PC-Compounds ::= {
{
id {
id cid 60062861
},
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
},
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,
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,
1,
1,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
29,
29,
30,
30,
31
},
aid2 {
4,
6,
11,
18,
19,
26,
4,
5,
8,
9,
7,
32,
6,
10,
12,
14,
33,
34,
35,
36,
37,
38,
39,
40,
15,
41,
42,
43,
44,
16,
45,
17,
18,
20,
21,
22,
46,
16,
47,
48,
19,
23,
24,
25,
49,
50,
51,
52,
53,
54,
29,
55,
27,
56,
30,
57,
28,
58,
59,
60,
61,
28,
62,
63,
31,
64,
31,
65,
66
},
order {
single,
single,
single,
double,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 1,
top 3,
bottom 7,
below 32,
parity any,
type tetrahedral
},
planar {
left 14,
ltop 7,
lbottom 46,
right 22,
rtop 55,
rbottom 29,
parity opposite,
type planar
},
planar {
left 24,
ltop 18,
lbottom 57,
right 30,
rtop 65,
rbottom 31,
parity opposite,
type planar
},
planar {
left 29,
ltop 22,
lbottom 64,
right 31,
rtop 66,
rbottom 30,
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
},
conformers {
{
x {
{ 108568, 10, -4 },
{ 46783, 10, -4 },
{ 122506, 10, -4 },
{ 112619, 10, -4 },
{ 124598, 10, -4 },
{ 115938, 10, -4 },
{ 107619, 10, -4 },
{ 132284, 10, -4 },
{ 123534, 10, -4 },
{ 133258, 10, -4 },
{ 98783, 10, -4 },
{ 115938, 10, -4 },
{ 46783, 10, -4 },
{ 97619, 10, -4 },
{ 133258, 10, -4 },
{ 124598, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 54883, 10, -4 },
{ 43709, 10, -4 },
{ 92619, 10, -4 },
{ 2866, 10, -3 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 49889, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 82619, 10, -4 },
{ 67619, 10, -4 },
{ 77619, 10, -4 },
{ 106427, 10, -4 },
{ 113445, 10, -4 },
{ 106542, 10, -4 },
{ 133583, 10, -4 },
{ 138346, 10, -4 },
{ 130984, 10, -4 },
{ 129701, 10, -4 },
{ 124172, 10, -4 },
{ 117367, 10, -4 },
{ 138628, 10, -4 },
{ 97504, 10, -4 },
{ 92716, 10, -4 },
{ 100061, 10, -4 },
{ 110568, 10, -4 },
{ 94519, 10, -4 },
{ 138628, 10, -4 },
{ 124598, 10, -4 },
{ 58519, 10, -4 },
{ 59905, 10, -4 },
{ 51248, 10, -4 },
{ 49609, 10, -4 },
{ 41803, 10, -4 },
{ 37809, 10, -4 },
{ 95719, 10, -4 },
{ 2866, 10, -3 },
{ 65719, 10, -4 },
{ 2866, 10, -3 },
{ 43996, 10, -4 },
{ 51815, 10, -4 },
{ 55783, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 79519, 10, -4 },
{ 64519, 10, -4 },
{ 80719, 10, -4 }
},
y {
{ -19806, 10, -4 },
{ 15866, 10, -4 },
{ -11758, 10, -4 },
{ -10728, 10, -4 },
{ -21476, 10, -4 },
{ -26476, 10, -4 },
{ -2068, 10, -4 },
{ -9662, 10, -4 },
{ -1811, 10, -4 },
{ -26476, 10, -4 },
{ -21868, 10, -4 },
{ -36476, 10, -4 },
{ 31961, 10, -4 },
{ -2068, 10, -4 },
{ -36476, 10, -4 },
{ -41476, 10, -4 },
{ 28913, 10, -4 },
{ 23913, 10, -4 },
{ 18913, 10, -4 },
{ 37824, 10, -4 },
{ 41476, 10, -4 },
{ 6593, 10, -4 },
{ 33913, 10, -4 },
{ 23913, 10, -4 },
{ 13913, 10, -4 },
{ 6361, 10, -4 },
{ 28913, 10, -4 },
{ 18913, 10, -4 },
{ 6593, 10, -4 },
{ 15253, 10, -4 },
{ 15253, 10, -4 },
{ -1105, 10, -3 },
{ 53, 10, -4 },
{ 4038, 10, -4 },
{ -15724, 10, -4 },
{ -8363, 10, -4 },
{ -36, 10, -2 },
{ -2449, 10, -4 },
{ 4356, 10, -4 },
{ -1174, 10, -4 },
{ -23376, 10, -4 },
{ -15801, 10, -4 },
{ -23146, 10, -4 },
{ -27935, 10, -4 },
{ -39576, 10, -4 },
{ -7437, 10, -4 },
{ -39576, 10, -4 },
{ -47676, 10, -4 },
{ 32802, 10, -4 },
{ 4146, 10, -3 },
{ 42847, 10, -4 },
{ 43382, 10, -4 },
{ 47376, 10, -4 },
{ 39571, 10, -4 },
{ 11962, 10, -4 },
{ 40113, 10, -4 },
{ 29283, 10, -4 },
{ 7713, 10, -4 },
{ 4435, 10, -4 },
{ 467, 10, -4 },
{ 8287, 10, -4 },
{ 32013, 10, -4 },
{ 15813, 10, -4 },
{ 1223, 10, -4 },
{ 9884, 10, -4 },
{ 20622, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
5,
6,
10,
12,
15,
17,
17,
19,
23,
25,
27
},
aid2 {
7,
6,
10,
12,
15,
16,
16,
19,
23,
25,
27,
28,
28
}
}
}
}
}
},
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 { 766, 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 5
},
{
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
00000000000058014000001C00000000000E28C1180432C083000000A003246244008200002102
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-[(1E,3E,5E)-7-(1,3,3-trimethylindolin-2-
yl)hepta-1,3,5-trienyl]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 "1,3,3-trimethyl-2-[(1E,3E,5E)-7-(1,3,3-trimethyl-2H-indol-
2-yl)hepta-1,3,5-trienyl]indol-1-ium"
},
{
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 "1,3,3-trimethyl-2-[(1E,3E,5E)-7-(1,3,
3-trimethyl-2H-indol-2-yl)hepta-1,3,5-trienyl]indol-1-ium"
},
{
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 "1,3,3-trimethyl-2-[(1E,3E,5E)-7-(1,3,3-trimethyl-2H-indol-
2-yl)hepta-1,3,5-trienyl]indol-1-ium"
},
{
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 "1,3,3-trimethyl-2-[(1E,3E,5E)-7-(1,3,3-trimethyl-2H-indol-
2-yl)hepta-1,3,5-trienyl]indol-1-ium"
},
{
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-[(1E,3E,5E)-7-(1,3,3-trimethylindolin-2-
yl)hepta-1,3,5-trienyl]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/C29H35N2/c1-28(2)22-16-12-14-18-24(22)30(5)26(28)
20-10-8-7-9-11-21-27-29(3,4)23-17-13-15-19-25(23)31(27)6/h7-20,27H,21H2,1-6H3/
q+1/b8-7+,11-9+,20-10+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QUBCMVNKDFRZHF-SDTKOJGUSA-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 "411.280024125"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H35N2+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "411.6"
},
{
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(N(C2=CC=CC=C21)C)CC=CC=CC=CC3=[N+](C4=CC=CC=C4C3(C)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 "CC1(C(N(C2=CC=CC=C21)C)C/C=C/C=C/C=C/C3=[N+](C4=CC=CC=C4C3
(C)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 "411.280024125"
}
},
count {
heavy-atom 31,
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
}
}
}