PC-Compounds ::= {
{
id {
id cid 56642846
},
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
},
element {
o,
o,
o,
o,
o,
n,
n,
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,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 4,
value -1
},
{
aid 9,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
6,
6,
6,
7,
7,
8,
8,
9,
10,
11,
11,
11,
12,
13,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
25,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35
},
aid2 {
10,
15,
14,
22,
9,
9,
7,
12,
14,
18,
36,
12,
13,
25,
28,
13,
14,
17,
15,
19,
37,
38,
18,
20,
22,
23,
39,
40,
24,
41,
21,
42,
26,
27,
25,
24,
43,
44,
26,
45,
46,
47,
48,
29,
32,
30,
31,
33,
49,
34,
50,
51,
52,
53,
35,
54,
35,
55,
56
},
order {
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 10,
ltop -1,
lbottom 1,
right 28,
rtop 29,
rbottom 32,
parity same,
type planar
},
planar {
left 16,
ltop 20,
lbottom 22,
right 18,
rtop 7,
rbottom 40,
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,
49,
50,
51,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 89962, 10, -4 },
{ 115942, 10, -4 },
{ 107282, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 107282, 10, -4 },
{ 72641, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 29061, 10, -4 },
{ 72641, 10, -4 },
{ 29061, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 98622, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 63981, 10, -4 },
{ 66101, 10, -4 },
{ 70087, 10, -4 },
{ 29132, 10, -4 },
{ 72641, 10, -4 },
{ 29132, 10, -4 },
{ 75932, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 103991, 10, -4 },
{ 83762, 10, -4 },
{ 89962, 10, -4 },
{ 96162, 10, -4 },
{ 89962, 10, -4 },
{ 75932, 10, -4 },
{ 67081, 10, -4 },
{ 58612, 10, -4 },
{ 60881, 10, -4 },
{ 103991, 10, -4 },
{ 89962, 10, -4 },
{ 103991, 10, -4 }
},
y {
{ 1, 10, 0 },
{ -3, 10, 0 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ -15, 10, -1 },
{ -2, 10, 0 },
{ -0, 10, 0 },
{ -15, 10, -1 },
{ 15, 10, -1 },
{ -15, 10, -1 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ -0, 10, 0 },
{ -2, 10, 0 },
{ -20347, 10, -4 },
{ -15, 10, -1 },
{ 347, 10, -4 },
{ -3, 10, 0 },
{ -35, 10, -1 },
{ -15, 10, -1 },
{ -15208, 10, -4 },
{ -4792, 10, -4 },
{ -2, 10, 0 },
{ -3, 10, 0 },
{ -45, 10, -1 },
{ 25, 10, -1 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 45, 10, -1 },
{ 4, 10, 0 },
{ -262, 10, -2 },
{ -5826, 10, -4 },
{ 1077, 10, -4 },
{ -26546, 10, -4 },
{ -88, 10, -2 },
{ 6546, 10, -4 },
{ -331, 10, -2 },
{ -18329, 10, -4 },
{ -1671, 10, -4 },
{ -331, 10, -2 },
{ -45, 10, -1 },
{ -512, 10, -2 },
{ -45, 10, -1 },
{ 188, 10, -2 },
{ 431, 10, -2 },
{ 35369, 10, -4 },
{ 331, 10, -2 },
{ 24631, 10, -4 },
{ 269, 10, -2 },
{ 512, 10, -2 },
{ 431, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
8,
11,
11,
11,
13,
17,
19,
23,
29,
29,
30,
31,
33,
34
},
aid2 {
12,
14,
12,
13,
13,
14,
17,
19,
23,
24,
24,
30,
31,
33,
34,
35,
35
}
}
}
}
}
},
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 { 103, 10, 1 }
},
{
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 8
},
{
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 6
},
{
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 '00000371E07BB8000000000000000000000000000000000000003060
81000000000000814000001E001C0000000C0CE1980633C082724000A903A77677048200012402
003BA881B064D80A20BA80DD9184218860840098C9C71888808E00000000000200000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[[(E)-(3-methyl-5-nitro-6-oxo-cyclohexa-2,4-dien-1-ylide
ne)methyl]amino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one"
},
{
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 "3-[[(E)-(3-methyl-5-nitro-6-oxo-1-cyclohexa-2,4-dienyliden
e)methyl]amino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]-4-quinazolinone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[[(E)-(3-methyl-5-nitro-6-oxocyclohexa-2,4-dien-1
-ylidene)methyl]amino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinaz
olin-4-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[[(E)-(3-methyl-5-nitro-6-oxocyclohexa-2,4-dien-1-yliden
e)methyl]amino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[[(E)-(3-methyl-5-nitro-6-oxidanylidene-cyclohexa-2,4-di
en-1-ylidene)methyl]amino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazoli
n-4-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[[(E)-(6-keto-3-methyl-5-nitro-cyclohexa-2,4-dien-1-ylid
ene)methyl]amino]-2-[[(E)-1-phenylethylideneamino]oxymethyl]quinazolin-4-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C25H21N5O5/c1-16-12-19(24(31)22(13-16)30(33)34)14
-26-29-23(27-21-11-7-6-10-20(21)25(29)32)15-35-28-17(2)18-8-4-3-5-9-18/h3-14,2
6H,15H2,1-2H3/b19-14+,28-17+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BCHDLLBSMMXSNM-MZIQRCLZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 41, 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 "471.15426879"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C25H21N5O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "471.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CC(=CNN2C(=NC3=CC=CC=C3C2=O)CON=C(C)C4=CC=CC=C4)C(=O)C
(=C1)[N+](=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=C/C(=C\NN2C(=NC3=CC=CC=C3C2=O)CO/N=C(\C)/C4=CC=CC=C4)/
C(=O)C(=C1)[N+](=O)[O-]"
},
{
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 { 129, 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 "471.15426879"
}
},
count {
heavy-atom 35,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}