5494414
  -OEChem-10051720393D

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    2.1960   -2.0392    0.1143 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5214   -0.8342    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    3.4843   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186    2.8136    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964    2.6496   -1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2239   -1.8091    1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -3.9650   -1.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9011   -0.6171   -0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081   -0.4294    1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9038   -0.1028    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9595   -0.7992    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258    1.1431    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7560   -3.2540   -2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04662

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC)(CO)NC1=NC2=C(N=CN2C(C)C)C(NCC2=CC=CC=C2O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N6O2/c1-4-14(10-26)22-19-23-17(20-9-13-7-5-6-8-15(13)27)16-18(24-19)25(11-21-16)12(2)3/h5-8,11-12,14,26-27H,4,9-10H2,1-3H3,(H2,20,22,23,24)/t14-/m1/s1

> <INCHI_KEY>
NDUVSANREQEDRE-CQSZACIVSA-N

> <FORMULA>
C19H26N6O2

> <MOLECULAR_WEIGHT>
370.4487

> <EXACT_MASS>
370.211724106

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.12380663768715902

> <JCHEM_AVERAGE_POLARIZABILITY>
41.11182308418705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(2-{[(2R)-1-hydroxybutan-2-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl)amino]methyl}phenol

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.5892177490000003

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.32333777147315

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.230290314189293

> <JCHEM_PKA_STRONGEST_BASIC>
5.201841448320918

> <JCHEM_POLAR_SURFACE_AREA>
108.12

> <JCHEM_REFRACTIVITY>
108.12519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$