PC-Compounds ::= {
{
id {
id cid 16760158
},
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
},
element {
br,
cl,
cl,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
20
},
aid2 {
10,
14,
19,
8,
12,
6,
11,
18,
20,
18,
20,
9,
11,
13,
10,
21,
22,
12,
23,
24,
25,
26,
27,
14,
15,
16,
17,
28,
19,
29,
19,
30,
31,
32
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 4,
top 9,
bottom 11,
below 13,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 9,
bottom 12,
below 23,
parity clockwise,
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
},
conformers {
{
x {
{ 74324, 10, -4 },
{ 34403, 10, -4 },
{ 51724, 10, -4 },
{ 48633, 10, -4 },
{ 34782, 10, -4 },
{ 35827, 10, -4 },
{ 2, 10, 0 },
{ 51724, 10, -4 },
{ 61724, 10, -4 },
{ 64814, 10, -4 },
{ 42213, 10, -4 },
{ 56724, 10, -4 },
{ 51724, 10, -4 },
{ 43063, 10, -4 },
{ 60384, 10, -4 },
{ 43063, 10, -4 },
{ 60384, 10, -4 },
{ 25, 10, -1 },
{ 51724, 10, -4 },
{ 26691, 10, -4 },
{ 61075, 10, -4 },
{ 67788, 10, -4 },
{ 65784, 10, -4 },
{ 37327, 10, -4 },
{ 45124, 10, -4 },
{ 60872, 10, -4 },
{ 52575, 10, -4 },
{ 65753, 10, -4 },
{ 37694, 10, -4 },
{ 65753, 10, -4 },
{ 22478, 10, -4 },
{ 25402, 10, -4 }
},
y {
{ 23794, 10, -4 },
{ 1193, 10, -4 },
{ -28807, 10, -4 },
{ 20704, 10, -4 },
{ 14794, 10, -4 },
{ 2474, 10, -3 },
{ 21375, 10, -4 },
{ 11193, 10, -4 },
{ 11193, 10, -4 },
{ 20704, 10, -4 },
{ 8103, 10, -4 },
{ 26582, 10, -4 },
{ 1193, 10, -4 },
{ -3807, 10, -4 },
{ -3807, 10, -4 },
{ -13807, 10, -4 },
{ -13807, 10, -4 },
{ 12715, 10, -4 },
{ -18807, 10, -4 },
{ 28807, 10, -4 },
{ 5027, 10, -4 },
{ 9904, 10, -4 },
{ 26827, 10, -4 },
{ 4286, 10, -4 },
{ 2629, 10, -4 },
{ 31189, 10, -4 },
{ 31189, 10, -4 },
{ -707, 10, -4 },
{ -16907, 10, -4 },
{ -16907, 10, -4 },
{ 7051, 10, -4 },
{ 34871, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
7,
7,
8,
10,
13,
13,
14,
15,
16,
17
},
aid2 {
6,
18,
20,
18,
20,
11,
1,
14,
15,
16,
17,
19,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 352, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 0
},
{
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 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 "2021.05.07"
},
value binary '00000371C07320000610000000000000000000000001624000003000
0000000000000001C000001E0248000001CC46E19826351086081400A2022043240012000B3085
801DC800080AA88A2E2281BB198730002CC00318A80790D0F20E84000000008100000800000001
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 "1-[[(2R,4S)-4-bromo-2-(2,4-dichlorophenyl)tetrahydrofuran-
2-yl]methyl]-1,2,4-triazole"
},
{
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 "1-[[(2R,4S)-4-bromo-2-(2,4-dichlorophenyl)-2-oxolanyl]meth
yl]-1,2,4-triazole"
},
{
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 "1-[[(2R,4S)-4-bromo-2-(2,4-dichlorophenyl)ox
olan-2-yl]methyl]-1,2,4-triazole"
},
{
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 "1-[[(2R,4S)-4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]meth
yl]-1,2,4-triazole"
},
{
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 "1-[[(2R,4S)-4-bromanyl-2-(2,4-dichlorophenyl)oxolan-2-yl]m
ethyl]-1,2,4-triazole"
},
{
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 "1-[[(2R,4S)-4-bromo-2-(2,4-dichlorophenyl)tetrahydrofuran-
2-yl]methyl]-1,2,4-triazole"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-1
9)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2/t9-,13-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HJJVPARKXDDIQD-ZANVPECISA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 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 "374.95408"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H12BrCl2N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "377.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1[C@@H](CO[C@@]1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br"
},
{
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 { 399, 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 "374.95408"
}
},
count {
heavy-atom 20,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}