PC-Compounds ::= {
{
id {
id cid 24792600
},
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
},
element {
f,
f,
f,
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,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
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,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
31,
31,
31,
11,
16,
46,
17,
20,
55,
15,
23,
56,
8,
9,
10,
32,
11,
33,
34,
12,
35,
36,
13,
37,
38,
15,
39,
14,
40,
41,
14,
42,
43,
44,
45,
47,
48,
17,
49,
50,
18,
51,
19,
52,
53,
21,
22,
54,
24,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
25,
68,
69,
26,
27,
28,
70,
29,
71,
30,
31,
30,
72,
73
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 4,
top 15,
bottom 8,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 5,
top 18,
bottom 16,
below 51,
parity counterclockwise,
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
},
conformers {
{
x {
{ 87942, 10, -4 },
{ 97942, 10, -4 },
{ 107942, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 3732, 10, -3 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 45981, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 54641, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 66592, 10, -4 },
{ 86728, 10, -4 },
{ 82742, 10, -4 },
{ 80622, 10, -4 },
{ 66592, 10, -4 },
{ 4269, 10, -3 },
{ 82742, 10, -4 },
{ 86728, 10, -4 },
{ 86182, 10, -4 },
{ 94651, 10, -4 },
{ 92382, 10, -4 },
{ 68862, 10, -4 },
{ 66592, 10, -4 },
{ 75062, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 78501, 10, -4 },
{ 74516, 10, -4 },
{ 83913, 10, -4 },
{ 97942, 10, -4 },
{ 111972, 10, -4 },
{ 111972, 10, -4 }
},
y {
{ 4, 10, 0 },
{ 5, 10, 0 },
{ 4, 10, 0 },
{ -15, 10, -1 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ -35, 10, -1 },
{ -3, 10, 0 },
{ -45, 10, -1 },
{ -3, 10, 0 },
{ -2, 10, 0 },
{ -5, 10, 0 },
{ -35, 10, -1 },
{ -45, 10, -1 },
{ -15, 10, -1 },
{ -2, 10, 0 },
{ -15, 10, -1 },
{ -2, 10, 0 },
{ -3, 10, 0 },
{ -0, 10, 0 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ 0, 10, 0 },
{ 1, 10, 0 },
{ 15, 10, -1 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 3, 10, 0 },
{ 15, 10, -1 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ -288, 10, -2 },
{ -35826, 10, -4 },
{ -28923, 10, -4 },
{ -50826, 10, -4 },
{ -43923, 10, -4 },
{ -2525, 10, -3 },
{ -2525, 10, -3 },
{ -138, 10, -2 },
{ -5475, 10, -3 },
{ -5475, 10, -3 },
{ -29174, 10, -4 },
{ -36077, 10, -4 },
{ -43923, 10, -4 },
{ -50826, 10, -4 },
{ -88, 10, -2 },
{ -13923, 10, -4 },
{ -20826, 10, -4 },
{ -2475, 10, -3 },
{ -2475, 10, -3 },
{ -119, 10, -2 },
{ -21077, 10, -4 },
{ -14174, 10, -4 },
{ -362, 10, -2 },
{ -19, 10, -2 },
{ -19, 10, -2 },
{ -5826, 10, -4 },
{ 1077, 10, -4 },
{ -40369, 10, -4 },
{ -381, 10, -2 },
{ -29631, 10, -4 },
{ -29631, 10, -4 },
{ -381, 10, -2 },
{ -40369, 10, -4 },
{ 5369, 10, -4 },
{ 31, 10, -2 },
{ -5369, 10, -4 },
{ 15826, 10, -4 },
{ 8923, 10, -4 },
{ 281, 10, -2 },
{ 38, 10, -2 },
{ 119, 10, -2 },
{ 281, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
17,
25,
25,
26,
27,
28,
29
},
aid2 {
4,
5,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
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 { 463, 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 6
},
{
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 3
},
{
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 13
},
{
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 '00000371F07B01800000000000000000000000000000000000003060
00000000000000010000001D00100000000D28C11814320082C000008002204200000200002000
000888800800880860228091119420002090008888071080C00E00000200000000000000040000
000000000000000000'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 "(2S)-N1-[(1R)-1-(cyclohexylmethyl)-2-(methylamino)ethyl]-4
-methyl-N2-[2-[3-(trifluoromethyl)phenyl]ethyl]pentane-1,2-diamine"
},
{
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 "(2S)-N1-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-4-m
ethyl-N2-[2-[3-(trifluoromethyl)phenyl]ethyl]pentane-1,2-diamine"
},
{
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 "(2S)-1-N-[(2R)-1-cyclohexyl-3-(methyl
amino)propan-2-yl]-4-methyl-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pen
tane-1,2-diamine"
},
{
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 "(2S)-1-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-4-
methyl-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pentane-1,2-diamine"
},
{
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 "(2S)-N1-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-4-m
ethyl-N2-[2-[3-(trifluoromethyl)phenyl]ethyl]pentane-1,2-diamine"
},
{
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 "[(1R)-1-(cyclohexylmethyl)-2-(methylamino)ethyl]-[(2S)-4-m
ethyl-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]pentyl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C25H42F3N3/c1-19(2)14-23(18-31-24(17-29-3)16-20-8
-5-4-6-9-20)30-13-12-21-10-7-11-22(15-21)25(26,27)28/h7,10-11,15,19-20,23-24,2
9-31H,4-6,8-9,12-14,16-18H2,1-3H3/t23-,24+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AHJHRBOTDGSVSL-BJKOFHAPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 67, 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 "441.33308284"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H42F3N3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "441.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)CC(CNC(CC1CCCCC1)CNC)NCCC2=CC(=CC=C2)C(F)(F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)C[C@@H](CN[C@H](CC1CCCCC1)CNC)NCCC2=CC(=CC=C2)C(F)(F)F"
},
{
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 { 361, 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 "441.33308284"
}
},
count {
heavy-atom 31,
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
}
}
}