PC-Compounds ::= {
{
id {
id cid 70661741
},
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,
60,
61,
62,
63,
64,
65,
66,
67
},
element {
f,
f,
f,
o,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
37,
37,
37,
38,
38,
38,
39
},
aid2 {
39,
39,
39,
15,
40,
67,
40,
15,
17,
44,
9,
23,
52,
27,
34,
37,
38,
12,
13,
14,
15,
13,
16,
41,
42,
43,
17,
18,
19,
20,
21,
22,
45,
23,
46,
25,
47,
24,
48,
24,
49,
26,
50,
26,
51,
27,
28,
29,
53,
30,
54,
31,
32,
33,
55,
35,
56,
34,
36,
57,
58,
36,
59,
60,
61,
62,
63,
64,
65,
66,
40
},
order {
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 14,
bottom 13,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 13,
bottom 16,
below 41,
parity clockwise,
type tetrahedral
},
planar {
left 28,
ltop 27,
lbottom 53,
right 29,
rtop 54,
rbottom 30,
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,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67
},
conformers {
{
x {
{ 74666, 10, -4 },
{ 61005, 10, -4 },
{ 64666, 10, -4 },
{ 48746, 10, -4 },
{ 86986, 10, -4 },
{ 78326, 10, -4 },
{ 32868, 10, -4 },
{ 67945, 10, -4 },
{ 77667, 10, -4 },
{ 139345, 10, -4 },
{ 32868, 10, -4 },
{ 403, 10, -2 },
{ 30789, 10, -4 },
{ 23358, 10, -4 },
{ 38746, 10, -4 },
{ 50081, 10, -4 },
{ 23358, 10, -4 },
{ 14418, 10, -4 },
{ 53171, 10, -4 },
{ 56772, 10, -4 },
{ 14418, 10, -4 },
{ 5357, 10, -4 },
{ 62953, 10, -4 },
{ 5357, 10, -4 },
{ 66554, 10, -4 },
{ 69644, 10, -4 },
{ 78715, 10, -4 },
{ 87384, 10, -4 },
{ 96035, 10, -4 },
{ 104704, 10, -4 },
{ 113356, 10, -4 },
{ 104721, 10, -4 },
{ 122025, 10, -4 },
{ 130676, 10, -4 },
{ 11339, 10, -3 },
{ 122042, 10, -4 },
{ 147997, 10, -4 },
{ 139362, 10, -4 },
{ 69666, 10, -4 },
{ 78326, 10, -4 },
{ 40624, 10, -4 },
{ 24593, 10, -4 },
{ 31652, 10, -4 },
{ 34784, 10, -4 },
{ 1449, 10, -3 },
{ 49023, 10, -4 },
{ 54856, 10, -4 },
{ 1449, 10, -3 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 70702, 10, -4 },
{ 65433, 10, -4 },
{ 87394, 10, -4 },
{ 96024, 10, -4 },
{ 113345, 10, -4 },
{ 99357, 10, -4 },
{ 126683, 10, -4 },
{ 134653, 10, -4 },
{ 113401, 10, -4 },
{ 127417, 10, -4 },
{ 144887, 10, -4 },
{ 153361, 10, -4 },
{ 151106, 10, -4 },
{ 145562, 10, -4 },
{ 139373, 10, -4 },
{ 133162, 10, -4 },
{ 92355, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 366, 10, -3 },
{ 1732, 10, -3 },
{ 86459, 10, -4 },
{ 866, 10, -3 },
{ 2366, 10, -3 },
{ 94549, 10, -4 },
{ 49412, 10, -4 },
{ 51488, 10, -4 },
{ 66268, 10, -4 },
{ 78369, 10, -4 },
{ 71677, 10, -4 },
{ 68587, 10, -4 },
{ 81459, 10, -4 },
{ 86459, 10, -4 },
{ 69598, 10, -4 },
{ 91459, 10, -4 },
{ 76112, 10, -4 },
{ 60088, 10, -4 },
{ 7703, 10, -3 },
{ 96805, 10, -4 },
{ 81251, 10, -4 },
{ 58008, 10, -4 },
{ 91667, 10, -4 },
{ 7495, 10, -3 },
{ 6544, 10, -3 },
{ 61373, 10, -4 },
{ 66358, 10, -4 },
{ 61343, 10, -4 },
{ 66328, 10, -4 },
{ 61313, 10, -4 },
{ 76328, 10, -4 },
{ 66298, 10, -4 },
{ 61283, 10, -4 },
{ 81313, 10, -4 },
{ 76298, 10, -4 },
{ 61253, 10, -4 },
{ 76268, 10, -4 },
{ 866, 10, -3 },
{ 1366, 10, -3 },
{ 65486, 10, -4 },
{ 68804, 10, -4 },
{ 62448, 10, -4 },
{ 100445, 10, -4 },
{ 69913, 10, -4 },
{ 5548, 10, -3 },
{ 82926, 10, -4 },
{ 103005, 10, -4 },
{ 7813, 10, -3 },
{ 94788, 10, -4 },
{ 79558, 10, -4 },
{ 43744, 10, -4 },
{ 72558, 10, -4 },
{ 55143, 10, -4 },
{ 55113, 10, -4 },
{ 79437, 10, -4 },
{ 56541, 10, -4 },
{ 56527, 10, -4 },
{ 87513, 10, -4 },
{ 79389, 10, -4 },
{ 55889, 10, -4 },
{ 58144, 10, -4 },
{ 66617, 10, -4 },
{ 76257, 10, -4 },
{ 82468, 10, -4 },
{ 76279, 10, -4 },
{ 1176, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
11,
12,
14,
14,
16,
16,
17,
18,
19,
20,
21,
22,
23,
25,
26,
30,
30,
31,
32,
33,
35
},
aid2 {
9,
23,
27,
13,
16,
17,
18,
19,
20,
21,
22,
23,
25,
24,
24,
26,
26,
27,
31,
32,
33,
35,
36,
36
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 85, 10, 1 }
},
{
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 8
},
{
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 5
},
{
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 '00000371E07BB180000000000000000000001800000162C000003060
C000000000005801F400001F00180800000F08C19E1432C8F3E30200AA0325F258009204002102
0018B9213864980820B2C0D5D184A408609C00C8C8071C88C08FC0000240000200008000048000
040000000000000000'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 "(1R,2S)-2-[3-[(E)-2-[3-[(dimethylamino)methyl]phenyl]vinyl
]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indoline]-2
'-one;2,2,2-trifluoroacetic acid"
},
{
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 "(2'S,3R)-2
'-[3-[(E)-2-[3-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-2-spiro
[1H-indole-3,1'-cyclopropane]one;2,2,2-trifluoroacetic acid"
},
{
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 "(2'S,3R)-2'-[3-[(E)-2-[3-[(
dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-in
dole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid"
},
{
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 "(2'S,3R)-2
'-[3-[(E)-2-[3-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H
-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid"
},
{
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 "(2'S,3R)-2
'-[3-[(E)-2-[3-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H
-indole-3,1'-cyclopropane]-2-one;2,2,2-tris(fluoranyl)ethanoic acid"
},
{
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 "(1R,2S)-2-[3-[(E)-2-[3-[(dimethylamino)methyl]phenyl]vinyl
]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indoline]-2
'-one;2,2,2-trifluoroacetic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H26N4O.C2HF3O2/c1-32(2)17-19-7-5-6-18(14-19)10
-13-24-21-12-11-20(15-26(21)31-30-24)23-16-28(23)22-8-3-4-9-25(22)29-27(28)33;
3-2(4,5)1(6)7/h3-15,23H,16-17H2,1-2H3,(H,29,33)(H,30,31);(H,6,7)/b13-10+;/t23-
,28-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TVBKDIMOGMSBQW-JIMDZKSISA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "548.20352522"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H27F3N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "548.6"
},
{
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)CC1=CC(=CC=C1)C=CC2=NNC3=C2C=CC(=C3)C4CC45C6=CC=CC=C6
NC5=O.C(=O)(C(F)(F)F)O"
},
{
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)CC1=CC(=CC=C1)/C=C/C2=NNC3=C2C=CC(=C3)[C@@H]4C[C@]45C
6=CC=CC=C6NC5=O.C(=O)(C(F)(F)F)O"
},
{
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 { 983, 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 "548.20352522"
}
},
count {
heavy-atom 40,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}