PC-Compounds ::= {
{
id {
id cid 70335576
},
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
},
element {
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,
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,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
28,
28,
29
},
aid2 {
22,
11,
23,
57,
8,
58,
59,
22,
25,
62,
27,
29,
7,
9,
10,
30,
8,
31,
32,
13,
22,
11,
33,
34,
14,
35,
36,
15,
37,
16,
17,
18,
38,
16,
39,
40,
15,
41,
42,
43,
44,
45,
46,
19,
47,
48,
20,
49,
50,
21,
51,
52,
21,
53,
54,
55,
56,
24,
60,
61,
26,
27,
63,
64,
65,
28,
66,
67,
29,
68,
69
},
order {
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,
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,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 10,
bottom 9,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 3,
top 7,
bottom 13,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 9,
bottom 15,
below 37,
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
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 45981, 10, -4 },
{ 66962, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 91962, 10, -4 },
{ 76962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 86962, 10, -4 },
{ 86962, 10, -4 },
{ 101962, 10, -4 },
{ 91962, 10, -4 },
{ 106962, 10, -4 },
{ 101962, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 68671, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 54641, 10, -4 },
{ 95062, 10, -4 },
{ 71135, 10, -4 },
{ 78038, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 92788, 10, -4 },
{ 85885, 10, -4 },
{ 82212, 10, -4 },
{ 82212, 10, -4 },
{ 107788, 10, -4 },
{ 100885, 10, -4 },
{ 86135, 10, -4 },
{ 93038, 10, -4 },
{ 111711, 10, -4 },
{ 111711, 10, -4 },
{ 100885, 10, -4 },
{ 107788, 10, -4 },
{ 40611, 10, -4 },
{ 60762, 10, -4 },
{ 70062, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 75252, 10, -4 },
{ 92382, 10, -4 },
{ 94651, 10, -4 },
{ 86182, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 225, 10, -2 },
{ -125, 10, -2 },
{ 3116, 10, -3 },
{ 375, 10, -2 },
{ -425, 10, -2 },
{ 75, 10, -2 },
{ 175, 10, -2 },
{ 225, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -75, 10, -2 },
{ 5179, 10, -4 },
{ 1384, 10, -3 },
{ -75, 10, -2 },
{ -125, 10, -2 },
{ 1384, 10, -3 },
{ -3481, 10, -4 },
{ 5179, 10, -4 },
{ -12141, 10, -4 },
{ -3481, 10, -4 },
{ -12141, 10, -4 },
{ 275, 10, -2 },
{ -225, 10, -2 },
{ -275, 10, -2 },
{ 425, 10, -2 },
{ -225, 10, -2 },
{ -375, 10, -2 },
{ -275, 10, -2 },
{ -375, 10, -2 },
{ 106, 10, -2 },
{ 23326, 10, -4 },
{ 16423, 10, -4 },
{ 8326, 10, -4 },
{ 1423, 10, -4 },
{ 1423, 10, -4 },
{ 8326, 10, -4 },
{ -137, 10, -2 },
{ 10549, 10, -4 },
{ 11719, 10, -4 },
{ 7734, 10, -4 },
{ -13326, 10, -4 },
{ -6423, 10, -4 },
{ -1725, 10, -3 },
{ -1725, 10, -3 },
{ 1596, 10, -3 },
{ 19946, 10, -4 },
{ 505, 10, -4 },
{ -7466, 10, -4 },
{ 73, 10, -2 },
{ 11285, 10, -4 },
{ -14262, 10, -4 },
{ -18247, 10, -4 },
{ -7466, 10, -4 },
{ 505, 10, -4 },
{ -18247, 10, -4 },
{ -14262, 10, -4 },
{ -94, 10, -2 },
{ 3116, 10, -3 },
{ 3653, 10, -3 },
{ -28326, 10, -4 },
{ -21423, 10, -4 },
{ 406, 10, -2 },
{ 37131, 10, -4 },
{ 456, 10, -2 },
{ 47869, 10, -4 },
{ -163, 10, -2 },
{ -406, 10, -2 },
{ -244, 10, -2 },
{ -406, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
8,
11,
24,
24,
26,
28
},
aid2 {
27,
29,
7,
3,
2,
26,
27,
28,
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 { 493, 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 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 9
},
{
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 '00000371F07BA0000000000000000000000000000000000000003C60
80000000000000018000001E00100000000DA8C19A043E8092C81000A802317754008280203102
2008D8A1B864980860F2C0D191942008609200C8C8071888C08E00000000000000000000008000
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 "(2R)-2-amino-4-cyclohexyl-N-methyl-2-[[(1S,3R)-3-(3-pyridy
lmethylamino)cyclohexyl]methyl]butanamide"
},
{
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 "(2R)-2-amino-4-cyclohexyl-N-methyl-2-[[(1S,3R)-3-(3-pyridi
nylmethylamino)cyclohexyl]methyl]butanamide"
},
{
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 "(2R)-2-amino-4-cyclohexyl-N-methyl-2-[[(1
S,3R)-3-(pyridin-3-ylmethylamino)cyclohexyl]methyl]butanamide"
},
{
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 "(2R)-2-amino-4-cyclohexyl-N-methyl-2-[[(1S,3R)-3-(pyridin-
3-ylmethylamino)cyclohexyl]methyl]butanamide"
},
{
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 "(2R)-2-azanyl-4-cyclohexyl-N-methyl-2-[[(1S,3R)-3-(pyridin
-3-ylmethylamino)cyclohexyl]methyl]butanamide"
},
{
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 "(2R)-2-amino-4-cyclohexyl-N-methyl-2-[[(1S,3R)-3-(3-pyridy
lmethylamino)cyclohexyl]methyl]butyramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H40N4O/c1-26-23(29)24(25,13-12-19-7-3-2-4-8-19
)16-20-9-5-11-22(15-20)28-18-21-10-6-14-27-17-21/h6,10,14,17,19-20,22,28H,2-5,
7-9,11-13,15-16,18,25H2,1H3,(H,26,29)/t20-,22+,24+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ASGYZEQYZSLUMM-BGWNEDDSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "400.32021191"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H40N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "400.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CNC(=O)C(CCC1CCCCC1)(CC2CCCC(C2)NCC3=CN=CC=C3)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CNC(=O)[C@@](CCC1CCCCC1)(C[C@H]2CCC[C@H](C2)NCC3=CN=CC=C3)N"
},
{
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 { 8, 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 "400.32021191"
}
},
count {
heavy-atom 29,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}