Mrv1652309042000222D          

 26 27  0  0  0  0            999 V2000
10003.235710001.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.522010001.0910    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
10003.949210001.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.870310001.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.255910000.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.949210000.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.667010001.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.870310002.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.185510001.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.424810000.3196    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10003.2357 9999.8552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10004.6670 9999.8552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10005.378610001.0910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.472010001.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.378610000.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.758110001.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.0922 9999.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9997.615910001.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.743310000.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.919010000.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.902110001.0910    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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 9996.184010001.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.488810000.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  4  8  1  0  0  0  0
  6 11  1  0  0  0  0
  9 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
  9  4  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  5  2  2  0  0  0  0
  2  4  1  0  0  0  0
  3  7  2  0  0  0  0
  7 13  1  0  0  0  0
 13 15  2  0  0  0  0
 15 12  1  0  0  0  0
 12  6  2  0  0  0  0
  3  6  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
CDB004908

> <DATABASE_NAME>
CDB

> <SMILES>
CC1=C(CCOP(O)(=O)OP(O)(O)=O)SC=[N+]1CC1=CN=C(C)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1

> <INCHI_KEY>
AYEKOFBPNLCAJY-UHFFFAOYSA-O

> <FORMULA>
C12H19N4O7P2S

> <MOLECULAR_WEIGHT>
425.314

> <EXACT_MASS>
425.044967696

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.9637991067903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <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)-4-methyl-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-5.79955409211528

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.2177664195972664

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7783059358514746

> <JCHEM_PKA_STRONGEST_BASIC>
5.534004899065866

> <JCHEM_POLAR_SURFACE_AREA>
168.97

> <JCHEM_REFRACTIVITY>
95.1455

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiamin pyrophosphate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB004908

> <GENERIC_NAME>
Thiamine pyrophosphate

$$$$