PC-Compounds ::= {
{
id {
id cid 60032748
},
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
},
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,
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,
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,
21,
22,
22,
23,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
31,
31,
32,
32,
33,
34,
35,
35,
36
},
aid2 {
17,
29,
17,
18,
52,
29,
31,
66,
30,
32,
67,
30,
33,
11,
12,
13,
37,
11,
14,
15,
38,
12,
14,
16,
39,
13,
15,
16,
40,
17,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
19,
20,
21,
53,
22,
54,
28,
56,
28,
57,
24,
25,
29,
55,
26,
58,
59,
27,
60,
61,
27,
62,
63,
64,
65,
30,
34,
35,
33,
34,
36,
68,
36,
69,
70
},
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 49575, 10, -4 },
{ 128954, 10, -4 },
{ 61822, 10, -4 },
{ 112224, 10, -4 },
{ 88543, 10, -4 },
{ 99923, 10, -4 },
{ 3673, 10, -3 },
{ 45092, 10, -4 },
{ 29819, 10, -4 },
{ 28368, 10, -4 },
{ 45092, 10, -4 },
{ 29819, 10, -4 },
{ 28368, 10, -4 },
{ 38876, 10, -4 },
{ 3673, 10, -3 },
{ 2, 10, 0 },
{ 52163, 10, -4 },
{ 68893, 10, -4 },
{ 66305, 10, -4 },
{ 78552, 10, -4 },
{ 73376, 10, -4 },
{ 85624, 10, -4 },
{ 124471, 10, -4 },
{ 133807, 10, -4 },
{ 118178, 10, -4 },
{ 133284, 10, -4 },
{ 123624, 10, -4 },
{ 83035, 10, -4 },
{ 121883, 10, -4 },
{ 90106, 10, -4 },
{ 109636, 10, -4 },
{ 97388, 10, -4 },
{ 104459, 10, -4 },
{ 99976, 10, -4 },
{ 116707, 10, -4 },
{ 114119, 10, -4 },
{ 3673, 10, -3 },
{ 51016, 10, -4 },
{ 28478, 10, -4 },
{ 33444, 10, -4 },
{ 5082, 10, -3 },
{ 26383, 10, -4 },
{ 23885, 10, -4 },
{ 26247, 10, -4 },
{ 22262, 10, -4 },
{ 35782, 10, -4 },
{ 44127, 10, -4 },
{ 3303, 10, -3 },
{ 4043, 10, -3 },
{ 15188, 10, -4 },
{ 18068, 10, -4 },
{ 63427, 10, -4 },
{ 60316, 10, -4 },
{ 80157, 10, -4 },
{ 118407, 10, -4 },
{ 71771, 10, -4 },
{ 91612, 10, -4 },
{ 135412, 10, -4 },
{ 139931, 10, -4 },
{ 11336, 10, -3 },
{ 113794, 10, -4 },
{ 139475, 10, -4 },
{ 134254, 10, -4 },
{ 125846, 10, -4 },
{ 1181, 10, -2 },
{ 10784, 10, -3 },
{ 83014, 10, -4 },
{ 95592, 10, -4 },
{ 122696, 10, -4 },
{ 118503, 10, -4 }
},
y {
{ -22599, 10, -4 },
{ 25215, 10, -4 },
{ -34846, 10, -4 },
{ 29698, 10, -4 },
{ 3255, 10, -4 },
{ -8125, 10, -4 },
{ -34501, 10, -4 },
{ -48985, 10, -4 },
{ -53336, 10, -4 },
{ -48985, 10, -4 },
{ -39329, 10, -4 },
{ -42882, 10, -4 },
{ -39329, 10, -4 },
{ -58104, 10, -4 },
{ -52012, 10, -4 },
{ -53812, 10, -4 },
{ -32258, 10, -4 },
{ -27775, 10, -4 },
{ -18116, 10, -4 },
{ -30363, 10, -4 },
{ -11045, 10, -4 },
{ -23292, 10, -4 },
{ 41945, 10, -4 },
{ 45529, 10, -4 },
{ 49717, 10, -4 },
{ 55515, 10, -4 },
{ 58104, 10, -4 },
{ -13633, 10, -4 },
{ 32286, 10, -4 },
{ -6562, 10, -4 },
{ 20039, 10, -4 },
{ 7791, 10, -4 },
{ 72, 10, -3 },
{ 1745, 10, -3 },
{ 12968, 10, -4 },
{ 3308, 10, -4 },
{ -28301, 10, -4 },
{ -50812, 10, -4 },
{ -59389, 10, -4 },
{ -45424, 10, -4 },
{ -41702, 10, -4 },
{ -37722, 10, -4 },
{ -44678, 10, -4 },
{ -33503, 10, -4 },
{ -40406, 10, -4 },
{ -63476, 10, -4 },
{ -61399, 10, -4 },
{ -56988, 10, -4 },
{ -56987, 10, -4 },
{ -49903, 10, -4 },
{ -59704, 10, -4 },
{ -40835, 10, -4 },
{ -16511, 10, -4 },
{ -36352, 10, -4 },
{ 40656, 10, -4 },
{ -5056, 10, -4 },
{ -24897, 10, -4 },
{ 3954, 10, -3 },
{ 46499, 10, -4 },
{ 53619, 10, -4 },
{ 45333, 10, -4 },
{ 55191, 10, -4 },
{ 61639, 10, -4 },
{ 63892, 10, -4 },
{ 60918, 10, -4 },
{ 34082, 10, -4 },
{ 606, 10, -3 },
{ 21834, 10, -4 },
{ 14572, 10, -4 },
{ -1076, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
18,
18,
19,
20,
21,
22,
31,
31,
32,
32,
33,
35
},
aid2 {
30,
32,
30,
33,
19,
20,
21,
22,
28,
28,
34,
35,
33,
34,
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 { 805, 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 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 '00000371F07BB0000000000000000000000000000001E20000003060
C183000000005801F400001E00100000000D08819F0031D0B6C99000A8032772740082802DA112
A00999213074988868B2C0D9D1942408689402C8C8271888C08E88008000040000209001040008
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-[4-[6-(cyclopentanecarbonylamino)-1H-benzimidazol-2-yl]p
henyl]adamantane-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-[4-[6-[[cyclopentyl(oxo)methyl]amino]-1H-benzimidazol-2-
yl]phenyl]-2-adamantanecarboxamide"
},
{
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-[4-[6-(cyclopentanecarbonylamino)-1H-benzi
midazol-2-yl]phenyl]adamantane-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-[4-[6-(cyclopentanecarbonylamino)-1H-benzimidazol-2-yl]p
henyl]adamantane-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-[4-[6-(cyclopentylcarbonylamino)-1H-benzimidazol-2-yl]ph
enyl]adamantane-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-[4-[6-(cyclopentanecarbonylamino)-1H-benzimidazol-2-yl]p
henyl]adamantane-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/C30H34N4O2/c35-29(20-3-1-2-4-20)32-24-9-10-25-26(
16-24)34-28(33-25)19-5-7-23(8-6-19)31-30(36)27-21-12-17-11-18(14-21)15-22(27)1
3-17/h5-10,16-18,20-22,27H,1-4,11-15H2,(H,31,36)(H,32,35)(H,33,34)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DDABXGBLUPNECK-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 { 61, 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 "482.26817634"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H34N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "482.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCC(C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)NC(=O)C5C
6CC7CC(C6)CC5C7"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCC(C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)NC(=O)C5C
6CC7CC(C6)CC5C7"
},
{
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 "482.26817634"
}
},
count {
heavy-atom 36,
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
}
}
}