PC-Compounds ::= {
{
id {
id cid 58953867
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
18,
18,
19,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34,
34,
36,
36,
37,
38,
39
},
aid2 {
17,
27,
7,
17,
55,
27,
32,
71,
35,
37,
76,
35,
38,
11,
12,
13,
11,
14,
15,
40,
12,
14,
16,
41,
13,
15,
16,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
26,
20,
22,
23,
56,
21,
24,
25,
57,
21,
27,
58,
59,
60,
24,
61,
62,
25,
63,
64,
65,
66,
67,
68,
28,
29,
30,
69,
31,
70,
33,
72,
33,
73,
34,
36,
35,
37,
74,
39,
75,
38,
39,
77
},
order {
double,
double,
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,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 20,
above 18,
top 21,
bottom 27,
below 58,
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
},
conformers {
{
x {
{ 5405, 10, -3 },
{ 5039, 10, -3 },
{ 3673, 10, -3 },
{ 3539, 10, -3 },
{ 37343, 10, -4 },
{ 53437, 10, -4 },
{ 3673, 10, -3 },
{ 45092, 10, -4 },
{ 28368, 10, -4 },
{ 29819, 10, -4 },
{ 45092, 10, -4 },
{ 28368, 10, -4 },
{ 29819, 10, -4 },
{ 3673, 10, -3 },
{ 38876, 10, -4 },
{ 2, 10, 0 },
{ 4539, 10, -3 },
{ 41307, 10, -4 },
{ 32646, 10, -4 },
{ 3539, 10, -3 },
{ 25731, 10, -4 },
{ 55199, 10, -4 },
{ 35012, 10, -4 },
{ 50973, 10, -4 },
{ 26352, 10, -4 },
{ 4539, 10, -3 },
{ 4039, 10, -3 },
{ 5405, 10, -3 },
{ 3673, 10, -3 },
{ 5405, 10, -3 },
{ 3673, 10, -3 },
{ 4039, 10, -3 },
{ 4539, 10, -3 },
{ 3539, 10, -3 },
{ 4539, 10, -3 },
{ 5039, 10, -3 },
{ 4039, 10, -3 },
{ 5039, 10, -3 },
{ 5539, 10, -3 },
{ 51016, 10, -4 },
{ 33444, 10, -4 },
{ 28478, 10, -4 },
{ 51198, 10, -4 },
{ 47212, 10, -4 },
{ 26247, 10, -4 },
{ 22262, 10, -4 },
{ 26383, 10, -4 },
{ 23885, 10, -4 },
{ 3303, 10, -3 },
{ 4043, 10, -3 },
{ 35782, 10, -4 },
{ 44127, 10, -4 },
{ 15188, 10, -4 },
{ 18068, 10, -4 },
{ 31361, 10, -4 },
{ 45561, 10, -4 },
{ 37128, 10, -4 },
{ 31616, 10, -4 },
{ 201, 10, -2 },
{ 23622, 10, -4 },
{ 60868, 10, -4 },
{ 576, 10, -2 },
{ 40553, 10, -4 },
{ 3207, 10, -3 },
{ 48184, 10, -4 },
{ 56552, 10, -4 },
{ 23409, 10, -4 },
{ 20812, 10, -4 },
{ 5942, 10, -3 },
{ 3136, 10, -3 },
{ 2919, 10, -3 },
{ 5942, 10, -3 },
{ 3136, 10, -3 },
{ 2919, 10, -3 },
{ 5349, 10, -3 },
{ 3145, 10, -3 },
{ 6159, 10, -3 }
},
y {
{ -51616, 10, -4 },
{ 43323, 10, -4 },
{ -51616, 10, -4 },
{ 34663, 10, -4 },
{ -78, 10, -3 },
{ -78, 10, -3 },
{ -61616, 10, -4 },
{ -76099, 10, -4 },
{ -76099, 10, -4 },
{ -8045, 10, -3 },
{ -66444, 10, -4 },
{ -66444, 10, -4 },
{ -69997, 10, -4 },
{ -79127, 10, -4 },
{ -85218, 10, -4 },
{ -80927, 10, -4 },
{ -46616, 10, -4 },
{ 71728, 10, -4 },
{ 66728, 10, -4 },
{ 51983, 10, -4 },
{ 54572, 10, -4 },
{ 66208, 10, -4 },
{ 85218, 10, -4 },
{ 57145, 10, -4 },
{ 80218, 10, -4 },
{ -36616, 10, -4 },
{ 43323, 10, -4 },
{ -31616, 10, -4 },
{ -31616, 10, -4 },
{ -21616, 10, -4 },
{ -21616, 10, -4 },
{ 26003, 10, -4 },
{ -16616, 10, -4 },
{ 17342, 10, -4 },
{ -6616, 10, -4 },
{ 26003, 10, -4 },
{ 8682, 10, -4 },
{ 8682, 10, -4 },
{ 17342, 10, -4 },
{ -77926, 10, -4 },
{ -72539, 10, -4 },
{ -86504, 10, -4 },
{ -6752, 10, -3 },
{ -60618, 10, -4 },
{ -60618, 10, -4 },
{ -6752, 10, -3 },
{ -64837, 10, -4 },
{ -71792, 10, -4 },
{ -84102, 10, -4 },
{ -84102, 10, -4 },
{ -90591, 10, -4 },
{ -88514, 10, -4 },
{ -77018, 10, -4 },
{ -86818, 10, -4 },
{ -48516, 10, -4 },
{ 76238, 10, -4 },
{ 71012, 10, -4 },
{ 47065, 10, -4 },
{ 57168, 10, -4 },
{ 48741, 10, -4 },
{ 63697, 10, -4 },
{ 71925, 10, -4 },
{ 88002, 10, -4 },
{ 90675, 10, -4 },
{ 51608, 10, -4 },
{ 5444, 10, -3 },
{ 85675, 10, -4 },
{ 77435, 10, -4 },
{ -34716, 10, -4 },
{ -34716, 10, -4 },
{ 34663, 10, -4 },
{ -18516, 10, -4 },
{ -18516, 10, -4 },
{ 17342, 10, -4 },
{ 31372, 10, -4 },
{ -2706, 10, -4 },
{ 17342, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
20,
26,
26,
28,
29,
30,
31,
32,
32,
34,
36,
37,
38
},
aid2 {
35,
37,
35,
38,
27,
28,
29,
30,
31,
33,
33,
34,
36,
37,
39,
38,
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 { 91, 10, 1 }
},
{
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 5
},
{
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 '00000371F07FB0000000000000000000000000000001600000003060
C183000000005801F400001E00100000000D88819F0031D0B6C99000A8032772740082802DA512
A00999213074D88868B2C0DDD1942508689402C8C9A71888C08EC0008000040000208001048008
200040000000000000'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-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl
]bicyclo[2.2.2]octane-2-carboxamide"
},
{
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-[4-[(1-adamantylamino)-oxomethyl]phenyl]-3H-benzimida
zol-5-yl]-2-bicyclo[2.2.2]octanecarboxamide"
},
{
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-[4-(1-adamantylcarbamoyl)phenyl]-3H-ben
zimidazol-5-yl]bicyclo[2.2.2]octane-2-carboxamide"
},
{
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-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl
]bicyclo[2.2.2]octane-2-carboxamide"
},
{
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-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl
]bicyclo[2.2.2]octane-2-carboxamide"
},
{
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-[4-(1-adamantylcarbamoyl)phenyl]-3H-benzimidazol-5-yl
]bicyclo[2.2.2]octane-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C33H38N4O2/c38-31(37-33-16-20-11-21(17-33)13-22(1
2-20)18-33)25-7-5-24(6-8-25)30-35-28-10-9-26(15-29(28)36-30)34-32(39)27-14-19-
1-3-23(27)4-2-19/h5-10,15,19-23,27H,1-4,11-14,16-18H2,(H,34,39)(H,35,36)(H,37,
38)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MIUQDRFVQKUNFT-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 { 68, 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 "522.29947647"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C33H38N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "522.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC2CCC1CC2C(=O)NC3=CC4=C(C=C3)N=C(N4)C5=CC=C(C=C5)C(=O)N
C67CC8CC(C6)CC(C8)C7"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC2CCC1CC2C(=O)NC3=CC4=C(C=C3)N=C(N4)C5=CC=C(C=C5)C(=O)N
C67CC8CC(C6)CC(C8)C7"
},
{
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 { 869, 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 "522.29947647"
}
},
count {
heavy-atom 39,
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
}
}
}