PC-Compounds ::= {
{
id {
id cid 70683256
},
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,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
c,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
24,
25,
25,
25,
26,
26,
27,
27,
29
},
aid2 {
5,
7,
8,
14,
16,
18,
15,
39,
17,
40,
19,
21,
27,
16,
20,
23,
26,
28,
48,
23,
24,
20,
29,
28,
29,
50,
51,
16,
17,
30,
31,
18,
32,
19,
33,
34,
35,
24,
22,
26,
36,
25,
37,
38,
41,
28,
27,
42,
43,
44,
45,
46,
47,
49
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 3,
top 16,
bottom 17,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 9,
bottom 15,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 15,
bottom 18,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 17,
bottom 19,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 6,
top 22,
bottom 26,
below 36,
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,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51
},
conformers {
{
x {
{ 92842, 10, -4 },
{ 67495, 10, -4 },
{ 42116, 10, -4 },
{ 54934, 10, -4 },
{ 84741, 10, -4 },
{ 3618, 10, -3 },
{ 98706, 10, -4 },
{ 86978, 10, -4 },
{ 54873, 10, -4 },
{ 3675, 10, -3 },
{ 54873, 10, -4 },
{ 3675, 10, -3 },
{ 2809, 10, -3 },
{ 100942, 10, -4 },
{ 52116, 10, -4 },
{ 5798, 10, -3 },
{ 58008, 10, -4 },
{ 67513, 10, -4 },
{ 75613, 10, -4 },
{ 45411, 10, -4 },
{ 2809, 10, -3 },
{ 2, 10, 0 },
{ 60709, 10, -4 },
{ 45411, 10, -4 },
{ 2309, 10, -3 },
{ 2809, 10, -3 },
{ 3309, 10, -3 },
{ 3675, 10, -3 },
{ 2809, 10, -3 },
{ 49291, 10, -4 },
{ 51854, 10, -4 },
{ 51886, 10, -4 },
{ 73032, 10, -4 },
{ 79089, 10, -4 },
{ 71161, 10, -4 },
{ 33614, 10, -4 },
{ 169, 10, -2 },
{ 14336, 10, -4 },
{ 39025, 10, -4 },
{ 5909, 10, -3 },
{ 66909, 10, -4 },
{ 17026, 10, -4 },
{ 23738, 10, -4 },
{ 2597, 10, -3 },
{ 21984, 10, -4 },
{ 32442, 10, -4 },
{ 39155, 10, -4 },
{ 4212, 10, -3 },
{ 22721, 10, -4 },
{ 106602, 10, -4 },
{ 100305, 10, -4 }
},
y {
{ 38314, 10, -4 },
{ 2067, 10, -3 },
{ 25713, 10, -4 },
{ 43292, 10, -4 },
{ 3245, 10, -3 },
{ -40834, 10, -4 },
{ 30214, 10, -4 },
{ 46414, 10, -4 },
{ 8091, 10, -4 },
{ -19957, 10, -4 },
{ -8004, 10, -4 },
{ 10043, 10, -4 },
{ -4957, 10, -4 },
{ 44178, 10, -4 },
{ 25696, 10, -4 },
{ 17596, 10, -4 },
{ 33776, 10, -4 },
{ 3067, 10, -3 },
{ 36533, 10, -4 },
{ 5043, 10, -4 },
{ -34957, 10, -4 },
{ -40834, 10, -4 },
{ 43, 10, -4 },
{ -4957, 10, -4 },
{ -50345, 10, -4 },
{ -24957, 10, -4 },
{ -50345, 10, -4 },
{ -9957, 10, -4 },
{ 5043, 10, -4 },
{ 20177, 10, -4 },
{ 16637, 10, -4 },
{ 34757, 10, -4 },
{ 27845, 10, -4 },
{ 41667, 10, -4 },
{ 40848, 10, -4 },
{ -32142, 10, -4 },
{ -35465, 10, -4 },
{ -43356, 10, -4 },
{ 31088, 10, -4 },
{ 47892, 10, -4 },
{ 43, 10, -4 },
{ -51634, 10, -4 },
{ -56511, 10, -4 },
{ -19131, 10, -4 },
{ -26033, 10, -4 },
{ -56511, 10, -4 },
{ -51634, 10, -4 },
{ -23057, 10, -4 },
{ 8143, 10, -4 },
{ 41646, 10, -4 },
{ 50345, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
wavy,
aromatic
},
aid1 {
9,
9,
11,
11,
12,
12,
13,
13,
15,
16,
17,
18,
20,
21,
24
},
aid2 {
20,
23,
23,
24,
20,
29,
28,
29,
3,
9,
4,
19,
24,
26,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 666, 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 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 '00000371E073B8004000000000000000000000000001624480002C00
0000000000005801F800001E0010480000081CE1970605F0BFCC1600A0010661643080802D1110
A00150A028541083580240C8401F44080F1002D30020F030020000000000000000000000000000
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 "[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(tetrahydrofuran-2-ylmet
hylamino)purin-9-yl]tetrahydrofuran-2-yl]methyl sulfamate"
},
{
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 "sulfamic acid
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-oxolanylmethylamino)-9-purinyl]-2-oxolan
yl]methyl ester"
},
{
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 "[(2R,3S,4R,5R)-3,4-dihydroxy-5
-[6-(oxolan-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate"
},
{
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 "[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(oxolan-2-ylmethylamino)
purin-9-yl]oxolan-2-yl]methyl sulfamate"
},
{
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 "[(2R,3S,4R,5R)-3,4-bis(oxidanyl)-5-[6-(oxolan-2-ylmethylam
ino)purin-9-yl]oxolan-2-yl]methyl sulfamate"
},
{
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 "sulfamic acid
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(tetrahydrofurfurylamino)purin-9-yl]tetrahy
drofuran-2-yl]methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C15H22N6O7S/c16-29(24,25)27-5-9-11(22)12(23)15(28
-9)21-7-20-10-13(18-6-19-14(10)21)17-4-8-2-1-3-26-8/h6-9,11-12,15,22-23H,1-5H2
,(H2,16,24,25)(H,17,18,19)/t8?,9-,11-,12-,15-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BCVUNUMFMTTZPQ-YXYADJKSSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -19, 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 "430.12706824"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H22N6O7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "430.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(OC1)CNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)COS(=O)(=O)N)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(OC1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](
O4)COS(=O)(=O)N)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 "2021.05.07"
},
value fval { 192, 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 "430.12706824"
}
},
count {
heavy-atom 29,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}