PC-Compounds ::= {
{
id {
id cid 793579
},
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
},
element {
s,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
11,
11,
14,
15,
16,
16,
17,
17,
18
},
aid2 {
10,
12,
15,
18,
14,
12,
14,
25,
13,
7,
8,
19,
20,
9,
21,
22,
10,
23,
24,
10,
11,
12,
13,
15,
16,
17,
26,
18,
27,
28
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 44809, 10, -4 },
{ 81565, 10, -4 },
{ 60687, 10, -4 },
{ 60687, 10, -4 },
{ 50989, 10, -4 },
{ 2, 10, 0 },
{ 25836, 10, -4 },
{ 25836, 10, -4 },
{ 35298, 10, -4 },
{ 35298, 10, -4 },
{ 44809, 10, -4 },
{ 50687, 10, -4 },
{ 47899, 10, -4 },
{ 65687, 10, -4 },
{ 75687, 10, -4 },
{ 81565, 10, -4 },
{ 91075, 10, -4 },
{ 91075, 10, -4 },
{ 15391, 10, -4 },
{ 15391, 10, -4 },
{ 28346, 10, -4 },
{ 20462, 10, -4 },
{ 20462, 10, -4 },
{ 28346, 10, -4 },
{ 63787, 10, -4 },
{ 79649, 10, -4 },
{ 96091, 10, -4 },
{ 96091, 10, -4 }
},
y {
{ -12986, 10, -4 },
{ -5465, 10, -4 },
{ -22216, 10, -4 },
{ -4895, 10, -4 },
{ 22216, 10, -4 },
{ -4895, 10, -4 },
{ 3152, 10, -4 },
{ -12943, 10, -4 },
{ 105, 10, -4 },
{ -9895, 10, -4 },
{ 3195, 10, -4 },
{ -4895, 10, -4 },
{ 12705, 10, -4 },
{ -13556, 10, -4 },
{ -13556, 10, -4 },
{ -21646, 10, -4 },
{ -18556, 10, -4 },
{ -8556, 10, -4 },
{ -748, 10, -4 },
{ -9043, 10, -4 },
{ 8821, 10, -4 },
{ 6244, 10, -4 },
{ -16035, 10, -4 },
{ -18612, 10, -4 },
{ 474, 10, -4 },
{ -27542, 10, -4 },
{ -222, 10, -2 },
{ -4911, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
9,
9,
11,
15,
16,
17
},
aid2 {
10,
12,
15,
18,
10,
11,
12,
16,
17,
18
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 392, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371C07330004000000000000000000000000001A24400000000
0000000012000001E000001E04100000000C04A1D802308582C004489C06A952D002A308806528
19088811C64CC80EA632E4B5BF871928E4C411F8E98F9897420E80000000000000000000000000
000000000002000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)furan
-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-fu
rancarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiop
hen-2-yl)furan-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)furan
-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)furan
-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-fu
ramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C13H10N2O2S/c14-7-9-8-3-1-5-11(8)18-13(9)15-12(16
)10-4-2-6-17-10/h2,4,6H,1,3,5H2,(H,15,16)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ZXMAWPIAOXWRKA-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 31, 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 "258.04629874"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C13H10N2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "258.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CC2=C(C1)SC(=C2C#N)NC(=O)C3=CC=CO3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1CC2=C(C1)SC(=C2C#N)NC(=O)C3=CC=CO3"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 943, 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 "258.04629874"
}
},
count {
heavy-atom 18,
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
}
}
}