PC-Compounds ::= {
{
id {
id cid 70345784
},
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 {
cl,
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,
c,
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,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
20,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29
},
aid2 {
52,
12,
14,
11,
36,
13,
38,
12,
16,
18,
19,
20,
22,
15,
24,
41,
17,
18,
16,
27,
19,
27,
12,
13,
30,
31,
14,
32,
15,
33,
34,
35,
17,
19,
37,
21,
39,
40,
23,
42,
43,
23,
25,
26,
44,
45,
46,
28,
47,
29,
48,
49,
29,
50,
51
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 3,
top 12,
bottom 13,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 5,
bottom 11,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 11,
bottom 14,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 13,
bottom 15,
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
},
conformers {
{
x {
{ 40846, 10, -4 },
{ 61322, 10, -4 },
{ 35943, 10, -4 },
{ 48761, 10, -4 },
{ 487, 10, -2 },
{ 30578, 10, -4 },
{ 78569, 10, -4 },
{ 487, 10, -2 },
{ 30578, 10, -4 },
{ 21917, 10, -4 },
{ 45943, 10, -4 },
{ 51807, 10, -4 },
{ 51835, 10, -4 },
{ 6134, 10, -3 },
{ 6944, 10, -3 },
{ 39238, 10, -4 },
{ 39238, 10, -4 },
{ 54536, 10, -4 },
{ 30578, 10, -4 },
{ 38625, 10, -4 },
{ 35578, 10, -4 },
{ 2253, 10, -3 },
{ 25637, 10, -4 },
{ 86669, 10, -4 },
{ 12745, 10, -4 },
{ 18958, 10, -4 },
{ 21917, 10, -4 },
{ 6067, 10, -4 },
{ 9173, 10, -4 },
{ 43138, 10, -4 },
{ 45681, 10, -4 },
{ 45713, 10, -4 },
{ 66859, 10, -4 },
{ 64988, 10, -4 },
{ 72916, 10, -4 },
{ 32852, 10, -4 },
{ 60736, 10, -4 },
{ 52918, 10, -4 },
{ 41717, 10, -4 },
{ 44294, 10, -4 },
{ 79206, 10, -4 },
{ 41646, 10, -4 },
{ 34953, 10, -4 },
{ 83033, 10, -4 },
{ 91691, 10, -4 },
{ 90304, 10, -4 },
{ 10819, 10, -4 },
{ 20884, 10, -4 },
{ 16548, 10, -4 },
{ 0, 10, 0 },
{ 5033, 10, -4 },
{ 50846, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 52186, 10, -4 },
{ 47142, 10, -4 },
{ 29563, 10, -4 },
{ 64765, 10, -4 },
{ 92812, 10, -4 },
{ 40405, 10, -4 },
{ 80859, 10, -4 },
{ 62812, 10, -4 },
{ 77812, 10, -4 },
{ 47159, 10, -4 },
{ 5526, 10, -3 },
{ 39079, 10, -4 },
{ 42186, 10, -4 },
{ 36322, 10, -4 },
{ 67812, 10, -4 },
{ 77812, 10, -4 },
{ 72812, 10, -4 },
{ 82812, 10, -4 },
{ 98648, 10, -4 },
{ 10811, 10, -3 },
{ 98648, 10, -4 },
{ 108153, 10, -4 },
{ 34541, 10, -4 },
{ 96586, 10, -4 },
{ 115596, 10, -4 },
{ 67812, 10, -4 },
{ 104029, 10, -4 },
{ 113534, 10, -4 },
{ 4163, 10, -3 },
{ 56219, 10, -4 },
{ 38099, 10, -4 },
{ 4501, 10, -3 },
{ 32007, 10, -4 },
{ 31188, 10, -4 },
{ 41767, 10, -4 },
{ 72812, 10, -4 },
{ 24963, 10, -4 },
{ 93274, 10, -4 },
{ 101158, 10, -4 },
{ 46572, 10, -4 },
{ 10938, 10, -3 },
{ 114279, 10, -4 },
{ 29519, 10, -4 },
{ 30906, 10, -4 },
{ 39564, 10, -4 },
{ 90693, 10, -4 },
{ 12149, 10, -3 },
{ 64712, 10, -4 },
{ 10275, 10, -3 },
{ 118149, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
8,
8,
9,
9,
10,
10,
11,
12,
13,
14,
16,
17,
22,
22,
23,
25,
26,
28
},
aid2 {
16,
18,
17,
18,
16,
27,
19,
27,
3,
5,
4,
15,
17,
19,
23,
25,
26,
28,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 556, 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 8
},
{
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 4
},
{
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 '00000371E07BB000040000000000000000000000000162C480003C40
0000000000005801FC00001E00100800000C1CE19F0637F0BFCC1600A0032663640082802D3112
A009D8A02874988B7862C0D9D19F64086F9002DBC827B090820E00000000000200000000000000
040000000000000000'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,3R,4S,5R)-2-(6-indolin-1-ylpurin-9-yl)-5-(methylaminom
ethyl)tetrahydrofuran-3,4-diol;hydrochloride"
},
{
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 "(2R,3R,4S,5R)-2-[6-(2,3-dihydroindol-1-yl)-9-purinyl]-5-(m
ethylaminomethyl)oxolane-3,4-diol;hydrochloride"
},
{
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,3R,4S,5R)-2-[6-(2,3-dihydr
oindol-1-yl)purin-9-yl]-5-(methylaminomethyl)oxolane-3,4-diol;hydrochloride"
},
{
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,3R,4S,5R)-2-[6-(2,3-dihydroindol-1-yl)purin-9-yl]-5-(m
ethylaminomethyl)oxolane-3,4-diol;hydrochloride"
},
{
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,3R,4S,5R)-2-[6-(2,3-dihydroindol-1-yl)purin-9-yl]-5-(m
ethylaminomethyl)oxolane-3,4-diol;hydrochloride"
},
{
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 "(2R,3R,4S,5R)-2-(6-indolin-1-ylpurin-9-yl)-5-(methylaminom
ethyl)tetrahydrofuran-3,4-diol;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H22N6O3.ClH/c1-20-8-13-15(26)16(27)19(28-13)25
-10-23-14-17(21-9-22-18(14)25)24-7-6-11-4-2-3-5-12(11)24;/h2-5,9-10,13,15-16,1
9-20,26-27H,6-8H2,1H3;1H/t13-,15-,16-,19-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UAXWQEFFCCGJEV-ZPXBPYQOSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "418.1520163"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H23ClN6O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "418.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CNCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N4CCC5=CC=CC=C54)O)O.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CNC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N4CCC5=CC
=CC=C54)O)O.Cl"
},
{
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 { 109, 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 "418.1520163"
}
},
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 2,
tautomers -1
}
}
}