PC-Compounds ::= {
{
id {
id cid 70685360
},
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
},
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,
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,
20,
20,
20,
21,
22,
22,
22,
23,
24,
24,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29
},
aid2 {
5,
6,
7,
13,
15,
17,
14,
36,
16,
37,
18,
15,
19,
21,
21,
23,
24,
25,
52,
19,
29,
25,
29,
54,
55,
15,
16,
30,
31,
17,
32,
18,
33,
34,
35,
23,
22,
26,
27,
28,
38,
24,
39,
40,
25,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
53
},
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 3,
top 15,
bottom 16,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 8,
bottom 14,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 14,
bottom 17,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 16,
bottom 18,
below 33,
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
},
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 },
{ 2866, 10, -3 },
{ 69939, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 2366, 10, -3 },
{ 3732, 10, -3 },
{ 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 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 28291, 10, -4 },
{ 3676, 10, -3 },
{ 3903, 10, -3 },
{ 2903, 10, -3 },
{ 2056, 10, -3 },
{ 18291, 10, -4 },
{ 5135, 10, -3 },
{ 31951, 10, -4 },
{ 115832, 10, -4 },
{ 109535, 10, -4 }
},
y {
{ 3745, 10, -3 },
{ 19806, 10, -4 },
{ 24849, 10, -4 },
{ 42428, 10, -4 },
{ 31586, 10, -4 },
{ 2935, 10, -3 },
{ 4555, 10, -3 },
{ 7227, 10, -4 },
{ -8868, 10, -4 },
{ -20821, 10, -4 },
{ 9179, 10, -4 },
{ -5821, 10, -4 },
{ 43314, 10, -4 },
{ 24832, 10, -4 },
{ 16732, 10, -4 },
{ 32912, 10, -4 },
{ 29806, 10, -4 },
{ 35669, 10, -4 },
{ 4179, 10, -4 },
{ -40821, 10, -4 },
{ -821, 10, -4 },
{ -35821, 10, -4 },
{ -5821, 10, -4 },
{ -25821, 10, -4 },
{ -10821, 10, -4 },
{ -45821, 10, -4 },
{ -49481, 10, -4 },
{ -3216, 10, -3 },
{ 4179, 10, -4 },
{ 30361, 10, -4 },
{ 15772, 10, -4 },
{ 33893, 10, -4 },
{ 26981, 10, -4 },
{ 40803, 10, -4 },
{ 39984, 10, -4 },
{ 30224, 10, -4 },
{ 47028, 10, -4 },
{ -821, 10, -4 },
{ -41647, 10, -4 },
{ -34744, 10, -4 },
{ -19995, 10, -4 },
{ -26897, 10, -4 },
{ -40451, 10, -4 },
{ -48921, 10, -4 },
{ -5119, 10, -3 },
{ -52581, 10, -4 },
{ -5485, 10, -3 },
{ -46381, 10, -4 },
{ -2906, 10, -3 },
{ -26791, 10, -4 },
{ -3526, 10, -3 },
{ -23921, 10, -4 },
{ 7279, 10, -4 },
{ 40782, 10, -4 },
{ 49481, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
11,
11,
12,
12,
14,
15,
16,
17,
19,
23
},
aid2 {
19,
21,
21,
23,
19,
29,
25,
29,
3,
8,
4,
18,
23,
25
}
}
}
}
}
},
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 { 655, 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 8
},
{
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
0000000000005801F800001E00104800000E1CE1970607F0BFCC1600A0010661643080802D1110
A00150A028541083580240C8401E44080F1002D30020F030020900000000000000000000000000
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-(3,3-dimethylbutylamino)purin-9-yl]-3,
4-dihydroxy-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-(3,3-dimethylbutylamino)-9-purinyl]-3,4-dihydroxy-2-oxola
nyl]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)-5-[6-(3,3-dimet
hylbutylamino)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-(3,3-dimethylbutylamino)purin-9-yl]-3,
4-dihydroxyoxolan-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-(3,3-dimethylbutylamino)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)-5-[6-(3,3-dimethylbutylamino)purin-9-yl]-3,4-dihydroxy-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/C16H26N6O6S/c1-16(2,3)4-5-18-13-10-14(20-7-19-13)
22(8-21-10)15-12(24)11(23)9(28-15)6-27-29(17,25)26/h7-9,11-12,15,23-24H,4-6H2,
1-3H3,(H2,17,25,26)(H,18,19,20)/t9-,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 "CJQFWIMRFWPNOZ-SDBHATRESA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -2, 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 "430.16345374"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H26N6O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "430.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)CCNC1=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 "CC(C)(C)CCNC1=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 "430.16345374"
}
},
count {
heavy-atom 29,
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
}
}
}