PC-Compounds ::= {
{
id {
id cid 46989688
},
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,
40,
41,
42,
43,
44,
45,
46
},
element {
n,
n,
n,
n,
n,
n,
n,
c,
c,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
17,
17,
18,
19,
20,
21,
21,
22,
22,
23,
23,
25,
25,
26,
27,
27,
27
},
aid2 {
8,
10,
32,
16,
19,
16,
20,
6,
24,
7,
24,
7,
46,
9,
28,
29,
12,
13,
11,
30,
31,
19,
20,
14,
33,
17,
34,
18,
24,
16,
21,
23,
18,
35,
36,
37,
38,
22,
39,
25,
27,
26,
40,
26,
41,
42,
43,
44,
45
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
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,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 62731, 10, -4 },
{ 46551, 10, -4 },
{ 59641, 10, -4 },
{ 49641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 4269, 10, -3 },
{ 40611, 10, -4 },
{ 54641, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 42881, 10, -4 },
{ 5135, 10, -3 },
{ 49081, 10, -4 },
{ 63285, 10, -4 }
},
y {
{ 2298, 10, -4 },
{ -27702, 10, -4 },
{ -27702, 10, -4 },
{ 48176, 10, -4 },
{ 48176, 10, -4 },
{ 57686, 10, -4 },
{ 57686, 10, -4 },
{ 12298, 10, -4 },
{ 17298, 10, -4 },
{ -2702, 10, -4 },
{ -12702, 10, -4 },
{ 27298, 10, -4 },
{ 12298, 10, -4 },
{ 32298, 10, -4 },
{ -42702, 10, -4 },
{ -32702, 10, -4 },
{ 17298, 10, -4 },
{ 27298, 10, -4 },
{ -17702, 10, -4 },
{ -17702, 10, -4 },
{ -47702, 10, -4 },
{ -57702, 10, -4 },
{ -47702, 10, -4 },
{ 42298, 10, -4 },
{ -62702, 10, -4 },
{ -57702, 10, -4 },
{ -62702, 10, -4 },
{ 18124, 10, -4 },
{ 11221, 10, -4 },
{ 3124, 10, -4 },
{ -3779, 10, -4 },
{ -802, 10, -4 },
{ 30398, 10, -4 },
{ 6098, 10, -4 },
{ 14198, 10, -4 },
{ 30398, 10, -4 },
{ -14602, 10, -4 },
{ -14602, 10, -4 },
{ -44602, 10, -4 },
{ -44602, 10, -4 },
{ -68902, 10, -4 },
{ -60802, 10, -4 },
{ -68072, 10, -4 },
{ -65802, 10, -4 },
{ -57333, 10, -4 },
{ 62702, 10, -4 }
},
style {
annotation {
aromatic,
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,
4,
4,
5,
5,
6,
9,
9,
11,
11,
12,
13,
14,
15,
15,
17,
21,
22,
23,
25
},
aid2 {
16,
19,
16,
20,
6,
24,
7,
24,
7,
12,
13,
19,
20,
14,
17,
18,
21,
23,
18,
22,
25,
26,
26
}
}
}
}
}
},
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 { 44, 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 6
},
{
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 6
},
{
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 '00000371E07B80000000000000000000000000000001600000003C60
8000000000000001F400001C00180000000C00C11B043F9096CA1000A2023267640082802B3100
A01DF8A02844988828A2C0D951842408688002C888271080400E00000200000000000000040000
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 "N-[[2-(m-tolyl)pyrimidin-5-yl]methyl]-1-[3-(2H-tetrazol-5-
yl)phenyl]methanamine"
},
{
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-[[2-(3-methylphenyl)-5-pyrimidinyl]methyl]-1-[3-(2H-tetr
azol-5-yl)phenyl]methanamine"
},
{
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 "N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-1-[3-(
2H-tetrazol-5-yl)phenyl]methanamine"
},
{
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 "N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-1-[3-(2H-tetr
azol-5-yl)phenyl]methanamine"
},
{
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-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-1-[3-(2H-1,2,
3,4-tetrazol-5-yl)phenyl]methanamine"
},
{
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-(m-tolyl)pyrimidin-5-yl]methyl-[3-(2H-tetrazol-5-yl)ben
zyl]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/C20H19N7/c1-14-4-2-6-17(8-14)19-22-12-16(13-23-19
)11-21-10-15-5-3-7-18(9-15)20-24-26-27-25-20/h2-9,12-13,21H,10-11H2,1H3,(H,24,
25,26,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KJJYWKADBJZSRL-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 { 23, 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 "357.17019364"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H19N7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "357.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC(=CC=C1)C2=NC=C(C=N2)CNCC3=CC(=CC=C3)C4=NNN=N4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC(=CC=C1)C2=NC=C(C=N2)CNCC3=CC(=CC=C3)C4=NNN=N4"
},
{
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 { 923, 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 "357.17019364"
}
},
count {
heavy-atom 27,
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
}
}
}