6914643
  -OEChem-10051721263D

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   -0.3075    0.2631    0.4191 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589    2.8778    2.0702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133    2.1058   -0.4492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502    1.3401   -0.3522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8080   -0.8863    0.5658 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -2.8369    2.4108 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    2.2203    0.9638 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8724    2.5731    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0047    2.6297   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    2.3719   -1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409    2.0077   -1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909    1.5169   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549    0.0451    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    1.1874   -0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -0.6562    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -1.0892    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029   -1.5490   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299    0.2888    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669    2.5766   -0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6969   -1.9806    0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763   -2.5106    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700   -1.3863   -1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232   -3.3208   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170   -2.1964   -2.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -3.1638   -2.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -2.6908    1.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825    1.1368    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    2.2037    1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    3.6618    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521    2.3068   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0014    3.7224   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    3.4480   -1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364    1.8511   -2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707    2.3467   -2.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527    0.9167   -1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -1.2439    1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190   -0.0843    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771    3.8898    1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559    2.6707    2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282    2.7189   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08743

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(N)CCCN(C1)C1=NC2=C(N1CC1=CC=CC=C1C#N)C(=O)N(C)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N7O2/c1-24-17-16(18(28)25(2)20(24)29)27(11-14-7-4-3-6-13(14)10-21)19(23-17)26-9-5-8-15(22)12-26/h3-4,6-7,15H,5,8-9,11-12,22H2,1-2H3/t15-/m1/s1

> <INCHI_KEY>
XJNKUWDMCBZMTG-OAHLLOKOSA-N

> <FORMULA>
C20H23N7O2

> <MOLECULAR_WEIGHT>
393.4423

> <EXACT_MASS>
393.191323015

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9986328130516011

> <JCHEM_AVERAGE_POLARIZABILITY>
41.50515773560783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl}methyl)benzonitrile

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.4957983056666664

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.863575456677834

> <JCHEM_POLAR_SURFACE_AREA>
111.49000000000001

> <JCHEM_REFRACTIVITY>
109.22829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$