PC-Compounds ::= {
{
id {
id cid 24532541
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 3,
value -1
},
{
aid 9,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
10,
10,
10,
12,
12,
12,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
20,
20,
21,
21,
22,
23,
23,
24,
25,
25,
26,
27,
27,
27
},
aid2 {
13,
19,
9,
9,
10,
13,
17,
11,
14,
30,
11,
19,
16,
27,
39,
22,
11,
28,
29,
13,
16,
18,
15,
20,
19,
23,
21,
31,
32,
33,
22,
34,
25,
35,
24,
36,
24,
26,
37,
38,
26,
40,
41,
42,
43,
44
},
order {
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 81301, 10, -4 },
{ 4666, 10, -3 },
{ 107282, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 98622, 10, -4 },
{ 98622, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 98622, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 107282, 10, -4 },
{ 98622, 10, -4 },
{ 29061, 10, -4 },
{ 107282, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 107282, 10, -4 },
{ 59996, 10, -4 },
{ 67966, 10, -4 },
{ 4666, 10, -3 },
{ 78841, 10, -4 },
{ 72641, 10, -4 },
{ 66441, 10, -4 },
{ 84592, 10, -4 },
{ 29132, 10, -4 },
{ 112651, 10, -4 },
{ 29132, 10, -4 },
{ 112651, 10, -4 },
{ 93252, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 104182, 10, -4 },
{ 112651, 10, -4 },
{ 110382, 10, -4 }
},
y {
{ -2, 10, 0 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ -2, 10, 0 },
{ 2, 10, 0 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ -10347, 10, -4 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 10347, 10, -4 },
{ 5, 10, -1 },
{ -5208, 10, -4 },
{ 5208, 10, -4 },
{ -25, 10, -1 },
{ -1475, 10, -3 },
{ -1475, 10, -3 },
{ -162, 10, -2 },
{ 5, 10, -1 },
{ 112, 10, -2 },
{ 5, 10, -1 },
{ 81, 10, -2 },
{ -16546, 10, -4 },
{ -81, 10, -2 },
{ 16546, 10, -4 },
{ 81, 10, -2 },
{ -231, 10, -2 },
{ -8329, 10, -4 },
{ 8329, 10, -4 },
{ -30369, 10, -4 },
{ -281, 10, -2 },
{ -19631, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
12,
12,
14,
14,
15,
15,
16,
18,
20,
21,
22,
23,
25
},
aid2 {
11,
14,
11,
19,
16,
18,
15,
20,
19,
23,
21,
22,
25,
24,
24,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 632, 10, 0 }
},
{
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 5
},
{
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 2
},
{
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 4
},
{
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
80000000000000814000001E00140000000C08C1980433C083D04000A902277277008200012502
002988811864CA08603AC0DD91942188609600C8C9C71C88008E00008040000200000001008000
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 "N-methyl-2-(methylamino)-5-nitro-N-[(4-oxo-1H-quinazolin-2
-yl)methyl]benzamide"
},
{
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 "N-methyl-2-(methylamino)-5-nitro-N-[(4-oxo-1H-quinazolin-2
-yl)methyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-methyl-2-(methylamino)-5-nitro-N-[(4-oxo-1
H-quinazolin-2-yl)methyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-methyl-2-(methylamino)-5-nitro-N-[(4-oxo-1H-quinazolin-2
-yl)methyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-methyl-2-(methylamino)-5-nitro-N-[(4-oxidanylidene-1H-qu
inazolin-2-yl)methyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(4-keto-1H-quinazolin-2-yl)methyl]-N-methyl-2-(methylam
ino)-5-nitro-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C18H17N5O4/c1-19-14-8-7-11(23(26)27)9-13(14)18(25
)22(2)10-16-20-15-6-4-3-5-12(15)17(24)21-16/h3-9,19H,10H2,1-2H3,(H,20,21,24)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XCMMRUOPTFAFGP-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 22, 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 "367.12805404"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H17N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "367.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CNC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)N(C)CC2=NC(=O)C3=CC=CC=C
3N2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CNC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)N(C)CC2=NC(=O)C3=CC=CC=C
3N2"
},
{
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 { 12, 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 "367.12805404"
}
},
count {
heavy-atom 27,
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
}
}
}