smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN(/C=C/CN(CC=C)CC=C)CC=C ZINC000004801802 342752308 /nfs/dbraw/zinc/75/23/08/342752308.db2.gz HDBQBOOGLFIDHO-NTEUORMPSA-N 0 3 232.371 2.848 40 30 BFEBHN CCN(Cc1ccccc1)[C@H]1CCC/C1=N/O ZINC000100977230 344417988 /nfs/dbraw/zinc/41/79/88/344417988.db2.gz OKFQZDBHSKZRMH-RHIYTYFCSA-N 0 3 232.327 2.891 40 30 BFEBHN C=CCN(CC=C)CCCN(CC=C)CC=C ZINC000002563347 166334064 /nfs/dbraw/zinc/33/40/64/166334064.db2.gz KKAIREMKWOORCU-UHFFFAOYSA-N 0 3 234.387 2.725 40 30 BFEBHN O=C1C=CC2=C3CC[C@H]4CCC[C@H]4N3CCC2=C1 ZINC000103283836 358038886 /nfs/dbraw/zinc/03/88/86/358038886.db2.gz AFZUMYMXNCDSQR-IAQYHMDHSA-N 0 3 241.334 2.974 40 30 in-man BFEBHN C[C@H](CN(C)C)C(=O)/C=C\c1ccc(F)cc1 ZINC000017174670 384481577 /nfs/dbraw/zinc/48/15/77/384481577.db2.gz DDVWHTGQDYPNQO-DHHDDZJSSA-N 0 3 235.302 2.606 40 30 BFEBHN C=CCNCc1cc(OC)ccc1OC(C)C ZINC000095094941 384963260 /nfs/dbraw/zinc/96/32/60/384963260.db2.gz MSNIKJAWSGVGSK-UHFFFAOYSA-N 0 3 235.327 2.758 40 30 BFEBHN C=CCNCc1cccc(C(F)(F)F)c1 ZINC000019875728 385513833 /nfs/dbraw/zinc/51/38/33/385513833.db2.gz DIIKPHVCAARSQW-UHFFFAOYSA-N 0 3 215.218 2.981 40 30 BFEBHN CC(C)CC(=O)N1c2ccccc2C=CC1C#N ZINC000004962805 132317108 /nfs/dbraw/zinc/31/71/08/132317108.db2.gz DDYOVAOSGFEDIV-ZDUSSCGKSA-N 0 3 240.306 2.985 40 30 BFEBHN CC[C@@H]1CSC(NCc2ccccc2)=N1 ZINC000005468243 171114336 /nfs/dbraw/zinc/11/43/36/171114336.db2.gz UZCXNNALJXBHPI-LLVKDONJSA-N 0 3 220.341 2.658 40 30 BFEBHN CCC1S/C(=N\c2cccc(C)c2C)NC1=O ZINC000006870816 171153464 /nfs/dbraw/zinc/15/34/64/171153464.db2.gz VVNZJPUCSXBNNO-NSHDSACASA-N 0 3 248.351 2.933 40 30 BFEBHN C=C[C@@H](N)c1ccccc1C(F)(F)F ZINC000095643313 519296728 /nfs/dbraw/zinc/29/67/28/519296728.db2.gz LRRHLLIATWWVCM-SECBINFHSA-N 0 3 201.191 2.891 40 30 BFEBHN CCCCCCCNCc1c(C)nn(C)c1F ZINC000256053334 520056022 /nfs/dbraw/zinc/05/60/22/520056022.db2.gz RANXLUWPDHDQSE-UHFFFAOYSA-N 0 3 241.354 2.928 40 30 BFEBHN C(#Cc1ccccc1)CNCc1ccccc1 ZINC000016480046 136219681 /nfs/dbraw/zinc/21/96/81/136219681.db2.gz DULZMLWKBJSDRJ-UHFFFAOYSA-N 0 3 221.303 2.828 40 30 BFEBHN CCCC/C=C1\CC[C@@H](CN(C)C)C1=O ZINC000001618763 342705953 /nfs/dbraw/zinc/70/59/53/342705953.db2.gz DGFOGZAJBWCFAR-VNKGSWCUSA-N 0 3 209.333 2.644 40 30 BFEBHN Cc1cccc(/C=C\C(=O)[C@H](C)CN(C)C)c1 ZINC000017175550 187251687 /nfs/dbraw/zinc/25/16/87/187251687.db2.gz HWQBZSPRWAFEEK-LJTDUEICSA-N 0 3 231.339 2.775 40 30 BFEBHN Cc1cccc(/C=C/C(=O)[C@H](C)CN(C)C)c1 ZINC000001611372 179002983 /nfs/dbraw/zinc/00/29/83/179002983.db2.gz HWQBZSPRWAFEEK-MMQHEFTJSA-N 0 3 231.339 2.775 40 30 BFEBHN CC(C)CC(=O)N1c2ccccc2C=CC1C#N ZINC000001718729 132314567 /nfs/dbraw/zinc/31/45/67/132314567.db2.gz DDYOVAOSGFEDIV-CYBMUJFWSA-N 0 3 240.306 2.985 40 30 BFEBHN CC1CCN([C@H]2c3ccccc3C/C2=N/O)CC1 ZINC000100964849 168185366 /nfs/dbraw/zinc/18/53/66/168185366.db2.gz WSZPODVTGNWCPO-RIBQPWQFSA-N 0 3 244.338 2.846 40 30 BFEBHN CCN1CCC[C@@](C#N)(c2ccccc2)CC1 ZINC000001593295 342704916 /nfs/dbraw/zinc/70/49/16/342704916.db2.gz VGTIIMMLFBZHTQ-OAHLLOKOSA-N 0 3 228.339 2.954 40 30 BFEBHN C=CC[NH2+]Cc1c([O-])ccc2ccccc21 ZINC000019875782 187317537 /nfs/dbraw/zinc/31/75/37/187317537.db2.gz UUIZZAFYRQTSEG-UHFFFAOYSA-N 0 3 213.280 2.821 40 30 BFEBHN C=CCN1CC[C@@H]2[C@@H]1CCN2Cc1ccsc1 ZINC000096055798 166358484 /nfs/dbraw/zinc/35/84/84/166358484.db2.gz AZBWRTKPQCIUEO-UONOGXRCSA-N 0 3 248.395 2.583 40 30 BFEBHN C[C@H](N)C(=O)Nc1cccc2ccccc21 ZINC000034827517 343278706 /nfs/dbraw/zinc/27/87/06/343278706.db2.gz QFQHMFXHIHLARW-VIFPVBQESA-N 0 3 214.268 2.775 40 30 BFEBHN C=C[C@H](N)c1cccc(C(F)(F)F)c1 ZINC000083945025 188270138 /nfs/dbraw/zinc/27/01/38/188270138.db2.gz ABWUJOISVMJGJB-VIFPVBQESA-N 0 3 201.191 2.891 40 30 BFEBHN Cc1ccc(O)c([C@H]2C[C@@H](C#N)CCN2C)c1 ZINC000005567061 384121929 /nfs/dbraw/zinc/12/19/29/384121929.db2.gz YEGJVIHJYPGMMW-WCQYABFASA-N 0 3 230.311 2.607 40 30 BFEBHN Cc1ccc([O-])c([C@H]2C[C@@H](C#N)CC[N@H+]2C)c1 ZINC000005567061 384121935 /nfs/dbraw/zinc/12/19/35/384121935.db2.gz YEGJVIHJYPGMMW-WCQYABFASA-N 0 3 230.311 2.607 40 30 BFEBHN Cc1ccc([O-])c([C@H]2C[C@@H](C#N)CC[N@@H+]2C)c1 ZINC000005567061 384121942 /nfs/dbraw/zinc/12/19/42/384121942.db2.gz YEGJVIHJYPGMMW-WCQYABFASA-N 0 3 230.311 2.607 40 30 BFEBHN C=CCNCc1cc(OC)ccc1OCCC ZINC000095094942 384962351 /nfs/dbraw/zinc/96/23/51/384962351.db2.gz SUFGHNYMOHYHJU-UHFFFAOYSA-N 0 3 235.327 2.760 40 30 BFEBHN CCC1S/C(=N\c2ccc(C)c(C)c2)NC1=O ZINC000006870806 171153524 /nfs/dbraw/zinc/15/35/24/171153524.db2.gz QOAWFXHUXAWIKK-NSHDSACASA-N 0 3 248.351 2.933 40 30 BFEBHN CC[C@H]1CSC(NCc2ccccc2)=N1 ZINC000005469076 171674541 /nfs/dbraw/zinc/67/45/41/171674541.db2.gz UZCXNNALJXBHPI-NSHDSACASA-N 0 3 220.341 2.658 40 30 BFEBHN C[C@H](CN(C)C)C(=O)/C=C/c1ccc(F)cc1 ZINC000001607760 176648947 /nfs/dbraw/zinc/64/89/47/176648947.db2.gz DDVWHTGQDYPNQO-OALRPVAKSA-N 0 3 235.302 2.606 40 30 BFEBHN C=C[C@H](N)c1cccc(Br)c1 ZINC000083945130 519299882 /nfs/dbraw/zinc/29/98/82/519299882.db2.gz WKJYNZMOMAKRRL-VIFPVBQESA-N 0 3 212.090 2.635 40 30 BFEBHN C=C[C@H](N)c1ccccc1Br ZINC000083946522 519300012 /nfs/dbraw/zinc/30/00/12/519300012.db2.gz VKSFFOVXSJVUBT-VIFPVBQESA-N 0 3 212.090 2.635 40 30 BFEBHN CCCCCCCNCc1ccnn1CC ZINC000256050898 520057628 /nfs/dbraw/zinc/05/76/28/520057628.db2.gz GXQQOFXYTOKWHL-UHFFFAOYSA-N 0 3 223.364 2.963 40 30 BFEBHN CN(Cc1ccccc1)[C@@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 ZINC000016188629 136219565 /nfs/dbraw/zinc/21/95/65/136219565.db2.gz YNZIHLDKDXMMJM-KQJDQDCQSA-N 0 3 244.338 2.747 40 30 BFEBHN Cc1ccc(/C=C\C(=O)[C@@H](C)CN(C)C)cc1 ZINC000017142739 178358274 /nfs/dbraw/zinc/35/82/74/178358274.db2.gz VLLQNQJORILGPQ-XPSMFNQNSA-N 0 3 231.339 2.775 40 30 BFEBHN C[C@@H](CN(C)C)C(=O)/C=C/c1ccc(F)cc1 ZINC000001607758 342705729 /nfs/dbraw/zinc/70/57/29/342705729.db2.gz DDVWHTGQDYPNQO-LAHYYIKRSA-N 0 3 235.302 2.606 40 30 BFEBHN CCC1S/C(=N\c2cc(C)ccc2C)NC1=O ZINC000006870743 342785466 /nfs/dbraw/zinc/78/54/66/342785466.db2.gz VFHPBQQNHUDGRS-LLVKDONJSA-N 0 3 248.351 2.933 40 30 BFEBHN CCC1S/C(=N\c2cccc(C)c2C)NC1=O ZINC000006870758 342785475 /nfs/dbraw/zinc/78/54/75/342785475.db2.gz VVNZJPUCSXBNNO-LLVKDONJSA-N 0 3 248.351 2.933 40 30 BFEBHN CC(/C=N/n1c(C)nnc1C)=C\c1ccccc1 ZINC000003141298 188275480 /nfs/dbraw/zinc/27/54/80/188275480.db2.gz CBBYAPSSTJJZJA-VMPIADEKSA-N 0 3 240.310 2.832 40 30 BFEBHN C[C@@H]1CCCCN1Cc1ccc(C#N)cc1 ZINC000008730521 176074316 /nfs/dbraw/zinc/07/43/16/176074316.db2.gz OHJGSWZOTIBNTE-GFCCVEGCSA-N 0 3 214.312 2.933 40 30 BFEBHN CCN1CCC[C@](C#N)(c2ccccc2)CC1 ZINC000005698956 342768566 /nfs/dbraw/zinc/76/85/66/342768566.db2.gz VGTIIMMLFBZHTQ-HNNXBMFYSA-N 0 3 228.339 2.954 40 30 BFEBHN O=CC[C@H]1CCCCN1Cc1ccccc1 ZINC000034217392 344078595 /nfs/dbraw/zinc/07/85/95/344078595.db2.gz GFLCFWIJWNDRSA-CQSZACIVSA-N 0 3 217.312 2.630 40 30 BFEBHN O/N=C1/Cc2ccccc2[C@@H]1N1CCCCCC1 ZINC000005903723 384137011 /nfs/dbraw/zinc/13/70/11/384137011.db2.gz AGRSZECUOPIZDS-RIBQPWQFSA-N 0 3 244.338 2.990 40 30 BFEBHN C=C[C@@H](N)c1cccc(C(F)(F)F)c1 ZINC000083945026 388065028 /nfs/dbraw/zinc/06/50/28/388065028.db2.gz ABWUJOISVMJGJB-SECBINFHSA-N 0 3 201.191 2.891 40 30 BFEBHN CCCCCCCCC(=O)N1CCCNCC1 ZINC000100414327 519971562 /nfs/dbraw/zinc/97/15/62/519971562.db2.gz DFTPVYKIXIGUOV-UHFFFAOYSA-N 0 3 240.391 2.559 40 30 BFEBHN CCCCCCCNCc1ccn(CC)n1 ZINC000256054231 520058192 /nfs/dbraw/zinc/05/81/92/520058192.db2.gz VMZLNVJOLHDAIO-UHFFFAOYSA-N 0 3 223.364 2.963 40 30 BFEBHN C[C@@H](CN(C)C)C(=O)/C=C/c1cccc(F)c1 ZINC000001611362 342705743 /nfs/dbraw/zinc/70/57/43/342705743.db2.gz ORZYYCXOZVDYBY-AEZGRPFRSA-N 0 3 235.302 2.606 40 30 BFEBHN CCC1S/C(=N\c2ccc(C)cc2C)NC1=O ZINC000006870752 342785497 /nfs/dbraw/zinc/78/54/97/342785497.db2.gz PFNKJIRQHOTSSO-LLVKDONJSA-N 0 3 248.351 2.933 40 30 BFEBHN CCCCCNCC#Cc1ccccc1 ZINC000007261210 342790375 /nfs/dbraw/zinc/79/03/75/342790375.db2.gz JMBMYLXHAXGAEB-UHFFFAOYSA-N 0 3 201.313 2.818 40 30 BFEBHN SC1(S)CCCN(Cc2ccccc2)C1 ZINC000031960423 183315685 /nfs/dbraw/zinc/31/56/85/183315685.db2.gz KSUUPZRGMYIMFE-UHFFFAOYSA-N 0 3 239.409 2.838 40 30 BFEBHN CN(C)c1ccc(/C=N/N2CCCCCC2)cc1 ZINC000001631183 383915721 /nfs/dbraw/zinc/91/57/21/383915721.db2.gz RVOJEUDQQHLIER-DTQAZKPQSA-N 0 3 245.370 2.963 40 30 BFEBHN CCC1S/C(=N\c2ccc(C)cc2C)NC1=O ZINC000006870811 171152733 /nfs/dbraw/zinc/15/27/33/171152733.db2.gz PFNKJIRQHOTSSO-NSHDSACASA-N 0 3 248.351 2.933 40 30 BFEBHN C=C[C@H](N)c1ccc(Br)cc1 ZINC000083944905 519301089 /nfs/dbraw/zinc/30/10/89/519301089.db2.gz ZXZSYYGFRUPTLU-VIFPVBQESA-N 0 3 212.090 2.635 40 30 BFEBHN Cc1ccc(/C=C/C(=O)[C@@H](C)CN(C)C)cc1 ZINC000001590723 178354935 /nfs/dbraw/zinc/35/49/35/178354935.db2.gz VLLQNQJORILGPQ-LXKVQUBZSA-N 0 3 231.339 2.775 40 30 BFEBHN CC(C)c1nc(Cl)c(C#N)c2c1CN(C)CC2 ZINC000096509709 385244462 /nfs/dbraw/zinc/24/44/62/385244462.db2.gz NGJLCPBBZIONTB-UHFFFAOYSA-N 0 3 249.745 2.718 40 30 BFEBHN CCC1S/C(=N\c2cc(C)ccc2C)NC1=O ZINC000006870805 171153318 /nfs/dbraw/zinc/15/33/18/171153318.db2.gz VFHPBQQNHUDGRS-NSHDSACASA-N 0 3 248.351 2.933 40 30 BFEBHN CN(Cc1ccccc1)[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 ZINC000016188627 136219526 /nfs/dbraw/zinc/21/95/26/136219526.db2.gz YNZIHLDKDXMMJM-ULNGMOCLSA-N 0 3 244.338 2.747 40 30 BFEBHN CC(C)c1ccc([C@H]2CNC[C@H]2C#N)cc1 ZINC000409422458 350474142 /nfs/dbraw/zinc/47/41/42/350474142.db2.gz GCGWYBFXZBZMLB-ZIAGYGMSSA-N 0 3 214.312 2.637 40 30 BFEBHN CC(=O)C1=C(C)CCN(Cc2ccccc2)C1 ZINC000001705703 383925688 /nfs/dbraw/zinc/92/56/88/383925688.db2.gz WLMGBBHYWIMZIV-UHFFFAOYSA-N 0 3 229.323 2.798 40 30 BFEBHN CC1(C)CC(=O)C2=C(C1)O[C@@]1(N)CCC[C@@H]2C1 ZINC000068564698 383995775 /nfs/dbraw/zinc/99/57/75/383995775.db2.gz KDMVKKFCTZDLDP-OTYXRUKQSA-N 0 3 235.327 2.505 40 30 BFEBHN C=CCN(CC=C)C[C@H]1Cc2ccccc2N1 ZINC000096524025 166335462 /nfs/dbraw/zinc/33/54/62/166335462.db2.gz JJWSIQVNPYHIJW-CQSZACIVSA-N 0 3 228.339 2.697 40 30 BFEBHN C=CCN1CC[C@@H]2[C@@H]1CCN2Cc1cccs1 ZINC000096055796 166359078 /nfs/dbraw/zinc/35/90/78/166359078.db2.gz QHJSJLSTNBKPGM-UONOGXRCSA-N 0 3 248.395 2.583 40 30 BFEBHN C=C[C@@H](N)c1cccc(Br)c1 ZINC000083945131 519296570 /nfs/dbraw/zinc/29/65/70/519296570.db2.gz WKJYNZMOMAKRRL-SECBINFHSA-N 0 3 212.090 2.635 40 30 BFEBHN CCCC/C=C1/CC[C@@H](CN(C)C)C1=O ZINC000001618764 342706118 /nfs/dbraw/zinc/70/61/18/342706118.db2.gz DGFOGZAJBWCFAR-RDQDRAATSA-N 0 3 209.333 2.644 40 30 BFEBHN CCc1ccc(/N=C2/NC(=O)C(CC)S2)cc1 ZINC000006871006 342785407 /nfs/dbraw/zinc/78/54/07/342785407.db2.gz JLRHMCPQFFZYOW-LLVKDONJSA-N 0 3 248.351 2.878 40 30 BFEBHN C=CCOc1c(Cl)cc(CNC)cc1OC ZINC000006579009 136332312 /nfs/dbraw/zinc/33/23/12/136332312.db2.gz LBMLZQKXGOVPKV-UHFFFAOYSA-N 0 3 241.718 2.633 40 30 BFEBHN CC(C)c1ccc([C@@H]2CNC[C@H]2C#N)cc1 ZINC000409422456 350474116 /nfs/dbraw/zinc/47/41/16/350474116.db2.gz GCGWYBFXZBZMLB-KGLIPLIRSA-N 0 3 214.312 2.637 40 30 BFEBHN CC(C)c1ccc([C@@H]2CNC[C@@H]2C#N)cc1 ZINC000409422455 350474287 /nfs/dbraw/zinc/47/42/87/350474287.db2.gz GCGWYBFXZBZMLB-KBPBESRZSA-N 0 3 214.312 2.637 40 30 BFEBHN CCCCN(CCCC)COCC#CCOC ZINC000003040375 384200926 /nfs/dbraw/zinc/20/09/26/384200926.db2.gz PAOGLYMKOYXKPL-UHFFFAOYSA-N 0 3 241.375 2.513 40 30 BFEBHN C=CCNCc1ccc(C)c(C)c1OCC ZINC000095094900 384960710 /nfs/dbraw/zinc/96/07/10/384960710.db2.gz OBLAXLVDUPYMQQ-UHFFFAOYSA-N 0 3 219.328 2.978 40 30 BFEBHN C=CCNCc1ccc(C(F)(F)F)cc1 ZINC000019875775 385514128 /nfs/dbraw/zinc/51/41/28/385514128.db2.gz WGUISRMWBHQJLH-UHFFFAOYSA-N 0 3 215.218 2.981 40 30 BFEBHN C=CCN1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1 ZINC000077028432 166357863 /nfs/dbraw/zinc/35/78/63/166357863.db2.gz MUDUFRFJYXOJGQ-IYBDPMFKSA-N 0 3 242.366 2.521 40 30 BFEBHN COc1ccc(NC(C)=NC(C)C)cc1 ZINC000017122811 175050110 /nfs/dbraw/zinc/05/01/10/175050110.db2.gz BCBNQEJSOLUDHL-UHFFFAOYSA-N 0 3 206.289 2.743 40 30 BFEBHN C[C@H]1CCCCN1Cc1ccc(C#N)cc1 ZINC000015417993 177076786 /nfs/dbraw/zinc/07/67/86/177076786.db2.gz OHJGSWZOTIBNTE-LBPRGKRZSA-N 0 3 214.312 2.933 40 30 BFEBHN C=C[C@@H](N)c1ccccc1Br ZINC000083946523 519295873 /nfs/dbraw/zinc/29/58/73/519295873.db2.gz VKSFFOVXSJVUBT-SECBINFHSA-N 0 3 212.090 2.635 40 30 BFEBHN O=C(/C=C\c1ccco1)CCN1CCCCC1 ZINC000006058980 527658707 /nfs/dbraw/zinc/65/87/07/527658707.db2.gz RFXOHIPPVIYVPW-SREVYHEPSA-N 0 3 233.311 2.738 40 30 BFEBHN Cc1ccc(/C=C\C(=O)[C@H](C)CN(C)C)cc1 ZINC000017142740 178357954 /nfs/dbraw/zinc/35/79/54/178357954.db2.gz VLLQNQJORILGPQ-ASCRHOAZSA-N 0 3 231.339 2.775 40 30 BFEBHN CC(C)(C)C1CCC(=Nn2cnnc2)CC1 ZINC000006298151 342776099 /nfs/dbraw/zinc/77/60/99/342776099.db2.gz PGROPXOCZYNKRB-UHFFFAOYSA-N 0 3 220.320 2.719 40 30 BFEBHN CCc1ccc(/N=C2/NC(=O)C(CC)S2)cc1 ZINC000006871003 342785501 /nfs/dbraw/zinc/78/55/01/342785501.db2.gz JLRHMCPQFFZYOW-NSHDSACASA-N 0 3 248.351 2.878 40 30 BFEBHN CCCCCCCCCCCCNC(=O)CN ZINC000043335077 342793244 /nfs/dbraw/zinc/79/32/44/342793244.db2.gz COQIWLXONHFWES-UHFFFAOYSA-N 0 3 242.407 2.982 40 30 BFEBHN C[C@@H](CN(C)C)C(=O)/C=C\c1cccc(F)c1 ZINC000017175545 342921838 /nfs/dbraw/zinc/92/18/38/342921838.db2.gz ORZYYCXOZVDYBY-TVRMLOFPSA-N 0 3 235.302 2.606 40 30 BFEBHN O=C1C=CC2=C3CC[C@@H]4CCC[C@@H]4N3CCC2=C1 ZINC000377843638 344905240 /nfs/dbraw/zinc/90/52/40/344905240.db2.gz AFZUMYMXNCDSQR-NHYWBVRUSA-N 0 3 241.334 2.974 40 30 in-man BFEBHN CC(C)c1ccc([C@H]2CNC[C@@H]2C#N)cc1 ZINC000409422457 350474363 /nfs/dbraw/zinc/47/43/63/350474363.db2.gz GCGWYBFXZBZMLB-UONOGXRCSA-N 0 3 214.312 2.637 40 30 BFEBHN [NH2+]=C(C[S-])NCC1C2CC3CC(C2)CC1C3 ZINC000005007981 181184988 /nfs/dbraw/zinc/18/49/88/181184988.db2.gz AMMVENNVNPXCAE-UHFFFAOYSA-N 0 3 238.400 2.555 40 30 BFEBHN Cc1ccc(O)c([C@@H]2C[C@H](C#N)CCN2C)c1 ZINC000005567059 384120280 /nfs/dbraw/zinc/12/02/80/384120280.db2.gz YEGJVIHJYPGMMW-YPMHNXCESA-N 0 3 230.311 2.607 40 30 BFEBHN Cc1ccc([O-])c([C@@H]2C[C@H](C#N)CC[N@H+]2C)c1 ZINC000005567059 384120287 /nfs/dbraw/zinc/12/02/87/384120287.db2.gz YEGJVIHJYPGMMW-YPMHNXCESA-N 0 3 230.311 2.607 40 30 BFEBHN Cc1ccc([O-])c([C@@H]2C[C@H](C#N)CC[N@@H+]2C)c1 ZINC000005567059 384120294 /nfs/dbraw/zinc/12/02/94/384120294.db2.gz YEGJVIHJYPGMMW-YPMHNXCESA-N 0 3 230.311 2.607 40 30 BFEBHN C=CCNCc1ccc(C)c(C)c1OC ZINC000095094881 384957215 /nfs/dbraw/zinc/95/72/15/384957215.db2.gz GJEAFNSAGOIJJY-UHFFFAOYSA-N 0 3 205.301 2.588 40 30 BFEBHN CCC1S/C(=N/c2ccc(C)cc2)NC1=O ZINC000011638030 171152545 /nfs/dbraw/zinc/15/25/45/171152545.db2.gz OAVAUMAALPKSMR-JTQLQIEISA-N 0 3 234.324 2.624 40 30 BFEBHN C[C@H]1CCCN(Cc2ccc(C#N)cc2)C1 ZINC000008730518 177100061 /nfs/dbraw/zinc/10/00/61/177100061.db2.gz FYVFNHGWHAVRSX-LBPRGKRZSA-N 0 3 214.312 2.790 40 30 BFEBHN CCCCCCCNCc1cnc(NC)nc1 ZINC000103596189 583974728 /nfs/dbraw/zinc/97/47/28/583974728.db2.gz IFLLCISUJSUDME-UHFFFAOYSA-N 0 3 236.363 2.578 40 30 BFEBHN CCC1S/C(=N\c2ccc(C)c(C)c2)NC1=O ZINC000006870745 342785447 /nfs/dbraw/zinc/78/54/47/342785447.db2.gz QOAWFXHUXAWIKK-LLVKDONJSA-N 0 3 248.351 2.933 40 30 BFEBHN O=CC[C@@H]1CCCCN1Cc1ccccc1 ZINC000034217393 344079004 /nfs/dbraw/zinc/07/90/04/344079004.db2.gz GFLCFWIJWNDRSA-AWEZNQCLSA-N 0 3 217.312 2.630 40 30 BFEBHN C=CCNCc1cc(C)ccc1OCC ZINC000095094922 188222712 /nfs/dbraw/zinc/22/27/12/188222712.db2.gz JRUAZHGLYKNNOD-UHFFFAOYSA-N 0 3 205.301 2.669 40 30 BFEBHN [NH2+]=C(C[S-])NCC12CC3CC(CC(C3)C1)C2 ZINC000005007977 181185057 /nfs/dbraw/zinc/18/50/57/181185057.db2.gz IMSBTGCLUSHNQN-UHFFFAOYSA-N 0 3 238.400 2.699 40 30 BFEBHN O/N=C1/Cc2ccccc2[C@H]1N1CCCCCC1 ZINC000005903710 384136692 /nfs/dbraw/zinc/13/66/92/384136692.db2.gz AGRSZECUOPIZDS-VZHUHSAUSA-N 0 3 244.338 2.990 40 30 BFEBHN C[C@@H](CN(C)C)C(=O)/C=C\c1ccc(F)cc1 ZINC000017174669 384483110 /nfs/dbraw/zinc/48/31/10/384483110.db2.gz DDVWHTGQDYPNQO-WDDYJBPVSA-N 0 3 235.302 2.606 40 30 BFEBHN C=CCNCc1ccc(OCC=C)c(OCC)c1 ZINC000008254457 386936457 /nfs/dbraw/zinc/93/64/57/386936457.db2.gz NRFBGFRETCRXEQ-UHFFFAOYSA-N 0 3 247.338 2.926 40 30 BFEBHN CC1CCN([C@@H]2c3ccccc3C/C2=N/O)CC1 ZINC000100964846 168187712 /nfs/dbraw/zinc/18/77/12/168187712.db2.gz WSZPODVTGNWCPO-VZHUHSAUSA-N 0 3 244.338 2.846 40 30 BFEBHN C(#Cc1ccccc1)CNCCc1ccccc1 ZINC000016479293 136219694 /nfs/dbraw/zinc/21/96/94/136219694.db2.gz PKNUVIYWTGXUIQ-UHFFFAOYSA-N 0 3 235.330 2.870 40 30 BFEBHN O=C1C=CC2=C3CC[C@@H]4CCC[C@H]4N3CCC2=C1 ZINC000103283838 358039253 /nfs/dbraw/zinc/03/92/53/358039253.db2.gz AFZUMYMXNCDSQR-XHDPSFHLSA-N 0 3 241.334 2.974 40 30 in-man BFEBHN CC1(C)CC(=O)C2=C(C1)O[C@]1(N)CCC[C@H]2C1 ZINC000068564702 383996714 /nfs/dbraw/zinc/99/67/14/383996714.db2.gz KDMVKKFCTZDLDP-LKFCYVNXSA-N 0 3 235.327 2.505 40 30 BFEBHN CCCCCCCCNCc1cnc(N)nc1 ZINC000103596116 384357787 /nfs/dbraw/zinc/35/77/87/384357787.db2.gz BLNSEOHJFKMAOL-UHFFFAOYSA-N 0 3 236.363 2.509 40 30 BFEBHN CN1CCC(N=Nc2ccc(Cl)cc2)CC1 ZINC000082169973 384650182 /nfs/dbraw/zinc/65/01/82/384650182.db2.gz CFJICHBIXGDIEB-UHFFFAOYSA-N 0 3 237.734 2.834 40 30 BFEBHN C=CCNCc1cccc(C)c1OCC ZINC000095094836 384959429 /nfs/dbraw/zinc/95/94/29/384959429.db2.gz BNNSHZJYFHRJEB-UHFFFAOYSA-N 0 3 205.301 2.669 40 30 BFEBHN C[C@H]1CCCCN1CC#CCN1CCCC[C@@H]1C ZINC000005742839 177073755 /nfs/dbraw/zinc/07/37/55/177073755.db2.gz DTWOOFHEPRSPPW-HOTGVXAUSA-N 0 3 248.414 2.739 40 30 BFEBHN Cc1ccc(/C=C/C(=O)[C@H](C)CN(C)C)cc1 ZINC000001590725 178354287 /nfs/dbraw/zinc/35/42/87/178354287.db2.gz VLLQNQJORILGPQ-WTNCMQEWSA-N 0 3 231.339 2.775 40 30 BFEBHN CCCC/C=C1\CC[C@H](CN(C)C)C1=O ZINC000001538698 342702462 /nfs/dbraw/zinc/70/24/62/342702462.db2.gz DGFOGZAJBWCFAR-YTRUQHMWSA-N 0 3 209.333 2.644 40 30 BFEBHN CCC1S/C(=N/c2ccc(C)cc2)NC1=O ZINC000011638031 342842314 /nfs/dbraw/zinc/84/23/14/342842314.db2.gz OAVAUMAALPKSMR-SNVBAGLBSA-N 0 3 234.324 2.624 40 30 BFEBHN O=C1C=CC2=C3CC[C@H]4CCC[C@@H]4N3CCC2=C1 ZINC000377843637 344905217 /nfs/dbraw/zinc/90/52/17/344905217.db2.gz AFZUMYMXNCDSQR-ABAIWWIYSA-N 0 3 241.334 2.974 40 30 in-man BFEBHN Cc1cccc(/C=C/C(=O)[C@@H](C)CN(C)C)c1 ZINC000001611370 179002774 /nfs/dbraw/zinc/00/27/74/179002774.db2.gz HWQBZSPRWAFEEK-XEHSLEBBSA-N 0 3 231.339 2.775 40 30 BFEBHN C=CCOc1ccc(CNC2CC2)cc1OCC ZINC000008254454 188225659 /nfs/dbraw/zinc/22/56/59/188225659.db2.gz OMHLRHHBJOQDML-UHFFFAOYSA-N 0 3 247.338 2.902 40 30 BFEBHN Cc1cccc(/C=C\C(=O)[C@@H](C)CN(C)C)c1 ZINC000017175549 384483150 /nfs/dbraw/zinc/48/31/50/384483150.db2.gz HWQBZSPRWAFEEK-YXVBKTCISA-N 0 3 231.339 2.775 40 30 BFEBHN CC(C)c1c(C#N)c(Cl)nc2c1CN(C)CC2 ZINC000096511125 385250288 /nfs/dbraw/zinc/25/02/88/385250288.db2.gz ZHGJEIVTXYWXLG-UHFFFAOYSA-N 0 3 249.745 2.718 40 30 BFEBHN C=CCN(Cc1ccccc1)[C@@H]1CCC[C@H]1O ZINC000226086248 166346039 /nfs/dbraw/zinc/34/60/39/166346039.db2.gz YLSYXVMTOUIBJH-HUUCEWRRSA-N 0 3 231.339 2.588 40 30 BFEBHN C=C[C@H](N)c1ccccc1C(F)(F)F ZINC000095643607 519300106 /nfs/dbraw/zinc/30/01/06/519300106.db2.gz LRRHLLIATWWVCM-VIFPVBQESA-N 0 3 201.191 2.891 40 30 BFEBHN C[C@H](CN(C)C)C(=O)/C=C/c1cccc(F)c1 ZINC000001611364 342705768 /nfs/dbraw/zinc/70/57/68/342705768.db2.gz ORZYYCXOZVDYBY-WSKFYRRCSA-N 0 3 235.302 2.606 40 30 BFEBHN CCCC/C=C1/CC[C@H](CN(C)C)C1=O ZINC000001618765 342706096 /nfs/dbraw/zinc/70/60/96/342706096.db2.gz DGFOGZAJBWCFAR-SEVUFMINSA-N 0 3 209.333 2.644 40 30 BFEBHN C=CCNCc1ccc(OCC=C)cc1 ZINC000006855875 386831783 /nfs/dbraw/zinc/83/17/83/386831783.db2.gz NDTLYGVVZSOZDT-UHFFFAOYSA-N 0 3 203.285 2.527 40 30 BFEBHN C=CCNCc1ccc(OCC=C)c(OC)c1 ZINC000008471103 386946426 /nfs/dbraw/zinc/94/64/26/386946426.db2.gz XCJIOPCUMLCGQT-UHFFFAOYSA-N 0 3 233.311 2.536 40 30 BFEBHN CCCCCCCNCc1cc(C)nn1C ZINC000256049678 520056365 /nfs/dbraw/zinc/05/63/65/520056365.db2.gz AXUCOFQVPIWCJE-UHFFFAOYSA-N 0 3 223.364 2.789 40 30 BFEBHN C[C@H](CN(C)C)C(=O)/C=C\c1cccc(F)c1 ZINC000017175546 342921709 /nfs/dbraw/zinc/92/17/09/342921709.db2.gz ORZYYCXOZVDYBY-SKVAFPRGSA-N 0 3 235.302 2.606 40 30 BFEBHN CN(C)c1ccc(/C=N\N2CCCCCC2)cc1 ZINC000031659112 343222321 /nfs/dbraw/zinc/22/23/21/343222321.db2.gz RVOJEUDQQHLIER-SSZFMOIBSA-N 0 3 245.370 2.963 40 30 BFEBHN CCN(Cc1ccccc1)[C@@H]1CCC/C1=N/O ZINC000100977226 344418160 /nfs/dbraw/zinc/41/81/60/344418160.db2.gz OKFQZDBHSKZRMH-JNINTMOKSA-N 0 3 232.327 2.891 40 30 BFEBHN Cc1ccc(O)c([C@@H]2C[C@@H](C#N)CCN2C)c1 ZINC000001588027 383910259 /nfs/dbraw/zinc/91/02/59/383910259.db2.gz YEGJVIHJYPGMMW-AAEUAGOBSA-N 0 3 230.311 2.607 40 30 BFEBHN Cc1ccc([O-])c([C@@H]2C[C@@H](C#N)CC[N@H+]2C)c1 ZINC000001588027 383910263 /nfs/dbraw/zinc/91/02/63/383910263.db2.gz YEGJVIHJYPGMMW-AAEUAGOBSA-N 0 3 230.311 2.607 40 30 BFEBHN Cc1ccc([O-])c([C@@H]2C[C@@H](C#N)CC[N@@H+]2C)c1 ZINC000001588027 383910268 /nfs/dbraw/zinc/91/02/68/383910268.db2.gz YEGJVIHJYPGMMW-AAEUAGOBSA-N 0 3 230.311 2.607 40 30 BFEBHN Cc1ccc(O)c([C@H]2C[C@H](C#N)CCN2C)c1 ZINC000005567060 384120106 /nfs/dbraw/zinc/12/01/06/384120106.db2.gz YEGJVIHJYPGMMW-DGCLKSJQSA-N 0 3 230.311 2.607 40 30 BFEBHN Cc1ccc([O-])c([C@H]2C[C@H](C#N)CC[N@H+]2C)c1 ZINC000005567060 384120114 /nfs/dbraw/zinc/12/01/14/384120114.db2.gz YEGJVIHJYPGMMW-DGCLKSJQSA-N 0 3 230.311 2.607 40 30 BFEBHN Cc1ccc([O-])c([C@H]2C[C@H](C#N)CC[N@@H+]2C)c1 ZINC000005567060 384120122 /nfs/dbraw/zinc/12/01/22/384120122.db2.gz YEGJVIHJYPGMMW-DGCLKSJQSA-N 0 3 230.311 2.607 40 30 BFEBHN O=C(/C=C/c1ccco1)CCN1CCCCC1 ZINC000017301170 384485721 /nfs/dbraw/zinc/48/57/21/384485721.db2.gz RFXOHIPPVIYVPW-VOTSOKGWSA-N 0 3 233.311 2.738 40 30 BFEBHN C=CCN(CC=C)C[C@@H]1Cc2ccccc2N1 ZINC000096524024 166336135 /nfs/dbraw/zinc/33/61/35/166336135.db2.gz JJWSIQVNPYHIJW-AWEZNQCLSA-N 0 3 228.339 2.697 40 30 BFEBHN CN1CCCC[C@@](C#N)(c2ccccc2)CC1 ZINC000001594084 173006988 /nfs/dbraw/zinc/00/69/88/173006988.db2.gz NAIUDPFISJVNOL-OAHLLOKOSA-N 0 3 228.339 2.954 40 30 BFEBHN CN1CCCC[C@](C#N)(c2ccccc2)CC1 ZINC000005699644 173009408 /nfs/dbraw/zinc/00/94/08/173009408.db2.gz NAIUDPFISJVNOL-HNNXBMFYSA-N 0 3 228.339 2.954 40 30 BFEBHN C[C@@H]1CCCN(Cc2ccc(C#N)cc2)C1 ZINC000008730519 176099226 /nfs/dbraw/zinc/09/92/26/176099226.db2.gz FYVFNHGWHAVRSX-GFCCVEGCSA-N 0 3 214.312 2.790 40 30 BFEBHN C=C[C@@H](N)c1ccc(Br)cc1 ZINC000083944908 519295143 /nfs/dbraw/zinc/29/51/43/519295143.db2.gz ZXZSYYGFRUPTLU-SECBINFHSA-N 0 3 212.090 2.635 40 30 BFEBHN