Mrv1652310211603212D          

 26 28  0  0  1  0            999 V2000
   -3.4236   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236   -1.6761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1381   -1.2636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8525   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -0.4386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -1.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -1.6761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -2.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275   -2.6681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    0.0571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -0.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019   -0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089   -0.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470   -1.7821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990   -2.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  1  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12926

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](NCCN1C=NC2=C1C(=O)N(C)C(=O)N2C)[C@H](O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3/t12-,15-/m0/s1

> <INCHI_KEY>
UJSKUDDDPKGBJY-WFASDCNBSA-N

> <FORMULA>
C18H23N5O3

> <MOLECULAR_WEIGHT>
357.414

> <EXACT_MASS>
357.180089621

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.89121618131522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(2-{[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino}ethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.6006641933333325

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.888921384015525

> <JCHEM_PKA_STRONGEST_BASIC>
9.42743231910098

> <JCHEM_POLAR_SURFACE_AREA>
90.7

> <JCHEM_REFRACTIVITY>
97.5495

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cafedrine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12926

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Cafedrine

> <SYNONYMS>
Cafedrine

$$$$