PC-Compounds ::= {
{
id {
id cid 2090
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
27,
28,
28,
28,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34
},
aid2 {
19,
29,
20,
30,
29,
35,
83,
30,
36,
84,
29,
85,
86,
30,
87,
88,
33,
35,
34,
36,
35,
89,
90,
36,
91,
92,
13,
15,
19,
37,
14,
16,
20,
38,
17,
39,
40,
18,
41,
42,
23,
43,
44,
24,
45,
46,
21,
47,
48,
22,
49,
50,
51,
52,
53,
54,
25,
55,
56,
26,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
28,
31,
71,
72,
32,
73,
74,
33,
75,
76,
34,
77,
78,
79,
80,
81,
82
},
order {
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 13,
top 15,
bottom 19,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 14,
top 16,
bottom 20,
below 38,
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,
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
},
conformers {
{
x {
{ 132583, 10, -4 },
{ 71962, 10, -4 },
{ 141244, 10, -4 },
{ 89282, 10, -4 },
{ 149904, 10, -4 },
{ 80622, 10, -4 },
{ 132583, 10, -4 },
{ 97942, 10, -4 },
{ 123923, 10, -4 },
{ 106603, 10, -4 },
{ 123923, 10, -4 },
{ 54641, 10, -4 },
{ 123923, 10, -4 },
{ 45981, 10, -4 },
{ 115263, 10, -4 },
{ 54641, 10, -4 },
{ 115263, 10, -4 },
{ 3732, 10, -3 },
{ 132583, 10, -4 },
{ 63301, 10, -4 },
{ 115263, 10, -4 },
{ 2866, 10, -3 },
{ 106603, 10, -4 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 2, 10, 0 },
{ 115263, 10, -4 },
{ 115263, 10, -4 },
{ 141244, 10, -4 },
{ 80622, 10, -4 },
{ 123923, 10, -4 },
{ 106603, 10, -4 },
{ 123923, 10, -4 },
{ 106603, 10, -4 },
{ 132583, 10, -4 },
{ 97942, 10, -4 },
{ 118554, 10, -4 },
{ 54641, 10, -4 },
{ 130029, 10, -4 },
{ 126044, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 111278, 10, -4 },
{ 119248, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 109157, 10, -4 },
{ 113142, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 138689, 10, -4 },
{ 134704, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 121369, 10, -4 },
{ 117383, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 109703, 10, -4 },
{ 101233, 10, -4 },
{ 103503, 10, -4 },
{ 42881, 10, -4 },
{ 40611, 10, -4 },
{ 49081, 10, -4 },
{ 109703, 10, -4 },
{ 101233, 10, -4 },
{ 103503, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 113142, 10, -4 },
{ 109157, 10, -4 },
{ 117383, 10, -4 },
{ 121369, 10, -4 },
{ 126044, 10, -4 },
{ 130029, 10, -4 },
{ 104482, 10, -4 },
{ 100497, 10, -4 },
{ 121803, 10, -4 },
{ 117817, 10, -4 },
{ 108723, 10, -4 },
{ 112708, 10, -4 },
{ 146613, 10, -4 },
{ 89282, 10, -4 },
{ 149904, 10, -4 },
{ 155273, 10, -4 },
{ 75252, 10, -4 },
{ 85991, 10, -4 },
{ 123923, 10, -4 },
{ 118554, 10, -4 },
{ 111972, 10, -4 },
{ 106603, 10, -4 }
},
y {
{ 325, 10, -2 },
{ -625, 10, -2 },
{ 175, 10, -2 },
{ -625, 10, -2 },
{ 325, 10, -2 },
{ -475, 10, -2 },
{ 25, 10, -2 },
{ -475, 10, -2 },
{ 175, 10, -2 },
{ -625, 10, -2 },
{ 475, 10, -2 },
{ -625, 10, -2 },
{ 575, 10, -2 },
{ -575, 10, -2 },
{ 425, 10, -2 },
{ -725, 10, -2 },
{ 625, 10, -2 },
{ -625, 10, -2 },
{ 425, 10, -2 },
{ -575, 10, -2 },
{ 725, 10, -2 },
{ -575, 10, -2 },
{ 475, 10, -2 },
{ -775, 10, -2 },
{ 775, 10, -2 },
{ -625, 10, -2 },
{ -175, 10, -2 },
{ -275, 10, -2 },
{ 275, 10, -2 },
{ -575, 10, -2 },
{ -125, 10, -2 },
{ -325, 10, -2 },
{ -25, 10, -2 },
{ -425, 10, -2 },
{ 125, 10, -2 },
{ -575, 10, -2 },
{ 506, 10, -2 },
{ -563, 10, -2 },
{ 56423, 10, -4 },
{ 63326, 10, -4 },
{ -5275, 10, -3 },
{ -5275, 10, -3 },
{ 3775, 10, -3 },
{ 3775, 10, -3 },
{ -78326, 10, -4 },
{ -71423, 10, -4 },
{ 63577, 10, -4 },
{ 56674, 10, -4 },
{ -6725, 10, -3 },
{ -6725, 10, -3 },
{ 41423, 10, -4 },
{ 48326, 10, -4 },
{ -5275, 10, -3 },
{ -5275, 10, -3 },
{ 71423, 10, -4 },
{ 78326, 10, -4 },
{ -5275, 10, -3 },
{ -5275, 10, -3 },
{ 52869, 10, -4 },
{ 506, 10, -2 },
{ 42131, 10, -4 },
{ -72131, 10, -4 },
{ -806, 10, -2 },
{ -82869, 10, -4 },
{ 82869, 10, -4 },
{ 806, 10, -2 },
{ 72131, 10, -4 },
{ -57131, 10, -4 },
{ -656, 10, -2 },
{ -67869, 10, -4 },
{ -11674, 10, -4 },
{ -18577, 10, -4 },
{ -33326, 10, -4 },
{ -26423, 10, -4 },
{ -18326, 10, -4 },
{ -11423, 10, -4 },
{ -26674, 10, -4 },
{ -33577, 10, -4 },
{ 3326, 10, -4 },
{ -3577, 10, -4 },
{ -48326, 10, -4 },
{ -41423, 10, -4 },
{ 144, 10, -2 },
{ -687, 10, -2 },
{ 387, 10, -2 },
{ 294, 10, -2 },
{ -444, 10, -2 },
{ -444, 10, -2 },
{ 237, 10, -2 },
{ 144, 10, -2 },
{ -594, 10, -2 },
{ -687, 10, -2 }
},
style {
annotation {
wavy,
wavy
},
aid1 {
11,
12
},
aid2 {
15,
16
}
}
}
}
}
},
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 { 601, 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 4
},
{
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 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 '00000371F07BC0000000000000000000000000000000000000000000
00000000000000000000001C00100000000D00C10004030002C000002000000024000000010000
000100000000008000020080000000000000000000011080000E00000000000000000000000000
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 "1-[N'-[6-[[amino-[[N
'-(2-ethylhexyl)carbamimidoyl]amino]methylene]amino]hexyl]carbamimidoyl]-2-(2-
ethylhexyl)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 "1-[amino-[6-[[amino-[[amino(2-ethylhexylimino)methyl]amino
]methylidene]amino]hexylimino]methyl]-2-(2-ethylhexyl)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 "1-[N'-[6-[[amino-[[N'-(2-ethylhexy
l)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)g
uanidine"
},
{
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 "1-[N'-[6-[[amino-[[N
'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(
2-ethylhexyl)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 "1-[N'-[6-[[azanyl-[[N
'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(
2-ethylhexyl)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 "1-[N'-[6-[[amino-[[N
'-(2-ethylhexyl)amidino]amino]methylene]amino]hexyl]amidino]-2-(2-ethylhexyl)g
uanidine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H56N10/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)3
1-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2/h21-22H,5-20H2,1-
4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LFVVNPBBFUSSHL-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 43, 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 "508.46894183"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H56N10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "508.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N)N"
},
{
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 "508.46894183"
}
},
count {
heavy-atom 36,
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 1,
tautomers 36
}
}
}