PC-Compounds ::= {
{
id {
id cid 45280941
},
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,
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39,
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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
},
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,
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
}
},
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,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
22,
22,
23,
23,
23,
25,
25,
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26,
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27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
49,
49,
50,
50,
51
},
aid2 {
21,
24,
47,
99,
48,
100,
10,
12,
14,
13,
18,
21,
16,
19,
24,
17,
21,
26,
22,
24,
78,
11,
16,
52,
15,
53,
54,
13,
55,
56,
20,
57,
15,
58,
59,
60,
61,
62,
63,
18,
23,
64,
65,
66,
22,
25,
67,
27,
68,
69,
70,
71,
28,
72,
73,
30,
74,
75,
29,
76,
77,
31,
32,
34,
35,
33,
79,
80,
36,
37,
38,
81,
39,
82,
43,
44,
41,
83,
42,
84,
45,
85,
46,
86,
40,
87,
40,
88,
89,
47,
90,
47,
91,
49,
92,
50,
93,
48,
94,
48,
95,
51,
96,
51,
97,
98
},
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,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 5,
top 11,
bottom 16,
below 52,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 6,
top 20,
bottom 12,
below 57,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 8,
top 23,
bottom 18,
below 64,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 7,
top 25,
bottom 22,
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,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100
},
conformers {
{
x {
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{ 91489, 10, -4 },
{ 5799, 10, -3 },
{ 21289, 10, -4 },
{ 95557, 10, -4 },
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{ 106941, 10, -4 },
{ 94902, 10, -4 },
{ 5262, 10, -3 },
{ 2, 10, 0 }
},
y {
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{ -17119, 10, -4 },
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{ 3345, 10, -3 },
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{ 16086, 10, -4 },
{ -27119, 10, -4 },
{ -29058, 10, -4 },
{ 36541, 10, -4 },
{ 695, 10, -3 },
{ 24176, 10, -4 },
{ -38839, 10, -4 },
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{ -32119, 10, -4 },
{ 46322, 10, -4 },
{ 29849, 10, -4 },
{ 5905, 10, -4 },
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{ 13995, 10, -4 },
{ -42119, 10, -4 },
{ -42119, 10, -4 },
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{ -51711, 10, -4 },
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{ 40683, 10, -4 },
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{ 4025, 10, -4 },
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{ 21301, 10, -4 },
{ 29957, 10, -4 },
{ 37142, 10, -4 },
{ 27427, 10, -4 },
{ 22742, 10, -4 },
{ -1831, 10, -3 },
{ 3992, 10, -4 },
{ -2174, 10, -4 },
{ 34153, 10, -4 },
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{ 23091, 10, -4 },
{ 55984, 10, -4 },
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{ -43615, 10, -4 },
{ -37781, 10, -4 },
{ 55477, 10, -4 },
{ 28791, 10, -4 },
{ -59461, 10, -4 },
{ -53627, 10, -4 },
{ -64467, 10, -4 },
{ -60219, 10, -4 },
{ 51876, 10, -4 }
},
style {
annotation {
wavy,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
13,
17,
19,
27,
27,
28,
28,
30,
30,
31,
32,
33,
33,
34,
35,
36,
37,
38,
39,
41,
42,
43,
44,
45,
46,
49,
50
},
aid2 {
16,
12,
23,
25,
31,
32,
34,
35,
36,
37,
38,
39,
43,
44,
41,
42,
45,
46,
40,
40,
47,
47,
49,
50,
48,
48,
51,
51
}
}
}
}
}
},
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 { 11, 10, 2 }
},
{
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 14
},
{
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
C1800000000000015400001E04100800000C2CC19804310683C002008402204200000200002020
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]-4-[(4-hydroxyphen
yl)methyl]-3-(2-phenylethyl)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)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-[(4
-hydroxyphenyl)methyl]-2-sulfanylidene-1-imidazolidinyl]methyl]-1-pyrrolidinyl
]-3-phenylpropan-2-yl]-3-(2-phenylethyl)-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)-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]-3-(2-phenylethyl)imidazolidine-2-t
hione"
},
{
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)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-[(4
-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl
]-3-phenylpropan-2-yl]-3-(2-phenylethyl)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)-4-[(4-hydroxyphenyl)methyl]-1-[(2S)-1-[2-[[(5S)-5-[(4
-hydroxyphenyl)methyl]-2-sulfanylidene-imidazolidin-1-yl]methyl]pyrrolidin-1-y
l]-3-phenyl-propan-2-yl]-3-(2-phenylethyl)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]-4-(4-hydroxybenzyl)-3-pheneth
yl-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/C42H49N5O2S2/c48-39-17-13-33(14-18-39)24-36-27-43
-41(50)46(36)29-35-12-7-22-44(35)28-37(25-32-10-5-2-6-11-32)47-30-38(26-34-15-
19-40(49)20-16-34)45(42(47)51)23-21-31-8-3-1-4-9-31/h1-6,8-11,13-20,35-38,48-4
9H,7,12,21-30H2,(H,43,50)/t35?,36-,37-,38-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HJLIQEBRJUVETG-MYHQZBQWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 77, 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 "719.33276817"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C42H49N5O2S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "720.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(N(C1)CC(CC2=CC=CC=C2)N3CC(N(C3=S)CCC4=CC=CC=C4)CC5=CC
=C(C=C5)O)CN6C(CNC6=S)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 "C1CC(N(C1)C[C@H](CC2=CC=CC=C2)N3C[C@@H](N(C3=S)CCC4=CC=CC=
C4)CC5=CC=C(C=C5)O)CN6[C@H](CNC6=S)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 "719.33276817"
}
},
count {
heavy-atom 51,
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
}
}
}