PC-Compounds ::= {
{
id {
id cid 71055351
},
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
},
element {
s,
f,
f,
f,
o,
o,
n,
n,
c,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29
},
aid2 {
12,
13,
30,
30,
30,
21,
31,
9,
10,
32,
21,
22,
42,
11,
16,
12,
14,
13,
19,
17,
20,
15,
33,
18,
21,
24,
25,
18,
34,
35,
26,
36,
27,
39,
23,
37,
38,
30,
40,
41,
28,
43,
29,
44,
27,
45,
46,
31,
47,
31,
48
},
order {
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
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,
40,
41,
42,
43,
44,
45,
46,
47,
48
},
conformers {
{
x {
{ 10172, 10, -3 },
{ 2, 10, 0 },
{ 2656, 10, -3 },
{ 32529, 10, -4 },
{ 61159, 10, -4 },
{ 124076, 10, -4 },
{ 96721, 10, -4 },
{ 5599, 10, -3 },
{ 106721, 10, -4 },
{ 90486, 10, -4 },
{ 112955, 10, -4 },
{ 92711, 10, -4 },
{ 11073, 10, -3 },
{ 80581, 10, -4 },
{ 72891, 10, -4 },
{ 11106, 10, -3 },
{ 85185, 10, -4 },
{ 75208, 10, -4 },
{ 122861, 10, -4 },
{ 118256, 10, -4 },
{ 63346, 10, -4 },
{ 46445, 10, -4 },
{ 39088, 10, -4 },
{ 105426, 10, -4 },
{ 121032, 10, -4 },
{ 130551, 10, -4 },
{ 128233, 10, -4 },
{ 109765, 10, -4 },
{ 125371, 10, -4 },
{ 29544, 10, -4 },
{ 119737, 10, -4 },
{ 94031, 10, -4 },
{ 79271, 10, -4 },
{ 86635, 10, -4 },
{ 7068, 10, -3 },
{ 12417, 10, -3 },
{ 49295, 10, -4 },
{ 41518, 10, -4 },
{ 116806, 10, -4 },
{ 36239, 10, -4 },
{ 44016, 10, -4 },
{ 57346, 10, -4 },
{ 99244, 10, -4 },
{ 124524, 10, -4 },
{ 136468, 10, -4 },
{ 132761, 10, -4 },
{ 106273, 10, -4 },
{ 131553, 10, -4 }
},
y {
{ -27047, 10, -4 },
{ -1837, 10, -3 },
{ -30898, 10, -4 },
{ -1181, 10, -3 },
{ -4018, 10, -4 },
{ 30898, 10, -4 },
{ -514, 10, -3 },
{ -2055, 10, -3 },
{ -514, 10, -3 },
{ -12958, 10, -4 },
{ -12959, 10, -4 },
{ -22708, 10, -4 },
{ -22708, 10, -4 },
{ -9735, 10, -4 },
{ -16761, 10, -4 },
{ 3869, 10, -4 },
{ -29909, 10, -4 },
{ -26916, 10, -4 },
{ -9735, 10, -4 },
{ -2991, 10, -3 },
{ -13776, 10, -4 },
{ -17565, 10, -4 },
{ -24339, 10, -4 },
{ 12132, 10, -4 },
{ 4617, 10, -4 },
{ -16761, 10, -4 },
{ -26916, 10, -4 },
{ 21142, 10, -4 },
{ 13626, 10, -4 },
{ -21354, 10, -4 },
{ 21889, 10, -4 },
{ 446, 10, -4 },
{ -3675, 10, -4 },
{ -35938, 10, -4 },
{ -3115, 10, -3 },
{ -3675, 10, -4 },
{ -12059, 10, -4 },
{ -13803, 10, -4 },
{ -35938, 10, -4 },
{ -29845, 10, -4 },
{ -28101, 10, -4 },
{ -26599, 10, -4 },
{ 11669, 10, -4 },
{ -506, 10, -4 },
{ -14911, 10, -4 },
{ -31151, 10, -4 },
{ 26264, 10, -4 },
{ 1409, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
11,
12,
13,
14,
15,
17,
19,
20,
26
},
aid2 {
12,
14,
13,
19,
17,
20,
15,
18,
18,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 787, 10, 0 }
},
{
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 7
},
{
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 3
},
{
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 '00000371E07B31804000000000000000000000000000000000003060
80000580000000014000001F04100000000C0CC1D81430C182C000088802A5525000820000250A
1008889D0864C8082032E09591842108609600E8C9871C88008E10000040000401002000008000
080200000000000000'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 "6-(4-oxocyclohexa-2,5-dien-1-ylidene)-N-(3,3,3-trifluoropr
opyl)-5H-benzo[b][1,4]benzothiazepine-3-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 "6-(4-oxo-1-cyclohexa-2,5-dienylidene)-N-(3,3,3-trifluoropr
opyl)-5H-benzo[b][1,4]benzothiazepine-3-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 "6-(4-oxocyclohexa-2,5-dien-1-ylidene)-N-(3,3,3-trif
luoropropyl)-5H-benzo[b][1,4]benzothiazepine-3-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 "6-(4-oxocyclohexa-2,5-dien-1-ylidene)-N-(3,3,3-trifluoropr
opyl)-5H-benzo[b][1,4]benzothiazepine-3-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 "6-(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)-N-[3,3,3-t
ris(fluoranyl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-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 "6-(4-ketocyclohexa-2,5-dien-1-ylidene)-N-(3,3,3-trifluorop
ropyl)-5H-benzo[b][1,4]benzothiazepine-3-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/C23H17F3N2O2S/c24-23(25,26)11-12-27-22(30)15-7-10
-20-18(13-15)28-21(14-5-8-16(29)9-6-14)17-3-1-2-4-19(17)31-20/h1-10,13,28H,11-
12H2,(H,27,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QJEMICCMFOZMEG-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 { 49, 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 "442.09628345"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H17F3N2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "442.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=C3C=CC(=O)C=C3)NC4=C(S2)C=CC(=C4)C(=O)NCC
C(F)(F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=C3C=CC(=O)C=C3)NC4=C(S2)C=CC(=C4)C(=O)NCC
C(F)(F)F"
},
{
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 { 835, 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 "442.09628345"
}
},
count {
heavy-atom 31,
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
}
}
}