PC-Compounds ::= {
{
id {
id cid 24789550
},
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
},
element {
o,
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,
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,
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
22,
23,
23,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
12,
13,
15,
25,
30,
21,
8,
9,
10,
14,
15,
45,
16,
21,
46,
11,
31,
32,
12,
33,
34,
13,
35,
36,
14,
37,
38,
39,
40,
41,
42,
43,
44,
16,
19,
21,
22,
23,
20,
22,
26,
25,
47,
24,
27,
48,
24,
49,
50,
28,
51,
52,
53,
54,
55,
56,
29,
57,
30,
58,
59
},
order {
single,
single,
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,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 16,
ltop 7,
lbottom 15,
right 19,
rtop 25,
rbottom 47,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 73007, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 81097, 10, -4 },
{ 87788, 10, -4 },
{ 82788, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 63301, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 2556, 10, -3 },
{ 23291, 10, -4 },
{ 3176, 10, -3 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 82386, 10, -4 },
{ 93954, 10, -4 },
{ 8531, 10, -3 }
},
y {
{ 6, 10, 0 },
{ -5, 10, -1 },
{ -14945, 10, -4 },
{ -15, 10, -1 },
{ 4, 10, 0 },
{ 1, 10, 0 },
{ -15, 10, -1 },
{ 3, 10, 0 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ 25, 10, -1 },
{ 55, 10, -1 },
{ 55, 10, -1 },
{ 15, 10, -1 },
{ 0, 10, 0 },
{ -5, 10, -1 },
{ -3, 10, 0 },
{ -45, 10, -1 },
{ 0, 10, 0 },
{ -5, 10, 0 },
{ -2, 10, 0 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ -45, 10, -1 },
{ -5, 10, -1 },
{ -5, 10, 0 },
{ -6, 10, 0 },
{ -933, 10, -4 },
{ -8364, 10, -4 },
{ -17024, 10, -4 },
{ 31077, 10, -4 },
{ 24174, 10, -4 },
{ 46077, 10, -4 },
{ 39174, 10, -4 },
{ 39174, 10, -4 },
{ 46077, 10, -4 },
{ 23923, 10, -4 },
{ 30826, 10, -4 },
{ 60826, 10, -4 },
{ 53923, 10, -4 },
{ 53923, 10, -4 },
{ 60826, 10, -4 },
{ 16077, 10, -4 },
{ 9174, 10, -4 },
{ 131, 10, -2 },
{ -181, 10, -2 },
{ 62, 10, -2 },
{ -319, 10, -2 },
{ -319, 10, -2 },
{ -481, 10, -2 },
{ -44631, 10, -4 },
{ -531, 10, -2 },
{ -55369, 10, -4 },
{ -6, 10, 0 },
{ -662, 10, -2 },
{ -6, 10, 0 },
{ 5132, 10, -4 },
{ -7716, 10, -4 },
{ -22688, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
17,
17,
18,
18,
20,
23,
25,
28,
29
},
aid2 {
25,
30,
22,
23,
20,
22,
24,
24,
28,
29,
30
}
}
}
}
}
},
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 { 603, 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 5
},
{
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 '00000371E07B38000000000000000000000000000001200000003C40
0000000000000001C000001E00100000000C0CE19806320483C004408802AD52D0008208002422
000888818E0CC80E663284F53B973928E4D61198A9C79888C08EC0000200001000008000040000
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)-2-(2-furyl)-1-(3-morpholinopropylcarbamoyl)vinyl]-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-[3-(4-morpholinyl)propylamino]-3-ox
oprop-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)-1-(furan-2-yl)-3-(3-morpholin-4-ylpro
pylamino)-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)-1-(furan-2-yl)-3-(3-morpholin-4-ylpropylamino)-3-ox
oprop-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-(3-morpholin-4-ylpropylamino)-3-ox
idanylidene-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)-2-(2-furyl)-1-(3-morpholinopropylcarbamoyl)vinyl]-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/C23H29N3O4/c1-17-6-7-19(15-18(17)2)22(27)25-21(16
-20-5-3-12-30-20)23(28)24-8-4-9-26-10-13-29-14-11-26/h3,5-7,12,15-16H,4,8-11,1
3-14H2,1-2H3,(H,24,28)(H,25,27)/b21-16-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ABTQBSRACOOSFL-PGMHBOJBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 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 "411.21580641"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H29N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "411.5"
},
{
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)NCCCN3CCOCC3)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)NCCCN3CCOCC3)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 { 838, 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 "411.21580641"
}
},
count {
heavy-atom 30,
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
}
}
}