PC-Compounds ::= {
{
id {
id cid 70638469
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
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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
},
element {
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
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24,
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25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
32,
33,
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,
46,
47,
47,
47,
48,
48
},
aid2 {
27,
33,
31,
34,
49,
98,
50,
99,
49,
50,
10,
13,
14,
10,
17,
18,
15,
16,
67,
11,
12,
19,
51,
52,
20,
53,
54,
15,
55,
56,
16,
57,
58,
59,
60,
61,
62,
21,
63,
64,
22,
65,
66,
23,
24,
25,
26,
68,
69,
70,
71,
72,
73,
27,
74,
28,
75,
29,
76,
30,
77,
31,
31,
78,
32,
79,
32,
80,
81,
35,
82,
83,
36,
84,
85,
37,
38,
39,
40,
41,
86,
42,
87,
43,
88,
44,
89,
45,
90,
45,
91,
46,
92,
46,
93,
94,
95,
48,
49,
96,
50,
97
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 7,
top 8,
bottom 11,
below 12,
parity any,
type tetrahedral
},
planar {
left 47,
ltop 49,
lbottom 96,
right 48,
rtop 97,
rbottom 50,
parity opposite,
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
},
conformers {
{
x {
{ 4001, 10, -3 },
{ 57331, 10, -4 },
{ 72418, 10, -4 },
{ 29117, 10, -4 },
{ 63758, 10, -4 },
{ 37777, 10, -4 },
{ 74651, 10, -4 },
{ 60991, 10, -4 },
{ 91972, 10, -4 },
{ 65991, 10, -4 },
{ 57331, 10, -4 },
{ 70991, 10, -4 },
{ 83312, 10, -4 },
{ 74651, 10, -4 },
{ 91972, 10, -4 },
{ 83312, 10, -4 },
{ 50991, 10, -4 },
{ 65991, 10, -4 },
{ 57331, 10, -4 },
{ 78652, 10, -4 },
{ 45991, 10, -4 },
{ 60991, 10, -4 },
{ 48671, 10, -4 },
{ 65991, 10, -4 },
{ 88048, 10, -4 },
{ 76915, 10, -4 },
{ 48671, 10, -4 },
{ 65991, 10, -4 },
{ 95709, 10, -4 },
{ 84576, 10, -4 },
{ 57331, 10, -4 },
{ 93972, 10, -4 },
{ 3135, 10, -3 },
{ 65991, 10, -4 },
{ 2269, 10, -3 },
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{ 1403, 10, -3 },
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{ 0, 10, 0 },
{ 65991, 10, -4 },
{ 55098, 10, -4 },
{ 46437, 10, -4 },
{ 77788, 10, -4 },
{ 23748, 10, -4 }
},
y {
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{ 412, 10, -2 },
{ 14755, 10, -3 },
{ 15255, 10, -3 },
{ 16255, 10, -3 },
{ 13755, 10, -3 },
{ 912, 10, -2 },
{ 9486, 10, -3 },
{ 1012, 10, -2 },
{ 862, 10, -2 },
{ 812, 10, -2 },
{ 7754, 10, -3 },
{ 862, 10, -2 },
{ 1012, 10, -2 },
{ 912, 10, -2 },
{ 1062, 10, -2 },
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{ 112181, 10, -4 },
{ 662, 10, -2 },
{ 662, 10, -2 },
{ 74532, 10, -4 },
{ 61264, 10, -4 },
{ 562, 10, -2 },
{ 562, 10, -2 },
{ 68104, 10, -4 },
{ 54836, 10, -4 },
{ 512, 10, -2 },
{ 58256, 10, -4 },
{ 562, 10, -2 },
{ 362, 10, -2 },
{ 512, 10, -2 },
{ 262, 10, -2 },
{ 562, 10, -2 },
{ 412, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 512, 10, -2 },
{ 362, 10, -2 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 412, 10, -2 },
{ 62, 10, -2 },
{ 14755, 10, -3 },
{ 15255, 10, -3 },
{ 15255, 10, -3 },
{ 14755, 10, -3 },
{ 87026, 10, -4 },
{ 80123, 10, -4 },
{ 7682, 10, -3 },
{ 81525, 10, -4 },
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{ 8145, 10, -3 },
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{ 100123, 10, -4 },
{ 85374, 10, -4 },
{ 92277, 10, -4 },
{ 110949, 10, -4 },
{ 110949, 10, -4 },
{ 9274, 10, -3 },
{ 88754, 10, -4 },
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{ 107506, 10, -4 },
{ 1043, 10, -2 },
{ 106621, 10, -4 },
{ 10889, 10, -3 },
{ 100421, 10, -4 },
{ 115281, 10, -4 },
{ 11755, 10, -3 },
{ 109081, 10, -4 },
{ 693, 10, -2 },
{ 693, 10, -2 },
{ 80638, 10, -4 },
{ 59143, 10, -4 },
{ 531, 10, -2 },
{ 70225, 10, -4 },
{ 4873, 10, -3 },
{ 54271, 10, -4 },
{ 6095, 10, -3 },
{ 6095, 10, -3 },
{ 35123, 10, -4 },
{ 42026, 10, -4 },
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{ 243, 10, -2 },
{ 243, 10, -2 },
{ 543, 10, -2 },
{ 3, 10, 0 },
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{ 81, 10, -2 },
{ 381, 10, -2 },
{ 0, 10, 0 },
{ 14135, 10, -3 },
{ 15875, 10, -3 },
{ 15065, 10, -3 },
{ 14945, 10, -3 }
},
style {
annotation {
wavy,
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 {
10,
19,
19,
20,
20,
23,
24,
25,
26,
27,
28,
29,
30,
35,
35,
36,
36,
37,
38,
39,
40,
41,
42,
43,
44
},
aid2 {
12,
23,
24,
25,
26,
27,
28,
29,
30,
31,
31,
32,
32,
37,
38,
39,
40,
41,
42,
43,
44,
45,
45,
46,
46
}
}
}
}
}
},
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 { 842, 10, 0 }
},
{
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 9
},
{
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 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 '00000371F07F38000000000000000000000000000000000000003C60
C1820000000000015400001E00100800000C0CE19806330E83C00600880220D208000208002020
000888800E88C88D662284B11B963822ACD0138AB98790D0F30E20000100000040004000020000
008000000000000000'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 "1-(3,4-dibenzyloxyphenyl)-N,N-diethyl-3-phenyl-2-piperazin
-1-yl-propan-2-amine;fumaric acid"
},
{
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 "1-[3,4-bis(phenylmethoxy)phenyl]-N,N-diethyl-3-phenyl-2-(1
-piperazinyl)-2-propanamine;(E)-2-butenedioic acid"
},
{
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 "1-[3,4-bis(phenylmethoxy)phenyl]-N,N-diethyl
-3-phenyl-2-piperazin-1-ylpropan-2-amine;(E)-but-2-enedioic acid"
},
{
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 "1-[3,4-bis(phenylmethoxy)phenyl]-N,N-diethyl-3-phenyl-2-pi
perazin-1-ylpropan-2-amine;(E)-but-2-enedioic acid"
},
{
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 "1-[3,4-bis(phenylmethoxy)phenyl]-N,N-diethyl-3-phenyl-2-pi
perazin-1-yl-propan-2-amine;(E)-but-2-enedioic acid"
},
{
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 "[1-benzyl-2-(3,4-dibenzoxyphenyl)-1-piperazino-ethyl]-diet
hyl-amine;fumaric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C37H45N3O2.C4H4O4/c1-3-39(4-2)37(40-24-22-38-23-2
5-40,27-31-14-8-5-9-15-31)28-34-20-21-35(41-29-32-16-10-6-11-17-32)36(26-34)42
-30-33-18-12-7-13-19-33;5-3(6)1-2-4(7)8/h5-21,26,38H,3-4,22-25,27-30H2,1-2H3;1
-2H,(H,5,6)(H,7,8)/b;2-1+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QFDUZZNMAXTJRZ-WLHGVMLRSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "679.36213629"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C41H49N3O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "679.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CC)C(CC1=CC=CC=C1)(CC2=CC(=C(C=C2)OCC3=CC=CC=C3)OCC4=C
C=CC=C4)N5CCNCC5.C(=CC(=O)O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CC)C(CC1=CC=CC=C1)(CC2=CC(=C(C=C2)OCC3=CC=CC=C3)OCC4=C
C=CC=C4)N5CCNCC5.C(=C/C(=O)O)\C(=O)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 { 112, 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 "679.36213629"
}
},
count {
heavy-atom 50,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}