PC-Compounds ::= {
{
id {
id cid 59428650
},
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
},
element {
s,
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,
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,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34
},
aid2 {
2,
3,
6,
17,
15,
20,
10,
13,
15,
16,
45,
20,
31,
32,
24,
25,
51,
11,
15,
35,
12,
36,
37,
14,
38,
39,
14,
40,
41,
42,
43,
18,
20,
44,
21,
22,
19,
46,
47,
23,
24,
26,
48,
27,
49,
25,
28,
50,
30,
29,
52,
29,
53,
33,
54,
55,
34,
56,
57,
58,
59,
60,
61,
62,
34,
63,
64
},
order {
double,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 6,
top 11,
bottom 15,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 7,
top 18,
bottom 20,
below 44,
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
},
conformers {
{
x {
{ 42746, 10, -4 },
{ 32961, 10, -4 },
{ 44808, 10, -4 },
{ 46318, 10, -4 },
{ 63246, 10, -4 },
{ 52531, 10, -4 },
{ 62781, 10, -4 },
{ 76138, 10, -4 },
{ 46783, 10, -4 },
{ 59209, 10, -4 },
{ 68994, 10, -4 },
{ 72101, 10, -4 },
{ 55637, 10, -4 },
{ 65422, 10, -4 },
{ 56103, 10, -4 },
{ 59674, 10, -4 },
{ 40684, 10, -4 },
{ 49889, 10, -4 },
{ 46783, 10, -4 },
{ 66353, 10, -4 },
{ 31178, 10, -4 },
{ 48126, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 29116, 10, -4 },
{ 46064, 10, -4 },
{ 2866, 10, -3 },
{ 36559, 10, -4 },
{ 2866, 10, -3 },
{ 82816, 10, -4 },
{ 79244, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 53142, 10, -4 },
{ 692, 10, -2 },
{ 75132, 10, -4 },
{ 7757, 10, -3 },
{ 75926, 10, -4 },
{ 55432, 10, -4 },
{ 49499, 10, -4 },
{ 70686, 10, -4 },
{ 6311, 10, -3 },
{ 55534, 10, -4 },
{ 68848, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 26564, 10, -4 },
{ 5402, 10, -3 },
{ 58819, 10, -4 },
{ 48709, 10, -4 },
{ 23223, 10, -4 },
{ 50679, 10, -4 },
{ 2866, 10, -3 },
{ 35281, 10, -4 },
{ 2866, 10, -3 },
{ 78202, 10, -4 },
{ 86957, 10, -4 },
{ 87431, 10, -4 },
{ 85138, 10, -4 },
{ 81171, 10, -4 },
{ 73351, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 18017, 10, -4 },
{ 15955, 10, -4 },
{ 8232, 10, -4 },
{ 1069, 10, -4 },
{ -30765, 10, -4 },
{ 20079, 10, -4 },
{ -4312, 10, -4 },
{ -19198, 10, -4 },
{ -41479, 10, -4 },
{ 12636, 10, -4 },
{ 14699, 10, -4 },
{ 24204, 10, -4 },
{ 29585, 10, -4 },
{ 31647, 10, -4 },
{ 3131, 10, -4 },
{ -13817, 10, -4 },
{ 27802, 10, -4 },
{ -15879, 10, -4 },
{ -25384, 10, -4 },
{ -2126, 10, -3 },
{ 30909, 10, -4 },
{ 34481, 10, -4 },
{ -28432, 10, -4 },
{ -33432, 10, -4 },
{ -38432, 10, -4 },
{ 40694, 10, -4 },
{ 44266, 10, -4 },
{ -23432, 10, -4 },
{ 47372, 10, -4 },
{ -43432, 10, -4 },
{ -26641, 10, -4 },
{ -9693, 10, -4 },
{ -28432, 10, -4 },
{ -38432, 10, -4 },
{ 11358, 10, -4 },
{ 8502, 10, -4 },
{ 13825, 10, -4 },
{ 21284, 10, -4 },
{ 29083, 10, -4 },
{ 35781, 10, -4 },
{ 30458, 10, -4 },
{ 34923, 10, -4 },
{ 37399, 10, -4 },
{ -9202, 10, -4 },
{ -3033, 10, -4 },
{ -9683, 10, -4 },
{ -15006, 10, -4 },
{ 26768, 10, -4 },
{ 32555, 10, -4 },
{ -33432, 10, -4 },
{ -47372, 10, -4 },
{ 4262, 10, -3 },
{ 48406, 10, -4 },
{ -17232, 10, -4 },
{ 53439, 10, -4 },
{ -49632, 10, -4 },
{ -30782, 10, -4 },
{ -31256, 10, -4 },
{ -225, 10, -2 },
{ -11619, 10, -4 },
{ -3799, 10, -4 },
{ -7767, 10, -4 },
{ -25332, 10, -4 },
{ -41532, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
16,
17,
17,
19,
19,
21,
22,
23,
23,
25,
26,
27,
28,
30,
33
},
aid2 {
24,
25,
15,
7,
21,
22,
23,
24,
26,
27,
25,
28,
30,
29,
29,
33,
34,
34
}
}
}
}
}
},
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 { 821, 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 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 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 '00000371E07BB8004000000000000000000000000001600000003C60
8000000000005801F400001E04104000000C28C1DE043EC1F3C99002A80335775470C280303102
2008D9B9B864980860F2C091B1942008609600C8C8071889C08E80000000000200000000000000
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 "(2S)-1-(benzenesulfonyl)-N-[(1S)-2-(dimethylamino)-1-(1H-i
ndol-3-ylmethyl)-2-oxo-ethyl]piperidine-2-carboxamide"
},
{
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 "(2S)-1-(benzenesulfonyl)-N-[(2S)-1-(dimethylamino)-3-(1H-i
ndol-3-yl)-1-oxopropan-2-yl]-2-piperidinecarboxamide"
},
{
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 "(2S)-1-(benzenesulfonyl)-N-[(2S)-1-(d
imethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-2-carboxami
de"
},
{
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 "(2S)-1-(benzenesulfonyl)-N-[(2S)-1-(dimethylamino)-3-(1H-i
ndol-3-yl)-1-oxopropan-2-yl]piperidine-2-carboxamide"
},
{
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 "(2S)-N-[(2S)-1-(dimethylamino)-3-(1H-indol-3-yl)-1-oxidany
lidene-propan-2-yl]-1-(phenylsulfonyl)piperidine-2-carboxamide"
},
{
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 "(2S)-1-besyl-N-[(1S)-2-(dimethylamino)-1-(1H-indol-3-ylmet
hyl)-2-keto-ethyl]pipecolinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H30N4O4S/c1-28(2)25(31)22(16-18-17-26-21-13-7-
6-12-20(18)21)27-24(30)23-14-8-9-15-29(23)34(32,33)19-10-4-3-5-11-19/h3-7,10-1
3,17,22-23,26H,8-9,14-16H2,1-2H3,(H,27,30)/t22-,23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PZSZPNKHZYMSIX-GOTSBHOMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "482.19877662"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H30N4O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "482.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C3CCCCN3S(=O)(=O)C4=C
C=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H]3CCCCN3S(=O
)(=O)C4=CC=CC=C4"
},
{
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 { 111, 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 "482.19877662"
}
},
count {
heavy-atom 34,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}