PC-Compounds ::= {
{
id {
id cid 60537167
},
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
},
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,
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,
7,
8,
8,
9,
9,
10,
10,
11,
12,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
27,
27,
27,
28,
28,
28
},
aid2 {
8,
11,
13,
26,
9,
10,
13,
15,
19,
43,
24,
26,
52,
8,
9,
29,
30,
12,
31,
32,
33,
11,
14,
16,
34,
35,
36,
15,
17,
37,
38,
39,
18,
40,
18,
41,
42,
20,
22,
21,
44,
23,
26,
25,
45,
25,
46,
27,
47,
48,
49,
28,
50,
51,
53,
54,
55
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 7,
bottom 12,
below 31,
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
},
conformers {
{
x {
{ 90425, 10, -4 },
{ 102206, 10, -4 },
{ 51547, 10, -4 },
{ 90425, 10, -4 },
{ 87545, 10, -4 },
{ 46442, 10, -4 },
{ 76337, 10, -4 },
{ 80676, 10, -4 },
{ 80676, 10, -4 },
{ 98243, 10, -4 },
{ 98243, 10, -4 },
{ 74441, 10, -4 },
{ 9265, 10, -3 },
{ 107183, 10, -4 },
{ 8532, 10, -3 },
{ 107183, 10, -4 },
{ 116243, 10, -4 },
{ 116243, 10, -4 },
{ 80214, 10, -4 },
{ 70659, 10, -4 },
{ 63328, 10, -4 },
{ 8244, 10, -3 },
{ 65553, 10, -4 },
{ 36886, 10, -4 },
{ 75109, 10, -4 },
{ 53772, 10, -4 },
{ 29556, 10, -4 },
{ 2, 10, 0 },
{ 7149, 10, -3 },
{ 7149, 10, -3 },
{ 82724, 10, -4 },
{ 80676, 10, -4 },
{ 74631, 10, -4 },
{ 69594, 10, -4 },
{ 70575, 10, -4 },
{ 79288, 10, -4 },
{ 107111, 10, -4 },
{ 79607, 10, -4 },
{ 81956, 10, -4 },
{ 107111, 10, -4 },
{ 121601, 10, -4 },
{ 121601, 10, -4 },
{ 9347, 10, -3 },
{ 69279, 10, -4 },
{ 88364, 10, -4 },
{ 61008, 10, -4 },
{ 31944, 10, -4 },
{ 39715, 10, -4 },
{ 76489, 10, -4 },
{ 34498, 10, -4 },
{ 26727, 10, -4 },
{ 47822, 10, -4 },
{ 18172, 10, -4 },
{ 14075, 10, -4 },
{ 21828, 10, -4 }
},
y {
{ -33265, 10, -4 },
{ 1902, 10, -4 },
{ 13464, 10, -4 },
{ -10795, 10, -4 },
{ 15505, 10, -4 },
{ 30015, 10, -4 },
{ -2203, 10, -3 },
{ -3104, 10, -3 },
{ -1302, 10, -3 },
{ -1703, 10, -3 },
{ -2703, 10, -3 },
{ -38858, 10, -4 },
{ -1046, 10, -4 },
{ -11683, 10, -4 },
{ 5756, 10, -4 },
{ -32377, 10, -4 },
{ -16822, 10, -4 },
{ -27238, 10, -4 },
{ 22307, 10, -4 },
{ 19359, 10, -4 },
{ 26161, 10, -4 },
{ 32056, 10, -4 },
{ 3591, 10, -3 },
{ 27068, 10, -4 },
{ 38858, 10, -4 },
{ 23214, 10, -4 },
{ 3387, 10, -3 },
{ 30922, 10, -4 },
{ -18164, 10, -4 },
{ -25896, 10, -4 },
{ -36892, 10, -4 },
{ -682, 10, -3 },
{ -11641, 10, -4 },
{ -34992, 10, -4 },
{ -43705, 10, -4 },
{ -42724, 10, -4 },
{ -5484, 10, -4 },
{ 8164, 10, -4 },
{ 548, 10, -4 },
{ -38576, 10, -4 },
{ -13701, 10, -4 },
{ -30359, 10, -4 },
{ 17333, 10, -4 },
{ 13315, 10, -4 },
{ 33884, 10, -4 },
{ 40127, 10, -4 },
{ 23324, 10, -4 },
{ 2155, 10, -3 },
{ 44902, 10, -4 },
{ 37613, 10, -4 },
{ 39387, 10, -4 },
{ 3606, 10, -3 },
{ 36846, 10, -4 },
{ 29094, 10, -4 },
{ 24997, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
10,
10,
11,
14,
16,
17,
19,
19,
20,
21,
22,
23
},
aid2 {
12,
11,
14,
16,
17,
18,
18,
20,
22,
21,
23,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 53, 10, 1 }
},
{
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 2
},
{
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 6
},
{
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 '00000371E07B30004000000000000000000000000000000000003060
00000580000000014000001E04100000000C08C5D804B2C183C00008880225525000820000250A
1008889D8864C8086032E095B1942108609600E8C9871C88008E00000040000001000000008000
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 "3-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-
oxo-ethyl]amino]-N-propyl-benzamide"
},
{
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 "3-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-
oxoethyl]amino]-N-propylbenzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5
-yl)-2-oxoethyl]amino]-N-propylbenzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-
oxoethyl]amino]-N-propylbenzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-
oxidanylidene-ethyl]amino]-N-propyl-benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[[2-keto-2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5
-yl)ethyl]amino]-N-propyl-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H27N3O2S/c1-3-12-23-22(27)17-7-6-8-18(14-17)24
-15-21(26)25-13-11-16(2)28-20-10-5-4-9-19(20)25/h4-10,14,16,24H,3,11-13,15H2,1
-2H3,(H,23,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "UGBYRKPKMXUPES-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 { 42, 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 "397.18239829"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H27N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "397.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCNC(=O)C1=CC(=CC=C1)NCC(=O)N2CCC(SC3=CC=CC=C32)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCNC(=O)C1=CC(=CC=C1)NCC(=O)N2CCC(SC3=CC=CC=C32)C"
},
{
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 { 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 "397.18239829"
}
},
count {
heavy-atom 28,
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
}
}
}