PC-Compounds ::= {
{
id {
id cid 24867527
},
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
},
element {
cl,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
5,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
17
},
aid2 {
39,
6,
11,
14,
4,
12,
34,
16,
6,
7,
8,
18,
9,
19,
10,
20,
21,
12,
22,
23,
13,
24,
25,
11,
26,
27,
28,
29,
13,
16,
15,
30,
31,
17,
32,
33,
35,
36,
37,
38
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 8,
bottom 7,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 2,
top 5,
bottom 9,
below 19,
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
},
conformers {
{
x {
{ 23364, 10, -4 },
{ 15169, 10, -4 },
{ 50891, 10, -4 },
{ 56727, 10, -4 },
{ 24109, 10, -4 },
{ 24109, 10, -4 },
{ 15169, 10, -4 },
{ 32769, 10, -4 },
{ 32769, 10, -4 },
{ 6109, 10, -4 },
{ 6109, 10, -4 },
{ 41429, 10, -4 },
{ 41429, 10, -4 },
{ 15285, 10, -4 },
{ 6683, 10, -4 },
{ 50891, 10, -4 },
{ 6799, 10, -4 },
{ 24174, 10, -4 },
{ 24156, 10, -4 },
{ 19215, 10, -4 },
{ 11233, 10, -4 },
{ 36754, 10, -4 },
{ 28784, 10, -4 },
{ 28784, 10, -4 },
{ 36754, 10, -4 },
{ 4018, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 4018, 10, -4 },
{ 17473, 10, -4 },
{ 21378, 10, -4 },
{ 4495, 10, -4 },
{ 59, 10, -3 },
{ 52818, 10, -4 },
{ 52818, 10, -4 },
{ 599, 10, -4 },
{ 687, 10, -3 },
{ 12998, 10, -4 },
{ 33364, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 56554, 10, -4 },
{ 74948, 10, -4 },
{ 66901, 10, -4 },
{ 71901, 10, -4 },
{ 61901, 10, -4 },
{ 77248, 10, -4 },
{ 76901, 10, -4 },
{ 56901, 10, -4 },
{ 72109, 10, -4 },
{ 61693, 10, -4 },
{ 71901, 10, -4 },
{ 61901, 10, -4 },
{ 46555, 10, -4 },
{ 41455, 10, -4 },
{ 58854, 10, -4 },
{ 31456, 10, -4 },
{ 80401, 10, -4 },
{ 55701, 10, -4 },
{ 81945, 10, -4 },
{ 82038, 10, -4 },
{ 8165, 10, -3 },
{ 8165, 10, -3 },
{ 52151, 10, -4 },
{ 52151, 10, -4 },
{ 77946, 10, -4 },
{ 71048, 10, -4 },
{ 62754, 10, -4 },
{ 55856, 10, -4 },
{ 40754, 10, -4 },
{ 47702, 10, -4 },
{ 47256, 10, -4 },
{ 40308, 10, -4 },
{ 80841, 10, -4 },
{ 5296, 10, -3 },
{ 31384, 10, -4 },
{ 25256, 10, -4 },
{ 31528, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
wedge-up,
wavy,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
5,
6,
12,
13
},
aid2 {
4,
12,
16,
18,
9,
13,
16
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 243, 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 "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07300000400000000000000000000000001600000003C40
00000000000058B18000001C00180000000D28C11E042E8093630000A203146740009004002080
0010392038441800208200D1C18484006098008848031080C00E00000000000000008001008000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[3,4-g]q
uinoline;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[3,4-g]q
uinoline;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(8aR)-5-propyl-1,4,4a,6,7,8,8a
,9-octahydropyrazolo[3,4-g]quinoline;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[3,4-g]q
uinoline;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[3,4-g]q
uinoline;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(8aR)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[3,4-g]q
uinoline;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C13H21N3.ClH/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)1
6)9-14-15-12;/h9-10,13H,2-8H2,1H3,(H,14,15);1H/t10-,13?;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HJHVRVJTYPKTHX-HXOUFFEYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "255.1502254"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C13H22ClN3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "255.79"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCN1CCCC2C1CC3=C(C2)NN=C3.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCN1CCC[C@H]2C1CC3=C(C2)NN=C3.Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 319, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "255.1502254"
}
},
count {
heavy-atom 17,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}