444700
  -OEChem-10051719443D

 50 52  0     1  0  0  0  0  0999 V2000
    3.3686   -0.9770    1.6614 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7881   -2.0076    1.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138   -2.2381   -2.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802   -4.3403   -0.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765   -1.7939    1.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323    0.3645    0.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956   -1.8444    0.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419   -0.7238    3.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2487    1.2334    0.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0693    0.4721   -3.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665    1.0063   -1.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691   -0.2866    0.3913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965    1.8853    0.8638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6486   -0.4234   -0.0771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7260    1.7530    0.1641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176    3.7231    0.7848 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1580    3.6413   -0.0037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -1.9707   -1.2185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4697   -3.1747   -0.9702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8660   -1.6756    0.1841 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1632   -2.8400    0.3768 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4691   -2.0691    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271    0.2295    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    0.7461    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987    1.5770    0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5558    2.3471    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7001    0.4243   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    2.4036   -0.3473 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0757    1.2992    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    2.1075   -1.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998    1.1520   -2.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657   -1.1328   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -3.3632   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278   -2.3002    0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186   -3.7302    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -1.1196   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920   -2.6667   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0162   -2.5316   -2.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857   -5.0824   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842    0.6175    0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6543   -0.0179   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3717    4.2615    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455    4.1690    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174   -1.9708   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996    2.5232   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360    1.6835   -2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482    3.0246   -2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877    3.8703    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731    4.4147   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966   -0.1410   -3.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 38  1  0  0  0  0
  4 19  1  0  0  0  0
  4 39  1  0  0  0  0
  5 22  1  0  0  0  0
  6 29  1  0  0  0  0
  7 44  1  0  0  0  0
  9 29  2  0  0  0  0
 10 31  1  0  0  0  0
 10 50  1  0  0  0  0
 11 31  2  0  0  0  0
 12 20  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 24  2  0  0  0  0
 13 25  1  0  0  0  0
 14 23  2  0  0  0  0
 14 27  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  2  0  0  0  0
 16 26  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 28  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  2  0  0  0  0
 27 41  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 45  1  0  0  0  0
 30 31  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01895

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N6O10P/c15-5(1-7(21)22)14(25)30-31(26,27)28-2-6-9(23)10(24)13(29-6)20-4-19-8-11(16)17-3-18-12(8)20/h3-6,9-10,13,23-24H,1-2,15H2,(H,21,22)(H,26,27)(H2,16,17,18)/t5-,6+,9+,10+,13+/m0/s1

> <INCHI_KEY>
QPBSGQWTJLPZNF-VWJPMABRSA-N

> <FORMULA>
C14H19N6O10P

> <MOLECULAR_WEIGHT>
462.3086

> <EXACT_MASS>
462.09002737

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2377842569479864

> <JCHEM_AVERAGE_POLARIZABILITY>
40.20543944285942

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-5.817071183329752

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.2566654929101744

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7679484255257794

> <JCHEM_PKA_STRONGEST_BASIC>
7.4860963568221335

> <JCHEM_POLAR_SURFACE_AREA>
255.45999999999992

> <JCHEM_REFRACTIVITY>
97.10899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$