PC-Compounds ::= {
{
id {
id cid 16721055
},
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,
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
},
charge {
{
aid 5,
value -1
},
{
aid 9,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
6,
7,
7,
7,
8,
8,
9,
10,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
25,
27,
27,
28,
29,
30,
31,
32,
32
},
aid2 {
14,
27,
32,
29,
32,
26,
9,
9,
8,
24,
54,
26,
55,
28,
12,
15,
16,
17,
13,
18,
19,
20,
14,
21,
14,
22,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
23,
51,
23,
52,
24,
53,
26,
28,
30,
29,
30,
31,
31,
56,
57,
58,
59
},
order {
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single
}
},
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 },
{ 107404, 10, -4 },
{ 107404, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 55981, 10, -4 },
{ 35981, 10, -4 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 2366, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 113241, 10, -4 },
{ 52181, 10, -4 },
{ 45981, 10, -4 },
{ 39781, 10, -4 },
{ 55981, 10, -4 },
{ 62181, 10, -4 },
{ 55981, 10, -4 },
{ 35981, 10, -4 },
{ 29781, 10, -4 },
{ 35981, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 28291, 10, -4 },
{ 3676, 10, -3 },
{ 3903, 10, -3 },
{ 2903, 10, -3 },
{ 2056, 10, -3 },
{ 18291, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 68671, 10, -4 },
{ 57932, 10, -4 },
{ 77331, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 117849, 10, -4 },
{ 117849, 10, -4 }
},
y {
{ 275, 10, -2 },
{ -19453, 10, -4 },
{ -35547, 10, -4 },
{ -225, 10, -2 },
{ -475, 10, -2 },
{ -325, 10, -2 },
{ -25, 10, -2 },
{ -75, 10, -2 },
{ -375, 10, -2 },
{ 375, 10, -2 },
{ 75, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 225, 10, -2 },
{ 475, 10, -2 },
{ 375, 10, -2 },
{ 375, 10, -2 },
{ 25, 10, -2 },
{ -116, 10, -3 },
{ 1616, 10, -3 },
{ 225, 10, -2 },
{ 75, 10, -2 },
{ 125, 10, -2 },
{ 75, 10, -2 },
{ -225, 10, -2 },
{ -175, 10, -2 },
{ -225, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -175, 10, -2 },
{ -375, 10, -2 },
{ -275, 10, -2 },
{ 475, 10, -2 },
{ 537, 10, -2 },
{ 475, 10, -2 },
{ 313, 10, -2 },
{ 375, 10, -2 },
{ 437, 10, -2 },
{ 437, 10, -2 },
{ 375, 10, -2 },
{ 313, 10, -2 },
{ 7869, 10, -4 },
{ -6, 10, -2 },
{ -2869, 10, -4 },
{ -426, 10, -3 },
{ -653, 10, -3 },
{ 194, 10, -3 },
{ 1926, 10, -3 },
{ 2153, 10, -3 },
{ 1306, 10, -3 },
{ 256, 10, -2 },
{ 13, 10, -2 },
{ 106, 10, -2 },
{ -56, 10, -2 },
{ -44, 10, -2 },
{ -113, 10, -2 },
{ -437, 10, -2 },
{ -31647, 10, -4 },
{ -23353, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
25,
25,
27,
27,
28,
29
},
aid2 {
28,
30,
29,
30,
31,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.07.16"
},
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 { 849, 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 7
},
{
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 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 '00000371E07B38000000000000000000000000000001200000003040
00000000000048010000001E001C0000000E0CC1980732CE807244008902A55653008208002422
0232A88106ECCA1D263A84F59BA031A266C0190EE9C7BADC51CF20400102000240004080020400
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 "N
'-[(3,5-ditert-butyl-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]-6-nitro-1,3-be
nzodioxole-5-carbohydrazide"
},
{
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
'-[(3,5-ditert-butyl-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-6-nitro-1,3-ben
zodioxole-5-carbohydrazide"
},
{
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'-[(3,5-ditert-butyl-4-oxocyclohexa-2,
5-dien-1-ylidene)methyl]-6-nitro-1,3-benzodioxole-5-carbohydrazide"
},
{
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
'-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-6-nitro-1,3-ben
zodioxole-5-carbohydrazide"
},
{
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
'-[(3,5-ditert-butyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]-6-ni
tro-1,3-benzodioxole-5-carbohydrazide"
},
{
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
'-[(3,5-ditert-butyl-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]-6-nitro-1,3-b
enzodioxole-5-carbohydrazide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H27N3O6/c1-22(2,3)15-7-13(8-16(20(15)27)23(4,5
)6)11-24-25-21(28)14-9-18-19(32-12-31-18)10-17(14)26(29)30/h7-11,24H,12H2,1-6H
3,(H,25,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YLCSFBMOLIJBHG-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 5, 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 "441.18998559"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H27N3O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "441.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)C1=CC(=CNNC(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCO3)C=C(
C1=O)C(C)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)C1=CC(=CNNC(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCO3)C=C(
C1=O)C(C)(C)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 { 123, 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 "441.18998559"
}
},
count {
heavy-atom 32,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}