PC-Compounds ::= {
{
id {
id cid 25202532
},
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
},
element {
mo,
s,
s,
p,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value 2
},
{
aid 2,
value -1
},
{
aid 3,
value -1
},
{
aid 10,
value -1
},
{
aid 11,
value -1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
4,
4,
4,
4,
5,
5,
6,
9,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
21,
21,
21,
23,
23,
25,
25
},
aid2 {
2,
3,
7,
8,
20,
22,
6,
10,
11,
12,
19,
21,
25,
26,
18,
23,
31,
19,
24,
32,
24,
27,
35,
26,
27,
27,
36,
37,
19,
20,
28,
29,
22,
22,
25,
30,
24,
26,
33,
34
},
order {
complex,
complex,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 13,
top 19,
bottom 20,
below 28,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 5,
top 14,
bottom 18,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 5,
top 22,
bottom 25,
below 30,
parity any,
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
},
conformers {
{
x {
{ 90674, 10, -4 },
{ 80383, 10, -4 },
{ 94966, 10, -4 },
{ 104586, 10, -4 },
{ 78282, 10, -4 },
{ 95945, 10, -4 },
{ 99777, 10, -4 },
{ 89552, 10, -4 },
{ 43198, 10, -4 },
{ 113227, 10, -4 },
{ 99553, 10, -4 },
{ 10962, 10, -3 },
{ 60682, 10, -4 },
{ 60682, 10, -4 },
{ 43083, 10, -4 },
{ 34022, 10, -4 },
{ 25381, 10, -4 },
{ 69343, 10, -4 },
{ 69343, 10, -4 },
{ 78282, 10, -4 },
{ 87343, 10, -4 },
{ 87343, 10, -4 },
{ 52022, 10, -4 },
{ 52022, 10, -4 },
{ 95984, 10, -4 },
{ 43083, 10, -4 },
{ 34022, 10, -4 },
{ 69295, 10, -4 },
{ 69295, 10, -4 },
{ 87307, 10, -4 },
{ 60682, 10, -4 },
{ 60682, 10, -4 },
{ 102085, 10, -4 },
{ 98127, 10, -4 },
{ 43154, 10, -4 },
{ 2, 10, 0 },
{ 25405, 10, -4 }
},
y {
{ 22809, 10, -4 },
{ 21656, 10, -4 },
{ 13386, 10, -4 },
{ -24105, 10, -4 },
{ -9177, 10, -4 },
{ -19071, 10, -4 },
{ 26946, 10, -4 },
{ 32746, 10, -4 },
{ 21516, 10, -4 },
{ -29138, 10, -4 },
{ -32746, 10, -4 },
{ -15464, 10, -4 },
{ 1117, 10, -3 },
{ -883, 10, -3 },
{ -9177, 10, -4 },
{ 6378, 10, -4 },
{ -9071, 10, -4 },
{ 617, 10, -3 },
{ -383, 10, -3 },
{ 11517, 10, -4 },
{ -4038, 10, -4 },
{ 6378, 10, -4 },
{ 617, 10, -3 },
{ -383, 10, -3 },
{ -9071, 10, -4 },
{ 11517, 10, -4 },
{ -4038, 10, -4 },
{ 1237, 10, -3 },
{ -1003, 10, -3 },
{ -10238, 10, -4 },
{ 1737, 10, -3 },
{ -1503, 10, -3 },
{ -10172, 10, -4 },
{ -3254, 10, -4 },
{ -15376, 10, -4 },
{ -5992, 10, -4 },
{ -15271, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wavy,
aromatic,
aromatic
},
aid1 {
15,
15,
16,
16,
18,
19,
21,
23,
23
},
aid2 {
24,
27,
26,
27,
20,
5,
25,
24,
26
}
}
}
}
}
},
charge -2,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 805, 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 12
},
{
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 4
},
{
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 2
},
{
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 '00000371C073BC026000000000400000000000000001000000002040
80000000000048800000001E0410002000083CE1C006010002C00510A840055074808000012000
000108808800498344000020201F10000850029A20420000000000000000000000000000000000
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 "(2-amino-4-oxo-6,7-disulfido-1,5,5a,8,9a,10-hexahydropyran
o[3,2-g]pteridin-8-yl)methyl phosphate;dioxomolybdenum(2+)"
},
{
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 "(2-amino-4-oxo-6,7-disulfido-1,5,5a,8,9a,10-hexahydropyran
o[3,2-g]pteridin-8-yl)methyl phosphate;dioxomolybdenum(2+)"
},
{
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 "(2-amino-4-oxo-6,7-disulfido-1,5,5a,8,9a,10-
hexahydropyrano[3,2-g]pteridin-8-yl)methyl phosphate;dioxomolybdenum(2+)"
},
{
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 "(2-amino-4-oxo-6,7-disulfido-1,5,5a,8,9a,10-hexahydropyran
o[3,2-g]pteridin-8-yl)methyl phosphate;dioxomolybdenum(2+)"
},
{
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 "[2-azanyl-4-oxidanylidene-6,7-bis(sulfanidyl)-1,5,5a,8,9a,
10-hexahydropyrano[3,2-g]pteridin-8-yl]methyl
phosphate;bis(oxidanylidene)molybdenum(2+)"
},
{
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 "(2-amino-4-keto-6,7-disulfido-1,5,5a,8,9a,10-hexahydropyra
no[3,2-g]pteridin-8-yl)methyl phosphate;diketomolybdenum(2+)"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C10H14N5O6PS2.Mo.2O/c11-10-14-7-4(8(16)15-10)12-3
-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19
)(H4,11,13,14,15,16);;;/q;+2;;/p-4"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HDAJUGGARUFROU-UHFFFAOYSA-J"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "520.876245"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H10MoN5O8PS2-2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "519.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C(C1C(=C(C2C(O1)NC3=C(N2)C(=O)N=C(N3)N)[S-])[S-])OP(=O)([O
-])[O-].O=[Mo+2]=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C(C1C(=C(C2C(O1)NC3=C(N2)C(=O)N=C(N3)N)[S-])[S-])OP(=O)([O
-])[O-].O=[Mo+2]=O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 209, 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 "520.876245"
}
},
count {
heavy-atom 27,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}