PC-Compounds ::= {
{
id {
id cid 70689548
},
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
},
element {
s,
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,
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,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
20,
21,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
5,
6,
7,
13,
16,
17,
14,
33,
15,
34,
18,
16,
19,
20,
20,
21,
19,
23,
22,
24,
36,
22,
23,
42,
43,
15,
16,
27,
17,
28,
29,
18,
30,
31,
32,
21,
35,
22,
37,
25,
38,
39,
26,
40,
41,
44,
45,
46
},
order {
single,
double,
double,
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
}
},
stereo {
tetrahedral {
center 14,
above 3,
top 16,
bottom 15,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 14,
bottom 17,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 8,
bottom 14,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 15,
bottom 18,
below 30,
parity clockwise,
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
},
conformers {
{
x {
{ 93412, 10, -4 },
{ 68066, 10, -4 },
{ 42686, 10, -4 },
{ 55504, 10, -4 },
{ 85312, 10, -4 },
{ 99276, 10, -4 },
{ 87548, 10, -4 },
{ 55443, 10, -4 },
{ 55443, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 101512, 10, -4 },
{ 52686, 10, -4 },
{ 58578, 10, -4 },
{ 5855, 10, -3 },
{ 68083, 10, -4 },
{ 76183, 10, -4 },
{ 45981, 10, -4 },
{ 61279, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 49861, 10, -4 },
{ 52456, 10, -4 },
{ 62926, 10, -4 },
{ 73602, 10, -4 },
{ 79659, 10, -4 },
{ 71731, 10, -4 },
{ 39595, 10, -4 },
{ 5966, 10, -3 },
{ 67479, 10, -4 },
{ 4269, 10, -3 },
{ 23291, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 30781, 10, -4 },
{ 34766, 10, -4 },
{ 107172, 10, -4 },
{ 100875, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 3312, 10, -3 },
{ 15475, 10, -4 },
{ 20519, 10, -4 },
{ 38098, 10, -4 },
{ 27256, 10, -4 },
{ 2502, 10, -3 },
{ 4122, 10, -3 },
{ 2896, 10, -4 },
{ -13198, 10, -4 },
{ 4849, 10, -4 },
{ -25151, 10, -4 },
{ -10151, 10, -4 },
{ 38984, 10, -4 },
{ 20502, 10, -4 },
{ 28582, 10, -4 },
{ 12402, 10, -4 },
{ 25475, 10, -4 },
{ 31339, 10, -4 },
{ -151, 10, -4 },
{ -5151, 10, -4 },
{ -10151, 10, -4 },
{ -15151, 10, -4 },
{ -151, 10, -4 },
{ -30151, 10, -4 },
{ -40151, 10, -4 },
{ -45151, 10, -4 },
{ 14983, 10, -4 },
{ 29562, 10, -4 },
{ 801, 10, -3 },
{ 22651, 10, -4 },
{ 36473, 10, -4 },
{ 35654, 10, -4 },
{ 25894, 10, -4 },
{ 42698, 10, -4 },
{ -5151, 10, -4 },
{ -28251, 10, -4 },
{ 2949, 10, -4 },
{ -24325, 10, -4 },
{ -31228, 10, -4 },
{ -45977, 10, -4 },
{ -39074, 10, -4 },
{ 36452, 10, -4 },
{ 45151, 10, -4 },
{ -39782, 10, -4 },
{ -48251, 10, -4 },
{ -5052, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
10,
10,
12,
12,
14,
15,
16,
17,
19,
21
},
aid2 {
19,
20,
20,
21,
19,
23,
22,
23,
3,
4,
8,
18,
21,
22
}
}
}
}
}
},
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 { 576, 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 11
},
{
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 '00000371E073B8004000000000000000000000000001624000002C00
0000000000005801F800001E0010480000081CE1970607F0BFCC1600A0010661643080802D1110
A00150A028541083580240C8401E44080F1002D30020F030020000000000000000000000000000
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-(propylamino)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-(propylamino)-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-(propylamino)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-(propylamino)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-(propylamino)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-(propylamino)purin-9-yl]tetrahydrofuran-2-y
l]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/C13H20N6O6S/c1-2-3-15-11-8-12(17-5-16-11)19(6-18-
8)13-10(21)9(20)7(25-13)4-24-26(14,22)23/h5-7,9-10,13,20-21H,2-4H2,1H3,(H2,14,
22,23)(H,15,16,17)/t7-,9-,10-,13-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GXWGVKAJLXAXLH-QYVSTXNMSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -14, 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 "388.11650355"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H20N6O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "388.40"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)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 "CCCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)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 { 183, 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 "388.11650355"
}
},
count {
heavy-atom 26,
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
}
}
}