PC-Compounds ::= {
{
id {
id cid 9562059
},
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
},
element {
cl,
cl,
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
39,
39,
39,
39,
40,
40,
40,
40
},
aid2 {
37,
38,
41,
79,
42,
80,
41,
42,
21,
23,
22,
24,
23,
25,
24,
26,
23,
55,
56,
24,
57,
58,
25,
27,
59,
26,
28,
60,
25,
61,
62,
26,
63,
64,
18,
19,
43,
44,
20,
45,
46,
21,
47,
48,
22,
49,
50,
51,
52,
53,
54,
29,
31,
30,
32,
33,
65,
34,
66,
35,
67,
36,
68,
37,
69,
38,
70,
37,
71,
38,
72,
41,
73,
74,
75,
42,
76,
77,
78
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 9,
ltop -1,
lbottom 23,
right 25,
rtop 13,
rbottom 15,
parity same,
type planar
},
planar {
left 10,
ltop -1,
lbottom 24,
right 26,
rtop 14,
rbottom 16,
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
},
conformers {
{
x {
{ 169914, 10, -4 },
{ 1403, 10, -3 },
{ 93617, 10, -4 },
{ 93617, 10, -4 },
{ 84957, 10, -4 },
{ 84957, 10, -4 },
{ 100632, 10, -4 },
{ 4001, 10, -3 },
{ 117953, 10, -4 },
{ 2269, 10, -3 },
{ 109292, 10, -4 },
{ 3135, 10, -3 },
{ 135273, 10, -4 },
{ 1403, 10, -3 },
{ 126613, 10, -4 },
{ 3135, 10, -3 },
{ 74651, 10, -4 },
{ 65991, 10, -4 },
{ 83312, 10, -4 },
{ 57331, 10, -4 },
{ 91972, 10, -4 },
{ 48671, 10, -4 },
{ 109292, 10, -4 },
{ 3135, 10, -3 },
{ 126613, 10, -4 },
{ 2269, 10, -3 },
{ 143933, 10, -4 },
{ 1403, 10, -3 },
{ 152594, 10, -4 },
{ 2269, 10, -3 },
{ 143933, 10, -4 },
{ 5369, 10, -4 },
{ 161254, 10, -4 },
{ 2269, 10, -3 },
{ 152594, 10, -4 },
{ 5369, 10, -4 },
{ 161254, 10, -4 },
{ 1403, 10, -3 },
{ 76297, 10, -4 },
{ 76297, 10, -4 },
{ 84957, 10, -4 },
{ 84957, 10, -4 },
{ 70666, 10, -4 },
{ 78637, 10, -4 },
{ 69976, 10, -4 },
{ 62006, 10, -4 },
{ 87297, 10, -4 },
{ 79326, 10, -4 },
{ 53346, 10, -4 },
{ 61316, 10, -4 },
{ 87987, 10, -4 },
{ 95957, 10, -4 },
{ 52656, 10, -4 },
{ 44685, 10, -4 },
{ 103923, 10, -4 },
{ 114662, 10, -4 },
{ 3672, 10, -3 },
{ 25981, 10, -4 },
{ 135273, 10, -4 },
{ 866, 10, -3 },
{ 131982, 10, -4 },
{ 121244, 10, -4 },
{ 3672, 10, -3 },
{ 3135, 10, -3 },
{ 152594, 10, -4 },
{ 28059, 10, -4 },
{ 138564, 10, -4 },
{ 0, 10, 0 },
{ 166623, 10, -4 },
{ 28059, 10, -4 },
{ 152594, 10, -4 },
{ 0, 10, 0 },
{ 79397, 10, -4 },
{ 70928, 10, -4 },
{ 73197, 10, -4 },
{ 79397, 10, -4 },
{ 70928, 10, -4 },
{ 73197, 10, -4 },
{ 98987, 10, -4 },
{ 98987, 10, -4 }
},
y {
{ 4, 10, 0 },
{ 0, 10, 0 },
{ 1081, 10, -2 },
{ 148469, 10, -4 },
{ 931, 10, -2 },
{ 133469, 10, -4 },
{ 6, 10, 0 },
{ 55, 10, -1 },
{ 6, 10, 0 },
{ 55, 10, -1 },
{ 45, 10, -1 },
{ 7, 10, 0 },
{ 6, 10, 0 },
{ 4, 10, 0 },
{ 45, 10, -1 },
{ 4, 10, 0 },
{ 55, 10, -1 },
{ 6, 10, 0 },
{ 6, 10, 0 },
{ 55, 10, -1 },
{ 55, 10, -1 },
{ 6, 10, 0 },
{ 55, 10, -1 },
{ 6, 10, 0 },
{ 55, 10, -1 },
{ 45, 10, -1 },
{ 55, 10, -1 },
{ 3, 10, 0 },
{ 6, 10, 0 },
{ 25, 10, -1 },
{ 45, 10, -1 },
{ 25, 10, -1 },
{ 55, 10, -1 },
{ 15, 10, -1 },
{ 4, 10, 0 },
{ 15, 10, -1 },
{ 45, 10, -1 },
{ 1, 10, 0 },
{ 1081, 10, -2 },
{ 148469, 10, -4 },
{ 1031, 10, -2 },
{ 143469, 10, -4 },
{ 5025, 10, -3 },
{ 5025, 10, -3 },
{ 6475, 10, -3 },
{ 6475, 10, -3 },
{ 6475, 10, -3 },
{ 6475, 10, -3 },
{ 5025, 10, -3 },
{ 5025, 10, -3 },
{ 5025, 10, -3 },
{ 5025, 10, -3 },
{ 6475, 10, -3 },
{ 6475, 10, -3 },
{ 419, 10, -2 },
{ 419, 10, -2 },
{ 731, 10, -2 },
{ 731, 10, -2 },
{ 662, 10, -2 },
{ 431, 10, -2 },
{ 419, 10, -2 },
{ 419, 10, -2 },
{ 431, 10, -2 },
{ 338, 10, -2 },
{ 662, 10, -2 },
{ 281, 10, -2 },
{ 419, 10, -2 },
{ 281, 10, -2 },
{ 581, 10, -2 },
{ 119, 10, -2 },
{ 338, 10, -2 },
{ 119, 10, -2 },
{ 113469, 10, -4 },
{ 1112, 10, -2 },
{ 102731, 10, -4 },
{ 153839, 10, -4 },
{ 151569, 10, -4 },
{ 1431, 10, -2 },
{ 105, 10, -1 },
{ 145369, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
27,
27,
28,
28,
29,
30,
31,
32,
33,
34,
35,
36
},
aid2 {
29,
31,
30,
32,
33,
34,
35,
36,
37,
38,
37,
38
}
}
}
}
}
},
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 { 68, 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 "2021.10.14"
},
value ival 6
},
{
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 8
},
{
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 '00000371F07BF8000600000000000000000000000000000000003060
00000000000000014000001E0210080000080AC1902433C882C00200A80024D26C008200012107
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 "acetic
acid;(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylene]amino]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 "acetic
acid;2-[amino-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methy
lidene]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 "acetic
acid;(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene
]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]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 "acetic
acid;(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methyli
dene]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;ethanoic acid"
},
{
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 "acetic
acid;(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylene]amino]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/C22H30Cl2N10.2C2H4O2/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;2*1-2(
3)4/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H3,(H,3,4)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WDRFFJWBUDTUCA-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "624.2454551"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H38Cl2N10O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "625.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)O.CC(=O)O.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 "CC(=O)O.CC(=O)O.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 { 252, 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 "624.2454551"
}
},
count {
heavy-atom 42,
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 3,
tautomers -1
}
}
}