692
  Mrv0541 02231214562D          

 21 23  0  0  0  0            999 V2000
    2.0894   -2.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185    0.2398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    1.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714    1.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    1.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    2.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165    2.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185   -0.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9474    0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329    1.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -0.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329   -0.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    1.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9474    1.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -1.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329   -1.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185   -2.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3764    1.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00692

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)

> <INCHI_KEY>
InChIKey=MRBDMNSDAVCSSF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.366165054899653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
281.152812245

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(4,5-dihydro-1H-imidazol-2-ylmethyl)(4-methylphenyl)amino]phenol

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.5151081762943854

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MASS>
281.3523

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.779238140625477

> <JCHEM_PKA_STRONGEST_BASIC>
9.018893958878193

> <JCHEM_POLAR_SURFACE_AREA>
47.86

> <JCHEM_REFRACTIVITY>
84.25130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phentolamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00692

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Phentolamine

> <SYNONYMS>
Fentolamina; Phentolamin; Phentolamine; Phentolaminum; Vesomax

> <BRANDS>
OraVerse; Regitin; Regitina; Regitine; Rogitine; Vigamed

> <SALTS>
Phentolamine Mesylate

$$$$