PC-Compounds ::= {
{
id {
id cid 70655910
},
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 {
br,
n,
n,
n,
n,
n,
n,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
12,
12,
14,
15,
15,
15,
17,
17,
17,
18,
18,
19,
19,
19,
20
},
aid2 {
13,
11,
13,
26,
11,
12,
14,
16,
16,
20,
15,
35,
36,
37,
38,
39,
9,
10,
11,
21,
10,
22,
23,
24,
25,
13,
14,
18,
16,
17,
27,
19,
28,
29,
20,
30,
31,
32,
33,
34
},
order {
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 6,
top 17,
bottom 16,
below 27,
parity counterclockwise,
type tetrahedral
}
},
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 {
{ 47478, 10, -4 },
{ 30266, 10, -4 },
{ 31957, 10, -4 },
{ 58413, 10, -4 },
{ 67073, 10, -4 },
{ 84394, 10, -4 },
{ 44882, 10, -4 },
{ 1532, 10, -3 },
{ 723, 10, -3 },
{ 6185, 10, -4 },
{ 25266, 10, -4 },
{ 41092, 10, -4 },
{ 40047, 10, -4 },
{ 49753, 10, -4 },
{ 75733, 10, -4 },
{ 67073, 10, -4 },
{ 75733, 10, -4 },
{ 49753, 10, -4 },
{ 84394, 10, -4 },
{ 58413, 10, -4 },
{ 1629, 10, -3 },
{ 9948, 10, -4 },
{ 127, 10, -3 },
{ 0, 10, 0 },
{ 7685, 10, -4 },
{ 27744, 10, -4 },
{ 81103, 10, -4 },
{ 69628, 10, -4 },
{ 73613, 10, -4 },
{ 44383, 10, -4 },
{ 81294, 10, -4 },
{ 89763, 10, -4 },
{ 87494, 10, -4 },
{ 58413, 10, -4 },
{ 89763, 10, -4 },
{ 84394, 10, -4 },
{ 50251, 10, -4 },
{ 39512, 10, -4 },
{ 44882, 10, -4 }
},
y {
{ 3733, 10, -4 },
{ 8345, 10, -4 },
{ 24437, 10, -4 },
{ 20369, 10, -4 },
{ 35369, 10, -4 },
{ 25369, 10, -4 },
{ 72769, 10, -4 },
{ 18051, 10, -4 },
{ 23928, 10, -4 },
{ 13983, 10, -4 },
{ 17005, 10, -4 },
{ 20369, 10, -4 },
{ 10424, 10, -4 },
{ 25369, 10, -4 },
{ 20369, 10, -4 },
{ 25369, 10, -4 },
{ 10369, 10, -4 },
{ 35369, 10, -4 },
{ 5369, 10, -4 },
{ 40369, 10, -4 },
{ 11927, 10, -4 },
{ 29501, 10, -4 },
{ 25637, 10, -4 },
{ 13551, 10, -4 },
{ 7967, 10, -4 },
{ 2681, 10, -4 },
{ 17269, 10, -4 },
{ 11446, 10, -4 },
{ 4543, 10, -4 },
{ 38469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 10739, 10, -4 },
{ 46569, 10, -4 },
{ 22269, 10, -4 },
{ 31569, 10, -4 },
{ 75869, 10, -4 },
{ 75869, 10, -4 },
{ 66569, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic
},
aid1 {
2,
2,
3,
3,
4,
4,
5,
5,
12,
14,
15,
18
},
aid2 {
11,
13,
11,
12,
14,
16,
16,
20,
13,
18,
6,
20
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 311, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 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 "2021.05.07"
},
value binary '00000371E07380000010000000000000000018000001600000002C00
0000000000000001E000001C00500000013D28C117043F9096C99000A0013667640082802DB112
A409D9A03874B88868A2C0D8C1942408689002C8C8361000000000000000000000000000000000
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 "ammonia;(1S)-1-[4-(5-bromo-2-cyclopropyl-1H-imidazol-4-yl)
pyrimidin-2-yl]propan-1-amine"
},
{
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 "ammonia;(1S)-1-[4-(5-bromo-2-cyclopropyl-1H-imidazol-4-yl)
-2-pyrimidinyl]-1-propanamine"
},
{
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 "azane;(1S)-1-[4-(5-bromo-2-cyclopropyl-1H-im
idazol-4-yl)pyrimidin-2-yl]propan-1-amine"
},
{
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 "azane;(1S)-1-[4-(5-bromo-2-cyclopropyl-1H-imidazol-4-yl)py
rimidin-2-yl]propan-1-amine"
},
{
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 "azane;(1S)-1-[4-(5-bromanyl-2-cyclopropyl-1H-imidazol-4-yl
)pyrimidin-2-yl]propan-1-amine"
},
{
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 "ammonia;[(1S)-1-[4-(5-bromo-2-cyclopropyl-1H-imidazol-4-yl
)pyrimidin-2-yl]propyl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C13H16BrN5.H3N/c1-2-8(15)13-16-6-5-9(17-13)10-11(
14)19-12(18-10)7-3-4-7;/h5-8H,2-4,15H2,1H3,(H,18,19);1H3/t8-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AQIGRYXTYSYCBB-QRPNPIFTSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "338.08546"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H19BrN6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "339.23"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C1=NC=CC(=N1)C2=C(NC(=N2)C3CC3)Br)N.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@@H](C1=NC=CC(=N1)C2=C(NC(=N2)C3CC3)Br)N.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 { 815, 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 "338.08546"
}
},
count {
heavy-atom 20,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}