PC-Compounds ::= {
{
id {
id cid 69825665
},
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
},
element {
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
11,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
33,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39
},
aid2 {
8,
10,
19,
33,
12,
32,
11,
12,
15,
18,
32,
57,
32,
34,
67,
13,
14,
40,
10,
12,
16,
17,
19,
41,
42,
21,
23,
22,
24,
25,
43,
44,
18,
45,
20,
46,
20,
47,
48,
49,
26,
50,
27,
51,
28,
52,
29,
53,
54,
55,
56,
30,
58,
31,
59,
30,
60,
31,
61,
62,
63,
64,
65,
66,
35,
36,
37,
68,
38,
69,
39,
70,
39,
71,
72
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 78501, 10, -4 },
{ 74516, 10, -4 },
{ 85297, 10, -4 },
{ 93267, 10, -4 },
{ 85991, 10, -4 },
{ 57932, 10, -4 },
{ 91403, 10, -4 },
{ 95388, 10, -4 },
{ 71962, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 2866, 10, -3 },
{ 31951, 10, -4 },
{ 101042, 10, -4 },
{ 103312, 10, -4 },
{ 94842, 10, -4 },
{ 94651, 10, -4 },
{ 2866, 10, -3 },
{ 6001, 10, -3 },
{ 14631, 10, -4 },
{ 31951, 10, -4 },
{ 14631, 10, -4 },
{ 45981, 10, -4 },
{ 101042, 10, -4 },
{ 103312, 10, -4 },
{ 94842, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 83913, 10, -4 },
{ 111972, 10, -4 },
{ 83913, 10, -4 },
{ 97942, 10, -4 }
},
y {
{ 1, 10, 0 },
{ 5, 10, 0 },
{ 25, 10, -1 },
{ -25, 10, -1 },
{ 25, 10, -1 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 4, 10, 0 },
{ -1, 10, 0 },
{ 2, 10, 0 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ -2, 10, 0 },
{ 1, 10, 0 },
{ -2, 10, 0 },
{ 2, 10, 0 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ 55, 10, -1 },
{ -35, 10, -1 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ -5, 10, 0 },
{ -5, 10, 0 },
{ -55, 10, -1 },
{ 112, 10, -2 },
{ 40826, 10, -4 },
{ 33923, 10, -4 },
{ 1525, 10, -3 },
{ 1525, 10, -3 },
{ 81, 10, -2 },
{ -81, 10, -2 },
{ 34174, 10, -4 },
{ 41077, 10, -4 },
{ -162, 10, -2 },
{ 231, 10, -2 },
{ -69, 10, -2 },
{ -12, 10, -2 },
{ -69, 10, -2 },
{ 19631, 10, -4 },
{ 281, 10, -2 },
{ 30369, 10, -4 },
{ -69, 10, -2 },
{ 312, 10, -2 },
{ -231, 10, -2 },
{ 69, 10, -2 },
{ -231, 10, -2 },
{ 231, 10, -2 },
{ -312, 10, -2 },
{ 49631, 10, -4 },
{ 581, 10, -2 },
{ 60369, 10, -4 },
{ -219, 10, -2 },
{ -369, 10, -2 },
{ -369, 10, -2 },
{ -531, 10, -2 },
{ -531, 10, -2 },
{ -612, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
13,
13,
14,
14,
16,
17,
18,
21,
22,
23,
24,
26,
27,
28,
29,
34,
34,
35,
36,
37,
38
},
aid2 {
10,
16,
17,
21,
23,
22,
24,
18,
20,
20,
26,
27,
28,
29,
30,
31,
30,
31,
35,
36,
37,
38,
39,
39
}
}
}
}
}
},
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 { 713, 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 2
},
{
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 11
},
{
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 '00000371F07F38000000000000000000000000000000000000003060
C1800000000000015400001E00100000000C1CE1980633C683C004008802255250008208002522
000888010E6CC88E2636C4B59B873968EEF613D8E9A7BCC8E08E00400040000800000080008000
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-benzhydryloxy-N-ethyl-N-(2-methoxyethyl)-5-(phenylcarbam
oylamino)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 "5-[[anilino(oxo)methyl]amino]-2-(diphenylmethyl)oxy-N-ethy
l-N-(2-methoxyethyl)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-benzhydryloxy-N-ethyl-N-(2-methoxyethyl)-5
-(phenylcarbamoylamino)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-benzhydryloxy-N-ethyl-N-(2-methoxyethyl)-5-(phenylcarbam
oylamino)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-(diphenylmethyl)oxy-N-ethyl-N-(2-methoxyethyl)-5-(phenyl
carbamoylamino)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-benzhydryloxy-N-ethyl-N-(2-methoxyethyl)-5-(phenylcarbam
oylamino)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/C32H33N3O4/c1-3-35(21-22-38-2)31(36)28-23-27(34-3
2(37)33-26-17-11-6-12-18-26)19-20-29(28)39-30(24-13-7-4-8-14-24)25-15-9-5-10-1
6-25/h4-20,23,30H,3,21-22H2,1-2H3,(H2,33,34,37)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UGNMCDBZGQLZSC-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 { 53, 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 "523.24710654"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C32H33N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "523.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CCOC)C(=O)C1=C(C=CC(=C1)NC(=O)NC2=CC=CC=C2)OC(C3=CC=CC
=C3)C4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN(CCOC)C(=O)C1=C(C=CC(=C1)NC(=O)NC2=CC=CC=C2)OC(C3=CC=CC
=C3)C4=CC=CC=C4"
},
{
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 { 799, 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 "523.24710654"
}
},
count {
heavy-atom 39,
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
}
}
}