PC-Compounds ::= {
{
id {
id cid 70890533
},
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
},
element {
o,
n,
n,
n,
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,
2,
3,
3,
3,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22
},
aid2 {
9,
7,
8,
29,
9,
11,
30,
10,
16,
6,
7,
9,
23,
8,
10,
24,
25,
26,
27,
28,
12,
13,
14,
31,
15,
32,
18,
19,
33,
34,
35,
17,
36,
17,
37,
38,
20,
39,
21,
40,
22,
41,
22,
42,
43
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 7,
bottom 9,
below 23,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 8,
bottom 10,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 14,
bottom 13,
below 31,
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
},
conformers {
{
x {
{ 59236, 10, -4 },
{ 83916, 10, -4 },
{ 53884, 10, -4 },
{ 87576, 10, -4 },
{ 70826, 10, -4 },
{ 78916, 10, -4 },
{ 73916, 10, -4 },
{ 87006, 10, -4 },
{ 61316, 10, -4 },
{ 78916, 10, -4 },
{ 44374, 10, -4 },
{ 70256, 10, -4 },
{ 36942, 10, -4 },
{ 42294, 10, -4 },
{ 70256, 10, -4 },
{ 87576, 10, -4 },
{ 78916, 10, -4 },
{ 27431, 10, -4 },
{ 39021, 10, -4 },
{ 2, 10, 0 },
{ 3159, 10, -3 },
{ 22079, 10, -4 },
{ 66442, 10, -4 },
{ 8649, 10, -3 },
{ 67852, 10, -4 },
{ 74564, 10, -4 },
{ 9267, 10, -3 },
{ 90106, 10, -4 },
{ 8756, 10, -3 },
{ 55173, 10, -4 },
{ 45662, 10, -4 },
{ 64887, 10, -4 },
{ 48359, 10, -4 },
{ 41005, 10, -4 },
{ 3623, 10, -3 },
{ 64887, 10, -4 },
{ 92946, 10, -4 },
{ 78916, 10, -4 },
{ 26142, 10, -4 },
{ 44918, 10, -4 },
{ 14103, 10, -4 },
{ 32879, 10, -4 },
{ 17472, 10, -4 }
},
y {
{ 677, 10, -3 },
{ -15612, 10, -4 },
{ -9703, 10, -4 },
{ 14776, 10, -4 },
{ -6101, 10, -4 },
{ -224, 10, -4 },
{ -15612, 10, -4 },
{ -6101, 10, -4 },
{ -3011, 10, -4 },
{ 9776, 10, -4 },
{ -6612, 10, -4 },
{ 14776, 10, -4 },
{ -13304, 10, -4 },
{ 3169, 10, -4 },
{ 24776, 10, -4 },
{ 24776, 10, -4 },
{ 29776, 10, -4 },
{ -10214, 10, -4 },
{ -23085, 10, -4 },
{ -16905, 10, -4 },
{ -29776, 10, -4 },
{ -26686, 10, -4 },
{ -10486, 10, -4 },
{ 3635, 10, -4 },
{ -16901, 10, -4 },
{ -21778, 10, -4 },
{ -8623, 10, -4 },
{ -732, 10, -4 },
{ -20628, 10, -4 },
{ -15767, 10, -4 },
{ -12677, 10, -4 },
{ 11676, 10, -4 },
{ 4458, 10, -4 },
{ 9234, 10, -4 },
{ 188, 10, -3 },
{ 27877, 10, -4 },
{ 27877, 10, -4 },
{ 35976, 10, -4 },
{ -4149, 10, -4 },
{ -25001, 10, -4 },
{ -14989, 10, -4 },
{ -35841, 10, -4 },
{ -30835, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wedge-up,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
6,
10,
11,
12,
13,
13,
15,
16,
18,
19,
20,
21
},
aid2 {
10,
16,
9,
24,
12,
3,
15,
18,
19,
17,
17,
20,
21,
22,
22
}
}
}
}
}
},
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 { 367, 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 3
},
{
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 4
},
{
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 '00000371E07B20000000000000000000000000000001600000003C40
0000000000000001C000001E00100000000D28C19E043E8092C81000A803357754008280203102
2008D8A13864980820FAC0D191842008609600C8C8071C88C08E80000000000000000000000000
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 "(4S)-N-[(1S)-1-phenylethyl]-4-(2-pyridyl)pyrrolidine-3-car
boxamide"
},
{
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 "(4S)-N-[(1S)-1-phenylethyl]-4-(2-pyridinyl)-3-pyrrolidinec
arboxamide"
},
{
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 "(4S)-N-[(1S)-1-phenylethyl]-4-pyridin
-2-ylpyrrolidine-3-carboxamide"
},
{
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 "(4S)-N-[(1S)-1-phenylethyl]-4-pyridin-2-ylpyrrolidine-3-ca
rboxamide"
},
{
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 "(4S)-N-[(1S)-1-phenylethyl]-4-pyridin-2-yl-pyrrolidine-3-c
arboxamide"
},
{
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 "(4S)-N-[(1S)-1-phenylethyl]-4-(2-pyridyl)pyrrolidine-3-car
boxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H21N3O/c1-13(14-7-3-2-4-8-14)21-18(22)16-12-19
-11-15(16)17-9-5-6-10-20-17/h2-10,13,15-16,19H,11-12H2,1H3,(H,21,22)/t13-,15+,
16?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SRXNUUIAGNBGJG-GVJPCGBOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 15, 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 "295.168462302"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H21N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "295.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1=CC=CC=C1)NC(=O)C2CNCC2C3=CC=CC=N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H](C1=CC=CC=C1)NC(=O)C2CNC[C@H]2C3=CC=CC=N3"
},
{
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 { 54, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "295.168462302"
}
},
count {
heavy-atom 22,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}