PC-Compounds ::= {
{
id {
id cid 9891984
},
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,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73
},
element {
o,
o,
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
23,
24,
25,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
36
},
aid2 {
8,
9,
17,
24,
20,
58,
23,
24,
26,
20,
26,
57,
10,
13,
37,
11,
14,
38,
12,
39,
40,
12,
41,
42,
18,
19,
43,
44,
15,
45,
16,
21,
17,
46,
47,
20,
48,
49,
50,
22,
51,
52,
53,
54,
55,
23,
56,
25,
28,
27,
59,
60,
31,
29,
32,
30,
61,
30,
62,
63,
33,
64,
65,
66,
67,
34,
68,
35,
69,
36,
70,
71,
72,
73
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 10,
bottom 13,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 11,
bottom 14,
below 38,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 16,
bottom 20,
below 48,
parity any,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 7,
bottom 17,
below 52,
parity any,
type tetrahedral
},
planar {
left 14,
ltop 9,
lbottom 45,
right 15,
rtop 21,
rbottom 16,
parity opposite,
type planar
},
planar {
left 19,
ltop 13,
lbottom 51,
right 22,
rtop 56,
rbottom 23,
parity opposite,
type planar
},
planar {
left 27,
ltop 25,
lbottom 32,
right 29,
rtop 30,
rbottom 62,
parity same,
type planar
},
planar {
left 28,
ltop 24,
lbottom 61,
right 30,
rtop 63,
rbottom 29,
parity opposite,
type planar
},
planar {
left 31,
ltop 26,
lbottom 64,
right 33,
rtop 34,
rbottom 68,
parity same,
type planar
},
planar {
left 34,
ltop 33,
lbottom 69,
right 35,
rtop 70,
rbottom 36,
parity opposite,
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,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73
},
conformers {
{
x {
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 138, 10, -2 },
{ 2556, 10, -3 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 3732, 10, -3 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 45981, 10, -4 },
{ 3403, 10, -3 },
{ 71962, 10, -4 },
{ 52181, 10, -4 },
{ 45981, 10, -4 },
{ 39781, 10, -4 },
{ 23291, 10, -4 },
{ 66592, 10, -4 },
{ 85991, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 57932, 10, -4 },
{ 75252, 10, -4 },
{ 60841, 10, -4 },
{ 54641, 10, -4 },
{ 48441, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 118363, 10, -4 },
{ 120632, 10, -4 },
{ 112163, 10, -4 }
},
y {
{ -19, 10, -2 },
{ 31, 10, -2 },
{ -69, 10, -2 },
{ 481, 10, -2 },
{ 31, 10, -2 },
{ -219, 10, -2 },
{ -219, 10, -2 },
{ 81, 10, -2 },
{ -69, 10, -2 },
{ 131, 10, -2 },
{ -19, 10, -2 },
{ 81, 10, -2 },
{ 181, 10, -2 },
{ -119, 10, -2 },
{ -69, 10, -2 },
{ -119, 10, -2 },
{ -69, 10, -2 },
{ 131, 10, -2 },
{ 231, 10, -2 },
{ -119, 10, -2 },
{ 31, 10, -2 },
{ 331, 10, -2 },
{ 381, 10, -2 },
{ 81, 10, -2 },
{ 331, 10, -2 },
{ -269, 10, -2 },
{ 381, 10, -2 },
{ 181, 10, -2 },
{ 331, 10, -2 },
{ 231, 10, -2 },
{ -369, 10, -2 },
{ 481, 10, -2 },
{ -419, 10, -2 },
{ -369, 10, -2 },
{ -419, 10, -2 },
{ -369, 10, -2 },
{ 81, 10, -2 },
{ -12269, 10, -4 },
{ 1785, 10, -3 },
{ 1785, 10, -3 },
{ -7726, 10, -4 },
{ -823, 10, -4 },
{ 23926, 10, -4 },
{ 17023, 10, -4 },
{ -181, 10, -2 },
{ -1665, 10, -3 },
{ -1665, 10, -3 },
{ -38, 10, -2 },
{ 1, 10, 0 },
{ 193, 10, -2 },
{ 2, 10, 0 },
{ -57, 10, -2 },
{ 31, 10, -2 },
{ 93, 10, -2 },
{ 31, 10, -2 },
{ 362, 10, -2 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ 2835, 10, -3 },
{ 2835, 10, -3 },
{ 212, 10, -2 },
{ 362, 10, -2 },
{ 2, 10, 0 },
{ -4, 10, 0 },
{ 481, 10, -2 },
{ 543, 10, -2 },
{ 481, 10, -2 },
{ -481, 10, -2 },
{ -307, 10, -2 },
{ -481, 10, -2 },
{ -42269, 10, -4 },
{ -338, 10, -2 },
{ -31531, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy
},
aid1 {
8,
9,
17,
20
},
aid2 {
13,
11,
16,
3
}
}
}
}
}
},
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 { 997, 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 2
},
{
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 4
},
{
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 '00000371F07A38000000000000000000000000000000000000002400
00000000000000000000001E00100800000C14E18006020802C006008802A1D218008000002000
000808810800490B141200A10007500004D6009BA18390C0A00000000000000000000000000000
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 "(2Z,4E)-N-[[(2E,8E,10Z,14E)-3,11-dimethyl-19-methylene-7,1
3-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-hydroxy-meth
yl]hexa-2,4-dienamide"
},
{
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 "(2Z,4E)-N-[[(2E,8E,10Z,14E)-3,11-dimethyl-19-methylene-7,1
3-dioxo-6,21-dioxabicyclo[15.3.1]heneicosa-2,8,10,14-tetraen-5-yl]-hydroxymeth
yl]hexa-2,4-dienamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2Z,4E)-N-[[(2E,8E,10Z,14E)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[1
5.3.1]henicosa-2,8,10,14-tetraen-5-yl]-hydroxymethyl]hexa-2,4-dienamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2Z,4E)-N-[[(2E,8E,10Z,14E)-3,11-dimethyl-19-methylidene-7
,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-hydroxymet
hyl]hexa-2,4-dienamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2Z,4E)-N-[[(2E,8E,10Z,14E)-3,11-dimethyl-19-methylidene-7
,13-bis(oxidanylidene)-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-y
l]-oxidanyl-methyl]hexa-2,4-dienamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2Z,4E)-N-[[(2E,8E,10Z,14E)-7,13-diketo-3,11-dimethyl-19-m
ethylene-6,21-dioxabicyclo[15.3.1]heneicosa-2,8,10,14-tetraen-5-yl]-hydroxy-me
thyl]hexa-2,4-dienamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C29H37NO6/c1-5-6-7-13-27(32)30-29(34)26-19-22(4)1
8-25-17-21(3)16-24(35-25)12-9-11-23(31)15-20(2)10-8-14-28(33)36-26/h5-11,13-14
,18,24-26,29,34H,3,12,15-17,19H2,1-2,4H3,(H,30,32)/b6-5+,11-9+,13-7-,14-8+,20-
10-,22-18+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NJZJMJVVSZTAGX-PTOIRDOBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 35, 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 "495.26208790"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C29H37NO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "495.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC=CC=CC(=O)NC(C1CC(=CC2CC(=C)CC(O2)CC=CC(=O)CC(=CC=CC(=O)
O1)C)C)O"
},
{
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=C\C(=O)NC(C1C/C(=C/C2CC(=C)CC(O2)C/C=C/C(=O)C/C(=C
\C=C\C(=O)O1)/C)/C)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 { 102, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "495.26208790"
}
},
count {
heavy-atom 36,
atom-chiral 4,
atom-chiral-def 0,
atom-chiral-undef 4,
bond-chiral 6,
bond-chiral-def 6,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}