PC-Compounds ::= {
{
id {
id cid 29859236
},
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
},
element {
s,
s,
o,
n,
n,
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
}
},
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,
10,
10,
11,
14,
15,
15,
15,
16,
17,
17,
18,
18,
19
},
aid2 {
11,
13,
16,
19,
14,
12,
13,
13,
14,
30,
7,
8,
20,
21,
9,
22,
23,
10,
24,
25,
11,
26,
27,
12,
28,
29,
12,
15,
16,
31,
32,
17,
18,
33,
19,
34,
35
},
order {
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 51328, 10, -4 },
{ 83268, 10, -4 },
{ 6729, 10, -3 },
{ 51408, 10, -4 },
{ 67204, 10, -4 },
{ 2, 10, 0 },
{ 24294, 10, -4 },
{ 24384, 10, -4 },
{ 34032, 10, -4 },
{ 34144, 10, -4 },
{ 41881, 10, -4 },
{ 41931, 10, -4 },
{ 57204, 10, -4 },
{ 72247, 10, -4 },
{ 82247, 10, -4 },
{ 8729, 10, -3 },
{ 97241, 10, -4 },
{ 99368, 10, -4 },
{ 90733, 10, -4 },
{ 15133, 10, -4 },
{ 15172, 10, -4 },
{ 24263, 10, -4 },
{ 18242, 10, -4 },
{ 18346, 10, -4 },
{ 24415, 10, -4 },
{ 3886, 10, -3 },
{ 31314, 10, -4 },
{ 31482, 10, -4 },
{ 3901, 10, -3 },
{ 70277, 10, -4 },
{ 88063, 10, -4 },
{ 8114, 10, -3 },
{ 101366, 10, -4 },
{ 105045, 10, -4 },
{ 90116, 10, -4 }
},
y {
{ 18949, 10, -4 },
{ -15396, 10, -4 },
{ -634, 10, -3 },
{ 2854, 10, -4 },
{ 1098, 10, -3 },
{ 10745, 10, -4 },
{ 19776, 10, -4 },
{ 1757, 10, -4 },
{ 2205, 10, -3 },
{ -42, 10, -3 },
{ 15854, 10, -4 },
{ 5854, 10, -4 },
{ 1093, 10, -3 },
{ 2345, 10, -4 },
{ 2395, 10, -4 },
{ -624, 10, -3 },
{ -7236, 10, -4 },
{ -17007, 10, -4 },
{ -2205, 10, -3 },
{ 14586, 10, -4 },
{ 6855, 10, -4 },
{ 25976, 10, -4 },
{ 21126, 10, -4 },
{ 347, 10, -4 },
{ -4443, 10, -4 },
{ 2594, 10, -3 },
{ 27622, 10, -4 },
{ -6019, 10, -4 },
{ -4261, 10, -4 },
{ 16365, 10, -4 },
{ 4545, 10, -4 },
{ 8495, 10, -4 },
{ -2608, 10, -4 },
{ -195, 10, -2 },
{ -28219, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
4,
4,
11,
16,
17,
18
},
aid2 {
11,
13,
16,
19,
12,
13,
12,
17,
18,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 327, 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 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 '00000371E07320006000000000000000000000000001624000000000
00000600000000B1E000001E0410000000080885D600B19192C81008AC012572740003F0A96108
3949981D304088882032E09D1184000028910268C8271888000000000000000000000000000000
000000000000000000'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-(5,6,7,8-tetrahydro-4H-cyclohepta[d]thiazol-2-yl)-2-(2-t
hienyl)acetamide"
},
{
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-(5,6,7,8-tetrahydro-4H-cyclohepta[d]thiazol-2-yl)-2-thio
phen-2-ylacetamide"
},
{
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-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]t
hiazol-2-yl)-2-thiophen-2-ylacetamide"
},
{
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-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-2
-thiophen-2-ylacetamide"
},
{
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-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-2
-thiophen-2-yl-ethanamide"
},
{
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-(5,6,7,8-tetrahydro-4H-cyclohepta[d]thiazol-2-yl)-2-(2-t
hienyl)acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H16N2OS2/c17-13(9-10-5-4-8-18-10)16-14-15-11-6
-2-1-3-7-12(11)19-14/h4-5,8H,1-3,6-7,9H2,(H,15,16,17)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YMOIVHYOQSGTIT-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 { 34, 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 "292.07040549"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H16N2OS2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "292.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC2=C(CC1)SC(=N2)NC(=O)CC3=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 "C1CCC2=C(CC1)SC(=N2)NC(=O)CC3=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 "292.07040549"
}
},
count {
heavy-atom 19,
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
}
}
}