Mrv1652309042000232D
12 12 0 0 0 0 999 V2000
-0.1168 0.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5978 0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8383 0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1134 1.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5978 -0.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3055 0.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8383 -0.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5461 0.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5978 1.6457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1168 -1.2471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0202 0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5495 -1.2369 0.0000 C 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 2 0 0 0 0
3 8 1 0 0 0 0
4 9 1 0 0 0 0
5 10 2 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 10 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000384
> <DATABASE_NAME>
M2MDB
> <SMILES>
CC1=C(O)C(CN)=C(CO)C=N1
> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
> <INCHI_KEY>
NHZMQXZHNVQTQA-UHFFFAOYSA-N
> <FORMULA>
C8H12N2O2
> <MOLECULAR_WEIGHT>
168.1931
> <EXACT_MASS>
168.089877638
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
17.524325285309423
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
> <ALOGPS_LOGP>
-1.23
> <JCHEM_LOGP>
-1.6069905405485954
> <ALOGPS_LOGS>
-0.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
14.85255410474139
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.809408884689676
> <JCHEM_PKA_STRONGEST_BASIC>
9.612992220108088
> <JCHEM_POLAR_SURFACE_AREA>
79.37
> <JCHEM_REFRACTIVITY>
45.76279999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.90e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pyridoxamine
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB01431
> <GENERIC_NAME>
Pyridoxamine
$$$$