PC-Compounds ::= {
{
id {
id cid 24905147
},
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 {
o,
n,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
12,
13,
13,
13,
14,
14,
14,
16,
16,
17,
17,
18,
19,
20,
20,
21,
21,
22,
23
},
aid2 {
22,
39,
3,
8,
11,
9,
25,
11,
19,
12,
18,
15,
19,
15,
36,
37,
13,
14,
24,
10,
12,
11,
15,
16,
26,
27,
28,
29,
30,
31,
17,
32,
18,
20,
21,
33,
22,
34,
23,
35,
23,
38
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
planar {
left 9,
ltop 3,
lbottom 10,
right 12,
rtop 5,
rbottom 16,
parity same,
type planar
}
},
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 {
{ 53208, 10, -4 },
{ 46783, 10, -4 },
{ 52619, 10, -4 },
{ 2866, 10, -3 },
{ 59352, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 49889, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 49889, 10, -4 },
{ 59674, 10, -4 },
{ 43211, 10, -4 },
{ 2866, 10, -3 },
{ 44053, 10, -4 },
{ 49889, 10, -4 },
{ 59394, 10, -4 },
{ 2, 10, 0 },
{ 47827, 10, -4 },
{ 66838, 10, -4 },
{ 5527, 10, -3 },
{ 64775, 10, -4 },
{ 51815, 10, -4 },
{ 58819, 10, -4 },
{ 58396, 10, -4 },
{ 65741, 10, -4 },
{ 60953, 10, -4 },
{ 38596, 10, -4 },
{ 3907, 10, -3 },
{ 47826, 10, -4 },
{ 37853, 10, -4 },
{ 14631, 10, -4 },
{ 41934, 10, -4 },
{ 72731, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 6939, 10, -3 },
{ 57823, 10, -4 }
},
y {
{ 40375, 10, -4 },
{ -27568, 10, -4 },
{ -1952, 10, -3 },
{ -2952, 10, -3 },
{ 1079, 10, -4 },
{ -1452, 10, -3 },
{ 48, 10, -3 },
{ -37073, 10, -4 },
{ -11473, 10, -4 },
{ -1452, 10, -3 },
{ -2452, 10, -3 },
{ -1968, 10, -4 },
{ -39135, 10, -4 },
{ -44516, 10, -4 },
{ -952, 10, -3 },
{ 6079, 10, -4 },
{ 14127, 10, -4 },
{ 1102, 10, -3 },
{ -2452, 10, -3 },
{ 23912, 10, -4 },
{ 17699, 10, -4 },
{ 3059, 10, -3 },
{ 27484, 10, -4 },
{ -42966, 10, -4 },
{ -1952, 10, -3 },
{ -45202, 10, -4 },
{ -40414, 10, -4 },
{ -33068, 10, -4 },
{ -40375, 10, -4 },
{ -49131, 10, -4 },
{ -48657, 10, -4 },
{ 6079, 10, -4 },
{ -2762, 10, -3 },
{ 25838, 10, -4 },
{ 15772, 10, -4 },
{ 358, 10, -3 },
{ 358, 10, -3 },
{ 31624, 10, -4 },
{ 44516, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
6,
10,
10,
17,
17,
18,
20,
21,
22
},
aid2 {
11,
19,
15,
19,
11,
15,
18,
20,
21,
22,
23,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.07.16"
},
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 { 687, 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 3
},
{
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 1
},
{
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 '00000371E07BA0000000000000000000000000000001620000002C40
00000000000058018000001E00180800000C2CC19A0407B0966A1200A003266364008284293120
A01DF820384418880C00C04940041408088002C890260000000000000000000000000000000000
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 "(2Z)-2-(4-amino-1-isopropyl-2H-pyrazolo[3,4-d]pyrimidin-3-
ylidene)indol-5-ol"
},
{
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 "(2Z)-2-(4-amino-1-propan-2-yl-2H-pyrazolo[3,4-d]pyrimidin-
3-ylidene)-5-indolol"
},
{
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 "(2Z)-2-(4-amino-1-propan-2-yl-2H-pyrazolo[3,
4-d]pyrimidin-3-ylidene)indol-5-ol"
},
{
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 "(2Z)-2-(4-amino-1-propan-2-yl-2H-pyrazolo[3,4-d]pyrimidin-
3-ylidene)indol-5-ol"
},
{
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 "(2Z)-2-(4-azanyl-1-propan-2-yl-2H-pyrazolo[3,4-d]pyrimidin
-3-ylidene)indol-5-ol"
},
{
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 "(2Z)-2-(4-amino-1-isopropyl-2H-pyrazolo[3,4-d]pyrimidin-3-
ylidene)indol-5-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H16N6O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-
22)12-6-9-5-10(23)3-4-11(9)20-12/h3-8,21,23H,1-2H3,(H2,17,18,19)/b14-12-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MTICIDWIKCANDD-OWBHPGMISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 17, 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 "308.13855916"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H16N6O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "308.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)N1C2=NC=NC(=C2C(=C3C=C4C=C(C=CC4=N3)O)N1)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)N1C2=NC=NC(=C2/C(=C/3\C=C4C=C(C=CC4=N3)O)/N1)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 { 997, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "308.13855916"
}
},
count {
heavy-atom 23,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}