PC-Compounds ::= {
{
id {
id cid 24421293
},
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
},
element {
cl,
s,
s,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 8,
value -1
},
{
aid 13,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
3,
3,
8,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
27,
27,
28,
28,
29,
30,
30
},
aid2 {
31,
4,
5,
10,
20,
6,
7,
12,
26,
13,
13,
18,
42,
18,
19,
21,
47,
29,
15,
16,
32,
33,
17,
34,
35,
18,
36,
37,
19,
38,
39,
40,
41,
22,
23,
24,
25,
24,
43,
25,
44,
45,
46,
27,
28,
29,
48,
30,
49,
31,
31,
50
},
order {
single,
double,
double,
single,
single,
double,
double,
single,
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,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single
}
},
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
},
conformers {
{
x {
{ 126906, 10, -4 },
{ 56906, 10, -4 },
{ 86906, 10, -4 },
{ 65567, 10, -4 },
{ 48246, 10, -4 },
{ 86906, 10, -4 },
{ 86906, 10, -4 },
{ 111906, 10, -4 },
{ 126906, 10, -4 },
{ 51906, 10, -4 },
{ 37568, 10, -4 },
{ 76906, 10, -4 },
{ 116906, 10, -4 },
{ 27818, 10, -4 },
{ 2, 10, 0 },
{ 37568, 10, -4 },
{ 2, 10, 0 },
{ 41906, 10, -4 },
{ 27818, 10, -4 },
{ 61906, 10, -4 },
{ 71906, 10, -4 },
{ 71906, 10, -4 },
{ 56906, 10, -4 },
{ 76906, 10, -4 },
{ 61906, 10, -4 },
{ 96906, 10, -4 },
{ 101906, 10, -4 },
{ 101906, 10, -4 },
{ 111906, 10, -4 },
{ 111906, 10, -4 },
{ 116906, 10, -4 },
{ 30508, 10, -4 },
{ 22971, 10, -4 },
{ 1731, 10, -3 },
{ 13955, 10, -4 },
{ 43612, 10, -4 },
{ 37568, 10, -4 },
{ 13955, 10, -4 },
{ 1731, 10, -3 },
{ 22971, 10, -4 },
{ 30508, 10, -4 },
{ 55006, 10, -4 },
{ 75006, 10, -4 },
{ 50706, 10, -4 },
{ 83106, 10, -4 },
{ 58806, 10, -4 },
{ 73806, 10, -4 },
{ 98806, 10, -4 },
{ 98806, 10, -4 },
{ 115006, 10, -4 }
},
y {
{ -14278, 10, -4 },
{ 20363, 10, -4 },
{ -14278, 10, -4 },
{ 25363, 10, -4 },
{ 15363, 10, -4 },
{ -24278, 10, -4 },
{ -4278, 10, -4 },
{ -40258, 10, -4 },
{ -31598, 10, -4 },
{ 29024, 10, -4 },
{ 20014, 10, -4 },
{ -14278, 10, -4 },
{ -31598, 10, -4 },
{ 40258, 10, -4 },
{ 34024, 10, -4 },
{ 38033, 10, -4 },
{ 24024, 10, -4 },
{ 29024, 10, -4 },
{ 17789, 10, -4 },
{ 11703, 10, -4 },
{ -5617, 10, -4 },
{ 11703, 10, -4 },
{ 3043, 10, -4 },
{ 3043, 10, -4 },
{ -5617, 10, -4 },
{ -14278, 10, -4 },
{ -22938, 10, -4 },
{ -5617, 10, -4 },
{ -22938, 10, -4 },
{ -5617, 10, -4 },
{ -14278, 10, -4 },
{ 45844, 10, -4 },
{ 44124, 10, -4 },
{ 3961, 10, -3 },
{ 32644, 10, -4 },
{ 39413, 10, -4 },
{ 44233, 10, -4 },
{ 25403, 10, -4 },
{ 18438, 10, -4 },
{ 13923, 10, -4 },
{ 12203, 10, -4 },
{ 34393, 10, -4 },
{ 17072, 10, -4 },
{ 3043, 10, -4 },
{ 3043, 10, -4 },
{ -10987, 10, -4 },
{ -19647, 10, -4 },
{ -28307, 10, -4 },
{ -248, 10, -4 },
{ -248, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
20,
20,
21,
21,
22,
23,
26,
26,
27,
28,
29,
30
},
aid2 {
22,
23,
24,
25,
24,
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 { 87, 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 8
},
{
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 '00000371E07BB8006400000000000000000000000000000000003060
00000400000000014000001C0614400000080AC1502431C182504002A10026626770C200112007
0028881830668A08202281939180200460900008C807100000000006000020000010000C000040
000020000000000000'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-chloro-3-nitro-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsu
lfamoyl)phenyl]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-chloro-3-nitro-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsu
lfamoyl)phenyl]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-chloro-3-nitro-N-[4-(3,4,5,6-tetrahydro-2H
-azepin-7-ylsulfamoyl)phenyl]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-chloro-3-nitro-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsu
lfamoyl)phenyl]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-chloranyl-3-nitro-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-y
lsulfamoyl)phenyl]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-chloro-3-nitro-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsu
lfamoyl)phenyl]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/C18H19ClN4O6S2/c19-16-10-9-15(12-17(16)23(24)25)3
1(28,29)21-13-5-7-14(8-6-13)30(26,27)22-18-4-2-1-3-11-20-18/h5-10,12,21H,1-4,1
1H2,(H,20,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NCOMBBWVXFKTKY-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 { 23, 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 "486.0434544"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H19ClN4O6S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "487.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(=NCC1)NS(=O)(=O)C2=CC=C(C=C2)NS(=O)(=O)C3=CC(=C(C=C3
)Cl)[N+](=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(=NCC1)NS(=O)(=O)C2=CC=C(C=C2)NS(=O)(=O)C3=CC(=C(C=C3
)Cl)[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 "2021.05.07"
},
value fval { 167, 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 "486.0434544"
}
},
count {
heavy-atom 31,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}