PC-Compounds ::= {
{
id {
id cid 66904714
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29
},
aid2 {
6,
8,
11,
11,
18,
17,
18,
18,
21,
42,
25,
28,
7,
30,
31,
9,
32,
33,
10,
34,
35,
10,
13,
12,
14,
15,
36,
16,
37,
17,
19,
16,
38,
39,
20,
22,
40,
23,
41,
24,
43,
44,
23,
45,
48,
25,
46,
47,
26,
27,
49,
29,
50,
29,
51,
52
},
order {
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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
},
conformers {
{
x {
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 64421, 10, -4 },
{ 465, 10, -2 },
{ 38, 10, -1 },
{ 64501, 10, -4 },
{ 5548, 10, -3 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 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 },
{ 6935, 10, -3 },
{ 6186, 10, -3 },
{ 57875, 10, -4 },
{ 14643, 10, -4 },
{ 74762, 10, -4 },
{ 78747, 10, -4 },
{ 14643, 10, -4 },
{ 86671, 10, -4 },
{ 86671, 10, -4 },
{ 58612, 10, -4 },
{ 72641, 10, -4 }
},
y {
{ -19654, 10, -4 },
{ -4654, 10, -4 },
{ 10346, 10, -4 },
{ 10346, 10, -4 },
{ 40346, 10, -4 },
{ -24654, 10, -4 },
{ -34654, 10, -4 },
{ -24654, 10, -4 },
{ -39654, 10, -4 },
{ -34654, 10, -4 },
{ -9654, 10, -4 },
{ -39722, 10, -4 },
{ -50069, 10, -4 },
{ -4654, 10, -4 },
{ -50138, 10, -4 },
{ -55346, 10, -4 },
{ 5346, 10, -4 },
{ 5346, 10, -4 },
{ -1, 10, 0 },
{ 10693, 10, -4 },
{ 20346, 10, -4 },
{ -4862, 10, -4 },
{ 5554, 10, -4 },
{ 25346, 10, -4 },
{ 35346, 10, -4 },
{ 40346, 10, -4 },
{ 50346, 10, -4 },
{ 50346, 10, -4 },
{ 55346, 10, -4 },
{ -18828, 10, -4 },
{ -2573, 10, -3 },
{ -33577, 10, -4 },
{ -4048, 10, -3 },
{ -2573, 10, -3 },
{ -18828, 10, -4 },
{ -3656, 10, -3 },
{ -53106, 10, -4 },
{ -53217, 10, -4 },
{ -61546, 10, -4 },
{ -162, 10, -2 },
{ 16892, 10, -4 },
{ 7246, 10, -4 },
{ 26172, 10, -4 },
{ 1927, 10, -3 },
{ -7983, 10, -4 },
{ 1952, 10, -3 },
{ 26423, 10, -4 },
{ 8675, 10, -4 },
{ 37246, 10, -4 },
{ 53446, 10, -4 },
{ 53446, 10, -4 },
{ 61546, 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,
9,
9,
10,
11,
12,
13,
14,
14,
15,
17,
19,
20,
22,
25,
26,
27,
28
},
aid2 {
11,
18,
17,
18,
25,
28,
10,
13,
12,
14,
15,
16,
17,
19,
16,
20,
22,
23,
23,
26,
27,
29,
29
}
}
}
}
}
},
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 { 514, 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 5
},
{
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 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 '00000371E07B80000000000000000000000000000000000000003C78
B1020000000000B1FC00001C00100000000C08C11E043DF0F7C81000A003366764008280293102
A009D8A03864988828E2C0D9D1842408689002C8C8271080800E80000000001200000000000000
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-[2-(2-pyridyl)ethyl]
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-[2-(2-pyridinyl)ethy
l]-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-(2-pyr
idin-2-ylethyl)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-(2-pyridin-2-ylethyl
)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-(2-pyridin-2-ylethyl
)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]-[2-(2
-pyridyl)ethyl]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/C24H23N5/c1-2-8-19-17-29(16-13-18(19)7-1)23-21-10
-3-4-11-22(21)27-24(28-23)26-15-12-20-9-5-6-14-25-20/h1-11,14H,12-13,15-17H2,(
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 "YKDIPEQSECSSIC-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 { 48, 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 "381.19534575"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H23N5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "381.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CN(CC2=CC=CC=C21)C3=NC(=NC4=CC=CC=C43)NCCC5=CC=CC=N5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CN(CC2=CC=CC=C21)C3=NC(=NC4=CC=CC=C43)NCCC5=CC=CC=N5"
},
{
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 { 539, 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 "381.19534575"
}
},
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
}
}
}