PC-Compounds ::= {
{
id {
id cid 7848598
},
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,
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,
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,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
15,
16,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
23,
23,
24,
26,
26,
27,
27,
28
},
aid2 {
15,
17,
14,
25,
12,
22,
25,
8,
9,
12,
13,
22,
45,
10,
11,
29,
19,
20,
30,
31,
32,
33,
34,
35,
14,
15,
21,
36,
37,
23,
17,
22,
38,
39,
40,
41,
21,
24,
25,
26,
42,
27,
43,
44,
24,
46,
47,
28,
48,
28,
49,
50
},
order {
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
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,
49,
50
},
conformers {
{
x {
{ 35984, 10, -4 },
{ 79123, 10, -4 },
{ 96482, 10, -4 },
{ 2, 10, 0 },
{ 70405, 10, -4 },
{ 105084, 10, -4 },
{ 35984, 10, -4 },
{ 105046, 10, -4 },
{ 113764, 10, -4 },
{ 113687, 10, -4 },
{ 96366, 10, -4 },
{ 96443, 10, -4 },
{ 43802, 10, -4 },
{ 87764, 10, -4 },
{ 43802, 10, -4 },
{ 21896, 10, -4 },
{ 26235, 10, -4 },
{ 61803, 10, -4 },
{ 122405, 10, -4 },
{ 113802, 10, -4 },
{ 52742, 10, -4 },
{ 26235, 10, -4 },
{ 52742, 10, -4 },
{ 61803, 10, -4 },
{ 70444, 10, -4 },
{ 131084, 10, -4 },
{ 122482, 10, -4 },
{ 131123, 10, -4 },
{ 99688, 10, -4 },
{ 116807, 10, -4 },
{ 119044, 10, -4 },
{ 110566, 10, -4 },
{ 99446, 10, -4 },
{ 90985, 10, -4 },
{ 93287, 10, -4 },
{ 91731, 10, -4 },
{ 8376, 10, -3 },
{ 17049, 10, -4 },
{ 17049, 10, -4 },
{ 2019, 10, -3 },
{ 26235, 10, -4 },
{ 122381, 10, -4 },
{ 108445, 10, -4 },
{ 5267, 10, -3 },
{ 37364, 10, -4 },
{ 5267, 10, -3 },
{ 6716, 10, -3 },
{ 136441, 10, -4 },
{ 122506, 10, -4 },
{ 136504, 10, -4 }
},
y {
{ -18322, 10, -4 },
{ -1812, 10, -4 },
{ -11745, 10, -4 },
{ 9741, 10, -4 },
{ 13155, 10, -4 },
{ 3288, 10, -4 },
{ 4148, 10, -4 },
{ 13288, 10, -4 },
{ -1678, 10, -4 },
{ 18322, 10, -4 },
{ 18255, 10, -4 },
{ -1745, 10, -4 },
{ -2087, 10, -4 },
{ 3222, 10, -4 },
{ -12087, 10, -4 },
{ -7087, 10, -4 },
{ -16096, 10, -4 },
{ -1879, 10, -4 },
{ 3355, 10, -4 },
{ -11678, 10, -4 },
{ 326, 10, -3 },
{ 1923, 10, -4 },
{ -17433, 10, -4 },
{ -12295, 10, -4 },
{ 3155, 10, -4 },
{ -1611, 10, -4 },
{ -16645, 10, -4 },
{ -11611, 10, -4 },
{ 10168, 10, -4 },
{ 12964, 10, -4 },
{ 21442, 10, -4 },
{ 23679, 10, -4 },
{ 23636, 10, -4 },
{ 21334, 10, -4 },
{ 12874, 10, -4 },
{ 7986, 10, -4 },
{ 7956, 10, -4 },
{ -3221, 10, -4 },
{ -10952, 10, -4 },
{ -17476, 10, -4 },
{ -22296, 10, -4 },
{ 9555, 10, -4 },
{ -14799, 10, -4 },
{ 946, 10, -3 },
{ 10193, 10, -4 },
{ -23633, 10, -4 },
{ -15416, 10, -4 },
{ 1509, 10, -4 },
{ -22845, 10, -4 },
{ -14691, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
13,
13,
15,
18,
18,
19,
20,
23,
26,
27
},
aid2 {
19,
20,
15,
21,
23,
21,
24,
26,
27,
24,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 577, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 6
},
{
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 "2021.10.14"
},
value binary '00000371E07B38004000000000000000000000000000000000003060
00000580000000014000001E04100000000C28E5D806B2C983C00408880225D25802820000250A
1008881D486CC80A2632E0B59D87310864D601F8E987BCC8208E10000040000001002000008000
000200000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[2-(N-isopropylanilino)-2-oxo-ethyl]
4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid
[2-oxo-2-(N-propan-2-ylanilino)ethyl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[2-oxo-2-(N-propan-2-ylanilino)ethyl]
4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[2-oxo-2-(N-propan-2-ylanilino)ethyl]
4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[2-oxidanylidene-2-[phenyl(propan-2-yl)amino]ethyl]
4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-keto-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic
acid [2-(N-isopropylanilino)-2-keto-ethyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H22N2O4S/c1-14(2)23(16-6-4-3-5-7-16)20(25)13-2
7-21(26)15-8-9-18-17(12-15)22-19(24)10-11-28-18/h3-9,12,14H,10-11,13H2,1-2H3,(
H,22,24)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LGIIPYSKJVXMSC-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 31, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "398.13002836"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H22N2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "398.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)N(C1=CC=CC=C1)C(=O)COC(=O)C2=CC3=C(C=C2)SCCC(=O)N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)N(C1=CC=CC=C1)C(=O)COC(=O)C2=CC3=C(C=C2)SCCC(=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 "2021.10.14"
},
value fval { 101, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "398.13002836"
}
},
count {
heavy-atom 28,
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
}
}
}