PC-Compounds ::= {
{
id {
id cid 20885159
},
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,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
element {
s,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
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,
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,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
26,
26,
27,
28,
29,
29,
29,
30,
32,
32,
33,
33,
34,
34,
35
},
aid2 {
27,
30,
19,
31,
8,
9,
12,
10,
11,
13,
15,
19,
52,
25,
31,
61,
10,
36,
37,
11,
38,
39,
40,
41,
42,
43,
14,
44,
45,
16,
46,
47,
15,
48,
49,
50,
51,
17,
18,
20,
53,
21,
54,
23,
22,
55,
22,
56,
57,
24,
26,
25,
58,
27,
28,
59,
28,
60,
30,
31,
32,
33,
34,
62,
35,
63,
35,
64,
65
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
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,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
conformers {
{
x {
{ 150236, 10, -4 },
{ 109674, 10, -4 },
{ 159575, 10, -4 },
{ 70703, 10, -4 },
{ 5599, 10, -3 },
{ 104505, 10, -4 },
{ 145236, 10, -4 },
{ 61159, 10, -4 },
{ 72891, 10, -4 },
{ 53802, 10, -4 },
{ 65534, 10, -4 },
{ 7806, 10, -3 },
{ 48633, 10, -4 },
{ 87604, 10, -4 },
{ 94961, 10, -4 },
{ 39088, 10, -4 },
{ 36901, 10, -4 },
{ 31732, 10, -4 },
{ 111862, 10, -4 },
{ 27357, 10, -4 },
{ 22188, 10, -4 },
{ 2, 10, 0 },
{ 121406, 10, -4 },
{ 129096, 10, -4 },
{ 139001, 10, -4 },
{ 123724, 10, -4 },
{ 141226, 10, -4 },
{ 133701, 10, -4 },
{ 161471, 10, -4 },
{ 159246, 10, -4 },
{ 155236, 10, -4 },
{ 171376, 10, -4 },
{ 166771, 10, -4 },
{ 179066, 10, -4 },
{ 176748, 10, -4 },
{ 64008, 10, -4 },
{ 56231, 10, -4 },
{ 76234, 10, -4 },
{ 78613, 10, -4 },
{ 50458, 10, -4 },
{ 4808, 10, -3 },
{ 62684, 10, -4 },
{ 70462, 10, -4 },
{ 8091, 10, -3 },
{ 73132, 10, -4 },
{ 45783, 10, -4 },
{ 5356, 10, -3 },
{ 84754, 10, -4 },
{ 92532, 10, -4 },
{ 9781, 10, -3 },
{ 90033, 10, -4 },
{ 105861, 10, -4 },
{ 41462, 10, -4 },
{ 33088, 10, -4 },
{ 26, 10, -1 },
{ 17626, 10, -4 },
{ 14083, 10, -4 },
{ 127787, 10, -4 },
{ 119195, 10, -4 },
{ 13515, 10, -3 },
{ 142546, 10, -4 },
{ 172686, 10, -4 },
{ 165322, 10, -4 },
{ 184984, 10, -4 },
{ 181277, 10, -4 }
},
y {
{ -2863, 10, -4 },
{ 20165, 10, -4 },
{ 28053, 10, -4 },
{ -3944, 10, -4 },
{ -17491, 10, -4 },
{ 3634, 10, -4 },
{ 19043, 10, -4 },
{ -96, 10, -3 },
{ -13702, 10, -4 },
{ -7733, 10, -4 },
{ -20475, 10, -4 },
{ 2829, 10, -4 },
{ -24264, 10, -4 },
{ -155, 10, -4 },
{ 6618, 10, -4 },
{ -2128, 10, -3 },
{ -11522, 10, -4 },
{ -28053, 10, -4 },
{ 10407, 10, -4 },
{ -8537, 10, -4 },
{ -25069, 10, -4 },
{ -15311, 10, -4 },
{ 7423, 10, -4 },
{ 14449, 10, -4 },
{ 11225, 10, -4 },
{ -2732, 10, -4 },
{ 1476, 10, -4 },
{ -5726, 10, -4 },
{ 11225, 10, -4 },
{ 1476, 10, -4 },
{ 19043, 10, -4 },
{ 14448, 10, -4 },
{ -5726, 10, -4 },
{ 7422, 10, -4 },
{ -2733, 10, -4 },
{ 4547, 10, -4 },
{ 2803, 10, -4 },
{ -18923, 10, -4 },
{ -11316, 10, -4 },
{ -2512, 10, -4 },
{ -10119, 10, -4 },
{ -25981, 10, -4 },
{ -24238, 10, -4 },
{ 8336, 10, -4 },
{ 6592, 10, -4 },
{ -2977, 10, -3 },
{ -28027, 10, -4 },
{ -5661, 10, -4 },
{ -3918, 10, -4 },
{ 12125, 10, -4 },
{ 10381, 10, -4 },
{ -2416, 10, -4 },
{ -7322, 10, -4 },
{ -34103, 10, -4 },
{ -2488, 10, -4 },
{ -29268, 10, -4 },
{ -1346, 10, -3 },
{ 20509, 10, -4 },
{ -6967, 10, -4 },
{ -11754, 10, -4 },
{ 24629, 10, -4 },
{ 20508, 10, -4 },
{ -11754, 10, -4 },
{ 9273, 10, -4 },
{ -6967, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
16,
17,
18,
20,
21,
23,
23,
24,
25,
26,
27,
29,
29,
30,
32,
33,
34
},
aid2 {
17,
18,
20,
21,
22,
22,
24,
26,
25,
27,
28,
28,
30,
32,
33,
34,
35,
35
}
}
}
}
}
},
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 { 707, 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 2
},
{
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 '00000371E07BB0004000000000000000000000000000000000003C60
C1000580000000015000001E04100000000C08C1D80430C183C00008880225525000820000250A
1008889D0864C8086032E0D591942108609600E8C9871C88008E10000040000401002000008000
080200000000000000'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 "N-[3-(4-benzylpiperazin-1-yl)propyl]-6-oxo-5H-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 "2021.10.14"
},
value sval "6-oxo-N-[3-[4-(phenylmethyl)-1-piperazinyl]propyl]-5H-benz
o[b][1,4]benzothiazepine-3-carboxamide"
},
{
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 "N-[3-(4-benzylpiperazin-1-yl)propyl]-6-oxo-5H-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 "2021.10.14"
},
value sval "N-[3-(4-benzylpiperazin-1-yl)propyl]-6-oxo-5H-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 "2021.10.14"
},
value sval "6-oxidanylidene-N-[3-[4-(phenylmethyl)piperazin-1-yl]propy
l]-5H-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 "2021.10.14"
},
value sval "N-[3-(4-benzylpiperazino)propyl]-6-keto-5H-benzo[b][1,4]be
nzothiazepine-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C28H30N4O2S/c33-27(22-11-12-26-24(19-22)30-28(34)
23-9-4-5-10-25(23)35-26)29-13-6-14-31-15-17-32(18-16-31)20-21-7-2-1-3-8-21/h1-
5,7-12,19H,6,13-18,20H2,(H,29,33)(H,30,34)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FUIUPZDBZTYBDF-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 { 39, 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 "486.20894739"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H30N4O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "486.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN(CCN1CCCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3)CC5=CC
=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN(CCN1CCCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3)CC5=CC
=CC=C5"
},
{
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 { 9, 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 "486.20894739"
}
},
count {
heavy-atom 35,
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
}
}
}