PC-Compounds ::= {
{
id {
id cid 1022944
},
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
},
element {
o,
o,
o,
n,
n,
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
}
},
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,
12,
13,
13,
14,
15,
15,
16,
17,
17,
17,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26
},
aid2 {
11,
16,
26,
14,
6,
11,
36,
12,
14,
37,
7,
8,
27,
9,
28,
29,
10,
30,
31,
10,
32,
33,
34,
35,
12,
13,
16,
38,
15,
18,
20,
22,
18,
19,
23,
39,
21,
24,
21,
40,
41,
25,
45,
42,
43,
44,
46,
47,
48,
26,
49,
50
},
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,
double,
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 {
planar {
left 12,
ltop 5,
lbottom 11,
right 13,
rtop 38,
rbottom 16,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 45411, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 81097, 10, -4 },
{ 73007, 10, -4 },
{ 87788, 10, -4 },
{ 82788, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 2923, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 3232, 10, -3 },
{ 4232, 10, -3 },
{ 66762, 10, -4 },
{ 77997, 10, -4 },
{ 86113, 10, -4 },
{ 72359, 10, -4 },
{ 66807, 10, -4 },
{ 91937, 10, -4 },
{ 92804, 10, -4 },
{ 88452, 10, -4 },
{ 80872, 10, -4 },
{ 63301, 10, -4 },
{ 5135, 10, -3 },
{ 31951, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 23334, 10, -4 },
{ 3112, 10, -3 },
{ 3732, 10, -3 },
{ 4352, 10, -3 },
{ 28676, 10, -4 },
{ 45965, 10, -4 }
},
y {
{ 27306, 10, -4 },
{ 33184, 10, -4 },
{ 2306, 10, -4 },
{ 12306, 10, -4 },
{ 2306, 10, -4 },
{ 17306, 10, -4 },
{ 13238, 10, -4 },
{ 27251, 10, -4 },
{ 2067, 10, -3 },
{ 2933, 10, -3 },
{ 17306, 10, -4 },
{ 12306, 10, -4 },
{ 17306, 10, -4 },
{ -2694, 10, -4 },
{ -12694, 10, -4 },
{ 27306, 10, -4 },
{ -27694, 10, -4 },
{ -17694, 10, -4 },
{ -32694, 10, -4 },
{ -17694, 10, -4 },
{ -27694, 10, -4 },
{ 33184, 10, -4 },
{ -32694, 10, -4 },
{ -42694, 10, -4 },
{ 42694, 10, -4 },
{ 42694, 10, -4 },
{ 20683, 10, -4 },
{ 7869, 10, -4 },
{ 9594, 10, -4 },
{ 33417, 10, -4 },
{ 27251, 10, -4 },
{ 16062, 10, -4 },
{ 24314, 10, -4 },
{ 31852, 10, -4 },
{ 35227, 10, -4 },
{ 6106, 10, -4 },
{ -794, 10, -4 },
{ 14206, 10, -4 },
{ -14594, 10, -4 },
{ -14594, 10, -4 },
{ -30794, 10, -4 },
{ -27325, 10, -4 },
{ -35794, 10, -4 },
{ -38064, 10, -4 },
{ 31268, 10, -4 },
{ -42694, 10, -4 },
{ -48894, 10, -4 },
{ -42694, 10, -4 },
{ 4771, 10, -3 },
{ 4771, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
15,
15,
16,
17,
17,
19,
20,
22,
25
},
aid2 {
16,
26,
18,
20,
22,
18,
19,
21,
21,
25,
26
}
}
}
}
}
},
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 { 539, 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 3
},
{
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 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 '00000371E07B30000000000000000000000000000001A20000003000
0000000000000001C000001E00100000000C2CE19806320482C004408802AD52D0008208002422
000888818E0CC80C663284B53B963928E4D61188A9C79888C08EC0000200001000008000040000
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-[(E)-1-(cyclopentylcarbamoyl)-2-(2-furyl)vinyl]-3,4-dime
thyl-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-[(E)-3-(cyclopentylamino)-1-(2-furanyl)-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-[(E)-3-(cyclopentylamino)-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-[(E)-3-(cyclopentylamino)-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-[(E)-3-(cyclopentylamino)-1-(furan-2-yl)-3-oxidanylidene
-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-[(E)-1-(cyclopentylcarbamoyl)-2-(2-furyl)vinyl]-3,4-dime
thyl-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/C21H24N2O3/c1-14-9-10-16(12-15(14)2)20(24)23-19(1
3-18-8-5-11-26-18)21(25)22-17-6-3-4-7-17/h5,8-13,17H,3-4,6-7H2,1-2H3,(H,22,25)
(H,23,24)/b19-13+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IJJZXJPNQAYWML-CPNJWEJPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "352.17869263"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H24N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "352.4"
},
{
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)NC3CCCC3)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)NC3CCCC3)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 { 713, 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 "352.17869263"
}
},
count {
heavy-atom 26,
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
}
}
}