PC-Compounds ::= {
{
id {
id cid 45280953
},
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,
95,
96,
97,
98,
99,
100,
101,
102
},
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,
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,
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,
16,
16,
16,
17,
17,
18,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
45,
45,
46,
46
},
aid2 {
22,
32,
44,
101,
47,
102,
10,
12,
16,
11,
15,
22,
13,
19,
22,
20,
29,
32,
31,
32,
92,
14,
20,
48,
12,
21,
49,
50,
51,
15,
25,
52,
17,
53,
54,
55,
56,
17,
57,
58,
59,
60,
19,
23,
24,
61,
62,
63,
64,
65,
26,
66,
67,
27,
68,
69,
28,
70,
71,
33,
72,
73,
35,
36,
74,
30,
75,
76,
30,
77,
78,
31,
34,
79,
80,
81,
82,
83,
38,
39,
37,
84,
85,
86,
87,
88,
89,
90,
91,
42,
43,
40,
93,
41,
94,
44,
95,
44,
96,
45,
97,
46,
98,
47,
99,
47,
100
},
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 5,
top 14,
bottom 20,
below 48,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 21,
bottom 12,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 7,
top 25,
bottom 15,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 8,
top 34,
bottom 31,
below 79,
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
},
conformers {
{
x {
{ 63092, 10, -4 },
{ 30002, 10, -4 },
{ 2866, 10, -3 },
{ 78429, 10, -4 },
{ 66227, 10, -4 },
{ 48147, 10, -4 },
{ 46456, 10, -4 },
{ 47215, 10, -4 },
{ 36388, 10, -4 },
{ 61227, 10, -4 },
{ 52215, 10, -4 },
{ 6216, 10, -3 },
{ 3732, 10, -3 },
{ 67918, 10, -4 },
{ 38366, 10, -4 },
{ 76009, 10, -4 },
{ 77054, 10, -4 },
{ 58046, 10, -4 },
{ 48535, 10, -4 },
{ 51282, 10, -4 },
{ 46337, 10, -4 },
{ 53147, 10, -4 },
{ 60125, 10, -4 },
{ 65477, 10, -4 },
{ 2866, 10, -3 },
{ 36392, 10, -4 },
{ 69635, 10, -4 },
{ 74988, 10, -4 },
{ 52215, 10, -4 },
{ 77067, 10, -4 },
{ 45523, 10, -4 },
{ 37433, 10, -4 },
{ 2866, 10, -3 },
{ 6216, 10, -3 },
{ 30514, 10, -4 },
{ 32324, 10, -4 },
{ 66227, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 76172, 10, -4 },
{ 60349, 10, -4 },
{ 2866, 10, -3 },
{ 8024, 10, -3 },
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{ 5785, 10, -3 },
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{ 32166, 10, -4 },
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{ 7897, 10, -3 },
{ 56757, 10, -4 },
{ 42339, 10, -4 },
{ 47672, 10, -4 },
{ 45266, 10, -4 },
{ 51714, 10, -4 },
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{ 68388, 10, -4 },
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{ 14631, 10, -4 },
{ 79817, 10, -4 },
{ 54183, 10, -4 },
{ 86406, 10, -4 },
{ 60772, 10, -4 },
{ 23291, 10, -4 },
{ 84595, 10, -4 }
},
y {
{ -2217, 10, -3 },
{ 21081, 10, -4 },
{ -69488, 10, -4 },
{ 7194, 10, -3 },
{ 6852, 10, -4 },
{ -12464, 10, -4 },
{ -28556, 10, -4 },
{ 25693, 10, -4 },
{ 37717, 10, -4 },
{ 15512, 10, -4 },
{ -3329, 10, -4 },
{ -2283, 10, -4 },
{ -24489, 10, -4 },
{ 22944, 10, -4 },
{ -14543, 10, -4 },
{ 8931, 10, -4 },
{ 18876, 10, -4 },
{ -41428, 10, -4 },
{ -38337, 10, -4 },
{ 16558, 10, -4 },
{ 4761, 10, -4 },
{ -21124, 10, -4 },
{ -51209, 10, -4 },
{ -34736, 10, -4 },
{ -29489, 10, -4 },
{ 3716, 10, -4 },
{ -54299, 10, -4 },
{ -37826, 10, -4 },
{ 34353, 10, -4 },
{ -47608, 10, -4 },
{ 41785, 10, -4 },
{ 27772, 10, -4 },
{ -39488, 10, -4 },
{ 35399, 10, -4 },
{ 11806, 10, -4 },
{ -5419, 10, -4 },
{ 44534, 10, -4 },
{ -44488, 10, -4 },
{ -44488, 10, -4 },
{ -54488, 10, -4 },
{ -54488, 10, -4 },
{ 45579, 10, -4 },
{ 52624, 10, -4 },
{ -59488, 10, -4 },
{ 54715, 10, -4 },
{ 6176, 10, -3 },
{ 62805, 10, -4 },
{ 10312, 10, -4 },
{ -3977, 10, -4 },
{ -8468, 10, -4 },
{ -3783, 10, -4 },
{ -3068, 10, -3 },
{ 28313, 10, -4 },
{ 26588, 10, -4 },
{ -8377, 10, -4 },
{ -14543, 10, -4 },
{ 2765, 10, -4 },
{ 8931, 10, -4 },
{ 17587, 10, -4 },
{ 24773, 10, -4 },
{ -35363, 10, -4 },
{ -38554, 10, -4 },
{ -44477, 10, -4 },
{ 15058, 10, -4 },
{ 10373, 10, -4 },
{ 7479, 10, -4 },
{ 10721, 10, -4 },
{ -51425, 10, -4 },
{ -57349, 10, -4 },
{ -29262, 10, -4 },
{ -30919, 10, -4 },
{ -23662, 10, -4 },
{ -30565, 10, -4 },
{ 3068, 10, -4 },
{ -59773, 10, -4 },
{ -58116, 10, -4 },
{ -3761, 10, -3 },
{ -31687, 10, -4 },
{ 29154, 10, -4 },
{ -52866, 10, -4 },
{ -45285, 10, -4 },
{ 45429, 10, -4 },
{ 47154, 10, -4 },
{ 29214, 10, -4 },
{ 33899, 10, -4 },
{ 15451, 10, -4 },
{ 16822, 10, -4 },
{ 8162, 10, -4 },
{ -2897, 10, -4 },
{ -11083, 10, -4 },
{ -7941, 10, -4 },
{ 40817, 10, -4 },
{ -41388, 10, -4 },
{ -41388, 10, -4 },
{ -57588, 10, -4 },
{ -57588, 10, -4 },
{ 40563, 10, -4 },
{ 51976, 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
},
aid1 {
10,
11,
13,
29,
33,
33,
37,
37,
38,
39,
40,
41,
42,
43,
45,
46
},
aid2 {
20,
21,
25,
34,
38,
39,
42,
43,
40,
41,
44,
44,
45,
46,
47,
47
}
}
}
}
}
},
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 { 101, 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
C0000000000000014000001E04100800000D2CC19804330683C002008402204200000200002020
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)-3-(cyclohexylmethyl)-4-[(4-hydroxyphenyl)methyl]-1-[(
1S)-1-[[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-thioxo-imidazolidin-1-yl]methyl
]pyrrolidin-1-yl]methyl]-3-methyl-butyl]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]-4-methylpentan-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]-4-methylpentan-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]-4-methylpentan-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]-4-methyl-pentan-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)-3-(cyclohexylmethyl)-4-(4-hydroxybenzyl)-1-[(1S)-1-[[
2-[[(5S)-5-(4-hydroxybenzyl)-2-thioxo-imidazolidin-1-yl]methyl]pyrrolidino]met
hyl]-3-methyl-butyl]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/C38H55N5O2S2/c1-27(2)19-33(24-40-18-6-9-31(40)25-
41-32(22-39-37(41)46)20-28-10-14-35(44)15-11-28)43-26-34(21-29-12-16-36(45)17-
13-29)42(38(43)47)23-30-7-4-3-5-8-30/h10-17,27,30-34,44-45H,3-9,18-26H2,1-2H3,
(H,39,46)/t31?,32-,33-,34-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GMAGJOWBPJKTNU-GSSGUZCNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 79, 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 "677.37971836"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C38H55N5O2S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "678.0"
},
{
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)CC(CN1CCCC1CN2C(CNC2=S)CC3=CC=C(C=C3)O)N4CC(N(C4=S)CC
5CCCCC5)CC6=CC=C(C=C6)O"
},
{
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)C[C@@H](CN1CCCC1CN2[C@H](CNC2=S)CC3=CC=C(C=C3)O)N4C[C
@@H](N(C4=S)CC5CCCCC5)CC6=CC=C(C=C6)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 "677.37971836"
}
},
count {
heavy-atom 47,
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
}
}
}