Mrv0541 02241204052D
20 24 0 0 0 0 999 V2000
0.1714 2.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9964 2.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4089 1.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9964 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1714 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2411 1.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1286 0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8411 -0.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8411 -0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1286 -1.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5839 -0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5839 -0.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3018 0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0143 -0.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0143 -0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7292 -1.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7302 -2.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0163 -2.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3013 -2.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3003 -1.3937 0.0000 C 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
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
7 12 2 0 0 0 0
12 13 1 0 0 0 0
4 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
11 20 1 0 0 0 0
15 20 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0249002
> <DATABASE_NAME>
hmdb
> <SMILES>
C1=CC=C2C(=C1)C1=CC3=CC=CC=C3C3=CC=CC2=C13
> <INCHI_IDENTIFIER>
InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H
> <INCHI_KEY>
FTOVXSOBNPWTSH-UHFFFAOYSA-N
> <FORMULA>
C20H12
> <MOLECULAR_WEIGHT>
252.3093
> <EXACT_MASS>
252.093900384
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
29.453549116854276
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
pentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹³,¹⁸]icosa-1(19),2,4,6,8(20),9,11,13,15,17-decaene
> <ALOGPS_LOGP>
6.23
> <JCHEM_LOGP>
5.273404237333333
> <ALOGPS_LOGS>
-7.69
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0
> <JCHEM_REFRACTIVITY>
83.17280000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.21e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
benzo(B)fluoranthene
> <JCHEM_VEBER_RULE>
1
$$$$