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"MeanAtomVolVdW": 7.24353835712594,
"MolecularWeight": 327.0177466,
"NbAcceptorH": 6,
"NbAliphaticsAmines": 0,
"NbAromaticsBonds": 11,
"NbAromaticsEther": 0,
"NbAromaticsSSSR": 2,
"NbAtom": 32,
"NbAtomNonH": 21,
"NbBenzLikeRings": 1,
"NbBonds": 22,
"NbBondsNonH": 22,
"NbBr": 0,
"NbC": 13,
"NbChiralCenters": 1,
"NbCircuits": 2,
"NbCl": 2,
"NbCsp2": 11,
"NbCsp3": 2,
"NbDonorH": 3,
"NbDoubleBonds": 2,
"NbF": 0,
"NbI": 0,
"NbMultBonds": 13,
"NbN": 3,
"NbO": 3,
"NbRings": 2,
"NbRotatableBonds": 5,
"RandicIndex": 9.98607100299237,
"RotatableBondFraction": 0.227272727272727,
"SumAtomPolar": 26.3500640728291,
"SumAtomVolVdW": 231.79322742803,
"TPSA": 97.91,
"Ui": 3.8073549220576,
"WienerIndex": 949
},
"inhouse_attributes": {
"id": 6252,
"nb_sources": 2
},
"canonical_smiles": [
{
"id": 41997,
"value": "OC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1c(Cl)cccc1Cl"
}
],
"canonical_smiles_ob": [
{
"id": 41022,
"value": "c1(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)c(cccc1Cl)Cl"
},
{
"id": 41997,
"value": "OC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1c(Cl)cccc1Cl"
}
],
"iupac_name": [
{
"id": 22348,
"value": "(2S)-2-[(2,6-dichlorophenyl)formamido]-3-(1H-imidazol-4-yl)propanoic acid"
}
],
"inchi_key": [
{
"id": 19227,
"value": "KLWCZYZPAXGKGD-JTQLQIEISA-N"
}
]
}
]
}