PC-Compounds ::= {
{
id {
id cid 645308
},
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
},
element {
s,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
12,
12,
15,
16,
16,
16
},
aid2 {
11,
13,
15,
13,
15,
27,
14,
6,
7,
17,
18,
8,
19,
20,
9,
21,
22,
10,
23,
24,
11,
25,
26,
11,
12,
13,
14,
16,
28,
29,
30
},
order {
single,
single,
double,
single,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
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
},
conformers {
{
x {
{ 51408, 10, -4 },
{ 6729, 10, -3 },
{ 67204, 10, -4 },
{ 57446, 10, -4 },
{ 2, 10, 0 },
{ 24294, 10, -4 },
{ 24384, 10, -4 },
{ 34032, 10, -4 },
{ 34144, 10, -4 },
{ 41881, 10, -4 },
{ 41931, 10, -4 },
{ 51328, 10, -4 },
{ 57204, 10, -4 },
{ 54387, 10, -4 },
{ 72247, 10, -4 },
{ 82247, 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 },
{ 82278, 10, -4 },
{ 88447, 10, -4 },
{ 82216, 10, -4 }
},
y {
{ -12971, 10, -4 },
{ -22165, 10, -4 },
{ -4845, 10, -4 },
{ 22165, 10, -4 },
{ -508, 10, -3 },
{ 3951, 10, -4 },
{ -14068, 10, -4 },
{ 6225, 10, -4 },
{ -16244, 10, -4 },
{ 29, 10, -4 },
{ -9971, 10, -4 },
{ 3124, 10, -4 },
{ -4894, 10, -4 },
{ 12644, 10, -4 },
{ -1348, 10, -3 },
{ -1343, 10, -3 },
{ -1239, 10, -4 },
{ -897, 10, -3 },
{ 10151, 10, -4 },
{ 5301, 10, -4 },
{ -15478, 10, -4 },
{ -20268, 10, -4 },
{ 10115, 10, -4 },
{ 11798, 10, -4 },
{ -21844, 10, -4 },
{ -20086, 10, -4 },
{ 54, 10, -3 },
{ -1963, 10, -3 },
{ -13399, 10, -4 },
{ -723, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
10,
10,
12
},
aid2 {
11,
13,
11,
12,
13
}
}
}
}
}
},
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 { 322, 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 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 1
},
{
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 '00000371C07320004000000000000000000000000001200000000000
00000600000000918000001E04100000000C0081D800028182C000089C0601505000A300806108
1900881000448808A022E09091840008609400E8C80F1080C00E80000000000000000000000000
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-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-y
l)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-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-y
l)acetamide"
},
{
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-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[
b]thiophen-2-yl)acetamide"
},
{
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-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-y
l)acetamide"
},
{
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-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-y
l)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-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-y
l)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/C12H14N2OS/c1-8(15)14-12-10(7-13)9-5-3-2-4-6-11(9
)16-12/h2-6H2,1H3,(H,14,15)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QNTQEXMSNPNQKP-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 { 32, 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 "234.08268425"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C12H14N2OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "234.32"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC1=C(C2=C(S1)CCCCC2)C#N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC1=C(C2=C(S1)CCCCC2)C#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 { 811, 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 "234.08268425"
}
},
count {
heavy-atom 16,
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
}
}
}