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【答案】应助回帖
~~~~~~~~~POCl3~~~~~JSON~~~~~~~~
{
"PC_Compounds": [
{
"id": {
"id": {
"cid": 24813
}
},
"atoms": {
"aid": [
1,
2,
3,
4,
5
],
"element": [
17,
17,
17,
15,
8
]
},
"bonds": {
"aid1": [
1,
2,
3,
4
],
"aid2": [
4,
4,
4,
5
],
"order": [
1,
1,
1,
2
]
},
"coords": [
{
"type": [
1,
5,
255
],
"aid": [
1,
2,
3,
4,
5
],
"conformers": [
{
"x": [
3.732,
2,
2.366,
2.866,
3.366
],
"y": [
0.5,
-0.5,
0.866,
0,
-0.866
]
}
]
}
],
"charge": 0,
"props": [
{
"urn": {
"label": "Compound",
"name": "Canonicalized",
"datatype": 5,
"release": "2021.10.14"
},
"value": {
"ival": 1
}
},
{
"urn": {
"label": "Compound Complexity",
"datatype": 7,
"implementation": "E_COMPLEXITY",
"version": "3.4.8.18",
"software": "Cactvs",
"source": "Xemistry GmbH",
"release": "2021.10.14"
},
"value": {
"fval": 53
}
},
{
"urn": {
"label": "Count",
"name": "Hydrogen Bond Acceptor",
"datatype": 5,
"implementation": "E_NHACCEPTORS",
"version": "3.4.8.18",
"software": "Cactvs",
"source": "Xemistry GmbH",
"release": "2021.10.14"
},
"value": {
"ival": 1
}
},
{
"urn": {
"label": "Count",
"name": "Hydrogen Bond Donor",
"datatype": 5,
"implementation": "E_NHDONORS",
"version": "3.4.8.18",
"software": "Cactvs",
"source": "Xemistry GmbH",
"release": "2021.10.14"
},
"value": {
"ival": 0
}
},
{
"urn": {
"label": "Count",
"name": "Rotatable Bond",
"datatype": 5,
"implementation": "E_NROTBONDS",
"version": "3.4.8.18",
"software": "Cactvs",
"source": "Xemistry GmbH",
"release": "2021.10.14"
},
"value": {
"ival": 0
}
},
{
"urn": {
"label": "Fingerprint",
"name": "SubStructure Keys",
"datatype": 16,
"parameters": "extended 2",
"implementation": "E_SCREEN",
"version": "3.4.8.18",
"software": "Cactvs",
"source": "Xemistry GmbH",
"release": "2021.10.14"
},
"value": {
"binary": "00000371000020020600000000000000000000000000000000000000000000000000000000000000000000200000000000000000000000000040000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000"
}
},
{
"urn": {
"label": "IUPAC Name",
"name": "Allowed",
"datatype": 1,
"version": "2.7.0",
"software": "Lexichem TK",
"source": "OpenEye Scientific Software",
"release": "2021.10.14"
},
"value": {
"sval": "phosphoryl trichloride"
}
},
{
"urn": {
"label": "IUPAC Name",
"name": "CAS-like Style",
"datatype": 1,
"version": "2.7.0",
"software": "Lexichem TK",
"source": "OpenEye Scientific Software",
"release": "2021.10.14"
},
"value": {
"sval": "phosphoryl trichloride"
}
},
{
"urn": {
"label": "IUPAC Name",
"name": "Markup",
"datatype": 1,
"version": "2.7.0",
"software": "Lexichem TK",
"source": "OpenEye Scientific Software",
"release": "2021.10.14"
},
"value": {
"sval": "phosphoryl trichloride"
}
},
{
"urn": {
"label": "IUPAC Name",
"name": "Preferred",
"datatype": 1,
"version": "2.7.0",
"software": "Lexichem TK",
"source": "OpenEye Scientific Software",
"release": "2021.10.14"
},
"value": {
"sval": "phosphoryl trichloride"
}
},
{
"urn": {
"label": "IUPAC Name",
"name": "Systematic",
"datatype": 1,
"version": "2.7.0",
"software": "Lexichem TK",
"source": "OpenEye Scientific Software",
"release": "2021.10.14"
},
"value": {
"sval": "phosphoryl trichloride"
}
},
{
"urn": {
"label": "IUPAC Name",
"name": "Traditional",
"datatype": 1,
"version": "2.7.0",
"software": "Lexichem TK",
"source": "OpenEye Scientific Software",
"release": "2021.10.14"
},
"value": {
"sval": "phosphoryl trichloride"
}
},
{
"urn": {
"label": "InChI",
"name": "Standard",
"datatype": 1,
"version": "1.0.6",
"software": "InChI",
"source": "iupac.org",
"release": "2021.10.14"
},
"value": {
"sval": "InChI=1S/Cl3OP/c1-5(2,3)4"
}
},
{
"urn": {
"label": "InChIKey",
"name": "Standard",
"datatype": 1,
"version": "1.0.6",
"software": "InChI",
"source": "iupac.org",
"release": "2021.10.14"
},
"value": {
"sval": "XHXFXVLFKHQFAL-UHFFFAOYSA-N"
}
},
{
"urn": {
"label": "Log P",
"name": "XLogP3-AA",
"datatype": 7,
"version": "3.0",
"source": "sioc-ccbg.ac.cn",
"release": "2021.10.14"
},
"value": {
"fval": 1.7
}
},
{
"urn": {
"label": "Mass",
"name": "Exact",
"datatype": 1,
"version": "2.2",
"software": "PubChem",
"source": "ncbi.nlm.nih.gov",
"release": "2021.10.14"
},
"value": {
"sval": "151.875235"
}
},
{
"urn": {
"label": "Molecular Formula",
"datatype": 1,
"version": "2.2",
"software": "PubChem",
"source": "ncbi.nlm.nih.gov",
"release": "2021.10.14"
},
"value": {
"sval": "Cl3OP"
}
},
{
"urn": {
"label": "Molecular Weight",
"datatype": 1,
"version": "2.2",
"software": "PubChem",
"source": "ncbi.nlm.nih.gov",
"release": "2021.10.14"
},
"value": {
"sval": "153.33"
}
},
{
"urn": {
"label": "SMILES",
"name": "Canonical",
"datatype": 1,
"version": "2.3.0",
"software": "OEChem",
"source": "OpenEye Scientific Software",
"release": "2021.10.14"
},
"value": {
"sval": "O=P(Cl)(Cl)Cl"
}
},
{
"urn": {
"label": "SMILES",
"name": "Isomeric",
"datatype": 1,
"version": "2.3.0",
"software": "OEChem",
"source": "OpenEye Scientific Software",
"release": "2021.10.14"
},
"value": {
"sval": "O=P(Cl)(Cl)Cl"
}
},
{
"urn": {
"label": "Topological",
"name": "Polar Surface Area",
"datatype": 7,
"implementation": "E_TPSA",
"version": "3.4.8.18",
"software": "Cactvs",
"source": "Xemistry GmbH",
"release": "2021.10.14"
},
"value": {
"fval": 17.1
}
},
{
"urn": {
"label": "Weight",
"name": "MonoIsotopic",
"datatype": 1,
"version": "2.2",
"software": "PubChem",
"source": "ncbi.nlm.nih.gov",
"release": "2021.10.14"
},
"value": {
"sval": "151.875235"
}
}
],
"count": {
"heavy_atom": 5,
"atom_chiral": 0,
"atom_chiral_def": 0,
"atom_chiral_undef": 0,
"bond_chiral": 0,
"bond_chiral_def": 0,
"bond_chiral_undef": 0,
"isotope_atom": 0,
"covalent_unit": 1,
"tautomers": -1
}
}
]
} |
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