PC-Compounds ::= {
{
id {
id cid 16187414
},
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
},
element {
f,
f,
f,
f,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
13,
13,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
20,
20,
21
},
aid2 {
12,
14,
18,
19,
7,
16,
17,
10,
11,
8,
9,
10,
12,
11,
13,
14,
15,
18,
20,
22,
19,
21,
23,
24,
25,
26,
27,
28,
29,
19,
21,
30,
31
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
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
},
conformers {
{
x {
{ 64144, 10, -4 },
{ 64144, 10, -4 },
{ 81962, 10, -4 },
{ 81962, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 6426, 10, -3 },
{ 29061, 10, -4 },
{ 6426, 10, -3 },
{ 29061, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 73321, 10, -4 },
{ 73321, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 411, 10, -2 },
{ 32631, 10, -4 },
{ 349, 10, -2 },
{ 58421, 10, -4 },
{ 6069, 10, -3 },
{ 52221, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 }
},
y {
{ 18019, 10, -4 },
{ -22673, 10, -4 },
{ 7914, 10, -4 },
{ -12568, 10, -4 },
{ 17673, 10, -4 },
{ -12327, 10, -4 },
{ 7673, 10, -4 },
{ 2673, 10, -4 },
{ 2673, 10, -4 },
{ -7327, 10, -4 },
{ -7327, 10, -4 },
{ 802, 10, -3 },
{ 802, 10, -3 },
{ -12674, 10, -4 },
{ -12674, 10, -4 },
{ 22673, 10, -4 },
{ 22673, 10, -4 },
{ 2881, 10, -4 },
{ -7535, 10, -4 },
{ 2881, 10, -4 },
{ -7535, 10, -4 },
{ 14219, 10, -4 },
{ -18873, 10, -4 },
{ 28042, 10, -4 },
{ 25773, 10, -4 },
{ 17304, 10, -4 },
{ 17304, 10, -4 },
{ 25773, 10, -4 },
{ 28042, 10, -4 },
{ 6002, 10, -4 },
{ -10656, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
13,
14,
15,
18,
20
},
aid2 {
10,
11,
8,
9,
10,
12,
11,
13,
14,
15,
18,
20,
19,
21,
19,
21
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 381, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371C07301C00000000000000000000000000000000000003C60
80000000000000B1FC00001D00000000000C08811E0C32C0F3081000A003246244008280202102
200898203864980820E2C0D1D1842408608000C8C8071080C00E00000000000200000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1,2,3,4-tetrafluoro-N,N-dimethyl-acridin-9-amine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1,2,3,4-tetrafluoro-N,N-dimethyl-9-acridinamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1,2,3,4-tetrafluoro-N,N-dimethylacridin-9-am
ine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1,2,3,4-tetrafluoro-N,N-dimethylacridin-9-amine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "1,2,3,4-tetrakis(fluoranyl)-N,N-dimethyl-acridin-9-amine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "dimethyl-(1,2,3,4-tetrafluoroacridin-9-yl)amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C15H10F4N2/c1-21(2)15-7-5-3-4-6-8(7)20-14-9(15)10
(16)11(17)12(18)13(14)19/h3-6H,1-2H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "MOMYHGFZBDBZFM-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 41, 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 "294.07801098"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C15H10F4N2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "294.25"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)C1=C2C(=C(C(=C(C2=NC3=CC=CC=C31)F)F)F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)C1=C2C(=C(C(=C(C2=NC3=CC=CC=C31)F)F)F)F"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 161, 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 "294.07801098"
}
},
count {
heavy-atom 21,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}