PC-Compounds ::= {
{
id {
id cid 51836300
},
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
},
element {
o,
o,
o,
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,
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,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
28,
28,
28
},
aid2 {
13,
20,
26,
19,
6,
13,
40,
12,
15,
19,
7,
8,
29,
9,
30,
31,
10,
32,
33,
11,
34,
35,
11,
36,
37,
38,
39,
13,
14,
41,
16,
17,
20,
42,
43,
18,
23,
21,
44,
22,
45,
46,
24,
22,
47,
25,
48,
49,
50,
27,
51,
52,
53,
54,
27,
28,
55,
56,
57,
58
},
order {
double,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 5,
top 14,
bottom 13,
below 41,
parity counterclockwise,
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
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 73007, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 81097, 10, -4 },
{ 54641, 10, -4 },
{ 82788, 10, -4 },
{ 87788, 10, -4 },
{ 86856, 10, -4 },
{ 3732, 10, -3 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 5135, 10, -3 },
{ 54641, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 71962, 10, -4 },
{ 68671, 10, -4 },
{ 4042, 10, -3 },
{ 31951, 10, -4 },
{ 3422, 10, -3 },
{ 82386, 10, -4 },
{ 48441, 10, -4 },
{ 54641, 10, -4 },
{ 60841, 10, -4 },
{ 93954, 10, -4 },
{ 9252, 10, -3 },
{ 89377, 10, -4 },
{ 81192, 10, -4 }
},
y {
{ -58, 10, -3 },
{ 29365, 10, -4 },
{ 442, 10, -3 },
{ 1442, 10, -3 },
{ 442, 10, -3 },
{ 1942, 10, -3 },
{ 2942, 10, -3 },
{ 1442, 10, -3 },
{ 3442, 10, -3 },
{ 1942, 10, -3 },
{ 2942, 10, -3 },
{ -58, 10, -3 },
{ 442, 10, -3 },
{ -1058, 10, -3 },
{ 1442, 10, -3 },
{ -1558, 10, -3 },
{ -1558, 10, -3 },
{ -2558, 10, -3 },
{ -58, 10, -3 },
{ 1942, 10, -3 },
{ -2558, 10, -3 },
{ -3058, 10, -3 },
{ -1058, 10, -3 },
{ 15353, 10, -4 },
{ -4058, 10, -3 },
{ 31444, 10, -4 },
{ 22784, 10, -4 },
{ 4058, 10, -3 },
{ 1322, 10, -3 },
{ 28344, 10, -4 },
{ 35246, 10, -4 },
{ 9671, 10, -4 },
{ 9671, 10, -4 },
{ 3917, 10, -3 },
{ 3917, 10, -3 },
{ 20497, 10, -4 },
{ 13594, 10, -4 },
{ 35246, 10, -4 },
{ 28344, 10, -4 },
{ 1752, 10, -3 },
{ 562, 10, -3 },
{ 20246, 10, -4 },
{ 13344, 10, -4 },
{ -1248, 10, -3 },
{ -2868, 10, -3 },
{ -678, 10, -3 },
{ -2868, 10, -3 },
{ -5211, 10, -4 },
{ -748, 10, -3 },
{ -15949, 10, -4 },
{ 9288, 10, -4 },
{ -4058, 10, -3 },
{ -4678, 10, -3 },
{ -4058, 10, -3 },
{ 22136, 10, -4 },
{ 38058, 10, -4 },
{ 46244, 10, -4 },
{ 43102, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
12,
14,
14,
16,
17,
18,
20,
21,
24,
26
},
aid2 {
20,
26,
5,
16,
17,
18,
21,
22,
24,
22,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 52, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 6
},
{
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 '00000371E07B30000000000000000000000000000001200000003060
0000000000000001C000001E00100000000C2CC19806320483C004408802A15290008208002420
000888818E0CC80E663284B53B973928E4D61198A9879899C28EC0000200001000008000040000
200000000000000000'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 "(2S)-N-cyclohexyl-2-(2,4-dimethylphenyl)-2-[formyl-[(5-met
hyl-2-furyl)methyl]amino]acetamide"
},
{
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 "(2S)-N-cyclohexyl-2-(2,4-dimethylphenyl)-2-[formyl-[(5-met
hyl-2-furanyl)methyl]amino]acetamide"
},
{
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 "(2S)-N-cyclohexyl-2-(2,4-dimethylphenyl)-2-[
formyl-[(5-methylfuran-2-yl)methyl]amino]acetamide"
},
{
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 "(2S)-N-cyclohexyl-2-(2,4-dimethylphenyl)-2-[formyl-[(5-met
hylfuran-2-yl)methyl]amino]acetamide"
},
{
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 "(2S)-N-cyclohexyl-2-(2,4-dimethylphenyl)-2-[methanoyl-[(5-
methylfuran-2-yl)methyl]amino]ethanamide"
},
{
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 "(2S)-N-cyclohexyl-2-(2,4-dimethylphenyl)-2-[formyl-[(5-met
hyl-2-furyl)methyl]amino]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H30N2O3/c1-16-9-12-21(17(2)13-16)22(23(27)24-1
9-7-5-4-6-8-19)25(15-26)14-20-11-10-18(3)28-20/h9-13,15,19,22H,4-8,14H2,1-3H3,
(H,24,27)/t22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PYZFNRBBUUQFSB-QFIPXVFZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 43, 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 "382.22564282"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H30N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "382.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=C(C=C1)C(C(=O)NC2CCCCC2)N(CC3=CC=C(O3)C)C=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=C(C=C1)[C@@H](C(=O)NC2CCCCC2)N(CC3=CC=C(O3)C)C=O)C"
},
{
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 { 626, 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 "382.22564282"
}
},
count {
heavy-atom 28,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}