PC-Compounds ::= {
{
id {
id cid 56642907
},
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
},
element {
cl,
cl,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
9,
10,
10,
11,
11,
11,
12,
12,
14,
14,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27
},
aid2 {
15,
16,
11,
13,
9,
13,
8,
19,
30,
8,
9,
13,
14,
10,
15,
16,
12,
28,
29,
17,
18,
20,
31,
22,
23,
25,
32,
26,
33,
21,
34,
21,
35,
38,
24,
36,
24,
37,
39,
27,
40,
27,
41,
42
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 7,
ltop 9,
lbottom 13,
right 8,
rtop 14,
rbottom 6,
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,
42
},
conformers {
{
x {
{ 21963, 10, -4 },
{ 56604, 10, -4 },
{ 55972, 10, -4 },
{ 30623, 10, -4 },
{ 52553, 10, -4 },
{ 39696, 10, -4 },
{ 42704, 10, -4 },
{ 36276, 10, -4 },
{ 39284, 10, -4 },
{ 39284, 10, -4 },
{ 6582, 10, -3 },
{ 6924, 10, -3 },
{ 52552, 10, -4 },
{ 26428, 10, -4 },
{ 30623, 10, -4 },
{ 47944, 10, -4 },
{ 79088, 10, -4 },
{ 62812, 10, -4 },
{ 33268, 10, -4 },
{ 2, 10, 0 },
{ 2342, 10, -3 },
{ 30623, 10, -4 },
{ 47944, 10, -4 },
{ 39284, 10, -4 },
{ 82509, 10, -4 },
{ 66233, 10, -4 },
{ 76081, 10, -4 },
{ 6582, 10, -3 },
{ 71926, 10, -4 },
{ 45802, 10, -4 },
{ 24307, 10, -4 },
{ 83074, 10, -4 },
{ 56707, 10, -4 },
{ 35389, 10, -4 },
{ 13894, 10, -4 },
{ 25254, 10, -4 },
{ 53313, 10, -4 },
{ 19435, 10, -4 },
{ 39284, 10, -4 },
{ 88614, 10, -4 },
{ 62247, 10, -4 },
{ 78201, 10, -4 }
},
y {
{ -20229, 10, -4 },
{ -20229, 10, -4 },
{ 10301, 10, -4 },
{ -5229, 10, -4 },
{ -9095, 10, -4 },
{ 16226, 10, -4 },
{ -832, 10, -4 },
{ 6829, 10, -4 },
{ -10229, 10, -4 },
{ -20229, 10, -4 },
{ 12038, 10, -4 },
{ 21435, 10, -4 },
{ 905, 10, -4 },
{ 5092, 10, -4 },
{ -25229, 10, -4 },
{ -25229, 10, -4 },
{ 23171, 10, -4 },
{ 29095, 10, -4 },
{ 23886, 10, -4 },
{ 12752, 10, -4 },
{ 2215, 10, -3 },
{ -35229, 10, -4 },
{ -35229, 10, -4 },
{ -40229, 10, -4 },
{ 32568, 10, -4 },
{ 38492, 10, -4 },
{ 40229, 10, -4 },
{ 5838, 10, -4 },
{ 10961, 10, -4 },
{ 17302, 10, -4 },
{ -734, 10, -4 },
{ 18422, 10, -4 },
{ 28019, 10, -4 },
{ 29712, 10, -4 },
{ 11676, 10, -4 },
{ -38329, 10, -4 },
{ -38329, 10, -4 },
{ 26899, 10, -4 },
{ -46429, 10, -4 },
{ 33645, 10, -4 },
{ 43242, 10, -4 },
{ 46055, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
12,
12,
15,
16,
17,
18,
22,
23,
25,
26
},
aid2 {
15,
16,
17,
18,
22,
23,
25,
26,
24,
24,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 64, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371C07A30000600000000000000000000000000000000003060
80000000000000014000001E02100000000C0EE19826300882C004008802A4D648008200002407
00088881080AC808263689371882310024F00108AD4788C8A08E00000000008100000000000001
020000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "benzyl
(2Z)-3-(2,6-dichlorophenyl)-3-oxo-2-(1H-pyridin-2-ylidene)propanoate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2Z)-3-(2,6-dichlorophenyl)-3-oxo-2-(1H-pyridin-2-ylidene)
propanoic acid (phenylmethyl) ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "benzyl
(2Z)-3-(2,6-dichlorophenyl)-3-oxo-2-(1H-pyridin-2-ylidene)propa
noate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "benzyl
(2Z)-3-(2,6-dichlorophenyl)-3-oxo-2-(1H-pyridin-2-ylidene)propanoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(phenylmethyl)
(2Z)-3-[2,6-bis(chloranyl)phenyl]-3-oxidanylidene-2-(1H-pyridin-2-ylidene)pro
panoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2Z)-3-(2,6-dichlorophenyl)-3-keto-2-(1H-pyridin-2-ylidene
)propionic acid benzyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H15Cl2NO3/c22-15-9-6-10-16(23)18(15)20(25)19(1
7-11-4-5-12-24-17)21(26)27-13-14-7-2-1-3-8-14/h1-12,24H,13H2/b19-17-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NZLJFCSOKLCNRS-ZPHPHTNESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 56, 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 "399.0428987"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H15Cl2NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "400.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC=C(C=C1)COC(=O)C(=C2C=CC=CN2)C(=O)C3=C(C=CC=C3Cl)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC=C(C=C1)COC(=O)/C(=C\2/C=CC=CN2)/C(=O)C3=C(C=CC=C3Cl)
Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 554, 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 "399.0428987"
}
},
count {
heavy-atom 27,
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
}
}
}