PC-Compounds ::= {
{
id {
id cid 69341414
},
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
},
element {
o,
o,
o,
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,
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,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
14,
14,
15,
15,
15,
16,
17,
18,
18,
19,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27
},
aid2 {
17,
21,
13,
20,
8,
13,
34,
13,
14,
41,
20,
22,
23,
28,
55,
56,
9,
10,
29,
11,
30,
31,
12,
32,
33,
35,
36,
37,
38,
39,
40,
16,
18,
16,
17,
20,
42,
19,
19,
43,
44,
24,
25,
45,
46,
47,
48,
49,
50,
26,
51,
27,
52,
28,
53,
28,
54
},
order {
single,
single,
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,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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,
54,
55,
56
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 25369, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 108681, 10, -4 },
{ 118078, 10, -4 },
{ 114092, 10, -4 },
{ 92531, 10, -4 },
{ 88546, 10, -4 },
{ 108681, 10, -4 },
{ 105772, 10, -4 },
{ 111972, 10, -4 },
{ 118172, 10, -4 },
{ 88451, 10, -4 },
{ 94651, 10, -4 },
{ 100851, 10, -4 },
{ 100021, 10, -4 },
{ 9136, 10, -3 },
{ 77331, 10, -4 },
{ 63301, 10, -4 },
{ 92191, 10, -4 },
{ 85991, 10, -4 },
{ 79791, 10, -4 },
{ 91551, 10, -4 },
{ 100021, 10, -4 },
{ 97751, 10, -4 },
{ 4269, 10, -3 },
{ 5672, 10, -3 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 2, 10, 0 },
{ 25369, 10, -4 }
},
y {
{ 175, 10, -2 },
{ -175, 10, -2 },
{ 325, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ 325, 10, -2 },
{ -25, 10, -2 },
{ -275, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -425, 10, -2 },
{ -425, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 425, 10, -2 },
{ 275, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -244, 10, -2 },
{ -33577, 10, -4 },
{ -26674, 10, -4 },
{ -26674, 10, -4 },
{ -33577, 10, -4 },
{ -144, 10, -2 },
{ -425, 10, -2 },
{ -487, 10, -2 },
{ -425, 10, -2 },
{ -425, 10, -2 },
{ -487, 10, -2 },
{ -425, 10, -2 },
{ 6, 10, -2 },
{ 156, 10, -2 },
{ -87, 10, -2 },
{ -6, 10, -2 },
{ 425, 10, -2 },
{ 487, 10, -2 },
{ 425, 10, -2 },
{ 22131, 10, -4 },
{ 244, 10, -2 },
{ 32869, 10, -4 },
{ 237, 10, -2 },
{ -6, 10, -2 },
{ 156, 10, -2 },
{ -87, 10, -2 },
{ 6, 10, -2 },
{ -87, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
15,
15,
17,
18,
21,
21,
24,
25,
26,
27
},
aid2 {
16,
18,
16,
17,
19,
19,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 { 502, 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 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 7
},
{
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 '00000371E07BB0000000000000000000000000000000000000003060
00000000000000014000001E00100000000C2CC1980433C683C004008802255250008208002522
000888810E6CC88C2636C4B59B863968EEF61348E9A7BCC8208E00400040000800000080008000
100000000000000000'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 "2-(4-aminophenoxy)-5-(1-ethylpropylcarbamoylamino)-N,N-dim
ethyl-benzamide"
},
{
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-(4-aminophenoxy)-N,N-dimethyl-5-[[oxo-(pentan-3-ylamino)
methyl]amino]benzamide"
},
{
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 "2-(4-aminophenoxy)-N,N-dimethyl-5-(pentan-3-
ylcarbamoylamino)benzamide"
},
{
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 "2-(4-aminophenoxy)-N,N-dimethyl-5-(pentan-3-ylcarbamoylami
no)benzamide"
},
{
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 "2-(4-azanylphenoxy)-N,N-dimethyl-5-(pentan-3-ylcarbamoylam
ino)benzamide"
},
{
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 "2-(4-aminophenoxy)-5-(1-ethylpropylcarbamoylamino)-N,N-dim
ethyl-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H28N4O3/c1-5-15(6-2)23-21(27)24-16-9-12-19(18(
13-16)20(26)25(3)4)28-17-10-7-14(22)8-11-17/h7-13,15H,5-6,22H2,1-4H3,(H2,23,24
,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LBQFCSRFAAUNCE-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 "384.21614077"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H28N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "384.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(CC)NC(=O)NC1=CC(=C(C=C1)OC2=CC=C(C=C2)N)C(=O)N(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(CC)NC(=O)NC1=CC(=C(C=C1)OC2=CC=C(C=C2)N)C(=O)N(C)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 { 967, 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 "384.21614077"
}
},
count {
heavy-atom 28,
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
}
}
}