PC-Compounds ::= {
{
id {
id cid 54731749
},
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,
f,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
14,
14,
15,
15,
17,
18,
19,
20,
21,
22
},
aid2 {
16,
18,
19,
19,
20,
34,
21,
13,
16,
17,
21,
32,
9,
13,
14,
10,
23,
24,
11,
25,
26,
12,
27,
28,
13,
29,
30,
15,
19,
16,
17,
18,
20,
31,
22,
22,
33
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 48601, 10, -4 },
{ 63861, 10, -4 },
{ 47388, 10, -4 },
{ 275, 10, -2 },
{ 2, 10, 0 },
{ 6644, 10, -3 },
{ 36812, 10, -4 },
{ 70041, 10, -4 },
{ 76891, 10, -4 },
{ 87096, 10, -4 },
{ 90315, 10, -4 },
{ 83286, 10, -4 },
{ 73132, 10, -4 },
{ 6026, 10, -3 },
{ 53569, 10, -4 },
{ 56659, 10, -4 },
{ 43628, 10, -4 },
{ 40564, 10, -4 },
{ 5717, 10, -3 },
{ 30472, 10, -4 },
{ 26669, 10, -4 },
{ 23478, 10, -4 },
{ 71591, 10, -4 },
{ 79154, 10, -4 },
{ 87281, 10, -4 },
{ 93234, 10, -4 },
{ 95797, 10, -4 },
{ 94107, 10, -4 },
{ 88509, 10, -4 },
{ 80889, 10, -4 },
{ 63234, 10, -4 },
{ 38791, 10, -4 },
{ 1742, 10, -3 },
{ 21452, 10, -4 }
},
y {
{ 16163, 10, -4 },
{ -23543, 10, -4 },
{ -18191, 10, -4 },
{ 22179, 10, -4 },
{ -12307, 10, -4 },
{ 1242, 10, -3 },
{ -6939, 10, -4 },
{ -4522, 10, -4 },
{ -12369, 10, -4 },
{ -10282, 10, -4 },
{ -376, 10, -4 },
{ 7311, 10, -4 },
{ 4989, 10, -4 },
{ -6601, 10, -4 },
{ 83, 10, -3 },
{ 10341, 10, -4 },
{ 856, 10, -4 },
{ 10313, 10, -4 },
{ -16112, 10, -4 },
{ 1263, 10, -3 },
{ -4855, 10, -4 },
{ 4995, 10, -4 },
{ -15587, 10, -4 },
{ -18142, 10, -4 },
{ -1648, 10, -3 },
{ -11161, 10, -4 },
{ -3272, 10, -4 },
{ 4529, 10, -4 },
{ 1065, 10, -3 },
{ 13029, 10, -4 },
{ -14823, 10, -4 },
{ -12815, 10, -4 },
{ 6313, 10, -4 },
{ 23543, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
6,
6,
7,
7,
8,
8,
14,
15,
15,
17,
18,
20,
21
},
aid2 {
16,
18,
13,
16,
17,
21,
13,
14,
15,
16,
17,
18,
20,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.12.21"
},
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 { 516, 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 6
},
{
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 2
},
{
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 '00000371C07331804000000000000000000000000001200000003C40
80000000000058B1F800001F04100800000C0C81DE1000C1D2C81208AC032572540083D0A06128
38009834304CD8082662E0D0D184740C66D401E8D90790D0F20E80000000000000000000000000
040000000000000000'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 "9-(difluoromethyl)-15-hydroxy-17-thia-2,12-diazatetracyclo
[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one"
},
{
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 "9-(difluoromethyl)-15-hydroxy-17-thia-2,12-diazatetracyclo
[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one"
},
{
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 "9-(difluoromethyl)-15-hydroxy-17-thia-2,12-diazatetracyclo
[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-
13-one"
},
{
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 "9-(difluoromethyl)-15-hydroxy-17-thia-2,12-diazatetracyclo
[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one"
},
{
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 "9-[bis(fluoranyl)methyl]-15-oxidanyl-17-thia-2,12-diazatet
racyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one"
},
{
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 "9-(difluoromethyl)-15-hydroxy-17-thia-2,12-diazatetracyclo
[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C15H12F2N2O2S/c16-14(17)10-6-3-1-2-4-7(6)18-15-11
(10)12-13(22-15)8(20)5-9(21)19-12/h5,14H,1-4H2,(H2,19,20,21)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HSSDRRGTFQCLSJ-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 { 29, 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 "322.05875513"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H12F2N2O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "322.3"
},
{
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(C1)C(=C3C4=C(C(=CC(=O)N4)O)SC3=N2)C(F)F"
},
{
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(C1)C(=C3C4=C(C(=CC(=O)N4)O)SC3=N2)C(F)F"
},
{
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 { 905, 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 "322.05875513"
}
},
count {
heavy-atom 22,
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
}
}
}