PC-Compounds ::= {
{
id {
id cid 9804548
},
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 {
cl,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
17,
17,
18,
19,
19,
20,
20,
21,
22,
23,
23,
23,
25,
25,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
32
},
aid2 {
33,
21,
29,
24,
32,
11,
12,
15,
13,
14,
16,
15,
22,
16,
23,
16,
26,
43,
18,
22,
26,
13,
34,
35,
14,
36,
37,
38,
39,
40,
41,
17,
18,
19,
20,
21,
42,
24,
44,
24,
45,
25,
46,
47,
27,
28,
30,
48,
31,
49,
50,
51,
52,
33,
53,
33,
54,
55,
56,
57
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 29245, 10, -4 },
{ 29245, 10, -4 },
{ 6405, 10, -3 },
{ 63819, 10, -4 },
{ 73226, 10, -4 },
{ 54986, 10, -4 },
{ 72305, 10, -4 },
{ 64166, 10, -4 },
{ 72074, 10, -4 },
{ 72652, 10, -4 },
{ 55332, 10, -4 },
{ 72536, 10, -4 },
{ 55217, 10, -4 },
{ 64166, 10, -4 },
{ 63703, 10, -4 },
{ 55226, 10, -4 },
{ 55226, 10, -4 },
{ 46566, 10, -4 },
{ 46566, 10, -4 },
{ 37906, 10, -4 },
{ 73226, 10, -4 },
{ 5487, 10, -3 },
{ 37906, 10, -4 },
{ 46152, 10, -4 },
{ 72189, 10, -4 },
{ 37551, 10, -4 },
{ 46037, 10, -4 },
{ 20585, 10, -4 },
{ 28833, 10, -4 },
{ 37319, 10, -4 },
{ 29245, 10, -4 },
{ 28718, 10, -4 },
{ 78745, 10, -4 },
{ 7484, 10, -3 },
{ 5328, 10, -3 },
{ 49215, 10, -4 },
{ 74589, 10, -4 },
{ 78654, 10, -4 },
{ 49124, 10, -4 },
{ 53029, 10, -4 },
{ 46566, 10, -4 },
{ 7771, 10, -3 },
{ 46566, 10, -4 },
{ 78584, 10, -4 },
{ 56923, 10, -4 },
{ 60988, 10, -4 },
{ 37622, 10, -4 },
{ 5137, 10, -3 },
{ 23685, 10, -4 },
{ 15216, 10, -4 },
{ 17485, 10, -4 },
{ 235, 10, -2 },
{ 37248, 10, -4 },
{ 35445, 10, -4 },
{ 29245, 10, -4 },
{ 23045, 10, -4 }
},
y {
{ -5232, 10, -3 },
{ 22521, 10, -4 },
{ 42521, 10, -4 },
{ 12175, 10, -4 },
{ -7824, 10, -4 },
{ 27312, 10, -4 },
{ -22723, 10, -4 },
{ -22923, 10, -4 },
{ 42867, 10, -4 },
{ -42922, 10, -4 },
{ 7075, 10, -4 },
{ 7275, 10, -4 },
{ -2924, 10, -4 },
{ -2724, 10, -4 },
{ 22174, 10, -4 },
{ -17823, 10, -4 },
{ 27521, 10, -4 },
{ 37521, 10, -4 },
{ 22521, 10, -4 },
{ 42521, 10, -4 },
{ 27521, 10, -4 },
{ 37729, 10, -4 },
{ -32722, 10, -4 },
{ 37521, 10, -4 },
{ -37622, 10, -4 },
{ -32922, 10, -4 },
{ -32522, 10, -4 },
{ -47621, 10, -4 },
{ 27521, 10, -4 },
{ -37422, 10, -4 },
{ -52521, 10, -4 },
{ 52521, 10, -4 },
{ -47421, 10, -4 },
{ 5928, 10, -4 },
{ 12876, 10, -4 },
{ 13125, 10, -4 },
{ 6269, 10, -4 },
{ -8775, 10, -4 },
{ -1919, 10, -4 },
{ -1577, 10, -4 },
{ -8525, 10, -4 },
{ 16321, 10, -4 },
{ -19886, 10, -4 },
{ 48721, 10, -4 },
{ 40849, 10, -4 },
{ -38572, 10, -4 },
{ -31716, 10, -4 },
{ -26322, 10, -4 },
{ -50783, 10, -4 },
{ 3289, 10, -3 },
{ 30621, 10, -4 },
{ 22151, 10, -4 },
{ -3426, 10, -3 },
{ -5872, 10, -3 },
{ 52521, 10, -4 },
{ 58721, 10, -4 },
{ 52521, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
9,
9,
15,
17,
17,
18,
19,
20,
21,
25,
25,
27,
28,
30,
31
},
aid2 {
15,
22,
18,
22,
17,
18,
19,
20,
21,
24,
24,
27,
28,
30,
31,
33,
33
}
}
}
}
}
},
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 { 7, 10, 2 }
},
{
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 7
},
{
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 1
},
{
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 7
},
{
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 '00000371E07BB0000400000000000000000000000000000000003C78
81000000000000B1F400001E02100000000C0EC19E2637F6F7C81400B003266364008288293127
A009D8203EEE988D6EA2C5FBDB94342A6EC01BCAE827B0D0130E24400102000240004880020400
048000000000000000'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 "N
'-[(4-chlorophenyl)methyl]-N-cyano-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-
1-carboxamidine"
},
{
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 "N
'-[(4-chlorophenyl)methyl]-N-cyano-4-(6,7-dimethoxy-4-quinazolinyl)-1-piperazi
necarboximidamide"
},
{
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 "N'-[(4-chlorophenyl)methyl]-N-cyano-4-(
6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboximidamide"
},
{
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 "N
'-[(4-chlorophenyl)methyl]-N-cyano-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-
1-carboximidamide"
},
{
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 "N
'-[(4-chlorophenyl)methyl]-N-cyano-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-
1-carboximidamide"
},
{
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 "N
'-(4-chlorobenzyl)-N-cyano-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbox
amidine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H24ClN7O2/c1-32-20-11-18-19(12-21(20)33-2)28-1
5-29-22(18)30-7-9-31(10-8-30)23(27-14-25)26-13-16-3-5-17(24)6-4-16/h3-6,11-12,
15H,7-10,13H2,1-2H3,(H,26,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SHSIPFRSMGKGSV-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 { 35, 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 "465.1680007"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H24ClN7O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "465.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=NCC4=CC=C(C=C4)Cl)N
C#N)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=NCC4=CC=C(C=C4)Cl)N
C#N)OC"
},
{
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 { 989, 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 "465.1680007"
}
},
count {
heavy-atom 33,
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
}
}
}