PC-Compounds ::= {
{
id {
id cid 60187377
},
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
},
element {
f,
f,
f,
o,
o,
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,
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,
4,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
19,
19,
21,
21,
21,
22,
22,
22,
23,
23,
24,
25,
25,
25,
26,
26,
27,
27,
28,
29,
29,
29,
30,
30,
32,
32,
33,
33,
33
},
aid2 {
31,
31,
31,
18,
54,
17,
20,
24,
11,
13,
17,
15,
16,
24,
20,
29,
52,
12,
15,
34,
14,
18,
35,
14,
16,
36,
20,
37,
38,
39,
23,
19,
40,
41,
21,
22,
42,
25,
43,
44,
26,
45,
46,
28,
47,
27,
26,
48,
49,
50,
51,
28,
30,
53,
31,
55,
56,
32,
57,
33,
58,
59,
60,
61
},
order {
single,
single,
single,
single,
single,
double,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 8,
top 12,
bottom 15,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 18,
bottom 14,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 8,
top 16,
bottom 14,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 12,
top 13,
bottom 20,
below 37,
parity clockwise,
type tetrahedral
},
planar {
left 30,
ltop 27,
lbottom 57,
right 32,
rtop 33,
rbottom 58,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 110052, 10, -4 },
{ 120052, 10, -4 },
{ 110052, 10, -4 },
{ 9996, 10, -3 },
{ 46284, 10, -4 },
{ 80052, 10, -4 },
{ 27905, 10, -4 },
{ 61284, 10, -4 },
{ 45562, 10, -4 },
{ 95052, 10, -4 },
{ 68651, 10, -4 },
{ 8264, 10, -3 },
{ 66062, 10, -4 },
{ 80052, 10, -4 },
{ 48318, 10, -4 },
{ 53852, 10, -4 },
{ 56284, 10, -4 },
{ 913, 10, -2 },
{ 61284, 10, -4 },
{ 85052, 10, -4 },
{ 7123, 10, -3 },
{ 57217, 10, -4 },
{ 53286, 10, -4 },
{ 3613, 10, -3 },
{ 73309, 10, -4 },
{ 64649, 10, -4 },
{ 35324, 10, -4 },
{ 43959, 10, -4 },
{ 100052, 10, -4 },
{ 26319, 10, -4 },
{ 110052, 10, -4 },
{ 25583, 10, -4 },
{ 33852, 10, -4 },
{ 70851, 10, -4 },
{ 87559, 10, -4 },
{ 63863, 10, -4 },
{ 76067, 10, -4 },
{ 48268, 10, -4 },
{ 42175, 10, -4 },
{ 95285, 10, -4 },
{ 87315, 10, -4 },
{ 64661, 10, -4 },
{ 7123, 10, -3 },
{ 77396, 10, -4 },
{ 53573, 10, -4 },
{ 51848, 10, -4 },
{ 58466, 10, -4 },
{ 79205, 10, -4 },
{ 75831, 10, -4 },
{ 68293, 10, -4 },
{ 60041, 10, -4 },
{ 98152, 10, -4 },
{ 43551, 10, -4 },
{ 10533, 10, -3 },
{ 94226, 10, -4 },
{ 101128, 10, -4 },
{ 21192, 10, -4 },
{ 2, 10, 0 },
{ 30365, 10, -4 },
{ 38978, 10, -4 },
{ 37338, 10, -4 }
},
y {
{ -19817, 10, -4 },
{ -29817, 10, -4 },
{ -39817, 10, -4 },
{ -2837, 10, -4 },
{ 20738, 10, -4 },
{ -29817, 10, -4 },
{ -9207, 10, -4 },
{ 12078, 10, -4 },
{ -10473, 10, -4 },
{ -21156, 10, -4 },
{ 2251, 10, -4 },
{ -2837, 10, -4 },
{ -7408, 10, -4 },
{ -12496, 10, -4 },
{ -86, 10, -3 },
{ -16065, 10, -4 },
{ 20738, 10, -4 },
{ 2163, 10, -4 },
{ 29398, 10, -4 },
{ -21156, 10, -4 },
{ 30443, 10, -4 },
{ 38533, 10, -4 },
{ -26466, 10, -4 },
{ -14894, 10, -4 },
{ 40225, 10, -4 },
{ 45225, 10, -4 },
{ -25279, 10, -4 },
{ -31104, 10, -4 },
{ -29817, 10, -4 },
{ -29628, 10, -4 },
{ -29817, 10, -4 },
{ -39601, 10, -4 },
{ -45225, 10, -4 },
{ 10462, 10, -4 },
{ -6611, 10, -4 },
{ -15618, 10, -4 },
{ -17246, 10, -4 },
{ 534, 10, -3 },
{ -22, 10, -4 },
{ 6913, 10, -4 },
{ 6913, 10, -4 },
{ 24198, 10, -4 },
{ 24243, 10, -4 },
{ 29795, 10, -4 },
{ 43549, 10, -4 },
{ 35433, 10, -4 },
{ -29873, 10, -4 },
{ 38309, 10, -4 },
{ 45889, 10, -4 },
{ 50241, 10, -4 },
{ 49373, 10, -4 },
{ -15787, 10, -4 },
{ -3729, 10, -3 },
{ 263, 10, -4 },
{ -31937, 10, -4 },
{ -35922, 10, -4 },
{ -26141, 10, -4 },
{ -42297, 10, -4 },
{ -50351, 10, -4 },
{ -48712, 10, -4 },
{ -40098, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
11,
12,
13,
14,
16,
23,
24,
27
},
aid2 {
16,
24,
34,
18,
36,
20,
23,
28,
27,
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 { 92, 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 7
},
{
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 '00000371E07B39800000000000000000000000000001E20000002C40
00000580000000800000001F00100800000D28E18016020003C002008802255250008000002002
0008088108004808501A00C100144000069600888183BE19020E80000000000000000000000000
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 "(1R,9S,10S,11S)-12-(cyclopentanecarbonyl)-10-(hydroxymethy
l)-6-oxo-5-[(Z)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1
.02,7]dodeca-2,4-diene-11-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 "(1R,9S,10S,11S)-12-[cyclopentyl(oxo)methyl]-10-(hydroxymet
hyl)-6-oxo-5-[(Z)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2
.1.02,7]dodeca-2,4-diene-11-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 "(1R,9S,10S,11S)-12-(cyclopenta
necarbonyl)-10-(hydroxymethyl)-6-oxo-5-[(Z)-prop-1-enyl]-N-(2,2,
2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11
-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 "(1R,9S,10S,11S)-12-(cyclopentanecarbonyl)-10-(hydroxymethy
l)-6-oxo-5-[(Z)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1
.02,7]dodeca-2,4-diene-11-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 "(1R,9S,10S,11S)-12-cyclopentylcarbonyl-10-(hydroxymethyl)-
6-oxidanylidene-5-[(Z)-prop-1-enyl]-N-[2,2,2-tris(fluoranyl)ethyl]-7,12-diazat
ricyclo[7.2.1.02,7]dodeca-2,4-diene-11-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 "(1R,9S,10S,11S)-12-(cyclopentanecarbonyl)-6-keto-10-methyl
ol-5-[(Z)-prop-1-enyl]-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]
dodeca-2,4-diene-11-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/C23H28F3N3O4/c1-2-5-13-8-9-16-19-18(20(31)27-12-2
3(24,25)26)15(11-30)17(10-28(16)21(13)32)29(19)22(33)14-6-3-4-7-14/h2,5,8-9,14
-15,17-19,30H,3-4,6-7,10-12H2,1H3,(H,27,31)/b5-2-/t15-,17-,18+,19+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YVHCFSKIGCKIMY-BZZNZQFOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 19, 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 "467.20319087"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H28F3N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "467.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC=CC1=CC=C2C3C(C(C(N3C(=O)C4CCCC4)CN2C1=O)CO)C(=O)NCC(F)(
F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C/C=C\C1=CC=C2[C@H]3[C@H]([C@@H]([C@H](N3C(=O)C4CCCC4)CN2C
1=O)CO)C(=O)NCC(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 "2021.05.07"
},
value fval { 9, 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 "467.20319087"
}
},
count {
heavy-atom 33,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}