13712
  -OEChem-10051719513D

 28 29  0     1  0  0  0  0  0999 V2000
    1.4721   -0.2245   -0.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    1.8475    0.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927   -2.7899   -0.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659    2.4795   -0.4427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4302   -1.0497    0.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479    0.3485   -0.1708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906    0.7208   -0.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233    0.7607    0.7023 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3835    1.1258    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    0.8028   -0.3389 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7015   -0.4185   -0.2528 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6140   -1.7578    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    1.2726   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005   -0.9976    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219   -1.5086    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937   -0.6117    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940    0.5266    1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230    1.6788   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    0.4971    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332    2.1720    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092   -0.4398   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671   -1.8168    1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302   -1.9360    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825    2.5971    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603   -1.6730    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743    1.3661   -0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2830   -2.5653    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528   -3.6320   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 13  2  0  0  0  0
  5 16  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02256

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@H](C[C@@H]1O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1

> <INCHI_KEY>
MXHRCPNRJAMMIM-SHYZEUOFSA-N

> <FORMULA>
C9H12N2O5

> <MOLECULAR_WEIGHT>
228.202

> <EXACT_MASS>
228.074621504

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001965381721448692

> <JCHEM_AVERAGE_POLARIZABILITY>
21.061427774885466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.49

> <JCHEM_LOGP>
-1.514604078666666

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.907903439872067

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.705729612726527

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9780835884997945

> <JCHEM_POLAR_SURFACE_AREA>
99.1

> <JCHEM_REFRACTIVITY>
51.05490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$