21389
  -OEChem-12121822363D

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    7.0417    0.7798    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9464    1.8297   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1630   -1.3082    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639   -1.4973   -0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -0.6648   -0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3866    1.8880    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2330   -0.0148    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4636    0.6240    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9318   -0.0167    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1208    2.7492   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6495   -1.4303   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372   -0.5725    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836    0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469   -0.4606   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840   -0.3301   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547   -1.6087   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064    0.2052   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2355   -1.8326    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902    1.9096   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -2.8687   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    1.5745   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4435   -2.9808    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972    2.4328   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714   -0.3236   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0045    2.0667   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8277    0.1671    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8476    0.1750   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0792    3.3991    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9682   -1.9785   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9721   -1.9953    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4104   -0.2586    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0722    1.7911    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306    0.5353   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149   -1.4092   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3119   -1.9687    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144    2.6152    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482   -3.7720   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326    2.0585   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9088   -3.9622    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474    3.5087   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -2.3779   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110   -1.6576   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
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  3  9  1  0  0  0  0
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 25 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11521

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(NC1=CC=CC(=C1)C1=NCCN1)NC1=CC=CC(=C1)C1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N6O/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26)

> <INCHI_KEY>
SCEVFJUWLLRELN-UHFFFAOYSA-N

> <FORMULA>
C19H20N6O

> <MOLECULAR_WEIGHT>
348.41

> <EXACT_MASS>
348.169859288

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.83279995809479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.6191131523333333

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
18.105742258898722

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.377345454632012

> <JCHEM_PKA_STRONGEST_BASIC>
9.535525380420447

> <JCHEM_POLAR_SURFACE_AREA>
89.91

> <JCHEM_REFRACTIVITY>
103.97260000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imidocarb

> <JCHEM_VEBER_RULE>
0

$$$$