44513473
  -OEChem-10051722453D

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    0.4141    0.5077    6.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080    0.4296    7.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372   -0.8509    7.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12417

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NN2C=C(C=NC2=C1)C(=O)NCC(C)(C)NCC(=O)N1CCC[C@H]1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/t15-/m0/s1

> <INCHI_KEY>
LDXYBEHACFJIEL-HNNXBMFYSA-N

> <FORMULA>
C19H25N7O2

> <MOLECULAR_WEIGHT>
383.456

> <EXACT_MASS>
383.206973073

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.90881942491238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl}amino)-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
-0.5365138166666661

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.296158869185646

> <JCHEM_PKA_STRONGEST_BASIC>
8.289985543012172

> <JCHEM_POLAR_SURFACE_AREA>
115.42000000000002

> <JCHEM_REFRACTIVITY>
114.17199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl}amino)-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$