PC-Compounds ::= {
{
id {
id cid 60477180
},
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,
51,
52,
53
},
element {
s,
f,
o,
o,
n,
n,
n,
c,
c,
c,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
19,
19,
21,
22,
22,
23,
23,
24,
25,
26,
26,
27,
28,
28,
28
},
aid2 {
25,
28,
16,
21,
29,
8,
14,
15,
20,
21,
47,
23,
29,
51,
9,
10,
30,
11,
31,
32,
12,
33,
34,
13,
35,
36,
13,
37,
38,
39,
40,
16,
17,
41,
42,
43,
18,
19,
44,
20,
45,
20,
46,
22,
24,
26,
24,
25,
48,
27,
27,
49,
50,
29,
52,
53
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
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,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
conformers {
{
x {
{ 124202, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 141904, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 124202, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 133263, 10, -4 },
{ 133263, 10, -4 },
{ 3732, 10, -3 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 92573, 10, -4 },
{ 106603, 10, -4 },
{ 124131, 10, -4 },
{ 139371, 10, -4 },
{ 135353, 10, -4 }
},
y {
{ 22673, 10, -4 },
{ -22673, 10, -4 },
{ -7673, 10, -4 },
{ 2085, 10, -4 },
{ -12673, 10, -4 },
{ 7327, 10, -4 },
{ 198, 10, -3 },
{ -7673, 10, -4 },
{ 2327, 10, -4 },
{ -12673, 10, -4 },
{ 7327, 10, -4 },
{ -7673, 10, -4 },
{ 2327, 10, -4 },
{ -7673, 10, -4 },
{ -22673, 10, -4 },
{ -12673, 10, -4 },
{ 2327, 10, -4 },
{ -7673, 10, -4 },
{ 7327, 10, -4 },
{ 2327, 10, -4 },
{ 2327, 10, -4 },
{ 7327, 10, -4 },
{ 7327, 10, -4 },
{ 2327, 10, -4 },
{ 17327, 10, -4 },
{ 17327, 10, -4 },
{ 22327, 10, -4 },
{ 17535, 10, -4 },
{ 7119, 10, -4 },
{ -13873, 10, -4 },
{ 125, 10, -3 },
{ 8153, 10, -4 },
{ -17423, 10, -4 },
{ -17423, 10, -4 },
{ 12076, 10, -4 },
{ 12076, 10, -4 },
{ -6597, 10, -4 },
{ -13499, 10, -4 },
{ 8153, 10, -4 },
{ 125, 10, -3 },
{ -22673, 10, -4 },
{ -28873, 10, -4 },
{ -22673, 10, -4 },
{ 5427, 10, -4 },
{ -10773, 10, -4 },
{ 13527, 10, -4 },
{ 13527, 10, -4 },
{ -3873, 10, -4 },
{ 20427, 10, -4 },
{ 28527, 10, -4 },
{ -422, 10, -3 },
{ 16474, 10, -4 },
{ 23372, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
16,
17,
18,
19,
22,
22,
23,
23,
25,
26
},
aid2 {
16,
17,
18,
19,
20,
20,
24,
26,
24,
25,
27,
27
}
}
}
}
}
},
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 { 601, 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 4
},
{
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 '00000371E07B31004000000000000000000000000000000000003C60
C1000000000000B14000001F04100000000C28C5D80CB2C183C00008880225525000820000250A
1008881D0864C8082032E09591842108609400E8C9871C88008E10008040000001002001008000
000200000000000000'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-[4-[cyclohexyl(methyl)amino]-3-fluoro-phenyl]-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-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-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-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-ox
o-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-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-oxo-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-[4-[cyclohexyl(methyl)amino]-3-fluoranyl-phenyl]-3-oxida
nylidene-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-[4-[cyclohexyl(methyl)amino]-3-fluoro-phenyl]-3-keto-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/C22H24FN3O2S/c1-26(16-5-3-2-4-6-16)19-9-8-15(12-1
7(19)23)24-22(28)14-7-10-20-18(11-14)25-21(27)13-29-20/h7-12,16H,2-6,13H2,1H3,
(H,24,28)(H,25,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "AUUCUXILECZTMD-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 { 43, 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 "413.15732635"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H24FN3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "413.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C1CCCCC1)C2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)SCC(=O)N4)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C1CCCCC1)C2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)SCC(=O)N4)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 { 867, 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 "413.15732635"
}
},
count {
heavy-atom 29,
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
}
}
}