PC-Compounds ::= {
{
id {
id cid 55843698
},
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
},
element {
cl,
s,
s,
o,
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,
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,
3,
3,
3,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29
},
aid2 {
20,
4,
5,
9,
15,
6,
7,
16,
21,
22,
11,
30,
18,
22,
45,
12,
13,
14,
31,
32,
33,
34,
35,
36,
37,
38,
39,
17,
20,
18,
40,
41,
19,
42,
43,
44,
22,
23,
24,
25,
26,
24,
46,
47,
27,
48,
28,
49,
29,
50,
29,
51,
52
},
order {
single,
double,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
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,
51,
52
},
conformers {
{
x {
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 4732, 10, -3 },
{ 2732, 10, -3 },
{ 66962, 10, -4 },
{ 76962, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 40981, 10, -4 },
{ 50981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 31951, 10, -4 },
{ 57741, 10, -4 },
{ 6001, 10, -3 },
{ 51541, 10, -4 },
{ 4635, 10, -3 },
{ 37881, 10, -4 },
{ 35611, 10, -4 },
{ 45611, 10, -4 },
{ 54081, 10, -4 },
{ 5635, 10, -3 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 5135, 10, -3 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 49272, 10, -4 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 75252, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 }
},
y {
{ 1817, 10, -3 },
{ 2817, 10, -3 },
{ -3183, 10, -3 },
{ 2817, 10, -3 },
{ 2817, 10, -3 },
{ -4049, 10, -3 },
{ -2317, 10, -3 },
{ 317, 10, -3 },
{ 3817, 10, -3 },
{ -1183, 10, -3 },
{ 4317, 10, -3 },
{ 4817, 10, -3 },
{ 5183, 10, -3 },
{ 3451, 10, -3 },
{ 1817, 10, -3 },
{ -2683, 10, -3 },
{ 1317, 10, -3 },
{ -1683, 10, -3 },
{ 317, 10, -3 },
{ 1317, 10, -3 },
{ -3683, 10, -3 },
{ -183, 10, -3 },
{ -183, 10, -3 },
{ 317, 10, -3 },
{ -4683, 10, -3 },
{ -3183, 10, -3 },
{ -5183, 10, -3 },
{ -3683, 10, -3 },
{ -4683, 10, -3 },
{ 4127, 10, -3 },
{ 428, 10, -2 },
{ 5127, 10, -3 },
{ 53539, 10, -4 },
{ 5493, 10, -3 },
{ 572, 10, -2 },
{ 4873, 10, -3 },
{ 3141, 10, -3 },
{ 2914, 10, -3 },
{ 3761, 10, -3 },
{ -25753, 10, -4 },
{ -32656, 10, -4 },
{ 1627, 10, -3 },
{ -17907, 10, -4 },
{ -11004, 10, -4 },
{ -1493, 10, -3 },
{ -803, 10, -3 },
{ 7, 10, -3 },
{ -4993, 10, -3 },
{ -2563, 10, -3 },
{ -5803, 10, -3 },
{ -3373, 10, -3 },
{ -4993, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
17,
19,
20,
21,
21,
23,
25,
26,
27,
28
},
aid2 {
17,
20,
19,
23,
24,
25,
26,
24,
27,
28,
29,
29
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 76, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B38006400000000000000000000000000000000003060
00000000000000014000001E06104000000C8AC5D824B20182C0000A880221521070C20010240D
100888990806C8082032A19711842108609600A889871888008E04000080000000800800010000
000100000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(benzenesulfonyl)ethyl]-3-(tert-butylsulfamoyl)-4-chl
oro-benzamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(benzenesulfonyl)ethyl]-3-(tert-butylsulfamoyl)-4-chl
orobenzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(benzenesulfonyl)ethyl]-3-(tert-butylsu
lfamoyl)-4-chlorobenzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(benzenesulfonyl)ethyl]-3-(tert-butylsulfamoyl)-4-chl
orobenzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-(tert-butylsulfamoyl)-4-chloranyl-N-[2-(phenylsulfonyl)e
thyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(2-besylethyl)-3-(tert-butylsulfamoyl)-4-chloro-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H23ClN2O5S2/c1-19(2,3)22-29(26,27)17-13-14(9-1
0-16(17)20)18(23)21-11-12-28(24,25)15-7-5-4-6-8-15/h4-10,13,22H,11-12H2,1-3H3,
(H,21,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NOSKNCZFMPRKKY-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 27, 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 "458.0736919"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H23ClN2O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "459.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)(C)NS(=O)(=O)C1=C(C=CC(=C1)C(=O)NCCS(=O)(=O)C2=CC=CC=
C2)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)(C)NS(=O)(=O)C1=C(C=CC(=C1)C(=O)NCCS(=O)(=O)C2=CC=CC=
C2)Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 126, 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 "458.0736919"
}
},
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
}
}
}