Mrv1652306231722452D          

 36 38  0  0  0  0            999 V2000
    0.4078   -2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078   -1.3109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067   -0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067   -0.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078    0.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078    1.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223   -0.0734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223   -0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367   -1.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    0.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913    0.1815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762   -0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913   -1.1534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492    2.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    1.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1939   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083   -0.2388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3373   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0518   -0.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7662   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1952   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9096   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9096   -1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1952   -1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807   -1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7662    0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0518    0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0518    1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7662    2.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13636

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C2=C(N(CC(O)=O)C=N2)C(=O)N(C)C1=O.CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO.C9H10N4O4/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h3-12,17H,13-14H2,1-2H3;4H,3H2,1-2H3,(H,14,15)

> <INCHI_KEY>
UFKLOBYBVCBTBP-UHFFFAOYSA-N

> <FORMULA>
C26H31N5O5

> <MOLECULAR_WEIGHT>
493.564

> <EXACT_MASS>
493.232519118

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
29.98888597962427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetic acid; [2-(diphenylmethoxy)ethyl]dimethylamine

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
3.651907262

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.867087128683956

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
79.92700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acefylline; diphenhydramine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13636

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Etanautine

$$$$