PC-Compounds ::= {
{
id {
id cid 57383401
},
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
},
element {
s,
o,
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,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
3,
17,
19,
14,
23,
8,
9,
12,
13,
14,
41,
15,
23,
24,
10,
29,
30,
11,
31,
32,
11,
33,
34,
35,
36,
13,
37,
38,
39,
40,
16,
17,
18,
18,
21,
22,
42,
20,
25,
23,
26,
22,
43,
44,
45,
46,
47,
27,
48,
28,
49,
28,
50,
51
},
order {
double,
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,
double,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 3,
top 19,
bottom 17,
below -1,
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,
51
},
conformers {
{
x {
{ 108356, 10, -4 },
{ 67794, 10, -4 },
{ 108355, 10, -4 },
{ 117695, 10, -4 },
{ 36179, 10, -4 },
{ 62625, 10, -4 },
{ 103356, 10, -4 },
{ 32984, 10, -4 },
{ 28155, 10, -4 },
{ 22984, 10, -4 },
{ 2, 10, 0 },
{ 45724, 10, -4 },
{ 5308, 10, -3 },
{ 69981, 10, -4 },
{ 97121, 10, -4 },
{ 79526, 10, -4 },
{ 99346, 10, -4 },
{ 87216, 10, -4 },
{ 117365, 10, -4 },
{ 119591, 10, -4 },
{ 81843, 10, -4 },
{ 9182, 10, -3 },
{ 113356, 10, -4 },
{ 99017, 10, -4 },
{ 124891, 10, -4 },
{ 129496, 10, -4 },
{ 134868, 10, -4 },
{ 137186, 10, -4 },
{ 39034, 10, -4 },
{ 32267, 10, -4 },
{ 24058, 10, -4 },
{ 32354, 10, -4 },
{ 23564, 10, -4 },
{ 16906, 10, -4 },
{ 14308, 10, -4 },
{ 1696, 10, -3 },
{ 42874, 10, -4 },
{ 50651, 10, -4 },
{ 5593, 10, -3 },
{ 48153, 10, -4 },
{ 63981, 10, -4 },
{ 85906, 10, -4 },
{ 77315, 10, -4 },
{ 9327, 10, -3 },
{ 104603, 10, -4 },
{ 96327, 10, -4 },
{ 93431, 10, -4 },
{ 123441, 10, -4 },
{ 130805, 10, -4 },
{ 139396, 10, -4 },
{ 143103, 10, -4 }
},
y {
{ -10458, 10, -4 },
{ 1257, 10, -3 },
{ -20458, 10, -4 },
{ 20458, 10, -4 },
{ -4766, 10, -4 },
{ -3961, 10, -4 },
{ 11448, 10, -4 },
{ 471, 10, -3 },
{ -10733, 10, -4 },
{ 4599, 10, -4 },
{ -4945, 10, -4 },
{ -775, 10, -3 },
{ -977, 10, -4 },
{ 2812, 10, -4 },
{ 363, 10, -3 },
{ -172, 10, -4 },
{ -6119, 10, -4 },
{ 6854, 10, -4 },
{ -6119, 10, -4 },
{ 363, 10, -3 },
{ -10327, 10, -4 },
{ -13321, 10, -4 },
{ 11448, 10, -4 },
{ 20458, 10, -4 },
{ -13321, 10, -4 },
{ 6853, 10, -4 },
{ -10328, 10, -4 },
{ -173, 10, -4 },
{ 6066, 10, -4 },
{ 10869, 10, -4 },
{ -15386, 10, -4 },
{ -15294, 10, -4 },
{ 10772, 10, -4 },
{ 5821, 10, -4 },
{ -2486, 10, -4 },
{ -10349, 10, -4 },
{ -13256, 10, -4 },
{ -11513, 10, -4 },
{ 453, 10, -3 },
{ 2786, 10, -4 },
{ -10011, 10, -4 },
{ 12914, 10, -4 },
{ -14562, 10, -4 },
{ -19349, 10, -4 },
{ 23148, 10, -4 },
{ 26044, 10, -4 },
{ 17768, 10, -4 },
{ -19349, 10, -4 },
{ 12913, 10, -4 },
{ -14562, 10, -4 },
{ 1678, 10, -4 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
15,
15,
16,
16,
17,
19,
19,
20,
21,
25,
26,
27
},
aid2 {
17,
17,
18,
18,
21,
22,
20,
25,
26,
22,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 622, 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 1
},
{
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 '00000371E07B30004000000000000000000000000001600000003060
00000580000000014000001E04100000000C08C1D80432C183C0000A880225525040C20000250A
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 "(11S)-5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)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 "(11S)-5-methyl-6,11-dioxo-N-[2-(1-pyrrolidinyl)ethyl]-3-be
nzo[b][1,4]benzothiazepinecarboxamide"
},
{
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 "(11S)-5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-
ylethyl)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 "(11S)-5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)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 "(11S)-5-methyl-6,11-bis(oxidanylidene)-N-(2-pyrrolidin-1-y
lethyl)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 "(11S)-6,11-diketo-5-methyl-N-(2-pyrrolidinoethyl)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/C21H23N3O3S/c1-23-17-14-15(20(25)22-10-13-24-11-4
-5-12-24)8-9-19(17)28(27)18-7-3-2-6-16(18)21(23)26/h2-3,6-9,14H,4-5,10-13H2,1H
3,(H,22,25)/t28-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PYVFEIJTIUOBFF-NDEPHWFRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 16, 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 "397.14601278"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H23N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "397.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2=C(C=CC(=C2)C(=O)NCCN3CCCC3)S(=O)C4=CC=CC=C4C1=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2=C(C=CC(=C2)C(=O)NCCN3CCCC3)[S@@](=O)C4=CC=CC=C4C1=O"
},
{
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 { 889, 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 "397.14601278"
}
},
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
}
}
}