smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cc(CN(C[C@H]2CCCO2)[C@@H]2CCSC2)ccc1F ZINC000089952658 185271339 /nfs/dbraw/zinc/27/13/39/185271339.db2.gz SJKIBMATILFUHT-HZPDHXFCSA-N 0 3 320.433 3.184 50 30 DGEAHN CC[C@H](CO)N(Cc1ccc(F)cc1)Cc1cccc(C#N)c1 ZINC000063881595 432007629 /nfs/dbraw/zinc/00/76/29/432007629.db2.gz RBANPEKPMNGOSF-LJQANCHMSA-N 0 3 312.388 3.470 50 30 DGEAHN C=C(C)CN(C)C(=O)NC1CCN([C@@H](C)c2ccccc2)CC1 ZINC000181128647 199255447 /nfs/dbraw/zinc/25/54/47/199255447.db2.gz SKTATGGCQYREHM-INIZCTEOSA-N 0 3 315.461 3.430 50 30 DGEAHN CN1CCc2nc(SCc3ccc(F)cc3)c(C#N)cc2C1 ZINC000019852753 182157183 /nfs/dbraw/zinc/15/71/83/182157183.db2.gz YDLOAXZDAMCJQB-UHFFFAOYSA-N 0 3 313.401 3.373 50 30 DGEAHN C=CCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000022064230 182307887 /nfs/dbraw/zinc/30/78/87/182307887.db2.gz MNIZLSQGPAFYOQ-UHFFFAOYSA-N 0 3 306.409 3.161 50 30 DGEAHN N#Cc1ccccc1CN1CCCN(Cc2ccccc2)CC1 ZINC000022807579 182335904 /nfs/dbraw/zinc/33/59/04/182335904.db2.gz VATCWFLXBBOXSJ-UHFFFAOYSA-N 0 3 305.425 3.266 50 30 DGEAHN COc1cccc([C@H](CNc2ncccc2C#N)N2CCCC2)c1 ZINC000040160637 183041528 /nfs/dbraw/zinc/04/15/28/183041528.db2.gz MOZVJYGHVKFSKX-SFHVURJKSA-N 0 3 322.412 3.211 50 30 DGEAHN N#Cc1nccnc1Oc1ccc(OCCN2CCCCC2)cc1 ZINC000065589915 184369214 /nfs/dbraw/zinc/36/92/14/184369214.db2.gz TWENJBWUUHVCHI-UHFFFAOYSA-N 0 3 324.384 3.005 50 30 DGEAHN CC1(C)Cc2c(C#N)c(=S)[n-]c([NH+]3CCCCC3)c2CO1 ZINC000000495566 431193847 /nfs/dbraw/zinc/19/38/47/431193847.db2.gz JCBNJHSSZAOTIF-UHFFFAOYSA-N 0 3 303.431 3.457 50 30 DGEAHN CN1CCC[C@@H](C#CC(O)(c2ccccc2)c2ccccc2)C1 ZINC000001234573 431218069 /nfs/dbraw/zinc/21/80/69/431218069.db2.gz CFJKVVGMVJHFFV-SFHVURJKSA-N 0 3 305.421 3.268 50 30 DGEAHN CCCN(CC#C[C@@](O)(c1ccccc1)c1cccnc1)CCC ZINC000002270261 431247256 /nfs/dbraw/zinc/24/72/56/431247256.db2.gz KZOADQRVVFSXQY-OAQYLSRUSA-N 0 3 322.452 3.443 50 30 DGEAHN N#CC1(Nc2cccc(N)c2)CCN(CCc2ccccc2)CC1 ZINC000071784934 431288311 /nfs/dbraw/zinc/28/83/11/431288311.db2.gz RFCBQHYUXGHZQT-UHFFFAOYSA-N 0 3 320.440 3.282 50 30 DGEAHN COC(=O)C([C@H](c1cc2ccccc2[nH]1)c1ccccc1)[N+](=O)[O-] ZINC000002854313 431272698 /nfs/dbraw/zinc/27/26/98/431272698.db2.gz XHMIIVKCSKHNFX-DLBZAZTESA-N 0 3 324.336 3.118 50 30 DGEAHN Cc1ccsc1CN(C)CCC(=O)Nc1sccc1C#N ZINC000008985044 431418271 /nfs/dbraw/zinc/41/82/71/431418271.db2.gz PPFQQUCWDZBTRP-UHFFFAOYSA-N 0 3 319.455 3.450 50 30 DGEAHN C=C(C)CN1CCC(NC(=O)N[C@H](C)c2ccc(C)s2)CC1 ZINC000089656297 431873666 /nfs/dbraw/zinc/87/36/66/431873666.db2.gz HMJVNVZFLRRALT-CQSZACIVSA-N 0 3 321.490 3.457 50 30 DGEAHN C[C@@H]1CCc2c(C#N)c(NC(=O)CCN3CCCC3)sc2C1 ZINC000054423518 431971618 /nfs/dbraw/zinc/97/16/18/431971618.db2.gz SFQMFIJMPWQODA-GFCCVEGCSA-N 0 3 317.458 3.169 50 30 DGEAHN CCN(Cc1cccc(C#N)c1)C[C@@H]1COc2ccccc2O1 ZINC000096403140 431945197 /nfs/dbraw/zinc/94/51/97/431945197.db2.gz FYCWFFKJLDSNJQ-QGZVFWFLSA-N 0 3 308.381 3.220 50 30 DGEAHN C[C@H](N[C@@H](C)c1ccc(-c2cccc(C#N)c2)cc1)C(=O)N(C)C ZINC000328587175 533976033 /nfs/dbraw/zinc/97/60/33/533976033.db2.gz CWELDEDXLIUPFA-GJZGRUSLSA-N 0 3 321.424 3.353 50 30 DGEAHN C=CCC[C@@H](CN(C)Cc1cccnc1)Oc1ccc(C)nn1 ZINC000067804229 518709983 /nfs/dbraw/zinc/70/99/83/518709983.db2.gz MAKMHZWVOJGGGH-KRWDZBQOSA-N 0 3 312.417 3.026 50 30 DGEAHN CCCOc1ccc(C(=O)ON=C2[C@H](C)CN(C)C[C@@H]2C)cc1 ZINC000004948638 520338320 /nfs/dbraw/zinc/33/83/20/520338320.db2.gz NWXCDLDVVVRHIC-OKILXGFUSA-N 0 3 318.417 3.206 50 30 DGEAHN CCCOc1ccc(C(=O)O/N=C2\C[C@@H](C)N(C)C[C@@H]2C)cc1 ZINC000004350622 520338525 /nfs/dbraw/zinc/33/85/25/520338525.db2.gz SZLKYLKGKTXXLR-OTSFIGDKSA-N 0 3 318.417 3.348 50 30 DGEAHN CCCn1ccnc1SCC(=O)C(C#N)c1nc(C)cs1 ZINC000023138697 521663134 /nfs/dbraw/zinc/66/31/34/521663134.db2.gz FLAAYVCGIABLPX-LLVKDONJSA-N 0 3 320.443 3.027 50 30 DGEAHN COc1ccc(CC(=O)C(C#N)c2nc3ccccc3o2)cc1F ZINC000058201808 523912635 /nfs/dbraw/zinc/91/26/35/523912635.db2.gz FLVIYWQXADVOFP-LBPRGKRZSA-N 0 3 324.311 3.394 50 30 DGEAHN Cc1cccc(NC(=O)C(C#N)C(=O)CCc2ccccc2)c1 ZINC000103504000 432011030 /nfs/dbraw/zinc/01/10/30/432011030.db2.gz IUWCOKRDYDDSAC-KRWDZBQOSA-N 0 3 306.365 3.275 50 30 DGEAHN Cc1c(CN(C)Cc2cccc(-n3cccn3)c2)cc(C#N)n1C ZINC000072429225 191163451 /nfs/dbraw/zinc/16/34/51/191163451.db2.gz VBIKJVBAKRCVCG-UHFFFAOYSA-N 0 3 319.412 3.023 50 30 DGEAHN CCC#CCN1CCC2(CCC(=O)N(Cc3ccccc3)C2)CC1 ZINC000091635548 193082097 /nfs/dbraw/zinc/08/20/97/193082097.db2.gz QRTPAQBELKKIQH-UHFFFAOYSA-N 0 3 324.468 3.305 50 30 DGEAHN CC[C@H](CC#N)N[C@@H]1CC[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1 ZINC000400978788 400290618 /nfs/dbraw/zinc/29/06/18/400290618.db2.gz UBXHFGUEEUGSNN-QKPAOTATSA-N 0 3 321.465 3.304 50 30 DGEAHN N#CC(C(=O)Nc1ccc(Cl)cc1)C(=O)c1cccs1 ZINC000000141030 431133006 /nfs/dbraw/zinc/13/30/06/431133006.db2.gz QRYUGDWPYGZWON-NSHDSACASA-N 0 3 304.758 3.363 50 30 DGEAHN C=C(C)CN1CCC(NC(=O)N[C@@H](C)c2ccccc2)CC1 ZINC000071879650 431304811 /nfs/dbraw/zinc/30/48/11/431304811.db2.gz VTCHKNSAAVUVJX-HNNXBMFYSA-N 0 3 301.434 3.087 50 30 DGEAHN C=CCOc1cc(Br)c(CNCC)cc1OC ZINC000002885243 431275121 /nfs/dbraw/zinc/27/51/21/431275121.db2.gz KMKICJNJLZNUTK-UHFFFAOYSA-N 0 3 300.196 3.132 50 30 DGEAHN Cc1ccccc1CN(C)CCC(=O)Nc1sccc1C#N ZINC000008943074 431418824 /nfs/dbraw/zinc/41/88/24/431418824.db2.gz OSLWTGWDDLXITG-UHFFFAOYSA-N 0 3 313.426 3.389 50 30 DGEAHN N#Cc1ccc(COCC2CCN(Cc3ccccn3)CC2)cc1 ZINC000075156601 431457468 /nfs/dbraw/zinc/45/74/68/431457468.db2.gz JFUSBXNKWHPFFX-UHFFFAOYSA-N 0 3 321.424 3.382 50 30 DGEAHN CC[C@@H](CO)N(Cc1ccc(F)cc1)Cc1ccc(C#N)cc1 ZINC000055271317 280147435 /nfs/dbraw/zinc/14/74/35/280147435.db2.gz BOWBLDSQDMJOSQ-IBGZPJMESA-N 0 3 312.388 3.470 50 30 DGEAHN CN(C)CCNc1nc(C2CCCCC2)c2c(c1C#N)CCC2 ZINC000031816854 431765185 /nfs/dbraw/zinc/76/51/85/431765185.db2.gz HTYXNQOHIKJLAM-UHFFFAOYSA-N 0 3 312.461 3.463 50 30 DGEAHN N#CC(C(=O)CCCc1ccccn1)c1nc2ccccc2[nH]1 ZINC000089866466 431883503 /nfs/dbraw/zinc/88/35/03/431883503.db2.gz CDSKGAKABWZWSL-CQSZACIVSA-N 0 3 304.353 3.157 50 30 DGEAHN CCN(Cc1cccc(C#N)c1)C[C@H]1COc2ccccc2O1 ZINC000096403141 431945437 /nfs/dbraw/zinc/94/54/37/431945437.db2.gz FYCWFFKJLDSNJQ-KRWDZBQOSA-N 0 3 308.381 3.220 50 30 DGEAHN CSc1ccc(O[C@@H](C)C(=O)C(C#N)c2ccccn2)cc1 ZINC000096420360 431947508 /nfs/dbraw/zinc/94/75/08/431947508.db2.gz VHIOBPDQTUSHRJ-SWLSCSKDSA-N 0 3 312.394 3.447 50 30 DGEAHN C[C@H](NCc1cccc(Cn2cncn2)c1)c1cccc(C#N)c1 ZINC000097034425 431956054 /nfs/dbraw/zinc/95/60/54/431956054.db2.gz KDSYCSRKWDFAIP-HNNXBMFYSA-N 0 3 317.396 3.049 50 30 DGEAHN OCC#Cc1csc(CN2CC[C@H](c3ccc(F)cc3)C2)c1 ZINC000097532450 431970367 /nfs/dbraw/zinc/97/03/67/431970367.db2.gz HQDGVJITARGXMP-INIZCTEOSA-N 0 3 315.413 3.221 50 30 DGEAHN C[C@H](N[C@@H]1CCCN(CC(C)(C)C)C1=O)c1ccc(C#N)cc1 ZINC000330440776 432910516 /nfs/dbraw/zinc/91/05/16/432910516.db2.gz PYMGMKPJOKZKDN-WMLDXEAASA-N 0 3 313.445 3.246 50 30 DGEAHN C#Cc1ccc(CN(CCO)Cc2ccc(SC)cc2)cc1 ZINC000055326489 518358604 /nfs/dbraw/zinc/35/86/04/518358604.db2.gz UVBPAWJJQOSRDC-UHFFFAOYSA-N 0 3 311.450 3.384 50 30 DGEAHN C=CCN(CC=C)CCOCCOc1ccccc1OCC ZINC000004845548 518768994 /nfs/dbraw/zinc/76/89/94/518768994.db2.gz FTMMAUJVULDOSC-UHFFFAOYSA-N 0 3 305.418 3.155 50 30 DGEAHN Cc1cccc(NC(=O)C(C#N)C(=O)CCc2ccsc2)c1 ZINC000103504108 432011413 /nfs/dbraw/zinc/01/14/13/432011413.db2.gz YTUZOOFLXAWBFD-OAHLLOKOSA-N 0 3 312.394 3.337 50 30 DGEAHN N#Cc1cc(C(F)(F)F)ccc1N1CC[C@@H](N2CC=CC2)C1 ZINC000104263581 432016745 /nfs/dbraw/zinc/01/67/45/432016745.db2.gz WJYRBOMUKAWSOE-CQSZACIVSA-N 0 3 307.319 3.028 50 30 DGEAHN C=CCNCc1cccc(-c2ccc(S(C)(=O)=O)cc2)c1 ZINC000067673886 432034260 /nfs/dbraw/zinc/03/42/60/432034260.db2.gz JLSSZXCZLQXDIJ-UHFFFAOYSA-N 0 3 301.411 3.033 50 30 DGEAHN C=C(C)CN(C)C(=O)NC1CCN([C@H](C)c2ccccc2)CC1 ZINC000181128664 199255204 /nfs/dbraw/zinc/25/52/04/199255204.db2.gz SKTATGGCQYREHM-MRXNPFEDSA-N 0 3 315.461 3.430 50 30 DGEAHN CC(C)Cc1nc(NCCN(C)C)c(C#N)c2c1CCCC2 ZINC000006760295 181384856 /nfs/dbraw/zinc/38/48/56/181384856.db2.gz YNANLPGGFHDEEI-UHFFFAOYSA-N 0 3 300.450 3.004 50 30 DGEAHN C=CCNC(=O)C1CN(C(c2ccccc2)c2ccccc2)C1 ZINC000020720841 182243550 /nfs/dbraw/zinc/24/35/50/182243550.db2.gz MMFTWFMPDHAZJT-UHFFFAOYSA-N 0 3 306.409 3.010 50 30 DGEAHN N#Cc1cccc(NC(=O)C(C#N)c2nc3ccccc3s2)c1 ZINC000058326710 184105623 /nfs/dbraw/zinc/10/56/23/184105623.db2.gz AJSPXLNDXVTWFY-CYBMUJFWSA-N 0 3 318.361 3.414 50 30 DGEAHN OC[C@H]1CCCC[C@H]1NCC#Cc1ccc(C(F)(F)F)cc1 ZINC000095941247 285289989 /nfs/dbraw/zinc/28/99/89/285289989.db2.gz ZQPOFNFRYLCGAM-GDBMZVCRSA-N 0 3 311.347 3.198 50 30 DGEAHN CC(C)[C@H]1CCCN([C@H](C)C(=O)NC2(C#N)CCCCC2)CC1 ZINC000225432709 256595630 /nfs/dbraw/zinc/59/56/30/256595630.db2.gz OBLRNUNVODUUJA-SJORKVTESA-N 0 3 319.493 3.476 50 30 DGEAHN Cc1cc(C#N)cc(NC2CCN([C@@H](C)c3ccncc3)CC2)n1 ZINC000591822265 400563012 /nfs/dbraw/zinc/56/30/12/400563012.db2.gz VKKDKOKPLFBROU-HNNXBMFYSA-N 0 3 321.428 3.294 50 30 DGEAHN Cc1cc(C(=O)C(C#N)c2nc3ccccc3s2)cc(=O)[nH]1 ZINC000170593194 228267818 /nfs/dbraw/zinc/26/78/18/228267818.db2.gz RQMRZLXMJWTCTE-LLVKDONJSA-N 0 3 309.350 3.195 50 30 DGEAHN COC(=O)C([C@@H](c1cc2ccccc2[nH]1)c1ccccc1)[N+](=O)[O-] ZINC000002854316 431271394 /nfs/dbraw/zinc/27/13/94/431271394.db2.gz XHMIIVKCSKHNFX-SJORKVTESA-N 0 3 324.336 3.118 50 30 DGEAHN C[C@H](N[C@@H]1CCc2ccccc21)C(=O)Nc1ccc(C#N)cc1 ZINC000012998330 431540173 /nfs/dbraw/zinc/54/01/73/431540173.db2.gz HWFQMJOZHOSZOS-SCLBCKFNSA-N 0 3 305.381 3.162 50 30 DGEAHN C=CCSc1nnc([C@H]2CCCN(C/C(C)=C/C)C2)n1C ZINC000014953603 431597920 /nfs/dbraw/zinc/59/79/20/431597920.db2.gz QZUPVGZLKYVCCA-BLXFFLACSA-N 0 3 306.479 3.239 50 30 DGEAHN N#Cc1cccc(CNCc2ccc(Cn3cccn3)cc2)c1 ZINC000048301151 431923193 /nfs/dbraw/zinc/92/31/93/431923193.db2.gz BBSRUBDYVJHGJY-UHFFFAOYSA-N 0 3 302.381 3.093 50 30 DGEAHN N#Cc1cccc(CNCc2cccc(Cn3cccn3)c2)c1 ZINC000055172058 431977683 /nfs/dbraw/zinc/97/76/83/431977683.db2.gz XBRPKXLJSBNXFN-UHFFFAOYSA-N 0 3 302.381 3.093 50 30 DGEAHN COc1ccc(OC)c(CC(C#N)C(=O)Nc2ccccc2)c1 ZINC000049922151 431944473 /nfs/dbraw/zinc/94/44/73/431944473.db2.gz XILNUNXPYFWTJJ-AWEZNQCLSA-N 0 3 310.353 3.025 50 30 DGEAHN Cc1nc(C=CC(=O)C(C#N)c2nc3ccccc3o2)cs1 ZINC000096310767 431944709 /nfs/dbraw/zinc/94/47/09/431944709.db2.gz OVMMUZYWRLPZES-DGMVEKRQSA-N 0 3 309.350 3.482 50 30 DGEAHN C=CCn1ncc(CN2CCCC[C@@H]2CCn2cccn2)c1C ZINC000216191822 432647833 /nfs/dbraw/zinc/64/78/33/432647833.db2.gz SCZVQFVGHPJGAI-GOSISDBHSA-N 0 3 313.449 3.019 50 30 DGEAHN N#Cc1ccc(CN2CCC(OCc3ccccn3)CC2)cc1 ZINC000215820518 432645386 /nfs/dbraw/zinc/64/53/86/432645386.db2.gz USONCFLYFXJLMD-UHFFFAOYSA-N 0 3 307.397 3.134 50 30 DGEAHN COc1ccc(C(=O)C2CCN([C@H]3CC[C@@H](C#N)C3)CC2)cc1 ZINC000225846227 432700740 /nfs/dbraw/zinc/70/07/40/432700740.db2.gz LNNLSNUONWFIIR-PBHICJAKSA-N 0 3 312.413 3.282 50 30 DGEAHN CN(C)CC(C)(C)NC(=O)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000426621797 433541993 /nfs/dbraw/zinc/54/19/93/433541993.db2.gz SWDRKUBSDOJSMC-UHFFFAOYSA-N 0 3 321.424 3.295 50 30 DGEAHN C[C@@H](CN1C[C@H](C)C[C@H](C)C1)NC(=O)c1occc1CN(C)C ZINC000328590165 434286780 /nfs/dbraw/zinc/28/67/80/434286780.db2.gz ZAJMVRHGQCJBQF-ZNMIVQPWSA-N 0 3 321.465 3.012 50 30 DGEAHN C=CCN(CCC(=O)Nc1cc(C)on1)Cc1cccs1 ZINC000032738517 518774658 /nfs/dbraw/zinc/77/46/58/518774658.db2.gz AWKBNMHAKYXEIM-UHFFFAOYSA-N 0 3 305.403 3.061 50 30 DGEAHN CN(CCC#N)C(=O)CCN1CCC[C@H]1c1cccc(Cl)c1 ZINC000092794406 522667629 /nfs/dbraw/zinc/66/76/29/522667629.db2.gz DEBJFVROIQBANX-INIZCTEOSA-N 0 3 319.836 3.239 50 30 DGEAHN COc1ccc(CC(=O)C(C#N)c2nc3ccccc3o2)cc1F ZINC000058201807 523913184 /nfs/dbraw/zinc/91/31/84/523913184.db2.gz FLVIYWQXADVOFP-GFCCVEGCSA-N 0 3 324.311 3.394 50 30 DGEAHN C#CCNC(=O)C(C#N)C(=O)CCc1ccc2ccccc2c1 ZINC000082076626 192354437 /nfs/dbraw/zinc/35/44/37/192354437.db2.gz PGRSJCVVKOFHDF-QGZVFWFLSA-N 0 3 304.349 3.071 50 30 DGEAHN CN(C)CCNC(=O)Nc1cccc(Oc2ccc(C#N)cc2)c1 ZINC000097052076 185403928 /nfs/dbraw/zinc/40/39/28/185403928.db2.gz KXRVFNWPLTYCFR-UHFFFAOYSA-N 0 3 324.384 3.034 50 30 DGEAHN CN(CCCC1(C#N)CCOCC1)Cc1cc(F)cc(F)c1 ZINC000225629176 186284997 /nfs/dbraw/zinc/28/49/97/186284997.db2.gz QIEUQLJQAIMFMD-UHFFFAOYSA-N 0 3 308.372 3.497 50 30 DGEAHN Cc1ccc(N2C(=O)C(Oc3ccc(Cl)cc3)[C@H]2C=O)cc1 ZINC000004992338 181186894 /nfs/dbraw/zinc/18/68/94/181186894.db2.gz YEJXRUQXLKWNRU-CVEARBPZSA-N 0 3 315.756 3.010 50 30 DGEAHN CC(C)[C@@H]1CCCN([C@@H](C)C(=O)NC2(C#N)CCCCC2)CC1 ZINC000170627034 432074616 /nfs/dbraw/zinc/07/46/16/432074616.db2.gz OBLRNUNVODUUJA-DLBZAZTESA-N 0 3 319.493 3.476 50 30 DGEAHN C[C@H](Cc1ccsc1)N(C)Cc1cnc2ccc(C#N)cn12 ZINC000093705679 193295597 /nfs/dbraw/zinc/29/55/97/193295597.db2.gz OASPQKFVUARFCE-CYBMUJFWSA-N 0 3 310.426 3.330 50 30 DGEAHN Cc1nc(C=CC(=O)C(C#N)c2nc3ccccc3o2)cs1 ZINC000058307373 184103877 /nfs/dbraw/zinc/10/38/77/184103877.db2.gz OVMMUZYWRLPZES-NNNHXZLVSA-N 0 3 309.350 3.482 50 30 DGEAHN C(#Cc1cccc(C#CCN2CCCCC2)c1)CN1CCCCC1 ZINC000000978050 431211168 /nfs/dbraw/zinc/21/11/68/431211168.db2.gz RVBHDEBWYXHBDR-UHFFFAOYSA-N 0 3 320.480 3.361 50 30 DGEAHN N#Cc1ccccc1NC(=O)CN[C@@H]1CCCc2ccccc21 ZINC000006890492 431322450 /nfs/dbraw/zinc/32/24/50/431322450.db2.gz ZUJUDADZZWDIQN-GOSISDBHSA-N 0 3 305.381 3.164 50 30 DGEAHN Cc1c2cc(C)ccc2oc1-c1c(C#N)c(N)nc2c1CNCC2 ZINC000072157919 431330759 /nfs/dbraw/zinc/33/07/59/431330759.db2.gz OALCYOGZWVJKSY-UHFFFAOYSA-N 0 3 318.380 3.211 50 30 DGEAHN N#Cc1ccc(NC(=O)CCN2CCc3sccc3C2)cc1 ZINC000026343775 431672694 /nfs/dbraw/zinc/67/26/94/431672694.db2.gz HFHPSISIYIEQDR-UHFFFAOYSA-N 0 3 311.410 3.007 50 30 DGEAHN N#Cc1ccc(CNCc2ccc(Cn3cccn3)cc2)cc1 ZINC000048301145 431922849 /nfs/dbraw/zinc/92/28/49/431922849.db2.gz SCLGZNYYLFCLHK-UHFFFAOYSA-N 0 3 302.381 3.093 50 30 DGEAHN N#Cc1csc(CN[C@@H]2CCN(c3ncccc3Cl)C2)c1 ZINC000089773227 431878386 /nfs/dbraw/zinc/87/83/86/431878386.db2.gz JVSMRRJTOUIBST-GFCCVEGCSA-N 0 3 318.833 3.037 50 30 DGEAHN COc1ccc(OC)c(CC(C#N)C(=O)Nc2ccccc2)c1 ZINC000049922152 431944363 /nfs/dbraw/zinc/94/43/63/431944363.db2.gz XILNUNXPYFWTJJ-CQSZACIVSA-N 0 3 310.353 3.025 50 30 DGEAHN CN(Cc1cccc(C#N)c1)C[C@@H](O)c1ccc(F)cc1F ZINC000051322598 431950934 /nfs/dbraw/zinc/95/09/34/431950934.db2.gz OHQYIAXOOUMSBJ-QGZVFWFLSA-N 0 3 302.324 3.002 50 30 DGEAHN CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(CCC(C)(C)C#N)CC2 ZINC000096494244 431954344 /nfs/dbraw/zinc/95/43/44/431954344.db2.gz ZEHXHOVQPJVXGO-CABCVRRESA-N 0 3 321.465 3.400 50 30 DGEAHN C=CCn1ncc(CN2CCCC[C@H]2CCn2cccn2)c1C ZINC000216191876 432647778 /nfs/dbraw/zinc/64/77/78/432647778.db2.gz SCZVQFVGHPJGAI-SFHVURJKSA-N 0 3 313.449 3.019 50 30 DGEAHN CCOC(=O)N(C)C1CCN([C@H](C)c2cccc(C#N)c2)CC1 ZINC000225457355 432690767 /nfs/dbraw/zinc/69/07/67/432690767.db2.gz GOUARIPQWNIDHF-CQSZACIVSA-N 0 3 315.417 3.172 50 30 DGEAHN C=CCC[C@@H](CN(C)Cc1cccnc1)Oc1ccc(C#N)nc1 ZINC000067688646 518710024 /nfs/dbraw/zinc/71/00/24/518710024.db2.gz XGSVXCBHXORPED-IBGZPJMESA-N 0 3 322.412 3.194 50 30 DGEAHN CCCOc1ccc(C(=O)O/N=C2\C[C@H](C)N(C)C[C@@H]2C)cc1 ZINC000004350620 520337452 /nfs/dbraw/zinc/33/74/52/520337452.db2.gz SZLKYLKGKTXXLR-JOUJLLDFSA-N 0 3 318.417 3.348 50 30 DGEAHN CCCOc1ccc(C(=O)ON=C2[C@H](C)CN(C)C[C@H]2C)cc1 ZINC000004948642 520338381 /nfs/dbraw/zinc/33/83/81/520338381.db2.gz NWXCDLDVVVRHIC-ZIAGYGMSSA-N 0 3 318.417 3.206 50 30 DGEAHN C=CCn1cc(CNCCc2nc3ccccc3n2CC)c(C)n1 ZINC000055108765 527372455 /nfs/dbraw/zinc/37/24/55/527372455.db2.gz YJXZRSVWWJTDSS-UHFFFAOYSA-N 0 3 323.444 3.079 50 30 DGEAHN N#Cc1ccccc1NC1CCN(CCc2ccncc2)CC1 ZINC000584906615 575938058 /nfs/dbraw/zinc/93/80/58/575938058.db2.gz HRTXUOXGXIMBME-UHFFFAOYSA-N 0 3 306.413 3.072 50 30 DGEAHN COc1cc(Oc2ncccc2C#N)ccc1CN1CCCC1 ZINC000067740083 432038441 /nfs/dbraw/zinc/03/84/41/432038441.db2.gz XGCQTCXXSNGDCP-UHFFFAOYSA-N 0 3 309.369 3.350 50 30 DGEAHN Cc1nnc(NC2CCN(Cc3ccccc3)CC2)c(C#N)c1C ZINC000024052696 182373624 /nfs/dbraw/zinc/37/36/24/182373624.db2.gz QZCIKVZPNQRTHZ-UHFFFAOYSA-N 0 3 321.428 3.042 50 30 DGEAHN CC(=O)C1=C(C)NC(=S)C(C#N)[C@H]1c1ccc(Cl)cc1 ZINC000000084113 431123269 /nfs/dbraw/zinc/12/32/69/431123269.db2.gz VJJHIILUGHJSKY-TZMCWYRMSA-N 0 3 304.802 3.357 50 30 DGEAHN CCCc1ccc(C(=O)C(C#N)c2nnc3n2CCCCC3)cc1 ZINC000069346198 431178439 /nfs/dbraw/zinc/17/84/39/431178439.db2.gz ZOTQWXABNXFVPL-INIZCTEOSA-N 0 3 322.412 3.447 50 30 DGEAHN COC(=O)c1cnc(C(C#N)c2ccccn2)c2ccccc12 ZINC000001388455 431222673 /nfs/dbraw/zinc/22/26/73/431222673.db2.gz VKAJXRRNMQBEFH-AWEZNQCLSA-N 0 3 303.321 3.072 50 30 DGEAHN CN(Cc1ccc(C#N)cc1)Cc1ccccc1N1CCOCC1 ZINC000012545438 431516729 /nfs/dbraw/zinc/51/67/29/431516729.db2.gz ZQKDQQZVSJHHRB-UHFFFAOYSA-N 0 3 321.424 3.027 50 30 DGEAHN CC(C)Cc1nc(C#N)c(NC[C@H](c2ccccc2)N(C)C)o1 ZINC000027990776 431701333 /nfs/dbraw/zinc/70/13/33/431701333.db2.gz VEJGLVIOTABZET-MRXNPFEDSA-N 0 3 312.417 3.460 50 30 DGEAHN N#CC(Cc1ccc2[nH]ccc2c1)C(=O)NCCc1ccccc1 ZINC000044900502 431879191 /nfs/dbraw/zinc/87/91/91/431879191.db2.gz GSTIOOJKXGTAHK-SFHVURJKSA-N 0 3 317.392 3.209 50 30 DGEAHN CSc1ccc(O[C@H](C)C(=O)C(C#N)c2ccccn2)cc1 ZINC000096420361 431947186 /nfs/dbraw/zinc/94/71/86/431947186.db2.gz VHIOBPDQTUSHRJ-IUODEOHRSA-N 0 3 312.394 3.447 50 30 DGEAHN CCN1CCN(c2ccc(N=Cc3ccccc3O)cc2)CC1 ZINC000252634230 432385099 /nfs/dbraw/zinc/38/50/99/432385099.db2.gz WLFWOPUZPHXQQU-UHFFFAOYSA-N 0 3 309.413 3.285 50 30 DGEAHN CCOc1ccc([C@H](C)NC(=O)[C@]2(F)CCNC2)cc1OCC ZINC000328587712 434283080 /nfs/dbraw/zinc/28/30/80/434283080.db2.gz FPTSMAONWRCECD-SJCJKPOMSA-N 0 3 324.396 3.203 50 30 DGEAHN CN(C)C[C@H]1CCc2ccccc2N1C(=O)c1cccc(C#N)c1 ZINC000328596646 434287408 /nfs/dbraw/zinc/28/74/08/434287408.db2.gz KRVNUPOTQLWHPF-GOSISDBHSA-N 0 3 319.408 3.081 50 30 DGEAHN Cc1ccccc1CN(CCN(C)C)Cc1cccc(C#N)c1 ZINC000055401237 302098782 /nfs/dbraw/zinc/09/87/82/302098782.db2.gz INGDRBGHOOVQCP-UHFFFAOYSA-N 0 3 307.441 3.431 50 30 DGEAHN C=CCC[C@H](CN(C)Cc1cccnc1)Oc1ccc(C)nn1 ZINC000067804230 518721292 /nfs/dbraw/zinc/72/12/92/518721292.db2.gz MAKMHZWVOJGGGH-QGZVFWFLSA-N 0 3 312.417 3.026 50 30 DGEAHN C=CCc1cc(Cl)ccc1OCCCN1CCN(C)CC1 ZINC000020118162 519132820 /nfs/dbraw/zinc/13/28/20/519132820.db2.gz AFTZEHUHCDRJRF-UHFFFAOYSA-N 0 3 308.853 3.085 50 30 DGEAHN C=C(C)COc1ccc(NC(=O)[C@@H](N)C2CCCCC2)cc1 ZINC001506412315 1186224094 /nfs/dbraw/zinc/22/40/94/1186224094.db2.gz WPCLJVXJAOHFFH-KRWDZBQOSA-N 0 3 302.418 3.488 50 30 DGEAHN C=CCN1C[C@@H](C)N(Cc2cccc(Cn3cccn3)c2)C[C@H]1C ZINC000820478037 1091624856 /nfs/dbraw/zinc/62/48/56/1091624856.db2.gz HLIRVMDJFSLATI-QZTJIDSGSA-N 0 3 324.472 3.012 50 30 DGEAHN COc1ccc(CN2CCC(C3CCOCC3)CC2)cc1C#N ZINC000095434329 185364294 /nfs/dbraw/zinc/36/42/94/185364294.db2.gz ILMWIXUTBYTNFP-UHFFFAOYSA-N 0 3 314.429 3.205 50 30 DGEAHN N#Cc1cccnc1N[C@@H]1CCCN(CCCc2ccccc2)C1 ZINC000072458192 191173278 /nfs/dbraw/zinc/17/32/78/191173278.db2.gz YUHFFLGSIXTBTO-LJQANCHMSA-N 0 3 320.440 3.462 50 30 DGEAHN C[C@@H](Cc1ccsc1)N(C)Cc1cnc2ccc(C#N)cn12 ZINC000093705678 193295714 /nfs/dbraw/zinc/29/57/14/193295714.db2.gz OASPQKFVUARFCE-ZDUSSCGKSA-N 0 3 310.426 3.330 50 30 DGEAHN N#Cc1cccc(CN2CCC(C(=O)Nc3ccccc3)CC2)c1 ZINC000024855903 182393374 /nfs/dbraw/zinc/39/33/74/182393374.db2.gz NGBXMYHCENVQAX-UHFFFAOYSA-N 0 3 319.408 3.409 50 30 DGEAHN COc1ccc([C@H](CNc2cccc(F)c2C#N)N(C)C)cc1 ZINC000039978732 183026565 /nfs/dbraw/zinc/02/65/65/183026565.db2.gz OAOUMXNJFOZHAZ-SFHVURJKSA-N 0 3 313.376 3.421 50 30 DGEAHN COc1ccc(OC)c(CC(C#N)C(=O)Nc2ccc(C)cc2)c1 ZINC000057525243 184041482 /nfs/dbraw/zinc/04/14/82/184041482.db2.gz BFRXETCMBAQHFZ-HNNXBMFYSA-N 0 3 324.380 3.333 50 30 DGEAHN Cc1ccc([C@H](CNC(=O)Nc2ccc(C#N)cc2)N(C)C)cc1 ZINC000058167916 184083891 /nfs/dbraw/zinc/08/38/91/184083891.db2.gz NQGSJEWEBZHHPB-SFHVURJKSA-N 0 3 322.412 3.291 50 30 DGEAHN CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H](NCc2ccc(C#N)o2)C1 ZINC000131368980 400549089 /nfs/dbraw/zinc/54/90/89/400549089.db2.gz ZSJPYICUGGCOQJ-CHWSQXEVSA-N 0 3 319.405 3.077 50 30 DGEAHN O[C@](C#CCN1CCCCCC1)(c1ccccc1)c1cccnc1 ZINC000000355780 296587553 /nfs/dbraw/zinc/58/75/53/296587553.db2.gz CTPWWYHGDGXRIC-OAQYLSRUSA-N 0 3 320.436 3.197 50 30 DGEAHN C[C@@H]1CCC[C@@H](C)N1CC#CCN1C(=O)CCc2ccccc21 ZINC000067319197 274293836 /nfs/dbraw/zinc/29/38/36/274293836.db2.gz FUZKCGHDPOFQKV-IAGOWNOFSA-N 0 3 310.441 3.232 50 30 DGEAHN CN1Cc2c(c(C#N)c(N)n(-c3ccccc3)c2=S)CC1(C)C ZINC000024983628 277207782 /nfs/dbraw/zinc/20/77/82/277207782.db2.gz UQCWFHGWKKOMLP-UHFFFAOYSA-N 0 3 324.453 3.427 50 30 DGEAHN CC(C)(C)[C@@H](NCC(=O)N[C@@](C)(C#N)C1CC1)c1ccccc1 ZINC000053617991 278492850 /nfs/dbraw/zinc/49/28/50/278492850.db2.gz WFKUUUXQBFTMNH-HKUYNNGSSA-N 0 3 313.445 3.172 50 30 DGEAHN CCCc1cc(NCCN(C)C)n2c3ccccc3nc2c1C#N ZINC000000085678 431123773 /nfs/dbraw/zinc/12/37/73/431123773.db2.gz HQHSDAMMCOJLGE-UHFFFAOYSA-N 0 3 321.428 3.285 50 30 DGEAHN CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO ZINC000008437018 431399494 /nfs/dbraw/zinc/39/94/94/431399494.db2.gz AERBNCYCJBRYDG-KSZLIROESA-N 0 3 317.514 3.119 50 30 endogenous,in-man DGEAHN Cc1ccc(OCC(=O)C(C#N)c2nc3ccccc3[nH]2)cc1 ZINC000012575599 431519443 /nfs/dbraw/zinc/51/94/43/431519443.db2.gz IESGNHGSSWCMRG-CQSZACIVSA-N 0 3 305.337 3.127 50 30 DGEAHN C=CCCC(=O)N(CCc1ccccc1)C[C@H]1CCCN(C)C1 ZINC000012702945 431521917 /nfs/dbraw/zinc/52/19/17/431521917.db2.gz IXDIJSKEXRLOMU-IBGZPJMESA-N 0 3 314.473 3.366 50 30 DGEAHN C=CCCC(=O)N(CCc1ccccc1)C[C@@H]1CCCN(C)C1 ZINC000012702939 431522507 /nfs/dbraw/zinc/52/25/07/431522507.db2.gz IXDIJSKEXRLOMU-LJQANCHMSA-N 0 3 314.473 3.366 50 30 DGEAHN Cc1csc(-c2c(O)cn(-c3ccccc3C(C)C)c2N)n1 ZINC000012321157 431499896 /nfs/dbraw/zinc/49/98/96/431499896.db2.gz IIMUAGQDZVYUBL-UHFFFAOYSA-N 0 3 313.426 3.292 50 30 DGEAHN C[C@@H](N[C@@H]1CCc2ccccc21)C(=O)Nc1ccc(C#N)cc1 ZINC000012998328 431542063 /nfs/dbraw/zinc/54/20/63/431542063.db2.gz HWFQMJOZHOSZOS-FZKQIMNGSA-N 0 3 305.381 3.162 50 30 DGEAHN N#CC(C(=O)OCC(F)(F)F)c1nc2ccccc2s1 ZINC000089874991 431883304 /nfs/dbraw/zinc/88/33/04/431883304.db2.gz SQHQWCYZTBCBAY-SSDOTTSWSA-N 0 3 300.261 3.009 50 30 DGEAHN Cc1ccc(NC(=S)NN=C2CCN(C(C)C)CC2)cc1 ZINC000055095197 431976115 /nfs/dbraw/zinc/97/61/15/431976115.db2.gz QQAQSIZEKNCNQE-UHFFFAOYSA-N 0 3 304.463 3.142 50 30 DGEAHN C/C=C/c1ccc(OCC(=O)C(C#N)c2ccccn2)c(OC)c1 ZINC000049456358 431940385 /nfs/dbraw/zinc/94/03/85/431940385.db2.gz UEZMZLOVYDXKTC-VFQAQYNWSA-N 0 3 322.364 3.379 50 30 DGEAHN C=CCNc1ccccc1C(=O)N1CCCN(CC(C)C)CC1 ZINC000055325114 431980344 /nfs/dbraw/zinc/98/03/44/431980344.db2.gz LUOJDKOMUUERSF-UHFFFAOYSA-N 0 3 315.461 3.088 50 30 DGEAHN COc1ccc(OC)c(CC(C#N)C(=O)Nc2cccc(C)c2)c1 ZINC000098212454 431980561 /nfs/dbraw/zinc/98/05/61/431980561.db2.gz RTDMCZMPRWOFII-OAHLLOKOSA-N 0 3 324.380 3.333 50 30 DGEAHN CC(C)(C)[C@H](NCC(=O)N[C@@](C)(C#N)C1CC1)c1ccccc1 ZINC000053617988 431964594 /nfs/dbraw/zinc/96/45/94/431964594.db2.gz WFKUUUXQBFTMNH-MJGOQNOKSA-N 0 3 313.445 3.172 50 30 DGEAHN CC1(C)CC(=O)C2=C(C1)NC(=S)C(C#N)[C@@H]2c1ccccc1 ZINC000100346735 431981756 /nfs/dbraw/zinc/98/17/56/431981756.db2.gz VHILVZXCKMZRHS-DOMZBBRYSA-N 0 3 310.422 3.484 50 30 DGEAHN CCCOc1ccc(C(=O)ON=C2C[C@H](C)N(C)C[C@@H]2C)cc1 ZINC000252628850 432384962 /nfs/dbraw/zinc/38/49/62/432384962.db2.gz SZLKYLKGKTXXLR-KBPBESRZSA-N 0 3 318.417 3.348 50 30 DGEAHN CCN(CC)Cc1cccc(NC(=O)N2CCC[C@H](C#N)C2)c1 ZINC000426651381 433553644 /nfs/dbraw/zinc/55/36/44/433553644.db2.gz SGZFSMFDFTXBNW-MRXNPFEDSA-N 0 3 314.433 3.296 50 30 DGEAHN CCN1C[C@H](C)N(CC(=O)NCc2ccc(Cl)cc2)[C@@H](C)C1 ZINC000328593633 434288359 /nfs/dbraw/zinc/28/83/59/434288359.db2.gz QVWQHUDFASOVDJ-KBPBESRZSA-N 0 3 323.868 3.211 50 30 DGEAHN C=C(C)CN(CC)C(=O)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000000236141 518591285 /nfs/dbraw/zinc/59/12/85/518591285.db2.gz OWCHEZUZTVVZOI-UHFFFAOYSA-N 0 3 316.445 3.029 50 30 DGEAHN CC[C@@H]1CCCCN1CCNC(=O)Nc1ccc(CC#N)cc1 ZINC000071904957 523169560 /nfs/dbraw/zinc/16/95/60/523169560.db2.gz LPGRJAJXONEUQF-QGZVFWFLSA-N 0 3 314.433 3.139 50 30 DGEAHN N#CCCCOc1cccc(CN2CCN3CCCC[C@@H]3C2)c1 ZINC000092616062 526446009 /nfs/dbraw/zinc/44/60/09/526446009.db2.gz UITYPMATZUQFRV-GOSISDBHSA-N 0 3 313.445 3.039 50 30 DGEAHN CC[C@@H](CN(C)C)NC(=O)c1cccc(-c2cccc(C#N)c2)c1 ZINC000426409176 529471292 /nfs/dbraw/zinc/47/12/92/529471292.db2.gz BYZPJTDWKMCPTL-IBGZPJMESA-N 0 3 321.424 3.295 50 30 DGEAHN Cc1ccc(OCC(=O)C(C#N)C(=O)Nc2cccc(C)c2)cc1 ZINC000103504068 432010725 /nfs/dbraw/zinc/01/07/25/432010725.db2.gz JIVBMQBSOSDGDD-QGZVFWFLSA-N 0 3 322.364 3.030 50 30 DGEAHN CN(C)C1(C#CC(O)(c2ccccc2)c2ccccc2)CCC1 ZINC000067192396 432028329 /nfs/dbraw/zinc/02/83/29/432028329.db2.gz RAVDCCKEITVTIX-UHFFFAOYSA-N 0 3 305.421 3.410 50 30 DGEAHN C[C@@H](C#CCN1CCCCC1)OCCOCc1ccccc1 ZINC000002182883 257262627 /nfs/dbraw/zinc/26/26/27/257262627.db2.gz VBBJXPHTOKZIFV-SFHVURJKSA-N 0 3 301.430 3.098 50 30 DGEAHN C=C(C)CN1CCC(NC(=O)N[C@H](C)c2ccc(F)cc2)CC1 ZINC000069590453 431202707 /nfs/dbraw/zinc/20/27/07/431202707.db2.gz WUUPFXLXOPPEIU-CQSZACIVSA-N 0 3 319.424 3.226 50 30 DGEAHN COc1ccc([C@@H]2C=C(c3cccs3)NC(=O)C2C#N)cc1 ZINC000001506313 431230536 /nfs/dbraw/zinc/23/05/36/431230536.db2.gz VMRNHRZFIMVQOH-UONOGXRCSA-N 0 3 310.378 3.151 50 30 DGEAHN CCCCCCCN[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000002940947 431279240 /nfs/dbraw/zinc/27/92/40/431279240.db2.gz DFQSQTDEQOWULR-OAHLLOKOSA-N 0 3 306.381 3.018 50 30 DGEAHN C=CCCC(=O)NCC1CCN(Cc2ccccc2F)CC1 ZINC000071885787 431307647 /nfs/dbraw/zinc/30/76/47/431307647.db2.gz JGDNYBBMJAAARZ-UHFFFAOYSA-N 0 3 304.409 3.120 50 30 DGEAHN N#Cc1ccc(C(=O)NC[C@H](c2ccccc2)N2CCCC2)cc1 ZINC000009691768 431444845 /nfs/dbraw/zinc/44/48/45/431444845.db2.gz RGGNWDZUQZVQRL-LJQANCHMSA-N 0 3 319.408 3.125 50 30 DGEAHN CCSc1ccccc1C(=O)NCC#CCN1CCCCC1 ZINC000075164776 431460511 /nfs/dbraw/zinc/46/05/11/431460511.db2.gz YUNICCMGCUAPSG-UHFFFAOYSA-N 0 3 316.470 3.018 50 30 DGEAHN Cc1ccccc1CN1CCC(Nc2ccc(C#N)cn2)CC1 ZINC000048290359 431922529 /nfs/dbraw/zinc/92/25/29/431922529.db2.gz GJWCOLZVQSOIII-UHFFFAOYSA-N 0 3 306.413 3.338 50 30 DGEAHN C=CCn1cc(CNC[C@@H](c2sccc2C)N(C)C)c(C)n1 ZINC000055166642 431977022 /nfs/dbraw/zinc/97/70/22/431977022.db2.gz BFKBNXYOFPLNHD-INIZCTEOSA-N 0 3 318.490 3.140 50 30 DGEAHN CSc1ccc(O[C@@H](C)C(=O)C(C#N)c2ccccn2)cc1 ZINC000096420358 431947256 /nfs/dbraw/zinc/94/72/56/431947256.db2.gz VHIOBPDQTUSHRJ-WFASDCNBSA-N 0 3 312.394 3.447 50 30 DGEAHN CSc1ccc(O[C@H](C)C(=O)C(C#N)c2ccccn2)cc1 ZINC000096420359 431947285 /nfs/dbraw/zinc/94/72/85/431947285.db2.gz VHIOBPDQTUSHRJ-DOMZBBRYSA-N 0 3 312.394 3.447 50 30 DGEAHN N#Cc1cccc(CNC[C@H](c2ccco2)N2CCCCC2)c1 ZINC000053095672 431960476 /nfs/dbraw/zinc/96/04/76/431960476.db2.gz MRSBUUKJEJQGHR-GOSISDBHSA-N 0 3 309.413 3.468 50 30 DGEAHN CC(C)[C@@H]1CCCN([C@H](C)C(=O)NC2(C#N)CCCCC2)CC1 ZINC000252515853 432383050 /nfs/dbraw/zinc/38/30/50/432383050.db2.gz OBLRNUNVODUUJA-IAGOWNOFSA-N 0 3 319.493 3.476 50 30 DGEAHN CCOc1ccc([C@H](C)NC(=O)[C@@]2(F)CCNC2)cc1OCC ZINC000328587713 434284929 /nfs/dbraw/zinc/28/49/29/434284929.db2.gz FPTSMAONWRCECD-YVEFUNNKSA-N 0 3 324.396 3.203 50 30 DGEAHN CN=C(NC[C@H](c1cccc(OC)c1)N(C)C)c1cccs1 ZINC000057991439 518568951 /nfs/dbraw/zinc/56/89/51/518568951.db2.gz OCVPLNDJODRSIL-OAHLLOKOSA-N 0 3 317.458 3.026 50 30 DGEAHN CN(CCC#N)C(=O)CCN1CCC[C@@H]1c1cccc(Cl)c1 ZINC000092794405 522669463 /nfs/dbraw/zinc/66/94/63/522669463.db2.gz DEBJFVROIQBANX-MRXNPFEDSA-N 0 3 319.836 3.239 50 30 DGEAHN N#CC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 ZINC000040287955 526494938 /nfs/dbraw/zinc/49/49/38/526494938.db2.gz PIVPFMDUXAQNET-MRXNPFEDSA-N 0 3 317.392 3.209 50 30 DGEAHN CCN(CC)c1ccc(/C=[NH+]/[C@@H]2CN(C(C)C)C[C@@H]2C)c([O-])c1 ZINC000129363227 528293266 /nfs/dbraw/zinc/29/32/66/528293266.db2.gz UTJCCVZLJRITEY-TZPTYAJZSA-N 0 3 317.477 3.386 50 30 DGEAHN CC1(C#N)CCN(C2CCN(c3ccccc3F)CC2)CC1 ZINC000670448194 547756306 /nfs/dbraw/zinc/75/63/06/547756306.db2.gz VBGJEYHSHNLQRX-UHFFFAOYSA-N 0 3 301.409 3.420 50 30 DGEAHN N#CC(C(=O)CCCc1cccs1)C(=O)Nc1ccccc1 ZINC000103504261 432011050 /nfs/dbraw/zinc/01/10/50/432011050.db2.gz UEVBHWWKXVEHMN-OAHLLOKOSA-N 0 3 312.394 3.418 50 30 DGEAHN Cc1cccc(NC(=O)C(C#N)C(=O)c2cc(F)cc(F)c2)c1 ZINC000103504078 432011197 /nfs/dbraw/zinc/01/11/97/432011197.db2.gz WSMPVEZALVSEBQ-OAHLLOKOSA-N 0 3 314.291 3.234 50 30 DGEAHN CC1CCN(CCC(=O)Nc2sc3c(c2C#N)CCC3)CC1 ZINC000022198208 182312717 /nfs/dbraw/zinc/31/27/17/182312717.db2.gz BJWPTTRNOSEPQP-UHFFFAOYSA-N 0 3 317.458 3.169 50 30 DGEAHN C[C@H](C#CCN1CCCCC1)OCCOCc1ccccc1 ZINC000002182884 257262215 /nfs/dbraw/zinc/26/22/15/257262215.db2.gz VBBJXPHTOKZIFV-GOSISDBHSA-N 0 3 301.430 3.098 50 30 DGEAHN N#Cc1cccc(NC(=O)N2CCC[C@@H]2CN2CCCCC2)c1 ZINC000069221120 431172000 /nfs/dbraw/zinc/17/20/00/431172000.db2.gz PDPHBYWLPCRGLW-QGZVFWFLSA-N 0 3 312.417 3.040 50 30 DGEAHN CN1CCC[C@H](C#CC(O)(c2ccccc2)c2ccccc2)C1 ZINC000001234575 431215276 /nfs/dbraw/zinc/21/52/76/431215276.db2.gz CFJKVVGMVJHFFV-GOSISDBHSA-N 0 3 305.421 3.268 50 30 DGEAHN N#Cc1cccc(C(=O)NCC2=CCN([C@@H]3C=CCCC3)CC2)c1 ZINC000071278514 431276475 /nfs/dbraw/zinc/27/64/75/431276475.db2.gz GFMDGJDOGOCTCW-LJQANCHMSA-N 0 3 321.424 3.029 50 30 DGEAHN C=C(C)c1cccc(C(C)(C)NC(=O)NCCN2CCCC2)c1 ZINC000012859545 431532488 /nfs/dbraw/zinc/53/24/88/431532488.db2.gz OCNADYAKPWWBTM-UHFFFAOYSA-N 0 3 315.461 3.350 50 30 DGEAHN C#CCN1CCC(C(=O)N[C@H](C)c2ccc(C(C)C)cc2)CC1 ZINC000048265028 431922525 /nfs/dbraw/zinc/92/25/25/431922525.db2.gz GXUJICPVZGILMY-MRXNPFEDSA-N 0 3 312.457 3.332 50 30 DGEAHN C[C@H]1COC2(CCN(Cc3ccccc3C(C)(C)C#N)CC2)O1 ZINC000089941321 431886395 /nfs/dbraw/zinc/88/63/95/431886395.db2.gz NRKIJDICGRWOQW-HNNXBMFYSA-N 0 3 314.429 3.215 50 30 DGEAHN Cc1cc(C(C#N)C(=O)C=Cc2ccc(N(C)C)cc2)nc(C)n1 ZINC000098054976 431977151 /nfs/dbraw/zinc/97/71/51/431977151.db2.gz GWZNHIIYJXLRHT-CGQZWFTASA-N 0 3 320.396 3.049 50 30 DGEAHN N#CC(C(=O)C=Cc1cnn(-c2ccccc2)c1)c1ccccn1 ZINC000049456697 431940558 /nfs/dbraw/zinc/94/05/58/431940558.db2.gz YVXXMLBJNMSVJV-IBSYWUHOSA-N 0 3 314.348 3.157 50 30 DGEAHN Cc1cc(C)c(C#N)c(NCCCN2CCc3ccccc3C2)n1 ZINC000097220630 431965263 /nfs/dbraw/zinc/96/52/63/431965263.db2.gz ZPLWBIAAQXOGGR-UHFFFAOYSA-N 0 3 320.440 3.430 50 30 DGEAHN N#Cc1cc(CN(C[C@H]2CCCO2)[C@H]2CCSC2)ccc1F ZINC000245919570 432870512 /nfs/dbraw/zinc/87/05/12/432870512.db2.gz SJKIBMATILFUHT-JKSUJKDBSA-N 0 3 320.433 3.184 50 30 DGEAHN C[C@H](CN1C[C@H](C)C[C@H](C)C1)NC(=O)c1occc1CN(C)C ZINC000328590164 434288927 /nfs/dbraw/zinc/28/89/27/434288927.db2.gz ZAJMVRHGQCJBQF-QLFBSQMISA-N 0 3 321.465 3.012 50 30 DGEAHN CC(C)(C)[C@@H](NCC(=O)N[C@](C)(C#N)C1CC1)c1ccccc1 ZINC000053617996 500598809 /nfs/dbraw/zinc/59/88/09/500598809.db2.gz WFKUUUXQBFTMNH-PKOBYXMFSA-N 0 3 313.445 3.172 50 30 DGEAHN C/C=C\c1ccc(OCC(=O)C(C#N)c2ccccn2)c(OC)c1 ZINC000049456359 518568918 /nfs/dbraw/zinc/56/89/18/518568918.db2.gz UEZMZLOVYDXKTC-OMVNSRBRSA-N 0 3 322.364 3.379 50 30 DGEAHN C=CCN(Cc1cccc(OC)c1)C(=O)[C@@H]1CCCCCN1C ZINC000055359303 518784055 /nfs/dbraw/zinc/78/40/55/518784055.db2.gz SEYCZHZPTXOQIL-SFHVURJKSA-N 0 3 316.445 3.084 50 30 DGEAHN C=CCOC[C@@H](O)CN(Cc1ccccc1)Cc1ccccc1 ZINC000036096859 518988665 /nfs/dbraw/zinc/98/86/65/518988665.db2.gz JZFILVXDGURHJM-FQEVSTJZSA-N 0 3 311.425 3.252 50 30 DGEAHN CCCn1ccnc1SCC(=O)C(C#N)c1nc(C)cs1 ZINC000023138700 521662666 /nfs/dbraw/zinc/66/26/66/521662666.db2.gz FLAAYVCGIABLPX-NSHDSACASA-N 0 3 320.443 3.027 50 30 DGEAHN Cc1cc(C(C#N)C(=O)C=Cc2ccc(N(C)C)cc2)nc(C)n1 ZINC000049404915 655523212 /nfs/dbraw/zinc/52/32/12/655523212.db2.gz GWZNHIIYJXLRHT-PYUISTEWSA-N 0 3 320.396 3.049 50 30 DGEAHN N#CCc1cccc(C(=O)Nc2cnccc2N2CCCCC2)c1 ZINC000079041096 185148177 /nfs/dbraw/zinc/14/81/77/185148177.db2.gz FZVRGTCTLFFTJC-UHFFFAOYSA-N 0 3 320.396 3.390 50 30 DGEAHN C[C@@H]1C[C@H](C(=O)C(C#N)c2nc3ccccc3s2)CCO1 ZINC000095463813 185371436 /nfs/dbraw/zinc/37/14/36/185371436.db2.gz UUYMCORNRFIJQZ-IJLUTSLNSA-N 0 3 300.383 3.288 50 30 DGEAHN COc1ccc(CN2CCCC2)cc1Oc1cccc(C#N)n1 ZINC000067895143 190731595 /nfs/dbraw/zinc/73/15/95/190731595.db2.gz YOFLWYUJJWGZAU-UHFFFAOYSA-N 0 3 309.369 3.350 50 30 DGEAHN CN(C)[C@H](CNc1ccc([N+](=O)[O-])cc1C#N)c1ccccc1 ZINC000005688260 181272573 /nfs/dbraw/zinc/27/25/73/181272573.db2.gz MGKZWTDSFJZBQQ-QGZVFWFLSA-N 0 3 310.357 3.181 50 30 DGEAHN N#Cc1csc(CN2CCC[C@@H](c3nnc4ccccn43)C2)c1 ZINC000179781017 432069932 /nfs/dbraw/zinc/06/99/32/432069932.db2.gz LLQDESMBQCKJFG-CQSZACIVSA-N 0 3 323.425 3.042 50 30 DGEAHN CCN(CC)c1ccc(/C=[NH+]/[C@@H]2CN(C(C)C)C[C@H]2C)c([O-])c1 ZINC000246293217 432116446 /nfs/dbraw/zinc/11/64/46/432116446.db2.gz UTJCCVZLJRITEY-OYABHWKLSA-N 0 3 317.477 3.386 50 30 DGEAHN CN(C)Cc1ccc(CN(C)C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000058232227 184092627 /nfs/dbraw/zinc/09/26/27/184092627.db2.gz FDHLFMZFYSEFHV-UHFFFAOYSA-N 0 3 322.412 3.284 50 30 DGEAHN CN(CC(=O)Nc1sc2c(c1C#N)CCC2)C1CCCCC1 ZINC000007786665 431363777 /nfs/dbraw/zinc/36/37/77/431363777.db2.gz AMLLMORKSUSTAG-UHFFFAOYSA-N 0 3 317.458 3.311 50 30 DGEAHN N#CC(Cc1cccc2[nH]ccc21)C(=O)NCCc1ccccc1 ZINC000044889715 431878238 /nfs/dbraw/zinc/87/82/38/431878238.db2.gz BZCKVIBENRCWEG-KRWDZBQOSA-N 0 3 317.392 3.209 50 30 DGEAHN CC(C)NC(=O)Nc1ccc(CNCc2cccc(C#N)c2)cc1 ZINC000048784971 431932434 /nfs/dbraw/zinc/93/24/34/431932434.db2.gz SMIDEDMKOWLQOI-UHFFFAOYSA-N 0 3 322.412 3.378 50 30 DGEAHN COc1ccc(C(=O)C2CCN([C@@H]3CC[C@H](C#N)C3)CC2)cc1 ZINC000225846280 432700398 /nfs/dbraw/zinc/70/03/98/432700398.db2.gz LNNLSNUONWFIIR-WMLDXEAASA-N 0 3 312.413 3.282 50 30 DGEAHN CN(C)c1cccc(C([O-])=C(C#N)c2cnc3ccccc3n2)c1 ZINC000330031776 432889942 /nfs/dbraw/zinc/88/99/42/432889942.db2.gz DBRNUHDGHYQLIF-OAHLLOKOSA-N 0 3 316.364 3.186 50 30 DGEAHN CN(C)c1cccc(C(=O)C(C#N)c2cnc3ccccc3n2)c1 ZINC000330031776 432889945 /nfs/dbraw/zinc/88/99/45/432889945.db2.gz DBRNUHDGHYQLIF-OAHLLOKOSA-N 0 3 316.364 3.186 50 30 DGEAHN C/C=C\c1ccc(OCC(=O)C(C#N)c2ccccn2)c(OC)c1 ZINC000049456357 518570302 /nfs/dbraw/zinc/57/03/02/518570302.db2.gz UEZMZLOVYDXKTC-BYPUDFOVSA-N 0 3 322.364 3.379 50 30 DGEAHN N#CC(C(=O)c1cnn(-c2ccccc2Cl)c1)c1ccccn1 ZINC000050205759 526495569 /nfs/dbraw/zinc/49/55/69/526495569.db2.gz DLWDYYUYKGXVTR-CYBMUJFWSA-N 0 3 322.755 3.411 50 30 DGEAHN Cc1ccc(CN(CCCO)Cc2ccc(C#N)cc2)s1 ZINC000063845826 432007672 /nfs/dbraw/zinc/00/76/72/432007672.db2.gz XQCCWZHGMKSTTR-UHFFFAOYSA-N 0 3 300.427 3.313 50 30 DGEAHN Cc1cccc(NC(=O)C(C#N)C(=O)COc2cccc(C)c2)c1 ZINC000103504059 432011092 /nfs/dbraw/zinc/01/10/92/432011092.db2.gz LUHSUNNODMPAKK-QGZVFWFLSA-N 0 3 322.364 3.030 50 30 DGEAHN CCN(CC)Cc1cccc(C(=O)Nc2ccc(C#N)nc2)c1 ZINC000067908952 432044974 /nfs/dbraw/zinc/04/49/74/432044974.db2.gz AENRPXIBLFMDGT-UHFFFAOYSA-N 0 3 308.385 3.047 50 30 DGEAHN Cc1ncccc1CN[C@H]1CCCN(c2ccc(C#N)cc2F)C1 ZINC000109351765 194259110 /nfs/dbraw/zinc/25/91/10/194259110.db2.gz MOCHXRMOHSIFNR-KRWDZBQOSA-N 0 3 324.403 3.159 50 30 DGEAHN CCCc1ccc(C(=O)C(C#N)c2nnc3n2CCCCC3)cc1 ZINC000064102240 184292386 /nfs/dbraw/zinc/29/23/86/184292386.db2.gz ZOTQWXABNXFVPL-MRXNPFEDSA-N 0 3 322.412 3.447 50 30 DGEAHN COc1ccc(C(C#N)c2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1 ZINC000066087414 184388340 /nfs/dbraw/zinc/38/83/40/184388340.db2.gz ZQQDNWGVHOFHOE-MRXNPFEDSA-N 0 3 318.292 3.002 50 30 DGEAHN Cn1cc(-c2ccccc2CNCc2cccc(C#N)c2)cn1 ZINC000362677912 257236148 /nfs/dbraw/zinc/23/61/48/257236148.db2.gz XEOUUSBOLMCHGS-UHFFFAOYSA-N 0 3 302.381 3.249 50 30 DGEAHN C=C(C)CN1CCC(NC(=O)N(C)Cc2ccccc2C)CC1 ZINC000071879952 431303821 /nfs/dbraw/zinc/30/38/21/431303821.db2.gz CAIXLYKEBRTORK-UHFFFAOYSA-N 0 3 315.461 3.177 50 30 DGEAHN C=CCN(C)Cc1ccc(C(=O)N2CCn3cccc3[C@@H]2C)cc1 ZINC000075138202 431458420 /nfs/dbraw/zinc/45/84/20/431458420.db2.gz KTCSDRLMLIZREA-INIZCTEOSA-N 0 3 323.440 3.323 50 30 DGEAHN C=CCn1cc(CNC[C@H](c2sccc2C)N(C)C)c(C)n1 ZINC000055166637 431977379 /nfs/dbraw/zinc/97/73/79/431977379.db2.gz BFKBNXYOFPLNHD-MRXNPFEDSA-N 0 3 318.490 3.140 50 30 DGEAHN N#CC(C(=O)C=Cc1cnn(-c2ccccc2)c1)c1ccccn1 ZINC000049456699 431940403 /nfs/dbraw/zinc/94/04/03/431940403.db2.gz YVXXMLBJNMSVJV-DOOKAGJSSA-N 0 3 314.348 3.157 50 30 DGEAHN CC(C)(C)[C@H](NCC(=O)N[C@@](C)(C#N)C1CC1)c1cccs1 ZINC000052838483 431958066 /nfs/dbraw/zinc/95/80/66/431958066.db2.gz HYCVJAXOYLFPFA-WBVHZDCISA-N 0 3 319.474 3.233 50 30 DGEAHN Cc1ccc(C)c(CC(=O)C(C#N)C(=O)Nc2ccccc2F)c1 ZINC000100790664 431982570 /nfs/dbraw/zinc/98/25/70/431982570.db2.gz UIDRQFZSVSCTFA-OAHLLOKOSA-N 0 3 324.355 3.333 50 30 DGEAHN Cn1cc(C=Nc2ccc(N3CCNCC3)cc2)c2ccccc21 ZINC000252615353 432384519 /nfs/dbraw/zinc/38/45/19/432384519.db2.gz JRJVLLKWUFZWBZ-UHFFFAOYSA-N 0 3 318.424 3.339 50 30 DGEAHN C[C@@H]1CN(Cc2ccccn2)CC[C@H]1Nc1cccc(F)c1C#N ZINC000252671168 432386919 /nfs/dbraw/zinc/38/69/19/432386919.db2.gz MWTRZQPDQLFVPO-RDTXWAMCSA-N 0 3 324.403 3.415 50 30 DGEAHN CC[C@H](CC#N)N[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@H]1C ZINC000496080691 435208639 /nfs/dbraw/zinc/20/86/39/435208639.db2.gz JOCWBQVTOLZYNH-RBSFLKMASA-N 0 3 309.454 3.304 50 30 DGEAHN C#CCOC[C@@H](O)CN(Cc1ccccc1)Cc1ccc(C)cc1 ZINC000036101777 518305311 /nfs/dbraw/zinc/30/53/11/518305311.db2.gz RSFMYHPVFPAWDS-NRFANRHFSA-N 0 3 323.436 3.008 50 30 DGEAHN C=CCCC(=O)N[C@@H]1CCCN(CCCc2ccccc2)C1 ZINC000012573707 518695820 /nfs/dbraw/zinc/69/58/20/518695820.db2.gz UFBMQGOQJRQUTO-GOSISDBHSA-N 0 3 300.446 3.166 50 30 DGEAHN N#CC(C(=O)CCc1ccccc1)C(=O)NCc1ccccc1 ZINC000082076677 526489278 /nfs/dbraw/zinc/48/92/78/526489278.db2.gz BAHIKSYOERSVDJ-KRWDZBQOSA-N 0 3 306.365 3.485 50 30 DGEAHN N#CC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 ZINC000040287954 526508949 /nfs/dbraw/zinc/50/89/49/526508949.db2.gz PIVPFMDUXAQNET-INIZCTEOSA-N 0 3 317.392 3.209 50 30 DGEAHN C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1Cc1cc(=O)[nH]c(=O)[nH]1 ZINC001529127071 1187534849 /nfs/dbraw/zinc/53/48/49/1187534849.db2.gz ZTRWSKZKCFBGTM-SJORKVTESA-N 0 3 323.396 3.336 50 30 DGEAHN N#CC(C(=O)Nc1ccccn1)C(=O)c1cc2ccccc2s1 ZINC000103277214 432005732 /nfs/dbraw/zinc/00/57/32/432005732.db2.gz GSRQAMYAAMRZKP-LBPRGKRZSA-N 0 3 321.361 3.257 50 30 DGEAHN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccccc1CN(C)C ZINC000024812567 182391859 /nfs/dbraw/zinc/39/18/59/182391859.db2.gz CEKMGCITFXZHEE-CQSZACIVSA-N 0 3 323.396 3.026 50 30 DGEAHN N#Cc1ccccc1NC(=O)CCN(Cc1ccco1)C1CC1 ZINC000058440720 184119078 /nfs/dbraw/zinc/11/90/78/184119078.db2.gz LIAIFBSKCKDQDD-UHFFFAOYSA-N 0 3 309.369 3.144 50 30 DGEAHN C(#CCN1CCCCC1)COCCCOCc1ccccc1 ZINC000002311161 257262846 /nfs/dbraw/zinc/26/28/46/257262846.db2.gz DWCBATBWYXLYPH-UHFFFAOYSA-N 0 3 301.430 3.099 50 30 DGEAHN CC(C)[C@H](Oc1ccccc1C#N)C(=O)C(C#N)c1ccccn1 ZINC000071820773 431291855 /nfs/dbraw/zinc/29/18/55/431291855.db2.gz KRNXODPZXNGMMO-BEFAXECRSA-N 0 3 319.364 3.233 50 30 DGEAHN C=CCOc1ccccc1CN1CCC[C@@H](C(=O)OCC)C1 ZINC000002893869 431274262 /nfs/dbraw/zinc/27/42/62/431274262.db2.gz OHOMNOQXIKBNGR-MRXNPFEDSA-N 0 3 303.402 3.027 50 30 DGEAHN N#Cc1cccc(C(=O)NCC2=CCN([C@H]3C=CCCC3)CC2)c1 ZINC000071278513 431275499 /nfs/dbraw/zinc/27/54/99/431275499.db2.gz GFMDGJDOGOCTCW-IBGZPJMESA-N 0 3 321.424 3.029 50 30 DGEAHN N#Cc1cccc(CNCc2ccccc2Cn2ccnc2)c1 ZINC000030651631 431745726 /nfs/dbraw/zinc/74/57/26/431745726.db2.gz RCIZBJSJBSWAPF-UHFFFAOYSA-N 0 3 302.381 3.093 50 30 DGEAHN C=CCc1cc(OCC)cc(C[N@@H+]2CC[C@]3(CCOC3)C2)c1[O-] ZINC000095964961 431929223 /nfs/dbraw/zinc/92/92/23/431929223.db2.gz MKTRYSUJDADGHP-IBGZPJMESA-N 0 3 317.429 3.132 50 30 DGEAHN C=CCc1cc(OCC)cc(C[N@H+]2CC[C@]3(CCOC3)C2)c1[O-] ZINC000095964961 431929225 /nfs/dbraw/zinc/92/92/25/431929225.db2.gz MKTRYSUJDADGHP-IBGZPJMESA-N 0 3 317.429 3.132 50 30 DGEAHN Cc1ccccc1CN1CCC(Nc2ncccc2C#N)CC1 ZINC000052406900 431955577 /nfs/dbraw/zinc/95/55/77/431955577.db2.gz ZFNDNJVWCUGSSO-UHFFFAOYSA-N 0 3 306.413 3.338 50 30 DGEAHN CCCOc1ccc(C(=O)ON=C2C[C@H](C)N(C)C[C@H]2C)cc1 ZINC000252628851 432385109 /nfs/dbraw/zinc/38/51/09/432385109.db2.gz SZLKYLKGKTXXLR-KGLIPLIRSA-N 0 3 318.417 3.348 50 30 DGEAHN CCN(CC)C(=O)C1CCN([C@H](C)c2cccc(C#N)c2)CC1 ZINC000225457266 432691741 /nfs/dbraw/zinc/69/17/41/432691741.db2.gz TUSXBPQWUPVLKP-OAHLLOKOSA-N 0 3 313.445 3.200 50 30 DGEAHN CN(C)c1cccc(C([O-])=C(C#N)c2cnc3ccccc3n2)c1 ZINC000330031774 432889977 /nfs/dbraw/zinc/88/99/77/432889977.db2.gz DBRNUHDGHYQLIF-HNNXBMFYSA-N 0 3 316.364 3.186 50 30 DGEAHN CN(C)c1cccc(C(=O)C(C#N)c2cnc3ccccc3n2)c1 ZINC000330031774 432889980 /nfs/dbraw/zinc/88/99/80/432889980.db2.gz DBRNUHDGHYQLIF-HNNXBMFYSA-N 0 3 316.364 3.186 50 30 DGEAHN C=C(C)COc1ccc(C(=O)N(C)C[C@H]2CCCCN2C)cc1 ZINC000055393474 518613713 /nfs/dbraw/zinc/61/37/13/518613713.db2.gz PZYNYXXIDKEJFR-QGZVFWFLSA-N 0 3 316.445 3.198 50 30 DGEAHN C=CCc1ccccc1OC[C@H](CN1CCCCC1)OC(C)=O ZINC000004015351 519146378 /nfs/dbraw/zinc/14/63/78/519146378.db2.gz HNMXRGSFHXPKGG-SFHVURJKSA-N 0 3 317.429 3.212 50 30 DGEAHN Cc1c(CNCCSCc2ccccc2F)cc(C#N)n1C ZINC000078421940 545748678 /nfs/dbraw/zinc/74/86/78/545748678.db2.gz VJIRGZUGLREZIV-UHFFFAOYSA-N 0 3 317.433 3.367 50 30 DGEAHN C[C@@H]1C[C@@H](C(=O)C(C#N)c2nc3ccccc3s2)CCO1 ZINC000095463815 185371525 /nfs/dbraw/zinc/37/15/25/185371525.db2.gz UUYMCORNRFIJQZ-GRYCIOLGSA-N 0 3 300.383 3.288 50 30 DGEAHN C#CCNC(=O)C(C#N)C(=O)CCc1ccc2ccccc2c1 ZINC000064267456 432008025 /nfs/dbraw/zinc/00/80/25/432008025.db2.gz PGRSJCVVKOFHDF-KRWDZBQOSA-N 0 3 304.349 3.071 50 30 DGEAHN Cc1ccc(C=CC(=O)C(C#N)C(=O)Nc2cccc(C)c2)o1 ZINC000104257337 432016655 /nfs/dbraw/zinc/01/66/55/432016655.db2.gz ODDVHXJQMOTWGR-QWGSZXSUSA-N 0 3 308.337 3.257 50 30 DGEAHN CN(C)[C@@H](CNc1ccc([N+](=O)[O-])cc1C#N)c1ccccc1 ZINC000005688259 181272842 /nfs/dbraw/zinc/27/28/42/181272842.db2.gz MGKZWTDSFJZBQQ-KRWDZBQOSA-N 0 3 310.357 3.181 50 30 DGEAHN CN(Cc1cccc(C#N)c1)Cc1ccccc1-n1cccn1 ZINC000065489294 184352987 /nfs/dbraw/zinc/35/29/87/184352987.db2.gz PWRTWXBCLPAROB-UHFFFAOYSA-N 0 3 302.381 3.376 50 30 DGEAHN C[C@@H](N[C@@H](C)C(=O)N(C)C)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000328587174 533494506 /nfs/dbraw/zinc/49/45/06/533494506.db2.gz CWELDEDXLIUPFA-CABCVRRESA-N 0 3 321.424 3.353 50 30 DGEAHN CCc1c2c3ccccc3nc-2c2c(n1N)CC(C)(C)C/C2=N\N ZINC000005908479 400089895 /nfs/dbraw/zinc/08/98/95/400089895.db2.gz BRBHHQGVFUFQEC-YDZHTSKRSA-N 0 3 321.428 3.053 50 30 DGEAHN COc1ccc([C@@H]2NC(=N)SC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004502343 286364641 /nfs/dbraw/zinc/36/46/41/286364641.db2.gz OAWIVOKLQFIVCK-HNNXBMFYSA-N 0 3 316.426 3.441 50 30 DGEAHN C=C(C)CN1CCC(NC(=O)N[C@@H](C)c2ccc(F)cc2)CC1 ZINC000069590452 431202389 /nfs/dbraw/zinc/20/23/89/431202389.db2.gz WUUPFXLXOPPEIU-AWEZNQCLSA-N 0 3 319.424 3.226 50 30 DGEAHN CC(C)=CCN1CCC(NC(=O)Nc2cccc(C#N)c2)CC1 ZINC000069705387 431212277 /nfs/dbraw/zinc/21/22/77/431212277.db2.gz QNQSVNDGEBGSHP-UHFFFAOYSA-N 0 3 312.417 3.110 50 30 DGEAHN N#Cc1cccc(CNCCc2ccn(-c3ccccc3)n2)c1 ZINC000071792586 431288246 /nfs/dbraw/zinc/28/82/46/431288246.db2.gz LNXLQPFQPZBHEP-UHFFFAOYSA-N 0 3 302.381 3.076 50 30 DGEAHN N#Cc1ccc(C(=O)NC[C@@H](c2ccccc2)N2CCCC2)cc1 ZINC000009691769 431445296 /nfs/dbraw/zinc/44/52/96/431445296.db2.gz RGGNWDZUQZVQRL-IBGZPJMESA-N 0 3 319.408 3.125 50 30 DGEAHN C[C@H](N[C@@H]1CCc2ccccc21)C(=O)Nc1ccccc1C#N ZINC000012797158 431527787 /nfs/dbraw/zinc/52/77/87/431527787.db2.gz GBSSVCRAIKIJOR-SCLBCKFNSA-N 0 3 305.381 3.162 50 30 DGEAHN C[C@H](NCCC(=O)Nc1ccc(C#N)cc1)c1ccccc1F ZINC000012824398 431531706 /nfs/dbraw/zinc/53/17/06/431531706.db2.gz SPZIUHCMULMVKE-ZDUSSCGKSA-N 0 3 311.360 3.377 50 30 DGEAHN C[C@@H](N[C@H]1CCc2ccccc21)C(=O)Nc1ccc(C#N)cc1 ZINC000012998331 431542196 /nfs/dbraw/zinc/54/21/96/431542196.db2.gz HWFQMJOZHOSZOS-ACJLOTCBSA-N 0 3 305.381 3.162 50 30 DGEAHN Cc1cc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)N2C)ccc1F ZINC000067446710 280284514 /nfs/dbraw/zinc/28/45/14/280284514.db2.gz JZKYJANLPKXGOK-BLLLJJGKSA-N 0 3 322.387 3.341 50 30 DGEAHN N#CC(C(=O)OCC(F)(F)F)c1nc2ccccc2s1 ZINC000089874993 431883152 /nfs/dbraw/zinc/88/31/52/431883152.db2.gz SQHQWCYZTBCBAY-ZETCQYMHSA-N 0 3 300.261 3.009 50 30 DGEAHN Cc1ccccc1N1C(=O)C(Oc2ccc(Cl)cc2)[C@@H]1C=O ZINC000000244512 281346743 /nfs/dbraw/zinc/34/67/43/281346743.db2.gz FVHDOECMFMCTOZ-HOTGVXAUSA-N 0 3 315.756 3.010 50 30 DGEAHN CCN1C[C@@H](C)N(CC(=O)NCc2ccc(Cl)cc2)[C@@H](C)C1 ZINC000328593634 434287920 /nfs/dbraw/zinc/28/79/20/434287920.db2.gz QVWQHUDFASOVDJ-OKILXGFUSA-N 0 3 323.868 3.211 50 30 DGEAHN C=CCc1cc(C)ccc1OCCCCN1CCN(C)CC1 ZINC000020118211 519129286 /nfs/dbraw/zinc/12/92/86/519129286.db2.gz GQMVVRUTEPRJJO-UHFFFAOYSA-N 0 3 302.462 3.130 50 30 DGEAHN N=C(N)NN=Cc1ccc(OCc2cccc3ccccc32)cc1 ZINC000033362273 526817281 /nfs/dbraw/zinc/81/72/81/526817281.db2.gz SKTPXAMCYVFMEG-UUYOSTAYSA-N 0 3 318.380 3.236 50 30 DGEAHN CCc1ccc(NC(=O)C(C#N)C(=O)c2ccc(F)cc2)cc1 ZINC000103504523 432010798 /nfs/dbraw/zinc/01/07/98/432010798.db2.gz YVIKEMVYZHQQOM-MRXNPFEDSA-N 0 3 310.328 3.349 50 30 DGEAHN Cc1ccc(C=CC(=O)C(C#N)C(=O)Nc2cccc(C)c2)o1 ZINC000103504065 432010993 /nfs/dbraw/zinc/01/09/93/432010993.db2.gz ODDVHXJQMOTWGR-ROJDOSBLSA-N 0 3 308.337 3.257 50 30 DGEAHN Cc1ccc(OCC(=O)C(C#N)C(=O)Nc2cccc(C)c2)cc1 ZINC000103504072 432011098 /nfs/dbraw/zinc/01/10/98/432011098.db2.gz JIVBMQBSOSDGDD-KRWDZBQOSA-N 0 3 322.364 3.030 50 30 DGEAHN C/N=C1/S/C(=C/c2cccc(OC)c2OC(C)C)C(=O)N1C ZINC000005463263 181246443 /nfs/dbraw/zinc/24/64/43/181246443.db2.gz NRCVZKKFXOHMEU-YDNXFKBOSA-N 0 3 320.414 3.014 50 30 DGEAHN CCOC(=O)CCC[C@@](C#N)(CCN(C)C)c1ccccc1 ZINC000005592149 181261065 /nfs/dbraw/zinc/26/10/65/181261065.db2.gz TWFGFHDRKVOXMB-SFHVURJKSA-N 0 3 302.418 3.133 50 30 DGEAHN CCOC(=O)CCC[C@](C#N)(CCN(C)C)c1ccccc1 ZINC000005592148 181261245 /nfs/dbraw/zinc/26/12/45/181261245.db2.gz TWFGFHDRKVOXMB-GOSISDBHSA-N 0 3 302.418 3.133 50 30 DGEAHN C[C@@H]1COC2(CCN(Cc3ccccc3C(C)(C)C#N)CC2)O1 ZINC000089941320 192915378 /nfs/dbraw/zinc/91/53/78/192915378.db2.gz NRKIJDICGRWOQW-OAHLLOKOSA-N 0 3 314.429 3.215 50 30 DGEAHN CN(C)CCNc1nc(-c2ccco2)c2c(c1C#N)CCCC2 ZINC000006719508 181376630 /nfs/dbraw/zinc/37/66/30/181376630.db2.gz VHNLDJYDKDBUQE-UHFFFAOYSA-N 0 3 310.401 3.066 50 30 DGEAHN Cc1ccc(-c2nc(C#N)c(NCCN3CCCCC3)o2)cc1 ZINC000000071070 431120177 /nfs/dbraw/zinc/12/01/77/431120177.db2.gz HGIZFFRAMZIBOQ-UHFFFAOYSA-N 0 3 310.401 3.420 50 30 DGEAHN C[C@@H]1C[C@H](C(=O)C(C#N)c2nc3ccccc3s2)CCO1 ZINC000108167262 431127668 /nfs/dbraw/zinc/12/76/68/431127668.db2.gz UUYMCORNRFIJQZ-UTUOFQBUSA-N 0 3 300.383 3.288 50 30 DGEAHN CN(C)Cc1csc(-c2cc(-c3ccc[nH]3)nc(N)c2C#N)c1 ZINC000071498881 431283459 /nfs/dbraw/zinc/28/34/59/431283459.db2.gz UFDSGLUALFCFIN-UHFFFAOYSA-N 0 3 323.425 3.321 50 30 DGEAHN CCCN1CCc2nc(N)c(C#N)c(-c3cc(C)c(C)o3)c2C1 ZINC000072156441 431331378 /nfs/dbraw/zinc/33/13/78/431331378.db2.gz KXRHIRWRLDDKRR-UHFFFAOYSA-N 0 3 310.401 3.180 50 30 DGEAHN Cc1ccc(OCC(=O)C(C#N)c2nc3ccccc3[nH]2)cc1 ZINC000012575600 431520095 /nfs/dbraw/zinc/52/00/95/431520095.db2.gz IESGNHGSSWCMRG-AWEZNQCLSA-N 0 3 305.337 3.127 50 30 DGEAHN CCC(C)(C)NCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000012792535 431527583 /nfs/dbraw/zinc/52/75/83/431527583.db2.gz ROQBKAWBSCFLJT-LLVKDONJSA-N 0 3 319.474 3.461 50 30 DGEAHN C#Cc1ccc(CN(CCO)Cc2cccc(OCC)c2)cc1 ZINC000055197526 431978571 /nfs/dbraw/zinc/97/85/71/431978571.db2.gz OKLWFZQFXVUKLH-UHFFFAOYSA-N 0 3 309.409 3.061 50 30 DGEAHN Cc1cc([C@@H]2CCCN2CCCOc2ccc(C#N)cc2)on1 ZINC000052010713 431953782 /nfs/dbraw/zinc/95/37/82/431953782.db2.gz QKVBIBSKUKHVTG-KRWDZBQOSA-N 0 3 311.385 3.461 50 30 DGEAHN CC(C)(C)[C@@H](NCC(=O)N[C@](C)(C#N)C1CC1)c1cccs1 ZINC000052838491 431958116 /nfs/dbraw/zinc/95/81/16/431958116.db2.gz HYCVJAXOYLFPFA-DOTOQJQBSA-N 0 3 319.474 3.233 50 30 DGEAHN COC(=O)c1scc(-c2ccc(OC)cc2)c1/N=C/N(C)C ZINC000100025598 431980692 /nfs/dbraw/zinc/98/06/92/431980692.db2.gz RQJPBKDUFDWIAU-LICLKQGHSA-N 0 3 318.398 3.432 50 30 DGEAHN Cc1ccc(C)c(CC(=O)C(C#N)C(=O)Nc2ccccc2F)c1 ZINC000100790667 431982499 /nfs/dbraw/zinc/98/24/99/431982499.db2.gz UIDRQFZSVSCTFA-HNNXBMFYSA-N 0 3 324.355 3.333 50 30 DGEAHN CCc1ocnc1C(=O)NCC(C)(C)N1CCC[C@@H](CC)C1 ZINC000330859852 432925745 /nfs/dbraw/zinc/92/57/45/432925745.db2.gz RNNGUPOUHYFJAC-CYBMUJFWSA-N 0 3 307.438 3.442 50 30 DGEAHN C=CCn1cc(CNCCOc2ccccc2Cl)c(C)n1 ZINC000055211544 519279995 /nfs/dbraw/zinc/27/99/95/519279995.db2.gz VQWSIZQNKRQBGO-UHFFFAOYSA-N 0 3 305.809 3.200 50 30 DGEAHN CCc1cccc(OCC(=O)C(C#N)c2nc3ccccc3[nH]2)c1 ZINC000040461115 521774400 /nfs/dbraw/zinc/77/44/00/521774400.db2.gz HLSOINKXQDEGNJ-OAHLLOKOSA-N 0 3 319.364 3.381 50 30 DGEAHN COc1ccccc1CC(=O)C(C#N)C(=O)NCc1ccccc1 ZINC000065480492 524388869 /nfs/dbraw/zinc/38/88/69/524388869.db2.gz DIDUJGHCPDGGAW-MRXNPFEDSA-N 0 3 322.364 3.103 50 30 DGEAHN N#CC(C(=O)c1cnn(-c2ccccc2Cl)c1)c1ccccn1 ZINC000050205758 526508899 /nfs/dbraw/zinc/50/88/99/526508899.db2.gz DLWDYYUYKGXVTR-ZDUSSCGKSA-N 0 3 322.755 3.411 50 30 DGEAHN N#CC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1 ZINC000040267288 526509170 /nfs/dbraw/zinc/50/91/70/526509170.db2.gz AHDNLDJFZJDLIC-HNNXBMFYSA-N 0 3 303.365 3.167 50 30 DGEAHN CC(C)N(CCC(=O)Nc1ccc(C#N)cc1)Cc1cccnc1 ZINC000095446675 185367509 /nfs/dbraw/zinc/36/75/09/185367509.db2.gz MKYKUVWKRWOEIA-UHFFFAOYSA-N 0 3 322.412 3.192 50 30 DGEAHN COc1cc(Oc2ccc(C#N)cn2)ccc1CN1CCCC1 ZINC000067587114 432033018 /nfs/dbraw/zinc/03/30/18/432033018.db2.gz VGAUGNUGHCBBLZ-UHFFFAOYSA-N 0 3 309.369 3.350 50 30 DGEAHN N#Cc1ccc(N[C@H]2CCN(Cc3ccccc3)C2)c([N+](=O)[O-])c1 ZINC000023075031 182346486 /nfs/dbraw/zinc/34/64/86/182346486.db2.gz SONUUTWJYAOJOR-INIZCTEOSA-N 0 3 322.368 3.153 50 30 DGEAHN Cc1nccn1-c1ccc(CNCc2cccc(C#N)c2)cc1F ZINC000058114079 184076190 /nfs/dbraw/zinc/07/61/90/184076190.db2.gz QOOQNPPGWSBLMO-UHFFFAOYSA-N 0 3 320.371 3.481 50 30 DGEAHN N#Cc1cccc(NC(=O)N2CCC[C@H]2CN2CCCCC2)c1 ZINC000069221121 431172054 /nfs/dbraw/zinc/17/20/54/431172054.db2.gz PDPHBYWLPCRGLW-KRWDZBQOSA-N 0 3 312.417 3.040 50 30 DGEAHN CCc1ccc(OCC(=O)C(C#N)c2nc3ccccc3[nH]2)cc1 ZINC000003263833 431288571 /nfs/dbraw/zinc/28/85/71/431288571.db2.gz PJBWJSSFJVHFCU-HNNXBMFYSA-N 0 3 319.364 3.381 50 30 DGEAHN C=C(C)CN(C)C(=O)C1(N2CCCCC2)Cc2ccccc2C1 ZINC000012718733 431525945 /nfs/dbraw/zinc/52/59/45/431525945.db2.gz USUVMIQMYUUAHR-UHFFFAOYSA-N 0 3 312.457 3.044 50 30 DGEAHN N#Cc1cccc(CNCc2ccc(N3CCSCC3)cc2)c1 ZINC000048745550 431931359 /nfs/dbraw/zinc/93/13/59/431931359.db2.gz FFATZZDEBXRFAM-UHFFFAOYSA-N 0 3 323.465 3.401 50 30 DGEAHN Cc1cc(C)c(C#N)c(NC[C@H](C)N2CCc3ccccc3C2)n1 ZINC000097205241 431965072 /nfs/dbraw/zinc/96/50/72/431965072.db2.gz VTLYMFGPXVBYFK-INIZCTEOSA-N 0 3 320.440 3.429 50 30 DGEAHN CCCOc1ccc(C(=O)ON=C2C[C@@H](C)N(C)C[C@H]2C)cc1 ZINC000252628853 432384394 /nfs/dbraw/zinc/38/43/94/432384394.db2.gz SZLKYLKGKTXXLR-ZIAGYGMSSA-N 0 3 318.417 3.348 50 30 DGEAHN CCN(CC)C(=O)C1CCN([C@@H](C)c2cccc(C#N)c2)CC1 ZINC000225457302 432691432 /nfs/dbraw/zinc/69/14/32/432691432.db2.gz TUSXBPQWUPVLKP-HNNXBMFYSA-N 0 3 313.445 3.200 50 30 DGEAHN C=CCN1CCC(NC(=O)N(C)[C@H](C)c2ccccc2F)CC1 ZINC000072270226 518860206 /nfs/dbraw/zinc/86/02/06/518860206.db2.gz NLUVWPRICOFVIG-CQSZACIVSA-N 0 3 319.424 3.179 50 30 DGEAHN CCCOc1ccc(C(=O)ON=C2[C@@H](C)CN(C)C[C@@H]2C)cc1 ZINC000004948639 520337605 /nfs/dbraw/zinc/33/76/05/520337605.db2.gz NWXCDLDVVVRHIC-KBPBESRZSA-N 0 3 318.417 3.206 50 30 DGEAHN CCc1nc(C(C#N)C(=O)c2cc(C(C)=O)cn2C)sc1C ZINC000083817779 545781325 /nfs/dbraw/zinc/78/13/25/545781325.db2.gz KPWAITZNOOELQA-LBPRGKRZSA-N 0 3 315.398 3.045 50 30 DGEAHN C[C@H]1CN(Cc2ccccn2)CC[C@H]1Nc1cccc(F)c1C#N ZINC000106930618 432025434 /nfs/dbraw/zinc/02/54/34/432025434.db2.gz MWTRZQPDQLFVPO-KBXCAEBGSA-N 0 3 324.403 3.415 50 30 DGEAHN CN1CCC(=NOC(=O)Nc2cccc(C(F)(F)F)c2)CC1 ZINC000000171158 180713890 /nfs/dbraw/zinc/71/38/90/180713890.db2.gz WWRWCZMUUSODGC-UHFFFAOYSA-N 0 3 315.295 3.336 50 30 DGEAHN COc1cc(Oc2cccc(C#N)n2)ccc1CN1CCCC1 ZINC000067692067 432036405 /nfs/dbraw/zinc/03/64/05/432036405.db2.gz MKBJYFBUHPDDKY-UHFFFAOYSA-N 0 3 309.369 3.350 50 30 DGEAHN C=CCOc1ccc(CNC[C@H](O)c2ccccc2)cc1OC ZINC000019872182 182159378 /nfs/dbraw/zinc/15/93/78/182159378.db2.gz GRYYLOLBMBYLBN-KRWDZBQOSA-N 0 3 313.397 3.083 50 30 DGEAHN C=CCc1cc(C)c(OCCCN2CCN(C)CC2)c(C)c1 ZINC000020652656 182241868 /nfs/dbraw/zinc/24/18/68/182241868.db2.gz NXULWLODKXVHOU-UHFFFAOYSA-N 0 3 302.462 3.048 50 30 DGEAHN CCN(CC)CC[C@](C#N)(C(=O)c1ccccn1)c1ccccc1 ZINC000075286772 400570297 /nfs/dbraw/zinc/57/02/97/400570297.db2.gz ANDOJLMJTCPPBZ-HXUWFJFHSA-N 0 3 321.424 3.458 50 30 DGEAHN CCOc1ccccc1NC(=O)C(C#N)Cc1cccs1 ZINC000000419769 431178980 /nfs/dbraw/zinc/17/89/80/431178980.db2.gz RGQDHVKLVLSMGI-LBPRGKRZSA-N 0 3 300.383 3.468 50 30 DGEAHN CC(C)[C@@H](Oc1ccccc1C#N)C(=O)C(C#N)c1ccccn1 ZINC000071820772 431292220 /nfs/dbraw/zinc/29/22/20/431292220.db2.gz KRNXODPZXNGMMO-HNAYVOBHSA-N 0 3 319.364 3.233 50 30 DGEAHN C=CCSc1nnc([C@@H]2CCCN(C/C(C)=C/C)C2)n1C ZINC000014953599 431597245 /nfs/dbraw/zinc/59/72/45/431597245.db2.gz QZUPVGZLKYVCCA-YGLIYXGISA-N 0 3 306.479 3.239 50 30 DGEAHN CC(C)Cc1nc(C#N)c(NC[C@@H](c2ccccc2)N(C)C)o1 ZINC000027990781 431700220 /nfs/dbraw/zinc/70/02/20/431700220.db2.gz VEJGLVIOTABZET-INIZCTEOSA-N 0 3 312.417 3.460 50 30 DGEAHN Cc1nc(C#N)c(NC[C@H](c2ccccc2)N2CCCCC2)o1 ZINC000028251155 431703594 /nfs/dbraw/zinc/70/35/94/431703594.db2.gz MPLDIBRDJSHTCI-QGZVFWFLSA-N 0 3 310.401 3.494 50 30 DGEAHN CN(C)CCN(CCOc1ccc(C#N)cc1)c1ccccc1 ZINC000089314278 431863355 /nfs/dbraw/zinc/86/33/55/431863355.db2.gz FBBCICMGQWAOLZ-UHFFFAOYSA-N 0 3 309.413 3.005 50 30 DGEAHN C=CCn1cc(CN2CCC(c3cccc(O)c3)CC2)c(C)n1 ZINC000055280827 431978993 /nfs/dbraw/zinc/97/89/93/431978993.db2.gz CSOUHWZEPFXXSF-UHFFFAOYSA-N 0 3 311.429 3.463 50 30 DGEAHN COC(=O)/C=C/c1sc2nc(C)cc(C)c2c1/N=C/N(C)C ZINC000100917055 431982927 /nfs/dbraw/zinc/98/29/27/431982927.db2.gz RIMHJWNZVJUABC-GQJAYTKNSA-N 0 3 317.414 3.321 50 30 DGEAHN C=CCc1ccccc1OCCN(C)Cc1nc(C)ccc1O ZINC000055404897 431981441 /nfs/dbraw/zinc/98/14/41/431981441.db2.gz XLPVKEBPNCLJCZ-UHFFFAOYSA-N 0 3 312.413 3.335 50 30 DGEAHN Cc1cncc(NC2CCN(Cc3ccc(C#N)cc3)CC2)c1 ZINC000183190772 432267638 /nfs/dbraw/zinc/26/76/38/432267638.db2.gz LHELKKUHYHMSFM-UHFFFAOYSA-N 0 3 306.413 3.338 50 30 DGEAHN C[C@@H](N[C@H]1CCCN(CC(C)(C)C)C1=O)c1ccc(C#N)cc1 ZINC000330440774 432910156 /nfs/dbraw/zinc/91/01/56/432910156.db2.gz PYMGMKPJOKZKDN-PBHICJAKSA-N 0 3 313.445 3.246 50 30 DGEAHN CN(C(=O)c1cccc(-c2cccc(C#N)c2)c1)[C@@H]1CCN(C)C1 ZINC000426739610 433577633 /nfs/dbraw/zinc/57/76/33/433577633.db2.gz DMWDALRVXJEPHS-LJQANCHMSA-N 0 3 319.408 3.001 50 30 DGEAHN COc1ccc([C@H]2NC(=N)SC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004502344 295250598 /nfs/dbraw/zinc/25/05/98/295250598.db2.gz OAWIVOKLQFIVCK-OAHLLOKOSA-N 0 3 316.426 3.441 50 30 DGEAHN C[C@@H](CC#N)NC(=O)C1(N(C)C)CCC(c2ccccc2)CC1 ZINC000408517953 434584672 /nfs/dbraw/zinc/58/46/72/434584672.db2.gz QKKPJKTUEMUPFK-DMKPSLHHSA-N 0 3 313.445 3.063 50 30 DGEAHN N#Cc1c(N)nc2c(c1-c1ccccc1-c1ccco1)CNCC2 ZINC000072134262 303177027 /nfs/dbraw/zinc/17/70/27/303177027.db2.gz UUVKHEAHQSDLTA-UHFFFAOYSA-N 0 3 316.364 3.108 50 30 DGEAHN N#Cc1c(N)nc2c(c1-c1ccc(Cl)cc1Cl)CNCC2 ZINC000072150491 303177343 /nfs/dbraw/zinc/17/73/43/303177343.db2.gz JBEMZEUWUSHAPG-UHFFFAOYSA-N 0 3 319.195 3.155 50 30 DGEAHN CC1CCN(c2ccc(C(=O)C(C#N)c3ccccn3)cn2)CC1 ZINC000097136896 332193186 /nfs/dbraw/zinc/19/31/86/332193186.db2.gz QJEKLAVHHZTHKA-INIZCTEOSA-N 0 3 320.396 3.203 50 30 DGEAHN C=CCOC[C@H](O)CN(Cc1ccccc1)Cc1ccccc1 ZINC000036096857 518996369 /nfs/dbraw/zinc/99/63/69/518996369.db2.gz JZFILVXDGURHJM-HXUWFJFHSA-N 0 3 311.425 3.252 50 30 DGEAHN CCc1cccc(OCC(=O)C(C#N)c2nc3ccccc3[nH]2)c1 ZINC000040461116 521774578 /nfs/dbraw/zinc/77/45/78/521774578.db2.gz HLSOINKXQDEGNJ-HNNXBMFYSA-N 0 3 319.364 3.381 50 30 DGEAHN Cc1csc(SCC(=O)C(C#N)c2nc(C)cs2)n1 ZINC000007834653 526397958 /nfs/dbraw/zinc/39/79/58/526397958.db2.gz AQTMIKQLDHJNDK-VIFPVBQESA-N 0 3 309.441 3.185 50 30 DGEAHN N#CC(C(=O)C1=Cc2ccccc2OC1)c1nc2ccccc2[nH]1 ZINC000065518725 526504911 /nfs/dbraw/zinc/50/49/11/526504911.db2.gz MZQGPEWZJPSZEJ-CQSZACIVSA-N 0 3 315.332 3.215 50 30 DGEAHN CC(C)(C)OC(=O)NC(C)(C)CNCc1cc(C#N)cs1 ZINC000083475293 192370628 /nfs/dbraw/zinc/37/06/28/192370628.db2.gz AZCNZMWDGWLOIO-UHFFFAOYSA-N 0 3 309.435 3.013 50 30 DGEAHN CN1CCc2nc(SCc3ccccc3F)c(C#N)cc2C1 ZINC000019597399 182132729 /nfs/dbraw/zinc/13/27/29/182132729.db2.gz AYSYGINBUFHXJH-UHFFFAOYSA-N 0 3 313.401 3.373 50 30 DGEAHN CCc1nc(C(C#N)C(=O)c2cc(C(C)=O)cn2C)sc1C ZINC000083817781 545781218 /nfs/dbraw/zinc/78/12/18/545781218.db2.gz KPWAITZNOOELQA-GFCCVEGCSA-N 0 3 315.398 3.045 50 30 DGEAHN COc1ccc(CN2CCCN(c3ccccc3C#N)CC2)cc1 ZINC000024990590 182397465 /nfs/dbraw/zinc/39/74/65/182397465.db2.gz HBLBQZKTNOGZLR-UHFFFAOYSA-N 0 3 321.424 3.279 50 30 DGEAHN C[C@@H]1C[C@H]2CCCC[C@@H]2N1CC(=O)N(C)C1(C#N)CCCCC1 ZINC000170632202 400767667 /nfs/dbraw/zinc/76/76/67/400767667.db2.gz YDFUSFAXXTWTHM-ZACQAIPSSA-N 0 3 317.477 3.324 50 30 DGEAHN CC(=O)C1=C(C)NC(=S)C(C#N)[C@@H]1c1ccc(Cl)cc1 ZINC000000084103 431123354 /nfs/dbraw/zinc/12/33/54/431123354.db2.gz VJJHIILUGHJSKY-OCCSQVGLSA-N 0 3 304.802 3.357 50 30 DGEAHN Cc1ccc(N2C(=O)C(Oc3ccc(Cl)cc3)[C@@H]2C=O)cc1 ZINC000004992339 431304846 /nfs/dbraw/zinc/30/48/46/431304846.db2.gz YEJXRUQXLKWNRU-HOTGVXAUSA-N 0 3 315.756 3.010 50 30 DGEAHN COC(=O)C([C@@H](c1cc2ccccc2[nH]1)c1ccccc1)[N+](=O)[O-] ZINC000002854315 431273151 /nfs/dbraw/zinc/27/31/51/431273151.db2.gz XHMIIVKCSKHNFX-IAGOWNOFSA-N 0 3 324.336 3.118 50 30 DGEAHN Cc1cc(C(C#N)C(=O)C=Cc2ccc(N(C)C)cc2)nc(C)n1 ZINC000098054977 431977166 /nfs/dbraw/zinc/97/71/66/431977166.db2.gz GWZNHIIYJXLRHT-JEZWAEDTSA-N 0 3 320.396 3.049 50 30 DGEAHN COc1cccc(NC(=O)CCN(C)Cc2ccc(C#N)cc2)c1 ZINC000096435715 431949073 /nfs/dbraw/zinc/94/90/73/431949073.db2.gz ACEHEHKKBINMBJ-UHFFFAOYSA-N 0 3 323.396 3.027 50 30 DGEAHN CC(C)(C)[C@H](NCC(=O)N[C@](C)(C#N)C1CC1)c1cccs1 ZINC000052838489 431958803 /nfs/dbraw/zinc/95/88/03/431958803.db2.gz HYCVJAXOYLFPFA-NVXWUHKLSA-N 0 3 319.474 3.233 50 30 DGEAHN CC(C)(C)[C@H](NCC(=O)NC1(C#N)CCCC1)c1cccs1 ZINC000054417307 431970471 /nfs/dbraw/zinc/97/04/71/431970471.db2.gz HTRAUTKUERGNGZ-OAHLLOKOSA-N 0 3 319.474 3.377 50 30 DGEAHN CCCOc1ccc(C(=O)ON=C2C[C@@H](C)N(C)C[C@@H]2C)cc1 ZINC000252628852 432384752 /nfs/dbraw/zinc/38/47/52/432384752.db2.gz SZLKYLKGKTXXLR-UONOGXRCSA-N 0 3 318.417 3.348 50 30 DGEAHN CCc1ocnc1C(=O)NCC(C)(C)N1CCC[C@H](CC)C1 ZINC000330859853 432926286 /nfs/dbraw/zinc/92/62/86/432926286.db2.gz RNNGUPOUHYFJAC-ZDUSSCGKSA-N 0 3 307.438 3.442 50 30 DGEAHN COc1ccccc1CC(=O)C(C#N)C(=O)NCc1ccccc1 ZINC000082067961 524388543 /nfs/dbraw/zinc/38/85/43/524388543.db2.gz DIDUJGHCPDGGAW-INIZCTEOSA-N 0 3 322.364 3.103 50 30 DGEAHN Cc1noc(C)c1CC(=O)C(C#N)c1nc2ccccc2s1 ZINC000041503166 526483527 /nfs/dbraw/zinc/48/35/27/526483527.db2.gz ZFUDVTMXAJXWGS-LBPRGKRZSA-N 0 3 311.366 3.320 50 30 DGEAHN N#Cc1cccnc1NC[C@@H]1CCCN(Cc2cccs2)C1 ZINC000058222787 184090498 /nfs/dbraw/zinc/09/04/98/184090498.db2.gz SKQNHAWNUAFRRQ-AWEZNQCLSA-N 0 3 312.442 3.339 50 30 DGEAHN N#Cc1ccc(NC(=O)CCN(Cc2ccco2)C2CC2)cc1 ZINC000058159294 184082291 /nfs/dbraw/zinc/08/22/91/184082291.db2.gz PDKKCRUTDSVTMA-UHFFFAOYSA-N 0 3 309.369 3.144 50 30 DGEAHN CC(C)N(Cc1ccc(C#N)cc1)Cc1ccc(C(N)=O)cc1 ZINC000058293307 184102006 /nfs/dbraw/zinc/10/20/06/184102006.db2.gz OSTIALXTYPKEDH-UHFFFAOYSA-N 0 3 307.397 3.068 50 30 DGEAHN COc1ccc(C(C#N)c2cc(C#N)c(C#N)cc2[N+](=O)[O-])cc1 ZINC000066087416 184388106 /nfs/dbraw/zinc/38/81/06/184388106.db2.gz ZQQDNWGVHOFHOE-INIZCTEOSA-N 0 3 318.292 3.002 50 30 DGEAHN OC[C@@H]1CCCC[C@H]1NCC#Cc1ccc(C(F)(F)F)cc1 ZINC000095941249 285273097 /nfs/dbraw/zinc/27/30/97/285273097.db2.gz ZQPOFNFRYLCGAM-GOEBONIOSA-N 0 3 311.347 3.198 50 30 DGEAHN COc1ccc(NC(=O)C(C#N)C(=O)c2cscc2C)cc1 ZINC000175114347 400865514 /nfs/dbraw/zinc/86/55/14/400865514.db2.gz BCVYWQKCWPGDSA-ZDUSSCGKSA-N 0 3 314.366 3.026 50 30 DGEAHN CN1CCc2nc(SCC#N)c(C#N)c(-c3ccccc3)c2C1 ZINC000019889356 277189078 /nfs/dbraw/zinc/18/90/78/277189078.db2.gz AWYSFCULJYWIKH-UHFFFAOYSA-N 0 3 320.421 3.224 50 30 DGEAHN CC(C)C1CCC(N2CCN(C[C@H](C#N)CCC#N)CC2)CC1 ZINC000084680588 277340723 /nfs/dbraw/zinc/34/07/23/277340723.db2.gz RIEJENHNVMUYKK-VIQWUECVSA-N 0 3 316.493 3.262 50 30 DGEAHN C[C@H]1CN(Cc2ccccn2)CC[C@@H]1Nc1cccc(F)c1C#N ZINC000075140117 431456925 /nfs/dbraw/zinc/45/69/25/431456925.db2.gz MWTRZQPDQLFVPO-KSSFIOAISA-N 0 3 324.403 3.415 50 30 DGEAHN N#Cc1ccc(COCC2CCN(Cc3cccnc3)CC2)cc1 ZINC000075156600 431457541 /nfs/dbraw/zinc/45/75/41/431457541.db2.gz SMAWOAVANVJIDD-UHFFFAOYSA-N 0 3 321.424 3.382 50 30 DGEAHN COc1ccccc1[C@@H](CNc1ccc(C#N)cn1)N1CCCC1 ZINC000013016517 431544699 /nfs/dbraw/zinc/54/46/99/431544699.db2.gz IEICTUXNBPYSFY-QGZVFWFLSA-N 0 3 322.412 3.211 50 30 DGEAHN C=CCNC(=O)CCN1Cc2ccccc2O[C@H](CCCC)C1 ZINC000014889154 431596872 /nfs/dbraw/zinc/59/68/72/431596872.db2.gz GRGPARSGEAZDLL-QGZVFWFLSA-N 0 3 316.445 3.132 50 30 DGEAHN COc1ccc(CNCc2cccc(C#N)c2)cc1OC(F)F ZINC000030633228 431740962 /nfs/dbraw/zinc/74/09/62/431740962.db2.gz NAXUOXQTPDNHAQ-UHFFFAOYSA-N 0 3 318.323 3.458 50 30 DGEAHN N#CC(Cc1ccc2[nH]ccc2c1)C(=O)NCCc1ccccc1 ZINC000044900504 431879539 /nfs/dbraw/zinc/87/95/39/431879539.db2.gz GSTIOOJKXGTAHK-GOSISDBHSA-N 0 3 317.392 3.209 50 30 DGEAHN OCC#Cc1csc(CN2CC[C@@H](c3ccc(F)cc3)C2)c1 ZINC000097532447 431970249 /nfs/dbraw/zinc/97/02/49/431970249.db2.gz HQDGVJITARGXMP-MRXNPFEDSA-N 0 3 315.413 3.221 50 30 DGEAHN N#CCCCOc1cccc(CN2CCN3CCCC[C@H]3C2)c1 ZINC000245567273 432847008 /nfs/dbraw/zinc/84/70/08/432847008.db2.gz UITYPMATZUQFRV-SFHVURJKSA-N 0 3 313.445 3.039 50 30 DGEAHN C=CCN1CCC(NC(=O)N(Cc2cccs2)C2CC2)CC1 ZINC000069619620 518859980 /nfs/dbraw/zinc/85/99/80/518859980.db2.gz FIMNOYYPJNVJNT-UHFFFAOYSA-N 0 3 319.474 3.073 50 30 DGEAHN Cc1cc(C(C#N)C(=O)C=Cc2ccc(N(C)C)cc2)nc(C)n1 ZINC000049404918 655523199 /nfs/dbraw/zinc/52/31/99/655523199.db2.gz GWZNHIIYJXLRHT-JEJOPICUSA-N 0 3 320.396 3.049 50 30 DGEAHN Cn1cc(C#N)cc1C(=O)Nc1ccccc1CN1CCCCC1 ZINC000826798865 1091758116 /nfs/dbraw/zinc/75/81/16/1091758116.db2.gz LWTBCIWPEYQQPO-UHFFFAOYSA-N 0 3 322.412 3.135 50 30 DGEAHN Cc1cccc(NC(=O)C(C#N)C(=O)COc2cccc(C)c2)c1 ZINC000103504055 432011124 /nfs/dbraw/zinc/01/11/24/432011124.db2.gz LUHSUNNODMPAKK-KRWDZBQOSA-N 0 3 322.364 3.030 50 30 DGEAHN N#CC(C(=O)Nc1ccccc1Cl)C(=O)c1ccc(F)cc1 ZINC000103504359 432011371 /nfs/dbraw/zinc/01/13/71/432011371.db2.gz ZDKBRLRWRODOPK-LBPRGKRZSA-N 0 3 316.719 3.440 50 30 DGEAHN CC(C)c1cc(-c2ccccc2OCCN(C)C)c(C#N)c(N)n1 ZINC000067955739 432047706 /nfs/dbraw/zinc/04/77/06/432047706.db2.gz HVJVMRSZAOYDRQ-UHFFFAOYSA-N 0 3 324.428 3.266 50 30 DGEAHN CC[C@H](CC#N)N[C@@H]1CC[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C1 ZINC000400978787 400290584 /nfs/dbraw/zinc/29/05/84/400290584.db2.gz UBXHFGUEEUGSNN-KLHDSHLOSA-N 0 3 321.465 3.304 50 30 DGEAHN CC[C@H](CC#N)N[C@@H]1CC[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1 ZINC000400978786 400290605 /nfs/dbraw/zinc/29/06/05/400290605.db2.gz UBXHFGUEEUGSNN-CAOSSQGBSA-N 0 3 321.465 3.304 50 30 DGEAHN CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](NCc2ccc(C#N)o2)C1 ZINC000131368561 400549409 /nfs/dbraw/zinc/54/94/09/400549409.db2.gz ZSJPYICUGGCOQJ-QWHCGFSZSA-N 0 3 319.405 3.077 50 30 DGEAHN CCN1CCc2nc(N)c(C#N)c(-c3ccc(SC)cc3)c2C1 ZINC000071752121 276236521 /nfs/dbraw/zinc/23/65/21/276236521.db2.gz XAYPUOKDHIGCRN-UHFFFAOYSA-N 0 3 324.453 3.302 50 30 DGEAHN CC(=O)C1=C(C)NC(=S)C(C#N)[C@@H]1c1ccc(Cl)cc1 ZINC000000084109 431123120 /nfs/dbraw/zinc/12/31/20/431123120.db2.gz VJJHIILUGHJSKY-JSGCOSHPSA-N 0 3 304.802 3.357 50 30 DGEAHN O[C@@](C#CCN1CCCCCC1)(c1ccccc1)c1cccnc1 ZINC000000355776 431169995 /nfs/dbraw/zinc/16/99/95/431169995.db2.gz CTPWWYHGDGXRIC-NRFANRHFSA-N 0 3 320.436 3.197 50 30 DGEAHN OC(CC#CCN1CCCC1)(c1ccccc1)c1ccccc1 ZINC000001747511 431237911 /nfs/dbraw/zinc/23/79/11/431237911.db2.gz MMXLGUVWSIZHSL-UHFFFAOYSA-N 0 3 305.421 3.412 50 30 DGEAHN C[C@@H](c1cccnc1)N1CCCN(c2ccc(C#N)cc2)CC1 ZINC000071819444 431293675 /nfs/dbraw/zinc/29/36/75/431293675.db2.gz NJEULTSOXGOMLD-INIZCTEOSA-N 0 3 306.413 3.227 50 30 DGEAHN C=C(C)CN1CCC(NC(=O)N[C@@H](C)c2ccc(C)s2)CC1 ZINC000089656299 431873712 /nfs/dbraw/zinc/87/37/12/431873712.db2.gz HMJVNVZFLRRALT-AWEZNQCLSA-N 0 3 321.490 3.457 50 30 DGEAHN CC(C)C1CCC(N2CCN(C[C@@H](C#N)CCC#N)CC2)CC1 ZINC000084680590 431832587 /nfs/dbraw/zinc/83/25/87/431832587.db2.gz RIEJENHNVMUYKK-LMDPOFIKSA-N 0 3 316.493 3.262 50 30 DGEAHN Cc1ccccc1N1C(=O)C(Oc2ccc(Cl)cc2)[C@H]1C=O ZINC000000244521 281346762 /nfs/dbraw/zinc/34/67/62/281346762.db2.gz FVHDOECMFMCTOZ-CVEARBPZSA-N 0 3 315.756 3.010 50 30 DGEAHN CN(C)[C@H]1CCN(C(=O)c2ccc(-c3ccccc3C#N)cc2)C1 ZINC000426726732 433575289 /nfs/dbraw/zinc/57/52/89/433575289.db2.gz HZCHOKWUTYQRCW-SFHVURJKSA-N 0 3 319.408 3.001 50 30 DGEAHN N#CC(CCc1ccccc1)C(=O)N[C@@H]1[C@H]2Cc3ccccc3[C@@H]12 ZINC000390832636 434368705 /nfs/dbraw/zinc/36/87/05/434368705.db2.gz QAPZQBNRGZIXCT-IJXRJRJASA-N 0 3 316.404 3.213 50 30 DGEAHN C=CCNc1ccccc1C(=O)NCc1ccccc1CN(C)C ZINC000055575938 518963288 /nfs/dbraw/zinc/96/32/88/518963288.db2.gz ANXACLJYPGAICL-UHFFFAOYSA-N 0 3 323.440 3.276 50 30 DGEAHN C=CCOC[C@@H](O)CN(Cc1ccc(F)cc1F)[C@@H](C)CC ZINC000036104156 518989399 /nfs/dbraw/zinc/98/93/99/518989399.db2.gz UFGHOZZHJIHDMW-BBRMVZONSA-N 0 3 313.388 3.129 50 30 DGEAHN C=CCc1ccccc1OC[C@@H](CN1CCCCC1)OC(C)=O ZINC000004015352 519145287 /nfs/dbraw/zinc/14/52/87/519145287.db2.gz HNMXRGSFHXPKGG-GOSISDBHSA-N 0 3 317.429 3.212 50 30 DGEAHN N#CC(C(=O)CCc1ccccc1)C(=O)NCc1ccccc1 ZINC000058284107 526504489 /nfs/dbraw/zinc/50/44/89/526504489.db2.gz BAHIKSYOERSVDJ-QGZVFWFLSA-N 0 3 306.365 3.485 50 30 DGEAHN Cc1cccc(NC[C@@H]2CCN(Cc3cccc(C#N)c3)C2)n1 ZINC000237748146 202346289 /nfs/dbraw/zinc/34/62/89/202346289.db2.gz ISORVXAKJQYEBL-SFHVURJKSA-N 0 3 306.413 3.196 50 30 DGEAHN COc1ccc(NC(=O)CCN(C)Cc2cccc(C#N)c2)cc1 ZINC000055901778 184000011 /nfs/dbraw/zinc/00/00/11/184000011.db2.gz WPWGKCFGPANEOA-UHFFFAOYSA-N 0 3 323.396 3.027 50 30 DGEAHN CCN(CC)Cc1cccc(NC(=O)c2cnccc2C#N)c1 ZINC000341691061 253855527 /nfs/dbraw/zinc/85/55/27/253855527.db2.gz DTFITIASYGJVTE-UHFFFAOYSA-N 0 3 308.385 3.047 50 30 DGEAHN COc1ccc(-c2ccc([C@@H]3OCCN[C@H]3C)cc2)c(C#N)c1 ZINC000600792152 400157507 /nfs/dbraw/zinc/15/75/07/400157507.db2.gz WOHOEZMSRRWQOR-ORAYPTAESA-N 0 3 308.381 3.283 50 30 DGEAHN N#Cc1ccnc(N2CCN([C@H]3CCCc4ccccc43)CC2)c1 ZINC000058014137 274929046 /nfs/dbraw/zinc/92/90/46/274929046.db2.gz FFUAHIHCDKAKJH-IBGZPJMESA-N 0 3 318.424 3.153 50 30 DGEAHN CC[C@H](CC#N)N[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@@H]1C ZINC000496080865 287810881 /nfs/dbraw/zinc/81/08/81/287810881.db2.gz JOCWBQVTOLZYNH-RRFJBIMHSA-N 0 3 309.454 3.304 50 30 DGEAHN N#Cc1cccc(CNCc2ccnc(N3CCCCC3)c2)c1 ZINC000069711139 431217217 /nfs/dbraw/zinc/21/72/17/431217217.db2.gz ZXTFVRIDNFMIBS-UHFFFAOYSA-N 0 3 306.413 3.233 50 30 DGEAHN C[C@H](NCc1ccc(C#N)cc1)c1ccc(N2CCOCC2)cc1 ZINC000071831070 431294622 /nfs/dbraw/zinc/29/46/22/431294622.db2.gz XOACCHYSIPRFDQ-INIZCTEOSA-N 0 3 321.424 3.246 50 30 DGEAHN C=CCOc1nc2ccc(C)cc2cc1CNC[C@@H]1CCCO1 ZINC000011786032 431481204 /nfs/dbraw/zinc/48/12/04/431481204.db2.gz MDKUWNWUEHQKRJ-KRWDZBQOSA-N 0 3 312.413 3.377 50 30 DGEAHN Cc1ccc(OCC(=O)C(C#N)c2nc3ccccc3n2C)cc1 ZINC000012575617 431519861 /nfs/dbraw/zinc/51/98/61/431519861.db2.gz GXILBFNDECHAGA-HNNXBMFYSA-N 0 3 319.364 3.137 50 30 DGEAHN O=C1Nc2ccccc2/C1=N/C1CCN(Cc2ccccc2)CC1 ZINC000013467600 431557854 /nfs/dbraw/zinc/55/78/54/431557854.db2.gz QBDARKJDSJPODP-UHFFFAOYSA-N 0 3 319.408 3.092 50 30 DGEAHN N#Cc1cccc(C(=O)N[C@H](CN2CCCC2)c2ccccc2)c1 ZINC000029177797 431717448 /nfs/dbraw/zinc/71/74/48/431717448.db2.gz QCEOGFNPGNFXIM-LJQANCHMSA-N 0 3 319.408 3.125 50 30 DGEAHN N#CC(C(=O)Nc1cccnc1)c1nc(-c2ccccc2)cs1 ZINC000089851282 431882493 /nfs/dbraw/zinc/88/24/93/431882493.db2.gz MEWJLLPACGHVCN-CQSZACIVSA-N 0 3 320.377 3.451 50 30 DGEAHN N#CC(C(=O)c1cc(F)cc(Br)c1)c1ccccn1 ZINC000048540511 431927530 /nfs/dbraw/zinc/92/75/30/431927530.db2.gz XIBODGGETUXZJH-LBPRGKRZSA-N 0 3 319.133 3.473 50 30 DGEAHN C=C(C)COc1ccccc1NC(=O)NC[C@H]1CCCN1CC ZINC000096133740 431939453 /nfs/dbraw/zinc/93/94/53/431939453.db2.gz CMVKMPUAOYDOFH-OAHLLOKOSA-N 0 3 317.433 3.247 50 30 DGEAHN Cc1nc(C=CC(=O)C(C#N)c2nc3ccccc3o2)cs1 ZINC000096310766 431944780 /nfs/dbraw/zinc/94/47/80/431944780.db2.gz OVMMUZYWRLPZES-ZHRWSRJISA-N 0 3 309.350 3.482 50 30 DGEAHN N#Cc1cccc(CNC[C@@H](c2ccco2)N2CCCCC2)c1 ZINC000053095669 431960887 /nfs/dbraw/zinc/96/08/87/431960887.db2.gz MRSBUUKJEJQGHR-SFHVURJKSA-N 0 3 309.413 3.468 50 30 DGEAHN CN(C(=O)C(C#N)C(=O)c1ccc(Cl)s1)c1ccccc1 ZINC000101093417 431983514 /nfs/dbraw/zinc/98/35/14/431983514.db2.gz FRUVNEXLPYRZPP-LLVKDONJSA-N 0 3 318.785 3.387 50 30 DGEAHN COc1ccc(NC(=O)C(C#N)C(=O)c2ccoc2C2CC2)cc1 ZINC000408515795 434584548 /nfs/dbraw/zinc/58/45/48/434584548.db2.gz JSACBALOWMMULH-HNNXBMFYSA-N 0 3 324.336 3.127 50 30 DGEAHN Cc1csc(SCC(=O)C(C#N)c2nc(C)cs2)n1 ZINC000007834655 526397374 /nfs/dbraw/zinc/39/73/74/526397374.db2.gz AQTMIKQLDHJNDK-SECBINFHSA-N 0 3 309.441 3.185 50 30 DGEAHN CC(C)[C@H]1CCCN([C@@H](C)C(=O)NC2(C#N)CCCCC2)CC1 ZINC000170627035 527777985 /nfs/dbraw/zinc/77/79/85/527777985.db2.gz OBLRNUNVODUUJA-IRXDYDNUSA-N 0 3 319.493 3.476 50 30 DGEAHN C=CCC[C@@H](C)N(CC)CC(=O)Nc1ccc(NC(C)=O)cc1 ZINC000091508080 545836830 /nfs/dbraw/zinc/83/68/30/545836830.db2.gz VDRFELKKSCHGSL-CQSZACIVSA-N 0 3 317.433 3.260 50 30 DGEAHN N#CC(C(=O)Nc1ccccc1Cl)C(=O)c1ccc(F)cc1 ZINC000103504361 432010944 /nfs/dbraw/zinc/01/09/44/432010944.db2.gz ZDKBRLRWRODOPK-GFCCVEGCSA-N 0 3 316.719 3.440 50 30 DGEAHN C=CCOC[C@H](O)CN(Cc1ccc(F)cc1F)[C@H](C)CC ZINC000104973611 432018069 /nfs/dbraw/zinc/01/80/69/432018069.db2.gz UFGHOZZHJIHDMW-CZUORRHYSA-N 0 3 313.388 3.129 50 30 DGEAHN N#Cc1ccccc1CN1C[C@H]2CC[C@H](CN2CC2CCC2)C1 ZINC000091391449 193050237 /nfs/dbraw/zinc/05/02/37/193050237.db2.gz WYHUNAHJAKMZLM-FXAWDEMLSA-N 0 3 309.457 3.255 50 30 DGEAHN N#Cc1c(NC(=O)CCN2CCCC2)sc2c1CCCCC2 ZINC000016445210 182044955 /nfs/dbraw/zinc/04/49/55/182044955.db2.gz OCJLXGASUDQSBR-UHFFFAOYSA-N 0 3 317.458 3.313 50 30 DGEAHN COc1ccc(OC)c(CC(C#N)C(=O)Nc2ccccc2C)c1 ZINC000057524920 184041408 /nfs/dbraw/zinc/04/14/08/184041408.db2.gz LTYLBDSHODNTBX-OAHLLOKOSA-N 0 3 324.380 3.333 50 30 DGEAHN Cc1ccc([C@@H](CNC(=O)Nc2ccc(C#N)cc2)N(C)C)cc1 ZINC000058167915 184083893 /nfs/dbraw/zinc/08/38/93/184083893.db2.gz NQGSJEWEBZHHPB-GOSISDBHSA-N 0 3 322.412 3.291 50 30 DGEAHN C[C@@H](N[C@H](C)c1ccc(-c2cccc(C#N)c2)cc1)C(=O)N(C)C ZINC000328587176 533534112 /nfs/dbraw/zinc/53/41/12/533534112.db2.gz CWELDEDXLIUPFA-HUUCEWRRSA-N 0 3 321.424 3.353 50 30 DGEAHN C[C@@H]1C[C@@H]2CCCC[C@@H]2N1CC(=O)N(C)C1(C#N)CCCCC1 ZINC000170632199 400767616 /nfs/dbraw/zinc/76/76/16/400767616.db2.gz YDFUSFAXXTWTHM-IKGGRYGDSA-N 0 3 317.477 3.324 50 30 DGEAHN C[C@H]1CCC[C@H](C)N1CC#CCN1C(=O)CCc2ccccc21 ZINC000067319194 274557201 /nfs/dbraw/zinc/55/72/01/274557201.db2.gz FUZKCGHDPOFQKV-IRXDYDNUSA-N 0 3 310.441 3.232 50 30 DGEAHN CC(=O)C1=C(C)NC(=S)C(C#N)[C@H]1c1ccc(Cl)cc1 ZINC000000084119 431121458 /nfs/dbraw/zinc/12/14/58/431121458.db2.gz VJJHIILUGHJSKY-GXTWGEPZSA-N 0 3 304.802 3.357 50 30 DGEAHN N#Cc1cccc(CNC[C@H](O)c2ccccc2C(F)(F)F)c1 ZINC000071832865 431296254 /nfs/dbraw/zinc/29/62/54/431296254.db2.gz PEFLNOWRBSLYQL-INIZCTEOSA-N 0 3 320.314 3.400 50 30 DGEAHN C=CCN1CCC(NCc2ccc(OC)c(OC)c2Cl)CC1 ZINC000071885901 431307528 /nfs/dbraw/zinc/30/75/28/431307528.db2.gz NTWRAENCOJLRQO-UHFFFAOYSA-N 0 3 324.852 3.097 50 30 DGEAHN C[C@@H]1CN(Cc2ccccn2)CC[C@@H]1Nc1cccc(F)c1C#N ZINC000075140115 431457437 /nfs/dbraw/zinc/45/74/37/431457437.db2.gz MWTRZQPDQLFVPO-KDOFPFPSSA-N 0 3 324.403 3.415 50 30 DGEAHN C#CCN1CCC(C(=O)N[C@@H](C)c2ccc(C(C)C)cc2)CC1 ZINC000048265030 431922464 /nfs/dbraw/zinc/92/24/64/431922464.db2.gz GXUJICPVZGILMY-INIZCTEOSA-N 0 3 312.457 3.332 50 30 DGEAHN CN(C(=O)C(C#N)C(=O)c1ccc(Cl)s1)c1ccccc1 ZINC000101093414 431983414 /nfs/dbraw/zinc/98/34/14/431983414.db2.gz FRUVNEXLPYRZPP-NSHDSACASA-N 0 3 318.785 3.387 50 30 DGEAHN CN(C(=O)C(C#N)C(=O)CCc1ccsc1)C1CCCCC1 ZINC000101093430 431983757 /nfs/dbraw/zinc/98/37/57/431983757.db2.gz VGYTVTFRKWTFEI-HNNXBMFYSA-N 0 3 318.442 3.181 50 30 DGEAHN Cc1ccccc1N1C(=O)C(Oc2ccc(Cl)cc2)[C@H]1C=O ZINC000000244516 281346831 /nfs/dbraw/zinc/34/68/31/281346831.db2.gz FVHDOECMFMCTOZ-HZPDHXFCSA-N 0 3 315.756 3.010 50 30 DGEAHN Cc1ccc(N2CCN(N=Cc3ccc(N(C)C)cc3)CC2)cc1 ZINC000254758918 432404578 /nfs/dbraw/zinc/40/45/78/432404578.db2.gz NXSAIGLEHVNNDY-UHFFFAOYSA-N 0 3 322.456 3.217 50 30 DGEAHN CC[C@H](CC#N)NC[C@@H]1CCCCN(C(=O)OC(C)(C)C)C1 ZINC000583651184 435244809 /nfs/dbraw/zinc/24/48/09/435244809.db2.gz IRFSMJVMAYNHSB-LSDHHAIUSA-N 0 3 309.454 3.305 50 30 DGEAHN C#CCOC[C@H](O)CN(Cc1ccccc1)Cc1ccc(C)cc1 ZINC000036101779 518312674 /nfs/dbraw/zinc/31/26/74/518312674.db2.gz RSFMYHPVFPAWDS-OAQYLSRUSA-N 0 3 323.436 3.008 50 30 DGEAHN C=CCc1cc(C)cc(C)c1OCCCCN1CCN(C)CC1 ZINC000020652831 519130114 /nfs/dbraw/zinc/13/01/14/519130114.db2.gz DLBDZVSCAJYLOE-UHFFFAOYSA-N 0 3 316.489 3.438 50 30 DGEAHN N#CC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1 ZINC000040267289 526495112 /nfs/dbraw/zinc/49/51/12/526495112.db2.gz AHDNLDJFZJDLIC-OAHLLOKOSA-N 0 3 303.365 3.167 50 30 DGEAHN CN(C)[C@@H](CNc1cccc([N+](=O)[O-])c1C#N)c1ccccc1 ZINC000083847792 545780846 /nfs/dbraw/zinc/78/08/46/545780846.db2.gz XVMGJVMFVGRKSF-KRWDZBQOSA-N 0 3 310.357 3.181 50 30 DGEAHN C=CCc1cc(CN2CCN(C)[C@H](C)C2)ccc1OC(C)C ZINC000820505614 1091625008 /nfs/dbraw/zinc/62/50/08/1091625008.db2.gz HRXFAQRXVSRMJC-MRXNPFEDSA-N 0 3 302.462 3.338 50 30 DGEAHN C=CCc1cc(CN2CCN(C)[C@@H](C)C2)ccc1OC(C)C ZINC000820505612 1091625873 /nfs/dbraw/zinc/62/58/73/1091625873.db2.gz HRXFAQRXVSRMJC-INIZCTEOSA-N 0 3 302.462 3.338 50 30 DGEAHN Cc1ccc(C=CC(=O)C(C#N)C(=O)Nc2cccc(C)c2)o1 ZINC000103504062 432010636 /nfs/dbraw/zinc/01/06/36/432010636.db2.gz ODDVHXJQMOTWGR-FDMDGMSGSA-N 0 3 308.337 3.257 50 30 DGEAHN Cc1nn(C)c(C)c1[C@@H]1CCCN1CCOc1cccc(C#N)c1 ZINC000072253581 191087285 /nfs/dbraw/zinc/08/72/85/191087285.db2.gz CIKYHMLYWZLCFF-SFHVURJKSA-N 0 3 324.428 3.125 50 30 DGEAHN N=C1NC(=Nc2ccc(N3CCCCC3)cc2)c2ccccc21 ZINC000005687954 181272805 /nfs/dbraw/zinc/27/28/05/181272805.db2.gz NKNLYXNEAGUSFZ-UHFFFAOYSA-N 0 3 304.397 3.474 50 30 DGEAHN N#Cc1csc(CN2CCC[C@H](c3nnc4ccccn43)C2)c1 ZINC000179781030 432070630 /nfs/dbraw/zinc/07/06/30/432070630.db2.gz LLQDESMBQCKJFG-AWEZNQCLSA-N 0 3 323.425 3.042 50 30 DGEAHN COc1ccc([C@@H](CNc2ccc(C#N)cn2)N2CCCC2)cc1 ZINC000040024808 183028388 /nfs/dbraw/zinc/02/83/88/183028388.db2.gz VXYGSGHZKNYHDG-GOSISDBHSA-N 0 3 322.412 3.211 50 30 DGEAHN N#Cc1cccnc1NC[C@H]1CCCN(Cc2cccs2)C1 ZINC000058222788 184090206 /nfs/dbraw/zinc/09/02/06/184090206.db2.gz SKQNHAWNUAFRRQ-CQSZACIVSA-N 0 3 312.442 3.339 50 30 DGEAHN Cc1cc(C#N)cc(NC2CCN([C@H](C)c3ccncc3)CC2)n1 ZINC000591822276 400562983 /nfs/dbraw/zinc/56/29/83/400562983.db2.gz VKKDKOKPLFBROU-OAHLLOKOSA-N 0 3 321.428 3.294 50 30 DGEAHN C=CCOC[C@H](O)CN(Cc1ccc(F)cc1F)[C@@H](C)CC ZINC000169679618 400758978 /nfs/dbraw/zinc/75/89/78/400758978.db2.gz UFGHOZZHJIHDMW-XJKSGUPXSA-N 0 3 313.388 3.129 50 30 DGEAHN CN1CCC(N=Nc2ncnc3sc4c(c32)CCCC4)CC1 ZINC000000351385 273867901 /nfs/dbraw/zinc/86/79/01/273867901.db2.gz QOAOLFXQTAXDMA-UHFFFAOYSA-N 0 3 315.446 3.064 50 30 DGEAHN CC1(C)CC(=O)C2=C(C1)NC(=S)C(C#N)[C@@H]2c1ccccc1 ZINC000100346725 278184392 /nfs/dbraw/zinc/18/43/92/278184392.db2.gz VHILVZXCKMZRHS-WFASDCNBSA-N 0 3 310.422 3.484 50 30 DGEAHN COc1ccc([C@H]2C=C(c3cccs3)NC(=O)C2C#N)cc1 ZINC000001506310 431228789 /nfs/dbraw/zinc/22/87/89/431228789.db2.gz VMRNHRZFIMVQOH-ZIAGYGMSSA-N 0 3 310.378 3.151 50 30 DGEAHN Cc1ccc(N2C(=O)C(Oc3ccc(Cl)cc3)[C@@H]2C=O)cc1 ZINC000004992341 431303267 /nfs/dbraw/zinc/30/32/67/431303267.db2.gz YEJXRUQXLKWNRU-JKSUJKDBSA-N 0 3 315.756 3.010 50 30 DGEAHN N#Cc1ccc(CN2CCC(C(=O)Nc3ccccc3)CC2)cc1 ZINC000009479197 431438227 /nfs/dbraw/zinc/43/82/27/431438227.db2.gz DRLANVRLDYMQGT-UHFFFAOYSA-N 0 3 319.408 3.409 50 30 DGEAHN C=CCOc1nc2ccc(C)cc2cc1CNC[C@H]1CCCO1 ZINC000011786033 431481302 /nfs/dbraw/zinc/48/13/02/431481302.db2.gz MDKUWNWUEHQKRJ-QGZVFWFLSA-N 0 3 312.413 3.377 50 30 DGEAHN N#Cc1ccc(CNCCc2ccn(-c3ccccc3)n2)cc1 ZINC000078394218 431662679 /nfs/dbraw/zinc/66/26/79/431662679.db2.gz PRWQOBAKVWYUIP-UHFFFAOYSA-N 0 3 302.381 3.076 50 30 DGEAHN N#Cc1csc(CN[C@H]2CCN(c3ncccc3Cl)C2)c1 ZINC000089773225 431878638 /nfs/dbraw/zinc/87/86/38/431878638.db2.gz JVSMRRJTOUIBST-LBPRGKRZSA-N 0 3 318.833 3.037 50 30 DGEAHN CN(Cc1ccc(C#N)cc1)Cc1ccc(-n2cccn2)cc1 ZINC000046528460 431898474 /nfs/dbraw/zinc/89/84/74/431898474.db2.gz XOENJQVUOFEDNX-UHFFFAOYSA-N 0 3 302.381 3.376 50 30 DGEAHN Cc1ccccc1N1C(=O)C(Oc2ccc(Cl)cc2)[C@@H]1C=O ZINC000000244508 281346801 /nfs/dbraw/zinc/34/68/01/281346801.db2.gz FVHDOECMFMCTOZ-JKSUJKDBSA-N 0 3 315.756 3.010 50 30 DGEAHN CCCOc1ccc(C(=O)O/N=C2\C[C@@H](C)N(C)C[C@H]2C)cc1 ZINC000245232343 432825225 /nfs/dbraw/zinc/82/52/25/432825225.db2.gz SZLKYLKGKTXXLR-MQINBFPNSA-N 0 3 318.417 3.348 50 30 DGEAHN C=CCOC[C@@H](O)CN(CCC(C)C)Cc1ccccc1OC ZINC000036096222 518984461 /nfs/dbraw/zinc/98/44/61/518984461.db2.gz ALBJHVKFJJPSLA-SFHVURJKSA-N 0 3 321.461 3.107 50 30 DGEAHN C=CCc1cc(Cl)ccc1OCCCCN1CCN(C)CC1 ZINC000021669845 519132772 /nfs/dbraw/zinc/13/27/72/519132772.db2.gz YENWMMHBFOTROG-UHFFFAOYSA-N 0 3 322.880 3.475 50 30 DGEAHN COc1ccc(OC)c(CC(C#N)C(=O)Nc2ccccc2C)c1 ZINC000057524915 524839947 /nfs/dbraw/zinc/83/99/47/524839947.db2.gz LTYLBDSHODNTBX-HNNXBMFYSA-N 0 3 324.380 3.333 50 30 DGEAHN CC[C@@H](CO)N(Cc1ccc(F)cc1)Cc1cccc(C#N)c1 ZINC000063881593 432007636 /nfs/dbraw/zinc/00/76/36/432007636.db2.gz RBANPEKPMNGOSF-IBGZPJMESA-N 0 3 312.388 3.470 50 30 DGEAHN Cc1cccc(NC(=O)C(C#N)C(=O)c2ccc(C)c(F)c2)c1 ZINC000103504122 432011008 /nfs/dbraw/zinc/01/10/08/432011008.db2.gz LBYNAJSWJNVVAL-HNNXBMFYSA-N 0 3 310.328 3.404 50 30 DGEAHN C=CCc1cccc(Cl)c1OCCCN1CCN(C)CC1 ZINC000020653505 182242255 /nfs/dbraw/zinc/24/22/55/182242255.db2.gz XMCLBPJORBIISO-UHFFFAOYSA-N 0 3 308.853 3.085 50 30 DGEAHN C=CCn1cc(C(=O)NC[C@@H]2CCCN2CC)c2ccccc21 ZINC000065538663 184363400 /nfs/dbraw/zinc/36/34/00/184363400.db2.gz KSPLPFIFHSWSPJ-HNNXBMFYSA-N 0 3 311.429 3.041 50 30 DGEAHN C[C@@H]1CCC[C@H](C)N1CC#CCN1C(=O)CCc2ccccc21 ZINC000067319190 274295438 /nfs/dbraw/zinc/29/54/38/274295438.db2.gz FUZKCGHDPOFQKV-CALCHBBNSA-N 0 3 310.441 3.232 50 30 DGEAHN CC[C@H](CC#N)N[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@H]1C ZINC000496080690 287810866 /nfs/dbraw/zinc/81/08/66/287810866.db2.gz JOCWBQVTOLZYNH-KFWWJZLASA-N 0 3 309.454 3.304 50 30 DGEAHN CCOc1ccccc1NC(=O)C(C#N)Cc1cccs1 ZINC000000419770 431179058 /nfs/dbraw/zinc/17/90/58/431179058.db2.gz RGQDHVKLVLSMGI-GFCCVEGCSA-N 0 3 300.383 3.468 50 30 DGEAHN N#CC(C(=O)Nc1cccc(Cl)c1)C(=O)c1cccs1 ZINC000001024272 431212971 /nfs/dbraw/zinc/21/29/71/431212971.db2.gz DEGCHZWRRPNPST-LLVKDONJSA-N 0 3 304.758 3.363 50 30 DGEAHN C[N+](=O)Cc1ccc(O)c(Cc2c(F)cccc2Cl)c1[O-] ZINC000001402764 431222973 /nfs/dbraw/zinc/22/29/73/431222973.db2.gz LAXMFHARBLVSKY-LSCVHKIXSA-N 0 3 309.724 3.040 50 30 DGEAHN CC(C)[C@@H](Oc1ccccc1C#N)C(=O)C(C#N)c1ccccn1 ZINC000071820774 431293277 /nfs/dbraw/zinc/29/32/77/431293277.db2.gz KRNXODPZXNGMMO-DNVCBOLYSA-N 0 3 319.364 3.233 50 30 DGEAHN CC(C)[C@H](Oc1ccccc1C#N)C(=O)C(C#N)c1ccccn1 ZINC000071820771 431293288 /nfs/dbraw/zinc/29/32/88/431293288.db2.gz KRNXODPZXNGMMO-KXBFYZLASA-N 0 3 319.364 3.233 50 30 DGEAHN C=CC[NH2+]Cc1ccccc1[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000002842856 431272052 /nfs/dbraw/zinc/27/20/52/431272052.db2.gz USXCSJROEDQGLS-UHFFFAOYSA-N 0 3 316.426 3.071 50 30 DGEAHN Cc1nn(C)c(C)c1[C@@H]1CCCN1CCOc1ccccc1C#N ZINC000075132439 431455125 /nfs/dbraw/zinc/45/51/25/431455125.db2.gz XVUHPSFGLLUMOH-KRWDZBQOSA-N 0 3 324.428 3.125 50 30 DGEAHN N#Cc1cccc(CNCc2ccccc2Cn2cccn2)c1 ZINC000011100951 431471166 /nfs/dbraw/zinc/47/11/66/431471166.db2.gz BQOABKQAMQHOGM-UHFFFAOYSA-N 0 3 302.381 3.093 50 30 DGEAHN C[C@@H](N[C@H]1CCc2ccccc21)C(=O)Nc1ccccc1C#N ZINC000012797162 431530055 /nfs/dbraw/zinc/53/00/55/431530055.db2.gz GBSSVCRAIKIJOR-ACJLOTCBSA-N 0 3 305.381 3.162 50 30 DGEAHN N#CC(Cc1cccc2[nH]ccc21)C(=O)NCCc1ccccc1 ZINC000044889718 431878702 /nfs/dbraw/zinc/87/87/02/431878702.db2.gz BZCKVIBENRCWEG-QGZVFWFLSA-N 0 3 317.392 3.209 50 30 DGEAHN N#Cc1ccc(CNCc2ccc(N3CCSCC3)cc2)cc1 ZINC000048745554 431931213 /nfs/dbraw/zinc/93/12/13/431931213.db2.gz YFBWDNBAAMCPJC-UHFFFAOYSA-N 0 3 323.465 3.401 50 30 DGEAHN C/C=C/c1ccc(OCC(=O)C(C#N)c2ccccn2)c(OC)c1 ZINC000049456360 431940588 /nfs/dbraw/zinc/94/05/88/431940588.db2.gz UEZMZLOVYDXKTC-YFCVBGDOSA-N 0 3 322.364 3.379 50 30 DGEAHN Cc1cc(C)c(C#N)c(NC[C@@H](C)N2CCc3ccccc3C2)n1 ZINC000097205240 431965473 /nfs/dbraw/zinc/96/54/73/431965473.db2.gz VTLYMFGPXVBYFK-MRXNPFEDSA-N 0 3 320.440 3.429 50 30 DGEAHN C=CCCOc1cccc(NC(=O)C2CCN(C3CC3)CC2)c1 ZINC000252478628 432377399 /nfs/dbraw/zinc/37/73/99/432377399.db2.gz AQPFAKBHCQGKKZ-UHFFFAOYSA-N 0 3 314.429 3.454 50 30 DGEAHN Cc1nccn1CCN(C)Cc1ccc(-c2ccccc2C#N)o1 ZINC000215736217 432644468 /nfs/dbraw/zinc/64/44/68/432644468.db2.gz LQXMGULCFQDJFK-UHFFFAOYSA-N 0 3 320.396 3.455 50 30 DGEAHN C[NH+]1CCC(ON=C([O-])CCCCC(=O)c2ccccc2)CC1 ZINC000328591451 434289191 /nfs/dbraw/zinc/28/91/91/434289191.db2.gz BILVVGHZNLYZLM-UHFFFAOYSA-N 0 3 318.417 3.412 50 30 DGEAHN Cc1oc(C(C)C)cc1C(=O)C(C#N)C(=O)Nc1ccccn1 ZINC000408516458 434585004 /nfs/dbraw/zinc/58/50/04/434585004.db2.gz IJVJXHGKBZXQSO-CYBMUJFWSA-N 0 3 311.341 3.068 50 30 DGEAHN CC1CCN(c2ccc(C(=O)C(C#N)c3ccccn3)cn2)CC1 ZINC000097136900 332193246 /nfs/dbraw/zinc/19/32/46/332193246.db2.gz QJEKLAVHHZTHKA-MRXNPFEDSA-N 0 3 320.396 3.203 50 30 DGEAHN C=CCc1cc(C)cc(C)c1OCCN1CCN(CC)CC1 ZINC000020390378 519129733 /nfs/dbraw/zinc/12/97/33/519129733.db2.gz QTFBHXUUPDPEDB-UHFFFAOYSA-N 0 3 302.462 3.048 50 30 DGEAHN CCCCCCCN[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000033353619 520059730 /nfs/dbraw/zinc/05/97/30/520059730.db2.gz DFQSQTDEQOWULR-HNNXBMFYSA-N 0 3 306.381 3.018 50 30 DGEAHN Cc1cc(C)n(C[C@@H](C)N2CCC(C#N)(c3ccccc3)CC2)n1 ZINC001506409797 1186224581 /nfs/dbraw/zinc/22/45/81/1186224581.db2.gz TVLPAZJOYNABLX-GOSISDBHSA-N 0 3 322.456 3.446 50 30 DGEAHN C=C(C)COc1cccc(CNCc2ccc(C(=O)NC)cc2)c1 ZINC000063832567 432006754 /nfs/dbraw/zinc/00/67/54/432006754.db2.gz RIROESLFXOILSW-UHFFFAOYSA-N 0 3 324.424 3.291 50 30 DGEAHN CCc1ccc(NC(=O)C(C#N)C(=O)c2ccc(F)cc2)cc1 ZINC000103504521 432010960 /nfs/dbraw/zinc/01/09/60/432010960.db2.gz YVIKEMVYZHQQOM-INIZCTEOSA-N 0 3 310.328 3.349 50 30 DGEAHN Cc1cccc(NC(=O)C(C#N)C(=O)CCc2ccccc2)c1 ZINC000103504003 432011089 /nfs/dbraw/zinc/01/10/89/432011089.db2.gz IUWCOKRDYDDSAC-QGZVFWFLSA-N 0 3 306.365 3.275 50 30 DGEAHN Cc1cccc(NC(=O)C(C#N)C(=O)c2ccc(C)c(F)c2)c1 ZINC000103504125 432011427 /nfs/dbraw/zinc/01/14/27/432011427.db2.gz LBYNAJSWJNVVAL-OAHLLOKOSA-N 0 3 310.328 3.404 50 30 DGEAHN Cc1ccc(C=CC(=O)C(C#N)C(=O)Nc2cccc(C)c2)o1 ZINC000104257347 432016762 /nfs/dbraw/zinc/01/67/62/432016762.db2.gz ODDVHXJQMOTWGR-HLRDLLSLSA-N 0 3 308.337 3.257 50 30 DGEAHN N#Cc1ccccc1NC(=O)CN[C@H]1CCCc2ccccc21 ZINC000003288708 181000966 /nfs/dbraw/zinc/00/09/66/181000966.db2.gz ZUJUDADZZWDIQN-SFHVURJKSA-N 0 3 305.381 3.164 50 30 DGEAHN N#Cc1ccc(-c2ccc3c(c2)OC[C@@H](N2CCCC2)[C@@H]3O)cc1 ZINC000426740464 283118868 /nfs/dbraw/zinc/11/88/68/283118868.db2.gz KAMYCGLBOVQCQT-UYAOXDASSA-N 0 3 320.392 3.115 50 30 DGEAHN COc1ccc([C@@H](CNc2cccc(F)c2C#N)N(C)C)cc1 ZINC000039978733 183026667 /nfs/dbraw/zinc/02/66/67/183026667.db2.gz OAOUMXNJFOZHAZ-GOSISDBHSA-N 0 3 313.376 3.421 50 30 DGEAHN C=CCN(C)Cc1ccc(C(=O)NCc2cccc(OC)c2)cc1 ZINC000072281963 400377272 /nfs/dbraw/zinc/37/72/72/400377272.db2.gz FDGROMYXWPDIHL-UHFFFAOYSA-N 0 3 324.424 3.243 50 30 DGEAHN N#Cc1ccnc(N2CCN([C@@H]3CCCc4ccccc43)CC2)c1 ZINC000058014138 274928964 /nfs/dbraw/zinc/92/89/64/274928964.db2.gz FFUAHIHCDKAKJH-LJQANCHMSA-N 0 3 318.424 3.153 50 30 DGEAHN COc1ccc([C@@H]2C=C(c3cccs3)NC(=O)C2C#N)cc1 ZINC000001506304 431228626 /nfs/dbraw/zinc/22/86/26/431228626.db2.gz VMRNHRZFIMVQOH-KBPBESRZSA-N 0 3 310.378 3.151 50 30 DGEAHN C[C@H](c1cccnc1)N1CCCN(c2ccc(C#N)cc2)CC1 ZINC000071819445 431291911 /nfs/dbraw/zinc/29/19/11/431291911.db2.gz NJEULTSOXGOMLD-MRXNPFEDSA-N 0 3 306.413 3.227 50 30 DGEAHN Cc1nn(C)c(C)c1[C@@H]1CCCN1CCOc1ccc(C#N)cc1 ZINC000071876634 431303649 /nfs/dbraw/zinc/30/36/49/431303649.db2.gz QEJVQSJKDGZVJQ-SFHVURJKSA-N 0 3 324.428 3.125 50 30 DGEAHN N#Cc1ccc(CNC2(c3ccc(F)cc3)CCOCC2)cc1 ZINC000071886847 431308697 /nfs/dbraw/zinc/30/86/97/431308697.db2.gz IGQZJCGKFLHGGS-UHFFFAOYSA-N 0 3 310.372 3.493 50 30 DGEAHN C=CCN1CC[C@@H](CNC(=O)CC23CC4CC(CC(C4)C2)C3)C1 ZINC000055099103 431976440 /nfs/dbraw/zinc/97/64/40/431976440.db2.gz DFSHWFWZSPTAQY-CCLIWJKGSA-N 0 3 316.489 3.217 50 30 DGEAHN C=CCn1cc(CNCC2(COc3ccccc3)CC2)c(C)n1 ZINC000055132421 431977206 /nfs/dbraw/zinc/97/72/06/431977206.db2.gz MXQNEPPPSMDJQP-UHFFFAOYSA-N 0 3 311.429 3.326 50 30 DGEAHN N#CC(C(=O)C=Cc1cnn(-c2ccccc2)c1)c1ccccn1 ZINC000049456698 431940249 /nfs/dbraw/zinc/94/02/49/431940249.db2.gz YVXXMLBJNMSVJV-FVNWOWOISA-N 0 3 314.348 3.157 50 30 DGEAHN CCN(CC)CCON=C(c1ccc(F)cc1)c1cccnc1 ZINC000252608838 432384784 /nfs/dbraw/zinc/38/47/84/432384784.db2.gz HNVWYGAMWQJSTK-UHFFFAOYSA-N 0 3 315.392 3.332 50 30 DGEAHN CC[C@H](CN(C)C)NC(=O)c1cccc(-c2cccc(C#N)c2)c1 ZINC000426409178 433489776 /nfs/dbraw/zinc/48/97/76/433489776.db2.gz BYZPJTDWKMCPTL-LJQANCHMSA-N 0 3 321.424 3.295 50 30 DGEAHN CN=C(NC[C@@H](c1cccc(OC)c1)N(C)C)c1cccs1 ZINC000057991437 518570277 /nfs/dbraw/zinc/57/02/77/518570277.db2.gz OCVPLNDJODRSIL-HNNXBMFYSA-N 0 3 317.458 3.026 50 30 DGEAHN C=CCOC[C@@H](O)CN(Cc1ccc(F)cc1F)[C@H](C)CC ZINC000036104154 518987969 /nfs/dbraw/zinc/98/79/69/518987969.db2.gz UFGHOZZHJIHDMW-CJNGLKHVSA-N 0 3 313.388 3.129 50 30 DGEAHN C=CCn1c(SC[C@@H]2CCCN(C)C2)nnc1-c1ccco1 ZINC000070018453 519235880 /nfs/dbraw/zinc/23/58/80/519235880.db2.gz WIOMYRCTZHQMFL-CYBMUJFWSA-N 0 3 318.446 3.158 50 30 DGEAHN C=CCn1cc(CNCc2ccccc2-n2ccnc2C)c(C)n1 ZINC000055280861 519280326 /nfs/dbraw/zinc/28/03/26/519280326.db2.gz USAXEENDHIJCRR-UHFFFAOYSA-N 0 3 321.428 3.161 50 30 DGEAHN N#Cc1cc(C(F)(F)F)ccc1N1CC[C@H](N2CC=CC2)C1 ZINC000104263572 283092710 /nfs/dbraw/zinc/09/27/10/283092710.db2.gz WJYRBOMUKAWSOE-AWEZNQCLSA-N 0 3 307.319 3.028 50 30 DGEAHN Cc1nn(C)c(C)c1[C@H]1CCCN1CCOc1ccccc1C#N ZINC000075132441 191426642 /nfs/dbraw/zinc/42/66/42/191426642.db2.gz XVUHPSFGLLUMOH-QGZVFWFLSA-N 0 3 324.428 3.125 50 30 DGEAHN COc1cccc([C@@H](CNc2ncccc2C#N)N2CCCC2)c1 ZINC000040160636 183041104 /nfs/dbraw/zinc/04/11/04/183041104.db2.gz MOZVJYGHVKFSKX-GOSISDBHSA-N 0 3 322.412 3.211 50 30 DGEAHN CN(C)Cc1ccc(CN(C)C(=O)Nc2cccc(C#N)c2)cc1 ZINC000058245049 184093749 /nfs/dbraw/zinc/09/37/49/184093749.db2.gz MEZXFLQDHIBNKQ-UHFFFAOYSA-N 0 3 322.412 3.284 50 30 DGEAHN Cc1nc(C=CC(=O)C(C#N)c2nc3ccccc3o2)cs1 ZINC000058307374 184103936 /nfs/dbraw/zinc/10/39/36/184103936.db2.gz OVMMUZYWRLPZES-SYTKJHMZSA-N 0 3 309.350 3.482 50 30 DGEAHN CCN(CC)CC[C@@](C#N)(C(=O)c1ccccn1)c1ccccc1 ZINC000075286774 400570145 /nfs/dbraw/zinc/57/01/45/400570145.db2.gz ANDOJLMJTCPPBZ-FQEVSTJZSA-N 0 3 321.424 3.458 50 30 DGEAHN N#CC(C(=O)Nc1ccc(Cl)cc1)C(=O)c1cccs1 ZINC000000141026 431134657 /nfs/dbraw/zinc/13/46/57/431134657.db2.gz QRYUGDWPYGZWON-LLVKDONJSA-N 0 3 304.758 3.363 50 30 DGEAHN C[C@@H]1CCCN1CC#CC(O)(c1ccccc1)c1ccccc1 ZINC000001259792 431217252 /nfs/dbraw/zinc/21/72/52/431217252.db2.gz LMEKONRXAOSIGP-GOSISDBHSA-N 0 3 305.421 3.410 50 30 DGEAHN N#CCSCCCN1CCC(Oc2ccc(C#N)cc2)CC1 ZINC000074990305 431449061 /nfs/dbraw/zinc/44/90/61/431449061.db2.gz OYTKBMLVAQPAOU-UHFFFAOYSA-N 0 3 315.442 3.048 50 30 DGEAHN C=CCN(C)Cc1ccc(C(=O)N2CCn3cccc3[C@H]2C)cc1 ZINC000075138201 431457842 /nfs/dbraw/zinc/45/78/42/431457842.db2.gz KTCSDRLMLIZREA-MRXNPFEDSA-N 0 3 323.440 3.323 50 30 DGEAHN Cc1ccc(OCC(=O)C(C#N)c2nc3ccccc3n2C)cc1 ZINC000012575613 431518486 /nfs/dbraw/zinc/51/84/86/431518486.db2.gz GXILBFNDECHAGA-OAHLLOKOSA-N 0 3 319.364 3.137 50 30 DGEAHN CC(C)c1nc(C#N)c(NC[C@@H](c2cccs2)N(C)C)o1 ZINC000027793396 431696074 /nfs/dbraw/zinc/69/60/74/431696074.db2.gz OLTYSIXCPUWEJB-LBPRGKRZSA-N 0 3 304.419 3.446 50 30 DGEAHN C[C@H]1CCc2c(C#N)c(NC(=O)CCN3CCCC3)sc2C1 ZINC000054423520 431971612 /nfs/dbraw/zinc/97/16/12/431971612.db2.gz SFQMFIJMPWQODA-LBPRGKRZSA-N 0 3 317.458 3.169 50 30 DGEAHN N#CC(C(=O)c1cc(F)cc(Br)c1)c1ccccn1 ZINC000048540510 431927499 /nfs/dbraw/zinc/92/74/99/431927499.db2.gz XIBODGGETUXZJH-GFCCVEGCSA-N 0 3 319.133 3.473 50 30 DGEAHN CCn1cc(C2CCN(CCOc3ccc(C#N)cc3)CC2)cn1 ZINC000097202919 431965484 /nfs/dbraw/zinc/96/54/84/431965484.db2.gz OGVQXIGIJOPEEE-UHFFFAOYSA-N 0 3 324.428 3.033 50 30 DGEAHN CCCOc1ccc(C(=O)O/N=C2\C[C@H](C)N(C)C[C@H]2C)cc1 ZINC000245232344 432824595 /nfs/dbraw/zinc/82/45/95/432824595.db2.gz SZLKYLKGKTXXLR-OFGXNVERSA-N 0 3 318.417 3.348 50 30 DGEAHN CCN(CC)Cc1cccc(NC(=O)N2CCC[C@@H](C#N)C2)c1 ZINC000426651380 433553530 /nfs/dbraw/zinc/55/35/30/433553530.db2.gz SGZFSMFDFTXBNW-INIZCTEOSA-N 0 3 314.433 3.296 50 30 DGEAHN C=CCN(Cc1cccc(OCC(N)=O)c1)Cc1ccccc1C ZINC000055343637 518783472 /nfs/dbraw/zinc/78/34/72/518783472.db2.gz RQFAPOZHVILNHB-UHFFFAOYSA-N 0 3 324.424 3.047 50 30 DGEAHN C=CCn1c(SC[C@H]2CCCN(C)C2)nnc1-c1ccco1 ZINC000070018450 519237378 /nfs/dbraw/zinc/23/73/78/519237378.db2.gz WIOMYRCTZHQMFL-ZDUSSCGKSA-N 0 3 318.446 3.158 50 30 DGEAHN C=CCn1cc(CN(C)CCc2nc3c(cccc3C)[nH]2)c(C)n1 ZINC000055271464 519275488 /nfs/dbraw/zinc/27/54/88/519275488.db2.gz IHRKQEUWSPWKSM-UHFFFAOYSA-N 0 3 323.444 3.237 50 30 DGEAHN C=CCn1cc(CN(C)CCc2nc3cccc(C)c3[nH]2)c(C)n1 ZINC000055271464 519275495 /nfs/dbraw/zinc/27/54/95/519275495.db2.gz IHRKQEUWSPWKSM-UHFFFAOYSA-N 0 3 323.444 3.237 50 30 DGEAHN C=CCc1cc(C)cc(C)c1OCCCN1CCN(C)CC1 ZINC000020652683 182242376 /nfs/dbraw/zinc/24/23/76/182242376.db2.gz LTRVTBWSFZJKEM-UHFFFAOYSA-N 0 3 302.462 3.048 50 30 DGEAHN C=CCC[C@H](C)N1CCN(C(=O)Cc2ccccc2Cl)CC1 ZINC000095459866 335036538 /nfs/dbraw/zinc/03/65/38/335036538.db2.gz RBXWSOMQIXSWBT-HNNXBMFYSA-N 0 3 320.864 3.381 50 30 DGEAHN COc1ccc([C@H](CNc2ccc(C#N)cn2)N2CCCC2)cc1 ZINC000040024809 183028033 /nfs/dbraw/zinc/02/80/33/183028033.db2.gz VXYGSGHZKNYHDG-SFHVURJKSA-N 0 3 322.412 3.211 50 30 DGEAHN CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](NCc2ccc(C#N)o2)C1 ZINC000131369176 400549737 /nfs/dbraw/zinc/54/97/37/400549737.db2.gz ZSJPYICUGGCOQJ-OLZOCXBDSA-N 0 3 319.405 3.077 50 30 DGEAHN C[C@H]1CCCN1CC#CC(O)(c1ccccc1)c1ccccc1 ZINC000001259791 431217894 /nfs/dbraw/zinc/21/78/94/431217894.db2.gz LMEKONRXAOSIGP-SFHVURJKSA-N 0 3 305.421 3.410 50 30 DGEAHN COc1ccc(Oc2cccc(C#N)n2)cc1CN1CCCC1 ZINC000071278558 431275906 /nfs/dbraw/zinc/27/59/06/431275906.db2.gz BDNBKVIXYIHNLD-UHFFFAOYSA-N 0 3 309.369 3.350 50 30 DGEAHN C[C@@H](NCCC(=O)Nc1ccc(C#N)cc1)c1ccccc1F ZINC000012824396 431532684 /nfs/dbraw/zinc/53/26/84/431532684.db2.gz SPZIUHCMULMVKE-CYBMUJFWSA-N 0 3 311.360 3.377 50 30 DGEAHN C=CCC[NH+]1CCC(C(=O)Nc2cc(Cl)ccc2[O-])CC1 ZINC000095960785 431928096 /nfs/dbraw/zinc/92/80/96/431928096.db2.gz CPKHBOWWUUBNSE-UHFFFAOYSA-N 0 3 308.809 3.272 50 30 DGEAHN CN(Cc1cccc(C#N)c1)C[C@H](O)c1ccc(F)cc1F ZINC000051322595 431950802 /nfs/dbraw/zinc/95/08/02/431950802.db2.gz OHQYIAXOOUMSBJ-KRWDZBQOSA-N 0 3 302.324 3.002 50 30 DGEAHN COc1ccc(NC(=O)C(C#N)C(=O)c2ccoc2C2CC2)cc1 ZINC000408515799 434583298 /nfs/dbraw/zinc/58/32/98/434583298.db2.gz JSACBALOWMMULH-OAHLLOKOSA-N 0 3 324.336 3.127 50 30 DGEAHN Cc1cccc(NC(=O)C(C#N)C(=O)c2cc(F)cc(F)c2)c1 ZINC000103504075 432011054 /nfs/dbraw/zinc/01/10/54/432011054.db2.gz WSMPVEZALVSEBQ-HNNXBMFYSA-N 0 3 314.291 3.234 50 30 DGEAHN CN(C)[C@@H]1CCN(C(=O)c2ccc(-c3ccccc3C#N)cc2)C1 ZINC000426726731 237981169 /nfs/dbraw/zinc/98/11/69/237981169.db2.gz HZCHOKWUTYQRCW-GOSISDBHSA-N 0 3 319.408 3.001 50 30 DGEAHN CCCCc1nc(NCCN(C)C)c(C#N)c2c1CCCC2 ZINC000006760667 181384320 /nfs/dbraw/zinc/38/43/20/181384320.db2.gz PKMWQXPHJFHHMN-UHFFFAOYSA-N 0 3 300.450 3.148 50 30 DGEAHN N#Cc1cccc(CN2C[C@H]3CC[C@H](CN3CC3CCC3)C2)c1 ZINC000091434794 193055293 /nfs/dbraw/zinc/05/52/93/193055293.db2.gz YYCMQAHTNWHATC-VQTJNVASSA-N 0 3 309.457 3.255 50 30 DGEAHN C=CCOc1ccc(CNC[C@@H](O)c2ccccc2)cc1OC ZINC000019872180 182159292 /nfs/dbraw/zinc/15/92/92/182159292.db2.gz GRYYLOLBMBYLBN-QGZVFWFLSA-N 0 3 313.397 3.083 50 30 DGEAHN N#Cc1cccnc1NCC1CCN(Cc2cccs2)CC1 ZINC000057854749 184058069 /nfs/dbraw/zinc/05/80/69/184058069.db2.gz CLQXIZLZMVGJRS-UHFFFAOYSA-N 0 3 312.442 3.339 50 30 DGEAHN C=C(C)CN(C)Cc1ccc(C(=O)Nc2nnc(C)s2)cc1 ZINC000065463869 184349602 /nfs/dbraw/zinc/34/96/02/184349602.db2.gz WFVHOIMZMGGCQH-UHFFFAOYSA-N 0 3 316.430 3.107 50 30 DGEAHN OC[C@@H]1CCCC[C@@H]1NCC#Cc1ccc(C(F)(F)F)cc1 ZINC000095941250 275048499 /nfs/dbraw/zinc/04/84/99/275048499.db2.gz ZQPOFNFRYLCGAM-HOCLYGCPSA-N 0 3 311.347 3.198 50 30 DGEAHN COc1ccc([C@H]2C=C(c3cccs3)NC(=O)C2C#N)cc1 ZINC000001506302 431230315 /nfs/dbraw/zinc/23/03/15/431230315.db2.gz VMRNHRZFIMVQOH-KGLIPLIRSA-N 0 3 310.378 3.151 50 30 DGEAHN C[C@H](N[C@H]1CCCN(CC(C)(C)C)C1=O)c1ccc(C#N)cc1 ZINC000330440777 279535089 /nfs/dbraw/zinc/53/50/89/279535089.db2.gz PYMGMKPJOKZKDN-YOEHRIQHSA-N 0 3 313.445 3.246 50 30 DGEAHN O=C(NCC#CCN1CCCC1)c1ccc(-c2ccccc2)cc1 ZINC000075164605 431460193 /nfs/dbraw/zinc/46/01/93/431460193.db2.gz LNVXTWGSMULZRY-UHFFFAOYSA-N 0 3 318.420 3.183 50 30 DGEAHN C[C@H](N[C@H]1CCc2ccccc21)C(=O)Nc1ccc(C#N)cc1 ZINC000012998333 431541871 /nfs/dbraw/zinc/54/18/71/431541871.db2.gz HWFQMJOZHOSZOS-UGSOOPFHSA-N 0 3 305.381 3.162 50 30 DGEAHN COc1ccccc1[C@H](CNc1ccc(C#N)cn1)N1CCCC1 ZINC000013016519 431544058 /nfs/dbraw/zinc/54/40/58/431544058.db2.gz IEICTUXNBPYSFY-KRWDZBQOSA-N 0 3 322.412 3.211 50 30 DGEAHN C=CCc1cc(OCC)cc(C[N@@H+]2CC[C@@]3(CCOC3)C2)c1[O-] ZINC000095964962 431929476 /nfs/dbraw/zinc/92/94/76/431929476.db2.gz MKTRYSUJDADGHP-LJQANCHMSA-N 0 3 317.429 3.132 50 30 DGEAHN C=CCc1cc(OCC)cc(C[N@H+]2CC[C@@]3(CCOC3)C2)c1[O-] ZINC000095964962 431929480 /nfs/dbraw/zinc/92/94/80/431929480.db2.gz MKTRYSUJDADGHP-LJQANCHMSA-N 0 3 317.429 3.132 50 30 DGEAHN C=C(C)COc1ccccc1NC(=O)NC[C@@H]1CCCN1CC ZINC000096133741 431939931 /nfs/dbraw/zinc/93/99/31/431939931.db2.gz CMVKMPUAOYDOFH-HNNXBMFYSA-N 0 3 317.433 3.247 50 30 DGEAHN C=CCOc1ccc(CNC2(CO)CCCC2)c(OCC=C)c1 ZINC000055359622 431980474 /nfs/dbraw/zinc/98/04/74/431980474.db2.gz VDVXGWTXXMFUGZ-UHFFFAOYSA-N 0 3 317.429 3.211 50 30 DGEAHN N#Cc1ccc(CN2CCC(Nc3cccc(CO)c3)CC2)cc1 ZINC000191946244 432315794 /nfs/dbraw/zinc/31/57/94/432315794.db2.gz SUUIXNDONVOLKN-UHFFFAOYSA-N 0 3 321.424 3.127 50 30 DGEAHN Cc1nccn1CCCN1CCC(C#N)(c2ccccc2)CC1 ZINC000244594215 432821960 /nfs/dbraw/zinc/82/19/60/432821960.db2.gz DIMITCFYUUSGIK-UHFFFAOYSA-N 0 3 308.429 3.139 50 30 DGEAHN N#Cc1ccccc1-c1ccc2c(c1)OC[C@@H](N1CCCC1)[C@@H]2O ZINC000426423740 433495626 /nfs/dbraw/zinc/49/56/26/433495626.db2.gz RMGZHNHGIYTFIX-UYAOXDASSA-N 0 3 320.392 3.115 50 30 DGEAHN C[C@H](CC#N)NC(=O)C1(N(C)C)CCC(c2ccccc2)CC1 ZINC000408517954 434585092 /nfs/dbraw/zinc/58/50/92/434585092.db2.gz QKKPJKTUEMUPFK-LSJNQWAISA-N 0 3 313.445 3.063 50 30 DGEAHN Cc1cc(C)n(C[C@H](C)N2CCC(C#N)(c3ccccc3)CC2)n1 ZINC001506409798 1186223827 /nfs/dbraw/zinc/22/38/27/1186223827.db2.gz TVLPAZJOYNABLX-SFHVURJKSA-N 0 3 322.456 3.446 50 30 DGEAHN N#CC(C(=O)CCCc1cccs1)C(=O)Nc1ccccc1 ZINC000103504260 432011380 /nfs/dbraw/zinc/01/13/80/432011380.db2.gz UEVBHWWKXVEHMN-HNNXBMFYSA-N 0 3 312.394 3.418 50 30 DGEAHN CC(C)(C)CCN1CCN(C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000056356228 184011635 /nfs/dbraw/zinc/01/16/35/184011635.db2.gz XIRBQRBGLUEBDQ-UHFFFAOYSA-N 0 3 314.433 3.144 50 30 DGEAHN COc1ccc(OC)c(CC(C#N)C(=O)Nc2ccc(C)cc2)c1 ZINC000057525248 184041346 /nfs/dbraw/zinc/04/13/46/184041346.db2.gz BFRXETCMBAQHFZ-OAHLLOKOSA-N 0 3 324.380 3.333 50 30 DGEAHN N#Cc1cc(CN(C[C@@H]2CCCO2)[C@H]2CCSC2)ccc1F ZINC000108363552 431136689 /nfs/dbraw/zinc/13/66/89/431136689.db2.gz SJKIBMATILFUHT-HOTGVXAUSA-N 0 3 320.433 3.184 50 30 DGEAHN N#CC(C(=O)Nc1cccc(Cl)c1)C(=O)c1cccs1 ZINC000001024271 431213199 /nfs/dbraw/zinc/21/31/99/431213199.db2.gz DEGCHZWRRPNPST-NSHDSACASA-N 0 3 304.758 3.363 50 30 DGEAHN Cc1ccc(N2C(=O)C(Oc3ccc(Cl)cc3)[C@H]2C=O)cc1 ZINC000004992340 431305650 /nfs/dbraw/zinc/30/56/50/431305650.db2.gz YEJXRUQXLKWNRU-HZPDHXFCSA-N 0 3 315.756 3.010 50 30 DGEAHN COCCCC/C(=N/OCCN)c1ccc(C(F)(F)F)cc1 ZINC000012466082 431511585 /nfs/dbraw/zinc/51/15/85/431511585.db2.gz CJOFXWAVKWHTFT-ZHZULCJRSA-N 0 3 318.339 3.202 50 30 fda DGEAHN C=CCNC(=O)CCN1Cc2ccccc2O[C@@H](CCCC)C1 ZINC000014889156 431597077 /nfs/dbraw/zinc/59/70/77/431597077.db2.gz GRGPARSGEAZDLL-KRWDZBQOSA-N 0 3 316.445 3.132 50 30 DGEAHN C[C@H]1CCc2c(C#N)c(NC(=O)CNC(C)(C)C)sc2C1 ZINC000016473687 431613229 /nfs/dbraw/zinc/61/32/29/431613229.db2.gz FGROSWPDJWXFFN-JTQLQIEISA-N 0 3 305.447 3.071 50 30 DGEAHN N#CC(C(=O)Nc1cccnc1)c1nc(-c2ccccc2)cs1 ZINC000089851281 431882446 /nfs/dbraw/zinc/88/24/46/431882446.db2.gz MEWJLLPACGHVCN-AWEZNQCLSA-N 0 3 320.377 3.451 50 30 DGEAHN C=CCN1CCC(NC(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000096182740 431941639 /nfs/dbraw/zinc/94/16/39/431941639.db2.gz BJFSMMQLOKYKAQ-UHFFFAOYSA-N 0 3 312.335 3.086 50 30 DGEAHN N#Cc1cccc(CN2CCC(OCc3cccnc3)CC2)c1 ZINC000216447207 432651569 /nfs/dbraw/zinc/65/15/69/432651569.db2.gz HWJJRWMONFDPDV-UHFFFAOYSA-N 0 3 307.397 3.134 50 30 DGEAHN CN(C(=O)c1cccc(-c2cccc(C#N)c2)c1)[C@H]1CCN(C)C1 ZINC000426739608 433578571 /nfs/dbraw/zinc/57/85/71/433578571.db2.gz DMWDALRVXJEPHS-IBGZPJMESA-N 0 3 319.408 3.001 50 30 DGEAHN CC[C@H]1CCCCN1CCNC(=O)Nc1ccc(CC#N)cc1 ZINC000071904958 523025900 /nfs/dbraw/zinc/02/59/00/523025900.db2.gz LPGRJAJXONEUQF-KRWDZBQOSA-N 0 3 314.433 3.139 50 30 DGEAHN N#CC(C(=O)C1=Cc2ccccc2OC1)c1nc2ccccc2[nH]1 ZINC000065518730 526490581 /nfs/dbraw/zinc/49/05/81/526490581.db2.gz MZQGPEWZJPSZEJ-AWEZNQCLSA-N 0 3 315.332 3.215 50 30 DGEAHN N#CC(C(=O)Nc1ccccn1)C(=O)c1cc2ccccc2s1 ZINC000103277211 432005334 /nfs/dbraw/zinc/00/53/34/432005334.db2.gz GSRQAMYAAMRZKP-GFCCVEGCSA-N 0 3 321.361 3.257 50 30 DGEAHN N#Cc1cc(CN(C[C@@H]2CCCO2)[C@@H]2CCSC2)ccc1F ZINC000089952657 185271585 /nfs/dbraw/zinc/27/15/85/185271585.db2.gz SJKIBMATILFUHT-CVEARBPZSA-N 0 3 320.433 3.184 50 30 DGEAHN N#Cc1cccnc1N[C@H]1CCCN(CCCc2ccccc2)C1 ZINC000072458190 191172343 /nfs/dbraw/zinc/17/23/43/191172343.db2.gz YUHFFLGSIXTBTO-IBGZPJMESA-N 0 3 320.440 3.462 50 30 DGEAHN C=CCNCc1cc(Br)c(OCC=C)c(OC)c1 ZINC000004840261 181160838 /nfs/dbraw/zinc/16/08/38/181160838.db2.gz XQVMOUPPTABFSV-UHFFFAOYSA-N 0 3 312.207 3.298 50 30 DGEAHN C=CCOc1c(Br)cc(CNC2CC2)cc1OC ZINC000006697823 181371590 /nfs/dbraw/zinc/37/15/90/181371590.db2.gz SRUANNCZZVFYKY-UHFFFAOYSA-N 0 3 312.207 3.275 50 30 DGEAHN N#Cc1ccnc(N2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2)C3)c1 ZINC000092065207 193151011 /nfs/dbraw/zinc/15/10/11/193151011.db2.gz DREGJQSGEJJJAF-RTBURBONSA-N 0 3 318.424 3.054 50 30 DGEAHN N#Cc1cccc(N2C[C@@H]3CC[C@H](C2)N(Cc2ccccc2)C3)n1 ZINC000095381322 193440003 /nfs/dbraw/zinc/44/00/03/193440003.db2.gz LDJBGGWSTGFNOO-IEBWSBKVSA-N 0 3 318.424 3.054 50 30 DGEAHN N#Cc1cccc(C(=O)Nc2cccc(CN3CCCC3)c2)c1 ZINC000040086937 183031903 /nfs/dbraw/zinc/03/19/03/183031903.db2.gz PQOQBTSASDSXRQ-UHFFFAOYSA-N 0 3 305.381 3.406 50 30 DGEAHN CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)Nc1ccccc1 ZINC000040554980 183101606 /nfs/dbraw/zinc/10/16/06/183101606.db2.gz FREYMPQDOPNHDX-UHFFFAOYSA-N 0 3 322.412 3.154 50 30 DGEAHN Cc1noc(C)c1CC(=O)C(C#N)c1nc2ccccc2s1 ZINC000041503162 183194707 /nfs/dbraw/zinc/19/47/07/183194707.db2.gz ZFUDVTMXAJXWGS-GFCCVEGCSA-N 0 3 311.366 3.320 50 30 DGEAHN C=CCc1cc(CN2CCN(c3ccncc3)CC2)ccc1OC ZINC000065373609 184330783 /nfs/dbraw/zinc/33/07/83/184330783.db2.gz NIXKZOCSKOXVIJ-UHFFFAOYSA-N 0 3 323.440 3.141 50 30 DGEAHN CC(C)c1cc(NCCN(C)C)n2c3ccccc3nc2c1C#N ZINC000000551384 276047784 /nfs/dbraw/zinc/04/77/84/276047784.db2.gz MMYPLMVLRKRNFO-UHFFFAOYSA-N 0 3 321.428 3.456 50 30 DGEAHN CC1(C)CC(=O)C2=C(C1)NC(=S)C(C#N)[C@H]2c1ccccc1 ZINC000100346720 278184447 /nfs/dbraw/zinc/18/44/47/278184447.db2.gz VHILVZXCKMZRHS-SWLSCSKDSA-N 0 3 310.422 3.484 50 30 DGEAHN C[C@@H]1C[C@@H](C(=O)C(C#N)c2nc3ccccc3s2)CCO1 ZINC000108167269 431127917 /nfs/dbraw/zinc/12/79/17/431127917.db2.gz UUYMCORNRFIJQZ-WOPDTQHZSA-N 0 3 300.383 3.288 50 30 DGEAHN OC1(CC#CCN2CCCC2)c2ccccc2-c2ccccc21 ZINC000002303376 431248582 /nfs/dbraw/zinc/24/85/82/431248582.db2.gz BPRZWPVISQFAJP-UHFFFAOYSA-N 0 3 303.405 3.392 50 30 DGEAHN C=CCOc1ccccc1CN1CCC[C@H](C(=O)OCC)C1 ZINC000002893868 431276471 /nfs/dbraw/zinc/27/64/71/431276471.db2.gz OHOMNOQXIKBNGR-INIZCTEOSA-N 0 3 303.402 3.027 50 30 DGEAHN N#Cc1ccc(CNC[C@H](O)c2ccccc2C(F)(F)F)cc1 ZINC000071832863 431294371 /nfs/dbraw/zinc/29/43/71/431294371.db2.gz BQGJVLDJRKYHJZ-INIZCTEOSA-N 0 3 320.314 3.400 50 30 DGEAHN C[C@@H](NCc1ccc(C#N)cc1)c1ccc(N2CCOCC2)cc1 ZINC000071831071 431294688 /nfs/dbraw/zinc/29/46/88/431294688.db2.gz XOACCHYSIPRFDQ-MRXNPFEDSA-N 0 3 321.424 3.246 50 30 DGEAHN C[C@@H]1CCc2c(C#N)c(NC(=O)CNC(C)(C)C)sc2C1 ZINC000016473685 431613543 /nfs/dbraw/zinc/61/35/43/431613543.db2.gz FGROSWPDJWXFFN-SNVBAGLBSA-N 0 3 305.447 3.071 50 30 DGEAHN CC(C)c1nc(C#N)c(NC[C@H](c2cccs2)N(C)C)o1 ZINC000027793394 431694175 /nfs/dbraw/zinc/69/41/75/431694175.db2.gz OLTYSIXCPUWEJB-GFCCVEGCSA-N 0 3 304.419 3.446 50 30 DGEAHN COc1ccc(OC)c(CC(C#N)C(=O)Nc2cccc(C)c2)c1 ZINC000098212453 431980414 /nfs/dbraw/zinc/98/04/14/431980414.db2.gz RTDMCZMPRWOFII-HNNXBMFYSA-N 0 3 324.380 3.333 50 30 DGEAHN CC[C@@H](CC#N)NC[C@H]1CCCCN(C(=O)OC(C)(C)C)C1 ZINC000583651177 435243779 /nfs/dbraw/zinc/24/37/79/435243779.db2.gz IRFSMJVMAYNHSB-CABCVRRESA-N 0 3 309.454 3.305 50 30 DGEAHN CC[C@H](CC#N)NC[C@H]1CCCCN(C(=O)OC(C)(C)C)C1 ZINC000583651183 435244039 /nfs/dbraw/zinc/24/40/39/435244039.db2.gz IRFSMJVMAYNHSB-HUUCEWRRSA-N 0 3 309.454 3.305 50 30 DGEAHN CC[C@@H](CC#N)NC[C@@H]1CCCCN(C(=O)OC(C)(C)C)C1 ZINC000583651182 435244478 /nfs/dbraw/zinc/24/44/78/435244478.db2.gz IRFSMJVMAYNHSB-GJZGRUSLSA-N 0 3 309.454 3.305 50 30 DGEAHN C=CCN(Cc1ccccc1C)C(=O)[C@H](N)C1CCCCC1 ZINC000055368936 518786273 /nfs/dbraw/zinc/78/62/73/518786273.db2.gz PVKPWUVNBJFRTQ-GOSISDBHSA-N 0 3 300.446 3.417 50 30 DGEAHN C=CCc1cccc(Cl)c1OCCCCN1CCN(C)CC1 ZINC000020653257 519142442 /nfs/dbraw/zinc/14/24/42/519142442.db2.gz MUDSLXWNGAQEOJ-UHFFFAOYSA-N 0 3 322.880 3.475 50 30 DGEAHN CC#CCN1CCC=C(CCNC(=O)c2ccccc2Cl)C1 ZINC000065404760 519341995 /nfs/dbraw/zinc/34/19/95/519341995.db2.gz YZQMQJQJUJWKEQ-UHFFFAOYSA-N 0 3 316.832 3.115 50 30 DGEAHN CN(C)[C@H](CNc1cccc([N+](=O)[O-])c1C#N)c1ccccc1 ZINC000083847793 545780280 /nfs/dbraw/zinc/78/02/80/545780280.db2.gz XVMGJVMFVGRKSF-QGZVFWFLSA-N 0 3 310.357 3.181 50 30 DGEAHN CC(C)Cc1ccc(-c2c(C#N)c(N)nc3c2CNCC3)s1 ZINC000072168447 191066624 /nfs/dbraw/zinc/06/66/24/191066624.db2.gz JSVDHUXLZFEZOM-UHFFFAOYSA-N 0 3 312.442 3.108 50 30 DGEAHN Cc1nn(C)c(C)c1[C@H]1CCCN1CCOc1cccc(C#N)c1 ZINC000072253582 191087336 /nfs/dbraw/zinc/08/73/36/191087336.db2.gz CIKYHMLYWZLCFF-GOSISDBHSA-N 0 3 324.428 3.125 50 30 DGEAHN CCN(CC)Cc1cccc(C(=O)Nc2ncc(C#N)s2)c1 ZINC000067954929 432047435 /nfs/dbraw/zinc/04/74/35/432047435.db2.gz RQCIKBGSOJLBEB-UHFFFAOYSA-N 0 3 314.414 3.109 50 30 DGEAHN Cc1ccc(C(=O)N=C(N)Nc2nc3ccccc3s2)cc1 ZINC000017029107 182068750 /nfs/dbraw/zinc/06/87/50/182068750.db2.gz KQKWTYPZAJBEON-UHFFFAOYSA-N 0 3 310.382 3.172 50 30 DGEAHN C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccccc1CN(C)C ZINC000024812572 182391246 /nfs/dbraw/zinc/39/12/46/182391246.db2.gz CEKMGCITFXZHEE-AWEZNQCLSA-N 0 3 323.396 3.026 50 30 DGEAHN C=CCC[C@@H](C)N1CCN(C(=O)Cc2ccccc2Cl)CC1 ZINC000095459867 335036558 /nfs/dbraw/zinc/03/65/58/335036558.db2.gz RBXWSOMQIXSWBT-OAHLLOKOSA-N 0 3 320.864 3.381 50 30 DGEAHN Cc1ncccc1CN[C@@H]1CCCN(c2ccc(C#N)cc2F)C1 ZINC000109351761 194259672 /nfs/dbraw/zinc/25/96/72/194259672.db2.gz MOCHXRMOHSIFNR-QGZVFWFLSA-N 0 3 324.403 3.159 50 30 DGEAHN COc1ccc(C(=O)C2CCN([C@H]3CC[C@H](C#N)C3)CC2)cc1 ZINC000225846246 256597674 /nfs/dbraw/zinc/59/76/74/256597674.db2.gz LNNLSNUONWFIIR-YOEHRIQHSA-N 0 3 312.413 3.282 50 30 DGEAHN C[C@@H](N[C@@H](C)c1ccc(-c2cccc(C#N)c2)cc1)C(=O)N(C)C ZINC000328587177 533501763 /nfs/dbraw/zinc/50/17/63/533501763.db2.gz CWELDEDXLIUPFA-LSDHHAIUSA-N 0 3 321.424 3.353 50 30 DGEAHN C(#Cc1ccc(C#CCN2CCCCC2)cc1)CN1CCCCC1 ZINC000001005084 431209111 /nfs/dbraw/zinc/20/91/11/431209111.db2.gz GLSXZQDZYLDRDI-UHFFFAOYSA-N 0 3 320.480 3.361 50 30 DGEAHN CCCN(CC#C[C@](O)(c1ccccc1)c1cccnc1)CCC ZINC000002270262 431247886 /nfs/dbraw/zinc/24/78/86/431247886.db2.gz KZOADQRVVFSXQY-NRFANRHFSA-N 0 3 322.452 3.443 50 30 DGEAHN C=C(C)CN1CCC(NC(=O)N(C)Cc2ccc(C)s2)CC1 ZINC000071879941 431306087 /nfs/dbraw/zinc/30/60/87/431306087.db2.gz WJXVYMMWSDIKON-UHFFFAOYSA-N 0 3 321.490 3.238 50 30 DGEAHN N#CCc1ccc(NC2CCN(Cc3ccncc3)CC2)cc1 ZINC000097139339 431962511 /nfs/dbraw/zinc/96/25/11/431962511.db2.gz ITNSWLNMJNGBBR-UHFFFAOYSA-N 0 3 306.413 3.224 50 30 DGEAHN CC1(C)CC(=O)C2=C(C1)NC(=S)C(C#N)[C@H]2c1ccccc1 ZINC000100346729 431981695 /nfs/dbraw/zinc/98/16/95/431981695.db2.gz VHILVZXCKMZRHS-IUODEOHRSA-N 0 3 310.422 3.484 50 30 DGEAHN CCOC(=O)N(C)C1CCN([C@@H](C)c2cccc(C#N)c2)CC1 ZINC000225457389 432691814 /nfs/dbraw/zinc/69/18/14/432691814.db2.gz GOUARIPQWNIDHF-AWEZNQCLSA-N 0 3 315.417 3.172 50 30 DGEAHN C[C@@H]1C[C@H]2CCCC[C@H]2N1CC(=O)N(C)C1(C#N)CCCCC1 ZINC000242273508 432818298 /nfs/dbraw/zinc/81/82/98/432818298.db2.gz YDFUSFAXXTWTHM-BRWVUGGUSA-N 0 3 317.477 3.324 50 30 DGEAHN Cc1oc(C(C)C)cc1C(=O)C(C#N)C(=O)Nc1ccccn1 ZINC000408516459 434585062 /nfs/dbraw/zinc/58/50/62/434585062.db2.gz IJVJXHGKBZXQSO-ZDUSSCGKSA-N 0 3 311.341 3.068 50 30 DGEAHN C=CCC(=O)NCC1CCN(Cc2ccc3occc3c2)CC1 ZINC000067654789 518686844 /nfs/dbraw/zinc/68/68/44/518686844.db2.gz MKAHLQAIQBMGEU-UHFFFAOYSA-N 0 3 312.413 3.337 50 30 DGEAHN C=CCCC(=O)N[C@H]1CCCN(CCCc2ccccc2)C1 ZINC000012573715 518697030 /nfs/dbraw/zinc/69/70/30/518697030.db2.gz UFBMQGOQJRQUTO-SFHVURJKSA-N 0 3 300.446 3.166 50 30 DGEAHN C=CCC[C@H](CN(C)Cc1cccnc1)Oc1ccc(C#N)nc1 ZINC000067688645 518721572 /nfs/dbraw/zinc/72/15/72/518721572.db2.gz XGSVXCBHXORPED-LJQANCHMSA-N 0 3 322.412 3.194 50 30 DGEAHN C=CCN1CCC(NC(=O)N(C)[C@@H](C)c2ccccc2F)CC1 ZINC000072270225 518859912 /nfs/dbraw/zinc/85/99/12/518859912.db2.gz NLUVWPRICOFVIG-AWEZNQCLSA-N 0 3 319.424 3.179 50 30 DGEAHN C=CCc1cc(C)c(OCCCCN2CCN(C)CC2)c(C)c1 ZINC000020639776 519129541 /nfs/dbraw/zinc/12/95/41/519129541.db2.gz RRSNHTPVUJMQBG-UHFFFAOYSA-N 0 3 316.489 3.438 50 30 DGEAHN CCOC(=O)[C@H]1CCCN(CCC(=O)Nc2cccc(C)c2)C1 ZINC000082138146 521298955 /nfs/dbraw/zinc/29/89/55/521298955.db2.gz NSJXBABFOYQLBM-HNNXBMFYSA-N 0 3 318.417 3.248 50 30 DGEAHN C=CCC[C@H](C)N(CC)CC(=O)Nc1ccc(NC(C)=O)cc1 ZINC000091508078 545836810 /nfs/dbraw/zinc/83/68/10/545836810.db2.gz VDRFELKKSCHGSL-AWEZNQCLSA-N 0 3 317.433 3.260 50 30 DGEAHN C=CCC1(CC=C)CCCN1Cc1nc(-c2cnccn2)no1 ZINC000012716553 657573056 /nfs/dbraw/zinc/57/30/56/657573056.db2.gz BYIJCALUEUPVKK-UHFFFAOYSA-N 0 3 311.389 3.013 50 30 DGEAHN CCn1cc(CN2CCCN(c3ccccc3C)CC2)cc1C#N ZINC000072152168 191058311 /nfs/dbraw/zinc/05/83/11/191058311.db2.gz HLGMUGJFYKAIHO-UHFFFAOYSA-N 0 3 322.456 3.400 50 30 DGEAHN N#Cc1cccc(NC(=O)C(C#N)c2nc3ccccc3s2)c1 ZINC000058326708 184105869 /nfs/dbraw/zinc/10/58/69/184105869.db2.gz AJSPXLNDXVTWFY-ZDUSSCGKSA-N 0 3 318.361 3.414 50 30 DGEAHN CC[C@H](CC#N)N[C@@H]1CC[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C1 ZINC000400978790 400289942 /nfs/dbraw/zinc/28/99/42/400289942.db2.gz UBXHFGUEEUGSNN-ZJIFWQFVSA-N 0 3 321.465 3.304 50 30 DGEAHN COc1ccc(NC(=O)C(C#N)C(=O)c2cscc2C)cc1 ZINC000175114327 400865517 /nfs/dbraw/zinc/86/55/17/400865517.db2.gz BCVYWQKCWPGDSA-CYBMUJFWSA-N 0 3 314.366 3.026 50 30 DGEAHN CCN(CC)CC#C[C@@](O)(c1ccccc1)c1cccc(F)c1 ZINC000002270514 431248100 /nfs/dbraw/zinc/24/81/00/431248100.db2.gz AMRGNGVPYMRCEU-HXUWFJFHSA-N 0 3 311.400 3.407 50 30 DGEAHN N#Cc1ccc(CNC[C@@H](O)c2ccccc2C(F)(F)F)cc1 ZINC000071832862 431296504 /nfs/dbraw/zinc/29/65/04/431296504.db2.gz BQGJVLDJRKYHJZ-MRXNPFEDSA-N 0 3 320.314 3.400 50 30 DGEAHN N#Cc1ccc(-c2ccccn2)nc1SCCN1CCCC1 ZINC000008783392 431415333 /nfs/dbraw/zinc/41/53/33/431415333.db2.gz BYJFWQJIAPDFJB-UHFFFAOYSA-N 0 3 310.426 3.203 50 30 DGEAHN C[C@@H](N[C@@H]1CCc2ccccc21)C(=O)Nc1ccccc1C#N ZINC000012797154 431528889 /nfs/dbraw/zinc/52/88/89/431528889.db2.gz GBSSVCRAIKIJOR-FZKQIMNGSA-N 0 3 305.381 3.162 50 30 DGEAHN N#CC(C(=O)CCCc1ccccn1)c1nc2ccccc2[nH]1 ZINC000089866465 431882874 /nfs/dbraw/zinc/88/28/74/431882874.db2.gz CDSKGAKABWZWSL-AWEZNQCLSA-N 0 3 304.353 3.157 50 30 DGEAHN N#Cc1cccnc1N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2 ZINC000091656815 431905234 /nfs/dbraw/zinc/90/52/34/431905234.db2.gz GTXWHZBBXXBGPY-IEBWSBKVSA-N 0 3 318.424 3.054 50 30 DGEAHN C=CCN1CC[C@H](CNC(=O)CC23CC4CC(CC(C4)C2)C3)C1 ZINC000055099101 431976232 /nfs/dbraw/zinc/97/62/32/431976232.db2.gz DFSHWFWZSPTAQY-HWWITLHISA-N 0 3 316.489 3.217 50 30 DGEAHN COc1ccc2[nH]c(CCN(C)Cc3cccc(C#N)c3)nc2c1 ZINC000215816504 432645574 /nfs/dbraw/zinc/64/55/74/432645574.db2.gz ACOVOUVYJOOMBM-UHFFFAOYSA-N 0 3 320.396 3.118 50 30 DGEAHN C=CCCC(=O)N(Cc1ccccc1F)C1CCN(C)CC1 ZINC000068113697 518691550 /nfs/dbraw/zinc/69/15/50/518691550.db2.gz BMEZPHWYFWVRQZ-UHFFFAOYSA-N 0 3 304.409 3.215 50 30 DGEAHN C=CCN(Cc1cccc(OC)c1)C(=O)[C@H]1CCCCCN1C ZINC000055359300 518784975 /nfs/dbraw/zinc/78/49/75/518784975.db2.gz SEYCZHZPTXOQIL-GOSISDBHSA-N 0 3 316.445 3.084 50 30 DGEAHN C=CCc1cc(Cl)ccc1OCCCN1CCN(CC)CC1 ZINC000020390150 519132038 /nfs/dbraw/zinc/13/20/38/519132038.db2.gz ICSSTEDNZXNWPN-UHFFFAOYSA-N 0 3 322.880 3.475 50 30 DGEAHN C=CCOC[C@H](O)CN(CCC(C)C)Cc1ccccc1OC ZINC000036096224 119366819 /nfs/dbraw/zinc/36/68/19/119366819.db2.gz ALBJHVKFJJPSLA-GOSISDBHSA-N 0 3 321.461 3.107 50 30 DGEAHN N#Cc1c(N)nc(C2CC2)cc1-c1cccn1-c1ccncc1 ZINC000067435275 432030881 /nfs/dbraw/zinc/03/08/81/432030881.db2.gz OYFJMKYGDHKZAS-UHFFFAOYSA-N 0 3 301.353 3.266 50 30 DGEAHN COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1 ZINC000003872605 181050687 /nfs/dbraw/zinc/05/06/87/181050687.db2.gz CJOFXWAVKWHTFT-XSFVSMFZSA-N 0 3 318.339 3.202 50 30 fda DGEAHN Cc1cccc(NC[C@H]2CCN(Cc3cccc(C#N)c3)C2)n1 ZINC000237749051 202346581 /nfs/dbraw/zinc/34/65/81/202346581.db2.gz ISORVXAKJQYEBL-GOSISDBHSA-N 0 3 306.413 3.196 50 30 DGEAHN CN(C)CCNc1nc(-c2ccccc2)c2c(c1C#N)CCCC2 ZINC000006760069 181384331 /nfs/dbraw/zinc/38/43/31/181384331.db2.gz ALRCOKZMWNPEMX-UHFFFAOYSA-N 0 3 320.440 3.473 50 30 DGEAHN Cc1ccccc1[C@@](C#N)(CCCN1CCN(C)CC1)C(C)C ZINC000022862081 182337764 /nfs/dbraw/zinc/33/77/64/182337764.db2.gz WBZFOKDFGOKDEL-HXUWFJFHSA-N 0 3 313.489 3.440 50 30 DGEAHN N#Cc1ccc(N[C@@H]2CCN(Cc3ccccc3)C2)c([N+](=O)[O-])c1 ZINC000023075029 182346325 /nfs/dbraw/zinc/34/63/25/182346325.db2.gz SONUUTWJYAOJOR-MRXNPFEDSA-N 0 3 322.368 3.153 50 30 DGEAHN CN(Cc1cn2ccccc2c1C#N)C1Cc2ccccc2C1 ZINC000058355059 184107664 /nfs/dbraw/zinc/10/76/64/184107664.db2.gz ILWZVNXSNLXULV-UHFFFAOYSA-N 0 3 301.393 3.410 50 30 DGEAHN C=CCn1cc(C(=O)NC[C@H]2CCCN2CC)c2ccccc21 ZINC000065538660 184363084 /nfs/dbraw/zinc/36/30/84/184363084.db2.gz KSPLPFIFHSWSPJ-OAHLLOKOSA-N 0 3 311.429 3.041 50 30 DGEAHN CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NCc2ccc(C#N)o2)C1 ZINC000131368771 400549799 /nfs/dbraw/zinc/54/97/99/400549799.db2.gz ZSJPYICUGGCOQJ-STQMWFEESA-N 0 3 319.405 3.077 50 30 DGEAHN OC[C@H]1CCCC[C@@H]1NCC#Cc1ccc(C(F)(F)F)cc1 ZINC000095941248 275049896 /nfs/dbraw/zinc/04/98/96/275049896.db2.gz ZQPOFNFRYLCGAM-ZBFHGGJFSA-N 0 3 311.347 3.198 50 30 DGEAHN CC(C)(C)[C@@H](NCC(=O)NC1(C#N)CCCC1)c1cccs1 ZINC000054417309 277227007 /nfs/dbraw/zinc/22/70/07/277227007.db2.gz HTRAUTKUERGNGZ-HNNXBMFYSA-N 0 3 319.474 3.377 50 30 DGEAHN COC(=O)c1cnc(C(C#N)c2ccccn2)c2ccccc12 ZINC000001388456 431222031 /nfs/dbraw/zinc/22/20/31/431222031.db2.gz VKAJXRRNMQBEFH-CQSZACIVSA-N 0 3 303.321 3.072 50 30 DGEAHN CCN(CC)CC#C[C@](O)(c1ccccc1)c1cccc(F)c1 ZINC000002270515 431247977 /nfs/dbraw/zinc/24/79/77/431247977.db2.gz AMRGNGVPYMRCEU-FQEVSTJZSA-N 0 3 311.400 3.407 50 30 DGEAHN CCc1ccc(OCC(=O)C(C#N)c2nc3ccccc3[nH]2)cc1 ZINC000003263830 431289237 /nfs/dbraw/zinc/28/92/37/431289237.db2.gz PJBWJSSFJVHFCU-OAHLLOKOSA-N 0 3 319.364 3.381 50 30 DGEAHN COC(=O)C([C@H](c1cc2ccccc2[nH]1)c1ccccc1)[N+](=O)[O-] ZINC000002854314 431271782 /nfs/dbraw/zinc/27/17/82/431271782.db2.gz XHMIIVKCSKHNFX-IRXDYDNUSA-N 0 3 324.336 3.118 50 30 DGEAHN Cc1nc(C#N)c(NC[C@@H](c2ccccc2)N2CCCCC2)o1 ZINC000028251160 431703364 /nfs/dbraw/zinc/70/33/64/431703364.db2.gz MPLDIBRDJSHTCI-KRWDZBQOSA-N 0 3 310.401 3.494 50 30 DGEAHN N#Cc1cccc(C(=O)N[C@@H](CN2CCCC2)c2ccccc2)c1 ZINC000029177796 431716467 /nfs/dbraw/zinc/71/64/67/431716467.db2.gz QCEOGFNPGNFXIM-IBGZPJMESA-N 0 3 319.408 3.125 50 30 DGEAHN N#Cc1ccc(CNCc2ccc(N3CCCCC3)nc2)cc1 ZINC000048714519 431931378 /nfs/dbraw/zinc/93/13/78/431931378.db2.gz XSFIIBPZGRHHPR-UHFFFAOYSA-N 0 3 306.413 3.233 50 30 DGEAHN N#CC(C(=O)C=Cc1cnn(-c2ccccc2)c1)c1ccccn1 ZINC000049456700 431939911 /nfs/dbraw/zinc/93/99/11/431939911.db2.gz YVXXMLBJNMSVJV-OAGJVSPASA-N 0 3 314.348 3.157 50 30 DGEAHN C[C@@H](NCc1cccc(Cn2cncn2)c1)c1cccc(C#N)c1 ZINC000097034426 431956639 /nfs/dbraw/zinc/95/66/39/431956639.db2.gz KDSYCSRKWDFAIP-OAHLLOKOSA-N 0 3 317.396 3.049 50 30 DGEAHN C=CCOc1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](O)C3)cc1CC=C ZINC000102876613 431999432 /nfs/dbraw/zinc/99/94/32/431999432.db2.gz FYJZUEJEBCQFNY-BWTSREIZSA-N 0 3 313.441 3.468 50 30 DGEAHN COc1ccc(C(=O)C2CCN([C@@H]3CC[C@@H](C#N)C3)CC2)cc1 ZINC000225846262 432700977 /nfs/dbraw/zinc/70/09/77/432700977.db2.gz LNNLSNUONWFIIR-RHSMWYFYSA-N 0 3 312.413 3.282 50 30 DGEAHN C[C@@H](N[C@@H]1CCCN(CC(C)(C)C)C1=O)c1ccc(C#N)cc1 ZINC000330440775 432910406 /nfs/dbraw/zinc/91/04/06/432910406.db2.gz PYMGMKPJOKZKDN-RHSMWYFYSA-N 0 3 313.445 3.246 50 30 DGEAHN C#CCCOc1ccc(CN2CCC(c3ccnn3C)CC2)cc1 ZINC000092810456 518251499 /nfs/dbraw/zinc/25/14/99/518251499.db2.gz XMMKDNRZIUFFPP-UHFFFAOYSA-N 0 3 323.440 3.202 50 30 DGEAHN CN(C)CCNC(=O)Nc1ccc(Oc2ccccc2C#N)cc1 ZINC000097051467 185403767 /nfs/dbraw/zinc/40/37/67/185403767.db2.gz HMSRKKMGZNSREO-UHFFFAOYSA-N 0 3 324.384 3.034 50 30 DGEAHN Cc1cccc(NC(=O)C(C#N)C(=O)CCc2ccsc2)c1 ZINC000103504105 432010662 /nfs/dbraw/zinc/01/06/62/432010662.db2.gz YTUZOOFLXAWBFD-HNNXBMFYSA-N 0 3 312.394 3.337 50 30 DGEAHN CC[C@H](CC#N)N[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@@H]1C ZINC000496080866 246351196 /nfs/dbraw/zinc/35/11/96/246351196.db2.gz JOCWBQVTOLZYNH-ZNMIVQPWSA-N 0 3 309.454 3.304 50 30 DGEAHN N#Cc1c(F)cccc1N1CCN(CCCc2ccccc2)CC1 ZINC000029859112 134675032 /nfs/dbraw/zinc/67/50/32/134675032.db2.gz TZIGPBMRBSIEGW-UHFFFAOYSA-N 0 3 323.415 3.452 50 30 DGEAHN Cc1cc(C(=O)C(C#N)c2nc3ccccc3s2)cc(=O)[nH]1 ZINC000170593195 228268183 /nfs/dbraw/zinc/26/81/83/228268183.db2.gz RQMRZLXMJWTCTE-NSHDSACASA-N 0 3 309.350 3.195 50 30 DGEAHN N#Cc1cccc(CNC[C@@H](O)c2ccccc2C(F)(F)F)c1 ZINC000071832864 431295437 /nfs/dbraw/zinc/29/54/37/431295437.db2.gz PEFLNOWRBSLYQL-MRXNPFEDSA-N 0 3 320.314 3.400 50 30 DGEAHN Cc1nn(C)c(C)c1[C@H]1CCCN1CCOc1ccc(C#N)cc1 ZINC000071876635 431304922 /nfs/dbraw/zinc/30/49/22/431304922.db2.gz QEJVQSJKDGZVJQ-GOSISDBHSA-N 0 3 324.428 3.125 50 30 DGEAHN C=C(C)CN1CCC(NC(=O)N[C@H](C)c2ccccc2)CC1 ZINC000071879652 431305824 /nfs/dbraw/zinc/30/58/24/431305824.db2.gz VTCHKNSAAVUVJX-OAHLLOKOSA-N 0 3 301.434 3.087 50 30 DGEAHN CCC(C)(C)NCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000012792531 431528675 /nfs/dbraw/zinc/52/86/75/431528675.db2.gz ROQBKAWBSCFLJT-NSHDSACASA-N 0 3 319.474 3.461 50 30 DGEAHN C[C@H](N[C@H]1CCc2ccccc21)C(=O)Nc1ccccc1C#N ZINC000012797165 431528910 /nfs/dbraw/zinc/52/89/10/431528910.db2.gz GBSSVCRAIKIJOR-UGSOOPFHSA-N 0 3 305.381 3.162 50 30 DGEAHN Cc1ccccc1[C@](C#N)(CCCN1CCN(C)CC1)C(C)C ZINC000022575391 431635647 /nfs/dbraw/zinc/63/56/47/431635647.db2.gz WBZFOKDFGOKDEL-FQEVSTJZSA-N 0 3 313.489 3.440 50 30 DGEAHN CC[C@H](CO)N(Cc1ccc(F)cc1)Cc1ccc(C#N)cc1 ZINC000055271319 431979112 /nfs/dbraw/zinc/97/91/12/431979112.db2.gz BOWBLDSQDMJOSQ-LJQANCHMSA-N 0 3 312.388 3.470 50 30 DGEAHN Cc1cc([C@H]2CCCN2CCCOc2ccc(C#N)cc2)on1 ZINC000052010716 431954033 /nfs/dbraw/zinc/95/40/33/431954033.db2.gz QKVBIBSKUKHVTG-QGZVFWFLSA-N 0 3 311.385 3.461 50 30 DGEAHN COc1cccc(CN2CCC(Nc3ncccc3C#N)CC2)c1 ZINC000052486538 431956181 /nfs/dbraw/zinc/95/61/81/431956181.db2.gz MRTWTTVGFXKCTF-UHFFFAOYSA-N 0 3 322.412 3.038 50 30 DGEAHN CC(C)(C)[C@H](NCC(=O)N[C@](C)(C#N)C1CC1)c1ccccc1 ZINC000053617993 431964970 /nfs/dbraw/zinc/96/49/70/431964970.db2.gz WFKUUUXQBFTMNH-IEBWSBKVSA-N 0 3 313.445 3.172 50 30 DGEAHN CN(C(=O)C(C#N)C(=O)CCc1ccsc1)C1CCCCC1 ZINC000101093432 431983679 /nfs/dbraw/zinc/98/36/79/431983679.db2.gz VGYTVTFRKWTFEI-OAHLLOKOSA-N 0 3 318.442 3.181 50 30 DGEAHN CCN(Cc1ccccc1)c1ccc(C=NN2CCOCC2)cc1 ZINC000254394563 432401578 /nfs/dbraw/zinc/40/15/78/432401578.db2.gz BSYMLBAUOYPUHG-UHFFFAOYSA-N 0 3 323.440 3.379 50 30 DGEAHN C[C@@H]1C[C@@H]2CCCC[C@H]2N1CC(=O)N(C)C1(C#N)CCCCC1 ZINC000242273509 432818041 /nfs/dbraw/zinc/81/80/41/432818041.db2.gz YDFUSFAXXTWTHM-IXDOHACOSA-N 0 3 317.477 3.324 50 30 DGEAHN CC(C)(C)[C@@H](NCC(=O)N[C@@](C)(C#N)C1CC1)c1cccs1 ZINC000052838485 500598511 /nfs/dbraw/zinc/59/85/11/500598511.db2.gz HYCVJAXOYLFPFA-RDJZCZTQSA-N 0 3 319.474 3.233 50 30 DGEAHN C=C(C)COc1ccc(C(=O)N(C)C[C@@H]2CCCCN2C)cc1 ZINC000055393473 518613677 /nfs/dbraw/zinc/61/36/77/518613677.db2.gz PZYNYXXIDKEJFR-KRWDZBQOSA-N 0 3 316.445 3.198 50 30 DGEAHN CCOC(=O)[C@@H]1CCCN(CCC(=O)Nc2cccc(C)c2)C1 ZINC000082138145 521112911 /nfs/dbraw/zinc/11/29/11/521112911.db2.gz NSJXBABFOYQLBM-OAHLLOKOSA-N 0 3 318.417 3.248 50 30 DGEAHN