PC-Compounds ::= {
{
id {
id cid 70693756
},
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
},
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,
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,
14,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
5,
6,
7,
13,
15,
17,
14,
38,
16,
39,
18,
15,
19,
20,
22,
23,
24,
20,
21,
19,
27,
22,
27,
60,
61,
15,
16,
32,
33,
17,
34,
18,
35,
36,
37,
21,
40,
22,
25,
41,
42,
26,
43,
44,
28,
45,
46,
29,
47,
48,
49,
30,
50,
51,
31,
52,
53,
54,
55,
56,
57,
58,
59
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
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
}
},
stereo {
tetrahedral {
center 14,
above 3,
top 15,
bottom 16,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 8,
bottom 14,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 14,
bottom 17,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 16,
bottom 18,
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,
60,
61
},
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 },
{ 3732, 10, -3 },
{ 55443, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 101512, 10, -4 },
{ 52686, 10, -4 },
{ 5855, 10, -3 },
{ 58578, 10, -4 },
{ 68083, 10, -4 },
{ 76183, 10, -4 },
{ 45981, 10, -4 },
{ 61279, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 49861, 10, -4 },
{ 62926, 10, -4 },
{ 52456, 10, -4 },
{ 73602, 10, -4 },
{ 79659, 10, -4 },
{ 71731, 10, -4 },
{ 39595, 10, -4 },
{ 5966, 10, -3 },
{ 67479, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 30781, 10, -4 },
{ 34766, 10, -4 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 23291, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 262, 10, -2 },
{ 48441, 10, -4 },
{ 54641, 10, -4 },
{ 60841, 10, -4 },
{ 107172, 10, -4 },
{ 100875, 10, -4 }
},
y {
{ 3812, 10, -3 },
{ 20475, 10, -4 },
{ 25519, 10, -4 },
{ 43098, 10, -4 },
{ 32256, 10, -4 },
{ 3002, 10, -3 },
{ 4622, 10, -3 },
{ 7896, 10, -4 },
{ -20151, 10, -4 },
{ -8198, 10, -4 },
{ 9849, 10, -4 },
{ -5151, 10, -4 },
{ 43984, 10, -4 },
{ 25502, 10, -4 },
{ 17402, 10, -4 },
{ 33582, 10, -4 },
{ 30475, 10, -4 },
{ 36339, 10, -4 },
{ 4849, 10, -4 },
{ -151, 10, -4 },
{ -5151, 10, -4 },
{ -10151, 10, -4 },
{ -25151, 10, -4 },
{ -25151, 10, -4 },
{ -35151, 10, -4 },
{ -35151, 10, -4 },
{ 4849, 10, -4 },
{ -40151, 10, -4 },
{ -40151, 10, -4 },
{ -50151, 10, -4 },
{ -50151, 10, -4 },
{ 19983, 10, -4 },
{ 1301, 10, -3 },
{ 34562, 10, -4 },
{ 27651, 10, -4 },
{ 41473, 10, -4 },
{ 40654, 10, -4 },
{ 30894, 10, -4 },
{ 47698, 10, -4 },
{ -151, 10, -4 },
{ -19325, 10, -4 },
{ -26228, 10, -4 },
{ -26228, 10, -4 },
{ -19325, 10, -4 },
{ -40977, 10, -4 },
{ -34074, 10, -4 },
{ -34074, 10, -4 },
{ -40977, 10, -4 },
{ 7949, 10, -4 },
{ -34325, 10, -4 },
{ -41228, 10, -4 },
{ -41228, 10, -4 },
{ -34325, 10, -4 },
{ -50151, 10, -4 },
{ -56351, 10, -4 },
{ -50151, 10, -4 },
{ -50151, 10, -4 },
{ -56351, 10, -4 },
{ -50151, 10, -4 },
{ 41452, 10, -4 },
{ 50151, 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,
10,
10,
11,
11,
12,
12,
14,
15,
16,
17,
19,
21
},
aid2 {
19,
20,
20,
21,
19,
27,
22,
27,
3,
8,
4,
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 { 658, 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 3
},
{
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 11
},
{
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
0000000000005801F800001E0010480000081CE1970607F0BF0C1600A0010661643080802D1110
A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000
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-(dibutylamino)purin-9-yl]-3,4-dihydrox
y-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-(dibutylamino)-9-purinyl]-3,4-dihydroxy-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)-5-[6-(dibutylam
ino)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-(dibutylamino)purin-9-yl]-3,4-dihydrox
yoxolan-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-(dibutylamino)purin-9-yl]-3,4-bis(oxid
anyl)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-(dibutylamino)purin-9-yl]-3,4-dihydroxy-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/C18H30N6O6S/c1-3-5-7-23(8-6-4-2)16-13-17(21-10-20
-16)24(11-22-13)18-15(26)14(25)12(30-18)9-29-31(19,27)28/h10-12,14-15,18,25-26
H,3-9H2,1-2H3,(H2,19,27,28)/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 "ORTHUAPZIVHRDM-SCFUHWHPSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 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 "458.19475387"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H30N6O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "458.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCN(CCCC)C1=NC=NC2=C1N=CN2C3C(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 "CCCCN(CCCC)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)C
OS(=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 { 174, 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 "458.19475387"
}
},
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
}
}
}