Mrv1652312081619462D          

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M  END
> <DATABASE_ID>
DBSALT001062

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]([C@@H](O)C(O)=O)C(O)=O.CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1.CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1.CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/3C20H25N3O2.C4H6O6/c3*1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13;5-1(3(7)8)2(6)4(9)10/h3*4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25);1-2,5-6H,(H,7,8)(H,9,10)/t3*13-,14+,18-;1-,2-/m1111/s1

> <INCHI_KEY>
KUTMUWFMKWZQBW-UQJJQXDBSA-N

> <FORMULA>
C64H81N9O12

> <MOLECULAR_WEIGHT>
1168.403

> <EXACT_MASS>
1167.600469084

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
166

> <JCHEM_AVERAGE_POLARIZABILITY>
38.42815520904857

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2,3-dihydroxybutanedioic acid; tris((4R,7R)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide)

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.5932183806666667

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.94889202988126

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.997192550970546

> <JCHEM_PKA_STRONGEST_BASIC>
7.927308778613017

> <JCHEM_POLAR_SURFACE_AREA>
68.36

> <JCHEM_REFRACTIVITY>
99.57590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris((4R,7R)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide); L(+)-tartaric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001062

> <NAME>
Methylergometrine tartrate

> <DRUG_DRUGBANK_ID>
DB00353

> <DRUG_NAME>
Methylergometrine

> <CAS_NUMBER>
6209-37-6

> <UNII>
5EDH242U9O

$$$$