Mrv0541 04191212112D          

 27 30  0  0  0  0            999 V2000
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   -4.3386   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1952    2.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6627    0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  7 10  1  0  0  0  0
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 16 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00247

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC3=CN(C)C4=C3C(=CC=C4)C1=C[C@H](CN2C)C(=O)NC(CC)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15?,19-/m1/s1

> <INCHI_KEY>
KPJZHOPZRAFDTN-NQUBZZJWSA-N

> <FORMULA>
C21H27N3O2

> <MOLECULAR_WEIGHT>
353.458

> <EXACT_MASS>
353.210327123

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8718918495502624

> <JCHEM_AVERAGE_POLARIZABILITY>
40.405601429215466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,7R)-N-(1-hydroxybutan-2-yl)-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),2,9,12(16),13-pentaene-4-carboxamide

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.816894446333333

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.989506580539974

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.003900581055497

> <JCHEM_PKA_STRONGEST_BASIC>
7.8328858616464

> <JCHEM_POLAR_SURFACE_AREA>
57.5

> <JCHEM_REFRACTIVITY>
104.4726

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00247

> <SECONDARY_ACCESSION_NUMBERS>
APRD00463

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methysergide

> <SYNONYMS>
(+)-9,10-Didehydro-N-(1-(hydroxymethyl)propyl)-1,6-dimethylergoline-8β-carboxamide; (+)-N-(1-(Hydroxymethyl)propyl)-1-methyl-D-lysergamide; 1-Methyl-D-lysergic acid butanolamide; 1-Methyl-dextro-lysergic acid (+)-1-hydroxy-2-butylamide; 1-Methyllysergic acid butanolamide; 1-Methylmethylergonovine; 9,10-Didehydro-N-(1-(hydroxymethyl)propyl)-1,6-dimethylergoline-8-carboxamide; Méthysergide; Methysergide; Methysergidum; Metisergida; Metisergido; N-(1-(Hydroxymethyl)propyl)-1-methyl-dextro-(+)-lysergamide

> <PRODUCTS>
Sansert

> <INTERNATIONAL_BRANDS>
Deseril; Desernil

> <SALTS>
Methysergide maleate

$$$$