PC-Compounds ::= {
{
id {
id cid 3579925
},
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,
36
},
element {
o,
o,
o,
n,
n,
c,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22
},
aid2 {
6,
12,
10,
5,
31,
10,
15,
26,
9,
7,
8,
10,
8,
9,
23,
24,
25,
11,
12,
13,
14,
16,
27,
17,
28,
18,
19,
17,
29,
30,
20,
32,
21,
33,
22,
34,
22,
35,
36
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
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 23,
parity any,
type tetrahedral
},
planar {
left 5,
ltop -1,
lbottom 3,
right 9,
rtop 7,
rbottom 11,
parity any,
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,
36
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 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 },
{ 68671, 10, -4 },
{ 6017, 10, -3 },
{ 69191, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 3649, 10, -3 },
{ 36581, 10, -4 },
{ 44808, 10, -4 },
{ 54641, 10, -4 },
{ 45785, 10, -4 },
{ 74444, 10, -4 },
{ 60146, 10, -4 },
{ 74572, 10, -4 },
{ 2, 10, 0 },
{ 63301, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 9136, 10, -3 },
{ 9136, 10, -3 }
},
y {
{ 4654, 10, -4 },
{ -346, 10, -4 },
{ 14654, 10, -4 },
{ -15346, 10, -4 },
{ 19654, 10, -4 },
{ -346, 10, -4 },
{ 4654, 10, -4 },
{ -5351, 10, -4 },
{ 14654, 10, -4 },
{ -5346, 10, -4 },
{ 19654, 10, -4 },
{ 14654, 10, -4 },
{ 30069, 10, -4 },
{ 19722, 10, -4 },
{ -20346, 10, -4 },
{ 35346, 10, -4 },
{ 30138, 10, -4 },
{ -30346, 10, -4 },
{ -15346, 10, -4 },
{ -35346, 10, -4 },
{ -20346, 10, -4 },
{ -30346, 10, -4 },
{ 4654, 10, -4 },
{ -6427, 10, -4 },
{ -11177, 10, -4 },
{ -18446, 10, -4 },
{ 33106, 10, -4 },
{ 1656, 10, -3 },
{ 41546, 10, -4 },
{ 33217, 10, -4 },
{ 17754, 10, -4 },
{ -33446, 10, -4 },
{ -9146, 10, -4 },
{ -41546, 10, -4 },
{ -17246, 10, -4 },
{ -33446, 10, -4 }
},
style {
annotation {
crossed,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
7,
11,
11,
12,
13,
14,
15,
15,
16,
18,
19,
20,
21
},
aid2 {
9,
10,
8,
12,
13,
14,
16,
17,
18,
19,
17,
20,
21,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 486, 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 '00000371C07B30000000000000000000000018000000000000003460
80000480000000914000001E00140800000D4C81980030C682D00400A803257250028208002122
00088801766C980E26B2C4B19F873828E4D411D8E80798C8F08E00000000000800000000000000
100000000000000000'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 "7-hydroxyimino-N-phenyl-1,7a-dihydrocyclopropa[b]chromene-
1a-carboxamide"
},
{
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 "7-hydroxyimino-N-phenyl-1,7a-dihydrocyclopropa[b][1]benzop
yran-1a-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 "7-hydroxyimino-N-phenyl-1,7a-dihydrocyclopro
pa[b]chromene-1a-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 "7-hydroxyimino-N-phenyl-1,7a-dihydrocyclopropa[b]chromene-
1a-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 "7-hydroxyimino-N-phenyl-1,7a-dihydrocyclopropa[b]chromene-
1a-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 "7-hydroximino-N-phenyl-1,7a-dihydrocyclopropa[b]chromene-1
a-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/C17H14N2O3/c20-16(18-11-6-2-1-3-7-11)17-10-13(17)
15(19-21)12-8-4-5-9-14(12)22-17/h1-9,13,21H,10H2,(H,18,20)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FPXPIEZPAXSELW-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 { 26, 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 "294.10044231"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H14N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "294.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C2C1(OC3=CC=CC=C3C2=NO)C(=O)NC4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C2C1(OC3=CC=CC=C3C2=NO)C(=O)NC4=CC=CC=C4"
},
{
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 "294.10044231"
}
},
count {
heavy-atom 22,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}