135398495
  -OEChem-11162218163D

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    1.3468    0.5886    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5341   -0.5402    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   -1.8571    1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9253    1.8812    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0043   -0.2224    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2530    1.4875   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB05169

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(NC1=CNN=C1C1=NC2=C(N1)C=CC(CN1CCOCC1)=C2)=NC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)

> <INCHI_KEY>
LOLPPWBBNUVNQZ-UHFFFAOYSA-N

> <FORMULA>
C19H23N7O2

> <MOLECULAR_WEIGHT>
381.44

> <EXACT_MASS>
381.191323009

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.007726247676167

> <JCHEM_AVERAGE_POLARIZABILITY>
41.61273522511726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-cyclopropyl-N-(3-{5-[(morpholin-4-yl)methyl]-1H-1,3-benzodiazol-2-yl}-1H-pyrazol-4-yl)carbamimidic acid

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
0.4765303104290002

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.942780616145651

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.290786000933253

> <JCHEM_PKA_STRONGEST_BASIC>
6.818624801056592

> <JCHEM_POLAR_SURFACE_AREA>
114.45

> <JCHEM_REFRACTIVITY>
117.17200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-cyclopropyl-N-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-2-yl]-1H-pyrazol-4-yl}carbamimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$