Mrv1652304272019002D
10 11 0 0 0 0 999 V2000
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
-1.6500 1.4290 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
-0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 1.4290 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
-0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 5 1 0 0 0 0
2 6 1 0 0 0 0
3 4 1 0 0 0 0
3 7 2 0 0 0 0
4 8 2 0 0 0 0
5 9 2 0 0 0 0
6 10 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
9 10 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB01393
> <DATABASE_NAME>
YMDB
> <SMILES>
C1=CC2=CC=CC=C2C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
> <INCHI_KEY>
UFWIBTONFRDIAS-UHFFFAOYSA-N
> <FORMULA>
C10H8
> <MOLECULAR_WEIGHT>
128.1705
> <EXACT_MASS>
128.062600256
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
14.563251992506022
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
naphthalene
> <ALOGPS_LOGP>
3.33
> <JCHEM_LOGP>
2.9627225726666664
> <ALOGPS_LOGS>
-3.29
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
42.5082
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.61e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
naphthalene
> <JCHEM_VEBER_RULE>
1
> <YMDB_ID>
YMDB01393
> <GENERIC_NAME>
naphthalene
> <SYNONYMS>
Albocarbon; Camphor tar; Dezodorator; Mighty rd1; Moth balls; Moth flakes; naftaleno; naftalina; naphtalene; naphtaline; Naphthalen; Naphthalene; Naphthalin; Naphthaline; Naphthene; Tar camphor; White tar
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