PC-Compounds ::= {
{
id {
id cid 20885143
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
21,
21,
22,
23,
24,
24,
24,
25,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
22,
25,
17,
26,
10,
11,
12,
16,
17,
51,
20,
26,
55,
9,
10,
13,
31,
9,
11,
14,
32,
33,
34,
35,
36,
37,
38,
15,
39,
40,
41,
42,
43,
44,
45,
46,
16,
47,
48,
49,
50,
18,
19,
21,
20,
52,
22,
23,
53,
23,
54,
25,
26,
27,
28,
29,
56,
30,
57,
30,
58,
59
},
order {
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,
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
}
},
stereo {
tetrahedral {
center 7,
above 9,
top 10,
bottom 13,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 9,
top 11,
bottom 14,
below 32,
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,
56,
57,
58,
59
},
conformers {
{
x {
{ 125978, 10, -4 },
{ 85416, 10, -4 },
{ 135317, 10, -4 },
{ 46445, 10, -4 },
{ 80247, 10, -4 },
{ 120978, 10, -4 },
{ 29544, 10, -4 },
{ 41276, 10, -4 },
{ 31732, 10, -4 },
{ 36901, 10, -4 },
{ 48633, 10, -4 },
{ 53802, 10, -4 },
{ 2, 10, 0 },
{ 43464, 10, -4 },
{ 63346, 10, -4 },
{ 70703, 10, -4 },
{ 87604, 10, -4 },
{ 97148, 10, -4 },
{ 104838, 10, -4 },
{ 114743, 10, -4 },
{ 99466, 10, -4 },
{ 116969, 10, -4 },
{ 109443, 10, -4 },
{ 137213, 10, -4 },
{ 134988, 10, -4 },
{ 130978, 10, -4 },
{ 147118, 10, -4 },
{ 142513, 10, -4 },
{ 154808, 10, -4 },
{ 15249, 10, -3 },
{ 24983, 10, -4 },
{ 36715, 10, -4 },
{ 25538, 10, -4 },
{ 30937, 10, -4 },
{ 39751, 10, -4 },
{ 31973, 10, -4 },
{ 51976, 10, -4 },
{ 54355, 10, -4 },
{ 56652, 10, -4 },
{ 48874, 10, -4 },
{ 2185, 10, -3 },
{ 14083, 10, -4 },
{ 1815, 10, -3 },
{ 37414, 10, -4 },
{ 4482, 10, -3 },
{ 49514, 10, -4 },
{ 60496, 10, -4 },
{ 68274, 10, -4 },
{ 73553, 10, -4 },
{ 65775, 10, -4 },
{ 81604, 10, -4 },
{ 103529, 10, -4 },
{ 94937, 10, -4 },
{ 110892, 10, -4 },
{ 118288, 10, -4 },
{ 148428, 10, -4 },
{ 141064, 10, -4 },
{ 160726, 10, -4 },
{ 157019, 10, -4 }
},
y {
{ -1773, 10, -4 },
{ 21255, 10, -4 },
{ 29143, 10, -4 },
{ -2854, 10, -4 },
{ 4724, 10, -4 },
{ 20133, 10, -4 },
{ -6643, 10, -4 },
{ -19385, 10, -4 },
{ -16401, 10, -4 },
{ 13, 10, -3 },
{ -12612, 10, -4 },
{ 3919, 10, -4 },
{ -3658, 10, -4 },
{ -29143, 10, -4 },
{ 935, 10, -4 },
{ 7708, 10, -4 },
{ 11497, 10, -4 },
{ 8513, 10, -4 },
{ 15539, 10, -4 },
{ 12315, 10, -4 },
{ -1642, 10, -4 },
{ 2566, 10, -4 },
{ -4636, 10, -4 },
{ 12315, 10, -4 },
{ 2566, 10, -4 },
{ 20133, 10, -4 },
{ 15538, 10, -4 },
{ -4636, 10, -4 },
{ 8512, 10, -4 },
{ -1643, 10, -4 },
{ -10842, 10, -4 },
{ -23585, 10, -4 },
{ -16686, 10, -4 },
{ -2255, 10, -3 },
{ 5637, 10, -4 },
{ 3893, 10, -4 },
{ -17833, 10, -4 },
{ -10226, 10, -4 },
{ 9426, 10, -4 },
{ 7682, 10, -4 },
{ 2259, 10, -4 },
{ -1808, 10, -4 },
{ -9576, 10, -4 },
{ -30499, 10, -4 },
{ -35193, 10, -4 },
{ -27787, 10, -4 },
{ -4571, 10, -4 },
{ -2828, 10, -4 },
{ 13214, 10, -4 },
{ 11471, 10, -4 },
{ -1326, 10, -4 },
{ 21599, 10, -4 },
{ -5877, 10, -4 },
{ -10664, 10, -4 },
{ 25719, 10, -4 },
{ 21598, 10, -4 },
{ -10664, 10, -4 },
{ 10363, 10, -4 },
{ -5877, 10, -4 }
},
style {
annotation {
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
18,
18,
19,
20,
21,
22,
24,
24,
25,
27,
28,
29
},
aid2 {
13,
14,
19,
21,
20,
22,
23,
23,
25,
27,
28,
29,
30,
30
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 605, 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 4
},
{
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 5
},
{
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 '00000371E07B30004000000000000000000000000000000000003C60
80000580000000014000001E04100000000D08C1D80432C183C00008880225525000820000250A
1008889D0864C8082032E0D591842108609600E8C9871C88008E10000040000401002000008000
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-[3-(3,5-dimethyl-1-piperidyl)propyl]-6-oxo-5H-benzo[b][1
,4]benzothiazepine-3-carboxamide"
},
{
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-[3-(3,5-dimethyl-1-piperidinyl)propyl]-6-oxo-5H-benzo[b]
[1,4]benzothiazepine-3-carboxamide"
},
{
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-[3-(3,5-dimethylpiperidin-1-yl)propyl]-6-oxo-5
H-benzo[b][1,4]benzothiazepine-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-[3-(3,5-dimethylpiperidin-1-yl)propyl]-6-oxo-5H-benzo[b]
[1,4]benzothiazepine-3-carboxamide"
},
{
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-[3-(3,5-dimethylpiperidin-1-yl)propyl]-6-oxidanylidene-5
H-benzo[b][1,4]benzothiazepine-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-[3-(3,5-dimethylpiperidino)propyl]-6-keto-5H-benzo[b][1,
4]benzothiazepine-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H29N3O2S/c1-16-12-17(2)15-27(14-16)11-5-10-25-
23(28)18-8-9-22-20(13-18)26-24(29)19-6-3-4-7-21(19)30-22/h3-4,6-9,13,16-17H,5,
10-12,14-15H2,1-2H3,(H,25,28)(H,26,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BOTWRIPCHUAZIU-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 { 43, 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 "423.19804835"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H29N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "423.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC(CN(C1)CCCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC(CN(C1)CCCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3)C"
},
{
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 { 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 "423.19804835"
}
},
count {
heavy-atom 30,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}