Mrv2104 05262320572D
21 21 0 0 0 0 999 V2000
-2.5263 4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5263 3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8118 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8118 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3829 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0296 2.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4421 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1566 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8711 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5855 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7289 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4434 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1579 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8724 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5868 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3013 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0158 2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3013 1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 4 0 0 0
3 4 2 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
6 8 1 0 0 0 0
8 9 1 0 0 0 0
10 9 1 4 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
M END
> <DATABASE_ID>
NP0338873
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCC=CCC1OC1CC=CCCCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)
> <INCHI_KEY>
BKKGUKSHPCTUGE-UHFFFAOYNA-N
> <FORMULA>
C18H30O3
> <MOLECULAR_WEIGHT>
294.435
> <EXACT_MASS>
294.219494826
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
51
> <JCHEM_AVERAGE_POLARIZABILITY>
36.23630112852452
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
11-[3-(pent-2-en-1-yl)oxiran-2-yl]undec-9-enoic acid
> <JCHEM_LOGP>
5.121958232666666
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167284180836
> <JCHEM_PKA_STRONGEST_BASIC>
-4.2070915337320205
> <JCHEM_POLAR_SURFACE_AREA>
49.83
> <JCHEM_REFRACTIVITY>
88.0397
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
11-[3-(pent-2-en-1-yl)oxiran-2-yl]undec-9-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$