Mrv1652309112109072D
20 24 0 0 0 0 999 V2000
1.4622 2.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2589 3.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7090 2.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1906 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4200 1.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7795 1.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9095 0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6800 0.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4871 0.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3021 0.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8205 1.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5240 2.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0424 2.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8574 2.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1540 1.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9690 1.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2655 1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7471 0.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9321 0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6355 1.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 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
1 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
4 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
3 12 1 0 0 0 0
12 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
15 20 1 0 0 0 0
11 20 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0250148
> <DATABASE_NAME>
hmdb
> <SMILES>
C1CC2=C3C1=CC=CC3=CC1=C2C=CC2=CC=CC=C12
> <INCHI_IDENTIFIER>
InChI=1S/C20H14/c1-2-7-16-13(4-1)8-10-17-18-11-9-14-5-3-6-15(20(14)18)12-19(16)17/h1-8,10,12H,9,11H2
> <INCHI_KEY>
KVFJBIQWENJTDM-UHFFFAOYSA-N
> <FORMULA>
C20H14
> <MOLECULAR_WEIGHT>
254.332
> <EXACT_MASS>
254.109550451
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
34
> <JCHEM_AVERAGE_POLARIZABILITY>
30.000374995039056
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
pentacyclo[11.6.1.0^{2,11}.0^{5,10}.0^{17,20}]icosa-1(20),2(11),3,5,7,9,12,14,16-nonaene
> <ALOGPS_LOGP>
6.20
> <JCHEM_LOGP>
5.504792962
> <ALOGPS_LOGS>
-8.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
83.68880000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.41e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pentacyclo[11.6.1.0^{2,11}.0^{5,10}.0^{17,20}]icosa-1(20),2(11),3,5,7,9,12,14,16-nonaene
> <JCHEM_VEBER_RULE>
1
$$$$