PC-Compounds ::= {
{
id {
id cid 71463569
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
19,
20,
20,
20,
21,
21,
23,
23,
24,
24,
25,
25,
26,
26,
27
},
aid2 {
11,
13,
17,
40,
17,
18,
41,
18,
19,
22,
47,
22,
12,
13,
30,
14,
19,
38,
12,
15,
16,
17,
28,
14,
29,
18,
31,
32,
33,
34,
35,
36,
37,
20,
21,
22,
39,
23,
24,
25,
42,
26,
43,
27,
44,
27,
45,
46
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 9,
top 11,
bottom 17,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 9,
bottom 14,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 13,
bottom 18,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 19,
top 21,
bottom 22,
below 39,
parity clockwise,
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
},
conformers {
{
x {
{ 62731, 10, -4 },
{ 33818, 10, -4 },
{ 4783, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 46551, 10, -4 },
{ 45981, 10, -4 },
{ 59641, 10, -4 },
{ 49641, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 69152, 10, -4 },
{ 59641, 10, -4 },
{ 43763, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 43517, 10, -4 },
{ 49117, 10, -4 },
{ 40654, 10, -4 },
{ 54641, 10, -4 },
{ 71068, 10, -4 },
{ 75048, 10, -4 },
{ 67236, 10, -4 },
{ 65841, 10, -4 },
{ 59641, 10, -4 },
{ 53441, 10, -4 },
{ 40611, 10, -4 },
{ 3732, 10, -3 },
{ 30174, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 3732, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ 19571, 10, -4 },
{ 36126, 10, -4 },
{ 46307, 10, -4 },
{ 3693, 10, -4 },
{ -11307, 10, -4 },
{ -16307, 10, -4 },
{ -1307, 10, -4 },
{ -16307, 10, -4 },
{ 19571, 10, -4 },
{ -1307, 10, -4 },
{ 29081, 10, -4 },
{ 29081, 10, -4 },
{ 13693, 10, -4 },
{ 3693, 10, -4 },
{ 32172, 10, -4 },
{ 39081, 10, -4 },
{ 37172, 10, -4 },
{ -1307, 10, -4 },
{ -11307, 10, -4 },
{ -16307, 10, -4 },
{ -26307, 10, -4 },
{ -11307, 10, -4 },
{ -31307, 10, -4 },
{ -31307, 10, -4 },
{ -41307, 10, -4 },
{ -41307, 10, -4 },
{ -46307, 10, -4 },
{ 28112, 10, -4 },
{ 10878, 10, -4 },
{ 17655, 10, -4 },
{ -2507, 10, -4 },
{ 26275, 10, -4 },
{ 34088, 10, -4 },
{ 38068, 10, -4 },
{ 39081, 10, -4 },
{ 45281, 10, -4 },
{ 39081, 10, -4 },
{ 1793, 10, -4 },
{ -10107, 10, -4 },
{ 41142, 10, -4 },
{ 593, 10, -4 },
{ -28207, 10, -4 },
{ -28207, 10, -4 },
{ -44407, 10, -4 },
{ -44407, 10, -4 },
{ -52507, 10, -4 },
{ 1793, 10, -4 }
},
style {
annotation {
wedge-down,
wavy,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
14,
20,
21,
21,
23,
24,
25,
26
},
aid2 {
17,
9,
10,
22,
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
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 { 618, 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 9
},
{
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 5
},
{
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 '00000371E07B38004000000000000000000000000001600000003000
00000000000000010000001E04100800000D28C5D804B20882C00208880221D218000200006000
100888818800880A603EA8953194600026F601B8880798C8E08E80000000000000000000000000
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 "(4R)-2-[(R)-carboxy-[[(2R)-2-carboxy-2-phenyl-acetyl]amino
]methyl]-5,5-dimethyl-thiazolidine-4-carboxylic acid"
},
{
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 "(4R)-2-[(R)-carboxy-[[(2R)-2-carboxy-1-oxo-2-phenylethyl]a
mino]methyl]-5,5-dimethyl-4-thiazolidinecarboxylic acid"
},
{
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 "(4R)-2-[(R)-carboxy-[[(2R)-2-carboxy-
2-phenylacetyl]amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid"
},
{
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 "(4R)-2-[(R)-carboxy-[[(2R)-2-carboxy-2-phenylacetyl]amino]
methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid"
},
{
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 "(4R)-5,5-dimethyl-2-[(1R)-2-oxidanyl-2-oxidanylidene-1-[[(
2R)-3-oxidanyl-3-oxidanylidene-2-phenyl-propanoyl]amino]ethyl]-1,3-thiazolidin
e-4-carboxylic acid"
},
{
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 "(4R)-2-[(R)-carboxy-[[(2R)-2-carboxy-2-phenyl-acetyl]amino
]methyl]-5,5-dimethyl-thiazolidine-4-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H20N2O7S/c1-17(2)11(16(25)26)19-13(27-17)10(15
(23)24)18-12(20)9(14(21)22)8-6-4-3-5-7-8/h3-7,9-11,13,19H,1-2H3,(H,18,20)(H,21
,22)(H,23,24)(H,25,26)/t9-,10+,11-,13?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GODAQUILWGQLQK-YIVACMHISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -13, 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 "396.09912215"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H20N2O7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "396.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(C(NC(S1)C(C(=O)O)NC(=O)C(C2=CC=CC=C2)C(=O)O)C(=O)O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1([C@H](NC(S1)[C@@H](C(=O)O)NC(=O)[C@@H](C2=CC=CC=C2)C(=
O)O)C(=O)O)C"
},
{
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 { 178, 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 "396.09912215"
}
},
count {
heavy-atom 27,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}