PC-Compounds ::= {
{
id {
id cid 10229347
},
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
},
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,
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,
19,
19,
20,
20,
21,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
30,
30,
30,
33,
33,
34,
34,
35,
36,
37,
37,
38
},
aid2 {
17,
31,
7,
17,
54,
31,
33,
72,
32,
34,
73,
32,
35,
11,
12,
13,
11,
14,
15,
39,
12,
14,
16,
40,
13,
15,
16,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
18,
19,
20,
23,
55,
24,
56,
22,
25,
30,
57,
26,
31,
58,
29,
63,
29,
64,
27,
59,
60,
28,
61,
62,
28,
65,
66,
67,
68,
32,
69,
70,
71,
36,
37,
35,
36,
38,
74,
38,
75,
76
},
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,
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,
double,
single,
double,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 22,
top 25,
bottom 30,
below 57,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 21,
top 26,
bottom 31,
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
},
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 },
{ 4539, 10, -3 },
{ 5405, 10, -3 },
{ 3673, 10, -3 },
{ 4039, 10, -3 },
{ 3539, 10, -3 },
{ 5405, 10, -3 },
{ 3673, 10, -3 },
{ 3539, 10, -3 },
{ 2539, 10, -3 },
{ 2539, 10, -3 },
{ 2039, 10, -3 },
{ 4539, 10, -3 },
{ 5039, 10, -3 },
{ 4039, 10, -3 },
{ 4539, 10, -3 },
{ 4039, 10, -3 },
{ 4039, 10, -3 },
{ 5039, 10, -3 },
{ 3539, 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 },
{ 5942, 10, -3 },
{ 3136, 10, -3 },
{ 4349, 10, -3 },
{ 3229, 10, -3 },
{ 41216, 10, -4 },
{ 34313, 10, -4 },
{ 19564, 10, -4 },
{ 26466, 10, -4 },
{ 5942, 10, -3 },
{ 3136, 10, -3 },
{ 26466, 10, -4 },
{ 19564, 10, -4 },
{ 1564, 10, -3 },
{ 1564, 10, -3 },
{ 5039, 10, -3 },
{ 5659, 10, -3 },
{ 5039, 10, -3 },
{ 2919, 10, -3 },
{ 3145, 10, -3 },
{ 2919, 10, -3 },
{ 5349, 10, -3 },
{ 6159, 10, -3 }
},
y {
{ -43659, 10, -4 },
{ 5128, 10, -3 },
{ -43659, 10, -4 },
{ 4262, 10, -3 },
{ 7177, 10, -4 },
{ 7177, 10, -4 },
{ -53659, 10, -4 },
{ -68142, 10, -4 },
{ -68142, 10, -4 },
{ -72493, 10, -4 },
{ -58487, 10, -4 },
{ -58487, 10, -4 },
{ -6204, 10, -3 },
{ -7117, 10, -3 },
{ -77261, 10, -4 },
{ -7297, 10, -3 },
{ -38659, 10, -4 },
{ -28659, 10, -4 },
{ -23659, 10, -4 },
{ -23659, 10, -4 },
{ 68601, 10, -4 },
{ 59941, 10, -4 },
{ -13659, 10, -4 },
{ -13659, 10, -4 },
{ 77261, 10, -4 },
{ 59941, 10, -4 },
{ 77261, 10, -4 },
{ 68601, 10, -4 },
{ -8659, 10, -4 },
{ 68601, 10, -4 },
{ 5128, 10, -3 },
{ 1341, 10, -4 },
{ 3396, 10, -3 },
{ 16639, 10, -4 },
{ 16639, 10, -4 },
{ 253, 10, -2 },
{ 3396, 10, -3 },
{ 253, 10, -2 },
{ -69969, 10, -4 },
{ -64582, 10, -4 },
{ -78546, 10, -4 },
{ -59563, 10, -4 },
{ -52661, 10, -4 },
{ -52661, 10, -4 },
{ -59563, 10, -4 },
{ -5688, 10, -3 },
{ -63835, 10, -4 },
{ -76145, 10, -4 },
{ -76145, 10, -4 },
{ -82634, 10, -4 },
{ -80557, 10, -4 },
{ -69061, 10, -4 },
{ -78861, 10, -4 },
{ -40559, 10, -4 },
{ -26759, 10, -4 },
{ -26759, 10, -4 },
{ 63232, 10, -4 },
{ 54571, 10, -4 },
{ 79382, 10, -4 },
{ 83367, 10, -4 },
{ 5782, 10, -3 },
{ 53835, 10, -4 },
{ -10559, 10, -4 },
{ -10559, 10, -4 },
{ 83367, 10, -4 },
{ 79382, 10, -4 },
{ 72586, 10, -4 },
{ 64616, 10, -4 },
{ 62401, 10, -4 },
{ 68601, 10, -4 },
{ 74801, 10, -4 },
{ 4262, 10, -3 },
{ 5251, 10, -4 },
{ 253, 10, -2 },
{ 39329, 10, -4 },
{ 253, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
18,
18,
19,
20,
21,
22,
23,
24,
33,
33,
34,
34,
35,
37
},
aid2 {
32,
34,
32,
35,
19,
20,
23,
24,
30,
31,
29,
29,
36,
37,
35,
36,
38,
38
}
}
}
}
}
},
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 { 857, 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 '00000371F07FB0000000000000000000000000000001600000003060
C183000000005801F400001E00100000000D88819F0033D0B6C99000A8032772740082802DA512
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-(1-adamantyl)-4-[6-[(2-methylcyclohexanecarbonyl)amino]-
1H-benzimidazol-2-yl]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 "N-(1-adamantyl)-4-[6-[[(2-methylcyclohexyl)-oxomethyl]amin
o]-1H-benzimidazol-2-yl]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 "N-(1-adamantyl)-4-[6-[(2-methylcyclohexanecarbonyl)
amino]-1H-benzimidazol-2-yl]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 "N-(1-adamantyl)-4-[6-[(2-methylcyclohexanecarbonyl)amino]-
1H-benzimidazol-2-yl]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 "N-(1-adamantyl)-4-[6-[(2-methylcyclohexyl)carbonylamino]-1
H-benzimidazol-2-yl]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 "N-(1-adamantyl)-4-[6-[(2-methylcyclohexanecarbonyl)amino]-
1H-benzimidazol-2-yl]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/C32H38N4O2/c1-19-4-2-3-5-26(19)31(38)33-25-10-11-
27-28(15-25)35-29(34-27)23-6-8-24(9-7-23)30(37)36-32-16-20-12-21(17-32)14-22(1
3-20)18-32/h6-11,15,19-22,26H,2-5,12-14,16-18H2,1H3,(H,33,38)(H,34,35)(H,36,37)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LPKYTXBTDOFJOL-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 "510.29947647"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C32H38N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "510.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCCCC1C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)C(=O)NC56
CC7CC(C5)CC(C7)C6"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCCCC1C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)C(=O)NC56
CC7CC(C5)CC(C7)C6"
},
{
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 "510.29947647"
}
},
count {
heavy-atom 38,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}