PC-Compounds ::= {
{
id {
id cid 56691918
},
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
},
element {
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,
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,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
20,
20,
21,
21,
21,
22,
23,
25,
25,
26,
27,
27,
28,
28,
29
},
aid2 {
13,
24,
26,
29,
7,
8,
12,
9,
10,
13,
18,
24,
54,
9,
30,
31,
10,
32,
33,
34,
35,
36,
37,
14,
15,
16,
17,
38,
39,
40,
18,
19,
20,
41,
42,
43,
44,
45,
46,
47,
48,
49,
25,
22,
50,
23,
51,
22,
23,
24,
52,
53,
26,
55,
27,
28,
56,
29,
57,
58
},
order {
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,
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,
double,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 18,
ltop 6,
lbottom 13,
right 25,
rtop 26,
rbottom 55,
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
},
conformers {
{
x {
{ 2134, 10, -3 },
{ 2134, 10, -3 },
{ 57026, 10, -4 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 3866, 10, -3 },
{ 2134, 10, -3 },
{ 3866, 10, -3 },
{ 2134, 10, -3 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 3866, 10, -3 },
{ 2134, 10, -3 },
{ 3866, 10, -3 },
{ 3, 10, 0 },
{ 2134, 10, -3 },
{ 3866, 10, -3 },
{ 3, 10, 0 },
{ 4732, 10, -3 },
{ 55981, 10, -4 },
{ 65116, 10, -4 },
{ 71808, 10, -4 },
{ 66808, 10, -4 },
{ 44766, 10, -4 },
{ 40781, 10, -4 },
{ 19219, 10, -4 },
{ 15234, 10, -4 },
{ 40781, 10, -4 },
{ 44766, 10, -4 },
{ 15234, 10, -4 },
{ 19219, 10, -4 },
{ 362, 10, -2 },
{ 3, 10, 0 },
{ 238, 10, -2 },
{ 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 },
{ 1597, 10, -3 },
{ 4403, 10, -3 },
{ 1597, 10, -3 },
{ 4403, 10, -3 },
{ 4403, 10, -3 },
{ 4732, 10, -3 },
{ 66405, 10, -4 },
{ 77974, 10, -4 },
{ 69329, 10, -4 }
},
y {
{ 1, 10, 0 },
{ -0, 10, 0 },
{ 55, 10, -4 },
{ 45, 10, -1 },
{ 25, 10, -1 },
{ -0, 10, 0 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ -45, 10, -1 },
{ 55, 10, -1 },
{ 15, 10, -1 },
{ -35, 10, -1 },
{ -55, 10, -1 },
{ -45, 10, -1 },
{ -45, 10, -1 },
{ 1, 10, 0 },
{ -3, 10, 0 },
{ -3, 10, 0 },
{ -15, 10, -1 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 14067, 10, -4 },
{ 6636, 10, -4 },
{ -2024, 10, -4 },
{ 38923, 10, -4 },
{ 45826, 10, -4 },
{ 45826, 10, -4 },
{ 38923, 10, -4 },
{ 24174, 10, -4 },
{ 31077, 10, -4 },
{ 31077, 10, -4 },
{ 24174, 10, -4 },
{ 55, 10, -1 },
{ 612, 10, -2 },
{ 55, 10, -1 },
{ -55, 10, -1 },
{ -612, 10, -2 },
{ -55, 10, -1 },
{ -388, 10, -2 },
{ -45, 10, -1 },
{ -512, 10, -2 },
{ -512, 10, -2 },
{ -45, 10, -1 },
{ -388, 10, -2 },
{ -331, 10, -2 },
{ -331, 10, -2 },
{ -169, 10, -2 },
{ -169, 10, -2 },
{ -31, 10, -2 },
{ 212, 10, -2 },
{ 20132, 10, -4 },
{ 7284, 10, -4 },
{ -7688, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
14,
14,
19,
20,
21,
21,
26,
27,
28
},
aid2 {
26,
29,
19,
20,
22,
23,
22,
23,
27,
28,
29
}
}
}
}
}
},
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 { 609, 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 5
},
{
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 '00000371E07B30000000000000000000000000000001200000003C40
0000000000000001C000001E00100000000E0CE19806320483C004408802AD52D0008208002422
000888018E0CC80C663284B53B963928E4C61188A9C79888C08FC0000000000000008000000000
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-[(Z)-2-(2-furyl)-1-(4-methylpiperazine-1-ca
rbonyl)vinyl]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-[(Z)-1-(2-furanyl)-3-(4-methyl-1-piperaziny
l)-3-oxoprop-1-en-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-[(Z)-1-(furan-2-yl)-3-
(4-methylpiperazin-1-yl)-3-oxoprop-1-en-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-[(Z)-1-(furan-2-yl)-3-(4-methylpiperazin-1-
yl)-3-oxoprop-1-en-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-[(Z)-1-(furan-2-yl)-3-(4-methylpiperazin-1-
yl)-3-oxidanylidene-prop-1-en-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-[(Z)-2-(2-furyl)-1-(4-methylpiperazine-1-ca
rbonyl)vinyl]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/C23H29N3O3/c1-23(2,3)18-9-7-17(8-10-18)21(27)24-2
0(16-19-6-5-15-29-19)22(28)26-13-11-25(4)12-14-26/h5-10,15-16H,11-14H2,1-4H3,(
H,24,27)/b20-16-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VRPDFYFGQZXPIB-SILNSSARSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "395.22089180"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H29N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "395.5"
},
{
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)C1=CC=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)N3CCN(CC3)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)C1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=CO2)/C(=O)N3CCN(CC3
)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 { 658, 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 "395.22089180"
}
},
count {
heavy-atom 29,
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
}
}
}