PC-Compounds ::= {
{
id {
id cid 25162509
},
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 {
s,
s,
o,
o,
o,
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,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
6,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
16,
17,
18,
20,
20,
21,
22,
22,
23,
25,
25,
25,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
4,
5,
9,
13,
11,
14,
21,
29,
19,
24,
12,
19,
33,
27,
28,
15,
24,
37,
19,
25,
30,
14,
18,
17,
22,
20,
17,
21,
18,
23,
24,
31,
32,
23,
34,
26,
26,
35,
36,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 2,
top 19,
bottom 25,
below 30,
parity any,
type tetrahedral
}
},
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 {
{ 3, 10, 0 },
{ 91185, 10, -4 },
{ 29846, 10, -4 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 108506, 10, -4 },
{ 55923, 10, -4 },
{ 91185, 10, -4 },
{ 30038, 10, -4 },
{ 47205, 10, -4 },
{ 99846, 10, -4 },
{ 82525, 10, -4 },
{ 29961, 10, -4 },
{ 82525, 10, -4 },
{ 38564, 10, -4 },
{ 64525, 10, -4 },
{ 38602, 10, -4 },
{ 73586, 10, -4 },
{ 99846, 10, -4 },
{ 73586, 10, -4 },
{ 29884, 10, -4 },
{ 21282, 10, -4 },
{ 64525, 10, -4 },
{ 55884, 10, -4 },
{ 108506, 10, -4 },
{ 21243, 10, -4 },
{ 21398, 10, -4 },
{ 38718, 10, -4 },
{ 21166, 10, -4 },
{ 99846, 10, -4 },
{ 43984, 10, -4 },
{ 73657, 10, -4 },
{ 91185, 10, -4 },
{ 73657, 10, -4 },
{ 15925, 10, -4 },
{ 59168, 10, -4 },
{ 47181, 10, -4 },
{ 111606, 10, -4 },
{ 113875, 10, -4 },
{ 105406, 10, -4 },
{ 15862, 10, -4 },
{ 18277, 10, -4 },
{ 1604, 10, -3 },
{ 24518, 10, -4 },
{ 35639, 10, -4 },
{ 44099, 10, -4 },
{ 41797, 10, -4 },
{ 24246, 10, -4 },
{ 15785, 10, -4 },
{ 18087, 10, -4 }
},
y {
{ -15327, 10, -4 },
{ 30014, 10, -4 },
{ 24672, 10, -4 },
{ -15366, 10, -4 },
{ -15289, 10, -4 },
{ 10014, 10, -4 },
{ -227, 10, -4 },
{ 10014, 10, -4 },
{ -25327, 10, -4 },
{ 14739, 10, -4 },
{ 25014, 10, -4 },
{ 15014, 10, -4 },
{ -5327, 10, -4 },
{ 25014, 10, -4 },
{ 9706, 10, -4 },
{ 14806, 10, -4 },
{ -294, 10, -4 },
{ 9667, 10, -4 },
{ 15014, 10, -4 },
{ 30361, 10, -4 },
{ 14672, 10, -4 },
{ -361, 10, -4 },
{ 25222, 10, -4 },
{ 9773, 10, -4 },
{ 30014, 10, -4 },
{ 9639, 10, -4 },
{ -30361, 10, -4 },
{ -30294, 10, -4 },
{ 29639, 10, -4 },
{ 31214, 10, -4 },
{ -3373, 10, -4 },
{ 3468, 10, -4 },
{ 3814, 10, -4 },
{ 3656, 10, -3 },
{ -3482, 10, -4 },
{ 28343, 10, -4 },
{ 20939, 10, -4 },
{ 24645, 10, -4 },
{ 33114, 10, -4 },
{ 35383, 10, -4 },
{ 12718, 10, -4 },
{ -25003, 10, -4 },
{ -33481, 10, -4 },
{ -35718, 10, -4 },
{ -35675, 10, -4 },
{ -33373, 10, -4 },
{ -24913, 10, -4 },
{ 3502, 10, -3 },
{ 32718, 10, -4 },
{ 24258, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
20,
21,
22
},
aid2 {
25,
14,
18,
17,
22,
20,
17,
21,
18,
23,
23,
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 724, 10, 0 }
},
{
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 7
},
{
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 5
},
{
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 '00000371E07B38006000000000000000000000000000000000003C60
80000000000000B14000001E04104000000C0C85D806B2C782C0040A880225525070C20810252A
1008881D0F6CC80E2632E4B59B85312C64D411F8E9879CC8008E10800040200011002100008040
002200000000000000'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-[5-(dimethylsulfamoyl)-2-methoxy-phenyl]-2-methyl-3-oxo-
4H-1,4-benzothiazine-6-carboxamide"
},
{
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-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-methyl-3-oxo-4
H-1,4-benzothiazine-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-methyl-
3-oxo-4H-1,4-benzothiazine-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-methyl-3-oxo-4
H-1,4-benzothiazine-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[5-(dimethylsulfamoyl)-2-methoxy-phenyl]-2-methyl-3-oxid
anylidene-4H-1,4-benzothiazine-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[5-(dimethylsulfamoyl)-2-methoxy-phenyl]-3-keto-2-methyl
-4H-1,4-benzothiazine-6-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H21N3O5S2/c1-11-18(23)21-15-9-12(5-8-17(15)28-
11)19(24)20-14-10-13(6-7-16(14)27-4)29(25,26)22(2)3/h5-11H,1-4H3,(H,20,24)(H,2
1,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "RMYCWEMAERZQCK-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 { 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 "435.09226313"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H21N3O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "435.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1C(=O)NC2=C(S1)C=CC(=C2)C(=O)NC3=C(C=CC(=C3)S(=O)(=O)N(C
)C)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1C(=O)NC2=C(S1)C=CC(=C2)C(=O)NC3=C(C=CC(=C3)S(=O)(=O)N(C
)C)OC"
},
{
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 { 139, 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 "435.09226313"
}
},
count {
heavy-atom 29,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}