PC-Compounds ::= {
{
id {
id cid 70661842
},
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
},
element {
f,
f,
f,
o,
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,
6,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
26,
26,
27,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
39,
39,
39,
40,
40,
40,
41
},
aid2 {
41,
41,
41,
16,
23,
29,
42,
71,
42,
16,
18,
46,
10,
24,
53,
28,
37,
39,
40,
13,
14,
15,
16,
14,
17,
43,
44,
45,
18,
19,
20,
21,
22,
23,
47,
24,
48,
26,
49,
25,
50,
25,
27,
51,
27,
52,
28,
30,
54,
55,
56,
31,
57,
32,
58,
33,
34,
35,
59,
36,
60,
37,
38,
38,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
42
},
order {
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,
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 14,
bottom 15,
below 16,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 14,
bottom 17,
below 43,
parity any,
type tetrahedral
},
planar {
left 30,
ltop 28,
lbottom 57,
right 31,
rtop 58,
rbottom 32,
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
},
conformers {
{
x {
{ 83338, 10, -4 },
{ 69677, 10, -4 },
{ 73338, 10, -4 },
{ 6609, 10, -3 },
{ 14061, 10, -4 },
{ 95658, 10, -4 },
{ 86998, 10, -4 },
{ 50212, 10, -4 },
{ 8529, 10, -3 },
{ 95011, 10, -4 },
{ 156689, 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 },
{ 1307, 10, -2 },
{ 122066, 10, -4 },
{ 139369, 10, -4 },
{ 130735, 10, -4 },
{ 14802, 10, -3 },
{ 139386, 10, -4 },
{ 165341, 10, -4 },
{ 156707, 10, -4 },
{ 78338, 10, -4 },
{ 86998, 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 },
{ 130689, 10, -4 },
{ 116702, 10, -4 },
{ 130745, 10, -4 },
{ 144027, 10, -4 },
{ 151998, 10, -4 },
{ 144761, 10, -4 },
{ 162232, 10, -4 },
{ 170705, 10, -4 },
{ 16845, 10, -3 },
{ 162907, 10, -4 },
{ 156717, 10, -4 },
{ 150507, 10, -4 },
{ 101028, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 366, 10, -3 },
{ 1732, 10, -3 },
{ 86455, 10, -4 },
{ 76214, 10, -4 },
{ 866, 10, -3 },
{ 2366, 10, -3 },
{ 94545, 10, -4 },
{ 49409, 10, -4 },
{ 51484, 10, -4 },
{ 66264, 10, -4 },
{ 78365, 10, -4 },
{ 71674, 10, -4 },
{ 68584, 10, -4 },
{ 81455, 10, -4 },
{ 86455, 10, -4 },
{ 69594, 10, -4 },
{ 91455, 10, -4 },
{ 76108, 10, -4 },
{ 60084, 10, -4 },
{ 77026, 10, -4 },
{ 96802, 10, -4 },
{ 81247, 10, -4 },
{ 58005, 10, -4 },
{ 91663, 10, -4 },
{ 74947, 10, -4 },
{ 65436, 10, -4 },
{ 61369, 10, -4 },
{ 8118, 10, -3 },
{ 66354, 10, -4 },
{ 61339, 10, -4 },
{ 66324, 10, -4 },
{ 6131, 10, -3 },
{ 76324, 10, -4 },
{ 66294, 10, -4 },
{ 8131, 10, -3 },
{ 6128, 10, -3 },
{ 76294, 10, -4 },
{ 6125, 10, -3 },
{ 76264, 10, -4 },
{ 866, 10, -3 },
{ 1366, 10, -3 },
{ 65482, 10, -4 },
{ 688, 10, -2 },
{ 62444, 10, -4 },
{ 100442, 10, -4 },
{ 69909, 10, -4 },
{ 55476, 10, -4 },
{ 82922, 10, -4 },
{ 103001, 10, -4 },
{ 94784, 10, -4 },
{ 79554, 10, -4 },
{ 43741, 10, -4 },
{ 86562, 10, -4 },
{ 8426, 10, -3 },
{ 75799, 10, -4 },
{ 72554, 10, -4 },
{ 5514, 10, -3 },
{ 5511, 10, -3 },
{ 79434, 10, -4 },
{ 8751, 10, -3 },
{ 56537, 10, -4 },
{ 56523, 10, -4 },
{ 79385, 10, -4 },
{ 55886, 10, -4 },
{ 5814, 10, -3 },
{ 66614, 10, -4 },
{ 76254, 10, -4 },
{ 82464, 10, -4 },
{ 76275, 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 {
9,
9,
10,
12,
13,
15,
15,
17,
17,
18,
19,
20,
21,
22,
23,
24,
26,
27,
32,
32,
33,
34,
35,
36
},
aid2 {
10,
24,
28,
14,
17,
18,
19,
20,
21,
22,
23,
24,
26,
25,
25,
27,
27,
28,
33,
34,
35,
36,
38,
38
}
}
}
}
}
},
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 { 9, 10, 2 }
},
{
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 9
},
{
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 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 '00000371E07BB980000000000000000000001800000162C000003060
C000000000005801F400001F00180800000F0CC19E1632CEF3E30600AA0325F25800920C002122
0018B9213E6C980C26B2C4F5DB84B42864DC11C8E807BCDCF2CFC0400340000200008080068000
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-[3-[(dimethylamino)methyl]phenyl]vinyl]-1H-ind
azol-6-yl]-5'-methoxy-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-[3-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-metho
xy-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-[3-[(dimethylamino)methyl]phenyl]
ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyc
lopropane]-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-[3-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-metho
xyspiro[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-[3-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-metho
xy-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-[3-[(dimethylamino)methyl]phenyl]vinyl]-1H-ind
azol-6-yl]-5'-methoxy-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/C29H28N4O2.C2HF3O2/c1-33(2)17-19-6-4-5-18(13-19)7
-11-25-22-10-8-20(14-27(22)32-31-25)24-16-29(24)23-15-21(35-3)9-12-26(23)30-28
(29)34;3-2(4,5)1(6)7/h4-15,24H,16-17H2,1-3H3,(H,30,34)(H,31,32);(H,6,7)/b11-7+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LNDFYAGYIPJJKC-RVDQCCQOSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "578.21408991"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H29F3N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "578.6"
},
{
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=C(C=CC(=
C6)OC)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)C4CC45C6=C(C=CC
(=C6)OC)NC5=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 { 108, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "578.21408991"
}
},
count {
heavy-atom 42,
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
}
}
}