Mrv2104 05262313282D
22 21 0 0 0 0 999 V2000
12.2565 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5421 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8276 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3974 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1131 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1118 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3987 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8263 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9697 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2552 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6842 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5408 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6842 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5408 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
5 4 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 3 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
12 9 1 0 0 0 0
13 10 1 0 0 0 0
15 14 2 0 0 0 0
16 11 1 0 0 0 0
16 14 1 0 0 0 0
17 12 1 0 0 0 0
17 15 1 0 0 0 0
18 13 1 0 0 0 0
19 16 1 0 0 0 0
20 17 2 0 0 0 0
21 18 2 0 0 0 0
22 18 1 0 0 0 0
M END
> <DATABASE_ID>
NP0337455
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCC(O)\C=C\C(=O)CCCCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1/C18H32O4/c1-2-3-8-11-16(19)14-15-17(20)12-9-6-4-5-7-10-13-18(21)22/h14-16,19H,2-13H2,1H3,(H,21,22)/b15-14+
> <INCHI_KEY>
CZGIUGHMJZYXNX-CCEZHUSRNA-N
> <FORMULA>
C18H32O4
> <MOLECULAR_WEIGHT>
312.45
> <EXACT_MASS>
312.23005951
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
38.12396041621858
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(11E)-13-hydroxy-10-oxooctadec-11-enoic acid
> <JCHEM_LOGP>
4.733514805
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.854229494430765
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.021116876991969
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8625600191638796
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
89.53579999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(11E)-13-hydroxy-10-oxooctadec-11-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$