PC-Compounds ::= {
{
id {
id cid 45280957
},
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,
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,
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,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
19,
20,
20,
22,
22,
22,
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,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
48,
49,
49,
50,
50
},
aid2 {
21,
32,
47,
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,
77,
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,
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,
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,
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,
104,
105,
106
},
conformers {
{
x {
{ 73543, 10, -4 },
{ 123838, 10, -4 },
{ 46751, 10, -4 },
{ 121881, 10, -4 },
{ 95292, 10, -4 },
{ 68931, 10, -4 },
{ 56906, 10, -4 },
{ 114133, 10, -4 },
{ 130225, 10, -4 },
{ 103952, 10, -4 },
{ 78066, 10, -4 },
{ 86156, 10, -4 },
{ 111384, 10, -4 },
{ 52839, 10, -4 },
{ 97371, 10, -4 },
{ 6027, 10, -3 },
{ 107316, 10, -4 },
{ 104997, 10, -4 },
{ 41906, 10, -4 },
{ 51906, 10, -4 },
{ 66852, 10, -4 },
{ 79112, 10, -4 },
{ 37568, 10, -4 },
{ 37568, 10, -4 },
{ 43058, 10, -4 },
{ 116212, 10, -4 },
{ 27818, 10, -4 },
{ 27818, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 126157, 10, -4 },
{ 122793, 10, -4 },
{ 71021, 10, -4 },
{ 109521, 10, -4 },
{ 39967, 10, -4 },
{ 112611, 10, -4 },
{ 61886, 10, -4 },
{ 72067, 10, -4 },
{ 46659, 10, -4 },
{ 30186, 10, -4 },
{ 53796, 10, -4 },
{ 63976, 10, -4 },
{ 122392, 10, -4 },
{ 10592, 10, -3 },
{ 43569, 10, -4 },
{ 27096, 10, -4 },
{ 54841, 10, -4 },
{ 33787, 10, -4 },
{ 125482, 10, -4 },
{ 10901, 10, -3 },
{ 118791, 10, -4 },
{ 98752, 10, -4 },
{ 8373, 10, -3 },
{ 89623, 10, -4 },
{ 81697, 10, -4 },
{ 116753, 10, -4 },
{ 115028, 10, -4 },
{ 48937, 10, -4 },
{ 91205, 10, -4 },
{ 97371, 10, -4 },
{ 55663, 10, -4 },
{ 63915, 10, -4 },
{ 106027, 10, -4 },
{ 113213, 10, -4 },
{ 103497, 10, -4 },
{ 98812, 10, -4 },
{ 45205, 10, -4 },
{ 57732, 10, -4 },
{ 5083, 10, -3 },
{ 81829, 10, -4 },
{ 85071, 10, -4 },
{ 37568, 10, -4 },
{ 43612, 10, -4 },
{ 43612, 10, -4 },
{ 37568, 10, -4 },
{ 42841, 10, -4 },
{ 36918, 10, -4 },
{ 110223, 10, -4 },
{ 22971, 10, -4 },
{ 30508, 10, -4 },
{ 30508, 10, -4 },
{ 22971, 10, -4 },
{ 13955, 10, -4 },
{ 1731, 10, -3 },
{ 1731, 10, -3 },
{ 13955, 10, -4 },
{ 132054, 10, -4 },
{ 124868, 10, -4 },
{ 104046, 10, -4 },
{ 105704, 10, -4 },
{ 136289, 10, -4 },
{ 61238, 10, -4 },
{ 77731, 10, -4 },
{ 52723, 10, -4 },
{ 26037, 10, -4 },
{ 48132, 10, -4 },
{ 64624, 10, -4 },
{ 126541, 10, -4 },
{ 99855, 10, -4 },
{ 47717, 10, -4 },
{ 21031, 10, -4 },
{ 31871, 10, -4 },
{ 131547, 10, -4 },
{ 104861, 10, -4 },
{ 47399, 10, -4 },
{ 127946, 10, -4 }
},
y {
{ 2408, 10, -4 },
{ -12994, 10, -4 },
{ -52329, 10, -4 },
{ 57206, 10, -4 },
{ -17062, 10, -4 },
{ -14805, 10, -4 },
{ -3978, 10, -4 },
{ 1951, 10, -4 },
{ 3642, 10, -4 },
{ -12062, 10, -4 },
{ -18872, 10, -4 },
{ -12994, 10, -4 },
{ -18753, 10, -4 },
{ -13114, 10, -4 },
{ -26843, 10, -4 },
{ -19805, 10, -4 },
{ -27889, 10, -4 },
{ -2117, 10, -4 },
{ 4682, 10, -4 },
{ 4682, 10, -4 },
{ -5023, 10, -4 },
{ -28817, 10, -4 },
{ -4328, 10, -4 },
{ 13692, 10, -4 },
{ -15193, 10, -4 },
{ 11732, 10, -4 },
{ -6553, 10, -4 },
{ 15917, 10, -4 },
{ -318, 10, -4 },
{ 9682, 10, -4 },
{ 12778, 10, -4 },
{ -3049, 10, -4 },
{ -34695, 10, -4 },
{ 19164, 10, -4 },
{ -24703, 10, -4 },
{ 28674, 10, -4 },
{ -30628, 10, -4 },
{ -44641, 10, -4 },
{ -32135, 10, -4 },
{ -26782, 10, -4 },
{ -36506, 10, -4 },
{ -50518, 10, -4 },
{ 30753, 10, -4 },
{ 36106, 10, -4 },
{ -41645, 10, -4 },
{ -36293, 10, -4 },
{ -46451, 10, -4 },
{ -43724, 10, -4 },
{ 40264, 10, -4 },
{ 45616, 10, -4 },
{ 47695, 10, -4 },
{ -8685, 10, -4 },
{ -21394, 10, -4 },
{ -7854, 10, -4 },
{ -8688, 10, -4 },
{ -21853, 10, -4 },
{ -13737, 10, -4 },
{ -8295, 10, -4 },
{ -27491, 10, -4 },
{ -33043, 10, -4 },
{ -23954, 10, -4 },
{ -24821, 10, -4 },
{ -33953, 10, -4 },
{ -29804, 10, -4 },
{ 3899, 10, -4 },
{ -2549, 10, -4 },
{ 9932, 10, -4 },
{ 6803, 10, -4 },
{ 10788, 10, -4 },
{ -3439, 10, -3 },
{ -27109, 10, -4 },
{ -10528, 10, -4 },
{ -5707, 10, -4 },
{ 15071, 10, -4 },
{ 19892, 10, -4 },
{ -8997, 10, -4 },
{ -1433, 10, -3 },
{ 10128, 10, -4 },
{ -10418, 10, -4 },
{ -12139, 10, -4 },
{ 21503, 10, -4 },
{ 19783, 10, -4 },
{ 1062, 10, -4 },
{ -5904, 10, -4 },
{ 15268, 10, -4 },
{ 8302, 10, -4 },
{ 14693, 10, -4 },
{ 18842, 10, -4 },
{ 22074, 10, -4 },
{ 14278, 10, -4 },
{ 2353, 10, -4 },
{ -24462, 10, -4 },
{ -47162, 10, -4 },
{ -30846, 10, -4 },
{ -22175, 10, -4 },
{ -33984, 10, -4 },
{ -56684, 10, -4 },
{ 26146, 10, -4 },
{ 34817, 10, -4 },
{ -46253, 10, -4 },
{ -37582, 10, -4 },
{ -49621, 10, -4 },
{ 41553, 10, -4 },
{ 50224, 10, -4 },
{ -58495, 10, -4 },
{ 58495, 10, -4 }
},
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)-4-benzyl-3-(cycloheptylmethyl)-1-[(1S)-1-[(4-hydroxyp
henyl)methyl]-2-[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-thioxo-imidazolidin-1-
yl]methyl]pyrrolidin-1-yl]ethyl]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)-1-[(2S)-1-(4-hydroxyphenyl)-3-[
2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylidene-1-imidazolidinyl]methyl]-
1-pyrrolidinyl]propan-2-yl]-4-(phenylmethyl)-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-benzyl-3-(cycloheptylmethyl)-1-[(2S)-
1-(4-hydroxyphenyl)-3-[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanyli
deneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]propan-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)-4-benzyl-3-(cycloheptylmethyl)-1-[(2S)-1-(4-hydroxyph
enyl)-3-[2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-yl
]methyl]pyrrolidin-1-yl]propan-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)-1-[(2S)-1-(4-hydroxyphenyl)-3-[
2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylidene-imidazolidin-1-yl]methyl]
pyrrolidin-1-yl]propan-2-yl]-4-(phenylmethyl)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)-4-benzyl-3-(cycloheptylmethyl)-1-[(1S)-1-(4-hydroxybe
nzyl)-2-[2-[[(5S)-5-(4-hydroxybenzyl)-2-thioxo-imidazolidin-1-yl]methyl]pyrrol
idino]ethyl]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(25-33-16-20-40(49)21-17-33)47-30-38(24-
31-9-6-3-7-10-31)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 "ULDPFQYFHJFBOQ-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=C(C=C3)O)CN4CCCC4CN5C(CNC
5=S)CC6=CC=C(C=C6)O)CC7=CC=CC=C7"
},
{
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=C(C=C3)O)CN4CCCC
4CN5[C@H](CNC5=S)CC6=CC=C(C=C6)O)CC7=CC=CC=C7"
},
{
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
}
}
}