PC-Compounds ::= {
{
id {
id cid 57511246
},
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,
55,
56
},
element {
br,
br,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
5,
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,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21
},
aid2 {
5,
6,
22,
56,
22,
6,
7,
23,
8,
24,
9,
25,
26,
10,
27,
28,
11,
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,
20,
47,
48,
21,
49,
50,
22,
51,
52,
53,
54,
55
},
order {
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 1,
top 7,
bottom 6,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 2,
top 8,
bottom 5,
below 24,
parity counterclockwise,
type tetrahedral
}
},
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,
55,
56
},
conformers {
{
x {
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 120632, 10, -4 },
{ 94651, 10, -4 },
{ 129292, 10, -4 },
{ 85991, 10, -4 },
{ 137953, 10, -4 },
{ 77331, 10, -4 },
{ 146613, 10, -4 },
{ 68671, 10, -4 },
{ 155273, 10, -4 },
{ 6001, 10, -3 },
{ 163933, 10, -4 },
{ 5135, 10, -3 },
{ 172594, 10, -4 },
{ 4269, 10, -3 },
{ 181254, 10, -4 },
{ 3403, 10, -3 },
{ 106603, 10, -4 },
{ 108681, 10, -4 },
{ 116647, 10, -4 },
{ 124617, 10, -4 },
{ 98637, 10, -4 },
{ 90666, 10, -4 },
{ 133278, 10, -4 },
{ 125307, 10, -4 },
{ 82006, 10, -4 },
{ 89976, 10, -4 },
{ 133967, 10, -4 },
{ 141938, 10, -4 },
{ 81316, 10, -4 },
{ 73346, 10, -4 },
{ 150598, 10, -4 },
{ 142628, 10, -4 },
{ 64685, 10, -4 },
{ 72656, 10, -4 },
{ 151288, 10, -4 },
{ 159258, 10, -4 },
{ 63996, 10, -4 },
{ 56025, 10, -4 },
{ 167919, 10, -4 },
{ 159948, 10, -4 },
{ 47365, 10, -4 },
{ 55335, 10, -4 },
{ 168608, 10, -4 },
{ 176579, 10, -4 },
{ 46675, 10, -4 },
{ 38705, 10, -4 },
{ 184354, 10, -4 },
{ 186623, 10, -4 },
{ 178154, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 56, 10, -2 },
{ -56, 10, -2 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -2869, 10, -4 },
{ 56, 10, -2 },
{ 7869, 10, -4 },
{ -6, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up
},
aid1 {
5,
6
},
aid2 {
1,
2
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 26, 10, 1 }
},
{
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 16
},
{
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 '00000371F07830000018000000000000000000000000000000000000
00000000000000000000001A0040080001C8008080000208000002000800009008000000000000
0000000100002000001200000000400004000000000188C8A08000000000000000000000000000
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 "(9S,10S)-9,10-dibromooctadecanoic 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 "(9S,10S)-9,10-dibromooctadecanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(9S,10S)-9,10-dibromooctadecanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(9S,10S)-9,10-dibromooctadecanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(9S,10S)-9,10-bis(bromanyl)octadecanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(9S,10S)-9,10-dibromostearic 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/C18H34Br2O2/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-
8-6-9-12-15-18(21)22/h16-17H,2-15H2,1H3,(H,21,22)/t16-,17-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "UXHXSKUOVZUHBJ-IRXDYDNUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 8, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "442.09051"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H34Br2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "442.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCC(C(CCCCCCCC(=O)O)Br)Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCC[C@@H]([C@H](CCCCCCCC(=O)O)Br)Br"
},
{
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 "440.09256"
}
},
count {
heavy-atom 22,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}