PC-Compounds ::= {
{
id {
id cid 9871419
},
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,
57,
58,
59,
60,
61,
62,
63,
64
},
element {
s,
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
12,
12,
13,
13,
14,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
22,
22,
23,
24,
26,
26,
27,
27,
28,
28,
28,
29,
30,
30,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36
},
aid2 {
31,
34,
29,
32,
20,
28,
18,
50,
21,
51,
33,
59,
15,
23,
47,
10,
17,
24,
11,
25,
23,
31,
24,
31,
15,
16,
22,
37,
16,
38,
39,
40,
18,
19,
41,
21,
42,
20,
43,
44,
21,
45,
46,
26,
27,
25,
25,
29,
48,
30,
49,
33,
52,
53,
32,
32,
54,
55,
56,
35,
57,
58,
36,
60,
61,
62,
63,
64
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 15,
top 16,
bottom 22,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 8,
top 14,
bottom 16,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 9,
top 18,
bottom 19,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 5,
top 17,
bottom 21,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 4,
top 19,
bottom 21,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 6,
top 18,
bottom 20,
below 46,
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,
57,
58,
59,
60,
61,
62,
63,
64
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 58301, 10, -4 },
{ 40981, 10, -4 },
{ 72824, 10, -4 },
{ 93466, 10, -4 },
{ 93504, 10, -4 },
{ 83159, 10, -4 },
{ 54641, 10, -4 },
{ 72764, 10, -4 },
{ 786, 10, -2 },
{ 72764, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 40981, 10, -4 },
{ 45981, 10, -4 },
{ 35981, 10, -4 },
{ 7587, 10, -3 },
{ 85386, 10, -4 },
{ 70006, 10, -4 },
{ 75898, 10, -4 },
{ 85403, 10, -4 },
{ 40981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 49641, 10, -4 },
{ 3232, 10, -3 },
{ 79528, 10, -4 },
{ 49641, 10, -4 },
{ 3232, 10, -3 },
{ 45981, 10, -4 },
{ 40981, 10, -4 },
{ 76455, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 4697, 10, -3 },
{ 50365, 10, -4 },
{ 34904, 10, -4 },
{ 30155, 10, -4 },
{ 69745, 10, -4 },
{ 90915, 10, -4 },
{ 65406, 10, -4 },
{ 65392, 10, -4 },
{ 69776, 10, -4 },
{ 84444, 10, -4 },
{ 6001, 10, -3 },
{ 5501, 10, -3 },
{ 26951, 10, -4 },
{ 99134, 10, -4 },
{ 99163, 10, -4 },
{ 83337, 10, -4 },
{ 85008, 10, -4 },
{ 26951, 10, -4 },
{ 72646, 10, -4 },
{ 70976, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 81253, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 }
},
y {
{ 10078, 10, -4 },
{ -63582, 10, -4 },
{ -73582, 10, -4 },
{ 43327, 10, -4 },
{ 14812, 10, -4 },
{ 36568, 10, -4 },
{ 67682, 10, -4 },
{ -19922, 10, -4 },
{ 8125, 10, -4 },
{ 78, 10, -4 },
{ -7969, 10, -4 },
{ -4922, 10, -4 },
{ 10078, 10, -4 },
{ -33582, 10, -4 },
{ -24922, 10, -4 },
{ -24922, 10, -4 },
{ 1763, 10, -3 },
{ 20704, 10, -4 },
{ 25731, 10, -4 },
{ 33811, 10, -4 },
{ 30704, 10, -4 },
{ -43582, 10, -4 },
{ -9922, 10, -4 },
{ 5078, 10, -4 },
{ -4922, 10, -4 },
{ -48582, 10, -4 },
{ -48582, 10, -4 },
{ 50747, 10, -4 },
{ -58582, 10, -4 },
{ -58582, 10, -4 },
{ 5078, 10, -4 },
{ -63582, 10, -4 },
{ 60262, 10, -4 },
{ 5078, 10, -4 },
{ 10078, 10, -4 },
{ 20078, 10, -4 },
{ -35187, 10, -4 },
{ -29306, 10, -4 },
{ -18816, 10, -4 },
{ -27042, 10, -4 },
{ 16671, 10, -4 },
{ 23509, 10, -4 },
{ 29888, 10, -4 },
{ 2159, 10, -3 },
{ 34791, 10, -4 },
{ 3683, 10, -3 },
{ -23022, 10, -4 },
{ -45482, 10, -4 },
{ -45482, 10, -4 },
{ 17324, 10, -4 },
{ 34036, 10, -4 },
{ 45854, 10, -4 },
{ 53648, 10, -4 },
{ -61682, 10, -4 },
{ 65155, 10, -4 },
{ 57361, 10, -4 },
{ 329, 10, -4 },
{ 329, 10, -4 },
{ 73582, 10, -4 },
{ 11155, 10, -4 },
{ 4252, 10, -4 },
{ 20078, 10, -4 },
{ 26278, 10, -4 },
{ 20078, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
11,
12,
12,
13,
13,
14,
15,
17,
18,
20,
21,
22,
22,
23,
24,
26,
27,
29,
30
},
aid2 {
10,
24,
11,
25,
23,
31,
24,
31,
22,
8,
9,
5,
4,
6,
26,
27,
25,
25,
29,
30,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 736, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 10
},
{
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 "2021.10.14"
},
value binary '00000371E07BB9804000000000000000000018000001E20000003C40
0000000000005801FC00001F04180800000D3CE5DF0EB3F0BEC81608A2032662640082D42F6190
B01DD8A02854988B7822E0D9519664082F9002DB8827F0B0CA0E80000000000000000000000000
000000050000280000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopr
opyl]amino]-5-propylsulfanyl-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy
)cyclopentane-1,2-diol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopr
opyl]amino]-5-(propylthio)-3-triazolo[4,5-d]pyrimidinyl]-5-(2-hydroxyethoxy)cy
clopentane-1,2-diol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo
[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopr
opyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)
cyclopentane-1,2-diol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-[3,4-bis(fluoranyl)phenyl]c
yclopropyl]amino]-5-propylsulfanyl-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-
hydroxyethyloxy)cyclopentane-1,2-diol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopr
opyl]amino]-5-(propylthio)triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cy
clopentane-1,2-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11
-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)3
3/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,
19-,20+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OEKWJQXRCDYSHL-FNOIDJSQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "522.18608089"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H28F2N6O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "522.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C
(C=C5)F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)O
CCO)N[C@@H]4C[C@H]4C5=CC(=C(C=C5)F)F"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 164, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "522.18608089"
}
},
count {
heavy-atom 36,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 4
}
}
}