PC-Compounds ::= {
{
id {
id cid 54702983
},
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
},
element {
cl,
cl,
cl,
o,
o,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
20,
21,
21,
21,
23,
24,
24,
25,
25,
25
},
aid2 {
20,
20,
46,
14,
22,
15,
37,
17,
38,
19,
39,
22,
23,
13,
23,
32,
24,
44,
45,
13,
15,
16,
26,
14,
27,
20,
21,
17,
28,
19,
22,
18,
29,
19,
30,
31,
33,
34,
35,
36,
24,
25,
40,
41,
42,
43
},
order {
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 15,
bottom 16,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 10,
top 12,
bottom 14,
below 27,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 13,
bottom 20,
below 21,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 5,
top 12,
bottom 17,
below 28,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 6,
top 15,
bottom 18,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 24,
above 11,
top 23,
bottom 25,
below 40,
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,
45,
46
},
conformers {
{
x {
{ 64343, 10, -4 },
{ 64343, 10, -4 },
{ 27771, 10, -4 },
{ 49343, 10, -4 },
{ 23199, 10, -4 },
{ 5381, 10, -4 },
{ 23199, 10, -4 },
{ 40682, 10, -4 },
{ 58003, 10, -4 },
{ 40682, 10, -4 },
{ 58003, 10, -4 },
{ 32022, 10, -4 },
{ 40682, 10, -4 },
{ 49343, 10, -4 },
{ 23083, 10, -4 },
{ 32022, 10, -4 },
{ 14022, 10, -4 },
{ 14022, 10, -4 },
{ 23083, 10, -4 },
{ 59343, 10, -4 },
{ 54343, 10, -4 },
{ 40682, 10, -4 },
{ 49343, 10, -4 },
{ 49343, 10, -4 },
{ 40682, 10, -4 },
{ 3207, 10, -3 },
{ 46052, 10, -4 },
{ 17744, 10, -4 },
{ 8647, 10, -4 },
{ 7914, 10, -4 },
{ 11932, 10, -4 },
{ 35313, 10, -4 },
{ 65543, 10, -4 },
{ 59712, 10, -4 },
{ 57443, 10, -4 },
{ 48973, 10, -4 },
{ 17865, 10, -4 },
{ 0, 10, 0 },
{ 17865, 10, -4 },
{ 49343, 10, -4 },
{ 43783, 10, -4 },
{ 35313, 10, -4 },
{ 37582, 10, -4 },
{ 58003, 10, -4 },
{ 63372, 10, -4 },
{ 37771, 10, -4 }
},
y {
{ 19848, 10, -4 },
{ 37168, 10, -4 },
{ 89874, 10, -4 },
{ 18508, 10, -4 },
{ 43854, 10, -4 },
{ 33749, 10, -4 },
{ 3162, 10, -4 },
{ 3508, 10, -4 },
{ 43508, 10, -4 },
{ 43508, 10, -4 },
{ 63508, 10, -4 },
{ 28508, 10, -4 },
{ 33508, 10, -4 },
{ 28508, 10, -4 },
{ 33854, 10, -4 },
{ 18508, 10, -4 },
{ 28716, 10, -4 },
{ 183, 10, -2 },
{ 13161, 10, -4 },
{ 28508, 10, -4 },
{ 37168, 10, -4 },
{ 13508, 10, -4 },
{ 48508, 10, -4 },
{ 58508, 10, -4 },
{ 63508, 10, -4 },
{ 34708, 10, -4 },
{ 36608, 10, -4 },
{ 37006, 10, -4 },
{ 25626, 10, -4 },
{ 19361, 10, -4 },
{ 12463, 10, -4 },
{ 46608, 10, -4 },
{ 28508, 10, -4 },
{ 34068, 10, -4 },
{ 42537, 10, -4 },
{ 40268, 10, -4 },
{ 47016, 10, -4 },
{ 3067, 10, -3 },
{ 0, 10, 0 },
{ 64708, 10, -4 },
{ 68877, 10, -4 },
{ 66608, 10, -4 },
{ 58139, 10, -4 },
{ 69708, 10, -4 },
{ 60408, 10, -4 },
{ 89874, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wavy
},
aid1 {
12,
13,
14,
15,
17,
24
},
aid2 {
16,
10,
21,
5,
6,
11
}
}
}
}
}
},
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 { 584, 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 7
},
{
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 6
},
{
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 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 "2021.10.14"
},
value binary '00000371E07338000600000000000000000000000000000000002440
00000000000000800000001E02100800000D7FE180C6020802C00600880201D018000000002020
0000088188034803541201A00017500007D600992103FEECFCCE00000000000000000000000000
000000000000000000'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 "2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-
oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide;hydrochloride"
},
{
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 "2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-
oxo-4a,5,6,7-tetrahydro-4H-2-benzopyran-4-yl]propanamide;hydrochloride"
},
{
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 "2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-me
thyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide;hy
drochloride"
},
{
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 "2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-
oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide;hydrochloride"
},
{
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 "2-azanyl-N-[3-[bis(chloranyl)methyl]-3-methyl-5,6,8-tris(o
xidanyl)-1-oxidanylidene-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide;hy
drochloride"
},
{
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 "2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-1-keto-3-me
thyl-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propionamide;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C14H20Cl2N2O6.ClH/c1-4(17)11(22)18-10-8-7(5(19)3-
6(20)9(8)21)12(23)24-14(10,2)13(15)16;/h4,6,8-10,13,19-21H,3,17H2,1-2H3,(H,18,
22);1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AKPKWIDQDYLTIW-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "418.046519"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C14H21Cl3N2O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "419.7"
},
{
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(=O)NC1C2C(C(CC(=C2C(=O)OC1(C)C(Cl)Cl)O)O)O)N.Cl"
},
{
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(=O)NC1C2C(C(CC(=C2C(=O)OC1(C)C(Cl)Cl)O)O)O)N.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 { 142, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "418.046519"
}
},
count {
heavy-atom 25,
atom-chiral 6,
atom-chiral-def 0,
atom-chiral-undef 6,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers 10
}
}
}