PC-Compounds ::= {
{
id {
id cid 50921686
},
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
},
element {
in,
cl,
cl,
cl,
n,
n,
n,
n,
n,
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
},
charge {
{
aid 9,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
5,
5,
5,
6,
6,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
23,
24,
24,
25
},
aid2 {
2,
3,
4,
10,
16,
36,
7,
11,
18,
16,
20,
18,
23,
11,
12,
26,
13,
27,
14,
28,
29,
15,
30,
31,
15,
32,
33,
34,
35,
17,
19,
37,
22,
21,
38,
21,
39,
40,
24,
41,
25,
42,
43,
25,
44,
45
},
order {
single,
single,
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,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 5,
top 11,
bottom 12,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 10,
bottom 13,
below 27,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 4434, 10, -3 },
{ 53001, 10, -4 },
{ 3568, 10, -3 },
{ 4434, 10, -3 },
{ 57331, 10, -4 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 65991, 10, -4 },
{ 2269, 10, -3 },
{ 57331, 10, -4 },
{ 48671, 10, -4 },
{ 65991, 10, -4 },
{ 48671, 10, -4 },
{ 65991, 10, -4 },
{ 57331, 10, -4 },
{ 65991, 10, -4 },
{ 74651, 10, -4 },
{ 2269, 10, -3 },
{ 83312, 10, -4 },
{ 74651, 10, -4 },
{ 83312, 10, -4 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 627, 10, -2 },
{ 43301, 10, -4 },
{ 72097, 10, -4 },
{ 68112, 10, -4 },
{ 42565, 10, -4 },
{ 4655, 10, -3 },
{ 68112, 10, -4 },
{ 72097, 10, -4 },
{ 53346, 10, -4 },
{ 61316, 10, -4 },
{ 51962, 10, -4 },
{ 74651, 10, -4 },
{ 88681, 10, -4 },
{ 74651, 10, -4 },
{ 88681, 10, -4 },
{ 1403, 10, -3 },
{ 18015, 10, -4 },
{ 10044, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 }
},
y {
{ 1, 10, 0 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 0, 10, 0 },
{ 6975, 10, -3 },
{ 5975, 10, -3 },
{ 5475, 10, -3 },
{ 8475, 10, -3 },
{ 6975, 10, -3 },
{ 5975, 10, -3 },
{ 5475, 10, -3 },
{ 5475, 10, -3 },
{ 4475, 10, -3 },
{ 4475, 10, -3 },
{ 3975, 10, -3 },
{ 7475, 10, -3 },
{ 6975, 10, -3 },
{ 5975, 10, -3 },
{ 7475, 10, -3 },
{ 8975, 10, -3 },
{ 8475, 10, -3 },
{ 5475, 10, -3 },
{ 7475, 10, -3 },
{ 5975, 10, -3 },
{ 6975, 10, -3 },
{ 6285, 10, -3 },
{ 5165, 10, -3 },
{ 53673, 10, -4 },
{ 60576, 10, -4 },
{ 45826, 10, -4 },
{ 38923, 10, -4 },
{ 38923, 10, -4 },
{ 45826, 10, -4 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 7285, 10, -3 },
{ 6355, 10, -3 },
{ 7165, 10, -3 },
{ 9595, 10, -3 },
{ 8785, 10, -3 },
{ 4855, 10, -3 },
{ 79499, 10, -4 },
{ 79499, 10, -4 },
{ 5665, 10, -3 },
{ 7285, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
10,
11,
16,
17,
19,
20
},
aid2 {
16,
20,
5,
6,
17,
19,
21,
21
}
}
}
}
}
},
charge -1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.01.31"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 423, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B80000600000000010000000000000000000000003C40
80000000000000018000001C00180000000828C112043DB092C81000A200326764008280293102
2009D8A03864988860E2C09991942008689002C8C8271000000000000000000000000000000000
000040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(2H-pyridin-1-id-6-ylazo)cyclohexyl]pyridin-2-amine;t
richloroindigane"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(2H-pyridin-1-id-6-ylazo)cyclohexyl]-2-pyridinamine;t
richloroindigane"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(2H-pyridin-1-id-6-yldiazenyl)cyclohexy
l]pyridin-2-amine;trichloroindigane"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(2H-pyridin-1-id-6-yldiazenyl)cyclohexyl]pyridin-2-am
ine;trichloroindigane"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(2H-pyridin-1-id-6-yldiazenyl)cyclohexyl]pyridin-2-am
ine;tris(chloranyl)indigane"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[2-(2H-pyridin-1-id-6-ylazo)cyclohexyl]-(2-pyridyl)amine;t
richloroindigane"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C16H20N5.3ClH.In/c1-2-8-14(20-21-16-10-4-6-12-18-
16)13(7-1)19-15-9-3-5-11-17-15;;;;/h3-6,9-11,13-14H,1-2,7-8,12H2,(H,17,19);3*1
H;/q-1;;;;+3/p-3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "PUBCBXJCAXYXSA-UHFFFAOYSA-K"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "501.982308"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C16H20Cl3InN5-"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "503.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CCC(C(C1)NC2=CC=CC=N2)N=NC3=CC=CC[N-]3.Cl[In](Cl)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CCC(C(C1)NC2=CC=CC=N2)N=NC3=CC=CC[N-]3.Cl[In](Cl)Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 506, 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 "501.982308"
}
},
count {
heavy-atom 25,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}