PC-Compounds ::= {
{
id {
id cid 10895914
},
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,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33
},
aid2 {
27,
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,
31,
48,
49,
50,
51,
33,
52,
33,
53,
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,
single,
double,
double,
single,
single,
single,
single,
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,
52,
53,
54,
55,
56,
57
},
conformers {
{
x {
{ 54054, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 63465, 10, -4 },
{ 63233, 10, -4 },
{ 72641, 10, -4 },
{ 544, 10, -2 },
{ 7172, 10, -3 },
{ 6358, 10, -3 },
{ 71488, 10, -4 },
{ 72067, 10, -4 },
{ 54747, 10, -4 },
{ 71951, 10, -4 },
{ 54632, 10, -4 },
{ 6358, 10, -3 },
{ 63118, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 72641, 10, -4 },
{ 54285, 10, -4 },
{ 3732, 10, -3 },
{ 45567, 10, -4 },
{ 71604, 10, -4 },
{ 45452, 10, -4 },
{ 36965, 10, -4 },
{ 2, 10, 0 },
{ 36734, 10, -4 },
{ 28248, 10, -4 },
{ 2866, 10, -3 },
{ 28132, 10, -4 },
{ 7816, 10, -3 },
{ 74254, 10, -4 },
{ 52694, 10, -4 },
{ 4863, 10, -3 },
{ 74004, 10, -4 },
{ 78069, 10, -4 },
{ 48539, 10, -4 },
{ 52444, 10, -4 },
{ 45981, 10, -4 },
{ 77125, 10, -4 },
{ 45981, 10, -4 },
{ 77998, 10, -4 },
{ 56338, 10, -4 },
{ 60403, 10, -4 },
{ 37037, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 36662, 10, -4 },
{ 22915, 10, -4 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 22728, 10, -4 }
},
y {
{ -52621, 10, -4 },
{ 22621, 10, -4 },
{ 42621, 10, -4 },
{ 12275, 10, -4 },
{ -7724, 10, -4 },
{ 27413, 10, -4 },
{ -22623, 10, -4 },
{ -22823, 10, -4 },
{ 42967, 10, -4 },
{ -42822, 10, -4 },
{ 7175, 10, -4 },
{ 7375, 10, -4 },
{ -2824, 10, -4 },
{ -2624, 10, -4 },
{ 22274, 10, -4 },
{ -17723, 10, -4 },
{ 27621, 10, -4 },
{ 37621, 10, -4 },
{ 22621, 10, -4 },
{ 42621, 10, -4 },
{ 27621, 10, -4 },
{ 37829, 10, -4 },
{ -32622, 10, -4 },
{ 37621, 10, -4 },
{ -37522, 10, -4 },
{ -32822, 10, -4 },
{ -47521, 10, -4 },
{ -32422, 10, -4 },
{ 27621, 10, -4 },
{ -5242, 10, -3 },
{ -37321, 10, -4 },
{ 52621, 10, -4 },
{ -47321, 10, -4 },
{ 6028, 10, -4 },
{ 12976, 10, -4 },
{ 13225, 10, -4 },
{ 6369, 10, -4 },
{ -8675, 10, -4 },
{ -1818, 10, -4 },
{ -1477, 10, -4 },
{ -8425, 10, -4 },
{ 16421, 10, -4 },
{ -19785, 10, -4 },
{ 48821, 10, -4 },
{ 4095, 10, -3 },
{ -38472, 10, -4 },
{ -31616, 10, -4 },
{ -26222, 10, -4 },
{ 3299, 10, -3 },
{ 30721, 10, -4 },
{ 22251, 10, -4 },
{ -5862, 10, -3 },
{ -34159, 10, -4 },
{ 52621, 10, -4 },
{ 58821, 10, -4 },
{ 52621, 10, -4 },
{ -50358, 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 "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 { 708, 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 7
},
{
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 7
},
{
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 '00000371E07BB0000400000000000000000000000000000000003C78
81000000000000B1F400001E02100000000C0EC19E2637F6F7C81400B003266364008288293127
A009D8203EEE988D6EA2C5FBDB94342A6EC01BCAE827B0D0130E20400102000340004080020400
068000000000000000'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
'-[(2-chlorophenyl)methyl]-N-cyano-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-
1-carboxamidine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-[(2-chlorophenyl)methyl]-N-cyano-4-(6,7-dimethoxy-4-quinazolinyl)-1-piperazi
necarboximidamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N'-[(2-chlorophenyl)methyl]-N-cyano-4-(
6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboximidamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-[(2-chlorophenyl)methyl]-N-cyano-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-
1-carboximidamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-[(2-chlorophenyl)methyl]-N-cyano-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-
1-carboximidamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N
'-(2-chlorobenzyl)-N-cyano-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbox
amidine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H24ClN7O2/c1-32-20-11-17-19(12-21(20)33-2)28-1
5-29-22(17)30-7-9-31(10-8-30)23(27-14-25)26-13-16-5-3-4-6-18(16)24/h3-6,11-12,
15H,7-10,13H2,1-2H3,(H,26,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BLMKQJNQUNDICW-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 { 35, 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 "465.1680007"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H24ClN7O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "465.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=NCC4=CC=CC=C4Cl)NC#
N)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=NCC4=CC=CC=C4Cl)NC#
N)OC"
},
{
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 { 989, 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 "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
}
}
}