PC-Compounds ::= {
{
id {
id cid 54702674
},
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,
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
},
charge {
{
aid 2,
value -1
},
{
aid 10,
value 1
}
}
},
bonds {
aid1 {
1,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
19,
19,
20,
20,
20,
22,
23,
23,
24,
24,
24
},
aid2 {
19,
13,
21,
14,
37,
16,
38,
18,
40,
21,
22,
12,
22,
31,
23,
41,
42,
43,
12,
14,
15,
25,
13,
26,
19,
20,
16,
27,
18,
21,
17,
28,
18,
29,
30,
32,
33,
34,
35,
36,
23,
24,
39,
44,
45,
46
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 15,
bottom 14,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 13,
bottom 11,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 12,
bottom 19,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 16,
bottom 11,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 5,
top 14,
bottom 17,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 10,
top 22,
bottom 24,
below 39,
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 },
{ 30063, 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 },
{ 32088, 10, -4 },
{ 46052, 10, -4 },
{ 17744, 10, -4 },
{ 8647, 10, -4 },
{ 7914, 10, -4 },
{ 11932, 10, -4 },
{ 35313, 10, -4 },
{ 65169, 10, -4 },
{ 58266, 10, -4 },
{ 59712, 10, -4 },
{ 57443, 10, -4 },
{ 48973, 10, -4 },
{ 17865, 10, -4 },
{ 0, 10, 0 },
{ 49343, 10, -4 },
{ 17865, 10, -4 },
{ 63372, 10, -4 },
{ 54903, 10, -4 },
{ 61103, 10, -4 },
{ 43783, 10, -4 },
{ 35313, 10, -4 },
{ 37582, 10, -4 }
},
y {
{ 19848, 10, -4 },
{ 89051, 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 },
{ 37008, 10, -4 },
{ 36608, 10, -4 },
{ 37006, 10, -4 },
{ 25626, 10, -4 },
{ 19361, 10, -4 },
{ 12463, 10, -4 },
{ 46608, 10, -4 },
{ 30628, 10, -4 },
{ 34614, 10, -4 },
{ 34068, 10, -4 },
{ 42537, 10, -4 },
{ 40268, 10, -4 },
{ 47016, 10, -4 },
{ 3067, 10, -3 },
{ 64708, 10, -4 },
{ 0, 10, 0 },
{ 66608, 10, -4 },
{ 68877, 10, -4 },
{ 58139, 10, -4 },
{ 68877, 10, -4 },
{ 66608, 10, -4 },
{ 58139, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wavy
},
aid1 {
11,
12,
13,
14,
16,
23
},
aid2 {
25,
9,
19,
4,
5,
10
}
}
}
}
}
},
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 5
},
{
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
00000000000000800000001E02100800000D7FE18046020802C00600880201D018000000002020
0000088188034803541201A00017500007D600992103FEECFCCE00000000000000000000000000
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-[[(3S,4R,4aR,5R,6R)-3-(chloromethyl)-5,6,8-trihydroxy-3
-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-methyl-2-oxo-eth
yl]ammonium;chloride"
},
{
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 "[1-[[(3S,4R,4aR,5R,6R)-3-(chloromethyl)-5,6,8-trihydroxy-3
-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-2-benzopyran-4-yl]amino]-1-oxopropan-2-yl
]ammonium;chloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[1-[[(3S,4R,4aR,5R,6
R)-3-(chloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrah
ydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]azanium;chloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[1-[[(3S,4R,4aR,5R,6R)-3-(chloromethyl)-5,6,8-trihydroxy-3
-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]a
zanium;chloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[1-[[(3S,4R,4aR,5R,6R)-3-(chloromethyl)-3-methyl-5,6,8-tri
s(oxidanyl)-1-oxidanylidene-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-ox
idanylidene-propan-2-yl]azanium;chloride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[2-[[(3S,4R,4aR,5R,6R)-3-(chloromethyl)-5,6,8-trihydroxy-1
-keto-3-methyl-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-2-keto-1-methyl-e
thyl]ammonium;chloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C14H21ClN2O6.ClH/c1-5(16)12(21)17-11-9-8(6(18)3-7
(19)10(9)20)13(22)23-14(11,2)4-15;/h5,7,9-11,18-20H,3-4,16H2,1-2H3,(H,17,21);1
H/t5?,7-,9+,10+,11-,14-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BTQFYLYDZZZWJH-VOTZAISESA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "384.0854918"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C14H22Cl2N2O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "385.2"
},
{
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)NC1C2C(C(CC(=C2C(=O)OC1(C)CCl)O)O)O)[NH3+].[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)N[C@@H]1[C@@H]2[C@H]([C@@H](CC(=C2C(=O)O[C@]1(C)CC
l)O)O)O)[NH3+].[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 { 144, 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 "384.0854918"
}
},
count {
heavy-atom 24,
atom-chiral 6,
atom-chiral-def 5,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}