PC-Compounds ::= {
{
id {
id cid 70128660
},
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,
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59,
60,
61,
62,
63,
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65,
66,
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70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87
},
element {
cl,
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
33,
33,
33,
34,
34,
34,
35,
37,
37,
38,
39,
39,
39,
40,
40,
40,
41,
42,
42,
43,
43,
45,
45,
46,
46,
47,
47,
48,
48
},
aid2 {
17,
18,
25,
35,
41,
38,
85,
36,
44,
86,
49,
87,
26,
39,
40,
10,
11,
13,
12,
14,
17,
50,
51,
15,
16,
19,
20,
21,
22,
23,
52,
24,
53,
54,
55,
23,
24,
29,
58,
30,
59,
27,
56,
28,
57,
60,
61,
26,
62,
63,
64,
65,
31,
66,
31,
67,
32,
68,
32,
69,
70,
71,
35,
36,
38,
36,
37,
41,
42,
45,
46,
43,
72,
73,
74,
75,
76,
77,
78,
44,
79,
44,
80,
47,
81,
48,
82,
49,
83,
49,
84
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 9,
ltop 11,
lbottom 13,
right 10,
rtop 14,
rbottom 12,
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
},
conformers {
{
x {
{ 28996, 10, -4 },
{ 46316, 10, -4 },
{ 35301, 10, -4 },
{ 17817, 10, -4 },
{ 35301, 10, -4 },
{ 0, 10, 0 },
{ 78602, 10, -4 },
{ 28996, 10, -4 },
{ 37656, 10, -4 },
{ 46316, 10, -4 },
{ 37656, 10, -4 },
{ 46316, 10, -4 },
{ 28996, 10, -4 },
{ 54976, 10, -4 },
{ 37656, 10, -4 },
{ 54976, 10, -4 },
{ 28996, 10, -4 },
{ 46316, 10, -4 },
{ 20335, 10, -4 },
{ 28996, 10, -4 },
{ 63637, 10, -4 },
{ 54976, 10, -4 },
{ 37656, 10, -4 },
{ 54976, 10, -4 },
{ 37656, 10, -4 },
{ 37656, 10, -4 },
{ 72297, 10, -4 },
{ 63637, 10, -4 },
{ 11675, 10, -4 },
{ 20335, 10, -4 },
{ 72297, 10, -4 },
{ 11675, 10, -4 },
{ 26641, 10, -4 },
{ 43961, 10, -4 },
{ 26641, 10, -4 },
{ 35301, 10, -4 },
{ 52622, 10, -4 },
{ 17702, 10, -4 },
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{ 20335, 10, -4 },
{ 43961, 10, -4 },
{ 17702, 10, -4 },
{ 8641, 10, -4 },
{ 8641, 10, -4 },
{ 52622, 10, -4 },
{ 61282, 10, -4 },
{ 61282, 10, -4 },
{ 69942, 10, -4 },
{ 69942, 10, -4 },
{ 43762, 10, -4 },
{ 39776, 10, -4 },
{ 32286, 10, -4 },
{ 60346, 10, -4 },
{ 2289, 10, -3 },
{ 26875, 10, -4 },
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{ 49607, 10, -4 },
{ 20335, 10, -4 },
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{ 35535, 10, -4 },
{ 3155, 10, -3 },
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{ 61282, 10, -4 },
{ 75312, 10, -4 },
{ 12484, 10, -4 },
{ 24, 10, -4 },
{ 83972, 10, -4 }
},
y {
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{ 362, 10, -2 },
{ 132825, 10, -4 },
{ 163171, 10, -4 },
{ 162825, 10, -4 },
{ 132583, 10, -4 },
{ 167825, 10, -4 },
{ 162, 10, -2 },
{ 812, 10, -2 },
{ 762, 10, -2 },
{ 912, 10, -2 },
{ 662, 10, -2 },
{ 762, 10, -2 },
{ 812, 10, -2 },
{ 612, 10, -2 },
{ 612, 10, -2 },
{ 962, 10, -2 },
{ 462, 10, -2 },
{ 812, 10, -2 },
{ 662, 10, -2 },
{ 762, 10, -2 },
{ 912, 10, -2 },
{ 512, 10, -2 },
{ 512, 10, -2 },
{ 312, 10, -2 },
{ 212, 10, -2 },
{ 812, 10, -2 },
{ 962, 10, -2 },
{ 762, 10, -2 },
{ 612, 10, -2 },
{ 912, 10, -2 },
{ 662, 10, -2 },
{ 147825, 10, -4 },
{ 147825, 10, -4 },
{ 137825, 10, -4 },
{ 152825, 10, -4 },
{ 152825, 10, -4 },
{ 153171, 10, -4 },
{ 62, 10, -2 },
{ 212, 10, -2 },
{ 137825, 10, -4 },
{ 132478, 10, -4 },
{ 148033, 10, -4 },
{ 137617, 10, -4 },
{ 162825, 10, -4 },
{ 147825, 10, -4 },
{ 167825, 10, -4 },
{ 152825, 10, -4 },
{ 162825, 10, -4 },
{ 90123, 10, -4 },
{ 97026, 10, -4 },
{ 643, 10, -2 },
{ 643, 10, -2 },
{ 97277, 10, -4 },
{ 90374, 10, -4 },
{ 7, 10, 0 },
{ 943, 10, -2 },
{ 874, 10, -2 },
{ 631, 10, -2 },
{ 481, 10, -2 },
{ 481, 10, -2 },
{ 37026, 10, -4 },
{ 30123, 10, -4 },
{ 15374, 10, -4 },
{ 22277, 10, -4 },
{ 781, 10, -2 },
{ 1024, 10, -2 },
{ 793, 10, -2 },
{ 55, 10, -1 },
{ 943, 10, -2 },
{ 631, 10, -2 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ 62, 10, -2 },
{ 26569, 10, -4 },
{ 243, 10, -2 },
{ 15831, 10, -4 },
{ 134725, 10, -4 },
{ 126279, 10, -4 },
{ 151154, 10, -4 },
{ 165925, 10, -4 },
{ 141625, 10, -4 },
{ 174025, 10, -4 },
{ 149725, 10, -4 },
{ 166333, 10, -4 },
{ 126383, 10, -4 },
{ 164725, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
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 {
3,
3,
12,
12,
13,
13,
14,
14,
15,
16,
18,
18,
19,
20,
21,
22,
27,
28,
29,
30,
33,
33,
33,
34,
34,
35,
37,
37,
38,
42,
43,
45,
46,
47,
48
},
aid2 {
35,
41,
15,
16,
19,
20,
21,
22,
23,
24,
23,
24,
29,
30,
27,
28,
31,
31,
32,
32,
35,
36,
38,
36,
41,
42,
45,
46,
43,
44,
44,
47,
48,
49,
49
}
}
}
}
}
},
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 { 893, 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 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 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 10
},
{
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 '00000371F07E38000400000000000000000000000000000000003060
C1830000000000815400001E02000800000C07E198463206830006008802A05200000208002420
000888010E0AC80E273687351A837960A5E01518B98788ECFCCE20000008000800004000001000
100000000000000000'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 "2-[4-[(Z)-4-chloro-1,2-diphenyl-but-1-enyl]phenoxy]-N,N-di
methyl-ethanamine;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one"
},
{
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 "2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dim
ethylethanamine;5,7-dihydroxy-3-(4-hydroxyphenyl)-1-benzopyran-4-one"
},
{
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 "2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-
N,N-dimethylethanamine;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-
4-one"
},
{
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 "2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dim
ethylethanamine;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one"
},
{
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 "2-[4-[(Z)-4-chloranyl-1,2-diphenyl-but-1-enyl]phenoxy]-N,N
-dimethyl-ethanamine;3-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one"
},
{
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 "2-[4-[(Z)-4-chloro-1,2-diphenyl-but-1-enyl]phenoxy]ethyl-d
imethyl-amine;5,7-dihydroxy-3-(4-hydroxyphenyl)chromone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H28ClNO.C15H10O5/c1-28(2)19-20-29-24-15-13-23(
14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21;16-9-3-1-8(2-4-9)11
-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h3-16H,17-20H2,1-2H3;1-7,16-18H/b26-25
-;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FYVRFJARYSACEC-OQKDUQJOSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "675.2387656"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C41H38ClNO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "676.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)CCOC1=CC=C(C=C1)C(=C(CCCl)C2=CC=CC=C2)C3=CC=CC=C3.C1=
CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)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 "CN(C)CCOC1=CC=C(C=C1)/C(=C(/CCCl)\C2=CC=CC=C2)/C3=CC=CC=C3
.C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)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 "2021.05.07"
},
value fval { 995, 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 "675.2387656"
}
},
count {
heavy-atom 49,
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
}
}
}