PC-Compounds ::= {
{
id {
id cid 69985483
},
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
},
element {
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
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,
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
18,
19,
20,
20,
20,
21,
21,
21,
23,
24,
25,
25,
26,
26,
27,
28,
28,
28
},
aid2 {
12,
15,
13,
35,
14,
36,
16,
40,
12,
17,
18,
17,
20,
37,
17,
19,
18,
24,
22,
24,
23,
26,
28,
22,
45,
46,
13,
29,
14,
30,
15,
31,
16,
32,
33,
34,
19,
22,
21,
38,
39,
23,
41,
42,
25,
43,
27,
44,
27,
47,
48,
49,
50,
51
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 1,
top 5,
bottom 13,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 12,
bottom 14,
below 30,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 13,
bottom 15,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 14,
bottom 16,
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
},
conformers {
{
x {
{ 44026, 10, -4 },
{ 67485, 10, -4 },
{ 67523, 10, -4 },
{ 37066, 10, -4 },
{ 46783, 10, -4 },
{ 62619, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 92564, 10, -4 },
{ 2866, 10, -3 },
{ 49889, 10, -4 },
{ 59405, 10, -4 },
{ 59422, 10, -4 },
{ 49917, 10, -4 },
{ 46844, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 67619, 10, -4 },
{ 77619, 10, -4 },
{ 2866, 10, -3 },
{ 82619, 10, -4 },
{ 2, 10, 0 },
{ 78551, 10, -4 },
{ 94643, 10, -4 },
{ 85983, 10, -4 },
{ 99255, 10, -4 },
{ 54266, 10, -4 },
{ 58425, 10, -4 },
{ 58463, 10, -4 },
{ 43795, 10, -4 },
{ 52985, 10, -4 },
{ 47071, 10, -4 },
{ 73154, 10, -4 },
{ 66886, 10, -4 },
{ 65719, 10, -4 },
{ 61793, 10, -4 },
{ 68695, 10, -4 },
{ 3516, 10, -3 },
{ 83445, 10, -4 },
{ 76542, 10, -4 },
{ 14631, 10, -4 },
{ 72487, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 100307, 10, -4 },
{ 85335, 10, -4 },
{ 103863, 10, -4 },
{ 103404, 10, -4 },
{ 94648, 10, -4 }
},
y {
{ 16604, 10, -4 },
{ 5686, 10, -4 },
{ 27441, 10, -4 },
{ 36296, 10, -4 },
{ -1001, 10, -4 },
{ -9049, 10, -4 },
{ -17096, 10, -4 },
{ 951, 10, -4 },
{ -14049, 10, -4 },
{ -27414, 10, -4 },
{ -29049, 10, -4 },
{ 8504, 10, -4 },
{ 11578, 10, -4 },
{ 21578, 10, -4 },
{ 24684, 10, -4 },
{ 342, 10, -2 },
{ -9049, 10, -4 },
{ -4049, 10, -4 },
{ -14049, 10, -4 },
{ -17709, 10, -4 },
{ -17709, 10, -4 },
{ -19049, 10, -4 },
{ -26369, 10, -4 },
{ -4049, 10, -4 },
{ -35505, 10, -4 },
{ -37196, 10, -4 },
{ -42196, 10, -4 },
{ -19983, 10, -4 },
{ 4112, 10, -4 },
{ 5456, 10, -4 },
{ 27703, 10, -4 },
{ 25665, 10, -4 },
{ 35052, 10, -4 },
{ 40396, 10, -4 },
{ 8198, 10, -4 },
{ 33608, 10, -4 },
{ -3679, 10, -4 },
{ -1983, 10, -3 },
{ -23815, 10, -4 },
{ 42196, 10, -4 },
{ -15588, 10, -4 },
{ -11603, 10, -4 },
{ -949, 10, -4 },
{ -36794, 10, -4 },
{ -32149, 10, -4 },
{ -32149, 10, -4 },
{ -39718, 10, -4 },
{ -48362, 10, -4 },
{ -24132, 10, -4 },
{ -15376, 10, -4 },
{ -15834, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wavy,
wavy,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
7,
8,
8,
9,
9,
10,
10,
12,
13,
14,
15,
18,
19,
23,
25,
26
},
aid2 {
17,
18,
17,
19,
18,
24,
22,
24,
23,
26,
5,
2,
3,
16,
19,
22,
25,
27,
27
}
}
}
}
}
},
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 { 532, 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 9
},
{
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 5
},
{
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 6
},
{
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 '00000371E07BB800000000000000000000000000000162C480002C00
0000000000005801FE00001E0010080000081CE197063FF0BFCC1600A0013667640082802D3112
A009D8A03874988B78E2C0D9D19E44086F9002DBC827F030020000000000000000000000000000
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,5R)-2-[6-amino-8-[2-(1-methylpyrrol-2-yl)ethylamino]pu
rin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol"
},
{
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,5R)-2-[6-amino-8-[2-(1-methyl-2-pyrrolyl)ethylamino]-9
-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol"
},
{
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,5R)-2-[6-amino-8-[2-(1-methylpyrrol-2-yl
)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol"
},
{
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,5R)-2-[6-amino-8-[2-(1-methylpyrrol-2-yl)ethylamino]pu
rin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol"
},
{
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,5R)-2-[6-azanyl-8-[2-(1-methylpyrrol-2-yl)ethylamino]p
urin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol"
},
{
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,5R)-2-[6-amino-8-[2-(1-methylpyrrol-2-yl)ethylamino]pu
rin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H23N7O4/c1-23-6-2-3-9(23)4-5-19-17-22-11-14(18
)20-8-21-15(11)24(17)16-13(27)12(26)10(7-25)28-16/h2-3,6,8,10,12-13,16,25-27H,
4-5,7H2,1H3,(H,19,22)(H2,18,20,21)/t10-,12?,13?,16-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IJUBGXVQZIKNJI-VHBSBENZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
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 "389.18115224"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H23N7O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "389.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C=CC=C1CCNC2=NC3=C(N=CN=C3N2C4C(C(C(O4)CO)O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C=CC=C1CCNC2=NC3=C(N=CN=C3N2[C@H]4C(C([C@H](O4)CO)O)O)N"
},
{
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 { 157, 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 "389.18115224"
}
},
count {
heavy-atom 28,
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
}
}
}