PC-Compounds ::= {
{
id {
id cid 60343929
},
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
},
element {
s,
s,
f,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
19,
20,
21,
22,
23,
23,
24,
26,
26,
26
},
aid2 {
11,
12,
18,
19,
21,
14,
25,
8,
14,
32,
17,
25,
39,
9,
10,
27,
11,
28,
29,
12,
13,
30,
31,
16,
21,
33,
15,
20,
23,
22,
34,
18,
20,
24,
25,
26,
35,
36,
22,
37,
24,
38,
40,
41,
42,
43
},
order {
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 6,
top 9,
bottom 10,
below 27,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 25,
bottom 26,
below 35,
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
},
conformers {
{
x {
{ 29278, 10, -4 },
{ 99182, 10, -4 },
{ 29001, 10, -4 },
{ 63919, 10, -4 },
{ 116502, 10, -4 },
{ 55201, 10, -4 },
{ 99182, 10, -4 },
{ 4656, 10, -3 },
{ 46599, 10, -4 },
{ 37881, 10, -4 },
{ 37958, 10, -4 },
{ 2924, 10, -3 },
{ 38001, 10, -4 },
{ 63881, 10, -4 },
{ 72522, 10, -4 },
{ 2012, 10, -3 },
{ 90522, 10, -4 },
{ 90522, 10, -4 },
{ 107842, 10, -4 },
{ 81582, 10, -4 },
{ 29001, 10, -4 },
{ 2, 10, 0 },
{ 72522, 10, -4 },
{ 81582, 10, -4 },
{ 107842, 10, -4 },
{ 116502, 10, -4 },
{ 46536, 10, -4 },
{ 48742, 10, -4 },
{ 527, 10, -2 },
{ 33991, 10, -4 },
{ 41962, 10, -4 },
{ 55177, 10, -4 },
{ 43394, 10, -4 },
{ 148, 10, -2 },
{ 107842, 10, -4 },
{ 81654, 10, -4 },
{ 14607, 10, -4 },
{ 67164, 10, -4 },
{ 99182, 10, -4 },
{ 81654, 10, -4 },
{ 119602, 10, -4 },
{ 121872, 10, -4 },
{ 113402, 10, -4 }
},
y {
{ -17863, 10, -4 },
{ 12512, 10, -4 },
{ 22829, 10, -4 },
{ -17729, 10, -4 },
{ -7488, 10, -4 },
{ -2763, 10, -4 },
{ -7488, 10, -4 },
{ -7796, 10, -4 },
{ -17796, 10, -4 },
{ -2829, 10, -4 },
{ -22829, 10, -4 },
{ -7863, 10, -4 },
{ 7586, 10, -4 },
{ -7729, 10, -4 },
{ -2696, 10, -4 },
{ -2829, 10, -4 },
{ -2488, 10, -4 },
{ 7512, 10, -4 },
{ 7512, 10, -4 },
{ -7834, 10, -4 },
{ 12829, 10, -4 },
{ 7586, 10, -4 },
{ 7721, 10, -4 },
{ 12859, 10, -4 },
{ -2488, 10, -4 },
{ 12512, 10, -4 },
{ -1596, 10, -4 },
{ -23614, 10, -4 },
{ -16696, 10, -4 },
{ -27594, 10, -4 },
{ -27563, 10, -4 },
{ 3437, 10, -4 },
{ 10645, 10, -4 },
{ -6012, 10, -4 },
{ 13712, 10, -4 },
{ -14034, 10, -4 },
{ 10645, 10, -4 },
{ 10841, 10, -4 },
{ -13688, 10, -4 },
{ 19059, 10, -4 },
{ 7143, 10, -4 },
{ 15612, 10, -4 },
{ 17882, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic
},
aid1 {
8,
10,
10,
12,
13,
15,
15,
16,
17,
17,
18,
19,
21,
23
},
aid2 {
6,
12,
13,
16,
21,
20,
23,
22,
18,
20,
24,
26,
22,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 564, 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 5
},
{
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 2
},
{
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 '00000371E07B31006000000000000000000000000000000000003C68
81000000000000B14000001F04100000000C28C5D80CB2C182C00008880225525000820000250A
1008889D0864C8082032E09591842108609600E8C9871C88808E10000040000401002000008000
080200000000000000'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-(6-fluorothiochroman-4-yl)-2-methyl-3-oxo-4H-1,4-benzoth
iazine-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-(6-fluoro-3,4-dihydro-2H-1-benzothiopyran-4-yl)-2-methyl
-3-oxo-4H-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-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)
-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-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3-ox
o-4H-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-(6-fluoranyl-3,4-dihydro-2H-thiochromen-4-yl)-2-methyl-3
-oxidanylidene-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-(6-fluorothiochroman-4-yl)-3-keto-2-methyl-4H-1,4-benzot
hiazine-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/C19H17FN2O2S2/c1-10-18(23)22-15-8-11(2-4-17(15)26
-10)19(24)21-14-6-7-25-16-5-3-12(20)9-13(14)16/h2-5,8-10,14H,6-7H2,1H3,(H,21,2
4)(H,22,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ALWVWRICINTCLF-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 { 34, 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 "388.07154830"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H17FN2O2S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "388.5"
},
{
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)NC3CCSC4=C3C=C(C=C4)F"
},
{
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)NC3CCSC4=C3C=C(C=C4)F"
},
{
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 { 109, 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 "388.07154830"
}
},
count {
heavy-atom 26,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}