PC-Compounds ::= {
{
id {
id cid 56707333
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
21,
21,
22,
23,
23,
24,
24,
25
},
aid2 {
11,
20,
25,
6,
9,
10,
7,
34,
35,
11,
13,
14,
8,
11,
26,
8,
9,
27,
28,
29,
30,
31,
12,
32,
33,
15,
16,
17,
36,
37,
18,
38,
39,
19,
20,
21,
40,
41,
42,
43,
44,
45,
46,
22,
47,
23,
22,
48,
49,
24,
50,
25,
51,
52
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 3,
top 8,
bottom 11,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 9,
bottom 8,
below 27,
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,
46,
47,
48,
49,
50,
51,
52
},
conformers {
{
x {
{ 53884, 10, -4 },
{ 91738, 10, -4 },
{ 57667, 10, -4 },
{ 42773, 10, -4 },
{ 36942, 10, -4 },
{ 48532, 10, -4 },
{ 4684, 10, -3 },
{ 4184, 10, -3 },
{ 56622, 10, -4 },
{ 66327, 10, -4 },
{ 46453, 10, -4 },
{ 74988, 10, -4 },
{ 34863, 10, -4 },
{ 29511, 10, -4 },
{ 83648, 10, -4 },
{ 74988, 10, -4 },
{ 25352, 10, -4 },
{ 2, 10, 0 },
{ 92308, 10, -4 },
{ 83648, 10, -4 },
{ 83648, 10, -4 },
{ 92308, 10, -4 },
{ 75558, 10, -4 },
{ 78648, 10, -4 },
{ 88648, 10, -4 },
{ 5335, 10, -3 },
{ 50742, 10, -4 },
{ 37692, 10, -4 },
{ 36824, 10, -4 },
{ 5727, 10, -3 },
{ 62822, 10, -4 },
{ 70313, 10, -4 },
{ 62342, 10, -4 },
{ 36607, 10, -4 },
{ 46417, 10, -4 },
{ 41059, 10, -4 },
{ 35726, 10, -4 },
{ 266, 10, -2 },
{ 34396, 10, -4 },
{ 69618, 10, -4 },
{ 27268, 10, -4 },
{ 19456, 10, -4 },
{ 23436, 10, -4 },
{ 21916, 10, -4 },
{ 14103, 10, -4 },
{ 18084, 10, -4 },
{ 97678, 10, -4 },
{ 83648, 10, -4 },
{ 97678, 10, -4 },
{ 69661, 10, -4 },
{ 75004, 10, -4 },
{ 92292, 10, -4 }
},
y {
{ 18434, 10, -4 },
{ 18772, 10, -4 },
{ -2106, 10, -4 },
{ -23266, 10, -4 },
{ 14833, 10, -4 },
{ 1961, 10, -4 },
{ -14131, 10, -4 },
{ -547, 10, -3 },
{ -12052, 10, -4 },
{ 2894, 10, -4 },
{ 11742, 10, -4 },
{ -2106, 10, -4 },
{ 24614, 10, -4 },
{ 8141, 10, -4 },
{ 2894, 10, -4 },
{ -12106, 10, -4 },
{ 27704, 10, -4 },
{ 11232, 10, -4 },
{ -2106, 10, -4 },
{ 12894, 10, -4 },
{ -17106, 10, -4 },
{ -12106, 10, -4 },
{ 18772, 10, -4 },
{ 28282, 10, -4 },
{ 28282, 10, -4 },
{ 5863, 10, -4 },
{ -18949, 10, -4 },
{ -863, 10, -4 },
{ -9115, 10, -4 },
{ -18218, 10, -4 },
{ -12052, 10, -4 },
{ 7643, 10, -4 },
{ 7643, 10, -4 },
{ -23914, 10, -4 },
{ -28282, 10, -4 },
{ 2483, 10, -3 },
{ 30754, 10, -4 },
{ 2667, 10, -4 },
{ 4324, 10, -4 },
{ -15206, 10, -4 },
{ 33601, 10, -4 },
{ 2962, 10, -3 },
{ 21808, 10, -4 },
{ 17128, 10, -4 },
{ 13147, 10, -4 },
{ 5335, 10, -4 },
{ 994, 10, -4 },
{ -23306, 10, -4 },
{ -15206, 10, -4 },
{ 16856, 10, -4 },
{ 33298, 10, -4 },
{ 33298, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
6,
7,
12,
12,
15,
16,
19,
20,
21,
23,
24
},
aid2 {
20,
25,
11,
4,
15,
16,
19,
21,
22,
23,
22,
24,
25
}
}
}
}
}
},
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 { 441, 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 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 '00000371E07B30000000000000000000000000000001624000003000
0000000000000001C000001E00100000000C2CE198063204834004408802A95290008208002420
000888818E0CC80C663284F53B963928E4D61188A987BCC9F08E80000000001000000000000000
200000000000000000'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 "(2S,4R)-4-amino-N,N-diethyl-1-[[2-(2-furyl)phenyl]methyl]p
yrrolidine-2-carboxamide"
},
{
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 "(2S,4R)-4-amino-N,N-diethyl-1-[[2-(2-furanyl)phenyl]methyl
]-2-pyrrolidinecarboxamide"
},
{
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 "(2S,4R)-4-amino-N,N-diethyl-1-
[[2-(furan-2-yl)phenyl]methyl]pyrrolidine-2-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 "(2S,4R)-4-amino-N,N-diethyl-1-[[2-(furan-2-yl)phenyl]methy
l]pyrrolidine-2-carboxamide"
},
{
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 "(2S,4R)-4-azanyl-N,N-diethyl-1-[[2-(furan-2-yl)phenyl]meth
yl]pyrrolidine-2-carboxamide"
},
{
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 "(2S,4R)-4-amino-N,N-diethyl-1-[2-(2-furyl)benzyl]pyrrolidi
ne-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H27N3O2/c1-3-22(4-2)20(24)18-12-16(21)14-23(18
)13-15-8-5-6-9-17(15)19-10-7-11-25-19/h5-11,16,18H,3-4,12-14,21H2,1-2H3/t16-,1
8+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ORRWCWDAWASSLT-AEFFLSMTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "341.21032711"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H27N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "341.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CC)C(=O)C1CC(CN1CC2=CC=CC=C2C3=CC=CO3)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(CC)C(=O)[C@@H]1C[C@H](CN1CC2=CC=CC=C2C3=CC=CO3)N"
},
{
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 { 627, 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 "341.21032711"
}
},
count {
heavy-atom 25,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}