PC-Compounds ::= {
{
id {
id cid 55942921
},
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
},
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,
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,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
20,
21,
22,
22,
22,
23,
23,
23,
24,
25,
25,
26,
26,
27
},
aid2 {
13,
19,
24,
27,
7,
19,
39,
13,
22,
50,
9,
10,
11,
12,
8,
13,
28,
14,
15,
29,
16,
17,
30,
31,
32,
33,
34,
35,
36,
37,
38,
40,
41,
42,
43,
44,
45,
20,
46,
21,
47,
19,
20,
21,
48,
49,
23,
51,
52,
24,
53,
54,
25,
26,
55,
27,
56,
57
},
order {
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 8,
bottom 13,
below 28,
parity clockwise,
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
},
conformers {
{
x {
{ 55981, 10, -4 },
{ 2134, 10, -3 },
{ 65686, 10, -4 },
{ 3866, 10, -3 },
{ 4732, 10, -3 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 4732, 10, -3 },
{ 3, 10, 0 },
{ 2134, 10, -3 },
{ 3866, 10, -3 },
{ 2134, 10, -3 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 2134, 10, -3 },
{ 55981, 10, -4 },
{ 55981, 10, -4 },
{ 64641, 10, -4 },
{ 73776, 10, -4 },
{ 80468, 10, -4 },
{ 75468, 10, -4 },
{ 4403, 10, -3 },
{ 3, 10, 0 },
{ 238, 10, -2 },
{ 3, 10, 0 },
{ 362, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 462, 10, -2 },
{ 4, 10, 0 },
{ 4403, 10, -3 },
{ 362, 10, -2 },
{ 3, 10, 0 },
{ 238, 10, -2 },
{ 1824, 10, -3 },
{ 1597, 10, -3 },
{ 2444, 10, -3 },
{ 4403, 10, -3 },
{ 1597, 10, -3 },
{ 4403, 10, -3 },
{ 1597, 10, -3 },
{ 41951, 10, -4 },
{ 58101, 10, -4 },
{ 62087, 10, -4 },
{ 5386, 10, -3 },
{ 49875, 10, -4 },
{ 75066, 10, -4 },
{ 86634, 10, -4 },
{ 7799, 10, -3 }
},
y {
{ 8988, 10, -4 },
{ -1012, 10, -4 },
{ 53933, 10, -4 },
{ -1012, 10, -4 },
{ 23988, 10, -4 },
{ -46012, 10, -4 },
{ 8988, 10, -4 },
{ 13988, 10, -4 },
{ -36012, 10, -4 },
{ -56012, 10, -4 },
{ -46012, 10, -4 },
{ -46012, 10, -4 },
{ 13988, 10, -4 },
{ 23988, 10, -4 },
{ 8988, 10, -4 },
{ -31012, 10, -4 },
{ -31012, 10, -4 },
{ -16012, 10, -4 },
{ -6012, 10, -4 },
{ -21012, 10, -4 },
{ -21012, 10, -4 },
{ 28988, 10, -4 },
{ 38988, 10, -4 },
{ 43988, 10, -4 },
{ 3992, 10, -3 },
{ 47352, 10, -4 },
{ 56012, 10, -4 },
{ 5888, 10, -4 },
{ 7788, 10, -4 },
{ -56012, 10, -4 },
{ -62212, 10, -4 },
{ -56012, 10, -4 },
{ -39812, 10, -4 },
{ -46012, 10, -4 },
{ -52212, 10, -4 },
{ -52212, 10, -4 },
{ -46012, 10, -4 },
{ -39812, 10, -4 },
{ -4112, 10, -4 },
{ 23988, 10, -4 },
{ 30188, 10, -4 },
{ 23988, 10, -4 },
{ 14357, 10, -4 },
{ 5888, 10, -4 },
{ 3618, 10, -4 },
{ -34112, 10, -4 },
{ -34112, 10, -4 },
{ -17912, 10, -4 },
{ -17912, 10, -4 },
{ 27088, 10, -4 },
{ 23162, 10, -4 },
{ 30064, 10, -4 },
{ 44814, 10, -4 },
{ 37911, 10, -4 },
{ 33856, 10, -4 },
{ 46704, 10, -4 },
{ 61676, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
7,
9,
9,
16,
17,
18,
18,
24,
25,
26
},
aid2 {
24,
27,
4,
16,
17,
20,
21,
20,
21,
25,
26,
27
}
}
}
}
}
},
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 { 49, 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 2
},
{
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 8
},
{
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 '00000371E07B30000000000000000000000000000001200000003000
0000000000000001C000001E00100000000F2CE19806320482C004408802A95290008208002420
000888818E0CC80C663A84B53B963928E6D61188A98798C8C08FC0000000000000008000000000
000000000000000000'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 "4-tert-butyl-N-[(1S)-1-[2-(2-furyl)ethylcarbamoyl]-2-methy
l-propyl]benzamide"
},
{
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 "4-tert-butyl-N-[(2S)-1-[2-(2-furanyl)ethylamino]-3-methyl-
1-oxobutan-2-yl]benzamide"
},
{
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 "4-tert-butyl-N-[(2S)-1-[2-(furan-2-yl
)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide"
},
{
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 "4-tert-butyl-N-[(2S)-1-[2-(furan-2-yl)ethylamino]-3-methyl
-1-oxobutan-2-yl]benzamide"
},
{
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 "4-tert-butyl-N-[(2S)-1-[2-(furan-2-yl)ethylamino]-3-methyl
-1-oxidanylidene-butan-2-yl]benzamide"
},
{
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 "4-tert-butyl-N-[(1S)-1-[2-(2-furyl)ethylcarbamoyl]-2-methy
l-propyl]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H30N2O3/c1-15(2)19(21(26)23-13-12-18-7-6-14-27
-18)24-20(25)16-8-10-17(11-9-16)22(3,4)5/h6-11,14-15,19H,12-13H2,1-5H3,(H,23,2
6)(H,24,25)/t19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RMCWAZYCUABZEZ-IBGZPJMESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 46, 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 "370.22564282"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H30N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "370.5"
},
{
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(C(=O)NCCC1=CC=CO1)NC(=O)C2=CC=C(C=C2)C(C)(C)C"
},
{
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@@H](C(=O)NCCC1=CC=CO1)NC(=O)C2=CC=C(C=C2)C(C)(C)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 { 713, 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 "370.22564282"
}
},
count {
heavy-atom 27,
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
}
}
}