24779675
  -OEChem-10051721193D

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    0.6370    5.7298    0.1058 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -0.8489   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2330   -0.2867   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054   -1.5329    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3166   -1.3609   -0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912   -2.6049    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5056   -2.0445    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547    0.2546   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105    0.4002   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658    2.3971    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227    0.3421    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958    3.7307    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030    3.7452    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4442   -1.6077    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6422   -2.0537   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -2.5270    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0971    4.8311    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9266   -3.4186   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -3.8919    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131   -4.3376   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641   -1.6074   -1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724    0.5345   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0902    0.1339   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701   -1.9946    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821   -0.7881    1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0467   -2.1104   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2633   -0.9117   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496   -3.0269    1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557   -3.4268    0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9141   -1.3243    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397   -2.8525    0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178    0.9023   -1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352    0.8807    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -1.3417   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08353

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N#CC1=C2N=C(NCC3CCCCC3)N=C(NC3=CC=CC=C3)N2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N7/c20-11-15-13-22-26-17(15)24-18(21-12-14-7-3-1-4-8-14)25-19(26)23-16-9-5-2-6-10-16/h2,5-6,9-10,13-14H,1,3-4,7-8,12H2,(H2,21,23,24,25)

> <INCHI_KEY>
NCVMTHVSAJMOPI-UHFFFAOYSA-N

> <FORMULA>
C19H21N7

> <MOLECULAR_WEIGHT>
347.4169

> <EXACT_MASS>
347.185843707

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.546928549919333e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
37.82510613742062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(cyclohexylmethyl)amino]-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.2125723656666665

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.51896451510593

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.161616641367376

> <JCHEM_PKA_STRONGEST_BASIC>
0.3005671127961419

> <JCHEM_POLAR_SURFACE_AREA>
90.93

> <JCHEM_REFRACTIVITY>
112.51360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$