PC-Compounds ::= {
{
id {
id cid 70693754
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
22,
22,
22,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
5,
6,
7,
13,
15,
17,
14,
37,
16,
38,
18,
15,
19,
20,
20,
21,
22,
23,
43,
19,
28,
23,
28,
57,
58,
15,
16,
31,
32,
17,
33,
18,
34,
35,
36,
21,
39,
23,
24,
27,
40,
25,
41,
42,
26,
44,
45,
29,
46,
47,
48,
49,
50,
51,
30,
52,
53,
54,
55,
56
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 14,
above 3,
top 15,
bottom 16,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 8,
bottom 14,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 14,
bottom 17,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 16,
bottom 18,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 10,
top 24,
bottom 27,
below 40,
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
},
conformers {
{
x {
{ 102072, 10, -4 },
{ 76726, 10, -4 },
{ 51346, 10, -4 },
{ 64164, 10, -4 },
{ 93972, 10, -4 },
{ 107936, 10, -4 },
{ 96208, 10, -4 },
{ 64103, 10, -4 },
{ 64103, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 110172, 10, -4 },
{ 61346, 10, -4 },
{ 6721, 10, -3 },
{ 67238, 10, -4 },
{ 76743, 10, -4 },
{ 84843, 10, -4 },
{ 54641, 10, -4 },
{ 69939, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 58541, 10, -4 },
{ 61085, 10, -4 },
{ 61116, 10, -4 },
{ 82262, 10, -4 },
{ 88319, 10, -4 },
{ 80391, 10, -4 },
{ 48255, 10, -4 },
{ 68321, 10, -4 },
{ 76139, 10, -4 },
{ 3732, 10, -3 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 5135, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 30781, 10, -4 },
{ 34766, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 31951, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 262, 10, -2 },
{ 115832, 10, -4 },
{ 109535, 10, -4 }
},
y {
{ 4562, 10, -3 },
{ 27975, 10, -4 },
{ 33019, 10, -4 },
{ 50598, 10, -4 },
{ 39756, 10, -4 },
{ 3752, 10, -3 },
{ 5372, 10, -3 },
{ 15396, 10, -4 },
{ -698, 10, -4 },
{ -12651, 10, -4 },
{ 17349, 10, -4 },
{ 2349, 10, -4 },
{ 51484, 10, -4 },
{ 33002, 10, -4 },
{ 24902, 10, -4 },
{ 41082, 10, -4 },
{ 37975, 10, -4 },
{ 43839, 10, -4 },
{ 12349, 10, -4 },
{ 7349, 10, -4 },
{ 2349, 10, -4 },
{ -17651, 10, -4 },
{ -2651, 10, -4 },
{ -27651, 10, -4 },
{ -32651, 10, -4 },
{ -42651, 10, -4 },
{ -12651, 10, -4 },
{ 12349, 10, -4 },
{ -47651, 10, -4 },
{ -57651, 10, -4 },
{ 38531, 10, -4 },
{ 23942, 10, -4 },
{ 42062, 10, -4 },
{ 35151, 10, -4 },
{ 48973, 10, -4 },
{ 48154, 10, -4 },
{ 38394, 10, -4 },
{ 55198, 10, -4 },
{ 7349, 10, -4 },
{ -11451, 10, -4 },
{ -33477, 10, -4 },
{ -26574, 10, -4 },
{ -15751, 10, -4 },
{ -26825, 10, -4 },
{ -33728, 10, -4 },
{ -48477, 10, -4 },
{ -41574, 10, -4 },
{ -7282, 10, -4 },
{ -9551, 10, -4 },
{ -1802, 10, -3 },
{ 15449, 10, -4 },
{ -41825, 10, -4 },
{ -48728, 10, -4 },
{ -57651, 10, -4 },
{ -63851, 10, -4 },
{ -57651, 10, -4 },
{ 48952, 10, -4 },
{ 57651, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
wavy
},
aid1 {
8,
8,
9,
9,
11,
11,
12,
12,
14,
15,
16,
17,
19,
21,
22
},
aid2 {
19,
20,
20,
21,
19,
28,
23,
28,
3,
8,
4,
18,
21,
23,
27
}
}
}
}
}
},
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 { 651, 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 10
},
{
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 '00000371E07BB8004000000000000000000000000001624000002C00
0000000000005801F800001E0010480000083CE1970607F0BFCC1600A0010661643080802D1110
A00150A028541083580240C8401E44080F1002D30021F0B0020000000000000000000000000000
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-methylhexylamino)puri
n-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)-5-[6-(heptan-2-ylamino)-9-purinyl]-3,4-dihydroxy-2-oxolanyl]me
thyl 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)-5-[6-(heptan-2-
ylamino)purin-9-yl]-3,4-dihydroxyoxolan-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)-5-[6-(heptan-2-ylamino)purin-9-yl]-3,4-dihy
droxyoxolan-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)-5-[6-(heptan-2-ylamino)purin-9-yl]-3,4-bis(
oxidanyl)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-methylhexylamino)purin-9-yl]tetrahydrofu
ran-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/C17H28N6O6S/c1-3-4-5-6-10(2)22-15-12-16(20-8-19-1
5)23(9-21-12)17-14(25)13(24)11(29-17)7-28-30(18,26)27/h8-11,13-14,17,24-25H,3-
7H2,1-2H3,(H2,18,26,27)(H,19,20,22)/t10?,11-,13-,14-,17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JOYFUXLTFYDYIQ-QIFOKDCASA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 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 "444.17910381"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H28N6O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "444.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCC(C)NC1=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 "CCCCCC(C)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O
3)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 "444.17910381"
}
},
count {
heavy-atom 30,
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
}
}
}