PC-Compounds ::= {
{
id {
id cid 70335919
},
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,
63,
64,
65,
66,
67,
68
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
15,
16,
17,
17,
18,
18,
18,
19,
19,
20,
21,
22,
22,
23,
24,
24,
25,
26,
26,
26,
27,
28,
28,
29,
29,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35
},
aid2 {
14,
16,
25,
35,
23,
9,
13,
14,
10,
15,
16,
20,
23,
55,
9,
10,
11,
36,
37,
38,
39,
40,
12,
41,
42,
43,
44,
45,
17,
18,
19,
46,
47,
48,
20,
21,
49,
50,
51,
52,
21,
53,
22,
54,
25,
56,
24,
27,
29,
31,
27,
28,
32,
57,
30,
33,
30,
58,
59,
34,
60,
61,
62,
63,
64,
65,
66,
35,
67,
68
},
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,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 10,
bottom 11,
below 36,
parity any,
type tetrahedral
},
planar {
left 20,
ltop 7,
lbottom 16,
right 22,
rtop 25,
rbottom 56,
parity same,
type planar
}
},
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,
63,
64,
65,
66,
67,
68
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 81667, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 89757, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 96448, 10, -4 },
{ 91448, 10, -4 },
{ 45981, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 60201, 10, -4 },
{ 68671, 10, -4 },
{ 66401, 10, -4 },
{ 66401, 10, -4 },
{ 68671, 10, -4 },
{ 60201, 10, -4 },
{ 23291, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 68671, 10, -4 },
{ 71962, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 91046, 10, -4 },
{ 3422, 10, -3 },
{ 31951, 10, -4 },
{ 4042, 10, -3 },
{ 48441, 10, -4 },
{ 54641, 10, -4 },
{ 60841, 10, -4 },
{ 102615, 10, -4 },
{ 9397, 10, -3 }
},
y {
{ 4, 10, 0 },
{ -5, 10, -1 },
{ -14945, 10, -4 },
{ -15, 10, -1 },
{ 4, 10, 0 },
{ 1, 10, 0 },
{ -15, 10, -1 },
{ 25, 10, -1 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ 15, 10, -1 },
{ 0, 10, 0 },
{ 55, 10, -1 },
{ 4, 10, 0 },
{ 55, 10, -1 },
{ -5, 10, -1 },
{ 6, 10, 0 },
{ 0, 10, 0 },
{ -2, 10, 0 },
{ -3, 10, 0 },
{ -5, 10, -1 },
{ -45, 10, -1 },
{ -35, 10, -1 },
{ -5, 10, 0 },
{ -35, 10, -1 },
{ -45, 10, -1 },
{ -933, 10, -4 },
{ -5, 10, 0 },
{ -6, 10, 0 },
{ -8364, 10, -4 },
{ -17024, 10, -4 },
{ 312, 10, -2 },
{ 31077, 10, -4 },
{ 24174, 10, -4 },
{ 16077, 10, -4 },
{ 9174, 10, -4 },
{ 3475, 10, -3 },
{ 3475, 10, -3 },
{ 19631, 10, -4 },
{ 219, 10, -2 },
{ 30369, 10, -4 },
{ 9631, 10, -4 },
{ 181, 10, -2 },
{ 20369, 10, -4 },
{ 581, 10, -2 },
{ 45369, 10, -4 },
{ 369, 10, -2 },
{ 34631, 10, -4 },
{ 581, 10, -2 },
{ 662, 10, -2 },
{ -181, 10, -2 },
{ 62, 10, -2 },
{ -319, 10, -2 },
{ -319, 10, -2 },
{ -481, 10, -2 },
{ 5132, 10, -4 },
{ -44631, 10, -4 },
{ -531, 10, -2 },
{ -55369, 10, -4 },
{ -6, 10, 0 },
{ -662, 10, -2 },
{ -6, 10, 0 },
{ -7716, 10, -4 },
{ -22688, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
5,
8,
13,
14,
17,
19,
24,
24,
25,
26,
26,
28,
29,
31,
34
},
aid2 {
25,
35,
13,
14,
11,
17,
19,
21,
21,
27,
29,
31,
27,
28,
30,
30,
34,
35
}
}
}
}
}
},
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 { 877, 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 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 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 '00000371F07B38000000000000000000000000000001200000003040
0000000000000001C000001E00100000000D0CE19806320483C004408802AD52D0008208002422
000888018E0CC80C663284F53B963928E4C61188A9C79888C08EC0000200001000008000040000
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 "N-[(Z)-2-(2-furyl)-1-[methyl-[2-[(2-methyl-6-oxo-1-pyridyl
)methyl]butyl]carbamoyl]vinyl]-3,4-dimethyl-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 "N-[(Z)-1-(2-furanyl)-3-[methyl-[2-[(2-methyl-6-oxo-1-pyrid
inyl)methyl]butyl]amino]-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide"
},
{
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 "N-[(Z)-1-(furan-2-yl)-3-[methyl-[2-[(2-methy
l-6-oxopyridin-1-yl)methyl]butyl]amino]-3-oxoprop-1-en-2-yl]-3,4-dimethylbenza
mide"
},
{
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 "N-[(Z)-1-(furan-2-yl)-3-[methyl-[2-[(2-methyl-6-oxopyridin
-1-yl)methyl]butyl]amino]-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide"
},
{
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 "N-[(Z)-1-(furan-2-yl)-3-[methyl-[2-[(2-methyl-6-oxidanylid
ene-pyridin-1-yl)methyl]butyl]amino]-3-oxidanylidene-prop-1-en-2-yl]-3,4-dimet
hyl-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 "N-[(Z)-2-(2-furyl)-1-[2-[(2-keto-6-methyl-1-pyridyl)methyl
]butyl-methyl-carbamoyl]vinyl]-3,4-dimethyl-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/C28H33N3O4/c1-6-22(18-31-21(4)9-7-11-26(31)32)17-
30(5)28(34)25(16-24-10-8-14-35-24)29-27(33)23-13-12-19(2)20(3)15-23/h7-16,22H,
6,17-18H2,1-5H3,(H,29,33)/b25-16-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SPCYXNSNUXETGE-XYGWBWBKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 44, 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 "475.24710654"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H33N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "475.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(CN1C(=CC=CC1=O)C)CN(C)C(=O)C(=CC2=CC=CO2)NC(=O)C3=CC(=
C(C=C3)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 "CCC(CN1C(=CC=CC1=O)C)CN(C)C(=O)/C(=C/C2=CC=CO2)/NC(=O)C3=C
C(=C(C=C3)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 { 829, 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 "475.24710654"
}
},
count {
heavy-atom 35,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}