PC-Compounds ::= {
{
id {
id cid 3333
},
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
},
element {
cl,
cl,
o,
o,
o,
o,
n,
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,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
15,
15,
15,
16,
16,
16,
18,
19,
19,
20,
21,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25
},
aid2 {
18,
20,
14,
23,
17,
24,
14,
17,
12,
13,
27,
9,
10,
11,
26,
12,
14,
13,
17,
18,
19,
15,
16,
28,
29,
30,
31,
32,
33,
20,
21,
34,
22,
22,
35,
36,
25,
37,
38,
39,
40,
41,
42,
43,
44
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 10,
bottom 11,
below 26,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 8181, 10, -3 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 8705, 10, -3 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 2, 10, 0 },
{ 68671, 10, -4 },
{ 63301, 10, -4 },
{ 42881, 10, -4 },
{ 40611, 10, -4 },
{ 49081, 10, -4 },
{ 77522, 10, -4 },
{ 85991, 10, -4 },
{ 83722, 10, -4 },
{ 49272, 10, -4 },
{ 49272, 10, -4 },
{ 63301, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 101042, 10, -4 },
{ 103312, 10, -4 },
{ 94842, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 14836, 10, -4 },
{ 281, 10, -2 },
{ -69, 10, -2 },
{ -69, 10, -2 },
{ 81, 10, -2 },
{ 576, 10, -3 },
{ -219, 10, -2 },
{ -19, 10, -2 },
{ -69, 10, -2 },
{ -69, 10, -2 },
{ 81, 10, -2 },
{ -169, 10, -2 },
{ -169, 10, -2 },
{ -19, 10, -2 },
{ -219, 10, -2 },
{ -219, 10, -2 },
{ -19, 10, -2 },
{ 131, 10, -2 },
{ 131, 10, -2 },
{ 231, 10, -2 },
{ 231, 10, -2 },
{ 281, 10, -2 },
{ -19, 10, -2 },
{ -19, 10, -2 },
{ -69, 10, -2 },
{ 12, 10, -2 },
{ -281, 10, -2 },
{ -16531, 10, -4 },
{ -25, 10, -1 },
{ -27269, 10, -4 },
{ -27269, 10, -4 },
{ -25, 10, -1 },
{ -16531, 10, -4 },
{ 1, 10, 0 },
{ 262, 10, -2 },
{ 343, 10, -2 },
{ 2849, 10, -4 },
{ 2849, 10, -4 },
{ -7269, 10, -4 },
{ 12, 10, -2 },
{ 3469, 10, -4 },
{ -1531, 10, -4 },
{ -1, 10, 0 },
{ -12269, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
11,
11,
18,
19,
20,
21
},
aid2 {
11,
18,
19,
20,
21,
22,
22
}
}
}
}
}
},
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 { 614, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 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 "2021.10.14"
},
value binary '00000371E07A38000600000000000000000000000000000000003040
00000000000000010000001E02100000000D0AA19822320882C00400880224D248000200002005
00088A410002C808243281331082300024900088A94788EEE88E80000020000100040000004000
020008000000000000'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 "O5-ethyl O3-methyl
4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate"
},
{
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 "4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,
5-dicarboxylic acid O5-ethyl ester O3-methyl ester"
},
{
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 "5-O-ethyl 3-O-methyl
4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate"
},
{
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 "5-O-ethyl 3-O-methyl
4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate"
},
{
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 "O5-ethyl O3-methyl
4-[2,3-bis(chloranyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxyla
te"
},
{
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 "4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,
5-dicarboxylic acid O5-ethyl ester O3-methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(2
2)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RZTAMFZIAATZDJ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
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 "383.0691135"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H19Cl2NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "384.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C"
},
{
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 { 646, 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 "383.0691135"
}
},
count {
heavy-atom 25,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 5
}
}
}