PC-Compounds ::= {
{
id {
id cid 60103376
},
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
},
element {
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,
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 1,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
6,
7,
7,
8,
8,
9,
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,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
34,
35,
35,
35
},
aid2 {
5,
9,
28,
6,
10,
30,
5,
7,
11,
12,
6,
8,
13,
14,
15,
16,
9,
22,
10,
23,
27,
29,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
25,
48,
26,
49,
19,
24,
25,
20,
24,
26,
21,
50,
51,
21,
52,
53,
54,
55,
31,
56,
32,
57,
35,
58,
59,
33,
60,
61,
62,
63,
34,
64,
65,
66,
67,
33,
68,
34,
69,
70,
71,
72,
73,
74
},
order {
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,
double,
single,
single,
single,
single,
double,
single,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 6,
ltop 2,
lbottom 4,
right 16,
rtop 49,
rbottom 26,
parity opposite,
type planar
},
planar {
left 15,
ltop 5,
lbottom 48,
right 25,
rtop 58,
rbottom 17,
parity opposite,
type planar
},
planar {
left 18,
ltop 20,
lbottom 24,
right 26,
rtop 16,
rbottom 59,
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
},
conformers {
{
x {
{ 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 },
{ 54883, 10, -4 },
{ 43709, 10, -4 },
{ 101863, 10, -4 },
{ 99439, 10, -4 },
{ 62619, 10, -4 },
{ 107619, 10, -4 },
{ 77619, 10, -4 },
{ 92619, 10, -4 },
{ 82619, 10, -4 },
{ 97619, 10, -4 },
{ 92619, 10, -4 },
{ 2866, 10, -3 },
{ 115938, 10, -4 },
{ 82619, 10, -4 },
{ 67619, 10, -4 },
{ 97619, 10, -4 },
{ 2866, 10, -3 },
{ 49889, 10, -4 },
{ 133258, 10, -4 },
{ 129184, 10, -4 },
{ 2, 10, 0 },
{ 124598, 10, -4 },
{ 2, 10, 0 },
{ 133258, 10, -4 },
{ 77619, 10, -4 },
{ 58519, 10, -4 },
{ 59905, 10, -4 },
{ 51248, 10, -4 },
{ 49609, 10, -4 },
{ 41803, 10, -4 },
{ 37809, 10, -4 },
{ 106464, 10, -4 },
{ 97707, 10, -4 },
{ 97263, 10, -4 },
{ 96908, 10, -4 },
{ 9378, 10, -3 },
{ 101971, 10, -4 },
{ 65719, 10, -4 },
{ 110719, 10, -4 },
{ 76793, 10, -4 },
{ 83695, 10, -4 },
{ 102368, 10, -4 },
{ 102368, 10, -4 },
{ 91542, 10, -4 },
{ 98445, 10, -4 },
{ 2866, 10, -3 },
{ 110568, 10, -4 },
{ 64519, 10, -4 },
{ 94519, 10, -4 },
{ 2866, 10, -3 },
{ 43996, 10, -4 },
{ 51815, 10, -4 },
{ 55783, 10, -4 },
{ 138628, 10, -4 },
{ 12457, 10, -3 },
{ 133325, 10, -4 },
{ 133799, 10, -4 },
{ 14631, 10, -4 },
{ 124598, 10, -4 },
{ 14631, 10, -4 },
{ 138628, 10, -4 },
{ 82988, 10, -4 },
{ 74519, 10, -4 },
{ 72249, 10, -4 }
},
y {
{ -23306, 10, -4 },
{ 3093, 10, -4 },
{ -7211, 10, -4 },
{ 1114, 10, -3 },
{ -15258, 10, -4 },
{ 2062, 10, -4 },
{ -10258, 10, -4 },
{ 17811, 10, -4 },
{ -20258, 10, -4 },
{ 12811, 10, -4 },
{ -1347, 10, -4 },
{ 2305, 10, -4 },
{ 1856, 10, -3 },
{ 7057, 10, -4 },
{ -15258, 10, -4 },
{ -6598, 10, -4 },
{ -23919, 10, -4 },
{ -15258, 10, -4 },
{ -32579, 10, -4 },
{ -23919, 10, -4 },
{ -32579, 10, -4 },
{ -5258, 10, -4 },
{ 27811, 10, -4 },
{ -15258, 10, -4 },
{ -23919, 10, -4 },
{ -6598, 10, -4 },
{ -25258, 10, -4 },
{ -32811, 10, -4 },
{ 17811, 10, -4 },
{ -435, 10, -3 },
{ -10258, 10, -4 },
{ 32811, 10, -4 },
{ -20258, 10, -4 },
{ 27811, 10, -4 },
{ -6598, 10, -4 },
{ -6369, 10, -4 },
{ 2288, 10, -4 },
{ 3675, 10, -4 },
{ 4211, 10, -4 },
{ 8205, 10, -4 },
{ 399, 10, -4 },
{ 22716, 10, -4 },
{ 2316, 10, -3 },
{ 14403, 10, -4 },
{ 12716, 10, -4 },
{ 4525, 10, -4 },
{ 1397, 10, -4 },
{ -9889, 10, -4 },
{ -11967, 10, -4 },
{ -34699, 10, -4 },
{ -38685, 10, -4 },
{ -27904, 10, -4 },
{ -19933, 10, -4 },
{ -38685, 10, -4 },
{ -34699, 10, -4 },
{ 942, 10, -4 },
{ 30911, 10, -4 },
{ -29288, 10, -4 },
{ -1229, 10, -4 },
{ -31458, 10, -4 },
{ -34737, 10, -4 },
{ -38704, 10, -4 },
{ -30885, 10, -4 },
{ 14711, 10, -4 },
{ -8491, 10, -4 },
{ -8965, 10, -4 },
{ -21, 10, -3 },
{ -7158, 10, -4 },
{ 39011, 10, -4 },
{ -23358, 10, -4 },
{ 30911, 10, -4 },
{ -3498, 10, -4 },
{ -1229, 10, -4 },
{ -9698, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
10,
22,
23,
27,
29,
31,
32
},
aid2 {
9,
22,
10,
23,
27,
29,
31,
32,
33,
34,
33,
34
}
}
}
}
}
},
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 { 924, 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 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 3
},
{
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 '00000371F07F00000000000000000000000000000001620000003060
80000000000058014000001C00000000000E0881180432C083000000A003246244008200002102
00088800386498082022C09191842008608000C8C8071080C00F80000000000200000000000000
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 "1,3,3-trimethyl-2-[(E)-2-[(3E)-2-methyl-3-[(2E)-2-(1,3,3-t
rimethylindolin-2-ylidene)ethylidene]cyclohexen-1-yl]vinyl]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)-1,3,3-trimethyl-2-[(2E)-2-[2-methyl-3-[(E)-2-(1,3,3-t
rimethyl-2-indol-1-iumyl)ethenyl]-1-cyclohex-2-enylidene]ethylidene]indole"
},
{
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)-1,3,3-trimethyl-2-[(2E)-2-[2-methyl-3-[
(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]
ethylidene]indole"
},
{
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)-1,3,3-trimethyl-2-[(2E)-2-[2-methyl-3-[(E)-2-(1,3,3-t
rimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole"
},
{
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)-1,3,3-trimethyl-2-[(2E)-2-[2-methyl-3-[(E)-2-(1,3,3-t
rimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]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 "1,3,3-trimethyl-2-[(E)-2-[(3E)-2-methyl-3-[(2E)-2-(1,3,3-t
rimethylindolin-2-ylidene)ethylidene]cyclohexen-1-yl]vinyl]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/C33H39N2/c1-23-24(19-21-30-32(2,3)26-15-8-10-17-2
8(26)34(30)6)13-12-14-25(23)20-22-31-33(4,5)27-16-9-11-18-29(27)35(31)7/h8-11,
15-22H,12-14H2,1-7H3/q+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HEIKEXXVPFOAKU-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 { 7, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "463.311324253"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H39N2+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "463.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(CCCC1=CC=C2C(C3=CC=CC=C3N2C)(C)C)C=CC4=[N+](C5=CC=CC
=C5C4(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 "CC\1=C(CCC/C1=C\C=C\2/C(C3=CC=CC=C3N2C)(C)C)/C=C/C4=[N+](C
5=CC=CC=C5C4(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 "463.311324253"
}
},
count {
heavy-atom 35,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}