PC-Compounds ::= {
{
id {
id cid 56809468
},
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
},
element {
s,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
12,
13,
16,
16,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
24,
24,
25,
25,
26
},
aid2 {
9,
11,
14,
15,
23,
12,
14,
16,
8,
15,
31,
23,
44,
45,
11,
13,
15,
20,
27,
13,
14,
17,
18,
19,
28,
29,
30,
21,
22,
18,
32,
33,
23,
34,
35,
36,
37,
38,
24,
39,
25,
40,
26,
41,
26,
42,
43
},
order {
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 15,
bottom 20,
below 27,
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
},
conformers {
{
x {
{ 89942, 10, -4 },
{ 54679, 10, -4 },
{ 107263, 10, -4 },
{ 45846, 10, -4 },
{ 45961, 10, -4 },
{ 89942, 10, -4 },
{ 28525, 10, -4 },
{ 81282, 10, -4 },
{ 98602, 10, -4 },
{ 63282, 10, -4 },
{ 81282, 10, -4 },
{ 45923, 10, -4 },
{ 72342, 10, -4 },
{ 54641, 10, -4 },
{ 98602, 10, -4 },
{ 3732, 10, -3 },
{ 63282, 10, -4 },
{ 72342, 10, -4 },
{ 37243, 10, -4 },
{ 107263, 10, -4 },
{ 37359, 10, -4 },
{ 28641, 10, -4 },
{ 37205, 10, -4 },
{ 28718, 10, -4 },
{ 2, 10, 0 },
{ 20038, 10, -4 },
{ 98602, 10, -4 },
{ 52033, 10, -4 },
{ 48021, 10, -4 },
{ 72414, 10, -4 },
{ 89942, 10, -4 },
{ 57924, 10, -4 },
{ 72414, 10, -4 },
{ 31133, 10, -4 },
{ 35145, 10, -4 },
{ 110363, 10, -4 },
{ 112632, 10, -4 },
{ 104163, 10, -4 },
{ 4274, 10, -3 },
{ 28617, 10, -4 },
{ 28742, 10, -4 },
{ 14619, 10, -4 },
{ 14681, 10, -4 },
{ 28501, 10, -4 },
{ 23168, 10, -4 }
},
y {
{ 7242, 10, -4 },
{ -23, 10, -1 },
{ -12758, 10, -4 },
{ 21967, 10, -4 },
{ -8033, 10, -4 },
{ -12758, 10, -4 },
{ 219, 10, -2 },
{ -7758, 10, -4 },
{ 2242, 10, -4 },
{ -7966, 10, -4 },
{ 2242, 10, -4 },
{ 1967, 10, -4 },
{ -13105, 10, -4 },
{ -13, 10, -1 },
{ -7758, 10, -4 },
{ -13066, 10, -4 },
{ 245, 10, -3 },
{ 7588, 10, -4 },
{ 6933, 10, -4 },
{ 7242, 10, -4 },
{ -23066, 10, -4 },
{ -81, 10, -2 },
{ 16933, 10, -4 },
{ -281, 10, -2 },
{ -13133, 10, -4 },
{ -23133, 10, -4 },
{ 8442, 10, -4 },
{ 914, 10, -4 },
{ 7801, 10, -4 },
{ -19304, 10, -4 },
{ -18958, 10, -4 },
{ 5571, 10, -4 },
{ 13788, 10, -4 },
{ 7986, 10, -4 },
{ 1099, 10, -4 },
{ 1872, 10, -4 },
{ 10342, 10, -4 },
{ 12611, 10, -4 },
{ -26146, 10, -4 },
{ -19, 10, -2 },
{ -343, 10, -2 },
{ -10054, 10, -4 },
{ -26254, 10, -4 },
{ 281, 10, -2 },
{ 18779, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
10,
10,
11,
16,
16,
17,
21,
22,
24,
25
},
aid2 {
11,
13,
20,
13,
17,
18,
21,
22,
18,
24,
25,
26,
26
}
}
}
}
}
},
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 { 55, 10, 1 }
},
{
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 4
},
{
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 5
},
{
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 '00000371E07B30004000000000000000000000000000000000003C60
80000000000000B14000001E04100000000C08C5D804B2C183C00008880225525000820000250A
1008881D0864C808203AE0D591842108609600E8C9871C88008E10000040000001002000008000
000200000000000000'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-(3-amino-3-oxo-propyl)-2-methyl-3-oxo-N-phenyl-4H-1,4-be
nzothiazine-6-carboxamide"
},
{
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-(3-amino-3-oxopropyl)-2-methyl-3-oxo-N-phenyl-4H-1,4-ben
zothiazine-6-carboxamide"
},
{
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-(3-amino-3-oxopropyl)-2-methyl-3-oxo-N-phe
nyl-4H-1,4-benzothiazine-6-carboxamide"
},
{
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-(3-amino-3-oxopropyl)-2-methyl-3-oxo-N-phenyl-4H-1,4-ben
zothiazine-6-carboxamide"
},
{
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-(3-azanyl-3-oxidanylidene-propyl)-2-methyl-3-oxidanylide
ne-N-phenyl-4H-1,4-benzothiazine-6-carboxamide"
},
{
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-(3-amino-3-keto-propyl)-3-keto-2-methyl-N-phenyl-4H-1,4-
benzothiazine-6-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H19N3O3S/c1-12-18(24)21-15-11-13(7-8-16(15)26-
12)19(25)22(10-9-17(20)23)14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H2,20,23)(H,
21,24)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SCGNIXAXUGHFBO-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 { 17, 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 "369.11471265"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H19N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "369.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(=O)NC2=C(S1)C=CC(=C2)C(=O)N(CCC(=O)N)C3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(=O)NC2=C(S1)C=CC(=C2)C(=O)N(CCC(=O)N)C3=CC=CC=C3"
},
{
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 { 118, 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 "369.11471265"
}
},
count {
heavy-atom 26,
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
}
}
}