24316
  -OEChem-10051719533D

 35 38  0     1  0  0  0  0  0999 V2000
    4.7463    0.1218   -0.6493 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.0802    0.0711    1.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914   -0.7234   -0.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751    0.4984    0.9302 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268   -2.4765   -0.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195    1.5387   -1.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0135   -0.5746   -1.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    2.0742   -0.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9455    0.2566    0.4030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232   -1.2760    0.2021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541    2.1473   -0.0783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9024   -0.2231   -0.3768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364   -2.5501   -0.0406 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135   -0.2391   -0.3598 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3936   -0.1712    1.1423 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9796   -1.1057   -0.4649 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1666   -0.6275    0.7533 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4235    0.8801    1.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359   -0.0769    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829    1.6222    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027    1.0771   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207    1.0502   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866   -1.2938   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763    0.7508   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433   -1.1385    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674   -1.0076   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553   -1.4632    1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404    1.8756    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411    0.9484    2.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996   -2.9877   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    2.1795    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302   -2.1371    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    2.0826   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7213   -2.6989   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -3.3651    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 33  1  0  0  0  0
  8 22  2  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  0  0  0  0
 10 32  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 13 23  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02315

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@@H]3COP(O)(=O)O[C@H]3[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
ZOOGRGPOEVQQDX-UUOKFMHZSA-N

> <FORMULA>
C10H12N5O7P

> <MOLECULAR_WEIGHT>
345.2053

> <EXACT_MASS>
345.047434275

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0006927585701273

> <JCHEM_AVERAGE_POLARIZABILITY>
29.392552517194865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-hexahydro-2lambda5-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6,9-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-2.0977326097585425

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.156305351521503

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8532850354532728

> <JCHEM_PKA_STRONGEST_BASIC>
0.4979957186743326

> <JCHEM_POLAR_SURFACE_AREA>
170.51999999999998

> <JCHEM_REFRACTIVITY>
71.715

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$