PC-Compounds ::= {
{
id {
id cid 9938402
},
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,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83
},
element {
cl,
o,
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,
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,
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,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
23,
23,
24,
25,
25,
25,
26,
27,
27,
28,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
34,
35,
36,
36,
37,
37,
38,
38,
39,
39,
41,
41,
42
},
aid2 {
40,
22,
28,
17,
18,
22,
6,
16,
24,
26,
23,
28,
68,
24,
26,
29,
34,
73,
11,
12,
13,
16,
14,
15,
43,
17,
44,
45,
18,
46,
47,
19,
48,
49,
20,
50,
51,
52,
53,
54,
55,
56,
57,
21,
58,
59,
21,
60,
61,
62,
63,
23,
25,
64,
65,
27,
66,
67,
69,
31,
32,
29,
30,
70,
33,
71,
72,
36,
74,
37,
75,
35,
38,
35,
76,
77,
39,
40,
78,
40,
79,
41,
80,
42,
81,
42,
82,
83
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 23,
above 7,
top 22,
bottom 25,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 9,
top 28,
bottom 30,
below 70,
parity clockwise,
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,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83
},
conformers {
{
x {
{ 38, 10, -1 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 107282, 10, -4 },
{ 97337, 10, -4 },
{ 63981, 10, -4 },
{ 103918, 10, -4 },
{ 55321, 10, -4 },
{ 107282, 10, -4 },
{ 117282, 10, -4 },
{ 98622, 10, -4 },
{ 107282, 10, -4 },
{ 122282, 10, -4 },
{ 122282, 10, -4 },
{ 112282, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 132282, 10, -4 },
{ 132282, 10, -4 },
{ 137282, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 111349, 10, -4 },
{ 72641, 10, -4 },
{ 95258, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 4666, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 123482, 10, -4 },
{ 102607, 10, -4 },
{ 94637, 10, -4 },
{ 109403, 10, -4 },
{ 113388, 10, -4 },
{ 123359, 10, -4 },
{ 116456, 10, -4 },
{ 116456, 10, -4 },
{ 123359, 10, -4 },
{ 117032, 10, -4 },
{ 117032, 10, -4 },
{ 87841, 10, -4 },
{ 83856, 10, -4 },
{ 94637, 10, -4 },
{ 102607, 10, -4 },
{ 138108, 10, -4 },
{ 131206, 10, -4 },
{ 131206, 10, -4 },
{ 138108, 10, -4 },
{ 142032, 10, -4 },
{ 142032, 10, -4 },
{ 67272, 10, -4 },
{ 117414, 10, -4 },
{ 78747, 10, -4 },
{ 74762, 10, -4 },
{ 58612, 10, -4 },
{ 89594, 10, -4 },
{ 6069, 10, -3 },
{ 50646, 10, -4 },
{ 42675, 10, -4 },
{ 6069, 10, -3 },
{ 55321, 10, -4 },
{ 6935, 10, -3 },
{ 42675, 10, -4 },
{ 50646, 10, -4 },
{ 41291, 10, -4 },
{ 55321, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ 261, 10, -2 },
{ -189, 10, -2 },
{ -239, 10, -2 },
{ -39, 10, -2 },
{ 2342, 10, -3 },
{ 24465, 10, -4 },
{ -89, 10, -2 },
{ 39247, 10, -4 },
{ -339, 10, -2 },
{ 61, 10, -2 },
{ 61, 10, -2 },
{ 111, 10, -2 },
{ -39, 10, -2 },
{ 1476, 10, -3 },
{ -2561, 10, -4 },
{ 1476, 10, -3 },
{ 61, 10, -2 },
{ -89, 10, -2 },
{ 1476, 10, -3 },
{ -2561, 10, -4 },
{ 61, 10, -2 },
{ -89, 10, -2 },
{ -39, 10, -2 },
{ 32556, 10, -4 },
{ 61, 10, -2 },
{ 34247, 10, -4 },
{ 111, 10, -2 },
{ -189, 10, -2 },
{ -239, 10, -2 },
{ -189, 10, -2 },
{ 61, 10, -2 },
{ 211, 10, -2 },
{ -239, 10, -2 },
{ -389, 10, -2 },
{ -339, 10, -2 },
{ 111, 10, -2 },
{ 261, 10, -2 },
{ -18554, 10, -4 },
{ -39247, 10, -4 },
{ 211, 10, -2 },
{ -23692, 10, -4 },
{ -34108, 10, -4 },
{ 61, 10, -2 },
{ 15849, 10, -4 },
{ 15849, 10, -4 },
{ -9726, 10, -4 },
{ -2824, 10, -4 },
{ 20866, 10, -4 },
{ 1688, 10, -3 },
{ -4681, 10, -4 },
{ -8666, 10, -4 },
{ 10775, 10, -4 },
{ 18745, 10, -4 },
{ 11926, 10, -4 },
{ 5023, 10, -4 },
{ -1365, 10, -3 },
{ -1365, 10, -3 },
{ 1688, 10, -3 },
{ 20866, 10, -4 },
{ -8666, 10, -4 },
{ -4681, 10, -4 },
{ 2114, 10, -4 },
{ 10085, 10, -4 },
{ -8, 10, -2 },
{ 33845, 10, -4 },
{ 5023, 10, -4 },
{ 11926, 10, -4 },
{ -58, 10, -2 },
{ 36769, 10, -4 },
{ -27, 10, -1 },
{ -14151, 10, -4 },
{ -14151, 10, -4 },
{ -37, 10, -1 },
{ -1, 10, -2 },
{ 242, 10, -2 },
{ -4365, 10, -3 },
{ -4365, 10, -3 },
{ 8, 10, -1 },
{ 323, 10, -2 },
{ -12354, 10, -4 },
{ -45446, 10, -4 },
{ -20572, 10, -4 },
{ -37229, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
8,
8,
23,
27,
27,
29,
31,
32,
33,
33,
35,
36,
37,
38,
39,
41
},
aid2 {
6,
24,
26,
24,
26,
7,
31,
32,
28,
36,
37,
35,
38,
39,
40,
40,
41,
42,
42
}
}
}
}
}
},
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 { 899, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 8
},
{
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 '00000371F07FB0000400000000000000000000000001600000003C78
C1020000000000B1D000001E02180000000F2AC19824351087C81000AA022153340092000B3085
801DC881880688886832819B319420086896028888071888C08F84000000001000000800000000
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 "(3R)-N-[(1R)-1-[(4-chlorophenyl)methyl]-2-[4-cyclohexyl-4-
(1,2,4-triazol-1-ylmethyl)-1-piperidyl]-2-oxo-ethyl]-1,2,3,4-tetrahydroisoquin
oline-3-carboxamide"
},
{
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 "(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-t
riazol-1-ylmethyl)-1-piperidinyl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquino
line-3-carboxamide"
},
{
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 "(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-
cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3
,4-tetrahydroisoquinoline-3-carboxamide"
},
{
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 "(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-t
riazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquino
line-3-carboxamide"
},
{
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 "(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-t
riazol-1-ylmethyl)piperidin-1-yl]-1-oxidanylidene-propan-2-yl]-1,2,3,4-tetrahy
droisoquinoline-3-carboxamide"
},
{
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 "(3R)-N-[(1R)-1-(4-chlorobenzyl)-2-[4-cyclohexyl-4-(1,2,4-t
riazol-1-ylmethyl)piperidino]-2-keto-ethyl]-1,2,3,4-tetrahydroisoquinoline-3-c
arboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31
(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-
37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/
t29-,30-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HLCHESOMJVGDSJ-LOYHVIPDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 59, 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 "588.2979523"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C33H41ClN6O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "589.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCC(CC1)C2(CCN(CC2)C(=O)C(CC3=CC=C(C=C3)Cl)NC(=O)C4CC5=C
C=CC=C5CN4)CN6C=NC=N6"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CCC(CC1)C2(CCN(CC2)C(=O)[C@@H](CC3=CC=C(C=C3)Cl)NC(=O)[C
@H]4CC5=CC=CC=C5CN4)CN6C=NC=N6"
},
{
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 { 922, 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 "588.2979523"
}
},
count {
heavy-atom 42,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}