PC-Compounds ::= {
{
id {
id cid 6278000
},
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,
o,
o,
n,
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,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
18
},
aid2 {
6,
12,
10,
17,
10,
5,
28,
9,
7,
8,
10,
8,
9,
19,
20,
21,
11,
12,
13,
14,
15,
22,
16,
23,
16,
24,
25,
18,
26,
27,
29,
30,
31
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 1,
top 7,
bottom 8,
below 10,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 8,
bottom 9,
below 19,
parity any,
type tetrahedral
},
planar {
left 5,
ltop -1,
lbottom 4,
right 9,
rtop 11,
rbottom 7,
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
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 42687, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 5119, 10, -3 },
{ 6911, 10, -3 },
{ 6017, 10, -3 },
{ 69191, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 3649, 10, -3 },
{ 36581, 10, -4 },
{ 44808, 10, -4 },
{ 45785, 10, -4 },
{ 74444, 10, -4 },
{ 60146, 10, -4 },
{ 74572, 10, -4 },
{ 74776, 10, -4 },
{ 70791, 10, -4 },
{ 2, 10, 0 },
{ 62471, 10, -4 },
{ 68671, 10, -4 },
{ 74871, 10, -4 }
},
y {
{ 2154, 10, -4 },
{ -17846, 10, -4 },
{ -2846, 10, -4 },
{ 12154, 10, -4 },
{ 17154, 10, -4 },
{ -2846, 10, -4 },
{ 2154, 10, -4 },
{ -7851, 10, -4 },
{ 12154, 10, -4 },
{ -7846, 10, -4 },
{ 17154, 10, -4 },
{ 12154, 10, -4 },
{ 27569, 10, -4 },
{ 17222, 10, -4 },
{ 32846, 10, -4 },
{ 27638, 10, -4 },
{ -22846, 10, -4 },
{ -32846, 10, -4 },
{ 2154, 10, -4 },
{ -8927, 10, -4 },
{ -13677, 10, -4 },
{ 30606, 10, -4 },
{ 1406, 10, -3 },
{ 39046, 10, -4 },
{ 30717, 10, -4 },
{ -23923, 10, -4 },
{ -1702, 10, -3 },
{ 15254, 10, -4 },
{ -32846, 10, -4 },
{ -39046, 10, -4 },
{ -32846, 10, -4 }
},
style {
annotation {
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
11,
11,
12,
13,
14,
15
},
aid2 {
10,
8,
12,
13,
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 { 395, 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 5
},
{
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 3
},
{
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 '00000371C07238000000000000000000000018000000000000003440
00000480000000910000001E00040800000D4CA19802320E80100400A80320F208020208002020
000888017608980D26B284311E823820A4C0110AA80788C8F08E00000000000800000000000000
100000000000000000'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 "ethyl
(7E)-7-hydroxyimino-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate"
},
{
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 "(7E)-7-hydroxyimino-1,7a-dihydrocyclopropa[b][1]benzopyran
-1a-carboxylic acid ethyl ester"
},
{
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 "ethyl
(7E)-7-hydroxyimino-1,7a-dihydrocyclopropa[b]chromene-1a
-carboxylate"
},
{
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 "ethyl
(7E)-7-hydroxyimino-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate"
},
{
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 "ethyl
(7E)-7-hydroxyimino-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate"
},
{
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 "(7E)-7-hydroximino-1,7a-dihydrocyclopropa[b]chromene-1a-ca
rboxylic acid ethyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C13H13NO4/c1-2-17-12(15)13-7-9(13)11(14-16)8-5-3-
4-6-10(8)18-13/h3-6,9,16H,2,7H2,1H3/b14-11-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FXCTZFMSAHZQTR-KAMYIIQDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 19, 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 "247.08445790"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C13H13NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "247.25"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC(=O)C12CC1C(=NO)C3=CC=CC=C3O2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC(=O)C12CC1/C(=N\O)/C3=CC=CC=C3O2"
},
{
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 { 681, 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 "247.08445790"
}
},
count {
heavy-atom 18,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}