Mrv0541 02231219482D          

 29 30  0  0  0  0            999 V2000
   11.6999   -3.9612    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7233   -3.5132    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.0287   -2.9320    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.2081   -2.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2383   -4.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3906   -3.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1149   -2.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8492   -3.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4514   -2.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0558   -3.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9425   -3.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6632   -6.1907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8067   -4.9532    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.3778   -7.4282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8067   -7.4282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2798   -3.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4178   -4.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9329   -4.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0923   -5.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4952   -3.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0923   -8.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7319   -6.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8929   -4.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0923   -7.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3778   -6.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1124   -4.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5604   -5.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0923   -6.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8067   -6.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  2  0  0  0  0
  5 17  1  0  0  0  0
  9 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 19  1  0  0  0  0
 13 23  2  0  0  0  0
 13 27  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  2  0  0  0  0
 15 24  2  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
 19 28  1  0  0  0  0
 21 24  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  2  0  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
BMDB0003904

> <DATABASE_NAME>
bmdb

> <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/C14H22N4O8P2S/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/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p+1

> <INCHI_KEY>
RRUVJGASJONMDY-UHFFFAOYSA-O

> <FORMULA>
C14H23N4O8P2S

> <MOLECULAR_WEIGHT>
469.367

> <EXACT_MASS>
469.071182446

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.310059752283976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-6.934773039591691

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.197843720779322

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.778305054463372

> <JCHEM_PKA_STRONGEST_BASIC>
5.531124960768812

> <JCHEM_POLAR_SURFACE_AREA>
189.2

> <JCHEM_REFRACTIVITY>
116.57950000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-Hydroxyethyl-ThPP

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003904

> <GENERIC_NAME>
2-(a-Hydroxyethyl)thiamine diphosphate

> <SYNONYMS>
2-(alpha-Hydroxyethyl)thiamine diphosphate; 2-(alpha-Hydroxyethyl)thiamine diphosphic acid; 2-Hydroxyethyl-ThPP; 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-2-(1-hydroxyethyl)-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)- P,P'-dioxide; 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-2-(1-hydroxyethyl)-5-(2-hydroxyethyl)-4-methyl- 5-(trihydrogen pyrophosphate) (8CI); Thiazolium

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