PC-Compounds ::= {
{
id {
id cid 54750672
},
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
},
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
20,
21,
21,
21,
23,
24,
24,
25,
25,
25
},
aid2 {
20,
20,
48,
14,
22,
17,
38,
19,
39,
22,
23,
46,
47,
13,
23,
33,
24,
44,
45,
13,
15,
16,
26,
14,
27,
20,
21,
17,
28,
29,
19,
22,
18,
30,
19,
31,
32,
34,
35,
36,
37,
24,
25,
40,
41,
42,
43
},
order {
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,
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 17,
above 5,
top 15,
bottom 18,
below 30,
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,
47,
48
},
conformers {
{
x {
{ 94516, 10, -4 },
{ 94516, 10, -4 },
{ 0, 10, 0 },
{ 79516, 10, -4 },
{ 35555, 10, -4 },
{ 53372, 10, -4 },
{ 70856, 10, -4 },
{ 53536, 10, -4 },
{ 62945, 10, -4 },
{ 70856, 10, -4 },
{ 53536, 10, -4 },
{ 62196, 10, -4 },
{ 70856, 10, -4 },
{ 79516, 10, -4 },
{ 53256, 10, -4 },
{ 62196, 10, -4 },
{ 44196, 10, -4 },
{ 44196, 10, -4 },
{ 53256, 10, -4 },
{ 89516, 10, -4 },
{ 84516, 10, -4 },
{ 70856, 10, -4 },
{ 62196, 10, -4 },
{ 62196, 10, -4 },
{ 70856, 10, -4 },
{ 62244, 10, -4 },
{ 76225, 10, -4 },
{ 57302, 10, -4 },
{ 4932, 10, -3 },
{ 3882, 10, -3 },
{ 38087, 10, -4 },
{ 42105, 10, -4 },
{ 76225, 10, -4 },
{ 95716, 10, -4 },
{ 89886, 10, -4 },
{ 87616, 10, -4 },
{ 79147, 10, -4 },
{ 30174, 10, -4 },
{ 48039, 10, -4 },
{ 62196, 10, -4 },
{ 73956, 10, -4 },
{ 76225, 10, -4 },
{ 67756, 10, -4 },
{ 53536, 10, -4 },
{ 48166, 10, -4 },
{ 68314, 10, -4 },
{ 57576, 10, -4 },
{ 1, 10, 0 }
},
y {
{ 19848, 10, -4 },
{ 37168, 10, -4 },
{ 44941, 10, -4 },
{ 18508, 10, -4 },
{ 33749, 10, -4 },
{ 3162, 10, -4 },
{ 3508, 10, -4 },
{ 43508, 10, -4 },
{ 89881, 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 },
{ 38552, 10, -4 },
{ 38645, 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 },
{ 3067, 10, -3 },
{ 0, 10, 0 },
{ 64708, 10, -4 },
{ 58139, 10, -4 },
{ 66608, 10, -4 },
{ 68877, 10, -4 },
{ 69708, 10, -4 },
{ 60408, 10, -4 },
{ 92981, 10, -4 },
{ 92981, 10, -4 },
{ 44941, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy
},
aid1 {
12,
13,
14,
17,
24
},
aid2 {
15,
10,
21,
5,
11
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.12.21"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 553, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07338000600000000000000000000000000000000002440
00000000000000800000001E02100800000D7FE180C6020802C00600880201D018000000002020
0000088188034802541201A00017500005D600982103BCECFCCE00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-amino-N-[3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo
-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide;hydrate;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-amino-N-[3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo
-4a,5,6,7-tetrahydro-4H-2-benzopyran-4-yl]propanamide;hydrate;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-amino-N-[3-(dichloromethyl)-6,8-dihydroxy-3-methy
l-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide;hydra
te;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-amino-N-[3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo
-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide;hydrate;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-azanyl-N-[3-[bis(chloranyl)methyl]-3-methyl-6,8-bis(oxid
anyl)-1-oxidanylidene-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide;hydra
te;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-amino-N-[3-(dichloromethyl)-6,8-dihydroxy-1-keto-3-methy
l-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propionamide;hydrate;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C14H20Cl2N2O5.ClH.H2O/c1-5(17)11(21)18-10-7-3-6(1
9)4-8(20)9(7)12(22)23-14(10,2)13(15)16;;/h5-7,10,13,19-20H,3-4,17H2,1-2H3,(H,1
8,21);1H;1H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XXYJGVKDSOLYTB-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "420.062170"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C14H23Cl3N2O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "421.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C(=O)NC1C2CC(CC(=C2C(=O)OC1(C)C(Cl)Cl)O)O)N.O.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C(=O)NC1C2CC(CC(=C2C(=O)OC1(C)C(Cl)Cl)O)O)N.O.Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 123, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "420.062170"
}
},
count {
heavy-atom 25,
atom-chiral 5,
atom-chiral-def 0,
atom-chiral-undef 5,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}