PC-Compounds ::= {
{
id {
id cid 16717626
},
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
},
element {
ga,
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
1,
2,
3,
4,
5,
6,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22
},
aid2 {
2,
3,
4,
8,
9,
10,
17,
18,
19,
11,
14,
12,
15,
13,
16,
17,
23,
18,
24,
19,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
20,
21,
22,
35,
36,
37,
38,
39,
40,
41,
42,
43
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
single,
double,
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
}
},
stereo {
planar {
left 8,
ltop 2,
lbottom 14,
right 11,
rtop 17,
rbottom 23,
parity same,
type planar
},
planar {
left 9,
ltop 3,
lbottom 15,
right 12,
rtop 18,
rbottom 24,
parity same,
type planar
},
planar {
left 10,
ltop 4,
lbottom 16,
right 13,
rtop 19,
rbottom 25,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 85991, 10, -4 },
{ 3732, 10, -3 },
{ 40611, 10, -4 },
{ 65762, 10, -4 },
{ 71962, 10, -4 },
{ 78162, 10, -4 },
{ 57741, 10, -4 },
{ 6001, 10, -3 },
{ 51541, 10, -4 },
{ 4042, 10, -3 },
{ 31951, 10, -4 },
{ 3422, 10, -3 },
{ 92382, 10, -4 },
{ 94651, 10, -4 },
{ 86182, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 48441, 10, -4 },
{ 54641, 10, -4 },
{ 60841, 10, -4 }
},
y {
{ 69, 10, -2 },
{ 119, 10, -2 },
{ 119, 10, -2 },
{ -31, 10, -2 },
{ 269, 10, -2 },
{ 119, 10, -2 },
{ -181, 10, -2 },
{ 69, 10, -2 },
{ 219, 10, -2 },
{ -81, 10, -2 },
{ 119, 10, -2 },
{ 269, 10, -2 },
{ -181, 10, -2 },
{ -31, 10, -2 },
{ 269, 10, -2 },
{ -31, 10, -2 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ -231, 10, -2 },
{ 269, 10, -2 },
{ 269, 10, -2 },
{ -331, 10, -2 },
{ 88, 10, -2 },
{ 331, 10, -2 },
{ -212, 10, -2 },
{ -31, 10, -2 },
{ -93, 10, -2 },
{ -31, 10, -2 },
{ 21531, 10, -4 },
{ 3, 10, 0 },
{ 32269, 10, -4 },
{ 2269, 10, -4 },
{ -0, 10, 0 },
{ -8469, 10, -4 },
{ 21531, 10, -4 },
{ 3, 10, 0 },
{ 32269, 10, -4 },
{ 32269, 10, -4 },
{ 3, 10, 0 },
{ 21531, 10, -4 },
{ -331, 10, -2 },
{ -393, 10, -2 },
{ -331, 10, -2 }
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 454, 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 6
},
{
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 0
},
{
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 9
},
{
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 '00000371E07038000000000100000000000000000000000000000000
00000000000000000000001A000000000008048080000200000000008800A05200000000002020
000008000000480000000001000000000000000801020000000000000000000000000000000000
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)-4-bis[(Z)-1-methyl-3-oxo-but-1-enoxy]gallanyloxypent-3
-en-2-one"
},
{
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)-4-bis[[(Z)-4-oxopent-2-en-2-yl]oxy]gallanyloxy-3-pente
n-2-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-4-bis[[(Z)-4-oxopent-2-en-2-yl]oxy]galla
nyloxypent-3-en-2-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-4-bis[[(Z)-4-oxopent-2-en-2-yl]oxy]gallanyloxypent-3-e
n-2-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-4-bis[[(Z)-4-oxidanylidenepent-2-en-2-yl]oxy]gallanylo
xypent-3-en-2-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-4-bis[(Z)-3-keto-1-methyl-but-1-enoxy]gallanyloxypent-
3-en-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/3C5H8O2.Ga/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+
3/p-3/b3*4-3-;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ZVYYAYJIGYODSD-LNTINUHCSA-K"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "366.05939"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C15H21GaO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "367.05"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=CC(=O)C)O[Ga](OC(=CC(=O)C)C)OC(=CC(=O)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C/C(=C/C(=O)C)/O[Ga](O/C(=C\C(=O)C)/C)O/C(=C\C(=O)C)/C"
},
{
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 { 789, 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 "366.05939"
}
},
count {
heavy-atom 22,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}