Mrv1652304282021232D          

 22 23  0  0  0  0            999 V2000
10001.364010000.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.999710001.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.3640 9998.7200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.607310000.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8929 9999.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.2141 9998.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.180710000.3662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4682 9999.9530    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8804 9999.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.755810000.3662    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
 9996.0579 9999.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.982110000.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3147 9999.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5696 9999.1782    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10000.3946 9999.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6495 9999.9628    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
10002.790110000.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.0756 9999.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.0756 9999.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.7901 9998.7172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.5046 9999.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5046 9999.9547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 16  2  0  0  0  0
  1 16  1  0  0  0  0
 12  2  1  0  0  0  0
 13  4  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 21 22  2  0  0  0  0
  1 18  1  0  0  0  0
 19  3  1  0  0  0  0
 21  6  1  0  0  0  0
M  CHG  2  10  -1  16   1
M  END
> <DATABASE_ID>
YMDB00164

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)

> <INCHI_KEY>
HZSAJDVWZRBGIF-UHFFFAOYSA-N

> <FORMULA>
C12H17N4O4PS

> <MOLECULAR_WEIGHT>
344.327

> <EXACT_MASS>
344.070812254

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.956487685608256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(hydrogen phosphonooxy)ethyl]-4-methyl-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-1.68

> <JCHEM_LOGP>
-5.696316403219863

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.712600648963036

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6589988406382288

> <JCHEM_PKA_STRONGEST_BASIC>
5.507552519532389

> <JCHEM_POLAR_SURFACE_AREA>
125.27000000000001

> <JCHEM_REFRACTIVITY>
83.15090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(hydrogen phosphonooxy)ethyl]-4-methyl-1,3-thiazol-3-ium

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00164

> <GENERIC_NAME>
Thiamine monophosphate

> <SYNONYMS>
Aneurin-monophosphorsaeureester; Aneurine monophosphate; Monofosfotiamina; Monophosphoric ester of thiamine; Monophosphothiamine; Monophosphothiaminum; Phosphothiaminum; Thiamin dihydrogenphosphate; thiamin monophosphate; Thiamin phosphate; Thiamine monophosphate; Thiamine monophosphate dihydrate; Thiamine monophosphic acid; thiamine phosphate; Tiamina monofosfato; TMP; tmp, thiamin phosphate

$$$$