PC-Compounds ::= {
{
id {
id cid 43072701
},
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,
60,
61
},
element {
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
24,
25,
25,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31
},
aid2 {
18,
24,
7,
8,
12,
14,
18,
22,
16,
23,
24,
23,
26,
9,
32,
33,
10,
34,
35,
11,
36,
37,
11,
38,
39,
40,
41,
13,
15,
14,
17,
42,
43,
19,
44,
18,
21,
45,
20,
46,
20,
47,
48,
49,
50,
51,
52,
53,
54,
27,
25,
26,
28,
29,
55,
56,
57,
30,
58,
31,
59,
31,
60,
61
},
order {
double,
double,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 5,
top 18,
bottom 21,
below 45,
parity any,
type tetrahedral
}
},
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,
60,
61
},
conformers {
{
x {
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 107282, 10, -4 },
{ 81301, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 115942, 10, -4 },
{ 98622, 10, -4 },
{ 115942, 10, -4 },
{ 98622, 10, -4 },
{ 107282, 10, -4 },
{ 107282, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 115942, 10, -4 },
{ 63981, 10, -4 },
{ 98622, 10, -4 },
{ 72641, 10, -4 },
{ 115942, 10, -4 },
{ 107282, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 118063, 10, -4 },
{ 122048, 10, -4 },
{ 92516, 10, -4 },
{ 96501, 10, -4 },
{ 122048, 10, -4 },
{ 118063, 10, -4 },
{ 96501, 10, -4 },
{ 92516, 10, -4 },
{ 111267, 10, -4 },
{ 103297, 10, -4 },
{ 93947, 10, -4 },
{ 85976, 10, -4 },
{ 121312, 10, -4 },
{ 58612, 10, -4 },
{ 93252, 10, -4 },
{ 121312, 10, -4 },
{ 107282, 10, -4 },
{ 57781, 10, -4 },
{ 63981, 10, -4 },
{ 70181, 10, -4 },
{ 75101, 10, -4 },
{ 81301, 10, -4 },
{ 87501, 10, -4 },
{ 67081, 10, -4 },
{ 6935, 10, -3 },
{ 60881, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ 5, 10, -1 },
{ -2, 10, 0 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ -10347, 10, -4 },
{ 10347, 10, -4 },
{ -5208, 10, -4 },
{ 5208, 10, -4 },
{ 4174, 10, -4 },
{ 11077, 10, -4 },
{ 11077, 10, -4 },
{ 4174, 10, -4 },
{ 18923, 10, -4 },
{ 25826, 10, -4 },
{ 25826, 10, -4 },
{ 18923, 10, -4 },
{ 2975, 10, -3 },
{ 2975, 10, -3 },
{ -251, 10, -4 },
{ -251, 10, -4 },
{ -69, 10, -2 },
{ -131, 10, -2 },
{ -231, 10, -2 },
{ -231, 10, -2 },
{ -312, 10, -2 },
{ -2, 10, 0 },
{ -262, 10, -2 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -262, 10, -2 },
{ -2, 10, 0 },
{ 4631, 10, -4 },
{ 131, 10, -2 },
{ 15369, 10, -4 },
{ -16546, 10, -4 },
{ 16546, 10, -4 },
{ -8329, 10, -4 },
{ 8329, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
12,
12,
13,
15,
16,
17,
19,
24,
25,
25,
26,
28,
29,
30
},
aid2 {
23,
24,
23,
26,
13,
15,
17,
19,
21,
20,
20,
25,
26,
28,
29,
30,
31,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 687, 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 0
},
{
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 '00000371E07BB0000000000000000000000000000000000000003C60
81000000000000814000001E00000000000C28C1980433C083000000A802277274008200012502
000988019864C808603AC0DDB1942188608600C8C9C71888008E00000000000200000000000000
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-(2-methyl-4-oxo-quinazolin-3-yl)-N-[[2-(1-piper
idyl)phenyl]methyl]propanamide"
},
{
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-(2-methyl-4-oxo-3-quinazolinyl)-N-[[2-(1-piperi
dinyl)phenyl]methyl]propanamide"
},
{
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-(2-methyl-4-oxoquinazolin-3-yl)-N
-[(2-piperidin-1-ylphenyl)methyl]propanamide"
},
{
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-(2-methyl-4-oxoquinazolin-3-yl)-N-[(2-piperidin
-1-ylphenyl)methyl]propanamide"
},
{
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-(2-methyl-4-oxidanylidene-quinazolin-3-yl)-N-[(
2-piperidin-1-ylphenyl)methyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(4-keto-2-methyl-quinazolin-3-yl)-N-methyl-N-(2-piperidi
nobenzyl)propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C25H30N4O2/c1-18(29-19(2)26-22-13-7-6-12-21(22)25
(29)31)24(30)27(3)17-20-11-5-8-14-23(20)28-15-9-4-10-16-28/h5-8,11-14,18H,4,9-
10,15-17H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "SWXBQHATKZVBPL-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 { 33, 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 "418.23687621"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C25H30N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "418.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=NC2=CC=CC=C2C(=O)N1C(C)C(=O)N(C)CC3=CC=CC=C3N4CCCCC4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=NC2=CC=CC=C2C(=O)N1C(C)C(=O)N(C)CC3=CC=CC=C3N4CCCCC4"
},
{
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 { 562, 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 "418.23687621"
}
},
count {
heavy-atom 31,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}