Mrv1652304272018512D
13 12 0 0 0 0 999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4290 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1435 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2869 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0014 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7159 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4304 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1449 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8593 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5739 0.0000 0.0000 O 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 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
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB15915
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCCCCCCCCO
> <INCHI_IDENTIFIER>
InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3
> <INCHI_KEY>
LQZZUXJYWNFBMV-UHFFFAOYSA-N
> <FORMULA>
C12H26O
> <MOLECULAR_WEIGHT>
186.3342
> <EXACT_MASS>
186.198365454
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
25.859642681042505
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
dodecan-1-ol
> <ALOGPS_LOGP>
5.36
> <JCHEM_LOGP>
4.3618712660000005
> <ALOGPS_LOGS>
-4.86
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214
> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
58.9429
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.60e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-dodecanol
> <JCHEM_VEBER_RULE>
1
> <YMDB_ID>
YMDB15915
> <GENERIC_NAME>
1-Dodecanol
$$$$