PC-Compounds ::= {
{
id {
id cid 41309059
},
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
},
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,
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,
2,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
31,
32
},
aid2 {
3,
4,
7,
18,
15,
24,
10,
11,
15,
12,
13,
14,
24,
44,
20,
21,
46,
12,
33,
34,
13,
35,
36,
37,
38,
39,
40,
15,
16,
41,
17,
42,
43,
19,
20,
22,
23,
21,
25,
45,
26,
27,
47,
28,
48,
31,
29,
49,
30,
50,
32,
51,
32,
52,
30,
53,
54,
55,
56,
57,
58
},
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,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 8,
top 15,
bottom 16,
below 41,
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
},
conformers {
{
x {
{ 105493, 10, -4 },
{ 63246, 10, -4 },
{ 107555, 10, -4 },
{ 103431, 10, -4 },
{ 46318, 10, -4 },
{ 76138, 10, -4 },
{ 95708, 10, -4 },
{ 62781, 10, -4 },
{ 46783, 10, -4 },
{ 82816, 10, -4 },
{ 79244, 10, -4 },
{ 92601, 10, -4 },
{ 8903, 10, -3 },
{ 59674, 10, -4 },
{ 66353, 10, -4 },
{ 49889, 10, -4 },
{ 46783, 10, -4 },
{ 115278, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 121957, 10, -4 },
{ 118385, 10, -4 },
{ 56103, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 131742, 10, -4 },
{ 12817, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 59209, 10, -4 },
{ 134848, 10, -4 },
{ 77553, 10, -4 },
{ 85129, 10, -4 },
{ 79039, 10, -4 },
{ 73106, 10, -4 },
{ 92807, 10, -4 },
{ 9874, 10, -3 },
{ 94293, 10, -4 },
{ 86717, 10, -4 },
{ 55534, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 68848, 10, -4 },
{ 58819, 10, -4 },
{ 48709, 10, -4 },
{ 12003, 10, -3 },
{ 114244, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 135882, 10, -4 },
{ 130096, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 65102, 10, -4 },
{ 61135, 10, -4 },
{ 53316, 10, -4 },
{ 140915, 10, -4 }
},
y {
{ 4357, 10, -4 },
{ -13397, 10, -4 },
{ -5428, 10, -4 },
{ 14142, 10, -4 },
{ 18437, 10, -4 },
{ -183, 10, -3 },
{ 2294, 10, -4 },
{ 13056, 10, -4 },
{ -24111, 10, -4 },
{ -9273, 10, -4 },
{ 7675, 10, -4 },
{ -7211, 10, -4 },
{ 9737, 10, -4 },
{ 3551, 10, -4 },
{ -3892, 10, -4 },
{ 1489, 10, -4 },
{ -8016, 10, -4 },
{ 6419, 10, -4 },
{ -11064, 10, -4 },
{ -16064, 10, -4 },
{ -21064, 10, -4 },
{ -1024, 10, -4 },
{ 15924, 10, -4 },
{ 20499, 10, -4 },
{ -6064, 10, -4 },
{ -26064, 10, -4 },
{ 1038, 10, -4 },
{ 17986, 10, -4 },
{ -11064, 10, -4 },
{ -21064, 10, -4 },
{ 30004, 10, -4 },
{ 10543, 10, -4 },
{ -12549, 10, -4 },
{ -15026, 10, -4 },
{ 13872, 10, -4 },
{ 8549, 10, -4 },
{ -13407, 10, -4 },
{ -8084, 10, -4 },
{ 13014, 10, -4 },
{ 1549, 10, -3 },
{ 8166, 10, -4 },
{ 7685, 10, -4 },
{ 2362, 10, -4 },
{ 14335, 10, -4 },
{ -16064, 10, -4 },
{ -30004, 10, -4 },
{ -6917, 10, -4 },
{ 20539, 10, -4 },
{ 136, 10, -4 },
{ -32264, 10, -4 },
{ -3577, 10, -4 },
{ 2388, 10, -3 },
{ -7964, 10, -4 },
{ -24164, 10, -4 },
{ 28078, 10, -4 },
{ 35898, 10, -4 },
{ 3193, 10, -3 },
{ 11822, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
14,
17,
17,
18,
18,
19,
19,
21,
22,
23,
25,
26,
27,
28,
29
},
aid2 {
20,
21,
8,
19,
20,
22,
23,
21,
25,
26,
27,
28,
29,
30,
32,
32,
30
}
}
}
}
}
},
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 { 769, 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 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 '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 "N-[(1R)-2-[4-(benzenesulfonyl)piperazin-1-yl]-1-(1H-indol-
3-ylmethyl)-2-oxo-ethyl]acetamide"
},
{
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 "N-[(2R)-1-[4-(benzenesulfonyl)-1-piperazinyl]-3-(1H-indol-
3-yl)-1-oxopropan-2-yl]acetamide"
},
{
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 "N-[(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl
]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide"
},
{
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 "N-[(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1H-indol-
3-yl)-1-oxopropan-2-yl]acetamide"
},
{
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 "N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-[4-(phenylsulf
onyl)piperazin-1-yl]propan-2-yl]ethanamide"
},
{
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 "N-[(1R)-2-(4-besylpiperazino)-1-(1H-indol-3-ylmethyl)-2-ke
to-ethyl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H26N4O4S/c1-17(28)25-22(15-18-16-24-21-10-6-5-
9-20(18)21)23(29)26-11-13-27(14-12-26)32(30,31)19-7-3-2-4-8-19/h2-10,16,22,24H
,11-15H2,1H3,(H,25,28)/t22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FWBFAMYIOLPQAT-JOCHJYFZSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 16, 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 "454.16747650"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H26N4O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "454.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCN(CC3)S(=O)(=O)C4=CC=
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 "CC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N3CCN(CC3)S(=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 "454.16747650"
}
},
count {
heavy-atom 32,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}