PC-Compounds ::= {
{
id {
id cid 71060292
},
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
},
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,
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,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
28,
28,
29,
30,
30,
31,
31,
32,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
38,
38,
39
},
aid2 {
27,
15,
19,
29,
14,
15,
20,
13,
17,
19,
23,
29,
61,
32,
33,
63,
31,
71,
72,
11,
12,
13,
15,
14,
18,
40,
16,
41,
42,
43,
44,
45,
46,
17,
47,
48,
49,
50,
21,
22,
23,
51,
52,
53,
25,
54,
26,
55,
24,
56,
28,
57,
58,
27,
59,
27,
60,
30,
32,
31,
33,
36,
34,
35,
62,
37,
64,
65,
66,
67,
68,
69,
38,
70,
39,
73,
39,
74,
75
},
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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 12,
bottom 13,
below 15,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 14,
bottom 18,
below 40,
parity any,
type tetrahedral
},
tetrahedral {
center 23,
above 7,
top 19,
bottom 24,
below 56,
parity clockwise,
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
},
conformers {
{
x {
{ 81302, 10, -4 },
{ 90572, 10, -4 },
{ 72784, 10, -4 },
{ 67784, 10, -4 },
{ 103173, 10, -4 },
{ 72784, 10, -4 },
{ 52784, 10, -4 },
{ 27486, 10, -4 },
{ 47784, 10, -4 },
{ 87784, 10, -4 },
{ 93662, 10, -4 },
{ 82784, 10, -4 },
{ 82784, 10, -4 },
{ 103173, 10, -4 },
{ 93662, 10, -4 },
{ 72784, 10, -4 },
{ 67784, 10, -4 },
{ 90572, 10, -4 },
{ 67784, 10, -4 },
{ 111263, 10, -4 },
{ 8079, 10, -3 },
{ 97263, 10, -4 },
{ 57784, 10, -4 },
{ 52784, 10, -4 },
{ 777, 10, -2 },
{ 94173, 10, -4 },
{ 84392, 10, -4 },
{ 42784, 10, -4 },
{ 57784, 10, -4 },
{ 36948, 10, -4 },
{ 52784, 10, -4 },
{ 36948, 10, -4 },
{ 27443, 10, -4 },
{ 61445, 10, -4 },
{ 44124, 10, -4 },
{ 3901, 10, -3 },
{ 2, 10, 0 },
{ 31567, 10, -4 },
{ 22062, 10, -4 },
{ 98046, 10, -4 },
{ 8861, 10, -3 },
{ 81708, 10, -4 },
{ 81708, 10, -4 },
{ 8861, 10, -3 },
{ 109339, 10, -4 },
{ 104462, 10, -4 },
{ 73861, 10, -4 },
{ 66958, 10, -4 },
{ 63035, 10, -4 },
{ 63035, 10, -4 },
{ 107619, 10, -4 },
{ 116279, 10, -4 },
{ 114907, 10, -4 },
{ 76642, 10, -4 },
{ 103328, 10, -4 },
{ 51584, 10, -4 },
{ 5861, 10, -3 },
{ 51708, 10, -4 },
{ 71636, 10, -4 },
{ 98322, 10, -4 },
{ 46584, 10, -4 },
{ 38874, 10, -4 },
{ 22483, 10, -4 },
{ 58345, 10, -4 },
{ 66814, 10, -4 },
{ 64545, 10, -4 },
{ 47224, 10, -4 },
{ 38755, 10, -4 },
{ 41024, 10, -4 },
{ 44904, 10, -4 },
{ 50884, 10, -4 },
{ 41584, 10, -4 },
{ 14107, 10, -4 },
{ 32846, 10, -4 },
{ 17448, 10, -4 }
},
y {
{ 51732, 10, -4 },
{ -12002, 10, -4 },
{ -20382, 10, -4 },
{ -29042, 10, -4 },
{ 599, 10, -4 },
{ -3061, 10, -4 },
{ -20382, 10, -4 },
{ -8061, 10, -4 },
{ -46362, 10, -4 },
{ 5599, 10, -4 },
{ 13689, 10, -4 },
{ 1426, 10, -3 },
{ -3061, 10, -4 },
{ 10599, 10, -4 },
{ -2491, 10, -4 },
{ 1426, 10, -3 },
{ 5599, 10, -4 },
{ 232, 10, -2 },
{ -11721, 10, -4 },
{ -5279, 10, -4 },
{ 25279, 10, -4 },
{ 30631, 10, -4 },
{ -11721, 10, -4 },
{ -3061, 10, -4 },
{ 3479, 10, -3 },
{ 40142, 10, -4 },
{ 42221, 10, -4 },
{ -3061, 10, -4 },
{ -29042, 10, -4 },
{ 4986, 10, -4 },
{ -37702, 10, -4 },
{ -11108, 10, -4 },
{ 188, 10, -3 },
{ -42702, 10, -4 },
{ -32702, 10, -4 },
{ 14771, 10, -4 },
{ 8558, 10, -4 },
{ 2145, 10, -3 },
{ 18343, 10, -4 },
{ 18074, 10, -4 },
{ 1638, 10, -3 },
{ 20365, 10, -4 },
{ -9167, 10, -4 },
{ -5182, 10, -4 },
{ 9951, 10, -4 },
{ 16664, 10, -4 },
{ 20365, 10, -4 },
{ 1638, 10, -3 },
{ 9585, 10, -4 },
{ 1614, 10, -4 },
{ -10294, 10, -4 },
{ -8923, 10, -4 },
{ -263, 10, -4 },
{ 20672, 10, -4 },
{ 29342, 10, -4 },
{ -11721, 10, -4 },
{ -941, 10, -4 },
{ 3045, 10, -4 },
{ 36079, 10, -4 },
{ 4475, 10, -3 },
{ -20382, 10, -4 },
{ -17002, 10, -4 },
{ -11723, 10, -4 },
{ -48071, 10, -4 },
{ -45802, 10, -4 },
{ -37333, 10, -4 },
{ -27333, 10, -4 },
{ -29602, 10, -4 },
{ -38071, 10, -4 },
{ 16698, 10, -4 },
{ -51732, 10, -4 },
{ -46362, 10, -4 },
{ 6632, 10, -4 },
{ 27516, 10, -4 },
{ 22484, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
10,
11,
18,
18,
21,
22,
23,
25,
26,
28,
28,
30,
30,
33,
36,
37,
38
},
aid2 {
32,
33,
12,
18,
21,
22,
25,
26,
7,
27,
27,
30,
32,
33,
36,
37,
38,
39,
39
}
}
}
}
}
},
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 { 938, 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 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 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 '00000371F07BB100000000000000000000000000000162C000003C60
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-[(1R)-2-[4-(4-fluorophenyl)-2-methyl-1-oxo-2,9-d
iazaspiro[4.5]decan-9-yl]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-2-methyl-propan
amide"
},
{
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-[(2R)-1-[4-(4-fluorophenyl)-2-methyl-1-oxo-2,9-d
iazaspiro[4.5]decan-9-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanam
ide"
},
{
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-[(2R)-1-[4-(4-fluorophenyl)-2-meth
yl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(1H-indol-3-yl)-1-oxopropan-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-[(2R)-1-[4-(4-fluorophenyl)-2-methyl-1-oxo-2,9-d
iazaspiro[4.5]decan-9-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanam
ide"
},
{
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-[(2R)-1-[4-(4-fluorophenyl)-2-methyl-1-oxidanyl
idene-2,9-diazaspiro[4.5]decan-9-yl]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-
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-[(1R)-2-[4-(4-fluorophenyl)-1-keto-2-methyl-2,9-
diazaspiro[4.5]decan-9-yl]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]-2-methyl-prop
ionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C30H36FN5O3/c1-29(2,32)27(38)34-25(15-20-16-33-24
-8-5-4-7-22(20)24)26(37)36-14-6-13-30(18-36)23(17-35(3)28(30)39)19-9-11-21(31)
12-10-19/h4-5,7-12,16,23,25,33H,6,13-15,17-18,32H2,1-3H3,(H,34,38)/t23?,25-,30
?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AABBODNSJCNWOL-LZAYPWJUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 23, 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 "533.28021819"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H36FN5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "533.6"
},
{
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)(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCCC4(C3)C(CN(C4=O
)C)C5=CC=C(C=C5)F)N"
},
{
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)(C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N3CCCC4(C3)C(CN(
C4=O)C)C5=CC=C(C=C5)F)N"
},
{
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 "533.28021819"
}
},
count {
heavy-atom 39,
atom-chiral 3,
atom-chiral-def 1,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}