PC-Compounds ::= {
{
id {
id cid 45280942
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
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61,
62,
63,
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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,
104,
105,
106
},
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,
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c,
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c,
c,
c,
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h,
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h,
h,
h,
h,
h,
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h,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
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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,
18,
18,
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19,
19,
19,
20,
20,
22,
22,
22,
23,
23,
23,
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27,
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31,
33,
33,
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34,
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39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
49,
49,
50,
50
},
aid2 {
21,
32,
48,
105,
51,
106,
10,
12,
15,
11,
16,
21,
14,
20,
21,
18,
26,
32,
31,
32,
91,
13,
18,
52,
12,
22,
53,
54,
55,
17,
56,
57,
16,
25,
58,
17,
59,
60,
61,
62,
63,
64,
65,
66,
20,
23,
24,
67,
68,
69,
33,
70,
71,
27,
72,
73,
28,
74,
75,
35,
76,
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31,
34,
78,
29,
79,
80,
30,
81,
82,
30,
83,
84,
85,
86,
87,
88,
37,
38,
36,
89,
90,
39,
40,
43,
44,
41,
92,
42,
93,
45,
94,
46,
95,
47,
96,
47,
97,
49,
98,
50,
99,
48,
100,
48,
101,
102,
51,
103,
51,
104
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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single,
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single,
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single,
single,
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single,
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single,
single,
single,
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single,
single,
single,
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,
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,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 5,
top 13,
bottom 18,
below 52,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 22,
bottom 12,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 7,
top 25,
bottom 16,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 8,
top 34,
bottom 31,
below 78,
parity counterclockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
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8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
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19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
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33,
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36,
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41,
42,
43,
44,
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69,
70,
71,
72,
73,
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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,
104,
105,
106
},
conformers {
{
x {
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{ 30697, 10, -4 },
{ 121881, 10, -4 },
{ 95292, 10, -4 },
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{ 27818, 10, -4 },
{ 27818, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
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{ 24632, 10, -4 },
{ 127946, 10, -4 }
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y {
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{ 13932, 10, -4 },
{ -2303, 10, -4 },
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{ -5035, 10, -4 },
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{ 17178, 10, -4 },
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{ -15723, 10, -4 },
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{ -26806, 10, -4 },
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{ -7889, 10, -4 },
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{ 368, 10, -4 },
{ -49148, 10, -4 },
{ -26447, 10, -4 },
{ -2416, 10, -3 },
{ -32831, 10, -4 },
{ -5867, 10, -3 },
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{ 2416, 10, -3 },
{ 32831, 10, -4 },
{ -39568, 10, -4 },
{ -48238, 10, -4 },
{ -52081, 10, -4 },
{ 39568, 10, -4 },
{ 48238, 10, -4 },
{ -5651, 10, -3 },
{ 5651, 10, -3 }
},
style {
annotation {
wavy,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
14,
26,
33,
33,
35,
35,
36,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
49,
50
},
aid2 {
18,
12,
25,
34,
37,
38,
39,
40,
43,
44,
41,
42,
45,
46,
47,
47,
49,
50,
48,
48,
51,
51
}
}
}
}
}
},
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 { 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 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
C0000600000000015000001E04100800000D2CC19804310683C002008402204200000200002020
090888800E08888866228291139470002CD01388980790C0E00E20000000000000004000000000
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-(cycloheptylmet
hyl)-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-(cycloheptylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[
(2S)-1-[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylidene-1-imidazolidinyl]
methyl]-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-(cycloheptylmethyl)-4-[(4-hydroxyphenyl)meth
yl]-1-[(2S)-1-[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylid
eneimidazolidin-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-(cycloheptylmethyl)-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]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-(cycloheptylmethyl)-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-(cycloheptylmethyl)-4-(4-hy
droxybenzyl)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/C42H55N5O2S2/c48-39-18-14-32(15-19-39)23-36-26-43
-41(50)45(36)29-35-13-8-22-44(35)28-37(24-31-9-6-3-7-10-31)47-30-38(25-33-16-2
0-40(49)21-17-33)46(42(47)51)27-34-11-4-1-2-5-12-34/h3,6-7,9-10,14-21,34-38,48
-49H,1-2,4-5,8,11-13,22-30H2,(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 "JMUQRGSDGTXYBZ-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 { 87, 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 "725.37971836"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C42H55N5O2S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "726.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCCC(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 "C1CCCC(CC1)CN2[C@H](CN(C2=S)[C@@H](CC3=CC=CC=C3)CN4CCCC4CN
5[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 "725.37971836"
}
},
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
}
}
}