PC-Compounds ::= {
{
id {
id cid 51750918
},
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,
3,
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,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
31,
31,
31
},
aid2 {
11,
15,
19,
30,
16,
10,
11,
14,
8,
15,
38,
16,
20,
42,
9,
11,
32,
12,
33,
34,
13,
16,
35,
15,
36,
37,
17,
18,
19,
39,
40,
21,
24,
23,
41,
26,
25,
43,
44,
22,
45,
23,
28,
46,
47,
48,
49,
27,
50,
51,
29,
52,
31,
53,
54,
55,
56,
57,
30,
58,
59,
60,
61,
62
},
order {
double,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 6,
top 9,
bottom 11,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 16,
bottom 13,
below 35,
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,
59,
60,
61,
62
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 94382, 10, -4 },
{ 67674, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 77533, 10, -4 },
{ 3732, 10, -3 },
{ 73149, 10, -4 },
{ 80343, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 89172, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 87436, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 58061, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 52469, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 58626, 10, -4 },
{ 68023, 10, -4 },
{ 2, 10, 0 },
{ 69418, 10, -4 },
{ 8381, 10, -3 },
{ 75593, 10, -4 },
{ 45981, 10, -4 },
{ 95132, 10, -4 },
{ 91495, 10, -4 },
{ 74622, 10, -4 },
{ 50131, 10, -4 },
{ 60747, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 46273, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 56917, 10, -4 },
{ 73163, 10, -4 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 }
},
y {
{ -125, 10, -2 },
{ -19026, 10, -4 },
{ 24653, 10, -4 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -13224, 10, -4 },
{ 125, 10, -2 },
{ -4236, 10, -4 },
{ 271, 10, -3 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -1985, 10, -4 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ -11833, 10, -4 },
{ 25, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ 21897, 10, -4 },
{ 175, 10, -2 },
{ -275, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ 275, 10, -2 },
{ 30187, 10, -4 },
{ 325, 10, -2 },
{ -425, 10, -2 },
{ 38067, 10, -4 },
{ 34647, 10, -4 },
{ 425, 10, -2 },
{ -9188, 10, -4 },
{ 785, 10, -3 },
{ 6695, 10, -4 },
{ 37, 10, -2 },
{ -3694, 10, -4 },
{ 3764, 10, -4 },
{ -18699, 10, -4 },
{ 16755, 10, -4 },
{ 11423, 10, -4 },
{ -144, 10, -2 },
{ 156, 10, -2 },
{ 18577, 10, -4 },
{ 11674, 10, -4 },
{ -306, 10, -2 },
{ -306, 10, -2 },
{ -7131, 10, -4 },
{ -94, 10, -2 },
{ -17869, 10, -4 },
{ 26423, 10, -4 },
{ 33326, 10, -4 },
{ 30404, 10, -4 },
{ 33577, 10, -4 },
{ 26674, 10, -4 },
{ -425, 10, -2 },
{ -487, 10, -2 },
{ -425, 10, -2 },
{ 44027, 10, -4 },
{ 38114, 10, -4 },
{ 425, 10, -2 },
{ 487, 10, -2 },
{ 425, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
8,
10,
13,
13,
17,
18,
19,
21,
22,
26,
29
},
aid2 {
19,
30,
11,
5,
17,
18,
21,
23,
26,
22,
23,
29,
30
}
}
}
}
}
},
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 { 64, 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 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 9
},
{
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
0000000000000001C000001E00100000000C2CE19806320483C004408802A95290008208002420
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-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxo-e
thyl]-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-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoet
hyl]-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-[(1R)-2-(butylamino)-1-(2,4-di
methylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)-5-oxopyrrolidine-2-carbo
xamide"
},
{
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-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxoet
hyl]-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-[(1R)-2-(butylamino)-1-(2,4-dimethylphenyl)-2-oxida
nylidene-ethyl]-N-(furan-2-ylmethyl)-5-oxidanylidene-pyrrolidine-2-carboxamide"
},
{
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-[(1R)-2-(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/c1-4-5-12-25-23(29)22(19-9-8-16(2)14-1
7(19)3)27(15-18-7-6-13-31-18)24(30)20-10-11-21(28)26-20/h6-9,13-14,20,22H,4-5,
10-12,15H2,1-3H3,(H,25,29)(H,26,28)/t20-,22+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WTUZVCUYNQULKG-RBBKRZOGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 28, 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 "CCCCNC(=O)C(C1=C(C=C(C=C1)C)C)N(CC2=CC=CO2)C(=O)C3CCC(=O)N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCNC(=O)[C@@H](C1=C(C=C(C=C1)C)C)N(CC2=CC=CO2)C(=O)[C@@H
]3CCC(=O)N3"
},
{
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
}
}
}