PC-Compounds ::= {
{
id {
id cid 53300370
},
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,
107,
108
},
element {
s,
s,
o,
o,
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,
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,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
24,
24,
25,
25,
25,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
51,
51,
52,
52,
54,
54,
54,
55,
55,
55
},
aid2 {
23,
26,
42,
101,
49,
102,
50,
103,
53,
54,
12,
14,
15,
16,
20,
23,
18,
21,
26,
19,
23,
28,
24,
26,
82,
13,
18,
56,
17,
57,
58,
16,
59,
60,
17,
62,
63,
22,
61,
64,
65,
66,
67,
20,
25,
68,
69,
70,
24,
27,
71,
29,
72,
73,
74,
75,
30,
76,
77,
32,
78,
79,
31,
80,
81,
33,
34,
36,
37,
35,
83,
84,
38,
39,
40,
85,
41,
86,
45,
46,
43,
87,
44,
88,
47,
89,
48,
90,
42,
91,
42,
92,
49,
93,
49,
94,
51,
95,
52,
96,
50,
97,
50,
98,
53,
99,
53,
100,
55,
104,
105,
106,
107,
108
},
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,
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 7,
top 18,
bottom 13,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 8,
top 22,
bottom 14,
below 61,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 10,
top 25,
bottom 20,
below 68,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 9,
top 27,
bottom 24,
below 71,
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,
107,
108
},
conformers {
{
x {
{ 80181, 10, -4 },
{ 4709, 10, -3 },
{ 23644, 10, -4 },
{ 45749, 10, -4 },
{ 95518, 10, -4 },
{ 8345, 10, -3 },
{ 83316, 10, -4 },
{ 65236, 10, -4 },
{ 64303, 10, -4 },
{ 63544, 10, -4 },
{ 53476, 10, -4 },
{ 78316, 10, -4 },
{ 85007, 10, -4 },
{ 79248, 10, -4 },
{ 93097, 10, -4 },
{ 69303, 10, -4 },
{ 94142, 10, -4 },
{ 6837, 10, -3 },
{ 54409, 10, -4 },
{ 55454, 10, -4 },
{ 69303, 10, -4 },
{ 63425, 10, -4 },
{ 70236, 10, -4 },
{ 62612, 10, -4 },
{ 45749, 10, -4 },
{ 54521, 10, -4 },
{ 79248, 10, -4 },
{ 65623, 10, -4 },
{ 5348, 10, -3 },
{ 45749, 10, -4 },
{ 75134, 10, -4 },
{ 83316, 10, -4 },
{ 49413, 10, -4 },
{ 47602, 10, -4 },
{ 77213, 10, -4 },
{ 54409, 10, -4 },
{ 37088, 10, -4 },
{ 93261, 10, -4 },
{ 77438, 10, -4 },
{ 39467, 10, -4 },
{ 37657, 10, -4 },
{ 3359, 10, -3 },
{ 54409, 10, -4 },
{ 37088, 10, -4 },
{ 69782, 10, -4 },
{ 86724, 10, -4 },
{ 97328, 10, -4 },
{ 81505, 10, -4 },
{ 45749, 10, -4 },
{ 9145, 10, -3 },
{ 71861, 10, -4 },
{ 88803, 10, -4 },
{ 81371, 10, -4 },
{ 92961, 10, -4 },
{ 9504, 10, -3 },
{ 74939, 10, -4 },
{ 88107, 10, -4 },
{ 79991, 10, -4 },
{ 78816, 10, -4 },
{ 85264, 10, -4 },
{ 72947, 10, -4 },
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{ 99297, 10, -4 },
{ 100207, 10, -4 },
{ 96058, 10, -4 },
{ 62354, 10, -4 },
{ 68803, 10, -4 },
{ 54733, 10, -4 },
{ 54806, 10, -4 },
{ 49254, 10, -4 },
{ 7268, 10, -3 },
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{ 67628, 10, -4 },
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{ 39643, 10, -4 },
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{ 31719, 10, -4 },
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{ 36946, 10, -4 },
{ 34013, 10, -4 },
{ 59778, 10, -4 },
{ 31719, 10, -4 },
{ 63885, 10, -4 },
{ 91331, 10, -4 },
{ 103494, 10, -4 },
{ 77861, 10, -4 },
{ 67253, 10, -4 },
{ 94699, 10, -4 },
{ 2, 10, 0 },
{ 40379, 10, -4 },
{ 101684, 10, -4 },
{ 99157, 10, -4 },
{ 93824, 10, -4 },
{ 88976, 10, -4 },
{ 96329, 10, -4 },
{ 101105, 10, -4 }
},
y {
{ -11751, 10, -4 },
{ 31499, 10, -4 },
{ 10999, 10, -4 },
{ -5907, 10, -3 },
{ 82359, 10, -4 },
{ -70135, 10, -4 },
{ 1727, 10, -3 },
{ -2046, 10, -4 },
{ 36111, 10, -4 },
{ -18138, 10, -4 },
{ 48136, 10, -4 },
{ 25931, 10, -4 },
{ 33362, 10, -4 },
{ 8135, 10, -4 },
{ 19349, 10, -4 },
{ 709, 10, -3 },
{ 29295, 10, -4 },
{ 26976, 10, -4 },
{ -1407, 10, -3 },
{ -4125, 10, -4 },
{ 44772, 10, -4 },
{ 1518, 10, -3 },
{ -10706, 10, -4 },
{ 52203, 10, -4 },
{ -1907, 10, -3 },
{ 3819, 10, -3 },
{ 45817, 10, -4 },
{ -27919, 10, -4 },
{ 14135, 10, -4 },
{ -2907, 10, -3 },
{ -31009, 10, -4 },
{ 54952, 10, -4 },
{ 4999, 10, -4 },
{ 22225, 10, -4 },
{ -40791, 10, -4 },
{ -3407, 10, -3 },
{ -3407, 10, -3 },
{ 55998, 10, -4 },
{ 63042, 10, -4 },
{ 3954, 10, -4 },
{ 21179, 10, -4 },
{ 12044, 10, -4 },
{ -4407, 10, -3 },
{ -4407, 10, -3 },
{ -47482, 10, -4 },
{ -43881, 10, -4 },
{ 65133, 10, -4 },
{ 72178, 10, -4 },
{ -4907, 10, -3 },
{ 73223, 10, -4 },
{ -57264, 10, -4 },
{ -53662, 10, -4 },
{ -60354, 10, -4 },
{ -73225, 10, -4 },
{ -83007, 10, -4 },
{ 20731, 10, -4 },
{ 38731, 10, -4 },
{ 37006, 10, -4 },
{ 195, 10, -3 },
{ 6635, 10, -4 },
{ 2074, 10, -4 },
{ 13183, 10, -4 },
{ 19349, 10, -4 },
{ 28006, 10, -4 },
{ 35191, 10, -4 },
{ 25476, 10, -4 },
{ 20791, 10, -4 },
{ -20262, 10, -4 },
{ 2041, 10, -4 },
{ -4125, 10, -4 },
{ 39572, 10, -4 },
{ 17898, 10, -4 },
{ 2114, 10, -3 },
{ 55847, 10, -4 },
{ 57572, 10, -4 },
{ -13244, 10, -4 },
{ -20147, 10, -4 },
{ 39632, 10, -4 },
{ 44317, 10, -4 },
{ -28135, 10, -4 },
{ -34059, 10, -4 },
{ 51236, 10, -4 },
{ -30793, 10, -4 },
{ -2487, 10, -3 },
{ -17, 10, -4 },
{ 27889, 10, -4 },
{ -3097, 10, -3 },
{ -3097, 10, -3 },
{ 50982, 10, -4 },
{ 62394, 10, -4 },
{ -171, 10, -3 },
{ 26195, 10, -4 },
{ -4717, 10, -3 },
{ -4717, 10, -3 },
{ -45566, 10, -4 },
{ -39732, 10, -4 },
{ 65781, 10, -4 },
{ 77194, 10, -4 },
{ -61412, 10, -4 },
{ -55578, 10, -4 },
{ 16014, 10, -4 },
{ -6217, 10, -3 },
{ 83007, 10, -4 },
{ -73009, 10, -4 },
{ -67086, 10, -4 },
{ -84296, 10, -4 },
{ -89071, 10, -4 },
{ -81718, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
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 {
12,
16,
19,
21,
29,
29,
30,
30,
32,
32,
33,
34,
35,
35,
36,
37,
38,
39,
40,
41,
43,
44,
45,
46,
47,
48,
51,
52
},
aid2 {
18,
14,
25,
27,
33,
34,
36,
37,
38,
39,
40,
41,
45,
46,
43,
44,
47,
48,
42,
42,
49,
49,
51,
52,
50,
50,
53,
53
}
}
}
}
}
},
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 { 12, 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 7
},
{
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 4
},
{
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 16
},
{
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 '00000371F07FB800600000000000000000000000000162C580003060
C1800000000000015400001E04100800000C2CE19806330683C006008402204200000208002020
090888800E08888C662286B11B967820ACD01388B80790C0A00E20000000000000004000000000
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-[2-(4-ethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methy
l]-1-[(1S)-1-[(4-hydroxyphenyl)methyl]-2-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)me
thyl]-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-[2-(4-ethoxyphenyl)ethyl]-1-[(2S)-1-(4-hydroxypheny
l)-3-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylidene-1-imidazolidin
yl]methyl]-1-pyrrolidinyl]propan-2-yl]-4-[(4-hydroxyphenyl)methyl]-2-imidazoli
dinethione"
},
{
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-[2-(4-ethoxyphenyl)ethyl]-1-[(2S)-1-(
4-hydroxyphenyl)-3-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-
sulfanylideneimidazolidin-1-yl]methyl]pyrrolidin-1-yl]propan-2-yl]-4-[(4-hydro
xyphenyl)methyl]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-[2-(4-ethoxyphenyl)ethyl]-1-[(2S)-1-(4-hydroxypheny
l)-3-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-1-
yl]methyl]pyrrolidin-1-yl]propan-2-yl]-4-[(4-hydroxyphenyl)methyl]imidazolidin
e-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-[2-(4-ethoxyphenyl)ethyl]-1-[(2S)-1-(4-hydroxypheny
l)-3-[(2R)-2-[[(5S)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylidene-imidazolidin-1
-yl]methyl]pyrrolidin-1-yl]propan-2-yl]-4-[(4-hydroxyphenyl)methyl]imidazolidi
ne-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-(4-hydroxybenzyl)-1-[(1S)-1-(4-hydroxybenzyl)-2-[(2
R)-2-[[(5S)-5-(4-hydroxybenzyl)-2-thioxo-imidazolidin-1-yl]methyl]pyrrolidino]
ethyl]-3-(2-p-phenetylethyl)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/C44H53N5O4S2/c1-2-53-42-19-11-31(12-20-42)21-23-4
7-38(26-34-9-17-41(52)18-10-34)30-49(44(47)55)37(25-33-7-15-40(51)16-8-33)28-4
6-22-3-4-35(46)29-48-36(27-45-43(48)54)24-32-5-13-39(50)14-6-32/h5-20,35-38,50
-52H,2-4,21-30H2,1H3,(H,45,54)/t35-,36+,37+,38+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FDPNJYFOMMKIAG-SPWOZAQASA-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 "779.35389754"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C44H53N5O4S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "780.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC1=CC=C(C=C1)CCN2C(CN(C2=S)C(CC3=CC=C(C=C3)O)CN4CCCC4CN
5C(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 "CCOC1=CC=C(C=C1)CCN2[C@H](CN(C2=S)[C@@H](CC3=CC=C(C=C3)O)C
N4CCC[C@@H]4CN5[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 { 159, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "779.35389754"
}
},
count {
heavy-atom 55,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}