PC-Compounds ::= {
{
id {
id cid 68050184
},
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
},
element {
f,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
19,
20,
21,
22,
22,
23,
23,
24
},
aid2 {
18,
10,
13,
11,
32,
12,
33,
14,
34,
10,
15,
16,
15,
21,
19,
21,
20,
23,
36,
11,
25,
12,
26,
13,
27,
14,
28,
29,
30,
17,
18,
31,
18,
19,
20,
22,
35,
24,
37,
24,
38,
39
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 2,
top 6,
bottom 11,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 10,
bottom 12,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 4,
top 11,
bottom 13,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 12,
bottom 14,
below 28,
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
},
conformers {
{
x {
{ 55216, 10, -4 },
{ 49352, 10, -4 },
{ 72812, 10, -4 },
{ 72849, 10, -4 },
{ 58874, 10, -4 },
{ 52109, 10, -4 },
{ 33987, 10, -4 },
{ 25326, 10, -4 },
{ 25896, 10, -4 },
{ 55216, 10, -4 },
{ 64732, 10, -4 },
{ 64749, 10, -4 },
{ 55244, 10, -4 },
{ 5217, 10, -3 },
{ 42647, 10, -4 },
{ 57945, 10, -4 },
{ 42647, 10, -4 },
{ 52109, 10, -4 },
{ 33987, 10, -4 },
{ 33987, 10, -4 },
{ 25326, 10, -4 },
{ 42077, 10, -4 },
{ 28987, 10, -4 },
{ 38987, 10, -4 },
{ 59592, 10, -4 },
{ 63751, 10, -4 },
{ 70268, 10, -4 },
{ 49122, 10, -4 },
{ 46691, 10, -4 },
{ 48361, 10, -4 },
{ 64145, 10, -4 },
{ 7848, 10, -3 },
{ 78509, 10, -4 },
{ 56969, 10, -4 },
{ 19957, 10, -4 },
{ 2, 10, 0 },
{ 47973, 10, -4 },
{ 25342, 10, -4 },
{ 42631, 10, -4 }
},
y {
{ 28142, 10, -4 },
{ -15063, 10, -4 },
{ -4144, 10, -4 },
{ -259, 10, -2 },
{ -40079, 10, -4 },
{ 2543, 10, -4 },
{ 59, 10, -3 },
{ 1559, 10, -3 },
{ 36468, 10, -4 },
{ -6963, 10, -4 },
{ -10036, 10, -4 },
{ -20036, 10, -4 },
{ -23143, 10, -4 },
{ -32659, 10, -4 },
{ 559, 10, -3 },
{ 1059, 10, -3 },
{ 1559, 10, -3 },
{ 18637, 10, -4 },
{ 2059, 10, -3 },
{ 3059, 10, -3 },
{ 559, 10, -3 },
{ 36468, 10, -4 },
{ 45978, 10, -4 },
{ 45978, 10, -4 },
{ -2571, 10, -4 },
{ -3914, 10, -4 },
{ -17212, 10, -4 },
{ -24123, 10, -4 },
{ -29758, 10, -4 },
{ -37551, 10, -4 },
{ 1059, 10, -3 },
{ -6656, 10, -4 },
{ -23368, 10, -4 },
{ -45978, 10, -4 },
{ 249, 10, -3 },
{ 34552, 10, -4 },
{ 34552, 10, -4 },
{ 50994, 10, -4 },
{ 50994, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wavy,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
13,
15,
16,
17,
17,
20,
22,
23
},
aid2 {
15,
16,
15,
21,
19,
21,
20,
23,
6,
3,
4,
14,
17,
18,
18,
19,
22,
24,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 461, 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 7
},
{
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 3
},
{
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 '00000371C073B900000000000000000000000000000162C480002C00
0000000000005801FE00001F00100800000C1CE19F0E3DB0DFCD9600A003366764008280293102
A009D9A03864988B78E2C0D9D19E64086F9002DBC827F0B0C20E00000000000000000000000000
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,4S,5R)-2-[5-fluoro-4-(1H-pyrrol-2-yl)pyrrolo[2,3-d]pyr
imidin-7-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,4S,5R)-2-[5-fluoro-4-(1H-pyrrol-2-yl)-7-pyrrolo[2,3-d]
pyrimidinyl]-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,4S,5R)-2-[5-fluoro-4-(1H-p
yrrol-2-yl)pyrrolo[2,3-d]pyrimidin-7-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,4S,5R)-2-[5-fluoro-4-(1H-pyrrol-2-yl)pyrrolo[2,3-d]pyr
imidin-7-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,4S,5R)-2-[5-fluoranyl-4-(1H-pyrrol-2-yl)pyrrolo[2,3-d]
pyrimidin-7-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,4S,5R)-2-[5-fluoro-4-(1H-pyrrol-2-yl)pyrrolo[2,3-d]pyr
imidin-7-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/C15H15FN4O4/c16-7-4-20(15-13(23)12(22)9(5-21)24-1
5)14-10(7)11(18-6-19-14)8-2-1-3-17-8/h1-4,6,9,12-13,15,17,21-23H,5H2/t9-,12-,1
3?,15-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BKDFBRPCLKRBOM-SFXKLYCQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -4, 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 "334.10773313"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H15FN4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "334.30"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CNC(=C1)C2=C3C(=CN(C3=NC=N2)C4C(C(C(O4)CO)O)O)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CNC(=C1)C2=C3C(=CN(C3=NC=N2)[C@H]4C([C@@H]([C@H](O4)CO)
O)O)F"
},
{
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 { 116, 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 "334.10773313"
}
},
count {
heavy-atom 24,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}