PC-Compounds ::= {
{
id {
id cid 51375263
},
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
},
element {
cl,
cl,
cl,
o,
n,
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
},
charge {
{
aid 5,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
12,
12,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
20,
20,
21,
21,
22,
22,
23,
23
},
aid2 {
11,
19,
24,
7,
10,
8,
13,
14,
13,
16,
33,
8,
9,
25,
26,
27,
11,
12,
15,
28,
29,
17,
18,
30,
31,
16,
32,
20,
21,
34,
19,
35,
19,
36,
22,
37,
23,
38,
24,
39,
24,
40
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 9,
bottom 8,
below 25,
parity counterclockwise,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 66962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63871, 10, -4 },
{ 80052, 10, -4 },
{ 45981, 10, -4 },
{ 76962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 57932, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 77331, 10, -4 },
{ 57975, 10, -4 },
{ 85948, 10, -4 },
{ 63317, 10, -4 },
{ 80606, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 3732, 10, -3 }
},
y {
{ -7702, 10, -4 },
{ -37702, 10, -4 },
{ 37298, 10, -4 },
{ 7298, 10, -4 },
{ 17298, 10, -4 },
{ 32686, 10, -4 },
{ 2298, 10, -4 },
{ 7298, 10, -4 },
{ -7702, 10, -4 },
{ 17298, 10, -4 },
{ -12702, 10, -4 },
{ -12702, 10, -4 },
{ 23176, 10, -4 },
{ 23176, 10, -4 },
{ 22298, 10, -4 },
{ 32686, 10, -4 },
{ -22702, 10, -4 },
{ -22702, 10, -4 },
{ -27702, 10, -4 },
{ 17298, 10, -4 },
{ 32298, 10, -4 },
{ 22298, 10, -4 },
{ 37298, 10, -4 },
{ 32298, 10, -4 },
{ -802, 10, -4 },
{ 1472, 10, -4 },
{ 8374, 10, -4 },
{ 16221, 10, -4 },
{ 23124, 10, -4 },
{ -9602, 10, -4 },
{ 2126, 10, -3 },
{ 2126, 10, -3 },
{ 37702, 10, -4 },
{ 37702, 10, -4 },
{ -25802, 10, -4 },
{ -25802, 10, -4 },
{ 11098, 10, -4 },
{ 35398, 10, -4 },
{ 19198, 10, -4 },
{ 43498, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
9,
9,
11,
12,
14,
15,
15,
17,
18,
20,
21,
22,
23
},
aid2 {
13,
14,
13,
16,
4,
11,
12,
17,
18,
16,
20,
21,
19,
19,
22,
23,
24,
24
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 379, 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 1
},
{
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 '00000371E07B20000600000000000000000000000001600000003060
0000000000000001D000001E02100000000C16E19A263D9097CD9400A0023067640002802DB117
A009C980183A888A6E2281BB199730002CD00398A82790C0A00E04000000008100000800000001
020000000000000000'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 "3-[(2S)-2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)
ethyl]-1H-imidazol-3-ium"
},
{
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 "3-[(2S)-2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)
ethyl]-1H-imidazol-3-ium"
},
{
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 "3-[(2S)-2-[(4-chlorophenyl)methoxy]-2-(2,4-dichloro
phenyl)ethyl]-1H-imidazol-3-ium"
},
{
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 "3-[(2S)-2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)
ethyl]-1H-imidazol-3-ium"
},
{
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 "3-[(2S)-2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)
ethyl]-1H-imidazol-3-ium"
},
{
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 "3-[(2S)-2-(4-chlorobenzyl)oxy-2-(2,4-dichlorophenyl)ethyl]
-1H-imidazol-3-ium"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-
8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/p+1/t18-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LEZWWPYKPKIXLL-GOSISDBHSA-O"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 49, 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 "381.032821"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H16Cl3N2O+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "382.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC(=CC=C1COC(C[N+]2=CNC=C2)C3=C(C=C(C=C3)Cl)Cl)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC(=CC=C1CO[C@H](C[N+]2=CNC=C2)C3=C(C=C(C=C3)Cl)Cl)Cl"
},
{
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 { 289, 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 "381.032821"
}
},
count {
heavy-atom 24,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}