PC-Compounds ::= {
{
id {
id cid 71060287
},
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 {
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,
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,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
29,
29,
30,
30,
31,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
37,
38
},
aid2 {
14,
18,
28,
13,
14,
19,
12,
16,
18,
22,
28,
60,
31,
32,
63,
30,
71,
72,
10,
11,
12,
14,
13,
17,
39,
15,
40,
41,
42,
43,
44,
45,
16,
46,
47,
48,
49,
20,
21,
22,
50,
51,
52,
24,
53,
25,
54,
23,
55,
27,
56,
57,
26,
58,
26,
59,
61,
29,
31,
30,
32,
35,
33,
34,
62,
36,
64,
65,
66,
67,
68,
69,
37,
70,
38,
73,
38,
74,
75
},
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,
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 39,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 6,
top 18,
bottom 23,
below 55,
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 {
{ 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 },
{ 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 },
{ -6966, 10, -4 },
{ -523, 10, -4 },
{ 30034, 10, -4 },
{ 35387, 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 },
{ -5539, 10, -4 },
{ -4168, 10, -4 },
{ 4493, 10, -4 },
{ 25427, 10, -4 },
{ 34098, 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,
22,
24,
25,
27,
27,
29,
29,
32,
35,
36,
37
},
aid2 {
31,
32,
11,
17,
20,
21,
24,
25,
6,
26,
26,
29,
31,
32,
35,
36,
37,
38,
38
}
}
}
}
}
},
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 { 902, 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 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 '00000371F07BB000000000000000000000000000000162C000003C60
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-methyl-1-oxo-
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-(2-methyl-1-oxo-4-phen
yl-2,9-diazaspiro[4.5]decan-9-yl)-1-oxopropan-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-(
2-methyl-1-oxo-4-phenyl-2,9-diazaspiro[4.5]decan-9-yl)-1-oxopropan-2-yl]-2-met
hylpropanamide"
},
{
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-(2-methyl-1-oxo-4-phen
yl-2,9-diazaspiro[4.5]decan-9-yl)-1-oxopropan-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-(2-methyl-1-oxidanyli
dene-4-phenyl-2,9-diazaspiro[4.5]decan-9-yl)-1-oxidanylidene-propan-2-yl]-2-me
thyl-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-keto-2-(1-keto-2
-methyl-4-phenyl-2,9-diazaspiro[4.5]decan-9-yl)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/C30H37N5O3/c1-29(2,31)27(37)33-25(16-21-17-32-24-
13-8-7-12-22(21)24)26(36)35-15-9-14-30(19-35)23(18-34(3)28(30)38)20-10-5-4-6-1
1-20/h4-8,10-13,17,23,25,32H,9,14-16,18-19,31H2,1-3H3,(H,33,37)/t23?,25-,30?/m
1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ARVCETFCCMEDBB-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 { 22, 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 "515.28964006"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H37N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "515.6"
},
{
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=CC=C5)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=CC=C5)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 "515.28964006"
}
},
count {
heavy-atom 38,
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
}
}
}