6031
  -OEChem-10051720153D

 39 40  0     1  0  0  0  0  0999 V2000
   -3.1453    0.9424    0.8620 P   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9733   -1.3050   -0.8461 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316    1.4751    1.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    3.9082   -0.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950    1.8732   -1.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708    1.5807    1.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -0.5270    0.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171   -0.3116   -0.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288    2.0123   -0.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533    0.5938    2.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1898   -4.4592    0.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6274   -2.1007    0.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285   -2.4126   -1.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9530   -0.6269   -1.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -0.3958    0.2854 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952   -2.4841    0.1809 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3436    2.9405   -0.7389 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0669    1.6496   -1.0600 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4268    2.5174    0.4007 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2488    1.0389    0.3189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9038    1.9505   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967   -1.0868    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -1.1041    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885   -2.4360    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -3.2329    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315    3.3856   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    1.0223   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525    3.3265    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670    1.3990    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748    1.0800   -0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    2.7153   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485    3.5738    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    1.0121   -1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499   -0.5413    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683   -3.0012    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378   -2.9538    0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048    2.8160    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3735   -2.7148    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405   -3.0947   -2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5 18  1  0  0  0  0
  5 33  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  2  0  0  0  0
  9 37  1  0  0  0  0
 11 25  2  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 22  1  0  0  0  0
 16 25  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 23 24  2  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03435

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
XCCTYIAWTASOJW-XVFCMESISA-N

> <FORMULA>
C9H14N2O12P2

> <MOLECULAR_WEIGHT>
404.1612

> <EXACT_MASS>
404.002196946

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4326609988125516

> <JCHEM_AVERAGE_POLARIZABILITY>
30.434393627025816

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-2.960606651999999

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.210398156718922

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.771742960144029

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6645433628407056

> <JCHEM_POLAR_SURFACE_AREA>
212.38999999999996

> <JCHEM_REFRACTIVITY>
74.31139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$