PC-Compounds ::= {
{
id {
id cid 67929958
},
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,
1,
2,
2,
3,
3,
4,
4,
6,
6,
7,
7,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
17
},
aid2 {
4,
5,
18,
5,
6,
5,
7,
9,
10,
8,
11,
8,
12,
19,
13,
20,
14,
21,
22,
23,
24,
16,
25,
15,
26,
15,
27,
28,
17,
29,
30,
31,
32
},
order {
single,
single,
single,
double,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 12,
ltop 7,
lbottom 25,
right 16,
rtop 17,
rbottom 29,
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
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 3732, 10, -3 },
{ 85991, 10, -4 },
{ 71962, 10, -4 },
{ 5755, 10, -3 },
{ 5135, 10, -3 },
{ 4515, 10, -3 },
{ 3403, 10, -3 },
{ 100021, 10, -4 },
{ 85991, 10, -4 },
{ 100021, 10, -4 },
{ 2, 10, 0 },
{ 31569, 10, -4 },
{ 25369, 10, -4 },
{ 19169, 10, -4 }
},
y {
{ -119, 10, -2 },
{ 31, 10, -2 },
{ -119, 10, -2 },
{ -69, 10, -2 },
{ -69, 10, -2 },
{ 81, 10, -2 },
{ -69, 10, -2 },
{ 31, 10, -2 },
{ -119, 10, -2 },
{ 31, 10, -2 },
{ 181, 10, -2 },
{ -119, 10, -2 },
{ -69, 10, -2 },
{ 81, 10, -2 },
{ 31, 10, -2 },
{ -69, 10, -2 },
{ 31, 10, -2 },
{ -181, 10, -2 },
{ 62, 10, -2 },
{ -181, 10, -2 },
{ 62, 10, -2 },
{ 181, 10, -2 },
{ 243, 10, -2 },
{ 181, 10, -2 },
{ -181, 10, -2 },
{ -1, 10, 0 },
{ 143, 10, -2 },
{ 62, 10, -2 },
{ -1, 10, 0 },
{ 31, 10, -2 },
{ 93, 10, -2 },
{ 31, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
4,
4,
6,
7,
9,
10,
13,
14
},
aid2 {
5,
6,
5,
7,
9,
10,
8,
8,
13,
14,
15,
15
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 246, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371C07300000000000000000000000000000000000000003C40
0000000000000001C000001C0010000000080881160033D096C81000A001246264008280292102
A0099820306498882822C0D9D184240868900248C8271000000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-methyl-N-phenyl-6-[(Z)-prop-1-enyl]pyrimidin-2-amine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-methyl-N-phenyl-6-[(Z)-prop-1-enyl]-2-pyrimidinamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-methyl-N-phenyl-6-[(Z)-prop-1-enyl]pyrimid
in-2-amine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-methyl-N-phenyl-6-[(Z)-prop-1-enyl]pyrimidin-2-amine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-methyl-N-phenyl-6-[(Z)-prop-1-enyl]pyrimidin-2-amine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[4-methyl-6-[(Z)-prop-1-enyl]pyrimidin-2-yl]-phenyl-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C14H15N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-
4-6-9-12/h3-10H,1-2H3,(H,15,16,17)/b7-3-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NSGCDSTYYSDETE-CLTKARDFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 35, 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 "225.126597491"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C14H15N3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "225.29"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC=CC1=NC(=NC(=C1)C)NC2=CC=CC=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C/C=C\C1=NC(=NC(=C1)C)NC2=CC=CC=C2"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 378, 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 "225.126597491"
}
},
count {
heavy-atom 17,
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
}
}
}