Mrv1533006041517592D
17 17 0 0 0 0 999 V2000
7.0538 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0538 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7550 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4975 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4975 -11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7550 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7550 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1988 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9413 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6425 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3438 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0863 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7875 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4888 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2313 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6425 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4888 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 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
13 14 2 0 0 0 0
14 15 1 0 0 0 0
10 16 1 0 0 0 0
14 17 1 0 0 0 0
M STY 1 1 SRU
M SCN 1 1 HT
M SAL 1 5 8 9 10 11 16
M SDI 1 4 9.1575 -11.4675 9.1575 -10.4363
M SDI 1 4 11.5913 -10.4363 11.5913 -11.4675
M SBL 1 2 8 12
M SMT 1 n
M END
> <DATABASE_ID>
M2MDB004477
> <DATABASE_NAME>
M2MDB
> <SMILES>
CC(C)=CCC\C(C)=C\CC1=C(O)C=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C16H22O/c1-13(2)7-6-8-14(3)11-12-15-9-4-5-10-16(15)17/h4-5,7,9-11,17H,6,8,12H2,1-3H3/b14-11+
> <INCHI_KEY>
GWMVTXXXCDWZQS-SDNWHVSQSA-N
> <FORMULA>
(C5H8)nC11H14O
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <ALOGPS_LOGP>
5.23
> <ALOGPS_LOGS>
-3.89
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.97e-02 g/l
> <MET_ID>
ECMDB23813
> <GENERIC_NAME>
2-Polyprenylphenol
$$$$