PC-Compounds ::= {
{
id {
id cid 449093
},
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
},
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
8,
10,
10,
12,
12,
13,
13,
14,
15,
15,
15,
16
},
aid2 {
13,
29,
8,
9,
19,
7,
14,
21,
9,
16,
11,
14,
11,
16,
9,
11,
10,
17,
18,
12,
20,
13,
15,
22,
23,
24,
25,
26,
27,
28
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 10,
ltop 8,
lbottom 20,
right 12,
rtop 15,
rbottom 13,
parity opposite,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 64103, 10, -4 },
{ 3732, 10, -3 },
{ 64103, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 69939, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 66029, 10, -4 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 76139, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 31951, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 294, 10, -2 },
{ -56, 10, -2 },
{ -17553, 10, -4 },
{ -206, 10, -2 },
{ -33647, 10, -4 },
{ -356, 10, -2 },
{ -206, 10, -2 },
{ -6, 10, -2 },
{ -156, 10, -2 },
{ 94, 10, -2 },
{ -306, 10, -2 },
{ 144, 10, -2 },
{ 244, 10, -2 },
{ -256, 10, -2 },
{ 94, 10, -2 },
{ -306, 10, -2 },
{ 477, 10, -4 },
{ -6426, 10, -4 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ -1166, 10, -3 },
{ 23323, 10, -4 },
{ 30226, 10, -4 },
{ -256, 10, -2 },
{ 14769, 10, -4 },
{ 63, 10, -2 },
{ 4031, 10, -4 },
{ -337, 10, -2 },
{ 356, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
5,
5,
6,
6,
7,
7
},
aid2 {
7,
14,
9,
16,
11,
14,
11,
16,
9,
11
}
}
}
}
}
},
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 { 258, 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 3
},
{
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 4
},
{
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 '00000371C073A0000000000000000000000000000001600000002C00
0000000000005801F800001E00100800000C08E1970607F0BEC99200A0032663640080802D9110
A00159A0285410805C00404940145408081002C010200000000000000000000000000000000000
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 "(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol"
},
{
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 "(E)-2-methyl-4-(7H-purin-6-ylamino)-2-buten-1-ol"
},
{
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 "(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-
1-ol"
},
{
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 "(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol"
},
{
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 "(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol"
},
{
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 "(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-
14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UZKQTCBAMSWPJD-FARCUNLSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 7, 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 "219.11201006"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C10H13N5O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "219.24"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=CCNC1=NC=NC2=C1NC=N2)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO"
},
{
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 { 867, 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 "219.11201006"
}
},
count {
heavy-atom 16,
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
}
}
}