PC-Compounds ::= {
{
id {
id cid 54721225
},
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
},
element {
cl,
cl,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
18,
19,
19,
19,
21,
22,
22,
23,
23,
23
},
aid2 {
18,
18,
12,
20,
15,
36,
17,
38,
20,
21,
11,
21,
31,
22,
42,
43,
11,
13,
14,
24,
12,
25,
18,
19,
15,
26,
27,
17,
20,
16,
28,
17,
29,
30,
32,
33,
34,
35,
22,
23,
37,
39,
40,
41
},
order {
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
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 14,
bottom 13,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 12,
bottom 10,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 11,
bottom 18,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 13,
bottom 16,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 9,
top 23,
bottom 21,
below 37,
parity counterclockwise,
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
},
conformers {
{
x {
{ 84343, 10, -4 },
{ 84343, 10, -4 },
{ 69343, 10, -4 },
{ 25381, 10, -4 },
{ 43198, 10, -4 },
{ 60682, 10, -4 },
{ 43362, 10, -4 },
{ 60682, 10, -4 },
{ 43362, 10, -4 },
{ 52022, 10, -4 },
{ 60682, 10, -4 },
{ 69343, 10, -4 },
{ 43083, 10, -4 },
{ 52022, 10, -4 },
{ 34022, 10, -4 },
{ 34022, 10, -4 },
{ 43083, 10, -4 },
{ 79343, 10, -4 },
{ 74343, 10, -4 },
{ 60682, 10, -4 },
{ 52022, 10, -4 },
{ 52022, 10, -4 },
{ 60682, 10, -4 },
{ 52088, 10, -4 },
{ 66052, 10, -4 },
{ 47129, 10, -4 },
{ 39147, 10, -4 },
{ 28647, 10, -4 },
{ 27914, 10, -4 },
{ 31932, 10, -4 },
{ 66052, 10, -4 },
{ 85543, 10, -4 },
{ 79712, 10, -4 },
{ 77443, 10, -4 },
{ 68973, 10, -4 },
{ 2, 10, 0 },
{ 52022, 10, -4 },
{ 37865, 10, -4 },
{ 63783, 10, -4 },
{ 66052, 10, -4 },
{ 57582, 10, -4 },
{ 43362, 10, -4 },
{ 37993, 10, -4 }
},
y {
{ -15006, 10, -4 },
{ 2314, 10, -4 },
{ -16346, 10, -4 },
{ -1105, 10, -4 },
{ -31692, 10, -4 },
{ -31346, 10, -4 },
{ 8654, 10, -4 },
{ 8654, 10, -4 },
{ 28654, 10, -4 },
{ -6346, 10, -4 },
{ -1346, 10, -4 },
{ -6346, 10, -4 },
{ -999, 10, -4 },
{ -16346, 10, -4 },
{ -6138, 10, -4 },
{ -16554, 10, -4 },
{ -21693, 10, -4 },
{ -6346, 10, -4 },
{ 2314, 10, -4 },
{ -21346, 10, -4 },
{ 13654, 10, -4 },
{ 23654, 10, -4 },
{ 28654, 10, -4 },
{ 2154, 10, -4 },
{ 1754, 10, -4 },
{ 3698, 10, -4 },
{ 3791, 10, -4 },
{ -9228, 10, -4 },
{ -15493, 10, -4 },
{ -22391, 10, -4 },
{ 11754, 10, -4 },
{ -6346, 10, -4 },
{ -786, 10, -4 },
{ 7684, 10, -4 },
{ 5414, 10, -4 },
{ -4184, 10, -4 },
{ 29854, 10, -4 },
{ -34854, 10, -4 },
{ 23285, 10, -4 },
{ 31754, 10, -4 },
{ 34023, 10, -4 },
{ 34854, 10, -4 },
{ 25554, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
10,
11,
12,
15,
22
},
aid2 {
24,
8,
19,
4,
9
}
}
}
}
}
},
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 { 553, 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 4
},
{
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
0000088188034802541201A00017500005D600982103BCECFCCE00000000000000000000000000
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 "(2S)-N-[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3-
methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-amino-propanamide"
},
{
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 "(2S)-N-[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3-
methyl-1-oxo-4a,5,6,7-tetrahydro-4H-2-benzopyran-4-yl]-2-aminopropanamide"
},
{
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 "(2S)-N-[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-
tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide"
},
{
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 "(2S)-N-[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3-
methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide"
},
{
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 "(2S)-N-[(3S,4R,4aR,6S)-3-[bis(chloranyl)methyl]-3-methyl-6
,8-bis(oxidanyl)-1-oxidanylidene-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aza
nyl-propanamide"
},
{
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 "(2S)-N-[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-1-
keto-3-methyl-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-amino-propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C14H20Cl2N2O5/c1-5(17)11(21)18-10-7-3-6(19)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,18,21)/t5-,
6-,7+,10+,14-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JSRXKUDJDNEKAW-NTQPJNNGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 6, 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 "366.0749271"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C14H20Cl2N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "367.2"
},
{
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(=O)NC1C2CC(CC(=C2C(=O)OC1(C)C(Cl)Cl)O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@H](C(=O)N[C@@H]1[C@@H]2C[C@@H](CC(=C2C(=O)O[C@]1(C)C(
Cl)Cl)O)O)N"
},
{
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 { 122, 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 "366.0749271"
}
},
count {
heavy-atom 23,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}