PC-Compounds ::= {
{
id {
id cid 1802442
},
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
},
element {
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
17,
18,
18,
19,
19,
20,
22,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
28,
28,
28,
29,
29,
30,
30,
31
},
aid2 {
10,
28,
16,
27,
31,
21,
8,
16,
36,
15,
21,
42,
8,
9,
32,
33,
34,
35,
10,
12,
19,
14,
17,
24,
22,
37,
17,
18,
21,
20,
25,
16,
26,
38,
20,
39,
23,
41,
40,
23,
43,
44,
45,
46,
47,
48,
49,
50,
27,
51,
29,
52,
53,
54,
30,
55,
31,
56,
57
},
order {
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 15,
ltop 6,
lbottom 16,
right 26,
rtop 51,
rbottom 27,
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
},
conformers {
{
x {
{ 4, 10, 0 },
{ 6134, 10, -3 },
{ 102266, 10, -4 },
{ 6134, 10, -3 },
{ 65, 10, -1 },
{ 7866, 10, -3 },
{ 5, 10, 0 },
{ 55, 10, -1 },
{ 4, 10, 0 },
{ 35, 10, -1 },
{ 6134, 10, -3 },
{ 35, 10, -1 },
{ 7, 10, 0 },
{ 7, 10, 0 },
{ 7866, 10, -3 },
{ 7, 10, 0 },
{ 6134, 10, -3 },
{ 7866, 10, -3 },
{ 25, 10, -1 },
{ 7866, 10, -3 },
{ 7, 10, 0 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 5268, 10, -3 },
{ 7, 10, 0 },
{ 8732, 10, -3 },
{ 9232, 10, -3 },
{ 35, 10, -1 },
{ 88253, 10, -4 },
{ 95685, 10, -4 },
{ 104345, 10, -4 },
{ 55826, 10, -4 },
{ 48923, 10, -4 },
{ 49174, 10, -4 },
{ 56077, 10, -4 },
{ 681, 10, -2 },
{ 381, 10, -2 },
{ 5597, 10, -3 },
{ 8403, 10, -3 },
{ 8403, 10, -3 },
{ 219, 10, -2 },
{ 8403, 10, -3 },
{ 219, 10, -2 },
{ 138, 10, -2 },
{ 4958, 10, -3 },
{ 4731, 10, -3 },
{ 5578, 10, -3 },
{ 638, 10, -2 },
{ 7, 10, 0 },
{ 762, 10, -2 },
{ 9269, 10, -3 },
{ 40369, 10, -4 },
{ 319, 10, -2 },
{ 29631, 10, -4 },
{ 82189, 10, -4 },
{ 95036, 10, -4 },
{ 110009, 10, -4 }
},
y {
{ 4299, 10, -3 },
{ 3349, 10, -4 },
{ 18055, 10, -4 },
{ -6651, 10, -4 },
{ 1701, 10, -3 },
{ -6651, 10, -4 },
{ 2567, 10, -3 },
{ 1701, 10, -3 },
{ 2567, 10, -3 },
{ 3433, 10, -3 },
{ -36651, 10, -4 },
{ 1701, 10, -3 },
{ -21651, 10, -4 },
{ -41651, 10, -4 },
{ 3349, 10, -4 },
{ 8349, 10, -4 },
{ -26651, 10, -4 },
{ -26651, 10, -4 },
{ 3433, 10, -3 },
{ -36651, 10, -4 },
{ -11651, 10, -4 },
{ 1701, 10, -3 },
{ 2567, 10, -3 },
{ -41651, 10, -4 },
{ -51651, 10, -4 },
{ 8349, 10, -4 },
{ 1701, 10, -3 },
{ 51651, 10, -4 },
{ 26145, 10, -4 },
{ 32836, 10, -4 },
{ 27836, 10, -4 },
{ 2779, 10, -3 },
{ 31776, 10, -4 },
{ 14889, 10, -4 },
{ 10904, 10, -4 },
{ 22379, 10, -4 },
{ 1164, 10, -3 },
{ -23551, 10, -4 },
{ -23551, 10, -4 },
{ -39751, 10, -4 },
{ 397, 10, -2 },
{ -9751, 10, -4 },
{ 1164, 10, -3 },
{ 2567, 10, -3 },
{ -36281, 10, -4 },
{ -44751, 10, -4 },
{ -4702, 10, -3 },
{ -51651, 10, -4 },
{ -57851, 10, -4 },
{ -51651, 10, -4 },
{ 5249, 10, -4 },
{ 54751, 10, -4 },
{ 5702, 10, -3 },
{ 48551, 10, -4 },
{ 27434, 10, -4 },
{ 39002, 10, -4 },
{ 30358, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
9,
9,
10,
11,
11,
12,
13,
13,
14,
18,
19,
22,
27,
29,
30
},
aid2 {
27,
31,
10,
12,
19,
14,
17,
22,
17,
18,
20,
20,
23,
23,
29,
30,
31
}
}
}
}
}
},
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 { 635, 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 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 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 '00000371E07B38000000000000000000000000000001200000003060
0000000000000001D000001E00100000000C0CE19806320682C004408802AD52D0008208002422
000888818E0CC80C663284B53B963928E4D61188A9C7B8C8E08EC0000200001800008000040000
300000000000000000'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-[2-(2-methoxyphenyl)ethylcarbamoyl]vi
nyl]-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-[(E)-1-(2-furanyl)-3-[2-(2-methoxyphenyl)ethylamino]-3-o
xoprop-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)-1-(furan-2-yl)-3-[2-(2-methoxyphenyl)
ethylamino]-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)-1-(furan-2-yl)-3-[2-(2-methoxyphenyl)ethylamino]-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)-1-(furan-2-yl)-3-[2-(2-methoxyphenyl)ethylamino]-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)-2-(2-furyl)-1-[2-(2-methoxyphenyl)ethylcarbamoyl]vi
nyl]-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/C25H26N2O4/c1-17-10-11-20(15-18(17)2)24(28)27-22(
16-21-8-6-14-31-21)25(29)26-13-12-19-7-4-5-9-23(19)30-3/h4-11,14-16H,12-13H2,1
-3H3,(H,26,29)(H,27,28)/b22-16+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DHNBIESSXINVPW-CJLVFECKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 44, 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 "418.18925731"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H26N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "418.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCCC3=CC=CC=C3OC)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)NCCC3=CC=CC=C3O
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 { 806, 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 "418.18925731"
}
},
count {
heavy-atom 31,
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
}
}
}