PC-Compounds ::= {
{
id {
id cid 51359455
},
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,
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31,
32,
33,
34,
35,
36,
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38,
39,
40,
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42,
43,
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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,
95,
96,
97,
98,
99,
100,
101,
102,
103
},
element {
s,
s,
o,
o,
n,
n,
n,
n,
n,
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
17,
18,
18,
19,
19,
20,
20,
22,
22,
22,
23,
23,
23,
24,
24,
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25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
48,
48,
49,
49
},
aid2 {
21,
31,
47,
102,
50,
103,
10,
12,
15,
11,
16,
21,
13,
19,
21,
20,
28,
31,
30,
31,
88,
14,
20,
51,
12,
24,
52,
53,
54,
16,
25,
55,
18,
56,
57,
18,
58,
59,
60,
61,
19,
22,
23,
62,
63,
64,
65,
66,
67,
68,
26,
69,
70,
27,
71,
72,
32,
73,
74,
34,
75,
76,
29,
77,
78,
29,
79,
80,
30,
33,
81,
82,
83,
84,
85,
36,
37,
35,
86,
87,
38,
39,
44,
45,
40,
89,
41,
90,
42,
91,
43,
92,
46,
93,
46,
94,
47,
95,
47,
96,
48,
97,
49,
98,
99,
50,
100,
50,
101
},
order {
double,
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,
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,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 5,
top 14,
bottom 20,
below 51,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 24,
bottom 12,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 7,
top 25,
bottom 16,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 8,
top 33,
bottom 30,
below 81,
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,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103
},
conformers {
{
x {
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y {
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{ -57588, 10, -4 },
{ -57588, 10, -4 },
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{ 978, 10, -4 },
{ 55363, 10, -4 },
{ 66776, 10, -4 },
{ -72588, 10, -4 },
{ 72588, 10, -4 }
},
style {
annotation {
wavy,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
13,
28,
32,
32,
34,
34,
35,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
48,
49
},
aid2 {
20,
12,
25,
33,
36,
37,
38,
39,
44,
45,
40,
41,
42,
43,
46,
46,
47,
47,
48,
49,
50,
50
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 108, 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 5
},
{
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 3
},
{
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 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 "2021.05.07"
},
value binary '00000371F07FB000600000000000000000000000000162C580003060
C1800000000000015000001E04100800000D2CC19804310683C002008402204200000200002020
090888800E08888866228291139470002CD01388980790C0A00E20000000000000004000000000
000000000000000000'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 "(4S)-1-[(1S)-1-benzyl-2-[2-[[(5S)-5-[(4-hydroxyphenyl)meth
yl]-2-thioxo-imidazolidin-1-yl]methyl]pyrrolidin-1-yl]ethyl]-3-(cyclohexylmeth
yl)-4-[(4-hydroxyphenyl)methyl]imidazolidine-2-thione"
},
{
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 "(4S)-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(
2S)-1-[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylidene-1-imidazolidinyl]m
ethyl]-1-pyrrolidinyl]-3-phenylpropan-2-yl]-2-imidazolidinethione"
},
{
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 "(4S)-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methy
l]-1-[(2S)-1-[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylide
neimidazolidin-1-yl]methyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-
2-thione"
},
{
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 "(4S)-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(
2S)-1-[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]m
ethyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]imidazolidine-2-thione"
},
{
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 "(4S)-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(
2S)-1-[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylidene-imidazolidin-1-yl]
methyl]pyrrolidin-1-yl]-3-phenyl-propan-2-yl]imidazolidine-2-thione"
},
{
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 "(4S)-1-[(1S)-1-benzyl-2-[2-[[(5S)-5-(4-hydroxybenzyl)-2-th
ioxo-imidazolidin-1-yl]methyl]pyrrolidino]ethyl]-3-(cyclohexylmethyl)-4-(4-hyd
roxybenzyl)imidazolidine-2-thione"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C41H53N5O2S2/c47-38-17-13-31(14-18-38)22-35-25-42
-40(49)44(35)28-34-12-7-21-43(34)27-36(23-30-8-3-1-4-9-30)46-29-37(24-32-15-19
-39(48)20-16-32)45(41(46)50)26-33-10-5-2-6-11-33/h1,3-4,8-9,13-20,33-37,47-48H
,2,5-7,10-12,21-29H2,(H,42,49)/t34?,35-,36-,37-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ROVGVQKXMAMTLO-DBKYYFATSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 81, 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 "711.36406830"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C41H53N5O2S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "712.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(CC1)CN2C(CN(C2=S)C(CC3=CC=CC=C3)CN4CCCC4CN5C(CNC5=S)
CC6=CC=C(C=C6)O)CC7=CC=C(C=C7)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(CC1)CN2[C@H](CN(C2=S)[C@@H](CC3=CC=CC=C3)CN4CCCC4CN5
[C@H](CNC5=S)CC6=CC=C(C=C6)O)CC7=CC=C(C=C7)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 13, 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 "711.36406830"
}
},
count {
heavy-atom 50,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}