PC-Compounds ::= {
{
id {
id cid 9939050
},
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
},
element {
s,
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,
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,
1,
1,
1,
4,
5,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
25,
25,
25,
26,
26,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37
},
aid2 {
2,
3,
7,
25,
21,
26,
29,
27,
14,
18,
16,
17,
21,
23,
27,
58,
28,
67,
68,
12,
13,
14,
15,
16,
38,
39,
17,
40,
41,
42,
43,
18,
19,
44,
45,
46,
47,
20,
22,
48,
24,
49,
23,
24,
50,
26,
51,
52,
53,
54,
55,
56,
57,
28,
30,
31,
32,
59,
60,
61,
62,
63,
64,
65,
66,
33,
34,
35,
69,
36,
70,
37,
71,
37,
72,
73
},
order {
double,
double,
single,
single,
double,
single,
single,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
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,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 23,
above 9,
top 21,
bottom 26,
below 51,
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
},
conformers {
{
x {
{ 56151, 10, -4 },
{ 64242, 10, -4 },
{ 48061, 10, -4 },
{ 36613, 10, -4 },
{ 71254, 10, -4 },
{ 71254, 10, -4 },
{ 50274, 10, -4 },
{ 45274, 10, -4 },
{ 53934, 10, -4 },
{ 62594, 10, -4 },
{ 45274, 10, -4 },
{ 36613, 10, -4 },
{ 53934, 10, -4 },
{ 53364, 10, -4 },
{ 37183, 10, -4 },
{ 36613, 10, -4 },
{ 53934, 10, -4 },
{ 40274, 10, -4 },
{ 27029, 10, -4 },
{ 33424, 10, -4 },
{ 45274, 10, -4 },
{ 2, 10, 0 },
{ 53934, 10, -4 },
{ 23219, 10, -4 },
{ 62029, 10, -4 },
{ 62594, 10, -4 },
{ 62594, 10, -4 },
{ 62594, 10, -4 },
{ 79915, 10, -4 },
{ 72594, 10, -4 },
{ 52594, 10, -4 },
{ 88575, 10, -4 },
{ 97235, 10, -4 },
{ 88575, 10, -4 },
{ 105895, 10, -4 },
{ 97235, 10, -4 },
{ 105895, 10, -4 },
{ 34493, 10, -4 },
{ 30508, 10, -4 },
{ 6004, 10, -3 },
{ 56054, 10, -4 },
{ 56464, 10, -4 },
{ 59028, 10, -4 },
{ 30508, 10, -4 },
{ 34493, 10, -4 },
{ 56054, 10, -4 },
{ 6004, 10, -3 },
{ 25182, 10, -4 },
{ 35408, 10, -4 },
{ 1394, 10, -3 },
{ 59303, 10, -4 },
{ 19088, 10, -4 },
{ 67045, 10, -4 },
{ 65674, 10, -4 },
{ 57013, 10, -4 },
{ 66579, 10, -4 },
{ 58609, 10, -4 },
{ 48564, 10, -4 },
{ 839, 10, -2 },
{ 75929, 10, -4 },
{ 72594, 10, -4 },
{ 78794, 10, -4 },
{ 72594, 10, -4 },
{ 52594, 10, -4 },
{ 46394, 10, -4 },
{ 52594, 10, -4 },
{ 57225, 10, -4 },
{ 67964, 10, -4 },
{ 97235, 10, -4 },
{ 83206, 10, -4 },
{ 111265, 10, -4 },
{ 97235, 10, -4 },
{ 111265, 10, -4 }
},
y {
{ 44244, 10, -4 },
{ 38366, 10, -4 },
{ 50122, 10, -4 },
{ -14234, 10, -4 },
{ -14234, 10, -4 },
{ -24234, 10, -4 },
{ 36154, 10, -4 },
{ 766, 10, -4 },
{ -24234, 10, -4 },
{ -49234, 10, -4 },
{ 20766, 10, -4 },
{ 15766, 10, -4 },
{ 15766, 10, -4 },
{ 26644, 10, -4 },
{ 26644, 10, -4 },
{ 5766, 10, -4 },
{ 5766, 10, -4 },
{ 36154, 10, -4 },
{ 24321, 10, -4 },
{ 44001, 10, -4 },
{ -9234, 10, -4 },
{ 32008, 10, -4 },
{ -14234, 10, -4 },
{ 41914, 10, -4 },
{ 52334, 10, -4 },
{ -9234, 10, -4 },
{ -29234, 10, -4 },
{ -39234, 10, -4 },
{ -9234, 10, -4 },
{ -39234, 10, -4 },
{ -39234, 10, -4 },
{ -14234, 10, -4 },
{ -9234, 10, -4 },
{ -24234, 10, -4 },
{ -14234, 10, -4 },
{ -29234, 10, -4 },
{ -24234, 10, -4 },
{ 21592, 10, -4 },
{ 14689, 10, -4 },
{ 14689, 10, -4 },
{ 21592, 10, -4 },
{ 21274, 10, -4 },
{ 29165, 10, -4 },
{ 6842, 10, -4 },
{ -6, 10, -3 },
{ -6, 10, -3 },
{ 6842, 10, -4 },
{ 18403, 10, -4 },
{ 49875, 10, -4 },
{ 30695, 10, -4 },
{ -17334, 10, -4 },
{ 46538, 10, -4 },
{ 4869, 10, -3 },
{ 5735, 10, -3 },
{ 55979, 10, -4 },
{ -4485, 10, -4 },
{ -4485, 10, -4 },
{ -27334, 10, -4 },
{ -4485, 10, -4 },
{ -4485, 10, -4 },
{ -45434, 10, -4 },
{ -39234, 10, -4 },
{ -33034, 10, -4 },
{ -33034, 10, -4 },
{ -39234, 10, -4 },
{ -45434, 10, -4 },
{ -52334, 10, -4 },
{ -52334, 10, -4 },
{ -3034, 10, -4 },
{ -27334, 10, -4 },
{ -11134, 10, -4 },
{ -35434, 10, -4 },
{ -27334, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
18,
19,
20,
22,
23,
32,
32,
33,
34,
35,
36
},
aid2 {
18,
19,
20,
22,
24,
24,
26,
33,
34,
35,
36,
37,
37
}
}
}
}
}
},
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 { 92, 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 7
},
{
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 2
},
{
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 8
},
{
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 '00000371F07BB8004000000000000000000000000001600000003C60
80000000000058014000001E04104000000EA8E19806B2C083C004028802255250708200002102
00088881886C880A6626C0B1B997300866F601D8E80790C0E00F80000000000200000000000000
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-(benzyloxymethyl)-2-(1-methylsulfonylspiro[in
doline-3,4'-piperidine]-1'-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-2-methyl-N-[1-(1-methylsulfonyl-1
'-spiro[2H-indole-3,4
'-piperidine]yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide"
},
{
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-2-methyl-N-[1-(1-methylsulfonylspiro[2H<
/I>-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]
propanamide"
},
{
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-2-methyl-N-[1-(1-methylsulfonylspiro[2H-indole-3,4
'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide"
},
{
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-2-methyl-N-[1-(1-methylsulfonylspiro[2H-indole-3,
4'-piperidine]-1'-yl)-1-oxidanylidene-3-phenylmethoxy-propan-2-yl]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-(benzoxymethyl)-2-keto-2-(1-mesylspiro[indoli
ne-3,4'-piperidine]-1'-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/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-
5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/
h4-12,22H,13-19,28H2,1-3H3,(H,29,33)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UMUPQWIGCOZEOY-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 13, 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 "528.24064144"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H36N4O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "528.7"
},
{
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)(C(=O)NC(COCC1=CC=CC=C1)C(=O)N2CCC3(CC2)CN(C4=CC=CC=C
34)S(=O)(=O)C)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)NC(COCC1=CC=CC=C1)C(=O)N2CCC3(CC2)CN(C4=CC=CC=C
34)S(=O)(=O)C)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 { 13, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "528.24064144"
}
},
count {
heavy-atom 37,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}