Mrv1652307282022222D
17 19 0 0 0 0 999 V2000
0.3020 4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5559 6.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2704 6.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 6.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2704 5.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 5.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5395 1.2375 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
-0.4125 3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 4.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5559 5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 4.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 4.4270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5559 4.4270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 3.1895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 2 0 0 0 0
8 7 1 0 0 0 0
10 1 1 0 0 0 0
10 9 2 0 0 0 0
11 7 1 0 0 0 0
11 8 1 0 0 0 0
12 5 2 0 0 0 0
12 6 1 0 0 0 0
13 9 1 0 0 0 0
13 11 1 0 0 0 0
15 10 1 0 0 0 0
15 14 2 0 0 0 0
16 12 1 0 0 0 0
16 14 1 0 0 0 0
17 13 2 0 0 0 0
17 14 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006249
> <DATABASE_NAME>
CDB
> <SMILES>
CC1=CC(=NC(NC2=CC=CC=C2)=N1)C1CC1
> <INCHI_IDENTIFIER>
InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)
> <INCHI_KEY>
HAORKNGNJCEJBX-UHFFFAOYSA-N
> <FORMULA>
C14H15N3
> <MOLECULAR_WEIGHT>
225.289
> <EXACT_MASS>
225.126597495
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
25.79011476554563
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine
> <ALOGPS_LOGP>
3.81
> <JCHEM_LOGP>
3.2109838139999995
> <ALOGPS_LOGS>
-3.37
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.630233546093951
> <JCHEM_PKA_STRONGEST_BASIC>
3.1008472374569296
> <JCHEM_POLAR_SURFACE_AREA>
37.81
> <JCHEM_REFRACTIVITY>
67.7367
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.66e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
cyprodinil
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB006249
> <GENERIC_NAME>
Cyprodinil
$$$$