PC-Compounds ::= {
{
id {
id cid 56721289
},
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
},
element {
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
13,
13,
13,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
25,
26,
26,
26
},
aid2 {
12,
14,
18,
26,
21,
25,
9,
11,
13,
8,
14,
33,
12,
15,
37,
10,
11,
27,
10,
12,
28,
29,
30,
31,
32,
34,
35,
36,
16,
17,
38,
39,
18,
19,
20,
21,
22,
23,
40,
25,
41,
42,
24,
43,
24,
44,
45,
46,
47,
48,
49
},
order {
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,
single,
double,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 6,
top 10,
bottom 11,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 10,
bottom 12,
below 28,
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
},
conformers {
{
x {
{ 61452, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 107114, 10, -4 },
{ 49641, 10, -4 },
{ 54641, 10, -4 },
{ 75464, 10, -4 },
{ 54641, 10, -4 },
{ 59641, 10, -4 },
{ 62731, 10, -4 },
{ 46551, 10, -4 },
{ 65519, 10, -4 },
{ 43763, 10, -4 },
{ 45981, 10, -4 },
{ 81342, 10, -4 },
{ 45981, 10, -4 },
{ 91287, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 96287, 10, -4 },
{ 97978, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 106069, 10, -4 },
{ 2, 10, 0 },
{ 60165, 10, -4 },
{ 56826, 10, -4 },
{ 65831, 10, -4 },
{ 68395, 10, -4 },
{ 40887, 10, -4 },
{ 43451, 10, -4 },
{ 6001, 10, -3 },
{ 48779, 10, -4 },
{ 40119, 10, -4 },
{ 38747, 10, -4 },
{ 77986, 10, -4 },
{ 83051, 10, -4 },
{ 75769, 10, -4 },
{ 6001, 10, -3 },
{ 93765, 10, -4 },
{ 96689, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 110676, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 36659, 10, -4 },
{ -5955, 10, -4 },
{ -20955, 10, -4 },
{ 36888, 10, -4 },
{ 19434, 10, -4 },
{ -5955, 10, -4 },
{ 26478, 10, -4 },
{ 4045, 10, -4 },
{ 19434, 10, -4 },
{ 9923, 10, -4 },
{ 9923, 10, -4 },
{ 27524, 10, -4 },
{ 27524, 10, -4 },
{ -10955, 10, -4 },
{ 34569, 10, -4 },
{ -20955, 10, -4 },
{ 33523, 10, -4 },
{ -25955, 10, -4 },
{ -25955, 10, -4 },
{ 24863, 10, -4 },
{ 40955, 10, -4 },
{ -35955, 10, -4 },
{ -35955, 10, -4 },
{ -40955, 10, -4 },
{ 26942, 10, -4 },
{ -25955, 10, -4 },
{ 123, 10, -3 },
{ 24958, 10, -4 },
{ 4554, 10, -4 },
{ 12445, 10, -4 },
{ 12445, 10, -4 },
{ 4554, 10, -4 },
{ -9055, 10, -4 },
{ 31168, 10, -4 },
{ 3254, 10, -3 },
{ 2388, 10, -3 },
{ 20814, 10, -4 },
{ 40528, 10, -4 },
{ 37287, 10, -4 },
{ -22855, 10, -4 },
{ 19199, 10, -4 },
{ 47019, 10, -4 },
{ -39055, 10, -4 },
{ -39055, 10, -4 },
{ -47155, 10, -4 },
{ 22794, 10, -4 },
{ -20586, 10, -4 },
{ -29055, 10, -4 },
{ -31324, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
8,
9,
16,
16,
17,
17,
18,
19,
20,
22,
23
},
aid2 {
21,
25,
6,
12,
18,
19,
20,
21,
22,
23,
25,
24,
24
}
}
}
}
}
},
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 { 501, 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 5
},
{
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 '00000371E07B38000000000000000000000000000001624000003000
0000000000000001C000001E00100000000C2CE19806320683C004408802295290008208002420
000888818E0CC80C663E84F53B963968E6F61188A987BCC9208E00000000000800000000000000
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 "(2S,4S)-N-(3-furylmethyl)-4-[(2-methoxybenzoyl)amino]-1-me
thyl-pyrrolidine-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,4S)-N-(3-furanylmethyl)-4-[[(2-methoxyphenyl)-oxomethy
l]amino]-1-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,4S)-N-(furan-3-ylmethyl)-4-[(2-me
thoxybenzoyl)amino]-1-methylpyrrolidine-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,4S)-N-(furan-3-ylmethyl)-4-[(2-methoxybenzoyl)amino]-1
-methylpyrrolidine-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,4S)-N-(furan-3-ylmethyl)-4-[(2-methoxyphenyl)carbonyla
mino]-1-methyl-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,4S)-N-(3-furfuryl)-1-methyl-4-(o-anisoylamino)pyrrolid
ine-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/C19H23N3O4/c1-22-11-14(21-18(23)15-5-3-4-6-17(15)
25-2)9-16(22)19(24)20-10-13-7-8-26-12-13/h3-8,12,14,16H,9-11H2,1-2H3,(H,20,24)
(H,21,23)/t14-,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 "VFNVQKMBKAUWFQ-HOCLYGCPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 13, 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 "357.16885622"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H23N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "357.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CC(CC1C(=O)NCC2=COC=C2)NC(=O)C3=CC=CC=C3OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C[C@H](C[C@H]1C(=O)NCC2=COC=C2)NC(=O)C3=CC=CC=C3OC"
},
{
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 { 838, 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 "357.16885622"
}
},
count {
heavy-atom 26,
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
}
}
}