Mrv2104 05272301312D
21 21 0 0 0 0 999 V2000
-9.4283 5.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4283 4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7138 4.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7138 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9993 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2849 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8724 4.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4599 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7454 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0309 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3164 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6020 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1730 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4586 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7441 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0296 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6849 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3993 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1138 3.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3993 2.1434 0.0000 O 0 5 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 2 0 0 0 0
9 10 1 4 0 0 0
10 11 2 0 0 0 0
11 12 1 4 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 2 0 0 0 0
19 21 1 0 0 0 0
M CHG 1 21 -1
M END
> <DATABASE_ID>
NP0339673
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCC=CCC1OC1=CC=CCCCCCCCC([O-])=O
> <INCHI_IDENTIFIER>
InChI=1/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/p-1
> <INCHI_KEY>
YZBZORUZOSCZRN-UHFFFAOYNA-M
> <FORMULA>
C18H27O3
> <MOLECULAR_WEIGHT>
291.412
> <EXACT_MASS>
291.196568309
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
48
> <JCHEM_AVERAGE_POLARIZABILITY>
35.40715646818208
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
11-[3-(pent-2-en-1-yl)oxiran-2-ylidene]undec-9-enoate
> <JCHEM_LOGP>
4.789701629666666
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283963382
> <JCHEM_PKA_STRONGEST_BASIC>
-4.874557346691818
> <JCHEM_POLAR_SURFACE_AREA>
52.66
> <JCHEM_REFRACTIVITY>
100.3702
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
11-[3-(pent-2-en-1-yl)oxiran-2-ylidene]undec-9-enoate
> <JCHEM_VEBER_RULE>
0
$$$$