PC-Compounds ::= {
{
id {
id cid 71433902
},
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
},
element {
o,
o,
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,
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,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
25,
25,
26,
26,
26,
27,
27,
28,
30,
30,
30,
31,
31,
32,
32,
33,
34,
35,
35,
36,
36,
37,
37,
38
},
aid2 {
24,
29,
11,
12,
24,
24,
26,
65,
23,
29,
66,
33,
34,
72,
8,
9,
10,
13,
11,
39,
40,
12,
41,
42,
15,
22,
43,
44,
45,
46,
18,
47,
16,
17,
23,
48,
18,
25,
19,
49,
50,
20,
51,
52,
53,
21,
54,
55,
21,
56,
57,
58,
59,
27,
60,
61,
62,
28,
63,
29,
30,
64,
28,
67,
68,
31,
69,
70,
32,
33,
34,
35,
71,
36,
37,
73,
38,
74,
38,
75,
76
},
order {
double,
double,
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,
double,
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 26,
above 4,
top 29,
bottom 30,
below 64,
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,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76
},
conformers {
{
x {
{ 36613, 10, -4 },
{ 62594, 10, -4 },
{ 45274, 10, -4 },
{ 53934, 10, -4 },
{ 71254, 10, -4 },
{ 50274, 10, -4 },
{ 45274, 10, -4 },
{ 36613, 10, -4 },
{ 53934, 10, -4 },
{ 37183, 10, -4 },
{ 36613, 10, -4 },
{ 53934, 10, -4 },
{ 53364, 10, -4 },
{ 88575, 10, -4 },
{ 40274, 10, -4 },
{ 97235, 10, -4 },
{ 88575, 10, -4 },
{ 50274, 10, -4 },
{ 105895, 10, -4 },
{ 97235, 10, -4 },
{ 105895, 10, -4 },
{ 27029, 10, -4 },
{ 79915, 10, -4 },
{ 45274, 10, -4 },
{ 33424, 10, -4 },
{ 53934, 10, -4 },
{ 2, 10, 0 },
{ 23219, 10, -4 },
{ 62594, 10, -4 },
{ 45274, 10, -4 },
{ 45274, 10, -4 },
{ 37226, 10, -4 },
{ 53321, 10, -4 },
{ 40333, 10, -4 },
{ 27441, 10, -4 },
{ 33654, 10, -4 },
{ 20763, 10, -4 },
{ 23869, 10, -4 },
{ 34493, 10, -4 },
{ 30508, 10, -4 },
{ 6004, 10, -3 },
{ 56054, 10, -4 },
{ 30508, 10, -4 },
{ 34493, 10, -4 },
{ 56054, 10, -4 },
{ 6004, 10, -3 },
{ 5926, 10, -3 },
{ 83206, 10, -4 },
{ 9325, 10, -3 },
{ 10122, 10, -3 },
{ 86454, 10, -4 },
{ 82469, 10, -4 },
{ 53918, 10, -4 },
{ 108016, 10, -4 },
{ 112001, 10, -4 },
{ 10122, 10, -3 },
{ 9325, 10, -3 },
{ 112001, 10, -4 },
{ 108016, 10, -4 },
{ 25182, 10, -4 },
{ 75929, 10, -4 },
{ 839, 10, -2 },
{ 35408, 10, -4 },
{ 59303, 10, -4 },
{ 59303, 10, -4 },
{ 71254, 10, -4 },
{ 1394, 10, -3 },
{ 19088, 10, -4 },
{ 43153, 10, -4 },
{ 39168, 10, -4 },
{ 59214, 10, -4 },
{ 53935, 10, -4 },
{ 25515, 10, -4 },
{ 35581, 10, -4 },
{ 14696, 10, -4 },
{ 19729, 10, -4 }
},
y {
{ -5226, 10, -4 },
{ -30226, 10, -4 },
{ 9774, 10, -4 },
{ -5226, 10, -4 },
{ -15226, 10, -4 },
{ -45524, 10, -4 },
{ 29774, 10, -4 },
{ 24774, 10, -4 },
{ 24774, 10, -4 },
{ 35652, 10, -4 },
{ 14774, 10, -4 },
{ 14774, 10, -4 },
{ 35652, 10, -4 },
{ -15226, 10, -4 },
{ 45163, 10, -4 },
{ -20226, 10, -4 },
{ -5226, 10, -4 },
{ 45163, 10, -4 },
{ -15226, 10, -4 },
{ -226, 10, -4 },
{ -5226, 10, -4 },
{ 3333, 10, -3 },
{ -20226, 10, -4 },
{ -226, 10, -4 },
{ 5301, 10, -3 },
{ -15226, 10, -4 },
{ 41016, 10, -4 },
{ 50923, 10, -4 },
{ -20226, 10, -4 },
{ -20226, 10, -4 },
{ -30226, 10, -4 },
{ -36062, 10, -4 },
{ -36062, 10, -4 },
{ -45567, 10, -4 },
{ -34, 10, -1 },
{ -5301, 10, -3 },
{ -41443, 10, -4 },
{ -50948, 10, -4 },
{ 306, 10, -2 },
{ 23698, 10, -4 },
{ 23698, 10, -4 },
{ 306, 10, -2 },
{ 15851, 10, -4 },
{ 8948, 10, -4 },
{ 8948, 10, -4 },
{ 15851, 10, -4 },
{ 33736, 10, -4 },
{ -12126, 10, -4 },
{ -24975, 10, -4 },
{ -24975, 10, -4 },
{ 6, 10, -2 },
{ -6302, 10, -4 },
{ 50179, 10, -4 },
{ -21052, 10, -4 },
{ -14149, 10, -4 },
{ 4524, 10, -4 },
{ 4524, 10, -4 },
{ -6302, 10, -4 },
{ 6, 10, -2 },
{ 27411, 10, -4 },
{ -24975, 10, -4 },
{ -24975, 10, -4 },
{ 58884, 10, -4 },
{ -12126, 10, -4 },
{ -2126, 10, -4 },
{ -9026, 10, -4 },
{ 39704, 10, -4 },
{ 55546, 10, -4 },
{ -144, 10, -2 },
{ -21302, 10, -4 },
{ -34136, 10, -4 },
{ -50527, 10, -4 },
{ -28106, 10, -4 },
{ -58903, 10, -4 },
{ -40164, 10, -4 },
{ -55562, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
10,
10,
15,
22,
25,
26,
27,
31,
31,
32,
32,
34,
35,
36,
37
},
aid2 {
33,
34,
15,
22,
25,
27,
28,
30,
28,
32,
33,
34,
35,
36,
37,
38,
38
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 86, 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 "2021.05.07"
},
value ival 2
},
{
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 3
},
{
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 '00000371F07FB0000000000000000000000000000001620000003C60
C100000000005801F400001E00100000000F28C19E043DC0F3C99000A803357754008280203102
2008D9A1B864988860F2C091B1942008689602C8C8071889C08F80000000001200000000000000
240000000000000000'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-[2-(cyclohexylmethylamino)-1-(1H-indol-3-ylmethyl)-2-oxo
-ethyl]spiro[indene-1,4'-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-[1-(cyclohexylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan
-2-yl]-1'-spiro[indene-1,4'-piperidine]carboxamide"
},
{
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-[1-(cyclohexylmethylamino)-3-(1H-indol-3-y
l)-1-oxopropan-2-yl]spiro[indene-1,4'-piperidine]-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-[1-(cyclohexylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan
-2-yl]spiro[indene-1,4'-piperidine]-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-[1-(cyclohexylmethylamino)-3-(1H-indol-3-yl)-1-oxidanyli
dene-propan-2-yl]spiro[indene-1,4'-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-[2-(cyclohexylmethylamino)-1-(1H-indol-3-ylmethyl)-2-ket
o-ethyl]spiro[indene-1,4'-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/C32H38N4O2/c37-30(34-21-23-8-2-1-3-9-23)29(20-25-
22-33-28-13-7-5-11-26(25)28)35-31(38)36-18-16-32(17-19-36)15-14-24-10-4-6-12-2
7(24)32/h4-7,10-15,22-23,29,33H,1-3,8-9,16-21H2,(H,34,37)(H,35,38)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WFWVVMRHWGMKHR-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 { 62, 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 "510.29947647"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H38N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "510.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(CC1)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)N4CCC5(CC4)C=C
C6=CC=CC=C56"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(CC1)CNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)N4CCC5(CC4)C=C
C6=CC=CC=C56"
},
{
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 { 772, 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 "510.29947647"
}
},
count {
heavy-atom 38,
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
}
}
}