PC-Compounds ::= {
{
id {
id cid 71571538
},
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
},
element {
s,
s,
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
},
charge {
{
aid 1,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
20,
21,
22
},
aid2 {
9,
10,
25,
21,
39,
11,
12,
19,
20,
11,
12,
13,
18,
19,
20,
10,
11,
23,
12,
24,
14,
26,
27,
15,
28,
29,
16,
30,
31,
17,
32,
33,
18,
34,
35,
36,
37,
21,
22,
22,
38
},
order {
single,
single,
single,
single,
single,
double,
double,
double,
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,
single,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 10,
bottom 11,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 12,
bottom 9,
below 24,
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
},
conformers {
{
x {
{ 128196, 10, -4 },
{ 25664, 10, -4 },
{ 10693, 10, -3 },
{ 10693, 10, -3 },
{ 46355, 10, -4 },
{ 46355, 10, -4 },
{ 104143, 10, -4 },
{ 49143, 10, -4 },
{ 119531, 10, -4 },
{ 119531, 10, -4 },
{ 11002, 10, -3 },
{ 11002, 10, -3 },
{ 94143, 10, -4 },
{ 89143, 10, -4 },
{ 79143, 10, -4 },
{ 74143, 10, -4 },
{ 64143, 10, -4 },
{ 59143, 10, -4 },
{ 43265, 10, -4 },
{ 43265, 10, -4 },
{ 33754, 10, -4 },
{ 33754, 10, -4 },
{ 122987, 10, -4 },
{ 122987, 10, -4 },
{ 134396, 10, -4 },
{ 88316, 10, -4 },
{ 95219, 10, -4 },
{ 94969, 10, -4 },
{ 88066, 10, -4 },
{ 73316, 10, -4 },
{ 80219, 10, -4 },
{ 79969, 10, -4 },
{ 73066, 10, -4 },
{ 58316, 10, -4 },
{ 65219, 10, -4 },
{ 64969, 10, -4 },
{ 58066, 10, -4 },
{ 28738, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -1299, 10, -3 },
{ 23868, 10, -4 },
{ 461, 10, -3 },
{ -30591, 10, -4 },
{ 30591, 10, -4 },
{ -461, 10, -3 },
{ -1299, 10, -3 },
{ 1299, 10, -3 },
{ -799, 10, -3 },
{ -1799, 10, -3 },
{ -49, 10, -2 },
{ -21081, 10, -4 },
{ -1299, 10, -3 },
{ -433, 10, -3 },
{ -433, 10, -3 },
{ 433, 10, -3 },
{ 433, 10, -3 },
{ 1299, 10, -3 },
{ 21081, 10, -4 },
{ 49, 10, -2 },
{ 1799, 10, -3 },
{ 799, 10, -3 },
{ -225, 10, -4 },
{ -25756, 10, -4 },
{ -1299, 10, -3 },
{ -15111, 10, -4 },
{ -19096, 10, -4 },
{ -221, 10, -3 },
{ 1776, 10, -4 },
{ -6451, 10, -4 },
{ -10436, 10, -4 },
{ 6451, 10, -4 },
{ 10436, 10, -4 },
{ 221, 10, -3 },
{ -1776, 10, -4 },
{ 15111, 10, -4 },
{ 19096, 10, -4 },
{ 4346, 10, -4 },
{ 21346, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down
},
aid1 {
9,
10
},
aid2 {
23,
24
}
}
}
}
}
},
charge 1,
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 { 569, 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 5
},
{
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 2
},
{
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 '00000371E07338006000000000000000000012000001620000002C00
00000000000000000000001E04000000000800C5C00480000300000C8800215210008000000000
10000801080040000012008000040000000620A001811500000000000000000000000000000000
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 "(1R,5S)-3-[6-(2,5-dioxo-3-sulfanyl-pyrrol-1-yl)hexyl]-6-th
ionia-3-azabicyclo[3.1.0]hexane-2,4-dione"
},
{
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 "(1R,5S)-3-[6-(3-mercapto-2,5-dioxo-1-pyrrolyl)hexyl]-6-thi
onia-3-azabicyclo[3.1.0]hexane-2,4-dione"
},
{
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 "(1R,5S)-3-[6-(2,5-dioxo-3-sulfanylpyrrol-1-y
l)hexyl]-6-thionia-3-azabicyclo[3.1.0]hexane-2,4-dione"
},
{
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 "(1R,5S)-3-[6-(2,5-dioxo-3-sulfanylpyrrol-1-yl)hexyl]-6-thi
onia-3-azabicyclo[3.1.0]hexane-2,4-dione"
},
{
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 "(1R,5S)-3-[6-[2,5-bis(oxidanylidene)-3-sulfanyl-pyrrol-1-y
l]hexyl]-6-thionia-3-azabicyclo[3.1.0]hexane-2,4-dione"
},
{
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 "(1R,5S)-3-[6-(2,5-diketo-3-mercapto-3-pyrrolin-1-yl)hexyl]
-6-thionia-3-azabicyclo[3.1.0]hexane-2,4-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H16N2O4S2/c17-9-7-8(21)12(18)15(9)5-3-1-2-4-6-
16-13(19)10-11(22-10)14(16)20/h7,10-11,21H,1-6H2/p+1/t10-,11+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QDYYGTYFXYQFMT-PHIMTYICSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 9, 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 "341.06297437"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H17N2O4S2+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "341.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=C(C(=O)N(C1=O)CCCCCCN2C(=O)C3C(C2=O)[SH+]3)S"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=C(C(=O)N(C1=O)CCCCCCN2C(=O)[C@H]3[C@@H](C2=O)[SH+]3)S"
},
{
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 { 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 "341.06297437"
}
},
count {
heavy-atom 22,
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
}
}
}