Mrv1909 08112015002D          

 29 30  0  0  0  0            999 V2000
    4.6497   -1.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    1.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583   -0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705   -0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307   -0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0162    0.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4452    0.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712   -1.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0162   -0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4452   -0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307    0.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017   -0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387   -0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907   -1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9936    0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526   -0.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728   -0.7415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781   -1.7335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977   -0.8475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8006    0.5501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851   -0.7415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1596   -0.7415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307    1.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017   -1.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416    0.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1596    0.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691    2.2209    0.0000 Cl  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>
DBSALT002957

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N5O5.ClH/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;1H

> <INCHI_KEY>
XSFWDHONRBZVEJ-UHFFFAOYSA-N

> <FORMULA>
C18H24ClN5O5

> <MOLECULAR_WEIGHT>
425.87

> <EXACT_MASS>
425.1465966

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.983011029947328

> <JCHEM_AVERAGE_POLARIZABILITY>
39.69330755365732

> <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 hydrochloride

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-1.1858073419012731

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.617022364060057

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.839623803416082

> <JCHEM_PKA_STRONGEST_BASIC>
9.662734115221506

> <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>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002957

> <NAME>
Reproterol hydrochloride

> <DRUG_DRUGBANK_ID>
DB12846

> <DRUG_NAME>
Reproterol

> <CAS_NUMBER>
13055-82-8

> <UNII>
Y4I1COJ8W8

$$$$