PC-Compounds ::= {
{
id {
id cid 9552081
},
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,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114
},
element {
cl,
cl,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
43,
43,
44,
44,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
54,
54,
55,
55,
56,
56,
57,
57,
58,
58
},
aid2 {
59,
60,
27,
81,
28,
82,
29,
83,
30,
84,
31,
85,
32,
86,
33,
87,
34,
88,
35,
93,
36,
94,
41,
95,
42,
96,
41,
42,
43,
45,
44,
46,
45,
97,
98,
46,
99,
100,
45,
47,
46,
48,
47,
49,
101,
48,
50,
102,
47,
103,
104,
48,
105,
106,
29,
31,
61,
30,
32,
62,
33,
63,
34,
64,
35,
65,
36,
66,
41,
67,
42,
68,
69,
70,
71,
72,
38,
39,
73,
74,
40,
75,
76,
43,
77,
78,
44,
79,
80,
89,
90,
91,
92,
51,
53,
52,
54,
55,
107,
56,
108,
57,
109,
58,
110,
59,
111,
60,
112,
59,
113,
60,
114
},
order {
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,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
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,
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 {
tetrahedral {
center 27,
above 3,
top 29,
bottom 31,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 4,
top 30,
bottom 32,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 5,
top 27,
bottom 33,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 6,
top 28,
bottom 34,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 7,
top 27,
bottom 35,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 8,
top 28,
bottom 36,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 9,
top 41,
bottom 29,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 10,
top 42,
bottom 30,
below 68,
parity counterclockwise,
type tetrahedral
},
planar {
left 21,
ltop -1,
lbottom 45,
right 47,
rtop 23,
rbottom 25,
parity same,
type planar
},
planar {
left 22,
ltop -1,
lbottom 46,
right 48,
rtop 24,
rbottom 26,
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,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114
},
conformers {
{
x {
{ 169914, 10, -4 },
{ 1403, 10, -3 },
{ 89287, 10, -4 },
{ 89287, 10, -4 },
{ 80627, 10, -4 },
{ 80627, 10, -4 },
{ 97948, 10, -4 },
{ 97948, 10, -4 },
{ 71967, 10, -4 },
{ 71967, 10, -4 },
{ 115268, 10, -4 },
{ 115268, 10, -4 },
{ 54646, 10, -4 },
{ 54646, 10, -4 },
{ 63306, 10, -4 },
{ 63306, 10, -4 },
{ 100632, 10, -4 },
{ 4001, 10, -3 },
{ 109292, 10, -4 },
{ 3135, 10, -3 },
{ 117953, 10, -4 },
{ 2269, 10, -3 },
{ 135273, 10, -4 },
{ 1403, 10, -3 },
{ 126613, 10, -4 },
{ 3135, 10, -3 },
{ 89287, 10, -4 },
{ 89287, 10, -4 },
{ 80627, 10, -4 },
{ 80627, 10, -4 },
{ 97948, 10, -4 },
{ 97948, 10, -4 },
{ 71967, 10, -4 },
{ 71967, 10, -4 },
{ 106608, 10, -4 },
{ 106608, 10, -4 },
{ 74651, 10, -4 },
{ 65991, 10, -4 },
{ 83312, 10, -4 },
{ 57331, 10, -4 },
{ 63306, 10, -4 },
{ 63306, 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 },
{ 143933, 10, -4 },
{ 5369, 10, -4 },
{ 152594, 10, -4 },
{ 2269, 10, -3 },
{ 152594, 10, -4 },
{ 5369, 10, -4 },
{ 161254, 10, -4 },
{ 2269, 10, -3 },
{ 161254, 10, -4 },
{ 1403, 10, -3 },
{ 83918, 10, -4 },
{ 94657, 10, -4 },
{ 85996, 10, -4 },
{ 85996, 10, -4 },
{ 103317, 10, -4 },
{ 92578, 10, -4 },
{ 66597, 10, -4 },
{ 66597, 10, -4 },
{ 110593, 10, -4 },
{ 102622, 10, -4 },
{ 110593, 10, -4 },
{ 102622, 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 },
{ 94657, 10, -4 },
{ 94657, 10, -4 },
{ 75258, 10, -4 },
{ 75258, 10, -4 },
{ 103317, 10, -4 },
{ 103317, 10, -4 },
{ 66597, 10, -4 },
{ 66597, 10, -4 },
{ 87987, 10, -4 },
{ 95957, 10, -4 },
{ 52656, 10, -4 },
{ 44685, 10, -4 },
{ 120637, 10, -4 },
{ 120637, 10, -4 },
{ 49277, 10, -4 },
{ 49277, 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 },
{ 138564, 10, -4 },
{ 0, 10, 0 },
{ 152594, 10, -4 },
{ 28059, 10, -4 },
{ 152594, 10, -4 },
{ 0, 10, 0 },
{ 166623, 10, -4 },
{ 28059, 10, -4 }
},
y {
{ 4, 10, 0 },
{ 0, 10, 0 },
{ 1724, 10, -2 },
{ 1212, 10, -2 },
{ 1474, 10, -2 },
{ 962, 10, -2 },
{ 1474, 10, -2 },
{ 962, 10, -2 },
{ 1724, 10, -2 },
{ 1212, 10, -2 },
{ 1574, 10, -2 },
{ 1062, 10, -2 },
{ 1624, 10, -2 },
{ 1112, 10, -2 },
{ 1474, 10, -2 },
{ 962, 10, -2 },
{ 6, 10, 0 },
{ 55, 10, -1 },
{ 45, 10, -1 },
{ 7, 10, 0 },
{ 6, 10, 0 },
{ 55, 10, -1 },
{ 6, 10, 0 },
{ 4, 10, 0 },
{ 45, 10, -1 },
{ 4, 10, 0 },
{ 1624, 10, -2 },
{ 1112, 10, -2 },
{ 1574, 10, -2 },
{ 1062, 10, -2 },
{ 1574, 10, -2 },
{ 1062, 10, -2 },
{ 1624, 10, -2 },
{ 1112, 10, -2 },
{ 1624, 10, -2 },
{ 1112, 10, -2 },
{ 55, 10, -1 },
{ 6, 10, 0 },
{ 6, 10, 0 },
{ 55, 10, -1 },
{ 1574, 10, -2 },
{ 1062, 10, -2 },
{ 55, 10, -1 },
{ 6, 10, 0 },
{ 55, 10, -1 },
{ 6, 10, 0 },
{ 55, 10, -1 },
{ 45, 10, -1 },
{ 55, 10, -1 },
{ 3, 10, 0 },
{ 45, 10, -1 },
{ 25, 10, -1 },
{ 6, 10, 0 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 15, 10, -1 },
{ 55, 10, -1 },
{ 15, 10, -1 },
{ 45, 10, -1 },
{ 1, 10, 0 },
{ 1655, 10, -2 },
{ 1143, 10, -2 },
{ 1543, 10, -2 },
{ 1031, 10, -2 },
{ 1543, 10, -2 },
{ 1031, 10, -2 },
{ 1655, 10, -2 },
{ 1143, 10, -2 },
{ 167149, 10, -4 },
{ 167149, 10, -4 },
{ 115949, 10, -4 },
{ 115949, 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 },
{ 1755, 10, -2 },
{ 1243, 10, -2 },
{ 1443, 10, -2 },
{ 931, 10, -2 },
{ 1443, 10, -2 },
{ 931, 10, -2 },
{ 1755, 10, -2 },
{ 1243, 10, -2 },
{ 5025, 10, -3 },
{ 5025, 10, -3 },
{ 6475, 10, -3 },
{ 6475, 10, -3 },
{ 1605, 10, -2 },
{ 1093, 10, -2 },
{ 1593, 10, -2 },
{ 1081, 10, -2 },
{ 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 },
{ 419, 10, -2 },
{ 281, 10, -2 },
{ 662, 10, -2 },
{ 281, 10, -2 },
{ 338, 10, -2 },
{ 119, 10, -2 },
{ 581, 10, -2 },
{ 119, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
27,
28,
29,
30,
31,
32,
33,
34,
49,
49,
50,
50,
51,
52,
53,
54,
55,
56,
57,
58
},
aid2 {
3,
4,
5,
6,
7,
8,
9,
10,
51,
53,
52,
54,
55,
56,
57,
58,
59,
60,
59,
60
}
}
}
}
}
},
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 { 819, 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 16
},
{
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 18
},
{
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 23
},
{
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 '00000371F07FFC000600000000000000000000000000000000003060
00000000000000014000001E0210080000081EE1902631C882C00200A80024D26C028200012107
00098801406688893036C19B9184600865B00249C827DA6C044000004000000000000000800000
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;(2R,
3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid"
},
{
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;(2R,
3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid"
},
{
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;(2R,3S,4R,5R)-2,3,4,5,6-pentahydro
xyhexanoic acid"
},
{
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]guanidin
e;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid"
},
{
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;(2R,3S,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexanoic 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 "(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylene]a
mino]methylene]amino]hexyl]-1-[amino-(4-chloroanilino)methylene]guanidine;(2R,
3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H30Cl2N10.2C6H12O7/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*7-1
-2(8)3(9)4(10)5(11)6(12)13/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,
32,34);2*2-5,7-11H,1H2,(H,12,13)/t;2*2-,3-,4+,5-/m.11/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YZIYKJHYYHPJIB-UUPCJSQJSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "896.3198018"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C34H54Cl2N10O14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "897.8"
},
{
urn {
label "ReferenceStandardization",
name "Structure",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "Bypass - this structure was created from CID 9552081"
},
{
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.C(C(C(C(C(C(=O)O)O)O)O)O)O.C(C(C(C(C(C(=O)O)O)O)O)O)O"
},
{
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.C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O.C(O)[C@@H](O)[C@@H](O
)[C@H](O)[C@@H](O)C(=O)O"
},
{
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 { 455, 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 "896.3198018"
}
},
count {
heavy-atom 60,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}