165230
  -OEChem-10051719543D

 47 49  0     1  0  0  0  0  0999 V2000
   -2.3569   -3.3465   -1.4488 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2831   -0.0985    1.0308 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.8662    1.3443   -1.4657 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716   -0.6048    1.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118   -2.1257   -0.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9755   -3.4565    1.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632   -0.6510    1.5765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785   -2.6891   -2.8083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9368   -3.5051   -1.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -4.6026   -1.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181    0.6732   -0.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600   -1.4213    0.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    0.7303    2.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    2.0742   -2.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    2.5725   -0.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179    0.3941   -2.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639    0.7614    0.6508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    2.8190   -0.1273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8886    0.8059    0.7940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7821    2.9565    0.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778    4.7436   -0.6851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533   -1.6245    0.0190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1817   -2.6720    0.6833 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1822   -0.5908    1.1274 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7816   -1.8204    1.5042 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0426   -1.4455    0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6923    1.3460    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348    1.6872    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390    2.6197    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418    3.4369   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770    1.6895    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393   -1.1978   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191   -3.3455   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744   -0.8480    1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510   -2.2953    2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999   -0.8639   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907   -2.3452    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794   -4.0843    2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277    1.4849    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8844    1.3378    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369   -3.2640   -3.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391   -4.2528   -2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534    5.1042   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947    5.3178   -0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080   -1.9938    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1491    2.4955   -3.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2561    3.0942   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
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  2 13  2  0  0  0  0
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 31 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02363

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(O)=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(OP(O)(O)=O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
YPTPYQSAVGGMFN-KQYNXXCUSA-N

> <FORMULA>
C10H16N5O13P3

> <MOLECULAR_WEIGHT>
507.181

> <EXACT_MASS>
506.995745159

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.398884816113299

> <JCHEM_AVERAGE_POLARIZABILITY>
38.642983615782875

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-5.437417113461713

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
0.8226122473363471

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6570431411327003

> <JCHEM_PKA_STRONGEST_BASIC>
4.863902709596124

> <JCHEM_POLAR_SURFACE_AREA>
279.13

> <JCHEM_REFRACTIVITY>
95.81429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$