PC-Compounds ::= {
{
id {
id cid 69361482
},
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
},
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,
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,
9,
9,
11,
11,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
24
},
aid2 {
8,
11,
10,
13,
7,
13,
27,
10,
12,
28,
16,
42,
43,
8,
10,
25,
9,
26,
14,
15,
12,
17,
18,
16,
19,
29,
20,
30,
22,
31,
21,
32,
23,
33,
24,
34,
24,
35,
23,
39,
36,
37,
38,
40,
41
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 8,
bottom 10,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 7,
bottom 9,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 6,
top 22,
bottom 13,
below 31,
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
},
conformers {
{
x {
{ 70288, 10, -4 },
{ 54304, 10, -4 },
{ 462, 10, -2 },
{ 462, 10, -2 },
{ 70288, 10, -4 },
{ 262, 10, -2 },
{ 562, 10, -2 },
{ 60539, 10, -4 },
{ 54304, 10, -4 },
{ 60539, 10, -4 },
{ 78106, 10, -4 },
{ 78106, 10, -4 },
{ 412, 10, -2 },
{ 57957, 10, -4 },
{ 44416, 10, -4 },
{ 312, 10, -2 },
{ 87046, 10, -4 },
{ 87046, 10, -4 },
{ 51722, 10, -4 },
{ 38181, 10, -4 },
{ 96106, 10, -4 },
{ 262, 10, -2 },
{ 96106, 10, -4 },
{ 41834, 10, -4 },
{ 52901, 10, -4 },
{ 667, 10, -2 },
{ 431, 10, -2 },
{ 71668, 10, -4 },
{ 64088, 10, -4 },
{ 4215, 10, -3 },
{ 343, 10, -2 },
{ 86974, 10, -4 },
{ 86974, 10, -4 },
{ 53988, 10, -4 },
{ 3205, 10, -3 },
{ 20831, 10, -4 },
{ 231, 10, -2 },
{ 31569, 10, -4 },
{ 101464, 10, -4 },
{ 101464, 10, -4 },
{ 37968, 10, -4 },
{ 2, 10, 0 },
{ 293, 10, -2 }
},
y {
{ -5602, 10, -4 },
{ 22461, 10, -4 },
{ 22953, 10, -4 },
{ 5633, 10, -4 },
{ 16868, 10, -4 },
{ 22953, 10, -4 },
{ 5633, 10, -4 },
{ -3377, 10, -4 },
{ -11195, 10, -4 },
{ 14642, 10, -4 },
{ 633, 10, -4 },
{ 10633, 10, -4 },
{ 14293, 10, -4 },
{ -20504, 10, -4 },
{ -9705, 10, -4 },
{ 14293, 10, -4 },
{ -4714, 10, -4 },
{ 15979, 10, -4 },
{ -28322, 10, -4 },
{ -17523, 10, -4 },
{ 424, 10, -4 },
{ 5633, 10, -4 },
{ 10841, 10, -4 },
{ -26832, 10, -4 },
{ 383, 10, -4 },
{ -4071, 10, -4 },
{ 263, 10, -4 },
{ 22912, 10, -4 },
{ -21428, 10, -4 },
{ -3934, 10, -4 },
{ 19662, 10, -4 },
{ -10914, 10, -4 },
{ 22179, 10, -4 },
{ -34094, 10, -4 },
{ -16599, 10, -4 },
{ 8733, 10, -4 },
{ 263, 10, -4 },
{ 2533, 10, -4 },
{ -2696, 10, -4 },
{ 13961, 10, -4 },
{ -31679, 10, -4 },
{ 22953, 10, -4 },
{ 28322, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
9,
11,
11,
12,
14,
15,
16,
17,
18,
19,
20,
21
},
aid2 {
4,
9,
14,
15,
12,
17,
18,
19,
20,
6,
21,
23,
24,
24,
23
}
}
}
}
}
},
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 { 467, 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 3
},
{
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 '00000371E07B30004000000000000000000000000000000000003060
00000580000000014000001E04100000000C28C5D804B2C182C00008880225525000820000210A
1008889D886488086032E091B1942008609600E8C8071888808E00000000000001000000000000
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 "(2S)-2-amino-N-[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-
benzothiazepin-3-yl]propanamide"
},
{
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 "(2S)-2-amino-N-[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-
benzothiazepin-3-yl]propanamide"
},
{
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 "(2S)-2-amino-N-[(2R,3R)-4-oxo-
2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide"
},
{
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 "(2S)-2-amino-N-[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-
benzothiazepin-3-yl]propanamide"
},
{
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 "(2S)-2-azanyl-N-[(2R,3R)-4-oxidanylidene-2-phenyl-3,5-dihy
dro-2H-1,5-benzothiazepin-3-yl]propanamide"
},
{
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 "(2S)-2-amino-N-[(2R,3R)-4-keto-2-phenyl-3,5-dihydro-2H-1,5
-benzothiazepin-3-yl]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H19N3O2S/c1-11(19)17(22)21-15-16(12-7-3-2-4-8-
12)24-14-10-6-5-9-13(14)20-18(15)23/h2-11,15-16H,19H2,1H3,(H,20,23)(H,21,22)/t
11-,15-,16+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GEOWCZNDGAFVHZ-KNXALSJPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 18, 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 "341.11979803"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H19N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "341.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C(=O)NC1C(SC2=CC=CC=C2NC1=O)C3=CC=CC=C3)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H](C(=O)N[C@H]1[C@H](SC2=CC=CC=C2NC1=O)C3=CC=CC=C3)N"
},
{
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 { 11, 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 "341.11979803"
}
},
count {
heavy-atom 24,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}