Thiamine.mol
  Mrv0541 02231218502D          

 18 19  0  0  0  0            999 V2000
    1.6500    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4 11  2  0  0  0  0
 12 13  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
 12 17  1  0  0  0  0
  7 12  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000942

> <DATABASE_NAME>
bmdb

> <SMILES>
NC1=NC(=O)C2=C(NCC(N2)C(O)C(O)CO)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h3-4,6,12,15-17H,1-2H2,(H4,10,11,13,14,18)

> <INCHI_KEY>
XHIXPVCTDRNTTC-UHFFFAOYSA-N

> <FORMULA>
C9H15N5O4

> <MOLECULAR_WEIGHT>
257.2465

> <EXACT_MASS>
257.112403993

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
24.365127427601145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-(1,2,3-trihydroxypropyl)-1,4,5,6,7,8-hexahydropteridin-4-one

> <ALOGPS_LOGP>
-2.19

> <JCHEM_LOGP>
-3.709039727333333

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.136413073858211

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.009066642719567

> <JCHEM_PKA_STRONGEST_BASIC>
3.577781487756159

> <JCHEM_POLAR_SURFACE_AREA>
152.23000000000002

> <JCHEM_REFRACTIVITY>
69.97710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-(1,2,3-trihydroxypropyl)-5,6,7,8-tetrahydro-1H-pteridin-4-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000942

> <GENERIC_NAME>
Tetrahydroneopterin

> <SYNONYMS>
1-(2-amino-5,6,7,8-tetrahydro-4-hydroxy-6-pteridinyl)-1,2,3-Propanetriol; 5,6,7,8-Tetrahydroneopterin

$$$$