PC-Compounds ::= {
{
id {
id cid 57938798
},
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
},
element {
cl,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
9,
9,
10,
11,
11,
12,
13,
13,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
20,
22,
22,
22,
23,
23,
23,
24,
24,
24
},
aid2 {
21,
12,
23,
14,
24,
8,
9,
15,
8,
21,
10,
21,
8,
10,
11,
16,
17,
13,
12,
25,
14,
14,
26,
27,
28,
29,
19,
30,
20,
31,
19,
20,
22,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
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
},
conformers {
{
x {
{ 81282, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 63465, 10, -4 },
{ 72641, 10, -4 },
{ 6358, 10, -3 },
{ 54641, 10, -4 },
{ 6358, 10, -3 },
{ 72067, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54747, 10, -4 },
{ 80784, 10, -4 },
{ 71951, 10, -4 },
{ 8927, 10, -3 },
{ 89386, 10, -4 },
{ 80553, 10, -4 },
{ 72641, 10, -4 },
{ 97872, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 5171, 10, -3 },
{ 49342, 10, -4 },
{ 57785, 10, -4 },
{ 80856, 10, -4 },
{ 66546, 10, -4 },
{ 94791, 10, -4 },
{ 80481, 10, -4 },
{ 9471, 10, -3 },
{ 103205, 10, -4 },
{ 101034, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 }
},
y {
{ 20614, 10, -4 },
{ 373, 10, -4 },
{ 20373, 10, -4 },
{ -9973, 10, -4 },
{ 5164, 10, -4 },
{ 20719, 10, -4 },
{ 5373, 10, -4 },
{ 26, 10, -4 },
{ -15073, 10, -4 },
{ 15373, 10, -4 },
{ 373, 10, -4 },
{ 5373, 10, -4 },
{ 20373, 10, -4 },
{ 15373, 10, -4 },
{ -14873, 10, -4 },
{ -10174, 10, -4 },
{ -25072, 10, -4 },
{ -25273, 10, -4 },
{ -15273, 10, -4 },
{ -30172, 10, -4 },
{ 15581, 10, -4 },
{ -30373, 10, -4 },
{ 5373, 10, -4 },
{ 30373, 10, -4 },
{ -5827, 10, -4 },
{ 26573, 10, -4 },
{ -9468, 10, -4 },
{ -17911, 10, -4 },
{ -20278, 10, -4 },
{ -3974, 10, -4 },
{ -2811, 10, -3 },
{ -12236, 10, -4 },
{ -36372, 10, -4 },
{ -35706, 10, -4 },
{ -33534, 10, -4 },
{ -25039, 10, -4 },
{ 10742, 10, -4 },
{ 8473, 10, -4 },
{ 3, 10, -4 },
{ 30373, 10, -4 },
{ 36573, 10, -4 },
{ 30373, 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,
7,
7,
7,
9,
9,
10,
11,
12,
13,
16,
17,
18,
18
},
aid2 {
8,
21,
10,
21,
8,
10,
11,
16,
17,
13,
12,
14,
14,
19,
20,
19,
20
}
}
}
}
}
},
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 { 406, 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 5
},
{
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 0
},
{
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 '00000371E07B30000400000000000000000000000000000000003C60
80000000000000B1F400001E02000000000C0C819E0633F6F7081400A003266264008288292122
A00998203EEC988D2EE2C4F9DB84342A6EC01BCAE827B0D0130E28400102000240005080020400
048000000000000000'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-chloro-6,7-dimethoxy-N-methyl-N-(p-tolyl)quinazolin-4-am
ine"
},
{
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-chloro-6,7-dimethoxy-N-methyl-N-(4-methylphenyl)-4-quina
zolinamine"
},
{
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-chloro-6,7-dimethoxy-N-methyl-N-(4-methylp
henyl)quinazolin-4-amine"
},
{
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-chloro-6,7-dimethoxy-N-methyl-N-(4-methylphenyl)quinazol
in-4-amine"
},
{
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-chloranyl-6,7-dimethoxy-N-methyl-N-(4-methylphenyl)quina
zolin-4-amine"
},
{
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-chloro-6,7-dimethoxy-quinazolin-4-yl)-methyl-(p-tolyl)a
mine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H18ClN3O2/c1-11-5-7-12(8-6-11)22(2)17-13-9-15(
23-3)16(24-4)10-14(13)20-18(19)21-17/h5-10H,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PHOGMBASULGQSS-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 48, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "343.1087545"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H18ClN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "343.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(C=C1)N(C)C2=NC(=NC3=CC(=C(C=C32)OC)OC)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(C=C1)N(C)C2=NC(=NC3=CC(=C(C=C32)OC)OC)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 { 475, 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 "343.1087545"
}
},
count {
heavy-atom 24,
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
}
}
}