PC-Compounds ::= {
{
id {
id cid 66904552
},
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 {
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
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
19,
21,
21,
22,
22,
23,
24,
24,
24,
25,
26,
27,
27,
28,
29,
29,
29
},
aid2 {
7,
9,
12,
12,
20,
18,
20,
20,
24,
43,
25,
28,
26,
27,
8,
30,
31,
10,
32,
33,
11,
34,
35,
11,
13,
14,
15,
17,
37,
16,
36,
18,
19,
17,
38,
39,
21,
22,
40,
23,
41,
23,
42,
44,
25,
45,
46,
26,
47,
28,
29,
48,
49,
50,
51
},
order {
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 465, 10, -2 },
{ 64421, 10, -4 },
{ 38, 10, -1 },
{ 64501, 10, -4 },
{ 5548, 10, -3 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 3588, 10, -3 },
{ 31894, 10, -4 },
{ 31894, 10, -4 },
{ 3588, 10, -3 },
{ 61426, 10, -4 },
{ 57441, 10, -4 },
{ 69754, 10, -4 },
{ 41095, 10, -4 },
{ 69882, 10, -4 },
{ 55456, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 6935, 10, -3 },
{ 14643, 10, -4 },
{ 6186, 10, -3 },
{ 57875, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 101722, 10, -4 },
{ 103991, 10, -4 },
{ 95522, 10, -4 }
},
y {
{ -12154, 10, -4 },
{ 2846, 10, -4 },
{ 17846, 10, -4 },
{ 17846, 10, -4 },
{ 42846, 10, -4 },
{ 32846, 10, -4 },
{ -17154, 10, -4 },
{ -27154, 10, -4 },
{ -17154, 10, -4 },
{ -32154, 10, -4 },
{ -27154, 10, -4 },
{ -2154, 10, -4 },
{ -42569, 10, -4 },
{ -32222, 10, -4 },
{ 2846, 10, -4 },
{ -42638, 10, -4 },
{ -47846, 10, -4 },
{ 12846, 10, -4 },
{ -25, 10, -2 },
{ 12846, 10, -4 },
{ 18193, 10, -4 },
{ 2638, 10, -4 },
{ 13054, 10, -4 },
{ 27846, 10, -4 },
{ 32846, 10, -4 },
{ 27846, 10, -4 },
{ 42846, 10, -4 },
{ 47846, 10, -4 },
{ 47846, 10, -4 },
{ -11328, 10, -4 },
{ -1823, 10, -3 },
{ -26077, 10, -4 },
{ -3298, 10, -3 },
{ -1823, 10, -3 },
{ -11328, 10, -4 },
{ -2906, 10, -3 },
{ -45606, 10, -4 },
{ -45717, 10, -4 },
{ -54046, 10, -4 },
{ -87, 10, -2 },
{ 24392, 10, -4 },
{ -483, 10, -4 },
{ 14746, 10, -4 },
{ 16175, 10, -4 },
{ 33672, 10, -4 },
{ 2677, 10, -3 },
{ 21646, 10, -4 },
{ 54046, 10, -4 },
{ 42477, 10, -4 },
{ 50946, 10, -4 },
{ 53216, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
5,
5,
6,
6,
10,
10,
11,
12,
13,
14,
15,
15,
16,
18,
19,
21,
22,
25,
27
},
aid2 {
12,
20,
18,
20,
25,
28,
26,
27,
11,
13,
14,
15,
17,
16,
18,
19,
17,
21,
22,
23,
23,
26,
28
}
}
}
}
}
},
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 { 53, 10, 1 }
},
{
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 6
},
{
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 4
},
{
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 '00000371E07B80000000000000000000000000000000000000003C78
B1020000000000B1FC00001C00100000000C08C11E043FF0F7C81000A0033667640082802D3112
A009D8A03874988868E2C0D9D1942408688002C8C8271080800E80000000001200000000000000
240000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5-methylpyrazin-2-
yl)methyl]quinazolin-2-amine"
},
{
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 "4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5-methyl-2-pyrazin
yl)methyl]-2-quinazolinamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5-me
thylpyrazin-2-yl)methyl]quinazolin-2-amine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5-methylpyrazin-2-
yl)methyl]quinazolin-2-amine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5-methylpyrazin-2-
yl)methyl]quinazolin-2-amine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[4-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-yl]-[(5-m
ethylpyrazin-2-yl)methyl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H22N6/c1-16-12-25-19(13-24-16)14-26-23-27-21-9
-5-4-8-20(21)22(28-23)29-11-10-17-6-2-3-7-18(17)15-29/h2-9,12-13H,10-11,14-15H
2,1H3,(H,26,27,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VUIIPDMBHKVLCI-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 { 36, 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 "382.19059473"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H22N6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "382.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CN=C(C=N1)CNC2=NC3=CC=CC=C3C(=N2)N4CCC5=CC=CC=C5C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=CN=C(C=N1)CNC2=NC3=CC=CC=C3C(=N2)N4CCC5=CC=CC=C5C4"
},
{
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 { 668, 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 "382.19059473"
}
},
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
}
}
}