PC-Compounds ::= {
{
id {
id cid 56642883
},
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,
o,
o,
o,
o,
n,
n,
n,
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
},
charge {
{
aid 6,
value -1
},
{
aid 9,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
8,
8,
8,
9,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
16,
16,
17,
18,
19,
20,
20,
21,
21,
22,
22,
24,
25,
26,
26
},
aid2 {
14,
22,
15,
22,
24,
41,
23,
27,
42,
9,
9,
10,
23,
40,
17,
25,
12,
13,
28,
29,
23,
30,
31,
20,
21,
15,
18,
19,
17,
18,
25,
19,
32,
33,
24,
34,
26,
35,
36,
37,
27,
38,
27,
39
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 10,
ltop -1,
lbottom 8,
right 25,
rtop 16,
rbottom 38,
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 {
{ 112774, 10, -4 },
{ 112774, 10, -4 },
{ 25369, 10, -4 },
{ 77331, 10, -4 },
{ 25369, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 11861, 10, -3 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 66116, 10, -4 },
{ 62131, 10, -4 },
{ 53905, 10, -4 },
{ 5789, 10, -3 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 5672, 10, -3 },
{ 123219, 10, -4 },
{ 123219, 10, -4 },
{ 71962, 10, -4 },
{ 4269, 10, -3 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 }
},
y {
{ -20053, 10, -4 },
{ -36147, 10, -4 },
{ 219, 10, -2 },
{ 119, 10, -2 },
{ 419, 10, -2 },
{ -481, 10, -2 },
{ -331, 10, -2 },
{ -31, 10, -2 },
{ -381, 10, -2 },
{ -81, 10, -2 },
{ 219, 10, -2 },
{ 119, 10, -2 },
{ 269, 10, -2 },
{ -231, 10, -2 },
{ -331, 10, -2 },
{ -231, 10, -2 },
{ -331, 10, -2 },
{ -181, 10, -2 },
{ -381, 10, -2 },
{ 219, 10, -2 },
{ 369, 10, -2 },
{ -281, 10, -2 },
{ 69, 10, -2 },
{ 269, 10, -2 },
{ -181, 10, -2 },
{ 419, 10, -2 },
{ 369, 10, -2 },
{ 20823, 10, -4 },
{ 27726, 10, -4 },
{ 12977, 10, -4 },
{ 6074, 10, -4 },
{ -119, 10, -2 },
{ -443, 10, -2 },
{ 157, 10, -2 },
{ 4, 10, 0 },
{ -32247, 10, -4 },
{ -23953, 10, -4 },
{ -212, 10, -2 },
{ 481, 10, -2 },
{ -62, 10, -2 },
{ 25, 10, -1 },
{ 481, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
14,
14,
15,
16,
16,
17,
20,
21,
24,
26
},
aid2 {
20,
21,
15,
18,
19,
17,
18,
19,
24,
26,
27,
27
}
}
}
}
}
},
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 { 567, 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 8
},
{
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 3
},
{
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 '00000371C07B38000000000000000000000000000001200000003060
00000000000048014000001E001C0800000C0CC1980730CE80724600A902357353009208002022
003A880126EC9A1D26B286B19BA0702366D8190FF807B8D8B18E20400102000240004080020400
048000000000000000'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 "3-(3,4-dihydroxyphenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-
yl)methyleneamino]propanamide"
},
{
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 "3-(3,4-dihydroxyphenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-
yl)methylideneamino]propanamide"
},
{
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 "3-(3,4-dihydroxyphenyl)-N-[(E)-(6-nitro-1,3-
benzodioxol-5-yl)methylideneamino]propanamide"
},
{
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 "3-(3,4-dihydroxyphenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-
yl)methylideneamino]propanamide"
},
{
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 "3-[3,4-bis(oxidanyl)phenyl]-N-[(E)-(6-nitro-1,3-benzodioxo
l-5-yl)methylideneamino]propanamide"
},
{
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 "3-(3,4-dihydroxyphenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-
yl)methyleneamino]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H15N3O7/c21-13-3-1-10(5-14(13)22)2-4-17(23)19-
18-8-11-6-15-16(27-9-26-15)7-12(11)20(24)25/h1,3,5-8,21-22H,2,4,9H2,(H,19,23)/
b18-8+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JSDHSJVUINYUGH-QGMBQPNBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "373.09099983"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H15N3O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "373.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1OC2=C(O1)C=C(C(=C2)C=NNC(=O)CCC3=CC(=C(C=C3)O)O)[N+](=O)
[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1OC2=C(O1)C=C(C(=C2)/C=N/NC(=O)CCC3=CC(=C(C=C3)O)O)[N+](=
O)[O-]"
},
{
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 { 146, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "373.09099983"
}
},
count {
heavy-atom 27,
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
}
}
}