PC-Compounds ::= {
{
id {
id cid 70661817
},
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,
68,
69,
70
},
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,
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,
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,
27,
27,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
34,
35,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40
},
aid2 {
40,
40,
40,
15,
41,
70,
41,
15,
17,
45,
9,
23,
55,
28,
37,
38,
39,
12,
13,
14,
15,
13,
16,
42,
43,
44,
17,
18,
19,
20,
21,
22,
46,
23,
47,
25,
48,
24,
49,
24,
27,
26,
50,
26,
51,
28,
52,
53,
54,
29,
30,
56,
31,
57,
32,
33,
35,
58,
36,
59,
35,
36,
37,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
41
},
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,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 13,
bottom 14,
below 15,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 13,
bottom 16,
below 42,
parity any,
type tetrahedral
},
planar {
left 29,
ltop 28,
lbottom 56,
right 30,
rtop 57,
rbottom 31,
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,
68,
69,
70
},
conformers {
{
x {
{ 69009, 10, -4 },
{ 65348, 10, -4 },
{ 79009, 10, -4 },
{ 57387, 10, -4 },
{ 91329, 10, -4 },
{ 82669, 10, -4 },
{ 41509, 10, -4 },
{ 76586, 10, -4 },
{ 86308, 10, -4 },
{ 148003, 10, -4 },
{ 41509, 10, -4 },
{ 4894, 10, -3 },
{ 3943, 10, -3 },
{ 31998, 10, -4 },
{ 47387, 10, -4 },
{ 58722, 10, -4 },
{ 31998, 10, -4 },
{ 23059, 10, -4 },
{ 61812, 10, -4 },
{ 65413, 10, -4 },
{ 23059, 10, -4 },
{ 13998, 10, -4 },
{ 71594, 10, -4 },
{ 13998, 10, -4 },
{ 75195, 10, -4 },
{ 78285, 10, -4 },
{ 5357, 10, -4 },
{ 87356, 10, -4 },
{ 96025, 10, -4 },
{ 104676, 10, -4 },
{ 113345, 10, -4 },
{ 113362, 10, -4 },
{ 121997, 10, -4 },
{ 130683, 10, -4 },
{ 122031, 10, -4 },
{ 130666, 10, -4 },
{ 139352, 10, -4 },
{ 156672, 10, -4 },
{ 147986, 10, -4 },
{ 74009, 10, -4 },
{ 82669, 10, -4 },
{ 49265, 10, -4 },
{ 33234, 10, -4 },
{ 40293, 10, -4 },
{ 43425, 10, -4 },
{ 23131, 10, -4 },
{ 57663, 10, -4 },
{ 63497, 10, -4 },
{ 23131, 10, -4 },
{ 8641, 10, -4 },
{ 79343, 10, -4 },
{ 2237, 10, -4 },
{ 0, 10, 0 },
{ 8478, 10, -4 },
{ 74074, 10, -4 },
{ 96035, 10, -4 },
{ 104665, 10, -4 },
{ 107998, 10, -4 },
{ 121986, 10, -4 },
{ 122042, 10, -4 },
{ 136029, 10, -4 },
{ 143345, 10, -4 },
{ 135375, 10, -4 },
{ 159763, 10, -4 },
{ 162047, 10, -4 },
{ 153581, 10, -4 },
{ 141786, 10, -4 },
{ 147975, 10, -4 },
{ 154186, 10, -4 },
{ 96698, 10, -4 }
},
y {
{ 1732, 10, -3 },
{ 366, 10, -3 },
{ 0, 10, 0 },
{ 86457, 10, -4 },
{ 866, 10, -3 },
{ 2366, 10, -3 },
{ 94547, 10, -4 },
{ 49411, 10, -4 },
{ 51486, 10, -4 },
{ 76266, 10, -4 },
{ 78367, 10, -4 },
{ 71675, 10, -4 },
{ 68585, 10, -4 },
{ 81457, 10, -4 },
{ 86457, 10, -4 },
{ 69596, 10, -4 },
{ 91457, 10, -4 },
{ 7611, 10, -3 },
{ 60086, 10, -4 },
{ 77028, 10, -4 },
{ 96804, 10, -4 },
{ 81249, 10, -4 },
{ 58007, 10, -4 },
{ 91665, 10, -4 },
{ 74949, 10, -4 },
{ 65438, 10, -4 },
{ 76215, 10, -4 },
{ 61371, 10, -4 },
{ 66356, 10, -4 },
{ 61341, 10, -4 },
{ 66326, 10, -4 },
{ 76326, 10, -4 },
{ 61311, 10, -4 },
{ 76296, 10, -4 },
{ 81311, 10, -4 },
{ 66296, 10, -4 },
{ 81281, 10, -4 },
{ 81251, 10, -4 },
{ 66266, 10, -4 },
{ 866, 10, -3 },
{ 1366, 10, -3 },
{ 65484, 10, -4 },
{ 68802, 10, -4 },
{ 62446, 10, -4 },
{ 100444, 10, -4 },
{ 69911, 10, -4 },
{ 55478, 10, -4 },
{ 82924, 10, -4 },
{ 103003, 10, -4 },
{ 94786, 10, -4 },
{ 79556, 10, -4 },
{ 81573, 10, -4 },
{ 73095, 10, -4 },
{ 70858, 10, -4 },
{ 43742, 10, -4 },
{ 72556, 10, -4 },
{ 55141, 10, -4 },
{ 79436, 10, -4 },
{ 55111, 10, -4 },
{ 87511, 10, -4 },
{ 63187, 10, -4 },
{ 86024, 10, -4 },
{ 86038, 10, -4 },
{ 75877, 10, -4 },
{ 84342, 10, -4 },
{ 86626, 10, -4 },
{ 66277, 10, -4 },
{ 60066, 10, -4 },
{ 66256, 10, -4 },
{ 1176, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
wavy,
wavy,
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,
31,
31,
32,
33,
34,
34
},
aid2 {
9,
23,
28,
13,
16,
17,
18,
19,
20,
21,
22,
23,
25,
24,
24,
26,
26,
28,
32,
33,
35,
36,
35,
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 { 872, 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 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
0018B9213864980820B2C0D5D184A408609C00C8C8071C88C08FC8000240000200009000048000
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 "2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]vinyl]-1H-ind
azol-6-yl]-5'-methyl-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
'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methy
l-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'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]
ethenyl]-1H-indazol-6-yl]-5-methylspiro[1H-indole-3,1'-cycl
opropane]-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
'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methy
lspiro[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
'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methy
l-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 "2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]vinyl]-1H-ind
azol-6-yl]-5'-methyl-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/C29H28N4O.C2HF3O2/c1-18-4-12-26-23(14-18)29(28(34
)30-26)16-24(29)21-10-11-22-25(31-32-27(22)15-21)13-9-19-5-7-20(8-6-19)17-33(2
)3;3-2(4,5)1(6)7/h4-15,24H,16-17H2,1-3H3,(H,30,34)(H,31,32);(H,6,7)/b13-9+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PZKVJNHIBAWZHA-KJEVSKRMSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "562.21917529"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H29F3N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "562.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC2=C(C=C1)NC(=O)C23CC3C4=CC5=C(C=C4)C(=NN5)C=CC6=CC=C
(C=C6)CN(C)C.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 "CC1=CC2=C(C=C1)NC(=O)C23CC3C4=CC5=C(C=C4)C(=NN5)/C=C/C6=CC
=C(C=C6)CN(C)C.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 "562.21917529"
}
},
count {
heavy-atom 41,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}