Mrv1652303202019002D
9 9 0 0 0 0 999 V2000
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4 1 2 0 0 0 0
5 2 2 0 0 0 0
6 3 2 0 0 0 0
7 1 1 0 0 0 0
7 2 1 0 0 0 0
8 1 1 0 0 0 0
8 3 1 0 0 0 0
9 2 1 0 0 0 0
9 3 1 0 0 0 0
M END
> <DATABASE_ID>
CDB000497
> <DATABASE_NAME>
CDB
> <SMILES>
N=C1NC(=N)NC(=N)N1
> <INCHI_IDENTIFIER>
InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)
> <INCHI_KEY>
JDSHMPZPIAZGSV-UHFFFAOYSA-N
> <FORMULA>
C3H6N6
> <MOLECULAR_WEIGHT>
126.1199
> <EXACT_MASS>
126.065394222
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
11.244712374925001
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,3,5-triazinane-2,4,6-triimine
> <ALOGPS_LOGP>
-1.87
> <JCHEM_LOGP>
-0.6635271439999999
> <ALOGPS_LOGS>
-2.30
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
13.176350477302485
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.112796421897681
> <JCHEM_PKA_STRONGEST_BASIC>
23.06535084226821
> <JCHEM_POLAR_SURFACE_AREA>
107.64000000000001
> <JCHEM_REFRACTIVITY>
62.1438
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.25e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
melamine
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000497
> <GENERIC_NAME>
Melamine
$$$$