PC-Compounds ::= {
{
id {
id cid 71060620
},
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,
80,
81,
82,
83,
84
},
element {
f,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
31,
31,
31,
32,
33,
33,
34,
35,
35,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
41,
41,
42
},
aid2 {
30,
15,
20,
32,
14,
15,
19,
13,
17,
20,
21,
32,
67,
34,
36,
72,
35,
81,
82,
11,
12,
13,
15,
14,
18,
43,
16,
44,
45,
46,
47,
48,
49,
17,
50,
51,
52,
53,
22,
23,
24,
25,
54,
21,
26,
55,
27,
56,
28,
57,
58,
59,
60,
61,
62,
63,
29,
31,
64,
30,
65,
30,
66,
33,
34,
68,
69,
70,
35,
36,
37,
71,
38,
39,
40,
41,
73,
74,
75,
76,
77,
78,
79,
42,
80,
42,
83,
84
},
order {
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 13,
bottom 12,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 14,
bottom 18,
below 43,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 7,
top 20,
bottom 26,
below 55,
parity any,
type tetrahedral
},
tetrahedral {
center 26,
above 21,
top 29,
bottom 31,
below 64,
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,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84
},
conformers {
{
x {
{ 74717, 10, -4 },
{ 83988, 10, -4 },
{ 662, 10, -2 },
{ 312, 10, -2 },
{ 96588, 10, -4 },
{ 662, 10, -2 },
{ 462, 10, -2 },
{ 63179, 10, -4 },
{ 262, 10, -2 },
{ 812, 10, -2 },
{ 87078, 10, -4 },
{ 762, 10, -2 },
{ 762, 10, -2 },
{ 96588, 10, -4 },
{ 87078, 10, -4 },
{ 662, 10, -2 },
{ 612, 10, -2 },
{ 83988, 10, -4 },
{ 104679, 10, -4 },
{ 612, 10, -2 },
{ 512, 10, -2 },
{ 90679, 10, -4 },
{ 74206, 10, -4 },
{ 113814, 10, -4 },
{ 103633, 10, -4 },
{ 462, 10, -2 },
{ 87589, 10, -4 },
{ 71116, 10, -4 },
{ 512, 10, -2 },
{ 77807, 10, -4 },
{ 362, 10, -2 },
{ 362, 10, -2 },
{ 47149, 10, -4 },
{ 61087, 10, -4 },
{ 312, 10, -2 },
{ 54592, 10, -4 },
{ 37644, 10, -4 },
{ 2254, 10, -3 },
{ 3986, 10, -3 },
{ 5253, 10, -3 },
{ 35582, 10, -4 },
{ 43024, 10, -4 },
{ 91462, 10, -4 },
{ 82026, 10, -4 },
{ 75123, 10, -4 },
{ 75123, 10, -4 },
{ 82026, 10, -4 },
{ 102754, 10, -4 },
{ 97878, 10, -4 },
{ 67277, 10, -4 },
{ 60374, 10, -4 },
{ 5645, 10, -3 },
{ 5645, 10, -3 },
{ 99015, 10, -4 },
{ 45, 10, -1 },
{ 96744, 10, -4 },
{ 70058, 10, -4 },
{ 116336, 10, -4 },
{ 119478, 10, -4 },
{ 111292, 10, -4 },
{ 97467, 10, -4 },
{ 102985, 10, -4 },
{ 109799, 10, -4 },
{ 431, 10, -2 },
{ 91737, 10, -4 },
{ 65052, 10, -4 },
{ 493, 10, -2 },
{ 362, 10, -2 },
{ 3, 10, 0 },
{ 362, 10, -2 },
{ 65228, 10, -4 },
{ 68852, 10, -4 },
{ 33029, 10, -4 },
{ 1944, 10, -3 },
{ 1717, 10, -3 },
{ 2564, 10, -3 },
{ 4296, 10, -3 },
{ 4523, 10, -3 },
{ 3676, 10, -3 },
{ 57144, 10, -4 },
{ 2, 10, 0 },
{ 293, 10, -2 },
{ 29688, 10, -4 },
{ 41746, 10, -4 }
},
y {
{ 54711, 10, -4 },
{ -9022, 10, -4 },
{ -17402, 10, -4 },
{ -8742, 10, -4 },
{ 3578, 10, -4 },
{ -82, 10, -4 },
{ -82, 10, -4 },
{ -36811, 10, -4 },
{ 17238, 10, -4 },
{ 8578, 10, -4 },
{ 16668, 10, -4 },
{ 17238, 10, -4 },
{ -82, 10, -4 },
{ 13578, 10, -4 },
{ 488, 10, -4 },
{ 17238, 10, -4 },
{ 8578, 10, -4 },
{ 26179, 10, -4 },
{ -23, 10, -2 },
{ -8742, 10, -4 },
{ -8742, 10, -4 },
{ 3361, 10, -3 },
{ 28258, 10, -4 },
{ 1768, 10, -4 },
{ -12245, 10, -4 },
{ -17402, 10, -4 },
{ 43121, 10, -4 },
{ 37769, 10, -4 },
{ -26063, 10, -4 },
{ 452, 10, -2 },
{ -17402, 10, -4 },
{ -82, 10, -4 },
{ -35141, 10, -4 },
{ -27093, 10, -4 },
{ 8578, 10, -4 },
{ -41819, 10, -4 },
{ -38247, 10, -4 },
{ 3578, 10, -4 },
{ 13578, 10, -4 },
{ -51604, 10, -4 },
{ -48032, 10, -4 },
{ -54711, 10, -4 },
{ 21052, 10, -4 },
{ 19359, 10, -4 },
{ 23344, 10, -4 },
{ -6188, 10, -4 },
{ -2202, 10, -4 },
{ 1293, 10, -3 },
{ 19643, 10, -4 },
{ 23344, 10, -4 },
{ 19359, 10, -4 },
{ 12564, 10, -4 },
{ 4593, 10, -4 },
{ -4821, 10, -4 },
{ -8742, 10, -4 },
{ 32321, 10, -4 },
{ 23651, 10, -4 },
{ -3896, 10, -4 },
{ 429, 10, -3 },
{ 7432, 10, -4 },
{ -11597, 10, -4 },
{ -18411, 10, -4 },
{ -12893, 10, -4 },
{ -22772, 10, -4 },
{ 47728, 10, -4 },
{ 39058, 10, -4 },
{ 5287, 10, -4 },
{ -11202, 10, -4 },
{ -17402, 10, -4 },
{ -23602, 10, -4 },
{ -22479, 10, -4 },
{ -39314, 10, -4 },
{ -34107, 10, -4 },
{ 8948, 10, -4 },
{ 478, 10, -4 },
{ -1791, 10, -4 },
{ 8209, 10, -4 },
{ 16678, 10, -4 },
{ 18948, 10, -4 },
{ -55745, 10, -4 },
{ 17238, 10, -4 },
{ 22608, 10, -4 },
{ -49958, 10, -4 },
{ -60778, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wavy,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
10,
11,
18,
18,
21,
22,
23,
26,
27,
28,
29,
29,
33,
33,
36,
37,
40,
41
},
aid2 {
34,
36,
12,
18,
22,
23,
20,
27,
28,
31,
30,
30,
33,
34,
36,
37,
40,
41,
42,
42
}
}
}
}
}
},
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 { 101, 10, 1 }
},
{
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 5
},
{
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 '00000371F07FB100000000000000000000000000000162C000003C60
8000000000005801F400001F00100000000FA8C19E0C3EC0F3C99000A803357754008280203102
2008D9A1B864980860FAC0D1B1942008609600C8C8071C89C08F80000000000200000000000000
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-amino-N-[1-[(5R)-4-(4-fluorophenyl)-2-isopropyl-1-oxo-2,
9-diazaspiro[4.5]decane-9-carbonyl]-2-(1H-indol-3-yl)propyl]-2-methyl-propanam
ide"
},
{
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-amino-N-[1-[(5R)-4-(4-fluorophenyl)-1-oxo-2-propan-2-yl-
2,9-diazaspiro[4.5]decan-9-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-2-methylprop
anamide"
},
{
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-amino-N-[1-[(5R)-4-(4-fluorophenyl)-1-oxo-
2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl]-3-(1H-indol-3-yl)-1-oxobut
an-2-yl]-2-methylpropanamide"
},
{
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-amino-N-[1-[(5R)-4-(4-fluorophenyl)-1-oxo-2-propan-2-yl-
2,9-diazaspiro[4.5]decan-9-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-2-methylprop
anamide"
},
{
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-azanyl-N-[1-[(5R)-4-(4-fluorophenyl)-1-oxidanylidene-2-p
ropan-2-yl-2,9-diazaspiro[4.5]decan-9-yl]-3-(1H-indol-3-yl)-1-oxidanylidene-bu
tan-2-yl]-2-methyl-propanamide"
},
{
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-amino-N-[1-[(5R)-4-(4-fluorophenyl)-2-isopropyl-1-keto-2
,9-diazaspiro[4.5]decane-9-carbonyl]-2-(1H-indol-3-yl)propyl]-2-methyl-propion
amide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C33H42FN5O3/c1-20(2)39-18-26(22-11-13-23(34)14-12
-22)33(31(39)42)15-8-16-38(19-33)29(40)28(37-30(41)32(4,5)35)21(3)25-17-36-27-
10-7-6-9-24(25)27/h6-7,9-14,17,20-21,26,28,36H,8,15-16,18-19,35H2,1-5H3,(H,37,
41)/t21?,26?,28?,33-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VCSPWLVUCHQYCW-ANJUYCHMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "575.32716838"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H42FN5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "575.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)N1CC(C2(C1=O)CCCN(C2)C(=O)C(C(C)C3=CNC4=CC=CC=C43)NC(
=O)C(C)(C)N)C5=CC=C(C=C5)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)N1CC([C@]2(C1=O)CCCN(C2)C(=O)C(C(C)C3=CNC4=CC=CC=C43)
NC(=O)C(C)(C)N)C5=CC=C(C=C5)F"
},
{
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 { 112, 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 "575.32716838"
}
},
count {
heavy-atom 42,
atom-chiral 4,
atom-chiral-def 1,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}