PC-Compounds ::= {
{
id {
id cid 5896
},
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
},
element {
o,
o,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
15,
15,
16,
17,
18,
18,
18
},
aid2 {
3,
31,
17,
11,
17,
5,
7,
19,
20,
6,
9,
8,
10,
8,
12,
13,
11,
21,
14,
22,
14,
15,
23,
16,
24,
25,
16,
26,
27,
18,
28,
29,
30
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
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
},
conformers {
{
x {
{ 83374, 10, -4 },
{ 83987, 10, -4 },
{ 80321, 10, -4 },
{ 45274, 10, -4 },
{ 53364, 10, -4 },
{ 50274, 10, -4 },
{ 37183, 10, -4 },
{ 40274, 10, -4 },
{ 63518, 10, -4 },
{ 57123, 10, -4 },
{ 70547, 10, -4 },
{ 27029, 10, -4 },
{ 33424, 10, -4 },
{ 67328, 10, -4 },
{ 2, 10, 0 },
{ 23219, 10, -4 },
{ 8704, 10, -3 },
{ 96814, 10, -4 },
{ 49422, 10, -4 },
{ 41125, 10, -4 },
{ 65365, 10, -4 },
{ 55139, 10, -4 },
{ 25182, 10, -4 },
{ 35408, 10, -4 },
{ 71459, 10, -4 },
{ 1394, 10, -3 },
{ 19088, 10, -4 },
{ 98126, 10, -4 },
{ 102873, 10, -4 },
{ 95502, 10, -4 },
{ 89434, 10, -4 }
},
y {
{ 12569, 10, -4 },
{ -13881, 10, -4 },
{ 3047, 10, -4 },
{ 12172, 10, -4 },
{ 6294, 10, -4 },
{ -3216, 10, -4 },
{ 6294, 10, -4 },
{ -3216, 10, -4 },
{ 8617, 10, -4 },
{ -11064, 10, -4 },
{ 93, 10, -3 },
{ 8617, 10, -4 },
{ -11064, 10, -4 },
{ -8977, 10, -4 },
{ 93, 10, -3 },
{ -8977, 10, -4 },
{ -4359, 10, -4 },
{ -2242, 10, -4 },
{ 1678, 10, -3 },
{ 1678, 10, -3 },
{ 14535, 10, -4 },
{ -16938, 10, -4 },
{ 14535, 10, -4 },
{ -16938, 10, -4 },
{ -136, 10, -2 },
{ 2242, 10, -4 },
{ -136, 10, -2 },
{ -8302, 10, -4 },
{ -93, 10, -3 },
{ 3817, 10, -4 },
{ 13881, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
7,
7,
8,
9,
10,
11,
12,
13,
15
},
aid2 {
6,
9,
10,
8,
12,
13,
11,
14,
14,
15,
16,
16
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 331, 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 "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371C07230000000000000000000000000000001800000003060
00000000000060014000001E00040800000C0881980032C0821000008802255250008200002102
00288800006488082022C09191842008608400C8C8071080C00E88000040001000001000008000
200001000008000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(9H-fluoren-2-yl)-N-hydroxy-acetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(9H-fluoren-2-yl)-N-hydroxyacetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(9H-fluoren-2-yl)-N-hydroxyacetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(9H-fluoren-2-yl)-N-hydroxyacetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(9H-fluoren-2-yl)-N-oxidanyl-ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(9H-fluoren-2-yl)-N-hydroxy-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4
-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SOKUIEGXJHVFDV-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 27, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "239.094628657"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H13NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "239.27"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 405, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "239.094628657"
}
},
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
}
}
}