PC-Compounds ::= {
{
id {
id cid 60567196
},
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
},
element {
s,
f,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
21,
21,
22,
23,
24,
24,
24
},
aid2 {
10,
11,
19,
12,
23,
7,
9,
12,
20,
23,
38,
8,
25,
26,
10,
27,
28,
11,
13,
29,
30,
15,
14,
16,
31,
17,
19,
18,
32,
18,
33,
20,
34,
35,
21,
22,
22,
36,
37,
24,
39,
40,
41
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 44872, 10, -4 },
{ 27985, 10, -4 },
{ 56653, 10, -4 },
{ 2, 10, 0 },
{ 44872, 10, -4 },
{ 36886, 10, -4 },
{ 35122, 10, -4 },
{ 30784, 10, -4 },
{ 5269, 10, -3 },
{ 35122, 10, -4 },
{ 5269, 10, -3 },
{ 47097, 10, -4 },
{ 61629, 10, -4 },
{ 39766, 10, -4 },
{ 61629, 10, -4 },
{ 7069, 10, -3 },
{ 41992, 10, -4 },
{ 7069, 10, -3 },
{ 30211, 10, -4 },
{ 34661, 10, -4 },
{ 2288, 10, -3 },
{ 25105, 10, -4 },
{ 29556, 10, -4 },
{ 31781, 10, -4 },
{ 35122, 10, -4 },
{ 29078, 10, -4 },
{ 25936, 10, -4 },
{ 25936, 10, -4 },
{ 29078, 10, -4 },
{ 35122, 10, -4 },
{ 61558, 10, -4 },
{ 61558, 10, -4 },
{ 76047, 10, -4 },
{ 47916, 10, -4 },
{ 76047, 10, -4 },
{ 16956, 10, -4 },
{ 2056, 10, -3 },
{ 42811, 10, -4 },
{ 37826, 10, -4 },
{ 33161, 10, -4 },
{ 25736, 10, -4 }
},
y {
{ -40936, 10, -4 },
{ -14612, 10, -4 },
{ -5769, 10, -4 },
{ 28239, 10, -4 },
{ -18466, 10, -4 },
{ 24385, 10, -4 },
{ -20692, 10, -4 },
{ -29701, 10, -4 },
{ -24701, 10, -4 },
{ -38711, 10, -4 },
{ -34701, 10, -4 },
{ -8717, 10, -4 },
{ -19354, 10, -4 },
{ -1915, 10, -4 },
{ -40048, 10, -4 },
{ -24493, 10, -4 },
{ 7834, 10, -4 },
{ -34909, 10, -4 },
{ -4863, 10, -4 },
{ 14636, 10, -4 },
{ 1939, 10, -4 },
{ 11688, 10, -4 },
{ 31187, 10, -4 },
{ 40936, 10, -4 },
{ -14492, 10, -4 },
{ -19312, 10, -4 },
{ -25835, 10, -4 },
{ -33567, 10, -4 },
{ -4009, 10, -3 },
{ -44911, 10, -4 },
{ -13155, 10, -4 },
{ -46247, 10, -4 },
{ -21372, 10, -4 },
{ 9662, 10, -4 },
{ -3803, 10, -3 },
{ 111, 10, -4 },
{ 15905, 10, -4 },
{ 26212, 10, -4 },
{ 39556, 10, -4 },
{ 46981, 10, -4 },
{ 42316, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
11,
13,
14,
14,
15,
16,
17,
19,
20,
21
},
aid2 {
11,
13,
15,
16,
17,
19,
18,
18,
20,
21,
22,
22
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 476, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B31004000000000000000000000000000000000003060
00000580000000014000001F04100000000C08C5D80CB2C183C00008880225525000820000250A
1008881D0864C8082032E09591842108609600E8C9871C88008E00000040000001000000008000
000200000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-4-flu
oro-phenyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[3-[3,4-dihydro-2H-1,5-benzothiazepin-5-yl(oxo)methyl]-4
-fluorophenyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[3-(3,4-dihydro-2H-1,5-benzothiazepine-5-c
arbonyl)-4-fluorophenyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-4-flu
orophenyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylcarbonyl)-4-fl
uoranyl-phenyl]ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-4-flu
oro-phenyl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C18H17FN2O2S/c1-12(22)20-13-7-8-15(19)14(11-13)18
(23)21-9-4-10-24-17-6-3-2-5-16(17)21/h2-3,5-8,11H,4,9-10H2,1H3,(H,20,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "QRFNSPDQANTAAV-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 29, 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 "344.09947712"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C18H17FN2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "344.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)NC1=CC(=C(C=C1)F)C(=O)N2CCCSC3=CC=CC=C32"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)NC1=CC(=C(C=C1)F)C(=O)N2CCCSC3=CC=CC=C32"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 747, 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 "344.09947712"
}
},
count {
heavy-atom 24,
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
}
}
}