PC-Compounds ::= {
{
id {
id cid 56642827
},
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
},
element {
cl,
s,
s,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
6,
6,
6,
7,
7,
7,
8,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27
},
aid2 {
47,
4,
5,
8,
21,
21,
27,
9,
11,
28,
10,
17,
18,
11,
12,
13,
14,
15,
16,
14,
29,
15,
30,
31,
32,
19,
20,
33,
34,
35,
36,
37,
38,
22,
39,
23,
40,
24,
25,
41,
25,
42,
26,
43,
44,
27,
45,
46
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 8,
ltop -1,
lbottom 2,
right 11,
rtop 16,
rbottom 6,
parity opposite,
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
},
conformers {
{
x {
{ 7404, 10, -3 },
{ 1403, 10, -3 },
{ 28975, 10, -4 },
{ 5369, 10, -4 },
{ 903, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 1903, 10, -3 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 14962, 10, -4 },
{ 48671, 10, -4 },
{ 22394, 10, -4 },
{ 31054, 10, -4 },
{ 866, 10, -3 },
{ 0, 10, 0 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 28059, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 1959, 10, -3 },
{ 28059, 10, -4 },
{ 2579, 10, -3 },
{ 4001, 10, -3 },
{ 25981, 10, -4 },
{ 5404, 10, -3 },
{ 4001, 10, -3 },
{ 8898, 10, -4 },
{ 5404, 10, -3 },
{ 21746, 10, -4 },
{ 36718, 10, -4 },
{ 8404, 10, -3 }
},
y {
{ 48011, 10, -4 },
{ 70369, 10, -4 },
{ 80075, 10, -4 },
{ 75369, 10, -4 },
{ 61709, 10, -4 },
{ 50369, 10, -4 },
{ 10369, 10, -4 },
{ 65369, 10, -4 },
{ 40369, 10, -4 },
{ 20369, 10, -4 },
{ 55369, 10, -4 },
{ 35369, 10, -4 },
{ 35369, 10, -4 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 50369, 10, -4 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 55369, 10, -4 },
{ 40369, 10, -4 },
{ 7903, 10, -3 },
{ 50369, 10, -4 },
{ 35369, 10, -4 },
{ 88165, 10, -4 },
{ 40369, 10, -4 },
{ 94856, 10, -4 },
{ 89856, 10, -4 },
{ 53469, 10, -4 },
{ 38469, 10, -4 },
{ 38469, 10, -4 },
{ 22269, 10, -4 },
{ 22269, 10, -4 },
{ 10739, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 10739, 10, -4 },
{ 61569, 10, -4 },
{ 37269, 10, -4 },
{ 53469, 10, -4 },
{ 29169, 10, -4 },
{ 89454, 10, -4 },
{ 37269, 10, -4 },
{ 101022, 10, -4 },
{ 92378, 10, -4 },
{ 48011, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
9,
9,
10,
10,
12,
13,
16,
16,
19,
20,
21,
22,
23,
24,
26
},
aid2 {
21,
27,
12,
13,
14,
15,
14,
15,
19,
20,
22,
23,
24,
25,
25,
26,
27
}
}
}
}
}
},
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 { 572, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 '00000371E07B30006400000000000000000000000001200000003060
0000000000000001D000001C04104000000C08855804B3C183C0000AA40226626070C30190210A
104988182864980820A2E09991842008609000E8C8071080000E00008000000000000001000000
000000000000000000'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 "N-[4-(dimethylamino)phenyl]-N
'-(2-thienylsulfonyl)benzamidine;hydrochloride"
},
{
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 "N-[4-(dimethylamino)phenyl]-N
'-thiophen-2-ylsulfonylbenzenecarboximidamide;hydrochloride"
},
{
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 "N-[4-(dimethylamino)phenyl]-N'-thiophen
-2-ylsulfonylbenzenecarboximidamide;hydrochloride"
},
{
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 "N-[4-(dimethylamino)phenyl]-N
'-thiophen-2-ylsulfonylbenzenecarboximidamide;hydrochloride"
},
{
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 "N-[4-(dimethylamino)phenyl]-N
'-thiophen-2-ylsulfonyl-benzenecarboximidamide;hydrochloride"
},
{
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 "N-[4-(dimethylamino)phenyl]-N
'-(2-thienylsulfonyl)benzamidine;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H19N3O2S2.ClH/c1-22(2)17-12-10-16(11-13-17)20-
19(15-7-4-3-5-8-15)21-26(23,24)18-9-6-14-25-18;/h3-14H,1-2H3,(H,20,21);1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FSZDCOBTSAIRBU-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "421.0685469"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H20ClN3O2S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "422.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C1=CC=C(C=C1)NC(=NS(=O)(=O)C2=CC=CS2)C3=CC=CC=C3.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C1=CC=C(C=C1)N/C(=N\S(=O)(=O)C2=CC=CS2)/C3=CC=CC=C3.Cl"
},
{
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 { 984, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "421.0685469"
}
},
count {
heavy-atom 27,
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 2,
tautomers -1
}
}
}