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subunits.json
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subunits.json
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{
"6Z-ADDA": {
"smiles": "N[C@@H](\\C=C\\C(C)=C/[C@H](C)[C@@H](OC)Cc1ccccc1)[C@H](C)\\C(=O)",
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"natoms": 23,
"MW": 313.44,
"nON": 3,
"nOHNH": 1,
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"volume": 317.865
},
"H4Y": {
"smiles": "N[C@@H](C[C@@H]1CC[C@H](C=C1)O)C(=O)",
"miLogP": -0.385,
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"MW": 167.21,
"nON": 3,
"nOHNH": 2,
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},
"ABA": {
"smiles": "N[C@@H](CC)C(=O)",
"miLogP": 0.06,
"TPSA": 29.1,
"natoms": 6,
"MW": 85.105,
"nON": 2,
"nOHNH": 1,
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},
"ADDA": {
"smiles": "N[C@@H](\\C=C\\C(C)=C\\[C@H](C)[C@@H](OC)Cc1ccccc1)[C@H](C)\\C(=O)",
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},
"ADMADDA": {
"smiles": "N[C@@H](\\C=C\\C(C)=C\\[C@H](C)[C@@H](OC(C)=O)Cc1ccccc1)[C@H](C)\\C(=O)",
"miLogP": 2.66,
"TPSA": 55.405,
"natoms": 25,
"MW": 341.45,
"nON": 4,
"nOHNH": 1,
"nrotb": 8,
"volume": 336.85
},
"D-ALA": {
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"nOHNH": 1,
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},
"D-ASP": {
"smiles": "N[C@@H](C(O)=O)CC(=O)",
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"TPSA": 66.395,
"natoms": 8,
"MW": 115.09,
"nON": 4,
"nOHNH": 2,
"nrotb": 1,
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},
"D-GLU": {
"smiles": "N[C@@H](C(=O)O)CCC(=O)",
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"MW": 129.115,
"nON": 4,
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},
"D-SER": {
"smiles": "N[C@H](CO)C(=O)",
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"MW": 87.08,
"nON": 3,
"nOHNH": 2,
"nrotb": 1,
"volume": 73.93
},
"DHA": {
"smiles": "NC(=C)C(=O)",
"miLogP": -0.285,
"TPSA": 32.86,
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"nON": 2,
"nOHNH": 1,
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},
"DHB": {
"smiles": "N/C(=C\\C)C(=O)",
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"nOHNH": 1,
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"volume": 76.26
},
"DMADDA": {
"smiles": "N[C@@H](\\C=C\\C(C)=C\\[C@H](C)[C@@H](O)Cc1ccccc1)[C@H](C)\\C(=O)",
"miLogP": 1.955,
"TPSA": 49.325,
"natoms": 22,
"MW": 299.415,
"nON": 3,
"nOHNH": 2,
"nrotb": 6,
"volume": 300.34
},
"EOME": {
"smiles": "N[C@@H](C(=O)OC)CCC(=O)",
"miLogP": -0.415,
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"MW": 143.14,
"nON": 4,
"nOHNH": 1,
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},
"L-ALA": {
"smiles": "N[C@@H](C)C(=O)",
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"nOHNH": 1,
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},
"L-ASP": {
"smiles": "N[C@H](C(O)=O)CC(=O)",
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},
"L-ARG": {
"smiles": "N[C@@H](CCCN=C(N)N)C(=O)",
"miLogP": -1.545,
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"MW": 156.19,
"nON": 5,
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},
"L-GLU": {
"smiles": "N[C@H](C(=O)O)CCC(=O)",
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"nON": 4,
"nOHNH": 2,
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},
"L-PHE": {
"smiles": "N[C@@H](CC1=CC=CC=C1)C(=O)",
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"nON": 2,
"nOHNH": 1,
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},
"L-SER": {
"smiles": "N[C@@H](CO)C(=O)",
"miLogP": -1.45,
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"natoms": 6,
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"nON": 3,
"nOHNH": 2,
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},
"L-TRP": {
"smiles": "N[C@@H](CC(=CN2)C1=CC=CC=C12)C(=O)",
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},
"L-TYR": {
"smiles": "N[C@@H](Cc1ccc(O)cc1)C(=O)",
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"volume": 145.34
},
"L-VAL": {
"smiles": "N[C@@H](C(C)C)C(=O)",
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"natoms": 7,
"MW": 99.135,
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"nOHNH": 1,
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"volume": 99.06
},
"L-HARG": {
"smiles": "N[C@@H](CCCCN=C(N)N)C(=O)",
"miLogP": -1.04,
"TPSA": 93.51,
"natoms": 12,
"MW": 170.215,
"nON": 5,
"nOHNH": 5,
"nrotb": 5,
"volume": 162.155
},
"L-HILE": {
"smiles": "N[C@@H](C[C@H](C)CC)C(=O)",
"miLogP": 1.075,
"TPSA": 29.1,
"natoms": 9,
"MW": 127.185,
"nON": 2,
"nOHNH": 1,
"nrotb": 3,
"volume": 132.665
},
"L-HPHE": {
"smiles": "N[C@@H](CCC1=CC=CC=C1)C(=O)",
"miLogP": 1.5,
"TPSA": 29.1,
"natoms": 12,
"MW": 161.205,
"nON": 2,
"nOHNH": 1,
"nrotb": 3,
"volume": 154.125
},
"L-HTYR": {
"smiles": "N[C@@H](CCc1ccc(O)cc1)C(=O)",
"miLogP": 1.025,
"TPSA": 49.325,
"natoms": 13,
"MW": 177.205,
"nON": 3,
"nOHNH": 2,
"nrotb": 3,
"volume": 162.14
},
"MO": {
"smiles": "N[C@@H](CCS(C)=O)C(=O)",
"miLogP": -1.55,
"TPSA": 46.17,
"natoms": 9,
"MW": 147.2,
"nON": 3,
"nOHNH": 1,
"nrotb": 3,
"volume": 124.95
},
"MASP": {
"smiles": "N[C@@H](C(=O)O)[C@H](C)C(=O)",
"miLogP": -2.225,
"TPSA": 66.395,
"natoms": 9,
"MW": 129.115,
"nON": 4,
"nOHNH": 2,
"nrotb": 1,
"volume": 109.5
},
"MDHA": {
"smiles": "N(C)C(=C)C(=O)",
"miLogP": -0.215,
"TPSA": 22.005,
"natoms": 6,
"MW": 83.09,
"nON": 2,
"nOHNH": 0,
"nrotb": 0,
"volume": 76.955
},
"MDHB": {
"smiles": "N(C)/C(=C\\C)C(=O)",
"miLogP": 0.145,
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"natoms": 7,
"MW": 97.115,
"nON": 2,
"nOHNH": 0,
"nrotb": 0,
"volume": 93.205
},
"MELAN": {
"smiles": "N[C@@H](CSC[C@@H](C(=O)O)NC)C(=O)",
"miLogP": -2.45,
"TPSA": 78.425,
"natoms": 13,
"MW": 204.25,
"nON": 5,
"nOHNH": 3,
"nrotb": 6,
"volume": 173.635
},
"MESER": {
"smiles": "N(C)[C@@H](CO)C(=O)",
"miLogP": -1.205,
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"natoms": 7,
"MW": 101.105,
"nON": 3,
"nOHNH": 1,
"nrotb": 1,
"volume": 90.875
}
}