PC-Compounds ::= {
{
id {
id cid 60374472
},
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,
8,
8,
8,
9,
10,
10,
10,
11,
13,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
19,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24
},
aid2 {
9,
14,
20,
12,
18,
10,
12,
19,
7,
18,
33,
9,
11,
11,
12,
15,
17,
16,
25,
26,
27,
14,
18,
28,
29,
30,
31,
17,
32,
20,
21,
34,
35,
36,
37,
22,
23,
38,
24,
39,
24,
40,
41
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
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,
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
},
conformers {
{
x {
{ 35984, 10, -4 },
{ 105046, 10, -4 },
{ 70405, 10, -4 },
{ 2, 10, 0 },
{ 79123, 10, -4 },
{ 35984, 10, -4 },
{ 43802, 10, -4 },
{ 61803, 10, -4 },
{ 43802, 10, -4 },
{ 87764, 10, -4 },
{ 52742, 10, -4 },
{ 70444, 10, -4 },
{ 21896, 10, -4 },
{ 26235, 10, -4 },
{ 61803, 10, -4 },
{ 96443, 10, -4 },
{ 52742, 10, -4 },
{ 26235, 10, -4 },
{ 79162, 10, -4 },
{ 105084, 10, -4 },
{ 96482, 10, -4 },
{ 113764, 10, -4 },
{ 105161, 10, -4 },
{ 113802, 10, -4 },
{ 91731, 10, -4 },
{ 8376, 10, -3 },
{ 5267, 10, -3 },
{ 17049, 10, -4 },
{ 17049, 10, -4 },
{ 2019, 10, -3 },
{ 26235, 10, -4 },
{ 6716, 10, -3 },
{ 37364, 10, -4 },
{ 5267, 10, -3 },
{ 72962, 10, -4 },
{ 79185, 10, -4 },
{ 85361, 10, -4 },
{ 91125, 10, -4 },
{ 119121, 10, -4 },
{ 105185, 10, -4 },
{ 119184, 10, -4 }
},
y {
{ -15805, 10, -4 },
{ 15805, 10, -4 },
{ 15671, 10, -4 },
{ 12258, 10, -4 },
{ 705, 10, -4 },
{ 6665, 10, -4 },
{ 43, 10, -3 },
{ 638, 10, -4 },
{ -957, 10, -3 },
{ 5738, 10, -4 },
{ 5777, 10, -4 },
{ 5671, 10, -4 },
{ -457, 10, -3 },
{ -1358, 10, -3 },
{ -9778, 10, -4 },
{ 772, 10, -4 },
{ -14917, 10, -4 },
{ 444, 10, -3 },
{ -9295, 10, -4 },
{ 5805, 10, -4 },
{ -9228, 10, -4 },
{ 838, 10, -4 },
{ -14195, 10, -4 },
{ -9162, 10, -4 },
{ 10503, 10, -4 },
{ 10472, 10, -4 },
{ 11976, 10, -4 },
{ -704, 10, -4 },
{ -8436, 10, -4 },
{ -14959, 10, -4 },
{ -1978, 10, -3 },
{ -12899, 10, -4 },
{ 12709, 10, -4 },
{ -21116, 10, -4 },
{ -9319, 10, -4 },
{ -15495, 10, -4 },
{ -9271, 10, -4 },
{ -12349, 10, -4 },
{ 3959, 10, -4 },
{ -20395, 10, -4 },
{ -12241, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
15,
16,
16,
20,
21,
22,
23
},
aid2 {
9,
11,
11,
15,
17,
17,
20,
21,
22,
23,
24,
24
}
}
}
}
}
},
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 3
},
{
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
1008881D0864C8082032E09591842108609600E8C9871C88008E10000040000001002000008000
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-[(2-fluorophenyl)methyl]-N-methyl-4-oxo-3,5-dihydro-2H-1
,5-benzothiazepine-7-carboxamide"
},
{
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-[(2-fluorophenyl)methyl]-N-methyl-4-oxo-3,5-dihydro-2H-1
,5-benzothiazepine-7-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2-fluorophenyl)methyl]-N-methyl-4-oxo-3,
5-dihydro-2H-1,5-benzothiazepine-7-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2-fluorophenyl)methyl]-N-methyl-4-oxo-3,5-dihydro-2H-1
,5-benzothiazepine-7-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[(2-fluorophenyl)methyl]-N-methyl-4-oxidanylidene-3,5-di
hydro-2H-1,5-benzothiazepine-7-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(2-fluorobenzyl)-4-keto-N-methyl-3,5-dihydro-2H-1,5-benz
othiazepine-7-carboxamide"
},
{
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/c1-21(11-13-4-2-3-5-14(13)19)18(23)1
2-6-7-16-15(10-12)20-17(22)8-9-24-16/h2-7,10H,8-9,11H2,1H3,(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 "XESUQJKJTKFWLH-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 { 24, 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 "CN(CC1=CC=CC=C1F)C(=O)C2=CC3=C(C=C2)SCCC(=O)N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(CC1=CC=CC=C1F)C(=O)C2=CC3=C(C=C2)SCCC(=O)N3"
},
{
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
}
}
}