PC-Compounds ::= {
{
id {
id cid 25125014
},
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 {
o,
o,
o,
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,
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,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
14,
15,
16,
16,
17,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
11,
48,
16,
49,
19,
50,
7,
13,
15,
9,
14,
32,
13,
14,
18,
15,
22,
45,
11,
16,
29,
12,
13,
18,
19,
30,
20,
21,
31,
17,
17,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
23,
46,
47,
24,
25,
26,
51,
27,
52,
28,
53,
28,
54,
55
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 5,
top 16,
bottom 11,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 9,
bottom 19,
below 30,
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
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 95453, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 95453, 10, -4 },
{ 4269, 10, -3 },
{ 9856, 10, -3 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 101289, 10, -4 },
{ 3403, 10, -3 },
{ 108345, 10, -4 },
{ 91882, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 5672, 10, -3 },
{ 48059, 10, -4 },
{ 102701, 10, -4 },
{ 6001, 10, -3 },
{ 53471, 10, -4 },
{ 57456, 10, -4 },
{ 63301, 10, -4 },
{ 107489, 10, -4 },
{ 30044, 10, -4 },
{ 38015, 10, -4 },
{ 109624, 10, -4 },
{ 114412, 10, -4 },
{ 107066, 10, -4 },
{ 96496, 10, -4 },
{ 87741, 10, -4 },
{ 87267, 10, -4 },
{ 827, 10, -2 },
{ 6655, 10, -3 },
{ 62565, 10, -4 },
{ 3732, 10, -3 },
{ 4269, 10, -3 },
{ 2, 10, 0 },
{ 827, 10, -2 },
{ 54641, 10, -4 },
{ 827, 10, -2 },
{ 54641, 10, -4 },
{ 68671, 10, -4 }
},
y {
{ 35002, 10, -4 },
{ 5002, 10, -4 },
{ 25002, 10, -4 },
{ 10002, 10, -4 },
{ 25002, 10, -4 },
{ 25002, 10, -4 },
{ 6955, 10, -4 },
{ -4998, 10, -4 },
{ 20002, 10, -4 },
{ 2305, 10, -3 },
{ 25002, 10, -4 },
{ 32555, 10, -4 },
{ 20002, 10, -4 },
{ 20002, 10, -4 },
{ 5002, 10, -4 },
{ 10002, 10, -4 },
{ 10002, 10, -4 },
{ 15002, 10, -4 },
{ 20002, 10, -4 },
{ 34617, 10, -4 },
{ 39998, 10, -4 },
{ -9998, 10, -4 },
{ -19998, 10, -4 },
{ -24998, 10, -4 },
{ -24998, 10, -4 },
{ -34998, 10, -4 },
{ -34998, 10, -4 },
{ -39998, 10, -4 },
{ 16902, 10, -4 },
{ 28102, 10, -4 },
{ 2794, 10, -3 },
{ 31202, 10, -4 },
{ 4176, 10, -4 },
{ 11079, 10, -4 },
{ 6902, 10, -4 },
{ 15002, 10, -4 },
{ 15253, 10, -4 },
{ 15253, 10, -4 },
{ 2855, 10, -3 },
{ 35896, 10, -4 },
{ 40684, 10, -4 },
{ 44138, 10, -4 },
{ 44612, 10, -4 },
{ 35857, 10, -4 },
{ -8098, 10, -4 },
{ -4172, 10, -4 },
{ -11074, 10, -4 },
{ 38102, 10, -4 },
{ -1198, 10, -4 },
{ 21902, 10, -4 },
{ -21898, 10, -4 },
{ -21898, 10, -4 },
{ -38098, 10, -4 },
{ -38098, 10, -4 },
{ -46198, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
4,
6,
6,
7,
9,
10,
10,
11,
14,
15,
23,
23,
24,
25,
26,
27
},
aid2 {
7,
13,
15,
13,
14,
18,
5,
13,
18,
1,
17,
17,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 { 463, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 9
},
{
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 '00000371E07BB0000000000000000000000000000001600000003C40
0000000000005801F000001E00180800000D3CE19B063FB09EC81200A2023267640092842B2182
A01D98A03864988B38E2C0D95184E4087F9802D9C8275080000E80000000000000000000000000
000000000000000000'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 "(2S,3S)-3-[[7-(benzylamino)-3-isopropyl-pyrazolo[1,5-a]pyr
imidin-5-yl]amino]butane-1,2,4-triol"
},
{
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 "(2S,3S)-3-[[7-[(phenylmethyl)amino]-3-propan-2-yl-5-pyrazo
lo[1,5-a]pyrimidinyl]amino]butane-1,2,4-triol"
},
{
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 "(2S,3S)-3-[[7-(benzylamino)-3-propan-2-ylpyr
azolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol"
},
{
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 "(2S,3S)-3-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]py
rimidin-5-yl]amino]butane-1,2,4-triol"
},
{
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 "(2S,3S)-3-[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo
[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol"
},
{
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 "(2S,3S)-3-[[7-(benzylamino)-3-isopropyl-pyrazolo[1,5-a]pyr
imidin-5-yl]amino]butane-1,2,4-triol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5
-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11
-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KRIWIRSMQRQYJG-DLBZAZTESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 22, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "385.21138974"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H27N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "385.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)C1=C2N=C(C=C(N2N=C1)NCC3=CC=CC=C3)NC(CO)C(CO)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)C1=C2N=C(C=C(N2N=C1)NCC3=CC=CC=C3)N[C@@H](CO)[C@@H](C
O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 115, 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 "385.21138974"
}
},
count {
heavy-atom 28,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 11
}
}
}