PC-Compounds ::= {
{
id {
id cid 18770784
},
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
},
element {
cl,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
9,
10,
10,
11,
11,
12,
13,
13,
15,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
19,
12,
22,
14,
23,
8,
11,
15,
8,
18,
9,
18,
8,
9,
10,
13,
12,
24,
16,
17,
14,
14,
25,
26,
27,
28,
19,
29,
20,
30,
31,
21,
21,
32,
33,
34,
35,
36,
37,
38,
39
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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
},
conformers {
{
x {
{ 80437, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 63465, 10, -4 },
{ 72641, 10, -4 },
{ 6358, 10, -3 },
{ 54641, 10, -4 },
{ 6358, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 72067, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54747, 10, -4 },
{ 71951, 10, -4 },
{ 80784, 10, -4 },
{ 72641, 10, -4 },
{ 80553, 10, -4 },
{ 89386, 10, -4 },
{ 8927, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 5171, 10, -3 },
{ 49342, 10, -4 },
{ 57785, 10, -4 },
{ 66546, 10, -4 },
{ 80856, 10, -4 },
{ 77998, 10, -4 },
{ 94791, 10, -4 },
{ 94604, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 }
},
y {
{ -35272, 10, -4 },
{ 5272, 10, -4 },
{ 25272, 10, -4 },
{ -5074, 10, -4 },
{ 10064, 10, -4 },
{ 25619, 10, -4 },
{ 10272, 10, -4 },
{ 4926, 10, -4 },
{ 20272, 10, -4 },
{ 5272, 10, -4 },
{ -10174, 10, -4 },
{ 10272, 10, -4 },
{ 25272, 10, -4 },
{ 20272, 10, -4 },
{ -9973, 10, -4 },
{ -20173, 10, -4 },
{ -5274, 10, -4 },
{ 2048, 10, -3 },
{ -25273, 10, -4 },
{ -10374, 10, -4 },
{ -20373, 10, -4 },
{ 10272, 10, -4 },
{ 35272, 10, -4 },
{ -928, 10, -4 },
{ 31472, 10, -4 },
{ -4569, 10, -4 },
{ -13011, 10, -4 },
{ -15378, 10, -4 },
{ -23211, 10, -4 },
{ 925, 10, -4 },
{ 23601, 10, -4 },
{ -7336, 10, -4 },
{ -23535, 10, -4 },
{ 15642, 10, -4 },
{ 13372, 10, -4 },
{ 4903, 10, -4 },
{ 35272, 10, -4 },
{ 41472, 10, -4 },
{ 35272, 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,
10,
11,
11,
12,
13,
16,
17,
19,
20
},
aid2 {
8,
18,
9,
18,
8,
9,
10,
13,
12,
16,
17,
14,
14,
19,
20,
21,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 387, 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 0
},
{
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 '00000371E07B30000400000000000000000000000000000000003C60
80000000000000B1F400001E02000000000C0E819E2637F6F7081400A003266364008288293127
A009D8203EEE988D2EE2C5FBDB84342A6EC01BCAE827B0D0130E20400102020240004080020404
048000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-chlorophenyl)-6,7-dimethoxy-N-methyl-quinazolin-4-ami
ne"
},
{
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 "N-(3-chlorophenyl)-6,7-dimethoxy-N-methyl-4-quinazolinamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-chlorophenyl)-6,7-dimethoxy-N-methylqui
nazolin-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 "N-(3-chlorophenyl)-6,7-dimethoxy-N-methylquinazolin-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 "N-(3-chlorophenyl)-6,7-dimethoxy-N-methyl-quinazolin-4-ami
ne"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3-chlorophenyl)-(6,7-dimethoxyquinazolin-4-yl)-methyl-ami
ne"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C17H16ClN3O2/c1-21(12-6-4-5-11(18)7-12)17-13-8-15
(22-2)16(23-3)9-14(13)19-10-20-17/h4-10H,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "PTUPCFNKXDILSA-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 { 41, 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 "329.0931045"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C17H16ClN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "329.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C1=CC(=CC=C1)Cl)C2=NC=NC3=CC(=C(C=C32)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(C1=CC(=CC=C1)Cl)C2=NC=NC3=CC(=C(C=C32)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 { 475, 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 "329.0931045"
}
},
count {
heavy-atom 23,
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
}
}
}