PC-Compounds ::= {
{
id {
id cid 70680024
},
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
},
element {
cl,
o,
o,
o,
n,
n,
n,
n,
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
},
charge {
{
aid 1,
value -1
},
{
aid 5,
value 1
}
}
},
bonds {
aid1 {
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
12,
12,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
21,
22,
23,
23
},
aid2 {
7,
15,
20,
23,
21,
23,
10,
13,
14,
11,
13,
29,
9,
30,
13,
36,
37,
10,
11,
24,
25,
26,
12,
15,
17,
16,
27,
28,
31,
32,
18,
19,
33,
34,
35,
20,
38,
22,
39,
21,
22,
40,
41,
42
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 7,
top 10,
bottom 11,
below 24,
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
},
conformers {
{
x {
{ 88112, 10, -4 },
{ 61856, 10, -4 },
{ 1845, 10, -4 },
{ 15783, 10, -4 },
{ 26536, 10, -4 },
{ 35196, 10, -4 },
{ 52795, 10, -4 },
{ 17875, 10, -4 },
{ 43856, 10, -4 },
{ 35196, 10, -4 },
{ 43856, 10, -4 },
{ 52795, 10, -4 },
{ 26536, 10, -4 },
{ 17875, 10, -4 },
{ 61856, 10, -4 },
{ 17875, 10, -4 },
{ 5268, 10, -3 },
{ 9215, 10, -4 },
{ 26536, 10, -4 },
{ 9215, 10, -4 },
{ 17875, 10, -4 },
{ 26536, 10, -4 },
{ 5896, 10, -4 },
{ 43808, 10, -4 },
{ 3121, 10, -3 },
{ 39181, 10, -4 },
{ 15755, 10, -4 },
{ 1177, 10, -3 },
{ 35196, 10, -4 },
{ 52724, 10, -4 },
{ 67965, 10, -4 },
{ 63947, 10, -4 },
{ 58879, 10, -4 },
{ 52608, 10, -4 },
{ 4648, 10, -3 },
{ 17875, 10, -4 },
{ 12506, 10, -4 },
{ 3846, 10, -4 },
{ 31905, 10, -4 },
{ 31905, 10, -4 },
{ 0, 10, 0 },
{ 7183, 10, -4 }
},
y {
{ 39161, 10, -4 },
{ 51605, 10, -4 },
{ 15143, 10, -4 },
{ 7095, 10, -4 },
{ 51814, 10, -4 },
{ 66814, 10, -4 },
{ 46467, 10, -4 },
{ 66814, 10, -4 },
{ 51814, 10, -4 },
{ 46814, 10, -4 },
{ 61814, 10, -4 },
{ 6716, 10, -3 },
{ 61814, 10, -4 },
{ 46814, 10, -4 },
{ 62022, 10, -4 },
{ 36814, 10, -4 },
{ 7716, 10, -3 },
{ 31814, 10, -4 },
{ 31814, 10, -4 },
{ 21814, 10, -4 },
{ 16814, 10, -4 },
{ 21814, 10, -4 },
{ 6065, 10, -4 },
{ 45614, 10, -4 },
{ 42064, 10, -4 },
{ 42064, 10, -4 },
{ 5264, 10, -3 },
{ 45737, 10, -4 },
{ 73014, 10, -4 },
{ 40267, 10, -4 },
{ 60961, 10, -4 },
{ 67859, 10, -4 },
{ 77231, 10, -4 },
{ 83359, 10, -4 },
{ 77088, 10, -4 },
{ 73014, 10, -4 },
{ 63714, 10, -4 },
{ 34914, 10, -4 },
{ 34914, 10, -4 },
{ 18714, 10, -4 },
{ 4147, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
16,
16,
18,
19,
20,
21
},
aid2 {
10,
18,
19,
20,
22,
21,
22
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 519, 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 5
},
{
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 3
},
{
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 2
},
{
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 '00000371E073B0000400000000000000000000000001200000003040
80000000000048810000001E00140000000C2CE19807330E83D00400A002244264008208012020
002988800E8C889D662284F91BB4302A64D0138EA807B0D0120E20000100000040004000020000
008000000000000000'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 "7-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3,5,8,8a-tetrahydr
o-1H-pyrimido[5,4-c]oxazin-7-ium-6-amine;chloride"
},
{
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 "7-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3,5,8,8a-tetrahydr
o-1H-pyrimido[5,4-c]oxazin-7-ium-6-amine;chloride"
},
{
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 "7-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3,5,8,8a-te
trahydro-1H-pyrimido[5,4-c]oxazin-7-ium-6-amine;chloride"
},
{
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 "7-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3,5,8,8a-tetrahydr
o-1H-pyrimido[5,4-c]oxazin-7-ium-6-amine;chloride"
},
{
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 "7-(1,3-benzodioxol-5-ylmethyl)-4-methyl-3,5,8,8a-tetrahydr
o-1H-pyrimido[5,4-c][1,2]oxazin-7-ium-6-amine;chloride"
},
{
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-methyl-7-piperonyl-3,5,8,8a-tetrahydro-1H-pyrimido[5,4-
c]oxazin-7-ium-6-yl)amine;chloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C15H18N4O3.ClH/c1-9-7-22-18-11-6-19(15(16)17-14(9
)11)5-10-2-3-12-13(4-10)21-8-20-12;/h2-4,11,18H,5-8H2,1H3,(H2,16,17);1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DUCAZFWZSLLUIL-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "338.1145682"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H19ClN4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "338.79"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C2C(C[N+](=C(N2)N)CC3=CC4=C(C=C3)OCO4)NOC1.[Cl-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C2C(C[N+](=C(N2)N)CC3=CC4=C(C=C3)OCO4)NOC1.[Cl-]"
},
{
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 { 808, 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 "338.1145682"
}
},
count {
heavy-atom 23,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}