PC-Compounds ::= {
{
id {
id cid 27750709
},
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
},
element {
o,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
8,
8,
9,
9,
10,
11,
11,
12,
12,
12,
13,
14,
14,
15,
16,
16,
18,
18,
19,
19,
21,
21,
22,
23
},
aid2 {
8,
16,
10,
16,
20,
9,
17,
26,
17,
20,
7,
17,
35,
22,
10,
13,
11,
18,
14,
19,
20,
13,
15,
22,
24,
15,
25,
27,
28,
29,
21,
30,
23,
31,
23,
32,
33,
34
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 7,
ltop -1,
lbottom 6,
right 22,
rtop 33,
rbottom 12,
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
},
conformers {
{
x {
{ 97332, 10, -4 },
{ 83393, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 38, 10, -1 },
{ 81301, 10, -4 },
{ 38, 10, -1 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 93281, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 4666, 10, -3 },
{ 2, 10, 0 },
{ 81301, 10, -4 },
{ 2, 10, 0 },
{ 95331, 10, -4 },
{ 67272, 10, -4 },
{ 4666, 10, -3 },
{ 67272, 10, -4 },
{ 91993, 10, -4 },
{ 99177, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 86671, 10, -4 },
{ 14643, 10, -4 },
{ 63981, 10, -4 }
},
y {
{ -26296, 10, -4 },
{ -34344, 10, -4 },
{ 35374, 10, -4 },
{ 5374, 10, -4 },
{ 20374, 10, -4 },
{ 5374, 10, -4 },
{ 10374, 10, -4 },
{ -19626, 10, -4 },
{ 10374, 10, -4 },
{ -24626, 10, -4 },
{ 20374, 10, -4 },
{ -4626, 10, -4 },
{ -9626, 10, -4 },
{ -19626, 10, -4 },
{ -9626, 10, -4 },
{ -35374, 10, -4 },
{ 10374, 10, -4 },
{ 5028, 10, -4 },
{ 25721, 10, -4 },
{ 25374, 10, -4 },
{ 10166, 10, -4 },
{ 5374, 10, -4 },
{ 20582, 10, -4 },
{ -6526, 10, -4 },
{ -22726, 10, -4 },
{ -826, 10, -4 },
{ -6526, 10, -4 },
{ -41439, 10, -4 },
{ -37292, 10, -4 },
{ -1172, 10, -4 },
{ 31921, 10, -4 },
{ 7046, 10, -4 },
{ 8474, 10, -4 },
{ 23703, 10, -4 },
{ -826, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
8,
8,
9,
9,
10,
11,
11,
12,
12,
14,
18,
19,
21
},
aid2 {
9,
17,
17,
20,
10,
13,
11,
18,
14,
19,
20,
13,
15,
15,
21,
23,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 522, 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 3
},
{
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 '00000371C07BB0000000000000000000000000000001200000003060
80000000000048814000001E00180000000C0CC1980731CE82E20400A802357374009208012522
000D880126ECD89D26BAC4FD9BA431AA74D8134EE9E798C8108E20000100000240004000020000
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 "2-[(2Z)-2-(1,3-benzodioxol-5-ylmethylene)hydrazino]-1H-qui
nazolin-4-one"
},
{
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 "2-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1H-
quinazolin-4-one"
},
{
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 "2-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazin
yl]-1H-quinazolin-4-one"
},
{
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 "2-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1H-
quinazolin-4-one"
},
{
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 "2-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1H-
quinazolin-4-one"
},
{
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 "2-[(N'Z)-N'-piperonylidenehydrazino]-1H-quinazolin-4-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H12N4O3/c21-15-11-3-1-2-4-12(11)18-16(19-15)20
-17-8-10-5-6-13-14(7-10)23-9-22-13/h1-8H,9H2,(H2,18,19,20,21)/b17-8-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WKFVLJNBVDIFND-IUXPMGMMSA-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 "308.09094026"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H12N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "308.29"
},
{
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=NNC3=NC(=O)C4=CC=CC=C4N3"
},
{
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\NC3=NC(=O)C4=CC=CC=C4N3"
},
{
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 { 843, 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 "308.09094026"
}
},
count {
heavy-atom 23,
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
}
}
}