHF-LBPRGKRZSA-N 1 1 220.316 0.954 20 30 BCEDMO N#CC1CC[NH+]([C@@H]2CCN(C3CC3)C2=O)CC1 ZINC000334857528 386909733 /nfs/dbraw/zinc/90/97/33/386909733.db2.gz ZTEUAOZCTXIRSE-GFCCVEGCSA-N 1 1 233.315 0.985 20 30 BCEDMO C=CCNC(=O)N1CC[N@H+](C)CC[C@H]1C ZINC000334888859 386962554 /nfs/dbraw/zinc/96/25/54/386962554.db2.gz FYEXTRYXAAVHNF-SNVBAGLBSA-N 1 1 211.309 0.908 20 30 BCEDMO CC(C)[C@@H]1CN(C(=O)[C@@H](C)C#N)CC[N@H+]1C ZINC000336419586 387245399 /nfs/dbraw/zinc/24/53/99/387245399.db2.gz NFCDNUADGQSDDY-QWRGUYRKSA-N 1 1 223.320 0.945 20 30 BCEDMO C=CCC[C@H](O)C[N@H+](C)CC1(O)CCOCC1 ZINC000189783327 387289142 /nfs/dbraw/zinc/28/91/42/387289142.db2.gz BDGDFDDQAFPZEL-LBPRGKRZSA-N 1 1 243.347 0.787 20 30 BCEDMO Cn1cc(C[N@H+]2CC[C@H](C(N)=O)C2)cc1C#N ZINC000191157764 387349849 /nfs/dbraw/zinc/34/98/49/387349849.db2.gz KUALVWWQESUEQC-JTQLQIEISA-N 1 1 232.287 0.204 20 30 BCEDMO C#CCC[NH+]1CCN(C(=O)C2=COCCC2)CC1 ZINC000264596819 387391854 /nfs/dbraw/zinc/39/18/54/387391854.db2.gz XAPIIEVHVWYTRZ-UHFFFAOYSA-N 1 1 248.326 0.848 20 30 BCEDMO Cn1cc(C[N@H+]2CC[C@](C)(O)C2)cc1C#N ZINC000191430522 387397584 /nfs/dbraw/zinc/39/75/84/387397584.db2.gz WQPYZJXTKGLOEV-LBPRGKRZSA-N 1 1 219.288 0.853 20 30 BCEDMO C[N@H+]1CC[C@@H](C(=O)NCC2(C#N)CC2)C1 ZINC000515682139 387412802 /nfs/dbraw/zinc/41/28/02/387412802.db2.gz TXYNBGPEZJYKLP-SECBINFHSA-N 1 1 207.277 0.358 20 30 BCEDMO C[C@H](CCC#N)[N@H+]1CCc2nn(C)c(=O)cc2C1 ZINC000515655920 387413540 /nfs/dbraw/zinc/41/35/40/387413540.db2.gz WPUVNOPUHGZXLQ-SNVBAGLBSA-N 1 1 246.314 0.831 20 30 BCEDMO C[C@H]1CC[N@@H+](CC(=O)N[C@H](C#N)C2CC2)C1 ZINC000515667559 387415976 /nfs/dbraw/zinc/41/59/76/387415976.db2.gz NEEYQCMAWALSGT-GXSJLCMTSA-N 1 1 221.304 0.747 20 30 BCEDMO C#CC[NH+]1CCC(c2nc(N(C)C)no2)CC1 ZINC000269281928 387421283 /nfs/dbraw/zinc/42/12/83/387421283.db2.gz KSWMXBYJZUGDPS-UHFFFAOYSA-N 1 1 234.303 0.948 20 30 BCEDMO C=CCCn1cc(C(=O)NCC[NH+]2CCC2)nn1 ZINC000424775268 387501882 /nfs/dbraw/zinc/50/18/82/387501882.db2.gz RRIZVPWUAWHEMB-UHFFFAOYSA-N 1 1 249.318 0.290 20 30 BCEDMO CC#CC(=O)N[C@@H]1CC[N@H+]2CCCC[C@H]12 ZINC000277322545 387533880 /nfs/dbraw/zinc/53/38/80/387533880.db2.gz FYJULZLBMYOOJJ-GHMZBOCLSA-N 1 1 206.289 0.753 20 30 BCEDMO CC[N@@H+](CCN1CCOCC1)C[C@@H](C)C#N ZINC000042449653 387628084 /nfs/dbraw/zinc/62/80/84/387628084.db2.gz VCXCYRWKYVSVHH-LBPRGKRZSA-N 1 1 225.336 0.800 20 30 BCEDMO C#CC[N@H+](C)CCCNC(=O)CC(C)(C)OC ZINC000327972762 387600530 /nfs/dbraw/zinc/60/05/30/387600530.db2.gz GPNFLUJTCJLJCN-UHFFFAOYSA-N 1 1 240.347 0.873 20 30 BCEDMO C=C[C@@](C)(O)CC(=O)N(C)C[C@@H]1CCC[N@H+]1C ZINC000422041657 387547341 /nfs/dbraw/zinc/54/73/41/387547341.db2.gz URCZXPZIPHZHGH-WCQYABFASA-N 1 1 240.347 0.866 20 30 BCEDMO CC#CC(=O)N(C)[C@@H]1CC[N@@H+](C)[C@@H](C)C1 ZINC000278749825 387553628 /nfs/dbraw/zinc/55/36/28/387553628.db2.gz FEDWWWMHRGCNAU-WDEREUQCSA-N 1 1 208.305 0.951 20 30 BCEDMO C#Cc1ccc(C[N@@H+]2CC[C@H](C(N)=O)C2)cc1 ZINC000279085949 387560992 /nfs/dbraw/zinc/56/09/92/387560992.db2.gz SZKVQLCEYDBAHH-ZDUSSCGKSA-N 1 1 228.295 0.975 20 30 BCEDMO CC[N@H+](CCN1CCOCC1)C[C@@H](C)C#N ZINC000042449653 387628080 /nfs/dbraw/zinc/62/80/80/387628080.db2.gz VCXCYRWKYVSVHH-LBPRGKRZSA-N 1 1 225.336 0.800 20 30 BCEDMO CCO[C@@H]1COC[C@H]1[NH2+]CC1(C#N)CC1 ZINC000451948176 387687688 /nfs/dbraw/zinc/68/76/88/387687688.db2.gz RWCBOKAONGQLDY-NXEZZACHSA-N 1 1 210.277 0.684 20 30 BCEDMO C#CC[N@@H+](C)CCCNC(=O)c1ccc(F)nc1 ZINC000328031230 387692641 /nfs/dbraw/zinc/69/26/41/387692641.db2.gz VIKPEUDBIVEFJI-UHFFFAOYSA-N 1 1 249.289 0.906 20 30 BCEDMO C=CCNC(=O)C[N@@H+]1CCCC[C@H]1COC ZINC000452030693 387704914 /nfs/dbraw/zinc/70/49/14/387704914.db2.gz OIJCCSNDRXTGBM-NSHDSACASA-N 1 1 226.320 0.790 20 30 BCEDMO 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C=CC[N@H+]1CC[C@@H]1CNC(=O)c1c[nH]nc1CC ZINC001038440557 710688042 /nfs/dbraw/zinc/68/80/42/710688042.db2.gz DRMQEYYPOATABM-SNVBAGLBSA-N 1 1 248.330 0.962 20 30 BCEDMO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1c[nH]nc1CC ZINC001038440557 710688044 /nfs/dbraw/zinc/68/80/44/710688044.db2.gz DRMQEYYPOATABM-SNVBAGLBSA-N 1 1 248.330 0.962 20 30 BCEDMO CN(CCC#N)C(=O)CC[N@H+]1C[C@@H]2C[C@@H]2C1 ZINC000380379479 712900177 /nfs/dbraw/zinc/90/01/77/712900177.db2.gz MPNHJAVQIKCHFC-PHIMTYICSA-N 1 1 221.304 0.700 20 30 BCEDMO C=C(C)C[N@@H+]1CC[C@@H]1CNC(=O)c1ccnnc1 ZINC001038730967 710704328 /nfs/dbraw/zinc/70/43/28/710704328.db2.gz ADCMWWZTEVNHCG-GFCCVEGCSA-N 1 1 246.314 0.857 20 30 BCEDMO C=C(C)C[N@H+]1CC[C@@H]1CNC(=O)c1ccnnc1 ZINC001038730967 710704332 /nfs/dbraw/zinc/70/43/32/710704332.db2.gz ADCMWWZTEVNHCG-GFCCVEGCSA-N 1 1 246.314 0.857 20 30 BCEDMO C=CC[N@H+]1CC[C@H]1CNC(=O)c1nc(C)c[nH]1 ZINC001038793225 710706940 /nfs/dbraw/zinc/70/69/40/710706940.db2.gz RNCXSKGKTRYMLG-JTQLQIEISA-N 1 1 234.303 0.708 20 30 BCEDMO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1nc(C)c[nH]1 ZINC001038793225 710706943 /nfs/dbraw/zinc/70/69/43/710706943.db2.gz RNCXSKGKTRYMLG-JTQLQIEISA-N 1 1 234.303 0.708 20 30 BCEDMO C=CC[N@H+]1CC[C@H]1CNC(=O)c1cn(CC)nn1 ZINC001038853746 710711903 /nfs/dbraw/zinc/71/19/03/710711903.db2.gz MSJNELURYKNAEG-JTQLQIEISA-N 1 1 249.318 0.288 20 30 BCEDMO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1cn(CC)nn1 ZINC001038853746 710711907 /nfs/dbraw/zinc/71/19/07/710711907.db2.gz MSJNELURYKNAEG-JTQLQIEISA-N 1 1 249.318 0.288 20 30 BCEDMO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1cccnn1 ZINC001038848529 710712955 /nfs/dbraw/zinc/71/29/55/710712955.db2.gz PNJIWSWPDSPEPI-SNVBAGLBSA-N 1 1 232.287 0.467 20 30 BCEDMO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1cccnn1 ZINC001038848529 710712962 /nfs/dbraw/zinc/71/29/62/710712962.db2.gz PNJIWSWPDSPEPI-SNVBAGLBSA-N 1 1 232.287 0.467 20 30 BCEDMO C#CCC[N@H+]1CC[C@@H]1CNC(=O)c1nocc1C ZINC001038888457 710713381 /nfs/dbraw/zinc/71/33/81/710713381.db2.gz ZBCIFNISUGMHBX-LLVKDONJSA-N 1 1 247.298 0.810 20 30 BCEDMO C#CCC[N@@H+]1CC[C@@H]1CNC(=O)c1nocc1C ZINC001038888457 710713383 /nfs/dbraw/zinc/71/33/83/710713383.db2.gz ZBCIFNISUGMHBX-LLVKDONJSA-N 1 1 247.298 0.810 20 30 BCEDMO C=C(C)C[N@H+]1CC[C@@H]1CNC(=O)c1ccn(C)n1 ZINC001039020841 710718274 /nfs/dbraw/zinc/71/82/74/710718274.db2.gz YBDUZJYFJKAQIF-LLVKDONJSA-N 1 1 248.330 0.800 20 30 BCEDMO C=C(C)C[N@@H+]1CC[C@@H]1CNC(=O)c1ccn(C)n1 ZINC001039020841 710718276 /nfs/dbraw/zinc/71/82/76/710718276.db2.gz YBDUZJYFJKAQIF-LLVKDONJSA-N 1 1 248.330 0.800 20 30 BCEDMO C#CC[N@@H+]1CC[C@H]2CC[C@@H](C1)N2C(=O)C(F)F ZINC001039320635 710725045 /nfs/dbraw/zinc/72/50/45/710725045.db2.gz VZFCTGQQZQZXEH-ZJUUUORDSA-N 1 1 242.269 0.950 20 30 BCEDMO C#CC[N@H+]1CC[C@H]2CC[C@@H](C1)N2C(=O)C(F)F ZINC001039320635 710725047 /nfs/dbraw/zinc/72/50/47/710725047.db2.gz VZFCTGQQZQZXEH-ZJUUUORDSA-N 1 1 242.269 0.950 20 30 BCEDMO C#CCC[NH+]1CC(N(C)C(=O)[C@H]2C[C@@H]2C)C1 ZINC001042436206 710783499 /nfs/dbraw/zinc/78/34/99/710783499.db2.gz WIDQWXJZSVWQKI-JQWIXIFHSA-N 1 1 220.316 0.808 20 30 BCEDMO C=CCC[NH+]1CC(N(C)C(=O)Cn2cccn2)C1 ZINC001042475631 710785447 /nfs/dbraw/zinc/78/54/47/710785447.db2.gz GCBNVXCBIQFLBY-UHFFFAOYSA-N 1 1 248.330 0.602 20 30 BCEDMO CC[NH+]1CC(N(C)C(=O)c2cc(C#N)c[nH]2)C1 ZINC001042590204 710792938 /nfs/dbraw/zinc/79/29/38/710792938.db2.gz XQFHXQCHDXHPDO-UHFFFAOYSA-N 1 1 232.287 0.662 20 30 BCEDMO C=CCC[NH+]1CC(N(C)C(=O)c2cnnn2C)C1 ZINC001042675738 710797197 /nfs/dbraw/zinc/79/71/97/710797197.db2.gz YIEKMGCIOOZAIW-UHFFFAOYSA-N 1 1 249.318 0.147 20 30 BCEDMO C#CCN1CC(N(C)C(=O)[C@H]2CCCC[N@H+]2C)C1 ZINC001043094640 710803102 /nfs/dbraw/zinc/80/31/02/710803102.db2.gz ANMAIGJORVMWFJ-CYBMUJFWSA-N 1 1 249.358 0.247 20 30 BCEDMO C=CCN1CC(N(C)C(=O)[C@H]2CC[N@@H+](C)C2)C1 ZINC001044294183 710822763 /nfs/dbraw/zinc/82/27/63/710822763.db2.gz SAZFOJXYZUECQM-NSHDSACASA-N 1 1 237.347 0.267 20 30 BCEDMO C#CC[N@H+]1CC[C@](C)(NC(=O)c2ccccn2)C1 ZINC001046100991 710848346 /nfs/dbraw/zinc/84/83/46/710848346.db2.gz RDGQIWSJTFBFAB-AWEZNQCLSA-N 1 1 243.310 0.909 20 30 BCEDMO C#CC[N@@H+]1CC[C@](C)(NC(=O)c2ccccn2)C1 ZINC001046100991 710848348 /nfs/dbraw/zinc/84/83/48/710848348.db2.gz RDGQIWSJTFBFAB-AWEZNQCLSA-N 1 1 243.310 0.909 20 30 BCEDMO CC#CC[N@@H+]1CC[C@@](C)(NC(=O)c2cocn2)C1 ZINC001046199693 710853976 /nfs/dbraw/zinc/85/39/76/710853976.db2.gz JMTQKELDAQWMKZ-CYBMUJFWSA-N 1 1 247.298 0.892 20 30 BCEDMO CC#CC[N@H+]1CC[C@@](C)(NC(=O)c2cocn2)C1 ZINC001046199693 710853979 /nfs/dbraw/zinc/85/39/79/710853979.db2.gz JMTQKELDAQWMKZ-CYBMUJFWSA-N 1 1 247.298 0.892 20 30 BCEDMO C=CC[N@@H+]1CC[C@@](C)(NC(=O)[C@@H]2CCOC2)C1 ZINC001046177513 710855092 /nfs/dbraw/zinc/85/50/92/710855092.db2.gz JONDHPBOBXOVOU-DGCLKSJQSA-N 1 1 238.331 0.790 20 30 BCEDMO C#CC[N@H+]1CC[C@@](C)(NC(=O)c2cn(C)cn2)C1 ZINC001046240154 710857553 /nfs/dbraw/zinc/85/75/53/710857553.db2.gz YCCKAKJKPQUFBB-CYBMUJFWSA-N 1 1 246.314 0.248 20 30 BCEDMO C#CC[N@@H+]1CC[C@@](C)(NC(=O)c2cn(C)cn2)C1 ZINC001046240154 710857555 /nfs/dbraw/zinc/85/75/55/710857555.db2.gz YCCKAKJKPQUFBB-CYBMUJFWSA-N 1 1 246.314 0.248 20 30 BCEDMO C#CC[N@H+]1CC[C@@](C)(NC(=O)c2ncc[nH]2)C1 ZINC001046301154 710858446 /nfs/dbraw/zinc/85/84/46/710858446.db2.gz PRCZKHCAMOBWKC-GFCCVEGCSA-N 1 1 232.287 0.237 20 30 BCEDMO C#CC[N@@H+]1CC[C@@](C)(NC(=O)c2ncc[nH]2)C1 ZINC001046301154 710858447 /nfs/dbraw/zinc/85/84/47/710858447.db2.gz PRCZKHCAMOBWKC-GFCCVEGCSA-N 1 1 232.287 0.237 20 30 BCEDMO C=CC[N@@H+]1CC[C@](C)(NC(=O)c2ncc[nH]2)C1 ZINC001046301657 710858687 /nfs/dbraw/zinc/85/86/87/710858687.db2.gz SULSKIDQNNLSIC-LBPRGKRZSA-N 1 1 234.303 0.790 20 30 BCEDMO CC#CC[N@@H+]1CC[C@@](C)(NC(=O)c2cnco2)C1 ZINC001046519503 710861071 /nfs/dbraw/zinc/86/10/71/710861071.db2.gz HXXNXKYJGSIXDT-CYBMUJFWSA-N 1 1 247.298 0.892 20 30 BCEDMO CC#CC[N@H+]1CC[C@@](C)(NC(=O)c2cnco2)C1 ZINC001046519503 710861074 /nfs/dbraw/zinc/86/10/74/710861074.db2.gz HXXNXKYJGSIXDT-CYBMUJFWSA-N 1 1 247.298 0.892 20 30 BCEDMO C#CC[N@H+]1CC[C@@](C)(NC(=O)c2cnco2)C1 ZINC001046523837 710861769 /nfs/dbraw/zinc/86/17/69/710861769.db2.gz YPLGXRXTUUAXDL-GFCCVEGCSA-N 1 1 233.271 0.502 20 30 BCEDMO C#CC[N@@H+]1CC[C@@](C)(NC(=O)c2cnco2)C1 ZINC001046523837 710861771 /nfs/dbraw/zinc/86/17/71/710861771.db2.gz YPLGXRXTUUAXDL-GFCCVEGCSA-N 1 1 233.271 0.502 20 30 BCEDMO C=CC[N@@H+]1CC[C@](C)(NC(=O)c2ccnnc2)C1 ZINC001046650566 710863423 /nfs/dbraw/zinc/86/34/23/710863423.db2.gz MUJHXWCGEJEEQU-ZDUSSCGKSA-N 1 1 246.314 0.857 20 30 BCEDMO C#CC[N@H+]1C[C@H]2CN(C(=O)[C@H]3C[C@@H]3C)C[C@H]2C1 ZINC001048656286 710884667 /nfs/dbraw/zinc/88/46/67/710884667.db2.gz CBBXAEGTTITMIU-RVMXOQNASA-N 1 1 232.327 0.666 20 30 BCEDMO C#CC[N@H+]1C[C@H]2CN(C(=O)[C@H](C)OC)C[C@H]2C1 ZINC001048710336 710887351 /nfs/dbraw/zinc/88/73/51/710887351.db2.gz ZRWHAIYCGSKOHF-SDDRHHMPSA-N 1 1 236.315 0.045 20 30 BCEDMO C[C@@H](C#N)C(=O)N1C[C@@H]2C[N@H+](CC3CC3)C[C@@H]2C1 ZINC001048726248 710887674 /nfs/dbraw/zinc/88/76/74/710887674.db2.gz AWCRDKCQZFQQAX-WCFLWFBJSA-N 1 1 247.342 0.946 20 30 BCEDMO C#CC[N@@H+]1C[C@@H]2CCCN(C(C)=O)[C@@H]2C1 ZINC001049936719 710904792 /nfs/dbraw/zinc/90/47/92/710904792.db2.gz WYKPNSDZDTZHHG-NWDGAFQWSA-N 1 1 206.289 0.562 20 30 BCEDMO C=C(C)CC[NH+]1CC2(C1)C[C@H](NC(C)=O)CO2 ZINC001053709686 710920517 /nfs/dbraw/zinc/92/05/17/710920517.db2.gz ZPPGGHBGEDADTP-LBPRGKRZSA-N 1 1 238.331 0.932 20 30 BCEDMO C=C(C)CC[NH+]1CC2(C1)C[C@@H](NC(C)=O)CO2 ZINC001053709685 710920724 /nfs/dbraw/zinc/92/07/24/710920724.db2.gz ZPPGGHBGEDADTP-GFCCVEGCSA-N 1 1 238.331 0.932 20 30 BCEDMO C=CC[NH2+][C@H]1CN(C(=O)Cc2ccn[nH]2)C[C@@H]1C ZINC001054502577 710935961 /nfs/dbraw/zinc/93/59/61/710935961.db2.gz UHJIBFVRGHGQEE-JQWIXIFHSA-N 1 1 248.330 0.575 20 30 BCEDMO C#CC[NH2+][C@H]1CN(C(=O)Cc2ccn[nH]2)C[C@H]1C ZINC001054498794 710936065 /nfs/dbraw/zinc/93/60/65/710936065.db2.gz DNQDLOUGTCSJMX-PWSUYJOCSA-N 1 1 246.314 0.022 20 30 BCEDMO C=CC[NH2+][C@H]1CN(C(=O)c2cnc(C)[nH]2)C[C@@H]1C ZINC001054488116 710936096 /nfs/dbraw/zinc/93/60/96/710936096.db2.gz OZNWNUSFVOMQFP-CABZTGNLSA-N 1 1 248.330 0.954 20 30 BCEDMO C#CC[N@@H+]1CCC[C@@H](NC(=O)c2cn[nH]c2)CC1 ZINC001052228375 710963988 /nfs/dbraw/zinc/96/39/88/710963988.db2.gz APUXDSGSNYBCBO-GFCCVEGCSA-N 1 1 246.314 0.627 20 30 BCEDMO C=C(C)C[N@@H+](CC)CCS(N)(=O)=O ZINC000388368134 711058807 /nfs/dbraw/zinc/05/88/07/711058807.db2.gz WGKYGALTNZLBSH-UHFFFAOYSA-N 1 1 206.311 0.173 20 30 BCEDMO C#C[C@H]([NH2+]CC(=O)NCC=C)[C@H]1CCCO1 ZINC000390240920 711109808 /nfs/dbraw/zinc/10/98/08/711109808.db2.gz HPYGFNHOAQMPBO-WDEREUQCSA-N 1 1 222.288 0.059 20 30 BCEDMO C#C[C@H]([NH2+]Cc1cnnn1C)[C@H]1CCCO1 ZINC000390819809 711136556 /nfs/dbraw/zinc/13/65/56/711136556.db2.gz UWYABCIOHHZWEC-WDEREUQCSA-N 1 1 220.276 0.086 20 30 BCEDMO C=CCN[NH+]=C1CCCc2nc(N)ncc21 ZINC000393437157 711159512 /nfs/dbraw/zinc/15/95/12/711159512.db2.gz LMAMRCARQSWJCF-UHFFFAOYSA-N 1 1 217.276 0.705 20 30 BCEDMO C#CC[N@@H+]1CC[C@]2(C1)CN(C(C)=O)C[C@H](C)O2 ZINC001071107822 711166768 /nfs/dbraw/zinc/16/67/68/711166768.db2.gz ONXRJDUFZYRAMF-AAEUAGOBSA-N 1 1 236.315 0.331 20 30 BCEDMO C#CC[N@H+]1C[C@H](NC(=O)CC)CC[C@H]1C ZINC001071278758 711183287 /nfs/dbraw/zinc/18/32/87/711183287.db2.gz IWFUULATZWCZGH-GHMZBOCLSA-N 1 1 208.305 0.999 20 30 BCEDMO C#CCC[N@@H+]1C[C@H](NC(C)=O)CC[C@H]1C ZINC001071285976 711184124 /nfs/dbraw/zinc/18/41/24/711184124.db2.gz NYBKXBBPUHGACO-ZYHUDNBSSA-N 1 1 208.305 0.999 20 30 BCEDMO CC#CC[N@H+]1C[C@@H](NC(C)=O)CC[C@@H]1C ZINC001071289786 711186272 /nfs/dbraw/zinc/18/62/72/711186272.db2.gz XJJSFZFWYMTXKL-JQWIXIFHSA-N 1 1 208.305 0.999 20 30 BCEDMO C#CC[N@H+]1C[C@@H](NC(=O)c2cnon2)CC[C@H]1C ZINC001071913786 711209687 /nfs/dbraw/zinc/20/96/87/711209687.db2.gz IGZUCGPBRANUSG-ZJUUUORDSA-N 1 1 248.286 0.286 20 30 BCEDMO C#CC[N@@H+]1C[C@@H](NC(=O)c2cnon2)CC[C@H]1C ZINC001071913786 711209692 /nfs/dbraw/zinc/20/96/92/711209692.db2.gz IGZUCGPBRANUSG-ZJUUUORDSA-N 1 1 248.286 0.286 20 30 BCEDMO C#CC[N@@H+]1CCCO[C@@H](CNC(=O)C2CC2)C1 ZINC001073499411 711440026 /nfs/dbraw/zinc/44/00/26/711440026.db2.gz LILFNOONTUQMEK-LBPRGKRZSA-N 1 1 236.315 0.237 20 30 BCEDMO C#CC[N@H+]1CCCO[C@@H](CNC(=O)C2CC2)C1 ZINC001073499411 711440028 /nfs/dbraw/zinc/44/00/28/711440028.db2.gz LILFNOONTUQMEK-LBPRGKRZSA-N 1 1 236.315 0.237 20 30 BCEDMO C=C(C)C[N@H+]1CCCO[C@H](CNC(C)=O)C1 ZINC001073501193 711440389 /nfs/dbraw/zinc/44/03/89/711440389.db2.gz BIQXHEBSVZINFV-GFCCVEGCSA-N 1 1 226.320 0.790 20 30 BCEDMO C=CC[N@H+]1CC[C@@H](NC(=O)c2ccc(C#N)[nH]2)C1 ZINC001010649437 710594014 /nfs/dbraw/zinc/59/40/14/710594014.db2.gz HDYZAVVRBOKPHQ-LLVKDONJSA-N 1 1 244.298 0.876 20 30 BCEDMO C#CC[N@H+]1CC[C@H](NC(=O)c2cc(C)ncn2)C1 ZINC001010652804 710594692 /nfs/dbraw/zinc/59/46/92/710594692.db2.gz VYNMHQINYZPHCF-NSHDSACASA-N 1 1 244.298 0.222 20 30 BCEDMO C#CC[N@@H+]1CC[C@H](NC(=O)c2cc(C)ncn2)C1 ZINC001010652804 710594694 /nfs/dbraw/zinc/59/46/94/710594694.db2.gz VYNMHQINYZPHCF-NSHDSACASA-N 1 1 244.298 0.222 20 30 BCEDMO C=CC[N@H+]1CC[C@H]1CNC(=O)c1cnc(C)n1C ZINC001038633055 710610610 /nfs/dbraw/zinc/61/06/10/710610610.db2.gz FFHVBRHYZJIKDL-NSHDSACASA-N 1 1 248.330 0.719 20 30 BCEDMO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1cnc(C)n1C ZINC001038633055 710610611 /nfs/dbraw/zinc/61/06/11/710610611.db2.gz FFHVBRHYZJIKDL-NSHDSACASA-N 1 1 248.330 0.719 20 30 BCEDMO C#CC[N@H+]1CC[C@@H](NC(=O)C2CC(OC)C2)C1 ZINC001014855292 710613902 /nfs/dbraw/zinc/61/39/02/710613902.db2.gz IZEFGBKVJVUNIY-MOENNCHZSA-N 1 1 236.315 0.235 20 30 BCEDMO C#CC[N@@H+]1CC[C@@H](NC(=O)C2CC(OC)C2)C1 ZINC001014855292 710613903 /nfs/dbraw/zinc/61/39/03/710613903.db2.gz IZEFGBKVJVUNIY-MOENNCHZSA-N 1 1 236.315 0.235 20 30 BCEDMO Nc1ccc(C=[NH+][N-]c2cc[nH+]cc2)cn1 ZINC000381432638 710636797 /nfs/dbraw/zinc/63/67/97/710636797.db2.gz XCBQBPWHZBCGDT-UHFFFAOYSA-N 1 1 213.244 0.757 20 30 BCEDMO C=CC[NH2+][C@H]1CCN(C(=O)CCc2nc[nH]n2)C1 ZINC001018685669 710667245 /nfs/dbraw/zinc/66/72/45/710667245.db2.gz ULJMIEKMWAIDFN-JTQLQIEISA-N 1 1 249.318 0.114 20 30 BCEDMO C#CCC[N@@H+]1CC[C@H]1CNC(=O)[C@H]1[C@@H]2COC[C@@H]21 ZINC001038607989 710699394 /nfs/dbraw/zinc/69/93/94/710699394.db2.gz NUFLHYUPODPJRH-WUHRBBMRSA-N 1 1 248.326 0.093 20 30 BCEDMO COCCCO[NH+]=Cc1c(C)nn(C)c1N ZINC000382109221 710787472 /nfs/dbraw/zinc/78/74/72/710787472.db2.gz JRXOTFZAENUVAN-UHFFFAOYSA-N 1 1 226.280 0.698 20 30 BCEDMO C=CCC[NH+]1CC(N(C)C(=O)c2cn[nH]c2)C1 ZINC001042503697 710789231 /nfs/dbraw/zinc/78/92/31/710789231.db2.gz ULYAADHDJDGDLM-UHFFFAOYSA-N 1 1 234.303 0.742 20 30 BCEDMO C#C[C@](C)(CC)[NH2+]C[C@@H](O)CN1CCCC1 ZINC000384227107 710837342 /nfs/dbraw/zinc/83/73/42/710837342.db2.gz VRVIWPGYGAQIPN-CHWSQXEVSA-N 1 1 224.348 0.835 20 30 BCEDMO C=CC[N@H+]1CCC[C@@H](NC(=O)c2nnc[nH]2)CC1 ZINC001052800372 710917529 /nfs/dbraw/zinc/91/75/29/710917529.db2.gz IPVBRDQVAJNRPL-SNVBAGLBSA-N 1 1 249.318 0.575 20 30 BCEDMO C=CC[N@@H+]1CCC[C@@H](NC(=O)c2ncn[nH]2)CC1 ZINC001052800372 710917531 /nfs/dbraw/zinc/91/75/31/710917531.db2.gz IPVBRDQVAJNRPL-SNVBAGLBSA-N 1 1 249.318 0.575 20 30 BCEDMO C=CC[N@H+]1CCC[C@@H](NC(=O)c2ncn[nH]2)CC1 ZINC001052800372 710917533 /nfs/dbraw/zinc/91/75/33/710917533.db2.gz IPVBRDQVAJNRPL-SNVBAGLBSA-N 1 1 249.318 0.575 20 30 BCEDMO C=CC[N@@H+]1CCC[C@@H](NC(=O)c2nc[nH]n2)CC1 ZINC001052800372 710917537 /nfs/dbraw/zinc/91/75/37/710917537.db2.gz IPVBRDQVAJNRPL-SNVBAGLBSA-N 1 1 249.318 0.575 20 30 BCEDMO C=CC[N@H+]1CCC[C@@H](NC(=O)c2nc[nH]n2)CC1 ZINC001052800372 710917539 /nfs/dbraw/zinc/91/75/39/710917539.db2.gz IPVBRDQVAJNRPL-SNVBAGLBSA-N 1 1 249.318 0.575 20 30 BCEDMO C=CC[NH2+][C@@H]1CN(C(=O)c2[nH]nnc2C)C[C@@H]1C ZINC001054963109 710942962 /nfs/dbraw/zinc/94/29/62/710942962.db2.gz WYUJKYFCWHYFND-WCBMZHEXSA-N 1 1 249.318 0.349 20 30 BCEDMO C#CC[N@@H+](C)CCCNCc1ccnn1CC ZINC000383085762 710965914 /nfs/dbraw/zinc/96/59/14/710965914.db2.gz VLCDFAYLQUCBJL-UHFFFAOYSA-N 1 1 234.347 0.948 20 30 BCEDMO C#CC[N@H+](C)CCCNCc1ccnn1CC ZINC000383085762 710965916 /nfs/dbraw/zinc/96/59/16/710965916.db2.gz VLCDFAYLQUCBJL-UHFFFAOYSA-N 1 1 234.347 0.948 20 30 BCEDMO C#CCNC(=O)C[N@H+]1CC[C@@H]2CCC[C@@H]21 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C=CC[N@@H+]1CCC2(CN(C(=O)[C@H](C)C#N)C2)C1 ZINC001072558782 711381940 /nfs/dbraw/zinc/38/19/40/711381940.db2.gz BJUUUKSOONLZPM-LLVKDONJSA-N 1 1 233.315 0.866 20 30 BCEDMO C=CC[N@H+]1CCCO[C@@H](CNC(C)=O)C1 ZINC001073499203 711440550 /nfs/dbraw/zinc/44/05/50/711440550.db2.gz GAHCOHFTMSTYHY-NSHDSACASA-N 1 1 212.293 0.399 20 30 BCEDMO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1ccn(C)n1 ZINC001039022631 711453834 /nfs/dbraw/zinc/45/38/34/711453834.db2.gz RODTXAAHYXEOQD-SNVBAGLBSA-N 1 1 234.303 0.410 20 30 BCEDMO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccn(C)n1 ZINC001039022631 711453836 /nfs/dbraw/zinc/45/38/36/711453836.db2.gz RODTXAAHYXEOQD-SNVBAGLBSA-N 1 1 234.303 0.410 20 30 BCEDMO C#CCC[N@@H+]1CC[C@H](NC(=O)c2ocnc2C)C1 ZINC001010464978 711454516 /nfs/dbraw/zinc/45/45/16/711454516.db2.gz UCILENUUIIOMMI-NSHDSACASA-N 1 1 247.298 0.810 20 30 BCEDMO C=CC[N@@H+]1CC[C@@H]1CNC(=O)c1ccc(C#N)[nH]1 ZINC001038168181 711455001 /nfs/dbraw/zinc/45/50/01/711455001.db2.gz JVYVJKHBKOALCS-LLVKDONJSA-N 1 1 244.298 0.876 20 30 BCEDMO C=CC[N@H+]1CC[C@@H]1CNC(=O)c1ccc(C#N)[nH]1 ZINC001038168181 711455004 /nfs/dbraw/zinc/45/50/04/711455004.db2.gz JVYVJKHBKOALCS-LLVKDONJSA-N 1 1 244.298 0.876 20 30 BCEDMO N#CCN1CC[NH+](Cc2cc[nH]c(=O)c2)CC1 ZINC000891901724 711557483 /nfs/dbraw/zinc/55/74/83/711557483.db2.gz FLFYFYHUZQOOIE-UHFFFAOYSA-N 1 1 232.287 0.428 20 30 BCEDMO C=CCC[N@H+]1CC[C@@H]1CNC(=O)[C@H]1CCCO1 ZINC001038041394 711565938 /nfs/dbraw/zinc/56/59/38/711565938.db2.gz RZLFHFUPAYFZOW-VXGBXAGGSA-N 1 1 238.331 0.932 20 30 BCEDMO C=CC[C@@H]1CC[N@@H+]1Cc1cc(=O)n(C)c(=O)n1C ZINC000934469323 711587653 /nfs/dbraw/zinc/58/76/53/711587653.db2.gz SIXMWQIZFYPMLY-SNVBAGLBSA-N 1 1 249.314 0.234 20 30 BCEDMO C=CC[C@@H]1CC[N@H+]1CCS(C)(=O)=O ZINC000934469433 711587799 /nfs/dbraw/zinc/58/77/99/711587799.db2.gz BZFUYFGEJPUMJZ-SECBINFHSA-N 1 1 203.307 0.681 20 30 BCEDMO C=CC[C@@H]1CC[N@@H+]1CCS(C)(=O)=O ZINC000934469433 711587800 /nfs/dbraw/zinc/58/78/00/711587800.db2.gz BZFUYFGEJPUMJZ-SECBINFHSA-N 1 1 203.307 0.681 20 30 BCEDMO C#CCC[N@@H+]1C[C@@H]2CCN(C(=O)CC)[C@@H]2C1 ZINC001075467490 711631863 /nfs/dbraw/zinc/63/18/63/711631863.db2.gz NINRZWSSLWHBCH-NWDGAFQWSA-N 1 1 220.316 0.952 20 30 BCEDMO C=CC[N@@H+]1C[C@@H]2CCN(C(=O)C(F)F)[C@@H]2C1 ZINC001075471932 711644011 /nfs/dbraw/zinc/64/40/11/711644011.db2.gz DGSZYVRCXYSZGO-DTWKUNHWSA-N 1 1 230.258 0.970 20 30 BCEDMO C#CC[N@@H+]1C[C@@H]2CCN(C(=O)[C@H]3CCCO3)[C@@H]2C1 ZINC001075523962 711685572 /nfs/dbraw/zinc/68/55/72/711685572.db2.gz HYHVBXDJSFUPDZ-YNEHKIRRSA-N 1 1 248.326 0.331 20 30 BCEDMO C[N@H+](CC1=CCCOC1)C[C@H](O)CC#N ZINC000930997729 711706330 /nfs/dbraw/zinc/70/63/30/711706330.db2.gz KQIYNUPDNYOFII-LLVKDONJSA-N 1 1 210.277 0.539 20 30 BCEDMO C#CCNC(=O)C[N@@H+]1CCCC[C@@H]1COCC ZINC000313210435 711715376 /nfs/dbraw/zinc/71/53/76/711715376.db2.gz PHPJZJDFBFFDKE-GFCCVEGCSA-N 1 1 238.331 0.627 20 30 BCEDMO CC(C)[C@H]1C[N@@H+](C)CCN1C(=O)NCCC#N ZINC000335290798 711723071 /nfs/dbraw/zinc/72/30/71/711723071.db2.gz LIQGCQCQRWREST-LLVKDONJSA-N 1 1 238.335 0.882 20 30 BCEDMO C#CC[N@@H+]1CCC[C@H]1CNC(=O)c1cn(C)cn1 ZINC001027824821 711736493 /nfs/dbraw/zinc/73/64/93/711736493.db2.gz PHDOJYQBTNCKOP-NSHDSACASA-N 1 1 246.314 0.248 20 30 BCEDMO C#CC[N@H+]1CCC[C@H]1CNC(=O)c1n[nH]cc1C ZINC001027868695 711739778 /nfs/dbraw/zinc/73/97/78/711739778.db2.gz RUVBNCPSTOVAEP-NSHDSACASA-N 1 1 246.314 0.546 20 30 BCEDMO C#CC[N@@H+]1CCC[C@H]1CNC(=O)c1n[nH]cc1C ZINC001027868695 711739779 /nfs/dbraw/zinc/73/97/79/711739779.db2.gz RUVBNCPSTOVAEP-NSHDSACASA-N 1 1 246.314 0.546 20 30 BCEDMO C=CC[N@H+]1CCCN(C(=O)Cc2cnoc2)CC1 ZINC000981807796 711756088 /nfs/dbraw/zinc/75/60/88/711756088.db2.gz AXVHLVLQEZXXMP-UHFFFAOYSA-N 1 1 249.314 0.937 20 30 BCEDMO C=CC[N@H+]1CC[C@H]1CNC(=O)c1cnn(C)c1 ZINC001038034853 711759243 /nfs/dbraw/zinc/75/92/43/711759243.db2.gz CMMDCIVDCLVDLS-NSHDSACASA-N 1 1 234.303 0.410 20 30 BCEDMO C=CC[N@@H+]1CC[C@H]1CNC(=O)c1cnn(C)c1 ZINC001038034853 711759244 /nfs/dbraw/zinc/75/92/44/711759244.db2.gz CMMDCIVDCLVDLS-NSHDSACASA-N 1 1 234.303 0.410 20 30 BCEDMO CC[N@H+]1C[C@@H]2CCN(C(=O)[C@@H](C)C#N)[C@@H]2C1 ZINC001075615990 711760387 /nfs/dbraw/zinc/76/03/87/711760387.db2.gz GBAYDVBOEXJJBA-GARJFASQSA-N 1 1 221.304 0.699 20 30 BCEDMO C[C@@H](C#N)C(=O)N1CC[C@H]2C[N@H+](CCF)C[C@H]21 ZINC001075621120 711761294 /nfs/dbraw/zinc/76/12/94/711761294.db2.gz OVYVIBRBEJOSJP-GARJFASQSA-N 1 1 239.294 0.648 20 30 BCEDMO C[C@@H](C#N)C(=O)N1CC[C@H]2C[N@@H+](CCF)C[C@H]21 ZINC001075621120 711761295 /nfs/dbraw/zinc/76/12/95/711761295.db2.gz OVYVIBRBEJOSJP-GARJFASQSA-N 1 1 239.294 0.648 20 30 BCEDMO C=CCNC(=O)[C@@H](C)[N@H+]1CC[C@H](C(C)(C)O)C1 ZINC000721831029 711778133 /nfs/dbraw/zinc/77/81/33/711778133.db2.gz DYTTVOZWJJXVJI-MNOVXSKESA-N 1 1 240.347 0.770 20 30 BCEDMO C=CCOCCCC(=O)NC[C@H]1CC[N@@H+]1C ZINC000928564059 711778456 /nfs/dbraw/zinc/77/84/56/711778456.db2.gz QYCSWKYVUVPRIY-LLVKDONJSA-N 1 1 226.320 0.790 20 30 BCEDMO C[C@H]([NH2+][C@H]1CC[C@H](C#N)C1)C1N=NC(=O)N1C ZINC000895175526 711779516 /nfs/dbraw/zinc/77/95/16/711779516.db2.gz MWXQVCYYHLFTKO-CIUDSAMLSA-N 1 1 235.291 0.864 20 30 BCEDMO N#Cc1ccc(NCC[NH2+]Cc2c[nH]cn2)nc1 ZINC000897396956 711789549 /nfs/dbraw/zinc/78/95/49/711789549.db2.gz SMGAEXRXLQASDE-UHFFFAOYSA-N 1 1 242.286 0.878 20 30 BCEDMO N#Cc1cccc(C(=O)OCC[NH+]2CCC2)n1 ZINC000861391903 711790775 /nfs/dbraw/zinc/79/07/75/711790775.db2.gz KZKQRGHRZPPRBX-UHFFFAOYSA-N 1 1 231.255 0.816 20 30 BCEDMO C#CC[N@H+](C)CCCN1C(=O)N[C@H](CC)C1=O ZINC000925313031 711798064 /nfs/dbraw/zinc/79/80/64/711798064.db2.gz LAPJXAYBHLXRHG-SNVBAGLBSA-N 1 1 237.303 0.272 20 30 BCEDMO C=CC[N@H+]1C[C@@H]2CCN(C(=O)c3cn[nH]n3)[C@@H]2C1 ZINC001075981485 711800296 /nfs/dbraw/zinc/80/02/96/711800296.db2.gz JTJISQGZEROBTE-GXSJLCMTSA-N 1 1 247.302 0.137 20 30 BCEDMO C=C(C)CC[N@H+]1C[C@@H](O)[C@H](NC(=O)CC)C1 ZINC001076653170 711807078 /nfs/dbraw/zinc/80/70/78/711807078.db2.gz BWLXZLFWBOLCRG-GHMZBOCLSA-N 1 1 226.320 0.524 20 30 BCEDMO C=CCC[N@H+]1C[C@@H](O)[C@H](NC(=O)C(C)C)C1 ZINC001076753744 711808411 /nfs/dbraw/zinc/80/84/11/711808411.db2.gz XPLRHCZIFLBBJJ-GHMZBOCLSA-N 1 1 226.320 0.380 20 30 BCEDMO C=CC[N@H+]1C[C@@H](O)[C@H](NC(=O)C2CC=CC2)C1 ZINC001076826975 711809040 /nfs/dbraw/zinc/80/90/40/711809040.db2.gz SIUTUBLSHBKZGF-VXGBXAGGSA-N 1 1 236.315 0.300 20 30 BCEDMO C=CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)C2CC=CC2)C1 ZINC001076826975 711809041 /nfs/dbraw/zinc/80/90/41/711809041.db2.gz SIUTUBLSHBKZGF-VXGBXAGGSA-N 1 1 236.315 0.300 20 30 BCEDMO CC#CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)C2=CCCC2)C1 ZINC001076874649 711809263 /nfs/dbraw/zinc/80/92/63/711809263.db2.gz DAVIZAJEPOIUHA-CHWSQXEVSA-N 1 1 248.326 0.281 20 30 BCEDMO CC#CC[N@H+]1C[C@@H](O)[C@H](NC(=O)C2=CCCC2)C1 ZINC001076874649 711809264 /nfs/dbraw/zinc/80/92/64/711809264.db2.gz DAVIZAJEPOIUHA-CHWSQXEVSA-N 1 1 248.326 0.281 20 30 BCEDMO C=C(CC[NH+](C)C)C(=O)NCC#CCN(C)C ZINC000913524564 711823391 /nfs/dbraw/zinc/82/33/91/711823391.db2.gz RQQLUFSDYBIEQG-UHFFFAOYSA-N 1 1 237.347 0.176 20 30 BCEDMO C#CCC[N@H+]1CC[C@H]1CNC(=O)c1cscn1 ZINC001038099273 711824967 /nfs/dbraw/zinc/82/49/67/711824967.db2.gz LFFUGGAPVXZNKV-JTQLQIEISA-N 1 1 249.339 0.971 20 30 BCEDMO C#CCC[N@@H+]1CC[C@H]1CNC(=O)c1cscn1 ZINC001038099273 711824968 /nfs/dbraw/zinc/82/49/68/711824968.db2.gz LFFUGGAPVXZNKV-JTQLQIEISA-N 1 1 249.339 0.971 20 30 BCEDMO C=CCN1CC(NC(=O)[C@@H]2CC[N@@H+](C)[C@@H]2C)C1 ZINC001030334851 711831299 /nfs/dbraw/zinc/83/12/99/711831299.db2.gz CGQKGBLEONJSBH-ZYHUDNBSSA-N 1 1 237.347 0.313 20 30 BCEDMO C#CCC[N@H+]1CC[C@@H]1CNC(=O)c1ncoc1C ZINC001038095505 711856077 /nfs/dbraw/zinc/85/60/77/711856077.db2.gz IBSFTUHIEANOEP-LLVKDONJSA-N 1 1 247.298 0.810 20 30 BCEDMO C#CCC[N@@H+]1CC[C@@H]1CNC(=O)c1ncoc1C ZINC001038095505 711856078 /nfs/dbraw/zinc/85/60/78/711856078.db2.gz IBSFTUHIEANOEP-LLVKDONJSA-N 1 1 247.298 0.810 20 30 BCEDMO CC#CC[N@H+]1CCC[C@@H](NC(C)=O)[C@@H]1C ZINC000992930494 711861748 /nfs/dbraw/zinc/86/17/48/711861748.db2.gz ZLWNNPWMMQBYGG-CMPLNLGQSA-N 1 1 208.305 0.999 20 30 BCEDMO C=CCC[N@@H+]1CC[C@H]1CNC(=O)c1[nH]nnc1C ZINC001038583133 711877773 /nfs/dbraw/zinc/87/77/73/711877773.db2.gz SFGPHHIWAHMCIX-JTQLQIEISA-N 1 1 249.318 0.493 20 30 BCEDMO C=CC[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cn(C)cn1 ZINC001032353550 711913806 /nfs/dbraw/zinc/91/38/06/711913806.db2.gz ANFHKGJUAKLHGJ-QWRGUYRKSA-N 1 1 246.314 0.505 20 30 BCEDMO C=CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)c1cn(C)cn1 ZINC001032353550 711913807 /nfs/dbraw/zinc/91/38/07/711913807.db2.gz ANFHKGJUAKLHGJ-QWRGUYRKSA-N 1 1 246.314 0.505 20 30 BCEDMO C=CC[N@H+]1C[C@@H](O)[C@H](NC(=O)[C@@H]2CC23CC3)C1 ZINC001077733076 711915377 /nfs/dbraw/zinc/91/53/77/711915377.db2.gz UQPAETHRLKSDJT-HBNTYKKESA-N 1 1 236.315 0.134 20 30 BCEDMO C=CC[N@@H+]1C[C@@H](O)[C@H](NC(=O)[C@@H]2CC23CC3)C1 ZINC001077733076 711915378 /nfs/dbraw/zinc/91/53/78/711915378.db2.gz UQPAETHRLKSDJT-HBNTYKKESA-N 1 1 236.315 0.134 20 30 BCEDMO C=CC[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)[C@]12C[C@H]1COC2 ZINC001032414254 711917434 /nfs/dbraw/zinc/91/74/34/711917434.db2.gz 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