PC-Compounds ::= {
{
id {
id cid 71296122
},
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
},
element {
br,
s,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
13,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
21
},
aid2 {
42,
7,
12,
14,
6,
12,
13,
12,
34,
7,
8,
22,
9,
23,
10,
24,
25,
11,
26,
27,
11,
28,
29,
30,
31,
14,
32,
33,
15,
16,
17,
18,
35,
19,
36,
20,
37,
20,
38,
21,
39,
40,
41
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
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,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 7,
bottom 8,
below 22,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 2,
top 6,
bottom 9,
below 23,
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
},
conformers {
{
x {
{ 87824, 10, -4 },
{ 32888, 10, -4 },
{ 52459, 10, -4 },
{ 32888, 10, -4 },
{ 48725, 10, -4 },
{ 23426, 10, -4 },
{ 23426, 10, -4 },
{ 14766, 10, -4 },
{ 14766, 10, -4 },
{ 6106, 10, -4 },
{ 6106, 10, -4 },
{ 38725, 10, -4 },
{ 35995, 10, -4 },
{ 4578, 10, -3 },
{ 48887, 10, -4 },
{ 42208, 10, -4 },
{ 58672, 10, -4 },
{ 45315, 10, -4 },
{ 61778, 10, -4 },
{ 551, 10, -2 },
{ 58207, 10, -4 },
{ 24082, 10, -4 },
{ 24082, 10, -4 },
{ 18751, 10, -4 },
{ 10781, 10, -4 },
{ 10781, 10, -4 },
{ 18751, 10, -4 },
{ 3985, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 3985, 10, -4 },
{ 3579, 10, -3 },
{ 29857, 10, -4 },
{ 51825, 10, -4 },
{ 36142, 10, -4 },
{ 62812, 10, -4 },
{ 41174, 10, -4 },
{ 67845, 10, -4 },
{ 641, 10, -2 },
{ 60133, 10, -4 },
{ 52314, 10, -4 },
{ 97824, 10, -4 }
},
y {
{ 36642, 10, -4 },
{ 6702, 10, -4 },
{ 26921, 10, -4 },
{ 22797, 10, -4 },
{ 1475, 10, -3 },
{ 1975, 10, -3 },
{ 9749, 10, -4 },
{ 2475, 10, -3 },
{ 4749, 10, -4 },
{ 1975, 10, -3 },
{ 9749, 10, -4 },
{ 1475, 10, -3 },
{ 32302, 10, -4 },
{ 34364, 10, -4 },
{ 43869, 10, -4 },
{ 51312, 10, -4 },
{ 45932, 10, -4 },
{ 60818, 10, -4 },
{ 55437, 10, -4 },
{ 6288, 10, -3 },
{ 72385, 10, -4 },
{ 25915, 10, -4 },
{ 3584, 10, -4 },
{ 29499, 10, -4 },
{ 29499, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 25576, 10, -4 },
{ 18673, 10, -4 },
{ 10826, 10, -4 },
{ 3923, 10, -4 },
{ 38499, 10, -4 },
{ 33176, 10, -4 },
{ 938, 10, -3 },
{ 50034, 10, -4 },
{ 41317, 10, -4 },
{ 65432, 10, -4 },
{ 56715, 10, -4 },
{ 70459, 10, -4 },
{ 78278, 10, -4 },
{ 74311, 10, -4 },
{ 36642, 10, -4 }
},
style {
annotation {
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
15,
15,
16,
17,
18,
19
},
aid2 {
8,
9,
16,
17,
18,
19,
20,
20
}
}
}
}
}
},
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 { 39, 10, 1 }
},
{
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 3
},
{
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 3
},
{
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 '00000371E07B20004010000000000000000000000001600000003060
00000000000058010000001E04100000000C2CC5D804B30083400008A802A0522000020200E400
100988018800C8082032A09D318421002080008889871888C08E40000000000000008000000000
000200000000000000'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 "2-(2-imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-
1-(p-tolyl)ethanone;hydrobromide"
},
{
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 "2-(2-imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-
1-(4-methylphenyl)ethanone;hydrobromide"
},
{
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 "2-(2-imino-3a,4,5,6,7,7a-hexahydro-1,3-benzo
thiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide"
},
{
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 "2-(2-imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-
1-(4-methylphenyl)ethanone;hydrobromide"
},
{
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 "2-(2-azanylidene-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-
3-yl)-1-(4-methylphenyl)ethanone;hydrobromide"
},
{
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 "2-(2-imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-
1-(p-tolyl)ethanone;hydrobromide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H20N2OS.BrH/c1-11-6-8-12(9-7-11)14(19)10-18-13
-4-2-3-5-15(13)20-16(18)17;/h6-9,13,15,17H,2-5,10H2,1H3;1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FKSAFKFOMZQPFH-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "368.05580"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H21BrN2OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "369.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)C(=O)CN2C3CCCCC3SC2=N.Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)C(=O)CN2C3CCCCC3SC2=N.Br"
},
{
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 { 695, 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 "368.05580"
}
},
count {
heavy-atom 21,
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 2,
tautomers -1
}
}
}