PC-Compounds ::= {
{
id {
id cid 6446725
},
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,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78
},
element {
cl,
cl,
cl,
cl,
cl,
cl,
cl,
cl,
cl,
p,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
10,
10,
10,
11,
11,
12,
13,
14,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
33,
34,
34,
34,
35,
36,
37,
37,
38,
38,
38,
39,
39,
39,
41,
41,
42,
42,
44,
44,
44,
45,
45,
45,
46,
47,
47,
47
},
aid2 {
18,
19,
20,
21,
22,
23,
36,
43,
46,
12,
13,
14,
15,
26,
40,
35,
38,
39,
40,
40,
47,
75,
19,
20,
48,
21,
49,
22,
50,
23,
51,
23,
52,
53,
25,
26,
27,
28,
29,
30,
32,
54,
31,
55,
33,
56,
31,
57,
58,
33,
59,
60,
35,
36,
37,
46,
41,
42,
61,
44,
62,
63,
45,
64,
65,
43,
66,
43,
67,
68,
69,
70,
71,
72,
73,
74,
76,
77,
78
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 35,
ltop 12,
lbottom 34,
right 46,
rtop 74,
rbottom 9,
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,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78
},
conformers {
{
x {
{ 121942, 10, -4 },
{ 121942, 10, -4 },
{ 104621, 10, -4 },
{ 104621, 10, -4 },
{ 87301, 10, -4 },
{ 87301, 10, -4 },
{ 0, 10, 0 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 25981, 10, -4 },
{ 99957, 10, -4 },
{ 25981, 10, -4 },
{ 25981, 10, -4 },
{ 35981, 10, -4 },
{ 15981, 10, -4 },
{ 82637, 10, -4 },
{ 91297, 10, -4 },
{ 113282, 10, -4 },
{ 113282, 10, -4 },
{ 104621, 10, -4 },
{ 104621, 10, -4 },
{ 95961, 10, -4 },
{ 95961, 10, -4 },
{ 108618, 10, -4 },
{ 108618, 10, -4 },
{ 99957, 10, -4 },
{ 117557, 10, -4 },
{ 99957, 10, -4 },
{ 117557, 10, -4 },
{ 91297, 10, -4 },
{ 91297, 10, -4 },
{ 126618, 10, -4 },
{ 126618, 10, -4 },
{ 1732, 10, -3 },
{ 1732, 10, -3 },
{ 866, 10, -3 },
{ 25981, 10, -4 },
{ 34641, 10, -4 },
{ 40981, 10, -4 },
{ 91297, 10, -4 },
{ 866, 10, -3 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ 34641, 10, -4 },
{ 50981, 10, -4 },
{ 866, 10, -3 },
{ 82637, 10, -4 },
{ 118651, 10, -4 },
{ 113282, 10, -4 },
{ 109991, 10, -4 },
{ 99252, 10, -4 },
{ 95961, 10, -4 },
{ 95961, 10, -4 },
{ 117485, 10, -4 },
{ 99957, 10, -4 },
{ 117485, 10, -4 },
{ 85928, 10, -4 },
{ 85928, 10, -4 },
{ 131975, 10, -4 },
{ 131975, 10, -4 },
{ 3135, 10, -3 },
{ 36762, 10, -4 },
{ 40747, 10, -4 },
{ 35155, 10, -4 },
{ 42057, 10, -4 },
{ 3291, 10, -4 },
{ 3135, 10, -3 },
{ 40841, 10, -4 },
{ 34641, 10, -4 },
{ 28441, 10, -4 },
{ 50981, 10, -4 },
{ 57181, 10, -4 },
{ 50981, 10, -4 },
{ 866, 10, -3 },
{ 96666, 10, -4 },
{ 79537, 10, -4 },
{ 77268, 10, -4 },
{ 85737, 10, -4 }
},
y {
{ 3, 10, 0 },
{ 1, 10, 0 },
{ 4, 10, 0 },
{ 0, 10, 0 },
{ 3, 10, 0 },
{ 1, 10, 0 },
{ 47901, 10, -4 },
{ 17901, 10, -4 },
{ 57901, 10, -4 },
{ 72901, 10, -4 },
{ 85456, 10, -4 },
{ 62901, 10, -4 },
{ 82901, 10, -4 },
{ 72901, 10, -4 },
{ 72901, 10, -4 },
{ 85456, 10, -4 },
{ 70456, 10, -4 },
{ 25, 10, -1 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 15, 10, -1 },
{ 100456, 10, -4 },
{ 110456, 10, -4 },
{ 95456, 10, -4 },
{ 9511, 10, -3 },
{ 115456, 10, -4 },
{ 115803, 10, -4 },
{ 100456, 10, -4 },
{ 110456, 10, -4 },
{ 100248, 10, -4 },
{ 110664, 10, -4 },
{ 47901, 10, -4 },
{ 57901, 10, -4 },
{ 42901, 10, -4 },
{ 42901, 10, -4 },
{ 87901, 10, -4 },
{ 64241, 10, -4 },
{ 80456, 10, -4 },
{ 32901, 10, -4 },
{ 32901, 10, -4 },
{ 27901, 10, -4 },
{ 97901, 10, -4 },
{ 64241, 10, -4 },
{ 62901, 10, -4 },
{ 65456, 10, -4 },
{ 219, 10, -2 },
{ 88, 10, -2 },
{ 331, 10, -2 },
{ 69, 10, -2 },
{ 312, 10, -2 },
{ 88, 10, -2 },
{ 8891, 10, -3 },
{ 121656, 10, -4 },
{ 122002, 10, -4 },
{ 97356, 10, -4 },
{ 113556, 10, -4 },
{ 97127, 10, -4 },
{ 113785, 10, -4 },
{ 46001, 10, -4 },
{ 82075, 10, -4 },
{ 88978, 10, -4 },
{ 6212, 10, -3 },
{ 58135, 10, -4 },
{ 29801, 10, -4 },
{ 29801, 10, -4 },
{ 97901, 10, -4 },
{ 104101, 10, -4 },
{ 97901, 10, -4 },
{ 58041, 10, -4 },
{ 64241, 10, -4 },
{ 70441, 10, -4 },
{ 69101, 10, -4 },
{ 67356, 10, -4 },
{ 70825, 10, -4 },
{ 62356, 10, -4 },
{ 60087, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
24,
24,
24,
25,
25,
26,
27,
28,
29,
30,
32,
34,
34,
36,
37,
41,
42
},
aid2 {
25,
26,
27,
28,
29,
30,
32,
31,
33,
31,
33,
36,
37,
41,
42,
43,
43
}
}
}
}
}
},
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 { 701, 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 6
},
{
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 9
},
{
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 '00000371E07A38020780000000000000000000000000000000003060
C1800000000000C15400001E02100020000C07A09866320EC2C005108842204218800208002025
000888C00E0A890C262285331A88322024C21108A80780C0B00E84000100009900000800220001
320008000000000000'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)-2-chloro-1-(2,4-dichlorophenyl)vinyl] diethyl
phosphate;1,2,3,4,5,6-hexachlorocyclohexane;1-naphthyl N-methylcarbamate"
},
{
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 "1,2,3,4,5,6-hexachlorocyclohexane;N-methylcarbamic acid
1-naphthalenyl ester;phosphoric acid
[(E)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl 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 "[(E)-2-chloro-1-(2,4-dichlorophenyl)ethenyl]
diethyl phosphate;1,2,3,4,5,6-hexachlorocyclohexane;naphthalen-1-yl
N-methylcarbamate"
},
{
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)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl
phosphate;1,2,3,4,5,6-hexachlorocyclohexane;naphthalen-1-yl N-methylcarbamate"
},
{
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)-2-chloranyl-1-(2,4-dichlorophenyl)ethenyl] diethyl
phosphate;1,2,3,4,5,6-hexakis(chloranyl)cyclohexane;naphthalen-1-yl
N-methylcarbamate"
},
{
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 "1,2,3,4,5,6-hexachlorocyclohexane;N-methylcarbamic acid
1-naphthyl ester;phosphoric acid [(E)-2-chloro-1-(2,4-dichlorophenyl)vinyl]
diethyl 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/C12H14Cl3O4P.C12H11NO2.C6H6Cl6/c1-3-17-20(16,18-4
-2)19-12(8-13)10-6-5-9(14)7-11(10)15;1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11;
7-1-2(8)4(10)6(12)5(11)3(1)9/h5-8H,3-4H2,1-2H3;2-8H,1H3,(H,13,14);1-6H/b12-8+;;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ITNYVHLKDFAWIV-BPWZRWDXSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "850.902674"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H31Cl9NO6P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "851.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl.CNC(=O)OC1=CC=CC2
=CC=CC=C21.C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOP(=O)(OCC)O/C(=C/Cl)/C1=C(C=C(C=C1)Cl)Cl.CNC(=O)OC1=CC=
CC2=CC=CC=C21.C1(C(C(C(C(C1Cl)Cl)Cl)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 "2021.10.14"
},
value fval { 831, 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 "846.908574"
}
},
count {
heavy-atom 47,
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 3,
tautomers 2
}
}
}