smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(C(=O)c2ccccc2C[NH+]2CC=CC2)cc1 ZINC000002515880 368458548 /nfs/dbraw/zinc/45/85/48/368458548.db2.gz YZGTUPOJCGBAAI-UHFFFAOYSA-N 1 1 288.350 3.161 50 30 CGEAMO C=C(C)C[N@@H+](CC)CCC(=O)Nc1cccc(F)c1 ZINC000002760627 368476648 /nfs/dbraw/zinc/47/66/48/368476648.db2.gz HUMPFWXTWCQJCF-UHFFFAOYSA-N 1 1 264.344 3.052 50 30 CGEAMO Cc1ccc(C(=O)ONC(=[NH2+])c2ccccc2)c(Cl)c1 ZINC000013635663 368659918 /nfs/dbraw/zinc/65/99/18/368659918.db2.gz IKFKASUJAPXLKY-UHFFFAOYSA-N 1 1 288.734 3.126 50 30 CGEAMO NC(=[NH2+])Nc1nc(-c2cc(Cl)sc2Cl)cs1 ZINC000019880201 368776033 /nfs/dbraw/zinc/77/60/33/368776033.db2.gz XZVWQNJJRGGNEL-UHFFFAOYSA-N 1 1 293.204 3.083 50 30 CGEAMO CN(C)c1cccc([C@H]2CCC[N@@H+]2C[C@H](C#N)CCC#N)c1 ZINC000078947642 369957643 /nfs/dbraw/zinc/95/76/43/369957643.db2.gz BCQPAFRDZHJZTD-MAUKXSAKSA-N 1 1 296.418 3.333 50 30 CGEAMO CN(C)c1cccc([C@H]2CCC[N@H+]2C[C@H](C#N)CCC#N)c1 ZINC000078947642 369957646 /nfs/dbraw/zinc/95/76/46/369957646.db2.gz BCQPAFRDZHJZTD-MAUKXSAKSA-N 1 1 296.418 3.333 50 30 CGEAMO C=CC[N@@H+](Cc1ccc(C)s1)Cc1[nH]cnc1C ZINC000055307836 392096395 /nfs/dbraw/zinc/09/63/95/392096395.db2.gz JHRIQRGBOBYBBU-UHFFFAOYSA-N 1 1 261.394 3.276 50 30 CGEAMO C=CC[N@H+](Cc1ccc(C)s1)Cc1[nH]cnc1C ZINC000055307836 392096401 /nfs/dbraw/zinc/09/64/01/392096401.db2.gz JHRIQRGBOBYBBU-UHFFFAOYSA-N 1 1 261.394 3.276 50 30 CGEAMO Cn1cccc1[C@H]1CCC[N@H+]1Cc1ccc(C#N)cc1 ZINC000009112947 170363857 /nfs/dbraw/zinc/36/38/57/170363857.db2.gz PFYFVDYHIHKXKS-QGZVFWFLSA-N 1 1 265.360 3.234 50 30 CGEAMO O=C(C[N@@H+](CC1CCCCC1)C1CC1)Nc1nncs1 ZINC000048583868 416453353 /nfs/dbraw/zinc/45/33/53/416453353.db2.gz SQBJRNNQPMASRW-UHFFFAOYSA-N 1 1 294.424 3.171 50 30 CGEAMO C/C(=N/N1CC[NH+](Cc2ccccc2)CC1)c1ccccc1 ZINC000019901661 275401038 /nfs/dbraw/zinc/40/10/38/275401038.db2.gz YRPSRGOIFMXUQK-JZJYNLBNSA-N 1 1 293.414 3.228 50 30 CGEAMO CCC[C@@](C)(O)C#CC[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000055231537 276035523 /nfs/dbraw/zinc/03/55/23/276035523.db2.gz IUAFISYSOJMBMP-QZTJIDSGSA-N 1 1 286.419 3.163 50 30 biogenic CGEAMO CCC[C@@](C)(O)C#CC[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000055231537 276035524 /nfs/dbraw/zinc/03/55/24/276035524.db2.gz IUAFISYSOJMBMP-QZTJIDSGSA-N 1 1 286.419 3.163 50 30 biogenic CGEAMO C=C[C@@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc21 ZINC000004806203 574412384 /nfs/dbraw/zinc/41/23/84/574412384.db2.gz KMPWYEUPVWOPIM-CFGMGRTJSA-N 1 1 294.398 3.165 50 30 endogenous,in-man CGEAMO CN1c2ccccc2C(C)(C)/C1=C\C(=O)C[N@@H+](C)CC1CC1 ZINC000103532079 637978597 /nfs/dbraw/zinc/97/85/97/637978597.db2.gz FIBULKNVSIAHIV-WOJGMQOQSA-N 1 1 298.430 3.209 50 30 CGEAMO CC(C)[C@@H]1C=CC[N@H+]1Cc1ccc(C#CC(C)(C)O)s1 ZINC000820723306 800455109 /nfs/dbraw/zinc/45/51/09/800455109.db2.gz OCVWBKFRCINIHO-INIZCTEOSA-N 1 1 289.444 3.267 50 30 CGEAMO CCn1ccnc1[C@H]1CCC[N@@H+](Cc2ccccc2C#N)C1 ZINC000091594194 180201888 /nfs/dbraw/zinc/20/18/88/180201888.db2.gz MUFRAODROAGDAU-KRWDZBQOSA-N 1 1 294.402 3.154 50 30 CGEAMO Cc1ccc(C[NH+]2CCN(/N=C/c3ccccc3)CC2)cc1 ZINC000019899189 368776208 /nfs/dbraw/zinc/77/62/08/368776208.db2.gz IYLYIQZUZPGQNN-HMMYKYKNSA-N 1 1 293.414 3.147 50 30 CGEAMO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)CCCCC#N ZINC000057626662 369543150 /nfs/dbraw/zinc/54/31/50/369543150.db2.gz DRYCMYZKZJEYTP-LBPRGKRZSA-N 1 1 261.325 3.281 50 30 CGEAMO N#CCC[C@H](C#N)C[N@H+]1CCCC2(CCCCC2)C1 ZINC000071902825 369812833 /nfs/dbraw/zinc/81/28/33/369812833.db2.gz HLOOUQRUCANFAW-OAHLLOKOSA-N 1 1 259.397 3.476 50 30 CGEAMO NC(=O)C1CC[NH+](CC(=O)Nc2cccc(Cl)c2)CC1 ZINC000082108691 369999962 /nfs/dbraw/zinc/99/99/62/369999962.db2.gz UKGCNFSHMIXFMI-UHFFFAOYSA-N 1 1 295.770 3.175 50 30 CGEAMO C=CCC[C@@](C)(O)C#CC[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000252430816 377622401 /nfs/dbraw/zinc/62/24/01/377622401.db2.gz LUERPQAHIPSSOR-RBUKOAKNSA-N 1 1 298.430 3.329 50 30 CGEAMO C=CCC[C@@](C)(O)C#CC[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000252430816 377622404 /nfs/dbraw/zinc/62/24/04/377622404.db2.gz LUERPQAHIPSSOR-RBUKOAKNSA-N 1 1 298.430 3.329 50 30 CGEAMO C=C(C)C[N@H+](CC)Cc1coc2ccc(C)cc2c1=O ZINC000000216772 640919249 /nfs/dbraw/zinc/91/92/49/640919249.db2.gz CPGJBXCFLVWIAS-UHFFFAOYSA-N 1 1 271.360 3.499 50 30 CGEAMO CC(C)CC(N)=[NH+]OCc1cc(-c2ccccc2)on1 ZINC000067711884 345329995 /nfs/dbraw/zinc/32/99/95/345329995.db2.gz KHQIYVNCYWKFQQ-UHFFFAOYSA-N 1 1 273.336 3.177 50 30 CGEAMO C[C@H]1c2cc(F)ccc2CC[N@@H+]1CCCSCC#N ZINC000074990999 345489726 /nfs/dbraw/zinc/48/97/26/345489726.db2.gz BFVSMHOIAXVIAD-LBPRGKRZSA-N 1 1 278.396 3.392 50 30 CGEAMO C[C@@H]1C[C@@](O)(C#Cc2cccc3ccccc23)[C@@H](C)C[N@H+]1C ZINC000032218062 368929152 /nfs/dbraw/zinc/92/91/52/368929152.db2.gz UATGXLFLKRXZBK-YRNRMSPPSA-N 1 1 293.410 3.283 50 30 CGEAMO C=CCCC(=O)N[C@@H]1CC[N@@H+](Cc2ccccc2)[C@@H](C)C1 ZINC000079558308 369971587 /nfs/dbraw/zinc/97/15/87/369971587.db2.gz OLKHVIWAARTYGR-DOTOQJQBSA-N 1 1 286.419 3.122 50 30 CGEAMO CCC#CC[N@H+]1CCC[C@H](c2nccn2C(C)C)C1 ZINC000095367100 370178975 /nfs/dbraw/zinc/17/89/75/370178975.db2.gz NQABWYQBZQLTQZ-HNNXBMFYSA-N 1 1 259.397 3.057 50 30 CGEAMO Cc1ccsc1C=NN1CC[NH+](Cc2ccccc2)CC1 ZINC000244748768 376796753 /nfs/dbraw/zinc/79/67/53/376796753.db2.gz OOCGTGSMQPXZCW-UHFFFAOYSA-N 1 1 299.443 3.208 50 30 CGEAMO CC(C)C[C@H]1C[N@@H+](Cc2ccccc2C#N)CC[C@@]1(C)O ZINC000067871336 392161454 /nfs/dbraw/zinc/16/14/54/392161454.db2.gz LAQASOWRPLCABI-ZWKOTPCHSA-N 1 1 286.419 3.177 50 30 CGEAMO N#CCCC[N@H+](Cc1ccccc1)CC1CCOCC1 ZINC000071897273 392192940 /nfs/dbraw/zinc/19/29/40/392192940.db2.gz XDXKNXPJCAFZNG-UHFFFAOYSA-N 1 1 272.392 3.219 50 30 CGEAMO CC[N@H+]1CCC[C@@H](CNc2nc(C(C)C)ccc2C#N)C1 ZINC000670437029 543154717 /nfs/dbraw/zinc/15/47/17/543154717.db2.gz GSYLSDRUWSTXNY-AWEZNQCLSA-N 1 1 286.423 3.220 50 30 CGEAMO C=C(Cl)C[NH+]1CCC([C@@H](O)c2ccccc2)CC1 ZINC000045914103 397627226 /nfs/dbraw/zinc/62/72/26/397627226.db2.gz KHNKWHDYBHSKBO-HNNXBMFYSA-N 1 1 265.784 3.185 50 30 CGEAMO C=C(C)C[N@@H+](CC)Cc1nc(-c2ccsc2)no1 ZINC000040465794 174274845 /nfs/dbraw/zinc/27/48/45/174274845.db2.gz ZAGDKDRATFWDSW-UHFFFAOYSA-N 1 1 263.366 3.196 50 30 CGEAMO C=C(C)C[N@H+](CC)Cc1nc(-c2ccsc2)no1 ZINC000040465794 174274846 /nfs/dbraw/zinc/27/48/46/174274846.db2.gz ZAGDKDRATFWDSW-UHFFFAOYSA-N 1 1 263.366 3.196 50 30 CGEAMO N#CCC[C@@H](C#N)C[N@H+]1CC[C@H](c2ccc(F)cc2)C1 ZINC000084393562 416496681 /nfs/dbraw/zinc/49/66/81/416496681.db2.gz RTPQQKJXIDEDFK-ZFWWWQNUSA-N 1 1 271.339 3.059 50 30 CGEAMO N#CCC[C@@H](C#N)C[N@@H+]1CC[C@H](c2ccc(F)cc2)C1 ZINC000084393562 416496686 /nfs/dbraw/zinc/49/66/86/416496686.db2.gz RTPQQKJXIDEDFK-ZFWWWQNUSA-N 1 1 271.339 3.059 50 30 CGEAMO [NH2+]=C1NC(=Nc2ccccc2Cl)c2ccccc21 ZINC000005578404 260018722 /nfs/dbraw/zinc/01/87/22/260018722.db2.gz UBKCZTXKPXMOFI-UHFFFAOYSA-N 1 1 255.708 3.137 50 30 CGEAMO CC[N@@H+](CCC(=O)Nc1ccccc1C#N)Cc1ccco1 ZINC000057379319 369535708 /nfs/dbraw/zinc/53/57/08/369535708.db2.gz DONRNDXSDDVCHV-UHFFFAOYSA-N 1 1 297.358 3.002 50 30 CGEAMO C[C@H](c1cccnc1)[N@@H+](C)Cc1cccc(C#N)c1 ZINC000058305382 369563768 /nfs/dbraw/zinc/56/37/68/369563768.db2.gz RJAWWALQJBURIR-CYBMUJFWSA-N 1 1 251.333 3.146 50 30 CGEAMO C[C@@H]1CN(c2ccccc2)CC[N@H+]1Cc1ccc(C#N)cc1 ZINC000065388001 369671984 /nfs/dbraw/zinc/67/19/84/369671984.db2.gz HSOUYLSDKUODPY-MRXNPFEDSA-N 1 1 291.398 3.269 50 30 CGEAMO Cc1cc(C)n(C[C@H]2CCC[N@H+]2Cc2ccc(C#N)cc2)n1 ZINC000070003721 369776479 /nfs/dbraw/zinc/77/64/79/369776479.db2.gz NENFLKROVMZOJI-GOSISDBHSA-N 1 1 294.402 3.036 50 30 CGEAMO C[N@H+]1CCC(C(=O)Nc2ccccc2)=C1Nc1ccccc1 ZINC000101922045 370297368 /nfs/dbraw/zinc/29/73/68/370297368.db2.gz RUEOJKDVYVEKDD-CWFNNOHCSA-N 1 1 293.370 3.307 50 30 CGEAMO C=CCC[C@](C)(O)C#CC[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000252430815 377622045 /nfs/dbraw/zinc/62/20/45/377622045.db2.gz LUERPQAHIPSSOR-OALUTQOASA-N 1 1 298.430 3.329 50 30 CGEAMO C=CCC[C@](C)(O)C#CC[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000252430815 377622053 /nfs/dbraw/zinc/62/20/53/377622053.db2.gz LUERPQAHIPSSOR-OALUTQOASA-N 1 1 298.430 3.329 50 30 CGEAMO C=CCOC[C@H](O)C[N@@H+](Cc1cccc(C)c1)[C@H](C)CC ZINC000104972692 397650794 /nfs/dbraw/zinc/65/07/94/397650794.db2.gz IFWOUGAPZXKLJB-SJLPKXTDSA-N 1 1 291.435 3.159 50 30 CGEAMO CCn1cc(C[N@H+]2CCC[C@H]2c2ccccn2)cc1C#N ZINC000072152761 176327276 /nfs/dbraw/zinc/32/72/76/176327276.db2.gz YJZVSNDDXNBXTR-KRWDZBQOSA-N 1 1 280.375 3.112 50 30 CGEAMO N#CC1(c2ccccn2)CC[NH+](Cc2ccccc2F)CC1 ZINC000334877229 225344731 /nfs/dbraw/zinc/34/47/31/225344731.db2.gz GBYVBJYPCCKSNF-UHFFFAOYSA-N 1 1 295.361 3.278 50 30 CGEAMO Cc1nc2ccc(C(=O)NCC[N@@H+]3CC=C(C)CC3)cc2o1 ZINC000329005625 534648259 /nfs/dbraw/zinc/64/82/59/534648259.db2.gz MTBFWMLXEDFKBP-UHFFFAOYSA-N 1 1 299.374 3.093 50 30 CGEAMO COc1ccc(C[C@@H]2CCC[N@H+]2CCCC#N)cc1 ZINC000052133422 524142160 /nfs/dbraw/zinc/14/21/60/524142160.db2.gz KLYLFCCHKKBAJP-HNNXBMFYSA-N 1 1 258.365 3.006 50 30 CGEAMO N#Cc1ccc(C[N@@H+]2CC[C@@H](O)C[C@H]2c2ccccc2)cc1 ZINC000602220991 347941910 /nfs/dbraw/zinc/94/19/10/347941910.db2.gz MQMSYCHVJCZZLV-MOPGFXCFSA-N 1 1 292.382 3.256 50 30 CGEAMO Cc1cccc(N2CCC(/[NH+]=C/N3CCCCC3)=N2)c1 ZINC000000048140 368276870 /nfs/dbraw/zinc/27/68/70/368276870.db2.gz XRLIYYWLUUXNCB-GHRIWEEISA-N 1 1 270.380 3.033 50 30 CGEAMO C=CC[C@]1([NH2+]CCc2ccccc2)C[C@@H](C)[N@H+](C)C[C@@H]1C ZINC000002384438 368453488 /nfs/dbraw/zinc/45/34/88/368453488.db2.gz HOFFNRHAINUGIB-SCTDSRPQSA-N 1 1 286.463 3.494 50 30 CGEAMO C=CC[C@]1([NH2+]CCc2ccccc2)C[C@@H](C)N(C)C[C@@H]1C ZINC000002384438 368453497 /nfs/dbraw/zinc/45/34/97/368453497.db2.gz HOFFNRHAINUGIB-SCTDSRPQSA-N 1 1 286.463 3.494 50 30 CGEAMO NC(=[NH2+])Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC000022865015 368812355 /nfs/dbraw/zinc/81/23/55/368812355.db2.gz YNZSBXXTHWMIGI-UHFFFAOYSA-N 1 1 287.175 3.022 50 30 CGEAMO C=CCC[C@H](O)C[N@@H+](Cc1ccc(OC)cc1)CC(C)C ZINC000036095179 369007313 /nfs/dbraw/zinc/00/73/13/369007313.db2.gz YFYFDYBESJLUSU-KRWDZBQOSA-N 1 1 291.435 3.480 50 30 CGEAMO OC1(C#CC[N@@H+]2CCCC[C@@H]2c2cccnc2)CCCCC1 ZINC000057315454 369534852 /nfs/dbraw/zinc/53/48/52/369534852.db2.gz LAPSZKYJGURCAU-GOSISDBHSA-N 1 1 298.430 3.307 50 30 biogenic CGEAMO OC1(C#CC[N@H+]2CCCC[C@@H]2c2cccnc2)CCCCC1 ZINC000057315454 369534856 /nfs/dbraw/zinc/53/48/56/369534856.db2.gz LAPSZKYJGURCAU-GOSISDBHSA-N 1 1 298.430 3.307 50 30 biogenic CGEAMO CC#CC[N@@H+]1CC=C(c2cnn(Cc3ccccc3)c2)CC1 ZINC000065527143 369682916 /nfs/dbraw/zinc/68/29/16/369682916.db2.gz WBGCEVBHXMVBCD-UHFFFAOYSA-N 1 1 291.398 3.044 50 30 CGEAMO COc1ccccc1C[C@@H]1CCC[N@@H+]1C[C@H](C#N)CCC#N ZINC000079031448 369959893 /nfs/dbraw/zinc/95/98/93/369959893.db2.gz UUUOJHWMNGLGBZ-RDJZCZTQSA-N 1 1 297.402 3.146 50 30 CGEAMO COc1ccccc1C[C@@H]1CCC[N@H+]1C[C@H](C#N)CCC#N ZINC000079031448 369959896 /nfs/dbraw/zinc/95/98/96/369959896.db2.gz UUUOJHWMNGLGBZ-RDJZCZTQSA-N 1 1 297.402 3.146 50 30 CGEAMO C[C@@H]1CN(C)c2ccccc2C[N@H+]1CCC(C)(C)C#N ZINC000095446899 370195151 /nfs/dbraw/zinc/19/51/51/370195151.db2.gz DVIMNRBQMAEPKA-CQSZACIVSA-N 1 1 271.408 3.267 50 30 CGEAMO C=CC[N@@H+]1C[C@H](C)[C@H](OC(=O)c2ccccc2)C[C@@H]1C ZINC000102774946 370310618 /nfs/dbraw/zinc/31/06/18/370310618.db2.gz GCJXHLAUPMDQPQ-OFQRWUPVSA-N 1 1 273.376 3.128 50 30 CGEAMO C[C@@H]1CC[N@@H+](CCCOc2ccc(C#N)cc2)C[C@H]1C ZINC000103408274 370327756 /nfs/dbraw/zinc/32/77/56/370327756.db2.gz HWZLSEBEJBYUHX-HUUCEWRRSA-N 1 1 272.392 3.305 50 30 CGEAMO C=C(C)C[N@@H+](Cc1ccc(C(=O)NC2CC2)cc1)C1CC1 ZINC000045003474 397621748 /nfs/dbraw/zinc/62/17/48/397621748.db2.gz VVSQLYFQCOAWAH-UHFFFAOYSA-N 1 1 284.403 3.119 50 30 CGEAMO Cc1ccc2[nH]c([C@H]3CCC[N@@H+]([C@@H](C)CC#N)C3)nc2c1 ZINC000097032962 534507998 /nfs/dbraw/zinc/50/79/98/534507998.db2.gz HMFAPOWGFKHVKF-KBPBESRZSA-N 1 1 282.391 3.353 50 30 CGEAMO Cc1ccc2[nH]c([C@H]3CCC[N@H+]([C@@H](C)CC#N)C3)nc2c1 ZINC000097032962 534508006 /nfs/dbraw/zinc/50/80/06/534508006.db2.gz HMFAPOWGFKHVKF-KBPBESRZSA-N 1 1 282.391 3.353 50 30 CGEAMO Cc1cc(C#N)c(N2CCC[N@H+](C3CCCC3)CC2)nc1C ZINC001529152713 938071201 /nfs/dbraw/zinc/07/12/01/938071201.db2.gz VYZMKNXRIXRKHF-UHFFFAOYSA-N 1 1 298.434 3.025 50 30 CGEAMO C[C@H](c1ccncc1)[N@H+](C)Cc1ccc(C#N)cc1F ZINC000095977278 185051499 /nfs/dbraw/zinc/05/14/99/185051499.db2.gz MGVCSQUTBDEOOY-GFCCVEGCSA-N 1 1 269.323 3.285 50 30 CGEAMO C[C@H](c1ccncc1)[N@@H+](C)Cc1ccc(C#N)cc1F ZINC000095977278 185051501 /nfs/dbraw/zinc/05/15/01/185051501.db2.gz MGVCSQUTBDEOOY-GFCCVEGCSA-N 1 1 269.323 3.285 50 30 CGEAMO CN(c1ccccc1)C1CC[NH+](C[C@@H](C#N)CCC#N)CC1 ZINC000096455313 530035701 /nfs/dbraw/zinc/03/57/01/530035701.db2.gz AHAJTAJYOFZMTC-MRXNPFEDSA-N 1 1 296.418 3.031 50 30 CGEAMO C[C@@H]1c2cc(F)ccc2CC[N@@H+]1CCCSCC#N ZINC000074990998 345489966 /nfs/dbraw/zinc/48/99/66/345489966.db2.gz BFVSMHOIAXVIAD-GFCCVEGCSA-N 1 1 278.396 3.392 50 30 CGEAMO C=CCC[C@H](O)C[N@@H+]1CCC[C@@H]1c1nc2ccccc2n1C ZINC000108323963 186211305 /nfs/dbraw/zinc/21/13/05/186211305.db2.gz BIQWFHOJLHJSAJ-WMLDXEAASA-N 1 1 299.418 3.037 50 30 CGEAMO C=CC[C@]1([NH2+]CCc2ccccc2)C[C@H](C)N(C)C[C@H]1C ZINC000033936052 368971088 /nfs/dbraw/zinc/97/10/88/368971088.db2.gz HOFFNRHAINUGIB-AOIWGVFYSA-N 1 1 286.463 3.494 50 30 CGEAMO CC(C)(O)CCc1ccc(C[N@@H+]2CCC[C@H](C#N)C2)cc1 ZINC000072410029 369817499 /nfs/dbraw/zinc/81/74/99/369817499.db2.gz JICCCJHZQYINFZ-QGZVFWFLSA-N 1 1 286.419 3.126 50 30 CGEAMO CC(C)(O)CCc1ccc(C[N@H+]2CCC[C@H](C#N)C2)cc1 ZINC000072410029 369817504 /nfs/dbraw/zinc/81/75/04/369817504.db2.gz JICCCJHZQYINFZ-QGZVFWFLSA-N 1 1 286.419 3.126 50 30 CGEAMO N#CCC[C@H](C#N)C[N@@H+]1CCC[C@H]1c1cccs1 ZINC000247715420 377235228 /nfs/dbraw/zinc/23/52/28/377235228.db2.gz NDHIGKMYUIEXBW-OLZOCXBDSA-N 1 1 259.378 3.329 50 30 CGEAMO N#CCC[C@H](C#N)C[N@H+]1CCC[C@H]1c1cccs1 ZINC000247715420 377235235 /nfs/dbraw/zinc/23/52/35/377235235.db2.gz NDHIGKMYUIEXBW-OLZOCXBDSA-N 1 1 259.378 3.329 50 30 CGEAMO C=CC[N@@H+](Cc1ccc(O)c(C)c1)Cc1ccccn1 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C=CC[N@@H+](Cc1cnc(-c2ccco2)nc1)C(C)C ZINC000067805167 369730228 /nfs/dbraw/zinc/73/02/28/369730228.db2.gz HYGAASJNSBDTSC-UHFFFAOYSA-N 1 1 257.337 3.133 50 30 CGEAMO C[N@@H+](Cc1ccc(C#N)cc1)[C@@H](CCO)c1ccccc1 ZINC000075899171 369920884 /nfs/dbraw/zinc/92/08/84/369920884.db2.gz GYNDDSCMAIJKEU-SFHVURJKSA-N 1 1 280.371 3.114 50 30 CGEAMO CC[C@@H]1CC[N@H+]1CC(=O)NCCC1=CCCCC1 ZINC000328596299 374369074 /nfs/dbraw/zinc/36/90/74/374369074.db2.gz DMUZJVLGFLTPED-CQSZACIVSA-N 1 1 250.386 3.318 50 30 CGEAMO N#C[C@@H]1CCC[N@@H+](Cc2ccc3cc(O)ccc3c2)C1 ZINC000216150095 376158596 /nfs/dbraw/zinc/15/85/96/376158596.db2.gz XRVSBOWWJPZQAI-AWEZNQCLSA-N 1 1 266.344 3.281 50 30 CGEAMO N#C[C@@H]1CCC[N@H+](Cc2ccc3cc(O)ccc3c2)C1 ZINC000216150095 376158599 /nfs/dbraw/zinc/15/85/99/376158599.db2.gz XRVSBOWWJPZQAI-AWEZNQCLSA-N 1 1 266.344 3.281 50 30 CGEAMO C=CCC[C@@H](O)C[N@H+](Cc1ccc(C)o1)CC1CC1 ZINC000036098021 391975681 /nfs/dbraw/zinc/97/56/81/391975681.db2.gz NGYWVLSGNNNCHM-OAHLLOKOSA-N 1 1 263.381 3.127 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258.365 3.335 50 30 CGEAMO C=C(C)[C@@H]1CC=C(C[N@H+]2CCc3nocc3C2)CC1 ZINC000670458602 543156545 /nfs/dbraw/zinc/15/65/45/543156545.db2.gz VBTTWTSAYHUXOG-CQSZACIVSA-N 1 1 258.365 3.335 50 30 CGEAMO CC[C@H]1CCCC[N@H+]1CC(=O)N(CCC#N)c1ccccc1 ZINC000058874230 288195838 /nfs/dbraw/zinc/19/58/38/288195838.db2.gz HRAXSKGAAYNHDO-INIZCTEOSA-N 1 1 299.418 3.198 50 30 CGEAMO CCCOc1ccc(C=NNc2cc[nH+]cc2)cc1OC ZINC000006391206 520322601 /nfs/dbraw/zinc/32/26/01/520322601.db2.gz KMPDXZMIBRMTOT-LDADJPATSA-N 1 1 285.347 3.325 50 30 CGEAMO C=C[C@@H]1C[N@@H+]2CC[C@H]1C[C@@H](O)[C@@H]2c1ccnc2ccccc21 ZINC000257355072 567931120 /nfs/dbraw/zinc/93/11/20/567931120.db2.gz KZAMUBNBIUGDCN-CFGMGRTJSA-N 1 1 294.398 3.165 50 30 CGEAMO C=CCCC(=O)N[C@H]1CCC[N@@H+](CC2CCCCC2)C1 ZINC000012706726 640937195 /nfs/dbraw/zinc/93/71/95/640937195.db2.gz SQAXJNDAQBEJQZ-INIZCTEOSA-N 1 1 278.440 3.114 50 30 CGEAMO N#Cc1ccc(F)c(C[N@@H+]2CCc3ccccc3C2)c1 ZINC000019804704 283151275 /nfs/dbraw/zinc/15/12/75/283151275.db2.gz 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C=CC[N@H+](Cc1ccsc1)Cc1c(C)n[nH]c1C ZINC000952961064 800688259 /nfs/dbraw/zinc/68/82/59/800688259.db2.gz FVGZJEGNPCIEKI-UHFFFAOYSA-N 1 1 261.394 3.276 50 30 CGEAMO C=CC[N@@H+](Cc1ccsc1)Cc1c(C)n[nH]c1C ZINC000952961064 800688261 /nfs/dbraw/zinc/68/82/61/800688261.db2.gz FVGZJEGNPCIEKI-UHFFFAOYSA-N 1 1 261.394 3.276 50 30 CGEAMO C[C@]1(C#N)CCC[N@@H+](Cc2cccc3cc[nH]c32)C1 ZINC000612407059 348517611 /nfs/dbraw/zinc/51/76/11/348517611.db2.gz YKRWBMTWGJEYIF-MRXNPFEDSA-N 1 1 253.349 3.294 50 30 CGEAMO C#Cc1ccc(C[N@H+](C)[C@H](C)Cc2cc(C)ccn2)cc1 ZINC000055054579 369509541 /nfs/dbraw/zinc/50/95/41/369509541.db2.gz XHLYEZZQZIIKOU-MRXNPFEDSA-N 1 1 278.399 3.434 50 30 CGEAMO Cc1cnn(C[C@@H]2CCCC[N@H+]2Cc2cccc(C#N)c2)c1 ZINC000069663389 369766968 /nfs/dbraw/zinc/76/69/68/369766968.db2.gz UPPNKYBLHJBFMJ-SFHVURJKSA-N 1 1 294.402 3.118 50 30 CGEAMO C=CCN(Cc1[nH]c(CC)[nH+]c1C)Cc1ccccc1OC ZINC000055060728 392095062 /nfs/dbraw/zinc/09/50/62/392095062.db2.gz GYOUCLYBJXLQCB-UHFFFAOYSA-N 1 1 299.418 3.477 50 30 CGEAMO C=CCn1cc(C[N@H+]2CC[C@H]2c2cccc(OC)c2)c(C)n1 ZINC000055037213 392095517 /nfs/dbraw/zinc/09/55/17/392095517.db2.gz KHMWQGUTZTYYHP-SFHVURJKSA-N 1 1 297.402 3.333 50 30 CGEAMO C=CCn1cc(C[N@@H+]2CC[C@H]2c2cccc(OC)c2)c(C)n1 ZINC000055037213 392095523 /nfs/dbraw/zinc/09/55/23/392095523.db2.gz KHMWQGUTZTYYHP-SFHVURJKSA-N 1 1 297.402 3.333 50 30 CGEAMO C=CC[N@@H+](Cc1cc(C)n[nH]1)Cc1ccccc1C ZINC000055119461 392096858 /nfs/dbraw/zinc/09/68/58/392096858.db2.gz RXPRSMQOBAWFGJ-UHFFFAOYSA-N 1 1 255.365 3.215 50 30 CGEAMO C=CC[N@H+](Cc1cc(C)n[nH]1)Cc1ccccc1C ZINC000055119461 392096869 /nfs/dbraw/zinc/09/68/69/392096869.db2.gz RXPRSMQOBAWFGJ-UHFFFAOYSA-N 1 1 255.365 3.215 50 30 CGEAMO CCn1cc(C[N@H+]2CC[C@H](Oc3ccccc3)C2)cc1C#N ZINC000670441085 543154367 /nfs/dbraw/zinc/15/43/67/543154367.db2.gz MYBZMNCSSDZORC-SFHVURJKSA-N 1 1 295.386 3.033 50 30 CGEAMO N#Cc1cccc(C[N@@H+]2CCC[C@H](C(F)(F)F)C2)c1 ZINC000040460426 174269842 /nfs/dbraw/zinc/26/98/42/174269842.db2.gz WVLVYQZNLHIBFQ-ZDUSSCGKSA-N 1 1 268.282 3.333 50 30 CGEAMO N#Cc1cccc(C[N@@H+]2CCC[C@@H](C(F)(F)F)C2)c1 ZINC000040460427 174269929 /nfs/dbraw/zinc/26/99/29/174269929.db2.gz WVLVYQZNLHIBFQ-CYBMUJFWSA-N 1 1 268.282 3.333 50 30 CGEAMO Cc1nn(C)c(C)c1[C@H]1CCC[N@H+]1Cc1ccc(C#N)cc1 ZINC000071876652 176285794 /nfs/dbraw/zinc/28/57/94/176285794.db2.gz PFKMGBXUSGFUJY-QGZVFWFLSA-N 1 1 294.402 3.246 50 30 CGEAMO CC(C)[C@H]1C=CC[N@H+]1Cc1ccc(C#CC(C)(C)O)s1 ZINC000820723307 800455134 /nfs/dbraw/zinc/45/51/34/800455134.db2.gz OCVWBKFRCINIHO-MRXNPFEDSA-N 1 1 289.444 3.267 50 30 CGEAMO C=CC[C@@H]1C=CC[C@@H](CC=C)[N@H+]1Cc1noc(C)n1 ZINC001529199025 938071633 /nfs/dbraw/zinc/07/16/33/938071633.db2.gz TWCQPGGZNHCGBN-ZIAGYGMSSA-N 1 1 259.353 3.029 50 30 CGEAMO C=CC[C@@H]1C=CC[C@@H](CC=C)[N@@H+]1Cc1noc(C)n1 ZINC001529199025 938071634 /nfs/dbraw/zinc/07/16/34/938071634.db2.gz TWCQPGGZNHCGBN-ZIAGYGMSSA-N 1 1 259.353 3.029 50 30 CGEAMO C=C(C)C[N@H+](CC)Cc1ccc(OC)c(OC)c1OC ZINC000016662815 368719967 /nfs/dbraw/zinc/71/99/67/368719967.db2.gz GUFHWOZXNBMBCX-UHFFFAOYSA-N 1 1 279.380 3.110 50 30 CGEAMO N#Cc1cccc(C[N@H+]2CCC[C@H]2c2ccc[nH]2)c1 ZINC000044966201 369271756 /nfs/dbraw/zinc/27/17/56/369271756.db2.gz PGWUUCBDZYGBRL-INIZCTEOSA-N 1 1 251.333 3.223 50 30 CGEAMO C#Cc1ccc(C[N@H+](C)[C@@H](C)Cc2cc(C)ccn2)cc1 ZINC000055054582 369508840 /nfs/dbraw/zinc/50/88/40/369508840.db2.gz XHLYEZZQZIIKOU-INIZCTEOSA-N 1 1 278.399 3.434 50 30 CGEAMO CCC(O)(C#CC[N@@H+]1CCCC[C@@H]1c1cccnc1)CC ZINC000055243854 369513241 /nfs/dbraw/zinc/51/32/41/369513241.db2.gz PPSRHNPMNUEENB-QGZVFWFLSA-N 1 1 286.419 3.163 50 30 biogenic CGEAMO CCC(O)(C#CC[N@H+]1CCCC[C@@H]1c1cccnc1)CC ZINC000055243854 369513245 /nfs/dbraw/zinc/51/32/45/369513245.db2.gz PPSRHNPMNUEENB-QGZVFWFLSA-N 1 1 286.419 3.163 50 30 biogenic CGEAMO ON=C1C[C@H]2CCC[C@@H](C1)[N@@H+]2Cc1cccs1 ZINC000063598821 369647712 /nfs/dbraw/zinc/64/77/12/369647712.db2.gz OBRHJDZLTXFFOD-TXEJJXNPSA-N 1 1 250.367 3.095 50 30 CGEAMO CCC[N@@H+](CC)C[C@@H](C)NC(=O)CN(C)c1ccccc1 ZINC000328594180 374368304 /nfs/dbraw/zinc/36/83/04/374368304.db2.gz XBUZYVYLCXQIKH-OAHLLOKOSA-N 1 1 291.439 3.200 50 30 CGEAMO C=CC(=O)N[C@@H]1CC[N@H+](C2CC2)[C@@H]1c1ccc(F)c(F)c1 ZINC000328600305 374369122 /nfs/dbraw/zinc/36/91/22/374369122.db2.gz WQOLARILRHZTBA-GDBMZVCRSA-N 1 1 292.329 3.385 50 30 CGEAMO C=CC(=O)N[C@@H]1CC[N@@H+](C2CC2)[C@@H]1c1ccc(F)c(F)c1 ZINC000328600305 374369129 /nfs/dbraw/zinc/36/91/29/374369129.db2.gz WQOLARILRHZTBA-GDBMZVCRSA-N 1 1 292.329 3.385 50 30 CGEAMO C=CCn1cc(C[NH2+][C@@H](C)c2nc3ccccc3[nH]2)c(C)n1 ZINC000055327674 392096531 /nfs/dbraw/zinc/09/65/31/392096531.db2.gz RQVGMEQKLFRRBV-ZDUSSCGKSA-N 1 1 295.390 3.105 50 30 CGEAMO C[C@@H](C(=O)Nc1cccc(C#N)c1)[N@H+](C)Cc1ccccc1 ZINC000007380663 170281202 /nfs/dbraw/zinc/28/12/02/170281202.db2.gz XBLOZOMQWBPUFD-AWEZNQCLSA-N 1 1 293.370 3.017 50 30 CGEAMO C[C@@H](C(=O)Nc1cccc(C#N)c1)[N@@H+](C)Cc1ccccc1 ZINC000007380663 170281204 /nfs/dbraw/zinc/28/12/04/170281204.db2.gz XBLOZOMQWBPUFD-AWEZNQCLSA-N 1 1 293.370 3.017 50 30 CGEAMO Cn1cccc1[C@@H]1CCC[N@@H+]1Cc1cc(C#N)ccc1F ZINC000040040819 174184540 /nfs/dbraw/zinc/18/45/40/174184540.db2.gz QDJOWASGRWWEKV-KRWDZBQOSA-N 1 1 283.350 3.373 50 30 CGEAMO Cn1cccc1[C@@H]1CCC[N@H+]1Cc1cc(C#N)ccc1F ZINC000040040819 174184542 /nfs/dbraw/zinc/18/45/42/174184542.db2.gz QDJOWASGRWWEKV-KRWDZBQOSA-N 1 1 283.350 3.373 50 30 CGEAMO C=C(C)C[N@@H+](CC)C[C@@H](O)c1ccc(Cl)cc1 ZINC000040050362 174185193 /nfs/dbraw/zinc/18/51/93/174185193.db2.gz NIHNHQKQMBVIAK-CQSZACIVSA-N 1 1 253.773 3.271 50 30 CGEAMO C=C(C)C[N@@H+](CC)C[C@H](O)COc1c(C)ccc(C)c1C ZINC000071797362 176265008 /nfs/dbraw/zinc/26/50/08/176265008.db2.gz KQBUIIIIIMSRCK-KRWDZBQOSA-N 1 1 291.435 3.250 50 30 CGEAMO C=C(C)C[N@@H+](CC)C[C@@H](O)COc1c(C)ccc(C)c1C ZINC000071797363 176265144 /nfs/dbraw/zinc/26/51/44/176265144.db2.gz KQBUIIIIIMSRCK-QGZVFWFLSA-N 1 1 291.435 3.250 50 30 CGEAMO C[C@H](c1ccc(C#N)cc1)[N@H+]1CCC[C@H](c2cc[nH]n2)C1 ZINC000072287940 176360312 /nfs/dbraw/zinc/36/03/12/176360312.db2.gz QTQUOGAHRNMEIH-CJNGLKHVSA-N 1 1 280.375 3.222 50 30 CGEAMO C[C@H](c1ccc(C#N)cc1)[N@@H+]1CCC[C@H](c2ccn[nH]2)C1 ZINC000072287940 176360313 /nfs/dbraw/zinc/36/03/13/176360313.db2.gz QTQUOGAHRNMEIH-CJNGLKHVSA-N 1 1 280.375 3.222 50 30 CGEAMO C[C@H](c1ccc(C#N)cc1)[N@H+]1CCC[C@H](c2ccn[nH]2)C1 ZINC000072287940 176360315 /nfs/dbraw/zinc/36/03/15/176360315.db2.gz QTQUOGAHRNMEIH-CJNGLKHVSA-N 1 1 280.375 3.222 50 30 CGEAMO C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc21 ZINC000003881680 571684180 /nfs/dbraw/zinc/68/41/80/571684180.db2.gz KMPWYEUPVWOPIM-QAMTZSDWSA-N 1 1 294.398 3.165 50 30 endogenous,in-man CGEAMO C=CCOc1ccc(Cl)cc1C[N@@H+]1CCC[C@H](O)CC1 ZINC000820494545 800454524 /nfs/dbraw/zinc/45/45/24/800454524.db2.gz NDXNPJNFKNIFJJ-HNNXBMFYSA-N 1 1 295.810 3.252 50 30 CGEAMO C=CC[N@@H+](CCCn1ccnc1)Cc1ccsc1 ZINC001506404273 937989621 /nfs/dbraw/zinc/98/96/21/937989621.db2.gz GSSZEJMSJLBPIY-UHFFFAOYSA-N 1 1 261.394 3.023 50 30 CGEAMO CC1=C2CC[N@@H+](Cc3ccccc3)C[C@@H]2CCC1=O ZINC000038340152 344955362 /nfs/dbraw/zinc/95/53/62/344955362.db2.gz RSYVNHWRVIQHLV-HNNXBMFYSA-N 1 1 255.361 3.188 50 30 CGEAMO C=CCOC[C@H](O)C[N@@H+](Cc1cccc(C)c1)[C@@H](C)CC ZINC000169678438 346192906 /nfs/dbraw/zinc/19/29/06/346192906.db2.gz IFWOUGAPZXKLJB-FUHWJXTLSA-N 1 1 291.435 3.159 50 30 CGEAMO C=CC[C@]1([NH2+]CCc2ccccc2)C[C@@H](C)N(C)C[C@H]1C ZINC000033936051 368971130 /nfs/dbraw/zinc/97/11/30/368971130.db2.gz HOFFNRHAINUGIB-LMMKCTJWSA-N 1 1 286.463 3.494 50 30 CGEAMO COCC[N@@H+](Cc1ccccc1)Cc1ccc(C#N)cc1 ZINC000042977185 369239071 /nfs/dbraw/zinc/23/90/71/369239071.db2.gz JNQWQSLSUOEGDM-UHFFFAOYSA-N 1 1 280.371 3.207 50 30 CGEAMO CCOc1cc(C[N@@H+](C)CCCC#N)ccc1OC(F)F ZINC000045944076 369287369 /nfs/dbraw/zinc/28/73/69/369287369.db2.gz ORTOOCKUDVOCQM-UHFFFAOYSA-N 1 1 298.333 3.422 50 30 CGEAMO Cc1csc([C@H](C)[NH2+]Cc2ccc(F)c(C#N)c2)n1 ZINC000097112117 370227682 /nfs/dbraw/zinc/22/76/82/370227682.db2.gz OATCLKWNUGWJKQ-JTQLQIEISA-N 1 1 275.352 3.313 50 30 CGEAMO Cc1[nH]c2ccccc2c1CCNC(=O)[C@@H]1C[N@H+](C)C[C@H]1C ZINC000328594817 374369167 /nfs/dbraw/zinc/36/91/67/374369167.db2.gz CCNOAHKPOREEHA-MLGOLLRUSA-N 1 1 299.418 3.173 50 30 CGEAMO NC(=S)/C(Nc1ccccc1)=[NH+]/c1ccccc1 ZINC000017185245 391935039 /nfs/dbraw/zinc/93/50/39/391935039.db2.gz IOMMROKZPSGSBV-UHFFFAOYSA-N 1 1 255.346 3.115 50 30 CGEAMO N#Cc1ccccc1NC(=O)C[N@H+]1CC[C@@H]2CCCC[C@@H]2C1 ZINC000006587999 170216749 /nfs/dbraw/zinc/21/67/49/170216749.db2.gz HIAUFHSJARSAHS-GOEBONIOSA-N 1 1 297.402 3.009 50 30 CGEAMO CC[C@@H]([NH2+]Cc1scnc1C)c1cccc(C#N)c1O ZINC000863984488 629721856 /nfs/dbraw/zinc/72/18/56/629721856.db2.gz VRRKGPAIJFOMIP-CYBMUJFWSA-N 1 1 287.388 3.270 50 30 CGEAMO C=CC[N@H+](Cc1ccccc1OC)C[C@@H]1CCCOC1 ZINC001529126619 938071173 /nfs/dbraw/zinc/07/11/73/938071173.db2.gz KDRRAMQADJVWDA-HNNXBMFYSA-N 1 1 275.392 3.110 50 30 CGEAMO C=CCC[C@@H](O)C[N@@H+]1CCC[C@@H]1c1nc2ccccc2n1C ZINC000095966280 185045188 /nfs/dbraw/zinc/04/51/88/185045188.db2.gz BIQWFHOJLHJSAJ-RHSMWYFYSA-N 1 1 299.418 3.037 50 30 CGEAMO C=CCC[C@H](O)C[N@H+]1CCC[C@H](n2cnc3ccccc32)C1 ZINC000095966202 185045200 /nfs/dbraw/zinc/04/52/00/185045200.db2.gz SBBYKYMUZVXOCF-HOTGVXAUSA-N 1 1 299.418 3.000 50 30 CGEAMO NC(=[NH2+])Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 ZINC000022171333 283397592 /nfs/dbraw/zinc/39/75/92/283397592.db2.gz DWFQFNLFBHTXJN-UHFFFAOYSA-N 1 1 294.383 3.382 50 30 CGEAMO C=C(C)CN(CC)C(=O)C[N@H+](C)Cc1ccc(Cl)cc1 ZINC000048368014 369344140 /nfs/dbraw/zinc/34/41/40/369344140.db2.gz VOUOBROWDYNPQX-UHFFFAOYSA-N 1 1 294.826 3.196 50 30 CGEAMO C=C(C)CN(CC)C(=O)C[N@@H+](C)Cc1ccc(Cl)cc1 ZINC000048368014 369344142 /nfs/dbraw/zinc/34/41/42/369344142.db2.gz VOUOBROWDYNPQX-UHFFFAOYSA-N 1 1 294.826 3.196 50 30 CGEAMO C=CC[N@@H+](Cc1ccc(N2CCC[C@H]2C)nc1)C(C)C ZINC000089929871 370050394 /nfs/dbraw/zinc/05/03/94/370050394.db2.gz CTPOFYMNZDQHPZ-OAHLLOKOSA-N 1 1 273.424 3.467 50 30 CGEAMO COCCC[C@@H]1CCC[N@@H+](Cc2cccc(C#N)c2)C1 ZINC000214989535 376144826 /nfs/dbraw/zinc/14/48/26/376144826.db2.gz CVJZGQHMIOCKHJ-HNNXBMFYSA-N 1 1 272.392 3.197 50 30 CGEAMO C[C@@H](c1ccc(C#N)cc1)[N@H+]1CCC[C@@H](c2cc[nH]n2)C1 ZINC000229710650 376469502 /nfs/dbraw/zinc/46/95/02/376469502.db2.gz QTQUOGAHRNMEIH-XJKSGUPXSA-N 1 1 280.375 3.222 50 30 CGEAMO C[C@@H](c1ccc(C#N)cc1)[N@@H+]1CCC[C@@H](c2ccn[nH]2)C1 ZINC000229710650 376469519 /nfs/dbraw/zinc/46/95/19/376469519.db2.gz QTQUOGAHRNMEIH-XJKSGUPXSA-N 1 1 280.375 3.222 50 30 CGEAMO C[C@@H](c1ccc(C#N)cc1)[N@H+]1CCC[C@@H](c2ccn[nH]2)C1 ZINC000229710650 376469531 /nfs/dbraw/zinc/46/95/31/376469531.db2.gz QTQUOGAHRNMEIH-XJKSGUPXSA-N 1 1 280.375 3.222 50 30 CGEAMO N#CCCCC[N@H+](CCCO)[C@H]1CCc2ccccc21 ZINC000071907416 392192962 /nfs/dbraw/zinc/19/29/62/392192962.db2.gz UBNQJGHGNYQXSO-KRWDZBQOSA-N 1 1 272.392 3.052 50 30 CGEAMO C[C@H](C(=O)Nc1ccc(C#N)cc1)[N@H+](C)Cc1ccccc1 ZINC000007380809 170281391 /nfs/dbraw/zinc/28/13/91/170281391.db2.gz KIASIAGIWBRTNO-CQSZACIVSA-N 1 1 293.370 3.017 50 30 CGEAMO C[C@H](C(=O)Nc1ccc(C#N)cc1)[N@@H+](C)Cc1ccccc1 ZINC000007380809 170281394 /nfs/dbraw/zinc/28/13/94/170281394.db2.gz KIASIAGIWBRTNO-CQSZACIVSA-N 1 1 293.370 3.017 50 30 CGEAMO COc1ccc(OCC[N@@H+](C)Cc2ccc(C#N)cc2)cc1 ZINC000048374804 524950356 /nfs/dbraw/zinc/95/03/56/524950356.db2.gz UMWJSYJUDYOLFI-UHFFFAOYSA-N 1 1 296.370 3.078 50 30 CGEAMO Cc1ccc2[nH]c([C@@H]3CCC[N@@H+]([C@@H](C)CC#N)C3)nc2c1 ZINC000097032961 185155495 /nfs/dbraw/zinc/15/54/95/185155495.db2.gz HMFAPOWGFKHVKF-UONOGXRCSA-N 1 1 282.391 3.353 50 30 CGEAMO Cc1ccc2[nH]c([C@@H]3CCC[N@H+]([C@@H](C)CC#N)C3)nc2c1 ZINC000097032961 185155496 /nfs/dbraw/zinc/15/54/96/185155496.db2.gz HMFAPOWGFKHVKF-UONOGXRCSA-N 1 1 282.391 3.353 50 30 CGEAMO Cc1cccc(/C=N/N2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000019910301 368780195 /nfs/dbraw/zinc/78/01/95/368780195.db2.gz XGJODSAQINWRJF-HMMYKYKNSA-N 1 1 293.414 3.147 50 30 CGEAMO C[N@@H+](CCCC#N)Cc1cccc(C(F)(F)F)c1 ZINC000052048190 369463261 /nfs/dbraw/zinc/46/32/61/369463261.db2.gz WVTASVQPNKZGRR-UHFFFAOYSA-N 1 1 256.271 3.441 50 30 CGEAMO N#CCSCCC[N@H+]1CCS[C@H](c2ccccc2)C1 ZINC000074991117 369894503 /nfs/dbraw/zinc/89/45/03/369894503.db2.gz XIEAZXPCKBFOEK-HNNXBMFYSA-N 1 1 292.473 3.423 50 30 CGEAMO C=CCCC(=O)N1CCC(CC[N@@H+]2CCCC[C@H]2C)CC1 ZINC000095418711 370186771 /nfs/dbraw/zinc/18/67/71/370186771.db2.gz WWUUIMKUWDJXMJ-MRXNPFEDSA-N 1 1 292.467 3.456 50 30 CGEAMO C#C[C@@H]([NH2+]Cc1cccc(F)c1)c1ccc(F)cc1 ZINC000408516938 380016696 /nfs/dbraw/zinc/01/66/96/380016696.db2.gz KOYLEVTVXQCYTB-MRXNPFEDSA-N 1 1 257.283 3.429 50 30 CGEAMO N#CCCn1cc(C[NH2+]Cc2nccs2)c2ccccc21 ZINC000069161083 392171356 /nfs/dbraw/zinc/17/13/56/392171356.db2.gz QRSUBUBDNUAWFI-UHFFFAOYSA-N 1 1 296.399 3.301 50 30 CGEAMO CO/N=C(/C[NH+]1CCCCC1)c1ccc(Cl)cc1 ZINC000020388039 171177663 /nfs/dbraw/zinc/17/76/63/171177663.db2.gz CKBWNTMAXHZJQJ-PEZBUJJGSA-N 1 1 266.772 3.176 50 30 CGEAMO Cc1cccc(C(=[NH2+])NOC(=O)c2ccccc2Cl)c1 ZINC000013497521 534569779 /nfs/dbraw/zinc/56/97/79/534569779.db2.gz PBPHWAZHNJITCM-UHFFFAOYSA-N 1 1 288.734 3.126 50 30 CGEAMO Cc1cccc(C(=[NH2+])NOC(=O)c2ccc(C)cc2C)c1 ZINC000005014202 524149842 /nfs/dbraw/zinc/14/98/42/524149842.db2.gz YPYNLJUXVXZUEB-UHFFFAOYSA-N 1 1 282.343 3.089 50 30 CGEAMO OC1(C#CC[N@@H+]2CCCC[C@H]2c2cccnc2)CCCCC1 ZINC000055028039 527505164 /nfs/dbraw/zinc/50/51/64/527505164.db2.gz LAPSZKYJGURCAU-SFHVURJKSA-N 1 1 298.430 3.307 50 30 biogenic CGEAMO OC1(C#CC[N@H+]2CCCC[C@H]2c2cccnc2)CCCCC1 ZINC000055028039 527505169 /nfs/dbraw/zinc/50/51/69/527505169.db2.gz LAPSZKYJGURCAU-SFHVURJKSA-N 1 1 298.430 3.307 50 30 biogenic CGEAMO CC(C)c1ccccc1NC(=O)CC[N@@H+]1CCC[C@H](C#N)C1 ZINC000252505696 572556662 /nfs/dbraw/zinc/55/66/62/572556662.db2.gz VSVMQWHDDOPQCT-OAHLLOKOSA-N 1 1 299.418 3.374 50 30 CGEAMO CC(C)c1ccccc1NC(=O)CC[N@H+]1CCC[C@H](C#N)C1 ZINC000252505696 572556667 /nfs/dbraw/zinc/55/66/67/572556667.db2.gz VSVMQWHDDOPQCT-OAHLLOKOSA-N 1 1 299.418 3.374 50 30 CGEAMO CC[C@@H]1C=CC[N@H+]1Cc1ccc(C#CC(C)(C)O)s1 ZINC000952969129 615551198 /nfs/dbraw/zinc/55/11/98/615551198.db2.gz SBXMIUTVBRFJBY-CYBMUJFWSA-N 1 1 275.417 3.021 50 30 CGEAMO C=CC[C@]1(CO)CCC[N@H+](Cc2sc(C)nc2CC)C1 ZINC000219566593 928169827 /nfs/dbraw/zinc/16/98/27/928169827.db2.gz IBHRVBMEUHNTRA-INIZCTEOSA-N 1 1 294.464 3.165 50 30 CGEAMO C=CC[C@@]1(CO)CCC[N@H+](Cc2sc(C)nc2CC)C1 ZINC000219566517 928170072 /nfs/dbraw/zinc/17/00/72/928170072.db2.gz IBHRVBMEUHNTRA-MRXNPFEDSA-N 1 1 294.464 3.165 50 30 CGEAMO C=CCN(Cc1ccsc1)C(=O)[C@H]1CCCCC[N@@H+]1C ZINC001506412449 937989845 /nfs/dbraw/zinc/98/98/45/937989845.db2.gz CURFMUZYEADCOD-OAHLLOKOSA-N 1 1 292.448 3.137 50 30 CGEAMO CCSC[C@H](C)[N@@H+](C)Cc1cn2ccccc2c1C#N ZINC000072305348 345408857 /nfs/dbraw/zinc/40/88/57/345408857.db2.gz CRPRLUWLGUAKDQ-ZDUSSCGKSA-N 1 1 287.432 3.384 50 30 CGEAMO CN(C)c1cccc([C@H]2CCC[N@@H+]2C[C@@H](C#N)CCC#N)c1 ZINC000107145039 186160700 /nfs/dbraw/zinc/16/07/00/186160700.db2.gz BCQPAFRDZHJZTD-CRAIPNDOSA-N 1 1 296.418 3.333 50 30 CGEAMO CN(C)c1cccc([C@H]2CCC[N@H+]2C[C@@H](C#N)CCC#N)c1 ZINC000107145039 186160702 /nfs/dbraw/zinc/16/07/02/186160702.db2.gz BCQPAFRDZHJZTD-CRAIPNDOSA-N 1 1 296.418 3.333 50 30 CGEAMO C=CCC[C@@H](O)C[N@@H+](Cc1ccc(OC)cc1)CC(C)C ZINC000036095178 369007770 /nfs/dbraw/zinc/00/77/70/369007770.db2.gz YFYFDYBESJLUSU-QGZVFWFLSA-N 1 1 291.435 3.480 50 30 CGEAMO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)CCCC#N ZINC000053134852 369477622 /nfs/dbraw/zinc/47/76/22/369477622.db2.gz YPKSHHCYHOJGLK-UHFFFAOYSA-N 1 1 282.391 3.225 50 30 CGEAMO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)CCCC#N ZINC000053134852 369477625 /nfs/dbraw/zinc/47/76/25/369477625.db2.gz YPKSHHCYHOJGLK-UHFFFAOYSA-N 1 1 282.391 3.225 50 30 CGEAMO N#Cc1cccc(C[N@H+]2CCCC[C@H]2CCn2cccn2)c1 ZINC000065374349 369670982 /nfs/dbraw/zinc/67/09/82/369670982.db2.gz RJAQAEKOUFCCOO-SFHVURJKSA-N 1 1 294.402 3.200 50 30 CGEAMO Cn1cc(C[N@@H+](C)[C@H]2CCCc3ccccc32)cc1C#N ZINC000072129434 369815084 /nfs/dbraw/zinc/81/50/84/369815084.db2.gz GDSBYODTPFULCT-SFHVURJKSA-N 1 1 279.387 3.406 50 30 CGEAMO C[C@H]1CC[N@@H+](CCCCC#N)CCN1Cc1ccccc1 ZINC000076120094 369932572 /nfs/dbraw/zinc/93/25/72/369932572.db2.gz VXRLLNPHXMJAND-KRWDZBQOSA-N 1 1 285.435 3.277 50 30 CGEAMO C[C@H]1CCN(CCCCC#N)CC[N@@H+]1Cc1ccccc1 ZINC000076120094 369932578 /nfs/dbraw/zinc/93/25/78/369932578.db2.gz VXRLLNPHXMJAND-KRWDZBQOSA-N 1 1 285.435 3.277 50 30 CGEAMO C[C@H]1CCN(CCCCC#N)CC[N@H+]1Cc1ccccc1 ZINC000076120094 369932583 /nfs/dbraw/zinc/93/25/83/369932583.db2.gz VXRLLNPHXMJAND-KRWDZBQOSA-N 1 1 285.435 3.277 50 30 CGEAMO N#Cc1ccc(C[N@@H+]2CCC[C@H](C(F)(F)F)C2)cc1 ZINC000097073448 370222516 /nfs/dbraw/zinc/22/25/16/370222516.db2.gz TUFWMAXFCILNMH-ZDUSSCGKSA-N 1 1 268.282 3.333 50 30 CGEAMO N#Cc1ccc(N2CC[C@H]3[C@H](CCC[N@H+]3C3CC3)C2)cc1 ZINC000161871578 372357236 /nfs/dbraw/zinc/35/72/36/372357236.db2.gz BZUIMZJWIXUXRD-QAPCUYQASA-N 1 1 281.403 3.011 50 30 CGEAMO CC(=NN1CC[NH+](Cc2ccc(C)cc2)CC1)c1ccco1 ZINC000252603914 377641761 /nfs/dbraw/zinc/64/17/61/377641761.db2.gz FULAEIXJHHYJQB-UHFFFAOYSA-N 1 1 297.402 3.130 50 30 CGEAMO N#Cc1ccccc1NC(=O)C[N@H+]1CC[C@@H]2CCCC[C@H]2C1 ZINC000239309217 397668869 /nfs/dbraw/zinc/66/88/69/397668869.db2.gz HIAUFHSJARSAHS-HOCLYGCPSA-N 1 1 297.402 3.009 50 30 CGEAMO CCC[C@](C)(O)C#CC[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000055231534 521285976 /nfs/dbraw/zinc/28/59/76/521285976.db2.gz IUAFISYSOJMBMP-MSOLQXFVSA-N 1 1 286.419 3.163 50 30 biogenic CGEAMO CCC[C@](C)(O)C#CC[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000055231534 521285983 /nfs/dbraw/zinc/28/59/83/521285983.db2.gz IUAFISYSOJMBMP-MSOLQXFVSA-N 1 1 286.419 3.163 50 30 biogenic CGEAMO C=CCC[C@@H](O)C[N@H+]1CCC[C@@H](c2c[nH]c3ncccc23)C1 ZINC000585133583 799678470 /nfs/dbraw/zinc/67/84/70/799678470.db2.gz MMMFPBDBPOIVKE-HUUCEWRRSA-N 1 1 299.418 3.069 50 30 CGEAMO C[N@@H+](Cc1ccc(C#N)cc1)Cc1ccc([N+](=O)[O-])cc1 ZINC000046518968 345041029 /nfs/dbraw/zinc/04/10/29/345041029.db2.gz UJKQODFZMKZXRP-UHFFFAOYSA-N 1 1 281.315 3.098 50 30 CGEAMO CCn1ccnc1[C@@H]1CCC[N@@H+](Cc2ccccc2C#N)C1 ZINC000091594192 180201816 /nfs/dbraw/zinc/20/18/16/180201816.db2.gz MUFRAODROAGDAU-QGZVFWFLSA-N 1 1 294.402 3.154 50 30 CGEAMO C[N@@H+](CCOc1ccc(C#N)cc1)Cc1ccsc1 ZINC000035123847 368999294 /nfs/dbraw/zinc/99/92/94/368999294.db2.gz RCXXIUBPSJJEHP-UHFFFAOYSA-N 1 1 272.373 3.131 50 30 CGEAMO COc1cc(C#N)ccc1C[NH2+][C@@H](C)c1ccc(C)o1 ZINC000097111260 370227291 /nfs/dbraw/zinc/22/72/91/370227291.db2.gz RCWHWFNVBDCXDC-LBPRGKRZSA-N 1 1 270.332 3.319 50 30 CGEAMO C[N@H+]1CCC[C@@H]1CCN1CCC(C#N)(c2ccccc2)CC1 ZINC000244716267 376796712 /nfs/dbraw/zinc/79/67/12/376796712.db2.gz LLZGBXPNMVDDDJ-GOSISDBHSA-N 1 1 297.446 3.028 50 30 CGEAMO Cc1cccc(C)c1C[N@@H+](CCC#N)C1CCOCC1 ZINC000071921805 397640059 /nfs/dbraw/zinc/64/00/59/397640059.db2.gz LDPVNOJQRBIARV-UHFFFAOYSA-N 1 1 272.392 3.198 50 30 CGEAMO N#CCC[N@H+](Cc1ccc2ccccc2n1)C1CCOCC1 ZINC000071921806 397640166 /nfs/dbraw/zinc/64/01/66/397640166.db2.gz SFYUFSGYWOMXIU-UHFFFAOYSA-N 1 1 295.386 3.129 50 30 CGEAMO N#CCC[N@@H+](Cc1ccc2ccccc2n1)C1CCOCC1 ZINC000071921806 397640167 /nfs/dbraw/zinc/64/01/67/397640167.db2.gz SFYUFSGYWOMXIU-UHFFFAOYSA-N 1 1 295.386 3.129 50 30 CGEAMO Cc1ccc(C[NH+]2CCN(/N=C/c3ccco3)CC2)c(C)c1 ZINC000022147700 171357357 /nfs/dbraw/zinc/35/73/57/171357357.db2.gz BKWYQSOZWDFKSP-CPNJWEJPSA-N 1 1 297.402 3.048 50 30 CGEAMO CC[N@H+](Cc1ccc(C#N)cc1)Cc1ccccc1[N+](=O)[O-] ZINC000040087767 174188085 /nfs/dbraw/zinc/18/80/85/174188085.db2.gz IFZXBUMTCVSNPY-UHFFFAOYSA-N 1 1 295.342 3.489 50 30 CGEAMO CC[N@@H+](Cc1ccc(C#N)cc1)Cc1ccccc1[N+](=O)[O-] ZINC000040087767 174188088 /nfs/dbraw/zinc/18/80/88/174188088.db2.gz IFZXBUMTCVSNPY-UHFFFAOYSA-N 1 1 295.342 3.489 50 30 CGEAMO C=CCC[C@](C)(O)C#CC[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000055095301 518727439 /nfs/dbraw/zinc/72/74/39/518727439.db2.gz LUERPQAHIPSSOR-MOPGFXCFSA-N 1 1 298.430 3.329 50 30 CGEAMO C=CCC[C@](C)(O)C#CC[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000055095301 518727444 /nfs/dbraw/zinc/72/74/44/518727444.db2.gz LUERPQAHIPSSOR-MOPGFXCFSA-N 1 1 298.430 3.329 50 30 CGEAMO C=C(C)COc1ccccc1NC(=O)[C@@H](C)[NH+]1CCCC1 ZINC000952961731 800688218 /nfs/dbraw/zinc/68/82/18/800688218.db2.gz ZUBPMIAMPCVYCW-CQSZACIVSA-N 1 1 288.391 3.064 50 30 CGEAMO C=C(C)C[N@@H+]1CCCC[C@H]1[C@@H](C)NC(=O)OC(C)(C)C ZINC000072313353 345409750 /nfs/dbraw/zinc/40/97/50/345409750.db2.gz MDUMYHBWIYJQRA-KGLIPLIRSA-N 1 1 282.428 3.330 50 30 CGEAMO Cc1[nH+]cn(Cc2ccc(C#N)cc2Br)c1C ZINC000097232476 345908012 /nfs/dbraw/zinc/90/80/12/345908012.db2.gz CMAYIGVYMUHMGK-UHFFFAOYSA-N 1 1 290.164 3.182 50 30 CGEAMO COc1ccc([C@@H](C)[N@H+](C)C[C@@H](C#N)CCC#N)cc1 ZINC000105760722 186070260 /nfs/dbraw/zinc/07/02/60/186070260.db2.gz QLSIXTNXNOISIE-ZIAGYGMSSA-N 1 1 271.364 3.132 50 30 CGEAMO COc1ccc([C@@H](C)[N@@H+](C)C[C@@H](C#N)CCC#N)cc1 ZINC000105760722 186070261 /nfs/dbraw/zinc/07/02/61/186070261.db2.gz QLSIXTNXNOISIE-ZIAGYGMSSA-N 1 1 271.364 3.132 50 30 CGEAMO C=C[C@@H]1C[N@@H+]2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc21 ZINC000000001153 368269621 /nfs/dbraw/zinc/26/96/21/368269621.db2.gz KMPWYEUPVWOPIM-GTYSZEQSSA-N 1 1 294.398 3.165 50 30 endogenous,in-man CGEAMO Cc1ccc(/C=N/N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000019790544 368767251 /nfs/dbraw/zinc/76/72/51/368767251.db2.gz PDLFBOJFVSJZHB-HMMYKYKNSA-N 1 1 293.414 3.147 50 30 CGEAMO C=CC[C@@]1([NH2+]CCc2ccccc2)C[C@@H](C)N(C)C[C@H]1C ZINC000033936049 368971041 /nfs/dbraw/zinc/97/10/41/368971041.db2.gz HOFFNRHAINUGIB-ZHALLVOQSA-N 1 1 286.463 3.494 50 30 CGEAMO C=CC[N@@H+]1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C ZINC000000000523 391906291 /nfs/dbraw/zinc/90/62/91/391906291.db2.gz LGQCVMYAEFTEFN-JCURWCKSSA-N 1 1 257.377 3.102 50 30 CGEAMO CCC[C@@](C)(O)C#CC[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000245226135 131083926 /nfs/dbraw/zinc/08/39/26/131083926.db2.gz IUAFISYSOJMBMP-ZWKOTPCHSA-N 1 1 286.419 3.163 50 30 biogenic CGEAMO CCC[C@@](C)(O)C#CC[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000245226135 131083927 /nfs/dbraw/zinc/08/39/27/131083927.db2.gz IUAFISYSOJMBMP-ZWKOTPCHSA-N 1 1 286.419 3.163 50 30 biogenic CGEAMO C#CC[N@H+]1CCCC[C@@H]1C(=O)NCC1CCCCC1 ZINC000040134985 174193752 /nfs/dbraw/zinc/19/37/52/174193752.db2.gz ZELLFQCKRAUMPO-OAHLLOKOSA-N 1 1 262.397 3.011 50 30 CGEAMO C#CC[N@@H+]1CCCC[C@@H]1C(=O)NCC1CCCCC1 ZINC000040134985 174193755 /nfs/dbraw/zinc/19/37/55/174193755.db2.gz ZELLFQCKRAUMPO-OAHLLOKOSA-N 1 1 262.397 3.011 50 30 CGEAMO C[N@H+](CC(=O)[C@@H](C#N)c1ccccc1)C1CCCCC1 ZINC000003214640 522532374 /nfs/dbraw/zinc/53/23/74/522532374.db2.gz VOEYEWGTALQDAA-INIZCTEOSA-N 1 1 270.376 3.127 50 30 CGEAMO C[N@@H+](CC(=O)[C@@H](C#N)c1ccccc1)C1CCCCC1 ZINC000003214640 522532379 /nfs/dbraw/zinc/53/23/79/522532379.db2.gz VOEYEWGTALQDAA-INIZCTEOSA-N 1 1 270.376 3.127 50 30 CGEAMO Cc1[nH]c2ccccc2c1C(=O)CO[NH+]=C1CCCCCN1 ZINC000003336777 525432708 /nfs/dbraw/zinc/43/27/08/525432708.db2.gz KWOIWDHPGJXAIL-UHFFFAOYSA-N 1 1 299.374 3.153 50 30 CGEAMO C=C(C)C[N@@H+]1CCCC[C@H]1[C@H](C)NC(=O)OC(C)(C)C ZINC000072313352 345409598 /nfs/dbraw/zinc/40/95/98/345409598.db2.gz MDUMYHBWIYJQRA-KBPBESRZSA-N 1 1 282.428 3.330 50 30 CGEAMO N#Cc1ccccc1C(=O)c1cccc(C[NH+]2CC=CC2)c1 ZINC000002515383 368459512 /nfs/dbraw/zinc/45/95/12/368459512.db2.gz RUQRKAFIEVKELN-UHFFFAOYSA-N 1 1 288.350 3.161 50 30 CGEAMO C=CC[N@H+](Cc1c(C)noc1C)Cc1ccc(OC)cc1 ZINC000054272043 369500270 /nfs/dbraw/zinc/50/02/70/369500270.db2.gz FFPKEMIPKMOHJL-UHFFFAOYSA-N 1 1 286.375 3.488 50 30 CGEAMO C=CC[N@@H+](Cc1c(C)noc1C)Cc1ccc(OC)cc1 ZINC000054272043 369500276 /nfs/dbraw/zinc/50/02/76/369500276.db2.gz FFPKEMIPKMOHJL-UHFFFAOYSA-N 1 1 286.375 3.488 50 30 CGEAMO N#Cc1cccc(C[NH+]2CCN(c3ccc(F)cc3)CC2)c1 ZINC000057286384 369533991 /nfs/dbraw/zinc/53/39/91/369533991.db2.gz IUZRKFMPRFNBAC-UHFFFAOYSA-N 1 1 295.361 3.020 50 30 CGEAMO N#CCCCC[N@@H+]1CCC[C@@H]1C[C@@H](O)c1ccccc1 ZINC000076107621 369930835 /nfs/dbraw/zinc/93/08/35/369930835.db2.gz HSSVFUURTMJIRB-IAGOWNOFSA-N 1 1 272.392 3.268 50 30 CGEAMO C[N@H+](Cc1ccccc1C#N)[C@H](CCO)c1ccccc1 ZINC000076089689 369931096 /nfs/dbraw/zinc/93/10/96/369931096.db2.gz KDIUIEDTLYHMKV-GOSISDBHSA-N 1 1 280.371 3.114 50 30 CGEAMO C[N@@H+](Cc1ccccc1C#N)[C@H](CCO)c1ccccc1 ZINC000076089689 369931100 /nfs/dbraw/zinc/93/11/00/369931100.db2.gz KDIUIEDTLYHMKV-GOSISDBHSA-N 1 1 280.371 3.114 50 30 CGEAMO C[C@H](c1cccnc1)[N@H+](C)Cc1cc(C#N)cs1 ZINC000097113710 370227412 /nfs/dbraw/zinc/22/74/12/370227412.db2.gz FSDYHBGDFCJYSS-LLVKDONJSA-N 1 1 257.362 3.208 50 30 CGEAMO C[C@H](c1cccnc1)[N@@H+](C)Cc1cc(C#N)cs1 ZINC000097113710 370227416 /nfs/dbraw/zinc/22/74/16/370227416.db2.gz FSDYHBGDFCJYSS-LLVKDONJSA-N 1 1 257.362 3.208 50 30 CGEAMO NC(=[NH+]OCc1nc(C2CCCC2)no1)C1CCCCC1 ZINC000154266703 371833226 /nfs/dbraw/zinc/83/32/26/371833226.db2.gz NBKHYDFDGMMARD-UHFFFAOYSA-N 1 1 292.383 3.096 50 30 CGEAMO Cc1oncc1C[NH+]1CCC(C#N)(c2ccccc2)CC1 ZINC000575413969 377905686 /nfs/dbraw/zinc/90/56/86/377905686.db2.gz DXOZWHOIXOIREU-UHFFFAOYSA-N 1 1 281.359 3.040 50 30 CGEAMO C=CCc1ccccc1OCC[N@H+](C)Cc1ccncc1 ZINC000055385335 392097735 /nfs/dbraw/zinc/09/77/35/392097735.db2.gz UYEITVDGLKCCGM-UHFFFAOYSA-N 1 1 282.387 3.321 50 30 CGEAMO C[C@@H](c1ccc(C#N)cc1)[N@H+]1CCC[C@H](c2cc[nH]n2)C1 ZINC000072287939 176360395 /nfs/dbraw/zinc/36/03/95/176360395.db2.gz QTQUOGAHRNMEIH-BBRMVZONSA-N 1 1 280.375 3.222 50 30 CGEAMO C[C@@H](c1ccc(C#N)cc1)[N@@H+]1CCC[C@H](c2ccn[nH]2)C1 ZINC000072287939 176360396 /nfs/dbraw/zinc/36/03/96/176360396.db2.gz QTQUOGAHRNMEIH-BBRMVZONSA-N 1 1 280.375 3.222 50 30 CGEAMO C[C@@H](c1ccc(C#N)cc1)[N@H+]1CCC[C@H](c2ccn[nH]2)C1 ZINC000072287939 176360397 /nfs/dbraw/zinc/36/03/97/176360397.db2.gz QTQUOGAHRNMEIH-BBRMVZONSA-N 1 1 280.375 3.222 50 30 CGEAMO N#CCC[C@@H](C#N)C[N@H+]1CC[C@@H](c2ccc(F)cc2)C1 ZINC000084393559 416496378 /nfs/dbraw/zinc/49/63/78/416496378.db2.gz RTPQQKJXIDEDFK-DZGCQCFKSA-N 1 1 271.339 3.059 50 30 CGEAMO N#CCC[C@@H](C#N)C[N@@H+]1CC[C@@H](c2ccc(F)cc2)C1 ZINC000084393559 416496383 /nfs/dbraw/zinc/49/63/83/416496383.db2.gz RTPQQKJXIDEDFK-DZGCQCFKSA-N 1 1 271.339 3.059 50 30 CGEAMO CC[C@H](C)[N@H+](CC#Cc1ccccc1)Cc1[nH]cnc1C ZINC000055036855 523924243 /nfs/dbraw/zinc/92/42/43/523924243.db2.gz LEIOTLCSMOQSHJ-HNNXBMFYSA-N 1 1 281.403 3.370 50 30 CGEAMO CC[C@H](C)[N@@H+](CC#Cc1ccccc1)Cc1[nH]cnc1C ZINC000055036855 523924247 /nfs/dbraw/zinc/92/42/47/523924247.db2.gz LEIOTLCSMOQSHJ-HNNXBMFYSA-N 1 1 281.403 3.370 50 30 CGEAMO C=CCCC(=O)N[C@@H]1CCC[N@@H+](CC2CCCCC2)C1 ZINC000012706720 640936585 /nfs/dbraw/zinc/93/65/85/640936585.db2.gz SQAXJNDAQBEJQZ-MRXNPFEDSA-N 1 1 278.440 3.114 50 30 CGEAMO N#Cc1ccc(C[N@@H+]2CCC[C@H]2c2ccncc2)c(F)c1 ZINC000125522659 187189699 /nfs/dbraw/zinc/18/96/99/187189699.db2.gz CVRLLCONCIIJFM-KRWDZBQOSA-N 1 1 281.334 3.429 50 30 CGEAMO N#Cc1ccc(C[N@H+]2CCC[C@H]2c2ccncc2)c(F)c1 ZINC000125522659 187189700 /nfs/dbraw/zinc/18/97/00/187189700.db2.gz CVRLLCONCIIJFM-KRWDZBQOSA-N 1 1 281.334 3.429 50 30 CGEAMO C[C@@H]1C[N@@H+](CCCCC#N)[C@@H](c2ccccc2)CO1 ZINC000107145243 186160481 /nfs/dbraw/zinc/16/04/81/186160481.db2.gz GNTTWLPZBNUPMQ-GDBMZVCRSA-N 1 1 258.365 3.142 50 30 CGEAMO Cn1c2ccccc2c(C#N)c1C[NH+]1CCCCC1 ZINC000000049567 368277468 /nfs/dbraw/zinc/27/74/68/368277468.db2.gz KOMQSCQBRRLIBG-UHFFFAOYSA-N 1 1 253.349 3.036 50 30 CGEAMO C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccccc21 ZINC000004245608 368538540 /nfs/dbraw/zinc/53/85/40/368538540.db2.gz KMPWYEUPVWOPIM-LSOMNZGLSA-N 1 1 294.398 3.165 50 30 endogenous,in-man CGEAMO N#CCC[NH+]1CCC(c2c[nH]c3ccccc23)CC1 ZINC000012899660 368633680 /nfs/dbraw/zinc/63/36/80/368633680.db2.gz LUQIQVASQFYKIX-UHFFFAOYSA-N 1 1 253.349 3.261 50 30 CGEAMO C[C@@H]1C[C@](CC#N)(Cc2ccccc2)[C@@H](C)C[N@H+]1C ZINC000013509819 368655993 /nfs/dbraw/zinc/65/59/93/368655993.db2.gz RNTBUEWRNSUQKM-ZMSDIMECSA-N 1 1 256.393 3.489 50 30 CGEAMO N#Cc1ccc(C[N@@H+]2CCc3ccccc3C2)c(F)c1 ZINC000019804702 368766998 /nfs/dbraw/zinc/76/69/98/368766998.db2.gz BIFHWHJMSXMACY-UHFFFAOYSA-N 1 1 266.319 3.256 50 30 CGEAMO N#Cc1ccc(C[N@H+]2CCc3ccccc3C2)c(F)c1 ZINC000019804702 368767005 /nfs/dbraw/zinc/76/70/05/368767005.db2.gz BIFHWHJMSXMACY-UHFFFAOYSA-N 1 1 266.319 3.256 50 30 CGEAMO N#CCC[NH+]1CCC(c2cc3ccccc3[nH]2)CC1 ZINC000071841196 369811890 /nfs/dbraw/zinc/81/18/90/369811890.db2.gz KFXJDMGIRVVFDL-UHFFFAOYSA-N 1 1 253.349 3.261 50 30 CGEAMO Cc1ccc2nc([C@@H]3CCCN([C@H](C)CC#N)C3)[nH]c2c1 ZINC000240668075 376776314 /nfs/dbraw/zinc/77/63/14/376776314.db2.gz HMFAPOWGFKHVKF-ZIAGYGMSSA-N 1 1 282.391 3.353 50 30 CGEAMO Cc1ccc2[nH]c([C@@H]3CCC[N@@H+]([C@H](C)CC#N)C3)nc2c1 ZINC000240668075 376776320 /nfs/dbraw/zinc/77/63/20/376776320.db2.gz HMFAPOWGFKHVKF-ZIAGYGMSSA-N 1 1 282.391 3.353 50 30 CGEAMO Cc1ccc2[nH]c([C@@H]3CCC[N@H+]([C@H](C)CC#N)C3)nc2c1 ZINC000240668075 376776324 /nfs/dbraw/zinc/77/63/24/376776324.db2.gz HMFAPOWGFKHVKF-ZIAGYGMSSA-N 1 1 282.391 3.353 50 30 CGEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1ccc(C)s1)CC(C)C ZINC000036100982 391975996 /nfs/dbraw/zinc/97/59/96/391975996.db2.gz DHSRQOLGZLDUFR-HNNXBMFYSA-N 1 1 297.464 3.078 50 30 CGEAMO C=CCC[N@@H+]1CC=C(CCNC(=O)C2CCCCC2)CC1 ZINC000065405135 392146887 /nfs/dbraw/zinc/14/68/87/392146887.db2.gz VYIJMYHASQPLLL-UHFFFAOYSA-N 1 1 290.451 3.281 50 30 CGEAMO C=CCc1cc(C[N@@H+](C)C[C@H]2CCCO2)ccc1OC ZINC000670449525 543155442 /nfs/dbraw/zinc/15/54/42/543155442.db2.gz WPPZRMCETCTUAV-MRXNPFEDSA-N 1 1 275.392 3.035 50 30 CGEAMO CC[C@@H]1CCCC[N@H+]1CC(=O)N(CCC#N)c1ccccc1 ZINC000069537253 287006333 /nfs/dbraw/zinc/00/63/33/287006333.db2.gz HRAXSKGAAYNHDO-MRXNPFEDSA-N 1 1 299.418 3.198 50 30 CGEAMO C[C@H](c1ccc(C#N)cc1)[N@H+]1CCC[C@@H](c2ccnn2C)C1 ZINC000257365096 278305578 /nfs/dbraw/zinc/30/55/78/278305578.db2.gz ZIDDAPONADESSE-RHSMWYFYSA-N 1 1 294.402 3.232 50 30 CGEAMO CC[N@@H+](CC(=O)NC(C)C)Cc1cccc2cccnc21 ZINC000082094864 279046575 /nfs/dbraw/zinc/04/65/75/279046575.db2.gz YCFFPEPGPFYUGV-UHFFFAOYSA-N 1 1 285.391 3.422 50 30 CGEAMO N#Cc1cc2c([nH]c1=S)CC[N@H+](Cc1ccccc1)C2 ZINC000004677291 368555345 /nfs/dbraw/zinc/55/53/45/368555345.db2.gz NBUJSUKHXDMBMZ-UHFFFAOYSA-N 1 1 281.384 3.174 50 30 CGEAMO Cc1ccc(/C=N/N2CC[NH+](Cc3ccccc3)CC2)s1 ZINC000019879643 368775997 /nfs/dbraw/zinc/77/59/97/368775997.db2.gz WDLAOEFBNHMFGM-QGOAFFKASA-N 1 1 299.443 3.208 50 30 CGEAMO C[N@@H+]1CCc2c(c3ccccc3n2C#Cc2ccccc2)C1 ZINC000075567488 369913609 /nfs/dbraw/zinc/91/36/09/369913609.db2.gz XQOOIUOWFLBMEA-UHFFFAOYSA-N 1 1 286.378 3.487 50 30 CGEAMO C[N@H+]1CCc2c(c3ccccc3n2C#Cc2ccccc2)C1 ZINC000075567488 369913612 /nfs/dbraw/zinc/91/36/12/369913612.db2.gz XQOOIUOWFLBMEA-UHFFFAOYSA-N 1 1 286.378 3.487 50 30 CGEAMO C[C@H](C=O)[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000101083145 370286989 /nfs/dbraw/zinc/28/69/89/370286989.db2.gz GFYXFRCVQSKSDO-OAHLLOKOSA-N 1 1 253.345 3.276 50 30 CGEAMO C[C@H]([NH2+]Cc1cc(C#N)ccc1F)c1cccc([N+](=O)[O-])c1 ZINC000173450734 373142100 /nfs/dbraw/zinc/14/21/00/373142100.db2.gz XZPUCSSYWCLXEI-NSHDSACASA-N 1 1 299.305 3.456 50 30 CGEAMO COC[C@@H]1CC[N@@H+](Cc2ccc(-c3ccccc3C#N)o2)C1 ZINC000216362387 376163746 /nfs/dbraw/zinc/16/37/46/376163746.db2.gz QVAKXWLUKOLXJO-CQSZACIVSA-N 1 1 296.370 3.287 50 30 CGEAMO C=CCn1cc(C[NH2+]Cc2ccc(F)cc2Cl)c(C)n1 ZINC000055132498 392096624 /nfs/dbraw/zinc/09/66/24/392096624.db2.gz PAAJFFPFVTVNFV-UHFFFAOYSA-N 1 1 293.773 3.460 50 30 CGEAMO CC(C)=CCC/C(C)=C/C[N@@H+]1CCn2nc(C#N)cc2C1 ZINC000670439031 543154606 /nfs/dbraw/zinc/15/46/06/543154606.db2.gz HWXBNNQTJGOGQY-VIZOYTHASA-N 1 1 284.407 3.263 50 30 CGEAMO CC(C)=CCC/C(C)=C/C[N@H+]1CCn2nc(C#N)cc2C1 ZINC000670439031 543154608 /nfs/dbraw/zinc/15/46/08/543154608.db2.gz HWXBNNQTJGOGQY-VIZOYTHASA-N 1 1 284.407 3.263 50 30 CGEAMO C=C[C@H]1CC[N@H+](Cc2cc3cc(C)ccc3n2C)C1 ZINC000820443829 800454405 /nfs/dbraw/zinc/45/44/05/800454405.db2.gz IVANWZPXYMJBNP-AWEZNQCLSA-N 1 1 254.377 3.495 50 30 CGEAMO CC[N@@H+](CC(=O)Nc1ccc(C#N)cc1)C1CCCCC1 ZINC000003279650 368500566 /nfs/dbraw/zinc/50/05/66/368500566.db2.gz LRGYPCNQNFYFEW-UHFFFAOYSA-N 1 1 285.391 3.151 50 30 CGEAMO CCCCCCCCCCNC(=S)N1CC[NH+](C)CC1 ZINC000100854155 370284496 /nfs/dbraw/zinc/28/44/96/370284496.db2.gz XECQXLHCKOKRHO-UHFFFAOYSA-N 1 1 299.528 3.249 50 30 CGEAMO C[C@@H]1CCCC[N@H+]1C[C@@H]1CCCN(c2ccc(C#N)nc2)C1 ZINC000195553180 376111784 /nfs/dbraw/zinc/11/17/84/376111784.db2.gz AFJULFWKRVXENH-CVEARBPZSA-N 1 1 298.434 3.044 50 30 CGEAMO C=CCOC[C@@H](O)C[N@H+](CCC)Cc1ccc(C)cc1C ZINC000036100832 391974742 /nfs/dbraw/zinc/97/47/42/391974742.db2.gz QXKIMUPZOIGFPM-SFHVURJKSA-N 1 1 291.435 3.079 50 30 CGEAMO C=CC[NH+](CC=C)Cc1c(C)[nH]c2ccc(OC)cc2c1=O ZINC000008663742 170344700 /nfs/dbraw/zinc/34/47/00/170344700.db2.gz ZWCDGMQZXVBJBT-UHFFFAOYSA-N 1 1 298.386 3.431 50 30 CGEAMO C=C(C)C[N@@H+](CC)Cc1nnc(-c2cccs2)o1 ZINC000071805261 176267021 /nfs/dbraw/zinc/26/70/21/176267021.db2.gz JBBRFNVOUVAOTJ-UHFFFAOYSA-N 1 1 263.366 3.196 50 30 CGEAMO C=C(C)C[N@H+](CC)Cc1nnc(-c2cccs2)o1 ZINC000071805261 176267022 /nfs/dbraw/zinc/26/70/22/176267022.db2.gz JBBRFNVOUVAOTJ-UHFFFAOYSA-N 1 1 263.366 3.196 50 30 CGEAMO C=C[C@@H]1CC[N@H+](Cc2cc3cc(C)ccc3n2C)C1 ZINC000820443830 800454638 /nfs/dbraw/zinc/45/46/38/800454638.db2.gz IVANWZPXYMJBNP-CQSZACIVSA-N 1 1 254.377 3.495 50 30 CGEAMO C=CC[N@@H+]1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3 ZINC000000366660 368350854 /nfs/dbraw/zinc/35/08/54/368350854.db2.gz XEXUKNQDDPKEIF-OAHLLOKOSA-N 1 1 293.366 3.406 50 30 CGEAMO C=CC[N@H+]1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3 ZINC000000366660 368350859 /nfs/dbraw/zinc/35/08/59/368350859.db2.gz XEXUKNQDDPKEIF-OAHLLOKOSA-N 1 1 293.366 3.406 50 30 CGEAMO C[C@H]1C[N@H+](CCCOc2ccccc2C#N)CC[C@@H]1C ZINC000016527119 368715091 /nfs/dbraw/zinc/71/50/91/368715091.db2.gz PAWRRFRKPOTTGM-GJZGRUSLSA-N 1 1 272.392 3.305 50 30 CGEAMO CC[C@@](CO)([NH2+]Cc1cc(C#N)ccc1F)c1ccccc1 ZINC000069669672 369765863 /nfs/dbraw/zinc/76/58/63/369765863.db2.gz UBHGEYFYWPQBAU-SFHVURJKSA-N 1 1 298.361 3.085 50 30 CGEAMO C[N@@H+](Cc1ccc(C#N)cc1)[C@H](CCO)c1ccccc1 ZINC000075899174 369920682 /nfs/dbraw/zinc/92/06/82/369920682.db2.gz GYNDDSCMAIJKEU-GOSISDBHSA-N 1 1 280.371 3.114 50 30 CGEAMO COc1cc(C[N@H+](Cc2ccc(C#N)o2)C2CC2)ccc1O ZINC000191509613 375636727 /nfs/dbraw/zinc/63/67/27/375636727.db2.gz CSOLLDYXFVSXCO-UHFFFAOYSA-N 1 1 298.342 3.030 50 30 CGEAMO COc1cc(C[N@@H+](Cc2ccc(C#N)o2)C2CC2)ccc1O ZINC000191509613 375636732 /nfs/dbraw/zinc/63/67/32/375636732.db2.gz CSOLLDYXFVSXCO-UHFFFAOYSA-N 1 1 298.342 3.030 50 30 CGEAMO COc1ccc([C@@H]2CCC[N@@H+]2C[C@@H](C#N)CCC#N)cc1 ZINC000229253472 376459209 /nfs/dbraw/zinc/45/92/09/376459209.db2.gz KAVMDBDEUVUQQM-PBHICJAKSA-N 1 1 283.375 3.276 50 30 CGEAMO COc1ccc([C@@H]2CCC[N@H+]2C[C@@H](C#N)CCC#N)cc1 ZINC000229253472 376459218 /nfs/dbraw/zinc/45/92/18/376459218.db2.gz KAVMDBDEUVUQQM-PBHICJAKSA-N 1 1 283.375 3.276 50 30 CGEAMO COc1cccc(C2CC[NH+]([C@H](C)CC#N)CC2)c1 ZINC000194875502 533442051 /nfs/dbraw/zinc/44/20/51/533442051.db2.gz AFSFCIGNCSUPAE-CYBMUJFWSA-N 1 1 258.365 3.177 50 30 CGEAMO C=CC[N@H+](Cc1ccco1)Cc1ccc2nonc2c1 ZINC000055370304 392097012 /nfs/dbraw/zinc/09/70/12/392097012.db2.gz APJUYAKQYMBROO-UHFFFAOYSA-N 1 1 269.304 3.004 50 30 CGEAMO C=CC[N@@H+](Cc1ccco1)Cc1ccc2nonc2c1 ZINC000055370304 392097019 /nfs/dbraw/zinc/09/70/19/392097019.db2.gz APJUYAKQYMBROO-UHFFFAOYSA-N 1 1 269.304 3.004 50 30 CGEAMO C=C(C)COc1cccc(C[NH2+]Cc2cnc(C)cn2)c1 ZINC000055415104 392097909 /nfs/dbraw/zinc/09/79/09/392097909.db2.gz LDHCWZYMIWFPML-UHFFFAOYSA-N 1 1 283.375 3.030 50 30 CGEAMO C[C@@H](C(=O)Nc1ccc(C#N)cc1)[N@H+](C)Cc1ccccc1 ZINC000007380805 170280810 /nfs/dbraw/zinc/28/08/10/170280810.db2.gz KIASIAGIWBRTNO-AWEZNQCLSA-N 1 1 293.370 3.017 50 30 CGEAMO C[C@@H](C(=O)Nc1ccc(C#N)cc1)[N@@H+](C)Cc1ccccc1 ZINC000007380805 170280815 /nfs/dbraw/zinc/28/08/15/170280815.db2.gz KIASIAGIWBRTNO-AWEZNQCLSA-N 1 1 293.370 3.017 50 30 CGEAMO CNc1sc2c(c1C#N)CC[N@H+](Cc1ccccc1)C2 ZINC000020590528 277306257 /nfs/dbraw/zinc/30/62/57/277306257.db2.gz OBHWVVPFTKIPTE-UHFFFAOYSA-N 1 1 283.400 3.220 50 30 CGEAMO C[C@@H](O[NH+]=C(N)C1CCCC1)c1cccc(C#N)c1 ZINC000170609021 533870461 /nfs/dbraw/zinc/87/04/61/533870461.db2.gz CQVTXDXRUSKFDJ-LLVKDONJSA-N 1 1 257.337 3.098 50 30 CGEAMO C=C(C)[C@@H]1CC=C(C[N@H+](C)C2CCN(C)CC2)CC1 ZINC000004021449 368526847 /nfs/dbraw/zinc/52/68/47/368526847.db2.gz DYWGCMXMWDNRNI-MRXNPFEDSA-N 1 1 262.441 3.315 50 30 CGEAMO C=CC[N@@H+]1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C ZINC000007996680 368572535 /nfs/dbraw/zinc/57/25/35/368572535.db2.gz LGQCVMYAEFTEFN-DQYPLSBCSA-N 1 1 257.377 3.102 50 30 in-vitro CGEAMO N#CCC[C@H](C#N)C[N@@H+]1CCC[C@@H]1c1ccccc1 ZINC000025305923 368843732 /nfs/dbraw/zinc/84/37/32/368843732.db2.gz ITRJJZPOTPDQDP-GDBMZVCRSA-N 1 1 253.349 3.267 50 30 CGEAMO N#CCC[C@H](C#N)C[N@H+]1CCC[C@@H]1c1ccccc1 ZINC000025305923 368843735 /nfs/dbraw/zinc/84/37/35/368843735.db2.gz ITRJJZPOTPDQDP-GDBMZVCRSA-N 1 1 253.349 3.267 50 30 CGEAMO C[C@@H]1CCCC[N@H+]1CCCNc1snc(Cl)c1C#N ZINC000048546190 369358177 /nfs/dbraw/zinc/35/81/77/369358177.db2.gz ALGLICJCZYNING-SNVBAGLBSA-N 1 1 298.843 3.345 50 30 CGEAMO Cc1ccc([C@@H](C)[N@H+](C)CC(=O)Nc2nncs2)cc1 ZINC000048576641 392003492 /nfs/dbraw/zinc/00/34/92/392003492.db2.gz BTWXSEFZNUNATQ-LLVKDONJSA-N 1 1 290.392 3.128 50 30 CGEAMO Cc1ccc([C@@H](C)[N@@H+](C)CC(=O)Nc2nncs2)cc1 ZINC000048576641 392003495 /nfs/dbraw/zinc/00/34/95/392003495.db2.gz BTWXSEFZNUNATQ-LLVKDONJSA-N 1 1 290.392 3.128 50 30 CGEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1cccc(C)c1)[C@@H](C)CC ZINC000036098783 391975885 /nfs/dbraw/zinc/97/58/85/391975885.db2.gz IFWOUGAPZXKLJB-WMZOPIPTSA-N 1 1 291.435 3.159 50 30 CGEAMO C=CCOc1ccccc1C[N@@H+](C)C[C@H](O)c1ccccc1 ZINC000023280265 344897854 /nfs/dbraw/zinc/89/78/54/344897854.db2.gz PAUZAQGHHPQSEN-SFHVURJKSA-N 1 1 297.398 3.417 50 30 CGEAMO CC(C)[N@@H+](C)CC#C[C@](O)(c1ccccc1)C1CCCC1 ZINC000002469648 368456114 /nfs/dbraw/zinc/45/61/14/368456114.db2.gz LFFYCQPMLQBQKV-IBGZPJMESA-N 1 1 285.431 3.408 50 30 CGEAMO CC(C)C[C@H](C)[N@@H+](C)CCC(=O)Nc1ccccc1C#N ZINC000042582497 369226070 /nfs/dbraw/zinc/22/60/70/369226070.db2.gz SQKJIPBDOOTDQI-AWEZNQCLSA-N 1 1 287.407 3.253 50 30 CGEAMO Cc1cc([C@H]2CCC[N@H+]2Cc2ccc(C#N)cc2)on1 ZINC000047273997 369311474 /nfs/dbraw/zinc/31/14/74/369311474.db2.gz CGUKMKULOHGBDY-OAHLLOKOSA-N 1 1 267.332 3.192 50 30 CGEAMO C=C(Br)C[NH2+][C@H](CC)c1c(C)noc1C ZINC000097111144 370226110 /nfs/dbraw/zinc/22/61/10/370226110.db2.gz DGUREJNVYZENCN-SNVBAGLBSA-N 1 1 273.174 3.241 50 30 CGEAMO N#C[C@H]1CCC[N@@H+](Cc2ccc3cc(O)ccc3c2)C1 ZINC000216150056 376158171 /nfs/dbraw/zinc/15/81/71/376158171.db2.gz XRVSBOWWJPZQAI-CQSZACIVSA-N 1 1 266.344 3.281 50 30 CGEAMO N#C[C@H]1CCC[N@H+](Cc2ccc3cc(O)ccc3c2)C1 ZINC000216150056 376158174 /nfs/dbraw/zinc/15/81/74/376158174.db2.gz XRVSBOWWJPZQAI-CQSZACIVSA-N 1 1 266.344 3.281 50 30 CGEAMO CN(C)c1cccc([C@@H]2CCC[N@@H+]2C[C@@H](C#N)CCC#N)c1 ZINC000229836684 376473714 /nfs/dbraw/zinc/47/37/14/376473714.db2.gz BCQPAFRDZHJZTD-QAPCUYQASA-N 1 1 296.418 3.333 50 30 CGEAMO CN(C)c1cccc([C@@H]2CCC[N@H+]2C[C@@H](C#N)CCC#N)c1 ZINC000229836684 376473719 /nfs/dbraw/zinc/47/37/19/376473719.db2.gz BCQPAFRDZHJZTD-QAPCUYQASA-N 1 1 296.418 3.333 50 30 CGEAMO CC(=NN1CC[NH+](Cc2ccccc2)CC1)c1ccccc1 ZINC000252640226 377645201 /nfs/dbraw/zinc/64/52/01/377645201.db2.gz YRPSRGOIFMXUQK-UHFFFAOYSA-N 1 1 293.414 3.228 50 30 CGEAMO C=CC[N@@H+]1C[C@H](C)[C@@H](OC(=O)c2ccccc2)C[C@H]1C ZINC000253387418 377689178 /nfs/dbraw/zinc/68/91/78/377689178.db2.gz GCJXHLAUPMDQPQ-LZWOXQAQSA-N 1 1 273.376 3.128 50 30 CGEAMO C[C@H]([NH2+]CCCC#N)c1nc(-c2ccc(Cl)cc2)no1 ZINC000097085781 392260728 /nfs/dbraw/zinc/26/07/28/392260728.db2.gz NKTIKECCHNZYFF-JTQLQIEISA-N 1 1 290.754 3.344 50 30 CGEAMO C[C@@H]([NH2+]CCCC#N)c1nc(-c2ccc(Cl)cc2)no1 ZINC000097085782 392261049 /nfs/dbraw/zinc/26/10/49/392261049.db2.gz NKTIKECCHNZYFF-SNVBAGLBSA-N 1 1 290.754 3.344 50 30 CGEAMO CNC(=O)c1ccc(NC(=[NH+]C(C)C)c2ccccc2)cc1 ZINC000006822168 170246553 /nfs/dbraw/zinc/24/65/53/170246553.db2.gz GHZBMQSZPFXAJW-UHFFFAOYSA-N 1 1 295.386 3.313 50 30 CGEAMO Cc1ccc(C[NH+]2CCN(/N=C\c3ccccc3)CC2)cc1 ZINC000022107528 171353164 /nfs/dbraw/zinc/35/31/64/171353164.db2.gz IYLYIQZUZPGQNN-HKWRFOASSA-N 1 1 293.414 3.147 50 30 CGEAMO COc1ccc([C@H]2CCC[N@@H+]2C[C@H](C#N)CCC#N)cc1 ZINC000025227511 171451199 /nfs/dbraw/zinc/45/11/99/171451199.db2.gz KAVMDBDEUVUQQM-WMLDXEAASA-N 1 1 283.375 3.276 50 30 CGEAMO COc1ccc([C@H]2CCC[N@H+]2C[C@H](C#N)CCC#N)cc1 ZINC000025227511 171451200 /nfs/dbraw/zinc/45/12/00/171451200.db2.gz KAVMDBDEUVUQQM-WMLDXEAASA-N 1 1 283.375 3.276 50 30 CGEAMO [NH2+]=C(NOC(=O)c1cccc2ccccc21)c1ccccc1 ZINC000004682064 260016033 /nfs/dbraw/zinc/01/60/33/260016033.db2.gz GJOCCUASYPLRGF-UHFFFAOYSA-N 1 1 290.322 3.317 50 30 CGEAMO Cc1ccc(-c2ccc(C(C)(C)C#N)cc2)c(N)[nH+]1 ZINC000534585864 328315218 /nfs/dbraw/zinc/31/52/18/328315218.db2.gz QRTZKIXMFLFESG-UHFFFAOYSA-N 1 1 251.333 3.440 50 30 CGEAMO C=C(C)COc1cccc(C[NH2+][C@H](C)Cc2cc(C)[nH]n2)c1 ZINC000055060916 518618386 /nfs/dbraw/zinc/61/83/86/518618386.db2.gz QZCQEDFSQAYEPG-CQSZACIVSA-N 1 1 299.418 3.394 50 30 CGEAMO C=CCOc1ccc(Cl)cc1C[N@@H+]1CCC[C@@H](O)CC1 ZINC000820494546 800454535 /nfs/dbraw/zinc/45/45/35/800454535.db2.gz NDXNPJNFKNIFJJ-OAHLLOKOSA-N 1 1 295.810 3.252 50 30 CGEAMO N#Cc1ccc(OC2CC[NH+](Cc3cncs3)CC2)cc1 ZINC000095982895 185053648 /nfs/dbraw/zinc/05/36/48/185053648.db2.gz ORILZYDLMUEVEP-UHFFFAOYSA-N 1 1 299.399 3.058 50 30 CGEAMO COc1ccc([C@H]2CCC[N@@H+]2C[C@@H](C#N)CCC#N)cc1 ZINC000105757911 186070559 /nfs/dbraw/zinc/07/05/59/186070559.db2.gz KAVMDBDEUVUQQM-RHSMWYFYSA-N 1 1 283.375 3.276 50 30 CGEAMO COc1ccc([C@H]2CCC[N@H+]2C[C@@H](C#N)CCC#N)cc1 ZINC000105757911 186070561 /nfs/dbraw/zinc/07/05/61/186070561.db2.gz KAVMDBDEUVUQQM-RHSMWYFYSA-N 1 1 283.375 3.276 50 30 CGEAMO N#Cc1cccc(C[N@H+]2CCCC[C@@H]2CCn2cccn2)c1 ZINC000065374348 369670418 /nfs/dbraw/zinc/67/04/18/369670418.db2.gz RJAQAEKOUFCCOO-GOSISDBHSA-N 1 1 294.402 3.200 50 30 CGEAMO N#CCCCC[N@@H+]1CCC[C@H]1C[C@@H](O)c1ccccc1 ZINC000076107618 369930896 /nfs/dbraw/zinc/93/08/96/369930896.db2.gz HSSVFUURTMJIRB-DLBZAZTESA-N 1 1 272.392 3.268 50 30 CGEAMO COc1ccccc1C[C@@H]1CCC[N@@H+]1C[C@@H](C#N)CCC#N ZINC000195530197 376111969 /nfs/dbraw/zinc/11/19/69/376111969.db2.gz 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CC(C)C[N@@H+](CCC(=O)Nc1sccc1C#N)C1CC1 ZINC000032777927 368944506 /nfs/dbraw/zinc/94/45/06/368944506.db2.gz XUACTJNLEAVWOK-UHFFFAOYSA-N 1 1 291.420 3.069 50 30 CGEAMO C[N@@H+](CCc1ccc([N+](=O)[O-])cc1)Cc1cccc(C#N)c1 ZINC000052580250 369468271 /nfs/dbraw/zinc/46/82/71/369468271.db2.gz CJRKONIDNNYVEX-UHFFFAOYSA-N 1 1 295.342 3.141 50 30 CGEAMO N#Cc1cccc(C[NH+]2CCN(c3ccccc3F)CC2)c1 ZINC000057369347 369536035 /nfs/dbraw/zinc/53/60/35/369536035.db2.gz FJXAVOVGBNUSGT-UHFFFAOYSA-N 1 1 295.361 3.020 50 30 CGEAMO N#Cc1ccc(OCC[N@@H+]2CCC[C@@H](C(F)(F)F)C2)cc1 ZINC000065564787 369684092 /nfs/dbraw/zinc/68/40/92/369684092.db2.gz NKKPMTFIXGOCND-CYBMUJFWSA-N 1 1 298.308 3.211 50 30 CGEAMO CC1(C)CC(=O)/C(=C\c2ccc(C=O)s2)C(C)(C)[NH2+]1 ZINC000074934078 369891792 /nfs/dbraw/zinc/89/17/92/369891792.db2.gz JDNAZSVGVVSLGN-KPKJPENVSA-N 1 1 277.389 3.064 50 30 CGEAMO C[C@@H](C=O)[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000100021553 370270686 /nfs/dbraw/zinc/27/06/86/370270686.db2.gz GFYXFRCVQSKSDO-HNNXBMFYSA-N 1 1 253.345 3.276 50 30 CGEAMO C(=[NH+]C1=NN(c2ccccc2)CC1)N1CCCCCC1 ZINC000252679371 377649717 /nfs/dbraw/zinc/64/97/17/377649717.db2.gz LKARMJNQURVDRN-UHFFFAOYSA-N 1 1 270.380 3.115 50 30 CGEAMO C=CCOC[C@H](O)C[N@@H+](Cc1ccc(C)cc1C)C(C)C ZINC000036098906 391975902 /nfs/dbraw/zinc/97/59/02/391975902.db2.gz QMPARYXONLFGBF-GOSISDBHSA-N 1 1 291.435 3.077 50 30 CGEAMO C=CCn1cc(C[N@H+]2CC[C@@H]2c2cccc(OC)c2)c(C)n1 ZINC000055037211 392095610 /nfs/dbraw/zinc/09/56/10/392095610.db2.gz KHMWQGUTZTYYHP-GOSISDBHSA-N 1 1 297.402 3.333 50 30 CGEAMO C=CCn1cc(C[N@@H+]2CC[C@@H]2c2cccc(OC)c2)c(C)n1 ZINC000055037211 392095614 /nfs/dbraw/zinc/09/56/14/392095614.db2.gz KHMWQGUTZTYYHP-GOSISDBHSA-N 1 1 297.402 3.333 50 30 CGEAMO C[C@H](NC(=O)C[NH2+][C@@H]1CCC[C@H]1C#N)c1cccs1 ZINC000328593484 392676567 /nfs/dbraw/zinc/67/65/67/392676567.db2.gz ATTZSHHGFOXELW-SDDRHHMPSA-N 1 1 277.393 3.047 50 30 CGEAMO C=C(C)C[N@H+](CC)Cc1cc(OC)c(OC)c(OC)c1 ZINC000004987733 170049719 /nfs/dbraw/zinc/04/97/19/170049719.db2.gz KDVNQTQPTMIYEO-UHFFFAOYSA-N 1 1 279.380 3.110 50 30 CGEAMO C[C@H](C(=O)Nc1cccc(C#N)c1)[N@H+](C)Cc1ccccc1 ZINC000007380666 170281323 /nfs/dbraw/zinc/28/13/23/170281323.db2.gz XBLOZOMQWBPUFD-CQSZACIVSA-N 1 1 293.370 3.017 50 30 CGEAMO C[C@H](C(=O)Nc1cccc(C#N)c1)[N@@H+](C)Cc1ccccc1 ZINC000007380666 170281325 /nfs/dbraw/zinc/28/13/25/170281325.db2.gz XBLOZOMQWBPUFD-CQSZACIVSA-N 1 1 293.370 3.017 50 30 CGEAMO C[C@@H](C(=O)Nc1ccc(C#N)c(Cl)c1)[NH+]1CCCCC1 ZINC000008119017 170319737 /nfs/dbraw/zinc/31/97/37/170319737.db2.gz HRDBWSZKYXJJQO-NSHDSACASA-N 1 1 291.782 3.025 50 30 CGEAMO C=CCn1c2ccccc2n(CCOc2ccccc2)c1=[NH2+] ZINC000020130356 171019689 /nfs/dbraw/zinc/01/96/89/171019689.db2.gz OAOXICYCKROBGC-UHFFFAOYSA-N 1 1 293.370 3.187 50 30 CGEAMO COc1ccc(C[N@H+](C)Cc2cc(C#N)ccc2F)cc1 ZINC000022515149 171389790 /nfs/dbraw/zinc/38/97/90/171389790.db2.gz IQQITUSGUWRYND-UHFFFAOYSA-N 1 1 284.334 3.338 50 30 CGEAMO COc1ccc(C[N@@H+](C)Cc2cc(C#N)ccc2F)cc1 ZINC000022515149 171389791 /nfs/dbraw/zinc/38/97/91/171389791.db2.gz IQQITUSGUWRYND-UHFFFAOYSA-N 1 1 284.334 3.338 50 30 CGEAMO C=C(Cl)C[N@H+](C)C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000096452804 526884490 /nfs/dbraw/zinc/88/44/90/526884490.db2.gz ZGHPCMMUGMLHPW-UHFFFAOYSA-N 1 1 288.819 3.070 50 30 CGEAMO C=CC[C@@H]1C=CC[C@@H](CC=C)[N@@H+]1Cc1cnn(C)c1C ZINC001506415617 937989879 /nfs/dbraw/zinc/98/98/79/937989879.db2.gz ZEKPSUUJVBRWRF-IAGOWNOFSA-N 1 1 271.408 3.380 50 30 CGEAMO C[C@@]1(C#N)CCC[N@@H+](CCCOCc2ccccc2)C1 ZINC000612473234 348521967 /nfs/dbraw/zinc/52/19/67/348521967.db2.gz WXENFFUOGCQQCP-KRWDZBQOSA-N 1 1 272.392 3.219 50 30 CGEAMO CN(CCC#N)CC1(C)CC[NH+](Cc2ccccc2)CC1 ZINC000095351043 370177660 /nfs/dbraw/zinc/17/76/60/370177660.db2.gz SNTMAOYMNBPYGS-UHFFFAOYSA-N 1 1 285.435 3.134 50 30 CGEAMO C[C@H]1CC[N@@H+](CCCOc2ccccc2C#N)C[C@H]1C ZINC000103408259 370328206 /nfs/dbraw/zinc/32/82/06/370328206.db2.gz PAWRRFRKPOTTGM-LSDHHAIUSA-N 1 1 272.392 3.305 50 30 CGEAMO Cc1[nH]c2ccccc2c1CCNC(=O)[C@@H]1C[N@H+](C)C[C@@H]1C ZINC000328594816 374368475 /nfs/dbraw/zinc/36/84/75/374368475.db2.gz CCNOAHKPOREEHA-BLLLJJGKSA-N 1 1 299.418 3.173 50 30 CGEAMO CCc1[nH+]ccn1[C@@H]1CCCN(c2ccc(F)cc2C#N)C1 ZINC000266363581 378020385 /nfs/dbraw/zinc/02/03/85/378020385.db2.gz KXBNSZXXTYKRBB-OAHLLOKOSA-N 1 1 298.365 3.298 50 30 CGEAMO CC[N@H+]1CCC[C@H]1CN1CCC(C#N)(c2ccccc2)CC1 ZINC000299794383 328298579 /nfs/dbraw/zinc/29/85/79/328298579.db2.gz IPXCEBZFKVYTHZ-SFHVURJKSA-N 1 1 297.446 3.028 50 30 CGEAMO C=CCC1([NH2+]Cc2ccccc2)CCN(CC)CC1 ZINC000068728339 518691196 /nfs/dbraw/zinc/69/11/96/518691196.db2.gz WPVUQERBZHTOEV-UHFFFAOYSA-N 1 1 258.409 3.207 50 30 CGEAMO C=C[C@@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccccc21 ZINC000000001154 574410925 /nfs/dbraw/zinc/41/09/25/574410925.db2.gz KMPWYEUPVWOPIM-WXRFYESLSA-N 1 1 294.398 3.165 50 30 endogenous,in-man CGEAMO CC[C@H]1C=CC[N@H+]1Cc1ccc(C#CC(C)(C)O)s1 ZINC000952969130 615877052 /nfs/dbraw/zinc/87/70/52/615877052.db2.gz SBXMIUTVBRFJBY-ZDUSSCGKSA-N 1 1 275.417 3.021 50 30 CGEAMO CN(C)c1ccc(C=[NH+]Nc2ccccc2)cc1[N+](=O)[O-] ZINC000004750909 529774955 /nfs/dbraw/zinc/77/49/55/529774955.db2.gz NFAMXXQBELSZBJ-LFIBNONCSA-N 1 1 284.319 3.107 50 30 CGEAMO [NH2+]=C(NOC(=O)CC1CCCCC1)c1ccc(Cl)cc1 ZINC000004802472 344860097 /nfs/dbraw/zinc/86/00/97/344860097.db2.gz LCCIRESDTQRNPV-UHFFFAOYSA-N 1 1 294.782 3.474 50 30 CGEAMO N#Cc1cccc(C[N@H+]2CCC[C@@H]2c2ccc[nH]2)c1 ZINC000044966199 369271918 /nfs/dbraw/zinc/27/19/18/369271918.db2.gz PGWUUCBDZYGBRL-MRXNPFEDSA-N 1 1 251.333 3.223 50 30 CGEAMO N#CCSCCC[N@H+]1CCC[C@@H]1C1CCCC1 ZINC000074982081 369892963 /nfs/dbraw/zinc/89/29/63/369892963.db2.gz MKOCTTAEOWJFRR-CQSZACIVSA-N 1 1 252.427 3.288 50 30 CGEAMO COc1ccccc1C[C@H]1CCC[N@@H+]1C[C@H](C#N)CCC#N ZINC000079031455 369959697 /nfs/dbraw/zinc/95/96/97/369959697.db2.gz UUUOJHWMNGLGBZ-DOTOQJQBSA-N 1 1 297.402 3.146 50 30 CGEAMO COc1ccccc1C[C@H]1CCC[N@H+]1C[C@H](C#N)CCC#N ZINC000079031455 369959702 /nfs/dbraw/zinc/95/97/02/369959702.db2.gz UUUOJHWMNGLGBZ-DOTOQJQBSA-N 1 1 297.402 3.146 50 30 CGEAMO CC[N@@H+](Cc1ccc(OC)c(Cl)c1)C[C@@H](C)C#N ZINC000089969254 370053840 /nfs/dbraw/zinc/05/38/40/370053840.db2.gz HYMLUTCBJGPRLV-NSHDSACASA-N 1 1 266.772 3.330 50 30 CGEAMO CC[N@H+](Cc1ccc(OC)c(Cl)c1)C[C@@H](C)C#N ZINC000089969254 370053845 /nfs/dbraw/zinc/05/38/45/370053845.db2.gz HYMLUTCBJGPRLV-NSHDSACASA-N 1 1 266.772 3.330 50 30 CGEAMO CC[N@@H+](Cc1ccccc1C#N)[C@@H]1CCOC(C)(C)C1 ZINC000097307438 370238443 /nfs/dbraw/zinc/23/84/43/370238443.db2.gz KCMYEMXMNCBEIP-MRXNPFEDSA-N 1 1 272.392 3.338 50 30 CGEAMO COc1cccc(C2CC[NH+]([C@@H](C)CC#N)CC2)c1 ZINC000194875490 533442160 /nfs/dbraw/zinc/44/21/60/533442160.db2.gz AFSFCIGNCSUPAE-ZDUSSCGKSA-N 1 1 258.365 3.177 50 30 CGEAMO Cn1cccc1[C@H]1CCC[N@@H+]1Cc1cc(C#N)ccc1F ZINC000040040820 174184080 /nfs/dbraw/zinc/18/40/80/174184080.db2.gz QDJOWASGRWWEKV-QGZVFWFLSA-N 1 1 283.350 3.373 50 30 CGEAMO Cn1cccc1[C@H]1CCC[N@H+]1Cc1cc(C#N)ccc1F ZINC000040040820 174184083 /nfs/dbraw/zinc/18/40/83/174184083.db2.gz QDJOWASGRWWEKV-QGZVFWFLSA-N 1 1 283.350 3.373 50 30 CGEAMO Cc1nn(C)c(C)c1[C@@H]1CCC[N@H+]1Cc1ccc(C#N)cc1 ZINC000071876651 176285328 /nfs/dbraw/zinc/28/53/28/176285328.db2.gz PFKMGBXUSGFUJY-KRWDZBQOSA-N 1 1 294.402 3.246 50 30 CGEAMO C=CCc1ccc(O[C@@]23CC[N@@H+](C2)CCC3)c(OC)c1 ZINC000067934876 260168827 /nfs/dbraw/zinc/16/88/27/260168827.db2.gz YBVOLCHNVREFND-KRWDZBQOSA-N 1 1 273.376 3.041 50 30 CGEAMO Cc1ccc([C@H]2CSCC[N@H+]2CCCCC#N)o1 ZINC000096441669 230372829 /nfs/dbraw/zinc/37/28/29/230372829.db2.gz UZRFTWYAOMPRRG-CYBMUJFWSA-N 1 1 264.394 3.372 50 30 CGEAMO N#CCCN1CCC[C@@H]1[C@H]1CCC[N@H+]1Cc1ccccc1 ZINC000247704389 346372633 /nfs/dbraw/zinc/37/26/33/346372633.db2.gz CHGXEVRQFKERKR-QZTJIDSGSA-N 1 1 283.419 3.029 50 30 CGEAMO Cc1cccc(C(=[NH2+])NOC(=O)c2cccc(Cl)c2)c1 ZINC000004907473 368560595 /nfs/dbraw/zinc/56/05/95/368560595.db2.gz LZGOACGLLJXHQX-UHFFFAOYSA-N 1 1 288.734 3.126 50 30 CGEAMO [NH2+]=C1NC(=Nc2ccc(Cl)cc2)c2ccccc21 ZINC000012360526 368609507 /nfs/dbraw/zinc/60/95/07/368609507.db2.gz MFOOGZWOWXURTC-UHFFFAOYSA-N 1 1 255.708 3.137 50 30 CGEAMO N#Cc1ccc(OCC[N@H+]2CCc3sccc3C2)cc1 ZINC000057869556 369548112 /nfs/dbraw/zinc/54/81/12/369548112.db2.gz NRHOQNDVERTKLW-UHFFFAOYSA-N 1 1 284.384 3.057 50 30 CGEAMO N#Cc1ccc(OCC[N@@H+]2CCC[C@H](C(F)(F)F)C2)cc1 ZINC000058889071 369576906 /nfs/dbraw/zinc/57/69/06/369576906.db2.gz NKKPMTFIXGOCND-ZDUSSCGKSA-N 1 1 298.308 3.211 50 30 CGEAMO C=CC(=O)NC[C@@H]1CCC[N@H+](C)[C@@H]1c1cccs1 ZINC000328598788 374368532 /nfs/dbraw/zinc/36/85/32/374368532.db2.gz OLQQOAAWMYTSLI-FZMZJTMJSA-N 1 1 264.394 3.274 50 30 CGEAMO Cc1sc(NC(=O)C[NH+]2CCCCCC2)c(C#N)c1C ZINC000006500441 170207795 /nfs/dbraw/zinc/20/77/95/170207795.db2.gz FSPSGZVVZOQDSM-UHFFFAOYSA-N 1 1 291.420 3.051 50 30 CGEAMO C[N@@H+](Cc1ccc(F)cc1)Cc1ccc(C#N)cc1 ZINC000040161709 174196054 /nfs/dbraw/zinc/19/60/54/174196054.db2.gz VVOVIVCGVNTIKW-UHFFFAOYSA-N 1 1 254.308 3.329 50 30 CGEAMO CC(C)[N@@H+](Cc1ccc(C#N)cc1F)C1CCOCC1 ZINC000077323731 177253547 /nfs/dbraw/zinc/25/35/47/177253547.db2.gz LLLFBKOVPSFEKL-UHFFFAOYSA-N 1 1 276.355 3.087 50 30 CGEAMO N#CCC[C@@H](C#N)C[N@@H+]1CCC[C@@H]1c1ccccc1 ZINC000025305926 303154585 /nfs/dbraw/zinc/15/45/85/303154585.db2.gz ITRJJZPOTPDQDP-GOEBONIOSA-N 1 1 253.349 3.267 50 30 CGEAMO N#CCC[C@@H](C#N)C[N@H+]1CCC[C@@H]1c1ccccc1 ZINC000025305926 303154588 /nfs/dbraw/zinc/15/45/88/303154588.db2.gz ITRJJZPOTPDQDP-GOEBONIOSA-N 1 1 253.349 3.267 50 30 CGEAMO CCC(O)(C#CC[N@@H+]1CCCC[C@H]1c1cccnc1)CC ZINC000055243858 521650598 /nfs/dbraw/zinc/65/05/98/521650598.db2.gz PPSRHNPMNUEENB-KRWDZBQOSA-N 1 1 286.419 3.163 50 30 biogenic CGEAMO CCC(O)(C#CC[N@H+]1CCCC[C@H]1c1cccnc1)CC ZINC000055243858 521650603 /nfs/dbraw/zinc/65/06/03/521650603.db2.gz PPSRHNPMNUEENB-KRWDZBQOSA-N 1 1 286.419 3.163 50 30 biogenic CGEAMO C=C(C)COc1ccc(NC(=O)C[NH+]2CCCCC2)cc1 ZINC000066212473 798909612 /nfs/dbraw/zinc/90/96/12/798909612.db2.gz 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N#Cc1c(C[N@H+]2CCc3ccccc3C2)cn2ccccc12 ZINC000012923825 368634970 /nfs/dbraw/zinc/63/49/70/368634970.db2.gz OGHTYLGZDUUTDC-UHFFFAOYSA-N 1 1 287.366 3.369 50 30 CGEAMO Cc1cc([C@H]2CCC[N@H+]2CCOc2cccc(C#N)c2)on1 ZINC000044975838 369271622 /nfs/dbraw/zinc/27/16/22/369271622.db2.gz JTFNJUGVMMEQSU-MRXNPFEDSA-N 1 1 297.358 3.071 50 30 CGEAMO N#CCC[N@H+](Cc1cccc2[nH]ccc21)CC1CC1 ZINC000093091596 370108708 /nfs/dbraw/zinc/10/87/08/370108708.db2.gz REOLHIFGPPPUHI-UHFFFAOYSA-N 1 1 253.349 3.294 50 30 CGEAMO C[C@@H](c1ccccn1)[N@H+](C)Cc1cc(C#N)cs1 ZINC000097113637 370227171 /nfs/dbraw/zinc/22/71/71/370227171.db2.gz JLXJQRHYZDFIHL-NSHDSACASA-N 1 1 257.362 3.208 50 30 CGEAMO C[C@@H](c1ccccn1)[N@@H+](C)Cc1cc(C#N)cs1 ZINC000097113637 370227177 /nfs/dbraw/zinc/22/71/77/370227177.db2.gz JLXJQRHYZDFIHL-NSHDSACASA-N 1 1 257.362 3.208 50 30 CGEAMO C[C@H]([NH2+]Cc1ccc(C#N)cc1F)c1cccc(O)c1 ZINC000178788986 373810290 /nfs/dbraw/zinc/81/02/90/373810290.db2.gz VRFSQQIWNPSZHJ-NSHDSACASA-N 1 1 270.307 3.254 50 30 CGEAMO CCn1cc(C[N@@H+]2C[C@@H]3CC(C)=CC[C@@H]3C2)cc1C#N ZINC000071763093 184575428 /nfs/dbraw/zinc/57/54/28/184575428.db2.gz IURVCCRAJRIDCM-CVEARBPZSA-N 1 1 269.392 3.168 50 30 CGEAMO C=CC[N@@H+](Cc1cccs1)Cc1ccc(C(N)=O)cc1 ZINC000053781693 392086163 /nfs/dbraw/zinc/08/61/63/392086163.db2.gz ZAGDJWQLYDCFJD-UHFFFAOYSA-N 1 1 286.400 3.035 50 30 CGEAMO C=CC[N@@H+](Cc1cnn(CC)c1)Cc1ccccc1C ZINC000055211650 392097093 /nfs/dbraw/zinc/09/70/93/392097093.db2.gz NLWCRLKEZJCOQF-UHFFFAOYSA-N 1 1 269.392 3.400 50 30 CGEAMO C=CC[N@H+](Cc1cnn(CC)c1)Cc1ccccc1C ZINC000055211650 392097098 /nfs/dbraw/zinc/09/70/98/392097098.db2.gz NLWCRLKEZJCOQF-UHFFFAOYSA-N 1 1 269.392 3.400 50 30 CGEAMO N#CCCCC[N@@H+]1CCC[C@H]1C[C@H](O)c1ccccc1 ZINC000076107619 392215522 /nfs/dbraw/zinc/21/55/22/392215522.db2.gz HSSVFUURTMJIRB-IRXDYDNUSA-N 1 1 272.392 3.268 50 30 CGEAMO CC1=CCC[C@H](C)[C@@H]1C[N@@H+](CCC#N)C[C@@H]1CCOC1 ZINC000225514108 393011981 /nfs/dbraw/zinc/01/19/81/393011981.db2.gz ODFYCODYORYLRZ-YESZJQIVSA-N 1 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1 275.327 3.274 50 30 CGEAMO C=C(C)C[N@H+](CC)Cc1nnc(-c2ccc(F)cc2)o1 ZINC000098068881 370262424 /nfs/dbraw/zinc/26/24/24/370262424.db2.gz BGIQBHBOWMNRKT-UHFFFAOYSA-N 1 1 275.327 3.274 50 30 CGEAMO Cc1[nH+]c2n(/N=C/c3ccccc3)c(C)c(C)n2c1C ZINC000226074407 376339597 /nfs/dbraw/zinc/33/95/97/376339597.db2.gz BSXFCGLKQPDXBH-LICLKQGHSA-N 1 1 266.348 3.252 50 30 CGEAMO Cc1cccc(N2CCC([NH+]=CN3CCCCCC3)=N2)c1 ZINC000245284154 376802951 /nfs/dbraw/zinc/80/29/51/376802951.db2.gz QCDNKMHBMBMJQT-UHFFFAOYSA-N 1 1 284.407 3.423 50 30 CGEAMO C[C@H](C(=O)Nc1ccc(C#N)cc1)[N@H+](C)Cc1cccs1 ZINC000008312981 170330283 /nfs/dbraw/zinc/33/02/83/170330283.db2.gz BBBAGNHFCIFKHB-GFCCVEGCSA-N 1 1 299.399 3.079 50 30 CGEAMO C[C@H](C(=O)Nc1ccc(C#N)cc1)[N@@H+](C)Cc1cccs1 ZINC000008312981 170330285 /nfs/dbraw/zinc/33/02/85/170330285.db2.gz BBBAGNHFCIFKHB-GFCCVEGCSA-N 1 1 299.399 3.079 50 30 CGEAMO [NH2+]=C(Nc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000008378447 170333676 /nfs/dbraw/zinc/33/36/76/170333676.db2.gz 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/nfs/dbraw/zinc/90/09/10/345900910.db2.gz NRNQVJYBJWYAOG-PBHICJAKSA-N 1 1 273.376 3.115 50 30 CGEAMO [NH3+]CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100045587 185703675 /nfs/dbraw/zinc/70/36/75/185703675.db2.gz FDIHRNYGDZQEAV-UHFFFAOYSA-N 1 1 299.083 3.049 50 30 CGEAMO N#Cc1ccc(C[N@@H+]2CC[C@H](O)C[C@H]2c2ccccc2)cc1 ZINC000602220992 347941923 /nfs/dbraw/zinc/94/19/23/347941923.db2.gz MQMSYCHVJCZZLV-OALUTQOASA-N 1 1 292.382 3.256 50 30 CGEAMO C[N@H+]1CCc2[nH]c(=S)c(C#N)c(-c3ccc(F)cc3)c2C1 ZINC000002489508 368457503 /nfs/dbraw/zinc/45/75/03/368457503.db2.gz KZBPZFRZMCHSLA-UHFFFAOYSA-N 1 1 299.374 3.036 50 30 CGEAMO Cc1cccc(C(=[NH2+])NOC(=O)c2ccc(C)c(C)c2)c1 ZINC000004913910 368560164 /nfs/dbraw/zinc/56/01/64/368560164.db2.gz QKBGYDKQSWZUNB-UHFFFAOYSA-N 1 1 282.343 3.089 50 30 CGEAMO Cc1ccccc1N[NH+]=Cc1ccc(N2CCOCC2)cc1 ZINC000004358713 368544836 /nfs/dbraw/zinc/54/48/36/368544836.db2.gz YSYHNGIAXDUQGZ-XMHGGMMESA-N 1 1 295.386 3.278 50 30 CGEAMO C[C@H]1C[N@H+](CCCOc2ccc(C#N)cc2)CC[C@@H]1C ZINC000016527144 368714823 /nfs/dbraw/zinc/71/48/23/368714823.db2.gz HWZLSEBEJBYUHX-GJZGRUSLSA-N 1 1 272.392 3.305 50 30 CGEAMO CC[N@@H+](CCOc1ccc(C#N)cc1)Cc1ccccc1 ZINC000034652382 368976839 /nfs/dbraw/zinc/97/68/39/368976839.db2.gz PXOLNZUOPJAOCZ-UHFFFAOYSA-N 1 1 280.371 3.459 50 30 CGEAMO COc1cccc(C[N@H+](C)Cc2cc(C#N)ccc2F)c1 ZINC000053899210 369489951 /nfs/dbraw/zinc/48/99/51/369489951.db2.gz FSPXBHQGJRZAFH-UHFFFAOYSA-N 1 1 284.334 3.338 50 30 CGEAMO COc1cccc(C[N@@H+](C)Cc2cc(C#N)ccc2F)c1 ZINC000053899210 369489957 /nfs/dbraw/zinc/48/99/57/369489957.db2.gz FSPXBHQGJRZAFH-UHFFFAOYSA-N 1 1 284.334 3.338 50 30 CGEAMO C[C@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)CCCCC#N ZINC000057626666 369543705 /nfs/dbraw/zinc/54/37/05/369543705.db2.gz DRYCMYZKZJEYTP-GFCCVEGCSA-N 1 1 261.325 3.281 50 30 CGEAMO C=CCCC(=O)N1CCC(CC[N@@H+]2CCCC[C@@H]2C)CC1 ZINC000095418712 370186476 /nfs/dbraw/zinc/18/64/76/370186476.db2.gz WWUUIMKUWDJXMJ-INIZCTEOSA-N 1 1 292.467 3.456 50 30 CGEAMO C=C(Cl)C[NH+]1CCC(NC(=O)Nc2ccccc2)CC1 ZINC000269574557 378238751 /nfs/dbraw/zinc/23/87/51/378238751.db2.gz BYWIRYYDAMSNQA-UHFFFAOYSA-N 1 1 293.798 3.025 50 30 CGEAMO C=CC[N@H+](Cc1ccco1)Cc1ccc2c(c1)OCCO2 ZINC000055089311 392094343 /nfs/dbraw/zinc/09/43/43/392094343.db2.gz IGRGHESULVEQBU-UHFFFAOYSA-N 1 1 285.343 3.239 50 30 CGEAMO C=CC[N@@H+](Cc1ccco1)Cc1ccc2c(c1)OCCO2 ZINC000055089311 392094346 /nfs/dbraw/zinc/09/43/46/392094346.db2.gz IGRGHESULVEQBU-UHFFFAOYSA-N 1 1 285.343 3.239 50 30 CGEAMO N#Cc1oc2ccccc2c1NC(=O)C[NH+]1CCCCCC1 ZINC000044875112 175269541 /nfs/dbraw/zinc/26/95/41/175269541.db2.gz XISPWGYLIXJNAW-UHFFFAOYSA-N 1 1 297.358 3.119 50 30 CGEAMO Cc1ccc(C=NN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000238923640 416523649 /nfs/dbraw/zinc/52/36/49/416523649.db2.gz PDLFBOJFVSJZHB-UHFFFAOYSA-N 1 1 293.414 3.147 50 30 CGEAMO CC[C@@H](C(=O)ONC(=[NH2+])c1ccccc1)c1ccccc1 ZINC000004680456 260015951 /nfs/dbraw/zinc/01/59/51/260015951.db2.gz JUSUBFHPLAZWCU-OAHLLOKOSA-N 1 1 282.343 3.044 50 30 CGEAMO C=C(C)CNC(=O)N[C@H](C)c1ccc(-n2cc[nH+]c2C)cc1 ZINC000119367556 329527769 /nfs/dbraw/zinc/52/77/69/329527769.db2.gz RBBZSGQCHFITSU-CYBMUJFWSA-N 1 1 298.390 3.117 50 30 CGEAMO C=CC[N@@H+](Cc1cc(C)nn1C)Cc1ccccc1C ZINC000055036064 518775904 /nfs/dbraw/zinc/77/59/04/518775904.db2.gz AVEBJZALJIPWJP-UHFFFAOYSA-N 1 1 269.392 3.225 50 30 CGEAMO C=CC[N@H+](Cc1cc(C)nn1C)Cc1ccccc1C ZINC000055036064 518775912 /nfs/dbraw/zinc/77/59/12/518775912.db2.gz AVEBJZALJIPWJP-UHFFFAOYSA-N 1 1 269.392 3.225 50 30 CGEAMO CC1=C2CC[N@@H+](Cc3ccccc3)C[C@H]2CCC1=O ZINC000038340153 344955576 /nfs/dbraw/zinc/95/55/76/344955576.db2.gz RSYVNHWRVIQHLV-OAHLLOKOSA-N 1 1 255.361 3.188 50 30 CGEAMO N#Cc1ccc(C[N@@H+]2CC[C@@H](O)C[C@@H]2c2ccccc2)cc1 ZINC000602220994 347942158 /nfs/dbraw/zinc/94/21/58/347942158.db2.gz MQMSYCHVJCZZLV-RTBURBONSA-N 1 1 292.382 3.256 50 30 CGEAMO CC(C)[N@@H+](CC(=O)Nc1ccc(C#N)c(Cl)c1)C1CC1 ZINC000032777894 368943814 /nfs/dbraw/zinc/94/38/14/368943814.db2.gz SJVXCRNMCDBVPF-UHFFFAOYSA-N 1 1 291.782 3.023 50 30 CGEAMO C[N@@H+](CCCC#N)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O ZINC000052638601 369470056 /nfs/dbraw/zinc/47/00/56/369470056.db2.gz FGQCPQXNILTERB-UONOGXRCSA-N 1 1 299.201 3.187 50 30 CGEAMO C[C@@H]1CC[N@@H+](CCCCC#N)CCN1Cc1ccccc1 ZINC000076120093 369932240 /nfs/dbraw/zinc/93/22/40/369932240.db2.gz VXRLLNPHXMJAND-QGZVFWFLSA-N 1 1 285.435 3.277 50 30 CGEAMO C[C@@H]1CCN(CCCCC#N)CC[N@@H+]1Cc1ccccc1 ZINC000076120093 369932242 /nfs/dbraw/zinc/93/22/42/369932242.db2.gz VXRLLNPHXMJAND-QGZVFWFLSA-N 1 1 285.435 3.277 50 30 CGEAMO C[C@@H]1CCN(CCCCC#N)CC[N@H+]1Cc1ccccc1 ZINC000076120093 369932244 /nfs/dbraw/zinc/93/22/44/369932244.db2.gz VXRLLNPHXMJAND-QGZVFWFLSA-N 1 1 285.435 3.277 50 30 CGEAMO N#Cc1ccccc1OCC[N@H+]1CCc2sccc2C1 ZINC000097094340 370223233 /nfs/dbraw/zinc/22/32/33/370223233.db2.gz HIRYPWNGBOOTOT-UHFFFAOYSA-N 1 1 284.384 3.057 50 30 CGEAMO COc1ccc(C#N)cc1C[N@H+](Cc1ccncc1)C1CC1 ZINC000093221759 541980683 /nfs/dbraw/zinc/98/06/83/541980683.db2.gz KGTSIBNXFLIAKI-UHFFFAOYSA-N 1 1 293.370 3.126 50 30 CGEAMO COc1ccc(C#N)cc1C[N@@H+](Cc1ccncc1)C1CC1 ZINC000093221759 541980687 /nfs/dbraw/zinc/98/06/87/541980687.db2.gz KGTSIBNXFLIAKI-UHFFFAOYSA-N 1 1 293.370 3.126 50 30 CGEAMO C[C@@H](C(=O)Nc1ccc(C#N)cc1)[N@H+](C)Cc1cccs1 ZINC000008312979 170330186 /nfs/dbraw/zinc/33/01/86/170330186.db2.gz BBBAGNHFCIFKHB-LBPRGKRZSA-N 1 1 299.399 3.079 50 30 CGEAMO C[C@@H](C(=O)Nc1ccc(C#N)cc1)[N@@H+](C)Cc1cccs1 ZINC000008312979 170330188 /nfs/dbraw/zinc/33/01/88/170330188.db2.gz BBBAGNHFCIFKHB-LBPRGKRZSA-N 1 1 299.399 3.079 50 30 CGEAMO CC[C@@H](C(=O)ONC(=[NH2+])c1cccc(C)c1)c1ccccc1 ZINC000018172971 260111895 /nfs/dbraw/zinc/11/18/95/260111895.db2.gz FCBTXBRZZOVROK-MRXNPFEDSA-N 1 1 296.370 3.352 50 30 CGEAMO N#CCC[C@@H](C#N)C[N@H+]1CCCC2(CCCCC2)C1 ZINC000071902824 303154440 /nfs/dbraw/zinc/15/44/40/303154440.db2.gz HLOOUQRUCANFAW-HNNXBMFYSA-N 1 1 259.397 3.476 50 30 CGEAMO CC(C)[N@H+](CCC#N)Cc1ccc(-c2cnn(C)c2)s1 ZINC000559067598 327139853 /nfs/dbraw/zinc/13/98/53/327139853.db2.gz CKESRDAMVYSBLJ-UHFFFAOYSA-N 1 1 288.420 3.273 50 30 CGEAMO CC(C)[N@@H+](CCC#N)Cc1ccc(-c2cnn(C)c2)s1 ZINC000559067598 327139854 /nfs/dbraw/zinc/13/98/54/327139854.db2.gz CKESRDAMVYSBLJ-UHFFFAOYSA-N 1 1 288.420 3.273 50 30 CGEAMO C[C@@H](c1ccncc1)[N@H+](C)Cc1ccc(C#N)cc1F ZINC000095977277 185052090 /nfs/dbraw/zinc/05/20/90/185052090.db2.gz MGVCSQUTBDEOOY-LBPRGKRZSA-N 1 1 269.323 3.285 50 30 CGEAMO C[C@@H](c1ccncc1)[N@@H+](C)Cc1ccc(C#N)cc1F ZINC000095977277 185052092 /nfs/dbraw/zinc/05/20/92/185052092.db2.gz MGVCSQUTBDEOOY-LBPRGKRZSA-N 1 1 269.323 3.285 50 30 CGEAMO C[C@@H]1C[C@](CC#N)(Cc2ccccc2)[C@H](C)C[N@H+]1C ZINC000004006540 368525543 /nfs/dbraw/zinc/52/55/43/368525543.db2.gz RNTBUEWRNSUQKM-BFYDXBDKSA-N 1 1 256.393 3.489 50 30 CGEAMO CC[N@@H+](Cc1ccc(C#N)cc1)Cc1ccc2c(c1)OCO2 ZINC000011351386 368590386 /nfs/dbraw/zinc/59/03/86/368590386.db2.gz JVSXBKOMGLZKJL-UHFFFAOYSA-N 1 1 294.354 3.309 50 30 CGEAMO COc1ccc(C[N@@H+](C)Cc2ccc(C#N)cc2)c(OC)c1 ZINC000015298219 368693629 /nfs/dbraw/zinc/69/36/29/368693629.db2.gz BGRQIOWKJKYSQJ-UHFFFAOYSA-N 1 1 296.370 3.207 50 30 CGEAMO N#Cc1c(F)cccc1OC[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000055282497 369513699 /nfs/dbraw/zinc/51/36/99/369513699.db2.gz HYQUERPOZUUPEA-XJKSGUPXSA-N 1 1 288.366 3.341 50 30 CGEAMO CC(C)(O)CCc1ccc(C[N@@H+]2CCC[C@@H](C#N)C2)cc1 ZINC000072410030 369817205 /nfs/dbraw/zinc/81/72/05/369817205.db2.gz JICCCJHZQYINFZ-KRWDZBQOSA-N 1 1 286.419 3.126 50 30 CGEAMO CC(C)(O)CCc1ccc(C[N@H+]2CCC[C@@H](C#N)C2)cc1 ZINC000072410030 369817210 /nfs/dbraw/zinc/81/72/10/369817210.db2.gz JICCCJHZQYINFZ-KRWDZBQOSA-N 1 1 286.419 3.126 50 30 CGEAMO C=CCCC(=O)N[C@@H]1CC[N@@H+](Cc2ccccc2)[C@H](C)C1 ZINC000079558302 369971563 /nfs/dbraw/zinc/97/15/63/369971563.db2.gz OLKHVIWAARTYGR-NVXWUHKLSA-N 1 1 286.419 3.122 50 30 CGEAMO N#Cc1cc(C[N@@H+](Cc2ccco2)C2CCCC2)ccn1 ZINC000089797726 370047129 /nfs/dbraw/zinc/04/71/29/370047129.db2.gz UNGOZGKMVAMJSS-UHFFFAOYSA-N 1 1 281.359 3.491 50 30 CGEAMO C=CCn1c2ccccc2n(CCc2ccccc2)c1=[NH2+] ZINC000112007438 370409129 /nfs/dbraw/zinc/40/91/29/370409129.db2.gz NNERDVZNNFQVKX-UHFFFAOYSA-N 1 1 277.371 3.351 50 30 CGEAMO C=CCC[C@@H](O)C[N@H+]1CCC[C@@H](n2cnc3ccccc32)C1 ZINC000222103923 376229439 /nfs/dbraw/zinc/22/94/39/376229439.db2.gz SBBYKYMUZVXOCF-HZPDHXFCSA-N 1 1 299.418 3.000 50 30 CGEAMO C=CC[NH+](CC=C)Cc1c(C)[nH]c2ccccc2c1=O ZINC000008700911 170346776 /nfs/dbraw/zinc/34/67/76/170346776.db2.gz PKMKEMIYJSQJSE-UHFFFAOYSA-N 1 1 268.360 3.423 50 30 biogenic CGEAMO C[C@@H]1C[C@@H]([NH2+]CC2(CCC#N)CCCCC2)CCN1C ZINC000585118602 799677995 /nfs/dbraw/zinc/67/79/95/799677995.db2.gz VORAXKZARBXOOS-CVEARBPZSA-N 1 1 277.456 3.313 50 30 CGEAMO CCC[C@](C)(O)C#CC[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000005808158 344863038 /nfs/dbraw/zinc/86/30/38/344863038.db2.gz IUAFISYSOJMBMP-ROUUACIJSA-N 1 1 286.419 3.163 50 30 biogenic CGEAMO CCC[C@](C)(O)C#CC[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000005808158 344863039 /nfs/dbraw/zinc/86/30/39/344863039.db2.gz IUAFISYSOJMBMP-ROUUACIJSA-N 1 1 286.419 3.163 50 30 biogenic CGEAMO Cc1csc([C@@H](C)[NH2+]Cc2ccc(F)c(C#N)c2)n1 ZINC000097112115 185536894 /nfs/dbraw/zinc/53/68/94/185536894.db2.gz OATCLKWNUGWJKQ-SNVBAGLBSA-N 1 1 275.352 3.313 50 30 CGEAMO CC[C@@H](CC#N)[NH2+]Cc1ccc(Br)s1 ZINC000038018718 369142505 /nfs/dbraw/zinc/14/25/05/369142505.db2.gz IWDKFDKCGNIPLI-QMMMGPOBSA-N 1 1 273.199 3.292 50 30 CGEAMO CCC[N@@H+](Cc1cc(C)no1)Cc1ccc(C#N)cc1 ZINC000047740217 369326450 /nfs/dbraw/zinc/32/64/50/369326450.db2.gz MYCPWVJZFCUXSQ-UHFFFAOYSA-N 1 1 269.348 3.267 50 30 CGEAMO N#CCCN1CCC[C@H]1[C@@H]1CCC[N@H+]1Cc1ccccc1 ZINC000065606301 369685421 /nfs/dbraw/zinc/68/54/21/369685421.db2.gz CHGXEVRQFKERKR-ROUUACIJSA-N 1 1 283.419 3.029 50 30 CGEAMO C=CCCC(=O)N[C@H]1CC[N@@H+](Cc2ccccc2)[C@H](C)C1 ZINC000079558313 369971845 /nfs/dbraw/zinc/97/18/45/369971845.db2.gz OLKHVIWAARTYGR-WBVHZDCISA-N 1 1 286.419 3.122 50 30 CGEAMO CC(C)[C@@](C)(C#N)NC(=O)C[N@H+](C)Cc1ccccc1 ZINC000082068185 369998541 /nfs/dbraw/zinc/99/85/41/369998541.db2.gz UYALWYYJKQHAAJ-MRXNPFEDSA-N 1 1 273.380 3.013 50 30 CGEAMO CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+](C)Cc1ccccc1 ZINC000082068185 369998543 /nfs/dbraw/zinc/99/85/43/369998543.db2.gz UYALWYYJKQHAAJ-MRXNPFEDSA-N 1 1 273.380 3.013 50 30 CGEAMO N#Cc1ccc(C[N@@H+]2CCC[C@@H](C(F)(F)F)C2)cc1 ZINC000097073449 370222462 /nfs/dbraw/zinc/22/24/62/370222462.db2.gz TUFWMAXFCILNMH-CYBMUJFWSA-N 1 1 268.282 3.333 50 30 CGEAMO CCC[N@H+](CC#Cc1ccccc1)Cc1ccc(OC)nc1 ZINC000055404726 392097429 /nfs/dbraw/zinc/09/74/29/392097429.db2.gz BXDMOAFWWNENBE-UHFFFAOYSA-N 1 1 294.398 3.354 50 30 CGEAMO CCC[N@@H+](CC#Cc1ccccc1)Cc1ccc(OC)nc1 ZINC000055404726 392097435 /nfs/dbraw/zinc/09/74/35/392097435.db2.gz BXDMOAFWWNENBE-UHFFFAOYSA-N 1 1 294.398 3.354 50 30 CGEAMO C[C@H](c1ccccc1)[N@H+](C)CC(=O)Nc1ccc(C#N)cc1 ZINC000009690719 170384119 /nfs/dbraw/zinc/38/41/19/170384119.db2.gz AOWHGQZWQNRCBR-CQSZACIVSA-N 1 1 293.370 3.190 50 30 CGEAMO C[C@H](c1ccccc1)[N@@H+](C)CC(=O)Nc1ccc(C#N)cc1 ZINC000009690719 170384121 /nfs/dbraw/zinc/38/41/21/170384121.db2.gz AOWHGQZWQNRCBR-CQSZACIVSA-N 1 1 293.370 3.190 50 30 CGEAMO C[C@@H](c1ccccc1)[N@H+](C)CC(=O)Nc1ccc(C#N)cc1 ZINC000009690718 170384145 /nfs/dbraw/zinc/38/41/45/170384145.db2.gz AOWHGQZWQNRCBR-AWEZNQCLSA-N 1 1 293.370 3.190 50 30 CGEAMO C[C@@H](c1ccccc1)[N@@H+](C)CC(=O)Nc1ccc(C#N)cc1 ZINC000009690718 170384146 /nfs/dbraw/zinc/38/41/46/170384146.db2.gz AOWHGQZWQNRCBR-AWEZNQCLSA-N 1 1 293.370 3.190 50 30 CGEAMO CC(=O)c1ccc(N=C2[NH+]=C(N(C)C)c3ccccc32)cc1 ZINC000016711863 170710599 /nfs/dbraw/zinc/71/05/99/170710599.db2.gz DVDPQZVGOGJVPW-ZPHPHTNESA-N 1 1 291.354 3.289 50 30 CGEAMO C=C(C)C[N@@H+](CC)C[C@H](O)c1ccc(Cl)cc1 ZINC000040050361 174184896 /nfs/dbraw/zinc/18/48/96/174184896.db2.gz NIHNHQKQMBVIAK-AWEZNQCLSA-N 1 1 253.773 3.271 50 30 CGEAMO CCn1cc(C[N@H+]2CCC[C@@H]2c2ccccn2)cc1C#N ZINC000072152760 176327335 /nfs/dbraw/zinc/32/73/35/176327335.db2.gz YJZVSNDDXNBXTR-QGZVFWFLSA-N 1 1 280.375 3.112 50 30 CGEAMO C[C@@H]1C[C@@](CC#N)(Cc2ccccc2)[C@H](C)C[N@H+]1C ZINC000004006538 274397951 /nfs/dbraw/zinc/39/79/51/274397951.db2.gz RNTBUEWRNSUQKM-INMHGKMJSA-N 1 1 256.393 3.489 50 30 CGEAMO C[C@H]1C[C@@H]([NH2+]CC2(CCC#N)CCCCC2)CCN1C ZINC000585118603 799678169 /nfs/dbraw/zinc/67/81/69/799678169.db2.gz VORAXKZARBXOOS-HOTGVXAUSA-N 1 1 277.456 3.313 50 30 CGEAMO C=CCC[C@H](O)C[N@H+]1CCC[C@H](c2c[nH]c3ncccc23)C1 ZINC000585133582 799679063 /nfs/dbraw/zinc/67/90/63/799679063.db2.gz MMMFPBDBPOIVKE-GJZGRUSLSA-N 1 1 299.418 3.069 50 30 CGEAMO C[C@@]1(C#N)CCC[N@@H+](Cc2cccc3cc[nH]c32)C1 ZINC000612407058 348517625 /nfs/dbraw/zinc/51/76/25/348517625.db2.gz YKRWBMTWGJEYIF-INIZCTEOSA-N 1 1 253.349 3.294 50 30 CGEAMO CC(C)[N@@H+](C)CC#CC(O)(c1ccccc1)c1ccccc1 ZINC000002481755 368455456 /nfs/dbraw/zinc/45/54/56/368455456.db2.gz XJSGWHDXBKMGSY-UHFFFAOYSA-N 1 1 293.410 3.266 50 30 CGEAMO C[N@@H+](CCC(=O)Nc1ccc(C#N)cc1)Cc1cccs1 ZINC000012938060 368635515 /nfs/dbraw/zinc/63/55/15/368635515.db2.gz AMOISJUPVXHDBB-UHFFFAOYSA-N 1 1 299.399 3.080 50 30 CGEAMO N#CCCCC[N@@H+]1CCC[C@@H]1C[C@H](O)c1ccccc1 ZINC000076107623 369930677 /nfs/dbraw/zinc/93/06/77/369930677.db2.gz HSSVFUURTMJIRB-SJORKVTESA-N 1 1 272.392 3.268 50 30 CGEAMO C[N@H+]1CCCC2(CC[NH+](Cc3ccc(C#N)cc3)CC2)CC1 ZINC000215990900 376154895 /nfs/dbraw/zinc/15/48/95/376154895.db2.gz HDHGPXJQFAEYKP-UHFFFAOYSA-N 1 1 297.446 3.256 50 30 CGEAMO Cc1c(C[N@@H+](C)[C@@H](c2ccccn2)C2CC2)cc(C#N)n1C ZINC000952974274 636774730 /nfs/dbraw/zinc/77/47/30/636774730.db2.gz VNROOWRPEIRYBZ-GOSISDBHSA-N 1 1 294.402 3.183 50 30 CGEAMO CN(C)c1ccc(C=[NH+]NC(=S)Nc2ccccc2)cc1 ZINC000017041021 344886854 /nfs/dbraw/zinc/88/68/54/344886854.db2.gz HBLLYJOWYYMLSE-UHFFFAOYSA-N 1 1 298.415 3.073 50 30 CGEAMO Cc1ccc(/C=N/N2CC[NH+](Cc3ccc(C)cc3)CC2)o1 ZINC000019879146 368773585 /nfs/dbraw/zinc/77/35/85/368773585.db2.gz JMMGWVXQMRHZPA-CPNJWEJPSA-N 1 1 297.402 3.048 50 30 CGEAMO CC1(C)CC(=O)/C(=C/c2ccc(C=O)s2)C(C)(C)[NH2+]1 ZINC000020027315 368793425 /nfs/dbraw/zinc/79/34/25/368793425.db2.gz JDNAZSVGVVSLGN-GHXNOFRVSA-N 1 1 277.389 3.064 50 30 CGEAMO Cc1ccnc(C[C@H](C)[N@@H+](C)Cc2cccc(C#N)c2)c1 ZINC000055225765 369513650 /nfs/dbraw/zinc/51/36/50/369513650.db2.gz WRVZYTNPFYWWOL-HNNXBMFYSA-N 1 1 279.387 3.325 50 30 CGEAMO CC[C@H]1CC[N@H+]1CC(=O)NCCC1=CCCCC1 ZINC000328596298 374368330 /nfs/dbraw/zinc/36/83/30/374368330.db2.gz DMUZJVLGFLTPED-AWEZNQCLSA-N 1 1 250.386 3.318 50 30 CGEAMO C[C@@H]([NH2+]Cc1ccc([N+](=O)[O-])cc1F)c1ccc(C#N)cc1 ZINC000320195689 374349776 /nfs/dbraw/zinc/34/97/76/374349776.db2.gz SQQFPOMYZIOLID-LLVKDONJSA-N 1 1 299.305 3.456 50 30 CGEAMO C[C@H](c1ccc(C#N)cc1)[N@H+]1CCC[C@@H](c2cc[nH]n2)C1 ZINC000229710657 376469432 /nfs/dbraw/zinc/46/94/32/376469432.db2.gz QTQUOGAHRNMEIH-CZUORRHYSA-N 1 1 280.375 3.222 50 30 CGEAMO C[C@H](c1ccc(C#N)cc1)[N@@H+]1CCC[C@@H](c2ccn[nH]2)C1 ZINC000229710657 376469448 /nfs/dbraw/zinc/46/94/48/376469448.db2.gz QTQUOGAHRNMEIH-CZUORRHYSA-N 1 1 280.375 3.222 50 30 CGEAMO C[C@H](c1ccc(C#N)cc1)[N@H+]1CCC[C@@H](c2ccn[nH]2)C1 ZINC000229710657 376469464 /nfs/dbraw/zinc/46/94/64/376469464.db2.gz QTQUOGAHRNMEIH-CZUORRHYSA-N 1 1 280.375 3.222 50 30 CGEAMO C[C@@H]1CCCC[N@H+]1C[C@H]1CCCN(c2ccc(C#N)nc2)C1 ZINC000253369244 377687022 /nfs/dbraw/zinc/68/70/22/377687022.db2.gz AFJULFWKRVXENH-HZPDHXFCSA-N 1 1 298.434 3.044 50 30 CGEAMO CC[C@@H](CC#N)[NH2+]Cc1cccc(Br)c1 ZINC000042418921 391986127 /nfs/dbraw/zinc/98/61/27/391986127.db2.gz RIBQMWFOAQOCEF-LBPRGKRZSA-N 1 1 267.170 3.231 50 30 CGEAMO C=CCOC[C@@H](O)C[N@@H+](Cc1ccc(C)cc1C)C(C)C ZINC000036098904 391974299 /nfs/dbraw/zinc/97/42/99/391974299.db2.gz QMPARYXONLFGBF-SFHVURJKSA-N 1 1 291.435 3.077 50 30 CGEAMO CC[C@@H](C)[N@@H+](CC#Cc1ccccc1)Cc1ccc(CO)o1 ZINC000055568775 392100783 /nfs/dbraw/zinc/10/07/83/392100783.db2.gz LWDWCGWFTZUOOP-MRXNPFEDSA-N 1 1 297.398 3.424 50 30 CGEAMO C=CC[N@@H+](Cc1ccncc1)Cc1ccc(OC)cc1 ZINC000096424616 392253692 /nfs/dbraw/zinc/25/36/92/392253692.db2.gz KCNHPFLAFHGKEK-UHFFFAOYSA-N 1 1 268.360 3.278 50 30 CGEAMO CCn1cc(C[N@H+]2CCC3(CCCC3)C2)cc1C#N ZINC000670445444 543155579 /nfs/dbraw/zinc/15/55/79/543155579.db2.gz YDXZGFNITIBCPJ-UHFFFAOYSA-N 1 1 257.381 3.146 50 30 CGEAMO [NH2+]=C(Cc1cccs1)NOC(=O)c1ccc(Cl)cc1 ZINC000004394934 230368937 /nfs/dbraw/zinc/36/89/37/230368937.db2.gz CHNSOIXGAWFJKQ-UHFFFAOYSA-N 1 1 294.763 3.073 50 30 CGEAMO C[N@@H+](CCCC#N)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O ZINC000247960749 346373162 /nfs/dbraw/zinc/37/31/62/346373162.db2.gz FGQCPQXNILTERB-ZIAGYGMSSA-N 1 1 299.201 3.187 50 30 CGEAMO C[N@@H+](CCCC#N)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O ZINC000247960747 346373194 /nfs/dbraw/zinc/37/31/94/346373194.db2.gz FGQCPQXNILTERB-KGLIPLIRSA-N 1 1 299.201 3.187 50 30 CGEAMO Cc1cc(C)[nH+]c(NC=C2C(=O)c3ccccc3C2=O)c1 ZINC000002561941 368464898 /nfs/dbraw/zinc/46/48/98/368464898.db2.gz CTGPJFRWYSVNJY-UHFFFAOYSA-N 1 1 278.311 3.073 50 30 CGEAMO CC[C@H](CC#N)[NH2+]Cc1ccc(Br)s1 ZINC000038018719 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30 CGEAMO C=C(C)C[N@@H+](CC)Cc1nnc(-c2ccccc2)o1 ZINC000048617415 392005578 /nfs/dbraw/zinc/00/55/78/392005578.db2.gz JXVHSZCDBNTOBR-UHFFFAOYSA-N 1 1 257.337 3.135 50 30 CGEAMO C=C(C)C[N@H+](CC)Cc1nnc(-c2ccccc2)o1 ZINC000048617415 392005583 /nfs/dbraw/zinc/00/55/83/392005583.db2.gz JXVHSZCDBNTOBR-UHFFFAOYSA-N 1 1 257.337 3.135 50 30 CGEAMO C=CCOC[C@@H](O)C[N@H+](CCC)Cc1cc(C)ccc1C ZINC000036097450 391974506 /nfs/dbraw/zinc/97/45/06/391974506.db2.gz YKALKONMEAUGHV-SFHVURJKSA-N 1 1 291.435 3.079 50 30 CGEAMO C[C@@H]1C[C@@](O)(C#Cc2cccc3ccccc23)[C@H](C)C[N@H+]1C ZINC000005275431 170082012 /nfs/dbraw/zinc/08/20/12/170082012.db2.gz UATGXLFLKRXZBK-QINHECLXSA-N 1 1 293.410 3.283 50 30 CGEAMO CC[C@@H](C)[N@H+](CC#Cc1ccccc1)Cc1[nH]cnc1C ZINC000055036854 522066310 /nfs/dbraw/zinc/06/63/10/522066310.db2.gz LEIOTLCSMOQSHJ-OAHLLOKOSA-N 1 1 281.403 3.370 50 30 CGEAMO CC[C@@H](C)[N@@H+](CC#Cc1ccccc1)Cc1[nH]cnc1C ZINC000055036854 522066315 /nfs/dbraw/zinc/06/63/15/522066315.db2.gz LEIOTLCSMOQSHJ-OAHLLOKOSA-N 1 1 281.403 3.370 50 30 CGEAMO CC(=NN1CC[NH+](Cc2ccccc2)CC1)c1cccs1 ZINC000004184055 344860362 /nfs/dbraw/zinc/86/03/62/344860362.db2.gz NWUIXVHDUOYZKY-UHFFFAOYSA-N 1 1 299.443 3.290 50 30 CGEAMO C/[NH+]=C/c1ccc(OC)c(OCc2ccccc2)c1 ZINC000003091568 368491620 /nfs/dbraw/zinc/49/16/20/368491620.db2.gz DPEHRSVQXOGYBS-GZTJUZNOSA-N 1 1 255.317 3.323 50 30 CGEAMO CC(C)n1nccc1NC(=[NH+]C1CC1)c1ccccc1 ZINC000013014840 368640739 /nfs/dbraw/zinc/64/07/39/368640739.db2.gz VHEINCNYOCNYEM-UHFFFAOYSA-N 1 1 268.364 3.485 50 30 CGEAMO C[C@@H](CO)C[N@@H+](Cc1ccccc1)Cc1cccc(C#N)c1 ZINC000055154809 369512344 /nfs/dbraw/zinc/51/23/44/369512344.db2.gz OMWRTQJNKKSYTH-MRXNPFEDSA-N 1 1 294.398 3.189 50 30 CGEAMO Cc1ccnc(C[C@@H](C)[N@@H+](C)Cc2cccc(C#N)c2)c1 ZINC000055225760 369513204 /nfs/dbraw/zinc/51/32/04/369513204.db2.gz WRVZYTNPFYWWOL-OAHLLOKOSA-N 1 1 279.387 3.325 50 30 CGEAMO C[C@@H]([NH2+]Cc1cc(C#N)ccc1F)c1cccc([N+](=O)[O-])c1 ZINC000173450747 373141802 /nfs/dbraw/zinc/14/18/02/373141802.db2.gz XZPUCSSYWCLXEI-LLVKDONJSA-N 1 1 299.305 3.456 50 30 CGEAMO CC[C@H](C(=O)ONC(=[NH2+])c1ccccc1)c1ccccc1 ZINC000004680455 260015761 /nfs/dbraw/zinc/01/57/61/260015761.db2.gz JUSUBFHPLAZWCU-HNNXBMFYSA-N 1 1 282.343 3.044 50 30 CGEAMO CC[N@@H+](CCCC1(C#N)CCOCC1)CC1CCC1 ZINC000252506580 393124414 /nfs/dbraw/zinc/12/44/14/393124414.db2.gz WBBDIEODDUWHRR-UHFFFAOYSA-N 1 1 264.413 3.209 50 30 CGEAMO N#Cc1ccccc1NC(=O)C[N@H+]1CC[C@H]2CCCC[C@H]2C1 ZINC000239309218 397668803 /nfs/dbraw/zinc/66/88/03/397668803.db2.gz HIAUFHSJARSAHS-ZBFHGGJFSA-N 1 1 297.402 3.009 50 30 CGEAMO CS[C@H]1CC[N@@H+](CC#Cc2ccc(C(F)(F)F)cc2)C1 ZINC000296245305 278162541 /nfs/dbraw/zinc/16/25/41/278162541.db2.gz LFXMPPNSRMLYBT-AWEZNQCLSA-N 1 1 299.361 3.494 50 30 CGEAMO C=C(C)CNC(=O)N[C@@H](C)c1ccc(-n2cc[nH+]c2C)cc1 ZINC000119367676 329527848 /nfs/dbraw/zinc/52/78/48/329527848.db2.gz RBBZSGQCHFITSU-ZDUSSCGKSA-N 1 1 298.390 3.117 50 30 CGEAMO C=CC[N@@H+](CC#Cc1ccccc1)CCCSC ZINC000055060645 518744266 /nfs/dbraw/zinc/74/42/66/518744266.db2.gz MLJXVGWQANIWSJ-UHFFFAOYSA-N 1 1 259.418 3.279 50 30 CGEAMO C=CC[N@H+](CCCSC)Cc1ccccc1OC ZINC000067955586 518773911 /nfs/dbraw/zinc/77/39/11/518773911.db2.gz HZKDYSXZXLZEJY-UHFFFAOYSA-N 1 1 265.422 3.436 50 30 CGEAMO CC(C)c1ccccc1NC(=O)CC[N@@H+]1CCC[C@@H](C#N)C1 ZINC000252505694 619391525 /nfs/dbraw/zinc/39/15/25/619391525.db2.gz VSVMQWHDDOPQCT-HNNXBMFYSA-N 1 1 299.418 3.374 50 30 CGEAMO CC(C)c1ccccc1NC(=O)CC[N@H+]1CCC[C@@H](C#N)C1 ZINC000252505694 619391526 /nfs/dbraw/zinc/39/15/26/619391526.db2.gz VSVMQWHDDOPQCT-HNNXBMFYSA-N 1 1 299.418 3.374 50 30 CGEAMO CO[NH+]=CC1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1 ZINC000254877002 640916519 /nfs/dbraw/zinc/91/65/19/640916519.db2.gz TUUPCHTWVGJIHA-ZPJRFQIWSA-N 1 1 298.386 3.082 50 30 CGEAMO