PC-Compounds ::= {
{
id {
id cid 9580471
},
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 {
f,
o,
o,
o,
n,
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
},
charge {
{
aid 3,
value -1
},
{
aid 7,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
6,
6,
7,
8,
8,
8,
8,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22
},
aid2 {
15,
11,
12,
7,
7,
6,
9,
17,
30,
20,
9,
11,
23,
24,
10,
12,
13,
25,
26,
14,
15,
27,
16,
28,
16,
29,
18,
19,
21,
31,
22,
32,
21,
22,
33,
34
},
order {
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 5,
ltop -1,
lbottom 6,
right 9,
rtop 10,
rbottom 8,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 55301, 10, -4 },
{ 72622, 10, -4 },
{ 55301, 10, -4 },
{ 55301, 10, -4 },
{ 63961, 10, -4 },
{ 63961, 10, -4 },
{ 63961, 10, -4 },
{ 55301, 10, -4 },
{ 46641, 10, -4 },
{ 63961, 10, -4 },
{ 46641, 10, -4 },
{ 37702, 10, -4 },
{ 37702, 10, -4 },
{ 28641, 10, -4 },
{ 28641, 10, -4 },
{ 63961, 10, -4 },
{ 72622, 10, -4 },
{ 55301, 10, -4 },
{ 63961, 10, -4 },
{ 72622, 10, -4 },
{ 55301, 10, -4 },
{ 70067, 10, -4 },
{ 66082, 10, -4 },
{ 66082, 10, -4 },
{ 70067, 10, -4 },
{ 37773, 10, -4 },
{ 37773, 10, -4 },
{ 23284, 10, -4 },
{ 69331, 10, -4 },
{ 77991, 10, -4 },
{ 49932, 10, -4 },
{ 77991, 10, -4 },
{ 49932, 10, -4 }
},
y {
{ -19585, 10, -4 },
{ -39827, 10, -4 },
{ 40173, 10, -4 },
{ 40173, 10, -4 },
{ -9827, 10, -4 },
{ -4827, 10, -4 },
{ 35173, 10, -4 },
{ -24827, 10, -4 },
{ -19827, 10, -4 },
{ -24827, 10, -4 },
{ -34827, 10, -4 },
{ -34827, 10, -4 },
{ -1948, 10, -3 },
{ -40173, 10, -4 },
{ -24618, 10, -4 },
{ -35035, 10, -4 },
{ 5173, 10, -4 },
{ 10173, 10, -4 },
{ 10173, 10, -4 },
{ 25173, 10, -4 },
{ 20173, 10, -4 },
{ 20173, 10, -4 },
{ -25903, 10, -4 },
{ -19001, 10, -4 },
{ -40653, 10, -4 },
{ -3375, 10, -3 },
{ -1328, 10, -3 },
{ -46373, 10, -4 },
{ -38156, 10, -4 },
{ -7927, 10, -4 },
{ 7073, 10, -4 },
{ 7073, 10, -4 },
{ 23273, 10, -4 },
{ 23273, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
12,
13,
14,
15,
17,
17,
18,
19,
20,
20
},
aid2 {
12,
13,
14,
15,
16,
16,
18,
19,
21,
22,
21,
22
}
}
}
}
}
},
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 { 432, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 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 "2021.10.14"
},
value binary '00000371C07331000000000000000000000000000000000000003460
80000000000000914000001F001C0000000C0CA1980A30C680724400A10324624300920C002022
00388800366C9A0C26A284B19B823820E4D81108E80790C0A00E00008000000800000001000000
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 "N-[(E)-(6-fluorochroman-4-ylidene)amino]-4-nitro-aniline"
},
{
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-[(E)-(6-fluoro-3,4-dihydro-2H-1-benzopyran-4-ylidene)ami
no]-4-nitroaniline"
},
{
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-[(E)-(6-fluoro-2,3-dihydrochromen-4-yliden
e)amino]-4-nitroaniline"
},
{
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-[(E)-(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]-4-nit
roaniline"
},
{
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-[(E)-(6-fluoranyl-2,3-dihydrochromen-4-ylidene)amino]-4-
nitro-aniline"
},
{
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 "[(E)-(6-fluorochroman-4-ylidene)amino]-(4-nitrophenyl)amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H12FN3O3/c16-10-1-6-15-13(9-10)14(7-8-22-15)18
-17-11-2-4-12(5-3-11)19(20)21/h1-6,9,17H,7-8H2/b18-14+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QFOCMFRJLRIILU-NBVRZTHBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 35, 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 "301.08626942"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H12FN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "301.27"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1COC2=C(C1=NNC3=CC=C(C=C3)[N+](=O)[O-])C=C(C=C2)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C\1COC2=C(/C1=N/NC3=CC=C(C=C3)[N+](=O)[O-])C=C(C=C2)F"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 794, 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 "301.08626942"
}
},
count {
heavy-atom 22,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}