PC-Compounds ::= {
{
id {
id cid 9865604
},
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
},
element {
s,
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
},
charge {
{
aid 1,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
18,
19,
20,
21,
21,
21,
22,
22,
22,
23,
24,
24,
27
},
aid2 {
17,
18,
22,
13,
16,
14,
36,
15,
37,
26,
50,
26,
16,
19,
20,
20,
23,
19,
27,
24,
45,
46,
25,
27,
25,
48,
49,
14,
17,
28,
15,
29,
16,
30,
31,
32,
33,
21,
34,
35,
23,
38,
24,
39,
40,
41,
42,
43,
25,
26,
44,
47
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 2,
top 14,
bottom 17,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 15,
bottom 13,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 16,
bottom 14,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 7,
bottom 15,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 10,
top 21,
bottom 26,
below 44,
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
},
conformers {
{
x {
{ 76651, 10, -4 },
{ 59405, 10, -4 },
{ 46844, 10, -4 },
{ 34026, 10, -4 },
{ 119209, 10, -4 },
{ 112137, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 100952, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 59422, 10, -4 },
{ 49917, 10, -4 },
{ 44026, 10, -4 },
{ 49889, 10, -4 },
{ 67523, 10, -4 },
{ 84752, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 9388, 10, -3 },
{ 77679, 10, -4 },
{ 3732, 10, -3 },
{ 10198, 10, -3 },
{ 2866, 10, -3 },
{ 111109, 10, -4 },
{ 2, 10, 0 },
{ 64942, 10, -4 },
{ 54309, 10, -4 },
{ 4122, 10, -3 },
{ 54266, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 88227, 10, -4 },
{ 80299, 10, -4 },
{ 51, 10, -1 },
{ 30935, 10, -4 },
{ 58819, 10, -4 },
{ 90404, 10, -4 },
{ 98332, 10, -4 },
{ 71512, 10, -4 },
{ 78317, 10, -4 },
{ 83846, 10, -4 },
{ 96321, 10, -4 },
{ 105974, 10, -4 },
{ 95293, 10, -4 },
{ 14631, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 124869, 10, -4 }
},
y {
{ 1714, 10, -3 },
{ 5359, 10, -4 },
{ 27982, 10, -4 },
{ 10403, 10, -4 },
{ 26565, 10, -4 },
{ 10754, 10, -4 },
{ -722, 10, -3 },
{ -23314, 10, -4 },
{ -5267, 10, -4 },
{ 34731, 10, -4 },
{ -20267, 10, -4 },
{ -35267, 10, -4 },
{ 15359, 10, -4 },
{ 18466, 10, -4 },
{ 10386, 10, -4 },
{ 2286, 10, -4 },
{ 21223, 10, -4 },
{ 23004, 10, -4 },
{ -10267, 10, -4 },
{ -15267, 10, -4 },
{ 18921, 10, -4 },
{ 7193, 10, -4 },
{ -20267, 10, -4 },
{ 24784, 10, -4 },
{ -25267, 10, -4 },
{ 20701, 10, -4 },
{ -10267, 10, -4 },
{ 12535, 10, -4 },
{ 22842, 10, -4 },
{ 15915, 10, -4 },
{ -2106, 10, -4 },
{ 26357, 10, -4 },
{ 25538, 10, -4 },
{ 28138, 10, -4 },
{ 27318, 10, -4 },
{ 32582, 10, -4 },
{ 15778, 10, -4 },
{ -15267, 10, -4 },
{ 13786, 10, -4 },
{ 14606, 10, -4 },
{ 6555, 10, -4 },
{ 1026, 10, -4 },
{ 783, 10, -3 },
{ 27316, 10, -4 },
{ 38367, 10, -4 },
{ 37263, 10, -4 },
{ -7167, 10, -4 },
{ -38367, 10, -4 },
{ -38367, 10, -4 },
{ 24034, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
wavy
},
aid1 {
7,
7,
8,
8,
9,
9,
11,
11,
13,
14,
15,
16,
19,
23,
24
},
aid2 {
19,
20,
20,
23,
19,
27,
25,
27,
17,
3,
4,
7,
23,
25,
10
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 533, 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 "2021.10.14"
},
value ival 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 5
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E073B8004000000000000000000000000001624000002C00
0000000000005801F800001E0410080000083CE5D70687F8BF4C1608A80106F16C0080802D1110
B00150A1A8541083581260C8401E44080F1002F30020B000000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3-amino-3-carboxy-propyl)-[[(2S,3S,4R,5R)-5-(6-aminopurin
-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-methyl-sulfonium"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3-amino-3-carboxypropyl)-[[(2S,3S,4R,5R)-5-(6-aminopurin-
9-yl)-3,4-dihydroxy-2-oxolanyl]methyl]-methylsulfonium"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3-amino-3-carboxypropyl)-[[(2S,3S,4R
,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfa
nium"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3-amino-3-carboxypropyl)-[[(2S,3S,4R,5R)-5-(6-aminopurin-
9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxol
an-2-yl]methyl-(3-azanyl-4-oxidanyl-4-oxidanylidene-butyl)-methyl-sulfanium"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(2S,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran
-2-yl]methyl-(3-amino-3-carboxy-propyl)-methyl-sulfonium"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(
23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(
H2-,17,18,19,24,25)/p+1/t7?,8-,10-,11-,14-,27?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MEFKEPWMEQBLKI-YDBXVIPQSA-O"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -35, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "399.14506403"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H23N6O5S+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "399.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[S+](CCC(C(=O)O)N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[S+](CCC(C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C
(N=CN=C32)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 "2021.10.14"
},
value fval { 184, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "399.14506403"
}
},
count {
heavy-atom 27,
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
}
}
}