Mrv1652306031606212D          

 28 30  0  0  0  0            999 V2000
    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
   -1.9947   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -1.2636    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
   -6.2815   -1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9960   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -1.2636    0.0000 C   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
   -5.5670   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9960   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815   -0.0261    0.0000 C   0  0  0  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
    0.1880   -1.3406    0.0000 C   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
    0.4429   -0.5560    0.0000 C   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
   -3.4236   -1.6761    0.0000 N   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
    1.5470   -1.7821    0.0000 N   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
   -0.5657   -1.6761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7104   -1.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815    0.7989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -2.5011    0.0000 O   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
    2.6089   -0.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 19  4  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 20 16  1  0  0  0  0
 21  1  1  0  0  0  0
 21 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22  2  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23  5  1  0  0  0  0
 23 10  1  0  0  0  0
 23 15  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 17  2  0  0  0  0
 28 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12846

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C2=C(N(CCCNCC(O)C3=CC(O)=CC(O)=C3)C=N2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3

> <INCHI_KEY>
WVLAAKXASPCBGT-UHFFFAOYSA-N

> <FORMULA>
C18H23N5O5

> <MOLECULAR_WEIGHT>
389.412

> <EXACT_MASS>
389.169918861

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.695025141903784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(3-{[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino}propyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-1.1858073419206259

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.617022364060563

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.839623803441949

> <JCHEM_PKA_STRONGEST_BASIC>
9.662734115225573

> <JCHEM_POLAR_SURFACE_AREA>
131.16

> <JCHEM_REFRACTIVITY>
101.95789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
reproterol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12846

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Reproterol

> <SYNONYMS>
7-(3-((2-(3,5-Dihydroxyphenyl)-2-hydroxyethyl)amino)propyl)theophylline; Reproterol; Reproterolum

> <INTERNATIONAL_BRANDS>
Bronchodil; Bronchospasmin

> <SALTS>
Reproterol hydrochloride

$$$$