PC-Compounds ::= {
{
id {
id cid 70511345
},
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
},
element {
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
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,
14,
14,
15,
15,
16,
16,
17,
18,
19,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
25,
25,
26,
26,
26,
28,
28,
28,
29,
29,
29
},
aid2 {
13,
15,
12,
36,
14,
37,
16,
39,
27,
28,
27,
13,
17,
18,
18,
19,
17,
24,
20,
21,
44,
20,
24,
13,
14,
30,
31,
15,
32,
16,
33,
34,
35,
19,
38,
20,
22,
40,
41,
23,
42,
43,
25,
45,
46,
49,
26,
47,
48,
27,
50,
51,
29,
52,
53,
54,
55,
56
},
order {
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,
double,
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 12,
above 2,
top 13,
bottom 14,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 7,
bottom 12,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 12,
bottom 15,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 14,
bottom 16,
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,
56
},
conformers {
{
x {
{ 94046, 10, -4 },
{ 68666, 10, -4 },
{ 81485, 10, -4 },
{ 111292, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 81424, 10, -4 },
{ 81424, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 78666, 10, -4 },
{ 8453, 10, -3 },
{ 84558, 10, -4 },
{ 94064, 10, -4 },
{ 102164, 10, -4 },
{ 71962, 10, -4 },
{ 8726, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 75861, 10, -4 },
{ 78405, 10, -4 },
{ 78436, 10, -4 },
{ 99583, 10, -4 },
{ 10564, 10, -3 },
{ 97711, 10, -4 },
{ 65576, 10, -4 },
{ 85641, 10, -4 },
{ 9346, 10, -3 },
{ 116314, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 68671, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 49272, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 30781, 10, -4 },
{ 34766, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 39202, 10, -4 },
{ 44246, 10, -4 },
{ 61824, 10, -4 },
{ 50982, 10, -4 },
{ -51424, 10, -4 },
{ -51424, 10, -4 },
{ 26623, 10, -4 },
{ 10528, 10, -4 },
{ 28575, 10, -4 },
{ -1425, 10, -4 },
{ 13576, 10, -4 },
{ 44228, 10, -4 },
{ 36128, 10, -4 },
{ 52308, 10, -4 },
{ 49202, 10, -4 },
{ 55066, 10, -4 },
{ 23575, 10, -4 },
{ 18576, 10, -4 },
{ 13576, 10, -4 },
{ 8575, 10, -4 },
{ -6425, 10, -4 },
{ -16424, 10, -4 },
{ -21425, 10, -4 },
{ 23575, 10, -4 },
{ -31425, 10, -4 },
{ -36424, 10, -4 },
{ -46424, 10, -4 },
{ -61424, 10, -4 },
{ -66424, 10, -4 },
{ 49757, 10, -4 },
{ 35169, 10, -4 },
{ 53289, 10, -4 },
{ 46377, 10, -4 },
{ 602, 10, -2 },
{ 5938, 10, -3 },
{ 4962, 10, -3 },
{ 66424, 10, -4 },
{ 18576, 10, -4 },
{ 54618, 10, -4 },
{ -598, 10, -4 },
{ -7501, 10, -4 },
{ -22251, 10, -4 },
{ -15348, 10, -4 },
{ -4525, 10, -4 },
{ -15598, 10, -4 },
{ -22501, 10, -4 },
{ -37251, 10, -4 },
{ -30348, 10, -4 },
{ 26676, 10, -4 },
{ -30598, 10, -4 },
{ -37501, 10, -4 },
{ -67251, 10, -4 },
{ -60348, 10, -4 },
{ -61055, 10, -4 },
{ -69524, 10, -4 },
{ -71794, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wedge-up,
wavy,
wedge-up,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
9,
11,
11,
12,
13,
14,
15,
17,
19
},
aid2 {
17,
18,
18,
19,
17,
24,
20,
24,
2,
7,
3,
16,
19,
20
}
}
}
}
}
},
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 { 529, 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 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 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 '00000371E07BB8000000000000000000000000000001624000002C00
0000000000005801F800001E0010080000081CE1970607F8BFCC1600A80106F16C0080802D1110
A00150A128541083581240C8401E44080F1002D30021F878020000000000000000000000000000
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 "ethyl
6-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-6-yl
]amino]hexanoate"
},
{
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 "6-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]
-6-purinyl]amino]hexanoic acid ethyl 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 "ethyl
6-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin
-6-yl]amino]hexanoate"
},
{
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 "ethyl
6-[[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]he
xanoate"
},
{
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 "ethyl
6-[[9-[(2R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amin
o]hexanoate"
},
{
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 "6-[[9-[(2R,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-
yl]purin-6-yl]amino]hexanoic acid ethyl 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/C18H27N5O6/c1-2-28-12(25)6-4-3-5-7-19-16-13-17(21
-9-20-16)23(10-22-13)18-15(27)14(26)11(8-24)29-18/h9-11,14-15,18,24,26-27H,2-8
H2,1H3,(H,19,20,21)/t11-,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 "BATBFSBNVLJHSA-CODXDQQMSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 9, 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 "409.19613360"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H27N5O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "409.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)CCCCCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)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 "CCOC(=O)CCCCCNC1=C2C(=NC=N1)N(C=N2)[C@H]3C(C([C@H](O3)CO)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 { 152, 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 "409.19613360"
}
},
count {
heavy-atom 29,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}