PC-Compounds ::= {
{
id {
id cid 16757909
},
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,
74
},
element {
o,
o,
o,
o,
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
27,
27,
28,
29,
29,
30,
30,
31,
33,
33,
33,
34,
34,
34
},
aid2 {
26,
34,
26,
32,
74,
31,
6,
7,
11,
18,
8,
12,
35,
9,
13,
20,
10,
14,
21,
10,
36,
37,
38,
39,
17,
40,
41,
16,
42,
43,
15,
23,
19,
44,
45,
17,
22,
24,
19,
25,
26,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
27,
29,
28,
59,
60,
61,
62,
63,
64,
65,
28,
30,
66,
31,
67,
32,
33,
32,
68,
69,
70,
71,
72,
73
},
order {
single,
single,
double,
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,
double,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 7,
bottom 11,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 8,
bottom 12,
below 35,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 9,
bottom 13,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 14,
bottom 10,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 13,
top 22,
bottom 17,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 12,
top 25,
bottom 19,
below 26,
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,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74
},
conformers {
{
x {
{ 29999, 10, -4 },
{ 302, 10, -2 },
{ 126345, 10, -4 },
{ 108151, 10, -4 },
{ 72946, 10, -4 },
{ 63846, 10, -4 },
{ 81606, 10, -4 },
{ 63765, 10, -4 },
{ 81766, 10, -4 },
{ 72786, 10, -4 },
{ 72946, 10, -4 },
{ 54577, 10, -4 },
{ 90266, 10, -4 },
{ 54411, 10, -4 },
{ 90266, 10, -4 },
{ 45098, 10, -4 },
{ 81606, 10, -4 },
{ 64285, 10, -4 },
{ 45015, 10, -4 },
{ 90266, 10, -4 },
{ 63688, 10, -4 },
{ 99206, 10, -4 },
{ 99206, 10, -4 },
{ 90266, 10, -4 },
{ 40199, 10, -4 },
{ 35099, 10, -4 },
{ 108266, 10, -4 },
{ 108266, 10, -4 },
{ 98955, 10, -4 },
{ 117704, 10, -4 },
{ 108266, 10, -4 },
{ 117704, 10, -4 },
{ 126345, 10, -4 },
{ 2, 10, 0 },
{ 69179, 10, -4 },
{ 83947, 10, -4 },
{ 87858, 10, -4 },
{ 68813, 10, -4 },
{ 76796, 10, -4 },
{ 70825, 10, -4 },
{ 6684, 10, -3 },
{ 58659, 10, -4 },
{ 50678, 10, -4 },
{ 50438, 10, -4 },
{ 58421, 10, -4 },
{ 85591, 10, -4 },
{ 77621, 10, -4 },
{ 67385, 10, -4 },
{ 58916, 10, -4 },
{ 61185, 10, -4 },
{ 38915, 10, -4 },
{ 42879, 10, -4 },
{ 87166, 10, -4 },
{ 95636, 10, -4 },
{ 93366, 10, -4 },
{ 57488, 10, -4 },
{ 6364, 10, -3 },
{ 69888, 10, -4 },
{ 99134, 10, -4 },
{ 96466, 10, -4 },
{ 90266, 10, -4 },
{ 84066, 10, -4 },
{ 45604, 10, -4 },
{ 37161, 10, -4 },
{ 34794, 10, -4 },
{ 113624, 10, -4 },
{ 93527, 10, -4 },
{ 123224, 10, -4 },
{ 131702, 10, -4 },
{ 129466, 10, -4 },
{ 20072, 10, -4 },
{ 138, 10, -2 },
{ 19928, 10, -4 },
{ 126321, 10, -4 }
},
y {
{ -21332, 10, -4 },
{ -4013, 10, -4 },
{ 23305, 10, -4 },
{ 33623, 10, -4 },
{ -8139, 10, -4 },
{ -13208, 10, -4 },
{ -13139, 10, -4 },
{ -23624, 10, -4 },
{ -23554, 10, -4 },
{ -28832, 10, -4 },
{ 1861, 10, -4 },
{ -7567, 10, -4 },
{ -8139, 10, -4 },
{ -29121, 10, -4 },
{ 1861, 10, -4 },
{ -12846, 10, -4 },
{ 6861, 10, -4 },
{ -3139, 10, -4 },
{ -23696, 10, -4 },
{ -18139, 10, -4 },
{ -33623, 10, -4 },
{ 7208, 10, -4 },
{ -13486, 10, -4 },
{ 11861, 10, -4 },
{ -4129, 10, -4 },
{ -1273, 10, -3 },
{ 2069, 10, -4 },
{ -8347, 10, -4 },
{ 18055, 10, -4 },
{ 7422, 10, -4 },
{ 23624, 10, -4 },
{ 18272, 10, -4 },
{ 2388, 10, -4 },
{ -21217, 10, -4 },
{ -16369, 10, -4 },
{ -29358, 10, -4 },
{ -22399, 10, -4 },
{ -33591, 10, -4 },
{ -33561, 10, -4 },
{ 7687, 10, -4 },
{ 784, 10, -4 },
{ -29, 10, -2 },
{ -2746, 10, -4 },
{ -3388, 10, -3 },
{ -3385, 10, -3 },
{ 1161, 10, -3 },
{ 1161, 10, -3 },
{ 223, 10, -3 },
{ -39, 10, -4 },
{ -8508, 10, -4 },
{ -22588, 10, -4 },
{ -29516, 10, -4 },
{ -23508, 10, -4 },
{ -21239, 10, -4 },
{ -1277, 10, -3 },
{ -33575, 10, -4 },
{ -39823, 10, -4 },
{ -33671, 10, -4 },
{ -19685, 10, -4 },
{ 11861, 10, -4 },
{ 18061, 10, -4 },
{ 11861, 10, -4 },
{ -1091, 10, -4 },
{ 1276, 10, -4 },
{ -7166, 10, -4 },
{ -11468, 10, -4 },
{ 21051, 10, -4 },
{ -2969, 10, -4 },
{ -733, 10, -4 },
{ 7746, 10, -4 },
{ -15017, 10, -4 },
{ -21145, 10, -4 },
{ -27416, 10, -4 },
{ 29505, 10, -4 }
},
style {
annotation {
wedge-up,
wavy,
wedge-up,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
5,
6,
7,
8,
15,
16
},
aid2 {
18,
12,
20,
21,
24,
25
}
}
}
}
}
},
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 { 112, 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 4
},
{
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 2
},
{
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 '00000371F07838000000000000000000000000000000000000003060
C1020000000000C00000001A00000800000F048080020208000006008802A0D208020000002020
0000080140004808001200000000400004C00008810388C8F08F80000000000000008000040000
200000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(2R,4aR,6aS,6aR,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6
,13,14,14b-octahydropicene-2-carboxylate"
},
{
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 "(2R,4aR,6aS,6aR,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexameth
yl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(2R,4aR,6aS,6aR,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-
oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(2R,4aR,6aS,6aR,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6
,13,14,14b-octahydropicene-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(2R,4aR,6aS,6aR,14aS)-2,4a,6a,6a,9,14a-hexamethyl-10-oxidanyl-11-oxidanyliden
e-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,4aR,6aS,6aR,14aS)-10-hydroxy-11-keto-2,4a,6a,6a,9,14a-
hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(1
8)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,2
3,32H,10-15,17H2,1-7H3/t23?,26-,27+,28+,29-,30-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "JFACETXYABVHFD-LQSRWFAZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 63, 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 "464.29265975"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C30H40O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "464.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)OC
)C)C)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 "CC1=C(C(=O)C=C2C1=CC=C3[C@@]2(CC[C@@]4([C@]3(CC[C@]5(C4C[C
@](CC5)(C)C(=O)OC)C)C)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 { 636, 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 "464.29265975"
}
},
count {
heavy-atom 34,
atom-chiral 6,
atom-chiral-def 5,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}