PC-Compounds ::= {
{
id {
id cid 5309201
},
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
},
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,
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,
16,
17,
18,
18,
19,
19,
20,
21,
21,
22,
23,
24,
24,
24,
25,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
22,
25,
17,
26,
8,
9,
12,
10,
11,
13,
15,
17,
50,
20,
26,
54,
10,
31,
32,
11,
33,
34,
35,
36,
37,
38,
14,
39,
40,
16,
41,
42,
15,
43,
44,
45,
46,
47,
48,
49,
18,
19,
21,
20,
51,
22,
23,
52,
23,
53,
25,
26,
27,
28,
29,
55,
30,
56,
30,
57,
58
},
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,
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
},
conformers {
{
x {
{ 131147, 10, -4 },
{ 90586, 10, -4 },
{ 140486, 10, -4 },
{ 51614, 10, -4 },
{ 36901, 10, -4 },
{ 85416, 10, -4 },
{ 126148, 10, -4 },
{ 4207, 10, -3 },
{ 53802, 10, -4 },
{ 34714, 10, -4 },
{ 46445, 10, -4 },
{ 58971, 10, -4 },
{ 29544, 10, -4 },
{ 68516, 10, -4 },
{ 75872, 10, -4 },
{ 2, 10, 0 },
{ 92773, 10, -4 },
{ 102317, 10, -4 },
{ 110008, 10, -4 },
{ 119913, 10, -4 },
{ 104635, 10, -4 },
{ 122138, 10, -4 },
{ 114612, 10, -4 },
{ 142382, 10, -4 },
{ 140157, 10, -4 },
{ 136148, 10, -4 },
{ 152287, 10, -4 },
{ 147683, 10, -4 },
{ 159977, 10, -4 },
{ 15766, 10, -3 },
{ 4492, 10, -3 },
{ 37142, 10, -4 },
{ 57146, 10, -4 },
{ 59524, 10, -4 },
{ 3137, 10, -3 },
{ 28991, 10, -4 },
{ 43595, 10, -4 },
{ 51373, 10, -4 },
{ 61821, 10, -4 },
{ 54044, 10, -4 },
{ 26694, 10, -4 },
{ 34472, 10, -4 },
{ 65666, 10, -4 },
{ 73443, 10, -4 },
{ 78722, 10, -4 },
{ 70944, 10, -4 },
{ 2185, 10, -3 },
{ 14083, 10, -4 },
{ 1815, 10, -3 },
{ 86773, 10, -4 },
{ 108698, 10, -4 },
{ 100107, 10, -4 },
{ 116062, 10, -4 },
{ 123458, 10, -4 },
{ 153597, 10, -4 },
{ 146233, 10, -4 },
{ 165895, 10, -4 },
{ 162188, 10, -4 }
},
y {
{ -4758, 10, -4 },
{ 18271, 10, -4 },
{ 26158, 10, -4 },
{ -5838, 10, -4 },
{ -19385, 10, -4 },
{ 1739, 10, -4 },
{ 17149, 10, -4 },
{ -2854, 10, -4 },
{ -15596, 10, -4 },
{ -9627, 10, -4 },
{ -2237, 10, -3 },
{ 935, 10, -4 },
{ -26158, 10, -4 },
{ -205, 10, -3 },
{ 4724, 10, -4 },
{ -23174, 10, -4 },
{ 8513, 10, -4 },
{ 5528, 10, -4 },
{ 12554, 10, -4 },
{ 9331, 10, -4 },
{ -4627, 10, -4 },
{ -419, 10, -4 },
{ -762, 10, -3 },
{ 9331, 10, -4 },
{ -419, 10, -4 },
{ 17149, 10, -4 },
{ 12554, 10, -4 },
{ -7621, 10, -4 },
{ 5528, 10, -4 },
{ -4627, 10, -4 },
{ 2652, 10, -4 },
{ 909, 10, -4 },
{ -20817, 10, -4 },
{ -1321, 10, -3 },
{ -4406, 10, -4 },
{ -12014, 10, -4 },
{ -27876, 10, -4 },
{ -26132, 10, -4 },
{ 6441, 10, -4 },
{ 4698, 10, -4 },
{ -31665, 10, -4 },
{ -29921, 10, -4 },
{ -7556, 10, -4 },
{ -5812, 10, -4 },
{ 1023, 10, -3 },
{ 8487, 10, -4 },
{ -17257, 10, -4 },
{ -21324, 10, -4 },
{ -29092, 10, -4 },
{ -431, 10, -3 },
{ 18614, 10, -4 },
{ -8861, 10, -4 },
{ -13648, 10, -4 },
{ 22735, 10, -4 },
{ 18614, 10, -4 },
{ -13649, 10, -4 },
{ 7378, 10, -4 },
{ -8862, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
18,
18,
19,
20,
21,
22,
24,
24,
25,
27,
28,
29
},
aid2 {
19,
21,
20,
22,
23,
23,
25,
27,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 596, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 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 "2021.05.07"
},
value binary '00000371E07BB0004000000000000000000000000000000000003C60
80000580000000014000001E04100000000C08C1D80432C183C00008880225525000820000250A
1008889D0864C8086032E0D591942108609600E8C9871C88008E10000040000401002000008000
080200000000000000'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-[3-(4-ethylpiperazin-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 "2021.05.07"
},
value sval "N-[3-(4-ethyl-1-piperazinyl)propyl]-6-oxo-5H-benzo[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 "2021.05.07"
},
value sval "N-[3-(4-ethylpiperazin-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 "2021.05.07"
},
value sval "N-[3-(4-ethylpiperazin-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 "2021.05.07"
},
value sval "N-[3-(4-ethylpiperazin-1-yl)propyl]-6-oxidanylidene-5H-ben
zo[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 "2021.05.07"
},
value sval "N-[3-(4-ethylpiperazino)propyl]-6-keto-5H-benzo[b][1,4]ben
zothiazepine-3-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/C23H28N4O2S/c1-2-26-12-14-27(15-13-26)11-5-10-24-
22(28)17-8-9-21-19(16-17)25-23(29)18-6-3-4-7-20(18)30-21/h3-4,6-9,16H,2,5,10-1
5H2,1H3,(H,24,28)(H,25,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VAIZGRHGTTXVLK-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 { 28, 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 "424.19329732"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H28N4O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "424.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1CCN(CC1)CCCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1CCN(CC1)CCCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=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 "2021.05.07"
},
value fval { 9, 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 "424.19329732"
}
},
count {
heavy-atom 30,
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
}
}
}