PC-Compounds ::= {
{
id {
id cid 56639553
},
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
},
element {
s,
o,
o,
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,
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,
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,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
23,
24,
25,
25,
26,
26,
28,
28,
29,
29,
30,
30,
31
},
aid2 {
23,
25,
16,
27,
7,
9,
11,
12,
16,
47,
22,
27,
58,
8,
12,
32,
10,
33,
34,
10,
35,
36,
37,
38,
13,
39,
40,
41,
42,
14,
43,
44,
15,
45,
46,
17,
48,
49,
18,
19,
50,
51,
20,
21,
52,
53,
54,
22,
55,
24,
56,
23,
24,
57,
26,
28,
27,
29,
30,
59,
31,
60,
31,
61,
62
},
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 8,
bottom 12,
below 32,
parity any,
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,
56,
57,
58,
59,
60,
61,
62
},
conformers {
{
x {
{ 9734, 10, -3 },
{ 56778, 10, -4 },
{ 106679, 10, -4 },
{ 35863, 10, -4 },
{ 51608, 10, -4 },
{ 9234, 10, -3 },
{ 34708, 10, -4 },
{ 24904, 10, -4 },
{ 26773, 10, -4 },
{ 2, 10, 0 },
{ 44578, 10, -4 },
{ 42064, 10, -4 },
{ 44689, 10, -4 },
{ 53404, 10, -4 },
{ 53515, 10, -4 },
{ 58965, 10, -4 },
{ 62231, 10, -4 },
{ 6851, 10, -3 },
{ 62342, 10, -4 },
{ 762, 10, -2 },
{ 70827, 10, -4 },
{ 86105, 10, -4 },
{ 8833, 10, -3 },
{ 80804, 10, -4 },
{ 106349, 10, -4 },
{ 108574, 10, -4 },
{ 10234, 10, -3 },
{ 113875, 10, -4 },
{ 11848, 10, -3 },
{ 123852, 10, -4 },
{ 12617, 10, -3 },
{ 4052, 10, -3 },
{ 26754, 10, -4 },
{ 19212, 10, -4 },
{ 21798, 10, -4 },
{ 29933, 10, -4 },
{ 14944, 10, -4 },
{ 15903, 10, -4 },
{ 50696, 10, -4 },
{ 46634, 10, -4 },
{ 44914, 10, -4 },
{ 37136, 10, -4 },
{ 38572, 10, -4 },
{ 42634, 10, -4 },
{ 59522, 10, -4 },
{ 5546, 10, -3 },
{ 52965, 10, -4 },
{ 47398, 10, -4 },
{ 5146, 10, -3 },
{ 68348, 10, -4 },
{ 64286, 10, -4 },
{ 56142, 10, -4 },
{ 62411, 10, -4 },
{ 68541, 10, -4 },
{ 7489, 10, -3 },
{ 66299, 10, -4 },
{ 82254, 10, -4 },
{ 8965, 10, -3 },
{ 112425, 10, -4 },
{ 119789, 10, -4 },
{ 12838, 10, -3 },
{ 132087, 10, -4 }
},
y {
{ 10509, 10, -4 },
{ 33537, 10, -4 },
{ 41425, 10, -4 },
{ 3284, 10, -4 },
{ 17006, 10, -4 },
{ 32415, 10, -4 },
{ 13217, 10, -4 },
{ 15187, 10, -4 },
{ -885, 10, -4 },
{ 6472, 10, -4 },
{ -162, 10, -3 },
{ 1999, 10, -3 },
{ -11619, 10, -4 },
{ -16523, 10, -4 },
{ -26522, 10, -4 },
{ 23779, 10, -4 },
{ -31426, 10, -4 },
{ 20795, 10, -4 },
{ -41425, 10, -4 },
{ 27821, 10, -4 },
{ 1064, 10, -3 },
{ 24597, 10, -4 },
{ 14848, 10, -4 },
{ 7646, 10, -4 },
{ 14848, 10, -4 },
{ 24597, 10, -4 },
{ 32415, 10, -4 },
{ 7646, 10, -4 },
{ 2782, 10, -3 },
{ 10639, 10, -4 },
{ 20794, 10, -4 },
{ 11059, 10, -4 },
{ 21105, 10, -4 },
{ 17646, 10, -4 },
{ -4584, 10, -4 },
{ -6219, 10, -4 },
{ 10061, 10, -4 },
{ 1819, 10, -4 },
{ -2628, 10, -4 },
{ 423, 10, -3 },
{ 25497, 10, -4 },
{ 23753, 10, -4 },
{ -1061, 10, -3 },
{ -17468, 10, -4 },
{ -17531, 10, -4 },
{ -10673, 10, -4 },
{ 10956, 10, -4 },
{ -25513, 10, -4 },
{ -32371, 10, -4 },
{ -32434, 10, -4 },
{ -25576, 10, -4 },
{ -41494, 10, -4 },
{ -47625, 10, -4 },
{ -41356, 10, -4 },
{ 33881, 10, -4 },
{ 6405, 10, -4 },
{ 1618, 10, -4 },
{ 38001, 10, -4 },
{ 1618, 10, -4 },
{ 3388, 10, -3 },
{ 6405, 10, -4 },
{ 22645, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
18,
18,
20,
21,
22,
23,
25,
25,
26,
28,
29,
30
},
aid2 {
12,
20,
21,
22,
24,
23,
24,
26,
28,
29,
30,
31,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 616, 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 4
},
{
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 8
},
{
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 '00000371E07B30004000000000000000000000000001600000003060
00000580000000014000001E04100000000C28C1D80432C183C00008880225525000820000250A
1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000
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-[(1-hexylpyrrolidin-2-yl)methyl]-6-oxo-5H-benzo[b][1,4]b
enzothiazepine-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-[(1-hexyl-2-pyrrolidinyl)methyl]-6-oxo-5H-benzo[b][1,4]b
enzothiazepine-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-[(1-hexylpyrrolidin-2-yl)methyl]-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-[(1-hexylpyrrolidin-2-yl)methyl]-6-oxo-5H-benzo[b][1,4]b
enzothiazepine-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-[(1-hexylpyrrolidin-2-yl)methyl]-6-oxidanylidene-5H-benz
o[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-[(1-hexylpyrrolidin-2-yl)methyl]-6-keto-5H-benzo[b][1,4]
benzothiazepine-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/C25H31N3O2S/c1-2-3-4-7-14-28-15-8-9-19(28)17-26-2
4(29)18-12-13-23-21(16-18)27-25(30)20-10-5-6-11-22(20)31-23/h5-6,10-13,16,19H,
2-4,7-9,14-15,17H2,1H3,(H,26,29)(H,27,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LOKLEPKCZXZSGZ-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 { 51, 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 "437.21369841"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H31N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "437.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCN1CCCC1CNC(=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 "CCCCCCN1CCCC1CNC(=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 { 867, 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 "437.21369841"
}
},
count {
heavy-atom 31,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}