PC-Compounds ::= {
{
id {
id cid 8603445
},
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
},
element {
cl,
s,
s,
o,
o,
o,
o,
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,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
3,
3,
8,
8,
9,
9,
10,
10,
11,
11,
11,
11,
12,
12,
12,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
22,
4,
5,
8,
15,
6,
7,
10,
21,
13,
33,
13,
14,
16,
36,
12,
13,
27,
28,
14,
29,
30,
31,
32,
17,
18,
17,
19,
34,
20,
35,
20,
37,
38,
22,
23,
24,
25,
39,
26,
40,
26,
41,
42
},
order {
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 64641, 10, -4 },
{ 44641, 10, -4 },
{ 2732, 10, -3 },
{ 4732, 10, -3 },
{ 54641, 10, -4 },
{ 72437, 10, -4 },
{ 3732, 10, -3 },
{ 64347, 10, -4 },
{ 74128, 10, -4 },
{ 63301, 10, -4 },
{ 79128, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63698, 10, -4 },
{ 58147, 10, -4 },
{ 79792, 10, -4 },
{ 72212, 10, -4 },
{ 83277, 10, -4 },
{ 84144, 10, -4 },
{ 49272, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 31951, 10, -4 },
{ 54641, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 }
},
y {
{ -28512, 10, -4 },
{ 21488, 10, -4 },
{ -18512, 10, -4 },
{ 21488, 10, -4 },
{ 21488, 10, -4 },
{ -18512, 10, -4 },
{ -18512, 10, -4 },
{ 31488, 10, -4 },
{ 3242, 10, -3 },
{ -8512, 10, -4 },
{ 46433, 10, -4 },
{ 48512, 10, -4 },
{ 36488, 10, -4 },
{ 39852, 10, -4 },
{ 11488, 10, -4 },
{ -3512, 10, -4 },
{ 6488, 10, -4 },
{ 6488, 10, -4 },
{ -8512, 10, -4 },
{ -3512, 10, -4 },
{ -28512, 10, -4 },
{ -33512, 10, -4 },
{ -33512, 10, -4 },
{ -43512, 10, -4 },
{ -43512, 10, -4 },
{ -48512, 10, -4 },
{ 52599, 10, -4 },
{ 46433, 10, -4 },
{ 51034, 10, -4 },
{ 54409, 10, -4 },
{ 35244, 10, -4 },
{ 43496, 10, -4 },
{ 34588, 10, -4 },
{ 9588, 10, -4 },
{ 9588, 10, -4 },
{ -5412, 10, -4 },
{ -14712, 10, -4 },
{ -6612, 10, -4 },
{ -30412, 10, -4 },
{ -46612, 10, -4 },
{ -46612, 10, -4 },
{ -54712, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
16,
16,
18,
19,
21,
21,
22,
23,
24,
25
},
aid2 {
17,
18,
17,
19,
20,
20,
22,
23,
24,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 728, 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 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 '00000371E07B38006400000000000000000000000001000000003060
00000000000000014000001C0610400000080AC1502431C182400002A00026626470C200112007
0008881830668808202281939180200460900008C8071000000000000000200000800000000040
000100000000000000'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 "2-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)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 "2-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)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 "2-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsul
famoyl)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 "2-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)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 "2-chloranyl-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phen
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 "2-chloro-N-[3-(1-pyrrolin-2-ylsulfamoyl)phenyl]benzenesulf
onamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H16ClN3O4S2/c17-14-7-1-2-8-15(14)26(23,24)19-1
2-5-3-6-13(11-12)25(21,22)20-16-9-4-10-18-16/h1-3,5-8,11,19H,4,9-10H2,(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 "ZBDBISPAKUVSMB-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 { 18, 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 "413.0270760"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H16ClN3O4S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "413.9"
},
{
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=CC=C3Cl"
},
{
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=CC=C3Cl"
},
{
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 { 122, 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 "413.0270760"
}
},
count {
heavy-atom 26,
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
}
}
}