PC-Compounds ::= {
{
id {
id cid 13373555
},
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
},
element {
cl,
s,
o,
o,
o,
o,
n,
n,
n,
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
},
charge {
{
aid 5,
value -1
},
{
aid 9,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
5,
6,
7,
7,
7,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
24,
24,
25,
25,
26,
26,
27,
27
},
aid2 {
28,
3,
4,
8,
20,
9,
9,
10,
14,
15,
14,
23,
11,
29,
30,
12,
31,
32,
13,
33,
34,
14,
35,
36,
16,
37,
38,
17,
39,
40,
18,
19,
21,
41,
22,
42,
24,
25,
23,
43,
23,
44,
26,
45,
27,
46,
28,
47,
28,
48
},
order {
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 8,
ltop -1,
lbottom 2,
right 14,
rtop 7,
rbottom 13,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 49641, 10, -4 },
{ 59641, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 91403, 10, -4 },
{ 95388, 10, -4 },
{ 95388, 10, -4 },
{ 91403, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 69841, 10, -4 },
{ 65856, 10, -4 },
{ 74516, 10, -4 },
{ 78501, 10, -4 },
{ 95388, 10, -4 },
{ 91403, 10, -4 },
{ 103312, 10, -4 },
{ 75252, 10, -4 },
{ 103312, 10, -4 },
{ 75252, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 3732, 10, -3 }
},
y {
{ 425, 10, -2 },
{ 225, 10, -2 },
{ 1384, 10, -3 },
{ 3116, 10, -3 },
{ -425, 10, -2 },
{ -425, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ -375, 10, -2 },
{ 225, 10, -2 },
{ 325, 10, -2 },
{ 375, 10, -2 },
{ 325, 10, -2 },
{ 225, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ -75, 10, -2 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ 275, 10, -2 },
{ -225, 10, -2 },
{ -225, 10, -2 },
{ -275, 10, -2 },
{ 225, 10, -2 },
{ 375, 10, -2 },
{ 275, 10, -2 },
{ 425, 10, -2 },
{ 375, 10, -2 },
{ 16674, 10, -4 },
{ 23577, 10, -4 },
{ 31423, 10, -4 },
{ 38326, 10, -4 },
{ 4225, 10, -3 },
{ 4225, 10, -3 },
{ 38326, 10, -4 },
{ 31423, 10, -4 },
{ 8577, 10, -4 },
{ 1674, 10, -4 },
{ 1423, 10, -4 },
{ 8326, 10, -4 },
{ -94, 10, -2 },
{ -94, 10, -2 },
{ -256, 10, -2 },
{ -256, 10, -2 },
{ 163, 10, -2 },
{ 406, 10, -2 },
{ 244, 10, -2 },
{ 487, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
18,
19,
20,
20,
21,
22,
24,
25,
26,
27
},
aid2 {
18,
19,
21,
22,
24,
25,
23,
23,
26,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 658, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 5
},
{
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 "2021.10.14"
},
value binary '00000371E07B38004400000000000000000000000000000000003C60
80000000000000014000001C06044000000C0AC1582431C183104002A10226626370C200102007
0029881838668A082022819B9184200060800088C8071080800E08020000000000001004000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(NE)-4-chloro-N-[1-[2-(4-nitrophenyl)ethyl]-2-piperidylide
ne]benzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(NE)-4-chloro-N-[1-[2-(4-nitrophenyl)ethyl]-2-piperidinyli
dene]benzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(NE)-4-chloro-N-[1-[2-(4-nitrophenyl)
ethyl]piperidin-2-ylidene]benzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(NE)-4-chloro-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-yli
dene]benzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(NE)-4-chloranyl-N-[1-[2-(4-nitrophenyl)ethyl]piperidin-2-
ylidene]benzenesulfonamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(NE)-4-chloro-N-[1-[2-(4-nitrophenyl)ethyl]-2-piperidylide
ne]benzenesulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H20ClN3O4S/c20-16-6-10-18(11-7-16)28(26,27)21-
19-3-1-2-13-22(19)14-12-15-4-8-17(9-5-15)23(24)25/h4-11H,1-3,12-14H2/b21-19+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BKRSVROQVRTSND-XUTLUUPISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "421.0863050"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H20ClN3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "421.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCN(C(=NS(=O)(=O)C2=CC=C(C=C2)Cl)C1)CCC3=CC=C(C=C3)[N+](
=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCN(/C(=N/S(=O)(=O)C2=CC=C(C=C2)Cl)/C1)CCC3=CC=C(C=C3)[N
+](=O)[O-]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 104, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "421.0863050"
}
},
count {
heavy-atom 28,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}