PC-Compounds ::= {
{
id {
id cid 20885163
},
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
},
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,
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,
15,
16,
16,
17,
17,
17,
18,
19,
19,
20,
20,
21,
22,
22,
23,
24,
25,
25,
25,
26,
28,
28,
29,
29,
30,
30,
31
},
aid2 {
23,
26,
18,
27,
8,
9,
12,
10,
11,
13,
16,
18,
53,
21,
27,
57,
10,
32,
33,
11,
34,
35,
36,
37,
38,
39,
14,
40,
41,
15,
42,
43,
16,
44,
45,
17,
46,
47,
48,
49,
50,
51,
52,
19,
20,
22,
21,
54,
23,
24,
55,
24,
56,
26,
27,
28,
29,
30,
58,
31,
59,
31,
60,
61
},
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,
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
},
conformers {
{
x {
{ 138504, 10, -4 },
{ 97942, 10, -4 },
{ 147843, 10, -4 },
{ 58971, 10, -4 },
{ 44258, 10, -4 },
{ 92773, 10, -4 },
{ 133504, 10, -4 },
{ 49427, 10, -4 },
{ 61159, 10, -4 },
{ 4207, 10, -3 },
{ 53802, 10, -4 },
{ 66328, 10, -4 },
{ 36901, 10, -4 },
{ 75872, 10, -4 },
{ 27357, 10, -4 },
{ 83229, 10, -4 },
{ 2, 10, 0 },
{ 10013, 10, -3 },
{ 109674, 10, -4 },
{ 117364, 10, -4 },
{ 127269, 10, -4 },
{ 111992, 10, -4 },
{ 129494, 10, -4 },
{ 121969, 10, -4 },
{ 149739, 10, -4 },
{ 147514, 10, -4 },
{ 143504, 10, -4 },
{ 159644, 10, -4 },
{ 155039, 10, -4 },
{ 167334, 10, -4 },
{ 165016, 10, -4 },
{ 52277, 10, -4 },
{ 44499, 10, -4 },
{ 64502, 10, -4 },
{ 66881, 10, -4 },
{ 38726, 10, -4 },
{ 36348, 10, -4 },
{ 50952, 10, -4 },
{ 5873, 10, -3 },
{ 69178, 10, -4 },
{ 614, 10, -2 },
{ 34051, 10, -4 },
{ 41829, 10, -4 },
{ 73022, 10, -4 },
{ 808, 10, -2 },
{ 30206, 10, -4 },
{ 22429, 10, -4 },
{ 86079, 10, -4 },
{ 78301, 10, -4 },
{ 158, 10, -2 },
{ 15439, 10, -4 },
{ 242, 10, -2 },
{ 9413, 10, -3 },
{ 116055, 10, -4 },
{ 107463, 10, -4 },
{ 123418, 10, -4 },
{ 130814, 10, -4 },
{ 160954, 10, -4 },
{ 15359, 10, -3 },
{ 173252, 10, -4 },
{ 169545, 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 },
{ -2128, 10, -3 },
{ 6618, 10, -4 },
{ -28053, 10, -4 },
{ 10407, 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 },
{ -15773, 10, -4 },
{ -17517, 10, -4 },
{ 12125, 10, -4 },
{ 10381, 10, -4 },
{ -23492, 10, -4 },
{ -32252, 10, -4 },
{ -32614, 10, -4 },
{ -2416, 10, -4 },
{ 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
},
aid1 {
19,
19,
20,
21,
22,
23,
25,
25,
26,
28,
29,
30
},
aid2 {
20,
22,
21,
23,
24,
24,
26,
28,
29,
30,
31,
31
}
}
}
}
}
},
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 { 61, 10, 1 }
},
{
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 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 "2021.05.07"
},
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 "6-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-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 "6-oxo-N-[3-(4-propyl-1-piperazinyl)propyl]-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 "6-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-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 "6-oxo-N-[3-(4-propylpiperazin-1-yl)propyl]-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 "6-oxidanylidene-N-[3-(4-propylpiperazin-1-yl)propyl]-5H-be
nzo[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 "6-keto-N-[3-(4-propylpiperazino)propyl]-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 "2021.05.07"
},
value sval "InChI=1S/C24H30N4O2S/c1-2-11-27-13-15-28(16-14-27)12-5-10-
25-23(29)18-8-9-22-20(17-18)26-24(30)19-6-3-4-7-21(19)31-22/h3-4,6-9,17H,2,5,1
0-16H2,1H3,(H,25,29)(H,26,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LKJBAPGLAIJNQO-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 { 33, 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 "438.20894739"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H30N4O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "438.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCN1CCN(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 "CCCN1CCN(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 "438.20894739"
}
},
count {
heavy-atom 31,
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
}
}
}