PC-Compounds ::= {
{
id {
id cid 20694945
},
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
},
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,
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,
6,
6,
6,
7,
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,
18,
18,
19,
19,
20,
20,
21,
22,
22,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37
},
aid2 {
17,
31,
17,
18,
53,
21,
24,
57,
23,
24,
30,
31,
62,
11,
12,
13,
17,
11,
14,
15,
38,
12,
14,
16,
39,
13,
15,
16,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
19,
20,
21,
54,
22,
55,
23,
23,
56,
25,
26,
27,
28,
58,
29,
59,
30,
60,
30,
61,
32,
33,
34,
35,
63,
36,
64,
37,
65,
37,
66,
67
},
order {
double,
double,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 2807, 10, -3 },
{ 62369, 10, -4 },
{ 4539, 10, -3 },
{ 6142, 10, -3 },
{ 47482, 10, -4 },
{ 77369, 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 },
{ 3673, 10, -3 },
{ 4539, 10, -3 },
{ 5405, 10, -3 },
{ 3673, 10, -3 },
{ 5405, 10, -3 },
{ 3673, 10, -3 },
{ 4539, 10, -3 },
{ 57369, 10, -4 },
{ 62369, 10, -4 },
{ 72369, 10, -4 },
{ 57369, 10, -4 },
{ 77369, 10, -4 },
{ 62369, 10, -4 },
{ 72369, 10, -4 },
{ 72369, 10, -4 },
{ 77369, 10, -4 },
{ 72369, 10, -4 },
{ 87369, 10, -4 },
{ 77369, 10, -4 },
{ 92369, 10, -4 },
{ 87369, 10, -4 },
{ 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 },
{ 5076, 10, -3 },
{ 5942, 10, -3 },
{ 3136, 10, -3 },
{ 3136, 10, -3 },
{ 67487, 10, -4 },
{ 75469, 10, -4 },
{ 51169, 10, -4 },
{ 83569, 10, -4 },
{ 59269, 10, -4 },
{ 83569, 10, -4 },
{ 66169, 10, -4 },
{ 90469, 10, -4 },
{ 74269, 10, -4 },
{ 98569, 10, -4 },
{ 90469, 10, -4 }
},
y {
{ -35714, 10, -4 },
{ 48336, 10, -4 },
{ -35714, 10, -4 },
{ -4043, 10, -4 },
{ 4004, 10, -4 },
{ 39676, 10, -4 },
{ -50714, 10, -4 },
{ -65198, 10, -4 },
{ -65198, 10, -4 },
{ -69549, 10, -4 },
{ -55542, 10, -4 },
{ -55542, 10, -4 },
{ -59096, 10, -4 },
{ -68225, 10, -4 },
{ -74317, 10, -4 },
{ -70025, 10, -4 },
{ -40714, 10, -4 },
{ -25714, 10, -4 },
{ -20714, 10, -4 },
{ -20714, 10, -4 },
{ -10714, 10, -4 },
{ -10714, 10, -4 },
{ -5714, 10, -4 },
{ 5034, 10, -4 },
{ 13695, 10, -4 },
{ 13695, 10, -4 },
{ 22355, 10, -4 },
{ 22355, 10, -4 },
{ 31015, 10, -4 },
{ 31015, 10, -4 },
{ 48336, 10, -4 },
{ 56996, 10, -4 },
{ 65656, 10, -4 },
{ 56996, 10, -4 },
{ 74316, 10, -4 },
{ 65656, 10, -4 },
{ 74317, 10, -4 },
{ -67025, 10, -4 },
{ -61637, 10, -4 },
{ -75602, 10, -4 },
{ -56619, 10, -4 },
{ -49716, 10, -4 },
{ -49716, 10, -4 },
{ -56619, 10, -4 },
{ -53935, 10, -4 },
{ -60891, 10, -4 },
{ -732, 10, -2 },
{ -732, 10, -2 },
{ -79689, 10, -4 },
{ -77612, 10, -4 },
{ -66116, 10, -4 },
{ -75917, 10, -4 },
{ -38814, 10, -4 },
{ -23814, 10, -4 },
{ -23814, 10, -4 },
{ -7614, 10, -4 },
{ -5322, 10, -4 },
{ 8325, 10, -4 },
{ 22355, 10, -4 },
{ 22355, 10, -4 },
{ 36384, 10, -4 },
{ 39676, 10, -4 },
{ 65656, 10, -4 },
{ 51627, 10, -4 },
{ 79686, 10, -4 },
{ 65656, 10, -4 },
{ 79686, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
18,
18,
19,
20,
21,
22,
25,
25,
26,
27,
28,
29,
32,
32,
33,
34,
35,
36
},
aid2 {
21,
24,
23,
24,
19,
20,
21,
22,
23,
23,
26,
27,
28,
29,
30,
30,
33,
34,
35,
36,
37,
37
}
}
}
}
}
},
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 { 82, 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 '00000371E07BB0000000000000000000000000000001600000003060
C183000000005801F400001E00100000000F08819F0031D0B6C99000A8032772740082802DA512
A00999213074D88868B2C0DDD1942508689402C8C9A71888C08F08008000040000201001040008
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 "N-[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]adamantane-1
-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-benzamidophenyl)-3H-benzimidazol-5-yl]-1-adamantan
ecarboxamide"
},
{
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-benzamidophenyl)-3H-benzimidazol-5-y
l]adamantane-1-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-benzamidophenyl)-3H-benzimidazol-5-yl]adamantane-1
-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-benzamidophenyl)-3H-benzimidazol-5-yl]adamantane-1
-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-benzamidophenyl)-3H-benzimidazol-5-yl]adamantane-1
-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/C31H30N4O2/c36-29(23-4-2-1-3-5-23)32-24-8-6-22(7-
9-24)28-34-26-11-10-25(15-27(26)35-28)33-30(37)31-16-19-12-20(17-31)14-21(13-1
9)18-31/h1-11,15,19-21H,12-14,16-18H2,(H,32,36)(H,33,37)(H,34,35)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OGWOJYYWFYHBIY-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 { 57, 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 "490.23687621"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C31H30N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "490.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C2CC3CC1CC(C2)(C3)C(=O)NC4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C
6)NC(=O)C7=CC=CC=C7"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C2CC3CC1CC(C2)(C3)C(=O)NC4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C
6)NC(=O)C7=CC=CC=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 "490.23687621"
}
},
count {
heavy-atom 37,
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
}
}
}