PC-Compounds ::= {
{
id {
id cid 59242055
},
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
},
element {
cl,
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,
3,
4,
4,
5,
5,
6,
6,
6,
7,
8,
8,
9,
9,
10,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
20,
22,
22,
22
},
aid2 {
21,
15,
22,
6,
7,
10,
7,
21,
11,
21,
8,
23,
24,
9,
12,
13,
11,
14,
25,
26,
27,
16,
15,
28,
17,
29,
18,
30,
19,
20,
31,
19,
32,
20,
33,
34,
35,
36,
37,
38
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 63981, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 29061, 10, -4 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 2, 10, 0 },
{ 55321, 10, -4 },
{ 2, 10, 0 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 61426, 10, -4 },
{ 57441, 10, -4 },
{ 349, 10, -2 },
{ 32631, 10, -4 },
{ 411, 10, -2 },
{ 41291, 10, -4 },
{ 6935, 10, -3 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 6935, 10, -3 },
{ 14643, 10, -4 },
{ 55321, 10, -4 },
{ 14643, 10, -4 },
{ 318, 10, -2 },
{ 38, 10, -1 },
{ 442, 10, -2 }
},
y {
{ 37327, 10, -4 },
{ -27673, 10, -4 },
{ 7327, 10, -4 },
{ 22327, 10, -4 },
{ 37327, 10, -4 },
{ 2327, 10, -4 },
{ 17327, 10, -4 },
{ -7673, 10, -4 },
{ 22327, 10, -4 },
{ 2327, 10, -4 },
{ 32327, 10, -4 },
{ -12673, 10, -4 },
{ -12673, 10, -4 },
{ 1698, 10, -3 },
{ -22673, 10, -4 },
{ 37673, 10, -4 },
{ -22673, 10, -4 },
{ 22118, 10, -4 },
{ -27673, 10, -4 },
{ 32535, 10, -4 },
{ 32327, 10, -4 },
{ -37673, 10, -4 },
{ 125, 10, -3 },
{ 8153, 10, -4 },
{ 7696, 10, -4 },
{ -773, 10, -4 },
{ -3043, 10, -4 },
{ -9573, 10, -4 },
{ -9573, 10, -4 },
{ 1078, 10, -3 },
{ 43873, 10, -4 },
{ -25773, 10, -4 },
{ 18998, 10, -4 },
{ -33873, 10, -4 },
{ 35656, 10, -4 },
{ -37673, 10, -4 },
{ -43873, 10, -4 },
{ -37673, 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,
7,
8,
8,
9,
9,
11,
12,
13,
14,
15,
16,
17,
18
},
aid2 {
7,
21,
11,
21,
9,
12,
13,
11,
14,
16,
15,
17,
18,
19,
20,
19,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 357, 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 4
},
{
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 '00000371E07B20000400000000000000000000000000000000003C60
80000000000000B1F400001E02000000000C0CC19E0633F6F7081400A003266264008288292122
A00998203E6C988C2EA2C4F9DB8434286CC013C8E827B0C0100E00000100000200000000020000
040000000000000000'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-chloro-N-[(3-methoxyphenyl)methyl]-N-methyl-quinazolin-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-chloro-N-[(3-methoxyphenyl)methyl]-N-methyl-4-quinazolin
amine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-chloro-N-[(3-methoxyphenyl)methyl]-N-methy
lquinazolin-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-chloro-N-[(3-methoxyphenyl)methyl]-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 "2-chloranyl-N-[(3-methoxyphenyl)methyl]-N-methyl-quinazoli
n-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-chloroquinazolin-4-yl)-m-anisyl-methyl-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/C17H16ClN3O/c1-21(11-12-6-5-7-13(10-12)22-2)16-14
-8-3-4-9-15(14)19-17(18)20-16/h3-10H,11H2,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BLYUQFZFGQPBLA-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 { 44, 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 "313.0981898"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C17H16ClN3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "313.8"
},
{
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=C1)OC)C2=NC(=NC3=CC=CC=C32)Cl"
},
{
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=C1)OC)C2=NC(=NC3=CC=CC=C32)Cl"
},
{
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 { 382, 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 "313.0981898"
}
},
count {
heavy-atom 22,
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
}
}
}