PC-Compounds ::= {
{
id {
id cid 5508807
},
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
},
element {
cl,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
5,
5,
5,
6,
7,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
26
},
aid2 {
25,
17,
4,
9,
13,
8,
6,
17,
36,
14,
8,
9,
11,
10,
27,
15,
16,
12,
28,
14,
17,
18,
19,
20,
21,
29,
22,
30,
23,
31,
24,
32,
33,
34,
35,
25,
37,
25,
38,
26,
39,
26,
40,
41
},
order {
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 11,
ltop 7,
lbottom 28,
right 12,
rtop 17,
rbottom 14,
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,
37,
38,
39,
40,
41
},
conformers {
{
x {
{ 46701, 10, -4 },
{ 62028, 10, -4 },
{ 41701, 10, -4 },
{ 38611, 10, -4 },
{ 79823, 10, -4 },
{ 86515, 10, -4 },
{ 54791, 10, -4 },
{ 46701, 10, -4 },
{ 51701, 10, -4 },
{ 46701, 10, -4 },
{ 64302, 10, -4 },
{ 71733, 10, -4 },
{ 35823, 10, -4 },
{ 81515, 10, -4 },
{ 38041, 10, -4 },
{ 55361, 10, -4 },
{ 70688, 10, -4 },
{ 3989, 10, -3 },
{ 25878, 10, -4 },
{ 85582, 10, -4 },
{ 38041, 10, -4 },
{ 55361, 10, -4 },
{ 34013, 10, -4 },
{ 2, 10, 0 },
{ 46701, 10, -4 },
{ 24067, 10, -4 },
{ 55345, 10, -4 },
{ 65591, 10, -4 },
{ 32671, 10, -4 },
{ 6073, 10, -3 },
{ 46056, 10, -4 },
{ 23356, 10, -4 },
{ 79918, 10, -4 },
{ 88104, 10, -4 },
{ 91246, 10, -4 },
{ 81112, 10, -4 },
{ 32671, 10, -4 },
{ 6073, 10, -3 },
{ 36534, 10, -4 },
{ 13834, 10, -4 },
{ 20423, 10, -4 }
},
y {
{ -40352, 10, -4 },
{ 24072, 10, -4 },
{ 15036, 10, -4 },
{ 5526, 10, -4 },
{ 2314, 10, -3 },
{ 15708, 10, -4 },
{ 5526, 10, -4 },
{ -352, 10, -4 },
{ 15036, 10, -4 },
{ -10352, 10, -4 },
{ 2436, 10, -4 },
{ 9127, 10, -4 },
{ 23126, 10, -4 },
{ 7048, 10, -4 },
{ -15352, 10, -4 },
{ -15352, 10, -4 },
{ 19072, 10, -4 },
{ 32262, 10, -4 },
{ 22081, 10, -4 },
{ -2088, 10, -4 },
{ -25352, 10, -4 },
{ -25352, 10, -4 },
{ 40352, 10, -4 },
{ 30171, 10, -4 },
{ -30352, 10, -4 },
{ 39307, 10, -4 },
{ 20052, 10, -4 },
{ -3629, 10, -4 },
{ -12252, 10, -4 },
{ -12252, 10, -4 },
{ 3291, 10, -3 },
{ 16417, 10, -4 },
{ -4609, 10, -4 },
{ -7752, 10, -4 },
{ 434, 10, -4 },
{ 29204, 10, -4 },
{ -28452, 10, -4 },
{ -28452, 10, -4 },
{ 46016, 10, -4 },
{ 29523, 10, -4 },
{ 44323, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
7,
7,
10,
10,
13,
13,
15,
16,
18,
19,
21,
22,
23,
24
},
aid2 {
4,
9,
8,
8,
9,
15,
16,
18,
19,
21,
22,
23,
24,
25,
25,
26,
26
}
}
}
}
}
},
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 { 591, 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 3
},
{
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 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 "2021.10.14"
},
value binary '00000371C07BA0000400000000000000000000000001620000003060
0000000000000001D000001E02180000000C0AC19E243EC0926A0000AA03357754009204203187
001A98213866D80820F2C1D3D184A408608800C8C9871080C00E04000000000000000800000000
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 "(4Z)-4-[[3-(4-chlorophenyl)-1-phenyl-pyrazol-4-yl]methylen
e]-3-methyl-1H-pyrazol-5-one"
},
{
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 "(4Z)-4-[[3-(4-chlorophenyl)-1-phenyl-4-pyrazolyl]methylide
ne]-3-methyl-1H-pyrazol-5-one"
},
{
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 "(4Z)-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]me
thylidene]-3-methyl-1H-pyrazol-5-one"
},
{
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 "(4Z)-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylide
ne]-3-methyl-1H-pyrazol-5-one"
},
{
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 "(4Z)-4-[[3-(4-chlorophenyl)-1-phenyl-pyrazol-4-yl]methylid
ene]-3-methyl-1H-pyrazol-5-one"
},
{
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 "(4Z)-4-[[3-(4-chlorophenyl)-1-phenyl-pyrazol-4-yl]methylen
e]-5-methyl-2-pyrazolin-3-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H15ClN4O/c1-13-18(20(26)23-22-13)11-15-12-25(1
7-5-3-2-4-6-17)24-19(15)14-7-9-16(21)10-8-14/h2-12H,1H3,(H,23,26)/b18-11-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BLBDYIMGUJUZCA-WQRHYEAKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 39, 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 "362.0934388"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H15ClN4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "362.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=NNC(=O)C1=CC2=CN(N=C2C3=CC=C(C=C3)Cl)C4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC\1=NNC(=O)/C1=C\C2=CN(N=C2C3=CC=C(C=C3)Cl)C4=CC=CC=C4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 593, 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 "362.0934388"
}
},
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
}
}
}