PC-Compounds ::= {
{
id {
id cid 57394865
},
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
},
element {
f,
f,
f,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
9,
9,
10,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
19,
20
},
aid2 {
21,
21,
21,
9,
10,
25,
8,
11,
7,
8,
12,
10,
11,
14,
15,
16,
22,
23,
19,
24,
17,
18,
21,
20,
26,
17,
27,
18,
28,
29,
30,
20,
31,
32
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single
}
},
stereo {
planar {
left 7,
ltop 6,
lbottom 11,
right 10,
rtop 22,
rbottom 4,
parity opposite,
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
},
conformers {
{
x {
{ 81606, 10, -4 },
{ 75208, 10, -4 },
{ 62596, 10, -4 },
{ 59674, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 62781, 10, -4 },
{ 49889, 10, -4 },
{ 52619, 10, -4 },
{ 2866, 10, -3 },
{ 68994, 10, -4 },
{ 2866, 10, -3 },
{ 72566, 10, -4 },
{ 56103, 10, -4 },
{ 75673, 10, -4 },
{ 59209, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 72101, 10, -4 },
{ 45749, 10, -4 },
{ 58819, 10, -4 },
{ 2866, 10, -3 },
{ 63815, 10, -4 },
{ 2866, 10, -3 },
{ 76707, 10, -4 },
{ 50036, 10, -4 },
{ 81739, 10, -4 },
{ 55069, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 25958, 10, -4 },
{ 3857, 10, -3 },
{ 32172, 10, -4 },
{ -8956, 10, -4 },
{ -36618, 10, -4 },
{ -2357, 10, -3 },
{ -20523, 10, -4 },
{ -3357, 10, -3 },
{ 55, 10, -3 },
{ -11018, 10, -4 },
{ -2857, 10, -3 },
{ -1857, 10, -3 },
{ 1956, 10, -3 },
{ -3857, 10, -3 },
{ 2612, 10, -4 },
{ 7993, 10, -4 },
{ 12117, 10, -4 },
{ 17498, 10, -4 },
{ -2357, 10, -3 },
{ -3357, 10, -3 },
{ 29065, 10, -4 },
{ -6403, 10, -4 },
{ -2857, 10, -3 },
{ -1237, 10, -3 },
{ -1357, 10, -3 },
{ -4477, 10, -3 },
{ -2003, 10, -4 },
{ 6714, 10, -4 },
{ 13396, 10, -4 },
{ 22112, 10, -4 },
{ -2047, 10, -3 },
{ -3667, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
9,
9,
12,
13,
13,
14,
15,
16,
19
},
aid2 {
8,
12,
14,
15,
16,
19,
17,
18,
20,
17,
18,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 42, 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 5
},
{
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 1
},
{
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 2
},
{
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 '00000371C07B01800000000000000000000000000001000000003060
00000000000040014000001D00100000000C08C1181430C082C00000A002346744008200002102
00088880286498082022C0919184200860900048C8071080800E08000000000200001000000000
040000000000000000'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-[(Z)-indol-3-ylidenemethyl]-4-(trifluoromethyl)aniline"
},
{
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-[(Z)-3-indolylidenemethyl]-4-(trifluoromethyl)aniline"
},
{
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-[(Z)-indol-3-ylidenemethyl]-4-(trifluorome
thyl)aniline"
},
{
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-[(Z)-indol-3-ylidenemethyl]-4-(trifluoromethyl)aniline"
},
{
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-[(Z)-indol-3-ylidenemethyl]-4-(trifluoromethyl)aniline"
},
{
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 "[(Z)-indol-3-ylidenemethyl]-[4-(trifluoromethyl)phenyl]ami
ne"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H11F3N2/c17-16(18,19)12-5-7-13(8-6-12)20-9-11-
10-21-15-4-2-1-3-14(11)15/h1-10,20H/b11-9+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FBCBTGCHWJCKTQ-PKNBQFBNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 37, 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 "288.08743285"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H11F3N2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "288.27"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CNC3=CC=C(C=C3)C(F)(F)F)C=N2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)/C(=C/NC3=CC=C(C=C3)C(F)(F)F)/C=N2"
},
{
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 { 244, 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 "288.08743285"
}
},
count {
heavy-atom 21,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}