PC-Compounds ::= {
{
id {
id cid 45255324
},
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
},
element {
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
26,
26,
26
},
aid2 {
11,
12,
11,
13,
37,
12,
15,
38,
14,
49,
50,
7,
8,
27,
28,
9,
29,
30,
10,
31,
32,
11,
33,
34,
12,
35,
36,
14,
17,
16,
20,
21,
18,
22,
19,
39,
19,
40,
41,
24,
42,
25,
43,
44,
45,
46,
24,
25,
26,
47,
48,
51,
52,
53
},
order {
double,
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,
double,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 25369, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 5789, 10, -3 },
{ 53905, 10, -4 },
{ 62131, 10, -4 },
{ 66116, 10, -4 },
{ 70791, 10, -4 },
{ 74776, 10, -4 },
{ 4923, 10, -3 },
{ 45244, 10, -4 },
{ 6655, 10, -3 },
{ 62565, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 5672, 10, -3 },
{ 4269, 10, -3 },
{ 5672, 10, -3 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 22269, 10, -4 },
{ 2, 10, 0 },
{ 28469, 10, -4 },
{ 94651, 10, -4 },
{ 108681, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 115072, 10, -4 },
{ 117341, 10, -4 },
{ 108872, 10, -4 }
},
y {
{ -25, 10, -1 },
{ 2, 10, 0 },
{ -25, 10, -1 },
{ 35, 10, -1 },
{ -35, 10, -1 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ 2, 10, 0 },
{ -2, 10, 0 },
{ 25, 10, -1 },
{ -35, 10, -1 },
{ -4, 10, 0 },
{ 4, 10, 0 },
{ -5, 10, 0 },
{ -4, 10, 0 },
{ -55, 10, -1 },
{ -5, 10, 0 },
{ 5, 10, 0 },
{ 35, 10, -1 },
{ -55, 10, -1 },
{ 5, 10, 0 },
{ 55, 10, -1 },
{ 4, 10, 0 },
{ 55, 10, -1 },
{ 10826, 10, -4 },
{ 3923, 10, -4 },
{ -10826, 10, -4 },
{ -3923, 10, -4 },
{ 4174, 10, -4 },
{ 11077, 10, -4 },
{ -4174, 10, -4 },
{ -11077, 10, -4 },
{ 25826, 10, -4 },
{ 18923, 10, -4 },
{ -219, 10, -2 },
{ 381, 10, -2 },
{ -369, 10, -2 },
{ -612, 10, -2 },
{ -531, 10, -2 },
{ 531, 10, -2 },
{ 288, 10, -2 },
{ -49631, 10, -4 },
{ -581, 10, -2 },
{ -60369, 10, -4 },
{ 612, 10, -2 },
{ 369, 10, -2 },
{ -381, 10, -2 },
{ -288, 10, -2 },
{ 49631, 10, -4 },
{ 581, 10, -2 },
{ 60369, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
14,
15,
15,
16,
17,
18,
20,
21,
23,
23
},
aid2 {
14,
17,
16,
20,
21,
18,
19,
19,
24,
25,
24,
25
}
}
}
}
}
},
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 { 447, 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 3
},
{
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 3
},
{
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 8
},
{
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 '00000371E07B30000000000000000000000000000000000000003060
00000000000000014000001E00100000000C0881980032C082C000008802255250008200002102
00088801007488086032C09191942008609400C8C8071888008E08000040000200201000008000
040040000000000000'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 "N'-(2-amino-3-methyl-phenyl)-N-(p-tolyl)heptanediamide"
},
{
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 "N
'-(2-amino-3-methylphenyl)-N-(4-methylphenyl)heptanediamide"
},
{
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 "N'-(2-amino-3-methylphenyl)-N-(4-methyl
phenyl)heptanediamide"
},
{
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 "N
'-(2-amino-3-methylphenyl)-N-(4-methylphenyl)heptanediamide"
},
{
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 "N
'-(2-azanyl-3-methyl-phenyl)-N-(4-methylphenyl)heptanediamide"
},
{
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 "N'-(2-amino-3-methyl-phenyl)-N-(p-tolyl)pimelamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H27N3O2/c1-15-11-13-17(14-12-15)23-19(25)9-4-3
-5-10-20(26)24-18-8-6-7-16(2)21(18)22/h6-8,11-14H,3-5,9-10,22H2,1-2H3,(H,23,25
)(H,24,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PDPWPLXTUPPGIU-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 { 31, 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 "353.21032711"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H27N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "353.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(C=C1)NC(=O)CCCCCC(=O)NC2=CC=CC(=C2N)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(C=C1)NC(=O)CCCCCC(=O)NC2=CC=CC(=C2N)C"
},
{
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 { 842, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "353.21032711"
}
},
count {
heavy-atom 26,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}