Mrv0541 09171416102D
21 21 0 0 0 0 999 V2000
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5394 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8578 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
7 2 1 0 0 0 0
9 6 2 0 0 0 0
9 7 1 0 0 0 0
10 6 1 0 0 0 0
10 8 2 0 0 0 0
11 7 2 0 0 0 0
11 8 1 0 0 0 0
12 3 1 0 0 0 0
12 4 1 0 0 0 0
12 5 1 0 0 0 0
12 8 1 0 0 0 0
13 9 1 0 0 0 0
14 10 1 0 0 0 0
15 11 1 0 0 0 0
16 13 2 0 0 0 0
17 13 2 0 0 0 0
18 14 2 0 0 0 0
19 14 2 0 0 0 0
20 15 2 0 0 0 0
21 15 2 0 0 0 0
M END
> <DATABASE_ID>
FDB029787
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=C(C(=C(C(C)=C1N(=O)=O)N(=O)=O)C(C)(C)C)N(=O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3
> <INCHI_KEY>
XMWRWTSZNLOZFN-UHFFFAOYSA-N
> <FORMULA>
C12H15N3O6
> <MOLECULAR_WEIGHT>
297.264
> <EXACT_MASS>
297.096085227
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
27.182572395076974
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene
> <ALOGPS_LOGP>
3.02
> <JCHEM_LOGP>
4.365097433333332
> <ALOGPS_LOGS>
-4.86
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
137.45999999999998
> <JCHEM_REFRACTIVITY>
76.78039999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.09e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
musk xylene
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029787
> <GENERIC_NAME>
Musk Xylene
$$$$