PC-Compounds ::= {
{
id {
id cid 45752359
},
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,
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,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
23,
24,
25,
25,
25,
25,
26,
26
},
aid2 {
22,
26,
13,
27,
9,
10,
11,
7,
13,
37,
19,
27,
46,
8,
9,
28,
10,
29,
30,
31,
32,
33,
34,
12,
35,
36,
15,
16,
14,
17,
18,
20,
38,
21,
39,
19,
40,
23,
41,
22,
24,
42,
24,
43,
23,
44,
45,
26,
27,
47,
48,
49,
50
},
order {
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,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 5,
top 8,
bottom 9,
below 28,
parity any,
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 {
{ 35984, 10, -4 },
{ 70405, 10, -4 },
{ 2, 10, 0 },
{ 98544, 10, -4 },
{ 79123, 10, -4 },
{ 35984, 10, -4 },
{ 87764, 10, -4 },
{ 96915, 10, -4 },
{ 88771, 10, -4 },
{ 103578, 10, -4 },
{ 102576, 10, -4 },
{ 112517, 10, -4 },
{ 70444, 10, -4 },
{ 61803, 10, -4 },
{ 118426, 10, -4 },
{ 11655, 10, -3 },
{ 52742, 10, -4 },
{ 61803, 10, -4 },
{ 43802, 10, -4 },
{ 128368, 10, -4 },
{ 126491, 10, -4 },
{ 43802, 10, -4 },
{ 52742, 10, -4 },
{ 1324, 10, -2 },
{ 21896, 10, -4 },
{ 26235, 10, -4 },
{ 26235, 10, -4 },
{ 82551, 10, -4 },
{ 93836, 10, -4 },
{ 101945, 10, -4 },
{ 88099, 10, -4 },
{ 82571, 10, -4 },
{ 107744, 10, -4 },
{ 108579, 10, -4 },
{ 102985, 10, -4 },
{ 96555, 10, -4 },
{ 79147, 10, -4 },
{ 115927, 10, -4 },
{ 112886, 10, -4 },
{ 5267, 10, -3 },
{ 6716, 10, -3 },
{ 132031, 10, -4 },
{ 128991, 10, -4 },
{ 5267, 10, -3 },
{ 138563, 10, -4 },
{ 37364, 10, -4 },
{ 17049, 10, -4 },
{ 17049, 10, -4 },
{ 2019, 10, -3 },
{ 26235, 10, -4 }
},
y {
{ -27039, 10, -4 },
{ 4437, 10, -4 },
{ 1024, 10, -4 },
{ 657, 10, -3 },
{ -10529, 10, -4 },
{ -4569, 10, -4 },
{ -5496, 10, -4 },
{ -9528, 10, -4 },
{ 4453, 10, -4 },
{ -2071, 10, -4 },
{ 15721, 10, -4 },
{ 16805, 10, -4 },
{ -5563, 10, -4 },
{ -10596, 10, -4 },
{ 8737, 10, -4 },
{ 25956, 10, -4 },
{ -5458, 10, -4 },
{ -21012, 10, -4 },
{ -10804, 10, -4 },
{ 9821, 10, -4 },
{ 27039, 10, -4 },
{ -20804, 10, -4 },
{ -26151, 10, -4 },
{ 18972, 10, -4 },
{ -15804, 10, -4 },
{ -24814, 10, -4 },
{ -6795, 10, -4 },
{ -2139, 10, -4 },
{ -1491, 10, -3 },
{ -13153, 10, -4 },
{ 10617, 10, -4 },
{ 4429, 10, -4 },
{ -6662, 10, -4 },
{ 1593, 10, -4 },
{ 21908, 10, -4 },
{ 17198, 10, -4 },
{ -16729, 10, -4 },
{ 3063, 10, -4 },
{ 30957, 10, -4 },
{ 742, 10, -4 },
{ -24133, 10, -4 },
{ 4819, 10, -4 },
{ 32713, 10, -4 },
{ -32351, 10, -4 },
{ 19644, 10, -4 },
{ 1475, 10, -4 },
{ -11939, 10, -4 },
{ -1967, 10, -3 },
{ -26194, 10, -4 },
{ -31014, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
12,
12,
14,
14,
15,
16,
17,
18,
19,
20,
21,
22
},
aid2 {
5,
15,
16,
17,
18,
20,
21,
19,
23,
22,
24,
24,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.05.05"
},
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 { 538, 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 4
},
{
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 '00000371E07B30004000000000000000000000000001600000003060
00000580000000014000001E04100000000C28C5D804B0C183C00008880225525000820000250A
1008889D0864C8086032E0D591942108609600E8C9871C88008E10000040000001002000008000
000200000000000000'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-(1-benzylpyrrolidin-3-yl)-4-oxo-3,5-dihydro-2H-1,5-benzo
thiazepine-7-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 "4-oxo-N-[1-(phenylmethyl)-3-pyrrolidinyl]-3,5-dihydro-2H-1
,5-benzothiazepine-7-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-(1-benzylpyrrolidin-3-yl)-4-oxo-3,5-dihydro-2H
-1,5-benzothiazepine-7-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-(1-benzylpyrrolidin-3-yl)-4-oxo-3,5-dihydro-2H-1,5-benzo
thiazepine-7-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 "4-oxidanylidene-N-[1-(phenylmethyl)pyrrolidin-3-yl]-3,5-di
hydro-2H-1,5-benzothiazepine-7-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-(1-benzylpyrrolidin-3-yl)-4-keto-3,5-dihydro-2H-1,5-benz
othiazepine-7-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/C21H23N3O2S/c25-20-9-11-27-19-7-6-16(12-18(19)23-
20)21(26)22-17-8-10-24(14-17)13-15-4-2-1-3-5-15/h1-7,12,17H,8-11,13-14H2,(H,22
,26)(H,23,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CKPMRIQSHJCGGC-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 { 23, 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 "381.15109816"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H23N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "381.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN(CC1NC(=O)C2=CC3=C(C=C2)SCCC(=O)N3)CC4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CN(CC1NC(=O)C2=CC3=C(C=C2)SCCC(=O)N3)CC4=CC=CC=C4"
},
{
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 "381.15109816"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}