smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@H+](CC(=O)NNC(=O)C1CC1)Cc1ccc(-c2nn[nH]n2)cc1 ZINC000736782520 944890579 /nfs/dbraw/zinc/89/05/79/944890579.db2.gz BVPNNKBMHCGLNM-UHFFFAOYSA-N 1 2 329.364 -0.144 20 50 EBGDLO C[N@@H+](CC(=O)NNC(=O)C1CC1)Cc1ccc(-c2nn[nH]n2)cc1 ZINC000736782520 944890587 /nfs/dbraw/zinc/89/05/87/944890587.db2.gz BVPNNKBMHCGLNM-UHFFFAOYSA-N 1 2 329.364 -0.144 20 50 EBGDLO C[N@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)[C@@H]1CCOC1 ZINC000825892060 607922581 /nfs/dbraw/zinc/92/25/81/607922581.db2.gz DLTRFPPVXMRROD-GFCCVEGCSA-N 1 2 345.363 -0.652 20 50 EBGDLO C[N@@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)[C@@H]1CCOC1 ZINC000825892060 607922582 /nfs/dbraw/zinc/92/25/82/607922582.db2.gz DLTRFPPVXMRROD-GFCCVEGCSA-N 1 2 345.363 -0.652 20 50 EBGDLO O=C(C[N@H+]1CCC[C@@H](O)C1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822996479 946253258 /nfs/dbraw/zinc/25/32/58/946253258.db2.gz FDTPPZCBJVUABP-GFCCVEGCSA-N 1 2 345.363 -0.916 20 50 EBGDLO O=C(C[N@@H+]1CCC[C@@H](O)C1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822996479 946253266 /nfs/dbraw/zinc/25/32/66/946253266.db2.gz FDTPPZCBJVUABP-GFCCVEGCSA-N 1 2 345.363 -0.916 20 50 EBGDLO O=C(C[N@H+]1CCC[C@@H](O)C1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000822997415 946257966 /nfs/dbraw/zinc/25/79/66/946257966.db2.gz QPONGDZGAWNSEX-GFCCVEGCSA-N 1 2 345.363 -0.916 20 50 EBGDLO O=C(C[N@@H+]1CCC[C@@H](O)C1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000822997415 946257975 /nfs/dbraw/zinc/25/79/75/946257975.db2.gz QPONGDZGAWNSEX-GFCCVEGCSA-N 1 2 345.363 -0.916 20 50 EBGDLO C#CC[N@H+]1CCC[C@H]1C(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000735381582 944642526 /nfs/dbraw/zinc/64/25/26/944642526.db2.gz NLNVTXALYXJNQY-ZDUSSCGKSA-N 1 2 339.359 -0.275 20 50 EBGDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000735381582 944642535 /nfs/dbraw/zinc/64/25/35/944642535.db2.gz NLNVTXALYXJNQY-ZDUSSCGKSA-N 1 2 339.359 -0.275 20 50 EBGDLO C#CC[N@H+]1CCC[C@H]1C(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000735380074 944643013 /nfs/dbraw/zinc/64/30/13/944643013.db2.gz BZSVHCMCVVCHJC-ZDUSSCGKSA-N 1 2 339.359 -0.275 20 50 EBGDLO C#CC[N@@H+]1CCC[C@H]1C(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000735380074 944643022 /nfs/dbraw/zinc/64/30/22/944643022.db2.gz BZSVHCMCVVCHJC-ZDUSSCGKSA-N 1 2 339.359 -0.275 20 50 EBGDLO COCC[N@H+](C)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000821688981 945815988 /nfs/dbraw/zinc/81/59/88/945815988.db2.gz GOBFJQHEUGZCNZ-UHFFFAOYSA-N 1 2 333.352 -0.794 20 50 EBGDLO COCC[N@@H+](C)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000821688981 945815997 /nfs/dbraw/zinc/81/59/97/945815997.db2.gz GOBFJQHEUGZCNZ-UHFFFAOYSA-N 1 2 333.352 -0.794 20 50 EBGDLO CO[C@@H]1CC[N@H+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C1 ZINC000821697873 945831389 /nfs/dbraw/zinc/83/13/89/945831389.db2.gz VCFJSMRVAMBDIP-GFCCVEGCSA-N 1 2 345.363 -0.652 20 50 EBGDLO CO[C@@H]1CC[N@@H+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C1 ZINC000821697873 945831399 /nfs/dbraw/zinc/83/13/99/945831399.db2.gz VCFJSMRVAMBDIP-GFCCVEGCSA-N 1 2 345.363 -0.652 20 50 EBGDLO C[N@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)[C@H]1CCOC1 ZINC000825892061 607922715 /nfs/dbraw/zinc/92/27/15/607922715.db2.gz DLTRFPPVXMRROD-LBPRGKRZSA-N 1 2 345.363 -0.652 20 50 EBGDLO C[N@@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)[C@H]1CCOC1 ZINC000825892061 607922716 /nfs/dbraw/zinc/92/27/16/607922716.db2.gz DLTRFPPVXMRROD-LBPRGKRZSA-N 1 2 345.363 -0.652 20 50 EBGDLO O=C(C[N@H+]1CCC[C@H](O)C1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000822997417 946255923 /nfs/dbraw/zinc/25/59/23/946255923.db2.gz QPONGDZGAWNSEX-LBPRGKRZSA-N 1 2 345.363 -0.916 20 50 EBGDLO O=C(C[N@@H+]1CCC[C@H](O)C1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000822997417 946255936 /nfs/dbraw/zinc/25/59/36/946255936.db2.gz QPONGDZGAWNSEX-LBPRGKRZSA-N 1 2 345.363 -0.916 20 50 EBGDLO O=C(C[N@H+]1CC=CCC1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826410152 948246110 /nfs/dbraw/zinc/24/61/10/948246110.db2.gz DQFNOEIGDFNGRR-UHFFFAOYSA-N 1 2 327.348 -0.110 20 50 EBGDLO O=C(C[N@@H+]1CC=CCC1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826410152 948246118 /nfs/dbraw/zinc/24/61/18/948246118.db2.gz DQFNOEIGDFNGRR-UHFFFAOYSA-N 1 2 327.348 -0.110 20 50 EBGDLO C[C@H](C[NH+]1CCOCC1)C(=O)NN=Cc1ccc(-c2nn[nH]n2)o1 ZINC000820261307 945401445 /nfs/dbraw/zinc/40/14/45/945401445.db2.gz MKTZZMTZXKQUEQ-SNVBAGLBSA-N 1 2 333.352 -0.122 20 50 EBGDLO O=C(COc1ccc(-c2nn[nH]n2)cc1)NNC(=O)Cn1cc[nH+]c1 ZINC000823037392 946288855 /nfs/dbraw/zinc/28/88/55/946288855.db2.gz WUOZXEINOWVETC-UHFFFAOYSA-N 1 2 342.319 -0.710 20 50 EBGDLO CCOCC[N@H+](C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825594800 608268751 /nfs/dbraw/zinc/26/87/51/608268751.db2.gz QWGYKRZORDLAMC-UHFFFAOYSA-N 1 2 347.379 -0.404 20 50 EBGDLO CCOCC[N@@H+](C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825594800 608268752 /nfs/dbraw/zinc/26/87/52/608268752.db2.gz QWGYKRZORDLAMC-UHFFFAOYSA-N 1 2 347.379 -0.404 20 50 EBGDLO O=C(NCCn1cc[nH+]c1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000738094220 945187307 /nfs/dbraw/zinc/18/73/07/945187307.db2.gz DPCUUYIPSXAOBR-UHFFFAOYSA-N 1 2 341.335 -0.293 20 50 EBGDLO C[N@H+](CC(=O)NNC(=O)C1CC1)Cc1cccc(-c2nn[nH]n2)c1 ZINC000736784556 944891660 /nfs/dbraw/zinc/89/16/60/944891660.db2.gz VGLURIVOBYZSHD-UHFFFAOYSA-N 1 2 329.364 -0.144 20 50 EBGDLO C[N@@H+](CC(=O)NNC(=O)C1CC1)Cc1cccc(-c2nn[nH]n2)c1 ZINC000736784556 944891666 /nfs/dbraw/zinc/89/16/66/944891666.db2.gz VGLURIVOBYZSHD-UHFFFAOYSA-N 1 2 329.364 -0.144 20 50 EBGDLO C#CC[N@@H+](CC)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000819697325 945271894 /nfs/dbraw/zinc/27/18/94/945271894.db2.gz ARHXITSJRDXEJX-UHFFFAOYSA-N 1 2 327.348 -0.417 20 50 EBGDLO C#CC[N@H+](CC)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000819697325 945271901 /nfs/dbraw/zinc/27/19/01/945271901.db2.gz ARHXITSJRDXEJX-UHFFFAOYSA-N 1 2 327.348 -0.417 20 50 EBGDLO CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@H]2C[N@H+](C)CCO2)o1 ZINC000820202054 945375919 /nfs/dbraw/zinc/37/59/19/945375919.db2.gz FDTJSUDYAUBEKN-MRVPVSSYSA-N 1 2 336.356 -0.248 20 50 EBGDLO CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@H]2C[N@@H+](C)CCO2)o1 ZINC000820202054 945375931 /nfs/dbraw/zinc/37/59/31/945375931.db2.gz FDTJSUDYAUBEKN-MRVPVSSYSA-N 1 2 336.356 -0.248 20 50 EBGDLO CCOCC[N@H+](C)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000825595300 608268423 /nfs/dbraw/zinc/26/84/23/608268423.db2.gz XMIOZDITLGKWPI-UHFFFAOYSA-N 1 2 347.379 -0.404 20 50 EBGDLO CCOCC[N@@H+](C)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000825595300 608268424 /nfs/dbraw/zinc/26/84/24/608268424.db2.gz XMIOZDITLGKWPI-UHFFFAOYSA-N 1 2 347.379 -0.404 20 50 EBGDLO C[N@@H+]1CCO[C@H](CNC(=O)NNc2cccc(-c3nn[nH]n3)c2)C1 ZINC000736867148 944904112 /nfs/dbraw/zinc/90/41/12/944904112.db2.gz JNLOKGQPZFOKOU-GFCCVEGCSA-N 1 2 332.368 -0.177 20 50 EBGDLO C[N@H+]1CCO[C@H](CNC(=O)NNc2cccc(-c3nn[nH]n3)c2)C1 ZINC000736867148 944904119 /nfs/dbraw/zinc/90/41/19/944904119.db2.gz JNLOKGQPZFOKOU-GFCCVEGCSA-N 1 2 332.368 -0.177 20 50 EBGDLO CO[C@@H]1CC[N@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000821697861 945831241 /nfs/dbraw/zinc/83/12/41/945831241.db2.gz UTAUYNXEHWWXNW-GFCCVEGCSA-N 1 2 345.363 -0.652 20 50 EBGDLO CO[C@@H]1CC[N@@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000821697861 945831256 /nfs/dbraw/zinc/83/12/56/945831256.db2.gz UTAUYNXEHWWXNW-GFCCVEGCSA-N 1 2 345.363 -0.652 20 50 EBGDLO C[N@@H+]1CCO[C@@H](CNC(=O)NNc2cccc(-c3nn[nH]n3)c2)C1 ZINC000736867151 944903782 /nfs/dbraw/zinc/90/37/82/944903782.db2.gz JNLOKGQPZFOKOU-LBPRGKRZSA-N 1 2 332.368 -0.177 20 50 EBGDLO C[N@H+]1CCO[C@@H](CNC(=O)NNc2cccc(-c3nn[nH]n3)c2)C1 ZINC000736867151 944903792 /nfs/dbraw/zinc/90/37/92/944903792.db2.gz JNLOKGQPZFOKOU-LBPRGKRZSA-N 1 2 332.368 -0.177 20 50 EBGDLO C#CC[N@@H+](CC)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000819698180 945272821 /nfs/dbraw/zinc/27/28/21/945272821.db2.gz UDJBZLNJXBETGX-UHFFFAOYSA-N 1 2 327.348 -0.417 20 50 EBGDLO C#CC[N@H+](CC)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000819698180 945272828 /nfs/dbraw/zinc/27/28/28/945272828.db2.gz UDJBZLNJXBETGX-UHFFFAOYSA-N 1 2 327.348 -0.417 20 50 EBGDLO COCC[N@H+](C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000821688922 945817424 /nfs/dbraw/zinc/81/74/24/945817424.db2.gz CTGQESQCWIXZHX-UHFFFAOYSA-N 1 2 333.352 -0.794 20 50 EBGDLO COCC[N@@H+](C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000821688922 945817433 /nfs/dbraw/zinc/81/74/33/945817433.db2.gz CTGQESQCWIXZHX-UHFFFAOYSA-N 1 2 333.352 -0.794 20 50 EBGDLO CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@@H]2C[N@H+](C)CCO2)o1 ZINC000820202058 945375733 /nfs/dbraw/zinc/37/57/33/945375733.db2.gz FDTJSUDYAUBEKN-QMMMGPOBSA-N 1 2 336.356 -0.248 20 50 EBGDLO CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@@H]2C[N@@H+](C)CCO2)o1 ZINC000820202058 945375742 /nfs/dbraw/zinc/37/57/42/945375742.db2.gz FDTJSUDYAUBEKN-QMMMGPOBSA-N 1 2 336.356 -0.248 20 50 EBGDLO CO[C@H]1CC[N@H+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C1 ZINC000821697874 945831122 /nfs/dbraw/zinc/83/11/22/945831122.db2.gz VCFJSMRVAMBDIP-LBPRGKRZSA-N 1 2 345.363 -0.652 20 50 EBGDLO CO[C@H]1CC[N@@H+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C1 ZINC000821697874 945831129 /nfs/dbraw/zinc/83/11/29/945831129.db2.gz VCFJSMRVAMBDIP-LBPRGKRZSA-N 1 2 345.363 -0.652 20 50 EBGDLO O=C(C[N@H+]1CC=CCC1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000826410098 948246004 /nfs/dbraw/zinc/24/60/04/948246004.db2.gz BAGIWUJTDUNBMA-UHFFFAOYSA-N 1 2 327.348 -0.110 20 50 EBGDLO O=C(C[N@@H+]1CC=CCC1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000826410098 948246014 /nfs/dbraw/zinc/24/60/14/948246014.db2.gz BAGIWUJTDUNBMA-UHFFFAOYSA-N 1 2 327.348 -0.110 20 50 EBGDLO O=C(C[NH+]1CCC(O)CC1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000822992702 946251085 /nfs/dbraw/zinc/25/10/85/946251085.db2.gz LSAOOAWDKZHDAI-UHFFFAOYSA-N 1 2 345.363 -0.916 20 50 EBGDLO O=C(C[N@H+](CCO)C1CC1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826409863 607921790 /nfs/dbraw/zinc/92/17/90/607921790.db2.gz RTMRSPYUOCMJGR-UHFFFAOYSA-N 1 2 345.363 -0.916 20 50 EBGDLO CO[C@H]1CC[N@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000821697862 945829367 /nfs/dbraw/zinc/82/93/67/945829367.db2.gz UTAUYNXEHWWXNW-LBPRGKRZSA-N 1 2 345.363 -0.652 20 50 EBGDLO CO[C@H]1CC[N@@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000821697862 945829383 /nfs/dbraw/zinc/82/93/83/945829383.db2.gz UTAUYNXEHWWXNW-LBPRGKRZSA-N 1 2 345.363 -0.652 20 50 EBGDLO O=C(CCn1cc[nH+]c1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000737864452 945141313 /nfs/dbraw/zinc/14/13/13/945141313.db2.gz XFEDRUWYNVMSGL-UHFFFAOYSA-N 1 2 326.320 -0.086 20 50 EBGDLO C[C@@H](C[NH+]1CCOCC1)C(=O)NN=Cc1ccc(-c2nn[nH]n2)o1 ZINC000820261305 945402140 /nfs/dbraw/zinc/40/21/40/945402140.db2.gz MKTZZMTZXKQUEQ-JTQLQIEISA-N 1 2 333.352 -0.122 20 50 EBGDLO O=C(C[NH+]1CCC(O)CC1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822993929 946253751 /nfs/dbraw/zinc/25/37/51/946253751.db2.gz ZGLFORVHYXMUON-UHFFFAOYSA-N 1 2 345.363 -0.916 20 50 EBGDLO O=C(C[N@H+]1CCC[C@H](O)C1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822996481 946254901 /nfs/dbraw/zinc/25/49/01/946254901.db2.gz FDTPPZCBJVUABP-LBPRGKRZSA-N 1 2 345.363 -0.916 20 50 EBGDLO O=C(C[N@@H+]1CCC[C@H](O)C1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822996481 946254909 /nfs/dbraw/zinc/25/49/09/946254909.db2.gz FDTPPZCBJVUABP-LBPRGKRZSA-N 1 2 345.363 -0.916 20 50 EBGDLO