PC-Compounds ::= {
{
id {
id cid 69608220
},
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
},
element {
i,
n,
n,
n,
n,
n,
c,
c,
c,
c,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
23,
24
},
aid2 {
22,
7,
8,
27,
8,
9,
12,
20,
31,
20,
24,
23,
24,
9,
11,
10,
14,
13,
25,
26,
12,
28,
15,
16,
17,
15,
29,
30,
18,
32,
19,
33,
21,
34,
21,
35,
22,
36,
23,
37,
38
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
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,
33,
34,
35,
36,
37,
38
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 81424, 10, -4 },
{ 81424, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 8726, 10, -3 },
{ 71962, 10, -4 },
{ 9726, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 10226, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 9726, 10, -3 },
{ 11226, 10, -3 },
{ 10226, 10, -3 },
{ 11726, 10, -3 },
{ 3732, 10, -3 },
{ 11226, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 103086, 10, -4 },
{ 96183, 10, -4 },
{ 8335, 10, -3 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 49272, 10, -4 },
{ 45981, 10, -4 },
{ 9106, 10, -3 },
{ 11536, 10, -3 },
{ 9916, 10, -3 },
{ 12346, 10, -3 },
{ 11536, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 }
},
y {
{ 2299, 10, -3 },
{ 11038, 10, -4 },
{ -5057, 10, -4 },
{ 1299, 10, -3 },
{ -201, 10, -3 },
{ -201, 10, -3 },
{ 799, 10, -3 },
{ 299, 10, -3 },
{ -201, 10, -3 },
{ 299, 10, -3 },
{ 1299, 10, -3 },
{ 799, 10, -3 },
{ -567, 10, -3 },
{ -701, 10, -3 },
{ -201, 10, -3 },
{ -1433, 10, -3 },
{ -567, 10, -3 },
{ -2299, 10, -3 },
{ -1433, 10, -3 },
{ 799, 10, -3 },
{ -2299, 10, -3 },
{ 1299, 10, -3 },
{ 799, 10, -3 },
{ -701, 10, -3 },
{ 5111, 10, -4 },
{ 9096, 10, -4 },
{ 16931, 10, -4 },
{ 1919, 10, -3 },
{ -1321, 10, -3 },
{ -511, 10, -3 },
{ 1919, 10, -3 },
{ -1433, 10, -3 },
{ -301, 10, -4 },
{ -2836, 10, -3 },
{ -1433, 10, -3 },
{ -2836, 10, -3 },
{ 1109, 10, -3 },
{ -1321, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
5,
5,
6,
6,
7,
7,
9,
11,
12,
13,
13,
14,
16,
17,
18,
19,
20,
22
},
aid2 {
7,
8,
8,
9,
20,
24,
23,
24,
9,
11,
14,
12,
15,
16,
17,
15,
18,
19,
21,
21,
22,
23
}
}
}
}
}
},
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 { 403, 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 4
},
{
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 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 '00000371C07B80000002000000000000000000000001600000003C60
8000000000005801FC00001C00300000000C08C31F043DF0B6C99000A0033667640082802DB112
A009D9203874988868E2C0D9D1942408689002C8C8271080800E00008000040000200001000008
000040000000000000'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 "2-benzyl-N-(5-iodopyrimidin-4-yl)-3H-benzimidazol-5-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-(5-iodo-4-pyrimidinyl)-2-(phenylmethyl)-3H-benzimidazol-
5-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 "2-benzyl-N-(5-iodopyrimidin-4-yl)-3H-benzimi
dazol-5-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 "2-benzyl-N-(5-iodopyrimidin-4-yl)-3H-benzimidazol-5-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-(5-iodanylpyrimidin-4-yl)-2-(phenylmethyl)-3H-benzimidaz
ol-5-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 "(2-benzyl-3H-benzimidazol-5-yl)-(5-iodopyrimidin-4-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/C18H14IN5/c19-14-10-20-11-21-18(14)22-13-6-7-15-1
6(9-13)24-17(23-15)8-12-4-2-1-3-5-12/h1-7,9-11H,8H2,(H,23,24)(H,20,21,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QVMRLBXXYNHWBF-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 { 43, 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 "427.02939"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H14IN5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "427.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)CC2=NC3=C(N2)C=C(C=C3)NC4=NC=NC=C4I"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)CC2=NC3=C(N2)C=C(C=C3)NC4=NC=NC=C4I"
},
{
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 { 665, 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 "427.02939"
}
},
count {
heavy-atom 24,
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
}
}
}