PC-Compounds ::= {
{
id {
id cid 18552651
},
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
},
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,
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,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
21,
21,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
32,
32,
33,
34,
34,
34
},
aid2 {
14,
23,
33,
22,
10,
11,
12,
7,
14,
46,
17,
22,
52,
8,
9,
35,
10,
36,
37,
11,
38,
39,
40,
41,
42,
43,
13,
44,
45,
15,
16,
17,
18,
47,
19,
48,
21,
20,
49,
20,
50,
51,
23,
53,
24,
28,
25,
27,
26,
54,
29,
32,
30,
55,
31,
56,
30,
34,
57,
33,
61,
58,
59,
60,
65,
62,
63,
64
},
order {
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,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 17,
ltop 6,
lbottom 14,
right 21,
rtop 23,
rbottom 53,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 98418, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 90327, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 100109, 10, -4 },
{ 45981, 10, -4 },
{ 105109, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 68671, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 77331, 10, -4 },
{ 80622, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 8572, 10, -3 },
{ 77331, 10, -4 },
{ 42881, 10, -4 },
{ 40611, 10, -4 },
{ 49081, 10, -4 },
{ 102631, 10, -4 },
{ 57101, 10, -4 },
{ 63301, 10, -4 },
{ 69501, 10, -4 },
{ 111275, 10, -4 }
},
y {
{ -5, 10, -1 },
{ -933, 10, -4 },
{ -15, 10, -1 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ -15, 10, -1 },
{ 15, 10, -1 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ 4, 10, 0 },
{ -0, 10, 0 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ -5, 10, -1 },
{ 55, 10, -1 },
{ 55, 10, -1 },
{ 6, 10, 0 },
{ -0, 10, 0 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ -3, 10, 0 },
{ -35, 10, -1 },
{ -45, 10, -1 },
{ -35, 10, -1 },
{ -14945, 10, -4 },
{ -5, 10, 0 },
{ -45, 10, -1 },
{ -17024, 10, -4 },
{ -5, 10, 0 },
{ -8364, 10, -4 },
{ -6, 10, 0 },
{ 88, 10, -2 },
{ 23923, 10, -4 },
{ 30826, 10, -4 },
{ 5251, 10, -4 },
{ 5251, 10, -4 },
{ 3475, 10, -3 },
{ 3475, 10, -3 },
{ 16077, 10, -4 },
{ 9174, 10, -4 },
{ 31077, 10, -4 },
{ 24174, 10, -4 },
{ 131, 10, -2 },
{ 419, 10, -2 },
{ 419, 10, -2 },
{ 581, 10, -2 },
{ 581, 10, -2 },
{ 662, 10, -2 },
{ -181, 10, -2 },
{ 62, 10, -2 },
{ -319, 10, -2 },
{ -319, 10, -2 },
{ -19094, 10, -4 },
{ -481, 10, -2 },
{ -44631, 10, -4 },
{ -531, 10, -2 },
{ -55369, 10, -4 },
{ -22688, 10, -4 },
{ -6, 10, 0 },
{ -662, 10, -2 },
{ -6, 10, 0 },
{ -7716, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
13,
13,
15,
16,
18,
19,
23,
24,
24,
25,
26,
27,
28,
29,
31
},
aid2 {
23,
33,
15,
16,
18,
19,
20,
20,
28,
25,
27,
26,
29,
30,
31,
30,
33
}
}
}
}
}
},
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 { 71, 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 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 '00000371E07B30000000000000000000000000000001200000003C60
8000000000000001D000001E00100000000C2CE19806320483C004408802AD52D0008208002422
000888818E0CC80C663284F53B963928E4D61188A9C79888C08EC0000200001000008000040000
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)-1-[(1-benzyl-4-piperidyl)carbamoyl]-2-(2-furyl)viny
l]-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-oxo-3-[[1-(phenylmethyl)-4-piperidi
nyl]amino]prop-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)-3-[(1-benzylpiperidin-4-yl)amino]-1-(
furan-2-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide"
},
{
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)-3-[(1-benzylpiperidin-4-yl)amino]-1-(furan-2-yl)-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-oxidanylidene-3-[[1-(phenylmethyl)
piperidin-4-yl]amino]prop-1-en-2-yl]-3,4-dimethyl-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)-1-[(1-benzyl-4-piperidyl)carbamoyl]-2-(2-furyl)viny
l]-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/C28H31N3O3/c1-20-10-11-23(17-21(20)2)27(32)30-26(
18-25-9-6-16-34-25)28(33)29-24-12-14-31(15-13-24)19-22-7-4-3-5-8-22/h3-11,16-1
8,24H,12-15,19H2,1-2H3,(H,29,33)(H,30,32)/b26-18-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IOSVYPREWBQPNZ-ITYLOYPMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 46, 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 "457.23654186"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H31N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "457.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NC3CCN(CC3)CC4=CC=
CC=C4)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=C(C=C(C=C1)C(=O)N/C(=C\C2=CC=CO2)/C(=O)NC3CCN(CC3)CC4=
CC=CC=C4)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 { 746, 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 "457.23654186"
}
},
count {
heavy-atom 34,
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
}
}
}