PC-Compounds ::= {
{
id {
id cid 71060440
},
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
},
element {
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,
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,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
31,
31,
32,
32,
33,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
39,
40
},
aid2 {
14,
19,
30,
13,
14,
18,
12,
16,
19,
24,
30,
66,
33,
34,
69,
32,
77,
78,
10,
11,
12,
14,
13,
17,
41,
15,
42,
43,
44,
45,
46,
47,
16,
48,
49,
50,
51,
20,
21,
22,
23,
52,
24,
26,
53,
27,
54,
55,
56,
57,
58,
59,
60,
25,
61,
29,
62,
63,
28,
64,
28,
65,
67,
31,
33,
32,
34,
37,
35,
36,
68,
38,
70,
71,
72,
73,
74,
75,
39,
76,
40,
79,
40,
80,
81
},
order {
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,
single,
single,
single,
single,
single,
single,
double,
single,
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 9,
above 10,
top 11,
bottom 12,
below 14,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 13,
bottom 17,
below 41,
parity any,
type tetrahedral
},
tetrahedral {
center 24,
above 6,
top 19,
bottom 25,
below 61,
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,
76,
77,
78,
79,
80,
81
},
conformers {
{
x {
{ 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 },
{ 111263, 10, -4 },
{ 67784, 10, -4 },
{ 8079, 10, -3 },
{ 97263, 10, -4 },
{ 120398, 10, -4 },
{ 110218, 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 },
{ 105599, 10, -4 },
{ 76642, 10, -4 },
{ 103328, 10, -4 },
{ 12292, 10, -3 },
{ 126062, 10, -4 },
{ 117877, 10, -4 },
{ 104052, 10, -4 },
{ 10957, 10, -3 },
{ 116384, 10, -4 },
{ 51584, 10, -4 },
{ 5861, 10, -3 },
{ 51708, 10, -4 },
{ 71636, 10, -4 },
{ 98322, 10, -4 },
{ 46584, 10, -4 },
{ 82476, 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 {
{ -7246, 10, -4 },
{ -15626, 10, -4 },
{ -24287, 10, -4 },
{ 5355, 10, -4 },
{ 1694, 10, -4 },
{ -15626, 10, -4 },
{ -3306, 10, -4 },
{ -41607, 10, -4 },
{ 10354, 10, -4 },
{ 18445, 10, -4 },
{ 19015, 10, -4 },
{ 1694, 10, -4 },
{ 15354, 10, -4 },
{ 2264, 10, -4 },
{ 19015, 10, -4 },
{ 10354, 10, -4 },
{ 27955, 10, -4 },
{ -523, 10, -4 },
{ -6966, 10, -4 },
{ 30034, 10, -4 },
{ 35387, 10, -4 },
{ 3544, 10, -4 },
{ -10469, 10, -4 },
{ -6966, 10, -4 },
{ 1694, 10, -4 },
{ 39545, 10, -4 },
{ 44897, 10, -4 },
{ 46976, 10, -4 },
{ 1694, 10, -4 },
{ -24287, 10, -4 },
{ 9742, 10, -4 },
{ -32947, 10, -4 },
{ -6353, 10, -4 },
{ 6635, 10, -4 },
{ -37947, 10, -4 },
{ -27947, 10, -4 },
{ 19527, 10, -4 },
{ 13313, 10, -4 },
{ 26205, 10, -4 },
{ 23098, 10, -4 },
{ 22829, 10, -4 },
{ 21135, 10, -4 },
{ 25121, 10, -4 },
{ -4412, 10, -4 },
{ -426, 10, -4 },
{ 14706, 10, -4 },
{ 21419, 10, -4 },
{ 25121, 10, -4 },
{ 21135, 10, -4 },
{ 1434, 10, -3 },
{ 6369, 10, -4 },
{ -3045, 10, -4 },
{ 25427, 10, -4 },
{ 34098, 10, -4 },
{ -212, 10, -3 },
{ 6066, 10, -4 },
{ 9208, 10, -4 },
{ -982, 10, -3 },
{ -16635, 10, -4 },
{ -11117, 10, -4 },
{ -6966, 10, -4 },
{ 3815, 10, -4 },
{ 78, 10, -2 },
{ 40834, 10, -4 },
{ 49505, 10, -4 },
{ -15626, 10, -4 },
{ 52873, 10, -4 },
{ -12246, 10, -4 },
{ -6967, 10, -4 },
{ -43316, 10, -4 },
{ -41047, 10, -4 },
{ -32577, 10, -4 },
{ -22577, 10, -4 },
{ -24847, 10, -4 },
{ -33316, 10, -4 },
{ 21453, 10, -4 },
{ -46976, 10, -4 },
{ -41607, 10, -4 },
{ 11387, 10, -4 },
{ 32272, 10, -4 },
{ 27239, 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 {
7,
7,
9,
10,
17,
17,
20,
21,
24,
26,
27,
29,
29,
31,
31,
34,
37,
38,
39
},
aid2 {
33,
34,
11,
17,
20,
21,
26,
27,
6,
28,
28,
31,
33,
34,
37,
38,
39,
40,
40
}
}
}
}
}
},
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 { 947, 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 4
},
{
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 '00000371F07FB000000000000000000000000000000162C000003C60
8000000000005801F400001E00100000000FA8C19E043EC0F3C99000A803357754008280203102
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)-1-(1H-indol-3-ylmethyl)-2-(2-isopropyl-1-o
xo-4-phenyl-2,9-diazaspiro[4.5]decan-9-yl)-2-oxo-ethyl]-2-methyl-propanamide"
},
{
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)-3-(1H-indol-3-yl)-1-oxo-1-(1-oxo-4-phenyl-
2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)propan-2-yl]-2-methylpropanamide"
},
{
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)-3-(1H-indol-3-yl)-1-o
xo-1-(1-oxo-4-phenyl-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)propan-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)-3-(1H-indol-3-yl)-1-oxo-1-(1-oxo-4-phenyl-
2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)propan-2-yl]-2-methylpropanamide"
},
{
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)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(1-ox
idanylidene-4-phenyl-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl)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)-1-(1H-indol-3-ylmethyl)-2-(2-isopropyl-1-k
eto-4-phenyl-2,9-diazaspiro[4.5]decan-9-yl)-2-keto-ethyl]-2-methyl-propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C32H41N5O3/c1-21(2)37-19-25(22-11-6-5-7-12-22)32(
30(37)40)15-10-16-36(20-32)28(38)27(35-29(39)31(3,4)33)17-23-18-34-26-14-9-8-1
3-24(23)26/h5-9,11-14,18,21,25,27,34H,10,15-17,19-20,33H2,1-4H3,(H,35,39)/t25?
,27-,32?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JEBUZPHESOOFMN-GIIOTAEPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "543.32094019"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H41N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "543.7"
},
{
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(CC3=CNC4=CC=CC=C43)NC(=O)
C(C)(C)N)C5=CC=CC=C5"
},
{
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(C2(C1=O)CCCN(C2)C(=O)[C@@H](CC3=CNC4=CC=CC=C43)N
C(=O)C(C)(C)N)C5=CC=CC=C5"
},
{
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 "543.32094019"
}
},
count {
heavy-atom 40,
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
}
}
}