PC-Compounds ::= {
{
id {
id cid 58538866
},
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,
66,
67,
68,
69,
70
},
element {
s,
f,
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
19,
21,
22,
23,
23,
24,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
31,
32,
32,
33,
34,
34,
35,
36,
36,
37,
37,
38
},
aid2 {
21,
22,
33,
15,
20,
8,
9,
12,
14,
15,
53,
17,
18,
20,
10,
39,
40,
11,
41,
42,
11,
43,
44,
45,
46,
13,
47,
48,
14,
49,
50,
51,
52,
16,
26,
27,
22,
28,
23,
54,
55,
20,
21,
56,
57,
25,
31,
33,
34,
25,
29,
30,
58,
29,
59,
30,
60,
32,
61,
62,
63,
35,
64,
35,
65,
36,
37,
66,
67,
38,
68,
38,
69,
70
},
order {
single,
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,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 21,
ltop 1,
lbottom 19,
right 25,
rtop 58,
rbottom 24,
parity opposite,
type planar
}
},
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,
66,
67,
68,
69,
70
},
conformers {
{
x {
{ 127522, 10, -4 },
{ 134198, 10, -4 },
{ 68332, 10, -4 },
{ 111538, 10, -4 },
{ 33504, 10, -4 },
{ 6575, 10, -3 },
{ 127522, 10, -4 },
{ 36164, 10, -4 },
{ 23514, 10, -4 },
{ 27818, 10, -4 },
{ 2, 10, 0 },
{ 39739, 10, -4 },
{ 49627, 10, -4 },
{ 55862, 10, -4 },
{ 71985, 10, -4 },
{ 81873, 10, -4 },
{ 135341, 10, -4 },
{ 129748, 10, -4 },
{ 113434, 10, -4 },
{ 117773, 10, -4 },
{ 117773, 10, -4 },
{ 135341, 10, -4 },
{ 122417, 10, -4 },
{ 10165, 10, -3 },
{ 111538, 10, -4 },
{ 88108, 10, -4 },
{ 85527, 10, -4 },
{ 14428, 10, -3 },
{ 97996, 10, -4 },
{ 95415, 10, -4 },
{ 14428, 10, -3 },
{ 153341, 10, -4 },
{ 124642, 10, -4 },
{ 112861, 10, -4 },
{ 153341, 10, -4 },
{ 117312, 10, -4 },
{ 105531, 10, -4 },
{ 107756, 10, -4 },
{ 3902, 10, -3 },
{ 41936, 10, -4 },
{ 24438, 10, -4 },
{ 17513, 10, -4 },
{ 23467, 10, -4 },
{ 31756, 10, -4 },
{ 14455, 10, -4 },
{ 16662, 10, -4 },
{ 41713, 10, -4 },
{ 34294, 10, -4 },
{ 47652, 10, -4 },
{ 55072, 10, -4 },
{ 57836, 10, -4 },
{ 50417, 10, -4 },
{ 68015, 10, -4 },
{ 135461, 10, -4 },
{ 133111, 10, -4 },
{ 108587, 10, -4 },
{ 108587, 10, -4 },
{ 113803, 10, -4 },
{ 85843, 10, -4 },
{ 81661, 10, -4 },
{ 144208, 10, -4 },
{ 101862, 10, -4 },
{ 9768, 10, -3 },
{ 144208, 10, -4 },
{ 158698, 10, -4 },
{ 111482, 10, -4 },
{ 158698, 10, -4 },
{ 118691, 10, -4 },
{ 99606, 10, -4 },
{ 103211, 10, -4 }
},
y {
{ -10159, 10, -4 },
{ 41559, 10, -4 },
{ -482, 10, -4 },
{ 17904, 10, -4 },
{ -30264, 10, -4 },
{ -17609, 10, -4 },
{ 12311, 10, -4 },
{ -39904, 10, -4 },
{ -29816, 10, -4 },
{ -45413, 10, -4 },
{ -39178, 10, -4 },
{ -22446, 10, -4 },
{ -23936, 10, -4 },
{ -16118, 10, -4 },
{ -979, 10, -3 },
{ -11281, 10, -4 },
{ 6076, 10, -4 },
{ 2206, 10, -3 },
{ 1076, 10, -4 },
{ 10086, 10, -4 },
{ -7934, 10, -4 },
{ -3924, 10, -4 },
{ 28862, 10, -4 },
{ -14262, 10, -4 },
{ -15752, 10, -4 },
{ -3462, 10, -4 },
{ -20589, 10, -4 },
{ 11423, 10, -4 },
{ -4953, 10, -4 },
{ -2208, 10, -3 },
{ -9271, 10, -4 },
{ 6284, 10, -4 },
{ 38611, 10, -4 },
{ 25914, 10, -4 },
{ -4132, 10, -4 },
{ 45413, 10, -4 },
{ 32716, 10, -4 },
{ 42465, 10, -4 },
{ -45407, 10, -4 },
{ -37639, 10, -4 },
{ -23685, 10, -4 },
{ -28256, 10, -4 },
{ -4983, 10, -3 },
{ -50202, 10, -4 },
{ -36405, 10, -4 },
{ -44403, 10, -4 },
{ -16569, 10, -4 },
{ -19481, 10, -4 },
{ -29814, 10, -4 },
{ -26902, 10, -4 },
{ -10241, 10, -4 },
{ -13153, 10, -4 },
{ -2338, 10, -3 },
{ 19652, 10, -4 },
{ 27268, 10, -4 },
{ 4942, 10, -4 },
{ -279, 10, -3 },
{ -21523, 10, -4 },
{ 2309, 10, -4 },
{ -25437, 10, -4 },
{ 17622, 10, -4 },
{ -105, 10, -4 },
{ -27851, 10, -4 },
{ -1547, 10, -3 },
{ 9405, 10, -4 },
{ 1987, 10, -3 },
{ -7253, 10, -4 },
{ 51457, 10, -4 },
{ 30889, 10, -4 },
{ 46682, 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,
17,
22,
23,
23,
24,
24,
26,
27,
28,
31,
32,
33,
34,
36,
37
},
aid2 {
26,
27,
22,
28,
31,
33,
34,
29,
30,
29,
30,
32,
35,
35,
36,
37,
38,
38
}
}
}
}
}
},
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 { 824, 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 1
},
{
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 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 "2021.10.14"
},
value binary '00000371F07B31004000000000000000000000000001600000003060
C0000580000000015000001F04100000000C08C1D80C30C183C00008880225525000820000250A
1008889D0864C8082032E0D591842108609600E8C9871888008E40000000000001008000000000
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 "4-[(E)-[5-[(2-fluorophenyl)methyl]-4-oxo-1,5-benzothiazepi
n-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide"
},
{
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 "4-[(E)-[5-[(2-fluorophenyl)methyl]-4-oxo-1,5-benzothiazepi
n-2-ylidene]methyl]-N-[3-(1-pyrrolidinyl)propyl]benzamide"
},
{
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 "4-[(E)-[5-[(2-fluorophenyl)methyl]-4-oxo-1,5-benzot
hiazepin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide"
},
{
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 "4-[(E)-[5-[(2-fluorophenyl)methyl]-4-oxo-1,5-benzothiazepi
n-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide"
},
{
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 "4-[(E)-[5-[(2-fluorophenyl)methyl]-4-oxidanylidene-1,5-ben
zothiazepin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide"
},
{
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 "4-[(E)-[5-(2-fluorobenzyl)-4-keto-1,5-benzothiazepin-2-yli
dene]methyl]-N-(3-pyrrolidinopropyl)benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C31H32FN3O2S/c32-27-9-2-1-8-25(27)22-35-28-10-3-4
-11-29(28)38-26(21-30(35)36)20-23-12-14-24(15-13-23)31(37)33-16-7-19-34-17-5-6
-18-34/h1-4,8-15,20H,5-7,16-19,21-22H2,(H,33,37)/b26-20+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WGFCGKBPVWXKOX-LHLOQNFPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 52, 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 "529.21992661"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C31H32FN3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "529.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCN(C1)CCCNC(=O)C2=CC=C(C=C2)C=C3CC(=O)N(C4=CC=CC=C4S3)C
C5=CC=CC=C5F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCN(C1)CCCNC(=O)C2=CC=C(C=C2)/C=C/3\CC(=O)N(C4=CC=CC=C4S
3)CC5=CC=CC=C5F"
},
{
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 { 78, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "529.21992661"
}
},
count {
heavy-atom 38,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}