PC-Compounds ::= {
{
id {
id cid 70683258
},
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,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73
},
element {
s,
o,
o,
o,
o,
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,
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,
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,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
25,
26,
28,
28,
28,
29,
29,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
39,
39
},
aid2 {
5,
7,
8,
18,
21,
22,
19,
46,
20,
47,
23,
29,
32,
31,
33,
34,
36,
35,
37,
38,
39,
21,
24,
25,
25,
26,
24,
30,
27,
28,
49,
27,
30,
56,
57,
20,
21,
40,
22,
41,
42,
23,
43,
44,
45,
26,
48,
27,
29,
50,
51,
31,
52,
53,
54,
55,
34,
58,
59,
35,
60,
61,
62,
63,
64,
65,
38,
66,
67,
39,
68,
69,
70,
71,
72,
73
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single
}
},
stereo {
tetrahedral {
center 19,
above 3,
top 21,
bottom 20,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 4,
top 19,
bottom 22,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 13,
bottom 19,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 20,
bottom 23,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 6,
top 28,
bottom 31,
below 52,
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,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73
},
conformers {
{
x {
{ 108669, 10, -4 },
{ 83322, 10, -4 },
{ 57942, 10, -4 },
{ 70761, 10, -4 },
{ 100568, 10, -4 },
{ 53698, 10, -4 },
{ 114532, 10, -4 },
{ 102805, 10, -4 },
{ 26045, 10, -4 },
{ 67834, 10, -4 },
{ 2309, 10, -3 },
{ 48917, 10, -4 },
{ 707, 10, -2 },
{ 707, 10, -2 },
{ 52577, 10, -4 },
{ 52577, 10, -4 },
{ 43917, 10, -4 },
{ 116769, 10, -4 },
{ 67942, 10, -4 },
{ 73834, 10, -4 },
{ 73806, 10, -4 },
{ 8334, 10, -3 },
{ 9144, 10, -3 },
{ 61237, 10, -4 },
{ 76536, 10, -4 },
{ 61237, 10, -4 },
{ 52577, 10, -4 },
{ 43917, 10, -4 },
{ 43917, 10, -4 },
{ 43917, 10, -4 },
{ 34136, 10, -4 },
{ 61789, 10, -4 },
{ 21045, 10, -4 },
{ 66789, 10, -4 },
{ 2, 10, 0 },
{ 64744, 10, -4 },
{ 29782, 10, -4 },
{ 58052, 10, -4 },
{ 38917, 10, -4 },
{ 65137, 10, -4 },
{ 67712, 10, -4 },
{ 67681, 10, -4 },
{ 88859, 10, -4 },
{ 94916, 10, -4 },
{ 86987, 10, -4 },
{ 54852, 10, -4 },
{ 74917, 10, -4 },
{ 82736, 10, -4 },
{ 57946, 10, -4 },
{ 41796, 10, -4 },
{ 37811, 10, -4 },
{ 48735, 10, -4 },
{ 38548, 10, -4 },
{ 35212, 10, -4 },
{ 36657, 10, -4 },
{ 122428, 10, -4 },
{ 116131, 10, -4 },
{ 67928, 10, -4 },
{ 57181, 10, -4 },
{ 17228, 10, -4 },
{ 26942, 10, -4 },
{ 72748, 10, -4 },
{ 60892, 10, -4 },
{ 14526, 10, -4 },
{ 26166, 10, -4 },
{ 67462, 10, -4 },
{ 59374, 10, -4 },
{ 23955, 10, -4 },
{ 33426, 10, -4 },
{ 58269, 10, -4 },
{ 54408, 10, -4 },
{ 34457, 10, -4 },
{ 40206, 10, -4 }
},
y {
{ 54406, 10, -4 },
{ 36761, 10, -4 },
{ 41805, 10, -4 },
{ 59384, 10, -4 },
{ 48542, 10, -4 },
{ -20944, 10, -4 },
{ 46306, 10, -4 },
{ 62506, 10, -4 },
{ -26822, 10, -4 },
{ -45427, 10, -4 },
{ -54938, 10, -4 },
{ -66437, 10, -4 },
{ 24182, 10, -4 },
{ 8088, 10, -4 },
{ 26135, 10, -4 },
{ -3865, 10, -4 },
{ 11135, 10, -4 },
{ 6027, 10, -3 },
{ 41788, 10, -4 },
{ 49868, 10, -4 },
{ 33688, 10, -4 },
{ 46761, 10, -4 },
{ 52625, 10, -4 },
{ 21135, 10, -4 },
{ 16135, 10, -4 },
{ 11135, 10, -4 },
{ 6135, 10, -4 },
{ -8865, 10, -4 },
{ -18865, 10, -4 },
{ 21135, 10, -4 },
{ -20944, 10, -4 },
{ -26822, 10, -4 },
{ -35482, 10, -4 },
{ -35482, 10, -4 },
{ -45427, 10, -4 },
{ -54938, 10, -4 },
{ -62369, 10, -4 },
{ -62369, 10, -4 },
{ -66437, 10, -4 },
{ 47317, 10, -4 },
{ 50848, 10, -4 },
{ 32728, 10, -4 },
{ 43937, 10, -4 },
{ 57759, 10, -4 },
{ 5694, 10, -3 },
{ 4718, 10, -3 },
{ 63984, 10, -4 },
{ 16135, 10, -4 },
{ -6965, 10, -4 },
{ -3039, 10, -4 },
{ -9942, 10, -4 },
{ -14963, 10, -4 },
{ 24235, 10, -4 },
{ -14838, 10, -4 },
{ -26608, 10, -4 },
{ 57738, 10, -4 },
{ 66437, 10, -4 },
{ -25959, 10, -4 },
{ -3097, 10, -3 },
{ -30596, 10, -4 },
{ -37398, 10, -4 },
{ -37191, 10, -4 },
{ -37398, 10, -4 },
{ -42517, 10, -4 },
{ -44779, 10, -4 },
{ -6051, 10, -3 },
{ -51838, 10, -4 },
{ -6449, 10, -3 },
{ -57354, 10, -4 },
{ -68566, 10, -4 },
{ -57354, 10, -4 },
{ -70744, 10, -4 },
{ -60372, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
wavy
},
aid1 {
13,
13,
14,
14,
15,
15,
17,
17,
19,
20,
21,
22,
24,
26,
29
},
aid2 {
24,
25,
25,
26,
24,
30,
27,
30,
3,
4,
13,
23,
26,
27,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 827, 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 16
},
{
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 '00000371F07BBC004000000000000000000000000001624000002C00
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-(1,4,7,10,13-pentaoxacyc
lopentadec-2-ylmethylamino)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-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmeth
ylamino)-9-purinyl]-2-oxolanyl]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-(1,4,7,10,13-pentaoxacyclopentadec-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-(1,4,7,10,13-pentaoxacyc
lopentadec-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-(1,4,7,10,13-pentaox
acyclopentadec-2-ylmethylamino)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-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmeth
ylamino)purin-9-yl]tetrahydrofuran-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/C21H34N6O11S/c22-39(30,31)37-11-15-17(28)18(29)21
(38-15)27-13-26-16-19(24-12-25-20(16)27)23-9-14-10-35-6-5-33-2-1-32-3-4-34-7-8
-36-14/h12-15,17-18,21,28-29H,1-11H2,(H2,22,30,31)(H,23,24,25)/t14?,15-,17-,18
-,21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PAKOUDNFCOLNAK-BWZSZYTASA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -32, 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 "578.20062710"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H34N6O11S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "578.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1COCCOCC(OCCOCCO1)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 "C1COCCOCC(OCCOCCO1)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 { 229, 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 "578.20062710"
}
},
count {
heavy-atom 39,
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
}
}
}