AGB
  Mrv0541 02231217112D          

 28 31  0  0  0  0            999 V2000
   -2.8030   -0.3775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5384   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030    0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890    0.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890    0.0391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3535    1.1602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3535   -0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179    0.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179    0.0391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5587    0.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389    0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203   -0.1719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550    1.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    0.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    0.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192    1.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3168    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329    0.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3305   -0.0561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442   -1.0633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9651   -1.4376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033   -0.9262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535    0.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535    1.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  8 10  1  0  0  0  0
  1 26  1  1  0  0  0
  2  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  7  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  6  0  0  0
  5  6  1  0  0  0  0
  7 28  1  1  0  0  0
  1  4  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  6  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03782

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C12CC3([H])CC([H])(C1)CC(C2)(C3)NC(=O)NCC1=CC=C(NC(N)=N)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)/t13-,14+,15-,19-

> <INCHI_KEY>
InChIKey=YQPLKJCBEOVDBS-CSVIQDERSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.28613402068844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
341.221560511

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H27N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(adamantan-1-yl)-1-[(4-carbamimidamidophenyl)methyl]urea

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.8733908143333324

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MASS>
341.4506

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.93836006223681

> <JCHEM_PKA_STRONGEST_BASIC>
10.339290519672446

> <JCHEM_POLAR_SURFACE_AREA>
103.02999999999999

> <JCHEM_REFRACTIVITY>
109.2992

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(adamantan-1-yl)-1-[(4-carbamimidamidophenyl)methyl]urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03782

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(1-Adamantyl)-N'-(4-Guanidinobenzyl)Urea

$$$$