PC-Compounds ::= {
{
id {
id cid 66490026
},
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
},
element {
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
9,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17
},
aid2 {
8,
10,
9,
10,
10,
12,
27,
5,
6,
18,
19,
7,
20,
21,
8,
22,
23,
8,
9,
11,
24,
25,
26,
13,
14,
15,
28,
16,
29,
17,
30,
17,
31,
32
},
order {
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
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,
26,
27,
28,
29,
30,
31,
32
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 8726, 10, -3 },
{ 81424, 10, -4 },
{ 81424, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 91868, 10, -4 },
{ 91868, 10, -4 },
{ 86798, 10, -4 },
{ 78913, 10, -4 },
{ 78913, 10, -4 },
{ 86798, 10, -4 },
{ 69501, 10, -4 },
{ 63301, 10, -4 },
{ 57101, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ -119, 10, -2 },
{ 31, 10, -2 },
{ -119, 10, -2 },
{ -19, 10, -2 },
{ 6147, 10, -4 },
{ -9947, 10, -4 },
{ 31, 10, -2 },
{ -69, 10, -2 },
{ 81, 10, -2 },
{ -69, 10, -2 },
{ 181, 10, -2 },
{ -69, 10, -2 },
{ -119, 10, -2 },
{ 31, 10, -2 },
{ -69, 10, -2 },
{ 81, 10, -2 },
{ 31, 10, -2 },
{ -6047, 10, -4 },
{ 2247, 10, -4 },
{ 924, 10, -3 },
{ 11816, 10, -4 },
{ -15616, 10, -4 },
{ -1304, 10, -3 },
{ 181, 10, -2 },
{ 243, 10, -2 },
{ 181, 10, -2 },
{ -181, 10, -2 },
{ -181, 10, -2 },
{ 62, 10, -2 },
{ -1, 10, 0 },
{ 143, 10, -2 },
{ 62, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
2,
2,
7,
7,
12,
12,
13,
14,
15,
16
},
aid2 {
8,
10,
9,
10,
8,
9,
13,
14,
15,
16,
17,
17
}
}
}
}
}
},
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 { 25, 10, 1 }
},
{
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 3
},
{
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 1
},
{
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 2
},
{
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 '00000371C07300000000000000000000000000000001800000003C40
0000000000005801C000001C00100000000C08811E0033D096C81000A003246264008280292102
A0099820306498882822C0D9D184240868900248C8271080000E00000000000000000000000000
000000000001000000'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 "4-methyl-N-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-
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 "4-methyl-N-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-
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 "4-methyl-N-phenyl-6,7-dihydro-5H-cyclopenta[
d]pyrimidin-2-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 "4-methyl-N-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-
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 "4-methyl-N-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-
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 "(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-phen
yl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C14H15N3/c1-10-12-8-5-9-13(12)17-14(15-10)16-11-6
-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,15,16,17)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PUYQVNVUPGOGCT-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 { 32, 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 "225.126597491"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C14H15N3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "225.29"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C2CCCC2=NC(=N1)NC3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C2CCCC2=NC(=N1)NC3=CC=CC=C3"
},
{
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 { 378, 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 "225.126597491"
}
},
count {
heavy-atom 17,
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
}
}
}