PC-Compounds ::= {
{
id {
id cid 16213466
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
element {
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
isotope {
{
aid 3,
value 13
},
{
aid 4,
value 13
},
{
aid 5,
value 13
},
{
aid 6,
value 13
},
{
aid 7,
value 13
},
{
aid 8,
value 13
},
{
aid 9,
value 13
},
{
aid 10,
value 13
},
{
aid 11,
value 13
},
{
aid 12,
value 13
},
{
aid 13,
value 13
},
{
aid 14,
value 13
},
{
aid 15,
value 13
},
{
aid 16,
value 13
},
{
aid 17,
value 13
},
{
aid 18,
value 13
},
{
aid 19,
value 13
},
{
aid 20,
value 13
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
18,
19,
19,
19
},
aid2 {
20,
54,
20,
4,
5,
21,
22,
8,
23,
24,
11,
25,
26,
7,
9,
27,
28,
10,
29,
30,
12,
31,
32,
13,
33,
34,
14,
35,
36,
15,
37,
38,
16,
39,
40,
17,
41,
42,
18,
43,
44,
19,
45,
46,
17,
47,
48,
20,
49,
50,
51,
52,
53
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 16,
ltop 12,
lbottom 47,
right 17,
rtop 13,
rbottom 48,
parity same,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
conformers {
{
x {
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 111972, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 5135, 10, -3 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 4269, 10, -3 },
{ 111972, 10, -4 },
{ 3403, 10, -3 },
{ 118172, 10, -4 },
{ 105772, 10, -4 },
{ 118172, 10, -4 },
{ 105772, 10, -4 },
{ 118172, 10, -4 },
{ 105772, 10, -4 },
{ 80431, 10, -4 },
{ 74231, 10, -4 },
{ 71771, 10, -4 },
{ 65571, 10, -4 },
{ 118172, 10, -4 },
{ 105772, 10, -4 },
{ 89091, 10, -4 },
{ 82891, 10, -4 },
{ 6311, 10, -3 },
{ 5691, 10, -3 },
{ 118172, 10, -4 },
{ 105772, 10, -4 },
{ 118172, 10, -4 },
{ 105772, 10, -4 },
{ 97751, 10, -4 },
{ 91551, 10, -4 },
{ 5445, 10, -3 },
{ 4825, 10, -3 },
{ 118172, 10, -4 },
{ 105772, 10, -4 },
{ 117341, 10, -4 },
{ 103312, 10, -4 },
{ 4579, 10, -3 },
{ 3959, 10, -3 },
{ 111972, 10, -4 },
{ 118172, 10, -4 },
{ 105772, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 75, 10, -2 },
{ -75, 10, -2 },
{ -25, 10, -2 },
{ 75, 10, -2 },
{ -125, 10, -2 },
{ 275, 10, -2 },
{ 225, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ 175, 10, -2 },
{ -225, 10, -2 },
{ 275, 10, -2 },
{ 375, 10, -2 },
{ 125, 10, -2 },
{ -325, 10, -2 },
{ 375, 10, -2 },
{ 425, 10, -2 },
{ 75, 10, -2 },
{ -425, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ 22131, 10, -4 },
{ 32869, 10, -4 },
{ 17131, 10, -4 },
{ 27869, 10, -4 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ 27131, 10, -4 },
{ 37869, 10, -4 },
{ 12131, 10, -4 },
{ 22869, 10, -4 },
{ -225, 10, -2 },
{ -225, 10, -2 },
{ 275, 10, -2 },
{ 275, 10, -2 },
{ 32131, 10, -4 },
{ 42869, 10, -4 },
{ 7131, 10, -4 },
{ 17869, 10, -4 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ 406, 10, -2 },
{ 487, 10, -2 },
{ 2131, 10, -4 },
{ 12869, 10, -4 },
{ -487, 10, -2 },
{ -425, 10, -2 },
{ -425, 10, -2 },
{ 44, 10, -2 }
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 234, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 15
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07830000000000000000000000000000000000000000000
00000000000000000000001A00000800000800808000020800000200880020D208000000002000
0008080100000800001200010000400004800008000388C8A08000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-13C18)oc
tadec-9-enoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-9-octadecenoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-<
SUP>13C18)octadec-9-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-13C18)oc
tadec-9-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-13C18)oc
tadec-9-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-13C18)oc
tadec-9-enoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-
17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-/i1+1,2+1,3+1,4+1,5+1,6+1,7
+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1,17+1,18+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ZQPPMHVWECSIRJ-IGBBIXMTSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 65, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "300.31626736"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H34O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "300.33"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCC=CCCCCCCCC(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[13CH3][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2]/[
13CH]=[13CH]\[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13C](=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 373, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "300.31626736"
}
},
count {
heavy-atom 20,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 18,
covalent-unit 1,
tautomers -1
}
}
}