PC-Compounds ::= {
{
id {
id cid 53245599
},
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,
55,
56,
57,
58,
59
},
element {
f,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
13,
14,
15,
15,
16,
16,
17,
17,
18,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
33,
33,
33,
34,
34,
34
},
aid2 {
32,
18,
33,
19,
34,
8,
11,
13,
6,
12,
14,
23,
30,
31,
9,
15,
12,
17,
12,
13,
14,
16,
35,
36,
37,
20,
18,
38,
21,
22,
19,
39,
19,
26,
27,
24,
40,
25,
41,
24,
25,
42,
43,
28,
44,
29,
45,
32,
46,
32,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
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,
55,
56,
57,
58,
59
},
conformers {
{
x {
{ 23572, 10, -4 },
{ 80641, 10, -4 },
{ 62902, 10, -4 },
{ 62781, 10, -4 },
{ 35998, 10, -4 },
{ 30162, 10, -4 },
{ 71441, 10, -4 },
{ 62781, 10, -4 },
{ 54121, 10, -4 },
{ 4546, 10, -3 },
{ 71441, 10, -4 },
{ 4546, 10, -3 },
{ 54121, 10, -4 },
{ 35998, 10, -4 },
{ 71881, 10, -4 },
{ 71441, 10, -4 },
{ 5396, 10, -3 },
{ 71961, 10, -4 },
{ 62941, 10, -4 },
{ 32892, 10, -4 },
{ 80102, 10, -4 },
{ 62781, 10, -4 },
{ 71441, 10, -4 },
{ 80102, 10, -4 },
{ 62781, 10, -4 },
{ 23107, 10, -4 },
{ 3957, 10, -3 },
{ 2, 10, 0 },
{ 36464, 10, -4 },
{ 80102, 10, -4 },
{ 62781, 10, -4 },
{ 26678, 10, -4 },
{ 89282, 10, -4 },
{ 54222, 10, -4 },
{ 77547, 10, -4 },
{ 73562, 10, -4 },
{ 54121, 10, -4 },
{ 77214, 10, -4 },
{ 48555, 10, -4 },
{ 85471, 10, -4 },
{ 57412, 10, -4 },
{ 85471, 10, -4 },
{ 57412, 10, -4 },
{ 18966, 10, -4 },
{ 45637, 10, -4 },
{ 13933, 10, -4 },
{ 40604, 10, -4 },
{ 77002, 10, -4 },
{ 85471, 10, -4 },
{ 83202, 10, -4 },
{ 59681, 10, -4 },
{ 57412, 10, -4 },
{ 65881, 10, -4 },
{ 86161, 10, -4 },
{ 94639, 10, -4 },
{ 92402, 10, -4 },
{ 57302, 10, -4 },
{ 48841, 10, -4 },
{ 51143, 10, -4 }
},
y {
{ -38898, 10, -4 },
{ 32622, 10, -4 },
{ 42863, 10, -4 },
{ 217, 10, -3 },
{ 15218, 10, -4 },
{ 717, 10, -3 },
{ -4283, 10, -3 },
{ 1217, 10, -3 },
{ 1717, 10, -3 },
{ 217, 10, -3 },
{ -283, 10, -3 },
{ 1217, 10, -3 },
{ -283, 10, -3 },
{ -877, 10, -4 },
{ 17239, 10, -4 },
{ -1283, 10, -3 },
{ 27586, 10, -4 },
{ 27655, 10, -4 },
{ 32863, 10, -4 },
{ -10382, 10, -4 },
{ -1783, 10, -3 },
{ -1783, 10, -3 },
{ -3283, 10, -3 },
{ -2783, 10, -3 },
{ -2783, 10, -3 },
{ -12444, 10, -4 },
{ -17825, 10, -4 },
{ -2195, 10, -3 },
{ -2733, 10, -3 },
{ -4783, 10, -3 },
{ -4783, 10, -3 },
{ -29392, 10, -4 },
{ 27588, 10, -4 },
{ 4783, 10, -3 },
{ -3906, 10, -4 },
{ 2997, 10, -4 },
{ -903, 10, -3 },
{ 14077, 10, -4 },
{ 30623, 10, -4 },
{ -1473, 10, -3 },
{ -1473, 10, -3 },
{ -3093, 10, -3 },
{ -3093, 10, -3 },
{ -783, 10, -3 },
{ -16546, 10, -4 },
{ -23228, 10, -4 },
{ -31945, 10, -4 },
{ -53199, 10, -4 },
{ -5093, 10, -3 },
{ -4246, 10, -3 },
{ -4246, 10, -3 },
{ -5093, 10, -3 },
{ -53199, 10, -4 },
{ 22231, 10, -4 },
{ 24468, 10, -4 },
{ 32946, 10, -4 },
{ 53211, 10, -4 },
{ 50909, 10, -4 },
{ 42448, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
6,
8,
8,
9,
9,
10,
10,
15,
16,
16,
17,
18,
20,
20,
21,
22,
23,
23,
26,
27,
28,
29
},
aid2 {
8,
13,
6,
12,
14,
9,
15,
12,
17,
13,
14,
18,
21,
22,
19,
19,
26,
27,
24,
25,
24,
25,
28,
29,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 653, 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 6
},
{
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 0
},
{
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 6
},
{
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 '00000371E07BB1000000000000000000000000000001600000003C60
C1000000000058B1D400001F00080000000C0CC19E0E3EC6F30C1400A20334674400928C203122
2018D8203EEC980D26E2C4F1DB84B42A66C819CAE807B0D0F30E28400102000240005080020400
048000000000000000'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 "4-[[3-(4-fluorophenyl)-7,8-dimethoxy-pyrazolo[4,3-c]quinol
in-5-yl]methyl]-N,N-dimethyl-aniline"
},
{
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 "4-[[3-(4-fluorophenyl)-7,8-dimethoxy-5-pyrazolo[4,3-c]quin
olinyl]methyl]-N,N-dimethylaniline"
},
{
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 "4-[[3-(4-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinoli
n-5-yl]methyl]-N,N-dimethylaniline"
},
{
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 "4-[[3-(4-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinoli
n-5-yl]methyl]-N,N-dimethylaniline"
},
{
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 "4-[[3-(4-fluorophenyl)-7,8-dimethoxy-pyrazolo[4,3-c]quinol
in-5-yl]methyl]-N,N-dimethyl-aniline"
},
{
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-[[3-(4-fluorophenyl)-7,8-dimethoxy-pyrazolo[4,3-c]quino
lin-5-yl]methyl]phenyl]-dimethyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H25FN4O2/c1-31(2)20-11-5-17(6-12-20)15-32-16-2
2-26(18-7-9-19(28)10-8-18)29-30-27(22)21-13-24(33-3)25(34-4)14-23(21)32/h5-14,
16H,15H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XBJVEHNMOKHCMM-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 44, 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 "456.19615422"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H25FN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "456.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C1=CC=C(C=C1)CN2C=C3C(=NN=C3C4=CC(=C(C=C42)OC)OC)C5=C
C=C(C=C5)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C1=CC=C(C=C1)CN2C=C3C(=NN=C3C4=CC(=C(C=C42)OC)OC)C5=C
C=C(C=C5)F"
},
{
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 { 524, 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 "456.19615422"
}
},
count {
heavy-atom 34,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}