Structure #1
  Mrv0541 02231216112D          

 29 30  0  0  0  0            999 V2000
    1.7410   -1.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683   -0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890   -2.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424   -0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864    0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9564   -1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085    0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478   -0.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890   -1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    1.4211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629   -0.8399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    0.5812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.5812    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2729    0.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758   -2.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738   -3.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -2.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -3.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449   -2.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -2.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -3.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -3.0882    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785   -1.3658    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6 11  2  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 29  1  0  0  0  0
 20 27  1  0  0  0  0
 21 27  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 28  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  CHG  1  18   1
M  END
> <DATABASE_ID>
DB02410

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)C1=[N+](CC2=CN=C(C)N=C2N)C(C)=C(CCOP(O)(=O)OP(O)(O)=O)S1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p+1

> <INCHI_KEY>
GYRGKLZCJRVYRV-UHFFFAOYSA-O

> <FORMULA>
C14H21N4O8P2S

> <MOLECULAR_WEIGHT>
467.351

> <EXACT_MASS>
467.055532382

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.217346212050722

> <JCHEM_AVERAGE_POLARIZABILITY>
40.56987905141889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-acetyl-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-6.987454994289273

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.2198217435982355

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7785787468299352

> <JCHEM_PKA_STRONGEST_BASIC>
6.479478470953687

> <JCHEM_POLAR_SURFACE_AREA>
186.03999999999996

> <JCHEM_REFRACTIVITY>
105.20779999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02410

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01790

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Acetyl-3-[(4-Amino-2-Methyl-5-Pyrimidinyl)Methyl]-4-Methyl-5-(4,6,6-Trihydroxy-3,5-Dioxa-4,6-Diphosphahex-1-Yl)Thiazolium Inner Salt P,P'-Dioxide

$$$$