PC-Compounds ::= {
{
id {
id cid 5291130
},
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,
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
},
charge {
{
aid 2,
value -1
},
{
aid 6,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
6,
7,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23
},
aid2 {
10,
12,
6,
6,
5,
16,
34,
24,
20,
24,
35,
36,
25,
26,
11,
13,
15,
18,
14,
17,
14,
27,
28,
20,
29,
19,
21,
19,
30,
22,
31,
25,
23,
24,
26,
23,
32,
33
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
triple,
triple,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 17,
ltop 12,
lbottom 30,
right 19,
rtop 25,
rbottom 16,
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,
36
},
conformers {
{
x {
{ 54071, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 68669, 10, -4 },
{ 71759, 10, -4 },
{ 2866, 10, -3 },
{ 63669, 10, -4 },
{ 32901, 10, -4 },
{ 36558, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 50981, 10, -4 },
{ 37891, 10, -4 },
{ 40981, 10, -4 },
{ 3732, 10, -3 },
{ 58669, 10, -4 },
{ 56859, 10, -4 },
{ 54641, 10, -4 },
{ 52791, 10, -4 },
{ 3732, 10, -3 },
{ 55579, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63669, 10, -4 },
{ 42846, 10, -4 },
{ 46068, 10, -4 },
{ 31994, 10, -4 },
{ 37336, 10, -4 },
{ 31951, 10, -4 },
{ 63025, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 72313, 10, -4 },
{ 69038, 10, -4 },
{ 583, 10, -2 }
},
y {
{ -8718, 10, -4 },
{ -54596, 10, -4 },
{ -39596, 10, -4 },
{ 26108, 10, -4 },
{ 35618, 10, -4 },
{ -44596, 10, -4 },
{ 51496, 10, -4 },
{ 20108, 10, -4 },
{ 41799, 10, -4 },
{ -14596, 10, -4 },
{ -24596, 10, -4 },
{ 792, 10, -4 },
{ -8718, 10, -4 },
{ 792, 10, -4 },
{ -29596, 10, -4 },
{ 26108, 10, -4 },
{ 8882, 10, -4 },
{ -29596, 10, -4 },
{ 18018, 10, -4 },
{ -39596, 10, -4 },
{ 35618, 10, -4 },
{ -39596, 10, -4 },
{ -44596, 10, -4 },
{ 41496, 10, -4 },
{ 19063, 10, -4 },
{ 38709, 10, -4 },
{ -10634, 10, -4 },
{ 5808, 10, -4 },
{ -26496, 10, -4 },
{ 8234, 10, -4 },
{ -26496, 10, -4 },
{ -42696, 10, -4 },
{ -50796, 10, -4 },
{ 21092, 10, -4 },
{ 54596, 10, -4 },
{ 54596, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
5,
10,
11,
11,
12,
13,
15,
16,
18,
20,
21,
22
},
aid2 {
10,
12,
5,
16,
24,
13,
15,
18,
14,
14,
20,
21,
22,
23,
24,
23
}
}
}
}
}
},
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 { 671, 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 7
},
{
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 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 "2021.05.07"
},
value binary '00000371C07BB0000000000000000000000000000001624000003000
0000000000000001F000001E001C0000000C0C819E0031F490734440BB07A6726300B20C022422
003CB921266CDA0CA63284F5DB82BD20F4C81108E98FBCC8F08E00000040000000000000008000
000000000000000000'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 "3-amino-5-[(Z)-1-cyano-2-[5-(3-nitrophenyl)-2-furyl]vinyl]
-1H-pyrazole-4-carbonitrile"
},
{
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 "3-amino-5-[(Z)-1-cyano-2-[5-(3-nitrophenyl)-2-furanyl]ethe
nyl]-1H-pyrazole-4-carbonitrile"
},
{
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 "3-amino-5-[(Z)-1-cyano-2-[5-(3-nitrophenyl)furan-2-
yl]ethenyl]-1H-pyrazole-4-carbonitrile"
},
{
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 "3-amino-5-[(Z)-1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethe
nyl]-1H-pyrazole-4-carbonitrile"
},
{
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 "3-azanyl-5-[(Z)-1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]eth
enyl]-1H-pyrazole-4-carbonitrile"
},
{
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 "3-amino-5-[(Z)-1-cyano-2-[5-(3-nitrophenyl)-2-furyl]vinyl]
-1H-pyrazole-4-carbonitrile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H10N6O3/c18-8-11(16-14(9-19)17(20)22-21-16)7-1
3-4-5-15(26-13)10-2-1-3-12(6-10)23(24)25/h1-7H,(H3,20,21,22)/b11-7+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WDLQTOOHRAJTSJ-YRNVUSSQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 25, 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 "346.08143820"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H10N6O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "346.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC=C(O2)C=C(C#N)C3=C(C(=NN3)
N)C#N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC=C(O2)/C=C(\C#N)/C3=C(C(=N
N3)N)C#N"
},
{
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 { 161, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "346.08143820"
}
},
count {
heavy-atom 26,
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
}
}
}