PC-Compounds ::= {
{
id {
id cid 69897113
},
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
},
element {
o,
o,
o,
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,
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,
4,
4,
5,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
18,
18,
19,
19,
20,
20,
21,
21,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29
},
aid2 {
22,
7,
7,
8,
9,
11,
17,
18,
43,
17,
22,
23,
10,
30,
31,
12,
32,
33,
13,
34,
35,
14,
36,
37,
15,
38,
39,
14,
16,
40,
17,
41,
42,
19,
20,
21,
23,
24,
44,
25,
45,
22,
26,
28,
27,
46,
27,
47,
29,
48,
49,
29,
50,
51
},
order {
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
double,
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,
45,
46,
47,
48,
49,
50,
51
},
conformers {
{
x {
{ 4666, 10, -3 },
{ 20574, 10, -4 },
{ 37894, 10, -4 },
{ 89962, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 29176, 10, -4 },
{ 98622, 10, -4 },
{ 81301, 10, -4 },
{ 107282, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 107282, 10, -4 },
{ 98622, 10, -4 },
{ 63981, 10, -4 },
{ 115942, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 124603, 10, -4 },
{ 115942, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 133263, 10, -4 },
{ 124603, 10, -4 },
{ 29061, 10, -4 },
{ 133263, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 94637, 10, -4 },
{ 102607, 10, -4 },
{ 77316, 10, -4 },
{ 85287, 10, -4 },
{ 109403, 10, -4 },
{ 113388, 10, -4 },
{ 87841, 10, -4 },
{ 83856, 10, -4 },
{ 76626, 10, -4 },
{ 68656, 10, -4 },
{ 98622, 10, -4 },
{ 59996, 10, -4 },
{ 67966, 10, -4 },
{ 4666, 10, -3 },
{ 124603, 10, -4 },
{ 110573, 10, -4 },
{ 138632, 10, -4 },
{ 124603, 10, -4 },
{ 29132, 10, -4 },
{ 138632, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ 20223, 10, -4 },
{ -25223, 10, -4 },
{ -25023, 10, -4 },
{ -4777, 10, -4 },
{ -9777, 10, -4 },
{ 5223, 10, -4 },
{ -20123, 10, -4 },
{ -9777, 10, -4 },
{ -9777, 10, -4 },
{ -4777, 10, -4 },
{ 5223, 10, -4 },
{ -4777, 10, -4 },
{ 5223, 10, -4 },
{ 10223, 10, -4 },
{ -9777, 10, -4 },
{ 10223, 10, -4 },
{ -4777, 10, -4 },
{ -4777, 10, -4 },
{ 5223, 10, -4 },
{ 20223, 10, -4 },
{ 5223, 10, -4 },
{ 10223, 10, -4 },
{ -10124, 10, -4 },
{ 10223, 10, -4 },
{ 25223, 10, -4 },
{ 1057, 10, -3 },
{ 20223, 10, -4 },
{ -4985, 10, -4 },
{ 5431, 10, -4 },
{ -14527, 10, -4 },
{ -14527, 10, -4 },
{ -14527, 10, -4 },
{ -14527, 10, -4 },
{ -10603, 10, -4 },
{ -3701, 10, -4 },
{ 11049, 10, -4 },
{ 4146, 10, -4 },
{ -28, 10, -4 },
{ -28, 10, -4 },
{ 16423, 10, -4 },
{ -14527, 10, -4 },
{ -14527, 10, -4 },
{ -15977, 10, -4 },
{ -977, 10, -4 },
{ 23323, 10, -4 },
{ 7123, 10, -4 },
{ 31423, 10, -4 },
{ 16769, 10, -4 },
{ 23323, 10, -4 },
{ -8106, 10, -4 },
{ 8552, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
16,
16,
18,
18,
19,
20,
21,
21,
23,
24,
25,
26,
28
},
aid2 {
17,
18,
17,
22,
19,
20,
21,
23,
24,
25,
22,
26,
28,
27,
27,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 678, 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 4
},
{
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 5
},
{
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 '00000371E07BB0000000000000000000000000000000000000003060
81000000000000814000001E00140000000C08C1980431C083D04000A902277277008200012502
002988013874CA08603AC0DD91942188609080C8C9C71C88808E00000040000200200000008000
040040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "8-nitro-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]
-1H-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 "8-nitro-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]
-1H-quinazolin-4-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "8-nitro-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)
propyl]-1H-quinazolin-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 "8-nitro-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]
-1H-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 "8-nitro-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]
-1H-quinazolin-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 "8-nitro-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]
-1H-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/C22H22N4O3/c27-22-18-8-4-9-19(26(28)29)21(18)23-2
0(24-22)10-5-13-25-14-11-17(12-15-25)16-6-2-1-3-7-16/h1-4,6-9,11H,5,10,12-15H2
,(H,23,24,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VEMRGAVKNUPPDP-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 { 27, 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 "390.16919058"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H22N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "390.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CN(CC=C1C2=CC=CC=C2)CCCC3=NC(=O)C4=C(N3)C(=CC=C4)[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 "C1CN(CC=C1C2=CC=CC=C2)CCCC3=NC(=O)C4=C(N3)C(=CC=C4)[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 { 905, 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 "390.16919058"
}
},
count {
heavy-atom 29,
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
}
}
}