Mrv0541 09061309042D          

 28 30  0  0  0  0            999 V2000
    2.0701    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535    2.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.1271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560    2.9049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9096    4.2333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6359    3.6894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3810    2.9049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3011    3.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504    4.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598    2.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096    5.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951    5.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    6.2677    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960    6.6802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309    6.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7329    5.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559    6.9822    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559    7.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809    6.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694    6.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  2  0  0  0  0
  9 10  1  0  0  0  0
  2 11  2  0  0  0  0
 12  5  1  1  0  0  0
 15 12  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  6  0  0  0
 15 18  1  6  0  0  0
 13 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01154

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=S)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O10P2S/c11-10-13-7-4(8(28)14-10)12-2-15(7)9-6(17)5(16)3(24-9)1-23-27(21,22)25-26(18,19)20/h2-3,5-6,9,16-17H,1H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,28)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
IUTNWRFYTFZSEK-UUOKFMHZSA-N

> <FORMULA>
C10H15N5O10P2S

> <MOLECULAR_WEIGHT>
459.266

> <EXACT_MASS>
459.001485439

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4299437456788553

> <JCHEM_AVERAGE_POLARIZABILITY>
37.84952990123644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(2-amino-6-sulfanylidene-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-2.865535199697445

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.1105394495491843

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7323414758860578

> <JCHEM_PKA_STRONGEST_BASIC>
3.8883436040503194

> <JCHEM_POLAR_SURFACE_AREA>
231.20999999999998

> <JCHEM_REFRACTIVITY>
93.92439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01154

> <NAME>
Thioguanosine diphosphate

> <UNII>
TDS82YCU9L

$$$$