PC-Compounds ::= {
{
id {
id cid 60062324
},
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
},
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,
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 3,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
4,
5,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
20,
20,
20,
21,
21,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
35,
35,
36,
36,
37,
38,
38,
38,
39,
39,
39
},
aid2 {
19,
5,
9,
21,
12,
18,
27,
5,
8,
15,
16,
13,
12,
14,
23,
24,
10,
11,
19,
40,
9,
25,
28,
13,
41,
42,
17,
43,
44,
26,
45,
18,
31,
46,
47,
48,
49,
50,
51,
20,
52,
53,
32,
22,
22,
54,
55,
30,
56,
57,
29,
58,
59,
60,
61,
62,
63,
33,
64,
29,
65,
35,
66,
67,
34,
68,
69,
38,
70,
71,
36,
72,
37,
73,
34,
74,
77,
39,
75,
76,
37,
78,
79,
80,
81,
82,
83,
84,
85
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 10,
top 11,
bottom 19,
below 40,
parity any,
type tetrahedral
},
planar {
left 5,
ltop 2,
lbottom 4,
right 13,
rtop 45,
rbottom 10,
parity opposite,
type planar
},
planar {
left 26,
ltop 12,
lbottom 65,
right 29,
rtop 22,
rbottom 69,
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
},
conformers {
{
x {
{ 84939, 10, -4 },
{ 9463, 10, -3 },
{ 46783, 10, -4 },
{ 102677, 10, -4 },
{ 936, 10, -2 },
{ 46783, 10, -4 },
{ 76279, 10, -4 },
{ 109348, 10, -4 },
{ 104348, 10, -4 },
{ 84939, 10, -4 },
{ 67619, 10, -4 },
{ 52619, 10, -4 },
{ 84939, 10, -4 },
{ 3732, 10, -3 },
{ 110097, 10, -4 },
{ 98594, 10, -4 },
{ 58958, 10, -4 },
{ 3732, 10, -3 },
{ 76279, 10, -4 },
{ 58958, 10, -4 },
{ 87187, 10, -4 },
{ 67619, 10, -4 },
{ 43709, 10, -4 },
{ 50866, 10, -4 },
{ 119348, 10, -4 },
{ 62619, 10, -4 },
{ 49889, 10, -4 },
{ 109348, 10, -4 },
{ 67619, 10, -4 },
{ 89249, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 124348, 10, -4 },
{ 119348, 10, -4 },
{ 43211, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 81806, 10, -4 },
{ 33426, 10, -4 },
{ 76279, 10, -4 },
{ 8706, 10, -3 },
{ 91045, 10, -4 },
{ 71604, 10, -4 },
{ 63633, 10, -4 },
{ 7957, 10, -3 },
{ 105941, 10, -4 },
{ 114698, 10, -4 },
{ 114254, 10, -4 },
{ 92935, 10, -4 },
{ 96063, 10, -4 },
{ 104254, 10, -4 },
{ 56838, 10, -4 },
{ 52853, 10, -4 },
{ 52853, 10, -4 },
{ 56838, 10, -4 },
{ 81434, 10, -4 },
{ 83911, 10, -4 },
{ 49609, 10, -4 },
{ 41803, 10, -4 },
{ 37809, 10, -4 },
{ 56526, 10, -4 },
{ 53397, 10, -4 },
{ 45206, 10, -4 },
{ 122448, 10, -4 },
{ 65719, 10, -4 },
{ 53715, 10, -4 },
{ 55359, 10, -4 },
{ 106248, 10, -4 },
{ 73819, 10, -4 },
{ 95002, 10, -4 },
{ 92526, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 130548, 10, -4 },
{ 40898, 10, -4 },
{ 48474, 10, -4 },
{ 122448, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 85947, 10, -4 },
{ 77192, 10, -4 },
{ 77666, 10, -4 },
{ 34704, 10, -4 },
{ 27359, 10, -4 },
{ 32147, 10, -4 }
},
y {
{ -12187, 10, -4 },
{ 327, 10, -2 },
{ -38894, 10, -4 },
{ 18762, 10, -4 },
{ 22813, 10, -4 },
{ -228, 10, -2 },
{ 2813, 10, -4 },
{ 26132, 10, -4 },
{ 34793, 10, -4 },
{ 7813, 10, -4 },
{ 7813, 10, -4 },
{ -30847, 10, -4 },
{ 17813, 10, -4 },
{ -25847, 10, -4 },
{ 12058, 10, -4 },
{ 9634, 10, -4 },
{ 2813, 10, -4 },
{ -35847, 10, -4 },
{ -7187, 10, -4 },
{ -7187, 10, -4 },
{ 39379, 10, -4 },
{ -12187, 10, -4 },
{ -13284, 10, -4 },
{ -13671, 10, -4 },
{ 26132, 10, -4 },
{ -30847, 10, -4 },
{ -484, 10, -2 },
{ 43453, 10, -4 },
{ -22187, 10, -4 },
{ 49164, 10, -4 },
{ -20847, 10, -4 },
{ -40847, 10, -4 },
{ 34793, 10, -4 },
{ 43453, 10, -4 },
{ -55842, 10, -4 },
{ -25847, 10, -4 },
{ -35847, 10, -4 },
{ 55842, 10, -4 },
{ -5378, 10, -3 },
{ 9013, 10, -4 },
{ 1987, 10, -4 },
{ 889, 10, -3 },
{ 12563, 10, -4 },
{ 12563, 10, -4 },
{ 20913, 10, -4 },
{ 7458, 10, -4 },
{ 7901, 10, -4 },
{ 16658, 10, -4 },
{ 12165, 10, -4 },
{ 3974, 10, -4 },
{ 7102, 10, -4 },
{ 8639, 10, -4 },
{ 1737, 10, -4 },
{ -611, 10, -3 },
{ -13013, 10, -4 },
{ 41692, 10, -4 },
{ 34115, 10, -4 },
{ -11378, 10, -4 },
{ -7384, 10, -4 },
{ -15189, 10, -4 },
{ -16203, 10, -4 },
{ -8012, 10, -4 },
{ -1114, 10, -3 },
{ 20763, 10, -4 },
{ -36216, 10, -4 },
{ -53278, 10, -4 },
{ -45479, 10, -4 },
{ 48822, 10, -4 },
{ -22187, 10, -4 },
{ 46851, 10, -4 },
{ 54428, 10, -4 },
{ -14647, 10, -4 },
{ -47047, 10, -4 },
{ 34793, 10, -4 },
{ -61595, 10, -4 },
{ -59119, 10, -4 },
{ 48822, 10, -4 },
{ -22747, 10, -4 },
{ -38947, 10, -4 },
{ 60457, 10, -4 },
{ 59983, 10, -4 },
{ 51228, 10, -4 },
{ -47714, 10, -4 },
{ -52502, 10, -4 },
{ -59847, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
8,
9,
14,
14,
18,
25,
28,
31,
32,
33,
36
},
aid2 {
10,
9,
25,
28,
18,
31,
32,
33,
34,
36,
37,
34,
37
}
}
}
}
}
},
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 { 101, 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 8
},
{
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 "2-[(Z)-2-[2-chloro-3-[(2E)-2-(3,3-dimethyl-1-propyl-indoli
n-2-ylidene)ethyl]cyclohexen-1-yl]vinyl]-3,3-dimethyl-1-propyl-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)-2-[2-[2-chloro-3-[(Z)-2-(3,3-dimethyl-1-propyl-2-indo
l-1-iumyl)ethenyl]-1-cyclohex-2-enyl]ethylidene]-3,3-dimethyl-1-propylindole"
},
{
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)-2-[2-[2-chloro-3-[(Z)-2-(3,3-dimethyl-1
-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-yl]ethylidene]-3,3-dimethyl-1-
propylindole"
},
{
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)-2-[2-[2-chloro-3-[(Z)-2-(3,3-dimethyl-1-propylindol-1
-ium-2-yl)ethenyl]cyclohex-2-en-1-yl]ethylidene]-3,3-dimethyl-1-propylindole"
},
{
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)-2-[2-[2-chloranyl-3-[(Z)-2-(3,3-dimethyl-1-propyl-ind
ol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-yl]ethylidene]-3,3-dimethyl-1-propyl-ind
ole"
},
{
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-[(Z)-2-[2-chloro-3-[(2E)-2-(3,3-dimethyl-1-propyl-indoli
n-2-ylidene)ethyl]cyclohexen-1-yl]vinyl]-3,3-dimethyl-1-propyl-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/C36H46ClN2/c1-7-24-38-30-18-11-9-16-28(30)35(3,4)
32(38)22-20-26-14-13-15-27(34(26)37)21-23-33-36(5,6)29-17-10-12-19-31(29)39(33
)25-8-2/h9-12,16-20,22-23,27H,7-8,13-15,21,24-25H2,1-6H3/q+1/b22-20-,33-23+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MMCVURVUPLEGGP-ITERAFBVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 94, 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 "541.3349522"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C36H46ClN2+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "542.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCN1C2=CC=CC=C2C(C1=CCC3CCCC(=C3Cl)C=CC4=[N+](C5=CC=CC=C5
C4(C)C)CCC)(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 "CCCN\1C2=CC=CC=C2C(/C1=C\CC3CCCC(=C3Cl)/C=C\C4=[N+](C5=CC=
CC=C5C4(C)C)CCC)(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 "541.3349522"
}
},
count {
heavy-atom 39,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}