PC-Compounds ::= {
{
id {
id cid 3202304
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
29,
30,
30,
31,
33,
33,
34,
34,
35,
35,
36,
37,
37,
37
},
aid2 {
14,
17,
32,
37,
8,
14,
49,
15,
17,
18,
19,
26,
28,
28,
31,
9,
10,
38,
11,
39,
40,
12,
41,
42,
13,
43,
44,
13,
45,
46,
47,
48,
15,
16,
50,
20,
21,
19,
22,
23,
51,
52,
24,
53,
25,
54,
29,
55,
30,
56,
27,
57,
27,
58,
31,
33,
59,
60,
32,
61,
32,
62,
34,
35,
63,
36,
64,
36,
65,
66,
67,
68,
69
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 5,
top 14,
bottom 16,
below 50,
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
},
conformers {
{
x {
{ 52927, 10, -4 },
{ 76069, 10, -4 },
{ 111637, 10, -4 },
{ 49355, 10, -4 },
{ 72497, 10, -4 },
{ 56499, 10, -4 },
{ 56499, 10, -4 },
{ 3957, 10, -3 },
{ 32892, 10, -4 },
{ 36464, 10, -4 },
{ 23107, 10, -4 },
{ 26678, 10, -4 },
{ 2, 10, 0 },
{ 56034, 10, -4 },
{ 65819, 10, -4 },
{ 68925, 10, -4 },
{ 6939, 10, -3 },
{ 82282, 10, -4 },
{ 59605, 10, -4 },
{ 62247, 10, -4 },
{ 7871, 10, -3 },
{ 85389, 10, -4 },
{ 88961, 10, -4 },
{ 65354, 10, -4 },
{ 81817, 10, -4 },
{ 47037, 10, -4 },
{ 75138, 10, -4 },
{ 62335, 10, -4 },
{ 95174, 10, -4 },
{ 98746, 10, -4 },
{ 47037, 10, -4 },
{ 101852, 10, -4 },
{ 38376, 10, -4 },
{ 38376, 10, -4 },
{ 29716, 10, -4 },
{ 29716, 10, -4 },
{ 118316, 10, -4 },
{ 43711, 10, -4 },
{ 38155, 10, -4 },
{ 30579, 10, -4 },
{ 36669, 10, -4 },
{ 42602, 10, -4 },
{ 22901, 10, -4 },
{ 16968, 10, -4 },
{ 21415, 10, -4 },
{ 28991, 10, -4 },
{ 14531, 10, -4 },
{ 16174, 10, -4 },
{ 51281, 10, -4 },
{ 63893, 10, -4 },
{ 594, 10, -2 },
{ 53467, 10, -4 },
{ 5618, 10, -3 },
{ 82851, 10, -4 },
{ 81248, 10, -4 },
{ 87034, 10, -4 },
{ 61213, 10, -4 },
{ 87884, 10, -4 },
{ 77065, 10, -4 },
{ 68535, 10, -4 },
{ 971, 10, -2 },
{ 102886, 10, -4 },
{ 38376, 10, -4 },
{ 38376, 10, -4 },
{ 24347, 10, -4 },
{ 24347, 10, -4 },
{ 113701, 10, -4 },
{ 122456, 10, -4 },
{ 12293, 10, -3 }
},
y {
{ -2544, 10, -4 },
{ -15368, 10, -4 },
{ 9829, 10, -4 },
{ 14404, 10, -4 },
{ 1581, 10, -4 },
{ -19492, 10, -4 },
{ -35587, 10, -4 },
{ 12342, 10, -4 },
{ 19785, 10, -4 },
{ 2837, 10, -4 },
{ 17723, 10, -4 },
{ 775, 10, -4 },
{ 8218, 10, -4 },
{ 6961, 10, -4 },
{ 9024, 10, -4 },
{ 18529, 10, -4 },
{ -7925, 10, -4 },
{ 3643, 10, -4 },
{ -9987, 10, -4 },
{ 25972, 10, -4 },
{ 20591, 10, -4 },
{ 13148, 10, -4 },
{ -38, 10, -2 },
{ 35477, 10, -4 },
{ 30096, 10, -4 },
{ -22539, 10, -4 },
{ 37539, 10, -4 },
{ -27539, 10, -4 },
{ 1521, 10, -3 },
{ -1738, 10, -4 },
{ -32539, 10, -4 },
{ 7767, 10, -4 },
{ -17539, 10, -4 },
{ -37539, 10, -4 },
{ -22539, 10, -4 },
{ -32539, 10, -4 },
{ 2386, 10, -4 },
{ 7728, 10, -4 },
{ 23062, 10, -4 },
{ 25538, 10, -4 },
{ -3359, 10, -4 },
{ 1964, 10, -4 },
{ 2392, 10, -3 },
{ 18597, 10, -4 },
{ -2501, 10, -4 },
{ -4978, 10, -4 },
{ 11138, 10, -4 },
{ 3339, 10, -4 },
{ 20298, 10, -4 },
{ 313, 10, -3 },
{ -379, 10, -3 },
{ -9113, 10, -4 },
{ 24693, 10, -4 },
{ 15976, 10, -4 },
{ 17763, 10, -4 },
{ -9693, 10, -4 },
{ 40092, 10, -4 },
{ 31375, 10, -4 },
{ 43432, 10, -4 },
{ -27539, 10, -4 },
{ 21103, 10, -4 },
{ -6353, 10, -4 },
{ -11339, 10, -4 },
{ -43739, 10, -4 },
{ -19439, 10, -4 },
{ -35639, 10, -4 },
{ -1754, 10, -4 },
{ -2228, 10, -4 },
{ 6527, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
15,
16,
16,
18,
18,
20,
21,
22,
23,
24,
25,
26,
26,
29,
30,
31,
33,
34,
35
},
aid2 {
26,
28,
28,
31,
14,
20,
21,
22,
23,
24,
25,
29,
30,
27,
27,
31,
33,
32,
32,
34,
35,
36,
36
}
}
}
}
}
},
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 { 743, 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 1
},
{
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 '00000371F07BB0000000000000000000000000000001600000003060
C180000000005801F400001E00100000000C2CC19E0637D6B7CC1400A8032573740082882D3132
A009D8A1BE7C988C6EB2C4BDBB9430286CD613C8E827B8C8808E00400000000000200080000000
000040000000000000'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-(N-[2-(benzimidazol-1-yl)acetyl]-4-methoxy-anilino)-N-cy
clohexyl-2-phenyl-acetamide"
},
{
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-(N-[2-(1-benzimidazolyl)-1-oxoethyl]-4-methoxyanilino)-N
-cyclohexyl-2-phenylacetamide"
},
{
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-(N-[2-(benzimidazol-1-yl)acetyl]-4-methoxyanilino
)-N-cyclohexyl-2-phenylacetamide"
},
{
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-(N-[2-(benzimidazol-1-yl)acetyl]-4-methoxyanilino)-N-cyc
lohexyl-2-phenylacetamide"
},
{
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-[2-(benzimidazol-1-yl)ethanoyl-(4-methoxyphenyl)amino]-N
-cyclohexyl-2-phenyl-ethanamide"
},
{
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-(N-[2-(benzimidazol-1-yl)acetyl]-4-methoxy-anilino)-N-cy
clohexyl-2-phenyl-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C30H32N4O3/c1-37-25-18-16-24(17-19-25)34(28(35)20
-33-21-31-26-14-8-9-15-27(26)33)29(22-10-4-2-5-11-22)30(36)32-23-12-6-3-7-13-2
3/h2,4-5,8-11,14-19,21,23,29H,3,6-7,12-13,20H2,1H3,(H,32,36)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JHQDJFWUHGMJAW-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 { 54, 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 "496.24744090"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H32N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "496.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC=C(C=C1)N(C(C2=CC=CC=C2)C(=O)NC3CCCCC3)C(=O)CN4C=NC
5=CC=CC=C54"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=CC=C(C=C1)N(C(C2=CC=CC=C2)C(=O)NC3CCCCC3)C(=O)CN4C=NC
5=CC=CC=C54"
},
{
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 { 765, 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 "496.24744090"
}
},
count {
heavy-atom 37,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}