Mrv0541 02231219202D
17 18 0 0 0 0 999 V2000
9.9210 -11.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9210 -10.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6452 -11.4226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2007 -11.4226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6414 -9.7518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2007 -9.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3919 -11.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4916 -11.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3655 -10.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4916 -10.1742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2007 -8.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7788 -11.4113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0746 -9.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7836 -10.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0784 -8.9371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4965 -9.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7836 -10.9851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 2 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
M END
> <DATABASE_ID>
FDB022828
> <DATABASE_NAME>
foodb
> <SMILES>
CC(O)C(=O)C1CNC2=C(N1)C(=O)NC(N)=N2
> <INCHI_IDENTIFIER>
InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,12,15H,2H2,1H3,(H4,10,11,13,14,17)
> <INCHI_KEY>
HKCYZTKHPLJZDR-UHFFFAOYSA-N
> <FORMULA>
C9H13N5O3
> <MOLECULAR_WEIGHT>
239.2312
> <EXACT_MASS>
239.101839307
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
22.58968228071039
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-amino-6-(2-hydroxypropanoyl)-3,4,5,6,7,8-hexahydropteridin-4-one
> <ALOGPS_LOGP>
-1.55
> <JCHEM_LOGP>
-1.7059502636666668
> <ALOGPS_LOGS>
-2.29
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.6656059189372
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.117783698142386
> <JCHEM_PKA_STRONGEST_BASIC>
4.6153386692917575
> <JCHEM_POLAR_SURFACE_AREA>
128.84
> <JCHEM_REFRACTIVITY>
67.8667
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.21e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-lactoyl tetrahydropterin
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022828
> <GENERIC_NAME>
6-Lactoyltetrahydropterin
$$$$