PC-Compounds ::= {
{
id {
id cid 69781973
},
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,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66
},
element {
o,
o,
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
20,
20,
21,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
19,
23,
19,
27,
34,
28,
35,
10,
16,
18,
11,
17,
19,
18,
20,
18,
21,
21,
54,
55,
11,
12,
36,
13,
37,
14,
38,
39,
15,
40,
41,
15,
42,
43,
44,
45,
17,
46,
47,
48,
49,
22,
24,
22,
25,
26,
50,
51,
27,
52,
28,
53,
29,
30,
28,
31,
56,
32,
57,
33,
58,
33,
59,
60,
61,
62,
63,
64,
65,
66
},
order {
single,
single,
double,
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,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 5,
top 11,
bottom 12,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 10,
bottom 13,
below 37,
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,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66
},
conformers {
{
x {
{ 107282, 10, -4 },
{ 115942, 10, -4 },
{ 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 },
{ 107282, 10, -4 },
{ 5532, 10, -3 },
{ 63981, 10, -4 },
{ 5532, 10, -3 },
{ 115942, 10, -4 },
{ 46381, 10, -4 },
{ 46381, 10, -4 },
{ 115942, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 107282, 10, -4 },
{ 124602, 10, -4 },
{ 107282, 10, -4 },
{ 124602, 10, -4 },
{ 115942, 10, -4 },
{ 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 },
{ 79181, 10, -4 },
{ 75195, 10, -4 },
{ 93947, 10, -4 },
{ 85976, 10, -4 },
{ 118063, 10, -4 },
{ 122048, 10, -4 },
{ 46453, 10, -4 },
{ 46453, 10, -4 },
{ 6935, 10, -3 },
{ 58611, 10, -4 },
{ 101913, 10, -4 },
{ 129972, 10, -4 },
{ 101913, 10, -4 },
{ 129972, 10, -4 },
{ 115942, 10, -4 },
{ 34918, 10, -4 },
{ 28742, 10, -4 },
{ 22518, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 }
},
y {
{ 1155, 10, -3 },
{ -345, 10, -3 },
{ -13208, 10, -4 },
{ -33692, 10, -4 },
{ -1345, 10, -3 },
{ -345, 10, -3 },
{ -1345, 10, -3 },
{ -2845, 10, -3 },
{ -4345, 10, -3 },
{ -1845, 10, -3 },
{ -1345, 10, -3 },
{ -28865, 10, -4 },
{ -18518, 10, -4 },
{ -34143, 10, -4 },
{ -28934, 10, -4 },
{ -345, 10, -3 },
{ 155, 10, -3 },
{ -1845, 10, -3 },
{ 155, 10, -3 },
{ -1845, 10, -3 },
{ -3345, 10, -3 },
{ -2845, 10, -3 },
{ 1655, 10, -3 },
{ -13103, 10, -4 },
{ -33797, 10, -4 },
{ 2655, 10, -3 },
{ -18242, 10, -4 },
{ -28658, 10, -4 },
{ 3155, 10, -3 },
{ 3155, 10, -3 },
{ 4155, 10, -3 },
{ 4155, 10, -3 },
{ 4655, 10, -3 },
{ -3209, 10, -4 },
{ -28725, 10, -4 },
{ -21508, 10, -4 },
{ -10309, 10, -4 },
{ -2771, 10, -3 },
{ -34669, 10, -4 },
{ -19532, 10, -4 },
{ -12666, 10, -4 },
{ -38872, 10, -4 },
{ -38902, 10, -4 },
{ -34755, 10, -4 },
{ -27826, 10, -4 },
{ 2376, 10, -4 },
{ -4527, 10, -4 },
{ 6299, 10, -4 },
{ 6299, 10, -4 },
{ 10724, 10, -4 },
{ 17627, 10, -4 },
{ -6904, 10, -4 },
{ -39996, 10, -4 },
{ -4655, 10, -3 },
{ -4655, 10, -3 },
{ 2845, 10, -3 },
{ 2845, 10, -3 },
{ 4465, 10, -3 },
{ 4465, 10, -3 },
{ 5275, 10, -3 },
{ -3232, 10, -4 },
{ 2991, 10, -4 },
{ -3185, 10, -4 },
{ -23344, 10, -4 },
{ -25646, 10, -4 },
{ -34106, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
10,
11,
20,
20,
21,
22,
24,
25,
26,
26,
27,
29,
30,
31,
32
},
aid2 {
18,
20,
18,
21,
12,
13,
22,
24,
22,
25,
27,
28,
29,
30,
28,
31,
32,
33,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 707, 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 "2021.05.07"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 6
},
{
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 "2021.05.07"
},
value binary '00000371E07BB8000000000000000000000000000000000000003C78
C1020000000000B1F400001E00100000000C2CE19E0633FEF7481400A80326627C008288292122
A00998203EEC988D6EA2C4F9DB9C342A6EC61BCAE827B0D0330E20400102000240004080020400
048040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "benzyl
4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxal
ine-1-carboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-2,3,4a,5,6,7,8,8a
-octahydroquinoxaline-1-carboxylic acid (phenylmethyl) ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "benzyl
4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octa
hydroquinoxaline-1-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "benzyl
4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxali
ne-1-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(phenylmethyl)
4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxa
line-1-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-2,3,4a,5,6,7,8,8
a-octahydroquinoxaline-1-carboxylic acid benzyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H31N5O4/c1-33-22-14-18-19(15-23(22)34-2)28-25(
29-24(18)27)30-12-13-31(21-11-7-6-10-20(21)30)26(32)35-16-17-8-4-3-5-9-17/h3-5
,8-9,14-15,20-21H,6-7,10-13,16H2,1-2H3,(H2,27,28,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FJHDZOUCRDBUGM-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
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 "477.23760449"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H31N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "477.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(C4C3CCCC4)C(=O)OCC5=CC=CC
=C5)N)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(C4C3CCCC4)C(=O)OCC5=CC=CC
=C5)N)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 103, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "477.23760449"
}
},
count {
heavy-atom 35,
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
}
}
}