PC-Compounds ::= {
{
id {
id cid 3033832
},
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
},
element {
cl,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
24,
24,
25,
25,
26,
27,
28,
28,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
40,
40,
41,
41,
42
},
aid2 {
31,
14,
20,
15,
65,
23,
68,
23,
29,
74,
30,
75,
29,
30,
11,
12,
13,
14,
43,
44,
16,
45,
46,
17,
47,
48,
49,
50,
18,
19,
23,
51,
52,
53,
54,
55,
56,
29,
57,
58,
30,
59,
60,
24,
25,
22,
26,
27,
28,
31,
26,
61,
27,
62,
63,
64,
33,
34,
32,
37,
38,
35,
66,
36,
67,
39,
69,
39,
70,
40,
71,
41,
72,
73,
42,
76,
42,
77,
78
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 22,
ltop 21,
lbottom 28,
right 31,
rtop 1,
rbottom 32,
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
},
conformers {
{
x {
{ 8807, 10, -3 },
{ 10539, 10, -3 },
{ 2769, 10, -3 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 5369, 10, -4 },
{ 269, 10, -3 },
{ 2269, 10, -3 },
{ 269, 10, -3 },
{ 8807, 10, -3 },
{ 9673, 10, -3 },
{ 8807, 10, -3 },
{ 79409, 10, -4 },
{ 9673, 10, -3 },
{ 2269, 10, -3 },
{ 79409, 10, -4 },
{ 70749, 10, -4 },
{ 1403, 10, -3 },
{ 1769, 10, -3 },
{ 10539, 10, -3 },
{ 10539, 10, -3 },
{ 10539, 10, -3 },
{ 3135, 10, -3 },
{ 11405, 10, -3 },
{ 9673, 10, -3 },
{ 11405, 10, -3 },
{ 9673, 10, -3 },
{ 11405, 10, -3 },
{ 1403, 10, -3 },
{ 769, 10, -3 },
{ 9673, 10, -3 },
{ 9673, 10, -3 },
{ 122711, 10, -4 },
{ 11405, 10, -3 },
{ 131371, 10, -4 },
{ 122711, 10, -4 },
{ 10539, 10, -3 },
{ 8807, 10, -3 },
{ 131371, 10, -4 },
{ 10539, 10, -3 },
{ 8807, 10, -3 },
{ 9673, 10, -3 },
{ 9885, 10, -3 },
{ 102836, 10, -4 },
{ 9019, 10, -3 },
{ 94175, 10, -4 },
{ 83395, 10, -4 },
{ 75424, 10, -4 },
{ 94609, 10, -4 },
{ 90624, 10, -4 },
{ 76309, 10, -4 },
{ 7404, 10, -3 },
{ 82509, 10, -4 },
{ 67649, 10, -4 },
{ 6538, 10, -3 },
{ 73849, 10, -4 },
{ 11909, 10, -4 },
{ 7924, 10, -4 },
{ 23516, 10, -4 },
{ 16613, 10, -4 },
{ 11942, 10, -3 },
{ 9136, 10, -3 },
{ 11942, 10, -3 },
{ 9136, 10, -3 },
{ 2459, 10, -3 },
{ 122711, 10, -4 },
{ 108681, 10, -4 },
{ 4538, 10, -3 },
{ 13674, 10, -3 },
{ 122711, 10, -4 },
{ 110759, 10, -4 },
{ 827, 10, -2 },
{ 13674, 10, -3 },
{ 0, 10, 0 },
{ 579, 10, -3 },
{ 110759, 10, -4 },
{ 827, 10, -2 },
{ 9673, 10, -3 }
},
y {
{ 80369, 10, -4 },
{ 40369, 10, -4 },
{ 5078, 10, -3 },
{ 5944, 10, -3 },
{ 7444, 10, -3 },
{ 3944, 10, -3 },
{ 7676, 10, -3 },
{ 3944, 10, -3 },
{ 5944, 10, -3 },
{ 20369, 10, -4 },
{ 25369, 10, -4 },
{ 10369, 10, -4 },
{ 25369, 10, -4 },
{ 35369, 10, -4 },
{ 5944, 10, -3 },
{ 5369, 10, -4 },
{ 20369, 10, -4 },
{ 5444, 10, -3 },
{ 681, 10, -2 },
{ 50369, 10, -4 },
{ 70369, 10, -4 },
{ 80369, 10, -4 },
{ 6444, 10, -3 },
{ 55369, 10, -4 },
{ 55369, 10, -4 },
{ 65369, 10, -4 },
{ 65369, 10, -4 },
{ 85369, 10, -4 },
{ 4444, 10, -3 },
{ 681, 10, -2 },
{ 85369, 10, -4 },
{ 95369, 10, -4 },
{ 80369, 10, -4 },
{ 95369, 10, -4 },
{ 85369, 10, -4 },
{ 100369, 10, -4 },
{ 100369, 10, -4 },
{ 100369, 10, -4 },
{ 95369, 10, -4 },
{ 110369, 10, -4 },
{ 110369, 10, -4 },
{ 115369, 10, -4 },
{ 19543, 10, -4 },
{ 26446, 10, -4 },
{ 4543, 10, -4 },
{ 11446, 10, -4 },
{ 30119, 10, -4 },
{ 30119, 10, -4 },
{ 41195, 10, -4 },
{ 34293, 10, -4 },
{ 10739, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 25739, 10, -4 },
{ 17269, 10, -4 },
{ 15, 10, -1 },
{ 60266, 10, -4 },
{ 53363, 10, -4 },
{ 7022, 10, -3 },
{ 74206, 10, -4 },
{ 52269, 10, -4 },
{ 52269, 10, -4 },
{ 68469, 10, -4 },
{ 68469, 10, -4 },
{ 4541, 10, -3 },
{ 74169, 10, -4 },
{ 98469, 10, -4 },
{ 6254, 10, -3 },
{ 82269, 10, -4 },
{ 106569, 10, -4 },
{ 97269, 10, -4 },
{ 97269, 10, -4 },
{ 98469, 10, -4 },
{ 4254, 10, -3 },
{ 8213, 10, -3 },
{ 113469, 10, -4 },
{ 113469, 10, -4 },
{ 121569, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
20,
20,
21,
21,
24,
25,
28,
28,
32,
32,
33,
34,
35,
36,
37,
38,
40,
41
},
aid2 {
24,
25,
26,
27,
26,
27,
33,
34,
37,
38,
35,
36,
39,
39,
40,
41,
42,
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 { 708, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 14
},
{
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 '00000371F07E3C000400000000000000000000000000000000003060
C0000000000000015000001E02000800000C46E19806320E83000600880220D208020208002020
000888014E0A880F263685311A837820A5E01199A807CBE6E00E20000000000000004000000000
000000000000000000'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 "2-[4-[(Z)-2-chloro-1,2-diphenyl-vinyl]phenoxy]-N,N-diethyl
-ethanamine;citric acid"
},
{
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 "2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethy
lethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid"
},
{
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 "2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-
N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid"
},
{
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 "2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethy
lethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid"
},
{
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 "2-[4-[(Z)-2-chloranyl-1,2-diphenyl-ethenyl]phenoxy]-N,N-di
ethyl-ethanamine;2-oxidanylpropane-1,2,3-tricarboxylic acid"
},
{
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 "2-[4-[(Z)-2-chloro-1,2-diphenyl-vinyl]phenoxy]ethyl-diethy
l-amine;citric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H28ClNO.C6H8O7/c1-3-28(4-2)19-20-29-24-17-15-2
2(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;7-3(8)1-6(13,5(11)12)
2-4(9)10/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PYTMYKVIJXPNBD-OQKDUQJOSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "597.2129448"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C32H36ClNO8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "598.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC)CCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Cl)C3=CC=CC=C3.C(C
(=O)O)C(CC(=O)O)(C(=O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CC)CCOC1=CC=C(C=C1)/C(=C(/C2=CC=CC=C2)\Cl)/C3=CC=CC=C3
.C(C(=O)O)C(CC(=O)O)(C(=O)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 "2021.10.14"
},
value fval { 145, 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 "597.2129448"
}
},
count {
heavy-atom 42,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}