65304
  -OEChem-02122010313D

 45 47  0     1  0  0  0  0  0999 V2000
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   -2.2064   -1.9659    0.0028 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3887   -1.6087   -2.2934 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426    2.8734    0.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516    1.4313    0.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453   -0.8911    1.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357    1.1151    2.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162    0.8598    0.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972   -1.2103   -0.8966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231   -1.9542   -0.9349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942   -3.3229    0.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -0.4465   -2.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931   -2.9089   -1.9143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -1.7878   -3.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    1.3287   -0.1225 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967   -0.4194   -0.2978 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    0.4857    1.5574 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -1.7697    2.2636 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850   -2.9312    1.3656 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    2.6561   -0.3726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4701    3.3107   -0.2906 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2729    2.8569   -1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289    2.7435   -1.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687    2.8450    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    0.3908    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315    0.7961   -0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -0.6853    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588   -1.7956    1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364   -0.6473    2.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    3.3699   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445    4.4069   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256    3.8744   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952    2.1678   -2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7677    3.2893   -2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226    1.6915   -1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    3.1562   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660    3.2587    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023    1.3373   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053   -0.6607    2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790   -2.9531    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750   -3.7257    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365    1.9796    2.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208   -2.4427   -0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303   -0.4113   -3.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -3.3876   -2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
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  3  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB02189

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=C2N=CN([C@H]3CC[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O3)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1

> <INCHI_KEY>
OAKPWEUQDVLTCN-NKWVEPMBSA-N

> <FORMULA>
C10H16N5O11P3

> <MOLECULAR_WEIGHT>
475.1822

> <EXACT_MASS>
475.005915915

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.4229432606450487

> <JCHEM_AVERAGE_POLARIZABILITY>
36.29257995594887

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2S,5R)-5-(6-amino-9H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-3.7513213892647044

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.5483690535247394

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9000417375909534

> <JCHEM_PKA_STRONGEST_BASIC>
4.949935334562935

> <JCHEM_POLAR_SURFACE_AREA>
238.66999999999996

> <JCHEM_REFRACTIVITY>
93.5097

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hadacidin

> <JCHEM_VEBER_RULE>
0

$$$$