PC-Compounds ::= {
{
id {
id cid 70661795
},
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,
71,
72
},
element {
f,
f,
f,
o,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
12,
13,
13,
14,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
28,
28,
29,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
39,
40,
40,
41,
41,
42,
43
},
aid2 {
43,
43,
43,
18,
25,
31,
40,
41,
44,
72,
44,
18,
20,
48,
11,
26,
55,
30,
35,
36,
38,
38,
39,
15,
16,
17,
18,
16,
19,
45,
46,
47,
20,
21,
22,
23,
24,
25,
49,
26,
50,
28,
51,
27,
52,
27,
29,
53,
29,
54,
30,
32,
56,
57,
58,
33,
59,
34,
60,
37,
39,
40,
61,
62,
41,
63,
64,
42,
65,
42,
66,
67,
68,
69,
70,
71,
44
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 15,
top 17,
bottom 16,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 16,
bottom 19,
below 45,
parity clockwise,
type tetrahedral
},
planar {
left 32,
ltop 30,
lbottom 59,
right 33,
rtop 60,
rbottom 34,
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,
71,
72
},
conformers {
{
x {
{ 83727, 10, -4 },
{ 70066, 10, -4 },
{ 73727, 10, -4 },
{ 6609, 10, -3 },
{ 14061, 10, -4 },
{ 165393, 10, -4 },
{ 96047, 10, -4 },
{ 87387, 10, -4 },
{ 50212, 10, -4 },
{ 8529, 10, -3 },
{ 95011, 10, -4 },
{ 148055, 10, -4 },
{ 139369, 10, -4 },
{ 50212, 10, -4 },
{ 57644, 10, -4 },
{ 48133, 10, -4 },
{ 40702, 10, -4 },
{ 5609, 10, -3 },
{ 67425, 10, -4 },
{ 40702, 10, -4 },
{ 31762, 10, -4 },
{ 70515, 10, -4 },
{ 74116, 10, -4 },
{ 31762, 10, -4 },
{ 22702, 10, -4 },
{ 80297, 10, -4 },
{ 22702, 10, -4 },
{ 83898, 10, -4 },
{ 86988, 10, -4 },
{ 96059, 10, -4 },
{ 5381, 10, -4 },
{ 104728, 10, -4 },
{ 113379, 10, -4 },
{ 122048, 10, -4 },
{ 148072, 10, -4 },
{ 156707, 10, -4 },
{ 122066, 10, -4 },
{ 139386, 10, -4 },
{ 1307, 10, -2 },
{ 156741, 10, -4 },
{ 165376, 10, -4 },
{ 130735, 10, -4 },
{ 78727, 10, -4 },
{ 87387, 10, -4 },
{ 57968, 10, -4 },
{ 41937, 10, -4 },
{ 48996, 10, -4 },
{ 52128, 10, -4 },
{ 31834, 10, -4 },
{ 66367, 10, -4 },
{ 72201, 10, -4 },
{ 31834, 10, -4 },
{ 17344, 10, -4 },
{ 88047, 10, -4 },
{ 82778, 10, -4 },
{ 8461, 10, -4 },
{ 0, 10, 0 },
{ 2302, 10, -4 },
{ 104739, 10, -4 },
{ 113369, 10, -4 },
{ 145962, 10, -4 },
{ 141965, 10, -4 },
{ 152713, 10, -4 },
{ 160684, 10, -4 },
{ 116702, 10, -4 },
{ 130689, 10, -4 },
{ 160735, 10, -4 },
{ 152764, 10, -4 },
{ 167486, 10, -4 },
{ 171483, 10, -4 },
{ 130745, 10, -4 },
{ 101417, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 366, 10, -3 },
{ 1732, 10, -3 },
{ 8645, 10, -3 },
{ 76209, 10, -4 },
{ 91245, 10, -4 },
{ 866, 10, -3 },
{ 2366, 10, -3 },
{ 9454, 10, -3 },
{ 49404, 10, -4 },
{ 51479, 10, -4 },
{ 81275, 10, -4 },
{ 6629, 10, -3 },
{ 7836, 10, -3 },
{ 71669, 10, -4 },
{ 68579, 10, -4 },
{ 8145, 10, -3 },
{ 8645, 10, -3 },
{ 6959, 10, -3 },
{ 9145, 10, -3 },
{ 76104, 10, -4 },
{ 60079, 10, -4 },
{ 77021, 10, -4 },
{ 96797, 10, -4 },
{ 81242, 10, -4 },
{ 58, 10, -1 },
{ 91658, 10, -4 },
{ 74942, 10, -4 },
{ 65431, 10, -4 },
{ 61364, 10, -4 },
{ 81175, 10, -4 },
{ 6635, 10, -3 },
{ 61335, 10, -4 },
{ 6632, 10, -3 },
{ 91275, 10, -4 },
{ 7626, 10, -3 },
{ 7632, 10, -3 },
{ 7629, 10, -3 },
{ 61305, 10, -4 },
{ 9626, 10, -3 },
{ 81245, 10, -4 },
{ 81305, 10, -4 },
{ 866, 10, -3 },
{ 1366, 10, -3 },
{ 65477, 10, -4 },
{ 68795, 10, -4 },
{ 62439, 10, -4 },
{ 100437, 10, -4 },
{ 69904, 10, -4 },
{ 55472, 10, -4 },
{ 82918, 10, -4 },
{ 102996, 10, -4 },
{ 94779, 10, -4 },
{ 79549, 10, -4 },
{ 43736, 10, -4 },
{ 86557, 10, -4 },
{ 84255, 10, -4 },
{ 75794, 10, -4 },
{ 7255, 10, -3 },
{ 55135, 10, -4 },
{ 97104, 10, -4 },
{ 90208, 10, -4 },
{ 71517, 10, -4 },
{ 71503, 10, -4 },
{ 79429, 10, -4 },
{ 55105, 10, -4 },
{ 101002, 10, -4 },
{ 101016, 10, -4 },
{ 75415, 10, -4 },
{ 82311, 10, -4 },
{ 87505, 10, -4 },
{ 1176, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
13,
13,
14,
15,
17,
17,
19,
19,
20,
21,
22,
23,
24,
25,
26,
28,
29,
34,
34,
37,
38
},
aid2 {
11,
26,
30,
38,
39,
16,
19,
20,
21,
22,
23,
24,
25,
26,
28,
27,
27,
29,
29,
30,
37,
39,
42,
42
}
}
}
}
}
},
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 { 963, 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 11
},
{
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 '00000371E07BB980000000000000000000001800000162C000003C78
8100000000005801FC00001F00180800000F0CE19E163FFEF3EB1600AA0337F77C00928C293122
2019F9213E6C988E26F2C4FDDB87B4286CDC13D8E827BCDCF2CFC0400140000200008080028000
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)-5
'-methoxy-2-[3-[(E)-2-(6-morpholino-3-pyridyl)vinyl]-1H-indazol-6-yl]spiro[cyc
lopropane-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)-5-methoxy-2
'-[3-[(E)-2-[6-(4-morpholinyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]-2-spiro[1
H-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)-5-methoxy-2'-[3-[(E)-2-(6-morpholin-4-ylpyridin-3-yl)ethenyl]-1H-indazol-6-yl]spiro[1H
-indole-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)-5-methoxy-2
'-[3-[(E)-2-(6-morpholin-4-ylpyridin-3-yl)ethenyl]-1H-indazol-6-yl]spiro[1H-in
dole-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)-5-methoxy-2
'-[3-[(E)-2-(6-morpholin-4-ylpyridin-3-yl)ethenyl]-1H-indazol-6-yl]spiro[1H-in
dole-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)-5
'-methoxy-2-[3-[(E)-2-(6-morpholino-3-pyridyl)vinyl]-1H-indazol-6-yl]spiro[cyc
lopropane-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/C29H27N5O3.C2HF3O2/c1-36-20-5-8-25-22(15-20)29(28
(35)31-25)16-23(29)19-4-6-21-24(32-33-26(21)14-19)7-2-18-3-9-27(30-17-18)34-10
-12-37-13-11-34;3-2(4,5)1(6)7/h2-9,14-15,17,23H,10-13,16H2,1H3,(H,31,35)(H,32,
33);(H,6,7)/b7-2+;/t23-,29-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WNRUEMJKTWDHKV-MHXCXXGZSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "607.20425350"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H28F3N5O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "607.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC2=C(C=C1)NC(=O)C23CC3C4=CC5=C(C=C4)C(=NN5)C=CC6=CN=
C(C=C6)N7CCOCC7.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 "COC1=CC2=C(C=C1)NC(=O)[C@@]23C[C@H]3C4=CC5=C(C=C4)C(=NN5)/
C=C/C6=CN=C(C=C6)N7CCOCC7.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 { 13, 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 "607.20425350"
}
},
count {
heavy-atom 44,
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
}
}
}