PC-Compounds ::= {
{
id {
id cid 56479567
},
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
16,
16,
17,
17,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
28,
29,
30,
30,
31,
31,
32
},
aid2 {
15,
18,
20,
29,
32,
11,
13,
15,
14,
18,
44,
17,
20,
49,
18,
19,
50,
10,
11,
14,
33,
12,
34,
35,
36,
37,
13,
38,
39,
40,
41,
42,
43,
16,
17,
45,
46,
47,
48,
21,
22,
23,
24,
51,
25,
52,
27,
53,
26,
54,
26,
55,
28,
29,
56,
57,
58,
59,
30,
31,
60,
32,
61,
62
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 11,
bottom 14,
below 33,
parity any,
type tetrahedral
},
planar {
left 23,
ltop 20,
lbottom 53,
right 27,
rtop 56,
rbottom 29,
parity opposite,
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
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 124398, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 106603, 10, -4 },
{ 2, 10, 0 },
{ 115263, 10, -4 },
{ 116308, 10, -4 },
{ 12609, 10, -3 },
{ 13109, 10, -3 },
{ 66592, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 65856, 10, -4 },
{ 69841, 10, -4 },
{ 95388, 10, -4 },
{ 91403, 10, -4 },
{ 91403, 10, -4 },
{ 95388, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 68671, 10, -4 },
{ 95388, 10, -4 },
{ 91403, 10, -4 },
{ 83176, 10, -4 },
{ 87162, 10, -4 },
{ 103312, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 111972, 10, -4 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 101233, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 111701, 10, -4 },
{ 128611, 10, -4 },
{ 137256, 10, -4 }
},
y {
{ -11488, 10, -4 },
{ 33512, 10, -4 },
{ -41488, 10, -4 },
{ -5242, 10, -3 },
{ 3512, 10, -4 },
{ 33512, 10, -4 },
{ -26488, 10, -4 },
{ 48512, 10, -4 },
{ 18512, 10, -4 },
{ 23512, 10, -4 },
{ 8512, 10, -4 },
{ 18512, 10, -4 },
{ 8512, 10, -4 },
{ 23512, 10, -4 },
{ -6488, 10, -4 },
{ -11488, 10, -4 },
{ -21488, 10, -4 },
{ 38512, 10, -4 },
{ 53512, 10, -4 },
{ -36488, 10, -4 },
{ 63512, 10, -4 },
{ 48512, 10, -4 },
{ -41488, 10, -4 },
{ 68512, 10, -4 },
{ 53512, 10, -4 },
{ 63512, 10, -4 },
{ -51488, 10, -4 },
{ 68512, 10, -4 },
{ -56488, 10, -4 },
{ -66433, 10, -4 },
{ -68512, 10, -4 },
{ -59852, 10, -4 },
{ 15412, 10, -4 },
{ 28262, 10, -4 },
{ 28262, 10, -4 },
{ 9589, 10, -4 },
{ 2686, 10, -4 },
{ 17436, 10, -4 },
{ 24338, 10, -4 },
{ 2686, 10, -4 },
{ 9589, 10, -4 },
{ 24589, 10, -4 },
{ 17686, 10, -4 },
{ 36612, 10, -4 },
{ -12564, 10, -4 },
{ -5662, 10, -4 },
{ -20411, 10, -4 },
{ -27314, 10, -4 },
{ -23388, 10, -4 },
{ 51612, 10, -4 },
{ 66612, 10, -4 },
{ 42312, 10, -4 },
{ -38388, 10, -4 },
{ 74712, 10, -4 },
{ 50412, 10, -4 },
{ -54588, 10, -4 },
{ 73882, 10, -4 },
{ 71612, 10, -4 },
{ 63143, 10, -4 },
{ -70582, 10, -4 },
{ -74176, 10, -4 },
{ -59204, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
9,
19,
19,
21,
22,
24,
25,
29,
30,
31
},
aid2 {
29,
32,
14,
21,
22,
24,
25,
26,
26,
30,
31,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 66, 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 3
},
{
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 8
},
{
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 '00000371E07BB8000000000000000000000000000001200000003C40
0000000000000001C000001E00100000000D0CE1980633C483C004408802AD52D0008208002522
000888810E6CC88C263AC4F59B863928ECD613C8E9A79880000E08000000000000001000000000
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 "(E)-3-(2-furyl)-N-[3-oxo-3-[3-[(p-tolylcarbamoylamino)meth
yl]-1-piperidyl]propyl]prop-2-enamide"
},
{
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 "(E)-3-(2-furanyl)-N-[3-[3-[[[(4-methylanilino)-oxomethyl]a
mino]methyl]-1-piperidinyl]-3-oxopropyl]-2-propenamide"
},
{
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 "(E)-3-(furan-2-yl)-N-[3-[3-[[(4-methylphenyl
)carbamoylamino]methyl]piperidin-1-yl]-3-oxopropyl]prop-2-enamide"
},
{
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 "(E)-3-(furan-2-yl)-N-[3-[3-[[(4-methylphenyl)carbamoylamin
o]methyl]piperidin-1-yl]-3-oxopropyl]prop-2-enamide"
},
{
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 "(E)-3-(furan-2-yl)-N-[3-[3-[[(4-methylphenyl)carbamoylamin
o]methyl]piperidin-1-yl]-3-oxidanylidene-propyl]prop-2-enamide"
},
{
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 "(E)-3-(2-furyl)-N-[3-keto-3-[3-[(p-tolylcarbamoylamino)met
hyl]piperidino]propyl]acrylamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H30N4O4/c1-18-6-8-20(9-7-18)27-24(31)26-16-19-
4-2-14-28(17-19)23(30)12-13-25-22(29)11-10-21-5-3-15-32-21/h3,5-11,15,19H,2,4,
12-14,16-17H2,1H3,(H,25,29)(H2,26,27,31)/b11-10+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RFRJCZISELBNPL-ZHACJKMWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "438.22670545"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H30N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "438.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)NC(=O)NCC2CCCN(C2)C(=O)CCNC(=O)C=CC3=CC=CO3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)NC(=O)NCC2CCCN(C2)C(=O)CCNC(=O)/C=C/C3=CC=CO3"
},
{
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 { 104, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "438.22670545"
}
},
count {
heavy-atom 32,
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
}
}
}