PC-Compounds ::= {
{
id {
id cid 2295461
},
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,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 4,
value -1
},
{
aid 8,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
6,
6,
7,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
14,
14,
17,
18,
19,
19,
20,
21
},
aid2 {
13,
15,
18,
20,
17,
8,
8,
15,
17,
28,
16,
20,
10,
11,
22,
23,
12,
24,
25,
13,
26,
27,
13,
14,
15,
16,
18,
19,
21,
29,
21,
30
},
order {
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
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 {
{ 44809, 10, -4 },
{ 81565, 10, -4 },
{ 60687, 10, -4 },
{ 108301, 10, -4 },
{ 9812, 10, -3 },
{ 60687, 10, -4 },
{ 50989, 10, -4 },
{ 99165, 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 }
},
y {
{ -6904, 10, -4 },
{ -15564, 10, -4 },
{ -16134, 10, -4 },
{ -14285, 10, -4 },
{ -28297, 10, -4 },
{ 1186, 10, -4 },
{ 28297, 10, -4 },
{ -18352, 10, -4 },
{ 1186, 10, -4 },
{ 9233, 10, -4 },
{ -6861, 10, -4 },
{ 6186, 10, -4 },
{ -3814, 10, -4 },
{ 9276, 10, -4 },
{ 1186, 10, -4 },
{ 18787, 10, -4 },
{ -7474, 10, -4 },
{ -7474, 10, -4 },
{ 616, 10, -4 },
{ -12474, 10, -4 },
{ -2474, 10, -4 },
{ 5333, 10, -4 },
{ -2961, 10, -4 },
{ 14902, 10, -4 },
{ 12326, 10, -4 },
{ -9954, 10, -4 },
{ -1253, 10, -3 },
{ 6555, 10, -4 },
{ 6512, 10, -4 },
{ 117, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
12,
12,
14,
18,
19,
20
},
aid2 {
13,
15,
18,
20,
13,
14,
15,
19,
21,
21
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 499, 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 6
},
{
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 '00000371C07338004000000000000000000000000001A24400000000
0000000012000001E000001E04140000000C0481D800308582D044489D06A1525302A308806D2A
19288811C66CCA0EA632E4B4BF8F1928E4C411F8E98FBC97420E80000000000000000000000000
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)-5-ni
tro-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)-5-ni
tro-2-furancarboxamide"
},
{
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)-5-nitrofuran-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)-5-ni
trofuran-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)-5-ni
tro-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)-5-ni
tro-2-furamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C13H9N3O4S/c14-6-8-7-2-1-3-10(7)21-13(8)15-12(17)
9-4-5-11(20-9)16(18)19/h4-5H,1-3H2,(H,15,17)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CBSZVPKUGQCGOE-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 { 33, 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 "303.03137695"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C13H9N3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "303.30"
},
{
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=C(O3)[N+](=O)[O-]"
},
{
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=C(O3)[N+](=O)[O-]"
},
{
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 { 14, 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 "303.03137695"
}
},
count {
heavy-atom 21,
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
}
}
}