PC-Compounds ::= {
{
id {
id cid 9552079
},
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
},
element {
cl,
cl,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32
},
aid2 {
33,
34,
17,
19,
18,
20,
19,
21,
20,
22,
19,
47,
48,
20,
49,
50,
21,
23,
51,
22,
24,
52,
21,
61,
62,
22,
63,
64,
14,
15,
35,
36,
16,
37,
38,
17,
39,
40,
18,
41,
42,
43,
44,
45,
46,
25,
27,
26,
28,
29,
53,
30,
54,
31,
55,
32,
56,
33,
57,
34,
58,
33,
59,
34,
60
},
order {
single,
single,
single,
double,
single,
double,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 5,
ltop -1,
lbottom 19,
right 21,
rtop 9,
rbottom 11,
parity same,
type planar
},
planar {
left 6,
ltop -1,
lbottom 20,
right 22,
rtop 10,
rbottom 12,
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
},
conformers {
{
x {
{ 184545, 10, -4 },
{ 2866, 10, -3 },
{ 115263, 10, -4 },
{ 54641, 10, -4 },
{ 132583, 10, -4 },
{ 3732, 10, -3 },
{ 123923, 10, -4 },
{ 45981, 10, -4 },
{ 149904, 10, -4 },
{ 2866, 10, -3 },
{ 141244, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 63301, 10, -4 },
{ 123923, 10, -4 },
{ 45981, 10, -4 },
{ 141244, 10, -4 },
{ 3732, 10, -3 },
{ 158564, 10, -4 },
{ 2866, 10, -3 },
{ 158564, 10, -4 },
{ 2, 10, 0 },
{ 167224, 10, -4 },
{ 3732, 10, -3 },
{ 167224, 10, -4 },
{ 2, 10, 0 },
{ 175885, 10, -4 },
{ 3732, 10, -3 },
{ 175885, 10, -4 },
{ 2866, 10, -3 },
{ 85297, 10, -4 },
{ 93267, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 101928, 10, -4 },
{ 93957, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 102617, 10, -4 },
{ 110588, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 118554, 10, -4 },
{ 129292, 10, -4 },
{ 5135, 10, -3 },
{ 40611, 10, -4 },
{ 149904, 10, -4 },
{ 23291, 10, -4 },
{ 153195, 10, -4 },
{ 14631, 10, -4 },
{ 167224, 10, -4 },
{ 4269, 10, -3 },
{ 167224, 10, -4 },
{ 14631, 10, -4 },
{ 181254, 10, -4 },
{ 4269, 10, -3 },
{ 146613, 10, -4 },
{ 135874, 10, -4 },
{ 5135, 10, -3 },
{ 45981, 10, -4 }
},
y {
{ 345, 10, -3 },
{ -3655, 10, -3 },
{ 2345, 10, -3 },
{ 1845, 10, -3 },
{ 2345, 10, -3 },
{ 1845, 10, -3 },
{ 845, 10, -3 },
{ 3345, 10, -3 },
{ 2345, 10, -3 },
{ 345, 10, -3 },
{ 845, 10, -3 },
{ 345, 10, -3 },
{ 1845, 10, -3 },
{ 2345, 10, -3 },
{ 2345, 10, -3 },
{ 1845, 10, -3 },
{ 1845, 10, -3 },
{ 2345, 10, -3 },
{ 1845, 10, -3 },
{ 2345, 10, -3 },
{ 1845, 10, -3 },
{ 845, 10, -3 },
{ 1845, 10, -3 },
{ -655, 10, -3 },
{ 845, 10, -3 },
{ -1155, 10, -3 },
{ 2345, 10, -3 },
{ -1155, 10, -3 },
{ 345, 10, -3 },
{ -2155, 10, -3 },
{ 1845, 10, -3 },
{ -2155, 10, -3 },
{ 845, 10, -3 },
{ -2655, 10, -3 },
{ 137, 10, -2 },
{ 137, 10, -2 },
{ 282, 10, -2 },
{ 282, 10, -2 },
{ 282, 10, -2 },
{ 282, 10, -2 },
{ 137, 10, -2 },
{ 137, 10, -2 },
{ 137, 10, -2 },
{ 137, 10, -2 },
{ 282, 10, -2 },
{ 282, 10, -2 },
{ 535, 10, -3 },
{ 535, 10, -3 },
{ 3655, 10, -3 },
{ 3655, 10, -3 },
{ 2965, 10, -3 },
{ 655, 10, -3 },
{ 535, 10, -3 },
{ -845, 10, -3 },
{ 2965, 10, -3 },
{ -845, 10, -3 },
{ -275, 10, -3 },
{ -2465, 10, -3 },
{ 2155, 10, -3 },
{ -2465, 10, -3 },
{ 535, 10, -3 },
{ 535, 10, -3 },
{ 655, 10, -3 },
{ -275, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
23,
23,
24,
24,
25,
26,
27,
28,
29,
30,
31,
32
},
aid2 {
25,
27,
26,
28,
29,
30,
31,
32,
33,
34,
33,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 649, 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 "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 13
},
{
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 "2021.10.14"
},
value binary '00000371E07BC0000600000000000000000000000000000000003060
00000000000000014000001C0210000000080AC1102431C082C00000A000244264008200012107
00098800006688882022C19B9184200860900248C8271000000000004000000000000000800000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylene]a
mino]methylene]amino]hexyl]-1-[amino-(4-chloroanilino)methylene]guanidine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[amino-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylide
ne]amino]methylidene]amino]hexylimino]methyl]-1-(4-chlorophenyl)guanidine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanili
no)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methyl
idene]guanidine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene
]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1E)-2-[6-[[azanyl-[(E)-[azanyl-[(4-chlorophenyl)amino]met
hylidene]amino]methylidene]amino]hexyl]-1-[azanyl-[(4-chlorophenyl)amino]methy
lidene]guanidine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylene]a
mino]methylene]amino]hexyl]-1-[amino-(4-chloroanilino)methylene]guanidine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19
(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-
14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GHXZTYHSJHQHIJ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 1, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "504.2031964"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H30Cl2N10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "505.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)
N)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(/N=C(/NC2=CC=C(C=C2)Cl)\N
)N)N)/N)Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 178, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "504.2031964"
}
},
count {
heavy-atom 34,
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
}
}
}