PC-Compounds ::= {
{
id {
id cid 3045380
},
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
},
element {
f,
f,
f,
n,
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,
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,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28
},
aid2 {
29,
29,
29,
13,
15,
16,
6,
15,
16,
18,
19,
20,
21,
22,
23,
10,
11,
13,
30,
12,
15,
31,
14,
32,
33,
14,
34,
35,
36,
37,
38,
39,
17,
18,
40,
41,
42,
43,
21,
44,
45,
22,
46,
47,
48,
49,
50,
51,
24,
25,
26,
52,
27,
53,
28,
29,
28,
54,
55
},
order {
single,
single,
single,
single,
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,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 13,
bottom 11,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 12,
bottom 15,
below 31,
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
},
conformers {
{
x {
{ 128015, 10, -4 },
{ 135697, 10, -4 },
{ 116141, 10, -4 },
{ 49185, 10, -4 },
{ 44191, 10, -4 },
{ 54132, 10, -4 },
{ 83664, 10, -4 },
{ 102695, 10, -4 },
{ 36095, 10, -4 },
{ 33004, 10, -4 },
{ 28037, 10, -4 },
{ 23064, 10, -4 },
{ 46095, 10, -4 },
{ 2, 10, 0 },
{ 41095, 10, -4 },
{ 57212, 10, -4 },
{ 66728, 10, -4 },
{ 74148, 10, -4 },
{ 91083, 10, -4 },
{ 8576, 10, -3 },
{ 100599, 10, -4 },
{ 95276, 10, -4 },
{ 112211, 10, -4 },
{ 114307, 10, -4 },
{ 119631, 10, -4 },
{ 123823, 10, -4 },
{ 129147, 10, -4 },
{ 131243, 10, -4 },
{ 125919, 10, -4 },
{ 38711, 10, -4 },
{ 30367, 10, -4 },
{ 32176, 10, -4 },
{ 23882, 10, -4 },
{ 16997, 10, -4 },
{ 23699, 10, -4 },
{ 52159, 10, -4 },
{ 45446, 10, -4 },
{ 16898, 10, -4 },
{ 14335, 10, -4 },
{ 7162, 10, -3 },
{ 63826, 10, -4 },
{ 69255, 10, -4 },
{ 77049, 10, -4 },
{ 86191, 10, -4 },
{ 93985, 10, -4 },
{ 84907, 10, -4 },
{ 79564, 10, -4 },
{ 101452, 10, -4 },
{ 106795, 10, -4 },
{ 100168, 10, -4 },
{ 92374, 10, -4 },
{ 109707, 10, -4 },
{ 118332, 10, -4 },
{ 133747, 10, -4 },
{ 137143, 10, -4 }
},
y {
{ 25266, 10, -4 },
{ 13392, 10, -4 },
{ 17584, 10, -4 },
{ -9942, 10, -4 },
{ -25266, 10, -4 },
{ -25257, 10, -4 },
{ -16362, 10, -4 },
{ -10215, 10, -4 },
{ -431, 10, -4 },
{ -9942, 10, -4 },
{ 5391, 10, -4 },
{ -9916, 10, -4 },
{ -431, 10, -4 },
{ -459, 10, -4 },
{ -1582, 10, -3 },
{ -15806, 10, -4 },
{ -12732, 10, -4 },
{ -19436, 10, -4 },
{ -23067, 10, -4 },
{ -6585, 10, -4 },
{ -19993, 10, -4 },
{ -3511, 10, -4 },
{ -7141, 10, -4 },
{ 2636, 10, -4 },
{ -13846, 10, -4 },
{ 571, 10, -3 },
{ -10772, 10, -4 },
{ -994, 10, -4 },
{ 15488, 10, -4 },
{ 7656, 10, -4 },
{ -18022, 10, -4 },
{ 10007, 10, -4 },
{ 9992, 10, -4 },
{ -11196, 10, -4 },
{ -16083, 10, -4 },
{ 858, 10, -4 },
{ 5735, 10, -4 },
{ 4909, 10, -4 },
{ -2979, 10, -4 },
{ -8923, 10, -4 },
{ -7253, 10, -4 },
{ -23245, 10, -4 },
{ -24916, 10, -4 },
{ -26875, 10, -4 },
{ -28546, 10, -4 },
{ -443, 10, -4 },
{ -6358, 10, -4 },
{ -26134, 10, -4 },
{ -2022, 10, -3 },
{ 298, 10, -4 },
{ 1968, 10, -4 },
{ 6793, 10, -4 },
{ -19908, 10, -4 },
{ -14928, 10, -4 },
{ 912, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
5,
6,
9,
10,
23,
23,
24,
25,
26,
27
},
aid2 {
15,
16,
6,
15,
16,
30,
31,
24,
25,
26,
27,
28,
28
}
}
}
}
}
},
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 { 565, 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 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
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 4
},
{
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 '00000371E07B81800000000000000000000000000001E2C400003C40
00000000162C0001C000001D00080000000D08C11B1431D0870C1000A2022662640092800B2102
A01DC800386488886822C0D991942008608802C8C8071080000E80000040000000000000008000
000000000008000000'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 "(1R,8S)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]
ethyl]-3,4,6-triazatricyclo[6.3.0.02,6]undeca-2,4-diene"
},
{
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 "(1R,8S)-5-[2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]
ethyl]-3,4,6-triazatricyclo[6.3.0.02,6]undeca-2,4-diene"
},
{
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 "(1R,8S)-5-[2-[4-[3-(trifluoromethyl)phenyl]p
iperazin-1-yl]ethyl]-3,4,6-triazatricyclo[6.3.0.02,6]undeca-2,4-die
ne"
},
{
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 "(1R,8S)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]
ethyl]-3,4,6-triazatricyclo[6.3.0.02,6]undeca-2,4-diene"
},
{
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 "(1R,8S)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]
ethyl]-3,4,6-triazatricyclo[6.3.0.02,6]undeca-2,4-diene"
},
{
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,8S)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazino]ethy
l]-3,4,6-triazatricyclo[6.3.0.02,6]undeca-2,4-diene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9
-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6
-12,14H2/t15-,18-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BNRMWKUVWLKDQJ-CRAIPNDOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 33, 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 "405.21403034"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H26F3N5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "405.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC2CN3C(=NN=C3C2C1)CCN4CCN(CC4)C5=CC=CC(=C5)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 "C1C[C@@H]2CN3C(=NN=C3[C@@H]2C1)CCN4CCN(CC4)C5=CC=CC(=C5)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 { 372, 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 "405.21403034"
}
},
count {
heavy-atom 29,
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
}
}
}