Mrv1652304272018532D
17 19 0 0 0 0 999 V2000
0.8250 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3000 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -1.4290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
4 6 2 0 0 0 0
5 12 2 0 0 0 0
6 12 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 15 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
12 14 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
M END
> <DATABASE_ID>
CDB005763
> <DATABASE_NAME>
CDB
> <SMILES>
CC1=CC2=C(C=C1)N=NC=C2C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H12N2/c1-11-7-8-15-13(9-11)14(10-16-17-15)12-5-3-2-4-6-12/h2-10H,1H3
> <INCHI_KEY>
AAUUBEYAXBUHPZ-UHFFFAOYSA-N
> <FORMULA>
C15H12N2
> <MOLECULAR_WEIGHT>
220.275
> <EXACT_MASS>
220.100048394
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
24.272086788086472
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-methyl-4-phenylcinnoline
> <ALOGPS_LOGP>
3.09
> <JCHEM_LOGP>
3.3117772710000004
> <ALOGPS_LOGS>
-4.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
3.5696353788898443
> <JCHEM_POLAR_SURFACE_AREA>
25.78
> <JCHEM_REFRACTIVITY>
70.02000000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.28e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-4-phenylcinnoline
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005763
> <GENERIC_NAME>
6-Methyl-4-phenylcinnoline
$$$$