PC-Compounds ::= {
{
id {
id cid 51750912
},
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
},
element {
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31
},
aid2 {
11,
16,
17,
23,
31,
9,
11,
15,
8,
17,
38,
14,
16,
41,
10,
11,
32,
13,
16,
33,
12,
34,
35,
17,
36,
37,
18,
19,
20,
21,
22,
23,
39,
40,
24,
27,
25,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
28,
26,
52,
26,
53,
29,
54,
55,
56,
30,
57,
58,
59,
60,
31,
61,
62
},
order {
double,
double,
double,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 6,
top 10,
bottom 11,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 13,
bottom 16,
below 33,
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,
58,
59,
60,
61,
62
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 94382, 10, -4 },
{ 52469, 10, -4 },
{ 54641, 10, -4 },
{ 77533, 10, -4 },
{ 3732, 10, -3 },
{ 73149, 10, -4 },
{ 45981, 10, -4 },
{ 80343, 10, -4 },
{ 63301, 10, -4 },
{ 89172, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 87436, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 2366, 10, -3 },
{ 58061, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 67674, 10, -4 },
{ 45981, 10, -4 },
{ 68023, 10, -4 },
{ 58626, 10, -4 },
{ 69418, 10, -4 },
{ 45981, 10, -4 },
{ 8381, 10, -3 },
{ 75593, 10, -4 },
{ 95132, 10, -4 },
{ 91495, 10, -4 },
{ 74622, 10, -4 },
{ 50131, 10, -4 },
{ 60747, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 3903, 10, -3 },
{ 3676, 10, -3 },
{ 28291, 10, -4 },
{ 18291, 10, -4 },
{ 2056, 10, -3 },
{ 2903, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 7256, 10, -3 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 73163, 10, -4 },
{ 56917, 10, -4 }
},
y {
{ -10284, 10, -4 },
{ -284, 10, -4 },
{ -1681, 10, -3 },
{ 32404, 10, -4 },
{ 4716, 10, -4 },
{ -11008, 10, -4 },
{ 14716, 10, -4 },
{ -202, 10, -3 },
{ -284, 10, -4 },
{ 4926, 10, -4 },
{ -284, 10, -4 },
{ 232, 10, -4 },
{ -10284, 10, -4 },
{ 19716, 10, -4 },
{ 14716, 10, -4 },
{ 4716, 10, -4 },
{ -9616, 10, -4 },
{ -15284, 10, -4 },
{ -15284, 10, -4 },
{ 24716, 10, -4 },
{ 28376, 10, -4 },
{ 11056, 10, -4 },
{ 24113, 10, -4 },
{ -25284, 10, -4 },
{ -25284, 10, -4 },
{ -30284, 10, -4 },
{ -10284, 10, -4 },
{ 2687, 10, -3 },
{ -40284, 10, -4 },
{ 36864, 10, -4 },
{ 40284, 10, -4 },
{ -6972, 10, -4 },
{ 5916, 10, -4 },
{ 10066, 10, -4 },
{ 8912, 10, -4 },
{ -1477, 10, -4 },
{ 598, 10, -3 },
{ -16482, 10, -4 },
{ 18971, 10, -4 },
{ 1364, 10, -3 },
{ 17816, 10, -4 },
{ -12184, 10, -4 },
{ 30086, 10, -4 },
{ 27816, 10, -4 },
{ 19347, 10, -4 },
{ 25276, 10, -4 },
{ 33746, 10, -4 },
{ 31476, 10, -4 },
{ 14156, 10, -4 },
{ 5687, 10, -4 },
{ 7956, 10, -4 },
{ -28384, 10, -4 },
{ -28384, 10, -4 },
{ -4914, 10, -4 },
{ -7184, 10, -4 },
{ -15653, 10, -4 },
{ 23052, 10, -4 },
{ -40284, 10, -4 },
{ -46484, 10, -4 },
{ -40284, 10, -4 },
{ 4033, 10, -3 },
{ 46244, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
8,
9,
13,
13,
18,
19,
23,
24,
25,
28,
30
},
aid2 {
23,
31,
11,
5,
18,
19,
24,
25,
28,
26,
26,
30,
31
}
}
}
}
}
},
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 { 674, 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 "2021.05.07"
},
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 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 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 '00000371E07B38000000000000000000000000000001624000003000
0000000000000001C000001E00100000000CACE19806320483C004408802A95290008208002420
000888818E0CC80E663284B53B973928E4D61198A9879C9BC28EC0000200001000008000040000
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-[(1S)-2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-
oxo-ethyl]-N-(2-furylmethyl)-5-oxo-pyrrolidine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-N-[(1S)-2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-
oxoethyl]-N-(2-furanylmethyl)-5-oxo-2-pyrrolidinecarboxamide"
},
{
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-[(1S)-2-(tert-butylamin
o)-1-(2,4-dimethylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)-5-oxopyrroli
dine-2-carboxamide"
},
{
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-[(1S)-2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-
oxoethyl]-N-(furan-2-ylmethyl)-5-oxopyrrolidine-2-carboxamide"
},
{
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-[(1S)-2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-
oxidanylidene-ethyl]-N-(furan-2-ylmethyl)-5-oxidanylidene-pyrrolidine-2-carbox
amide"
},
{
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-[(1S)-2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-
keto-ethyl]-N-(2-furfuryl)-5-keto-pyrrolidine-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H31N3O4/c1-15-8-9-18(16(2)13-15)21(22(29)26-24
(3,4)5)27(14-17-7-6-12-31-17)23(30)19-10-11-20(28)25-19/h6-9,12-13,19,21H,10-1
1,14H2,1-5H3,(H,25,28)(H,26,29)/t19-,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IULOOJMSKHRUKP-FPOVZHCZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 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 "425.23145648"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H31N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "425.5"
},
{
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)NC(C)(C)C)N(CC2=CC=CO2)C(=O)C3CCC(=O
)N3)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)NC(C)(C)C)N(CC2=CC=CO2)C(=O)[C@
@H]3CCC(=O)N3)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 { 916, 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 "425.23145648"
}
},
count {
heavy-atom 31,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}