PC-Compounds ::= {
{
id {
id cid 9566157
},
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,
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
},
charge {
{
aid 2,
value -1
},
{
aid 5,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
6,
7,
7,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23
},
aid2 {
8,
12,
5,
5,
6,
18,
31,
14,
17,
8,
10,
11,
9,
13,
24,
15,
25,
16,
26,
13,
17,
27,
15,
16,
28,
29,
30,
19,
20,
21,
32,
22,
33,
23,
34,
23,
35,
36
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 6,
ltop -1,
lbottom 4,
right 17,
rtop 12,
rbottom 30,
parity same,
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 {
{ 30764, 10, -4 },
{ 47515, 10, -4 },
{ 30194, 10, -4 },
{ 26166, 10, -4 },
{ 38854, 10, -4 },
{ 32044, 10, -4 },
{ 38854, 10, -4 },
{ 38854, 10, -4 },
{ 46944, 10, -4 },
{ 30194, 10, -4 },
{ 47515, 10, -4 },
{ 33854, 10, -4 },
{ 43854, 10, -4 },
{ 38854, 10, -4 },
{ 30194, 10, -4 },
{ 47515, 10, -4 },
{ 27976, 10, -4 },
{ 30233, 10, -4 },
{ 40179, 10, -4 },
{ 24356, 10, -4 },
{ 44246, 10, -4 },
{ 28423, 10, -4 },
{ 38368, 10, -4 },
{ 52841, 10, -4 },
{ 24825, 10, -4 },
{ 52884, 10, -4 },
{ 47499, 10, -4 },
{ 24825, 10, -4 },
{ 52884, 10, -4 },
{ 2181, 10, -3 },
{ 2, 10, 0 },
{ 43823, 10, -4 },
{ 1819, 10, -3 },
{ 50412, 10, -4 },
{ 24779, 10, -4 },
{ 4089, 10, -3 }
},
y {
{ -5677, 10, -4 },
{ -56555, 10, -4 },
{ -56555, 10, -4 },
{ 29149, 10, -4 },
{ -51555, 10, -4 },
{ 21059, 10, -4 },
{ -21555, 10, -4 },
{ -11555, 10, -4 },
{ -5677, 10, -4 },
{ -26555, 10, -4 },
{ -26555, 10, -4 },
{ 3833, 10, -4 },
{ 3833, 10, -4 },
{ -41555, 10, -4 },
{ -36555, 10, -4 },
{ -36555, 10, -4 },
{ 11923, 10, -4 },
{ 38284, 10, -4 },
{ 3933, 10, -3 },
{ 46374, 10, -4 },
{ 48465, 10, -4 },
{ 5551, 10, -3 },
{ 56555, 10, -4 },
{ -7593, 10, -4 },
{ -23455, 10, -4 },
{ -23455, 10, -4 },
{ 8849, 10, -4 },
{ -39655, 10, -4 },
{ -39655, 10, -4 },
{ 11275, 10, -4 },
{ 28501, 10, -4 },
{ 34314, 10, -4 },
{ 45726, 10, -4 },
{ 49113, 10, -4 },
{ 60526, 10, -4 },
{ 62219, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
7,
7,
8,
9,
10,
11,
12,
14,
14,
18,
18,
19,
20,
21,
22
},
aid2 {
8,
12,
10,
11,
9,
13,
15,
16,
13,
15,
16,
19,
20,
21,
22,
23,
23
}
}
}
}
}
},
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 { 41, 10, 1 }
},
{
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 4
},
{
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 '00000371C07B30000000000000000000000000000001200000003060
0000000000000001D000001E001C0000000C0CC1980430C480724440A902B4734304920C002422
00388801266CDA0C26B284B59B823920E4D81108E98798D9F19E08000000000000001000000000
000000000000000000'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)-[5-(4-nitrophenyl)-2-furyl]methyleneamino]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)-[5-(4-nitrophenyl)-2-furanyl]methylideneamino]anili
ne"
},
{
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)-[5-(4-nitrophenyl)furan-2-yl]methylid
eneamino]aniline"
},
{
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)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]anili
ne"
},
{
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)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]anili
ne"
},
{
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)-[5-(4-nitrophenyl)-2-furyl]methyleneamino]-phenyl-ami
ne"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C17H13N3O3/c21-20(22)15-8-6-13(7-9-15)17-11-10-16
(23-17)12-18-19-14-4-2-1-3-5-14/h1-12,19H/b18-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BAVRWDCSJSFVNJ-LDADJPATSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 44, 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 "307.09569129"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H13N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "307.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)NN=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)N/N=C/C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[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 { 834, 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 "307.09569129"
}
},
count {
heavy-atom 23,
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
}
}
}