PC-Compounds ::= {
{
id {
id cid 71296123
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
12,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
20
},
aid2 {
6,
11,
13,
5,
11,
12,
11,
33,
6,
7,
21,
8,
22,
9,
23,
24,
10,
25,
26,
10,
27,
28,
29,
30,
13,
31,
32,
14,
15,
16,
17,
34,
18,
35,
19,
36,
19,
37,
20,
38,
39,
40
},
order {
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 5,
above 3,
top 6,
bottom 7,
below 21,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 5,
bottom 8,
below 22,
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
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 66353, 10, -4 },
{ 46783, 10, -4 },
{ 62619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 52619, 10, -4 },
{ 49889, 10, -4 },
{ 59674, 10, -4 },
{ 62781, 10, -4 },
{ 56103, 10, -4 },
{ 72566, 10, -4 },
{ 59209, 10, -4 },
{ 75673, 10, -4 },
{ 68994, 10, -4 },
{ 72101, 10, -4 },
{ 37977, 10, -4 },
{ 37977, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 65719, 10, -4 },
{ 50036, 10, -4 },
{ 76707, 10, -4 },
{ 55069, 10, -4 },
{ 81739, 10, -4 },
{ 77994, 10, -4 },
{ 74027, 10, -4 },
{ 66208, 10, -4 }
},
y {
{ -31865, 10, -4 },
{ -11646, 10, -4 },
{ -1577, 10, -3 },
{ -23818, 10, -4 },
{ -18818, 10, -4 },
{ -28818, 10, -4 },
{ -13818, 10, -4 },
{ -33818, 10, -4 },
{ -18818, 10, -4 },
{ -28818, 10, -4 },
{ -23818, 10, -4 },
{ -6265, 10, -4 },
{ -4203, 10, -4 },
{ 5302, 10, -4 },
{ 12745, 10, -4 },
{ 7364, 10, -4 },
{ 2225, 10, -3 },
{ 1687, 10, -3 },
{ 24313, 10, -4 },
{ 33818, 10, -4 },
{ -12653, 10, -4 },
{ -34983, 10, -4 },
{ -9068, 10, -4 },
{ -9068, 10, -4 },
{ -38567, 10, -4 },
{ -38567, 10, -4 },
{ -12992, 10, -4 },
{ -19894, 10, -4 },
{ -27741, 10, -4 },
{ -34644, 10, -4 },
{ -69, 10, -4 },
{ -5392, 10, -4 },
{ -29187, 10, -4 },
{ 11467, 10, -4 },
{ 275, 10, -3 },
{ 26865, 10, -4 },
{ 18148, 10, -4 },
{ 31892, 10, -4 },
{ 39711, 10, -4 },
{ 35744, 10, -4 }
},
style {
annotation {
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
14,
14,
15,
16,
17,
18
},
aid2 {
7,
8,
15,
16,
17,
18,
19,
19
}
}
}
}
}
},
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 1
},
{
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 '00000371E07B20004000000000000000000000000001600000003060
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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/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"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FXYNLEPRGXQCCR-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 { 36, 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 "288.12963444"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H20N2OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "288.4"
},
{
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"
},
{
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"
},
{
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 "288.12963444"
}
},
count {
heavy-atom 20,
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
}
}
}