PC-Compounds ::= {
{
id {
id cid 56639538
},
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
},
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,
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,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
22,
22,
22,
23,
25,
25,
26,
26,
27,
28
},
aid2 {
20,
23,
27,
15,
24,
8,
11,
13,
12,
15,
40,
19,
24,
47,
9,
12,
29,
10,
30,
31,
11,
32,
33,
34,
35,
36,
37,
14,
38,
39,
41,
42,
43,
16,
17,
18,
19,
44,
21,
45,
20,
21,
46,
23,
24,
25,
26,
27,
48,
28,
49,
28,
50
},
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,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 12,
bottom 9,
below 29,
parity counterclockwise,
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,
46,
47,
48,
49,
50
},
conformers {
{
x {
{ 9734, 10, -3 },
{ 135714, 10, -4 },
{ 56778, 10, -4 },
{ 106679, 10, -4 },
{ 35863, 10, -4 },
{ 51608, 10, -4 },
{ 9234, 10, -3 },
{ 34708, 10, -4 },
{ 24904, 10, -4 },
{ 2, 10, 0 },
{ 26773, 10, -4 },
{ 42064, 10, -4 },
{ 44578, 10, -4 },
{ 44689, 10, -4 },
{ 58965, 10, -4 },
{ 6851, 10, -3 },
{ 762, 10, -2 },
{ 70827, 10, -4 },
{ 86105, 10, -4 },
{ 8833, 10, -3 },
{ 80804, 10, -4 },
{ 108574, 10, -4 },
{ 106349, 10, -4 },
{ 10234, 10, -3 },
{ 11848, 10, -3 },
{ 113875, 10, -4 },
{ 12617, 10, -3 },
{ 123852, 10, -4 },
{ 4052, 10, -3 },
{ 26754, 10, -4 },
{ 19212, 10, -4 },
{ 14944, 10, -4 },
{ 15903, 10, -4 },
{ 21798, 10, -4 },
{ 29933, 10, -4 },
{ 44914, 10, -4 },
{ 37136, 10, -4 },
{ 50696, 10, -4 },
{ 46634, 10, -4 },
{ 52965, 10, -4 },
{ 3849, 10, -3 },
{ 44758, 10, -4 },
{ 50889, 10, -4 },
{ 7489, 10, -3 },
{ 66299, 10, -4 },
{ 82254, 10, -4 },
{ 8965, 10, -3 },
{ 119789, 10, -4 },
{ 112425, 10, -4 },
{ 12838, 10, -3 }
},
y {
{ -4394, 10, -4 },
{ 8876, 10, -4 },
{ 18634, 10, -4 },
{ 26522, 10, -4 },
{ -11619, 10, -4 },
{ 2103, 10, -4 },
{ 17512, 10, -4 },
{ -1686, 10, -4 },
{ 284, 10, -4 },
{ -8431, 10, -4 },
{ -15788, 10, -4 },
{ 5087, 10, -4 },
{ -16523, 10, -4 },
{ -26522, 10, -4 },
{ 8876, 10, -4 },
{ 5892, 10, -4 },
{ 12918, 10, -4 },
{ -4263, 10, -4 },
{ 9694, 10, -4 },
{ -55, 10, -4 },
{ -7257, 10, -4 },
{ 9694, 10, -4 },
{ -55, 10, -4 },
{ 17512, 10, -4 },
{ 12917, 10, -4 },
{ -7257, 10, -4 },
{ 5891, 10, -4 },
{ -4264, 10, -4 },
{ -3844, 10, -4 },
{ 6202, 10, -4 },
{ 2743, 10, -4 },
{ -4842, 10, -4 },
{ -13084, 10, -4 },
{ -19487, 10, -4 },
{ -21122, 10, -4 },
{ 10594, 10, -4 },
{ 885, 10, -3 },
{ -17531, 10, -4 },
{ -10673, 10, -4 },
{ -3947, 10, -4 },
{ -26591, 10, -4 },
{ -32722, 10, -4 },
{ -26453, 10, -4 },
{ 18978, 10, -4 },
{ -8498, 10, -4 },
{ -13285, 10, -4 },
{ 23098, 10, -4 },
{ 18977, 10, -4 },
{ -13285, 10, -4 },
{ -8498, 10, -4 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
16,
16,
17,
18,
19,
20,
22,
22,
23,
25,
26,
27
},
aid2 {
12,
17,
18,
19,
21,
20,
21,
23,
25,
26,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 592, 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 5
},
{
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 4
},
{
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 '00000371E07B31004000000000000000000000000001600000003060
00000580000000014000001F04100000000C28C1D80C32C183C00008880225525000820000250A
1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000
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 "N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-8-fluoro-6-oxo-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 "N-[[(2R)-1-ethyl-2-pyrrolidinyl]methyl]-8-fluoro-6-oxo-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 "N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-8-fl
uoro-6-oxo-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 "N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-8-fluoro-6-oxo-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 "N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-8-fluoranyl-6-oxid
anylidene-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 "N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-8-fluoro-6-keto-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/C21H22FN3O2S/c1-2-25-9-3-4-15(25)12-23-20(26)13-5
-7-19-17(10-13)24-21(27)16-11-14(22)6-8-18(16)28-19/h5-8,10-11,15H,2-4,9,12H2,
1H3,(H,23,26)(H,24,27)/t15-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RKQCYYIEFIWZQE-OAHLLOKOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 32, 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 "399.14167629"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H22FN3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "399.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=C(C=C(C=C4)F)C(=O)N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1CCC[C@@H]1CNC(=O)C2=CC3=C(C=C2)SC4=C(C=C(C=C4)F)C(=O)N3"
},
{
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 { 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 "399.14167629"
}
},
count {
heavy-atom 28,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}