Mrv1652309112100232D
15 17 0 0 0 0 999 V2000
-1.8212 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
4 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
9 14 1 0 0 0 0
14 15 1 0 0 0 0
7 15 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0245294
> <DATABASE_NAME>
hmdb
> <SMILES>
N1C2=CC=CC=C2C=C1C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C14H11N/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14/h1-10,15H
> <INCHI_KEY>
KLLLJCACIRKBDT-UHFFFAOYSA-N
> <FORMULA>
C14H11N
> <MOLECULAR_WEIGHT>
193.249
> <EXACT_MASS>
193.089149358
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
22.429685490742845
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-phenyl-1H-indole
> <ALOGPS_LOGP>
4.12
> <JCHEM_LOGP>
3.6392342946666667
> <ALOGPS_LOGS>
-4.09
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.097168261100105
> <JCHEM_POLAR_SURFACE_AREA>
15.79
> <JCHEM_REFRACTIVITY>
62.15820000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.58e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1H-indole, 2-phenyl-
> <JCHEM_VEBER_RULE>
1
$$$$