PC-Compounds ::= {
{
id {
id cid 70661823
},
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,
73
},
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,
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,
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,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
38,
38,
39,
39,
39,
40,
40,
40,
41
},
aid2 {
41,
41,
41,
15,
42,
73,
42,
15,
17,
46,
9,
24,
55,
28,
38,
39,
40,
12,
13,
14,
15,
13,
16,
43,
44,
45,
17,
18,
19,
20,
21,
22,
47,
24,
48,
25,
49,
23,
50,
23,
27,
51,
26,
26,
52,
28,
29,
53,
54,
30,
56,
57,
58,
31,
59,
32,
60,
33,
34,
35,
61,
36,
62,
37,
63,
37,
64,
38,
65,
66,
67,
68,
69,
70,
71,
72,
42
},
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,
single,
double,
single,
single,
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 14,
bottom 13,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 13,
bottom 16,
below 43,
parity clockwise,
type tetrahedral
},
planar {
left 30,
ltop 28,
lbottom 59,
right 31,
rtop 60,
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,
72,
73
},
conformers {
{
x {
{ 7336, 10, -3 },
{ 697, 10, -2 },
{ 8336, 10, -3 },
{ 6609, 10, -3 },
{ 95681, 10, -4 },
{ 87021, 10, -4 },
{ 50212, 10, -4 },
{ 8529, 10, -3 },
{ 95011, 10, -4 },
{ 156707, 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 },
{ 22702, 10, -4 },
{ 80297, 10, -4 },
{ 83898, 10, -4 },
{ 86988, 10, -4 },
{ 14061, 10, -4 },
{ 96059, 10, -4 },
{ 5381, 10, -4 },
{ 104728, 10, -4 },
{ 113379, 10, -4 },
{ 122048, 10, -4 },
{ 122066, 10, -4 },
{ 1307, 10, -2 },
{ 130735, 10, -4 },
{ 139369, 10, -4 },
{ 139386, 10, -4 },
{ 148055, 10, -4 },
{ 165376, 10, -4 },
{ 156689, 10, -4 },
{ 7836, 10, -3 },
{ 87021, 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 },
{ 10094, 10, -4 },
{ 18064, 10, -4 },
{ 82778, 10, -4 },
{ 8461, 10, -4 },
{ 0, 10, 0 },
{ 2302, 10, -4 },
{ 104739, 10, -4 },
{ 113369, 10, -4 },
{ 116702, 10, -4 },
{ 130689, 10, -4 },
{ 130745, 10, -4 },
{ 144733, 10, -4 },
{ 152049, 10, -4 },
{ 144078, 10, -4 },
{ 168466, 10, -4 },
{ 17075, 10, -3 },
{ 162285, 10, -4 },
{ 150489, 10, -4 },
{ 156679, 10, -4 },
{ 162889, 10, -4 },
{ 10105, 10, -3 }
},
y {
{ 1732, 10, -3 },
{ 366, 10, -3 },
{ 0, 10, 0 },
{ 86455, 10, -4 },
{ 866, 10, -3 },
{ 2366, 10, -3 },
{ 94545, 10, -4 },
{ 49409, 10, -4 },
{ 51484, 10, -4 },
{ 76264, 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 },
{ 91663, 10, -4 },
{ 58005, 10, -4 },
{ 74947, 10, -4 },
{ 65436, 10, -4 },
{ 76214, 10, -4 },
{ 61369, 10, -4 },
{ 8118, 10, -3 },
{ 66354, 10, -4 },
{ 61339, 10, -4 },
{ 66324, 10, -4 },
{ 76324, 10, -4 },
{ 6131, 10, -3 },
{ 8131, 10, -3 },
{ 66294, 10, -4 },
{ 76294, 10, -4 },
{ 8128, 10, -3 },
{ 8125, 10, -3 },
{ 66264, 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 },
{ 71449, 10, -4 },
{ 7148, 10, -3 },
{ 43741, 10, -4 },
{ 86562, 10, -4 },
{ 8426, 10, -3 },
{ 75799, 10, -4 },
{ 72554, 10, -4 },
{ 5514, 10, -3 },
{ 79434, 10, -4 },
{ 5511, 10, -3 },
{ 8751, 10, -3 },
{ 63185, 10, -4 },
{ 86022, 10, -4 },
{ 86036, 10, -4 },
{ 75875, 10, -4 },
{ 8434, 10, -3 },
{ 86624, 10, -4 },
{ 66275, 10, -4 },
{ 60064, 10, -4 },
{ 66254, 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,
24,
25,
26,
32,
32,
33,
34,
35,
36
},
aid2 {
9,
24,
28,
13,
16,
17,
18,
19,
20,
21,
22,
24,
25,
23,
23,
26,
26,
28,
33,
34,
35,
36,
37,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 888, 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 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 '00000371E07FB180000000000000000000001800000162C000003060
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 "(1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]vinyl
]-1H-indazol-6-yl]-5'-ethyl-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-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-ethyl
-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-[4-[(
dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-ethylspiro[1
H-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)-2
'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-ethyl
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-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-ethyl
-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-[4-[(dimethylamino)methyl]phenyl]vinyl
]-1H-indazol-6-yl]-5'-ethyl-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/C30H30N4O.C2HF3O2/c1-4-19-9-14-27-24(15-19)30(29(
35)31-27)17-25(30)22-11-12-23-26(32-33-28(23)16-22)13-10-20-5-7-21(8-6-20)18-3
4(2)3;3-2(4,5)1(6)7/h5-16,25H,4,17-18H2,1-3H3,(H,31,35)(H,32,33);(H,6,7)/b13-1
0+;/t25-,30-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OPPNPJFUQTXGFN-DTLLVJFPSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "576.23482535"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H31F3N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "576.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=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 "CCC1=CC2=C(C=C1)NC(=O)[C@@]23C[C@H]3C4=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 "576.23482535"
}
},
count {
heavy-atom 42,
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
}
}
}