smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c(N2CC[N@H+]3CCCC[C@@H]3C2)c(C#N)c(=O)n(C)c1=O ZINC000044913696 378042681 /nfs/dbraw/zinc/04/26/81/378042681.db2.gz XZLAUKWDZJGXRJ-LLVKDONJSA-N 1 1 303.366 -0.370 50 30 DBEAMO Cn1c(N[C@@H]2CC[N@H+]3CCCC[C@@H]23)c(C#N)c(=O)n(C)c1=O ZINC000229399219 378168114 /nfs/dbraw/zinc/16/81/14/378168114.db2.gz IIRQVOYTXNPKFJ-NEPJUHHUSA-N 1 1 303.366 -0.006 50 30 DBEAMO N#Cc1ccc(CN2CC[N@H+](C(CO)CO)C[C@@H](O)C2)cc1 ZINC000217521703 382641893 /nfs/dbraw/zinc/64/18/93/382641893.db2.gz RLAKIPMJVUYSDP-INIZCTEOSA-N 1 1 305.378 -0.610 50 30 DBEAMO N#Cc1ccc(C[N@H+]2CCN(C(CO)CO)C[C@@H](O)C2)cc1 ZINC000217521703 382641895 /nfs/dbraw/zinc/64/18/95/382641895.db2.gz RLAKIPMJVUYSDP-INIZCTEOSA-N 1 1 305.378 -0.610 50 30 DBEAMO N#Cc1ccc(C[N@@H+]2CCN(C(CO)CO)C[C@@H](O)C2)cc1 ZINC000217521703 382641896 /nfs/dbraw/zinc/64/18/96/382641896.db2.gz RLAKIPMJVUYSDP-INIZCTEOSA-N 1 1 305.378 -0.610 50 30 DBEAMO N#Cc1c[nH]c(C(=O)N2CCC[N@@H+]([C@H]3COC[C@@H]3O)CC2)c1 ZINC000426427954 257250524 /nfs/dbraw/zinc/25/05/24/257250524.db2.gz KPJULKYTIMCJPP-KBPBESRZSA-N 1 1 304.350 -0.206 50 30 DBEAMO N#Cc1c[nH]c(C(=O)N2CCC[N@H+]([C@H]3COC[C@@H]3O)CC2)c1 ZINC000426427954 257250526 /nfs/dbraw/zinc/25/05/26/257250526.db2.gz KPJULKYTIMCJPP-KBPBESRZSA-N 1 1 304.350 -0.206 50 30 DBEAMO C=CC[N@@H+]1CCC[C@@H]1C(=O)N1CCc2c(nc(N)[nH]c2=O)C1 ZINC000072150715 191055486 /nfs/dbraw/zinc/05/54/86/191055486.db2.gz WBHTXBLSRMOWFV-GFCCVEGCSA-N 1 1 303.366 -0.113 50 30 DBEAMO C=CCNC(=O)[C@H](C)[N@@H+]1CCC[C@H](CNS(N)(=O)=O)C1 ZINC000069420198 382680764 /nfs/dbraw/zinc/68/07/64/382680764.db2.gz BTOUUXVAZXHTEP-WDEREUQCSA-N 1 1 304.416 -0.818 50 30 DBEAMO C=CCNC(=O)[C@H](C)[N@H+]1CCC[C@H](CNS(N)(=O)=O)C1 ZINC000069420198 382680766 /nfs/dbraw/zinc/68/07/66/382680766.db2.gz BTOUUXVAZXHTEP-WDEREUQCSA-N 1 1 304.416 -0.818 50 30 DBEAMO COCCN(CCC#N)S(=O)(=O)N1C[C@H]2C[N@@H+](C)C[C@H]2C1 ZINC000225712198 392153491 /nfs/dbraw/zinc/15/34/91/392153491.db2.gz LPMAGEUFZSNFLR-BETUJISGSA-N 1 1 316.427 -0.413 50 30 DBEAMO C[NH+]1CCN([C@H]2COC[C@@H]2NC(=O)c2cc(C#N)c[nH]2)CC1 ZINC000534648596 334316656 /nfs/dbraw/zinc/31/66/56/334316656.db2.gz FAUHRZDOJOEZBK-KBPBESRZSA-N 1 1 303.366 -0.369 50 30 DBEAMO C=CC[N@@H+]1CCC[C@H]1C(=O)N1CCc2c(nc(N)[nH]c2=O)C1 ZINC000072150716 191055754 /nfs/dbraw/zinc/05/57/54/191055754.db2.gz WBHTXBLSRMOWFV-LBPRGKRZSA-N 1 1 303.366 -0.113 50 30 DBEAMO N#Cc1ccc(OC[C@H](O)CN2CC[NH+](CCO)CC2)cc1 ZINC000022876227 182339466 /nfs/dbraw/zinc/33/94/66/182339466.db2.gz VTGLQKXOALZARY-OAHLLOKOSA-N 1 1 305.378 -0.092 50 30 DBEAMO CC(=O)N1CCN([C@H]2C[N@@H+](CC(=O)NCC#N)C[C@H]2C)CC1 ZINC000076055919 380110253 /nfs/dbraw/zinc/11/02/53/380110253.db2.gz IVHBOVWBRIETCC-OCCSQVGLSA-N 1 1 307.398 -0.889 50 30 DBEAMO CC(=O)N1CCN([C@H]2C[N@H+](CC(=O)NCC#N)C[C@H]2C)CC1 ZINC000076055919 380110256 /nfs/dbraw/zinc/11/02/56/380110256.db2.gz IVHBOVWBRIETCC-OCCSQVGLSA-N 1 1 307.398 -0.889 50 30 DBEAMO COCC[N@H+]1CC[C@H](CNc2c(C#N)c(=O)n(C)c(=O)n2C)C1 ZINC000071841032 382696445 /nfs/dbraw/zinc/69/64/45/382696445.db2.gz FUFCYYLBQINEOU-LLVKDONJSA-N 1 1 321.381 -0.664 50 30 DBEAMO CN(C)C(=O)C[N@@H+]1CCCN(c2ncc(C#N)c(N)n2)CC1 ZINC000670474327 544708543 /nfs/dbraw/zinc/70/85/43/544708543.db2.gz BRZJCWBYFPMODE-UHFFFAOYSA-N 1 1 303.370 -0.639 50 30 DBEAMO CN(C)C(=O)C[N@H+]1CCCN(c2ncc(C#N)c(N)n2)CC1 ZINC000670474327 544708546 /nfs/dbraw/zinc/70/85/46/544708546.db2.gz BRZJCWBYFPMODE-UHFFFAOYSA-N 1 1 303.370 -0.639 50 30 DBEAMO C=CCNC(=O)NC(=O)C[NH+]1CCC(NC(=O)C2CC2)CC1 ZINC000030279498 378634149 /nfs/dbraw/zinc/63/41/49/378634149.db2.gz QPTFZMAZRPYTFH-UHFFFAOYSA-N 1 1 308.382 -0.011 50 30 DBEAMO N#CCN(CC#N)C(=O)CC[N@@H+]1CCO[C@@H](Cn2cccn2)C1 ZINC000069452795 382680757 /nfs/dbraw/zinc/68/07/57/382680757.db2.gz RKIPWOYLRGPJLK-CQSZACIVSA-N 1 1 316.365 -0.150 50 30 DBEAMO N#CCN(CC#N)C(=O)CC[N@H+]1CCO[C@@H](Cn2cccn2)C1 ZINC000069452795 382680758 /nfs/dbraw/zinc/68/07/58/382680758.db2.gz RKIPWOYLRGPJLK-CQSZACIVSA-N 1 1 316.365 -0.150 50 30 DBEAMO N#CCN(CC#N)C(=O)CC[N@@H+]1CCO[C@H](Cn2cccn2)C1 ZINC000069452793 382680849 /nfs/dbraw/zinc/68/08/49/382680849.db2.gz RKIPWOYLRGPJLK-AWEZNQCLSA-N 1 1 316.365 -0.150 50 30 DBEAMO N#CCN(CC#N)C(=O)CC[N@H+]1CCO[C@H](Cn2cccn2)C1 ZINC000069452793 382680850 /nfs/dbraw/zinc/68/08/50/382680850.db2.gz RKIPWOYLRGPJLK-AWEZNQCLSA-N 1 1 316.365 -0.150 50 30 DBEAMO OCC#Cc1csc(C[N@H+]2C[C@H](O)[C@@H](N3CCOCC3)C2)c1 ZINC000020540054 257262573 /nfs/dbraw/zinc/26/25/73/257262573.db2.gz AGBUGAONUZEKKB-HOTGVXAUSA-N 1 1 322.430 -0.031 50 30 DBEAMO C[N@H+]1C[C@H](COS(C)(=O)=O)[C@H](COS(C)(=O)=O)C1 ZINC000080631555 290302721 /nfs/dbraw/zinc/30/27/21/290302721.db2.gz JEANYWWBJSDKHQ-DTORHVGOSA-N 1 1 301.386 -0.883 50 30 DBEAMO NC(=N[N+](=O)[O-])NCCC[C@H]([NH3+])C(=O)OCc1ccccc1 ZINC000019594574 526812952 /nfs/dbraw/zinc/81/29/52/526812952.db2.gz FAJFGLZHUIUNSS-NSHDSACASA-N 1 1 309.326 -0.067 50 30 DBEAMO C=CC[N@H+]1C[C@@H](C)N(C(=O)CN2C(=O)CN(C)C2=O)C[C@H]1C ZINC000952961150 809011943 /nfs/dbraw/zinc/01/19/43/809011943.db2.gz PUJLFDMWIJZFLH-VXGBXAGGSA-N 1 1 308.382 -0.012 50 30 DBEAMO C=CC[N@@H+]1C[C@@H](C)N(C(=O)CN2C(=O)CN(C)C2=O)C[C@H]1C ZINC000952961150 809011952 /nfs/dbraw/zinc/01/19/52/809011952.db2.gz PUJLFDMWIJZFLH-VXGBXAGGSA-N 1 1 308.382 -0.012 50 30 DBEAMO C[C@@](C#N)(NC(=O)C[N@H+](CCO)CCN1CCOCC1)C1CC1 ZINC000072313462 374556934 /nfs/dbraw/zinc/55/69/34/374556934.db2.gz HXVASSCVEXAVPD-INIZCTEOSA-N 1 1 324.425 -0.579 50 30 DBEAMO C[C@@](C#N)(NC(=O)C[N@@H+](CCO)CCN1CCOCC1)C1CC1 ZINC000072313462 374556943 /nfs/dbraw/zinc/55/69/43/374556943.db2.gz HXVASSCVEXAVPD-INIZCTEOSA-N 1 1 324.425 -0.579 50 30 DBEAMO C=CCNC(=O)[C@H](C)[N@@H+]1CCC[C@@H](CNS(N)(=O)=O)C1 ZINC000229795458 375417107 /nfs/dbraw/zinc/41/71/07/375417107.db2.gz BTOUUXVAZXHTEP-QWRGUYRKSA-N 1 1 304.416 -0.818 50 30 DBEAMO C=CCNC(=O)[C@H](C)[N@H+]1CCC[C@@H](CNS(N)(=O)=O)C1 ZINC000229795458 375417117 /nfs/dbraw/zinc/41/71/17/375417117.db2.gz BTOUUXVAZXHTEP-QWRGUYRKSA-N 1 1 304.416 -0.818 50 30 DBEAMO CN(C)C(=O)C[N@@H+]1CC[C@@H](Nc2ncccc2C#N)[C@H](O)C1 ZINC000299762294 382398161 /nfs/dbraw/zinc/39/81/61/382398161.db2.gz TXHNXANESCPBAA-CHWSQXEVSA-N 1 1 303.366 -0.111 50 30 DBEAMO CN(C)C(=O)C[N@H+]1CC[C@@H](Nc2ncccc2C#N)[C@H](O)C1 ZINC000299762294 382398164 /nfs/dbraw/zinc/39/81/64/382398164.db2.gz TXHNXANESCPBAA-CHWSQXEVSA-N 1 1 303.366 -0.111 50 30 DBEAMO C[C@@H](O)C[NH+]1CCN(C(=O)CN(C)c2ccc(C#N)cn2)CC1 ZINC000069656309 382686641 /nfs/dbraw/zinc/68/66/41/382686641.db2.gz WBXIKXADNSZDTL-CYBMUJFWSA-N 1 1 317.393 -0.086 50 30 DBEAMO C[C@H](O)C[NH+]1CCN(C(=O)CN(C)c2ccc(C#N)cn2)CC1 ZINC000069656308 382686793 /nfs/dbraw/zinc/68/67/93/382686793.db2.gz WBXIKXADNSZDTL-ZDUSSCGKSA-N 1 1 317.393 -0.086 50 30 DBEAMO Cn1c(NC[C@H]2CC[N@H+](C3CC3)C2)c(C#N)c(=O)n(C)c1=O ZINC000044933852 378042191 /nfs/dbraw/zinc/04/21/91/378042191.db2.gz HQGLECVKSOARNS-SNVBAGLBSA-N 1 1 303.366 -0.148 50 30 DBEAMO Cn1c(N[C@H]2CC[N@H+]3CCCC[C@@H]23)c(C#N)c(=O)n(C)c1=O ZINC000229399232 382645239 /nfs/dbraw/zinc/64/52/39/382645239.db2.gz IIRQVOYTXNPKFJ-RYUDHWBXSA-N 1 1 303.366 -0.006 50 30 DBEAMO Cn1c(N2CCC[C@@H]3C[N@@H+](C)CC[C@H]32)c(C#N)c(=O)n(C)c1=O ZINC000245339429 392163509 /nfs/dbraw/zinc/16/35/09/392163509.db2.gz SQWOUHORTCAFCS-DGCLKSJQSA-N 1 1 317.393 -0.124 50 30 DBEAMO Cn1c(N2CCC[C@H]3C[N@@H+](C)CC[C@@H]32)c(C#N)c(=O)n(C)c1=O ZINC000096481048 290240021 /nfs/dbraw/zinc/24/00/21/290240021.db2.gz SQWOUHORTCAFCS-AAEUAGOBSA-N 1 1 317.393 -0.124 50 30 DBEAMO OCC#Cc1ccc(C[N@H+]2C[C@H](O)[C@@H](N3CCOCC3)C2)s1 ZINC000019300217 182114451 /nfs/dbraw/zinc/11/44/51/182114451.db2.gz BMRZOSLKEYAYJF-HOTGVXAUSA-N 1 1 322.430 -0.031 50 30 DBEAMO C=CCCCS(=O)(=O)N(C)CC(=O)N1CC[NH+](C)CC1 ZINC000874433560 677459196 /nfs/dbraw/zinc/45/91/96/677459196.db2.gz MINVCNUWGYAYDM-UHFFFAOYSA-N 1 1 303.428 -0.012 50 30 DBEAMO Cn1c(N2CCC[C@H]3C[N@@H+](C)CC[C@H]32)c(C#N)c(=O)n(C)c1=O ZINC000195542270 283095034 /nfs/dbraw/zinc/09/50/34/283095034.db2.gz SQWOUHORTCAFCS-WCQYABFASA-N 1 1 317.393 -0.124 50 30 DBEAMO C=CCNC(=O)[C@@H](C)[N@@H+]1CCC[C@H](CNS(N)(=O)=O)C1 ZINC000069420199 382680723 /nfs/dbraw/zinc/68/07/23/382680723.db2.gz BTOUUXVAZXHTEP-GHMZBOCLSA-N 1 1 304.416 -0.818 50 30 DBEAMO C=CCNC(=O)[C@@H](C)[N@H+]1CCC[C@H](CNS(N)(=O)=O)C1 ZINC000069420199 382680725 /nfs/dbraw/zinc/68/07/25/382680725.db2.gz BTOUUXVAZXHTEP-GHMZBOCLSA-N 1 1 304.416 -0.818 50 30 DBEAMO C=CCN1C(=O)NC(=O)C(=C(C)NCCN2CC[NH2+]CC2)C1=O ZINC000101065770 393497827 /nfs/dbraw/zinc/49/78/27/393497827.db2.gz BYKKESRJJXNMFE-VAWYXSNFSA-N 1 1 321.381 -0.980 50 30 DBEAMO CCOCC[NH+]1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1 ZINC000069656034 273698495 /nfs/dbraw/zinc/69/84/95/273698495.db2.gz OYHPMHSZSPKPGC-UHFFFAOYSA-N 1 1 321.381 -0.886 50 30 DBEAMO N#Cc1c[nH]nc1NC(=O)C(=O)NCCC[NH+]1CCOCC1 ZINC000020676600 182242995 /nfs/dbraw/zinc/24/29/95/182242995.db2.gz WCEQXEJUGQKEPV-UHFFFAOYSA-N 1 1 306.326 -0.942 50 30 DBEAMO Cn1c(NC[C@@H]2CC[N@H+](C3CC3)C2)c(C#N)c(=O)n(C)c1=O ZINC000044933849 378042176 /nfs/dbraw/zinc/04/21/76/378042176.db2.gz HQGLECVKSOARNS-JTQLQIEISA-N 1 1 303.366 -0.148 50 30 DBEAMO Cn1c(N[C@H]2CC[N@H+]3CCCC[C@H]23)c(C#N)c(=O)n(C)c1=O ZINC000044943965 378044019 /nfs/dbraw/zinc/04/40/19/378044019.db2.gz IIRQVOYTXNPKFJ-NWDGAFQWSA-N 1 1 303.366 -0.006 50 30 DBEAMO CC(=O)C[N+](=O)[N-]OCN(CON=[N+](O)CC(C)=O)[N+](=O)[O-] ZINC000225429443 379755798 /nfs/dbraw/zinc/75/57/98/379755798.db2.gz LAECASJQBIRFMB-UHFFFAOYSA-N 1 1 324.250 -0.856 50 30 DBEAMO CC(=O)N1CCN([C@@H]2C[N@@H+](CC(=O)NCC#N)C[C@H]2C)CC1 ZINC000107058371 382380336 /nfs/dbraw/zinc/38/03/36/382380336.db2.gz IVHBOVWBRIETCC-TZMCWYRMSA-N 1 1 307.398 -0.889 50 30 DBEAMO CC(=O)N1CCN([C@@H]2C[N@H+](CC(=O)NCC#N)C[C@H]2C)CC1 ZINC000107058371 382380344 /nfs/dbraw/zinc/38/03/44/382380344.db2.gz IVHBOVWBRIETCC-TZMCWYRMSA-N 1 1 307.398 -0.889 50 30 DBEAMO Cn1c2nc(N3CC[NH+](C)CC3)n(CCC#N)c2c(=O)[nH]c1=O ZINC000006208954 181319974 /nfs/dbraw/zinc/31/99/74/181319974.db2.gz BITXOMXXNDWAMZ-UHFFFAOYSA-N 1 1 317.353 -0.911 50 30 DBEAMO N#CCCn1ncc2c1ncnc2N1CC[NH+](CCO)CC1 ZINC000097200199 374759106 /nfs/dbraw/zinc/75/91/06/374759106.db2.gz GZUINFHLRJMDTG-UHFFFAOYSA-N 1 1 301.354 -0.146 50 30 DBEAMO C=CCN(CC=C)C(=O)CN1CC[NH2+][C@H]2CS(=O)(=O)C[C@H]21 ZINC000065375802 184331075 /nfs/dbraw/zinc/33/10/75/184331075.db2.gz OEQOJXWDRFTCHR-QWHCGFSZSA-N 1 1 313.423 -0.742 50 30 DBEAMO COCC[N@H+]1CC[C@@H](CNc2c(C#N)c(=O)n(C)c(=O)n2C)C1 ZINC000071841031 382696402 /nfs/dbraw/zinc/69/64/02/382696402.db2.gz FUFCYYLBQINEOU-NSHDSACASA-N 1 1 321.381 -0.664 50 30 DBEAMO Cn1c(N[C@@H]2CC[N@H+]3CCCC[C@H]23)c(C#N)c(=O)n(C)c1=O ZINC000044943961 378043637 /nfs/dbraw/zinc/04/36/37/378043637.db2.gz IIRQVOYTXNPKFJ-VXGBXAGGSA-N 1 1 303.366 -0.006 50 30 DBEAMO CC(=O)N1CCN([C@H]2C[N@@H+](CC(=O)NCC#N)C[C@@H]2C)CC1 ZINC000076055924 380111468 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