PC-Compounds ::= {
{
id {
id cid 9810773
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
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88,
89,
90,
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92,
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95,
96,
97,
98,
99,
100,
101,
102
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
c,
c,
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c,
c,
h,
h,
h,
h,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
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bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
6,
6,
7,
7,
8,
8,
9,
10,
10,
11,
11,
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13,
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46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51
},
aid2 {
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5,
14,
31,
22,
29,
24,
28,
37,
33,
45,
41,
42,
44,
52,
101,
53,
102,
52,
53,
24,
25,
32,
35,
36,
44,
46,
89,
18,
19,
23,
24,
20,
54,
55,
21,
56,
57,
22,
58,
59,
22,
60,
61,
62,
25,
26,
27,
28,
63,
30,
64,
30,
32,
65,
66,
67,
33,
34,
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38,
39,
70,
41,
71,
72,
42,
73,
74,
43,
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76,
40,
77,
40,
78,
44,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
47,
48,
49,
90,
91,
92,
93,
94,
95,
96,
97,
98,
51,
52,
99,
53,
100
},
order {
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
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single,
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single,
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single,
single,
single,
single,
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 50,
ltop 52,
lbottom 99,
right 51,
rtop 100,
rbottom 53,
parity opposite,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
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3,
4,
5,
6,
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11,
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22,
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85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102
},
conformers {
{
x {
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{ 0, 10, 0 },
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},
y {
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{ 141952, 10, -4 },
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{ 6926, 10, -3 },
{ 7736, 10, -3 },
{ 7856, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
23,
23,
25,
26,
27,
28,
31,
31,
33,
34,
38,
39
},
aid2 {
25,
26,
27,
28,
30,
30,
33,
34,
38,
39,
40,
40
}
}
}
}
}
},
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 { 124, 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 13
},
{
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 3
},
{
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 13
},
{
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 '00000371F07F3C004000000000000000000000000001600000003C60
C1000000000058014000001E04104800000E9CE1D80632CF83C00602880225D25870C208102522
0008881B0E6CC80E2632C4B59B873928E4D411D8F987BEDCF2CF90400100000220006080020000
044000000000000000'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 "N-tert-butyl-4-[5'-ethoxy-4-(2-morpholinoethoxy)-2
'-oxo-spiro[cyclohexane-1,3'-indoline]-1
'-yl]sulfonyl-3-methoxy-benzamide;fumaric acid"
},
{
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 "(E)-2-butenedioic acid;N-tert-butyl-4-[[5
'-ethoxy-4-[2-(4-morpholinyl)ethoxy]-2'-oxo-1'-spiro[cyclohexane-1,3
'-indole]yl]sulfonyl]-3-methoxybenzamide"
},
{
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 "(E)-but-2-enedioic
acid;N-tert-butyl-4-[5'-ethoxy-4-(2-morpholin-4-ylethoxy)-
2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]sulfonyl-3-methoxybe
nzamide"
},
{
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 "(E)-but-2-enedioic acid;N-tert-butyl-4-[5
'-ethoxy-4-(2-morpholin-4-ylethoxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1
'-yl]sulfonyl-3-methoxybenzamide"
},
{
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 "(E)-but-2-enedioic acid;N-tert-butyl-4-[5
'-ethoxy-4-(2-morpholin-4-ylethoxy)-2'-oxidanylidene-spiro[cyclohexane-1,3
'-indole]-1'-yl]sulfonyl-3-methoxy-benzamide"
},
{
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 "N-tert-butyl-4-[5'-ethoxy-2
'-keto-4-(2-morpholinoethoxy)spiro[cyclohexane-1,3'-indoline]-1
'-yl]sulfonyl-3-methoxy-benzamide;fumaric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C33H45N3O8S.C4H4O4/c1-6-43-25-8-9-27-26(22-25)33(
13-11-24(12-14-33)44-20-17-35-15-18-42-19-16-35)31(38)36(27)45(39,40)29-10-7-2
3(21-28(29)41-5)30(37)34-32(2,3)4;5-3(6)1-2-4(7)8/h7-10,21-22,24H,6,11-20H2,1-
5H3,(H,34,37);1-2H,(H,5,6)(H,7,8)/b;2-1+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FVYUFJMPTILYEX-WLHGVMLRSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "759.30369518"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C37H49N3O12S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "759.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC1=CC2=C(C=C1)N(C(=O)C23CCC(CC3)OCCN4CCOCC4)S(=O)(=O)C5
=C(C=C(C=C5)C(=O)NC(C)(C)C)OC.C(=CC(=O)O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC1=CC2=C(C=C1)N(C(=O)C23CCC(CC3)OCCN4CCOCC4)S(=O)(=O)C5
=C(C=C(C=C5)C(=O)NC(C)(C)C)OC.C(=C/C(=O)O)\C(=O)O"
},
{
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 { 207, 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 "759.30369518"
}
},
count {
heavy-atom 53,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}