PC-Compounds ::= {
{
id {
id cid 46882970
},
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,
47,
48,
49,
50,
51,
52,
53,
54
},
element {
cl,
o,
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,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28
},
aid2 {
29,
19,
11,
14,
19,
19,
24,
46,
7,
20,
48,
8,
20,
8,
49,
50,
10,
11,
12,
15,
13,
30,
31,
32,
33,
16,
34,
35,
14,
36,
37,
38,
39,
17,
18,
20,
40,
41,
21,
42,
22,
43,
23,
44,
23,
45,
47,
25,
26,
27,
51,
28,
52,
29,
53,
29,
54
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 11,
bottom 12,
below 15,
parity any,
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,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
conformers {
{
x {
{ 10965, 10, -3 },
{ 83669, 10, -4 },
{ 66349, 10, -4 },
{ 75009, 10, -4 },
{ 27743, 10, -4 },
{ 41756, 10, -4 },
{ 25664, 10, -4 },
{ 34324, 10, -4 },
{ 57688, 10, -4 },
{ 49028, 10, -4 },
{ 66349, 10, -4 },
{ 52688, 10, -4 },
{ 49028, 10, -4 },
{ 57688, 10, -4 },
{ 62688, 10, -4 },
{ 42688, 10, -4 },
{ 57688, 10, -4 },
{ 72688, 10, -4 },
{ 75009, 10, -4 },
{ 37688, 10, -4 },
{ 62688, 10, -4 },
{ 77688, 10, -4 },
{ 72688, 10, -4 },
{ 83669, 10, -4 },
{ 92329, 10, -4 },
{ 83669, 10, -4 },
{ 10099, 10, -3 },
{ 92329, 10, -4 },
{ 10099, 10, -3 },
{ 46908, 10, -4 },
{ 42922, 10, -4 },
{ 72454, 10, -4 },
{ 68469, 10, -4 },
{ 58514, 10, -4 },
{ 51612, 10, -4 },
{ 42922, 10, -4 },
{ 46908, 10, -4 },
{ 53703, 10, -4 },
{ 61674, 10, -4 },
{ 36862, 10, -4 },
{ 43765, 10, -4 },
{ 51488, 10, -4 },
{ 75788, 10, -4 },
{ 59588, 10, -4 },
{ 83888, 10, -4 },
{ 6964, 10, -3 },
{ 75788, 10, -4 },
{ 23594, 10, -4 },
{ 2, 10, 0 },
{ 34972, 10, -4 },
{ 92329, 10, -4 },
{ 783, 10, -2 },
{ 106359, 10, -4 },
{ 92329, 10, -4 }
},
y {
{ -44657, 10, -4 },
{ -9657, 10, -4 },
{ -9657, 10, -4 },
{ -24657, 10, -4 },
{ 23709, 10, -4 },
{ 31799, 10, -4 },
{ 33491, 10, -4 },
{ 38491, 10, -4 },
{ 5343, 10, -4 },
{ 343, 10, -4 },
{ 343, 10, -4 },
{ 14004, 10, -4 },
{ -9657, 10, -4 },
{ -14657, 10, -4 },
{ 14004, 10, -4 },
{ 14004, 10, -4 },
{ 22664, 10, -4 },
{ 14004, 10, -4 },
{ -14657, 10, -4 },
{ 22664, 10, -4 },
{ 31324, 10, -4 },
{ 22664, 10, -4 },
{ 31324, 10, -4 },
{ -29657, 10, -4 },
{ -24657, 10, -4 },
{ -39657, 10, -4 },
{ -29657, 10, -4 },
{ -44657, 10, -4 },
{ -39657, 10, -4 },
{ 6169, 10, -4 },
{ -733, 10, -4 },
{ -733, 10, -4 },
{ 6169, 10, -4 },
{ 16124, 10, -4 },
{ 20109, 10, -4 },
{ -858, 10, -3 },
{ -15483, 10, -4 },
{ -19406, 10, -4 },
{ -19406, 10, -4 },
{ 11883, 10, -4 },
{ 7898, 10, -4 },
{ 22664, 10, -4 },
{ 8634, 10, -4 },
{ 36694, 10, -4 },
{ 22664, 10, -4 },
{ -27757, 10, -4 },
{ 36694, 10, -4 },
{ 19102, 10, -4 },
{ 36012, 10, -4 },
{ 44657, 10, -4 },
{ -18457, 10, -4 },
{ -42757, 10, -4 },
{ -26557, 10, -4 },
{ -50857, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
15,
15,
17,
18,
21,
22,
24,
24,
25,
26,
27,
28
},
aid2 {
12,
17,
18,
21,
22,
23,
23,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 588, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
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 5
},
{
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 '00000371E07BA0000400000000000000000000000001000000003C60
80000000000000014000001E02180000000E0AC1182431C083E20000A802266270008200002107
0218A800386688882022C19391842008689602C8C8271080C00F80004000000000000000800000
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 "N-(4-chlorophenyl)-3-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethy
l]-3-phenyl-piperidine-1-carboxamide"
},
{
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 "N-(4-chlorophenyl)-3-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethy
l]-3-phenyl-1-piperidinecarboxamide"
},
{
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 "N-(4-chlorophenyl)-3-[2-(2,3-dihydro-1H-tetr
azol-5-yl)ethyl]-3-phenylpiperidine-1-carboxamide"
},
{
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 "N-(4-chlorophenyl)-3-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethy
l]-3-phenylpiperidine-1-carboxamide"
},
{
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 "N-(4-chlorophenyl)-3-[2-(2,3-dihydro-1H-1,2,3,4-tetrazol-5
-yl)ethyl]-3-phenyl-piperidine-1-carboxamide"
},
{
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 "N-(4-chlorophenyl)-3-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethy
l]-3-phenyl-piperidine-1-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H25ClN6O/c22-17-7-9-18(10-8-17)23-20(29)28-14-
4-12-21(15-28,16-5-2-1-3-6-16)13-11-19-24-26-27-25-19/h1-3,5-10,26-27H,4,11-15
H2,(H,23,29)(H,24,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DAHUROVPPIYTLI-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 52, 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 "412.1778371"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H25ClN6O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "412.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(CN(C1)C(=O)NC2=CC=C(C=C2)Cl)(CCC3=NNNN3)C4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(CN(C1)C(=O)NC2=CC=C(C=C2)Cl)(CCC3=NNNN3)C4=CC=CC=C4"
},
{
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 { 808, 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 "412.1778371"
}
},
count {
heavy-atom 29,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}