Mrv1909 11261904472D          

 25 28  0  0  0  0            999 V2000
    0.6671   -1.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -1.6139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -0.3764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671    3.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816    4.5736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    3.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719   -3.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517   -3.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320   -3.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719   -2.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517   -2.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320   -3.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -3.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848   -4.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420   -4.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -1.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671    0.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671    0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816    1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671    2.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816    3.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  2  0  0  0  0
  5 25  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  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
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03782

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(N)=NC1=CC=C(CNC(=O)NC23CC4CC(CC(C4)C2)C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N5O/c20-17(21)23-16-3-1-12(2-4-16)11-22-18(25)24-19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-11H2,(H4,20,21,23)(H2,22,24,25)

> <INCHI_KEY>
YQPLKJCBEOVDBS-UHFFFAOYSA-N

> <FORMULA>
C19H27N5O

> <MOLECULAR_WEIGHT>
341.459

> <EXACT_MASS>
341.221560509

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.15171976853739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(adamantan-1-yl)-1-({4-[(diaminomethylidene)amino]phenyl}methyl)urea

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
1.5050766909999993

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.742585579217193

> <JCHEM_PKA_STRONGEST_BASIC>
10.961509126397733

> <JCHEM_POLAR_SURFACE_AREA>
105.53

> <JCHEM_REFRACTIVITY>
99.23980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03782

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00454

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(1-adamantyl)-N'-(4-guanidinobenzyl)urea

$$$$