PC-Compounds ::= {
{
id {
id cid 25533881
},
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
},
element {
s,
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,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
12,
12,
12,
14,
14,
14,
14,
15,
15,
15,
17,
17,
17,
18,
19,
19,
20,
20,
21
},
aid2 {
10,
13,
18,
21,
16,
11,
13,
13,
16,
32,
7,
8,
12,
22,
9,
23,
24,
10,
25,
26,
11,
27,
28,
11,
29,
30,
31,
15,
16,
35,
36,
17,
33,
34,
18,
37,
38,
19,
20,
39,
21,
40,
41
},
order {
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 8,
bottom 12,
below 22,
parity clockwise,
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
},
conformers {
{
x {
{ 55443, 10, -4 },
{ 102212, 10, -4 },
{ 71279, 10, -4 },
{ 55443, 10, -4 },
{ 71279, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 61279, 10, -4 },
{ 86279, 10, -4 },
{ 91279, 10, -4 },
{ 76279, 10, -4 },
{ 101279, 10, -4 },
{ 106279, 10, -4 },
{ 116224, 10, -4 },
{ 118303, 10, -4 },
{ 109643, 10, -4 },
{ 2866, 10, -3 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 74379, 10, -4 },
{ 85453, 10, -4 },
{ 92356, 10, -4 },
{ 92105, 10, -4 },
{ 85202, 10, -4 },
{ 107105, 10, -4 },
{ 100202, 10, -4 },
{ 120373, 10, -4 },
{ 123967, 10, -4 },
{ 108995, 10, -4 }
},
y {
{ 23951, 10, -4 },
{ -19212, 10, -4 },
{ -1417, 10, -4 },
{ 7856, 10, -4 },
{ 15904, 10, -4 },
{ 20904, 10, -4 },
{ 10904, 10, -4 },
{ 25904, 10, -4 },
{ 5904, 10, -4 },
{ 20904, 10, -4 },
{ 10904, 10, -4 },
{ 25904, 10, -4 },
{ 15904, 10, -4 },
{ 7244, 10, -4 },
{ -1417, 10, -4 },
{ 7244, 10, -4 },
{ -1417, 10, -4 },
{ -10077, 10, -4 },
{ -11122, 10, -4 },
{ -20904, 10, -4 },
{ -25904, 10, -4 },
{ 27104, 10, -4 },
{ 1198, 10, -3 },
{ 5078, 10, -4 },
{ 30653, 10, -4 },
{ 30653, 10, -4 },
{ 1154, 10, -4 },
{ 1154, 10, -4 },
{ 31273, 10, -4 },
{ 29004, 10, -4 },
{ 20534, 10, -4 },
{ 21273, 10, -4 },
{ -3537, 10, -4 },
{ -7523, 10, -4 },
{ 9364, 10, -4 },
{ 13349, 10, -4 },
{ 704, 10, -4 },
{ 4689, 10, -4 },
{ -6515, 10, -4 },
{ -23426, 10, -4 },
{ -3207, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
4,
4,
6,
10,
18,
19,
20
},
aid2 {
10,
13,
18,
21,
11,
13,
12,
11,
19,
20,
21
}
}
}
}
}
},
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 { 366, 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 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 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 '00000371E07B20006000000000000000000000000001624000003000
0000000000005801E000001E04100000000D0885D600B39192C81008AC012572740003F0A96108
3949981D304088882032E0991084000028910268C8271888808E00000000000000001000010000
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 "N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]
-4-(2-thienyl)butanamide"
},
{
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-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]
-4-thiophen-2-ylbutanamide"
},
{
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-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benz
othiazol-2-yl]-4-thiophen-2-ylbutanamide"
},
{
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-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]
-4-thiophen-2-ylbutanamide"
},
{
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-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]
-4-thiophen-2-yl-butanamide"
},
{
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-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]
-4-(2-thienyl)butyramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H20N2OS2/c1-11-7-8-13-14(10-11)21-16(17-13)18-
15(19)6-2-4-12-5-3-9-20-12/h3,5,9,11H,2,4,6-8,10H2,1H3,(H,17,18,19)/t11-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PYCKDHFYRHLWIL-NSHDSACASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "320.10170561"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H20N2OS2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "320.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CCC2=C(C1)SC(=N2)NC(=O)CCCC3=CC=CS3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]1CCC2=C(C1)SC(=N2)NC(=O)CCCC3=CC=CS3"
},
{
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 { 985, 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 "320.10170561"
}
},
count {
heavy-atom 21,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}