PC-Compounds ::= {
{
id {
id cid 59213047
},
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
},
element {
cl,
o,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
10,
11,
11,
12,
13,
13,
14,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
21,
21,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
22,
14,
24,
15,
25,
19,
26,
9,
17,
18,
9,
12,
10,
12,
9,
10,
11,
13,
14,
27,
16,
15,
28,
15,
19,
20,
29,
30,
31,
32,
33,
34,
21,
22,
35,
23,
36,
23,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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,
43,
44,
45,
46
},
conformers {
{
x {
{ 89962, 10, -4 },
{ 2868, 10, -3 },
{ 2868, 10, -3 },
{ 89962, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 5532, 10, -3 },
{ 63981, 10, -4 },
{ 5532, 10, -3 },
{ 46381, 10, -4 },
{ 72641, 10, -4 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 5532, 10, -3 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 2, 10, 0 },
{ 28718, 10, -4 },
{ 98622, 10, -4 },
{ 46453, 10, -4 },
{ 46453, 10, -4 },
{ 69541, 10, -4 },
{ 7801, 10, -3 },
{ 75741, 10, -4 },
{ 5222, 10, -3 },
{ 49951, 10, -4 },
{ 58421, 10, -4 },
{ 75932, 10, -4 },
{ 103991, 10, -4 },
{ 103991, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 },
{ 34918, 10, -4 },
{ 28742, 10, -4 },
{ 22518, 10, -4 },
{ 95522, 10, -4 },
{ 103991, 10, -4 },
{ 101722, 10, -4 }
},
y {
{ 3, 10, 0 },
{ -15241, 10, -4 },
{ 5242, 10, -4 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ -15, 10, -1 },
{ -0, 10, 0 },
{ -15347, 10, -4 },
{ 0, 10, 0 },
{ 5347, 10, -4 },
{ -10208, 10, -4 },
{ 208, 10, -4 },
{ 5, 10, -1 },
{ -3, 10, 0 },
{ -3, 10, 0 },
{ 0, 10, 0 },
{ 15, 10, -1 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ 15, 10, -1 },
{ -10275, 10, -4 },
{ 15241, 10, -4 },
{ -15, 10, -1 },
{ -21546, 10, -4 },
{ 11546, 10, -4 },
{ -35369, 10, -4 },
{ -331, 10, -2 },
{ -24631, 10, -4 },
{ -24631, 10, -4 },
{ -331, 10, -2 },
{ -35369, 10, -4 },
{ 181, 10, -2 },
{ 19, 10, -2 },
{ 181, 10, -2 },
{ -4894, 10, -4 },
{ -7196, 10, -4 },
{ -15656, 10, -4 },
{ 15218, 10, -4 },
{ 21441, 10, -4 },
{ 15265, 10, -4 },
{ -20369, 10, -4 },
{ -181, 10, -2 },
{ -9631, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
8,
8,
8,
10,
11,
13,
14,
16,
16,
19,
20,
21,
22
},
aid2 {
9,
12,
10,
12,
9,
10,
11,
13,
14,
15,
15,
19,
20,
21,
22,
23,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 456, 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 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 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 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 '00000371E07B30000400000000000000000000000000000000003C60
80000000000000B1F400001E02000000000C0E819F2633F6F7081400A003266264008288292127
A00998203EEE988D2EA2C5FBDB84342A6EC01BCAE827B0D0330E20600122000A400040C0024400
148000000000000000'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-(5-chloro-2-methoxy-phenyl)-6,7-dimethoxy-N,N-dimethyl-q
uinazolin-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-(5-chloro-2-methoxyphenyl)-6,7-dimethoxy-N,N-dimethyl-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 "2-(5-chloro-2-methoxyphenyl)-6,7-dimethoxy-N,N
I>-dimethylquinazolin-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-(5-chloro-2-methoxyphenyl)-6,7-dimethoxy-N,N-dimethylqui
nazolin-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-(5-chloranyl-2-methoxy-phenyl)-6,7-dimethoxy-N,N-dimethy
l-quinazolin-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-(5-chloro-2-methoxy-phenyl)-6,7-dimethoxy-quinazolin-4-
yl]-dimethyl-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/C19H20ClN3O3/c1-23(2)19-12-9-16(25-4)17(26-5)10-1
4(12)21-18(22-19)13-8-11(20)6-7-15(13)24-3/h6-10H,1-5H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "PXIZWZRUBZPZBB-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 { 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 "373.1193192"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H20ClN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "373.8"
},
{
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=NC(=NC2=CC(=C(C=C21)OC)OC)C3=C(C=CC(=C3)Cl)OC"
},
{
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=NC(=NC2=CC(=C(C=C21)OC)OC)C3=C(C=CC(=C3)Cl)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 { 567, 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 "373.1193192"
}
},
count {
heavy-atom 26,
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
}
}
}