PC-Compounds ::= {
{
id {
id cid 46507576
},
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,
35
},
element {
cl,
o,
o,
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,
2,
2,
3,
4,
4,
5,
5,
5,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
11,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22
},
aid2 {
18,
10,
11,
12,
6,
35,
12,
17,
28,
10,
8,
10,
12,
23,
9,
24,
25,
11,
13,
14,
15,
26,
16,
27,
16,
29,
30,
18,
19,
20,
21,
31,
22,
32,
22,
33,
34
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 10,
bottom 12,
below 23,
parity any,
type tetrahedral
},
planar {
left 6,
ltop -1,
lbottom 4,
right 10,
rtop 7,
rbottom 2,
parity opposite,
type planar
}
},
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,
35
},
conformers {
{
x {
{ 81301, 10, -4 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 55321, 10, -4 },
{ 50646, 10, -4 },
{ 42675, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 58612, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 67272, 10, -4 },
{ 95331, 10, -4 },
{ 81301, 10, -4 },
{ 95331, 10, -4 },
{ 6935, 10, -3 }
},
y {
{ 155, 10, -3 },
{ -1845, 10, -3 },
{ -345, 10, -3 },
{ -2845, 10, -3 },
{ 1155, 10, -3 },
{ -1845, 10, -3 },
{ -345, 10, -3 },
{ 155, 10, -3 },
{ -345, 10, -3 },
{ -1345, 10, -3 },
{ -1345, 10, -3 },
{ 155, 10, -3 },
{ 1897, 10, -4 },
{ -18797, 10, -4 },
{ -3242, 10, -4 },
{ -13658, 10, -4 },
{ 1655, 10, -3 },
{ 1155, 10, -3 },
{ 2655, 10, -3 },
{ 1655, 10, -3 },
{ 3155, 10, -3 },
{ 2655, 10, -3 },
{ 275, 10, -3 },
{ 6299, 10, -4 },
{ 6299, 10, -4 },
{ 8096, 10, -4 },
{ -24996, 10, -4 },
{ 1465, 10, -3 },
{ -121, 10, -4 },
{ -16779, 10, -4 },
{ 2965, 10, -3 },
{ 1345, 10, -3 },
{ 3775, 10, -3 },
{ 2965, 10, -3 },
{ -3155, 10, -3 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
9,
9,
11,
13,
14,
15,
17,
17,
18,
19,
20,
21
},
aid2 {
12,
11,
13,
14,
15,
16,
16,
18,
19,
20,
21,
22,
22
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 443, 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 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 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 '00000371C07B30000400000000000000000000000000000000003460
80000000000000914000001E02140800000D0E81982030C682D00400A802257250008208002127
00088801366E880C2636C5B39BC63828E6F411C8E80798DCE2CE00000000000800100000000000
100020000000000000'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 "(2Z)-N-(2-chlorophenyl)-2-hydroxyimino-chromane-3-carboxam
ide"
},
{
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 "(2Z)-N-(2-chlorophenyl)-2-hydroxyimino-3,4-dihydro-2H-1-be
nzopyran-3-carboxamide"
},
{
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 "(2Z)-N-(2-chlorophenyl)-2-hydroxyimino-3,4-d
ihydrochromene-3-carboxamide"
},
{
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 "(2Z)-N-(2-chlorophenyl)-2-hydroxyimino-3,4-dihydrochromene
-3-carboxamide"
},
{
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 "(2Z)-N-(2-chlorophenyl)-2-hydroxyimino-3,4-dihydrochromene
-3-carboxamide"
},
{
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 "(2Z)-N-(2-chlorophenyl)-2-hydroximino-chroman-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H13ClN2O3/c17-12-6-2-3-7-13(12)18-15(20)11-9-1
0-5-1-4-8-14(10)22-16(11)19-21/h1-8,11,21H,9H2,(H,18,20)/b19-16-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ILBFXYFIQCDXQO-MNDPQUGUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 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 "316.0614700"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H13ClN2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "316.74"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(C(=NO)OC2=CC=CC=C21)C(=O)NC3=CC=CC=C3Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(/C(=N/O)/OC2=CC=CC=C21)C(=O)NC3=CC=CC=C3Cl"
},
{
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 { 709, 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 "316.0614700"
}
},
count {
heavy-atom 22,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}