PC-Compounds ::= {
{
id {
id cid 20885160
},
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
},
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,
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,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
16,
17,
18,
18,
19,
20,
20,
20,
21,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
16,
21,
15,
22,
7,
9,
10,
8,
15,
35,
14,
22,
45,
8,
27,
28,
29,
30,
11,
31,
32,
12,
33,
34,
36,
37,
38,
39,
40,
41,
15,
17,
18,
16,
17,
19,
42,
19,
43,
44,
21,
22,
23,
24,
25,
46,
26,
47,
26,
48,
49
},
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,
double,
single,
double,
single,
single,
single,
double,
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,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49
},
conformers {
{
x {
{ 109077, 10, -4 },
{ 68516, 10, -4 },
{ 118416, 10, -4 },
{ 36901, 10, -4 },
{ 63346, 10, -4 },
{ 104077, 10, -4 },
{ 46445, 10, -4 },
{ 53802, 10, -4 },
{ 29544, 10, -4 },
{ 34714, 10, -4 },
{ 2, 10, 0 },
{ 25169, 10, -4 },
{ 80247, 10, -4 },
{ 97842, 10, -4 },
{ 70703, 10, -4 },
{ 100068, 10, -4 },
{ 87937, 10, -4 },
{ 82565, 10, -4 },
{ 92542, 10, -4 },
{ 120312, 10, -4 },
{ 118087, 10, -4 },
{ 114077, 10, -4 },
{ 130217, 10, -4 },
{ 125612, 10, -4 },
{ 137907, 10, -4 },
{ 135589, 10, -4 },
{ 43595, 10, -4 },
{ 51373, 10, -4 },
{ 56652, 10, -4 },
{ 48874, 10, -4 },
{ 26694, 10, -4 },
{ 34472, 10, -4 },
{ 40907, 10, -4 },
{ 35508, 10, -4 },
{ 64703, 10, -4 },
{ 2185, 10, -3 },
{ 14083, 10, -4 },
{ 1815, 10, -3 },
{ 2702, 10, -3 },
{ 19252, 10, -4 },
{ 23319, 10, -4 },
{ 86628, 10, -4 },
{ 78036, 10, -4 },
{ 93991, 10, -4 },
{ 101387, 10, -4 },
{ 131527, 10, -4 },
{ 124163, 10, -4 },
{ 143825, 10, -4 },
{ 140118, 10, -4 }
},
y {
{ -14026, 10, -4 },
{ 9002, 10, -4 },
{ 1689, 10, -3 },
{ -8334, 10, -4 },
{ -753, 10, -3 },
{ 788, 10, -3 },
{ -11318, 10, -4 },
{ -4545, 10, -4 },
{ -15107, 10, -4 },
{ 1424, 10, -4 },
{ -12123, 10, -4 },
{ 4408, 10, -4 },
{ -3741, 10, -4 },
{ 62, 10, -4 },
{ -756, 10, -4 },
{ -9688, 10, -4 },
{ 3285, 10, -4 },
{ -13896, 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 },
{ -16825, 10, -4 },
{ -15081, 10, -4 },
{ 961, 10, -4 },
{ -782, 10, -4 },
{ -20614, 10, -4 },
{ -1887, 10, -3 },
{ 1709, 10, -4 },
{ 7573, 10, -4 },
{ -13579, 10, -4 },
{ -6206, 10, -4 },
{ -10273, 10, -4 },
{ -1804, 10, -3 },
{ 10326, 10, -4 },
{ 6259, 10, -4 },
{ -1509, 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 {
13,
13,
14,
14,
16,
18,
20,
20,
21,
23,
24,
25
},
aid2 {
17,
18,
16,
17,
19,
19,
21,
23,
24,
25,
26,
26
}
}
}
}
}
},
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 { 497, 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 6
},
{
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 '00000371E07B30004000000000000000000000000000000000003060
00000580000000014000001E04100000000C08C1D80432C183C00008880225525000820000250A
1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000
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-[2-(diethylamino)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiaz
epine-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-[2-(diethylamino)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiaz
epine-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-[2-(diethylamino)ethyl]-6-oxo-5H-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-[2-(diethylamino)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiaz
epine-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-[2-(diethylamino)ethyl]-6-oxidanylidene-5H-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-[2-(diethylamino)ethyl]-6-keto-5H-benzo[b][1,4]benzothia
zepine-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/C20H23N3O2S/c1-3-23(4-2)12-11-21-19(24)14-9-10-18
-16(13-14)22-20(25)15-7-5-6-8-17(15)26-18/h5-10,13H,3-4,11-12H2,1-2H3,(H,21,24
)(H,22,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WBWLSSSPKQWRNT-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 { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "369.15109816"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H23N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "369.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CC)CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CC)CCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2"
},
{
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 "369.15109816"
}
},
count {
heavy-atom 26,
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
}
}
}