PC-Compounds ::= {
{
id {
id cid 70698665
},
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
},
element {
o,
o,
o,
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,
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,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
18,
19,
19,
20,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
7,
17,
17,
21,
9,
14,
18,
10,
17,
42,
18,
22,
11,
12,
13,
9,
10,
15,
16,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
21,
22,
20,
41,
19,
40,
43,
20,
44,
45,
23,
46,
24,
25,
26,
47,
27,
48,
28,
49,
28,
50,
51
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 100302, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 75622, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 88712, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 72532, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 98222, 10, -4 },
{ 85622, 10, -4 },
{ 105654, 10, -4 },
{ 115165, 10, -4 },
{ 103575, 10, -4 },
{ 122596, 10, -4 },
{ 111006, 10, -4 },
{ 120517, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 18291, 10, -4 },
{ 2056, 10, -3 },
{ 2903, 10, -3 },
{ 3903, 10, -3 },
{ 3676, 10, -3 },
{ 28291, 10, -4 },
{ 94651, 10, -4 },
{ 66592, 10, -4 },
{ 54641, 10, -4 },
{ 66635, 10, -4 },
{ 94651, 10, -4 },
{ 80622, 10, -4 },
{ 89266, 10, -4 },
{ 116454, 10, -4 },
{ 97678, 10, -4 },
{ 128493, 10, -4 },
{ 109717, 10, -4 },
{ 125124, 10, -4 }
},
y {
{ -12976, 10, -4 },
{ 2024, 10, -4 },
{ -497, 10, -3 },
{ 2024, 10, -4 },
{ -12976, 10, -4 },
{ 17412, 10, -4 },
{ -7976, 10, -4 },
{ -12976, 10, -4 },
{ -7976, 10, -4 },
{ -7976, 10, -4 },
{ -2976, 10, -4 },
{ -16636, 10, -4 },
{ 684, 10, -4 },
{ 7902, 10, -4 },
{ -22976, 10, -4 },
{ -12976, 10, -4 },
{ -7976, 10, -4 },
{ 7902, 10, -4 },
{ -22976, 10, -4 },
{ -27976, 10, -4 },
{ 4812, 10, -4 },
{ 17412, 10, -4 },
{ 11503, 10, -4 },
{ 8413, 10, -4 },
{ 21285, 10, -4 },
{ 15104, 10, -4 },
{ 27976, 10, -4 },
{ 24886, 10, -4 },
{ -3226, 10, -4 },
{ -3226, 10, -4 },
{ 2393, 10, -4 },
{ 124, 10, -4 },
{ -8345, 10, -4 },
{ -13536, 10, -4 },
{ -22005, 10, -4 },
{ -19736, 10, -4 },
{ -2416, 10, -4 },
{ 6054, 10, -4 },
{ 3784, 10, -4 },
{ -9876, 10, -4 },
{ -26076, 10, -4 },
{ -19176, 10, -4 },
{ 5986, 10, -4 },
{ -26076, 10, -4 },
{ -34176, 10, -4 },
{ 22428, 10, -4 },
{ 2348, 10, -4 },
{ 232, 10, -2 },
{ 13188, 10, -4 },
{ 3404, 10, -3 },
{ 29034, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
6,
8,
8,
9,
14,
15,
16,
19,
23,
23,
24,
25,
26,
27
},
aid2 {
14,
18,
18,
22,
9,
15,
16,
22,
20,
19,
20,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 54, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 7
},
{
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 "2021.05.07"
},
value binary '00000371E07B30000000000000000000000000000001600000003060
0000000000000001D000001E00100000000C4CC19E043FD897CC1400A803B4777C0082802D3712
A009D881B874C988687AC0DDB19C2188688602C8C9E71888808E00000000000200000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "tert-butyl
N-[[2-(5-benzoylimidazol-1-yl)phenyl]methyl]carbamate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[[2-(5-benzoyl-1-imidazolyl)phenyl]methyl]carbamic acid
tert-butyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "tert-butyl
N-[[2-(5-benzoylimidazol-1-yl)phenyl]methyl]carbamate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "tert-butyl
N-[[2-(5-benzoylimidazol-1-yl)phenyl]methyl]carbamate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "tert-butyl
N-[[2-[5-(phenylcarbonyl)imidazol-1-yl]phenyl]methyl]carbamate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[2-(5-benzoylimidazol-1-yl)benzyl]carbamic acid
tert-butyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H23N3O3/c1-22(2,3)28-21(27)24-13-17-11-7-8-12-
18(17)25-15-23-14-19(25)20(26)16-9-5-4-6-10-16/h4-12,14-15H,13H2,1-3H3,(H,24,2
7)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HJTOXHATQRPKEU-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "377.17394160"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H23N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "377.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)OC(=O)NCC1=CC=CC=C1N2C=NC=C2C(=O)C3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)OC(=O)NCC1=CC=CC=C1N2C=NC=C2C(=O)C3=CC=CC=C3"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 732, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "377.17394160"
}
},
count {
heavy-atom 28,
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
}
}
}