PC-Compounds ::= {
{
id {
id cid 10972537
},
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,
49,
50,
51,
52,
53,
54
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
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
},
charge {
{
aid 8,
value -1
},
{
aid 13,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
4,
5,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
27,
28,
28,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
5,
6,
7,
13,
19,
30,
18,
19,
28,
26,
26,
27,
14,
18,
35,
17,
41,
42,
27,
45,
46,
15,
19,
32,
16,
33,
34,
21,
22,
18,
20,
36,
26,
37,
38,
23,
39,
24,
40,
25,
43,
25,
44,
47,
29,
29,
31,
48,
49,
50,
51,
52,
53,
54
},
order {
single,
double,
double,
single,
single,
single,
double,
double,
single,
single,
double,
double,
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,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 11,
top 15,
bottom 19,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 12,
top 20,
bottom 18,
below 36,
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,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
conformers {
{
x {
{ 100021, 10, -4 },
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 100021, 10, -4 },
{ 110021, 10, -4 },
{ 105021, 10, -4 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 7404, 10, -3 },
{ 2269, 10, -3 },
{ 4001, 10, -3 },
{ 9136, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 827, 10, -2 },
{ 9136, 10, -3 },
{ 827, 10, -2 },
{ 48671, 10, -4 },
{ 9136, 10, -3 },
{ 1732, 10, -3 },
{ 11909, 10, -4 },
{ 7924, 10, -4 },
{ 1732, 10, -3 },
{ 3672, 10, -3 },
{ 16584, 10, -4 },
{ 20569, 10, -4 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 4001, 10, -3 },
{ 4538, 10, -3 },
{ 28059, 10, -4 },
{ 0, 10, 0 },
{ 8826, 10, -3 },
{ 9446, 10, -3 },
{ 1403, 10, -3 },
{ 77331, 10, -4 },
{ 45571, 10, -4 },
{ 5404, 10, -3 },
{ 51771, 10, -4 },
{ 9756, 10, -3 },
{ 9136, 10, -3 },
{ 8516, 10, -3 }
},
y {
{ 32685, 10, -4 },
{ 412, 10, -2 },
{ 512, 10, -2 },
{ 262, 10, -2 },
{ 42685, 10, -4 },
{ 32685, 10, -4 },
{ 24024, 10, -4 },
{ 862, 10, -2 },
{ 862, 10, -2 },
{ 27685, 10, -4 },
{ 512, 10, -2 },
{ 712, 10, -2 },
{ 27685, 10, -4 },
{ 412, 10, -2 },
{ 362, 10, -2 },
{ 262, 10, -2 },
{ 662, 10, -2 },
{ 562, 10, -2 },
{ 362, 10, -2 },
{ 712, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 62, 10, -2 },
{ 812, 10, -2 },
{ 32685, 10, -4 },
{ 47685, 10, -4 },
{ 42685, 10, -4 },
{ 362, 10, -2 },
{ 57685, 10, -4 },
{ 443, 10, -2 },
{ 42026, 10, -4 },
{ 35123, 10, -4 },
{ 543, 10, -2 },
{ 631, 10, -2 },
{ 72277, 10, -4 },
{ 65374, 10, -4 },
{ 243, 10, -2 },
{ 243, 10, -2 },
{ 774, 10, -2 },
{ 681, 10, -2 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ 22315, 10, -4 },
{ 22315, 10, -4 },
{ 0, 10, 0 },
{ 45785, 10, -4 },
{ 30831, 10, -4 },
{ 331, 10, -2 },
{ 41569, 10, -4 },
{ 57685, 10, -4 },
{ 63885, 10, -4 },
{ 57685, 10, -4 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
16,
16,
17,
21,
22,
23,
24
},
aid2 {
11,
21,
22,
12,
23,
24,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 657, 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 "2021.05.07"
},
value ival 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 7
},
{
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 "2021.05.07"
},
value binary '00000371E07B3C004000000000000000000000000000000000003040
00000000000000010000001E00104000000C2CC19806320882C00400880221D218308200002020
000888818800C80A603A809131952000269600988907BFC8A08E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3S)-3-amino-4-[[(1S)-1-benzyl-2-methoxy-2-oxo-ethyl]amino
]-4-oxo-butanoate;6-methyl-2,2-dioxo-oxathiazin-3-ium-4-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]
amino]-4-oxobutanoate;6-methyl-2,2-dioxo-4-oxathiazin-3-iumone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phen
ylpropan-2-yl]amino]-4-oxobutanoate;6-methyl-2,2-dioxooxathiazin-3-ium-4-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]
amino]-4-oxobutanoate;6-methyl-2,2-dioxooxathiazin-3-ium-4-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3S)-3-azanyl-4-[[(2S)-1-methoxy-1-oxidanylidene-3-phenyl-
propan-2-yl]amino]-4-oxidanylidene-butanoate;6-methyl-2,2-bis(oxidanylidene)-1
,2,3-oxathiazin-3-ium-4-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3S)-3-amino-4-[[(1S)-1-benzyl-2-keto-2-methoxy-ethyl]amin
o]-4-keto-butyrate;2,2-diketo-6-methyl-oxathiazin-3-ium-4-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H18N2O5.C4H5NO4S/c1-21-14(20)11(7-9-5-3-2-4-6-
9)16-13(19)10(15)8-12(17)18;1-3-2-4(6)5-10(7,8)9-3/h2-6,10-11H,7-8,15H2,1H3,(H
,16,19)(H,17,18);2H,1H3,(H,5,6)/t10-,11-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KVHQNWGLVVERFR-ACMTZBLWSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "457.11550049"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H23N3O9S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "457.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=O)[NH2+]S(=O)(=O)O1.COC(=O)C(CC1=CC=CC=C1)NC(=O)C(
CC(=O)[O-])N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=O)[NH2+]S(=O)(=O)O1.COC(=O)[C@H](CC1=CC=CC=C1)NC(=
O)[C@H](CC(=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 "2021.05.07"
},
value fval { 207, 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 "457.11550049"
}
},
count {
heavy-atom 31,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}