PC-Compounds ::= {
{
id {
id cid 16191365
},
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,
56
},
element {
f,
f,
o,
o,
n,
n,
n,
c,
c,
c,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
23,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
30,
30
},
aid2 {
29,
31,
15,
16,
10,
13,
15,
16,
23,
46,
20,
26,
51,
9,
10,
12,
32,
11,
33,
34,
35,
36,
13,
37,
38,
14,
39,
40,
41,
42,
16,
43,
44,
17,
18,
19,
20,
45,
22,
47,
21,
22,
24,
48,
25,
49,
50,
26,
52,
27,
28,
53,
29,
54,
30,
55,
31,
31,
56
},
order {
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 10,
bottom 12,
below 32,
parity any,
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,
56
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 124725, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 124725, 10, -4 },
{ 45981, 10, -4 },
{ 130561, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 66592, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 86728, 10, -4 },
{ 82742, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 106603, 10, -4 },
{ 49272, 10, -4 },
{ 92573, 10, -4 },
{ 106603, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 126651, 10, -4 },
{ 126651, 10, -4 },
{ 136761, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ 5, 10, 0 },
{ 4, 10, 0 },
{ -5, 10, 0 },
{ 1, 10, 0 },
{ -35, 10, -1 },
{ 1, 10, 0 },
{ -38047, 10, -4 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ -35, 10, -1 },
{ -1, 10, 0 },
{ -4, 10, 0 },
{ -5, 10, -1 },
{ -4, 10, 0 },
{ 5, 10, -1 },
{ -35, 10, -1 },
{ -4, 10, 0 },
{ -25, 10, -1 },
{ -35, 10, -1 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ 2, 10, 0 },
{ -21953, 10, -4 },
{ 25, 10, -1 },
{ -3, 10, 0 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ -169, 10, -2 },
{ -19174, 10, -4 },
{ -26077, 10, -4 },
{ -26077, 10, -4 },
{ -19174, 10, -4 },
{ -33923, 10, -4 },
{ -40826, 10, -4 },
{ -11077, 10, -4 },
{ -4174, 10, -4 },
{ -4475, 10, -3 },
{ -4475, 10, -3 },
{ -3923, 10, -4 },
{ -10826, 10, -4 },
{ -462, 10, -2 },
{ 69, 10, -2 },
{ -219, 10, -2 },
{ -138, 10, -2 },
{ 18923, 10, -4 },
{ 25826, 10, -4 },
{ -4394, 10, -3 },
{ -16059, 10, -4 },
{ -3, 10, 0 },
{ 381, 10, -2 },
{ 138, 10, -2 },
{ 219, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
17,
17,
18,
19,
20,
21,
21,
24,
25,
25,
27,
28,
29,
30
},
aid2 {
20,
26,
12,
18,
19,
20,
22,
21,
22,
24,
26,
27,
28,
29,
30,
31,
31
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 634, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
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 6
},
{
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 '00000371E07B31800000000000000000000000000001600000003C60
8000000000005801F400001F00100000000D08C19E0C3CC0F3C99000A803357754008280203502
2008D9A13864D80820F2C09591842108609600C8C9871C89C08E40000040000200008000008000
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-[(3,4-difluorophenyl)methyl]-3-[1-(1H-indole-6-carbonyl)
-3-piperidyl]propanamide"
},
{
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-[(3,4-difluorophenyl)methyl]-3-[1-[1H-indol-6-yl(oxo)met
hyl]-3-piperidinyl]propanamide"
},
{
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-[(3,4-difluorophenyl)methyl]-3-[1-(1H-indo
le-6-carbonyl)piperidin-3-yl]propanamide"
},
{
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-[(3,4-difluorophenyl)methyl]-3-[1-(1H-indole-6-carbonyl)
piperidin-3-yl]propanamide"
},
{
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-[[3,4-bis(fluoranyl)phenyl]methyl]-3-[1-(1H-indol-6-ylca
rbonyl)piperidin-3-yl]propanamide"
},
{
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 "N-(3,4-difluorobenzyl)-3-[1-(1H-indole-6-carbonyl)-3-piper
idyl]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H25F2N3O2/c25-20-7-3-17(12-21(20)26)14-28-23(3
0)8-4-16-2-1-11-29(15-16)24(31)19-6-5-18-9-10-27-22(18)13-19/h3,5-7,9-10,12-13
,16,27H,1-2,4,8,11,14-15H2,(H,28,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GETVXSKGUFBOGE-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 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 "425.19148337"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H25F2N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "425.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC(CN(C1)C(=O)C2=CC3=C(C=C2)C=CN3)CCC(=O)NCC4=CC(=C(C=C4
)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 "C1CC(CN(C1)C(=O)C2=CC3=C(C=C2)C=CN3)CCC(=O)NCC4=CC(=C(C=C4
)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 { 652, 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 "425.19148337"
}
},
count {
heavy-atom 31,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}