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|
*** Molecule ***
O(C(C([H])([H])[H])=O)C([H])(C([H])([H])C(=O)[O-])C([H])([H])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
Properties:
PUBCHEM_COMPOUND_CID: 1
PUBCHEM_COMPOUND_CANONICALIZED: 1
PUBCHEM_CACTVS_COMPLEXITY: 214
PUBCHEM_CACTVS_HBOND_ACCEPTOR: 4
PUBCHEM_CACTVS_HBOND_DONOR: 0
PUBCHEM_CACTVS_ROTATABLE_BOND: 5
PUBCHEM_CACTVS_SUBSKEYS: AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACBThgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAACABQAgAAHAAAFIAAQAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
PUBCHEM_IUPAC_OPENEYE_NAME: 3-acetoxy-4-(trimethylammonio)butanoate
PUBCHEM_IUPAC_CAS_NAME: 3-acetyloxy-4-(trimethylammonio)butanoate
PUBCHEM_IUPAC_NAME: 3-acetyloxy-4-(trimethylazaniumyl)butanoate
PUBCHEM_IUPAC_SYSTEMATIC_NAME: 3-acetyloxy-4-(trimethylazaniumyl)butanoate
PUBCHEM_IUPAC_TRADITIONAL_NAME: 3-acetoxy-4-(trimethylammonio)butyrate
PUBCHEM_IUPAC_INCHI: InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3
PUBCHEM_IUPAC_INCHIKEY: RDHQFKQIGNGIED-UHFFFAOYSA-N
PUBCHEM_XLOGP3_AA: 0.4
PUBCHEM_EXACT_MASS: 203.115758
PUBCHEM_MOLECULAR_FORMULA: C9H17NO4
PUBCHEM_MOLECULAR_WEIGHT: 203.23558
PUBCHEM_OPENEYE_CAN_SMILES: CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
PUBCHEM_OPENEYE_ISO_SMILES: CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
PUBCHEM_CACTVS_TPSA: 66.4
PUBCHEM_MONOISOTOPIC_WEIGHT: 203.115758
PUBCHEM_TOTAL_CHARGE: 0
PUBCHEM_HEAVY_ATOM_COUNT: 14
PUBCHEM_ATOM_DEF_STEREO_COUNT: 0
PUBCHEM_ATOM_UDEF_STEREO_COUNT: 1
PUBCHEM_BOND_DEF_STEREO_COUNT: 0
PUBCHEM_BOND_UDEF_STEREO_COUNT: 0
PUBCHEM_ISOTOPIC_ATOM_COUNT: 0
PUBCHEM_COMPONENT_COUNT: 1
PUBCHEM_CACTVS_TAUTO_COUNT: 1
PUBCHEM_COORDINATE_TYPE: 1
3
PUBCHEM_BONDANNOTATIONS: 7 6 3
Properties via get:
PUBCHEM_COMPOUND_CID: 1
PUBCHEM_COMPOUND_CANONICALIZED: 1
PUBCHEM_CACTVS_COMPLEXITY: 214
PUBCHEM_CACTVS_HBOND_ACCEPTOR: 4
PUBCHEM_CACTVS_HBOND_DONOR: 0
PUBCHEM_CACTVS_ROTATABLE_BOND: 5
PUBCHEM_CACTVS_SUBSKEYS: AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACBThgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAACABQAgAAHAAAFIAAQAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
PUBCHEM_IUPAC_OPENEYE_NAME: 3-acetoxy-4-(trimethylammonio)butanoate
PUBCHEM_IUPAC_CAS_NAME: 3-acetyloxy-4-(trimethylammonio)butanoate
PUBCHEM_IUPAC_NAME: 3-acetyloxy-4-(trimethylazaniumyl)butanoate
PUBCHEM_IUPAC_SYSTEMATIC_NAME: 3-acetyloxy-4-(trimethylazaniumyl)butanoate
PUBCHEM_IUPAC_TRADITIONAL_NAME: 3-acetoxy-4-(trimethylammonio)butyrate
PUBCHEM_IUPAC_INCHI: InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3
PUBCHEM_IUPAC_INCHIKEY: RDHQFKQIGNGIED-UHFFFAOYSA-N
PUBCHEM_XLOGP3_AA: 0.4
PUBCHEM_EXACT_MASS: 203.115758
PUBCHEM_MOLECULAR_FORMULA: C9H17NO4
PUBCHEM_MOLECULAR_WEIGHT: 203.23558
PUBCHEM_OPENEYE_CAN_SMILES: CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
PUBCHEM_OPENEYE_ISO_SMILES: CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
PUBCHEM_CACTVS_TPSA: 66.4
PUBCHEM_MONOISOTOPIC_WEIGHT: 203.115758
PUBCHEM_TOTAL_CHARGE: 0
PUBCHEM_HEAVY_ATOM_COUNT: 14
PUBCHEM_ATOM_DEF_STEREO_COUNT: 0
PUBCHEM_ATOM_UDEF_STEREO_COUNT: 1
PUBCHEM_BOND_DEF_STEREO_COUNT: 0
PUBCHEM_BOND_UDEF_STEREO_COUNT: 0
PUBCHEM_ISOTOPIC_ATOM_COUNT: 0
PUBCHEM_COMPONENT_COUNT: 1
PUBCHEM_CACTVS_TAUTO_COUNT: 1
PUBCHEM_COORDINATE_TYPE: 1
3
PUBCHEM_BONDANNOTATIONS: 7 6 3
******** Add properties **********
Properties:
PUBCHEM_COMPOUND_CID: 1
PUBCHEM_COMPOUND_CANONICALIZED: 1
PUBCHEM_CACTVS_COMPLEXITY: 214
PUBCHEM_CACTVS_HBOND_ACCEPTOR: 4
PUBCHEM_CACTVS_HBOND_DONOR: 0
PUBCHEM_CACTVS_ROTATABLE_BOND: 5
PUBCHEM_CACTVS_SUBSKEYS: AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACBThgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAACABQAgAAHAAAFIAAQAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
PUBCHEM_IUPAC_OPENEYE_NAME: 3-acetoxy-4-(trimethylammonio)butanoate
PUBCHEM_IUPAC_CAS_NAME: 3-acetyloxy-4-(trimethylammonio)butanoate
PUBCHEM_IUPAC_NAME: noname
PUBCHEM_IUPAC_SYSTEMATIC_NAME: 3-acetyloxy-4-(trimethylazaniumyl)butanoate
PUBCHEM_IUPAC_TRADITIONAL_NAME: 3-acetoxy-4-(trimethylammonio)butyrate
PUBCHEM_IUPAC_INCHI: InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3
PUBCHEM_IUPAC_INCHIKEY: RDHQFKQIGNGIED-UHFFFAOYSA-N
PUBCHEM_XLOGP3_AA: 0.4
PUBCHEM_EXACT_MASS: 203.115758
PUBCHEM_MOLECULAR_FORMULA: C9H17NO4
PUBCHEM_MOLECULAR_WEIGHT: 203.23558
PUBCHEM_OPENEYE_CAN_SMILES: CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
PUBCHEM_OPENEYE_ISO_SMILES: CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
PUBCHEM_CACTVS_TPSA: 66.4
PUBCHEM_MONOISOTOPIC_WEIGHT: 203.115758
PUBCHEM_TOTAL_CHARGE: 0
PUBCHEM_HEAVY_ATOM_COUNT: 14
PUBCHEM_ATOM_DEF_STEREO_COUNT: 0
PUBCHEM_ATOM_UDEF_STEREO_COUNT: 1
PUBCHEM_BOND_DEF_STEREO_COUNT: 0
PUBCHEM_BOND_UDEF_STEREO_COUNT: 0
PUBCHEM_ISOTOPIC_ATOM_COUNT: 0
PUBCHEM_COMPONENT_COUNT: 1
PUBCHEM_CACTVS_TAUTO_COUNT: 1
PUBCHEM_COORDINATE_TYPE: 1
3
PUBCHEM_BONDANNOTATIONS: 7 6 3
p1: any text
p2: any text line 1
any text line 2
any text line 3
any text line 4
Properties via get:
PUBCHEM_COMPOUND_CID: 1
PUBCHEM_COMPOUND_CANONICALIZED: 1
PUBCHEM_CACTVS_COMPLEXITY: 214
PUBCHEM_CACTVS_HBOND_ACCEPTOR: 4
PUBCHEM_CACTVS_HBOND_DONOR: 0
PUBCHEM_CACTVS_ROTATABLE_BOND: 5
PUBCHEM_CACTVS_SUBSKEYS: AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACBThgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAACABQAgAAHAAAFIAAQAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
PUBCHEM_IUPAC_OPENEYE_NAME: 3-acetoxy-4-(trimethylammonio)butanoate
PUBCHEM_IUPAC_CAS_NAME: 3-acetyloxy-4-(trimethylammonio)butanoate
PUBCHEM_IUPAC_NAME: noname
PUBCHEM_IUPAC_SYSTEMATIC_NAME: 3-acetyloxy-4-(trimethylazaniumyl)butanoate
PUBCHEM_IUPAC_TRADITIONAL_NAME: 3-acetoxy-4-(trimethylammonio)butyrate
PUBCHEM_IUPAC_INCHI: InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3
PUBCHEM_IUPAC_INCHIKEY: RDHQFKQIGNGIED-UHFFFAOYSA-N
PUBCHEM_XLOGP3_AA: 0.4
PUBCHEM_EXACT_MASS: 203.115758
PUBCHEM_MOLECULAR_FORMULA: C9H17NO4
PUBCHEM_MOLECULAR_WEIGHT: 203.23558
PUBCHEM_OPENEYE_CAN_SMILES: CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
PUBCHEM_OPENEYE_ISO_SMILES: CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
PUBCHEM_CACTVS_TPSA: 66.4
PUBCHEM_MONOISOTOPIC_WEIGHT: 203.115758
PUBCHEM_TOTAL_CHARGE: 0
PUBCHEM_HEAVY_ATOM_COUNT: 14
PUBCHEM_ATOM_DEF_STEREO_COUNT: 0
PUBCHEM_ATOM_UDEF_STEREO_COUNT: 1
PUBCHEM_BOND_DEF_STEREO_COUNT: 0
PUBCHEM_BOND_UDEF_STEREO_COUNT: 0
PUBCHEM_ISOTOPIC_ATOM_COUNT: 0
PUBCHEM_COMPONENT_COUNT: 1
PUBCHEM_CACTVS_TAUTO_COUNT: 1
PUBCHEM_COORDINATE_TYPE: 1
3
PUBCHEM_BONDANNOTATIONS: 7 6 3
p1: any text
p2: any text line 1
any text line 2
any text line 3
any text line 4
******** Remove properties **********
Properties:
PUBCHEM_COMPOUND_CID: 1
PUBCHEM_COMPOUND_CANONICALIZED: 1
PUBCHEM_CACTVS_COMPLEXITY: 214
PUBCHEM_CACTVS_HBOND_ACCEPTOR: 4
PUBCHEM_CACTVS_HBOND_DONOR: 0
PUBCHEM_CACTVS_ROTATABLE_BOND: 5
PUBCHEM_CACTVS_SUBSKEYS: AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACBThgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAACABQAgAAHAAAFIAAQAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
PUBCHEM_IUPAC_OPENEYE_NAME: 3-acetoxy-4-(trimethylammonio)butanoate
PUBCHEM_IUPAC_CAS_NAME: 3-acetyloxy-4-(trimethylammonio)butanoate
PUBCHEM_IUPAC_SYSTEMATIC_NAME: 3-acetyloxy-4-(trimethylazaniumyl)butanoate
PUBCHEM_IUPAC_TRADITIONAL_NAME: 3-acetoxy-4-(trimethylammonio)butyrate
PUBCHEM_IUPAC_INCHI: InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3
PUBCHEM_IUPAC_INCHIKEY: RDHQFKQIGNGIED-UHFFFAOYSA-N
PUBCHEM_XLOGP3_AA: 0.4
PUBCHEM_EXACT_MASS: 203.115758
PUBCHEM_MOLECULAR_FORMULA: C9H17NO4
PUBCHEM_MOLECULAR_WEIGHT: 203.23558
PUBCHEM_OPENEYE_CAN_SMILES: CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
PUBCHEM_OPENEYE_ISO_SMILES: CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
PUBCHEM_CACTVS_TPSA: 66.4
PUBCHEM_MONOISOTOPIC_WEIGHT: 203.115758
PUBCHEM_TOTAL_CHARGE: 0
PUBCHEM_HEAVY_ATOM_COUNT: 14
PUBCHEM_ATOM_DEF_STEREO_COUNT: 0
PUBCHEM_ATOM_UDEF_STEREO_COUNT: 1
PUBCHEM_BOND_DEF_STEREO_COUNT: 0
PUBCHEM_BOND_UDEF_STEREO_COUNT: 0
PUBCHEM_ISOTOPIC_ATOM_COUNT: 0
PUBCHEM_COMPONENT_COUNT: 1
PUBCHEM_CACTVS_TAUTO_COUNT: 1
PUBCHEM_COORDINATE_TYPE: 1
3
PUBCHEM_BONDANNOTATIONS: 7 6 3
p2: any text line 1
any text line 2
any text line 3
any text line 4
Properties via get:
PUBCHEM_COMPOUND_CID: 1
PUBCHEM_COMPOUND_CANONICALIZED: 1
PUBCHEM_CACTVS_COMPLEXITY: 214
PUBCHEM_CACTVS_HBOND_ACCEPTOR: 4
PUBCHEM_CACTVS_HBOND_DONOR: 0
PUBCHEM_CACTVS_ROTATABLE_BOND: 5
PUBCHEM_CACTVS_SUBSKEYS: AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACBThgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAACABQAgAAHAAAFIAAQAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
PUBCHEM_IUPAC_OPENEYE_NAME: 3-acetoxy-4-(trimethylammonio)butanoate
PUBCHEM_IUPAC_CAS_NAME: 3-acetyloxy-4-(trimethylammonio)butanoate
PUBCHEM_IUPAC_SYSTEMATIC_NAME: 3-acetyloxy-4-(trimethylazaniumyl)butanoate
PUBCHEM_IUPAC_TRADITIONAL_NAME: 3-acetoxy-4-(trimethylammonio)butyrate
PUBCHEM_IUPAC_INCHI: InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3
PUBCHEM_IUPAC_INCHIKEY: RDHQFKQIGNGIED-UHFFFAOYSA-N
PUBCHEM_XLOGP3_AA: 0.4
PUBCHEM_EXACT_MASS: 203.115758
PUBCHEM_MOLECULAR_FORMULA: C9H17NO4
PUBCHEM_MOLECULAR_WEIGHT: 203.23558
PUBCHEM_OPENEYE_CAN_SMILES: CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
PUBCHEM_OPENEYE_ISO_SMILES: CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
PUBCHEM_CACTVS_TPSA: 66.4
PUBCHEM_MONOISOTOPIC_WEIGHT: 203.115758
PUBCHEM_TOTAL_CHARGE: 0
PUBCHEM_HEAVY_ATOM_COUNT: 14
PUBCHEM_ATOM_DEF_STEREO_COUNT: 0
PUBCHEM_ATOM_UDEF_STEREO_COUNT: 1
PUBCHEM_BOND_DEF_STEREO_COUNT: 0
PUBCHEM_BOND_UDEF_STEREO_COUNT: 0
PUBCHEM_ISOTOPIC_ATOM_COUNT: 0
PUBCHEM_COMPONENT_COUNT: 1
PUBCHEM_CACTVS_TAUTO_COUNT: 1
PUBCHEM_COORDINATE_TYPE: 1
3
PUBCHEM_BONDANNOTATIONS: 7 6 3
p2: any text line 1
any text line 2
any text line 3
any text line 4
******** Clear properties **********
Properties:
Properties via get:
******** Add properties #2 **********
Properties:
PUBCHEM_IUPAC_NAME: noname
p1: any text
p2: any text line 1
any text line 2
any text line 3
any text line 4
Properties via get:
PUBCHEM_IUPAC_NAME: noname
p1: any text
p2: any text line 1
any text line 2
any text line 3
any text line 4
******** Parse structures with empty SDF properties **********
*** Structure 1 ***
Properties:
PUBCHEM_BONDANNOTATIONS2:
PUBCHEM_BONDANNOTATIONS:
PUBCHEM_BONDANNOTATIONS3:
PUBCHEM_BONDANNOTATIONS4:
NORMAL: Any multiline
test
Properties via get:
PUBCHEM_BONDANNOTATIONS2:
PUBCHEM_BONDANNOTATIONS:
PUBCHEM_BONDANNOTATIONS3:
PUBCHEM_BONDANNOTATIONS4:
NORMAL: Any multiline
test
*** Structure 2 ***
Properties:
PUBCHEM_COMPOUND_CID: 2
PUBCHEM_COMPOUND_CANONICALIZED: 1
PUBCHEM_CACTVS_COMPLEXITY: 219
PUBCHEM_CACTVS_HBOND_ACCEPTOR: 4
PUBCHEM_CACTVS_HBOND_DONOR: 1
PUBCHEM_CACTVS_ROTATABLE_BOND: 6
PUBCHEM_CACTVS_SUBSKEYS: AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAACBThgAYCCAMABgAIAACQCAAAAAAAAAAAAAEIAAACABQAgAAHQAAFIAAQAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
PUBCHEM_IUPAC_OPENEYE_NAME: (2-acetoxy-3-carboxy-propyl)-trimethyl-ammonium
PUBCHEM_IUPAC_CAS_NAME: (2-acetyloxy-3-carboxypropyl)-trimethylammonium
PUBCHEM_IUPAC_NAME: (2-acetyloxy-3-carboxypropyl)-trimethylazanium
PUBCHEM_IUPAC_SYSTEMATIC_NAME: (2-acetyloxy-4-oxidanyl-4-oxidanylidene-butyl)-trimethyl-azanium
PUBCHEM_IUPAC_TRADITIONAL_NAME: (2-acetoxy-3-carboxy-propyl)-trimethyl-ammonium
PUBCHEM_IUPAC_INCHI: InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1
PUBCHEM_IUPAC_INCHIKEY: RDHQFKQIGNGIED-UHFFFAOYSA-O
PUBCHEM_XLOGP3_AA: -0.3
PUBCHEM_EXACT_MASS: 204.123583
PUBCHEM_MOLECULAR_FORMULA: C9H18NO4+
PUBCHEM_MOLECULAR_WEIGHT: 204.24352
PUBCHEM_OPENEYE_CAN_SMILES: CC(=O)OC(CC(=O)O)C[N+](C)(C)C
PUBCHEM_OPENEYE_ISO_SMILES: CC(=O)OC(CC(=O)O)C[N+](C)(C)C
PUBCHEM_CACTVS_TPSA: 63.6
PUBCHEM_MONOISOTOPIC_WEIGHT: 204.123583
PUBCHEM_TOTAL_CHARGE: 1
PUBCHEM_HEAVY_ATOM_COUNT: 14
PUBCHEM_ATOM_DEF_STEREO_COUNT: 0
PUBCHEM_ATOM_UDEF_STEREO_COUNT: 1
PUBCHEM_BOND_DEF_STEREO_COUNT2:
PUBCHEM_BOND_DEF_STEREO_COUNT: 0
PUBCHEM_BOND_UDEF_STEREO_COUNT:
PUBCHEM_ISOTOPIC_ATOM_COUNT: 0
PUBCHEM_COMPONENT_COUNT: 1
PUBCHEM_CACTVS_TAUTO_COUNT: 1
PUBCHEM_COORDINATE_TYPE: 1
3
PUBCHEM_BONDANNOTATIONS: 7 11 3
Properties via get:
PUBCHEM_COMPOUND_CID: 2
PUBCHEM_COMPOUND_CANONICALIZED: 1
PUBCHEM_CACTVS_COMPLEXITY: 219
PUBCHEM_CACTVS_HBOND_ACCEPTOR: 4
PUBCHEM_CACTVS_HBOND_DONOR: 1
PUBCHEM_CACTVS_ROTATABLE_BOND: 6
PUBCHEM_CACTVS_SUBSKEYS: AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAACBThgAYCCAMABgAIAACQCAAAAAAAAAAAAAEIAAACABQAgAAHQAAFIAAQAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
PUBCHEM_IUPAC_OPENEYE_NAME: (2-acetoxy-3-carboxy-propyl)-trimethyl-ammonium
PUBCHEM_IUPAC_CAS_NAME: (2-acetyloxy-3-carboxypropyl)-trimethylammonium
PUBCHEM_IUPAC_NAME: (2-acetyloxy-3-carboxypropyl)-trimethylazanium
PUBCHEM_IUPAC_SYSTEMATIC_NAME: (2-acetyloxy-4-oxidanyl-4-oxidanylidene-butyl)-trimethyl-azanium
PUBCHEM_IUPAC_TRADITIONAL_NAME: (2-acetoxy-3-carboxy-propyl)-trimethyl-ammonium
PUBCHEM_IUPAC_INCHI: InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1
PUBCHEM_IUPAC_INCHIKEY: RDHQFKQIGNGIED-UHFFFAOYSA-O
PUBCHEM_XLOGP3_AA: -0.3
PUBCHEM_EXACT_MASS: 204.123583
PUBCHEM_MOLECULAR_FORMULA: C9H18NO4+
PUBCHEM_MOLECULAR_WEIGHT: 204.24352
PUBCHEM_OPENEYE_CAN_SMILES: CC(=O)OC(CC(=O)O)C[N+](C)(C)C
PUBCHEM_OPENEYE_ISO_SMILES: CC(=O)OC(CC(=O)O)C[N+](C)(C)C
PUBCHEM_CACTVS_TPSA: 63.6
PUBCHEM_MONOISOTOPIC_WEIGHT: 204.123583
PUBCHEM_TOTAL_CHARGE: 1
PUBCHEM_HEAVY_ATOM_COUNT: 14
PUBCHEM_ATOM_DEF_STEREO_COUNT: 0
PUBCHEM_ATOM_UDEF_STEREO_COUNT: 1
PUBCHEM_BOND_DEF_STEREO_COUNT2:
PUBCHEM_BOND_DEF_STEREO_COUNT: 0
PUBCHEM_BOND_UDEF_STEREO_COUNT:
PUBCHEM_ISOTOPIC_ATOM_COUNT: 0
PUBCHEM_COMPONENT_COUNT: 1
PUBCHEM_CACTVS_TAUTO_COUNT: 1
PUBCHEM_COORDINATE_TYPE: 1
3
PUBCHEM_BONDANNOTATIONS: 7 11 3
|
