PC-Compounds ::= {
{
id {
id cid 69783230
},
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
},
element {
cl,
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,
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,
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,
19,
20,
20,
21,
21,
22,
23,
24,
24,
25,
25,
26,
28,
28,
28,
29,
29,
29
},
aid2 {
20,
19,
26,
28,
27,
29,
10,
16,
18,
11,
17,
19,
18,
21,
18,
22,
22,
48,
49,
11,
12,
30,
13,
31,
14,
32,
33,
15,
34,
35,
15,
36,
37,
38,
39,
17,
40,
41,
42,
43,
20,
44,
45,
23,
24,
23,
25,
26,
46,
27,
47,
27,
50,
51,
52,
53,
54,
55
},
order {
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,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 5,
top 11,
bottom 12,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 13,
bottom 10,
below 31,
parity counterclockwise,
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
},
conformers {
{
x {
{ 115942, 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 },
{ 107282, 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 },
{ 82568, 10, -4 },
{ 10595, 10, -3 },
{ 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 },
{ 105161, 10, -4 },
{ 101176, 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 {
{ 3155, 10, -3 },
{ 1155, 10, -3 },
{ 1792, 10, -4 },
{ -18692, 10, -4 },
{ 155, 10, -3 },
{ 1155, 10, -3 },
{ 155, 10, -3 },
{ -1345, 10, -3 },
{ -2845, 10, -3 },
{ -345, 10, -3 },
{ 155, 10, -3 },
{ -13865, 10, -4 },
{ -3518, 10, -4 },
{ -19143, 10, -4 },
{ -13934, 10, -4 },
{ 1155, 10, -3 },
{ 1655, 10, -3 },
{ -345, 10, -3 },
{ 1655, 10, -3 },
{ 2655, 10, -3 },
{ -345, 10, -3 },
{ -1845, 10, -3 },
{ -1345, 10, -3 },
{ 1897, 10, -4 },
{ -18797, 10, -4 },
{ -3242, 10, -4 },
{ -13658, 10, -4 },
{ 11791, 10, -4 },
{ -13725, 10, -4 },
{ -7643, 10, -4 },
{ 5857, 10, -4 },
{ -1271, 10, -3 },
{ -19669, 10, -4 },
{ -4532, 10, -4 },
{ 2334, 10, -4 },
{ -23872, 10, -4 },
{ -23902, 10, -4 },
{ -19755, 10, -4 },
{ -12826, 10, -4 },
{ 17376, 10, -4 },
{ 10473, 10, -4 },
{ 213, 10, -2 },
{ 213, 10, -2 },
{ 32376, 10, -4 },
{ 25473, 10, -4 },
{ 8096, 10, -4 },
{ -24996, 10, -4 },
{ -3155, 10, -3 },
{ -3155, 10, -3 },
{ 11768, 10, -4 },
{ 17991, 10, -4 },
{ 11815, 10, -4 },
{ -8344, 10, -4 },
{ -10646, 10, -4 },
{ -19106, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
10,
11,
21,
21,
22,
23,
24,
25,
26
},
aid2 {
18,
21,
18,
22,
30,
31,
23,
24,
23,
25,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 584, 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 1
},
{
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 '00000371E07BB0000400000000000000000000000000000000003C78
81000000000000B1F000001E02100000000C2FC19E4633F6F7481400A803277274008288292122
A00198203EEC98CD6EA2C4F8DBD4342A6EC61BCAE827B0D0130E20400102000240004080020400
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 "1-[(4aR,8aS)-4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-2,3
,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chloro-ethanone"
},
{
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 "1-[(4aR,8aS)-4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-2,3,
4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chloroethanone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(4aR,8aS)-4-(4-amino-6,7-di
methoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-
yl]-2-chloroethanone"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(4aR,8aS)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,
4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chloroethanone"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(4aR,8aS)-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,
3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chloranyl-ethanone"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1-[(4aR,8aS)-4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-2,3
,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chloro-ethanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H26ClN5O3/c1-28-16-9-12-13(10-17(16)29-2)23-20
(24-19(12)22)26-8-7-25(18(27)11-21)14-5-3-4-6-15(14)26/h9-10,14-15H,3-8,11H2,1
-2H3,(H2,22,23,24)/t14-,15+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XHIYAESYKPGILT-LSDHHAIUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 28, 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 "419.1724174"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H26ClN5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "419.9"
},
{
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)N3CCN(C4C3CCCC4)C(=O)CCl)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)N3CCN([C@@H]4[C@H]3CCCC4)C(=O)C
Cl)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 { 938, 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 "419.1724174"
}
},
count {
heavy-atom 29,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}