PC-Compounds ::= {
{
id {
id cid 54729567
},
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,
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,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
17,
17,
18,
18,
18,
20,
21,
21,
22,
22,
22
},
aid2 {
17,
11,
19,
14,
36,
16,
38,
19,
20,
10,
20,
30,
21,
42,
43,
10,
12,
13,
23,
11,
24,
17,
18,
14,
25,
26,
16,
19,
15,
27,
16,
28,
29,
31,
32,
33,
34,
35,
21,
22,
37,
39,
40,
41
},
order {
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 9,
above 10,
top 12,
bottom 13,
below 23,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 11,
bottom 9,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 10,
bottom 17,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 12,
bottom 15,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 8,
top 22,
bottom 20,
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 },
{ 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 },
{ 5207, 10, -3 },
{ 66052, 10, -4 },
{ 47129, 10, -4 },
{ 39147, 10, -4 },
{ 28647, 10, -4 },
{ 27914, 10, -4 },
{ 31932, 10, -4 },
{ 66052, 10, -4 },
{ 85169, 10, -4 },
{ 78266, 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 },
{ -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 },
{ -146, 10, -4 },
{ 1754, 10, -4 },
{ 3698, 10, -4 },
{ 3791, 10, -4 },
{ -9228, 10, -4 },
{ -15493, 10, -4 },
{ -22391, 10, -4 },
{ 11754, 10, -4 },
{ -4226, 10, -4 },
{ -24, 10, -3 },
{ -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 {
wavy,
wedge-up,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
9,
10,
11,
14,
21
},
aid2 {
12,
7,
17,
3,
8
}
}
}
}
}
},
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 { 523, 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 6
},
{
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 4
},
{
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 '00000371E07338000400000000000000000000000000000000002440
00000000000000800000001E02100800000D7FE18046020802C00600880201D018000000002020
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 "(2S)-2-amino-N-[(3S,4R,6S)-3-(chloromethyl)-6,8-dihydroxy-
3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide"
},
{
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 "(2S)-2-amino-N-[(3S,4R,6S)-3-(chloromethyl)-6,8-dihydroxy-
3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-2-benzopyran-4-yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-N-[(3S,4R,6S)-3-(chloromethyl)-6,8-dihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4
H-isochromen-4-yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-N-[(3S,4R,6S)-3-(chloromethyl)-6,8-dihydroxy-
3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-azanyl-N-[(3S,4R,6S)-3-(chloromethyl)-3-methyl-6,8-
bis(oxidanyl)-1-oxidanylidene-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanami
de"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-amino-N-[(3S,4R,6S)-3-(chloromethyl)-6,8-dihydroxy-
1-keto-3-methyl-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C14H21ClN2O5/c1-6(16)12(20)17-11-8-3-7(18)4-9(19)
10(8)13(21)22-14(11,2)5-15/h6-8,11,18-19H,3-5,16H2,1-2H3,(H,17,20)/t6-,7-,8?,1
1+,14+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "UEYYDDNVMYBWQT-WLDPXINZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -1, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "332.1138995"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C14H21ClN2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "332.78"
},
{
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)CCl)O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@H](C(=O)N[C@@H]1C2C[C@@H](CC(=C2C(=O)O[C@]1(C)CCl)O)O
)N"
},
{
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 { 122, 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 "332.1138995"
}
},
count {
heavy-atom 22,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}