PC-Compounds ::= {
{
id {
id cid 69782632
},
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
},
element {
cl,
cl,
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,
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,
19,
20,
21,
22,
22,
23,
23,
24,
26,
26,
26,
27,
27,
27
},
aid2 {
53,
54,
24,
26,
25,
27,
10,
16,
18,
11,
17,
38,
18,
19,
18,
20,
20,
45,
46,
11,
12,
28,
13,
29,
14,
30,
31,
15,
32,
33,
15,
34,
35,
36,
37,
17,
39,
40,
41,
42,
21,
22,
21,
23,
24,
43,
25,
44,
25,
47,
48,
49,
50,
51,
52
},
order {
single,
single,
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 10,
above 5,
top 11,
bottom 12,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 13,
bottom 10,
below 29,
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
},
conformers {
{
x {
{ 44642, 10, -4 },
{ 44642, 10, -4 },
{ 14061, 10, -4 },
{ 14061, 10, -4 },
{ 66682, 10, -4 },
{ 84003, 10, -4 },
{ 49362, 10, -4 },
{ 58022, 10, -4 },
{ 49362, 10, -4 },
{ 75343, 10, -4 },
{ 84003, 10, -4 },
{ 75182, 10, -4 },
{ 93103, 10, -4 },
{ 84162, 10, -4 },
{ 93183, 10, -4 },
{ 66682, 10, -4 },
{ 75343, 10, -4 },
{ 58022, 10, -4 },
{ 40702, 10, -4 },
{ 49362, 10, -4 },
{ 40702, 10, -4 },
{ 31762, 10, -4 },
{ 31762, 10, -4 },
{ 22702, 10, -4 },
{ 22702, 10, -4 },
{ 14099, 10, -4 },
{ 5381, 10, -4 },
{ 67949, 10, -4 },
{ 91331, 10, -4 },
{ 69091, 10, -4 },
{ 73002, 10, -4 },
{ 9922, 10, -3 },
{ 95148, 10, -4 },
{ 80153, 10, -4 },
{ 88136, 10, -4 },
{ 95319, 10, -4 },
{ 99284, 10, -4 },
{ 89372, 10, -4 },
{ 64562, 10, -4 },
{ 60577, 10, -4 },
{ 79328, 10, -4 },
{ 71358, 10, -4 },
{ 31834, 10, -4 },
{ 31834, 10, -4 },
{ 54731, 10, -4 },
{ 43993, 10, -4 },
{ 20299, 10, -4 },
{ 14123, 10, -4 },
{ 7899, 10, -4 },
{ 8461, 10, -4 },
{ 0, 10, 0 },
{ 2302, 10, -4 },
{ 54642, 10, -4 },
{ 54642, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 25372, 10, -4 },
{ 84085, 10, -4 },
{ 63602, 10, -4 },
{ 83843, 10, -4 },
{ 93843, 10, -4 },
{ 83843, 10, -4 },
{ 68843, 10, -4 },
{ 53843, 10, -4 },
{ 78843, 10, -4 },
{ 83843, 10, -4 },
{ 68428, 10, -4 },
{ 78775, 10, -4 },
{ 63151, 10, -4 },
{ 68359, 10, -4 },
{ 93843, 10, -4 },
{ 98843, 10, -4 },
{ 78843, 10, -4 },
{ 78843, 10, -4 },
{ 63843, 10, -4 },
{ 68843, 10, -4 },
{ 8419, 10, -3 },
{ 63497, 10, -4 },
{ 79052, 10, -4 },
{ 68635, 10, -4 },
{ 94085, 10, -4 },
{ 68568, 10, -4 },
{ 7465, 10, -3 },
{ 8815, 10, -3 },
{ 69583, 10, -4 },
{ 62624, 10, -4 },
{ 77761, 10, -4 },
{ 84628, 10, -4 },
{ 58422, 10, -4 },
{ 58391, 10, -4 },
{ 62538, 10, -4 },
{ 69467, 10, -4 },
{ 96943, 10, -4 },
{ 9967, 10, -3 },
{ 92767, 10, -4 },
{ 103593, 10, -4 },
{ 103593, 10, -4 },
{ 9039, 10, -3 },
{ 57297, 10, -4 },
{ 50743, 10, -4 },
{ 50743, 10, -4 },
{ 94061, 10, -4 },
{ 100285, 10, -4 },
{ 94109, 10, -4 },
{ 7395, 10, -3 },
{ 71648, 10, -4 },
{ 63187, 10, -4 },
{ 0, 10, 0 },
{ 25372, 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,
19,
19,
20,
21,
22,
23,
24
},
aid2 {
18,
19,
18,
20,
28,
29,
21,
22,
21,
23,
24,
25,
25
}
}
}
}
}
},
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 { 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 4
},
{
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 '00000371E07BB0000600000000000000000000000000000000003C78
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-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-y
l]-6,7-dimethoxy-quinazolin-4-amine;dihydrochloride"
},
{
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-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-y
l]-6,7-dimethoxy-4-quinazolinamine;dihydrochloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(4aS,8aR)-3,4,4a,5,6
,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-
amine;dihydrochloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-y
l]-6,7-dimethoxyquinazolin-4-amine;dihydrochloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-y
l]-6,7-dimethoxy-quinazolin-4-amine;dihydrochloride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-
yl]-6,7-dimethoxy-quinazolin-4-yl]amine;dihydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C18H25N5O2.2ClH/c1-24-15-9-11-13(10-16(15)25-2)21
-18(22-17(11)19)23-8-7-20-12-5-3-4-6-14(12)23;;/h9-10,12,14,20H,3-8H2,1-2H3,(H
2,19,21,22);2*1H/t12-,14+;;/m0../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XYYHXGDCIAEBKA-CIKMBUIBSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "415.1541805"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H27Cl2N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "416.3"
},
{
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.Cl.Cl"
},
{
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)N)OC.Cl
.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 { 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 "415.1541805"
}
},
count {
heavy-atom 27,
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 3,
tautomers -1
}
}
}