PC-Compounds ::= {
{
id {
id cid 6223
},
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
},
element {
s,
s,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21
},
aid2 {
2,
9,
12,
16,
34,
14,
15,
17,
35,
9,
10,
14,
12,
15,
20,
11,
15,
13,
16,
22,
13,
23,
24,
14,
17,
18,
19,
25,
26,
27,
21,
28,
21,
29,
30,
31,
32,
33
},
order {
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 11,
bottom 7,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 13,
bottom 16,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 8,
bottom 14,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 19,
bottom 10,
below 25,
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
},
conformers {
{
x {
{ 651, 10, -2 },
{ 651, 10, -2 },
{ 26159, 10, -4 },
{ 39119, 10, -4 },
{ 49851, 10, -4 },
{ 651, 10, -2 },
{ 47779, 10, -4 },
{ 5244, 10, -3 },
{ 5644, 10, -3 },
{ 40409, 10, -4 },
{ 54348, 10, -4 },
{ 5644, 10, -3 },
{ 4446, 10, -3 },
{ 47779, 10, -4 },
{ 5244, 10, -3 },
{ 30128, 10, -4 },
{ 5644, 10, -3 },
{ 38511, 10, -4 },
{ 23985, 10, -4 },
{ 45369, 10, -4 },
{ 28204, 10, -4 },
{ 37831, 10, -4 },
{ 54339, 10, -4 },
{ 60512, 10, -4 },
{ 33836, 10, -4 },
{ 54319, 10, -4 },
{ 50334, 10, -4 },
{ 41103, 10, -4 },
{ 17821, 10, -4 },
{ 49753, 10, -4 },
{ 40984, 10, -4 },
{ 40984, 10, -4 },
{ 24584, 10, -4 },
{ 2, 10, 0 },
{ 651, 10, -2 }
},
y {
{ -5988, 10, -4 },
{ 4012, 10, -4 },
{ -2248, 10, -4 },
{ 9012, 10, -4 },
{ -14647, 10, -4 },
{ 24012, 10, -4 },
{ -5988, 10, -4 },
{ 3012, 10, -4 },
{ -10988, 10, -4 },
{ -12659, 10, -4 },
{ -20706, 10, -4 },
{ 9012, 10, -4 },
{ -21737, 10, -4 },
{ 4012, 10, -4 },
{ -4988, 10, -4 },
{ -11427, 10, -4 },
{ 19012, 10, -4 },
{ -30212, 10, -4 },
{ -19762, 10, -4 },
{ 10083, 10, -4 },
{ -29218, 10, -4 },
{ -4559, 10, -4 },
{ -26906, 10, -4 },
{ -21367, 10, -4 },
{ -6457, 10, -4 },
{ 24838, 10, -4 },
{ 17935, 10, -4 },
{ -35844, 10, -4 },
{ -19096, 10, -4 },
{ 14467, 10, -4 },
{ 14467, 10, -4 },
{ 5699, 10, -4 },
{ -34251, 10, -4 },
{ -1534, 10, -4 },
{ 30212, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down
},
aid1 {
9,
10,
12,
16
},
aid2 {
11,
22,
17,
3
}
}
}
}
}
},
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 { 621, 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 6
},
{
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 1
},
{
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 '00000371C07338006000000000000000000000000001600000002C58
B1000000000058000000001E04000800000C3CE1C0060200030002008802215210008000002000
000808018800080A541600812014500006E60098900398D9039000000000000000000000000000
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 "(1R,7S,8S,11R)-7-hydroxy-11-(hydroxymethyl)-15-methyl-12,1
3-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-diene-10,14-dione"
},
{
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 "(1R,7S,8S,11R)-7-hydroxy-11-(hydroxymethyl)-15-methyl-12,1
3-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-diene-10,14-dione"
},
{
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 "(1R,7S,8S,11R)-7-hydroxy-11-(h
ydroxymethyl)-15-methyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-diene-10,14-dione"
},
{
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 "(1R,7S,8S,11R)-7-hydroxy-11-(hydroxymethyl)-15-methyl-12,1
3-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-diene-10,14-dione"
},
{
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 "(1R,7S,8S,11R)-11-(hydroxymethyl)-15-methyl-7-oxidanyl-12,
13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-diene-10,14-dione"
},
{
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 "(1R,7S,8S,11R)-7-hydroxy-15-methyl-11-methylol-12,13-dithi
a-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-diene-10,14-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15
(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FIVPIPIDMRVLAY-RBJBARPLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -7, 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 "326.03949928"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C13H14N2O4S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "326.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C(=O)C23CC4=CC=CC(C4N2C(=O)C1(SS3)CO)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C(=O)[C@]23CC4=CC=C[C@@H]([C@H]4N2C(=O)[C@]1(SS3)CO)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 { 132, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "326.03949928"
}
},
count {
heavy-atom 21,
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
}
}
}