Mrv1909 02072016042D          

 26 27  0  0  0  0            999 V2000
   -2.1435   -2.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.0159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.7063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614    1.7063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413    2.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163    2.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981   -1.6333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804   -2.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -0.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362   -1.6532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -1.6127    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
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 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
 22 23  2  0  0  0  0
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 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000980

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3O.CH4O3S/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15;1-5(2,3)4/h2-8,11,21H,9-10,12H2,1H3,(H,18,19);1H3,(H,2,3,4)

> <INCHI_KEY>
OGIYDFVHFQEFKQ-UHFFFAOYSA-N

> <FORMULA>
C18H23N3O4S

> <MOLECULAR_WEIGHT>
377.46

> <EXACT_MASS>
377.140927407

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9883674734533755

> <JCHEM_AVERAGE_POLARIZABILITY>
31.366165054874983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(4,5-dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino}phenol; methanesulfonic acid

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.5151081762943854

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <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>
(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000980

> <NAME>
Phentolamine mesylate

> <DRUG_DRUGBANK_ID>
DB00692

> <DRUG_NAME>
Phentolamine

> <CAS_NUMBER>
65-28-1

> <UNII>
Y7543E5K9T

$$$$