smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[NH+](C(C)C)[C@@H]1CC[C@@H](C)[NH2+]C1 669382238 538445665 /nfs/dbraw/zinc/44/56/65/538445665.db2.gz JKSAATCXUDHZEM-VXGBXAGGSA-N 2 2 198.354 2.246 50 0 AEAALP CC(C)[NH+](C(C)C)[C@H]1CC[C@H](C)[NH2+]C1 669382237 538445834 /nfs/dbraw/zinc/44/58/34/538445834.db2.gz JKSAATCXUDHZEM-RYUDHWBXSA-N 2 2 198.354 2.246 50 0 AEAALP CC(C)[NH+](C(C)C)[C@H]1CC[C@@H](C)[NH2+]C1 669382235 538445885 /nfs/dbraw/zinc/44/58/85/538445885.db2.gz JKSAATCXUDHZEM-NEPJUHHUSA-N 2 2 198.354 2.246 50 0 AEAALP CC(C)[NH+](C(C)C)[C@@H]1CC[C@H](C)[NH2+]C1 669382236 538445890 /nfs/dbraw/zinc/44/58/90/538445890.db2.gz JKSAATCXUDHZEM-NWDGAFQWSA-N 2 2 198.354 2.246 50 0 AEAALP C[NH+](C)CC[NH2+]C1CCCCCCC1 19635890 343057670 /nfs/dbraw/zinc/05/76/70/343057670.db2.gz CCZKYXAEYPUZFT-UHFFFAOYSA-N 2 2 198.354 2.251 50 0 AEAALP CC[C@H]1CCCC[N@@H+]1C[C@@H]1CCC[NH2+]1 37083510 343159236 /nfs/dbraw/zinc/15/92/36/343159236.db2.gz FCJGOADSNIRJKH-RYUDHWBXSA-N 2 2 196.338 2.003 50 0 AEAALP CC[C@H]1CCCC[N@H+]1C[C@@H]1CCC[NH2+]1 37083510 343159237 /nfs/dbraw/zinc/15/92/37/343159237.db2.gz FCJGOADSNIRJKH-RYUDHWBXSA-N 2 2 196.338 2.003 50 0 AEAALP CC[C@@H]1CCCC[N@@H+]1C[C@@H]1CCC[NH2+]1 37083509 343159240 /nfs/dbraw/zinc/15/92/40/343159240.db2.gz FCJGOADSNIRJKH-NWDGAFQWSA-N 2 2 196.338 2.003 50 0 AEAALP CC[C@H]1CCCC[N@@H+]1[C@@H]1CCC[NH2+]C1 37246901 343164441 /nfs/dbraw/zinc/16/44/41/343164441.db2.gz BRUXPGUKBGQGAT-NWDGAFQWSA-N 2 2 196.338 2.003 50 0 AEAALP CC[C@H]1CCCC[N@H+]1[C@@H]1CCC[NH2+]C1 37246901 343164442 /nfs/dbraw/zinc/16/44/42/343164442.db2.gz BRUXPGUKBGQGAT-NWDGAFQWSA-N 2 2 196.338 2.003 50 0 AEAALP C1CCC[NH+](CC[NH2+]C2CCC2)CC1 44481897 166089930 /nfs/dbraw/zinc/08/99/30/166089930.db2.gz SLBCWBMAPLZPQK-UHFFFAOYSA-N 2 2 196.338 2.005 50 0 in-vitro AEAALP C1CC[NH+](CC[NH2+]C2CCCC2)CC1 97150299 166092634 /nfs/dbraw/zinc/09/26/34/166092634.db2.gz BPHNPXBUMZUJLG-UHFFFAOYSA-N 2 2 196.338 2.005 50 0 AEAALP CC[N@@H+](C1CCCCC1)[C@@H]1CC[NH2+]C1 42783315 167154070 /nfs/dbraw/zinc/15/40/70/167154070.db2.gz KBODESKUOZBMPC-GFCCVEGCSA-N 2 2 196.338 2.003 50 0 AEAALP CC[N@H+](C1CCCCC1)[C@@H]1CC[NH2+]C1 42783315 167154073 /nfs/dbraw/zinc/15/40/73/167154073.db2.gz KBODESKUOZBMPC-GFCCVEGCSA-N 2 2 196.338 2.003 50 0 AEAALP CC[N@@H+](C1CCCCC1)[C@H]1CC[NH2+]C1 42783316 167154477 /nfs/dbraw/zinc/15/44/77/167154477.db2.gz KBODESKUOZBMPC-LBPRGKRZSA-N 2 2 196.338 2.003 50 0 AEAALP CC[N@H+](C1CCCCC1)[C@H]1CC[NH2+]C1 42783316 167154479 /nfs/dbraw/zinc/15/44/79/167154479.db2.gz KBODESKUOZBMPC-LBPRGKRZSA-N 2 2 196.338 2.003 50 0 AEAALP CC[NH+](CC)CC[NH2+]C1CCCCC1 19365595 167166851 /nfs/dbraw/zinc/16/68/51/167166851.db2.gz PRRMLKSVHIYPDE-UHFFFAOYSA-N 2 2 198.354 2.251 50 0 AEAALP CC[NH+](CC)[C@H](C[NH3+])c1ccsc1 22173553 167173248 /nfs/dbraw/zinc/17/32/48/167173248.db2.gz LMACEHBBGMXZMU-SNVBAGLBSA-N 2 2 198.335 2.090 50 0 AEAALP CC[NH+](CC)[C@H](C[NH3+])c1cccs1 19795689 167173368 /nfs/dbraw/zinc/17/33/68/167173368.db2.gz BXFPJJOOGWGYJZ-SECBINFHSA-N 2 2 198.335 2.090 50 0 AEAALP CC[NH+](CC)c1ccc(CC[NH3+])cc1 11755872 167173431 /nfs/dbraw/zinc/17/34/31/167173431.db2.gz CVTJQHIPOJCVSQ-UHFFFAOYSA-N 2 2 192.306 2.034 50 0 AEAALP CC[NH+](CC)[C@H](C[NH3+])c1ccccc1 95483746 167173901 /nfs/dbraw/zinc/17/39/01/167173901.db2.gz ZXCVEIVPQIPKIO-GFCCVEGCSA-N 2 2 192.306 2.028 50 0 AEAALP [NH3+][C@@H]1CCC[N@@H+](C2CCCCCC2)C1 19735497 169252365 /nfs/dbraw/zinc/25/23/65/169252365.db2.gz COVKJYPACMRCGA-LLVKDONJSA-N 2 2 196.338 2.132 50 0 in-vitro AEAALP [NH3+][C@@H]1CCC[N@H+](C2CCCCCC2)C1 19735497 169252367 /nfs/dbraw/zinc/25/23/67/169252367.db2.gz COVKJYPACMRCGA-LLVKDONJSA-N 2 2 196.338 2.132 50 0 in-vitro AEAALP [NH3+][C@H]1CCC[N@@H+](C2CCCCCC2)C1 19735498 169272763 /nfs/dbraw/zinc/27/27/63/169272763.db2.gz COVKJYPACMRCGA-NSHDSACASA-N 2 2 196.338 2.132 50 0 in-vitro AEAALP [NH3+][C@H]1CCC[N@H+](C2CCCCCC2)C1 19735498 169272764 /nfs/dbraw/zinc/27/27/64/169272764.db2.gz COVKJYPACMRCGA-NSHDSACASA-N 2 2 196.338 2.132 50 0 in-vitro AEAALP CC[NH+](CC)[C@@H](C[NH3+])c1cccs1 19795687 171036137 /nfs/dbraw/zinc/03/61/37/171036137.db2.gz BXFPJJOOGWGYJZ-VIFPVBQESA-N 2 2 198.335 2.090 50 0 AEAALP CC[NH+](CC)[C@@H](C[NH3+])c1ccsc1 22173550 171042193 /nfs/dbraw/zinc/04/21/93/171042193.db2.gz LMACEHBBGMXZMU-JTQLQIEISA-N 2 2 198.335 2.090 50 0 AEAALP CC[NH+](CC)[C@@H](C[NH3+])c1ccccc1 95483745 171136003 /nfs/dbraw/zinc/13/60/03/171136003.db2.gz ZXCVEIVPQIPKIO-LBPRGKRZSA-N 2 2 192.306 2.028 50 0 AEAALP COC(=[NH2+])CCCCCC(=[NH2+])OC 100029038 171143400 /nfs/dbraw/zinc/14/34/00/171143400.db2.gz LRPQMNYCTSPGCX-UHFFFAOYSA-N 2 2 186.255 2.184 50 0 in-vitro AEAALP CCC1CCC([NH2+]CC[NH+](C)C)CC1 19609077 343057643 /nfs/dbraw/zinc/05/76/43/343057643.db2.gz JGLANXWHHNQXQC-UHFFFAOYSA-N 2 2 198.354 2.106 50 0 AEAALP C[N@H+](C[C@H]1CCC[NH2+]1)C1CCCCC1 20073146 343066626 /nfs/dbraw/zinc/06/66/26/343066626.db2.gz KZPKUUYAVVQCJN-LLVKDONJSA-N 2 2 196.338 2.003 50 0 AEAALP C[N@@H+](C[C@H]1CCC[NH2+]1)C1CCCCC1 20073146 343066627 /nfs/dbraw/zinc/06/66/27/343066627.db2.gz KZPKUUYAVVQCJN-LLVKDONJSA-N 2 2 196.338 2.003 50 0 AEAALP C[N@H+](C[C@@H]1CCC[NH2+]1)C1CCCCC1 20073144 343066755 /nfs/dbraw/zinc/06/67/55/343066755.db2.gz KZPKUUYAVVQCJN-NSHDSACASA-N 2 2 196.338 2.003 50 0 AEAALP C[N@@H+](C[C@@H]1CCC[NH2+]1)C1CCCCC1 20073144 343066757 /nfs/dbraw/zinc/06/67/57/343066757.db2.gz KZPKUUYAVVQCJN-NSHDSACASA-N 2 2 196.338 2.003 50 0 AEAALP C[C@H]1CCC[C@@H](C)[N@@H+]1C[C@@H]1CCC[NH2+]1 20073879 343066823 /nfs/dbraw/zinc/06/68/23/343066823.db2.gz IKSMAKBWWFHGQO-TUAOUCFPSA-N 2 2 196.338 2.001 50 0 in-vitro AEAALP C[C@H]1CCC[C@@H](C)[N@H+]1C[C@@H]1CCC[NH2+]1 20073879 343066824 /nfs/dbraw/zinc/06/68/24/343066824.db2.gz IKSMAKBWWFHGQO-TUAOUCFPSA-N 2 2 196.338 2.001 50 0 in-vitro AEAALP C[C@H]1CCC[C@@H](C)[N@@H+]1C[C@H]1CCC[NH2+]1 34792258 343125186 /nfs/dbraw/zinc/12/51/86/343125186.db2.gz IKSMAKBWWFHGQO-GRYCIOLGSA-N 2 2 196.338 2.001 50 0 in-vitro AEAALP C[C@H]1CCC[C@@H](C)[N@H+]1C[C@H]1CCC[NH2+]1 34792258 343125188 /nfs/dbraw/zinc/12/51/88/343125188.db2.gz IKSMAKBWWFHGQO-GRYCIOLGSA-N 2 2 196.338 2.001 50 0 in-vitro AEAALP CC[C@@H]1CCCC[N@H+]1C[C@@H]1CCC[NH2+]1 37083509 343159242 /nfs/dbraw/zinc/15/92/42/343159242.db2.gz FCJGOADSNIRJKH-NWDGAFQWSA-N 2 2 196.338 2.003 50 0 AEAALP CC[C@@H]1CCCC[N@@H+]1[C@@H]1CCC[NH2+]C1 37246899 343164202 /nfs/dbraw/zinc/16/42/02/343164202.db2.gz BRUXPGUKBGQGAT-VXGBXAGGSA-N 2 2 196.338 2.003 50 0 AEAALP CC[C@@H]1CCCC[N@H+]1[C@@H]1CCC[NH2+]C1 37246899 343164205 /nfs/dbraw/zinc/16/42/05/343164205.db2.gz BRUXPGUKBGQGAT-VXGBXAGGSA-N 2 2 196.338 2.003 50 0 AEAALP C[N@H+](C1CCCCC1)[C@@H]1CCC[NH2+]C1 37246775 343164225 /nfs/dbraw/zinc/16/42/25/343164225.db2.gz KYVIWCAXQJCYPZ-GFCCVEGCSA-N 2 2 196.338 2.003 50 0 AEAALP C[N@@H+](C1CCCCC1)[C@@H]1CCC[NH2+]C1 37246775 343164228 /nfs/dbraw/zinc/16/42/28/343164228.db2.gz KYVIWCAXQJCYPZ-GFCCVEGCSA-N 2 2 196.338 2.003 50 0 AEAALP C[N@H+](C1CCCCC1)[C@H]1CCC[NH2+]C1 37246777 343164242 /nfs/dbraw/zinc/16/42/42/343164242.db2.gz KYVIWCAXQJCYPZ-LBPRGKRZSA-N 2 2 196.338 2.003 50 0 AEAALP C[N@@H+](C1CCCCC1)[C@H]1CCC[NH2+]C1 37246777 343164244 /nfs/dbraw/zinc/16/42/44/343164244.db2.gz KYVIWCAXQJCYPZ-LBPRGKRZSA-N 2 2 196.338 2.003 50 0 AEAALP CC[C@H]1CCCC[N@@H+]1C[C@H]1CCC[NH2+]1 227648401 344541681 /nfs/dbraw/zinc/54/16/81/344541681.db2.gz FCJGOADSNIRJKH-NEPJUHHUSA-N 2 2 196.338 2.003 50 0 AEAALP CC[C@H]1CCCC[N@H+]1C[C@H]1CCC[NH2+]1 227648401 344541682 /nfs/dbraw/zinc/54/16/82/344541682.db2.gz FCJGOADSNIRJKH-NEPJUHHUSA-N 2 2 196.338 2.003 50 0 AEAALP CC[C@@H]1CCCC[N@@H+]1C[C@H]1CCC[NH2+]1 227648398 344541830 /nfs/dbraw/zinc/54/18/30/344541830.db2.gz FCJGOADSNIRJKH-VXGBXAGGSA-N 2 2 196.338 2.003 50 0 AEAALP CC[C@@H]1CCCC[N@H+]1C[C@H]1CCC[NH2+]1 227648398 344541833 /nfs/dbraw/zinc/54/18/33/344541833.db2.gz FCJGOADSNIRJKH-VXGBXAGGSA-N 2 2 196.338 2.003 50 0 AEAALP CC[C@H]1CCCC[N@@H+]1[C@H]1CCC[NH2+]C1 247722550 344826715 /nfs/dbraw/zinc/82/67/15/344826715.db2.gz BRUXPGUKBGQGAT-RYUDHWBXSA-N 2 2 196.338 2.003 50 0 AEAALP CC[C@H]1CCCC[N@H+]1[C@H]1CCC[NH2+]C1 247722550 344826717 /nfs/dbraw/zinc/82/67/17/344826717.db2.gz BRUXPGUKBGQGAT-RYUDHWBXSA-N 2 2 196.338 2.003 50 0 AEAALP CC[C@@H]1CCCC[N@@H+]1[C@H]1CCC[NH2+]C1 247722547 344826758 /nfs/dbraw/zinc/82/67/58/344826758.db2.gz BRUXPGUKBGQGAT-NEPJUHHUSA-N 2 2 196.338 2.003 50 0 AEAALP CC[C@@H]1CCCC[N@H+]1[C@H]1CCC[NH2+]C1 247722547 344826759 /nfs/dbraw/zinc/82/67/59/344826759.db2.gz BRUXPGUKBGQGAT-NEPJUHHUSA-N 2 2 196.338 2.003 50 0 AEAALP