PC-Compounds ::= {
{
id {
id cid 24422418
},
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
},
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,
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,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
28,
28
},
aid2 {
29,
4,
5,
10,
18,
6,
7,
12,
22,
13,
13,
16,
36,
16,
17,
19,
38,
27,
15,
16,
30,
31,
17,
32,
33,
34,
35,
20,
21,
20,
23,
37,
24,
39,
25,
26,
24,
40,
41,
27,
42,
28,
43,
29,
29,
44
},
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,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 73301, 10, -4 },
{ 53301, 10, -4 },
{ 55981, 10, -4 },
{ 35981, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 73007, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 81097, 10, -4 },
{ 87788, 10, -4 },
{ 71962, 10, -4 },
{ 82788, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 77997, 10, -4 },
{ 86113, 10, -4 },
{ 91937, 10, -4 },
{ 92804, 10, -4 },
{ 88452, 10, -4 },
{ 80872, 10, -4 },
{ 57932, 10, -4 },
{ 49272, 10, -4 },
{ 40611, 10, -4 },
{ 77331, 10, -4 },
{ 63301, 10, -4 },
{ 77331, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 }
},
y {
{ -53512, 10, -4 },
{ 26488, 10, -4 },
{ -13512, 10, -4 },
{ 26488, 10, -4 },
{ 26488, 10, -4 },
{ -13512, 10, -4 },
{ -13512, 10, -4 },
{ -38512, 10, -4 },
{ -53512, 10, -4 },
{ 36488, 10, -4 },
{ 51433, 10, -4 },
{ -3512, 10, -4 },
{ -43512, 10, -4 },
{ 3742, 10, -3 },
{ 44852, 10, -4 },
{ 41488, 10, -4 },
{ 53512, 10, -4 },
{ 16488, 10, -4 },
{ 1488, 10, -4 },
{ 11488, 10, -4 },
{ 11488, 10, -4 },
{ -23512, 10, -4 },
{ -3512, 10, -4 },
{ 1488, 10, -4 },
{ -28512, 10, -4 },
{ -28512, 10, -4 },
{ -38512, 10, -4 },
{ -38512, 10, -4 },
{ -43512, 10, -4 },
{ 32051, 10, -4 },
{ 33776, 10, -4 },
{ 40244, 10, -4 },
{ 48496, 10, -4 },
{ 56034, 10, -4 },
{ 59409, 10, -4 },
{ 39588, 10, -4 },
{ 14588, 10, -4 },
{ -412, 10, -4 },
{ 14588, 10, -4 },
{ -9712, 10, -4 },
{ -1612, 10, -4 },
{ -25412, 10, -4 },
{ -25412, 10, -4 },
{ -41612, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
18,
18,
19,
19,
21,
22,
22,
23,
25,
26,
27,
28
},
aid2 {
20,
21,
20,
23,
24,
25,
26,
24,
27,
28,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 846, 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 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 '00000371C07BB8006400000000000000000000000001000000003060
00000000000000014000001C0614400000080AC1502431C182504002A10026626770C200112007
0028881830668A08202281939180200460900008C8071000000000020000200000100004000040
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-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]
-3-nitro-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-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]
-3-nitrobenzenesulfonamide"
},
{
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-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsul
famoyl)phenyl]-3-nitrobenzenesulfonamide"
},
{
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-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]
-3-nitrobenzenesulfonamide"
},
{
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-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phen
yl]-3-nitro-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-[3-(1-pyrrolin-2-ylsulfamoyl)phenyl]ben
zenesulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H15ClN4O6S2/c17-14-7-6-13(10-15(14)21(22)23)28
(24,25)19-11-3-1-4-12(9-11)29(26,27)20-16-5-2-8-18-16/h1,3-4,6-7,9-10,19H,2,5,
8H2,(H,18,20)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LRGMHRHCJLKNMA-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 { 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 "458.0121543"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H15ClN4O6S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "458.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(=NC1)NS(=O)(=O)C2=CC=CC(=C2)NS(=O)(=O)C3=CC(=C(C=C3)C
l)[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 "C1CC(=NC1)NS(=O)(=O)C2=CC=CC(=C2)NS(=O)(=O)C3=CC(=C(C=C3)C
l)[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 "458.0121543"
}
},
count {
heavy-atom 29,
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
}
}
}