PC-Compounds ::= {
{
id {
id cid 62509599
},
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
},
element {
s,
f,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
11,
11,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
21,
21,
21
},
aid2 {
10,
12,
18,
14,
12,
14,
28,
13,
7,
8,
22,
23,
9,
24,
25,
10,
26,
27,
10,
11,
12,
13,
15,
16,
18,
17,
29,
19,
21,
20,
20,
30,
31,
32,
33,
34
},
order {
single,
single,
single,
double,
single,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
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,
31,
32,
33,
34
},
conformers {
{
x {
{ 44809, 10, -4 },
{ 75687, 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 },
{ 80687, 10, -4 },
{ 90687, 10, -4 },
{ 80687, 10, -4 },
{ 95687, 10, -4 },
{ 90687, 10, -4 },
{ 95687, 10, -4 },
{ 15391, 10, -4 },
{ 15391, 10, -4 },
{ 28346, 10, -4 },
{ 20462, 10, -4 },
{ 20462, 10, -4 },
{ 28346, 10, -4 },
{ 63787, 10, -4 },
{ 77587, 10, -4 },
{ 101887, 10, -4 },
{ 93787, 10, -4 },
{ 101056, 10, -4 },
{ 98787, 10, -4 },
{ 90317, 10, -4 }
},
y {
{ -8655, 10, -4 },
{ -26546, 10, -4 },
{ -17886, 10, -4 },
{ -565, 10, -4 },
{ 26546, 10, -4 },
{ -565, 10, -4 },
{ 7482, 10, -4 },
{ -8613, 10, -4 },
{ 4435, 10, -4 },
{ -5565, 10, -4 },
{ 7525, 10, -4 },
{ -565, 10, -4 },
{ 17036, 10, -4 },
{ -9226, 10, -4 },
{ -9226, 10, -4 },
{ -565, 10, -4 },
{ -565, 10, -4 },
{ -17886, 10, -4 },
{ -9226, 10, -4 },
{ -17886, 10, -4 },
{ 8095, 10, -4 },
{ 3582, 10, -4 },
{ -4713, 10, -4 },
{ 13151, 10, -4 },
{ 10574, 10, -4 },
{ -11705, 10, -4 },
{ -14282, 10, -4 },
{ 4804, 10, -4 },
{ 4804, 10, -4 },
{ -9226, 10, -4 },
{ -23255, 10, -4 },
{ 4995, 10, -4 },
{ 13464, 10, -4 },
{ 11195, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
9,
9,
11,
15,
15,
16,
17,
18,
19
},
aid2 {
10,
12,
10,
11,
12,
16,
18,
17,
19,
20,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 462, 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 2
},
{
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 '00000371C07B21004000000000000000000000000001A20000003000
0000000012000001C000001F04100000000C0081D808328182C000089C0621525000A300806508
190888110044C808A032E09591842108608400E8C98F1888408E80000200000000000000040000
000000000002000000'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-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-fl
uoro-5-methyl-benzamide"
},
{
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-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-fl
uoro-5-methylbenzamide"
},
{
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-dihydro-4H-cyclopenta[b]thiop
hen-2-yl)-2-fluoro-5-methylbenzamide"
},
{
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-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-fl
uoro-5-methylbenzamide"
},
{
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-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-fl
uoranyl-5-methyl-benzamide"
},
{
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-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-fl
uoro-5-methyl-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H13FN2OS/c1-9-5-6-13(17)11(7-9)15(20)19-16-12(
8-18)10-3-2-4-14(10)21-16/h5-7H,2-4H2,1H3,(H,19,20)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PYCFQXXHWPWOPT-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 { 42, 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 "300.07326238"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H13FN2OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "300.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=C(C=C1)F)C(=O)NC2=C(C3=C(S2)CCC3)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 "CC1=CC(=C(C=C1)F)C(=O)NC2=C(C3=C(S2)CCC3)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 "300.07326238"
}
},
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
}
}
}