PC-Compounds ::= {
{
id {
id cid 6912924
},
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
},
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,
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,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
5,
9,
17,
6,
10,
18,
5,
7,
11,
12,
6,
8,
13,
14,
15,
16,
9,
19,
10,
20,
22,
23,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
21,
42,
21,
43,
28,
44,
45,
29,
46,
47,
24,
48,
25,
49,
50,
26,
51,
27,
52,
26,
53,
27,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
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,
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
}
},
stereo {
planar {
left 6,
ltop 2,
lbottom 4,
right 16,
rtop 43,
rbottom 21,
parity opposite,
type planar
},
planar {
left 15,
ltop 5,
lbottom 42,
right 21,
rtop 16,
rbottom 50,
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
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 63568, 10, -4 },
{ 46783, 10, -4 },
{ 77506, 10, -4 },
{ 52619, 10, -4 },
{ 67619, 10, -4 },
{ 3732, 10, -3 },
{ 79598, 10, -4 },
{ 3732, 10, -3 },
{ 70938, 10, -4 },
{ 54883, 10, -4 },
{ 43709, 10, -4 },
{ 87284, 10, -4 },
{ 78534, 10, -4 },
{ 62619, 10, -4 },
{ 62619, 10, -4 },
{ 49889, 10, -4 },
{ 53783, 10, -4 },
{ 2866, 10, -3 },
{ 88258, 10, -4 },
{ 67619, 10, -4 },
{ 2866, 10, -3 },
{ 70938, 10, -4 },
{ 2, 10, 0 },
{ 88258, 10, -4 },
{ 2, 10, 0 },
{ 79598, 10, -4 },
{ 43211, 10, -4 },
{ 50676, 10, -4 },
{ 58519, 10, -4 },
{ 59905, 10, -4 },
{ 51248, 10, -4 },
{ 49609, 10, -4 },
{ 41803, 10, -4 },
{ 37809, 10, -4 },
{ 88583, 10, -4 },
{ 93346, 10, -4 },
{ 85984, 10, -4 },
{ 84701, 10, -4 },
{ 79172, 10, -4 },
{ 72367, 10, -4 },
{ 65719, 10, -4 },
{ 56419, 10, -4 },
{ 53715, 10, -4 },
{ 55359, 10, -4 },
{ 53577, 10, -4 },
{ 47644, 10, -4 },
{ 2866, 10, -3 },
{ 93628, 10, -4 },
{ 73819, 10, -4 },
{ 2866, 10, -3 },
{ 65568, 10, -4 },
{ 14631, 10, -4 },
{ 93628, 10, -4 },
{ 14631, 10, -4 },
{ 79598, 10, -4 },
{ 38596, 10, -4 },
{ 3907, 10, -3 },
{ 47826, 10, -4 },
{ 44783, 10, -4 },
{ 4875, 10, -3 },
{ 56569, 10, -4 }
},
y {
{ 11536, 10, -4 },
{ -15476, 10, -4 },
{ 2763, 10, -3 },
{ -7428, 10, -4 },
{ 19583, 10, -4 },
{ -6398, 10, -4 },
{ 24583, 10, -4 },
{ -17146, 10, -4 },
{ 14583, 10, -4 },
{ -22146, 10, -4 },
{ 33494, 10, -4 },
{ 37146, 10, -4 },
{ -5332, 10, -4 },
{ 2519, 10, -4 },
{ 19583, 10, -4 },
{ 2263, 10, -4 },
{ 2031, 10, -4 },
{ -17538, 10, -4 },
{ 29583, 10, -4 },
{ -22146, 10, -4 },
{ 10923, 10, -4 },
{ 9583, 10, -4 },
{ -32146, 10, -4 },
{ 24583, 10, -4 },
{ -32146, 10, -4 },
{ 14583, 10, -4 },
{ -37146, 10, -4 },
{ -5412, 10, -4 },
{ -27043, 10, -4 },
{ 28472, 10, -4 },
{ 3713, 10, -3 },
{ 38516, 10, -4 },
{ 39052, 10, -4 },
{ 43046, 10, -4 },
{ 35241, 10, -4 },
{ -11394, 10, -4 },
{ -4033, 10, -4 },
{ 73, 10, -3 },
{ 1881, 10, -4 },
{ 8686, 10, -4 },
{ 3156, 10, -4 },
{ 24952, 10, -4 },
{ 2263, 10, -4 },
{ -2848, 10, -4 },
{ 4951, 10, -4 },
{ -11341, 10, -4 },
{ -16664, 10, -4 },
{ 35783, 10, -4 },
{ -19046, 10, -4 },
{ 10923, 10, -4 },
{ 3383, 10, -4 },
{ -35246, 10, -4 },
{ 27683, 10, -4 },
{ -35246, 10, -4 },
{ 11483, 10, -4 },
{ -43346, 10, -4 },
{ -1272, 10, -4 },
{ -10027, 10, -4 },
{ -9553, 10, -4 },
{ -25117, 10, -4 },
{ -32936, 10, -4 },
{ -28969, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
10,
19,
20,
22,
23,
24,
25
},
aid2 {
9,
19,
10,
20,
22,
23,
24,
25,
26,
27,
26,
27
}
}
}
}
}
},
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 { 65, 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 4
},
{
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 '00000371F07B00000000000000000000000000000001620000003060
00000000000058014000001C00000000000E08C1180432C083000000A003246244008200002102
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-ethyl-2-[(Z,3E)-3-(1-ethyl-3,3-dimethyl-indolin-2-yliden
e)prop-1-enyl]-3,3-dimethyl-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-ethyl-2-[(Z)-3-(1-ethyl-3,3-dimethyl-2-indol-1-iumy
l)prop-2-enylidene]-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-ethyl-2-[(Z)-3-(1-ethyl-3,3-dimethyli
ndol-1-ium-2-yl)prop-2-enylidene]-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-ethyl-2-[(Z)-3-(1-ethyl-3,3-dimethylindol-1-ium-2-y
l)prop-2-enylidene]-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-ethyl-2-[(Z)-3-(1-ethyl-3,3-dimethyl-indol-1-ium-2-
yl)prop-2-enylidene]-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-ethyl-2-[(Z,3E)-3-(1-ethyl-3,3-dimethyl-indolin-2-yliden
e)prop-1-enyl]-3,3-dimethyl-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/C27H33N2/c1-7-28-22-16-11-9-14-20(22)26(3,4)24(28
)18-13-19-25-27(5,6)21-15-10-12-17-23(21)29(25)8-2/h9-19H,7-8H2,1-6H3/q+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PUIDNHIQNRMZGS-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 { 63, 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 "385.264374061"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H33N2+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "385.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1C2=CC=CC=C2C(C1=CC=CC3=[N+](C4=CC=CC=C4C3(C)C)CC)(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 "CCN\1C2=CC=CC=C2C(/C1=C\C=C/C3=[N+](C4=CC=CC=C4C3(C)C)CC)(
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 "385.264374061"
}
},
count {
heavy-atom 29,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}