PC-Compounds ::= {
{
id {
id cid 56690778
},
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
},
element {
o,
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,
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,
1,
2,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
13,
14,
15,
15,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
21,
22,
22,
23,
23,
23,
24,
25,
27,
27,
28,
28,
28,
29,
30,
30,
30,
31,
31,
32,
32,
33
},
aid2 {
16,
28,
14,
16,
26,
29,
33,
9,
10,
14,
11,
12,
16,
20,
26,
55,
11,
34,
35,
12,
36,
37,
38,
39,
40,
41,
15,
17,
18,
19,
20,
21,
22,
42,
43,
44,
45,
46,
47,
48,
49,
50,
27,
24,
51,
25,
52,
24,
25,
26,
53,
54,
29,
56,
30,
57,
58,
31,
59,
60,
61,
32,
62,
33,
63,
64
},
order {
single,
single,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 20,
ltop 8,
lbottom 14,
right 27,
rtop 29,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 64347, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2732, 10, -3 },
{ 4732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 72437, 10, -4 },
{ 79128, 10, -4 },
{ 74128, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 },
{ 2732, 10, -3 },
{ 2112, 10, -3 },
{ 2732, 10, -3 },
{ 4732, 10, -3 },
{ 5352, 10, -3 },
{ 4732, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 54641, 10, -4 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 73726, 10, -4 },
{ 85294, 10, -4 },
{ 7665, 10, -3 }
},
y {
{ 5, 10, 0 },
{ 0, 10, 0 },
{ 5, 10, 0 },
{ -1, 10, 0 },
{ -9945, 10, -4 },
{ 15, 10, -1 },
{ 35, 10, -1 },
{ -1, 10, 0 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ -55, 10, -1 },
{ 5, 10, -1 },
{ -45, 10, -1 },
{ 45, 10, -1 },
{ -65, 10, -1 },
{ -55, 10, -1 },
{ -55, 10, -1 },
{ 0, 10, 0 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ -25, 10, -1 },
{ -3, 10, 0 },
{ -3, 10, 0 },
{ -15, 10, -1 },
{ 5, 10, -1 },
{ 6, 10, 0 },
{ -0, 10, 0 },
{ 65, 10, -1 },
{ 4067, 10, -4 },
{ -3364, 10, -4 },
{ -12024, 10, -4 },
{ 14174, 10, -4 },
{ 21077, 10, -4 },
{ 21077, 10, -4 },
{ 14174, 10, -4 },
{ 28923, 10, -4 },
{ 35826, 10, -4 },
{ 35826, 10, -4 },
{ 28923, 10, -4 },
{ -65, 10, -1 },
{ -712, 10, -2 },
{ -65, 10, -1 },
{ -488, 10, -2 },
{ -55, 10, -1 },
{ -612, 10, -2 },
{ -612, 10, -2 },
{ -55, 10, -1 },
{ -488, 10, -2 },
{ -431, 10, -2 },
{ -431, 10, -2 },
{ -269, 10, -2 },
{ -269, 10, -2 },
{ -131, 10, -2 },
{ 112, 10, -2 },
{ 58923, 10, -4 },
{ 65826, 10, -4 },
{ 70369, 10, -4 },
{ 681, 10, -2 },
{ 59631, 10, -4 },
{ 10132, 10, -4 },
{ -2716, 10, -4 },
{ -17688, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
15,
15,
21,
22,
23,
23,
29,
31,
32
},
aid2 {
29,
33,
21,
22,
24,
25,
24,
25,
31,
32,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 729, 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 5
},
{
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 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 '00000371E07B38000000000000000000000000000001200000003C40
0000000000000001C000001E00100000000E0CE19806320C83C004408802AD52D8008208002422
000888018E0CC80C663284B53B9E3928E4C61188A9C79888C08FC0000000000000008000000000
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 "ethyl
4-[(Z)-2-[(4-tert-butylbenzoyl)amino]-3-(2-furyl)prop-2-enoyl]piperazine-1-ca
rboxylate"
},
{
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-[(Z)-2-[[(4-tert-butylphenyl)-oxomethyl]amino]-3-(2-fura
nyl)-1-oxoprop-2-enyl]-1-piperazinecarboxylic acid ethyl ester"
},
{
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 "ethyl
4-[(Z)-2-[(4-tert-butylbenzoyl)amino]-3-(furan-2-yl)prop-2-enoy
l]piperazine-1-carboxylate"
},
{
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 "ethyl
4-[(Z)-2-[(4-tert-butylbenzoyl)amino]-3-(furan-2-yl)prop-2-enoyl]piperazine-1
-carboxylate"
},
{
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 "ethyl
4-[(Z)-2-[(4-tert-butylphenyl)carbonylamino]-3-(furan-2-yl)prop-2-enoyl]piper
azine-1-carboxylate"
},
{
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-[(Z)-2-[(4-tert-butylbenzoyl)amino]-3-(2-furyl)acryloyl]
piperazine-1-carboxylic acid ethyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H31N3O5/c1-5-32-24(31)28-14-12-27(13-15-28)23(
30)21(17-20-7-6-16-33-20)26-22(29)18-8-10-19(11-9-18)25(2,3)4/h6-11,16-17H,5,1
2-15H2,1-4H3,(H,26,29)/b21-17-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YAGARZKNDHLMEQ-FXBPSFAMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 37, 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 "453.22637110"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H31N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "453.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)N1CCN(CC1)C(=O)C(=CC2=CC=CO2)NC(=O)C3=CC=C(C=C3)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 "CCOC(=O)N1CCN(CC1)C(=O)/C(=C/C2=CC=CO2)/NC(=O)C3=CC=C(C=C3
)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 { 921, 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 "453.22637110"
}
},
count {
heavy-atom 33,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}