PC-Compounds ::= {
{
id {
id cid 6440728
},
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
},
element {
cl,
cl,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
4,
5,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
15,
16,
17,
17,
18,
19,
19,
20,
20
},
aid2 {
16,
21,
8,
33,
5,
12,
15,
18,
15,
18,
8,
9,
10,
11,
12,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
13,
14,
32,
16,
17,
34,
19,
20,
35,
36,
21,
37,
21,
38
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 3,
top 12,
bottom 7,
below 22,
parity counterclockwise,
type tetrahedral
},
planar {
left 12,
ltop 4,
lbottom 8,
right 13,
rtop 32,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54071, 10, -4 },
{ 40981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 68301, 10, -4 },
{ 58301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 37891, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 50981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 6001, 10, -3 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 },
{ 62932, 10, -4 },
{ 71401, 10, -4 },
{ 73671, 10, -4 },
{ 63671, 10, -4 },
{ 55201, 10, -4 },
{ 52932, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 31994, 10, -4 },
{ 5135, 10, -3 },
{ 54625, 10, -4 },
{ 23291, 10, -4 },
{ 5135, 10, -3 }
},
y {
{ -5194, 10, -4 },
{ -35194, 10, -4 },
{ -5194, 10, -4 },
{ 19806, 10, -4 },
{ 25684, 10, -4 },
{ 35194, 10, -4 },
{ 9806, 10, -4 },
{ 4806, 10, -4 },
{ 14806, 10, -4 },
{ 1146, 10, -4 },
{ 18466, 10, -4 },
{ 9806, 10, -4 },
{ 4806, 10, -4 },
{ -5194, 10, -4 },
{ 25684, 10, -4 },
{ -10194, 10, -4 },
{ -10194, 10, -4 },
{ 35194, 10, -4 },
{ -20194, 10, -4 },
{ -20194, 10, -4 },
{ -25194, 10, -4 },
{ 1706, 10, -4 },
{ 9436, 10, -4 },
{ 17906, 10, -4 },
{ 20175, 10, -4 },
{ -1954, 10, -4 },
{ -4224, 10, -4 },
{ 4246, 10, -4 },
{ 21566, 10, -4 },
{ 23835, 10, -4 },
{ 15366, 10, -4 },
{ 7906, 10, -4 },
{ -8294, 10, -4 },
{ 23768, 10, -4 },
{ -7094, 10, -4 },
{ 4021, 10, -3 },
{ -23294, 10, -4 },
{ -23294, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
6,
6,
8,
14,
14,
16,
17,
19,
20
},
aid2 {
5,
15,
18,
15,
18,
3,
16,
17,
19,
20,
21,
21
}
}
}
}
}
},
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 { 384, 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 4
},
{
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 '00000371E07320000600000000000000000000000001600000003000
0000000000000001C000001E02080800000E1EA19826371086081200A2022443640012000B3087
801DC8000802888A3C22819B108470002880021898070080000F04000000008100000800000001
020000000000000000'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 "(E,3R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazo
l-1-yl)pent-1-en-3-ol"
},
{
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 "(E,3R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazo
l-1-yl)-1-penten-3-ol"
},
{
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 "(E,3R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2
-(1,2,4-triazol-1-yl)pent-1-en-3-ol"
},
{
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 "(E,3R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazo
l-1-yl)pent-1-en-3-ol"
},
{
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 "(E,3R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazo
l-1-yl)pent-1-en-3-ol"
},
{
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 "(E,3R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazo
l-1-yl)pent-1-en-3-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6
-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+/t14-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FBOUIAKEJMZPQG-BLXFFLACSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 42, 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 "325.0748676"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H17Cl2N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "326.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)[C@H](/C(=C\C1=C(C=C(C=C1)Cl)Cl)/N2C=NC=N2)O"
},
{
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 { 509, 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 "325.0748676"
}
},
count {
heavy-atom 21,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}