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(C)c1ccc2c(c1)CNC2 675070218 537781495 /nfs/dbraw/zinc/78/14/95/537781495.db2.gz RUEZDJHTIAFUJP-UHFFFAOYSA-N 0 3 159.232 2.323 20 30 AEEDHN C=C[C@@H](C)N[C@@H](C)c1cncs1 157238566 538017220 /nfs/dbraw/zinc/01/72/20/538017220.db2.gz YUCTXKWILOOAIQ-SFYZADRCSA-N 0 3 182.292 2.368 20 30 AEEDHN C=C[C@H](C)N[C@H](C)c1cncs1 157238723 538017329 /nfs/dbraw/zinc/01/73/29/538017329.db2.gz YUCTXKWILOOAIQ-JGVFFNPUSA-N 0 3 182.292 2.368 20 30 AEEDHN C=C[C@H](C)N[C@@H](C)c1cnn(CC)c1 157259706 538017762 /nfs/dbraw/zinc/01/77/62/538017762.db2.gz GTBQEXATCBORPK-UWVGGRQHSA-N 0 3 193.294 2.128 20 30 AEEDHN C=C[C@H](C)N[C@@H](C)c1cncs1 157238389 538018153 /nfs/dbraw/zinc/01/81/53/538018153.db2.gz YUCTXKWILOOAIQ-YUMQZZPRSA-N 0 3 182.292 2.368 20 30 AEEDHN C=C[C@@H](C)N[C@H](C)c1cnn(CC)c1 157259852 538018782 /nfs/dbraw/zinc/01/87/82/538018782.db2.gz GTBQEXATCBORPK-NXEZZACHSA-N 0 3 193.294 2.128 20 30 AEEDHN C=C[C@@H](C)N[C@@H](C)c1cnn(CC)c1 157260008 538019843 /nfs/dbraw/zinc/01/98/43/538019843.db2.gz GTBQEXATCBORPK-ZJUUUORDSA-N 0 3 193.294 2.128 20 30 AEEDHN C=C[C@@H](C)N[C@H](C)c1cncs1 157238869 538019969 /nfs/dbraw/zinc/01/99/69/538019969.db2.gz YUCTXKWILOOAIQ-HTQZYQBOSA-N 0 3 182.292 2.368 20 30 AEEDHN C=C[C@H](C)N[C@H](C)c1cnn(CC)c1 157259554 538020249 /nfs/dbraw/zinc/02/02/49/538020249.db2.gz GTBQEXATCBORPK-VHSXEESVSA-N 0 3 193.294 2.128 20 30 AEEDHN C=CC[C@H](C)NCc1cncs1 157469920 538022886 /nfs/dbraw/zinc/02/28/86/538022886.db2.gz SULWOEDKSOYHDQ-QMMMGPOBSA-N 0 3 182.292 2.197 20 30 AEEDHN C=CC[C@@H](C)NCc1cncs1 157470074 538024284 /nfs/dbraw/zinc/02/42/84/538024284.db2.gz SULWOEDKSOYHDQ-MRVPVSSYSA-N 0 3 182.292 2.197 20 30 AEEDHN C=C(C)CNCc1ccc(C)cn1 160305195 538044396 /nfs/dbraw/zinc/04/43/96/538044396.db2.gz LFWMESIMWAOVNG-UHFFFAOYSA-N 0 3 176.263 2.056 20 30 AEEDHN C=C(C)CNCc1cccc(O)c1 160317050 538044576 /nfs/dbraw/zinc/04/45/76/538044576.db2.gz WOYWXNBMZDIVOZ-UHFFFAOYSA-N 0 3 177.247 2.058 20 30 AEEDHN C=C(C)CNCc1scnc1C 160320840 538046227 /nfs/dbraw/zinc/04/62/27/538046227.db2.gz ZSXYCWABPYNVGB-UHFFFAOYSA-N 0 3 182.292 2.117 20 30 AEEDHN C=C[C@@H](C)N[C@H](C)c1ccccn1 160896425 538048344 /nfs/dbraw/zinc/04/83/44/538048344.db2.gz VLMUXJOQFZVWFZ-NXEZZACHSA-N 0 3 176.263 2.307 20 30 AEEDHN C=C[C@@H](C)N[C@@H](C)c1ccccn1 160896164 538048885 /nfs/dbraw/zinc/04/88/85/538048885.db2.gz VLMUXJOQFZVWFZ-ZJUUUORDSA-N 0 3 176.263 2.307 20 30 AEEDHN C=C[C@H](C)N[C@H](C)c1ccccn1 160896301 538049219 /nfs/dbraw/zinc/04/92/19/538049219.db2.gz VLMUXJOQFZVWFZ-VHSXEESVSA-N 0 3 176.263 2.307 20 30 AEEDHN C=C[C@H](C)N[C@@H](C)c1ccccn1 160896027 538051502 /nfs/dbraw/zinc/05/15/02/538051502.db2.gz VLMUXJOQFZVWFZ-UWVGGRQHSA-N 0 3 176.263 2.307 20 30 AEEDHN C=C[C@H](C)N[C@H](C)c1cccnc1 161467849 538058186 /nfs/dbraw/zinc/05/81/86/538058186.db2.gz OHNFHCRBSQSBSU-VHSXEESVSA-N 0 3 176.263 2.307 20 30 AEEDHN C=C[C@@H](C)N[C@@H](C)c1cccnc1 161467735 538058315 /nfs/dbraw/zinc/05/83/15/538058315.db2.gz OHNFHCRBSQSBSU-ZJUUUORDSA-N 0 3 176.263 2.307 20 30 AEEDHN C=C[C@H](C)N[C@@H](C)c1cccnc1 161467612 538059012 /nfs/dbraw/zinc/05/90/12/538059012.db2.gz OHNFHCRBSQSBSU-UWVGGRQHSA-N 0 3 176.263 2.307 20 30 AEEDHN C=C[C@@H](C)N[C@H](C)c1cccnc1 161467972 538059832 /nfs/dbraw/zinc/05/98/32/538059832.db2.gz OHNFHCRBSQSBSU-NXEZZACHSA-N 0 3 176.263 2.307 20 30 AEEDHN C=CC[C@H](C)N[C@@H](C)c1nccn1C 162322853 538068780 /nfs/dbraw/zinc/06/87/80/538068780.db2.gz JUOLBTNUBUNQHL-UWVGGRQHSA-N 0 3 193.294 2.035 20 30 AEEDHN C=CC[C@H](C)N[C@H](C)c1nccn1C 162323102 538069374 /nfs/dbraw/zinc/06/93/74/538069374.db2.gz JUOLBTNUBUNQHL-VHSXEESVSA-N 0 3 193.294 2.035 20 30 AEEDHN C=CC[C@@H](C)N[C@H](C)c1nccn1C 162323227 538070378 /nfs/dbraw/zinc/07/03/78/538070378.db2.gz JUOLBTNUBUNQHL-NXEZZACHSA-N 0 3 193.294 2.035 20 30 AEEDHN C=CC[C@@H](C)N[C@@H](C)c1nccn1C 162322972 538070403 /nfs/dbraw/zinc/07/04/03/538070403.db2.gz JUOLBTNUBUNQHL-ZJUUUORDSA-N 0 3 193.294 2.035 20 30 AEEDHN C=C[C@H](C)NCc1ccc(O)cc1 163456043 538082797 /nfs/dbraw/zinc/08/27/97/538082797.db2.gz CGPCLQGKHILILJ-VIFPVBQESA-N 0 3 177.247 2.056 20 30 AEEDHN CCN(C)Cc1cc(F)cc(C#N)c1 163540106 538084211 /nfs/dbraw/zinc/08/42/11/538084211.db2.gz FOJLVPKTVACHMI-UHFFFAOYSA-N 0 3 192.237 2.149 20 30 AEEDHN C=C[C@@H](C)NCc1ccc(O)cc1 163456152 538084355 /nfs/dbraw/zinc/08/43/55/538084355.db2.gz CGPCLQGKHILILJ-SECBINFHSA-N 0 3 177.247 2.056 20 30 AEEDHN C=C[C@H](C)NCc1cnn(C(C)C)c1 165866569 538158029 /nfs/dbraw/zinc/15/80/29/538158029.db2.gz BZFURZZLMBLVOJ-JTQLQIEISA-N 0 3 193.294 2.128 20 30 AEEDHN C=C[C@@H](C)NCc1cnn(C(C)C)c1 165866692 538158620 /nfs/dbraw/zinc/15/86/20/538158620.db2.gz BZFURZZLMBLVOJ-SNVBAGLBSA-N 0 3 193.294 2.128 20 30 AEEDHN C=C(C)CNCc1cnc(CC)s1 167437803 538172452 /nfs/dbraw/zinc/17/24/52/538172452.db2.gz SSQIIUBZPODJHB-UHFFFAOYSA-N 0 3 196.319 2.371 20 30 AEEDHN C=C(C)CN[C@H](C)c1cnn(CC)c1 167462507 538172873 /nfs/dbraw/zinc/17/28/73/538172873.db2.gz LGHHZLGOBAIJRX-SNVBAGLBSA-N 0 3 193.294 2.130 20 30 AEEDHN C=C(C)CN[C@@H](C)c1cnn(CC)c1 167462621 538173646 /nfs/dbraw/zinc/17/36/46/538173646.db2.gz LGHHZLGOBAIJRX-JTQLQIEISA-N 0 3 193.294 2.130 20 30 AEEDHN C=C(C)CNCc1occc1C 167453918 538173933 /nfs/dbraw/zinc/17/39/33/538173933.db2.gz QBUXICMAIFWGPQ-UHFFFAOYSA-N 0 3 165.236 2.254 20 30 AEEDHN C=CCN(CC=C)CCOC(C)(C)C 200443013 538183187 /nfs/dbraw/zinc/18/31/87/538183187.db2.gz YISASBMPDSJDRC-UHFFFAOYSA-N 0 3 197.322 2.476 20 30 AEEDHN CC(C)NCc1csc(C#N)c1 259796641 538292024 /nfs/dbraw/zinc/29/20/24/538292024.db2.gz AACNPAJKIBPEDR-UHFFFAOYSA-N 0 3 180.276 2.118 20 30 AEEDHN C=C(CC)CN(C)[C@@H]1CCCOC1 379356003 538359755 /nfs/dbraw/zinc/35/97/55/538359755.db2.gz MVKWLIYKENKZSK-LLVKDONJSA-N 0 3 183.295 2.063 20 30 AEEDHN C=C(CC)CN(C)[C@H]1CCCOC1 379356004 538360682 /nfs/dbraw/zinc/36/06/82/538360682.db2.gz MVKWLIYKENKZSK-NSHDSACASA-N 0 3 183.295 2.063 20 30 AEEDHN C=CCN(CCOC)CC(=C)CC 379359671 538365364 /nfs/dbraw/zinc/36/53/64/538365364.db2.gz ZJVNHJNYXZTQJS-UHFFFAOYSA-N 0 3 183.295 2.087 20 30 AEEDHN C=C(C)CCN1CCOC[C@@H]1CC 379367677 538366850 /nfs/dbraw/zinc/36/68/50/538366850.db2.gz VUVJFKPCVZAYLE-NSHDSACASA-N 0 3 183.295 2.063 20 30 AEEDHN C=C(C)CCN1CCOC[C@H]1CC 379367675 538368398 /nfs/dbraw/zinc/36/83/98/538368398.db2.gz VUVJFKPCVZAYLE-LLVKDONJSA-N 0 3 183.295 2.063 20 30 AEEDHN C=C(C)CCN1CCO[C@@H](CC)C1 379377067 538371290 /nfs/dbraw/zinc/37/12/90/538371290.db2.gz WCJKIMJOHHVJOR-NSHDSACASA-N 0 3 183.295 2.063 20 30 AEEDHN C=C(C)CCN1CCO[C@H](CC)C1 379377066 538371349 /nfs/dbraw/zinc/37/13/49/538371349.db2.gz WCJKIMJOHHVJOR-LLVKDONJSA-N 0 3 183.295 2.063 20 30 AEEDHN C=CCCN(C)Cc1ccncc1 379385082 538376679 /nfs/dbraw/zinc/37/66/79/538376679.db2.gz RMESINWXBRMEIU-UHFFFAOYSA-N 0 3 176.263 2.090 20 30 AEEDHN C=CCCN(C)CCc1nccs1 379383196 538378331 /nfs/dbraw/zinc/37/83/31/538378331.db2.gz KFZDKFQLTOLPNY-UHFFFAOYSA-N 0 3 196.319 2.194 20 30 AEEDHN C=CCN(CC=C)C[C@H]1CCSC1 379411547 538404267 /nfs/dbraw/zinc/40/42/67/538404267.db2.gz IKDHDWASIOGEJV-LLVKDONJSA-N 0 3 197.347 2.414 20 30 AEEDHN C=CCN(CC=C)C[C@@H]1CCSC1 379411548 538404820 /nfs/dbraw/zinc/40/48/20/538404820.db2.gz IKDHDWASIOGEJV-NSHDSACASA-N 0 3 197.347 2.414 20 30 AEEDHN C=CCN(CC=C(C)C)CCOC 379414602 538406957 /nfs/dbraw/zinc/40/69/57/538406957.db2.gz OGRFJZIIHGXHCW-UHFFFAOYSA-N 0 3 183.295 2.087 20 30 AEEDHN C=C(CC)CN[C@@H](C)c1cnn(C)c1 379482587 538410490 /nfs/dbraw/zinc/41/04/90/538410490.db2.gz CGTLFICSNXDLRM-JTQLQIEISA-N 0 3 193.294 2.037 20 30 AEEDHN C=CCN(C)CCc1csc(C)n1 379419573 538411131 /nfs/dbraw/zinc/41/11/31/538411131.db2.gz YNCYKWJVQVHYPK-UHFFFAOYSA-N 0 3 196.319 2.112 20 30 AEEDHN C=C(CC)CN[C@H](C)c1cnn(C)c1 379482588 538411905 /nfs/dbraw/zinc/41/19/05/538411905.db2.gz CGTLFICSNXDLRM-SNVBAGLBSA-N 0 3 193.294 2.037 20 30 AEEDHN C=C(C)CNCc1ccnn1C(C)C 379576846 538416677 /nfs/dbraw/zinc/41/66/77/538416677.db2.gz 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C=C(Cl)CNC1(C2CC2)CC1 697402821 757422368 /nfs/dbraw/zinc/42/23/68/757422368.db2.gz WIUSRNYVTMTIJU-UHFFFAOYSA-N 0 3 171.671 2.271 20 30 AEEDHN C#CCN(CC)Cc1ccc(C)cc1 699441466 757465243 /nfs/dbraw/zinc/46/52/43/757465243.db2.gz PRXVFYXUHFQYDJ-UHFFFAOYSA-N 0 3 187.286 2.450 20 30 AEEDHN CC(C)CCNCC1(C#N)CCC1 258587425 573216698 /nfs/dbraw/zinc/21/66/98/573216698.db2.gz FXYIVIIMRMSKQF-UHFFFAOYSA-N 0 3 180.295 2.316 20 30 AEEDHN CCCCNCC1(C#N)CCC1 258684934 573493501 /nfs/dbraw/zinc/49/35/01/573493501.db2.gz PVYBSGAXINMPOA-UHFFFAOYSA-N 0 3 166.268 2.070 20 30 AEEDHN C[C@H]1C[C@@H](NCCC#N)CC[C@H]1C 82836117 573224000 /nfs/dbraw/zinc/22/40/00/573224000.db2.gz ZLWMRWKJHKCOLJ-VWYCJHECSA-N 0 3 180.295 2.314 20 30 AEEDHN C=C(C)CN(C)C[C@@H]1CCC=CO1 308315684 573238805 /nfs/dbraw/zinc/23/88/05/573238805.db2.gz WNAYCDZHKMOUQZ-NSHDSACASA-N 0 3 181.279 2.187 20 30 AEEDHN C[C@@H]1CC[C@@H](C)[C@H](NCCC#N)C1 82858004 573240622 /nfs/dbraw/zinc/24/06/22/573240622.db2.gz SOZJIZWDLAVHEL-GMTAPVOTSA-N 0 3 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C=CC[C@@H](C)N[C@H](C)c1cn(C)cn1 709947266 673995235 /nfs/dbraw/zinc/99/52/35/673995235.db2.gz GWLDABNONHITCB-NXEZZACHSA-N 0 3 193.294 2.035 20 30 AEEDHN C=C(C)CCN[C@H](C)c1cn(C)cn1 709947449 673995315 /nfs/dbraw/zinc/99/53/15/673995315.db2.gz FSDRBWQREOZCCX-SNVBAGLBSA-N 0 3 193.294 2.037 20 30 AEEDHN C#C[C@H](C)N(C)Cc1ccc(F)cc1 769954515 674008516 /nfs/dbraw/zinc/00/85/16/674008516.db2.gz URBQMVMMPBCYQL-JTQLQIEISA-N 0 3 191.249 2.279 20 30 AEEDHN CCON=C(C)CN1CCCCCC1 777432629 674009089 /nfs/dbraw/zinc/00/90/89/674009089.db2.gz XNSPZVGRGWKOKW-UHFFFAOYSA-N 0 3 198.310 2.275 20 30 AEEDHN CCCC[C@@H](C)NCCC#N 37240235 674024014 /nfs/dbraw/zinc/02/40/14/674024014.db2.gz ZAQQWJNGSYJEKI-SECBINFHSA-N 0 3 154.257 2.068 20 30 AEEDHN CCCC[C@H](C)NCCC#N 37240237 674024290 /nfs/dbraw/zinc/02/42/90/674024290.db2.gz ZAQQWJNGSYJEKI-VIFPVBQESA-N 0 3 154.257 2.068 20 30 AEEDHN C#CCN(C)[C@@H](C)c1ccccc1 6030377 674052347 /nfs/dbraw/zinc/05/23/47/674052347.db2.gz YJVQNSXZGFXJKY-NSHDSACASA-N 0 3 173.259 2.313 20 30 AEEDHN C=C[C@@H](C)NCc1ncccc1C 163881973 1169271691 /nfs/dbraw/zinc/27/16/91/1169271691.db2.gz OMDUXYOPUQEGAR-SNVBAGLBSA-N 0 3 176.263 2.054 20 30 AEEDHN C=C[C@H](C)NCc1ncccc1C 163881873 1169272554 /nfs/dbraw/zinc/27/25/54/1169272554.db2.gz OMDUXYOPUQEGAR-JTQLQIEISA-N 0 3 176.263 2.054 20 30 AEEDHN C#C[C@@H](C)NCc1ccc2c(c1)CCC2 166673839 1169278938 /nfs/dbraw/zinc/27/89/38/1169278938.db2.gz OREGJCJGINNWQQ-LLVKDONJSA-N 0 3 199.297 2.287 20 30 AEEDHN C#C[C@H](C)NCc1ccc2c(c1)CCC2 166673744 1169279708 /nfs/dbraw/zinc/27/97/08/1169279708.db2.gz OREGJCJGINNWQQ-NSHDSACASA-N 0 3 199.297 2.287 20 30 AEEDHN C=CC[C@H](CC)NCc1cc(C)on1 720407045 674070212 /nfs/dbraw/zinc/07/02/12/674070212.db2.gz NBGCWTBWXUTLPE-JTQLQIEISA-N 0 3 194.278 2.427 20 30 AEEDHN C=CC[C@@H](CC)NCc1cc(C)on1 720407047 674070265 /nfs/dbraw/zinc/07/02/65/674070265.db2.gz NBGCWTBWXUTLPE-SNVBAGLBSA-N 0 3 194.278 2.427 20 30 AEEDHN C#CCNC(C)(C)c1cccc(F)c1 306410316 674072940 /nfs/dbraw/zinc/07/29/40/674072940.db2.gz 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/nfs/dbraw/zinc/13/15/52/1170131552.db2.gz ZOIALHDFSUYJSF-UHFFFAOYSA-N 0 3 195.237 2.149 20 30 AEEDHN C#CCN(CC1CC1)[C@H](C)C#CCC 1327312873 1170249893 /nfs/dbraw/zinc/24/98/93/1170249893.db2.gz MEFOLBCYGUNGHK-GFCCVEGCSA-N 0 3 189.302 2.134 20 30 AEEDHN C#CCN(CC1CC1)[C@@H](C)C#CCC 1327312874 1170250962 /nfs/dbraw/zinc/25/09/62/1170250962.db2.gz MEFOLBCYGUNGHK-LBPRGKRZSA-N 0 3 189.302 2.134 20 30 AEEDHN CSCC(C)(C)NCC1(C#N)CC1 1333938370 1170336333 /nfs/dbraw/zinc/33/63/33/1170336333.db2.gz QICNHEWULILOOM-UHFFFAOYSA-N 0 3 198.335 2.021 20 30 AEEDHN CC(C)(C)ON=C1CCN2CCC[C@H]12 1336560364 1170373835 /nfs/dbraw/zinc/37/38/35/1170373835.db2.gz UKPVJWRHBASNKT-SNVBAGLBSA-N 0 3 196.294 2.026 20 30 AEEDHN CC(C)(C)ON=C1CCN2CCC[C@@H]12 1336560363 1170374553 /nfs/dbraw/zinc/37/45/53/1170374553.db2.gz UKPVJWRHBASNKT-JTQLQIEISA-N 0 3 196.294 2.026 20 30 AEEDHN CC[C@@H](CC#N)N[C@H]1C[C@@H]2CCC[C@@H]21 1474420583 1170597441 /nfs/dbraw/zinc/59/74/41/1170597441.db2.gz YBRVPAMCRXQCFY-BJDJZHNGSA-N 0 3 192.306 2.457 20 30 AEEDHN CC[C@@H](CC#N)N[C@@H]1C[C@@H]2CCC[C@@H]21 1474420584 1170598374 /nfs/dbraw/zinc/59/83/74/1170598374.db2.gz YBRVPAMCRXQCFY-FIQHERPVSA-N 0 3 192.306 2.457 20 30 AEEDHN CC[C@H](CC#N)N[C@@H]1C[C@@H]2CCC[C@@H]21 1474420586 1170599272 /nfs/dbraw/zinc/59/92/72/1170599272.db2.gz YBRVPAMCRXQCFY-WHOHXGKFSA-N 0 3 192.306 2.457 20 30 AEEDHN CC[C@H](CC#N)N[C@H]1C[C@@H]2CCC[C@@H]21 1474420585 1170599480 /nfs/dbraw/zinc/59/94/80/1170599480.db2.gz YBRVPAMCRXQCFY-USZNOCQGSA-N 0 3 192.306 2.457 20 30 AEEDHN C#C[C@H](CC)NCc1cccc(C)c1 229514280 571769142 /nfs/dbraw/zinc/76/91/42/571769142.db2.gz IKWYGTUEDVDCQF-CYBMUJFWSA-N 0 3 187.286 2.496 20 30 AEEDHN CC1CCC(NCCC#N)CC1 20199400 571868943 /nfs/dbraw/zinc/86/89/43/571868943.db2.gz JYELXSWEXBHFKN-UHFFFAOYSA-N 0 3 166.268 2.068 20 30 AEEDHN CCCCCN1CCC(C#N)CC1 79618693 571953373 /nfs/dbraw/zinc/95/33/73/571953373.db2.gz LCUCJWAUOIDBJZ-UHFFFAOYSA-N 0 3 180.295 2.412 20 30 AEEDHN C#C[C@H](NCc1cccs1)C(C)C 300819979 571963464 /nfs/dbraw/zinc/96/34/64/571963464.db2.gz AYEJPAWEFCKERH-NSHDSACASA-N 0 3 193.315 2.496 20 30 AEEDHN N#CCCN[C@@H]1CCC[C@@H](C2CC2)C1 81626411 571987503 /nfs/dbraw/zinc/98/75/03/571987503.db2.gz SWOLRMHSHQGDAN-VXGBXAGGSA-N 0 3 192.306 2.458 20 30 AEEDHN N#CCCN[C@H]1CCC[C@H](C2CC2)C1 81626415 571989969 /nfs/dbraw/zinc/98/99/69/571989969.db2.gz SWOLRMHSHQGDAN-RYUDHWBXSA-N 0 3 192.306 2.458 20 30 AEEDHN N#CCCN[C@H]1CCC[C@@H](C2CC2)C1 81626419 571990066 /nfs/dbraw/zinc/99/00/66/571990066.db2.gz SWOLRMHSHQGDAN-NEPJUHHUSA-N 0 3 192.306 2.458 20 30 AEEDHN CCCC[C@@H](CC)NCCC#N 68985964 572012535 /nfs/dbraw/zinc/01/25/35/572012535.db2.gz RHKTUQCEJOQECU-SNVBAGLBSA-N 0 3 168.284 2.458 20 30 AEEDHN CCCC[C@H](CC)NCCC#N 68985967 572012953 /nfs/dbraw/zinc/01/29/53/572012953.db2.gz RHKTUQCEJOQECU-JTQLQIEISA-N 0 3 168.284 2.458 20 30 AEEDHN C#CCCN(C)Cc1cccc(C)c1 82493835 572029575 /nfs/dbraw/zinc/02/95/75/572029575.db2.gz VMINERMJNSPETK-UHFFFAOYSA-N 0 3 187.286 2.450 20 30 AEEDHN C#CCCN(C)Cc1ccoc1C 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/nfs/dbraw/zinc/09/76/98/487097698.db2.gz JYAVWDUYGCTTJI-LBPRGKRZSA-N 0 3 197.322 2.452 20 30 AEEDHN C=C[C@@H]1CCCCN1CCOC(C)C 683792975 487098146 /nfs/dbraw/zinc/09/81/46/487098146.db2.gz JYAVWDUYGCTTJI-GFCCVEGCSA-N 0 3 197.322 2.452 20 30 AEEDHN C=CCCCCCN1CCOC[C@H]1C 683789216 487098179 /nfs/dbraw/zinc/09/81/79/487098179.db2.gz ZYPWWDJYDKTUJP-GFCCVEGCSA-N 0 3 197.322 2.454 20 30 AEEDHN C=C[C@@H](C)NCc1ccncc1C 235213441 487100951 /nfs/dbraw/zinc/10/09/51/487100951.db2.gz FAOVFPSQFQQABW-SNVBAGLBSA-N 0 3 176.263 2.054 20 30 AEEDHN C=C[C@H](C)NCc1ccncc1C 235515460 487104768 /nfs/dbraw/zinc/10/47/68/487104768.db2.gz FAOVFPSQFQQABW-JTQLQIEISA-N 0 3 176.263 2.054 20 30 AEEDHN CC#CCN1CCSC(C)(C)CC1 684002798 487106149 /nfs/dbraw/zinc/10/61/49/487106149.db2.gz NXQBQAAHGJXDFN-UHFFFAOYSA-N 0 3 197.347 2.227 20 30 AEEDHN C=CCCN1CCO[C@@H](C(C)(C)C)C1 684104420 487108221 /nfs/dbraw/zinc/10/82/21/487108221.db2.gz YIWXPNUJBYDEPS-LLVKDONJSA-N 0 3 197.322 2.309 20 30 AEEDHN C=CCCN1CCO[C@H](C(C)(C)C)C1 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378662951 487233860 /nfs/dbraw/zinc/23/38/60/487233860.db2.gz CVBWJRUBLMYBII-VIFPVBQESA-N 0 3 194.278 2.291 20 30 AEEDHN C=C(C)CCN[C@H](C)c1nccn1C 386936090 487257088 /nfs/dbraw/zinc/25/70/88/487257088.db2.gz UTLBXJFGGPZRND-SNVBAGLBSA-N 0 3 193.294 2.037 20 30 AEEDHN C=C(C)CCN[C@@H](C)c1nccn1C 386936088 487257168 /nfs/dbraw/zinc/25/71/68/487257168.db2.gz UTLBXJFGGPZRND-JTQLQIEISA-N 0 3 193.294 2.037 20 30 AEEDHN C=C(C)CCN[C@H](C)c1cnccn1 386935016 487257435 /nfs/dbraw/zinc/25/74/35/487257435.db2.gz UOYUHRKRVYDRIU-SNVBAGLBSA-N 0 3 191.278 2.093 20 30 AEEDHN C=C(C)CCN[C@@H](C)c1cnccn1 386935014 487257443 /nfs/dbraw/zinc/25/74/43/487257443.db2.gz UOYUHRKRVYDRIU-JTQLQIEISA-N 0 3 191.278 2.093 20 30 AEEDHN C=CCCN[C@H]1C[C@H](C)n2ccnc21 393309646 487265345 /nfs/dbraw/zinc/26/53/45/487265345.db2.gz PTSNYAAFUOFDJA-UWVGGRQHSA-N 0 3 191.278 2.055 20 30 AEEDHN C=CCCN[C@@H]1C[C@@H](C)n2ccnc21 393309644 487265435 /nfs/dbraw/zinc/26/54/35/487265435.db2.gz PTSNYAAFUOFDJA-NXEZZACHSA-N 0 3 191.278 2.055 20 30 AEEDHN C=CCCN[C@H]1C[C@@H](C)n2ccnc21 393309648 487265513 /nfs/dbraw/zinc/26/55/13/487265513.db2.gz PTSNYAAFUOFDJA-ZJUUUORDSA-N 0 3 191.278 2.055 20 30 AEEDHN C=CCCN[C@@H]1C[C@H](C)n2ccnc21 393309647 487265713 /nfs/dbraw/zinc/26/57/13/487265713.db2.gz PTSNYAAFUOFDJA-VHSXEESVSA-N 0 3 191.278 2.055 20 30 AEEDHN C=CCCNCc1ncc(CC)s1 394929616 487271349 /nfs/dbraw/zinc/27/13/49/487271349.db2.gz BIGWCEMDSHPSRR-UHFFFAOYSA-N 0 3 196.319 2.371 20 30 AEEDHN C=CCCNCc1ccnn1C(C)C 394493590 487271414 /nfs/dbraw/zinc/27/14/14/487271414.db2.gz CUSSXHAHFAOVOZ-UHFFFAOYSA-N 0 3 193.294 2.130 20 30 AEEDHN C=CCCNCc1ncc(C)s1 394717584 487271647 /nfs/dbraw/zinc/27/16/47/487271647.db2.gz HOQIWUCEABXWMF-UHFFFAOYSA-N 0 3 182.292 2.117 20 30 AEEDHN C=CC[C@@H](C)N[C@@H](C)c1ccncn1 395803321 487273758 /nfs/dbraw/zinc/27/37/58/487273758.db2.gz AYILOKGCWAVJCS-ZJUUUORDSA-N 0 3 191.278 2.092 20 30 AEEDHN C=C(C)CCN[C@H](C)c1ccncn1 395900457 487273668 /nfs/dbraw/zinc/27/36/68/487273668.db2.gz 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/nfs/dbraw/zinc/28/04/53/487280453.db2.gz IPSSDQVCKLYHGR-SECBINFHSA-N 0 3 194.278 2.427 20 30 AEEDHN C=CCC[C@H](C)NCc1cnc(C)o1 397896248 487281726 /nfs/dbraw/zinc/28/17/26/487281726.db2.gz IPSSDQVCKLYHGR-VIFPVBQESA-N 0 3 194.278 2.427 20 30 AEEDHN C=CC[C@H](C)N[C@H](C)c1ccn(C)n1 666104118 487319816 /nfs/dbraw/zinc/31/98/16/487319816.db2.gz BFQIGNSTRXIKGY-VHSXEESVSA-N 0 3 193.294 2.035 20 30 AEEDHN C=CC[C@H](C)N[C@@H](C)c1ccn(C)n1 666104117 487319833 /nfs/dbraw/zinc/31/98/33/487319833.db2.gz BFQIGNSTRXIKGY-UWVGGRQHSA-N 0 3 193.294 2.035 20 30 AEEDHN C=CC[C@@H](C)N[C@H](C)c1ccn(C)n1 666104116 487320018 /nfs/dbraw/zinc/32/00/18/487320018.db2.gz BFQIGNSTRXIKGY-NXEZZACHSA-N 0 3 193.294 2.035 20 30 AEEDHN C=CC[C@@H](C)N[C@@H](C)c1ccn(C)n1 666104119 487320246 /nfs/dbraw/zinc/32/02/46/487320246.db2.gz BFQIGNSTRXIKGY-ZJUUUORDSA-N 0 3 193.294 2.035 20 30 AEEDHN C=C(C)CN(C)CCOCCCC 308506118 582489500 /nfs/dbraw/zinc/48/95/00/582489500.db2.gz ZFLBYWBSTULZQW-UHFFFAOYSA-N 0 3 185.311 2.311 20 30 AEEDHN C=CCN(CC=C)CCC#CC 393326758 582492748 /nfs/dbraw/zinc/49/27/48/582492748.db2.gz SGONBSBVJWIRCY-UHFFFAOYSA-N 0 3 163.264 2.074 20 30 AEEDHN C=CCN(C)Cc1ccc(O)cc1 393714232 582494296 /nfs/dbraw/zinc/49/42/96/582494296.db2.gz KHNISDCOORKERP-UHFFFAOYSA-N 0 3 177.247 2.010 20 30 AEEDHN C=C[C@H](C)NCc1cnc(F)cc1C 893114658 582499129 /nfs/dbraw/zinc/49/91/29/582499129.db2.gz WTVOMROFWCRKNE-VIFPVBQESA-N 0 3 194.253 2.193 20 30 AEEDHN C=C[C@@H](C)NCc1cnc(F)cc1C 893114657 582499309 /nfs/dbraw/zinc/49/93/09/582499309.db2.gz WTVOMROFWCRKNE-SECBINFHSA-N 0 3 194.253 2.193 20 30 AEEDHN C=C[C@H](C)NCc1cnc(F)c(C)c1 893114656 582499459 /nfs/dbraw/zinc/49/94/59/582499459.db2.gz WTMULRFBNGPBPL-VIFPVBQESA-N 0 3 194.253 2.193 20 30 AEEDHN C=C[C@@H](C)NCc1cnc(F)c(C)c1 893114655 582499657 /nfs/dbraw/zinc/49/96/57/582499657.db2.gz WTMULRFBNGPBPL-SECBINFHSA-N 0 3 194.253 2.193 20 30 AEEDHN N#CCCNC1CC2(CCCC2)C1 894083630 582510052 /nfs/dbraw/zinc/51/00/52/582510052.db2.gz OKXPYGLDESISAO-UHFFFAOYSA-N 0 3 178.279 2.212 20 30 AEEDHN C=CC[C@H](C)NCc1ocnc1C 894260800 582512557 /nfs/dbraw/zinc/51/25/57/582512557.db2.gz OMLHVJTYZKANES-QMMMGPOBSA-N 0 3 180.251 2.037 20 30 AEEDHN C=CC[C@@H](C)NCc1ocnc1C 894260799 582512947 /nfs/dbraw/zinc/51/29/47/582512947.db2.gz OMLHVJTYZKANES-MRVPVSSYSA-N 0 3 180.251 2.037 20 30 AEEDHN C#C[C@H](C)N[C@H](C)CSCCC 894384258 582515003 /nfs/dbraw/zinc/51/50/03/582515003.db2.gz QODTWGQVCSJVOH-VHSXEESVSA-N 0 3 185.336 2.129 20 30 AEEDHN C#C[C@H](C)N[C@@H](C)CSCCC 894384257 582515107 /nfs/dbraw/zinc/51/51/07/582515107.db2.gz QODTWGQVCSJVOH-UWVGGRQHSA-N 0 3 185.336 2.129 20 30 AEEDHN C#C[C@@H](C)N[C@H](C)CSCCC 894384256 582515187 /nfs/dbraw/zinc/51/51/87/582515187.db2.gz QODTWGQVCSJVOH-NXEZZACHSA-N 0 3 185.336 2.129 20 30 AEEDHN C#C[C@@H](C)N[C@@H](C)CSCCC 894384259 582515241 /nfs/dbraw/zinc/51/52/41/582515241.db2.gz QODTWGQVCSJVOH-ZJUUUORDSA-N 0 3 185.336 2.129 20 30 AEEDHN C=CCCCCNCc1ocnc1C 894481148 582515647 /nfs/dbraw/zinc/51/56/47/582515647.db2.gz 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/nfs/dbraw/zinc/55/37/89/582553789.db2.gz BQFUBCQQECMUOX-IADVWXNBSA-N 0 3 184.670 2.021 20 30 AEEDHN N#C[C@@H]1CC[C@@H](NC/C=C\Cl)C1 898426888 582554086 /nfs/dbraw/zinc/55/40/86/582554086.db2.gz BQFUBCQQECMUOX-KMYSRNIVSA-N 0 3 184.670 2.021 20 30 AEEDHN N#C[C@@H]1CC[C@H](NC/C=C/Cl)C1 898426887 582554258 /nfs/dbraw/zinc/55/42/58/582554258.db2.gz BQFUBCQQECMUOX-JSMADHFBSA-N 0 3 184.670 2.021 20 30 AEEDHN C=CCN(C)Cc1ccn(CC)c1 379391149 582554268 /nfs/dbraw/zinc/55/42/68/582554268.db2.gz OZFNTPOOILLSJJ-UHFFFAOYSA-N 0 3 178.279 2.126 20 30 AEEDHN N#C[C@@H]1CCC[C@H](NC/C=C\Cl)C1 898431593 582554694 /nfs/dbraw/zinc/55/46/94/582554694.db2.gz ABMYPMZXUVMAIM-WYCCQELTSA-N 0 3 198.697 2.411 20 30 AEEDHN N#C[C@@H]1CCC[C@@H](NC/C=C\Cl)C1 898431591 582554938 /nfs/dbraw/zinc/55/49/38/582554938.db2.gz ABMYPMZXUVMAIM-ICFXRCHLSA-N 0 3 198.697 2.411 20 30 AEEDHN N#C[C@@H]1CCC[C@@H](NC/C=C/Cl)C1 898431590 582555037 /nfs/dbraw/zinc/55/50/37/582555037.db2.gz ABMYPMZXUVMAIM-CNZCLXAMSA-N 0 3 198.697 2.411 20 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197.297 2.470 20 30 AEEDHN CCC#C[C@@H](C)N1CCC[C@H](CF)C1 880236973 583427239 /nfs/dbraw/zinc/42/72/39/583427239.db2.gz NEIMAOFTCQGYPD-VXGBXAGGSA-N 0 3 197.297 2.470 20 30 AEEDHN N#C[C@H]1CC[C@@H](N2CCC(F)CC2)C1 880239244 583427838 /nfs/dbraw/zinc/42/78/38/583427838.db2.gz CNJOJPDKJPUBKE-GXSJLCMTSA-N 0 3 196.269 2.113 20 30 AEEDHN N#C[C@@H]1CC[C@H](N2CCC(F)CC2)C1 880239247 583428222 /nfs/dbraw/zinc/42/82/22/583428222.db2.gz CNJOJPDKJPUBKE-KOLCDFICSA-N 0 3 196.269 2.113 20 30 AEEDHN N#C[C@H]1CC[C@H](N2CCC(F)CC2)C1 880239249 583428311 /nfs/dbraw/zinc/42/83/11/583428311.db2.gz CNJOJPDKJPUBKE-ONGXEEELSA-N 0 3 196.269 2.113 20 30 AEEDHN N#C[C@@H]1CC[C@@H](N2CCC(F)CC2)C1 880239248 583428565 /nfs/dbraw/zinc/42/85/65/583428565.db2.gz CNJOJPDKJPUBKE-MWLCHTKSSA-N 0 3 196.269 2.113 20 30 AEEDHN CCC#C[C@H](C)N1CC[C@@H](CF)C1 880297979 583429022 /nfs/dbraw/zinc/42/90/22/583429022.db2.gz WFRUWSCGVXLMIA-QWRGUYRKSA-N 0 3 183.270 2.080 20 30 AEEDHN CCC#C[C@@H](C)N1CC[C@H](CF)C1 880297977 583429157 /nfs/dbraw/zinc/42/91/57/583429157.db2.gz WFRUWSCGVXLMIA-GHMZBOCLSA-N 0 3 183.270 2.080 20 30 AEEDHN CCC#C[C@@H](C)N1CC[C@@H](CF)C1 880297978 583429668 /nfs/dbraw/zinc/42/96/68/583429668.db2.gz WFRUWSCGVXLMIA-MNOVXSKESA-N 0 3 183.270 2.080 20 30 AEEDHN CCC#C[C@H](C)N1CC[C@H](CF)C1 880297980 583430023 /nfs/dbraw/zinc/43/00/23/583430023.db2.gz WFRUWSCGVXLMIA-WDEREUQCSA-N 0 3 183.270 2.080 20 30 AEEDHN C=C[C@H](C)[NH2+]Cc1ccccc1[O-] 130441525 583458392 /nfs/dbraw/zinc/45/83/92/583458392.db2.gz NXEQFYHUFRAMME-VIFPVBQESA-N 0 3 177.247 2.056 20 30 AEEDHN C#C[C@@H](C)NCc1ccc(Cl)cc1 135164553 583481476 /nfs/dbraw/zinc/48/14/76/583481476.db2.gz WVOHJMUOTULHSA-SECBINFHSA-N 0 3 193.677 2.451 20 30 AEEDHN C#C[C@@H](C)NCc1cccc(C)c1 135167425 583481663 /nfs/dbraw/zinc/48/16/63/583481663.db2.gz UMWPWIFVRFSEAL-LLVKDONJSA-N 0 3 173.259 2.106 20 30 AEEDHN C#C[C@H](C)NCc1ccc(Cl)cc1 135164532 583481858 /nfs/dbraw/zinc/48/18/58/583481858.db2.gz WVOHJMUOTULHSA-VIFPVBQESA-N 0 3 193.677 2.451 20 30 AEEDHN 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0 3 176.263 2.054 20 30 AEEDHN C=CC[C@H](C)NCc1ccc(C)cn1 131366096 491034732 /nfs/dbraw/zinc/03/47/32/491034732.db2.gz MVLONMYUMGXEIZ-NSHDSACASA-N 0 3 190.290 2.444 20 30 AEEDHN C=C[C@@H](C)NCc1ccc(C)cn1 131375300 491034775 /nfs/dbraw/zinc/03/47/75/491034775.db2.gz MDAJJOIZFSAXEZ-SNVBAGLBSA-N 0 3 176.263 2.054 20 30 AEEDHN C=CCCC[C@@H](C)NCc1ncc[nH]1 133589780 491037832 /nfs/dbraw/zinc/03/78/32/491037832.db2.gz CQCJUPSIGWCELT-SNVBAGLBSA-N 0 3 193.294 2.244 20 30 AEEDHN C=CCCC[C@H](C)NCc1ncc[nH]1 133589618 491037863 /nfs/dbraw/zinc/03/78/63/491037863.db2.gz CQCJUPSIGWCELT-JTQLQIEISA-N 0 3 193.294 2.244 20 30 AEEDHN C=CCCN[C@H](C)c1cncc(F)c1 228578986 491044566 /nfs/dbraw/zinc/04/45/66/491044566.db2.gz ZDLYAIOASRZAGK-SECBINFHSA-N 0 3 194.253 2.447 20 30 AEEDHN C=C(CC)CN1CCS[C@H](C)C1 306361762 491049280 /nfs/dbraw/zinc/04/92/80/491049280.db2.gz QDJLLTGRSBLWNS-SNVBAGLBSA-N 0 3 185.336 2.390 20 30 AEEDHN C=C[C@@H]1CCCCN1CC#CC 307082894 491058312 /nfs/dbraw/zinc/05/83/12/491058312.db2.gz 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OQUXMJNCOFEYEZ-LLVKDONJSA-N 0 3 183.295 2.063 20 30 AEEDHN C=CCCN1CCO[C@@](C)(CC)C1 308230827 491086607 /nfs/dbraw/zinc/08/66/07/491086607.db2.gz OQUXMJNCOFEYEZ-NSHDSACASA-N 0 3 183.295 2.063 20 30 AEEDHN C=CCN(CC)CCc1ccco1 308248585 491088124 /nfs/dbraw/zinc/08/81/24/491088124.db2.gz ZQPJCYVLQJPWNO-UHFFFAOYSA-N 0 3 179.263 2.330 20 30 AEEDHN C=CCN[C@H](C)c1cnccc1C 308259539 491089758 /nfs/dbraw/zinc/08/97/58/491089758.db2.gz MRLVRWSLWCLWKS-SNVBAGLBSA-N 0 3 176.263 2.227 20 30 AEEDHN C=CCN[C@@H](C)c1cnccc1C 308259538 491089762 /nfs/dbraw/zinc/08/97/62/491089762.db2.gz MRLVRWSLWCLWKS-JTQLQIEISA-N 0 3 176.263 2.227 20 30 AEEDHN C=CCN(C)[C@H](C)c1ccncc1 308267537 491090306 /nfs/dbraw/zinc/09/03/06/491090306.db2.gz QLCHFDRTMVWIGO-SNVBAGLBSA-N 0 3 176.263 2.260 20 30 AEEDHN C=CCN(C)[C@@H](C)c1ccncc1 308267535 491090425 /nfs/dbraw/zinc/09/04/25/491090425.db2.gz QLCHFDRTMVWIGO-JTQLQIEISA-N 0 3 176.263 2.260 20 30 AEEDHN C=CCCN(C)Cc1cccnc1 308268021 491090433 /nfs/dbraw/zinc/09/04/33/491090433.db2.gz QNIUMECYGCHVCD-UHFFFAOYSA-N 0 3 176.263 2.090 20 30 AEEDHN C=CCN(CC=C)CCOC(C)C 308272509 491091037 /nfs/dbraw/zinc/09/10/37/491091037.db2.gz SSXIKOSVWJJZKP-UHFFFAOYSA-N 0 3 183.295 2.085 20 30 AEEDHN C=C(C)CN(C)CCOC1CCC1 308304162 491094496 /nfs/dbraw/zinc/09/44/96/491094496.db2.gz MPZAZRYYKYHORD-UHFFFAOYSA-N 0 3 183.295 2.063 20 30 AEEDHN C=C[C@@H]1CCCCN1CCOCC 308304458 491094616 /nfs/dbraw/zinc/09/46/16/491094616.db2.gz MUUMVNJTWWRFNT-LLVKDONJSA-N 0 3 183.295 2.063 20 30 AEEDHN C=C[C@H]1CCCCN1CCOCC 308304459 491094685 /nfs/dbraw/zinc/09/46/85/491094685.db2.gz MUUMVNJTWWRFNT-NSHDSACASA-N 0 3 183.295 2.063 20 30 AEEDHN C=C(C)CNCc1sccc1OC 308359020 491098601 /nfs/dbraw/zinc/09/86/01/491098601.db2.gz LPGMHMKEQJJEEF-UHFFFAOYSA-N 0 3 197.303 2.422 20 30 AEEDHN C=CCCN1CCO[C@@H](CCC)C1 308409519 491101859 /nfs/dbraw/zinc/10/18/59/491101859.db2.gz LCEYYBUYBRYOLY-NSHDSACASA-N 0 3 183.295 2.063 20 30 AEEDHN C=CCCN1CCO[C@H](CCC)C1 308409518 491101909 /nfs/dbraw/zinc/10/19/09/491101909.db2.gz LCEYYBUYBRYOLY-LLVKDONJSA-N 0 3 183.295 2.063 20 30 AEEDHN C=CCCN[C@H](COC)c1ccco1 308593489 491113446 /nfs/dbraw/zinc/11/34/46/491113446.db2.gz LGWJICZSHPCDLK-SNVBAGLBSA-N 0 3 195.262 2.133 20 30 AEEDHN C=CCCN[C@@H](COC)c1ccco1 308593488 491113564 /nfs/dbraw/zinc/11/35/64/491113564.db2.gz LGWJICZSHPCDLK-JTQLQIEISA-N 0 3 195.262 2.133 20 30 AEEDHN C=C[C@@H](C)NCc1ccnn1C(C)C 308597910 491113627 /nfs/dbraw/zinc/11/36/27/491113627.db2.gz ZTXFLUBDOXCUBY-SNVBAGLBSA-N 0 3 193.294 2.128 20 30 AEEDHN C=C[C@H](C)NCc1ccnn1C(C)C 308597909 491113672 /nfs/dbraw/zinc/11/36/72/491113672.db2.gz ZTXFLUBDOXCUBY-JTQLQIEISA-N 0 3 193.294 2.128 20 30 AEEDHN C=CC[C@@H](CC)NCc1n[nH]cc1C 308595854 491113686 /nfs/dbraw/zinc/11/36/86/491113686.db2.gz MKMVZLIXGJYTKE-SNVBAGLBSA-N 0 3 193.294 2.162 20 30 AEEDHN C=CC[C@H](CC)NCc1n[nH]cc1C 308595853 491113718 /nfs/dbraw/zinc/11/37/18/491113718.db2.gz MKMVZLIXGJYTKE-JTQLQIEISA-N 0 3 193.294 2.162 20 30 AEEDHN C=CCN[C@H](C)c1cnn(C(C)C)c1 308669064 491116892 /nfs/dbraw/zinc/11/68/92/491116892.db2.gz UPFXGBOCODLARR-SNVBAGLBSA-N 0 3 193.294 2.301 20 30 AEEDHN C=CCN[C@@H](C)c1cnn(C(C)C)c1 308669062 491116959 /nfs/dbraw/zinc/11/69/59/491116959.db2.gz UPFXGBOCODLARR-JTQLQIEISA-N 0 3 193.294 2.301 20 30 AEEDHN C=CC[C@H](C)[C@H](C)NCc1cocn1 308679151 491117292 /nfs/dbraw/zinc/11/72/92/491117292.db2.gz XDJQBRJJYQLPTN-UWVGGRQHSA-N 0 3 194.278 2.365 20 30 AEEDHN C=CC[C@@H](C)[C@@H](C)NCc1cocn1 308679150 491117321 /nfs/dbraw/zinc/11/73/21/491117321.db2.gz XDJQBRJJYQLPTN-NXEZZACHSA-N 0 3 194.278 2.365 20 30 AEEDHN C=CC[C@@H](C)[C@H](C)NCc1cocn1 308679153 491117364 /nfs/dbraw/zinc/11/73/64/491117364.db2.gz XDJQBRJJYQLPTN-ZJUUUORDSA-N 0 3 194.278 2.365 20 30 AEEDHN C=CC[C@H](C)[C@@H](C)NCc1cocn1 308679152 491117472 /nfs/dbraw/zinc/11/74/72/491117472.db2.gz XDJQBRJJYQLPTN-VHSXEESVSA-N 0 3 194.278 2.365 20 30 AEEDHN C=CCNCc1cn(C(C)C)nc1C 308683961 491117622 /nfs/dbraw/zinc/11/76/22/491117622.db2.gz YPGQVWXZPPAWIB-UHFFFAOYSA-N 0 3 193.294 2.048 20 30 AEEDHN CCC1CCC(NCCC#N)CC1 20199406 697618443 /nfs/dbraw/zinc/61/84/43/697618443.db2.gz RMNKILJUVKXNID-UHFFFAOYSA-N 0 3 180.295 2.458 20 30 AEEDHN N#C[C@H]1CCCN(CC2CCCC2)C1 79828439 697626498 /nfs/dbraw/zinc/62/64/98/697626498.db2.gz JIWIAZMLMJSEGD-GFCCVEGCSA-N 0 3 192.306 2.412 20 30 AEEDHN N#C[C@@H]1CCCN(CC2CCCC2)C1 79828450 697626555 /nfs/dbraw/zinc/62/65/55/697626555.db2.gz JIWIAZMLMJSEGD-LBPRGKRZSA-N 0 3 192.306 2.412 20 30 AEEDHN C#CCCCN(C)Cc1ccco1 161077684 697664161 /nfs/dbraw/zinc/66/41/61/697664161.db2.gz YJMIGUHEYIJWFA-UHFFFAOYSA-N 0 3 177.247 2.125 20 30 AEEDHN C#CCCCN(C)Cc1ccoc1 161105844 697664663 /nfs/dbraw/zinc/66/46/63/697664663.db2.gz WOGFYVHIYDIUSF-UHFFFAOYSA-N 0 3 177.247 2.125 20 30 AEEDHN C#CCCCN(CCC#N)CC(C)C 161130295 697665427 /nfs/dbraw/zinc/66/54/27/697665427.db2.gz QFUWJKNHLDJMGP-UHFFFAOYSA-N 0 3 192.306 2.271 20 30 AEEDHN C#CCCCN[C@H](C)c1nccs1 161179408 697666370 /nfs/dbraw/zinc/66/63/70/697666370.db2.gz MNFDTFNDARMWGO-SECBINFHSA-N 0 3 194.303 2.207 20 30 AEEDHN C#CCCCN[C@@H](C)c1nccs1 161179314 697666776 /nfs/dbraw/zinc/66/67/76/697666776.db2.gz MNFDTFNDARMWGO-VIFPVBQESA-N 0 3 194.303 2.207 20 30 AEEDHN CC#CC[NH2+][C@H](C)c1ccccc1[O-] 162198633 697667575 /nfs/dbraw/zinc/66/75/75/697667575.db2.gz PTMCSKHUBLSLFZ-SNVBAGLBSA-N 0 3 189.258 2.066 20 30 AEEDHN C#C[C@@H](C)NCc1cc(F)ccc1C 163817956 697669354 /nfs/dbraw/zinc/66/93/54/697669354.db2.gz SEBGYXFGGKFVHU-SNVBAGLBSA-N 0 3 191.249 2.245 20 30 AEEDHN C#C[C@H](C)NCc1ccc(CC)s1 166403571 697672160 /nfs/dbraw/zinc/67/21/60/697672160.db2.gz KXOIGPQEKMVRQR-VIFPVBQESA-N 0 3 193.315 2.422 20 30 AEEDHN C#C[C@H](C)NCc1cccc(C)c1C 166370636 697672189 /nfs/dbraw/zinc/67/21/89/697672189.db2.gz YAYDCOWSEYUMDQ-NSHDSACASA-N 0 3 187.286 2.415 20 30 AEEDHN C#C[C@@H](C)NCc1ccc(CC)s1 166403693 697672333 /nfs/dbraw/zinc/67/23/33/697672333.db2.gz KXOIGPQEKMVRQR-SECBINFHSA-N 0 3 193.315 2.422 20 30 AEEDHN C#C[C@@H](C)NCc1cccc(C)c1C 166370734 697672386 /nfs/dbraw/zinc/67/23/86/697672386.db2.gz YAYDCOWSEYUMDQ-LLVKDONJSA-N 0 3 187.286 2.415 20 30 AEEDHN C#C[C@H](C)NCc1cc(C)cc(C)c1 166399775 697672470 /nfs/dbraw/zinc/67/24/70/697672470.db2.gz OLIWIFTYYACELH-LBPRGKRZSA-N 0 3 187.286 2.415 20 30 AEEDHN C#C[C@@H](C)NCc1ccc(F)c(C)c1 166426024 697672694 /nfs/dbraw/zinc/67/26/94/697672694.db2.gz RZJKVWYISCHMEH-SNVBAGLBSA-N 0 3 191.249 2.245 20 30 AEEDHN C#C[C@H](C)NCc1ccc(F)c(C)c1 166425902 697672716 /nfs/dbraw/zinc/67/27/16/697672716.db2.gz RZJKVWYISCHMEH-JTQLQIEISA-N 0 3 191.249 2.245 20 30 AEEDHN C#C[C@@H](C)NCc1c(C)cccc1C 166501157 697673311 /nfs/dbraw/zinc/67/33/11/697673311.db2.gz WCHGWNXTHWYINP-GFCCVEGCSA-N 0 3 187.286 2.415 20 30 AEEDHN C#C[C@@H](C)NCc1cc(C)sc1C 166523811 697673362 /nfs/dbraw/zinc/67/33/62/697673362.db2.gz DBDAIHLMDGVXIM-MRVPVSSYSA-N 0 3 193.315 2.476 20 30 AEEDHN C#C[C@H](C)NCc1cc(C)sc1C 166523697 697673571 /nfs/dbraw/zinc/67/35/71/697673571.db2.gz DBDAIHLMDGVXIM-QMMMGPOBSA-N 0 3 193.315 2.476 20 30 AEEDHN C=CCCNCc1nc(C)c(C)s1 168752864 697677328 /nfs/dbraw/zinc/67/73/28/697677328.db2.gz CNHMKHWUXFHSGD-UHFFFAOYSA-N 0 3 196.319 2.426 20 30 AEEDHN C=C[C@H](C)[NH2+]Cc1cc(F)ccc1[O-] 226615213 697693454 /nfs/dbraw/zinc/69/34/54/697693454.db2.gz MVFXMTJAXWPJNE-QMMMGPOBSA-N 0 3 195.237 2.195 20 30 AEEDHN C=C[C@@H](C)[NH2+]Cc1cc(F)ccc1[O-] 226615208 697693574 /nfs/dbraw/zinc/69/35/74/697693574.db2.gz MVFXMTJAXWPJNE-MRVPVSSYSA-N 0 3 195.237 2.195 20 30 AEEDHN C=C[C@H](C)N[C@@H]1CCc2cccnc21 226829429 697694752 /nfs/dbraw/zinc/69/47/52/697694752.db2.gz ILAPPPOPCJCHBQ-GXSJLCMTSA-N 0 3 188.274 2.233 20 30 AEEDHN C=C[C@@H](C)N[C@H]1CCc2cccnc21 226829432 697694862 /nfs/dbraw/zinc/69/48/62/697694862.db2.gz ILAPPPOPCJCHBQ-KOLCDFICSA-N 0 3 188.274 2.233 20 30 AEEDHN C=C[C@H](C)N[C@H]1CCc2cccnc21 226829439 697694957 /nfs/dbraw/zinc/69/49/57/697694957.db2.gz ILAPPPOPCJCHBQ-ONGXEEELSA-N 0 3 188.274 2.233 20 30 AEEDHN C=C[C@@H](C)N[C@@H]1CCc2cccnc21 226829424 697695021 /nfs/dbraw/zinc/69/50/21/697695021.db2.gz ILAPPPOPCJCHBQ-MWLCHTKSSA-N 0 3 188.274 2.233 20 30 AEEDHN C#C[C@H](C)NCc1cccc2cc[nH]c12 229673062 697701207 /nfs/dbraw/zinc/70/12/07/697701207.db2.gz WDAIQAFYPRZSRM-JTQLQIEISA-N 0 3 198.269 2.279 20 30 AEEDHN C#C[C@@H](C)NCc1cccc2cc[nH]c12 229673056 697701358 /nfs/dbraw/zinc/70/13/58/697701358.db2.gz WDAIQAFYPRZSRM-SNVBAGLBSA-N 0 3 198.269 2.279 20 30 AEEDHN C=C[C@H](C)[NH2+]Cc1ccc([O-])c(F)c1 232423457 697705529 /nfs/dbraw/zinc/70/55/29/697705529.db2.gz HRCOJXIUICFAOV-QMMMGPOBSA-N 0 3 195.237 2.195 20 30 AEEDHN C=CCC[NH2+]Cc1ccc([O-])c(F)c1 232423405 697705539 /nfs/dbraw/zinc/70/55/39/697705539.db2.gz UFPPBYWKZKKWRT-UHFFFAOYSA-N 0 3 195.237 2.197 20 30 AEEDHN C=C[C@@H](C)[NH2+]Cc1ccc([O-])c(F)c1 232423455 697705548 /nfs/dbraw/zinc/70/55/48/697705548.db2.gz HRCOJXIUICFAOV-MRVPVSSYSA-N 0 3 195.237 2.195 20 30 AEEDHN C#CCN1CCC(CC(C)C)CC1 306282939 697724121 /nfs/dbraw/zinc/72/41/21/697724121.db2.gz AGKCVCSOTUWDQB-UHFFFAOYSA-N 0 3 179.307 2.378 20 30 AEEDHN C=C(Cl)CN1CC[C@H](C)[C@H]1C 306569908 697730377 /nfs/dbraw/zinc/73/03/77/697730377.db2.gz LVOGJXXLMJKRDH-IONNQARKSA-N 0 3 173.687 2.469 20 30 AEEDHN C#C[C@H](C)NCc1ccsc1C 306694065 697731690 /nfs/dbraw/zinc/73/16/90/697731690.db2.gz UKFUTJCXAWGNLL-QMMMGPOBSA-N 0 3 179.288 2.168 20 30 AEEDHN C#CCN(C)CCCSCC(C)C 308145330 697758114 /nfs/dbraw/zinc/75/81/14/697758114.db2.gz LKMALNATUGQUOT-UHFFFAOYSA-N 0 3 199.363 2.331 20 30 AEEDHN C=CC[C@H](C)N[C@@H](C)c1ncc[nH]1 308171541 697759230 /nfs/dbraw/zinc/75/92/30/697759230.db2.gz ZUVPUQMODUPTFA-IUCAKERBSA-N 0 3 179.267 2.025 20 30 AEEDHN C=CC[C@@H](C)N[C@@H](C)c1ncc[nH]1 308171539 697759578 /nfs/dbraw/zinc/75/95/78/697759578.db2.gz ZUVPUQMODUPTFA-BDAKNGLRSA-N 0 3 179.267 2.025 20 30 AEEDHN C=CC[C@@H](C)N[C@H](C)c1ncc[nH]1 308171542 697759620 /nfs/dbraw/zinc/75/96/20/697759620.db2.gz ZUVPUQMODUPTFA-RKDXNWHRSA-N 0 3 179.267 2.025 20 30 AEEDHN C#CCCN(C)[C@H](C)c1ccncc1 308429716 697772051 /nfs/dbraw/zinc/77/20/51/697772051.db2.gz 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/nfs/dbraw/zinc/81/64/21/697816421.db2.gz SHAPOZFTZFJEBD-SECBINFHSA-N 0 3 184.359 2.098 20 30 AEEDHN CCN(CCC#N)C[Si](C)(C)C 379337636 697831138 /nfs/dbraw/zinc/83/11/38/697831138.db2.gz YOQCWKHKDNMUCD-UHFFFAOYSA-N 0 3 184.359 2.099 20 30 AEEDHN C=C(Cl)CNC1CC(C(F)F)C1 379337830 697831322 /nfs/dbraw/zinc/83/13/22/697831322.db2.gz ZKBWKZAERFUDAM-UHFFFAOYSA-N 0 3 195.640 2.372 20 30 AEEDHN C=C(C)CNCc1ccc(Cl)nc1 379384195 697860108 /nfs/dbraw/zinc/86/01/08/697860108.db2.gz NARSVPCKFDXIPY-UHFFFAOYSA-N 0 3 196.681 2.401 20 30 AEEDHN CCCON=C(C)c1ccc(N)cc1 379487878 697896433 /nfs/dbraw/zinc/89/64/33/697896433.db2.gz JVTKFPLIZRHUBP-UHFFFAOYSA-N 0 3 192.262 2.419 20 30 AEEDHN C=CC[C@@H](CC)N[C@@H](C)c1ncc[nH]1 379580973 697901963 /nfs/dbraw/zinc/90/19/63/697901963.db2.gz ADAJWBWMUXFYCQ-VHSXEESVSA-N 0 3 193.294 2.415 20 30 AEEDHN C=CC[C@@H](CC)N[C@H](C)c1ncc[nH]1 379580969 697901990 /nfs/dbraw/zinc/90/19/90/697901990.db2.gz ADAJWBWMUXFYCQ-NXEZZACHSA-N 0 3 193.294 2.415 20 30 AEEDHN 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/nfs/dbraw/zinc/90/82/89/697908289.db2.gz DMWKPXUDZQFOPO-UHFFFAOYSA-N 0 3 192.262 2.290 20 30 AEEDHN C=CCCCCN[C@@H](C)c1ncc[nH]1 379660424 697908960 /nfs/dbraw/zinc/90/89/60/697908960.db2.gz PEKFNGKAQREIPO-JTQLQIEISA-N 0 3 193.294 2.417 20 30 AEEDHN C=CCCCCN[C@H](C)c1ncc[nH]1 379660425 697908970 /nfs/dbraw/zinc/90/89/70/697908970.db2.gz PEKFNGKAQREIPO-SNVBAGLBSA-N 0 3 193.294 2.417 20 30 AEEDHN CC(=NOC(C)C)c1ccc(N)cc1 382569002 697924855 /nfs/dbraw/zinc/92/48/55/697924855.db2.gz IQSBIOMRRGEUCG-UHFFFAOYSA-N 0 3 192.262 2.418 20 30 AEEDHN C#C[C@@](C)(CC)NC/C=C\Cl 384183914 697928409 /nfs/dbraw/zinc/92/84/09/697928409.db2.gz RIJALAMWBBSFKI-NMTCXDENSA-N 0 3 171.671 2.130 20 30 AEEDHN C#C[C@](C)(CC)NC/C=C\Cl 384183913 697928566 /nfs/dbraw/zinc/92/85/66/697928566.db2.gz RIJALAMWBBSFKI-ATJFRQLMSA-N 0 3 171.671 2.130 20 30 AEEDHN CSC(C)(C)CCNCCC#N 385268052 697934032 /nfs/dbraw/zinc/93/40/32/697934032.db2.gz WSUSPBLWKFFSIZ-UHFFFAOYSA-N 0 3 186.324 2.021 20 30 AEEDHN CC[C@H](CC#N)NC[C@@H]1C[C@H]1CC 387722590 697938819 /nfs/dbraw/zinc/93/88/19/697938819.db2.gz POOJMYHNTKQTMU-OUAUKWLOSA-N 0 3 180.295 2.314 20 30 AEEDHN CC[C@@H](CC#N)NC[C@@H]1C[C@H]1CC 387722591 697938968 /nfs/dbraw/zinc/93/89/68/697938968.db2.gz POOJMYHNTKQTMU-VWYCJHECSA-N 0 3 180.295 2.314 20 30 AEEDHN C[C@@H](CC1CCCC1)NCCC#N 388627994 697982381 /nfs/dbraw/zinc/98/23/81/697982381.db2.gz JUAUIRKZJJLVOY-JTQLQIEISA-N 0 3 180.295 2.458 20 30 AEEDHN C[C@H](CC1CCCC1)NCCC#N 388628000 697982465 /nfs/dbraw/zinc/98/24/65/697982465.db2.gz JUAUIRKZJJLVOY-SNVBAGLBSA-N 0 3 180.295 2.458 20 30 AEEDHN C=CCN(CCC(=O)CC)C1CC1 388727224 697990777 /nfs/dbraw/zinc/99/07/77/697990777.db2.gz UKAUBEKLGMOXAN-UHFFFAOYSA-N 0 3 181.279 2.006 20 30 AEEDHN C=C(Cl)CNC[C@@H](CCC)OC 393517783 698018451 /nfs/dbraw/zinc/01/84/51/698018451.db2.gz MIDCIHHICQWBEH-SECBINFHSA-N 0 3 191.702 2.144 20 30 AEEDHN CC#CCN(C)CCSC(C)(C)C 393915633 698028054 /nfs/dbraw/zinc/02/80/54/698028054.db2.gz SMJSYXYODVGMDF-UHFFFAOYSA-N 0 3 199.363 2.473 20 30 AEEDHN C=CC[N@@H+](C)Cc1ccccc1[O-] 394276238 698029889 /nfs/dbraw/zinc/02/98/89/698029889.db2.gz ZVOVTLRYHVYAFX-UHFFFAOYSA-N 0 3 177.247 2.010 20 30 AEEDHN C=CC[N@H+](C)Cc1ccccc1[O-] 394276238 698029890 /nfs/dbraw/zinc/02/98/90/698029890.db2.gz ZVOVTLRYHVYAFX-UHFFFAOYSA-N 0 3 177.247 2.010 20 30 AEEDHN C#CCN1Cc2ccccc2[C@H](C)C1 726955048 698079036 /nfs/dbraw/zinc/07/90/36/698079036.db2.gz IRBYDTANAKTMKC-LLVKDONJSA-N 0 3 185.270 2.239 20 30 AEEDHN C#CCN1Cc2ccccc2[C@@H](C)C1 726955049 698079284 /nfs/dbraw/zinc/07/92/84/698079284.db2.gz IRBYDTANAKTMKC-NSHDSACASA-N 0 3 185.270 2.239 20 30 AEEDHN C=CCC[N@@H+](C)Cc1ccccc1[O-] 739915822 698083078 /nfs/dbraw/zinc/08/30/78/698083078.db2.gz SRZVPTCXJLYZLQ-UHFFFAOYSA-N 0 3 191.274 2.400 20 30 AEEDHN C=CCC[N@H+](C)Cc1ccccc1[O-] 739915822 698083085 /nfs/dbraw/zinc/08/30/85/698083085.db2.gz SRZVPTCXJLYZLQ-UHFFFAOYSA-N 0 3 191.274 2.400 20 30 AEEDHN C#CCN(CC)CCOCCC(C)C 749198455 698084184 /nfs/dbraw/zinc/08/41/84/698084184.db2.gz LEVCVQBCHOBNLT-UHFFFAOYSA-N 0 3 197.322 2.004 20 30 AEEDHN C#C[C@@H](C)N(C)Cc1ccccc1C 769977536 698092220 /nfs/dbraw/zinc/09/22/20/698092220.db2.gz JKAFYSSSAJLDJQ-GFCCVEGCSA-N 0 3 187.286 2.449 20 30 AEEDHN C#C[C@H](C)N(C)Cc1ccccc1C 769977537 698092493 /nfs/dbraw/zinc/09/24/93/698092493.db2.gz JKAFYSSSAJLDJQ-LBPRGKRZSA-N 0 3 187.286 2.449 20 30 AEEDHN C=CC[N@@H+](C)Cc1cc(F)ccc1[O-] 779187899 698094948 /nfs/dbraw/zinc/09/49/48/698094948.db2.gz BHRVCHZIXIZYCI-UHFFFAOYSA-N 0 3 195.237 2.149 20 30 AEEDHN C=CC[N@H+](C)Cc1cc(F)ccc1[O-] 779187899 698094952 /nfs/dbraw/zinc/09/49/52/698094952.db2.gz BHRVCHZIXIZYCI-UHFFFAOYSA-N 0 3 195.237 2.149 20 30 AEEDHN C=CCN1CC[C@@H](c2ccccn2)C1 799191309 698099513 /nfs/dbraw/zinc/09/95/13/698099513.db2.gz YXXJFULXQSORCE-LLVKDONJSA-N 0 3 188.274 2.057 20 30 AEEDHN C=CCN1CC[C@H](c2ccccn2)C1 799191310 698099682 /nfs/dbraw/zinc/09/96/82/698099682.db2.gz YXXJFULXQSORCE-NSHDSACASA-N 0 3 188.274 2.057 20 30 AEEDHN C=CC(C)(C)CN[C@@H](C)c1ncc[nH]1 834882611 698114684 /nfs/dbraw/zinc/11/46/84/698114684.db2.gz BSSOVCKDJNMYLI-VIFPVBQESA-N 0 3 193.294 2.273 20 30 AEEDHN C=CC(C)(C)CN[C@H](C)c1ncc[nH]1 834882597 698114710 /nfs/dbraw/zinc/11/47/10/698114710.db2.gz BSSOVCKDJNMYLI-SECBINFHSA-N 0 3 193.294 2.273 20 30 AEEDHN C=C[C@@H](C)[NH2+]Cc1ccc(C)cc1[O-] 877086759 698143434 /nfs/dbraw/zinc/14/34/34/698143434.db2.gz AEOWWMBPMQERQH-SNVBAGLBSA-N 0 3 191.274 2.365 20 30 AEEDHN C=C[C@H](C)[NH2+]Cc1ccc(C)cc1[O-] 877086758 698143446 /nfs/dbraw/zinc/14/34/46/698143446.db2.gz AEOWWMBPMQERQH-JTQLQIEISA-N 0 3 191.274 2.365 20 30 AEEDHN C[C@H](C#N)CNC1CC2(CCCC2)C1 893545572 698156466 /nfs/dbraw/zinc/15/64/66/698156466.db2.gz TYWZPSJZAGUZAY-SNVBAGLBSA-N 0 3 192.306 2.458 20 30 AEEDHN C[C@@H](C#N)CNC1CC2(CCCC2)C1 893545569 698156492 /nfs/dbraw/zinc/15/64/92/698156492.db2.gz TYWZPSJZAGUZAY-JTQLQIEISA-N 0 3 192.306 2.458 20 30 AEEDHN C=C(C)CCNCc1ocnc1C 894894088 698159171 /nfs/dbraw/zinc/15/91/71/698159171.db2.gz AZVIBRWLUUWMDB-UHFFFAOYSA-N 0 3 180.251 2.039 20 30 AEEDHN N#C[C@H]1CC[C@H](NCc2ccoc2)C1 306938355 133430916 /nfs/dbraw/zinc/43/09/16/133430916.db2.gz GKSHZNPDPOHPAF-ONGXEEELSA-N 0 3 190.246 2.061 20 30 AEEDHN C[C@@H]1CCC[C@@H]1NCC1(C#N)CC1 307156871 133431102 /nfs/dbraw/zinc/43/11/02/133431102.db2.gz XIZWTNVLGVNXQU-ZJUUUORDSA-N 0 3 178.279 2.068 20 30 AEEDHN CC1=CC[C@H](NC[C@H](C)C#N)CC1 334614090 133434457 /nfs/dbraw/zinc/43/44/57/133434457.db2.gz SOOATQLPKQZCHO-MNOVXSKESA-N 0 3 178.279 2.234 20 30 AEEDHN CC[C@@H]1CCN(CC2(C#N)CC2)C1 307207274 136422633 /nfs/dbraw/zinc/42/26/33/136422633.db2.gz MKANKVTZFMJONU-SNVBAGLBSA-N 0 3 178.279 2.022 20 30 AEEDHN C[C@@H]1CC(C)(C)CN1CC1(C#N)CC1 335188782 136427207 /nfs/dbraw/zinc/42/72/07/136427207.db2.gz KDRRTJVBDUEBGX-SNVBAGLBSA-N 0 3 192.306 2.411 20 30 AEEDHN C#C[C@H](C)N(C)Cc1ccccc1 6019969 343011198 /nfs/dbraw/zinc/01/11/98/343011198.db2.gz GMCHSBJNLAAEOC-NSHDSACASA-N 0 3 173.259 2.140 20 30 AEEDHN C[C@H]1CCCC[C@@H]1NCCC#N 20199423 343068843 /nfs/dbraw/zinc/06/88/43/343068843.db2.gz LDNUMPILJFIZCC-UWVGGRQHSA-N 0 3 166.268 2.068 20 30 AEEDHN C[C@H]1CCC[C@H](NCCC#N)C1 20199439 343068879 /nfs/dbraw/zinc/06/88/79/343068879.db2.gz JVQFIJFKRSQPJY-UWVGGRQHSA-N 0 3 166.268 2.068 20 30 AEEDHN CC[C@H](CC#N)N[C@H](C)C1CC1 35733583 343137682 /nfs/dbraw/zinc/13/76/82/343137682.db2.gz LZYYONXANXQJNS-PSASIEDQSA-N 0 3 166.268 2.067 20 30 AEEDHN CC[C@H](CC#N)NCC1CCC1 37180486 343162060 /nfs/dbraw/zinc/16/20/60/343162060.db2.gz RFIIMOOTALHJEC-SNVBAGLBSA-N 0 3 166.268 2.068 20 30 AEEDHN CCC[C@H](C)N[C@@H](CC)CC#N 36987117 343157357 /nfs/dbraw/zinc/15/73/57/343157357.db2.gz NTNSHPMQFIBPDA-UWVGGRQHSA-N 0 3 168.284 2.457 20 30 AEEDHN CC[C@H](CC#N)NC1CCCC1 36987033 343157384 /nfs/dbraw/zinc/15/73/84/343157384.db2.gz PIAOFDUZWRHREW-SECBINFHSA-N 0 3 166.268 2.211 20 30 AEEDHN CCCN(CCC#N)C(C)C 37096157 343159233 /nfs/dbraw/zinc/15/92/33/343159233.db2.gz WEYDLQWLALFJQJ-UHFFFAOYSA-N 0 3 154.257 2.020 20 30 AEEDHN C[C@H](CC#N)NCC1CCCC1 37871394 343179462 /nfs/dbraw/zinc/17/94/62/343179462.db2.gz ZLFAXXUAGQLKOC-SECBINFHSA-N 0 3 166.268 2.068 20 30 AEEDHN CC(C)C[C@H](C)N[C@H](C)CC#N 37871400 343179468 /nfs/dbraw/zinc/17/94/68/343179468.db2.gz MQOOSZNUIXSQOX-ZJUUUORDSA-N 0 3 168.284 2.313 20 30 AEEDHN CC[C@@H]1CCCC[C@@H]1NCCC#N 42579240 343247908 /nfs/dbraw/zinc/24/79/08/343247908.db2.gz HDTDOGMPSBBWJE-MNOVXSKESA-N 0 3 180.295 2.458 20 30 AEEDHN CCN(CCCCC#N)C[C@H](C)C#N 44413206 343265342 /nfs/dbraw/zinc/26/53/42/343265342.db2.gz LLJLYGDLYIGHDJ-LLVKDONJSA-N 0 3 193.294 2.162 20 30 AEEDHN C[C@H](C#N)CN(C)CC1CCCC1 44413596 343265387 /nfs/dbraw/zinc/26/53/87/343265387.db2.gz YXHJIOJOBKGFRJ-SNVBAGLBSA-N 0 3 180.295 2.268 20 30 AEEDHN CCN(CCCCC#N)C[C@@H](C)C#N 44413204 343265436 /nfs/dbraw/zinc/26/54/36/343265436.db2.gz LLJLYGDLYIGHDJ-NSHDSACASA-N 0 3 193.294 2.162 20 30 AEEDHN C#CCN1CC[C@H](c2ccccc2)C1 50266850 343280640 /nfs/dbraw/zinc/28/06/40/343280640.db2.gz IKQYZZGGIICULK-ZDUSSCGKSA-N 0 3 185.270 2.109 20 30 AEEDHN CC[C@H](CC#N)NCCCSC 54183240 343319735 /nfs/dbraw/zinc/31/97/35/343319735.db2.gz IFOVVVWSQRXATK-SECBINFHSA-N 0 3 186.324 2.021 20 30 AEEDHN C[C@H](NC[C@@H](C)C#N)C1CCCC1 54181580 343319737 /nfs/dbraw/zinc/31/97/37/343319737.db2.gz SJLCIXJSFIPMRH-UWVGGRQHSA-N 0 3 180.295 2.314 20 30 AEEDHN C=CCN(C)Cc1cccc(C#N)c1 57362334 343337168 /nfs/dbraw/zinc/33/71/68/343337168.db2.gz RIFABASBZYYJHG-UHFFFAOYSA-N 0 3 186.258 2.176 20 30 AEEDHN CC[C@@H](CC#N)N[C@H](C)CC1CC1 69665852 343431364 /nfs/dbraw/zinc/43/13/64/343431364.db2.gz XRAAANYBTORTMN-KOLCDFICSA-N 0 3 180.295 2.457 20 30 AEEDHN CC1(C)CCC[C@@H](NCCC#N)C1 70628919 343508236 /nfs/dbraw/zinc/50/82/36/343508236.db2.gz SYXBZPKRPDASEG-SNVBAGLBSA-N 0 3 180.295 2.458 20 30 AEEDHN C[C@@H]1CC[C@H](NCCC#N)[C@H](C)C1 78465919 343583373 /nfs/dbraw/zinc/58/33/73/343583373.db2.gz JPAIPNBDBLTTNY-MXWKQRLJSA-N 0 3 180.295 2.314 20 30 AEEDHN CCN(CCC1CC1)C[C@@H](C)C#N 83926673 343628550 /nfs/dbraw/zinc/62/85/50/343628550.db2.gz PSDXRNIWQRPKTE-JTQLQIEISA-N 0 3 180.295 2.268 20 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54183256 343319766 /nfs/dbraw/zinc/31/97/66/343319766.db2.gz IDYXIPVUVMKMST-UWVGGRQHSA-N 0 3 168.284 2.314 20 30 AEEDHN C[C@H](C#N)CN[C@@H](C)C1CCCC1 54181578 343319796 /nfs/dbraw/zinc/31/97/96/343319796.db2.gz SJLCIXJSFIPMRH-ZJUUUORDSA-N 0 3 180.295 2.314 20 30 AEEDHN CC[C@@H](CC#N)NC1CCSCC1 54183439 343319819 /nfs/dbraw/zinc/31/98/19/343319819.db2.gz DJNLHRLYSRGOHT-VIFPVBQESA-N 0 3 198.335 2.164 20 30 AEEDHN CC[C@@H](CC#N)NCCCSC 54183238 343319838 /nfs/dbraw/zinc/31/98/38/343319838.db2.gz IFOVVVWSQRXATK-VIFPVBQESA-N 0 3 186.324 2.021 20 30 AEEDHN CC[C@H](C)CN[C@H](CC)CC#N 54183261 343319883 /nfs/dbraw/zinc/31/98/83/343319883.db2.gz IDYXIPVUVMKMST-VHSXEESVSA-N 0 3 168.284 2.314 20 30 AEEDHN CC[C@H](CC#N)NC1CCSCC1 54183440 343319900 /nfs/dbraw/zinc/31/99/00/343319900.db2.gz DJNLHRLYSRGOHT-SECBINFHSA-N 0 3 198.335 2.164 20 30 AEEDHN CC[C@@H](CC#N)NC[C@H](C)CC 54183254 343319999 /nfs/dbraw/zinc/31/99/99/343319999.db2.gz IDYXIPVUVMKMST-ZJUUUORDSA-N 0 3 168.284 2.314 20 30 AEEDHN CC[C@@H](C)CN[C@H](CC)CC#N 54183258 343320118 /nfs/dbraw/zinc/32/01/18/343320118.db2.gz IDYXIPVUVMKMST-NXEZZACHSA-N 0 3 168.284 2.314 20 30 AEEDHN C[C@@H](CC#N)N(C)CC1CCCC1 59951132 343349228 /nfs/dbraw/zinc/34/92/28/343349228.db2.gz VBCIJKIHBHUVQU-JTQLQIEISA-N 0 3 180.295 2.411 20 30 AEEDHN C[C@H](CC#N)N(C)CC1CCCC1 59951134 343349278 /nfs/dbraw/zinc/34/92/78/343349278.db2.gz VBCIJKIHBHUVQU-SNVBAGLBSA-N 0 3 180.295 2.411 20 30 AEEDHN C#CCN1CCC(C)(CC)CC1 60941646 343354534 /nfs/dbraw/zinc/35/45/34/343354534.db2.gz RTKUAQICYHJDBL-UHFFFAOYSA-N 0 3 165.280 2.132 20 30 AEEDHN C[C@@H](C#N)CNCCC(C)(C)C 61839611 343364812 /nfs/dbraw/zinc/36/48/12/343364812.db2.gz JSTGNGKIFCVAQX-VIFPVBQESA-N 0 3 168.284 2.172 20 30 AEEDHN C[C@H](C#N)CNCCC(C)(C)C 61839610 343364931 /nfs/dbraw/zinc/36/49/31/343364931.db2.gz JSTGNGKIFCVAQX-SECBINFHSA-N 0 3 168.284 2.172 20 30 AEEDHN N#CCCCNCc1ccsc1 63152853 343402799 /nfs/dbraw/zinc/40/27/99/343402799.db2.gz LOVMPTAUNTYXOW-UHFFFAOYSA-N 0 3 180.276 2.141 20 30 AEEDHN CC(C)CC[C@H](C)NC(=O)C(C)C#N 68944997 343415902 /nfs/dbraw/zinc/41/59/02/343415902.db2.gz CLDUBPVIHMALPK-UWVGGRQHSA-N 0 3 196.294 2.087 20 30 AEEDHN CC(C)CC[C@@H](C)NC(=O)C(C)C#N 68944995 343416147 /nfs/dbraw/zinc/41/61/47/343416147.db2.gz CLDUBPVIHMALPK-VHSXEESVSA-N 0 3 196.294 2.087 20 30 AEEDHN CC(C)CC[C@@H](C)NC(=O)C(C)C#N 68944999 343416155 /nfs/dbraw/zinc/41/61/55/343416155.db2.gz CLDUBPVIHMALPK-NXEZZACHSA-N 0 3 196.294 2.087 20 30 AEEDHN CC(C)CC[C@H](C)NC(=O)C(C)C#N 68945002 343416217 /nfs/dbraw/zinc/41/62/17/343416217.db2.gz CLDUBPVIHMALPK-ZJUUUORDSA-N 0 3 196.294 2.087 20 30 AEEDHN CCC(C)(C)N(C)CCC#N 68997914 343420277 /nfs/dbraw/zinc/42/02/77/343420277.db2.gz JVRHUCYPYMUJBL-UHFFFAOYSA-N 0 3 154.257 2.020 20 30 AEEDHN CC[C@H](CC#N)N[C@H](C)CC1CC1 69665855 343431143 /nfs/dbraw/zinc/43/11/43/343431143.db2.gz XRAAANYBTORTMN-MWLCHTKSSA-N 0 3 180.295 2.457 20 30 AEEDHN CC[C@H](CC#N)N[C@@H](C)CC1CC1 69665850 343431466 /nfs/dbraw/zinc/43/14/66/343431466.db2.gz XRAAANYBTORTMN-GXSJLCMTSA-N 0 3 180.295 2.457 20 30 AEEDHN CC[C@@H](CC#N)N[C@@H](C)CC1CC1 69665847 343431504 /nfs/dbraw/zinc/43/15/04/343431504.db2.gz XRAAANYBTORTMN-ONGXEEELSA-N 0 3 180.295 2.457 20 30 AEEDHN N#CCCN(CC1CC1)CC1CC1 70064215 343473167 /nfs/dbraw/zinc/47/31/67/343473167.db2.gz XRMKGYSJCGTLPI-UHFFFAOYSA-N 0 3 178.279 2.022 20 30 AEEDHN C#CCCN1CCc2ccccc2C1 70159421 343475776 /nfs/dbraw/zinc/47/57/76/343475776.db2.gz RHMDRWMCASUNPK-UHFFFAOYSA-N 0 3 185.270 2.068 20 30 AEEDHN C=CCCCN(CC)C[C@H](C)C#N 70592530 343499405 /nfs/dbraw/zinc/49/94/05/343499405.db2.gz WYESNXPTWFABEC-LLVKDONJSA-N 0 3 180.295 2.434 20 30 AEEDHN C=CCCCN(CC)C[C@@H](C)C#N 70592529 343499690 /nfs/dbraw/zinc/49/96/90/343499690.db2.gz WYESNXPTWFABEC-NSHDSACASA-N 0 3 180.295 2.434 20 30 AEEDHN C=CCC[C@@H](N)c1ccoc1 70595225 343499913 /nfs/dbraw/zinc/49/99/13/343499913.db2.gz KKSDBVLIFZAOKX-SECBINFHSA-N 0 3 151.209 2.246 20 30 AEEDHN C=CCC[C@H](N)c1ccoc1 70595224 343499933 /nfs/dbraw/zinc/49/99/33/343499933.db2.gz KKSDBVLIFZAOKX-VIFPVBQESA-N 0 3 151.209 2.246 20 30 AEEDHN C=CCC[C@@H](N)c1ccco1 70594947 343500020 /nfs/dbraw/zinc/50/00/20/343500020.db2.gz DWYAHBHDSFXSGZ-MRVPVSSYSA-N 0 3 151.209 2.246 20 30 AEEDHN C=CCC[C@H](N)c1ccco1 70594946 343500061 /nfs/dbraw/zinc/50/00/61/343500061.db2.gz DWYAHBHDSFXSGZ-QMMMGPOBSA-N 0 3 151.209 2.246 20 30 AEEDHN CC1(C)CCC(NCCC#N)CC1 70622999 343505650 /nfs/dbraw/zinc/50/56/50/343505650.db2.gz NMDIIDWHWVBNBE-UHFFFAOYSA-N 0 3 180.295 2.458 20 30 AEEDHN CC1(C)CCC[C@H](NCCC#N)C1 70628918 343508368 /nfs/dbraw/zinc/50/83/68/343508368.db2.gz SYXBZPKRPDASEG-JTQLQIEISA-N 0 3 180.295 2.458 20 30 AEEDHN CC[C@H](CC#N)N[C@H]1CC[C@H](C)C1 70644042 343514874 /nfs/dbraw/zinc/51/48/74/343514874.db2.gz LQLRUINMQXLNIL-AXFHLTTASA-N 0 3 180.295 2.457 20 30 AEEDHN CC[C@H](CC#N)N[C@@H]1CC[C@H](C)C1 70644038 343515225 /nfs/dbraw/zinc/51/52/25/343515225.db2.gz LQLRUINMQXLNIL-HBNTYKKESA-N 0 3 180.295 2.457 20 30 AEEDHN CC[C@H](CC#N)N[C@@H]1CCC[C@@H]1C 70831385 343534886 /nfs/dbraw/zinc/53/48/86/343534886.db2.gz QTPSFHLAZOMMSZ-HBNTYKKESA-N 0 3 180.295 2.457 20 30 AEEDHN CC[C@H](CC#N)N[C@H]1CCC[C@@H]1C 70831391 343534942 /nfs/dbraw/zinc/53/49/42/343534942.db2.gz QTPSFHLAZOMMSZ-AXFHLTTASA-N 0 3 180.295 2.457 20 30 AEEDHN C[C@@H]1CC[C@@H](NCCC#N)[C@H](C)C1 78465929 343583159 /nfs/dbraw/zinc/58/31/59/343583159.db2.gz JPAIPNBDBLTTNY-GMTAPVOTSA-N 0 3 180.295 2.314 20 30 AEEDHN N#CCCN[C@@H]1CCC[C@H](C2CC2)C1 81626408 343594033 /nfs/dbraw/zinc/59/40/33/343594033.db2.gz SWOLRMHSHQGDAN-NWDGAFQWSA-N 0 3 192.306 2.458 20 30 AEEDHN CC[C@H](N[C@H](CC)CC#N)C1CC1 83056423 343616070 /nfs/dbraw/zinc/61/60/70/343616070.db2.gz ZVUUXQDDTODNIV-MNOVXSKESA-N 0 3 180.295 2.457 20 30 AEEDHN CC[C@@H](CC#N)N[C@@H](CC)C1CC1 83056416 343616249 /nfs/dbraw/zinc/61/62/49/343616249.db2.gz ZVUUXQDDTODNIV-QWRGUYRKSA-N 0 3 180.295 2.457 20 30 AEEDHN CC[C@H](CC#N)N[C@H](CC)C1CC1 83056426 343616322 /nfs/dbraw/zinc/61/63/22/343616322.db2.gz ZVUUXQDDTODNIV-GHMZBOCLSA-N 0 3 180.295 2.457 20 30 AEEDHN CC[C@@H](CC#N)N[C@H](CC)C1CC1 83056424 343616358 /nfs/dbraw/zinc/61/63/58/343616358.db2.gz ZVUUXQDDTODNIV-WDEREUQCSA-N 0 3 180.295 2.457 20 30 AEEDHN CCC(CC)(CC)NC(=O)C(C)C#N 83388370 343619146 /nfs/dbraw/zinc/61/91/46/343619146.db2.gz WCVSLPPLPARESC-SECBINFHSA-N 0 3 196.294 2.231 20 30 AEEDHN CCC(CC)(CC)NC(=O)C(C)C#N 83388369 343619390 /nfs/dbraw/zinc/61/93/90/343619390.db2.gz WCVSLPPLPARESC-VIFPVBQESA-N 0 3 196.294 2.231 20 30 AEEDHN CCN(CCC(C)(C)C#N)C1CC1 83640496 343622259 /nfs/dbraw/zinc/62/22/59/343622259.db2.gz RTZKSRKBTXUKKB-UHFFFAOYSA-N 0 3 180.295 2.411 20 30 AEEDHN CN(CCC(C)(C)C#N)C1CC1 83640497 343622748 /nfs/dbraw/zinc/62/27/48/343622748.db2.gz SKNDWDQGRUFNFU-UHFFFAOYSA-N 0 3 166.268 2.020 20 30 AEEDHN CC[C@@H](CC#N)NCCC1CC1 83894755 343627819 /nfs/dbraw/zinc/62/78/19/343627819.db2.gz RWYXEDZZMDMWSC-JTQLQIEISA-N 0 3 166.268 2.068 20 30 AEEDHN CCN(CC1CCC1)C[C@@H](C)C#N 83838956 343625520 /nfs/dbraw/zinc/62/55/20/343625520.db2.gz LJZWLHLQCIVETM-JTQLQIEISA-N 0 3 180.295 2.268 20 30 AEEDHN CCN(CC1CCC1)C[C@H](C)C#N 83838957 343625529 /nfs/dbraw/zinc/62/55/29/343625529.db2.gz LJZWLHLQCIVETM-SNVBAGLBSA-N 0 3 180.295 2.268 20 30 AEEDHN CC(C)N(CCC#N)CC1CCC1 83838962 343625692 /nfs/dbraw/zinc/62/56/92/343625692.db2.gz NWLQOPKHDDOZAQ-UHFFFAOYSA-N 0 3 180.295 2.411 20 30 AEEDHN CCN(CC1(CC#N)CC1)C1CC1 83862262 343626205 /nfs/dbraw/zinc/62/62/05/343626205.db2.gz PPBKIIASVJTLTF-UHFFFAOYSA-N 0 3 178.279 2.165 20 30 AEEDHN CC[C@H](C)C[C@@H](C)NCCC#N 83864505 343626606 /nfs/dbraw/zinc/62/66/06/343626606.db2.gz UBHMSEBGFYHQGS-VHSXEESVSA-N 0 3 168.284 2.314 20 30 AEEDHN CC[C@@H](C)C[C@@H](C)NCCC#N 83864504 343626633 /nfs/dbraw/zinc/62/66/33/343626633.db2.gz UBHMSEBGFYHQGS-NXEZZACHSA-N 0 3 168.284 2.314 20 30 AEEDHN CC[C@H](C)C[C@H](C)NCCC#N 83864507 343626752 /nfs/dbraw/zinc/62/67/52/343626752.db2.gz UBHMSEBGFYHQGS-UWVGGRQHSA-N 0 3 168.284 2.314 20 30 AEEDHN CC[C@H](C)C[C@H](C)NC(=O)C(C)C#N 83866434 343626764 /nfs/dbraw/zinc/62/67/64/343626764.db2.gz HSDSLOUJRRVIKJ-GUBZILKMSA-N 0 3 196.294 2.087 20 30 AEEDHN CC[C@@H](C)C[C@H](C)NCCC#N 83864506 343626791 /nfs/dbraw/zinc/62/67/91/343626791.db2.gz UBHMSEBGFYHQGS-ZJUUUORDSA-N 0 3 168.284 2.314 20 30 AEEDHN CC[C@H](C)C[C@@H](C)NC(=O)C(C)C#N 83866430 343626877 /nfs/dbraw/zinc/62/68/77/343626877.db2.gz HSDSLOUJRRVIKJ-LPEHRKFASA-N 0 3 196.294 2.087 20 30 AEEDHN CC[C@H](CC#N)NCCC1CC1 83894756 343627913 /nfs/dbraw/zinc/62/79/13/343627913.db2.gz RWYXEDZZMDMWSC-SNVBAGLBSA-N 0 3 166.268 2.068 20 30 AEEDHN CCN(CCC1CC1)C[C@H](C)C#N 83926674 343628625 /nfs/dbraw/zinc/62/86/25/343628625.db2.gz PSDXRNIWQRPKTE-SNVBAGLBSA-N 0 3 180.295 2.268 20 30 AEEDHN CC1(C)C(CNCCC#N)C1(C)C 86239961 343650499 /nfs/dbraw/zinc/65/04/99/343650499.db2.gz NKCJDBJVFGCHNG-UHFFFAOYSA-N 0 3 180.295 2.172 20 30 AEEDHN CC[C@H](C)CN(CC)C(=O)C(C)C#N 86439961 343651863 /nfs/dbraw/zinc/65/18/63/343651863.db2.gz 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3 185.311 2.165 20 30 AEEDHN C=CCN(C[C@@H](CC)OC)C1CC1 642699465 347601799 /nfs/dbraw/zinc/60/17/99/347601799.db2.gz ZWSFSQSRJLNIPF-LLVKDONJSA-N 0 3 183.295 2.062 20 30 AEEDHN C=CCN(C[C@H](CC)OC)C1CC1 642699466 347601820 /nfs/dbraw/zinc/60/18/20/347601820.db2.gz ZWSFSQSRJLNIPF-NSHDSACASA-N 0 3 183.295 2.062 20 30 AEEDHN CC#CCN(C)C[C@H](CC(C)C)OC 642710679 347602669 /nfs/dbraw/zinc/60/26/69/347602669.db2.gz PLTIKLWBVWZRSJ-LBPRGKRZSA-N 0 3 197.322 2.003 20 30 AEEDHN C=CCN1CCC(OC2CCC2)CC1 642713438 347602994 /nfs/dbraw/zinc/60/29/94/347602994.db2.gz VWCRAHQMDBBVDT-UHFFFAOYSA-N 0 3 195.306 2.206 20 30 AEEDHN CC#CCN(C)C[C@@H](CC(C)C)OC 642710678 347603038 /nfs/dbraw/zinc/60/30/38/347603038.db2.gz PLTIKLWBVWZRSJ-GFCCVEGCSA-N 0 3 197.322 2.003 20 30 AEEDHN C=CCN1CCSC[C@@H]1C1CCC1 642725661 347605030 /nfs/dbraw/zinc/60/50/30/347605030.db2.gz XIFGJVUSGDJOLO-LLVKDONJSA-N 0 3 197.347 2.390 20 30 AEEDHN C=CCN1CCSC[C@H]1C1CCC1 642725662 347605241 /nfs/dbraw/zinc/60/52/41/347605241.db2.gz XIFGJVUSGDJOLO-NSHDSACASA-N 0 3 197.347 2.390 20 30 AEEDHN C[C@@H]1CCC[C@@H](NCCC#N)C1 20199434 351403000 /nfs/dbraw/zinc/40/30/00/351403000.db2.gz JVQFIJFKRSQPJY-NXEZZACHSA-N 0 3 166.268 2.068 20 30 AEEDHN C[C@@H]1CCCC[C@@H]1NCCC#N 20199421 351403086 /nfs/dbraw/zinc/40/30/86/351403086.db2.gz LDNUMPILJFIZCC-ZJUUUORDSA-N 0 3 166.268 2.068 20 30 AEEDHN C[C@@H]1CCCC[C@H]1NCCC#N 20199424 351403307 /nfs/dbraw/zinc/40/33/07/351403307.db2.gz LDNUMPILJFIZCC-NXEZZACHSA-N 0 3 166.268 2.068 20 30 AEEDHN C[C@@H]1CCCCN1CC1(C#N)CC1 49805465 351550038 /nfs/dbraw/zinc/55/00/38/351550038.db2.gz RUSRKDLHHGCJLL-SNVBAGLBSA-N 0 3 178.279 2.165 20 30 AEEDHN C[C@@H]1CCCN(CC2(C#N)CC2)C1 49805467 351550851 /nfs/dbraw/zinc/55/08/51/351550851.db2.gz CAQAINPIWSHXEV-SNVBAGLBSA-N 0 3 178.279 2.022 20 30 AEEDHN CC[C@@H](C)CN(CC)CCC#N 50424522 351554458 /nfs/dbraw/zinc/55/44/58/351554458.db2.gz NMENUOFWPHRBSA-SNVBAGLBSA-N 0 3 168.284 2.268 20 30 AEEDHN C[C@H]1CCCC[C@H]1N(C)CCC#N 55386507 351577536 /nfs/dbraw/zinc/57/75/36/351577536.db2.gz PWQKACOJZNIGOE-WDEREUQCSA-N 0 3 180.295 2.411 20 30 AEEDHN C[C@@H]1CCCC[C@@H]1N(C)CCC#N 55386495 351577615 /nfs/dbraw/zinc/57/76/15/351577615.db2.gz PWQKACOJZNIGOE-MNOVXSKESA-N 0 3 180.295 2.411 20 30 AEEDHN C[C@H]1CCCC[C@@H]1N(C)CCC#N 55386499 351577666 /nfs/dbraw/zinc/57/76/66/351577666.db2.gz PWQKACOJZNIGOE-QWRGUYRKSA-N 0 3 180.295 2.411 20 30 AEEDHN C[C@@H]1CCCC[C@H]1N(C)CCC#N 55386503 351577690 /nfs/dbraw/zinc/57/76/90/351577690.db2.gz PWQKACOJZNIGOE-GHMZBOCLSA-N 0 3 180.295 2.411 20 30 AEEDHN C[C@H]1CN(CCCC#N)C[C@H](C)S1 69908466 351600519 /nfs/dbraw/zinc/60/05/19/351600519.db2.gz WZDMEAXHBZWNLU-UWVGGRQHSA-N 0 3 198.335 2.116 20 30 AEEDHN C[C@H]1CN(CCCC#N)C[C@@H](C)S1 69908465 351600712 /nfs/dbraw/zinc/60/07/12/351600712.db2.gz WZDMEAXHBZWNLU-AOOOYVTPSA-N 0 3 198.335 2.116 20 30 AEEDHN C[C@@H]1CN(CCCC#N)C[C@@H](C)S1 69908468 351600723 /nfs/dbraw/zinc/60/07/23/351600723.db2.gz WZDMEAXHBZWNLU-NXEZZACHSA-N 0 3 198.335 2.116 20 30 AEEDHN CC(C)=CCN1CCC(C#N)CC1 70212627 351602838 /nfs/dbraw/zinc/60/28/38/351602838.db2.gz VPNOJFWQXBDNHV-UHFFFAOYSA-N 0 3 178.279 2.188 20 30 AEEDHN CC(C)[C@@H]1CCCN1CCC#N 82238180 351634950 /nfs/dbraw/zinc/63/49/50/351634950.db2.gz RWYWYGJSPBMLDI-JTQLQIEISA-N 0 3 166.268 2.020 20 30 AEEDHN CC(C)[C@H]1CCCN1CCC#N 82238181 351635091 /nfs/dbraw/zinc/63/50/91/351635091.db2.gz RWYWYGJSPBMLDI-SNVBAGLBSA-N 0 3 166.268 2.020 20 30 AEEDHN C[C@@H]1CC(NCCC#N)C[C@@H](C)C1 82829629 351642456 /nfs/dbraw/zinc/64/24/56/351642456.db2.gz YCERLNKEOBUULN-UWVGGRQHSA-N 0 3 180.295 2.314 20 30 AEEDHN C[C@H]1CC(NCCC#N)C[C@H](C)C1 82829630 351642728 /nfs/dbraw/zinc/64/27/28/351642728.db2.gz YCERLNKEOBUULN-NXEZZACHSA-N 0 3 180.295 2.314 20 30 AEEDHN CC1(C)CCCN(CCC#N)CC1 83680492 351646508 /nfs/dbraw/zinc/64/65/08/351646508.db2.gz IEDIUFRONHBAEX-UHFFFAOYSA-N 0 3 180.295 2.412 20 30 AEEDHN N#CCCN1CCC[C@@H]2CCC[C@H]21 83700986 351646547 /nfs/dbraw/zinc/64/65/47/351646547.db2.gz PLQYFTVNEMCHLP-WDEREUQCSA-N 0 3 178.279 2.165 20 30 AEEDHN N#CCCN1CCC[C@H]2CCC[C@H]21 83700984 351646778 /nfs/dbraw/zinc/64/67/78/351646778.db2.gz PLQYFTVNEMCHLP-GHMZBOCLSA-N 0 3 178.279 2.165 20 30 AEEDHN CC1(C)CCCC[C@@H]1NCCC#N 86842781 351656060 /nfs/dbraw/zinc/65/60/60/351656060.db2.gz GTAKTEUXVOAQBJ-JTQLQIEISA-N 0 3 180.295 2.458 20 30 AEEDHN C[C@@H](C#N)CN[C@@H]1CCCC1(C)C 86857336 351656119 /nfs/dbraw/zinc/65/61/19/351656119.db2.gz PFECAWBYTNLKBN-VHSXEESVSA-N 0 3 180.295 2.314 20 30 AEEDHN C[C@@H](C#N)CN[C@H]1CCCC1(C)C 86857338 351656148 /nfs/dbraw/zinc/65/61/48/351656148.db2.gz PFECAWBYTNLKBN-UWVGGRQHSA-N 0 3 180.295 2.314 20 30 AEEDHN C[C@H](C#N)CN[C@@H]1CCCC1(C)C 86857335 351656263 /nfs/dbraw/zinc/65/62/63/351656263.db2.gz PFECAWBYTNLKBN-NXEZZACHSA-N 0 3 180.295 2.314 20 30 AEEDHN C[C@H](C#N)CN[C@H]1CCCC1(C)C 86857337 351656294 /nfs/dbraw/zinc/65/62/94/351656294.db2.gz PFECAWBYTNLKBN-ZJUUUORDSA-N 0 3 180.295 2.314 20 30 AEEDHN CC1(C)CCCC[C@H]1NCCC#N 86842783 351656337 /nfs/dbraw/zinc/65/63/37/351656337.db2.gz GTAKTEUXVOAQBJ-SNVBAGLBSA-N 0 3 180.295 2.458 20 30 AEEDHN CC(C)[C@@H]1CCCCN1CCC#N 108293366 351720743 /nfs/dbraw/zinc/72/07/43/351720743.db2.gz UYMRXSOAQJMVLW-NSHDSACASA-N 0 3 180.295 2.411 20 30 AEEDHN CC(C)(C)[C@H]1CCCN1CCC#N 108293379 351720964 /nfs/dbraw/zinc/72/09/64/351720964.db2.gz PKOODFSGSHSOKM-SNVBAGLBSA-N 0 3 180.295 2.411 20 30 AEEDHN CC(C)(C)[C@@H]1CCCN1CCC#N 108293376 351721043 /nfs/dbraw/zinc/72/10/43/351721043.db2.gz PKOODFSGSHSOKM-JTQLQIEISA-N 0 3 180.295 2.411 20 30 AEEDHN CC(C)[C@H]1CCCCN1CCC#N 108293370 351721108 /nfs/dbraw/zinc/72/11/08/351721108.db2.gz UYMRXSOAQJMVLW-LLVKDONJSA-N 0 3 180.295 2.411 20 30 AEEDHN CC(C)(C)[C@@H]1CCN(CCC#N)C1 108293360 351721116 /nfs/dbraw/zinc/72/11/16/351721116.db2.gz QDZVAWGICVILSW-SNVBAGLBSA-N 0 3 180.295 2.268 20 30 AEEDHN CC(C)(C)[C@H]1CCN(CCC#N)C1 108293363 351721298 /nfs/dbraw/zinc/72/12/98/351721298.db2.gz QDZVAWGICVILSW-JTQLQIEISA-N 0 3 180.295 2.268 20 30 AEEDHN CC[C@H]1CC[C@@H](C)N1CCC#N 124609750 351729293 /nfs/dbraw/zinc/72/92/93/351729293.db2.gz JNPOUJYEZMRNTI-ZJUUUORDSA-N 0 3 166.268 2.163 20 30 AEEDHN CC[C@@H]1CC[C@@H](C)N1CCC#N 124609615 351729439 /nfs/dbraw/zinc/72/94/39/351729439.db2.gz JNPOUJYEZMRNTI-NXEZZACHSA-N 0 3 166.268 2.163 20 30 AEEDHN C[C@@H]1SCCN(CCCC#N)[C@@H]1C 124409470 351729456 /nfs/dbraw/zinc/72/94/56/351729456.db2.gz OGYXOOVYOPVTPD-ZJUUUORDSA-N 0 3 198.335 2.116 20 30 AEEDHN C[C@@H]1SCCN(CCCC#N)[C@H]1C 124409701 351729590 /nfs/dbraw/zinc/72/95/90/351729590.db2.gz OGYXOOVYOPVTPD-UWVGGRQHSA-N 0 3 198.335 2.116 20 30 AEEDHN C[C@H]1SCCN(CCCC#N)[C@@H]1C 124409932 351729761 /nfs/dbraw/zinc/72/97/61/351729761.db2.gz OGYXOOVYOPVTPD-NXEZZACHSA-N 0 3 198.335 2.116 20 30 AEEDHN CC[C@@H]1CC[C@H](C)N1CCC#N 124609209 351730093 /nfs/dbraw/zinc/73/00/93/351730093.db2.gz JNPOUJYEZMRNTI-VHSXEESVSA-N 0 3 166.268 2.163 20 30 AEEDHN CC[C@H]1CC[C@H](C)N1CCC#N 124609430 351730105 /nfs/dbraw/zinc/73/01/05/351730105.db2.gz JNPOUJYEZMRNTI-UWVGGRQHSA-N 0 3 166.268 2.163 20 30 AEEDHN C[C@H]1[C@@H](C)SCCN1CCCC#N 124410141 351730188 /nfs/dbraw/zinc/73/01/88/351730188.db2.gz OGYXOOVYOPVTPD-VHSXEESVSA-N 0 3 198.335 2.116 20 30 AEEDHN N#CCCN1CC[C@@H]2CCCC[C@@H]21 132764802 351736994 /nfs/dbraw/zinc/73/69/94/351736994.db2.gz SLPNEEQNTVRDKY-QWRGUYRKSA-N 0 3 178.279 2.165 20 30 AEEDHN CC1(C)CN(CCCC#N)CCS1 135071708 351738760 /nfs/dbraw/zinc/73/87/60/351738760.db2.gz KQLBTHMTWFILDT-UHFFFAOYSA-N 0 3 198.335 2.118 20 30 AEEDHN C[C@@H]1CCC[C@H]1NCC(C)(C)C#N 164667431 351765612 /nfs/dbraw/zinc/76/56/12/351765612.db2.gz WNKHYNVJWZMNDD-NXEZZACHSA-N 0 3 180.295 2.314 20 30 AEEDHN C[C@H]1CCC[C@@H]1NCC(C)(C)C#N 164667320 351765751 /nfs/dbraw/zinc/76/57/51/351765751.db2.gz WNKHYNVJWZMNDD-UWVGGRQHSA-N 0 3 180.295 2.314 20 30 AEEDHN CC(C)(C#N)CNC1CCSCC1 164670665 351765807 /nfs/dbraw/zinc/76/58/07/351765807.db2.gz MQVMYQAGMIUPBT-UHFFFAOYSA-N 0 3 198.335 2.021 20 30 AEEDHN C[C@H]1CCC[C@H]1NCC(C)(C)C#N 164667536 351765817 /nfs/dbraw/zinc/76/58/17/351765817.db2.gz WNKHYNVJWZMNDD-VHSXEESVSA-N 0 3 180.295 2.314 20 30 AEEDHN C[C@@H]1CCC[C@@H]1NCC(C)(C)C#N 164667206 351765840 /nfs/dbraw/zinc/76/58/40/351765840.db2.gz WNKHYNVJWZMNDD-ZJUUUORDSA-N 0 3 180.295 2.314 20 30 AEEDHN CC(C)(C#N)CNC1CCCC1 164670085 351765985 /nfs/dbraw/zinc/76/59/85/351765985.db2.gz PEHCNFHAKMIMDM-UHFFFAOYSA-N 0 3 166.268 2.068 20 30 AEEDHN CC1C[C@@H]2CC[C@H](C1)N2CCC#N 201016057 351781156 /nfs/dbraw/zinc/78/11/56/351781156.db2.gz YPVMBLFHMXFJLE-FGWVZKOKSA-N 0 3 178.279 2.163 20 30 AEEDHN N#CCCN1CCC[C@H]2CCC[C@@H]21 227167056 351802582 /nfs/dbraw/zinc/80/25/82/351802582.db2.gz PLQYFTVNEMCHLP-MNOVXSKESA-N 0 3 178.279 2.165 20 30 AEEDHN C[C@H]1C[C@@H](C)C[C@H](NCCC#N)C1 252210885 351837004 /nfs/dbraw/zinc/83/70/04/351837004.db2.gz YCERLNKEOBUULN-URLYPYJESA-N 0 3 180.295 2.314 20 30 AEEDHN C[C@H]1CCC[C@@H](C)[C@@H]1NCCC#N 252201420 351837107 /nfs/dbraw/zinc/83/71/07/351837107.db2.gz UDFWTWZGTXAMND-URLYPYJESA-N 0 3 180.295 2.314 20 30 AEEDHN N#CC1(CNC2CCCC2)CCC1 258757717 351866382 /nfs/dbraw/zinc/86/63/82/351866382.db2.gz XPGWOVOFQGZXJG-UHFFFAOYSA-N 0 3 178.279 2.212 20 30 AEEDHN CN(CC1(C#N)CC1)C1CCCC1 258939823 351868225 /nfs/dbraw/zinc/86/82/25/351868225.db2.gz POGKZVXMEPFVTM-UHFFFAOYSA-N 0 3 178.279 2.165 20 30 AEEDHN CN(CC1(C#N)CC1)C(C)(C)C 259015093 351869070 /nfs/dbraw/zinc/86/90/70/351869070.db2.gz XWDBQSXZQIFPDZ-UHFFFAOYSA-N 0 3 166.268 2.020 20 30 AEEDHN C=C(C)CN(C)[C@H]1CC[C@H](C#N)C1 306158026 351903178 /nfs/dbraw/zinc/90/31/78/351903178.db2.gz MSOWPTFTWNXPSP-QWRGUYRKSA-N 0 3 178.279 2.187 20 30 AEEDHN C=C(C)CN(C)[C@H]1CC[C@@H](C#N)C1 306158023 351903201 /nfs/dbraw/zinc/90/32/01/351903201.db2.gz MSOWPTFTWNXPSP-MNOVXSKESA-N 0 3 178.279 2.187 20 30 AEEDHN C=C(C)CN(C)[C@@H]1CC[C@@H](C#N)C1 306158022 351903347 /nfs/dbraw/zinc/90/33/47/351903347.db2.gz MSOWPTFTWNXPSP-GHMZBOCLSA-N 0 3 178.279 2.187 20 30 AEEDHN C=C(C)CN(C)[C@@H]1CC[C@H](C#N)C1 306158028 351903359 /nfs/dbraw/zinc/90/33/59/351903359.db2.gz MSOWPTFTWNXPSP-WDEREUQCSA-N 0 3 178.279 2.187 20 30 AEEDHN N#CCCN1C[C@H]2CCCC[C@H]2C1 306191981 351905987 /nfs/dbraw/zinc/90/59/87/351905987.db2.gz PVLIGPJLSOUCAU-PHIMTYICSA-N 0 3 178.279 2.022 20 30 AEEDHN C=CCN1CCC(F)(F)[C@H](C)C1 306285853 351915755 /nfs/dbraw/zinc/91/57/55/351915755.db2.gz KJOCHEGWTHPGME-MRVPVSSYSA-N 0 3 175.222 2.150 20 30 AEEDHN C=CCN1CCC(F)(F)[C@@H](C)C1 306285854 351915603 /nfs/dbraw/zinc/91/56/03/351915603.db2.gz KJOCHEGWTHPGME-QMMMGPOBSA-N 0 3 175.222 2.150 20 30 AEEDHN C[C@@H]1CCCC[C@H]1NCC1(C#N)CC1 306313972 351918981 /nfs/dbraw/zinc/91/89/81/351918981.db2.gz PESCCDHGATYIMW-GHMZBOCLSA-N 0 3 192.306 2.458 20 30 AEEDHN C[C@@H]1CCCC[C@@H]1NCC1(C#N)CC1 306313973 351918998 /nfs/dbraw/zinc/91/89/98/351918998.db2.gz PESCCDHGATYIMW-MNOVXSKESA-N 0 3 192.306 2.458 20 30 AEEDHN C[C@H]1CCCC[C@@H]1NCC1(C#N)CC1 306313974 351919028 /nfs/dbraw/zinc/91/90/28/351919028.db2.gz PESCCDHGATYIMW-QWRGUYRKSA-N 0 3 192.306 2.458 20 30 AEEDHN CC1(C)CN(CCC#N)[C@H]2CCC[C@H]21 306312689 351919041 /nfs/dbraw/zinc/91/90/41/351919041.db2.gz WBCDXASZVIPHOD-MNOVXSKESA-N 0 3 192.306 2.411 20 30 AEEDHN CC1(C)CN(CCC#N)[C@H]2CCC[C@@H]21 306312690 351919052 /nfs/dbraw/zinc/91/90/52/351919052.db2.gz WBCDXASZVIPHOD-QWRGUYRKSA-N 0 3 192.306 2.411 20 30 AEEDHN CC1(C)CN(CCC#N)[C@@H]2CCC[C@H]21 306312688 351919106 /nfs/dbraw/zinc/91/91/06/351919106.db2.gz WBCDXASZVIPHOD-GHMZBOCLSA-N 0 3 192.306 2.411 20 30 AEEDHN C[C@H]1CCCC[C@H]1NCC1(C#N)CC1 306313975 351919119 /nfs/dbraw/zinc/91/91/19/351919119.db2.gz PESCCDHGATYIMW-WDEREUQCSA-N 0 3 192.306 2.458 20 30 AEEDHN CC1(C)CN(CCC#N)[C@@H]2CCC[C@@H]21 306312691 351919160 /nfs/dbraw/zinc/91/91/60/351919160.db2.gz WBCDXASZVIPHOD-WDEREUQCSA-N 0 3 192.306 2.411 20 30 AEEDHN C[C@H]1CN(CCC#N)C(C)(C)C1 306336926 351920999 /nfs/dbraw/zinc/92/09/99/351920999.db2.gz HEZZVJKDMNSUQU-SECBINFHSA-N 0 3 166.268 2.020 20 30 AEEDHN C[C@@H]1CN(CCC#N)C(C)(C)C1 306336927 351921028 /nfs/dbraw/zinc/92/10/28/351921028.db2.gz HEZZVJKDMNSUQU-VIFPVBQESA-N 0 3 166.268 2.020 20 30 AEEDHN CC[C@H]1[C@@H](C)CCN1CCC#N 306369213 351923774 /nfs/dbraw/zinc/92/37/74/351923774.db2.gz IJGFELLKWBFPTQ-UWVGGRQHSA-N 0 3 166.268 2.020 20 30 AEEDHN CC[C@@H]1[C@@H](C)CCN1CCC#N 306369215 351923789 /nfs/dbraw/zinc/92/37/89/351923789.db2.gz IJGFELLKWBFPTQ-VHSXEESVSA-N 0 3 166.268 2.020 20 30 AEEDHN CC[C@H]1[C@H](C)CCN1CCC#N 306369217 351923896 /nfs/dbraw/zinc/92/38/96/351923896.db2.gz IJGFELLKWBFPTQ-ZJUUUORDSA-N 0 3 166.268 2.020 20 30 AEEDHN CC[C@@H]1[C@H](C)CCN1CCC#N 306369211 351923979 /nfs/dbraw/zinc/92/39/79/351923979.db2.gz IJGFELLKWBFPTQ-NXEZZACHSA-N 0 3 166.268 2.020 20 30 AEEDHN C=C(C)CN1C[C@H](C)OC[C@@H]1CC 306419715 351927468 /nfs/dbraw/zinc/92/74/68/351927468.db2.gz XTHOYSJRPZWWAW-QWRGUYRKSA-N 0 3 183.295 2.062 20 30 AEEDHN CC[C@@H]1CCCN1CC1(C#N)CC1 306419328 351927594 /nfs/dbraw/zinc/92/75/94/351927594.db2.gz XAKZQBZSSIDPFB-SNVBAGLBSA-N 0 3 178.279 2.165 20 30 AEEDHN CC[C@H]1CCCN1CC1(C#N)CC1 306419327 351927601 /nfs/dbraw/zinc/92/76/01/351927601.db2.gz XAKZQBZSSIDPFB-JTQLQIEISA-N 0 3 178.279 2.165 20 30 AEEDHN C[C@H]1CCN(CCC#N)C[C@H](C)C1 306419315 351927621 /nfs/dbraw/zinc/92/76/21/351927621.db2.gz WZMUEWJSQLTHOY-WDEREUQCSA-N 0 3 180.295 2.268 20 30 AEEDHN C=C(C)CN1C[C@H](C)OC[C@H]1CC 306419716 351927637 /nfs/dbraw/zinc/92/76/37/351927637.db2.gz XTHOYSJRPZWWAW-WDEREUQCSA-N 0 3 183.295 2.062 20 30 AEEDHN C[C@@H]1CCN(CCC#N)C[C@@H](C)C1 306419312 351927711 /nfs/dbraw/zinc/92/77/11/351927711.db2.gz WZMUEWJSQLTHOY-MNOVXSKESA-N 0 3 180.295 2.268 20 30 AEEDHN C=C(C)CN1C[C@@H](C)OC[C@@H]1CC 306419714 351927798 /nfs/dbraw/zinc/92/77/98/351927798.db2.gz XTHOYSJRPZWWAW-MNOVXSKESA-N 0 3 183.295 2.062 20 30 AEEDHN C[C@H]1C[C@@H](C)CCN(CCC#N)C1 306419314 351927808 /nfs/dbraw/zinc/92/78/08/351927808.db2.gz WZMUEWJSQLTHOY-QWRGUYRKSA-N 0 3 180.295 2.268 20 30 AEEDHN C[C@@H]1CCN(CCC#N)C[C@H](C)C1 306419311 351927825 /nfs/dbraw/zinc/92/78/25/351927825.db2.gz WZMUEWJSQLTHOY-GHMZBOCLSA-N 0 3 180.295 2.268 20 30 AEEDHN C=C(C)CCN1CC[C@@](C)(F)C1 306431012 351929103 /nfs/dbraw/zinc/92/91/03/351929103.db2.gz QRCKSSNRQZTRAN-SNVBAGLBSA-N 0 3 171.259 2.387 20 30 AEEDHN C=C(C)CN1CC(C)(C)OC[C@@H]1C 306502901 351939093 /nfs/dbraw/zinc/93/90/93/351939093.db2.gz HMQIVPSLDUITPP-JTQLQIEISA-N 0 3 183.295 2.062 20 30 AEEDHN C[C@@H]1CCSCCN1CCCC#N 306534945 351942070 /nfs/dbraw/zinc/94/20/70/351942070.db2.gz JFJCFMGFMRGOOA-SNVBAGLBSA-N 0 3 198.335 2.118 20 30 AEEDHN C[C@H]1CCSCCN1CCCC#N 306534944 351942224 /nfs/dbraw/zinc/94/22/24/351942224.db2.gz JFJCFMGFMRGOOA-JTQLQIEISA-N 0 3 198.335 2.118 20 30 AEEDHN C=C(C)CCN1CCOCC1(C)C 306540495 351942904 /nfs/dbraw/zinc/94/29/04/351942904.db2.gz RTHDZPONRBCJOB-UHFFFAOYSA-N 0 3 183.295 2.063 20 30 AEEDHN CC1(C)CCN(CC2(C#N)CC2)C1 306569973 351946766 /nfs/dbraw/zinc/94/67/66/351946766.db2.gz MGFFLBPXKFOEAP-UHFFFAOYSA-N 0 3 178.279 2.022 20 30 AEEDHN CC1(C)CCC[C@@H]1NCC1(C#N)CC1 306576976 351947520 /nfs/dbraw/zinc/94/75/20/351947520.db2.gz UPOMXBDNRDBEON-JTQLQIEISA-N 0 3 192.306 2.458 20 30 AEEDHN CC1(C)CCC[C@H]1NCC1(C#N)CC1 306576977 351947657 /nfs/dbraw/zinc/94/76/57/351947657.db2.gz UPOMXBDNRDBEON-SNVBAGLBSA-N 0 3 192.306 2.458 20 30 AEEDHN C=CCCN1CC(C)(C)OC[C@@H]1C 306598366 351949146 /nfs/dbraw/zinc/94/91/46/351949146.db2.gz XNXBIQPHSZBHPS-JTQLQIEISA-N 0 3 183.295 2.062 20 30 AEEDHN C=C(C)CCN1C[C@H](C)O[C@H](C)C1 306607444 351949732 /nfs/dbraw/zinc/94/97/32/351949732.db2.gz UFSWSXLMBOOROK-PHIMTYICSA-N 0 3 183.295 2.062 20 30 AEEDHN CC1(C)CC(N[C@H]2CCC[C@@H]2C#N)C1 306634830 351952242 /nfs/dbraw/zinc/95/22/42/351952242.db2.gz XEJWFVFPUKKDTB-KOLCDFICSA-N 0 3 192.306 2.457 20 30 AEEDHN CC1(C)CC(N[C@H]2CCC[C@H]2C#N)C1 306634832 351952289 /nfs/dbraw/zinc/95/22/89/351952289.db2.gz XEJWFVFPUKKDTB-ONGXEEELSA-N 0 3 192.306 2.457 20 30 AEEDHN CC1(C)CC(N[C@@H]2CCC[C@H]2C#N)C1 306634829 351952298 /nfs/dbraw/zinc/95/22/98/351952298.db2.gz XEJWFVFPUKKDTB-GXSJLCMTSA-N 0 3 192.306 2.457 20 30 AEEDHN CC1(C)CC(N[C@@H]2CCC[C@@H]2C#N)C1 306634831 351952461 /nfs/dbraw/zinc/95/24/61/351952461.db2.gz XEJWFVFPUKKDTB-MWLCHTKSSA-N 0 3 192.306 2.457 20 30 AEEDHN C=CCCN1CCOC(C)(C)[C@@H]1C 306675035 351955202 /nfs/dbraw/zinc/95/52/02/351955202.db2.gz RUZNDYYURYIGCU-JTQLQIEISA-N 0 3 183.295 2.062 20 30 AEEDHN C=CCCN1CCOC(C)(C)[C@H]1C 306675036 351955299 /nfs/dbraw/zinc/95/52/99/351955299.db2.gz RUZNDYYURYIGCU-SNVBAGLBSA-N 0 3 183.295 2.062 20 30 AEEDHN CC(C)(C#N)CNC1CC(C)(C)C1 306685253 351955307 /nfs/dbraw/zinc/95/53/07/351955307.db2.gz BXRHDHDNUTZITL-UHFFFAOYSA-N 0 3 180.295 2.314 20 30 AEEDHN CC#CCN(C)[C@@H]1C=CCCC1 306801303 351966439 /nfs/dbraw/zinc/96/64/39/351966439.db2.gz QWBGULLTBMGKKE-LLVKDONJSA-N 0 3 163.264 2.050 20 30 AEEDHN CC#CCN(C)[C@H]1C=CCCC1 306801304 351966583 /nfs/dbraw/zinc/96/65/83/351966583.db2.gz QWBGULLTBMGKKE-NSHDSACASA-N 0 3 163.264 2.050 20 30 AEEDHN N#C[C@@H]1CC[C@H](NCc2ccoc2)C1 306938341 351975884 /nfs/dbraw/zinc/97/58/84/351975884.db2.gz GKSHZNPDPOHPAF-KOLCDFICSA-N 0 3 190.246 2.061 20 30 AEEDHN N#C[C@@H]1CC[C@@H](NCc2ccoc2)C1 306938347 351975915 /nfs/dbraw/zinc/97/59/15/351975915.db2.gz GKSHZNPDPOHPAF-MWLCHTKSSA-N 0 3 190.246 2.061 20 30 AEEDHN N#C[C@H]1CC[C@@H](NCc2ccoc2)C1 306938339 351976007 /nfs/dbraw/zinc/97/60/07/351976007.db2.gz GKSHZNPDPOHPAF-GXSJLCMTSA-N 0 3 190.246 2.061 20 30 AEEDHN C[C@@H]1CCN(CCCC#N)CCS1 306962326 351977909 /nfs/dbraw/zinc/97/79/09/351977909.db2.gz KCKWAICHWFCDPQ-SNVBAGLBSA-N 0 3 198.335 2.118 20 30 AEEDHN C[C@H]1CCN(CCCC#N)CCS1 306962325 351977946 /nfs/dbraw/zinc/97/79/46/351977946.db2.gz KCKWAICHWFCDPQ-JTQLQIEISA-N 0 3 198.335 2.118 20 30 AEEDHN C[C@@H]1CCC[C@@H](C)N(CCC#N)C1 306975315 351978882 /nfs/dbraw/zinc/97/88/82/351978882.db2.gz ZGPNOKTUJAAGCC-GHMZBOCLSA-N 0 3 180.295 2.411 20 30 AEEDHN C[C@H]1CCC[C@H](C)N(CCC#N)C1 306975317 351979101 /nfs/dbraw/zinc/97/91/01/351979101.db2.gz ZGPNOKTUJAAGCC-QWRGUYRKSA-N 0 3 180.295 2.411 20 30 AEEDHN C[C@H]1CCC[C@@H](C)N(CCC#N)C1 306975318 351979194 /nfs/dbraw/zinc/97/91/94/351979194.db2.gz ZGPNOKTUJAAGCC-WDEREUQCSA-N 0 3 180.295 2.411 20 30 AEEDHN C[C@H]1CCC[C@@H](C)CN1CCC#N 306975316 351979248 /nfs/dbraw/zinc/97/92/48/351979248.db2.gz ZGPNOKTUJAAGCC-MNOVXSKESA-N 0 3 180.295 2.411 20 30 AEEDHN C[C@H]1CCC[C@@H]1NCC1(C#N)CC1 307156868 351990647 /nfs/dbraw/zinc/99/06/47/351990647.db2.gz XIZWTNVLGVNXQU-UWVGGRQHSA-N 0 3 178.279 2.068 20 30 AEEDHN C[C@@H]1CCC[C@H]1NCC1(C#N)CC1 307156866 351990737 /nfs/dbraw/zinc/99/07/37/351990737.db2.gz XIZWTNVLGVNXQU-NXEZZACHSA-N 0 3 178.279 2.068 20 30 AEEDHN C[C@H]1CCC[C@H]1NCC1(C#N)CC1 307156869 351991251 /nfs/dbraw/zinc/99/12/51/351991251.db2.gz XIZWTNVLGVNXQU-VHSXEESVSA-N 0 3 178.279 2.068 20 30 AEEDHN C[C@H](C#N)CN[C@H]1CCCC12CCC2 307168662 351991988 /nfs/dbraw/zinc/99/19/88/351991988.db2.gz VVYIILAGHJCVMD-MNOVXSKESA-N 0 3 192.306 2.458 20 30 AEEDHN C[C@@H](C#N)CN[C@H]1CCCC12CCC2 307168663 351992016 /nfs/dbraw/zinc/99/20/16/351992016.db2.gz VVYIILAGHJCVMD-QWRGUYRKSA-N 0 3 192.306 2.458 20 30 AEEDHN C[C@H](C#N)CN[C@@H]1CCCC12CCC2 307168661 351992077 /nfs/dbraw/zinc/99/20/77/351992077.db2.gz VVYIILAGHJCVMD-GHMZBOCLSA-N 0 3 192.306 2.458 20 30 AEEDHN C[C@@H](C#N)CN[C@@H]1CCCC12CCC2 307168664 351992071 /nfs/dbraw/zinc/99/20/71/351992071.db2.gz VVYIILAGHJCVMD-WDEREUQCSA-N 0 3 192.306 2.458 20 30 AEEDHN C=CCN1CC(C)(C)OC(C)(C)C1 307320103 352003299 /nfs/dbraw/zinc/00/32/99/352003299.db2.gz OMXTZQJSUPIQKA-UHFFFAOYSA-N 0 3 183.295 2.062 20 30 AEEDHN C[C@H]1CCCC[C@]1(C)NCCC#N 307364215 352007140 /nfs/dbraw/zinc/00/71/40/352007140.db2.gz KPUHYMTVXBIPAV-QWRGUYRKSA-N 0 3 180.295 2.458 20 30 AEEDHN C[C@H]1CCCC[C@@]1(C)NCCC#N 307364216 352007063 /nfs/dbraw/zinc/00/70/63/352007063.db2.gz KPUHYMTVXBIPAV-WDEREUQCSA-N 0 3 180.295 2.458 20 30 AEEDHN C[C@@H]1CCCC[C@]1(C)NCCC#N 307364214 352007192 /nfs/dbraw/zinc/00/71/92/352007192.db2.gz KPUHYMTVXBIPAV-MNOVXSKESA-N 0 3 180.295 2.458 20 30 AEEDHN C[C@@H]1CCCC[C@@]1(C)NCCC#N 307364213 352007218 /nfs/dbraw/zinc/00/72/18/352007218.db2.gz KPUHYMTVXBIPAV-GHMZBOCLSA-N 0 3 180.295 2.458 20 30 AEEDHN CC[C@@H]1C[C@@H](C)CN1CCC#N 307499343 352017313 /nfs/dbraw/zinc/01/73/13/352017313.db2.gz LJBPUCKKSNDVFA-NXEZZACHSA-N 0 3 166.268 2.020 20 30 AEEDHN CC[C@@H]1C[C@H](C)CN1CCC#N 307499345 352017516 /nfs/dbraw/zinc/01/75/16/352017516.db2.gz LJBPUCKKSNDVFA-VHSXEESVSA-N 0 3 166.268 2.020 20 30 AEEDHN CC[C@H]1C[C@H](C)CN1CCC#N 307499344 352017530 /nfs/dbraw/zinc/01/75/30/352017530.db2.gz LJBPUCKKSNDVFA-UWVGGRQHSA-N 0 3 166.268 2.020 20 30 AEEDHN CC[C@H]1C[C@@H](C)CN1CCC#N 307499346 352017585 /nfs/dbraw/zinc/01/75/85/352017585.db2.gz LJBPUCKKSNDVFA-ZJUUUORDSA-N 0 3 166.268 2.020 20 30 AEEDHN C=CCN1CCCc2occc2C1 307524568 352020229 /nfs/dbraw/zinc/02/02/29/352020229.db2.gz QQACVSUMGMKEJW-UHFFFAOYSA-N 0 3 177.247 2.214 20 30 AEEDHN N#CCCNC1CCC2(CC1)CC2 307630095 352027603 /nfs/dbraw/zinc/02/76/03/352027603.db2.gz YBPIFZJKVCIDBL-UHFFFAOYSA-N 0 3 178.279 2.212 20 30 AEEDHN C[C@H]1CC[C@@H](C)N1CC1(C#N)CC1 307679805 352031206 /nfs/dbraw/zinc/03/12/06/352031206.db2.gz 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307728855 352036076 /nfs/dbraw/zinc/03/60/76/352036076.db2.gz GPYJBURKZMPRMD-POSLAHMBSA-N 0 3 192.306 2.457 20 30 AEEDHN C[C@@H](C#N)CNC1CCC2(CC1)CC2 307725595 352036163 /nfs/dbraw/zinc/03/61/63/352036163.db2.gz BBEXBNSBPAUQCI-JTQLQIEISA-N 0 3 192.306 2.458 20 30 AEEDHN C[C@@H]1C[C@@H](C)N(CC2(C#N)CC2)C1 307747366 352037478 /nfs/dbraw/zinc/03/74/78/352037478.db2.gz YLIXYOSNZBLXFY-NXEZZACHSA-N 0 3 178.279 2.020 20 30 AEEDHN C[C@H]1C[C@@H](C)N(CC2(C#N)CC2)C1 307747368 352037559 /nfs/dbraw/zinc/03/75/59/352037559.db2.gz YLIXYOSNZBLXFY-VHSXEESVSA-N 0 3 178.279 2.020 20 30 AEEDHN C[C@H]1C[C@@H](C)CN1CC1(C#N)CC1 307747369 352037572 /nfs/dbraw/zinc/03/75/72/352037572.db2.gz YLIXYOSNZBLXFY-ZJUUUORDSA-N 0 3 178.279 2.020 20 30 AEEDHN C[C@H]1C[C@H](C)N(CC2(C#N)CC2)C1 307747367 352037618 /nfs/dbraw/zinc/03/76/18/352037618.db2.gz YLIXYOSNZBLXFY-UWVGGRQHSA-N 0 3 178.279 2.020 20 30 AEEDHN C=CCN(CC=C)CCCOCC 308311149 352048488 /nfs/dbraw/zinc/04/84/88/352048488.db2.gz RSYNKYHLLGXDAW-UHFFFAOYSA-N 0 3 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AEEDHN C=CCN1CC(C)(C)[C@H]1[C@@H]1CCCO1 334574417 352075781 /nfs/dbraw/zinc/07/57/81/352075781.db2.gz KQKDUQWQAUCZEP-WDEREUQCSA-N 0 3 195.306 2.062 20 30 AEEDHN C=CCN1CC(C)(C)[C@H]1[C@H]1CCCO1 334574410 352076009 /nfs/dbraw/zinc/07/60/09/352076009.db2.gz KQKDUQWQAUCZEP-GHMZBOCLSA-N 0 3 195.306 2.062 20 30 AEEDHN C=C(C)CN1CCO[C@@H]2CCCC[C@@H]21 334574431 352076016 /nfs/dbraw/zinc/07/60/16/352076016.db2.gz FQMPNPSTSKNBEI-NWDGAFQWSA-N 0 3 195.306 2.206 20 30 AEEDHN CC1=CC[C@@H](NC[C@H](C)C#N)CC1 334614089 352076330 /nfs/dbraw/zinc/07/63/30/352076330.db2.gz SOOATQLPKQZCHO-GHMZBOCLSA-N 0 3 178.279 2.234 20 30 AEEDHN CC1=CC[C@H](NC[C@@H](C)C#N)CC1 334614091 352076759 /nfs/dbraw/zinc/07/67/59/352076759.db2.gz SOOATQLPKQZCHO-QWRGUYRKSA-N 0 3 178.279 2.234 20 30 AEEDHN C[C@@H]1CCC[C@H]1NCC1(C#N)CCC1 334649211 352077334 /nfs/dbraw/zinc/07/73/34/352077334.db2.gz ZSVVROOUGVJQMR-GHMZBOCLSA-N 0 3 192.306 2.458 20 30 AEEDHN C[C@H]1CCC[C@@H]1NCC1(C#N)CCC1 334649213 352078012 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/nfs/dbraw/zinc/86/73/14/630867314.db2.gz KBSUCWOQDPWAFI-MRVPVSSYSA-N 0 3 179.288 2.168 20 30 AEEDHN C#C[C@@H](CC)NCc1ccc(F)cc1 229509757 630867441 /nfs/dbraw/zinc/86/74/41/630867441.db2.gz ZWUXEIJFMZGQNK-LBPRGKRZSA-N 0 3 191.249 2.327 20 30 AEEDHN C#C[C@H](C)NCc1ccc(C)s1 229525934 630867706 /nfs/dbraw/zinc/86/77/06/630867706.db2.gz KBSUCWOQDPWAFI-QMMMGPOBSA-N 0 3 179.288 2.168 20 30 AEEDHN C#C[C@H](CC)NCc1cccc(F)c1 229511164 630868896 /nfs/dbraw/zinc/86/88/96/630868896.db2.gz OGCZEJORBXIDTR-GFCCVEGCSA-N 0 3 191.249 2.327 20 30 AEEDHN CC(C)C(CNCCC#N)C(C)C 229555802 630871059 /nfs/dbraw/zinc/87/10/59/630871059.db2.gz BJJIHSUOFKQNNT-UHFFFAOYSA-N 0 3 182.311 2.418 20 30 AEEDHN C#CCCCCNCc1nccs1 229743821 630871550 /nfs/dbraw/zinc/87/15/50/630871550.db2.gz KKHOYSDXFUREML-UHFFFAOYSA-N 0 3 194.303 2.036 20 30 AEEDHN C#CCN1CCCc2ccccc2C1 62945075 630883092 /nfs/dbraw/zinc/88/30/92/630883092.db2.gz WZSURJPHCGJLTB-UHFFFAOYSA-N 0 3 185.270 2.068 20 30 AEEDHN C=C(Cl)CNC[C@@](C)(CC)OC 322730670 630903274 /nfs/dbraw/zinc/90/32/74/630903274.db2.gz VGAUWGSEKLZGKM-SECBINFHSA-N 0 3 191.702 2.144 20 30 AEEDHN CON=C(C)c1ccc(N(C)C)cc1 767491570 630913451 /nfs/dbraw/zinc/91/34/51/630913451.db2.gz NNRUDNBWMJXHJK-UHFFFAOYSA-N 0 3 192.262 2.123 20 30 AEEDHN CCON=Cc1ccc(N(C)C)cc1 767462364 630913569 /nfs/dbraw/zinc/91/35/69/630913569.db2.gz JAZGAMZKDDXDCB-UHFFFAOYSA-N 0 3 192.262 2.123 20 30 AEEDHN C#CCN1Cc2ccccc2C[C@H]1CC 767882580 630914339 /nfs/dbraw/zinc/91/43/39/630914339.db2.gz KCEZWTGMWJYXOU-CQSZACIVSA-N 0 3 199.297 2.457 20 30 AEEDHN C#CCN1Cc2ccccc2C[C@@H]1CC 767882575 630914301 /nfs/dbraw/zinc/91/43/01/630914301.db2.gz KCEZWTGMWJYXOU-AWEZNQCLSA-N 0 3 199.297 2.457 20 30 AEEDHN C#C[C@H](NCc1ccsc1)C(C)C 300853021 631025235 /nfs/dbraw/zinc/02/52/35/631025235.db2.gz FOAHJOPCWCGUKL-NSHDSACASA-N 0 3 193.315 2.496 20 30 AEEDHN C#C[C@@H](NCc1ccsc1)C(C)C 300853018 631026142 /nfs/dbraw/zinc/02/61/42/631026142.db2.gz FOAHJOPCWCGUKL-LLVKDONJSA-N 0 3 193.315 2.496 20 30 AEEDHN Cc1cc(CNC2CC2)ccc1C#N 159739686 524752964 /nfs/dbraw/zinc/75/29/64/524752964.db2.gz BUYSDSQHZGRVOV-UHFFFAOYSA-N 0 3 186.258 2.119 20 30 AEEDHN C=CCN[C@H](c1ccccn1)C1CC1 932375507 631130555 /nfs/dbraw/zinc/13/05/55/631130555.db2.gz SJOWZEAVFDMESG-LBPRGKRZSA-N 0 3 188.274 2.308 20 30 AEEDHN C#CCN(CC1(CC#N)CC1)C(C)C 932384419 631131117 /nfs/dbraw/zinc/13/11/17/631131117.db2.gz RZEILWMFEXPIRT-UHFFFAOYSA-N 0 3 190.290 2.024 20 30 AEEDHN C=CCN[C@@H](c1ccccn1)C1CC1 932375506 631131661 /nfs/dbraw/zinc/13/16/61/631131661.db2.gz SJOWZEAVFDMESG-GFCCVEGCSA-N 0 3 188.274 2.308 20 30 AEEDHN C#CCN(CCC(C)(C)C#N)C(C)C 932387682 631133885 /nfs/dbraw/zinc/13/38/85/631133885.db2.gz IOZIKZDBGHICFX-UHFFFAOYSA-N 0 3 192.306 2.270 20 30 AEEDHN CC#CCN1CCC(CSC)CC1 932587795 631135154 /nfs/dbraw/zinc/13/51/54/631135154.db2.gz SBYGUYHHPLTDIF-UHFFFAOYSA-N 0 3 197.347 2.085 20 30 AEEDHN C=CCCCN1CCn2cccc2C1 932529719 631136549 /nfs/dbraw/zinc/13/65/49/631136549.db2.gz YAKOAFCPDYHABJ-UHFFFAOYSA-N 0 3 190.290 2.270 20 30 AEEDHN C=C(Cl)CNC(C)(C)CSC 934661861 631149258 /nfs/dbraw/zinc/14/92/58/631149258.db2.gz DDJAGOJTVXDXTO-UHFFFAOYSA-N 0 3 193.743 2.470 20 30 AEEDHN C#C[C@@H](C)NCc1ccc(CC)cc1 166472396 1224198820 /nfs/dbraw/zinc/19/88/20/1224198820.db2.gz YPARPWUKIFZZRZ-LLVKDONJSA-N 0 3 187.286 2.360 20 30 AEEDHN C=C(Cl)CN1CCC[C@@H]1C 306281138 1224250820 /nfs/dbraw/zinc/25/08/20/1224250820.db2.gz VPAHZEBJCAAZJP-QMMMGPOBSA-N 0 3 159.660 2.223 20 30 AEEDHN N#C[C@@H]1CCCN(CC2CC=CC2)C1 606264359 1224347132 /nfs/dbraw/zinc/34/71/32/1224347132.db2.gz YZWUULMLCYAEJL-LBPRGKRZSA-N 0 3 190.290 2.188 20 30 AEEDHN N#C[C@H]1CCCN(CC2CC=CC2)C1 606264358 1224347539 /nfs/dbraw/zinc/34/75/39/1224347539.db2.gz YZWUULMLCYAEJL-GFCCVEGCSA-N 0 3 190.290 2.188 20 30 AEEDHN N#Cc1csc(CNC2CCC2)c1 86500300 526781952 /nfs/dbraw/zinc/78/19/52/526781952.db2.gz YNIVYQKFUOZTDW-UHFFFAOYSA-N 0 3 192.287 2.262 20 30 AEEDHN