Structure #1
Mrv0541 02241207002D
21 26 0 0 0 0 999 V2000
4.5908 -0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3207 -0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8101 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0507 -1.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2700 -0.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5106 -0.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5401 -1.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0802 0.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8903 0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7004 -2.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5401 -0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2405 -1.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9705 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1604 -0.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2700 -1.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8903 -1.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8101 -0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6203 -1.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5401 -2.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3502 -2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8101 -3.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 4 1 0 0 0 0
2 6 1 0 0 0 0
3 5 2 0 0 0 0
3 7 1 0 0 0 0
4 12 2 0 0 0 0
5 11 1 0 0 0 0
6 13 2 0 0 0 0
7 15 2 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
11 17 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 18 2 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 21 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000966
> <DATABASE_NAME>
M2MDB
> <SMILES>
O1C2C1C1=CC3=CC=CC=C3C3=C1C1=C(C=CC=C21)C=C3
> <INCHI_IDENTIFIER>
InChI=1S/C20H12O/c1-2-6-13-12(4-1)10-16-18-14(13)9-8-11-5-3-7-15(17(11)18)19-20(16)21-19/h1-10,19-20H
> <INCHI_KEY>
XGZQLNASOQVQTD-UHFFFAOYSA-N
> <FORMULA>
C20H12O
> <MOLECULAR_WEIGHT>
268.3087
> <EXACT_MASS>
268.088815006
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
29.84078254063227
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
18-oxahexacyclo[10.7.2.0³,⁸.0⁹,²⁰.0¹⁶,²¹.0¹⁷,¹⁹]henicosa-1,3,5,7,9(20),10,12(21),13,15-nonaene
> <ALOGPS_LOGP>
5.24
> <JCHEM_LOGP>
4.516689320333333
> <ALOGPS_LOGS>
-7.23
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.271506924824319
> <JCHEM_POLAR_SURFACE_AREA>
12.53
> <JCHEM_REFRACTIVITY>
82.9017
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.57e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
benzo(a)pyrene 4,5-oxide
> <JCHEM_VEBER_RULE>
1
> <MET_ID>
ECMDB20118
> <GENERIC_NAME>
Benzo[a]pyrene-4,5-oxide
$$$$