PC-Compounds ::= {
{
id {
id cid 25885528
},
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
},
element {
br,
s,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
4,
7,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30
},
aid2 {
31,
5,
6,
8,
26,
18,
20,
12,
13,
16,
17,
46,
11,
12,
14,
32,
11,
13,
15,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
17,
18,
20,
19,
21,
22,
21,
23,
24,
47,
25,
48,
25,
49,
50,
27,
28,
29,
51,
30,
52,
31,
53,
31,
54
},
order {
single,
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,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 11,
top 14,
bottom 12,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 11,
top 13,
bottom 15,
below 33,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 35981, 10, -4 },
{ 55981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 80901, 10, -4 },
{ 80901, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 4352, 10, -3 },
{ 3732, 10, -3 },
{ 3112, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 40611, 10, -4 },
{ 80829, 10, -4 },
{ 80829, 10, -4 },
{ 95319, 10, -4 },
{ 95319, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 }
},
y {
{ -475, 10, -2 },
{ -75, 10, -2 },
{ 325, 10, -2 },
{ -75, 10, -2 },
{ -75, 10, -2 },
{ -75, 10, -2 },
{ 225, 10, -2 },
{ 25, 10, -2 },
{ 375, 10, -2 },
{ 225, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ 175, 10, -2 },
{ 475, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ 75, 10, -2 },
{ 225, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ 22847, 10, -4 },
{ 2153, 10, -4 },
{ 17708, 10, -4 },
{ 7292, 10, -4 },
{ -175, 10, -2 },
{ -225, 10, -2 },
{ -225, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -375, 10, -2 },
{ 406, 10, -2 },
{ 163, 10, -2 },
{ 38326, 10, -4 },
{ 31423, 10, -4 },
{ 31423, 10, -4 },
{ 38326, 10, -4 },
{ 1275, 10, -3 },
{ 1275, 10, -3 },
{ 475, 10, -2 },
{ 537, 10, -2 },
{ 475, 10, -2 },
{ 22869, 10, -4 },
{ 144, 10, -2 },
{ 12131, 10, -4 },
{ 56, 10, -2 },
{ 29046, 10, -4 },
{ -4046, 10, -4 },
{ 20829, 10, -4 },
{ 4171, 10, -4 },
{ -194, 10, -2 },
{ -194, 10, -2 },
{ -356, 10, -2 },
{ -356, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
19,
19,
21,
22,
23,
24,
26,
26,
27,
28,
29,
30
},
aid2 {
14,
15,
21,
22,
23,
24,
25,
25,
27,
28,
29,
30,
31,
31
}
}
}
}
}
},
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 { 847, 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 6
},
{
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 1
},
{
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 4
},
{
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 '00000371E07B38004010000000000000000000000000000000003C60
81000000000000814000001E0450400001AD0CC1D8043201834000028802A45240704200102400
040888198800E8082032809531842100208000888BD71989808E80010000001000000002000000
200000000000000000'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 "4-bromo-N-[3-[(3R,5S)-3,5-dimethyl-1-piperidyl]-1,4-dioxo-
2-naphthyl]benzenesulfonamide"
},
{
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 "4-bromo-N-[3-[(3R,5S)-3,5-dimethyl-1-piperidinyl]-1,4-diox
o-2-naphthalenyl]benzenesulfonamide"
},
{
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 "4-bromo-N-[3-[(3R,5S)-3,5-dimethylpip
eridin-1-yl]-1,4-dioxonaphthalen-2-yl]benzenesulfonamide"
},
{
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 "4-bromo-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1,4-diox
onaphthalen-2-yl]benzenesulfonamide"
},
{
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 "4-bromanyl-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1,4-b
is(oxidanylidene)naphthalen-2-yl]benzenesulfonamide"
},
{
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 "4-bromo-N-[3-[(3R,5S)-3,5-dimethylpiperidino]-1,4-diketo-2
-naphthyl]benzenesulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H23BrN2O4S/c1-14-11-15(2)13-26(12-14)21-20(22(
27)18-5-3-4-6-19(18)23(21)28)25-31(29,30)17-9-7-16(24)8-10-17/h3-10,14-15,25H,
11-13H2,1-2H3/t14-,15+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IWXPROKHEBARAN-GASCZTMLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 49, 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 "502.05619"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H23BrN2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "503.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC(CN(C1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=C(C=
C4)Br)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]1C[C@@H](CN(C1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)
C4=CC=C(C=C4)Br)C"
},
{
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 { 919, 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 "502.05619"
}
},
count {
heavy-atom 31,
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
}
}
}