PC-Compounds ::= {
{
id {
id cid 70661808
},
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,
74,
75,
76,
77,
78,
79
},
element {
f,
f,
f,
o,
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,
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,
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,
13,
13,
14,
14,
14,
15,
15,
16,
16,
18,
18,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
28,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
44,
45
},
aid2 {
45,
45,
45,
17,
21,
30,
41,
42,
46,
79,
46,
17,
19,
50,
11,
25,
57,
29,
34,
35,
36,
14,
15,
16,
17,
15,
18,
47,
48,
49,
19,
20,
21,
22,
23,
24,
51,
26,
25,
52,
27,
53,
27,
54,
28,
28,
55,
56,
29,
31,
58,
59,
60,
32,
61,
33,
62,
38,
39,
37,
63,
64,
41,
65,
66,
42,
67,
68,
40,
69,
70,
43,
75,
44,
76,
43,
44,
71,
72,
73,
74,
77,
78,
46
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 16,
bottom 15,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 15,
bottom 18,
below 47,
parity clockwise,
type tetrahedral
},
planar {
left 31,
ltop 29,
lbottom 61,
right 32,
rtop 62,
rbottom 33,
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,
74,
75,
76,
77,
78,
79
},
conformers {
{
x {
{ 65887, 10, -4 },
{ 62227, 10, -4 },
{ 75887, 10, -4 },
{ 48746, 10, -4 },
{ 4648, 10, -3 },
{ 146606, 10, -4 },
{ 88208, 10, -4 },
{ 79547, 10, -4 },
{ 32868, 10, -4 },
{ 74611, 10, -4 },
{ 82648, 10, -4 },
{ 134823, 10, -4 },
{ 32868, 10, -4 },
{ 403, 10, -2 },
{ 30789, 10, -4 },
{ 23358, 10, -4 },
{ 38746, 10, -4 },
{ 50081, 10, -4 },
{ 23358, 10, -4 },
{ 14418, 10, -4 },
{ 53171, 10, -4 },
{ 56772, 10, -4 },
{ 14418, 10, -4 },
{ 5357, 10, -4 },
{ 66554, 10, -4 },
{ 62953, 10, -4 },
{ 5357, 10, -4 },
{ 69644, 10, -4 },
{ 79585, 10, -4 },
{ 4957, 10, -3 },
{ 85477, 10, -4 },
{ 9542, 10, -3 },
{ 101312, 10, -4 },
{ 128931, 10, -4 },
{ 144766, 10, -4 },
{ 130771, 10, -4 },
{ 118987, 10, -4 },
{ 9726, 10, -3 },
{ 111255, 10, -4 },
{ 113095, 10, -4 },
{ 150658, 10, -4 },
{ 136663, 10, -4 },
{ 103152, 10, -4 },
{ 117147, 10, -4 },
{ 70887, 10, -4 },
{ 79547, 10, -4 },
{ 40744, 10, -4 },
{ 24593, 10, -4 },
{ 31652, 10, -4 },
{ 34784, 10, -4 },
{ 1449, 10, -3 },
{ 54856, 10, -4 },
{ 1449, 10, -3 },
{ 0, 10, 0 },
{ 64868, 10, -4 },
{ 0, 10, 0 },
{ 74622, 10, -4 },
{ 43673, 10, -4 },
{ 51486, 10, -4 },
{ 55466, 10, -4 },
{ 82964, 10, -4 },
{ 97932, 10, -4 },
{ 134498, 10, -4 },
{ 127211, 10, -4 },
{ 150334, 10, -4 },
{ 143047, 10, -4 },
{ 125625, 10, -4 },
{ 126472, 10, -4 },
{ 113419, 10, -4 },
{ 120707, 10, -4 },
{ 155804, 10, -4 },
{ 154957, 10, -4 },
{ 131095, 10, -4 },
{ 138382, 10, -4 },
{ 91095, 10, -4 },
{ 113767, 10, -4 },
{ 10064, 10, -3 },
{ 123312, 10, -4 },
{ 93577, 10, -4 }
},
y {
{ 1732, 10, -3 },
{ 366, 10, -3 },
{ 0, 10, 0 },
{ 13426, 10, -3 },
{ 100457, 10, -4 },
{ 50752, 10, -4 },
{ 866, 10, -3 },
{ 2366, 10, -3 },
{ 14235, 10, -3 },
{ 128574, 10, -4 },
{ 122724, 10, -4 },
{ 66912, 10, -4 },
{ 12617, 10, -3 },
{ 119478, 10, -4 },
{ 116388, 10, -4 },
{ 12926, 10, -3 },
{ 13426, 10, -3 },
{ 117399, 10, -4 },
{ 13926, 10, -3 },
{ 123913, 10, -4 },
{ 107889, 10, -4 },
{ 124831, 10, -4 },
{ 144606, 10, -4 },
{ 129052, 10, -4 },
{ 122752, 10, -4 },
{ 10581, 10, -3 },
{ 139468, 10, -4 },
{ 113241, 10, -4 },
{ 113267, 10, -4 },
{ 90947, 10, -4 },
{ 105187, 10, -4 },
{ 106249, 10, -4 },
{ 98169, 10, -4 },
{ 74992, 10, -4 },
{ 67974, 10, -4 },
{ 57769, 10, -4 },
{ 73929, 10, -4 },
{ 89027, 10, -4 },
{ 99232, 10, -4 },
{ 82009, 10, -4 },
{ 59894, 10, -4 },
{ 4969, 10, -3 },
{ 80947, 10, -4 },
{ 91152, 10, -4 },
{ 866, 10, -3 },
{ 1366, 10, -3 },
{ 11099, 10, -3 },
{ 116605, 10, -4 },
{ 110249, 10, -4 },
{ 148247, 10, -4 },
{ 117714, 10, -4 },
{ 130727, 10, -4 },
{ 150806, 10, -4 },
{ 125931, 10, -4 },
{ 99913, 10, -4 },
{ 142589, 10, -4 },
{ 134774, 10, -4 },
{ 89031, 10, -4 },
{ 8505, 10, -3 },
{ 92863, 10, -4 },
{ 99518, 10, -4 },
{ 111918, 10, -4 },
{ 77719, 10, -4 },
{ 80949, 10, -4 },
{ 70702, 10, -4 },
{ 73931, 10, -4 },
{ 61228, 10, -4 },
{ 53302, 10, -4 },
{ 71202, 10, -4 },
{ 67973, 10, -4 },
{ 56436, 10, -4 },
{ 64362, 10, -4 },
{ 46962, 10, -4 },
{ 43733, 10, -4 },
{ 88368, 10, -4 },
{ 1049, 10, -2 },
{ 75279, 10, -4 },
{ 91811, 10, -4 },
{ 1176, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
13,
14,
16,
16,
18,
18,
19,
20,
21,
22,
23,
24,
25,
26,
28,
33,
33,
38,
39,
40,
40
},
aid2 {
11,
25,
29,
15,
47,
19,
20,
21,
22,
23,
24,
26,
25,
27,
27,
28,
28,
29,
38,
39,
43,
44,
43,
44
}
}
}
}
}
},
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 { 983, 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 10
},
{
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 7
},
{
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 '00000371F07FB980000000000000000000001800000162C000003C60
C100000000005801F400001F00180800000F0CE19E1632CEF3E30600AA0325F25800920C002122
0018B9213E6C980E26B2C4F5DB87B42864DC11D8E807BCDCF2CFC0400140000A00008080028000
140000000000000000'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-[5-methoxy-3-[(E)-2-[4-(2-morpholinoethyl)phenyl
]vinyl]-1H-indazol-6-yl]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
'-[5-methoxy-3-[(E)-2-[4-[2-(4-morpholinyl)ethyl]phenyl]ethenyl]-1H-indazol-6-
yl]-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'-[5-methoxy-3-[(E)-2-[4-(2-morpholin-4-ylethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1<
I>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
'-[5-methoxy-3-[(E)-2-[4-(2-morpholin-4-ylethyl)phenyl]ethenyl]-1H-indazol-6-y
l]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
'-[5-methoxy-3-[(E)-2-[4-(2-morpholin-4-ylethyl)phenyl]ethenyl]-1H-indazol-6-y
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 "(1R,2S)-2-[5-methoxy-3-[(E)-2-[4-(2-morpholinoethyl)phenyl
]vinyl]-1H-indazol-6-yl]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/C32H32N4O3.C2HF3O2/c1-38-30-19-24-27(11-10-21-6-8
-22(9-7-21)12-13-36-14-16-39-17-15-36)34-35-29(24)18-23(30)26-20-32(26)25-4-2-
3-5-28(25)33-31(32)37;3-2(4,5)1(6)7/h2-11,18-19,26H,12-17,20H2,1H3,(H,33,37)(H
,34,35);(H,6,7)/b11-10+;/t26-,32-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ISZKCSHVJLDAOF-JBPIXAOOSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "634.24030465"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H33F3N4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "634.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C2C(=C1)C(=NN2)C=CC3=CC=C(C=C3)CCN4CCOCC4)C5CC56C
7=CC=CC=C7NC6=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 "COC1=C(C=C2C(=C1)C(=NN2)/C=C/C3=CC=C(C=C3)CCN4CCOCC4)[C@@H
]5C[C@]56C7=CC=CC=C7NC6=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 { 117, 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 "634.24030465"
}
},
count {
heavy-atom 46,
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
}
}
}