25612
Mrv0541 12191221242D
31 30 0 0 0 0 999 V2000
8.7949 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9370 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5080 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6515 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3659 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0804 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8937 -0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5513 -0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2658 0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6081 0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8368 0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1792 0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3226 -0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9802 -0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4647 -0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1223 -0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6947 0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0372 0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4078 0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7502 0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7516 -0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4092 -0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -0.7178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2379 -0.0495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 0.7178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2071 -0.0495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 29 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 5 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 2 0 0 0 0
10 28 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB15960
> <DATABASE_NAME>
YMDB
> <SMILES>
[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])=C([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h2,11H,1,3-10H2
> <INCHI_KEY>
QGFSQVPRCWJZQK-UHFFFAOYSA-N
> <FORMULA>
C10H20O
> <MOLECULAR_WEIGHT>
156.2652
> <EXACT_MASS>
156.151415262
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
20.847550418462944
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
dec-9-en-1-ol
> <ALOGPS_LOGP>
4.01
> <JCHEM_LOGP>
3.1687459496666666
> <ALOGPS_LOGS>
-3.61
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.843942821991913
> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096607371
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
49.785
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.86e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
9-decen-1-ol
> <JCHEM_VEBER_RULE>
1
> <YMDB_ID>
YMDB15960
> <GENERIC_NAME>
9-Decenol
$$$$