PC-Compounds ::= {
{
id {
id cid 70661827
},
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,
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,
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,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
36,
36,
37,
37,
37,
38,
38,
38,
39
},
aid2 {
39,
39,
39,
16,
23,
30,
40,
67,
40,
16,
18,
44,
10,
24,
51,
28,
36,
37,
38,
13,
14,
15,
16,
14,
17,
41,
42,
43,
18,
19,
20,
21,
22,
23,
45,
24,
46,
26,
47,
25,
48,
25,
27,
49,
27,
50,
28,
29,
31,
32,
52,
53,
54,
33,
55,
34,
56,
35,
57,
35,
58,
36,
59,
60,
61,
62,
63,
64,
65,
66,
40
},
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
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 41,
parity any,
type tetrahedral
}
},
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 {
{ 647, 10, -2 },
{ 6104, 10, -3 },
{ 747, 10, -2 },
{ 6609, 10, -3 },
{ 14061, 10, -4 },
{ 87021, 10, -4 },
{ 7836, 10, -3 },
{ 50212, 10, -4 },
{ 8529, 10, -3 },
{ 95011, 10, -4 },
{ 139386, 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 },
{ 104728, 10, -4 },
{ 5381, 10, -4 },
{ 104745, 10, -4 },
{ 113379, 10, -4 },
{ 113414, 10, -4 },
{ 122048, 10, -4 },
{ 122066, 10, -4 },
{ 130735, 10, -4 },
{ 148055, 10, -4 },
{ 139369, 10, -4 },
{ 697, 10, -2 },
{ 7836, 10, -3 },
{ 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 },
{ 99381, 10, -4 },
{ 113369, 10, -4 },
{ 113425, 10, -4 },
{ 127412, 10, -4 },
{ 134728, 10, -4 },
{ 126758, 10, -4 },
{ 151146, 10, -4 },
{ 15343, 10, -3 },
{ 144964, 10, -4 },
{ 133169, 10, -4 },
{ 139358, 10, -4 },
{ 145569, 10, -4 },
{ 9239, 10, -3 }
},
y {
{ 1732, 10, -3 },
{ 366, 10, -3 },
{ 0, 10, 0 },
{ 86459, 10, -4 },
{ 76217, 10, -4 },
{ 866, 10, -3 },
{ 2366, 10, -3 },
{ 94549, 10, -4 },
{ 49412, 10, -4 },
{ 51488, 10, -4 },
{ 76298, 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 },
{ 81184, 10, -4 },
{ 76358, 10, -4 },
{ 61343, 10, -4 },
{ 81343, 10, -4 },
{ 66328, 10, -4 },
{ 76328, 10, -4 },
{ 81313, 10, -4 },
{ 81283, 10, -4 },
{ 66298, 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 },
{ 94788, 10, -4 },
{ 79558, 10, -4 },
{ 43744, 10, -4 },
{ 86565, 10, -4 },
{ 84263, 10, -4 },
{ 75803, 10, -4 },
{ 79467, 10, -4 },
{ 55143, 10, -4 },
{ 87543, 10, -4 },
{ 63219, 10, -4 },
{ 86056, 10, -4 },
{ 8607, 10, -3 },
{ 75908, 10, -4 },
{ 84374, 10, -4 },
{ 86658, 10, -4 },
{ 66309, 10, -4 },
{ 60098, 10, -4 },
{ 66287, 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,
29,
29,
31,
32,
33,
34
},
aid2 {
10,
24,
28,
14,
17,
18,
19,
20,
21,
22,
23,
24,
26,
25,
25,
27,
27,
28,
31,
32,
33,
34,
35,
35
}
}
}
}
}
},
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 { 821, 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 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 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 '00000371E07BB980000000000000000000001800000162C000003060
C000000000005801F400001F00180800000F0CC19E1632CEF3E30600AA0325F25800920C002122
0018B9213E6C980C26B2C4F5DB84B42864DC11C8E807BCDCF2CFC0400140000200008080028000
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-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-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-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]-5-methoxy-2-spiro[1H-i
ndole-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-[4-[(dimethylamino)methyl]phenyl]-1H-ind
azol-6-yl]-5-methoxyspiro[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
'-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indo
le-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-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]-5-methoxy-spiro[1H-ind
ole-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-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-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/C27H26N4O2.C2HF3O2/c1-31(2)15-16-4-6-17(7-5-16)25
-20-10-8-18(12-24(20)29-30-25)22-14-27(22)21-13-19(33-3)9-11-23(21)28-26(27)32
;3-2(4,5)1(6)7/h4-13,22H,14-15H2,1-3H3,(H,28,32)(H,29,30);(H,6,7)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZYUXNOHPUYKVBL-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "552.19843984"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H27F3N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "552.5"
},
{
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)CC1=CC=C(C=C1)C2=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=C(C=C1)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 "552.19843984"
}
},
count {
heavy-atom 40,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}