PC-Compounds ::= {
{
id {
id cid 52108552
},
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
},
element {
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
},
charge {
{
aid 4,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
12,
12,
13,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
27,
27,
27
},
aid2 {
14,
27,
7,
8,
11,
9,
10,
12,
11,
13,
36,
11,
17,
13,
23,
24,
9,
28,
29,
10,
30,
31,
32,
33,
34,
35,
14,
16,
15,
18,
17,
20,
19,
37,
21,
22,
38,
22,
39,
25,
40,
26,
41,
42,
43,
44,
45,
46,
47,
48,
26,
49,
50,
51,
52,
53
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 98622, 10, -4 },
{ 63981, 10, -4 },
{ 81301, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 55321, 10, -4 },
{ 89962, 10, -4 },
{ 4666, 10, -3 },
{ 98622, 10, -4 },
{ 38, 10, -1 },
{ 89962, 10, -4 },
{ 38, 10, -1 },
{ 107282, 10, -4 },
{ 98622, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 107282, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 107282, 10, -4 },
{ 6186, 10, -3 },
{ 57875, 10, -4 },
{ 68656, 10, -4 },
{ 76626, 10, -4 },
{ 76626, 10, -4 },
{ 68656, 10, -4 },
{ 83422, 10, -4 },
{ 87407, 10, -4 },
{ 6069, 10, -3 },
{ 84592, 10, -4 },
{ 112651, 10, -4 },
{ 98622, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 112651, 10, -4 },
{ 52221, 10, -4 },
{ 6069, 10, -3 },
{ 58421, 10, -4 },
{ 349, 10, -2 },
{ 32631, 10, -4 },
{ 411, 10, -2 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 104182, 10, -4 },
{ 112651, 10, -4 },
{ 110382, 10, -4 }
},
y {
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -275, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 275, 10, -2 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ -17847, 10, -4 },
{ 2847, 10, -4 },
{ 275, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -12708, 10, -4 },
{ -2292, 10, -4 },
{ -25, 10, -2 },
{ 18326, 10, -4 },
{ 11423, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 2225, 10, -3 },
{ 2225, 10, -3 },
{ -3326, 10, -4 },
{ 3577, 10, -4 },
{ -156, 10, -2 },
{ 306, 10, -2 },
{ 144, 10, -2 },
{ 387, 10, -2 },
{ -24046, 10, -4 },
{ 9046, 10, -4 },
{ 306, 10, -2 },
{ -37869, 10, -4 },
{ -356, 10, -2 },
{ -27131, 10, -4 },
{ -27131, 10, -4 },
{ -356, 10, -2 },
{ -37869, 10, -4 },
{ -15829, 10, -4 },
{ 829, 10, -4 },
{ -7869, 10, -4 },
{ -56, 10, -2 },
{ 2869, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
12,
12,
13,
14,
15,
15,
16,
17,
18,
19,
20,
21,
25
},
aid2 {
11,
13,
11,
17,
14,
16,
15,
18,
17,
20,
19,
21,
22,
22,
25,
26,
26
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 468, 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 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 '00000371E07BA0000000000000000000000000000000000000003C78
81000000000000B1F400001E00100000000C0CC19E0633F6F7C99400A00326626400828829A122
A00999203F6C988E6EA2C4F9DB9534286CC013D8E82790C0000E00000000000210000000000000
042000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[4-(2-methoxyphenyl)piperazin-1-yl]-N,N-dimethyl-quinazo
lin-3-ium-4-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 "2-[4-(2-methoxyphenyl)-1-piperazinyl]-N,N-dimethyl-4-quina
zolin-3-iumamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[4-(2-methoxyphenyl)piperazin-1-yl]-N,N-di
methylquinazolin-3-ium-4-amine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[4-(2-methoxyphenyl)piperazin-1-yl]-N,N-dimethylquinazol
in-3-ium-4-amine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[4-(2-methoxyphenyl)piperazin-1-yl]-N,N-dimethyl-quinazo
lin-3-ium-4-amine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[2-[4-(2-methoxyphenyl)piperazino]quinazolin-3-ium-4-yl]-d
imethyl-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/C21H25N5O/c1-24(2)20-16-8-4-5-9-17(16)22-21(23-20
)26-14-12-25(13-15-26)18-10-6-7-11-19(18)27-3/h4-11H,12-15H2,1-3H3/p+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YTORXXMZXOHFFC-UHFFFAOYSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 42, 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 "364.21373547"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H26N5O+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "364.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)C1=[NH+]C(=NC2=CC=CC=C21)N3CCN(CC3)C4=CC=CC=C4OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)C1=[NH+]C(=NC2=CC=CC=C21)N3CCN(CC3)C4=CC=CC=C4OC"
},
{
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 { 46, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "364.21373547"
}
},
count {
heavy-atom 27,
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
}
}
}