133246
  -OEChem-10051719573D

 30 31  0     1  0  0  0  0  0999 V2000
   -3.5324    1.4411    0.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5893   -1.2082    0.2769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499   -2.4574    0.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -0.5282    0.2130 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151    2.1495    0.1967 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986    1.0907   -0.2987 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163   -1.2478   -0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934    0.2311   -0.7278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991    0.6281   -0.0597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7039    0.2981    0.4301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3029   -0.9287   -0.2718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7541    1.8697    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -0.2728    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649    1.1143    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484   -0.7243   -1.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   -1.4175    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -0.0376   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050    0.8269   -1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973    0.1135    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3667    2.7447    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657    1.7590    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850   -1.8156   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0944    0.1274   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374   -1.5999   -2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867   -0.5971   -2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4286    1.7383   -0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    1.9843   -0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4740   -1.3659    1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873   -0.5059   -0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0877    1.1697   -0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  2  0  0  0  0
  5 12  1  0  0  0  0
  5 14  2  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 27  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02562

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CN=C2NC(N)=NC(=O)C2=N1)[C@@H](O)[C@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4+,6-/m0/s1

> <INCHI_KEY>
ZHQJVZLJDXWFFX-RPDRRWSUSA-N

> <FORMULA>
C9H13N5O3

> <MOLECULAR_WEIGHT>
239.2312

> <EXACT_MASS>
239.101839307

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005623358124408226

> <JCHEM_AVERAGE_POLARIZABILITY>
22.767269838090293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-1,4,6,7-tetrahydropteridin-4-one

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-1.9607441773333334

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.30639551905606

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.22151668203929

> <JCHEM_PKA_STRONGEST_BASIC>
2.5827854919828255

> <JCHEM_POLAR_SURFACE_AREA>
132.66

> <JCHEM_REFRACTIVITY>
57.03320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$