PC-Compounds ::= {
{
id {
id cid 33731271
},
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
},
element {
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
11,
11,
11,
12,
12,
14,
14,
15,
15,
16,
16,
17,
18,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23
},
aid2 {
17,
23,
10,
13,
6,
10,
25,
9,
13,
32,
7,
8,
24,
26,
27,
28,
29,
30,
31,
10,
14,
12,
13,
15,
16,
18,
17,
33,
19,
34,
20,
35,
21,
36,
37,
38,
20,
39,
40,
22,
41,
23,
42,
43
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 9,
ltop 5,
lbottom 10,
right 14,
rtop 33,
rbottom 17,
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
},
conformers {
{
x {
{ 72266, 10, -4 },
{ 3134, 10, -3 },
{ 3134, 10, -3 },
{ 35, 10, -1 },
{ 4866, 10, -3 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 4866, 10, -3 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 3134, 10, -3 },
{ 4, 10, 0 },
{ 5732, 10, -3 },
{ 4866, 10, -3 },
{ 3134, 10, -3 },
{ 6232, 10, -3 },
{ 2268, 10, -3 },
{ 4866, 10, -3 },
{ 4, 10, 0 },
{ 58253, 10, -4 },
{ 65685, 10, -4 },
{ 74345, 10, -4 },
{ 281, 10, -2 },
{ 381, 10, -2 },
{ 25369, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 25369, 10, -4 },
{ 5403, 10, -3 },
{ 6269, 10, -3 },
{ 5403, 10, -3 },
{ 2597, 10, -3 },
{ 2578, 10, -3 },
{ 1731, 10, -3 },
{ 1958, 10, -3 },
{ 5403, 10, -3 },
{ 4, 10, 0 },
{ 52189, 10, -4 },
{ 65037, 10, -4 },
{ 80009, 10, -4 }
},
y {
{ 22462, 10, -4 },
{ 7756, 10, -4 },
{ -2244, 10, -4 },
{ 21417, 10, -4 },
{ -2244, 10, -4 },
{ 21417, 10, -4 },
{ 30077, 10, -4 },
{ 12756, 10, -4 },
{ 7756, 10, -4 },
{ 12756, 10, -4 },
{ -17244, 10, -4 },
{ -22244, 10, -4 },
{ -7244, 10, -4 },
{ 12756, 10, -4 },
{ -22244, 10, -4 },
{ -32244, 10, -4 },
{ 21417, 10, -4 },
{ -17244, 10, -4 },
{ -32244, 10, -4 },
{ -37244, 10, -4 },
{ 30552, 10, -4 },
{ 37244, 10, -4 },
{ 32244, 10, -4 },
{ 26786, 10, -4 },
{ 26786, 10, -4 },
{ 33177, 10, -4 },
{ 35446, 10, -4 },
{ 26977, 10, -4 },
{ 15856, 10, -4 },
{ 7387, 10, -4 },
{ 9656, 10, -4 },
{ -5344, 10, -4 },
{ 9656, 10, -4 },
{ -19144, 10, -4 },
{ -35344, 10, -4 },
{ -11874, 10, -4 },
{ -14144, 10, -4 },
{ -22613, 10, -4 },
{ -35344, 10, -4 },
{ -43444, 10, -4 },
{ 31841, 10, -4 },
{ 4341, 10, -3 },
{ 34765, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
11,
11,
12,
15,
16,
17,
19,
21,
22
},
aid2 {
17,
23,
12,
15,
16,
19,
20,
21,
20,
22,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 459, 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 '00000371E07B30000000000000000000000000000001200000003000
0000000000000001C000001E00100000000C2CE19806320482C004408802AD52D0008208002422
000888818E0CC80C663284B53B963928E4D61188A9C79888808E80000000001000000000000000
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)-2-(2-furyl)-1-(isopropylcarbamoyl)vinyl]-2-methyl-b
enzamide"
},
{
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)-1-(2-furanyl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2
-yl]-2-methylbenzamide"
},
{
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)-1-(furan-2-yl)-3-oxo-3-(propan-2-ylam
ino)prop-1-en-2-yl]-2-methylbenzamide"
},
{
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)-1-(furan-2-yl)-3-oxo-3-(propan-2-ylamino)prop-1-en-
2-yl]-2-methylbenzamide"
},
{
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)-1-(furan-2-yl)-3-oxidanylidene-3-(propan-2-ylamino)
prop-1-en-2-yl]-2-methyl-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)-2-(2-furyl)-1-(isopropylcarbamoyl)vinyl]-2-methyl-b
enzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H20N2O3/c1-12(2)19-18(22)16(11-14-8-6-10-23-14
)20-17(21)15-9-5-4-7-13(15)3/h4-12H,1-3H3,(H,19,22)(H,20,21)/b16-11+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DPYIPTKRLRJAGJ-LFIBNONCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "312.14739250"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H20N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "312.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=CC=C1C(=O)NC(=CC2=CC=CO2)C(=O)NC(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 "CC1=CC=CC=C1C(=O)N/C(=C/C2=CC=CO2)/C(=O)NC(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 { 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 "312.14739250"
}
},
count {
heavy-atom 23,
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
}
}
}