PC-Compounds ::= {
{
id {
id cid 9624156
},
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,
51,
52
},
element {
o,
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,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
26,
26,
27,
28,
29,
30,
30,
30
},
aid2 {
29,
3,
7,
11,
9,
5,
28,
29,
50,
31,
8,
10,
32,
9,
33,
34,
12,
13,
14,
15,
16,
17,
18,
19,
35,
20,
36,
21,
37,
22,
38,
25,
39,
26,
40,
23,
41,
23,
42,
24,
43,
24,
44,
45,
28,
27,
46,
27,
47,
48,
49,
30,
31,
51,
52
},
order {
double,
single,
single,
single,
double,
single,
double,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 2,
top 8,
bottom 10,
below 32,
parity any,
type tetrahedral
},
planar {
left 4,
ltop -1,
lbottom 5,
right 28,
rtop 24,
rbottom 49,
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,
51,
52
},
conformers {
{
x {
{ 82603, 10, -4 },
{ 56622, 10, -4 },
{ 64712, 10, -4 },
{ 65282, 10, -4 },
{ 65282, 10, -4 },
{ 91263, 10, -4 },
{ 48532, 10, -4 },
{ 51622, 10, -4 },
{ 61622, 10, -4 },
{ 39021, 10, -4 },
{ 56622, 10, -4 },
{ 675, 10, -2 },
{ 36942, 10, -4 },
{ 3159, 10, -3 },
{ 65282, 10, -4 },
{ 47962, 10, -4 },
{ 77445, 10, -4 },
{ 63432, 10, -4 },
{ 27431, 10, -4 },
{ 22079, 10, -4 },
{ 65282, 10, -4 },
{ 47962, 10, -4 },
{ 2, 10, 0 },
{ 56622, 10, -4 },
{ 83323, 10, -4 },
{ 6931, 10, -3 },
{ 79255, 10, -4 },
{ 56622, 10, -4 },
{ 73942, 10, -4 },
{ 73942, 10, -4 },
{ 82603, 10, -4 },
{ 47562, 10, -4 },
{ 5227, 10, -3 },
{ 45557, 10, -4 },
{ 4155, 10, -3 },
{ 32879, 10, -4 },
{ 70652, 10, -4 },
{ 42592, 10, -4 },
{ 79967, 10, -4 },
{ 57266, 10, -4 },
{ 26142, 10, -4 },
{ 17472, 10, -4 },
{ 70652, 10, -4 },
{ 42592, 10, -4 },
{ 14103, 10, -4 },
{ 89489, 10, -4 },
{ 66788, 10, -4 },
{ 829, 10, -2 },
{ 51252, 10, -4 },
{ 59913, 10, -4 },
{ 67837, 10, -4 },
{ 71822, 10, -4 }
},
y {
{ -35352, 10, -4 },
{ 19648, 10, -4 },
{ 25526, 10, -4 },
{ -25352, 10, -4 },
{ -35352, 10, -4 },
{ -60352, 10, -4 },
{ 25526, 10, -4 },
{ 35036, 10, -4 },
{ 35036, 10, -4 },
{ 22436, 10, -4 },
{ 9648, 10, -4 },
{ 43126, 10, -4 },
{ 12654, 10, -4 },
{ 29127, 10, -4 },
{ 4648, 10, -4 },
{ 4648, 10, -4 },
{ 42081, 10, -4 },
{ 52262, 10, -4 },
{ 9564, 10, -4 },
{ 26037, 10, -4 },
{ -5352, 10, -4 },
{ -5352, 10, -4 },
{ 16255, 10, -4 },
{ -10352, 10, -4 },
{ 50171, 10, -4 },
{ 60352, 10, -4 },
{ 59307, 10, -4 },
{ -20352, 10, -4 },
{ -40352, 10, -4 },
{ -50352, 10, -4 },
{ -55352, 10, -4 },
{ 19402, 10, -4 },
{ 41202, 10, -4 },
{ 36325, 10, -4 },
{ 8505, 10, -4 },
{ 35191, 10, -4 },
{ 7748, 10, -4 },
{ 7748, 10, -4 },
{ 36417, 10, -4 },
{ 5291, 10, -3 },
{ 3499, 10, -4 },
{ 30185, 10, -4 },
{ -8452, 10, -4 },
{ -8452, 10, -4 },
{ 14339, 10, -4 },
{ 49523, 10, -4 },
{ 66016, 10, -4 },
{ 64323, 10, -4 },
{ -23452, 10, -4 },
{ -38452, 10, -4 },
{ -49276, 10, -4 },
{ -56178, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
10,
10,
11,
11,
12,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
25,
26
},
aid2 {
10,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
25,
26,
23,
23,
24,
24,
27,
27
}
}
}
}
}
},
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 { 703, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 '00000371E07BA0000000000000000000000000000001000000003060
C0000000000000015000001E00180000000C28C1980430C082620000B807357350009204002102
001A880138649808A0A2C09191842008609800C8C8071080C00E08000000000000001000000000
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 "2-cyano-N-[(E)-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)ph
enyl]methyleneamino]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 "2-cyano-N-[(E)-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)ph
enyl]methylideneamino]acetamide"
},
{
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 "2-cyano-N-[(E)-[4-(3,5-diphenyl-3,4-dihydrop
yrazol-2-yl)phenyl]methylideneamino]acetamide"
},
{
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 "2-cyano-N-[(E)-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)ph
enyl]methylideneamino]acetamide"
},
{
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 "2-cyano-N-[(E)-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)ph
enyl]methylideneamino]ethanamide"
},
{
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 "2-cyano-N-[(E)-[4-(3,5-diphenyl-2-pyrazolin-1-yl)benzylide
ne]amino]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/C25H21N5O/c26-16-15-25(31)28-27-18-19-11-13-22(14
-12-19)30-24(21-9-5-2-6-10-21)17-23(29-30)20-7-3-1-4-8-20/h1-14,18,24H,15,17H2
,(H,28,31)/b27-18+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZQIITAJPTKTJID-OVVQPSECSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "407.17461031"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H21N5O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "407.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(N(N=C1C2=CC=CC=C2)C3=CC=C(C=C3)C=NNC(=O)CC#N)C4=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 "C1C(N(N=C1C2=CC=CC=C2)C3=CC=C(C=C3)/C=N/NC(=O)CC#N)C4=CC=C
C=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 { 808, 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 "407.17461031"
}
},
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
}
}
}