PC-Compounds ::= {
{
id {
id cid 69912481
},
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
},
element {
f,
f,
f,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
19,
19,
20,
21,
22,
24,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
29,
30,
31,
31,
32,
32,
33,
33,
34
},
aid2 {
18,
18,
18,
16,
17,
14,
40,
15,
41,
19,
43,
16,
20,
21,
21,
22,
20,
28,
23,
26,
49,
23,
28,
29,
30,
15,
16,
18,
17,
35,
36,
19,
37,
38,
39,
22,
42,
23,
25,
27,
29,
44,
26,
45,
46,
47,
48,
30,
31,
50,
51,
32,
33,
52,
34,
53,
34,
54,
55
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
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,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 5,
top 16,
bottom 15,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 6,
top 14,
bottom 17,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 8,
bottom 14,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 15,
bottom 19,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 25,
top 27,
bottom 29,
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,
51,
52,
53,
54,
55
},
conformers {
{
x {
{ 93832, 10, -4 },
{ 103814, 10, -4 },
{ 93797, 10, -4 },
{ 68434, 10, -4 },
{ 86888, 10, -4 },
{ 91932, 10, -4 },
{ 61475, 10, -4 },
{ 71192, 10, -4 },
{ 71192, 10, -4 },
{ 53069, 10, -4 },
{ 53069, 10, -4 },
{ 44409, 10, -4 },
{ 2, 10, 0 },
{ 83814, 10, -4 },
{ 83832, 10, -4 },
{ 74298, 10, -4 },
{ 74326, 10, -4 },
{ 93814, 10, -4 },
{ 71253, 10, -4 },
{ 6173, 10, -3 },
{ 77028, 10, -4 },
{ 6173, 10, -3 },
{ 53069, 10, -4 },
{ 35749, 10, -4 },
{ 44409, 10, -4 },
{ 44409, 10, -4 },
{ 34718, 10, -4 },
{ 44409, 10, -4 },
{ 26671, 10, -4 },
{ 24933, 10, -4 },
{ 41397, 10, -4 },
{ 21827, 10, -4 },
{ 3829, 10, -3 },
{ 28505, 10, -4 },
{ 82872, 10, -4 },
{ 78675, 10, -4 },
{ 68204, 10, -4 },
{ 77394, 10, -4 },
{ 7148, 10, -3 },
{ 82731, 10, -4 },
{ 91294, 10, -4 },
{ 83228, 10, -4 },
{ 59569, 10, -4 },
{ 35427, 10, -4 },
{ 4653, 10, -3 },
{ 50515, 10, -4 },
{ 42288, 10, -4 },
{ 38303, 10, -4 },
{ 58439, 10, -4 },
{ 3904, 10, -3 },
{ 25392, 10, -4 },
{ 47463, 10, -4 },
{ 1576, 10, -3 },
{ 42431, 10, -4 },
{ 26579, 10, -4 }
},
y {
{ 39435, 10, -4 },
{ 29418, 10, -4 },
{ 19435, 10, -4 },
{ 34479, 10, -4 },
{ 19937, 10, -4 },
{ 45317, 10, -4 },
{ 54171, 10, -4 },
{ 16874, 10, -4 },
{ 779, 10, -4 },
{ 18826, 10, -4 },
{ -11174, 10, -4 },
{ 3826, 10, -4 },
{ -34492, 10, -4 },
{ 29453, 10, -4 },
{ 39453, 10, -4 },
{ 26379, 10, -4 },
{ 42559, 10, -4 },
{ 29435, 10, -4 },
{ 52075, 10, -4 },
{ 13826, 10, -4 },
{ 8826, 10, -4 },
{ 3826, 10, -4 },
{ -1174, 10, -4 },
{ -31174, 10, -4 },
{ -26174, 10, -4 },
{ -16174, 10, -4 },
{ -41061, 10, -4 },
{ 13826, 10, -4 },
{ -27122, 10, -4 },
{ -43123, 10, -4 },
{ -48504, 10, -4 },
{ -52628, 10, -4 },
{ -58009, 10, -4 },
{ -60071, 10, -4 },
{ 45578, 10, -4 },
{ 21987, 10, -4 },
{ 4354, 10, -3 },
{ 52928, 10, -4 },
{ 58271, 10, -4 },
{ 15336, 10, -4 },
{ 51484, 10, -4 },
{ 8826, 10, -4 },
{ 60071, 10, -4 },
{ -24982, 10, -4 },
{ -32, 10, -1 },
{ -25097, 10, -4 },
{ -10347, 10, -4 },
{ -1725, 10, -3 },
{ -14273, 10, -4 },
{ 16926, 10, -4 },
{ -21056, 10, -4 },
{ -47225, 10, -4 },
{ -53907, 10, -4 },
{ -62624, 10, -4 },
{ -65964, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
10,
10,
12,
12,
14,
15,
16,
17,
20,
22,
24,
27,
27,
30,
31,
32,
33
},
aid2 {
20,
21,
21,
22,
20,
28,
23,
28,
5,
6,
8,
19,
22,
23,
25,
30,
31,
32,
33,
34,
34
}
}
}
}
}
},
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 { 763, 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 12
},
{
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 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 '00000371E07BB9800000000000000000000000000001624400003C40
0000000000005801FC00001F00100800000D5CE19F1635F0BFCC1600A0033663640082802D3112
A009D8A03874988B7822C0D9D19E64086F9002DBC827F0B0C20E80000000000200000000000000
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,4R,5R)-5-(hydroxymethyl)-2-[6-[2-(3H-indol-3-yl)eth
ylamino]purin-9-yl]-3-(trifluoromethyl)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,3R,4R,5R)-5-(hydroxymethyl)-2-[6-[2-(3H-indol-3-yl)eth
ylamino]-9-purinyl]-3-(trifluoromethyl)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,3R,4R,5R)-5-(hydroxymethyl
)-2-[6-[2-(3H-indol-3-yl)ethylamino]purin-9-yl]-3-(trifluoromethyl)oxol
ane-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,3R,4R,5R)-5-(hydroxymethyl)-2-[6-[2-(3H-indol-3-yl)eth
ylamino]purin-9-yl]-3-(trifluoromethyl)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,3R,4R,5R)-5-(hydroxymethyl)-2-[6-[2-(3H-indol-3-yl)eth
ylamino]purin-9-yl]-3-(trifluoromethyl)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,3R,4R,5R)-2-[6-[2-(3H-indol-3-yl)ethylamino]purin-9-yl
]-5-methylol-3-(trifluoromethyl)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/C21H21F3N6O4/c22-21(23,24)20(33)16(32)14(8-31)34-
19(20)30-10-29-15-17(27-9-28-18(15)30)25-6-5-11-7-26-13-4-2-1-3-12(11)13/h1-4,
7,9-11,14,16,19,31-33H,5-6,8H2,(H,25,27,28)/t11?,14-,16-,19-,20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OQCJKIFLXXJZQC-MPASUWBKSA-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 "478.15763766"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H21F3N6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "478.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(C=N2)CCNC3=C4C(=NC=N3)N(C=N4)C5C(C(C(O5)CO
)O)(C(F)(F)F)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(C=N2)CCNC3=C4C(=NC=N3)N(C=N4)[C@H]5[C@]([C
@@H]([C@H](O5)CO)O)(C(F)(F)F)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 { 138, 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 "478.15763766"
}
},
count {
heavy-atom 34,
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
}
}
}