PC-Compounds ::= {
{
id {
id cid 11285792
},
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,
o,
o,
o,
o,
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,
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,
1,
1,
2,
3,
3,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
39,
40,
40,
40,
41,
41,
41,
42,
43,
44,
44,
44,
45,
45,
45,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50
},
aid2 {
4,
35,
37,
25,
32,
44,
46,
47,
10,
11,
14,
25,
29,
70,
36,
40,
43,
42,
43,
12,
51,
52,
13,
53,
54,
19,
20,
55,
15,
56,
57,
16,
21,
17,
58,
59,
18,
22,
18,
25,
60,
61,
62,
63,
64,
65,
66,
24,
67,
23,
68,
24,
26,
69,
27,
28,
30,
71,
31,
72,
33,
34,
32,
73,
32,
74,
38,
75,
39,
76,
38,
39,
37,
42,
77,
78,
81,
82,
41,
79,
80,
45,
83,
84,
85,
86,
46,
87,
88,
89,
90,
91,
92,
93,
48,
96,
97,
49,
94,
95,
50,
98,
99,
100,
101,
102
},
order {
double,
single,
single,
double,
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,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
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
}
},
stereo {
tetrahedral {
center 1,
above 4,
top 37,
bottom 35,
below -1,
parity counterclockwise,
type tetrahedral
},
planar {
left 17,
ltop 15,
lbottom 25,
right 18,
rtop 16,
rbottom 60,
parity same,
type planar
}
},
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 {
{ 126131, 10, -4 },
{ 86131, 10, -4 },
{ 56743, 10, -4 },
{ 131131, 10, -4 },
{ 42267, 10, -4 },
{ 45, 10, -1 },
{ 86131, 10, -4 },
{ 147009, 10, -4 },
{ 15652, 10, -3 },
{ 35, 10, -1 },
{ 48827, 10, -4 },
{ 3, 10, 0 },
{ 58066, 10, -4 },
{ 48827, 10, -4 },
{ 67304, 10, -4 },
{ 58066, 10, -4 },
{ 71131, 10, -4 },
{ 67304, 10, -4 },
{ 2, 10, 0 },
{ 35, 10, -1 },
{ 40466, 10, -4 },
{ 59584, 10, -4 },
{ 5137, 10, -3 },
{ 41746, 10, -4 },
{ 81131, 10, -4 },
{ 52713, 10, -4 },
{ 61966, 10, -4 },
{ 44803, 10, -4 },
{ 96131, 10, -4 },
{ 6331, 10, -3 },
{ 46146, 10, -4 },
{ 554, 10, -2 },
{ 101131, 10, -4 },
{ 101131, 10, -4 },
{ 116131, 10, -4 },
{ 141131, 10, -4 },
{ 131131, 10, -4 },
{ 111131, 10, -4 },
{ 111131, 10, -4 },
{ 143919, 10, -4 },
{ 15061, 10, -3 },
{ 147009, 10, -4 },
{ 15652, 10, -3 },
{ 48834, 10, -4 },
{ 14752, 10, -3 },
{ 50177, 10, -4 },
{ 4361, 10, -3 },
{ 357, 10, -2 },
{ 37044, 10, -4 },
{ 29134, 10, -4 },
{ 29174, 10, -4 },
{ 36077, 10, -4 },
{ 48018, 10, -4 },
{ 4268, 10, -3 },
{ 362, 10, -2 },
{ 6184, 10, -3 },
{ 54291, 10, -4 },
{ 73451, 10, -4 },
{ 68114, 10, -4 },
{ 71688, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 40369, 10, -4 },
{ 381, 10, -2 },
{ 29631, 10, -4 },
{ 34766, 10, -4 },
{ 65339, 10, -4 },
{ 36813, 10, -4 },
{ 83031, 10, -4 },
{ 66871, 10, -4 },
{ 39066, 10, -4 },
{ 69047, 10, -4 },
{ 41242, 10, -4 },
{ 98031, 10, -4 },
{ 98031, 10, -4 },
{ 132208, 10, -4 },
{ 125305, 10, -4 },
{ 138445, 10, -4 },
{ 140102, 10, -4 },
{ 114231, 10, -4 },
{ 114231, 10, -4 },
{ 156085, 10, -4 },
{ 154427, 10, -4 },
{ 145093, 10, -4 },
{ 161536, 10, -4 },
{ 45949, 10, -4 },
{ 42928, 10, -4 },
{ 141624, 10, -4 },
{ 145604, 10, -4 },
{ 153417, 10, -4 },
{ 53061, 10, -4 },
{ 56083, 10, -4 },
{ 32816, 10, -4 },
{ 29795, 10, -4 },
{ 46494, 10, -4 },
{ 49516, 10, -4 },
{ 39928, 10, -4 },
{ 4295, 10, -3 },
{ 25341, 10, -4 },
{ 2423, 10, -3 },
{ 32927, 10, -4 }
},
y {
{ 57762, 10, -4 },
{ 40441, 10, -4 },
{ -20311, 10, -4 },
{ 49101, 10, -4 },
{ -42457, 10, -4 },
{ 49101, 10, -4 },
{ 57762, 10, -4 },
{ 58332, 10, -4 },
{ 71422, 10, -4 },
{ 49101, 10, -4 },
{ 5834, 10, -3 },
{ 57762, 10, -4 },
{ 62167, 10, -4 },
{ 39862, 10, -4 },
{ 5834, 10, -3 },
{ 36036, 10, -4 },
{ 49101, 10, -4 },
{ 39862, 10, -4 },
{ 57762, 10, -4 },
{ 66422, 10, -4 },
{ 3365, 10, -3 },
{ 25731, 10, -4 },
{ 19326, 10, -4 },
{ 23312, 10, -4 },
{ 49101, 10, -4 },
{ 9417, 10, -4 },
{ 5626, 10, -4 },
{ 3299, 10, -4 },
{ 57762, 10, -4 },
{ -4284, 10, -4 },
{ -6611, 10, -4 },
{ -10402, 10, -4 },
{ 66422, 10, -4 },
{ 49101, 10, -4 },
{ 57762, 10, -4 },
{ 66422, 10, -4 },
{ 66422, 10, -4 },
{ 66422, 10, -4 },
{ 49101, 10, -4 },
{ 48821, 10, -4 },
{ 4139, 10, -3 },
{ 74512, 10, -4 },
{ 61422, 10, -4 },
{ -2643, 10, -3 },
{ 31879, 10, -4 },
{ -36339, 10, -4 },
{ -52366, 10, -4 },
{ -58484, 10, -4 },
{ -68394, 10, -4 },
{ -74512, 10, -4 },
{ 46981, 10, -4 },
{ 42996, 10, -4 },
{ 64487, 10, -4 },
{ 59149, 10, -4 },
{ 57762, 10, -4 },
{ 67086, 10, -4 },
{ 67086, 10, -4 },
{ 59149, 10, -4 },
{ 64487, 10, -4 },
{ 35478, 10, -4 },
{ 63961, 10, -4 },
{ 57762, 10, -4 },
{ 51562, 10, -4 },
{ 63322, 10, -4 },
{ 71791, 10, -4 },
{ 69522, 10, -4 },
{ 36088, 10, -4 },
{ 23424, 10, -4 },
{ 19557, 10, -4 },
{ 63131, 10, -4 },
{ 9419, 10, -4 },
{ 5649, 10, -4 },
{ -6634, 10, -4 },
{ -10404, 10, -4 },
{ 71791, 10, -4 },
{ 43732, 10, -4 },
{ 72528, 10, -4 },
{ 68542, 10, -4 },
{ 51732, 10, -4 },
{ 43935, 10, -4 },
{ 71791, 10, -4 },
{ 43732, 10, -4 },
{ 38479, 10, -4 },
{ 46275, 10, -4 },
{ 80408, 10, -4 },
{ 57778, 10, -4 },
{ -20941, 10, -4 },
{ -28317, 10, -4 },
{ 33795, 10, -4 },
{ 25982, 10, -4 },
{ 29963, 10, -4 },
{ -41827, 10, -4 },
{ -34452, 10, -4 },
{ -52996, 10, -4 },
{ -60372, 10, -4 },
{ -57855, 10, -4 },
{ -50479, 10, -4 },
{ -73882, 10, -4 },
{ -66507, 10, -4 },
{ -69608, 10, -4 },
{ -78305, 10, -4 },
{ -79416, 10, -4 }
},
style {
annotation {
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
},
aid1 {
1,
8,
8,
9,
9,
14,
14,
16,
21,
22,
23,
26,
26,
27,
28,
29,
29,
30,
31,
33,
34,
35,
35,
36
},
aid2 {
37,
36,
43,
42,
43,
16,
21,
22,
24,
23,
24,
27,
28,
30,
31,
33,
34,
32,
32,
38,
39,
38,
39,
42
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 106, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 17
},
{
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 "2021.10.14"
},
value binary '00000371F07FB8004000000000000000000000000001600000003060
C000000010000001D400001E04100000000D0CE5DE06BFD797CC140AA80335777440C2882D313A
B009D8193E7CC88D6E32E4B99B963828ECD413EAE9A798C1F00EA8040200000200005008040000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-isobutyl-N-[4-[(S)-(3-
propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carb
oxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-
[(S)-(3-propyl-4-imidazolyl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocin
e-5-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl
)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-di
hydro-2H-1-benzazocine-5-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-
[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocin
e-5-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-
[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocin
e-5-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-isobutyl-N-[4-[(S)-(3-
propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carb
oxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-
16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(1
8-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H
2,1-4H3,(H,43,46)/b34-26+/t50-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PNDKCRDVVKJPKG-WHERJAGFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 75, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "696.37092733"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C41H52N4O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "696.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCOCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCCC(=C3)C(=O)NC4=CC=
C(C=C4)S(=O)CC5=CN=CN5CCC)CC(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCOCCOC1=CC=C(C=C1)C2=CC/3=C(C=C2)N(CCC/C(=C3)/C(=O)NC4=
CC=C(C=C4)[S@@](=O)CC5=CN=CN5CCC)CC(C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 105, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "696.37092733"
}
},
count {
heavy-atom 50,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}