PC-Compounds ::= {
{
id {
id cid 3830
},
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
},
element {
o,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
10,
12,
12,
13,
14,
14,
15,
16
},
aid2 {
10,
16,
7,
9,
19,
8,
13,
20,
9,
15,
11,
13,
11,
15,
10,
17,
18,
9,
11,
12,
14,
21,
22,
16,
23,
24,
25
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 3675, 10, -3 },
{ 54873, 10, -4 },
{ 2809, 10, -3 },
{ 54873, 10, -4 },
{ 3675, 10, -3 },
{ 2809, 10, -3 },
{ 45411, 10, -4 },
{ 3675, 10, -3 },
{ 2809, 10, -3 },
{ 45411, 10, -4 },
{ 3618, 10, -3 },
{ 60709, 10, -4 },
{ 3309, 10, -3 },
{ 2809, 10, -3 },
{ 2309, 10, -3 },
{ 21984, 10, -4 },
{ 2597, 10, -3 },
{ 4212, 10, -3 },
{ 56799, 10, -4 },
{ 42077, 10, -4 },
{ 66909, 10, -4 },
{ 36734, 10, -4 },
{ 22721, 10, -4 },
{ 19446, 10, -4 }
},
y {
{ 20684, 10, -4 },
{ -194, 10, -4 },
{ -12147, 10, -4 },
{ -15194, 10, -4 },
{ -28242, 10, -4 },
{ -30194, 10, -4 },
{ 4806, 10, -4 },
{ -15194, 10, -4 },
{ -10194, 10, -4 },
{ 14806, 10, -4 },
{ -25194, 10, -4 },
{ 20684, 10, -4 },
{ -20194, 10, -4 },
{ 30194, 10, -4 },
{ -25194, 10, -4 },
{ 30194, 10, -4 },
{ 5882, 10, -4 },
{ -102, 10, -3 },
{ 2906, 10, -4 },
{ -6254, 10, -4 },
{ 18768, 10, -4 },
{ -20194, 10, -4 },
{ 3521, 10, -3 },
{ -28294, 10, -4 },
{ 3521, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
3,
3,
4,
4,
5,
5,
6,
6,
8,
8,
10,
12,
14
},
aid2 {
10,
16,
8,
13,
9,
15,
11,
13,
11,
15,
9,
11,
12,
14,
16
}
}
}
}
}
},
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 { 239, 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 5
},
{
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 2
},
{
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 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 "2021.10.14"
},
value binary '00000371C073A0000000000000000000000000000001624000002C00
0000000000005801FE00001E0010000000080CE1970635F4BEC99440A801AE73E40082882DB530
A009D9A1AE5CD88E6E32C4FD7B971D28ECC013D8A9A69811020000000000000000000000000000
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 "N-(2-furylmethyl)-7H-purin-6-amine"
},
{
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 "N-(2-furanylmethyl)-7H-purin-6-amine"
},
{
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 "N-(furan-2-ylmethyl)-7H-purin-6-amine"
},
{
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 "N-(furan-2-ylmethyl)-7H-purin-6-amine"
},
{
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 "N-(furan-2-ylmethyl)-7H-purin-6-amine"
},
{
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 "kinetin"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6
-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QANMHLXAZMSUEX-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 1, 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 "215.08070993"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C10H9N5O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "215.21"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=COC(=C1)CNC2=NC=NC3=C2NC=N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=COC(=C1)CNC2=NC=NC3=C2NC=N3"
},
{
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 { 796, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "215.08070993"
}
},
count {
heavy-atom 16,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}