PC-Compounds ::= {
{
id {
id cid 51575724
},
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
},
element {
o,
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
},
charge {
{
aid 2,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
10,
10,
10,
12,
12,
13,
13,
13,
14,
14,
14,
16,
16,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
24,
24,
24
},
aid2 {
11,
9,
15,
36,
4,
15,
37,
17,
38,
6,
7,
13,
14,
9,
25,
26,
11,
27,
28,
9,
10,
11,
12,
16,
29,
15,
17,
30,
31,
32,
33,
34,
35,
18,
19,
20,
21,
39,
22,
40,
41,
42,
43,
23,
44,
23,
45,
24,
46,
47,
48
},
order {
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 8,
top 12,
bottom 16,
below 29,
parity clockwise,
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
},
conformers {
{
x {
{ 39176, 10, -4 },
{ 5666, 10, -3 },
{ 74783, 10, -4 },
{ 80619, 10, -4 },
{ 3, 10, 0 },
{ 39061, 10, -4 },
{ 3, 10, 0 },
{ 48, 10, -1 },
{ 48, 10, -1 },
{ 5666, 10, -3 },
{ 39061, 10, -4 },
{ 6532, 10, -3 },
{ 2, 10, 0 },
{ 25033, 10, -4 },
{ 6532, 10, -3 },
{ 5666, 10, -3 },
{ 74783, 10, -4 },
{ 48, 10, -1 },
{ 6532, 10, -3 },
{ 77889, 10, -4 },
{ 48, 10, -1 },
{ 6532, 10, -3 },
{ 5666, 10, -3 },
{ 5666, 10, -3 },
{ 35124, 10, -4 },
{ 43107, 10, -4 },
{ 27909, 10, -4 },
{ 23891, 10, -4 },
{ 51291, 10, -4 },
{ 19976, 10, -4 },
{ 138, 10, -2 },
{ 20024, 10, -4 },
{ 19652, 10, -4 },
{ 21954, 10, -4 },
{ 30415, 10, -4 },
{ 5666, 10, -3 },
{ 76709, 10, -4 },
{ 86819, 10, -4 },
{ 42631, 10, -4 },
{ 7069, 10, -3 },
{ 83783, 10, -4 },
{ 79815, 10, -4 },
{ 71996, 10, -4 },
{ 42631, 10, -4 },
{ 7069, 10, -3 },
{ 6286, 10, -3 },
{ 5666, 10, -3 },
{ 5046, 10, -3 }
},
y {
{ 3446, 10, -4 },
{ -269, 10, -2 },
{ -24947, 10, -4 },
{ -169, 10, -2 },
{ -22108, 10, -4 },
{ -27247, 10, -4 },
{ -11692, 10, -4 },
{ -119, 10, -2 },
{ -219, 10, -2 },
{ -69, 10, -2 },
{ -6553, 10, -4 },
{ -119, 10, -2 },
{ -22147, 10, -4 },
{ -30788, 10, -4 },
{ -219, 10, -2 },
{ 31, 10, -2 },
{ -8853, 10, -4 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ 653, 10, -4 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 231, 10, -2 },
{ 331, 10, -2 },
{ -32037, 10, -4 },
{ -31944, 10, -4 },
{ -5855, 10, -4 },
{ -12753, 10, -4 },
{ -38, 10, -2 },
{ -15947, 10, -4 },
{ -22171, 10, -4 },
{ -28347, 10, -4 },
{ -27708, 10, -4 },
{ -36169, 10, -4 },
{ -33867, 10, -4 },
{ -331, 10, -2 },
{ -3084, 10, -3 },
{ -169, 10, -2 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ -1274, 10, -4 },
{ 6546, 10, -4 },
{ 2579, 10, -4 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 331, 10, -2 },
{ 393, 10, -2 },
{ 331, 10, -2 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
16,
16,
18,
19,
21,
22
},
aid2 {
16,
18,
19,
21,
22,
23,
23
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 675, 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 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 1
},
{
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 '00000371E07B20000000000000000000000000000001000000003040
80000000000040810000001E00180000000F0C819800330082E20000A802A6726400820001A000
0218A8012000D80820328091108020002090000889471889C08FC0000000000000008000000000
000000000000000000'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 "(4R)-3,7,7-trimethyl-4-(p-tolyl)-2,4,6,8-tetrahydro-1H-pyr
azolo[3,4-b]quinolin-9-ium-5-one"
},
{
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 "(4R)-3,7,7-trimethyl-4-(4-methylphenyl)-2,4,6,8-tetrahydro
-1H-pyrazolo[3,4-b]quinolin-9-ium-5-one"
},
{
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 "(4R)-3,7,7-trimethyl-4-(4-methylphenyl)-2,4,6,8-tet
rahydro-1H-pyrazolo[3,4-b]quinolin-9-ium-5-one"
},
{
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 "(4R)-3,7,7-trimethyl-4-(4-methylphenyl)-2,4,6,8-tetrahydro
-1H-pyrazolo[3,4-b]quinolin-9-ium-5-one"
},
{
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 "(4R)-3,7,7-trimethyl-4-(4-methylphenyl)-2,4,6,8-tetrahydro
-1H-pyrazolo[3,4-b]quinolin-9-ium-5-one"
},
{
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 "(4R)-3,7,7-trimethyl-4-(p-tolyl)-2,4,6,8-tetrahydro-1H-pyr
azolo[3,4-b]quinolin-9-ium-5-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H23N3O/c1-11-5-7-13(8-6-11)17-16-12(2)22-23-19
(16)21-14-9-20(3,4)10-15(24)18(14)17/h5-8,17H,9-10H2,1-4H3,(H2,21,22,23)/p+1/t
17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GQFUYSHWMLTFPZ-QGZVFWFLSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 31, 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 "322.191937398"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H24N3O+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "322.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)C2C3=C(NNC3=[NH+]C4=C2C(=O)CC(C4)(C)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)[C@@H]2C3=C(NNC3=[NH+]C4=C2C(=O)CC(C4)(C)C)C"
},
{
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 { 551, 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 "322.191937398"
}
},
count {
heavy-atom 24,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}