PC-Compounds ::= {
{
id {
id cid 46882971
},
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,
55,
56,
57,
58
},
element {
cl,
o,
o,
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,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
23,
23,
24,
24,
25,
26,
26,
28,
28,
29,
29,
30,
30,
31,
31
},
aid2 {
32,
21,
22,
13,
16,
21,
21,
26,
49,
22,
27,
51,
9,
27,
54,
10,
27,
10,
57,
58,
12,
13,
14,
17,
15,
33,
34,
35,
36,
18,
37,
38,
16,
39,
40,
41,
42,
19,
20,
22,
43,
44,
23,
45,
24,
46,
25,
47,
25,
48,
50,
28,
29,
30,
52,
31,
53,
32,
55,
32,
56
},
order {
single,
double,
double,
single,
single,
single,
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 11,
above 12,
top 13,
bottom 14,
below 17,
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,
55,
56,
57,
58
},
conformers {
{
x {
{ 12465, 10, -3 },
{ 98669, 10, -4 },
{ 57688, 10, -4 },
{ 81349, 10, -4 },
{ 90009, 10, -4 },
{ 42688, 10, -4 },
{ 27743, 10, -4 },
{ 41756, 10, -4 },
{ 25664, 10, -4 },
{ 34324, 10, -4 },
{ 72688, 10, -4 },
{ 64028, 10, -4 },
{ 81349, 10, -4 },
{ 67688, 10, -4 },
{ 64028, 10, -4 },
{ 72688, 10, -4 },
{ 77688, 10, -4 },
{ 57688, 10, -4 },
{ 72688, 10, -4 },
{ 87688, 10, -4 },
{ 90009, 10, -4 },
{ 52688, 10, -4 },
{ 77688, 10, -4 },
{ 92688, 10, -4 },
{ 87688, 10, -4 },
{ 98669, 10, -4 },
{ 37688, 10, -4 },
{ 98669, 10, -4 },
{ 107329, 10, -4 },
{ 107329, 10, -4 },
{ 11599, 10, -3 },
{ 11599, 10, -3 },
{ 61908, 10, -4 },
{ 57922, 10, -4 },
{ 87454, 10, -4 },
{ 83469, 10, -4 },
{ 73514, 10, -4 },
{ 66612, 10, -4 },
{ 57922, 10, -4 },
{ 61908, 10, -4 },
{ 68703, 10, -4 },
{ 76674, 10, -4 },
{ 51862, 10, -4 },
{ 58765, 10, -4 },
{ 66488, 10, -4 },
{ 90788, 10, -4 },
{ 74588, 10, -4 },
{ 98888, 10, -4 },
{ 8464, 10, -3 },
{ 90788, 10, -4 },
{ 39588, 10, -4 },
{ 933, 10, -2 },
{ 107329, 10, -4 },
{ 23594, 10, -4 },
{ 107329, 10, -4 },
{ 121359, 10, -4 },
{ 2, 10, 0 },
{ 34972, 10, -4 }
},
y {
{ -48987, 10, -4 },
{ -13987, 10, -4 },
{ 26994, 10, -4 },
{ -13987, 10, -4 },
{ -28987, 10, -4 },
{ 18334, 10, -4 },
{ 28039, 10, -4 },
{ 36129, 10, -4 },
{ 37821, 10, -4 },
{ 42821, 10, -4 },
{ 1013, 10, -4 },
{ -3987, 10, -4 },
{ -3987, 10, -4 },
{ 9673, 10, -4 },
{ -13987, 10, -4 },
{ -18987, 10, -4 },
{ 9673, 10, -4 },
{ 9673, 10, -4 },
{ 18334, 10, -4 },
{ 9673, 10, -4 },
{ -18987, 10, -4 },
{ 18334, 10, -4 },
{ 26994, 10, -4 },
{ 18334, 10, -4 },
{ 26994, 10, -4 },
{ -33987, 10, -4 },
{ 26994, 10, -4 },
{ -43987, 10, -4 },
{ -28987, 10, -4 },
{ -48987, 10, -4 },
{ -33987, 10, -4 },
{ -43987, 10, -4 },
{ 1839, 10, -4 },
{ -5063, 10, -4 },
{ -5063, 10, -4 },
{ 1839, 10, -4 },
{ 11794, 10, -4 },
{ 15779, 10, -4 },
{ -1291, 10, -3 },
{ -19813, 10, -4 },
{ -23736, 10, -4 },
{ -23736, 10, -4 },
{ 7553, 10, -4 },
{ 3568, 10, -4 },
{ 18334, 10, -4 },
{ 4304, 10, -4 },
{ 32363, 10, -4 },
{ 18334, 10, -4 },
{ -32087, 10, -4 },
{ 32363, 10, -4 },
{ 12964, 10, -4 },
{ -47087, 10, -4 },
{ -22787, 10, -4 },
{ 23432, 10, -4 },
{ -55187, 10, -4 },
{ -30887, 10, -4 },
{ 40342, 10, -4 },
{ 48987, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
17,
17,
19,
20,
23,
24,
26,
26,
28,
29,
30,
31
},
aid2 {
14,
19,
20,
23,
24,
25,
25,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
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 { 692, 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 5
},
{
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 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 "2021.05.07"
},
value binary '00000371E07BB0000400000000000000000000000001000000003C60
80000000000000014000001E02180000000E0AC1982431C083E20000A802255270008200002107
020DA801086688882032C19B91842008789702C8C8271889C08F80004000000000000000800000
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-[3-(2,3-dihydro-1H-tetrazol-5-ylamino
)-3-oxo-propyl]-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-[3-(2,3-dihydro-1H-tetrazol-5-ylamino
)-3-oxopropyl]-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-[3-(2,3-dihydro-1H-tetr
azol-5-ylamino)-3-oxopropyl]-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-[3-(2,3-dihydro-1H-tetrazol-5-ylamino
)-3-oxopropyl]-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-[3-(2,3-dihydro-1H-1,2,3,4-tetrazol-5
-ylamino)-3-oxidanylidene-propyl]-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-[3-(2,3-dihydro-1H-tetrazol-5-ylamino
)-3-keto-propyl]-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/C22H26ClN7O2/c23-17-7-9-18(10-8-17)24-21(32)30-14
-4-12-22(15-30,16-5-2-1-3-6-16)13-11-19(31)25-20-26-28-29-27-20/h1-3,5-10,28-2
9H,4,11-15H2,(H,24,32)(H2,25,26,27,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PKPQLLBQJIRCMS-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 { 43, 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 "455.1836508"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H26ClN7O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "455.9"
},
{
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)(CCC(=O)NC3=NNNN3)C4=CC=C
C=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)(CCC(=O)NC3=NNNN3)C4=CC=C
C=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 { 11, 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 "455.1836508"
}
},
count {
heavy-atom 32,
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
}
}
}