PC-Compounds ::= {
{
id {
id cid 6044158
},
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
},
element {
f,
f,
f,
o,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
5,
6,
6,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
18,
18,
18
},
aid2 {
17,
17,
17,
12,
13,
6,
10,
11,
7,
27,
14,
9,
15,
16,
12,
19,
20,
13,
21,
22,
23,
24,
25,
26,
15,
16,
17,
18,
28,
29,
30
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 7,
ltop -1,
lbottom 6,
right 14,
rtop 16,
rbottom 15,
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
},
conformers {
{
x {
{ 57552, 10, -4 },
{ 65254, 10, -4 },
{ 53393, 10, -4 },
{ 46261, 10, -4 },
{ 46261, 10, -4 },
{ 46261, 10, -4 },
{ 37601, 10, -4 },
{ 42601, 10, -4 },
{ 32601, 10, -4 },
{ 54921, 10, -4 },
{ 37601, 10, -4 },
{ 54921, 10, -4 },
{ 37601, 10, -4 },
{ 37601, 10, -4 },
{ 45691, 10, -4 },
{ 29511, 10, -4 },
{ 55472, 10, -4 },
{ 2, 10, 0 },
{ 57042, 10, -4 },
{ 61027, 10, -4 },
{ 31495, 10, -4 },
{ 3548, 10, -3 },
{ 61027, 10, -4 },
{ 57042, 10, -4 },
{ 3548, 10, -3 },
{ 31495, 10, -4 },
{ 52461, 10, -4 },
{ 21916, 10, -4 },
{ 14103, 10, -4 },
{ 18084, 10, -4 }
},
y {
{ -11806, 10, -4 },
{ -23667, 10, -4 },
{ -31369, 10, -4 },
{ 31369, 10, -4 },
{ 11369, 10, -4 },
{ 1369, 10, -4 },
{ -3631, 10, -4 },
{ -29019, 10, -4 },
{ -29019, 10, -4 },
{ 16369, 10, -4 },
{ 16369, 10, -4 },
{ 26369, 10, -4 },
{ 26369, 10, -4 },
{ -13631, 10, -4 },
{ -19509, 10, -4 },
{ -19509, 10, -4 },
{ -21588, 10, -4 },
{ -16418, 10, -4 },
{ 10543, 10, -4 },
{ 17446, 10, -4 },
{ 17446, 10, -4 },
{ 10543, 10, -4 },
{ 25293, 10, -4 },
{ 32195, 10, -4 },
{ 32195, 10, -4 },
{ 25293, 10, -4 },
{ 1369, 10, -4 },
{ -10522, 10, -4 },
{ -14503, 10, -4 },
{ -22315, 10, -4 }
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2007.06.29"
},
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 { 409, 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 9
},
{
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 '00000371C073A1800000000000000000000000000001000000002C00
00000000000000000000001F00180000000808E180160200020204002001002000000000000000
001020003800000200020000000300000000009000000000000000000000000000000000000000
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-[(Z)-[3-methyl-5-(trifluoromethyl)pyrazol-4-ylidene]amin
o]morpholin-4-amine"
},
{
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-methyl-5-(trifluoromethyl)-4-pyrazolylidene]amin
o]-4-morpholinamine"
},
{
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)-[3-methyl-5-(trifluoromethyl)pyrazol-
4-ylidene]amino]morpholin-4-amine"
},
{
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)-[3-methyl-5-(trifluoromethyl)pyrazol-4-ylidene]amin
o]morpholin-4-amine"
},
{
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)-[3-methyl-5-(trifluoromethyl)pyrazol-4-ylidene]amin
o]morpholin-4-amine"
},
{
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)-[3-methyl-5-(trifluoromethyl)pyrazol-4-ylidene]amino]
-morpholino-amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C9H12F3N5O/c1-6-7(8(15-13-6)9(10,11)12)14-16-17-2
-4-18-5-3-17/h16H,2-5H2,1H3/b14-7-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MKLVRTZSYRXTJQ-AUWJEWJLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 12, 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 "263.09939451"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C9H12F3N5O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "263.22"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=NN=C(C1=NNN2CCOCC2)C(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 "CC\1=NN=C(/C1=N\NN2CCOCC2)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 "2021.05.07"
},
value fval { 616, 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 "263.09939451"
}
},
count {
heavy-atom 18,
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
}
}
}