PC-Compounds ::= {
{
id {
id cid 104826
},
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,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86
},
element {
o,
o,
o,
o,
o,
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,
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,
2,
3,
3,
4,
4,
5,
6,
6,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
25,
25,
25,
26,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
38,
39,
39,
39,
40,
40,
41,
41,
42,
42,
43,
44,
44,
46,
46,
46
},
aid2 {
10,
17,
12,
17,
13,
17,
18,
62,
26,
29,
37,
37,
43,
46,
45,
83,
11,
14,
15,
12,
19,
47,
13,
48,
16,
22,
16,
20,
49,
18,
23,
50,
51,
52,
25,
21,
26,
24,
53,
54,
55,
56,
24,
57,
58,
28,
30,
27,
59,
29,
31,
60,
61,
27,
32,
63,
64,
65,
66,
67,
68,
69,
33,
34,
70,
71,
72,
35,
73,
36,
74,
38,
75,
38,
76,
39,
77,
40,
78,
79,
41,
42,
43,
80,
44,
81,
45,
45,
82,
84,
85,
86
},
order {
single,
single,
single,
single,
single,
single,
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,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 11,
bottom 14,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 19,
bottom 12,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 13,
bottom 11,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 16,
bottom 12,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 16,
bottom 20,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 10,
top 18,
bottom 23,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 2,
bottom 3,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 18,
above 4,
top 15,
bottom 21,
below 26,
parity clockwise,
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,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86
},
conformers {
{
x {
{ 73257, 10, -4 },
{ 64134, 10, -4 },
{ 61093, 10, -4 },
{ 8569, 10, -3 },
{ 93821, 10, -4 },
{ 63372, 10, -4 },
{ 46245, 10, -4 },
{ 44389, 10, -4 },
{ 25771, 10, -4 },
{ 82481, 10, -4 },
{ 73358, 10, -4 },
{ 68797, 10, -4 },
{ 73358, 10, -4 },
{ 87043, 10, -4 },
{ 88169, 10, -4 },
{ 82481, 10, -4 },
{ 54808, 10, -4 },
{ 86139, 10, -4 },
{ 6767, 10, -3 },
{ 97043, 10, -4 },
{ 7792, 10, -3 },
{ 71793, 10, -4 },
{ 97255, 10, -4 },
{ 697, 10, -2 },
{ 45298, 10, -4 },
{ 93971, 10, -4 },
{ 100841, 10, -4 },
{ 79564, 10, -4 },
{ 61882, 10, -4 },
{ 62457, 10, -4 },
{ 37866, 10, -4 },
{ 11059, 10, -3 },
{ 39945, 10, -4 },
{ 28356, 10, -4 },
{ 32514, 10, -4 },
{ 20924, 10, -4 },
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{ 23003, 10, -4 },
{ 57045, 10, -4 },
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{ 50717, 10, -4 },
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{ 42899, 10, -4 },
{ 32099, 10, -4 },
{ 3359, 10, -3 },
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{ 77608, 10, -4 },
{ 66469, 10, -4 },
{ 90143, 10, -4 },
{ 9151, 10, -3 },
{ 81404, 10, -4 },
{ 88307, 10, -4 },
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{ 103243, 10, -4 },
{ 97043, 10, -4 },
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{ 56005, 10, -4 },
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{ 38993, 10, -4 },
{ 26328, 10, -4 },
{ 2, 10, 0 },
{ 55963, 10, -4 },
{ 59469, 10, -4 },
{ 51433, 10, -4 }
},
y {
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{ -27374, 10, -4 },
{ -37916, 10, -4 },
{ -84, 10, -4 },
{ 4604, 10, -4 },
{ 6049, 10, -4 },
{ 8631, 10, -4 },
{ 54419, 10, -4 },
{ 47112, 10, -4 },
{ -26101, 10, -4 },
{ -26101, 10, -4 },
{ -34001, 10, -4 },
{ -41902, 10, -4 },
{ -34001, 10, -4 },
{ -18968, 10, -4 },
{ -41902, 10, -4 },
{ -27374, 10, -4 },
{ -10074, 10, -4 },
{ -18968, 10, -4 },
{ -34001, 10, -4 },
{ -6116, 10, -4 },
{ -51779, 10, -4 },
{ -19786, 10, -4 },
{ -10074, 10, -4 },
{ -24283, 10, -4 },
{ -5395, 10, -4 },
{ -11397, 10, -4 },
{ -58072, 10, -4 },
{ -3839, 10, -4 },
{ -55362, 10, -4 },
{ -30974, 10, -4 },
{ -9172, 10, -4 },
{ -40756, 10, -4 },
{ -27884, 10, -4 },
{ -47447, 10, -4 },
{ -34576, 10, -4 },
{ 12284, 10, -4 },
{ -44357, 10, -4 },
{ 22173, 10, -4 },
{ 28408, 10, -4 },
{ 38296, 10, -4 },
{ 24754, 10, -4 },
{ 44531, 10, -4 },
{ 30989, 10, -4 },
{ 40877, 10, -4 },
{ 58072, 10, -4 },
{ -33462, 10, -4 },
{ -42176, 10, -4 },
{ -39371, 10, -4 },
{ -26784, 10, -4 },
{ -48008, 10, -4 },
{ -44023, 10, -4 },
{ -20348, 10, -4 },
{ -40201, 10, -4 },
{ -34001, 10, -4 },
{ -27801, 10, -4 },
{ -1268, 10, -4 },
{ -1268, 10, -4 },
{ -25108, 10, -4 },
{ -18809, 10, -4 },
{ -20466, 10, -4 },
{ 2772, 10, -4 },
{ -62891, 10, -4 },
{ -61974, 10, -4 },
{ -53254, 10, -4 },
{ -1864, 10, -4 },
{ -9284, 10, -4 },
{ -5146, 10, -3 },
{ -61486, 10, -4 },
{ -15216, 10, -4 },
{ -7792, 10, -4 },
{ -3127, 10, -4 },
{ -42672, 10, -4 },
{ -2182, 10, -3 },
{ -53512, 10, -4 },
{ -3266, 10, -3 },
{ -48506, 10, -4 },
{ 20198, 10, -4 },
{ 27618, 10, -4 },
{ 40561, 10, -4 },
{ 18623, 10, -4 },
{ 28724, 10, -4 },
{ 44847, 10, -4 },
{ 52301, 10, -4 },
{ 60338, 10, -4 },
{ 63844, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wavy,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
12,
13,
14,
15,
17,
18,
31,
31,
33,
34,
35,
36,
40,
40,
41,
42,
43,
44
},
aid2 {
1,
47,
48,
22,
20,
50,
25,
4,
33,
34,
35,
36,
38,
38,
41,
42,
43,
44,
45,
45
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 133, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 9
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 9
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371F07C3C000000000000000000000000000001220000003460
C1000488000000814000001A00000800000D54A09802320E800006008802A0D208020208002020
000888014688C81D263286351AA2702325C0110FB987CAECFCCEA000010000004000C200061000
308000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(1R,2R,6R,10S,11R,15R,17R)-13-benzyl-6-hydroxy-15-isoprop
enyl-4,17-dimethyl-5-oxo-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]oc
tadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxy-phenyl)acetate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-(4-hydroxy-3-methoxyphenyl)acetic acid
[(1R,2R,6R,10S,11R,15R,17R)-6-hydroxy-4,17-dimethyl-15-(1-methylethenyl)-5-ox
o-13-(phenylmethyl)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec
a-3,8-dien-8-yl]methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(1R,2R,6R,10S,11R,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-1
2,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(1R,2R,6R,10S,11R,15R,17R)-13-benzyl-6-hydroxy-4,17-dimet
hyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15
]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(1R,2R,6R,10S,11R,15R,17R)-4,17-dimethyl-6-oxidanyl-5-oxi
danylidene-13-(phenylmethyl)-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.
1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl
2-(3-methoxy-4-oxidanyl-phenyl)ethanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-(4-hydroxy-3-methoxy-phenyl)acetic acid
[(1R,2R,6R,10S,11R,15R,17R)-13-benzyl-6-hydroxy-15-isopropenyl-5-keto-4,17-di
methyl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-
yl]methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-
35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39
)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-
,27+,30-,33-,34-,35-,36?,37-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DSDNAKHZNJAGHN-IHCAYWNCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 45, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "628.26723285"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C37H40O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "628.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O
)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(
=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 121, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "628.26723285"
}
},
count {
heavy-atom 46,
atom-chiral 8,
atom-chiral-def 7,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}