camphor
Mrv1652304022019362D
11 12 0 0 1 0 999 V2000
1.6436 0.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9807 -0.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2526 0.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1407 -0.9495 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5004 -1.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1351 -2.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9106 -1.6699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9094 -2.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6411 -2.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9087 -2.8206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9362 -1.4148 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
2 7 1 0 0 0 0
7 8 1 1 0 0 0
7 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
4 11 1 6 0 0 0
M END
> <DATABASE_ID>
FDB097242
> <DATABASE_NAME>
foodb
> <SMILES>
CC1(C)[C@H]2CC[C@@]1(C)C(=O)C2
> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10-/m0/s1
> <INCHI_KEY>
DSSYKIVIOFKYAU-XVKPBYJWSA-N
> <FORMULA>
C10H16O
> <MOLECULAR_WEIGHT>
152.237
> <EXACT_MASS>
152.120115135
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
27
> <JCHEM_AVERAGE_POLARIZABILITY>
26.37650790449669
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
> <ALOGPS_LOGP>
2.85
> <JCHEM_LOGP>
2.5529855899999996
> <ALOGPS_LOGS>
-2.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.485708558665737
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
44.492000000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.80e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(+-)-camphor
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB097242
> <GENERIC_NAME>
Camphor
$$$$