pair,name_A,name_B,cid_A,cid_B,url_A,url_B,smiles_A,smiles_B,cip_A,cip_B,stereo_centers_A,stereo_centers_B,enantiomer_check,formula_A,formula_B,pubchem_weight_A,pubchem_weight_B,rdkit_formula_A,rdkit_formula_B,rdkit_weight_A,rdkit_weight_B,connectivity_equal,isomeric_smiles_equal,morgan_off_tanimoto,morgan_off_identical,morgan_off_bits_A,morgan_off_bits_B,morgan_off_shared_bits,morgan_on_tanimoto,morgan_on_identical,morgan_on_bits_A,morgan_on_bits_B,morgan_on_shared_bits,atom_pair_off_tanimoto,atom_pair_off_identical,atom_pair_off_bits_A,atom_pair_off_bits_B,atom_pair_off_shared_bits,atom_pair_on_tanimoto,atom_pair_on_identical,atom_pair_on_bits_A,atom_pair_on_bits_B,atom_pair_on_shared_bits,rdk_path_tanimoto,morgan_on_sparse_counts_equal
alanine,L-alanine,D-alanine,5950,71080,https://pubchem.ncbi.nlm.nih.gov/compound/5950,https://pubchem.ncbi.nlm.nih.gov/compound/71080,C[C@@H](C(=O)O)N,C[C@H](C(=O)O)N,S,R,"[(1, 'S')]","[(1, 'R')]",True,C3H7NO2,C3H7NO2,89.09,89.09,C3H7NO2,C3H7NO2,89.09400000000001,89.09400000000001,True,False,1.0,True,12,12,12,0.7142857142857143,False,12,12,10,1.0,True,15,15,15,0.5,False,15,15,10,1.0,False
valine,L-valine,D-valine,6287,71563,https://pubchem.ncbi.nlm.nih.gov/compound/6287,https://pubchem.ncbi.nlm.nih.gov/compound/71563,CC(C)[C@@H](C(=O)O)N,CC(C)[C@H](C(=O)O)N,S,R,"[(3, 'S')]","[(3, 'R')]",True,C5H11NO2,C5H11NO2,117.15,117.15,C5H11NO2,C5H11NO2,117.148,117.148,True,False,1.0,True,15,15,15,0.5789473684210527,False,15,15,11,1.0,True,22,22,22,0.5714285714285714,False,22,22,16,1.0,False
leucine,L-leucine,D-leucine,6106,439524,https://pubchem.ncbi.nlm.nih.gov/compound/6106,https://pubchem.ncbi.nlm.nih.gov/compound/439524,CC(C)C[C@@H](C(=O)O)N,CC(C)C[C@H](C(=O)O)N,S,R,"[(4, 'S')]","[(4, 'R')]",True,C6H13NO2,C6H13NO2,131.17,131.17,C6H13NO2,C6H13NO2,131.17499999999995,131.17499999999995,True,False,1.0,True,18,18,18,0.6363636363636364,False,18,18,14,1.0,True,28,28,28,0.6285714285714286,False,28,29,22,1.0,False
serine,L-serine,D-serine,5951,71077,https://pubchem.ncbi.nlm.nih.gov/compound/5951,https://pubchem.ncbi.nlm.nih.gov/compound/71077,C([C@@H](C(=O)O)N)O,C([C@H](C(=O)O)N)O,S,R,"[(1, 'S')]","[(1, 'R')]",True,C3H7NO3,C3H7NO3,105.09,105.09,C3H7NO3,C3H7NO3,105.09299999999999,105.09299999999999,True,False,1.0,True,15,15,15,0.5789473684210527,False,15,15,11,1.0,True,19,19,19,0.6086956521739131,False,18,19,14,1.0,False
cysteine,L-cysteine,D-cysteine,5862,92851,https://pubchem.ncbi.nlm.nih.gov/compound/5862,https://pubchem.ncbi.nlm.nih.gov/compound/92851,C([C@@H](C(=O)O)N)S,C([C@H](C(=O)O)N)S,R,S,"[(1, 'R')]","[(1, 'S')]",True,C3H7NO2S,C3H7NO2S,121.16,121.16,C3H7NO2S,C3H7NO2S,121.16099999999999,121.16099999999999,True,False,1.0,True,16,16,16,0.6,False,16,16,12,1.0,True,21,21,21,0.5769230769230769,False,21,20,15,1.0,False
methionine,L-methionine,D-methionine,6137,84815,https://pubchem.ncbi.nlm.nih.gov/compound/6137,https://pubchem.ncbi.nlm.nih.gov/compound/84815,CSCC[C@@H](C(=O)O)N,CSCC[C@H](C(=O)O)N,S,R,"[(4, 'S')]","[(4, 'R')]",True,C5H11NO2S,C5H11NO2S,149.21,149.21,C5H11NO2S,C5H11NO2S,149.215,149.215,True,False,1.0,True,21,21,21,0.68,False,21,21,17,1.0,True,36,36,36,0.6511627906976745,False,35,36,28,1.0,False
aspartic acid,L-aspartic acid,D-aspartic acid,5960,83887,https://pubchem.ncbi.nlm.nih.gov/compound/5960,https://pubchem.ncbi.nlm.nih.gov/compound/83887,C([C@@H](C(=O)O)N)C(=O)O,C([C@H](C(=O)O)N)C(=O)O,S,R,"[(1, 'S')]","[(1, 'R')]",True,C4H7NO4,C4H7NO4,133.10,133.10,C4H7NO4,C4H7NO4,133.103,133.103,True,False,1.0,True,16,16,16,0.6,False,16,16,12,1.0,True,30,30,30,0.6111111111111112,False,29,29,22,1.0,False
glutamic acid,L-glutamic acid,D-glutamic acid,33032,23327,https://pubchem.ncbi.nlm.nih.gov/compound/33032,https://pubchem.ncbi.nlm.nih.gov/compound/23327,C(CC(=O)O)[C@@H](C(=O)O)N,C(CC(=O)O)[C@H](C(=O)O)N,S,R,"[(5, 'S')]","[(5, 'R')]",True,C5H9NO4,C5H9NO4,147.13,147.13,C5H9NO4,C5H9NO4,147.13,147.13,True,False,1.0,True,18,18,18,0.6363636363636364,False,18,18,14,1.0,True,34,34,34,0.6097560975609756,False,33,33,25,1.0,False
asparagine,L-asparagine,D-asparagine,6267,439600,https://pubchem.ncbi.nlm.nih.gov/compound/6267,https://pubchem.ncbi.nlm.nih.gov/compound/439600,C([C@@H](C(=O)O)N)C(=O)N,C([C@H](C(=O)O)N)C(=O)N,S,R,"[(1, 'S')]","[(1, 'R')]",True,C4H8N2O3,C4H8N2O3,132.12,132.12,C4H8N2O3,C4H8N2O3,132.11899999999997,132.11899999999997,True,False,1.0,True,17,17,17,0.6190476190476191,False,17,17,13,1.0,True,33,33,33,0.6578947368421053,False,32,31,25,1.0,False
glutamine,L-glutamine,D-glutamine,5961,145815,https://pubchem.ncbi.nlm.nih.gov/compound/5961,https://pubchem.ncbi.nlm.nih.gov/compound/145815,C(CC(=O)N)[C@@H](C(=O)O)N,C(CC(=O)N)[C@H](C(=O)O)N,S,R,"[(5, 'S')]","[(5, 'R')]",True,C5H10N2O3,C5H10N2O3,146.14,146.14,C5H10N2O3,C5H10N2O3,146.146,146.146,True,False,1.0,True,19,19,19,0.6521739130434783,False,19,19,15,1.0,True,38,38,38,0.6444444444444445,False,37,37,29,1.0,False
lysine,L-lysine,D-lysine,5962,57449,https://pubchem.ncbi.nlm.nih.gov/compound/5962,https://pubchem.ncbi.nlm.nih.gov/compound/57449,C(CCN)C[C@@H](C(=O)O)N,C(CCN)C[C@H](C(=O)O)N,S,R,"[(5, 'S')]","[(5, 'R')]",True,C6H14N2O2,C6H14N2O2,146.19,146.19,C6H14N2O2,C6H14N2O2,146.19,146.19,True,False,1.0,True,20,20,20,0.6666666666666666,False,20,20,16,1.0,True,38,38,38,0.6304347826086957,False,37,38,29,1.0,False
arginine,L-arginine,D-arginine,6322,71070,https://pubchem.ncbi.nlm.nih.gov/compound/6322,https://pubchem.ncbi.nlm.nih.gov/compound/71070,C(C[C@@H](C(=O)O)N)CN=C(N)N,C(C[C@H](C(=O)O)N)CN=C(N)N,S,R,"[(2, 'S')]","[(2, 'R')]",True,C6H14N4O2,C6H14N4O2,174.20,174.20,C6H14N4O2,C6H14N4O2,174.20399999999998,174.20399999999998,True,False,1.0,True,24,24,24,0.7142857142857143,False,24,24,20,1.0,True,50,50,50,0.6779661016949152,False,49,50,40,1.0,False
histidine,L-histidine,D-histidine,6274,71083,https://pubchem.ncbi.nlm.nih.gov/compound/6274,https://pubchem.ncbi.nlm.nih.gov/compound/71083,C1=C(NC=N1)C[C@@H](C(=O)O)N,C1=C(NC=N1)C[C@H](C(=O)O)N,S,R,"[(6, 'S')]","[(6, 'R')]",True,C6H9N3O2,C6H9N3O2,155.15,155.15,C6H9N3O2,C6H9N3O2,155.15699999999998,155.15699999999998,True,False,1.0,True,28,28,28,0.75,False,28,28,24,1.0,True,52,52,52,0.7,False,51,51,42,1.0,False
phenylalanine,L-phenylalanine,D-phenylalanine,6140,71567,https://pubchem.ncbi.nlm.nih.gov/compound/6140,https://pubchem.ncbi.nlm.nih.gov/compound/71567,C1=CC=C(C=C1)C[C@@H](C(=O)O)N,C1=CC=C(C=C1)C[C@H](C(=O)O)N,S,R,"[(7, 'S')]","[(7, 'R')]",True,C9H11NO2,C9H11NO2,165.19,165.19,C9H11NO2,C9H11NO2,165.19199999999998,165.19199999999998,True,False,1.0,True,22,22,22,0.6923076923076923,False,22,22,18,1.0,True,43,43,43,0.68,False,42,42,34,1.0,False
tyrosine,L-tyrosine,D-tyrosine,6057,71098,https://pubchem.ncbi.nlm.nih.gov/compound/6057,https://pubchem.ncbi.nlm.nih.gov/compound/71098,C1=CC(=CC=C1C[C@@H](C(=O)O)N)O,C1=CC(=CC=C1C[C@H](C(=O)O)N)O,S,R,"[(7, 'S')]","[(7, 'R')]",True,C9H11NO3,C9H11NO3,181.19,181.19,C9H11NO3,C9H11NO3,181.19099999999997,181.19099999999997,True,False,1.0,True,24,24,24,0.7142857142857143,False,24,24,20,1.0,True,50,50,50,0.6896551724137931,False,49,49,40,1.0,False
tryptophan,L-tryptophan,D-tryptophan,6305,9060,https://pubchem.ncbi.nlm.nih.gov/compound/6305,https://pubchem.ncbi.nlm.nih.gov/compound/9060,C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N,C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)O)N,S,R,"[(10, 'S')]","[(10, 'R')]",True,C11H12N2O2,C11H12N2O2,204.22,204.22,C11H12N2O2,C11H12N2O2,204.22899999999996,204.22899999999996,True,False,1.0,True,32,32,32,0.7777777777777778,False,32,32,28,1.0,True,73,73,73,0.7142857142857143,False,72,72,60,1.0,False
proline,L-proline,D-proline,145742,8988,https://pubchem.ncbi.nlm.nih.gov/compound/145742,https://pubchem.ncbi.nlm.nih.gov/compound/8988,C1C[C@H](NC1)C(=O)O,C1C[C@@H](NC1)C(=O)O,S,R,"[(2, 'S')]","[(2, 'R')]",True,C5H9NO2,C5H9NO2,115.13,115.13,C5H9NO2,C5H9NO2,115.13199999999999,115.13199999999999,True,False,1.0,True,19,19,19,0.5833333333333334,False,19,19,14,1.0,True,22,22,22,0.5714285714285714,False,22,22,16,1.0,False
lactic acid,(S)-lactic acid,(R)-lactic acid,107689,61503,https://pubchem.ncbi.nlm.nih.gov/compound/107689,https://pubchem.ncbi.nlm.nih.gov/compound/61503,C[C@@H](C(=O)O)O,C[C@H](C(=O)O)O,S,R,"[(1, 'S')]","[(1, 'R')]",True,C3H6O3,C3H6O3,90.08,90.08,C3H6O3,C3H6O3,90.07799999999999,90.07799999999999,True,False,1.0,True,11,11,11,0.6923076923076923,False,11,11,9,1.0,True,15,15,15,0.5,False,15,15,10,1.0,False
mandelic acid,(S)-mandelic acid,(R)-mandelic acid,439616,11914,https://pubchem.ncbi.nlm.nih.gov/compound/439616,https://pubchem.ncbi.nlm.nih.gov/compound/11914,C1=CC=C(C=C1)[C@@H](C(=O)O)O,C1=CC=C(C=C1)[C@H](C(=O)O)O,S,R,"[(6, 'S')]","[(6, 'R')]",True,C8H8O3,C8H8O3,152.15,152.15,C8H8O3,C8H8O3,152.14899999999997,152.14899999999997,True,False,1.0,True,18,18,18,0.6363636363636364,False,18,18,14,1.0,True,31,31,31,0.631578947368421,False,31,31,24,1.0,False
ibuprofen,(S)-ibuprofen,(R)-ibuprofen,6919043,6926382,https://pubchem.ncbi.nlm.nih.gov/compound/6919043,https://pubchem.ncbi.nlm.nih.gov/compound/6926382,C[C@@H](C1=CC=C(C=C1)CC(C)C)C(=O)[O-],C[C@H](C1=CC=C(C=C1)CC(C)C)C(=O)[O-],S,R,"[(1, 'S')]","[(1, 'R')]",True,C13H17O2-,C13H17O2-,205.27,205.27,C13H17O2-,C13H17O2-,205.27699999999996,205.27699999999996,True,False,1.0,True,25,25,25,0.7333333333333333,False,26,26,22,1.0,True,60,60,60,0.726027397260274,False,63,63,53,1.0,False
