PC-Compounds ::= {
{
id {
id cid 70691673
},
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
},
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,
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,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
28,
30,
31
},
aid2 {
5,
6,
7,
13,
14,
17,
15,
55,
16,
56,
23,
14,
27,
30,
18,
29,
53,
28,
30,
27,
31,
29,
31,
58,
59,
15,
32,
16,
33,
17,
34,
23,
35,
19,
20,
36,
21,
37,
38,
22,
39,
40,
24,
41,
42,
25,
43,
44,
45,
46,
26,
47,
48,
26,
49,
50,
51,
52,
28,
29,
54,
57
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 2,
top 8,
bottom 15,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 14,
bottom 16,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 15,
bottom 17,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 16,
bottom 23,
below 35,
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,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59
},
conformers {
{
x {
{ 108687, 10, -4 },
{ 83341, 10, -4 },
{ 57961, 10, -4 },
{ 70779, 10, -4 },
{ 100587, 10, -4 },
{ 114551, 10, -4 },
{ 102823, 10, -4 },
{ 70718, 10, -4 },
{ 52596, 10, -4 },
{ 70718, 10, -4 },
{ 52596, 10, -4 },
{ 43936, 10, -4 },
{ 116788, 10, -4 },
{ 73825, 10, -4 },
{ 67961, 10, -4 },
{ 73853, 10, -4 },
{ 83358, 10, -4 },
{ 43936, 10, -4 },
{ 36002, 10, -4 },
{ 45241, 10, -4 },
{ 26088, 10, -4 },
{ 39153, 10, -4 },
{ 91458, 10, -4 },
{ 2, 10, 0 },
{ 29239, 10, -4 },
{ 21305, 10, -4 },
{ 61256, 10, -4 },
{ 61256, 10, -4 },
{ 52596, 10, -4 },
{ 76554, 10, -4 },
{ 43936, 10, -4 },
{ 677, 10, -2 },
{ 65156, 10, -4 },
{ 78245, 10, -4 },
{ 88878, 10, -4 },
{ 44341, 10, -4 },
{ 40921, 10, -4 },
{ 33629, 10, -4 },
{ 49015, 10, -4 },
{ 50969, 10, -4 },
{ 26897, 10, -4 },
{ 2036, 10, -3 },
{ 38344, 10, -4 },
{ 44881, 10, -4 },
{ 94934, 10, -4 },
{ 87006, 10, -4 },
{ 16226, 10, -4 },
{ 14272, 10, -4 },
{ 2432, 10, -3 },
{ 31611, 10, -4 },
{ 15158, 10, -4 },
{ 18933, 10, -4 },
{ 57965, 10, -4 },
{ 82754, 10, -4 },
{ 5487, 10, -3 },
{ 74936, 10, -4 },
{ 38566, 10, -4 },
{ 122447, 10, -4 },
{ 11615, 10, -3 }
},
y {
{ 35196, 10, -4 },
{ 17552, 10, -4 },
{ 22596, 10, -4 },
{ 40174, 10, -4 },
{ 29333, 10, -4 },
{ 27096, 10, -4 },
{ 43297, 10, -4 },
{ 4973, 10, -4 },
{ -23074, 10, -4 },
{ -11122, 10, -4 },
{ 6926, 10, -4 },
{ -8074, 10, -4 },
{ 4106, 10, -3 },
{ 14478, 10, -4 },
{ 22579, 10, -4 },
{ 30659, 10, -4 },
{ 27552, 10, -4 },
{ -28074, 10, -4 },
{ -21987, 10, -4 },
{ -37989, 10, -4 },
{ -23292, 10, -4 },
{ -45922, 10, -4 },
{ 33416, 10, -4 },
{ -31225, 10, -4 },
{ -47227, 10, -4 },
{ -4114, 10, -3 },
{ 1926, 10, -4 },
{ -8074, 10, -4 },
{ -13074, 10, -4 },
{ -3074, 10, -4 },
{ 1926, 10, -4 },
{ 13519, 10, -4 },
{ 28108, 10, -4 },
{ 35035, 10, -4 },
{ 24728, 10, -4 },
{ -21888, 10, -4 },
{ -18212, 10, -4 },
{ -16259, 10, -4 },
{ -42908, 10, -4 },
{ -35616, 10, -4 },
{ -17145, 10, -4 },
{ -20919, 10, -4 },
{ -52069, 10, -4 },
{ -48295, 10, -4 },
{ 3855, 10, -3 },
{ 3773, 10, -3 },
{ -26307, 10, -4 },
{ -33598, 10, -4 },
{ -51002, 10, -4 },
{ -52956, 10, -4 },
{ -40331, 10, -4 },
{ -46868, 10, -4 },
{ -26174, 10, -4 },
{ -3074, 10, -4 },
{ 27971, 10, -4 },
{ 44775, 10, -4 },
{ 5026, 10, -4 },
{ 38529, 10, -4 },
{ 47227, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic
},
aid1 {
8,
8,
10,
10,
11,
11,
12,
12,
14,
15,
16,
17,
27,
28
},
aid2 {
27,
30,
28,
30,
27,
31,
29,
31,
8,
3,
4,
23,
28,
29
}
}
}
}
}
},
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 { 688, 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 6
},
{
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
0000000018005801F800001E0010480000083CE1970605F0BFCC1600A0010661643080802D1110
A00150A028541083580240C8401E44080F1002D30021F0B0820000000000000000000000000000
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)-5-[6-(cyclooctylamino)purin-9-yl]-3,4-dihyd
roxy-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-(cyclooctylamino)-9-purinyl]-3,4-dihydroxy-2-oxolanyl]met
hyl 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-(cycloocty
lamino)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-(cyclooctylamino)purin-9-yl]-3,4-dihyd
roxyoxolan-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-(cyclooctylamino)purin-9-yl]-3,4-bis(o
xidanyl)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)-5-[6-(cyclooctylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofura
n-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/C18H28N6O6S/c19-31(27,28)29-8-12-14(25)15(26)18(3
0-12)24-10-22-13-16(20-9-21-17(13)24)23-11-6-4-2-1-3-5-7-11/h9-12,14-15,18,25-
26H,1-8H2,(H2,19,27,28)(H,20,21,23)/t12-,14-,15-,18-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AXXMQIAXSXJERT-SCFUHWHPSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 6, 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 "456.17910381"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H28N6O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "456.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCCC(CCC1)NC2=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 "C1CCCC(CCC1)NC2=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 { 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 "456.17910381"
}
},
count {
heavy-atom 31,
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
}
}
}