PC-Compounds ::= {
{
id {
id cid 11957178
},
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
},
element {
s,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
10,
10,
11,
11,
12,
13,
13,
14,
15,
16,
16,
16,
17,
19,
19,
20,
20,
21,
21,
22
},
aid2 {
14,
17,
9,
18,
6,
9,
28,
12,
18,
32,
7,
8,
23,
8,
24,
25,
26,
27,
10,
11,
13,
12,
29,
14,
15,
30,
15,
31,
17,
18,
19,
20,
21,
33,
22,
34,
22,
35,
36
},
order {
single,
single,
double,
double,
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
},
conformers {
{
x {
{ 85033, 10, -4 },
{ 44471, 10, -4 },
{ 94372, 10, -4 },
{ 39302, 10, -4 },
{ 80033, 10, -4 },
{ 29758, 10, -4 },
{ 22984, 10, -4 },
{ 2, 10, 0 },
{ 46659, 10, -4 },
{ 56203, 10, -4 },
{ 63893, 10, -4 },
{ 73798, 10, -4 },
{ 58521, 10, -4 },
{ 76023, 10, -4 },
{ 68498, 10, -4 },
{ 96268, 10, -4 },
{ 94043, 10, -4 },
{ 90033, 10, -4 },
{ 106173, 10, -4 },
{ 101568, 10, -4 },
{ 113863, 10, -4 },
{ 111545, 10, -4 },
{ 33077, 10, -4 },
{ 26747, 10, -4 },
{ 17478, 10, -4 },
{ 13851, 10, -4 },
{ 20285, 10, -4 },
{ 40658, 10, -4 },
{ 62584, 10, -4 },
{ 53992, 10, -4 },
{ 69947, 10, -4 },
{ 77343, 10, -4 },
{ 107483, 10, -4 },
{ 100119, 10, -4 },
{ 119781, 10, -4 },
{ 116074, 10, -4 }
},
y {
{ -14026, 10, -4 },
{ 9002, 10, -4 },
{ 1689, 10, -3 },
{ -753, 10, -3 },
{ 788, 10, -3 },
{ -4545, 10, -4 },
{ 2812, 10, -4 },
{ -6733, 10, -4 },
{ -756, 10, -4 },
{ -3741, 10, -4 },
{ 3285, 10, -4 },
{ 62, 10, -4 },
{ -13896, 10, -4 },
{ -9688, 10, -4 },
{ -16889, 10, -4 },
{ 62, 10, -4 },
{ -9688, 10, -4 },
{ 788, 10, -3 },
{ 3285, 10, -4 },
{ -1689, 10, -3 },
{ -3741, 10, -4 },
{ -13896, 10, -4 },
{ 692, 10, -4 },
{ 7739, 10, -4 },
{ 5661, 10, -4 },
{ -5938, 10, -4 },
{ -12926, 10, -4 },
{ -13579, 10, -4 },
{ 9345, 10, -4 },
{ -1813, 10, -3 },
{ -22918, 10, -4 },
{ 13466, 10, -4 },
{ 9345, 10, -4 },
{ -22918, 10, -4 },
{ -1891, 10, -4 },
{ -18131, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
12,
13,
14,
16,
16,
17,
19,
20,
21
},
aid2 {
11,
13,
12,
14,
15,
15,
17,
19,
20,
21,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 466, 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 3
},
{
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 2
},
{
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 '00000371C07B30004000000000000000000018000000000000003060
00000580000000014000001E04100000000C28C1D80430C182C00008880225525000820000250A
1008889D0864C8082032E09591842108609600E8C9871C88008E10000040000401002000008000
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-cyclopropyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carb
oxamide"
},
{
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-cyclopropyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carb
oxamide"
},
{
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-cyclopropyl-6-oxo-5H-benzo[b][1,4]benzothi
azepine-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-cyclopropyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carb
oxamide"
},
{
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-cyclopropyl-6-oxidanylidene-5H-benzo[b][1,4]benzothiazep
ine-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-cyclopropyl-6-keto-5H-benzo[b][1,4]benzothiazepine-3-car
boxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H14N2O2S/c20-16(18-11-6-7-11)10-5-8-15-13(9-10
)19-17(21)12-3-1-2-4-14(12)22-15/h1-5,8-9,11H,6-7H2,(H,18,20)(H,19,21)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BAWIBKGOMJWPDH-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 { 27, 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 "310.07759887"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H14N2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "310.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC1NC(=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 "C1CC1NC(=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 { 835, 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 "310.07759887"
}
},
count {
heavy-atom 22,
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
}
}
}