PC-Compounds ::= {
{
id {
id cid 70337016
},
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
},
element {
f,
f,
f,
o,
o,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
21,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
29,
29,
29,
20,
22,
10,
20,
21,
13,
22,
48,
14,
49,
50,
11,
12,
14,
30,
17,
18,
31,
15,
32,
33,
16,
34,
35,
15,
16,
36,
20,
37,
38,
39,
40,
41,
19,
42,
43,
19,
44,
45,
46,
47,
51,
52,
53,
23,
24,
25,
26,
54,
27,
55,
28,
56,
28,
57,
29
},
order {
single,
single,
single,
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,
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 14,
above 8,
top 9,
bottom 20,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 3, 10, 0 },
{ 4, 10, 0 },
{ 55981, 10, -4 },
{ 2134, 10, -3 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 55981, 10, -4 },
{ 4732, 10, -3 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 3866, 10, -3 },
{ 4732, 10, -3 },
{ 3, 10, 0 },
{ 6564, 10, -3 },
{ 58569, 10, -4 },
{ 68228, 10, -4 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 2134, 10, -3 },
{ 3866, 10, -3 },
{ 2134, 10, -3 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 33291, 10, -4 },
{ 51062, 10, -4 },
{ 53426, 10, -4 },
{ 49441, 10, -4 },
{ 2788, 10, -3 },
{ 23894, 10, -4 },
{ 4403, 10, -3 },
{ 3866, 10, -3 },
{ 49441, 10, -4 },
{ 53426, 10, -4 },
{ 23894, 10, -4 },
{ 2788, 10, -3 },
{ 64035, 10, -4 },
{ 71629, 10, -4 },
{ 60174, 10, -4 },
{ 5258, 10, -3 },
{ 74217, 10, -4 },
{ 69833, 10, -4 },
{ 4403, 10, -3 },
{ 3, 10, 0 },
{ 24631, 10, -4 },
{ 4176, 10, -3 },
{ 33291, 10, -4 },
{ 3556, 10, -3 },
{ 4403, 10, -3 },
{ 1597, 10, -3 },
{ 4403, 10, -3 },
{ 1597, 10, -3 }
},
y {
{ -5233, 10, -3 },
{ -6233, 10, -3 },
{ -5233, 10, -3 },
{ 3267, 10, -3 },
{ -733, 10, -3 },
{ 4767, 10, -3 },
{ -733, 10, -3 },
{ 3767, 10, -3 },
{ 2267, 10, -3 },
{ 5267, 10, -3 },
{ 1767, 10, -3 },
{ 1767, 10, -3 },
{ 267, 10, -3 },
{ 3267, 10, -3 },
{ 767, 10, -3 },
{ 767, 10, -3 },
{ 50082, 10, -4 },
{ 6233, 10, -3 },
{ 59741, 10, -4 },
{ 3767, 10, -3 },
{ 5267, 10, -3 },
{ -1233, 10, -3 },
{ -2233, 10, -3 },
{ -2733, 10, -3 },
{ -2733, 10, -3 },
{ -3733, 10, -3 },
{ -3733, 10, -3 },
{ -4233, 10, -3 },
{ -5233, 10, -3 },
{ 2577, 10, -3 },
{ 56445, 10, -4 },
{ 16594, 10, -4 },
{ 23496, 10, -4 },
{ 23496, 10, -4 },
{ 16594, 10, -4 },
{ -43, 10, -3 },
{ 3887, 10, -3 },
{ 1844, 10, -4 },
{ 8747, 10, -4 },
{ 8747, 10, -4 },
{ 1844, 10, -4 },
{ 44093, 10, -4 },
{ 48477, 10, -4 },
{ 68318, 10, -4 },
{ 63934, 10, -4 },
{ 58137, 10, -4 },
{ 6573, 10, -3 },
{ -1043, 10, -3 },
{ 4387, 10, -3 },
{ 3457, 10, -3 },
{ 5804, 10, -3 },
{ 5577, 10, -3 },
{ 47301, 10, -4 },
{ -2423, 10, -3 },
{ -2423, 10, -3 },
{ -4043, 10, -3 },
{ -4043, 10, -3 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
23,
23,
24,
25,
26,
27
},
aid2 {
8,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 { 578, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 5
},
{
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 '00000371E07B31800000000000000000000000006000000000003060
00000000000000010000001F00100000000D28C19814320083C000008802215210008200002400
000888818804C80860328095119421086096008889871888808E40000000000000009000000000
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-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxo-ethyl
]cyclohexyl]-4-(trifluoromethyl)benzamide"
},
{
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-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]
cyclohexyl]-4-(trifluoromethyl)benzamide"
},
{
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-[(1S)-1-amino-2-[cyclobutyl(methyl)amin
o]-2-oxoethyl]cyclohexyl]-4-(trifluoromethyl)benzamide"
},
{
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-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]
cyclohexyl]-4-(trifluoromethyl)benzamide"
},
{
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-[(1S)-1-azanyl-2-[cyclobutyl(methyl)amino]-2-oxidanyl
idene-ethyl]cyclohexyl]-4-(trifluoromethyl)benzamide"
},
{
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-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-keto-ethy
l]cyclohexyl]-4-(trifluoromethyl)benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H28F3N3O2/c1-27(17-3-2-4-17)20(29)18(25)13-7-1
1-16(12-8-13)26-19(28)14-5-9-15(10-6-14)21(22,23)24/h5-6,9-10,13,16-18H,2-4,7-
8,11-12,25H2,1H3,(H,26,28)/t13?,16?,18-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RXIUBUKKMOXFFD-AUCFXJAVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 31, 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 "411.21336163"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H28F3N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "411.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C1CCC1)C(=O)C(C2CCC(CC2)NC(=O)C3=CC=C(C=C3)C(F)(F)F)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C1CCC1)C(=O)[C@H](C2CCC(CC2)NC(=O)C3=CC=C(C=C3)C(F)(F)F
)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 { 754, 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 "411.21336163"
}
},
count {
heavy-atom 29,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}