PC-Compounds ::= {
{
id {
id cid 70691677
},
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
},
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,
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,
26,
26,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
5,
6,
7,
13,
15,
17,
14,
35,
16,
36,
18,
15,
19,
20,
22,
23,
24,
20,
21,
19,
25,
22,
25,
51,
52,
15,
16,
29,
30,
17,
31,
18,
32,
33,
34,
21,
37,
22,
26,
27,
38,
28,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50
},
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
}
},
stereo {
tetrahedral {
center 14,
above 3,
top 15,
bottom 16,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 8,
bottom 14,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 14,
bottom 17,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 16,
bottom 18,
below 32,
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
},
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 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 45981, 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 },
{ 2866, 10, -3 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 23291, 10, -4 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 107172, 10, -4 },
{ 100875, 10, -4 }
},
y {
{ 3062, 10, -3 },
{ 12975, 10, -4 },
{ 18019, 10, -4 },
{ 35598, 10, -4 },
{ 24756, 10, -4 },
{ 2252, 10, -3 },
{ 3872, 10, -3 },
{ 396, 10, -4 },
{ -27651, 10, -4 },
{ -15698, 10, -4 },
{ 2349, 10, -4 },
{ -12651, 10, -4 },
{ 36484, 10, -4 },
{ 18002, 10, -4 },
{ 9902, 10, -4 },
{ 26082, 10, -4 },
{ 22975, 10, -4 },
{ 28839, 10, -4 },
{ -2651, 10, -4 },
{ -7651, 10, -4 },
{ -12651, 10, -4 },
{ -17651, 10, -4 },
{ -32651, 10, -4 },
{ -32651, 10, -4 },
{ -2651, 10, -4 },
{ -42651, 10, -4 },
{ -27651, 10, -4 },
{ -42651, 10, -4 },
{ 12483, 10, -4 },
{ 551, 10, -3 },
{ 27062, 10, -4 },
{ 20151, 10, -4 },
{ 33973, 10, -4 },
{ 33154, 10, -4 },
{ 23394, 10, -4 },
{ 40198, 10, -4 },
{ -7651, 10, -4 },
{ -26451, 10, -4 },
{ -33728, 10, -4 },
{ -26825, 10, -4 },
{ 449, 10, -4 },
{ -42651, 10, -4 },
{ -48851, 10, -4 },
{ -42651, 10, -4 },
{ -22282, 10, -4 },
{ -24551, 10, -4 },
{ -3302, 10, -3 },
{ -42651, 10, -4 },
{ -48851, 10, -4 },
{ -42651, 10, -4 },
{ 33952, 10, -4 },
{ 42651, 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,
25,
22,
25,
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 { 633, 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 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
0000000000005801F800001E0010480000083CE1970607F0BF0C1600A0010661643080802D1110
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-[ethyl(isopropyl)amino]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-[ethyl(propan-2-yl)amino]-9-purinyl]-3,4-dihydroxy-2-oxol
anyl]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-[ethyl(pro
pan-2-yl)amino]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-[ethyl(propan-2-yl)amino]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-[ethyl(propan-2-yl)amino]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-[ethyl(isopropyl)amino]purin-9-yl]-3,4-dihydroxy-tetrahyd
rofuran-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/C15H24N6O6S/c1-4-20(8(2)3)13-10-14(18-6-17-13)21(
7-19-10)15-12(23)11(22)9(27-15)5-26-28(16,24)25/h6-9,11-12,15,22-23H,4-5H2,1-3
H3,(H2,16,24,25)/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 "QCMFBBXPKJSHJL-SDBHATRESA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -1, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "416.14780368"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H24N6O6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "416.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(C1=NC=NC2=C1N=CN2C3C(C(C(O3)COS(=O)(=O)N)O)O)C(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(
=O)N)O)O)C(C)C"
},
{
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 "416.14780368"
}
},
count {
heavy-atom 28,
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
}
}
}