PC-Compounds ::= {
{
id {
id cid 57244250
},
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,
47,
48,
49,
50
},
element {
o,
o,
n,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
17,
17,
18,
19,
20,
20,
21,
21,
22,
24,
24,
24,
25,
25,
25
},
aid2 {
22,
24,
23,
25,
8,
14,
16,
9,
15,
36,
16,
17,
16,
18,
18,
43,
44,
9,
10,
26,
11,
27,
12,
28,
29,
13,
30,
31,
13,
32,
33,
34,
35,
15,
37,
38,
39,
40,
19,
20,
19,
21,
22,
41,
23,
42,
23,
45,
46,
47,
48,
49,
50
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 3,
top 9,
bottom 10,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 4,
top 8,
bottom 11,
below 27,
parity any,
type tetrahedral
}
},
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,
47,
48,
49,
50
},
conformers {
{
x {
{ 2868, 10, -3 },
{ 2868, 10, -3 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 89801, 10, -4 },
{ 107722, 10, -4 },
{ 98781, 10, -4 },
{ 107802, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 5532, 10, -3 },
{ 63981, 10, -4 },
{ 5532, 10, -3 },
{ 46381, 10, -4 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 28718, 10, -4 },
{ 2, 10, 0 },
{ 84568, 10, -4 },
{ 103967, 10, -4 },
{ 83709, 10, -4 },
{ 87621, 10, -4 },
{ 113838, 10, -4 },
{ 109767, 10, -4 },
{ 94772, 10, -4 },
{ 102754, 10, -4 },
{ 109938, 10, -4 },
{ 113902, 10, -4 },
{ 103991, 10, -4 },
{ 79181, 10, -4 },
{ 75195, 10, -4 },
{ 93947, 10, -4 },
{ 85976, 10, -4 },
{ 46453, 10, -4 },
{ 46453, 10, -4 },
{ 6935, 10, -3 },
{ 58611, 10, -4 },
{ 34918, 10, -4 },
{ 28742, 10, -4 },
{ 22518, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 }
},
y {
{ 9292, 10, -4 },
{ -11192, 10, -4 },
{ 905, 10, -3 },
{ 1905, 10, -3 },
{ 905, 10, -3 },
{ -595, 10, -3 },
{ -2095, 10, -3 },
{ 405, 10, -3 },
{ 905, 10, -3 },
{ -6365, 10, -4 },
{ 3982, 10, -4 },
{ -11643, 10, -4 },
{ -6434, 10, -4 },
{ 1905, 10, -3 },
{ 2405, 10, -3 },
{ 405, 10, -3 },
{ 405, 10, -3 },
{ -1095, 10, -3 },
{ -595, 10, -3 },
{ 9397, 10, -4 },
{ -11297, 10, -4 },
{ 4258, 10, -4 },
{ -6158, 10, -4 },
{ 19291, 10, -4 },
{ -6225, 10, -4 },
{ 991, 10, -4 },
{ 12191, 10, -4 },
{ -521, 10, -3 },
{ -12169, 10, -4 },
{ 2968, 10, -4 },
{ 9834, 10, -4 },
{ -16372, 10, -4 },
{ -16402, 10, -4 },
{ -12255, 10, -4 },
{ -5326, 10, -4 },
{ 2215, 10, -3 },
{ 24876, 10, -4 },
{ 17973, 10, -4 },
{ 288, 10, -2 },
{ 288, 10, -2 },
{ 15596, 10, -4 },
{ -17496, 10, -4 },
{ -2405, 10, -3 },
{ -2405, 10, -3 },
{ 19268, 10, -4 },
{ 25491, 10, -4 },
{ 19315, 10, -4 },
{ -844, 10, -4 },
{ -3146, 10, -4 },
{ -11606, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
8,
9,
17,
17,
18,
19,
20,
21,
22
},
aid2 {
16,
17,
16,
18,
10,
11,
19,
20,
19,
21,
22,
23,
23
}
}
}
}
}
},
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 { 453, 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 7
},
{
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 2
},
{
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 3
},
{
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 '00000371E07BB0000000000000000000000000000000000000003C78
81000000000000B1F000001E00100000000C2CC19E0633F6F7C81400A003266264008288292122
A00198A03EEC988D6EA2C4F8DB94342A6ED01BCAE827B0D0130E20400102000240004080020400
048040000000000000'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-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl)-6,7-dim
ethoxy-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-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl)-6,7-dim
ethoxy-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-(3,4,4a,5,6,7,8,8a-octahydro-2H-qui
noxalin-1-yl)-6,7-dimethoxyquinazolin-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-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl)-6,7-dim
ethoxyquinazolin-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-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl)-6,7-dim
ethoxy-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-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl)-6,7-di
methoxy-quinazolin-4-yl]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/C18H25N5O2/c1-24-15-9-11-13(10-16(15)25-2)21-18(2
2-17(11)19)23-8-7-20-12-5-3-4-6-14(12)23/h9-10,12,14,20H,3-8H2,1-2H3,(H2,19,21
,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ISQDTGONOPZFAB-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 { 23, 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 "343.20082506"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H25N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "343.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCNC4C3CCCC4)N)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCNC4C3CCCC4)N)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 { 855, 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 "343.20082506"
}
},
count {
heavy-atom 25,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}