PC-Compounds ::= {
{
id {
id cid 56951852
},
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
},
element {
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,
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,
11,
11,
12,
12,
12,
13,
13,
13,
15,
15,
15,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
16,
28,
8,
9,
12,
10,
11,
13,
14,
16,
19,
14,
17,
28,
30,
31,
10,
32,
33,
11,
34,
35,
36,
37,
38,
39,
14,
40,
41,
15,
42,
43,
44,
45,
46,
18,
18,
21,
20,
23,
24,
22,
47,
25,
48,
25,
28,
26,
49,
27,
50,
51,
29,
52,
29,
53,
54,
55,
56,
57,
58,
59,
60
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
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,
52,
53,
54,
55,
56,
57,
58,
59,
60
},
conformers {
{
x {
{ 72622, 10, -4 },
{ 37359, 10, -4 },
{ 89942, 10, -4 },
{ 89942, 10, -4 },
{ 81282, 10, -4 },
{ 72622, 10, -4 },
{ 28641, 10, -4 },
{ 98602, 10, -4 },
{ 81282, 10, -4 },
{ 98602, 10, -4 },
{ 81282, 10, -4 },
{ 89942, 10, -4 },
{ 89942, 10, -4 },
{ 81282, 10, -4 },
{ 98602, 10, -4 },
{ 72622, 10, -4 },
{ 63961, 10, -4 },
{ 63961, 10, -4 },
{ 89942, 10, -4 },
{ 55022, 10, -4 },
{ 55022, 10, -4 },
{ 45961, 10, -4 },
{ 89942, 10, -4 },
{ 98602, 10, -4 },
{ 45961, 10, -4 },
{ 98602, 10, -4 },
{ 107263, 10, -4 },
{ 3732, 10, -3 },
{ 107263, 10, -4 },
{ 2, 10, 0 },
{ 28602, 10, -4 },
{ 100723, 10, -4 },
{ 104708, 10, -4 },
{ 75176, 10, -4 },
{ 79161, 10, -4 },
{ 104708, 10, -4 },
{ 100723, 10, -4 },
{ 79161, 10, -4 },
{ 75176, 10, -4 },
{ 92063, 10, -4 },
{ 96048, 10, -4 },
{ 87822, 10, -4 },
{ 83836, 10, -4 },
{ 101702, 10, -4 },
{ 103972, 10, -4 },
{ 95502, 10, -4 },
{ 55094, 10, -4 },
{ 55094, 10, -4 },
{ 84573, 10, -4 },
{ 98602, 10, -4 },
{ 40604, 10, -4 },
{ 98602, 10, -4 },
{ 112632, 10, -4 },
{ 112632, 10, -4 },
{ 16879, 10, -4 },
{ 14643, 10, -4 },
{ 23121, 10, -4 },
{ 34802, 10, -4 },
{ 28578, 10, -4 },
{ 22402, 10, -4 }
},
y {
{ -35, 10, -1 },
{ -35241, 10, -4 },
{ 5, 10, -1 },
{ 25, 10, -1 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ -20275, 10, -4 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ -5, 10, -1 },
{ 35, 10, -1 },
{ -1, 10, 0 },
{ 4, 10, 0 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ -25347, 10, -4 },
{ -4653, 10, -4 },
{ -20208, 10, -4 },
{ -35, 10, -1 },
{ -2, 10, 0 },
{ -9792, 10, -4 },
{ -4, 10, 0 },
{ -25, 10, -1 },
{ -25242, 10, -4 },
{ -35, 10, -1 },
{ -25308, 10, -4 },
{ -10275, 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 },
{ -10826, 10, -4 },
{ -3923, 10, -4 },
{ 40826, 10, -4 },
{ 33923, 10, -4 },
{ 34631, 10, -4 },
{ 431, 10, -2 },
{ 45369, 10, -4 },
{ -31546, 10, -4 },
{ 1546, 10, -4 },
{ -381, 10, -2 },
{ -138, 10, -2 },
{ -6671, 10, -4 },
{ -462, 10, -2 },
{ -219, 10, -2 },
{ -381, 10, -2 },
{ -19951, 10, -4 },
{ -28429, 10, -4 },
{ -30666, 10, -4 },
{ -10251, 10, -4 },
{ -4075, 10, -4 },
{ -10299, 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,
17,
17,
18,
19,
19,
20,
21,
22,
23,
24,
26,
27
},
aid2 {
14,
16,
14,
17,
18,
18,
21,
20,
23,
24,
22,
25,
25,
26,
27,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 68, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371E07BB0000000000000000000000000000000000000003C60
81000000000000814000001E00000000000C08C1980433C083000000A802277274008200012502
000988011864C808603AC0DD91942188608600C8C9C7188B409E08000200000200001000040000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(4-ethylpiperazin-1-yl)methyl]-N,N-dimethyl-4-oxo-3-phe
nyl-quinazoline-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(4-ethyl-1-piperazinyl)methyl]-N,N-dimethyl-4-oxo-3-phe
nyl-6-quinazolinecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(4-ethylpiperazin-1-yl)methyl]-N,N-dimeth
yl-4-oxo-3-phenylquinazoline-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(4-ethylpiperazin-1-yl)methyl]-N,N-dimethyl-4-oxo-3-phe
nylquinazoline-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(4-ethylpiperazin-1-yl)methyl]-N,N-dimethyl-4-oxidanyli
dene-3-phenyl-quinazoline-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(4-ethylpiperazino)methyl]-4-keto-N,N-dimethyl-3-phenyl
-quinazoline-6-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H29N5O2/c1-4-27-12-14-28(15-13-27)17-22-25-21-
11-10-18(23(30)26(2)3)16-20(21)24(31)29(22)19-8-6-5-7-9-19/h5-11,16H,4,12-15,1
7H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZBHPNMAKGAPRJK-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 21, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "419.23212518"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H29N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "419.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN1CCN(CC1)CC2=NC3=C(C=C(C=C3)C(=O)N(C)C)C(=O)N2C4=CC=CC=
C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCN1CCN(CC1)CC2=NC3=C(C=C(C=C3)C(=O)N(C)C)C(=O)N2C4=CC=CC=
C4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 595, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "419.23212518"
}
},
count {
heavy-atom 31,
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
}
}
}