PC-Compounds ::= {
{
id {
id cid 27835644
},
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
},
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,
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
},
charge {
{
aid 2,
value -1
},
{
aid 7,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
8,
8,
8,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
21,
21,
23,
23,
23,
24,
24,
24,
26,
26,
27,
27,
29,
29,
30,
30,
31,
31,
32
},
aid2 {
20,
7,
7,
28,
13,
14,
16,
20,
23,
24,
22,
25,
26,
53,
25,
28,
11,
12,
15,
33,
13,
34,
35,
14,
36,
37,
38,
39,
40,
41,
42,
43,
44,
17,
18,
19,
20,
21,
45,
22,
46,
22,
47,
25,
48,
49,
50,
51,
52,
27,
29,
28,
30,
31,
54,
32,
55,
32,
56,
57
},
order {
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 81301, 10, -4 },
{ 107282, 10, -4 },
{ 89962, 10, -4 },
{ 4666, 10, -3 },
{ 98622, 10, -4 },
{ 72641, 10, -4 },
{ 98622, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 107282, 10, -4 },
{ 89962, 10, -4 },
{ 107282, 10, -4 },
{ 98622, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 107282, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 107282, 10, -4 },
{ 98622, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 93252, 10, -4 },
{ 83856, 10, -4 },
{ 87841, 10, -4 },
{ 109403, 10, -4 },
{ 113388, 10, -4 },
{ 87841, 10, -4 },
{ 83856, 10, -4 },
{ 113388, 10, -4 },
{ 109403, 10, -4 },
{ 92422, 10, -4 },
{ 98622, 10, -4 },
{ 104822, 10, -4 },
{ 112651, 10, -4 },
{ 84592, 10, -4 },
{ 112651, 10, -4 },
{ 59996, 10, -4 },
{ 67966, 10, -4 },
{ 78841, 10, -4 },
{ 72641, 10, -4 },
{ 66441, 10, -4 },
{ 4666, 10, -3 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ -75, 10, -2 },
{ 375, 10, -2 },
{ 375, 10, -2 },
{ 325, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ 325, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ -275, 10, -2 },
{ -225, 10, -2 },
{ -225, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ -375, 10, -2 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 225, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ 175, 10, -2 },
{ 225, 10, -2 },
{ 2153, 10, -4 },
{ 22847, 10, -4 },
{ 7292, 10, -4 },
{ 17708, 10, -4 },
{ -306, 10, -2 },
{ -21423, 10, -4 },
{ -28326, 10, -4 },
{ -28326, 10, -4 },
{ -21423, 10, -4 },
{ -6674, 10, -4 },
{ -13577, 10, -4 },
{ -13577, 10, -4 },
{ -6674, 10, -4 },
{ -375, 10, -2 },
{ -437, 10, -2 },
{ -375, 10, -2 },
{ 44, 10, -2 },
{ 206, 10, -2 },
{ 206, 10, -2 },
{ -2249, 10, -4 },
{ -2249, 10, -4 },
{ 175, 10, -2 },
{ 237, 10, -2 },
{ 175, 10, -2 },
{ -37, 10, -2 },
{ -4046, 10, -4 },
{ 29046, 10, -4 },
{ 4171, 10, -4 },
{ 20829, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
16,
16,
17,
18,
19,
21,
26,
26,
27,
27,
29,
30,
31
},
aid2 {
25,
26,
25,
28,
17,
18,
19,
21,
22,
22,
27,
29,
28,
30,
31,
32,
32
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 758, 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 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 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 '00000371E07BB8000000000000000000000000000000000000003C60
81000000000000814000001E00140000000D08C1980433C083D04000A902277277008200012502
002988011864CA08603AC0DD91942188609600C8C9C71C88008E00008040000200000001008000
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-(4-methyl-1-piperidyl)-5-nitro-N-[(4-oxo-1H-qui
nazolin-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-(4-methyl-1-piperidinyl)-5-nitro-N-[(4-oxo-1H-q
uinazolin-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-(4-methylpiperidin-1-yl)-5-nitro-N-[(4-oxo-1H-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-(4-methylpiperidin-1-yl)-5-nitro-N-[(4-oxo-1H-q
uinazolin-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-(4-methylpiperidin-1-yl)-5-nitro-N-[(4-oxidanyl
idene-1H-quinazolin-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-(4-methyl
piperidino)-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/C23H25N5O4/c1-15-9-11-27(12-10-15)20-8-7-16(28(31
)32)13-18(20)23(30)26(2)14-21-24-19-6-4-3-5-17(19)22(29)25-21/h3-8,13,15H,9-12
,14H2,1-2H3,(H,24,25,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "PXNFIFIWVVEGHJ-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 { 31, 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 "435.19065430"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H25N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "435.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1CCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N(C)CC3=NC(=O)C
4=CC=CC=C4N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1CCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N(C)CC3=NC(=O)C
4=CC=CC=C4N3"
},
{
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 { 111, 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 "435.19065430"
}
},
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
}
}
}