PC-Compounds ::= {
{
id {
id cid 56642970
},
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
},
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,
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,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
23,
23,
24,
24,
25,
26,
26,
27
},
aid2 {
10,
11,
15,
20,
16,
21,
22,
8,
9,
12,
7,
22,
46,
25,
10,
28,
29,
11,
30,
31,
32,
33,
34,
35,
13,
14,
17,
36,
18,
37,
16,
22,
38,
39,
40,
19,
41,
19,
42,
25,
21,
23,
24,
26,
43,
27,
44,
45,
27,
47,
48
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 2,
top 16,
bottom 22,
below 38,
parity any,
type tetrahedral
},
planar {
left 7,
ltop -1,
lbottom 6,
right 25,
rtop 19,
rbottom 45,
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
},
conformers {
{
x {
{ 141923, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 124603, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 133263, 10, -4 },
{ 124603, 10, -4 },
{ 141923, 10, -4 },
{ 133263, 10, -4 },
{ 115942, 10, -4 },
{ 115942, 10, -4 },
{ 107282, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 107282, 10, -4 },
{ 98622, 10, -4 },
{ 98622, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 89962, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 137248, 10, -4 },
{ 129278, 10, -4 },
{ 118497, 10, -4 },
{ 122482, 10, -4 },
{ 148029, 10, -4 },
{ 144044, 10, -4 },
{ 129278, 10, -4 },
{ 137248, 10, -4 },
{ 121312, 10, -4 },
{ 107282, 10, -4 },
{ 55321, 10, -4 },
{ 61426, 10, -4 },
{ 57441, 10, -4 },
{ 107282, 10, -4 },
{ 93252, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ -20173, 10, -4 },
{ 4827, 10, -4 },
{ 24827, 10, -4 },
{ -5173, 10, -4 },
{ -10173, 10, -4 },
{ 9827, 10, -4 },
{ 4827, 10, -4 },
{ -5173, 10, -4 },
{ -20173, 10, -4 },
{ -10173, 10, -4 },
{ -25173, 10, -4 },
{ -5173, 10, -4 },
{ 4827, 10, -4 },
{ -10173, 10, -4 },
{ 9827, 10, -4 },
{ 19827, 10, -4 },
{ 9827, 10, -4 },
{ -5173, 10, -4 },
{ 4827, 10, -4 },
{ 9827, 10, -4 },
{ 19827, 10, -4 },
{ 4827, 10, -4 },
{ 448, 10, -3 },
{ 25173, 10, -4 },
{ 9827, 10, -4 },
{ 9619, 10, -4 },
{ 20035, 10, -4 },
{ -424, 10, -4 },
{ -424, 10, -4 },
{ -19097, 10, -4 },
{ -25999, 10, -4 },
{ -1125, 10, -3 },
{ -4347, 10, -4 },
{ -29923, 10, -4 },
{ -29923, 10, -4 },
{ 7927, 10, -4 },
{ -16373, 10, -4 },
{ 3627, 10, -4 },
{ 1875, 10, -3 },
{ 25653, 10, -4 },
{ 16027, 10, -4 },
{ -8273, 10, -4 },
{ -172, 10, -3 },
{ 31373, 10, -4 },
{ 16027, 10, -4 },
{ 16027, 10, -4 },
{ 6498, 10, -4 },
{ 23156, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
13,
14,
15,
17,
18,
20,
20,
21,
23,
24,
26
},
aid2 {
13,
14,
17,
18,
22,
19,
19,
21,
23,
24,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 515, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B38000000000000000000000000000000000000003C68
81000000000000914000001E00180000000C1CE1980630C683620400A802357350029208002122
001A88016EEC980F26A6C4B19F87382AE6F811DAE80790C0000E08000000000040001000000000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(E)-(4-morpholinophenyl)methyleneamino]-2,3-dihydro-1,4
-benzodioxine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(E)-[4-(4-morpholinyl)phenyl]methylideneamino]-2,3-dihy
dro-1,4-benzodioxin-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(E)-(4-morpholin-4-ylphenyl)methylideneam
ino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]-2,3-dihyd
ro-1,4-benzodioxine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]-2,3-dihyd
ro-1,4-benzodioxine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(E)-(4-morpholinobenzylidene)amino]-2,3-dihydro-1,4-ben
zodioxin-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H21N3O4/c24-20(19-14-26-17-3-1-2-4-18(17)27-19
)22-21-13-15-5-7-16(8-6-15)23-9-11-25-12-10-23/h1-8,13,19H,9-12,14H2,(H,22,24)
/b21-13+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "QWWCJHYBLNESQU-FYJGNVAPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 24, 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 "367.15320616"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H21N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "367.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1COCCN1C2=CC=C(C=C2)C=NNC(=O)C3COC4=CC=CC=C4O3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1COCCN1C2=CC=C(C=C2)/C=N/NC(=O)C3COC4=CC=CC=C4O3"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 724, 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 "367.15320616"
}
},
count {
heavy-atom 27,
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
}
}
}