PC-Compounds ::= {
{
id {
id cid 60530690
},
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
},
element {
s,
f,
f,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
13,
14,
14,
15,
16,
16,
17,
18,
19,
19,
20,
21,
21,
22,
23,
24,
24,
24
},
aid2 {
22,
24,
15,
17,
13,
25,
9,
12,
13,
20,
25,
37,
9,
10,
26,
27,
28,
29,
11,
30,
31,
12,
14,
15,
16,
17,
32,
18,
19,
21,
18,
33,
20,
34,
22,
23,
35,
23,
36,
25,
38,
39
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
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
},
conformers {
{
x {
{ 90382, 10, -4 },
{ 37817, 10, -4 },
{ 2, 10, 0 },
{ 46641, 10, -4 },
{ 81403, 10, -4 },
{ 55301, 10, -4 },
{ 72461, 10, -4 },
{ 63961, 10, -4 },
{ 63961, 10, -4 },
{ 55301, 10, -4 },
{ 46641, 10, -4 },
{ 46641, 10, -4 },
{ 55301, 10, -4 },
{ 37702, 10, -4 },
{ 37702, 10, -4 },
{ 63961, 10, -4 },
{ 28641, 10, -4 },
{ 28641, 10, -4 },
{ 63961, 10, -4 },
{ 72622, 10, -4 },
{ 72622, 10, -4 },
{ 81282, 10, -4 },
{ 81282, 10, -4 },
{ 90462, 10, -4 },
{ 81442, 10, -4 },
{ 70067, 10, -4 },
{ 66082, 10, -4 },
{ 66082, 10, -4 },
{ 70067, 10, -4 },
{ 59286, 10, -4 },
{ 51316, 10, -4 },
{ 37773, 10, -4 },
{ 23284, 10, -4 },
{ 58592, 10, -4 },
{ 72622, 10, -4 },
{ 86651, 10, -4 },
{ 67056, 10, -4 },
{ 92598, 10, -4 },
{ 96562, 10, -4 }
},
y {
{ -12396, 10, -4 },
{ 7327, 10, -4 },
{ 37914, 10, -4 },
{ 2673, 10, -4 },
{ -3802, 10, -3 },
{ 17673, 10, -4 },
{ -22742, 10, -4 },
{ 32673, 10, -4 },
{ 22673, 10, -4 },
{ 37673, 10, -4 },
{ 32673, 10, -4 },
{ 22673, 10, -4 },
{ 7673, 10, -4 },
{ 3802, 10, -3 },
{ 17326, 10, -4 },
{ 2673, 10, -4 },
{ 32881, 10, -4 },
{ 22465, 10, -4 },
{ -7327, 10, -4 },
{ -12327, 10, -4 },
{ 7673, 10, -4 },
{ -7327, 10, -4 },
{ 2673, 10, -4 },
{ -22811, 10, -4 },
{ -2802, 10, -3 },
{ 31596, 10, -4 },
{ 38499, 10, -4 },
{ 16847, 10, -4 },
{ 2375, 10, -3 },
{ 42422, 10, -4 },
{ 42422, 10, -4 },
{ 44219, 10, -4 },
{ 19344, 10, -4 },
{ -10427, 10, -4 },
{ 13873, 10, -4 },
{ 5773, 10, -4 },
{ -2578, 10, -3 },
{ -28632, 10, -4 },
{ -21704, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
12,
14,
15,
16,
16,
17,
19,
20,
21,
22
},
aid2 {
12,
14,
15,
17,
18,
19,
21,
18,
20,
22,
23,
23
}
}
}
}
}
},
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 { 549, 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 1
},
{
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 1
},
{
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 '00000371C07B31804000000000000000000000000000000000003C78
81000000000000B14000001F04100000000C08C5D80CB0C183C00008880225525000820000250A
1008881D0864C8082032E09591842108609600E8C9871C88808E10000040000201002000008000
040200000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-(6,8-difluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-4H-1,
4-benzothiazin-3-one"
},
{
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 "6-[(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)-oxomethyl]-
4H-1,4-benzothiazin-3-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-(6,8-difluoro-3,4-dihydro-2H-quinoline-1-carbonyl
)-4H-1,4-benzothiazin-3-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-(6,8-difluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-4H-1,
4-benzothiazin-3-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-[[6,8-bis(fluoranyl)-3,4-dihydro-2H-quinolin-1-yl]carbon
yl]-4H-1,4-benzothiazin-3-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-(6,8-difluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-4H-1,
4-benzothiazin-3-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C18H14F2N2O2S/c19-12-6-10-2-1-5-22(17(10)13(20)8-
12)18(24)11-3-4-15-14(7-11)21-16(23)9-25-15/h3-4,6-8H,1-2,5,9H2,(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 "YLCIVLPODUIPMP-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 { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "360.07440519"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H14F2N2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "360.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CC2=C(C(=CC(=C2)F)F)N(C1)C(=O)C3=CC4=C(C=C3)SCC(=O)N4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CC2=C(C(=CC(=C2)F)F)N(C1)C(=O)C3=CC4=C(C=C3)SCC(=O)N4"
},
{
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 { 747, 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 "360.07440519"
}
},
count {
heavy-atom 25,
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
}
}
}