PC-Compounds ::= {
{
id {
id cid 2723613
},
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36
},
aid2 {
23,
28,
28,
4,
7,
8,
15,
5,
10,
37,
6,
13,
38,
9,
11,
39,
12,
14,
40,
11,
41,
42,
16,
17,
19,
12,
43,
44,
45,
46,
47,
48,
18,
49,
50,
22,
24,
51,
52,
53,
54,
18,
20,
21,
55,
56,
57,
58,
59,
60,
23,
61,
62,
23,
63,
64,
25,
65,
66,
67,
68,
69,
70,
26,
71,
72,
27,
73,
74,
29,
30,
75,
31,
76,
77,
78,
79,
80,
81,
32,
33,
34,
82,
35,
83,
36,
84,
36,
85,
86
},
order {
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,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 7,
bottom 8,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 10,
bottom 5,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 6,
bottom 13,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 9,
bottom 11,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 3,
top 14,
bottom 12,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 17,
bottom 16,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 7,
top 22,
bottom 24,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 1,
top 21,
bottom 20,
below 67,
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,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86
},
conformers {
{
x {
{ 54679, 10, -4 },
{ 46077, 10, -4 },
{ 10861, 10, -3 },
{ 10861, 10, -3 },
{ 9995, 10, -3 },
{ 9129, 10, -3 },
{ 118072, 10, -4 },
{ 9995, 10, -3 },
{ 8219, 10, -3 },
{ 118072, 10, -4 },
{ 9129, 10, -3 },
{ 123908, 10, -4 },
{ 10011, 10, -3 },
{ 121179, 10, -4 },
{ 10861, 10, -3 },
{ 82109, 10, -4 },
{ 72921, 10, -4 },
{ 9113, 10, -3 },
{ 82267, 10, -4 },
{ 72755, 10, -4 },
{ 63442, 10, -4 },
{ 130964, 10, -4 },
{ 63359, 10, -4 },
{ 114501, 10, -4 },
{ 134071, 10, -4 },
{ 143856, 10, -4 },
{ 146962, 10, -4 },
{ 46038, 10, -4 },
{ 156747, 10, -4 },
{ 140284, 10, -4 },
{ 37359, 10, -4 },
{ 3732, 10, -3 },
{ 28718, 10, -4 },
{ 28641, 10, -4 },
{ 20038, 10, -4 },
{ 2, 10, 0 },
{ 10951, 10, -3 },
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{ 98651, 10, -4 },
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{ 103935, 10, -4 },
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{ 115562, 10, -4 },
{ 123446, 10, -4 },
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{ 102291, 10, -4 },
{ 106202, 10, -4 },
{ 123105, 10, -4 },
{ 11481, 10, -3 },
{ 10861, 10, -3 },
{ 10241, 10, -3 },
{ 77003, 10, -4 },
{ 69022, 10, -4 },
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{ 13117, 10, -3 },
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{ 28742, 10, -4 },
{ 28617, 10, -4 },
{ 14681, 10, -4 },
{ 14619, 10, -4 }
},
y {
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{ -14344, 10, -4 },
{ 1146, 10, -4 },
{ -8854, 10, -4 },
{ -13854, 10, -4 },
{ -8854, 10, -4 },
{ 4194, 10, -4 },
{ 6146, 10, -4 },
{ -13922, 10, -4 },
{ -11901, 10, -4 },
{ 1146, 10, -4 },
{ -3854, 10, -4 },
{ -24269, 10, -4 },
{ 13699, 10, -4 },
{ 11146, 10, -4 },
{ -24338, 10, -4 },
{ -8281, 10, -4 },
{ -29546, 10, -4 },
{ -3922, 10, -4 },
{ -29835, 10, -4 },
{ -13561, 10, -4 },
{ 15761, 10, -4 },
{ -2441, 10, -3 },
{ 21142, 10, -4 },
{ 25266, 10, -4 },
{ 27328, 10, -4 },
{ 36834, 10, -4 },
{ -24344, 10, -4 },
{ 38896, 10, -4 },
{ 44277, 10, -4 },
{ -2931, 10, -3 },
{ -3931, 10, -3 },
{ -24277, 10, -4 },
{ -44277, 10, -4 },
{ -29243, 10, -4 },
{ -39243, 10, -4 },
{ -17306, 10, -4 },
{ -18047, 10, -4 },
{ -4604, 10, -4 },
{ 5512, 10, -4 },
{ 10896, 10, -4 },
{ 10896, 10, -4 },
{ -1757, 10, -3 },
{ -14993, 10, -4 },
{ 6972, 10, -4 },
{ 7, 10, -3 },
{ -8001, 10, -4 },
{ 294, 10, -4 },
{ -30073, 10, -4 },
{ -23114, 10, -4 },
{ 19592, 10, -4 },
{ 11146, 10, -4 },
{ 17346, 10, -4 },
{ 11146, 10, -4 },
{ -3615, 10, -4 },
{ -3461, 10, -4 },
{ -35746, 10, -4 },
{ -397, 10, -3 },
{ 2277, 10, -4 },
{ -3875, 10, -4 },
{ -34595, 10, -4 },
{ -34564, 10, -4 },
{ -7708, 10, -4 },
{ -14574, 10, -4 },
{ 9564, 10, -4 },
{ 14888, 10, -4 },
{ -3061, 10, -3 },
{ 25282, 10, -4 },
{ 25757, 10, -4 },
{ 17001, 10, -4 },
{ 31463, 10, -4 },
{ 2614, 10, -3 },
{ 21132, 10, -4 },
{ 26455, 10, -4 },
{ 35555, 10, -4 },
{ 32829, 10, -4 },
{ 40174, 10, -4 },
{ 44963, 10, -4 },
{ 48417, 10, -4 },
{ 48891, 10, -4 },
{ 40136, 10, -4 },
{ -42431, 10, -4 },
{ -18077, 10, -4 },
{ -50477, 10, -4 },
{ -26123, 10, -4 },
{ -42323, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
4,
5,
6,
7,
9,
14,
23,
31,
31,
32,
33,
34,
35
},
aid2 {
15,
37,
38,
39,
40,
19,
24,
1,
32,
33,
34,
35,
36,
36
}
}
}
}
}
},
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 { 806, 10, 0 }
},
{
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 2
},
{
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 0
},
{
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 8
},
{
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 '00000371F07C30000000000000000000000000000001800000003060
C1000000000060810000001A00000000000F14A09802320880000400880220D208000200002400
000888010008C808263280351882310024C00108A98788C8F08F8000000000000000C000040000
200001000008000000'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 "[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10
,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenant
hren-3-yl] benzoate"
},
{
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 "benzoic acid
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,
4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 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 "[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7
,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]
benzoate"
},
{
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 "[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-meth
ylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phena
nthren-3-yl] benzoate"
},
{
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 "[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-meth
ylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phena
nthren-3-yl] benzoate"
},
{
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 "benzoic acid
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,
7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 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/C34H50O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-1
4-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-
8,12-14,23-24,27-31H,9-11,15-22H2,1-5H3/t24-,27+,28+,29-,30+,31+,33+,34-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UVZUFUGNHDDLRQ-LLHZKFLPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 108, 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 "490.381080833"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C34H50O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "490.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=CC=CC=C
5)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](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[
C@@]3(CC[C@@H](C4)OC(=O)C5=CC=CC=C5)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 { 263, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "490.381080833"
}
},
count {
heavy-atom 36,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}