PC-Compounds ::= {
{
id {
id cid 146570
},
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
},
element {
f,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
22,
22,
22,
23,
23,
23
},
aid2 {
21,
5,
11,
12,
22,
23,
24,
6,
7,
10,
9,
25,
26,
8,
13,
11,
14,
12,
27,
28,
15,
16,
29,
30,
31,
32,
17,
33,
18,
34,
19,
35,
20,
36,
18,
37,
24,
21,
38,
21,
39,
40,
41,
42,
43,
44,
45
},
order {
single,
single,
single,
single,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 2,
top 7,
bottom 6,
below 10,
parity counterclockwise,
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
},
conformers {
{
x {
{ 96504, 10, -4 },
{ 69939, 10, -4 },
{ 384, 10, -2 },
{ 2, 10, 0 },
{ 64103, 10, -4 },
{ 6103, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 51252, 10, -4 },
{ 72204, 10, -4 },
{ 64103, 10, -4 },
{ 48178, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 81332, 10, -4 },
{ 71176, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 89432, 10, -4 },
{ 79276, 10, -4 },
{ 88404, 10, -4 },
{ 35326, 10, -4 },
{ 31696, 10, -4 },
{ 2866, 10, -3 },
{ 67171, 10, -4 },
{ 61257, 10, -4 },
{ 4511, 10, -3 },
{ 51024, 10, -4 },
{ 61593, 10, -4 },
{ 69477, 10, -4 },
{ 54319, 10, -4 },
{ 48405, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 81969, 10, -4 },
{ 65516, 10, -4 },
{ 31951, 10, -4 },
{ 95092, 10, -4 },
{ 78638, 10, -4 },
{ 41226, 10, -4 },
{ 33421, 10, -4 },
{ 29426, 10, -4 },
{ 27096, 10, -4 },
{ 27539, 10, -4 },
{ 36296, 10, -4 }
},
y {
{ 18609, 10, -4 },
{ -12894, 10, -4 },
{ 18378, 10, -4 },
{ -27894, 10, -4 },
{ -4846, 10, -4 },
{ 467, 10, -3 },
{ -7894, 10, -4 },
{ -17894, 10, -4 },
{ 6766, 10, -4 },
{ 1018, 10, -4 },
{ -20941, 10, -4 },
{ 16282, 10, -4 },
{ -2894, 10, -4 },
{ -22894, 10, -4 },
{ -3066, 10, -4 },
{ 10965, 10, -4 },
{ -7894, 10, -4 },
{ -17894, 10, -4 },
{ 2798, 10, -4 },
{ 16828, 10, -4 },
{ 12745, 10, -4 },
{ 27894, 10, -4 },
{ 10958, 10, -4 },
{ -22894, 10, -4 },
{ 5522, 10, -4 },
{ 10865, 10, -4 },
{ 5913, 10, -4 },
{ 57, 10, -3 },
{ -2661, 10, -3 },
{ -24033, 10, -4 },
{ 17134, 10, -4 },
{ 22478, 10, -4 },
{ 3306, 10, -4 },
{ -29094, 10, -4 },
{ -9233, 10, -4 },
{ 13496, 10, -4 },
{ -4794, 10, -4 },
{ 267, 10, -4 },
{ 22996, 10, -4 },
{ 29799, 10, -4 },
{ 33793, 10, -4 },
{ 25988, 10, -4 },
{ 15114, 10, -4 },
{ 6357, 10, -4 },
{ 6801, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
7,
7,
8,
10,
10,
13,
14,
15,
16,
17,
19,
20
},
aid2 {
6,
8,
13,
14,
15,
16,
17,
18,
19,
20,
18,
21,
21
}
}
}
}
}
},
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 { 466, 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 4
},
{
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 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 "2021.10.14"
},
value binary '00000371E07B21000000000000000000000000000001200000003060
00000000000048014000001F00000000000C44E1980E3200830004009006204200002200002000
0008880008088808A62280B11886300024C00108A80FB0C0F00EC0000200001000008000040000
200000000000000000'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 "(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-iso
benzofuran-5-carbonitrile"
},
{
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 "(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-iso
benzofuran-5-carbonitrile"
},
{
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 "(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)
-3H-2-benzofuran-5-carbonitrile"
},
{
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 "(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-b
enzofuran-5-carbonitrile"
},
{
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 "(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-b
enzofuran-5-carbonitrile"
},
{
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 "(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)phthala
n-5-carbonitrile"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17
)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WSEQXVZVJXJVFP-FQEVSTJZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 32, 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 "324.16379146"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H21FN2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "324.4"
},
{
urn {
label "ReferenceStandardization",
name "Structure",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "Bypass - this structure was created from CID 146570"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)CCC[C@@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)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 { 363, 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 "324.16379146"
}
},
count {
heavy-atom 24,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}