PC-Compounds ::= {
{
id {
id cid 70198035
},
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
},
element {
cl,
f,
o,
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,
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,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
21,
21,
22,
23,
23,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31
},
aid2 {
56,
32,
22,
29,
8,
9,
13,
13,
20,
17,
20,
20,
25,
26,
10,
33,
34,
11,
35,
36,
12,
37,
38,
12,
15,
16,
14,
17,
21,
18,
39,
19,
40,
22,
19,
41,
42,
23,
43,
24,
24,
44,
45,
27,
28,
46,
47,
48,
30,
49,
31,
50,
51,
52,
53,
32,
54,
32,
55
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 83606, 10, -4 },
{ 49338, 10, -4 },
{ 14534, 10, -4 },
{ 32018, 10, -4 },
{ 40678, 10, -4 },
{ 32018, 10, -4 },
{ 49338, 10, -4 },
{ 23358, 10, -4 },
{ 40678, 10, -4 },
{ 23358, 10, -4 },
{ 40678, 10, -4 },
{ 32018, 10, -4 },
{ 32018, 10, -4 },
{ 23358, 10, -4 },
{ 49778, 10, -4 },
{ 31857, 10, -4 },
{ 23358, 10, -4 },
{ 49858, 10, -4 },
{ 40838, 10, -4 },
{ 40678, 10, -4 },
{ 14418, 10, -4 },
{ 14418, 10, -4 },
{ 5357, 10, -4 },
{ 5357, 10, -4 },
{ 49338, 10, -4 },
{ 57998, 10, -4 },
{ 40678, 10, -4 },
{ 57998, 10, -4 },
{ 5932, 10, -4 },
{ 40678, 10, -4 },
{ 57998, 10, -4 },
{ 49338, 10, -4 },
{ 21237, 10, -4 },
{ 17252, 10, -4 },
{ 46784, 10, -4 },
{ 42798, 10, -4 },
{ 17252, 10, -4 },
{ 21237, 10, -4 },
{ 55111, 10, -4 },
{ 26452, 10, -4 },
{ 5524, 10, -3 },
{ 40814, 10, -4 },
{ 1449, 10, -3 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 54898, 10, -4 },
{ 63368, 10, -4 },
{ 61098, 10, -4 },
{ 35309, 10, -4 },
{ 63368, 10, -4 },
{ 9094, 10, -4 },
{ 599, 10, -4 },
{ 277, 10, -3 },
{ 35309, 10, -4 },
{ 63368, 10, -4 },
{ 93606, 10, -4 }
},
y {
{ 53416, 10, -4 },
{ 111893, 10, -4 },
{ 82238, 10, -4 },
{ 41893, 10, -4 },
{ 56893, 10, -4 },
{ 71893, 10, -4 },
{ 71893, 10, -4 },
{ 36893, 10, -4 },
{ 36893, 10, -4 },
{ 26893, 10, -4 },
{ 26893, 10, -4 },
{ 21893, 10, -4 },
{ 51893, 10, -4 },
{ 56893, 10, -4 },
{ 21824, 10, -4 },
{ 11478, 10, -4 },
{ 66893, 10, -4 },
{ 11408, 10, -4 },
{ 62, 10, -2 },
{ 66893, 10, -4 },
{ 51546, 10, -4 },
{ 72239, 10, -4 },
{ 56684, 10, -4 },
{ 67101, 10, -4 },
{ 81893, 10, -4 },
{ 66893, 10, -4 },
{ 86893, 10, -4 },
{ 86893, 10, -4 },
{ 87338, 10, -4 },
{ 96893, 10, -4 },
{ 96893, 10, -4 },
{ 101893, 10, -4 },
{ 42719, 10, -4 },
{ 35816, 10, -4 },
{ 35816, 10, -4 },
{ 42719, 10, -4 },
{ 27969, 10, -4 },
{ 21066, 10, -4 },
{ 24986, 10, -4 },
{ 844, 10, -3 },
{ 8329, 10, -4 },
{ 0, 10, 0 },
{ 45346, 10, -4 },
{ 53564, 10, -4 },
{ 70221, 10, -4 },
{ 61523, 10, -4 },
{ 63793, 10, -4 },
{ 72262, 10, -4 },
{ 83793, 10, -4 },
{ 83793, 10, -4 },
{ 92672, 10, -4 },
{ 905, 10, -2 },
{ 82005, 10, -4 },
{ 99993, 10, -4 },
{ 99993, 10, -4 },
{ 53416, 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 {
5,
5,
6,
6,
11,
11,
12,
13,
14,
14,
15,
16,
17,
18,
21,
22,
23,
25,
25,
27,
28,
30,
31
},
aid2 {
13,
20,
17,
20,
12,
15,
16,
14,
17,
21,
18,
19,
22,
19,
23,
24,
24,
27,
28,
30,
31,
32,
32
}
}
}
}
}
},
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 { 586, 10, 0 }
},
{
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 6
},
{
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 4
},
{
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 '00000371E07BA1000400000000000000000000000000000000003C78
C1020000000000B1F400001F00000000000C0CC19E0E33F6F7081400A003266264048288292162
A00998202F6C988E2EA2C4F9DB8534286CC013D8E827B0C0900E80000100001210000000020000
242000000000000000'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 "4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-m
ethoxy-N-methyl-quinazolin-2-amine;hydrochloride"
},
{
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 "4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-m
ethoxy-N-methyl-2-quinazolinamine;hydrochloride"
},
{
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 "4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-flu
orophenyl)-8-methoxy-N-methylquinazolin-2-amine;hydrochloride"
},
{
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 "4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-m
ethoxy-N-methylquinazolin-2-amine;hydrochloride"
},
{
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 "4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-m
ethoxy-N-methyl-quinazolin-2-amine;hydrochloride"
},
{
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 "[4-(3,4-dihydro-1H-isoquinolin-2-yl)-8-methoxy-quinazolin-
2-yl]-(4-fluorophenyl)-methyl-amine;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H23FN4O.ClH/c1-29(20-12-10-19(26)11-13-20)25-2
7-23-21(8-5-9-22(23)31-2)24(28-25)30-15-14-17-6-3-4-7-18(17)16-30;/h3-13H,14-1
6H2,1-2H3;1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MCSIUZHXWSDXSF-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "450.1622673"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H24ClFN4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "450.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C1=CC=C(C=C1)F)C2=NC3=C(C=CC=C3OC)C(=N2)N4CCC5=CC=CC=C5
C4.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C1=CC=C(C=C1)F)C2=NC3=C(C=CC=C3OC)C(=N2)N4CCC5=CC=CC=C5
C4.Cl"
},
{
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 { 415, 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 "450.1622673"
}
},
count {
heavy-atom 32,
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 2,
tautomers -1
}
}
}