PC-Compounds ::= {
{
id {
id cid 15991534
},
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
},
element {
s,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
1,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
15,
15,
15,
16,
16,
16
},
aid2 {
2,
9,
11,
14,
17,
33,
17,
8,
14,
25,
10,
14,
26,
9,
10,
18,
12,
19,
11,
20,
21,
22,
13,
23,
24,
15,
27,
28,
16,
29,
30,
17,
31,
32
},
order {
double,
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,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 2,
top 11,
bottom 9,
below -1,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 10,
bottom 9,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 12,
bottom 8,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 11,
bottom 8,
below 20,
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
},
conformers {
{
x {
{ 54765, 10, -4 },
{ 44765, 10, -4 },
{ 95452, 10, -4 },
{ 21926, 10, -4 },
{ 3839, 10, -3 },
{ 79574, 10, -4 },
{ 79574, 10, -4 },
{ 70063, 10, -4 },
{ 60601, 10, -4 },
{ 70063, 10, -4 },
{ 60601, 10, -4 },
{ 57495, 10, -4 },
{ 4771, 10, -3 },
{ 85452, 10, -4 },
{ 44603, 10, -4 },
{ 34818, 10, -4 },
{ 31711, 10, -4 },
{ 70052, 10, -4 },
{ 54476, 10, -4 },
{ 70052, 10, -4 },
{ 55227, 10, -4 },
{ 63111, 10, -4 },
{ 63633, 10, -4 },
{ 577, 10, -2 },
{ 8149, 10, -3 },
{ 8149, 10, -3 },
{ 41571, 10, -4 },
{ 47504, 10, -4 },
{ 50741, 10, -4 },
{ 44808, 10, -4 },
{ 2868, 10, -3 },
{ 34612, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -17328, 10, -4 },
{ -17328, 10, -4 },
{ -17328, 10, -4 },
{ 25422, 10, -4 },
{ 30802, 10, -4 },
{ -9238, 10, -4 },
{ -25418, 10, -4 },
{ -12328, 10, -4 },
{ -9281, 10, -4 },
{ -22328, 10, -4 },
{ -25375, 10, -4 },
{ 225, 10, -4 },
{ 2287, 10, -4 },
{ -17328, 10, -4 },
{ 11792, 10, -4 },
{ 13854, 10, -4 },
{ 23359, 10, -4 },
{ -3828, 10, -4 },
{ -8319, 10, -4 },
{ -30828, 10, -4 },
{ -28468, 10, -4 },
{ -31044, 10, -4 },
{ 1098, 10, -4 },
{ 6421, 10, -4 },
{ -3341, 10, -4 },
{ -31315, 10, -4 },
{ 1413, 10, -4 },
{ -391, 10, -3 },
{ 12665, 10, -4 },
{ 17988, 10, -4 },
{ 12981, 10, -4 },
{ 7658, 10, -4 },
{ 31315, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
1,
8,
9,
10
},
aid2 {
11,
18,
12,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 36, 10, 1 }
},
{
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 5
},
{
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 3
},
{
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 5
},
{
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 '00000371E07338004000000000000000000000000001624000000000
00000000160000000000001E04100800000828C5C004810802C0020A0800009018404000000000
100000810800008040122080001440000C160220000198C8A08000000000000000000000000000
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 "5-[(3aS,4S,5S,6aR)-2,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno
[3,4-d]imidazol-4-yl]pentanoic acid"
},
{
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 "5-[(3aS,4S,5S,6aR)-2,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno
[3,4-d]imidazol-4-yl]pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-[(3aS,4S,5S,6aR)-2,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]p
entanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-[(3aS,4S,5S,6aR)-2,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno
[3,4-d]imidazol-4-yl]pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-[(3aS,4S,5S,6aR)-2,5-bis(oxidanylidene)-1,3,3a,4,6,6a-he
xahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-[(3aS,4S,5S,6aR)-2,5-diketo-1,3,3a,4,6,6a-hexahydrothien
[3,4-d]imidazol-4-yl]valeric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-1
0(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-,17-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "KCSKCIQYNAOBNQ-OKPRWBIXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
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 "260.08307817"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C10H16N2O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "260.31"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1C2C(C(S1=O)CCCCC(=O)O)NC(=O)N2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1[C@H]2[C@@H]([C@@H]([S@]1=O)CCCCC(=O)O)NC(=O)N2"
},
{
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 { 115, 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 "260.08307817"
}
},
count {
heavy-atom 17,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}