Structure #1
Mrv0541 02241207002D
22 26 0 0 0 0 999 V2000
1.3333 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6033 -0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8734 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6835 -1.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4936 -1.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2236 1.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0337 1.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6540 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4641 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8439 -0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4135 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6835 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0337 -0.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1139 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3038 0.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3839 -0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7342 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9535 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7637 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1941 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5443 0.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4641 -1.1466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 11 1 0 0 0 0
3 12 2 0 0 0 0
4 5 2 0 0 0 0
4 11 1 0 0 0 0
5 13 1 0 0 0 0
6 7 2 0 0 0 0
6 12 1 0 0 0 0
7 15 1 0 0 0 0
8 9 2 0 0 0 0
8 14 1 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 18 2 0 0 0 0
12 18 1 0 0 0 0
13 19 2 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
20 22 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000967
> <DATABASE_NAME>
M2MDB
> <SMILES>
OC1C=CC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2C1O
> <INCHI_IDENTIFIER>
InChI=1S/C20H14O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,17,20-22H
> <INCHI_KEY>
YDXRLMMGARHIIC-UHFFFAOYSA-N
> <FORMULA>
C20H14O2
> <MOLECULAR_WEIGHT>
286.324
> <EXACT_MASS>
286.099379692
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
31.453707204272707
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
pentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,7,9(19),10,12(20),13,15,17-nonaene-5,6-diol
> <ALOGPS_LOGP>
3.61
> <JCHEM_LOGP>
3.307152816
> <ALOGPS_LOGS>
-5.32
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.692725009540293
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.150086073878729
> <JCHEM_PKA_STRONGEST_BASIC>
-3.373702433945751
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
88.04439999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.37e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
benzo(a)pyrene 7,8-diol
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20119
> <GENERIC_NAME>
Benzo[a]pyrene-7,8-diol
$$$$