PC-Compounds ::= {
{
id {
id cid 60067971
},
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
},
element {
cl,
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,
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
},
charge {
{
aid 2,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
5,
6,
7,
8,
8,
9,
9,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
32,
34,
34,
34,
35,
35,
36,
36,
37,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42
},
aid2 {
33,
6,
10,
16,
7,
11,
17,
6,
8,
12,
13,
7,
9,
14,
15,
19,
20,
10,
25,
11,
26,
29,
30,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
27,
55,
56,
28,
57,
58,
21,
22,
34,
59,
31,
60,
32,
61,
23,
62,
63,
24,
64,
65,
31,
33,
32,
33,
35,
66,
36,
67,
39,
68,
69,
40,
70,
71,
37,
72,
38,
73,
74,
75,
76,
77,
78,
37,
79,
38,
80,
81,
82,
41,
83,
84,
42,
85,
86,
87,
88,
89,
90,
91,
92
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
double,
double,
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,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 21,
top 22,
bottom 34,
below 59,
parity any,
type tetrahedral
},
planar {
left 7,
ltop 3,
lbottom 5,
right 20,
rtop 61,
rbottom 32,
parity opposite,
type planar
},
planar {
left 19,
ltop 6,
lbottom 60,
right 31,
rtop 74,
rbottom 23,
parity opposite,
type planar
},
planar {
left 24,
ltop 22,
lbottom 33,
right 32,
rtop 20,
rbottom 75,
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
},
conformers {
{
x {
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{ 46783, 10, -4 },
{ 122506, 10, -4 },
{ 46783, 10, -4 },
{ 108568, 10, -4 },
{ 52619, 10, -4 },
{ 112619, 10, -4 },
{ 3732, 10, -3 },
{ 115938, 10, -4 },
{ 3732, 10, -3 },
{ 124598, 10, -4 },
{ 43709, 10, -4 },
{ 54883, 10, -4 },
{ 101863, 10, -4 },
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{ 49889, 10, -4 },
{ 129184, 10, -4 },
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{ 62619, 10, -4 },
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{ 82619, 10, -4 },
{ 97619, 10, -4 },
{ 77619, 10, -4 },
{ 92619, 10, -4 },
{ 2866, 10, -3 },
{ 115938, 10, -4 },
{ 43211, 10, -4 },
{ 13897, 10, -3 },
{ 2866, 10, -3 },
{ 133258, 10, -4 },
{ 67619, 10, -4 },
{ 97619, 10, -4 },
{ 82619, 10, -4 },
{ 97619, 10, -4 },
{ 2, 10, 0 },
{ 124598, 10, -4 },
{ 2, 10, 0 },
{ 133258, 10, -4 },
{ 46318, 10, -4 },
{ 145648, 10, -4 },
{ 39639, 10, -4 },
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{ 49609, 10, -4 },
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{ 102368, 10, -4 },
{ 2866, 10, -3 },
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{ 39385, 10, -4 },
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{ 2866, 10, -3 },
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{ 94519, 10, -4 },
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{ 35498, 10, -4 },
{ 44254, 10, -4 },
{ 156712, 10, -4 },
{ 1615, 10, -2 },
{ 154154, 10, -4 }
},
y {
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{ -1111, 10, -3 },
{ 15288, 10, -4 },
{ 4985, 10, -4 },
{ 23336, 10, -4 },
{ -3063, 10, -4 },
{ 14258, 10, -4 },
{ 1937, 10, -4 },
{ 30006, 10, -4 },
{ -8063, 10, -4 },
{ 25006, 10, -4 },
{ 145, 10, -2 },
{ 10848, 10, -4 },
{ 30755, 10, -4 },
{ 19252, 10, -4 },
{ -20615, 10, -4 },
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{ -20383, 10, -4 },
{ -3063, 10, -4 },
{ 5598, 10, -4 },
{ -20383, 10, -4 },
{ -11723, 10, -4 },
{ -11723, 10, -4 },
{ -3063, 10, -4 },
{ 6937, 10, -4 },
{ 40006, 10, -4 },
{ -28058, 10, -4 },
{ 9907, 10, -4 },
{ -13063, 10, -4 },
{ 30006, 10, -4 },
{ -11723, 10, -4 },
{ 5598, 10, -4 },
{ -3063, 10, -4 },
{ -29044, 10, -4 },
{ 1937, 10, -4 },
{ 45006, 10, -4 },
{ -8063, 10, -4 },
{ 40006, 10, -4 },
{ -37564, 10, -4 },
{ 2464, 10, -4 },
{ -45006, 10, -4 },
{ 4527, 10, -4 },
{ 16406, 10, -4 },
{ 204, 10, -2 },
{ 12595, 10, -4 },
{ 5826, 10, -4 },
{ 14484, 10, -4 },
{ 15871, 10, -4 },
{ 34912, 10, -4 },
{ 35356, 10, -4 },
{ 26599, 10, -4 },
{ 24912, 10, -4 },
{ 16721, 10, -4 },
{ 13593, 10, -4 },
{ -25494, 10, -4 },
{ -17695, 10, -4 },
{ 4569, 10, -4 },
{ 2093, 10, -4 },
{ -20383, 10, -4 },
{ 2307, 10, -4 },
{ 228, 10, -4 },
{ -22504, 10, -4 },
{ -26489, 10, -4 },
{ -15708, 10, -4 },
{ -7738, 10, -4 },
{ 13137, 10, -4 },
{ 43106, 10, -4 },
{ -23179, 10, -4 },
{ -30979, 10, -4 },
{ 13184, 10, -4 },
{ 1566, 10, -3 },
{ -19263, 10, -4 },
{ 26907, 10, -4 },
{ -17092, 10, -4 },
{ 10967, 10, -4 },
{ -32144, 10, -4 },
{ -34413, 10, -4 },
{ -25944, 10, -4 },
{ 5037, 10, -4 },
{ 51207, 10, -4 },
{ -11163, 10, -4 },
{ 43106, 10, -4 },
{ -42442, 10, -4 },
{ -34643, 10, -4 },
{ -812, 10, -4 },
{ -3288, 10, -4 },
{ -40866, 10, -4 },
{ -49621, 10, -4 },
{ -49147, 10, -4 },
{ -154, 10, -3 },
{ 5805, 10, -4 },
{ 10593, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
10,
11,
18,
25,
26,
29,
30,
35,
36
},
aid2 {
10,
25,
11,
26,
29,
30,
34,
35,
36,
37,
38,
37,
38
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 105, 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 "2021.05.07"
},
value ival 1
},
{
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 0
},
{
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 9
},
{
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 '00000371F07F00000400000000000000000000000001620000003060
80000000000058014000001C02000000000F0AC1180432C083000000A003246244008200002102
00088800386698082022C19191842008608000C8C8071080C00F80000000000200000000000000
040000000000000000'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-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethyl-ind
olin-2-ylidene)ethylidene]-2-chloro-5-methyl-cyclohexen-1-yl]vinyl]-3,3-dimeth
yl-indol-1-ium"
},
{
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 "(2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-2-i
ndol-1-iumyl)ethenyl]-2-chloro-5-methyl-1-cyclohex-2-enylidene]ethylidene]-3,3
-dimethylindole"
},
{
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 "(2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-b
utyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chloro-5-methylcyclohex-2-en-1-yl
idene]ethylidene]-3,3-dimethylindole"
},
{
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 "(2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindo
l-1-ium-2-yl)ethenyl]-2-chloro-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3
-dimethylindole"
},
{
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 "(2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-ind
ol-1-ium-2-yl)ethenyl]-2-chloranyl-5-methyl-cyclohex-2-en-1-ylidene]ethylidene
]-3,3-dimethyl-indole"
},
{
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-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethyl-ind
olin-2-ylidene)ethylidene]-2-chloro-5-methyl-cyclohexen-1-yl]vinyl]-3,3-dimeth
yl-indol-1-ium"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C39H50ClN2/c1-8-10-24-41-33-18-14-12-16-31(33)38(
4,5)35(41)22-20-29-26-28(3)27-30(37(29)40)21-23-36-39(6,7)32-17-13-15-19-34(32
)42(36)25-11-9-2/h12-23,28H,8-11,24-27H2,1-7H3/q+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UZCMKKPBQMSEGB-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 101, 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 "581.3662523"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C39H50ClN2+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "582.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCN1C2=CC=CC=C2C(C1=CC=C3CC(CC(=C3Cl)C=CC4=[N+](C5=CC=CC
=C5C4(C)C)CCCC)C)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCN\1C2=CC=CC=C2C(/C1=C\C=C\3/CC(CC(=C3Cl)/C=C/C4=[N+](C
5=CC=CC=C5C4(C)C)CCCC)C)(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 "2021.05.07"
},
value fval { 62, 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 "581.3662523"
}
},
count {
heavy-atom 42,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}