6029
  -OEChem-10051720013D

 29 30  0     1  0  0  0  0  0999 V2000
   -1.3647   -0.5406    1.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427    2.3466   -1.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4093    1.5468    0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215   -3.0728    0.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410    2.3481    0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5491   -0.9633   -0.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    0.2101    0.2587 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374    0.6979    0.1557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671    0.9713   -0.8022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7968    0.5760   -0.4986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6539    0.5853    0.4822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6101   -0.7014    0.3085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5029   -1.9500   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412    1.1721    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -1.0978   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2654   -1.5349   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3965   -0.5935   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    0.3959   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241    0.4672   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899    1.3964    1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922   -0.8362    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -1.9065   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267   -2.0953   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    2.5393   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270    1.5808    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135   -1.8036   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   -3.8569   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919    1.3721    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709   -2.5628   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02745

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
DRTQHJPVMGBUCF-XVFCMESISA-N

> <FORMULA>
C9H12N2O6

> <MOLECULAR_WEIGHT>
244.2014

> <EXACT_MASS>
244.069536126

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0019904850593716263

> <JCHEM_AVERAGE_POLARIZABILITY>
21.809000940587058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-2.415242141666667

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.620123384629311

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.700740441527786

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9802996389517045

> <JCHEM_POLAR_SURFACE_AREA>
119.32999999999998

> <JCHEM_REFRACTIVITY>
52.56559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$