9576912
  -OEChem-10051720433D

 53 56  0     1  0  0  0  0  0999 V2000
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    1.4389   -1.8225   -1.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294   -3.7472   -0.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4696   -1.4813    1.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100    0.5940    0.1352 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    2.7255   -0.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030    0.8674    0.0793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166    0.2399    0.0820 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6240    3.2185   -0.1283 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012    4.9705   -0.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828   -1.5837   -1.0661 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5198   -0.8575    0.2604 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3817   -2.8561   -0.6295 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3168   -2.3539    0.4663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4828   -1.3088    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2728   -1.6319   -1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3174   -1.4667    1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6315   -0.9351   -1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6846   -0.7884    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4480   -1.1973    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6828   -1.9402   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582    1.3240    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530    1.4800    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966    0.0702    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    2.6427   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    3.6080   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878    1.8894   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3199   -1.0179   -1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359   -1.1951    0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885   -3.3875   -1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338   -3.0838    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387   -2.0091    0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4934    0.1447   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1875   -1.2886   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5576    0.3008    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2731   -1.0450    2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7022   -2.2629    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3934   -0.6458    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1977   -2.7856   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6134   -1.1259   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -2.2523   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04853

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=C(N\N=C\C3CCCCC3)N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N7O4/c18-14-11-15(22-17(21-14)23-20-6-9-4-2-1-3-5-9)24(8-19-11)16-13(27)12(26)10(7-25)28-16/h6,8-10,12-13,16,25-27H,1-5,7H2,(H3,18,21,22,23)/b20-6+/t10-,12-,13-,16-/m1/s1

> <INCHI_KEY>
XJFMHMFFBSOEPR-DNZQAUTHSA-N

> <FORMULA>
C17H25N7O4

> <MOLECULAR_WEIGHT>
391.4249

> <EXACT_MASS>
391.196802323

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00588704450040061

> <JCHEM_AVERAGE_POLARIZABILITY>
40.96704627181513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-{6-amino-2-[(2E)-2-(cyclohexylmethylidene)hydrazin-1-yl]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.4609811766666674

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.564874789781317

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.82294718226308

> <JCHEM_PKA_STRONGEST_BASIC>
4.752144835256899

> <JCHEM_POLAR_SURFACE_AREA>
163.93

> <JCHEM_REFRACTIVITY>
101.74180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$