PC-Compounds ::= {
{
id {
id cid 9571236
},
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,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50
},
element {
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
11,
11,
14,
15,
15,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
26,
27,
27,
28,
29,
30,
30,
30
},
aid2 {
12,
16,
29,
5,
12,
15,
13,
13,
33,
34,
16,
17,
35,
9,
14,
29,
46,
31,
12,
13,
14,
32,
16,
18,
19,
20,
23,
21,
36,
22,
37,
25,
26,
24,
38,
24,
39,
27,
40,
41,
28,
42,
43,
44,
45,
28,
47,
48,
30,
31,
49,
50
},
order {
double,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
triple,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 13,
bottom 14,
below 32,
parity any,
type tetrahedral
},
planar {
left 8,
ltop -1,
lbottom 9,
right 14,
rtop 11,
rbottom 16,
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,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50
},
conformers {
{
x {
{ 91836, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 96448, 10, -4 },
{ 91448, 10, -4 },
{ 74236, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 89757, 10, -4 },
{ 81667, 10, -4 },
{ 71962, 10, -4 },
{ 106394, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 112272, 10, -4 },
{ 110461, 10, -4 },
{ 54641, 10, -4 },
{ 122217, 10, -4 },
{ 120406, 10, -4 },
{ 71962, 10, -4 },
{ 126284, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 80946, 10, -4 },
{ 75525, 10, -4 },
{ 68339, 10, -4 },
{ 57932, 10, -4 },
{ 10975, 10, -3 },
{ 106817, 10, -4 },
{ 125861, 10, -4 },
{ 122928, 10, -4 },
{ 77331, 10, -4 },
{ 13245, 10, -3 },
{ 49272, 10, -4 },
{ 49081, 10, -4 },
{ 40611, 10, -4 },
{ 42881, 10, -4 },
{ 54641, 10, -4 },
{ 77331, 10, -4 },
{ 63301, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 }
},
y {
{ -199, 10, -4 },
{ -6351, 10, -4 },
{ 2365, 10, -3 },
{ 17014, 10, -4 },
{ 25674, 10, -4 },
{ 30286, 10, -4 },
{ -6351, 10, -4 },
{ 1365, 10, -3 },
{ 8649, 10, -4 },
{ 1865, 10, -3 },
{ 1365, 10, -3 },
{ 9582, 10, -4 },
{ 23595, 10, -4 },
{ 8649, 10, -4 },
{ 15968, 10, -4 },
{ -1351, 10, -4 },
{ -1635, 10, -3 },
{ 24058, 10, -4 },
{ 6833, 10, -4 },
{ -2135, 10, -3 },
{ 23013, 10, -4 },
{ 5788, 10, -4 },
{ -2135, 10, -3 },
{ 13878, 10, -4 },
{ -3135, 10, -3 },
{ -1635, 10, -3 },
{ -3135, 10, -3 },
{ -3635, 10, -3 },
{ 1365, 10, -3 },
{ 8649, 10, -4 },
{ 1365, 10, -3 },
{ 7458, 10, -4 },
{ 3635, 10, -3 },
{ 2837, 10, -3 },
{ -3251, 10, -4 },
{ 29722, 10, -4 },
{ 1817, 10, -4 },
{ 28029, 10, -4 },
{ 124, 10, -4 },
{ -1825, 10, -3 },
{ 1323, 10, -3 },
{ -3445, 10, -3 },
{ -10981, 10, -4 },
{ -1325, 10, -3 },
{ -2172, 10, -3 },
{ 2449, 10, -4 },
{ -3445, 10, -3 },
{ -4255, 10, -3 },
{ 39, 10, -2 },
{ 39, 10, -2 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
15,
15,
17,
17,
18,
19,
20,
21,
22,
23,
25,
27
},
aid2 {
14,
18,
19,
20,
23,
21,
22,
25,
24,
24,
27,
28,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 822, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 3
},
{
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 6
},
{
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 '00000371E07BB0000000000000000000000000000001000000003060
00000000000000014000001E00180000000D0881980033C082E20000B807277270009204002102
001A880130648808A03AC0D191842008609C00C8C8071580000E00000000000200000000000000
040000000000000000'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 "N-[(Z)-[1-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-(2-me
thylanilino)-2-oxo-ethylidene]amino]-2-cyano-acetamide"
},
{
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 "N-[(Z)-[1-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-(2-me
thylanilino)-2-oxoethylidene]amino]-2-cyanoacetamide"
},
{
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 "N-[(Z)-[1-(3-amino-5-oxo-1-phenyl-4H-
pyrazol-4-yl)-2-(2-methylanilino)-2-oxoethylidene]amino]-2-cyanoacetamide"
},
{
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 "N-[(Z)-[1-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-(2-me
thylanilino)-2-oxoethylidene]amino]-2-cyanoacetamide"
},
{
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 "N-[(Z)-[1-(3-azanyl-5-oxidanylidene-1-phenyl-4H-pyrazol-4-
yl)-2-[(2-methylphenyl)amino]-2-oxidanylidene-ethylidene]amino]-2-cyano-ethana
mide"
},
{
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 "N-[(Z)-[1-(3-amino-5-keto-1-phenyl-2-pyrazolin-4-yl)-2-ket
o-2-(o-toluidino)ethylidene]amino]-2-cyano-acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H19N7O3/c1-13-7-5-6-10-15(13)24-20(30)18(26-25
-16(29)11-12-22)17-19(23)27-28(21(17)31)14-8-3-2-4-9-14/h2-10,17H,11H2,1H3,(H2
,23,27)(H,24,30)(H,25,29)/b26-18-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YLUYSEGYTYPHBT-ITYLOYPMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 19, 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 "417.15493749"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H19N7O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "417.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=CC=C1NC(=O)C(=NNC(=O)CC#N)C2C(=NN(C2=O)C3=CC=CC=C3)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=CC=C1NC(=O)/C(=N\NC(=O)CC#N)/C2C(=NN(C2=O)C3=CC=CC=
C3)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 { 153, 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 "417.15493749"
}
},
count {
heavy-atom 31,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}