PC-Compounds ::= {
{
id {
id cid 53389581
},
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,
87,
88,
89,
90,
91,
92,
93,
94
},
element {
s,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
6,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
27,
27,
27,
28,
28,
30,
31,
31,
31,
32,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40,
41,
42,
43,
43,
43
},
aid2 {
18,
30,
11,
26,
26,
29,
30,
44,
94,
44,
9,
11,
13,
19,
10,
14,
45,
12,
18,
46,
17,
20,
15,
16,
47,
16,
48,
49,
17,
50,
51,
21,
23,
24,
52,
53,
54,
55,
22,
56,
57,
58,
59,
25,
60,
61,
22,
28,
62,
63,
27,
64,
65,
66,
67,
68,
26,
69,
70,
29,
71,
72,
29,
73,
31,
74,
75,
76,
33,
35,
36,
77,
34,
78,
79,
39,
40,
80,
81,
82,
83,
84,
85,
38,
41,
42,
43,
44,
86,
41,
87,
42,
88,
89,
90,
91,
92,
93
},
order {
single,
single,
single,
single,
double,
double,
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,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 11,
bottom 13,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 14,
bottom 10,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 12,
bottom 18,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 17,
bottom 8,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 15,
bottom 16,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 12,
top 23,
bottom 21,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 10,
bottom 22,
below 56,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 37,
top 43,
bottom 44,
below 86,
parity any,
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,
87,
88,
89,
90,
91,
92,
93,
94
},
conformers {
{
x {
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{ 117134, 10, -4 },
{ 130963, 10, -4 },
{ 10981, 10, -3 },
{ 74084, 10, -4 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 109279, 10, -4 },
{ 100619, 10, -4 },
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{ 109279, 10, -4 },
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{ 973, 10, -2 },
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{ 100459, 10, -4 },
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{ 118061, 10, -4 },
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{ 121185, 10, -4 },
{ 119126, 10, -4 },
{ 100376, 10, -4 },
{ 109772, 10, -4 },
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{ 65598, 10, -4 },
{ 1403, 10, -3 },
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{ 2269, 10, -3 },
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{ 1403, 10, -3 },
{ 3135, 10, -3 },
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{ 3672, 10, -3 },
{ 1713, 10, -3 },
{ 866, 10, -3 },
{ 1093, 10, -3 },
{ 3672, 10, -3 }
},
y {
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{ 2083, 10, -3 },
{ 9592, 10, -4 },
{ 91488, 10, -4 },
{ 59388, 10, -4 },
{ 82294, 10, -4 },
{ 67294, 10, -4 },
{ 29521, 10, -4 },
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{ 34521, 10, -4 },
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{ 10025, 10, -4 },
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{ 60005, 10, -4 },
{ 65142, 10, -4 },
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{ 501, 10, -3 },
{ 11688, 10, -4 },
{ 75991, 10, -4 },
{ 76063, 10, -4 },
{ 81488, 10, -4 },
{ 49389, 10, -4 },
{ 44289, 10, -4 },
{ 22294, 10, -4 },
{ 27294, 10, -4 },
{ 37294, 10, -4 },
{ 12294, 10, -4 },
{ 27294, 10, -4 },
{ 57294, 10, -4 },
{ 67294, 10, -4 },
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{ 42294, 10, -4 },
{ 52294, 10, -4 },
{ 52294, 10, -4 },
{ 72294, 10, -4 },
{ 72294, 10, -4 },
{ 37968, 10, -4 },
{ 40214, 10, -4 },
{ 53714, 10, -4 },
{ 28694, 10, -4 },
{ 35597, 10, -4 },
{ 32858, 10, -4 },
{ 24742, 10, -4 },
{ 43444, 10, -4 },
{ 50347, 10, -4 },
{ 16854, 10, -4 },
{ 12707, 10, -4 },
{ 52637, 10, -4 },
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{ 26708, 10, -4 },
{ 3389, 10, -3 },
{ 11951, 10, -4 },
{ 4365, 10, -4 },
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{ 58897, 10, -4 },
{ 59274, 10, -4 },
{ 66108, 10, -4 },
{ 49524, 10, -4 },
{ 51728, 10, -4 },
{ 60214, 10, -4 },
{ 0, 10, 0 },
{ 853, 10, -4 },
{ 74836, 10, -4 },
{ 81795, 10, -4 },
{ 79142, 10, -4 },
{ 49622, 10, -4 },
{ 41127, 10, -4 },
{ 38956, 10, -4 },
{ 19194, 10, -4 },
{ 21468, 10, -4 },
{ 2837, 10, -3 },
{ 12294, 10, -4 },
{ 6094, 10, -4 },
{ 12294, 10, -4 },
{ 32663, 10, -4 },
{ 30394, 10, -4 },
{ 21924, 10, -4 },
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{ 39194, 10, -4 },
{ 39194, 10, -4 },
{ 55394, 10, -4 },
{ 55394, 10, -4 },
{ 77663, 10, -4 },
{ 75394, 10, -4 },
{ 66924, 10, -4 },
{ 85394, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic
},
aid1 {
8,
9,
10,
11,
12,
15,
18,
34,
34,
37,
37,
38,
39,
40
},
aid2 {
19,
45,
46,
2,
47,
24,
1,
39,
40,
41,
42,
43,
41,
42
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 102, 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 "2021.05.07"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 6
},
{
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 "2021.05.07"
},
value binary '00000371F07C38004000000000000000000000000001A20000003060
C1000000000060C10000001A04000800000F4484D800B208800006088802A0D208000200002000
100888010000C8082032A0151082600024C0012889078AC8F08FC000000000000000A000050000
28000180000C000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5
'-dioxo-spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-
17,2'-tetrahydrofuran]-7-yl] ethanethioate;2-(4-isobutylphenyl)propanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "ethanethioic acid
S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5
'-dioxo-7-spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren
e-17,2'-oxolane]yl] ester;2-[4-(2-methylpropyl)phenyl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "S-[(7R,8R,9S,10R,13S
,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,1
2,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7
-yl] ethanethioate;2-[4-(2-methylpropyl)phenyl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5
'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-1
7,2'-oxolane]-7-yl] ethanethioate;2-[4-(2-methylpropyl)phenyl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5
'-bis(oxidanylidene)spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]p
henanthrene-17,2'-oxolane]-7-yl]
ethanethioate;2-[4-(2-methylpropyl)phenyl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "ethanethioic acid S-[(7R,8R,9S,10R,13S,14S,17R)-3,5
'-diketo-10,13-dimethyl-spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta
[a]phenanthrene-17,2'-tetrahydrofuran]-7-yl]
ester;2-(4-isobutylphenyl)propionic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H32O4S.C13H18O2/c1-14(25)29-19-13-15-12-16(26)
4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24;1-9(2)8-11-4-6
-12(7-5-11)10(3)13(14)15/h12,17-19,21H,4-11,13H2,1-3H3;4-7,9-10H,8H2,1-3H3,(H,
14,15)/t17-,18-,19+,21+,22-,23-,24+;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AEFUWGUOCQFPDV-FXFKJASFSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "622.33281048"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C37H50O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "622.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.CC(=O)SC1CC2=CC(=O)CCC2(C3C1
C4CCC5(C4(CC3)C)CCC(=O)O5)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.CC(=O)S[C@@H]1CC2=CC(=O)CC[C
@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 123, 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 "622.33281048"
}
},
count {
heavy-atom 44,
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 2,
tautomers -1
}
}
}