PC-Compounds ::= {
{
id {
id cid 44093
},
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
},
element {
s,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
11,
13,
13,
14,
14,
14
},
aid2 {
13,
29,
10,
12,
28,
12,
6,
9,
10,
7,
12,
15,
8,
16,
17,
9,
18,
19,
20,
21,
11,
13,
14,
22,
23,
24,
25,
26,
27
},
order {
single,
single,
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
}
},
stereo {
tetrahedral {
center 6,
above 5,
top 7,
bottom 12,
below 15,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 13,
bottom 14,
below 22,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 62353, 10, -4 },
{ 57, 10, -1 },
{ 3732, 10, -3 },
{ 45411, 10, -4 },
{ 4232, 10, -3 },
{ 3232, 10, -3 },
{ 2923, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 54921, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 46381, 10, -4 },
{ 48385, 10, -4 },
{ 41672, 10, -4 },
{ 32969, 10, -4 },
{ 26256, 10, -4 },
{ 23566, 10, -4 },
{ 2613, 10, -3 },
{ 2866, 10, -3 },
{ 30781, 10, -4 },
{ 34766, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 68249, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -19594, 10, -4 },
{ -4594, 10, -4 },
{ 19885, 10, -4 },
{ 3412, 10, -4 },
{ 10406, 10, -4 },
{ 16284, 10, -4 },
{ 25794, 10, -4 },
{ 25794, 10, -4 },
{ 16284, 10, -4 },
{ 406, 10, -4 },
{ -4594, 10, -4 },
{ 13194, 10, -4 },
{ -14594, 10, -4 },
{ 406, 10, -4 },
{ 1016, 10, -3 },
{ 27083, 10, -4 },
{ 3196, 10, -3 },
{ 3196, 10, -3 },
{ 27083, 10, -4 },
{ 18805, 10, -4 },
{ 10914, 10, -4 },
{ 1606, 10, -4 },
{ -2042, 10, -3 },
{ -13518, 10, -4 },
{ 5775, 10, -4 },
{ 3506, 10, -4 },
{ -4964, 10, -4 },
{ 17969, 10, -4 },
{ -25794, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up
},
aid1 {
6,
11
},
aid2 {
12,
14
}
}
}
}
}
},
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 { 244, 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 4
},
{
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 2
},
{
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 '00000371C07230004000000000000000000000000001600000000000
00000000000000000000001E04000800000D28C5C0048208030002040800019018000000000000
000000018800000200120080200440000406009000009811020000000000000000000000000000
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)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]pyrrolidine-2-c
arboxylic acid"
},
{
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)-1-[(2S)-3-mercapto-2-methyl-1-oxopropyl]-2-pyrrolidin
ecarboxylic acid"
},
{
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)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]py
rrolidine-2-carboxylic acid"
},
{
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)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-ca
rboxylic acid"
},
{
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)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]pyrrolidine-2-c
arboxylic acid"
},
{
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)-1-[(2S)-3-mercapto-2-methyl-propanoyl]proline"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6
-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FAKRSMQSSFJEIM-RQJHMYQMSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 3, 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 "217.07726451"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C9H15NO3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "217.29"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(CS)C(=O)N1CCCC1C(=O)O"
},
{
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](CS)C(=O)N1CCC[C@H]1C(=O)O"
},
{
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 { 586, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "217.07726451"
}
},
count {
heavy-atom 14,
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 1,
tautomers 1
}
}
}