PC-Compounds ::= {
{
id {
id cid 21600854
},
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,
c,
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,
2,
3,
3,
3,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
10,
10,
10,
12,
12,
12,
13,
13,
13,
14,
14,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
11,
9,
15,
4,
15,
38,
16,
39,
6,
7,
12,
13,
9,
26,
27,
11,
28,
29,
9,
10,
11,
14,
17,
30,
31,
32,
33,
34,
35,
36,
15,
16,
18,
19,
37,
40,
41,
42,
20,
43,
21,
22,
23,
44,
24,
45,
25,
46,
25,
47,
48
},
order {
double,
single,
double,
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,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 8,
top 14,
bottom 17,
below 30,
parity any,
type tetrahedral
},
planar {
left 17,
ltop 10,
lbottom 37,
right 19,
rtop 43,
rbottom 20,
parity opposite,
type planar
}
},
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 },
{ 2, 10, 0 },
{ 25033, 10, -4 },
{ 6532, 10, -3 },
{ 6532, 10, -3 },
{ 74783, 10, -4 },
{ 5666, 10, -3 },
{ 77889, 10, -4 },
{ 6532, 10, -3 },
{ 6532, 10, -3 },
{ 73981, 10, -4 },
{ 5666, 10, -3 },
{ 73981, 10, -4 },
{ 5666, 10, -3 },
{ 6532, 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 },
{ 51291, 10, -4 },
{ 76709, 10, -4 },
{ 86819, 10, -4 },
{ 83783, 10, -4 },
{ 79815, 10, -4 },
{ 71996, 10, -4 },
{ 7069, 10, -3 },
{ 7935, 10, -3 },
{ 51291, 10, -4 },
{ 7935, 10, -3 },
{ 51291, 10, -4 },
{ 6532, 10, -3 }
},
y {
{ -184, 10, -4 },
{ -3053, 10, -3 },
{ -28577, 10, -4 },
{ -2053, 10, -3 },
{ -25738, 10, -4 },
{ -30876, 10, -4 },
{ -15322, 10, -4 },
{ -1553, 10, -3 },
{ -2553, 10, -3 },
{ -1053, 10, -3 },
{ -10183, 10, -4 },
{ -25776, 10, -4 },
{ -34417, 10, -4 },
{ -1553, 10, -3 },
{ -2553, 10, -3 },
{ -12482, 10, -4 },
{ -53, 10, -3 },
{ -2977, 10, -4 },
{ 447, 10, -3 },
{ 1447, 10, -3 },
{ 1947, 10, -3 },
{ 1947, 10, -3 },
{ 2947, 10, -3 },
{ 2947, 10, -3 },
{ 3447, 10, -3 },
{ -35666, 10, -4 },
{ -35574, 10, -4 },
{ -9485, 10, -4 },
{ -16382, 10, -4 },
{ -743, 10, -3 },
{ -19576, 10, -4 },
{ -258, 10, -2 },
{ -31976, 10, -4 },
{ -31338, 10, -4 },
{ -39799, 10, -4 },
{ -37497, 10, -4 },
{ 257, 10, -3 },
{ -3447, 10, -3 },
{ -2053, 10, -3 },
{ -4903, 10, -4 },
{ 2916, 10, -4 },
{ -1051, 10, -4 },
{ 137, 10, -3 },
{ 1637, 10, -3 },
{ 1637, 10, -3 },
{ 3257, 10, -3 },
{ 3257, 10, -3 },
{ 4067, 10, -3 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
20,
20,
21,
22,
23,
24
},
aid2 {
17,
21,
22,
23,
24,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 717, 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 3
},
{
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 2
},
{
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 '00000371E07B20000000000000000000000000000001000000003040
80000000000040810000001E00180000000F0C819800330082620000A802A67264008200012000
0218A8012000D80820328091108020002090000889471881C00F00000000000000000000000000
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 "3,7,7-trimethyl-4-[(E)-styryl]-2,4,6,8-tetrahydro-1H-pyraz
olo[3,4-b]quinolin-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 "3,7,7-trimethyl-4-[(E)-2-phenylethenyl]-2,4,6,8-tetrahydro
-1H-pyrazolo[3,4-b]quinolin-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 "3,7,7-trimethyl-4-[(E)-2-phenylethenyl]-2,4,6,8-tet
rahydro-1H-pyrazolo[3,4-b]quinolin-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 "3,7,7-trimethyl-4-[(E)-2-phenylethenyl]-2,4,6,8-tetrahydro
-1H-pyrazolo[3,4-b]quinolin-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 "3,7,7-trimethyl-4-[(E)-2-phenylethenyl]-2,4,6,8-tetrahydro
-1H-pyrazolo[3,4-b]quinolin-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 "3,7,7-trimethyl-4-[(E)-styryl]-2,4,6,8-tetrahydro-1H-pyraz
olo[3,4-b]quinolin-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/C21H23N3O/c1-13-18-15(10-9-14-7-5-4-6-8-14)19-16(
22-20(18)24-23-13)11-21(2,3)12-17(19)25/h4-10,15H,11-12H2,1-3H3,(H2,22,23,24)/
b10-9+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WZMXLBYAQQJMIJ-MDZDMXLPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "333.184112366"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H23N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "333.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C2C(C3=C(CC(CC3=O)(C)C)N=C2NN1)C=CC4=CC=CC=C4"
},
{
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(C3=C(CC(CC3=O)(C)C)N=C2NN1)/C=C/C4=CC=CC=C4"
},
{
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 { 535, 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 "333.184112366"
}
},
count {
heavy-atom 25,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}