4286
  -OEChem-11251923473D

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    0.1552   -2.1581   -0.7079 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103    0.7482    0.3669 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6541    2.8442   -0.0478 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106    2.5116   -0.7567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -0.1853   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8089    0.2081   -1.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4644    1.1009    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8613    0.1962   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5311    2.3049   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5189    1.0871    1.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8314   -1.4513   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769   -2.7777   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514   -1.8421    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716   -1.0220    1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -1.8144   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610   -0.1565    1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4873   -0.9490   -0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -0.1200    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6045    1.9596   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2305   -1.3214    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1374   -1.9364    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432    1.7013   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392    0.8851    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7415    0.7664    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2322   -0.7071   -0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3754    1.6729    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9238    0.8249    2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6855   -1.1532   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984   -2.2229   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -3.6709   -0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692   -3.1212    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350   -1.0437    1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -2.4547   -1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552    0.4848    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2282   -0.9277   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03782

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YQPLKJCBEOVDBS-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$