PC-Compounds ::= {
{
id {
id cid 39186
},
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,
52,
53,
54,
55
},
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,
c,
h,
h,
h,
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,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
8,
14,
9,
27,
10,
26,
29,
27,
10,
11,
12,
15,
24,
25,
9,
13,
30,
10,
31,
15,
32,
33,
14,
16,
18,
19,
17,
34,
35,
20,
36,
21,
37,
22,
38,
23,
39,
21,
40,
41,
26,
42,
26,
43,
44,
45,
46,
47,
48,
49,
28,
50,
51,
52,
53,
54,
55
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 13,
bottom 9,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 10,
bottom 8,
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,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
conformers {
{
x {
{ 59088, 10, -4 },
{ 35, 10, -1 },
{ 43104, 10, -4 },
{ 24399, 10, -4 },
{ 35, 10, -1 },
{ 59088, 10, -4 },
{ 56208, 10, -4 },
{ 49339, 10, -4 },
{ 45, 10, -1 },
{ 49339, 10, -4 },
{ 61313, 10, -4 },
{ 66906, 10, -4 },
{ 43104, 10, -4 },
{ 66906, 10, -4 },
{ 53983, 10, -4 },
{ 75846, 10, -4 },
{ 75846, 10, -4 },
{ 33216, 10, -4 },
{ 46757, 10, -4 },
{ 84906, 10, -4 },
{ 84906, 10, -4 },
{ 26981, 10, -4 },
{ 40522, 10, -4 },
{ 48877, 10, -4 },
{ 65764, 10, -4 },
{ 30634, 10, -4 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 28053, 10, -4 },
{ 51387, 10, -4 },
{ 41701, 10, -4 },
{ 67026, 10, -4 },
{ 64677, 10, -4 },
{ 4827, 10, -3 },
{ 50619, 10, -4 },
{ 75774, 10, -4 },
{ 75774, 10, -4 },
{ 3095, 10, -3 },
{ 52888, 10, -4 },
{ 90264, 10, -4 },
{ 90264, 10, -4 },
{ 2085, 10, -3 },
{ 42788, 10, -4 },
{ 53095, 10, -4 },
{ 44333, 10, -4 },
{ 4466, 10, -3 },
{ 67591, 10, -4 },
{ 71688, 10, -4 },
{ 63936, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 22281, 10, -4 },
{ 30318, 10, -4 },
{ 33824, 10, -4 }
},
y {
{ -8608, 10, -4 },
{ 2627, 10, -4 },
{ 19455, 10, -4 },
{ -37656, 10, -4 },
{ 19948, 10, -4 },
{ 13862, 10, -4 },
{ 40163, 10, -4 },
{ -6382, 10, -4 },
{ 2627, 10, -4 },
{ 11637, 10, -4 },
{ 23612, 10, -4 },
{ 7627, 10, -4 },
{ -14201, 10, -4 },
{ -2373, 10, -4 },
{ 30413, 10, -4 },
{ 12974, 10, -4 },
{ -7719, 10, -4 },
{ -1271, 10, -3 },
{ -23509, 10, -4 },
{ 7836, 10, -4 },
{ -2581, 10, -4 },
{ -20528, 10, -4 },
{ -31328, 10, -4 },
{ 46964, 10, -4 },
{ 4311, 10, -3 },
{ -29837, 10, -4 },
{ 11288, 10, -4 },
{ 11288, 10, -4 },
{ -46964, 10, -4 },
{ -12234, 10, -4 },
{ 7877, 10, -4 },
{ 21203, 10, -4 },
{ 2882, 10, -3 },
{ 32822, 10, -4 },
{ 25205, 10, -4 },
{ 19174, 10, -4 },
{ -13919, 10, -4 },
{ -6939, 10, -4 },
{ -24433, 10, -4 },
{ 10956, 10, -4 },
{ -5701, 10, -4 },
{ -19604, 10, -4 },
{ -37099, 10, -4 },
{ 51509, 10, -4 },
{ 51181, 10, -4 },
{ 42419, 10, -4 },
{ 37186, 10, -4 },
{ 44938, 10, -4 },
{ 49035, 10, -4 },
{ 17488, 10, -4 },
{ 11288, 10, -4 },
{ 5088, 10, -4 },
{ -49229, 10, -4 },
{ -52736, 10, -4 },
{ -44699, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
12,
12,
13,
13,
14,
16,
17,
18,
19,
20,
22,
23
},
aid2 {
13,
2,
14,
16,
18,
19,
17,
20,
21,
22,
23,
21,
26,
26
}
}
}
}
}
},
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 { 565, 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 6
},
{
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 0
},
{
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 7
},
{
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
00000580000000014000001E04000000000C1CE5D806B2CF83000408880225D25802820800212A
1008881D4E6C880E6632E4B19F97302864C611F8E80798C8A08E20000000000001004000000000
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 "[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-
oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate"
},
{
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 "acetic acid
[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5
-benzothiazepin-3-yl] 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 "[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-met
hoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate"
},
{
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 "[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-
oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate"
},
{
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 "[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-
oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3-yl] ethanoate"
},
{
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 "acetic acid
[(2S,3S)-5-[2-(dimethylamino)ethyl]-4-keto-2-(4-methoxyphenyl)-2,3-dihydro-1,
5-benzothiazepin-3-yl] 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/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-
10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/
t20-,21+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HSUGRBWQSSZJOP-RTWAWAEBSA-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 "414.16132849"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H26N2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "414.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=
C3)OC"
},
{
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 { 844, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "414.16132849"
}
},
count {
heavy-atom 29,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}