PC-Compounds ::= {
{
id {
id cid 9543408
},
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
},
element {
f,
o,
o,
n,
n,
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,
h,
h
},
isotope {
{
aid 1,
value 18
}
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
19,
20,
20,
21,
22,
22,
22,
23,
23,
24,
24,
24
},
aid2 {
23,
13,
18,
24,
6,
9,
11,
10,
13,
36,
7,
10,
25,
8,
26,
27,
9,
28,
29,
30,
31,
32,
33,
12,
34,
35,
15,
37,
14,
16,
18,
38,
39,
17,
40,
19,
20,
21,
22,
41,
42,
21,
43,
44,
23,
45,
46,
47,
48,
49,
50,
51
},
order {
single,
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,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 4,
top 7,
bottom 10,
below 25,
parity clockwise,
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
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 64347, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 72437, 10, -4 },
{ 79128, 10, -4 },
{ 74128, 10, -4 },
{ 54641, 10, -4 },
{ 56915, 10, -4 },
{ 58994, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 51563, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 58102, 10, -4 },
{ 69337, 10, -4 },
{ 77453, 10, -4 },
{ 83277, 10, -4 },
{ 84144, 10, -4 },
{ 79792, 10, -4 },
{ 72212, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 51167, 10, -4 },
{ 5363, 10, -3 },
{ 6001, 10, -3 },
{ 64891, 10, -4 },
{ 52852, 10, -4 },
{ 45666, 10, -4 },
{ 6001, 10, -3 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -54055, 10, -4 },
{ 5945, 10, -4 },
{ -9055, 10, -4 },
{ 30891, 10, -4 },
{ 5945, 10, -4 },
{ 20945, 10, -4 },
{ 16878, 10, -4 },
{ 24309, 10, -4 },
{ 3297, 10, -3 },
{ 15945, 10, -4 },
{ 37582, 10, -4 },
{ 47363, 10, -4 },
{ 945, 10, -4 },
{ -9055, 10, -4 },
{ 54055, 10, -4 },
{ -14055, 10, -4 },
{ -24055, 10, -4 },
{ -14055, 10, -4 },
{ -29055, 10, -4 },
{ -29055, 10, -4 },
{ -24055, 10, -4 },
{ -39055, 10, -4 },
{ -44055, 10, -4 },
{ -14055, 10, -4 },
{ 24322, 10, -4 },
{ 11509, 10, -4 },
{ 13234, 10, -4 },
{ 19702, 10, -4 },
{ 27954, 10, -4 },
{ 35491, 10, -4 },
{ 38866, 10, -4 },
{ 21771, 10, -4 },
{ 14869, 10, -4 },
{ 39904, 10, -4 },
{ 32324, 10, -4 },
{ 2845, 10, -4 },
{ 49279, 10, -4 },
{ 60119, 10, -4 },
{ 52139, 10, -4 },
{ -10955, 10, -4 },
{ -30131, 10, -4 },
{ -23229, 10, -4 },
{ -35255, 10, -4 },
{ -27155, 10, -4 },
{ -37978, 10, -4 },
{ -44881, 10, -4 },
{ -45131, 10, -4 },
{ -38229, 10, -4 },
{ -8685, 10, -4 },
{ -17155, 10, -4 },
{ -19424, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
14,
14,
16,
17,
18,
20
},
aid2 {
10,
16,
18,
17,
20,
21,
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 405, 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 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 9
},
{
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 '00000371E07B31000000000000000000000000000001600000003000
00000000000000010000001F00100000000C2CC19806320683C004008802215210008208002420
000888810E0CC80C663684B51B94316866F61188A98798C8E08E20000200000800004000040000
100000000000000000'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-[[(2S)-1-allylpyrrolidin-2-yl]methyl]-5-(3-(18F)fluorany
lpropyl)-2-methoxy-benzamide"
},
{
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 "5-(3-(18F)fluoranylpropyl)-2-methoxy-N-[[(2S)-1-prop-2-eny
l-2-pyrrolidinyl]methyl]benzamide"
},
{
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 "5-(3-(18F)fluoranylpropyl)-2-methoxy-N-[
[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide"
},
{
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 "5-(3-(18F)fluoranylpropyl)-2-methoxy-N-[[(2S)-1-prop-2-eny
lpyrrolidin-2-yl]methyl]benzamide"
},
{
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 "5-(3-(18F)fluoranylpropyl)-2-methoxy-N-[[(2S)-1-prop-2-eny
lpyrrolidin-2-yl]methyl]benzamide"
},
{
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-[[(2S)-1-allylpyrrolidin-2-yl]methyl]-5-(3-(18F)fluorany
lpropyl)-2-methoxy-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H27FN2O2/c1-3-11-22-12-5-7-16(22)14-21-19(23)1
7-13-15(6-4-10-20)8-9-18(17)24-2/h3,8-9,13,16H,1,4-7,10-12,14H2,2H3,(H,21,23)/
t16-/m0/s1/i20-1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VPBJNBUDASILSQ-QEQMVZRGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "333.208190"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H27FN2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "333.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C(C=C1)CCCF)C(=O)NCC2CCCN2CC=C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C=C(C=C1)CCC[18F])C(=O)NC[C@@H]2CCCN2CC=C"
},
{
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 { 416, 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 "333.208190"
}
},
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 1,
covalent-unit 1,
tautomers -1
}
}
}