PC-Compounds ::= {
{
id {
id cid 56460430
},
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
},
element {
cl,
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
12,
12,
14,
14,
15,
15,
16,
16,
16,
17,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
25
},
aid2 {
19,
17,
24,
18,
25,
8,
11,
16,
10,
11,
11,
13,
13,
36,
37,
12,
26,
27,
10,
13,
14,
15,
19,
20,
17,
28,
18,
29,
30,
31,
32,
18,
21,
22,
33,
23,
34,
23,
35,
38,
39,
40,
41,
42,
43,
44
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 107282, 10, -4 },
{ 2868, 10, -3 },
{ 2868, 10, -3 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 89962, 10, -4 },
{ 5532, 10, -3 },
{ 5532, 10, -3 },
{ 72641, 10, -4 },
{ 98622, 10, -4 },
{ 63981, 10, -4 },
{ 46381, 10, -4 },
{ 46381, 10, -4 },
{ 81301, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 107282, 10, -4 },
{ 98622, 10, -4 },
{ 115942, 10, -4 },
{ 107282, 10, -4 },
{ 115942, 10, -4 },
{ 2, 10, 0 },
{ 28718, 10, -4 },
{ 85976, 10, -4 },
{ 93947, 10, -4 },
{ 46453, 10, -4 },
{ 46453, 10, -4 },
{ 87501, 10, -4 },
{ 81301, 10, -4 },
{ 75101, 10, -4 },
{ 93252, 10, -4 },
{ 121312, 10, -4 },
{ 107282, 10, -4 },
{ 6935, 10, -3 },
{ 58611, 10, -4 },
{ 121312, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 },
{ 34918, 10, -4 },
{ 28742, 10, -4 },
{ 22518, 10, -4 }
},
y {
{ -595, 10, -3 },
{ -11192, 10, -4 },
{ 9292, 10, -4 },
{ 905, 10, -3 },
{ 905, 10, -3 },
{ -595, 10, -3 },
{ -2095, 10, -3 },
{ 405, 10, -3 },
{ -595, 10, -3 },
{ 405, 10, -3 },
{ 405, 10, -3 },
{ 905, 10, -3 },
{ -1095, 10, -3 },
{ -11297, 10, -4 },
{ 9397, 10, -4 },
{ 1905, 10, -3 },
{ -6158, 10, -4 },
{ 4258, 10, -4 },
{ 405, 10, -3 },
{ 1905, 10, -3 },
{ 905, 10, -3 },
{ 2405, 10, -3 },
{ 1905, 10, -3 },
{ -6225, 10, -4 },
{ 19291, 10, -4 },
{ -699, 10, -4 },
{ -699, 10, -4 },
{ -17496, 10, -4 },
{ 15596, 10, -4 },
{ 1905, 10, -3 },
{ 2525, 10, -3 },
{ 1905, 10, -3 },
{ 2215, 10, -3 },
{ 595, 10, -3 },
{ 3025, 10, -3 },
{ -2405, 10, -3 },
{ -2405, 10, -3 },
{ 2215, 10, -3 },
{ -844, 10, -4 },
{ -3146, 10, -4 },
{ -11606, 10, -4 },
{ 19268, 10, -4 },
{ 25491, 10, -4 },
{ 19315, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
9,
9,
9,
10,
12,
12,
14,
15,
17,
19,
20,
21,
22
},
aid2 {
10,
11,
11,
13,
10,
13,
14,
15,
19,
20,
17,
18,
18,
21,
22,
23,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.09.13"
},
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 { 43, 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 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 '00000371E07BB0000400000000000000000000000000000000003C60
80000000000000B1F400001E02100000000C0EC19E2633F6F7481400A003266264008288292127
A00998203EEE988D2EA2C5FBDB84342A6EC01B4AE827B0D0130E20400102000340004080020400
068000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-N2-methyl-quinaz
oline-2,4-diamine"
},
{
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 "N2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-N2-methylquinazo
line-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-N-[(2-chlorophenyl)methyl]-6,7-dimethoxy-2-N
I>-methylquinazoline-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-N-[(2-chlorophenyl)methyl]-6,7-dimethoxy-2-N-methylquina
zoline-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-N2-methyl-quinaz
oline-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4-amino-6,7-dimethoxy-quinazolin-2-yl)-(2-chlorobenzyl)-m
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/C18H19ClN4O2/c1-23(10-11-6-4-5-7-13(11)19)18-21-1
4-9-16(25-3)15(24-2)8-12(14)17(20)22-18/h4-9H,10H2,1-3H3,(H2,20,21,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "UHPKWUCWRIDDBX-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 { 37, 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 "358.1196536"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H19ClN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "358.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(CC1=CC=CC=C1Cl)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(CC1=CC=CC=C1Cl)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC"
},
{
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 { 735, 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 "358.1196536"
}
},
count {
heavy-atom 25,
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
}
}
}