-1-1-1-1CHEMBL2296002CHEMBL25CHEMBL2296002CHEMBL251.311C15H22N2O6326.353113180.160.1263.600.55N2CC(=O)Oc1ccccc1C(=O)O.NCCCC[C@H](N)C(=O)O RDKit 2D 23 22 0 0 0 0 0 0 0 0999 V2000 19.8052 -4.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8040 -5.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5121 -5.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2217 -5.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2189 -4.2722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5103 -3.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5078 -3.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2143 -2.6390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7989 -2.6432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9250 -3.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6343 -4.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3405 -3.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6374 -5.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8792 -5.7264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5882 -5.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2973 -6.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2973 -5.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5882 -4.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2973 -4.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2973 -3.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0106 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0106 -2.0366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0106 -5.3178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 1 0 7 9 2 0 5 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 17 23 1 0 14 15 1 0 15 17 1 0 17 16 2 0 15 18 1 1 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > <chembl_id> CHEMBL2296002 > <chembl_pref_name> NoneInChI=1S/C9H8O4.C6H14N2O2/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;7-4-2-1-3-5(8)6(9)10/h2-5H,1H3,(H,11,12);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1JJBCTCGUOQYZHK-ZSCHJXSPSA-NSmall molecule-1-1100MOL-123.0CHEMBL1697753CHEMBL25CHEMBL1697753CHEMBL251.311C15H22N2O6326.353113180.160.1263.600.55N2CC(=O)Oc1ccccc1C(=O)O.NCCCCC(N)C(=O)O RDKit 2D 23 22 0 0 0 0 0 0 0 0999 V2000 3.1542 2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 3.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 1.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 0.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1958 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1958 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3625 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0208 -0.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -2.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3625 -0.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0208 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3625 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0208 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1958 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 3 1 0 6 7 1 0 7 9 1 0 8 3 1 0 9 10 1 0 10 8 1 0 12 11 1 0 13 11 1 0 14 13 1 0 15 14 1 0 16 12 2 0 17 15 2 0 18 12 1 0 19 11 2 0 20 13 2 0 21 15 1 0 22 19 1 0 23 22 2 0 20 23 1 0 M END > <chembl_id> CHEMBL1697753 > <chembl_pref_name> ASPIRIN DL-LYSINEInChI=1S/C9H8O4.C6H14N2O2/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;7-4-2-1-3-5(8)6(9)10/h2-5H,1H3,(H,11,12);5H,1-4,7-8H2,(H,9,10)JJBCTCGUOQYZHK-UHFFFAOYSA-NSmall moleculeASPIRIN DL-LYSINE100MOL22.0CHEMBL3833404C19H20N2O9420.37420.37CC(=O)Oc1ccccc1C(=O)O.CC(=O)Oc1ccccc1C(=O)O.NC(N)=O RDKit 2D 30 29 0 0 0 0 0 0 0 0999 V2000 0.1071 -7.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 -8.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 -5.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 -5.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 -3.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7051 -7.3146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4061 -9.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7051 -2.8146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1920 -8.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1920 -5.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1070 -2.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 -7.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 -5.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8905 -14.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5915 -14.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8905 -12.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5915 -11.9887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5915 -10.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2924 -14.2386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5915 -16.4887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2925 -9.7386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1896 -14.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1896 -11.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8905 -9.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4886 -14.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4886 -12.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6304 -15.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6304 -16.6761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9294 -14.4261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 -14.4261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 2 0 4 3 1 0 5 4 1 0 6 2 1 0 7 2 2 0 8 5 2 0 9 1 1 0 10 3 1 0 11 5 1 0 12 9 2 0 13 10 2 0 12 13 1 0 15 14 1 0 16 14 2 0 17 16 1 0 18 17 1 0 19 15 1 0 20 15 2 0 21 18 2 0 22 14 1 0 23 16 1 0 24 18 1 0 25 22 2 0 26 23 2 0 25 26 1 0 28 27 2 0 29 27 1 0 30 27 1 0 M END > <chembl_id> CHEMBL3833404 > <chembl_pref_name> CARBASPIRINInChI=1S/2C9H8O4.CH4N2O/c2*1-6(10)13-8-5-3-2-4-7(8)9(11)12;2-1(3)4/h2*2-5H,1H3,(H,11,12);(H4,2,3,4)QABKVYJFABZYAM-UHFFFAOYSA-NSmall moleculeCARBASPIRIN88.8888895511627197265625MOLN02BA15B01AC0822.0CHEMBL3833325CHEMBL3833404CHEMBL3833325CHEMBL3833404C19H18CaN2O9458.44420.37CC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc1ccccc1C(=O)[O-].NC(N)=O.[Ca+2] RDKit 2D 31 29 0 0 0 0 0 0 0 0999 V2000 -1.8332 -6.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 -6.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8332 -5.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 -5.1433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 -4.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4217 -6.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1795 -7.6247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -3.9101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5663 -6.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5663 -5.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8332 -3.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -6.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 -5.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2932 -6.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9767 -6.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2932 -5.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9915 -5.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9915 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7047 -6.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9469 -7.5827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7294 -3.8681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5601 -6.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5601 -5.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2932 -3.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 -6.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 -5.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7907 -5.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7907 -6.2851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5039 -4.9825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1073 -4.9082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7844 -6.4634 0.0000 Ca 0 0 0 0 0 15 0 0 0 0 0 0 2 1 1 0 3 1 2 0 4 3 1 0 5 4 1 0 6 2 1 0 7 2 2 0 8 5 2 0 9 1 1 0 10 3 1 0 11 5 1 0 12 9 2 0 13 10 2 0 12 13 1 0 15 14 1 0 16 14 2 0 17 16 1 0 18 17 1 0 19 15 1 0 20 15 2 0 21 18 2 0 22 14 1 0 23 16 1 0 24 18 1 0 25 22 2 0 26 23 2 0 25 26 1 0 28 27 2 0 29 27 1 0 30 27 1 0 M CHG 3 6 -1 19 -1 31 2 M END > <chembl_id> CHEMBL3833325 > <chembl_pref_name> CARBASPIRIN CALCIUMInChI=1S/2C9H8O4.CH4N2O.Ca/c2*1-6(10)13-8-5-3-2-4-7(8)9(11)12;2-1(3)4;/h2*2-5H,1H3,(H,11,12);(H4,2,3,4);/q;;;+2/p-2VYMUGTALCSPLDM-UHFFFAOYSA-LSmall molecule1CARBASPIRIN CALCIUM88.8888895511627197265625MOL-1-1-1-1CHEMBL350343CHEMBL350343CHEMBL350343CHEMBL3503432.532C16H12O6300.275122300.27-0.0589.900.69N4CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 2.7250 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 -5.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -5.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 -5.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 -6.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 -6.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -7.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -4.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -6.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 -8.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -6.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -5.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 -6.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -8.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -5.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 -4.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -3.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 5 2 0 4 1 1 0 5 4 1 0 6 3 1 0 7 2 1 0 8 7 1 0 9 8 1 0 10 1 2 0 11 6 2 0 12 9 2 0 13 6 1 0 14 2 2 0 15 3 1 0 16 5 1 0 17 7 2 0 18 9 1 0 19 14 1 0 20 22 1 0 21 19 2 0 22 16 2 0 17 21 1 0 20 15 2 0 M END > <chembl_id> CHEMBL350343 > <chembl_pref_name> DIPLOSALSALATEInChI=1S/C16H12O6/c1-10(17)21-14-9-5-3-7-12(14)16(20)22-13-8-4-2-6-11(13)15(18)19/h2-9H,1H3,(H,18,19)DDSFKIFGAPZBSR-UHFFFAOYSA-NSmall molecule1-1DIPLOSALSALATE-185.7142865657806396484375MOL-1205