PC-Compounds ::= {
{
id {
id cid 56698822
},
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
},
element {
cl,
o,
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,
h,
h,
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,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
14,
15,
15,
16,
17,
17,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
54,
14,
28,
8,
9,
12,
10,
11,
13,
13,
16,
13,
17,
16,
26,
27,
10,
29,
30,
11,
31,
32,
33,
34,
35,
36,
14,
15,
19,
20,
37,
18,
18,
23,
22,
21,
38,
21,
39,
40,
24,
41,
25,
42,
25,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 44004, 10, -4 },
{ 83979, 10, -4 },
{ 66659, 10, -4 },
{ 49338, 10, -4 },
{ 40678, 10, -4 },
{ 32018, 10, -4 },
{ 32018, 10, -4 },
{ 57998, 10, -4 },
{ 66659, 10, -4 },
{ 49338, 10, -4 },
{ 57998, 10, -4 },
{ 75319, 10, -4 },
{ 40678, 10, -4 },
{ 83979, 10, -4 },
{ 75319, 10, -4 },
{ 32018, 10, -4 },
{ 23358, 10, -4 },
{ 23358, 10, -4 },
{ 9264, 10, -3 },
{ 83979, 10, -4 },
{ 9264, 10, -3 },
{ 14418, 10, -4 },
{ 14418, 10, -4 },
{ 5357, 10, -4 },
{ 5357, 10, -4 },
{ 40678, 10, -4 },
{ 23358, 10, -4 },
{ 9264, 10, -3 },
{ 61984, 10, -4 },
{ 54013, 10, -4 },
{ 68779, 10, -4 },
{ 72764, 10, -4 },
{ 47218, 10, -4 },
{ 43232, 10, -4 },
{ 54013, 10, -4 },
{ 61984, 10, -4 },
{ 6995, 10, -3 },
{ 98009, 10, -4 },
{ 83979, 10, -4 },
{ 98009, 10, -4 },
{ 1449, 10, -3 },
{ 1449, 10, -3 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 37578, 10, -4 },
{ 46047, 10, -4 },
{ 43778, 10, -4 },
{ 20258, 10, -4 },
{ 17988, 10, -4 },
{ 26458, 10, -4 },
{ 8954, 10, -3 },
{ 98009, 10, -4 },
{ 9574, 10, -3 },
{ 54004, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 65543, 10, -4 },
{ 75543, 10, -4 },
{ 65543, 10, -4 },
{ 50543, 10, -4 },
{ 65543, 10, -4 },
{ 35543, 10, -4 },
{ 80543, 10, -4 },
{ 65543, 10, -4 },
{ 75543, 10, -4 },
{ 60543, 10, -4 },
{ 80543, 10, -4 },
{ 60543, 10, -4 },
{ 75543, 10, -4 },
{ 90543, 10, -4 },
{ 45543, 10, -4 },
{ 60543, 10, -4 },
{ 50543, 10, -4 },
{ 80543, 10, -4 },
{ 95543, 10, -4 },
{ 90543, 10, -4 },
{ 45196, 10, -4 },
{ 65889, 10, -4 },
{ 50335, 10, -4 },
{ 60751, 10, -4 },
{ 30543, 10, -4 },
{ 30543, 10, -4 },
{ 60543, 10, -4 },
{ 85292, 10, -4 },
{ 85292, 10, -4 },
{ 59717, 10, -4 },
{ 66619, 10, -4 },
{ 81369, 10, -4 },
{ 74466, 10, -4 },
{ 55793, 10, -4 },
{ 55793, 10, -4 },
{ 93643, 10, -4 },
{ 77443, 10, -4 },
{ 101743, 10, -4 },
{ 93643, 10, -4 },
{ 38997, 10, -4 },
{ 72089, 10, -4 },
{ 47214, 10, -4 },
{ 63872, 10, -4 },
{ 25174, 10, -4 },
{ 27443, 10, -4 },
{ 35912, 10, -4 },
{ 35912, 10, -4 },
{ 27443, 10, -4 },
{ 25174, 10, -4 },
{ 55174, 10, -4 },
{ 57443, 10, -4 },
{ 65912, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
12,
12,
14,
15,
16,
17,
17,
18,
19,
20,
22,
23,
24
},
aid2 {
13,
16,
13,
17,
14,
15,
19,
20,
18,
18,
23,
22,
21,
21,
24,
25,
25
}
}
}
}
}
},
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 { 468, 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 '00000371E07BA0000400000000000000000000000000000000003C78
81000000000000B1F400001E00000000000C0CC19E0633F6F7081400A003266264008288292122
A00998203F6C988E6EA2C4F9DB9534286CC013D8E82790C0000E00000000000210000000000000
042000000000000000'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 "2-[4-(2-methoxyphenyl)piperazin-1-yl]-N,N-dimethyl-quinazo
lin-4-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 "2-[4-(2-methoxyphenyl)-1-piperazinyl]-N,N-dimethyl-4-quina
zolinamine;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 "2-[4-(2-methoxyphenyl)piperazin-1-yl]-N,N-di
methylquinazolin-4-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 "2-[4-(2-methoxyphenyl)piperazin-1-yl]-N,N-dimethylquinazol
in-4-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 "2-[4-(2-methoxyphenyl)piperazin-1-yl]-N,N-dimethyl-quinazo
lin-4-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 "[2-[4-(2-methoxyphenyl)piperazino]quinazolin-4-yl]-dimethy
l-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/C21H25N5O.ClH/c1-24(2)20-16-8-4-5-9-17(16)22-21(2
3-20)26-14-12-25(13-15-26)18-10-6-7-11-19(18)27-3;/h4-11H,12-15H2,1-3H3;1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XSIBUJYCPUJYOT-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 "399.1825882"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H26ClN5O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "399.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C1=NC(=NC2=CC=CC=C21)N3CCN(CC3)C4=CC=CC=C4OC.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(C)C1=NC(=NC2=CC=CC=C21)N3CCN(CC3)C4=CC=CC=C4OC.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 { 447, 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 "399.1825882"
}
},
count {
heavy-atom 28,
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
}
}
}