PC-Compounds ::= {
{
id {
id cid 46987867
},
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
},
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,
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,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
17,
19,
19,
20,
21,
22,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
9,
11,
35,
18,
20,
18,
21,
6,
16,
7,
16,
7,
45,
9,
10,
27,
28,
29,
30,
16,
31,
32,
12,
33,
34,
20,
21,
17,
18,
19,
15,
17,
23,
22,
24,
36,
22,
37,
38,
39,
40,
25,
41,
26,
42,
26,
43,
44
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
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,
39,
40,
41,
42,
43,
44,
45
},
conformers {
{
x {
{ 76634, 10, -4 },
{ 102615, 10, -4 },
{ 111275, 10, -4 },
{ 32857, 10, -4 },
{ 40948, 10, -4 },
{ 26166, 10, -4 },
{ 31166, 10, -4 },
{ 59313, 10, -4 },
{ 67974, 10, -4 },
{ 50653, 10, -4 },
{ 85294, 10, -4 },
{ 93954, 10, -4 },
{ 119935, 10, -4 },
{ 137256, 10, -4 },
{ 137256, 10, -4 },
{ 41993, 10, -4 },
{ 128595, 10, -4 },
{ 111275, 10, -4 },
{ 119935, 10, -4 },
{ 93954, 10, -4 },
{ 102615, 10, -4 },
{ 128595, 10, -4 },
{ 146195, 10, -4 },
{ 146195, 10, -4 },
{ 155256, 10, -4 },
{ 155256, 10, -4 },
{ 63299, 10, -4 },
{ 55328, 10, -4 },
{ 63988, 10, -4 },
{ 71959, 10, -4 },
{ 46668, 10, -4 },
{ 54638, 10, -4 },
{ 81309, 10, -4 },
{ 89279, 10, -4 },
{ 76634, 10, -4 },
{ 128595, 10, -4 },
{ 114566, 10, -4 },
{ 88585, 10, -4 },
{ 102615, 10, -4 },
{ 128595, 10, -4 },
{ 146123, 10, -4 },
{ 146123, 10, -4 },
{ 160613, 10, -4 },
{ 160613, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -12673, 10, -4 },
{ 2327, 10, -4 },
{ -12673, 10, -4 },
{ -16741, 10, -4 },
{ -2728, 10, -4 },
{ -9309, 10, -4 },
{ -649, 10, -4 },
{ -12673, 10, -4 },
{ -17673, 10, -4 },
{ -17673, 10, -4 },
{ -17673, 10, -4 },
{ -12673, 10, -4 },
{ 2327, 10, -4 },
{ 2327, 10, -4 },
{ 12327, 10, -4 },
{ -12673, 10, -4 },
{ -2673, 10, -4 },
{ -2673, 10, -4 },
{ 12327, 10, -4 },
{ -2673, 10, -4 },
{ -17673, 10, -4 },
{ 17327, 10, -4 },
{ -302, 10, -3 },
{ 17673, 10, -4 },
{ 2119, 10, -4 },
{ 12535, 10, -4 },
{ -7924, 10, -4 },
{ -7924, 10, -4 },
{ -22423, 10, -4 },
{ -22423, 10, -4 },
{ -22423, 10, -4 },
{ -22423, 10, -4 },
{ -22423, 10, -4 },
{ -22423, 10, -4 },
{ -6473, 10, -4 },
{ -8873, 10, -4 },
{ 15427, 10, -4 },
{ 427, 10, -4 },
{ -23873, 10, -4 },
{ 23527, 10, -4 },
{ -922, 10, -3 },
{ 23873, 10, -4 },
{ -1002, 10, -4 },
{ 15656, 10, -4 },
{ -9957, 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
},
aid1 {
2,
2,
3,
3,
4,
4,
5,
5,
6,
12,
12,
13,
13,
14,
14,
14,
15,
15,
19,
23,
24,
25
},
aid2 {
18,
20,
18,
21,
6,
16,
7,
16,
7,
20,
21,
17,
19,
15,
17,
23,
22,
24,
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 { 413, 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 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 7
},
{
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
80000000000000C1F400001C00180000000C00C11B043D90D6CA1000A2023267640082802B3100
A01DF8A03844988828A2C0D951842408689002C888271080C00EC0000200001000008000040000
200000000000000000'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-(2-naphthyl)pyrimidin-5-yl]methyl]-3-(2H-tetrazol-5-
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 "2021.10.14"
},
value sval "N-[[2-(2-naphthalenyl)-5-pyrimidinyl]methyl]-3-(2H-tetrazo
l-5-yl)-1-propanamine"
},
{
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-naphthalen-2-ylpyrimidin-5-yl)methyl]-3-(2
H-tetrazol-5-yl)propan-1-amine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(2-naphthalen-2-ylpyrimidin-5-yl)methyl]-3-(2H-tetrazol
-5-yl)propan-1-amine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[(2-naphthalen-2-ylpyrimidin-5-yl)methyl]-3-(2H-1,2,3,4-
tetrazol-5-yl)propan-1-amine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[2-(2-naphthyl)pyrimidin-5-yl]methyl-[3-(2H-tetrazol-5-yl)
propyl]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/C19H19N7/c1-2-5-16-10-17(8-7-15(16)4-1)19-21-12-1
4(13-22-19)11-20-9-3-6-18-23-25-26-24-18/h1-2,4-5,7-8,10,12-13,20H,3,6,9,11H2,
(H,23,24,25,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IVEKCUYEKKMFHM-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 { 24, 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 "345.17019364"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H19N7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "345.4"
},
{
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=C2C=C(C=CC2=C1)C3=NC=C(C=N3)CNCCCC4=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 "C1=CC=C2C=C(C=CC2=C1)C3=NC=C(C=N3)CNCCCC4=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 "345.17019364"
}
},
count {
heavy-atom 26,
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
}
}
}