PC-Compounds ::= {
{
id {
id cid 46497555
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
6,
7,
7,
7,
8,
9,
9,
10,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
19,
20,
20,
21,
22,
22,
23,
23,
24,
25,
25,
25
},
aid2 {
4,
10,
19,
25,
11,
8,
6,
11,
34,
21,
8,
10,
11,
9,
12,
13,
14,
15,
26,
16,
27,
28,
29,
30,
18,
31,
18,
32,
19,
20,
21,
33,
22,
23,
35,
36,
24,
37,
24,
38,
39,
40,
41,
42
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 6,
ltop -1,
lbottom 5,
right 21,
rtop 17,
rbottom 36,
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
},
conformers {
{
x {
{ 58301, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 68301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 71391, 10, -4 },
{ 80902, 10, -4 },
{ 55211, 10, -4 },
{ 63301, 10, -4 },
{ 82981, 10, -4 },
{ 88334, 10, -4 },
{ 457, 10, -2 },
{ 92492, 10, -4 },
{ 97844, 10, -4 },
{ 45981, 10, -4 },
{ 99923, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 78374, 10, -4 },
{ 87044, 10, -4 },
{ 43785, 10, -4 },
{ 39804, 10, -4 },
{ 47616, 10, -4 },
{ 93781, 10, -4 },
{ 102452, 10, -4 },
{ 10582, 10, -3 },
{ 49272, 10, -4 },
{ 6001, 10, -3 },
{ 40611, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 37694, 10, -4 },
{ -17694, 10, -4 },
{ 7306, 10, -4 },
{ 37694, 10, -4 },
{ 7306, 10, -4 },
{ -2694, 10, -4 },
{ 22306, 10, -4 },
{ 28184, 10, -4 },
{ 25094, 10, -4 },
{ 28184, 10, -4 },
{ 12306, 10, -4 },
{ 15312, 10, -4 },
{ 31785, 10, -4 },
{ 25094, 10, -4 },
{ 12222, 10, -4 },
{ 28695, 10, -4 },
{ -17694, 10, -4 },
{ 18913, 10, -4 },
{ -22694, 10, -4 },
{ -22694, 10, -4 },
{ -7694, 10, -4 },
{ -32694, 10, -4 },
{ -32694, 10, -4 },
{ -37694, 10, -4 },
{ -22694, 10, -4 },
{ 11163, 10, -4 },
{ 37849, 10, -4 },
{ 3099, 10, -3 },
{ 23178, 10, -4 },
{ 19197, 10, -4 },
{ 6157, 10, -4 },
{ 32843, 10, -4 },
{ 16997, 10, -4 },
{ 10406, 10, -4 },
{ -19594, 10, -4 },
{ -4594, 10, -4 },
{ -35794, 10, -4 },
{ -35794, 10, -4 },
{ -43894, 10, -4 },
{ -17325, 10, -4 },
{ -25794, 10, -4 },
{ -28064, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
7,
7,
9,
9,
12,
13,
15,
16,
17,
17,
19,
20,
22,
23
},
aid2 {
4,
10,
8,
8,
10,
12,
13,
15,
16,
18,
18,
19,
20,
22,
23,
24,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 465, 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 1
},
{
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 '00000371E07B30000000000000000000000000000001600000003060
0000000000000001D000001E001C0000000C0CC19E06328690720400A903B57352009208002420
003A9821264CDA0C26BE8CF19B8031E066E81908E94798C8E08E00000000000800000000000000
100000000000000000'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-methoxyphenyl)methyleneamino]-5-methyl-3-phenyl-
isoxazole-4-carboxamide"
},
{
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)-(2-methoxyphenyl)methylideneamino]-5-methyl-3-pheny
l-4-isoxazolecarboxamide"
},
{
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)-(2-methoxyphenyl)methylideneamino]-5-
methyl-3-phenyl-1,2-oxazole-4-carboxamide"
},
{
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)-(2-methoxyphenyl)methylideneamino]-5-methyl-3-pheny
l-1,2-oxazole-4-carboxamide"
},
{
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)-(2-methoxyphenyl)methylideneamino]-5-methyl-3-pheny
l-1,2-oxazole-4-carboxamide"
},
{
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 "5-methyl-N-[(E)-o-anisylideneamino]-3-phenyl-isoxazole-4-c
arboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H17N3O3/c1-13-17(18(22-25-13)14-8-4-3-5-9-14)1
9(23)21-20-12-15-10-6-7-11-16(15)24-2/h3-12H,1-2H3,(H,21,23)/b20-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LGHFZQATRIBIQP-UDWIEESQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 33, 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 "335.12699141"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H17N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "335.4"
},
{
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(=NO1)C2=CC=CC=C2)C(=O)NN=CC3=CC=CC=C3OC"
},
{
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(=NO1)C2=CC=CC=C2)C(=O)N/N=C/C3=CC=CC=C3OC"
},
{
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 { 767, 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 "335.12699141"
}
},
count {
heavy-atom 25,
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
}
}
}