PC-Compounds ::= {
{
id {
id cid 10220503
},
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
},
element {
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
15,
16,
17,
17,
17,
18,
18,
18
},
aid2 {
12,
13,
16,
8,
16,
26,
5,
6,
7,
19,
6,
8,
20,
21,
22,
9,
10,
23,
24,
11,
12,
14,
25,
13,
27,
28,
15,
29,
30,
15,
31,
32,
17,
18,
33,
34,
35,
36,
37
},
order {
single,
single,
double,
single,
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,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 6,
bottom 7,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 6,
bottom 8,
below 20,
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
},
conformers {
{
x {
{ 69103, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 50981, 10, -4 },
{ 45981, 10, -4 },
{ 55981, 10, -4 },
{ 50981, 10, -4 },
{ 3732, 10, -3 },
{ 59641, 10, -4 },
{ 4232, 10, -3 },
{ 69103, 10, -4 },
{ 59641, 10, -4 },
{ 74939, 10, -4 },
{ 4232, 10, -3 },
{ 50981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 59191, 10, -4 },
{ 47585, 10, -4 },
{ 61807, 10, -4 },
{ 57057, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 36951, 10, -4 },
{ 4269, 10, -3 },
{ 74477, 10, -4 },
{ 66593, 10, -4 },
{ 79548, 10, -4 },
{ 79548, 10, -4 },
{ 36951, 10, -4 },
{ 50981, 10, -4 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ -34878, 10, -4 },
{ 1683, 10, -3 },
{ 1683, 10, -3 },
{ -683, 10, -3 },
{ 183, 10, -3 },
{ 183, 10, -3 },
{ -1683, 10, -3 },
{ 683, 10, -3 },
{ -2183, 10, -3 },
{ -2183, 10, -3 },
{ -18783, 10, -4 },
{ -3183, 10, -3 },
{ -2683, 10, -3 },
{ -3183, 10, -3 },
{ -3683, 10, -3 },
{ 2183, 10, -3 },
{ 3183, 10, -3 },
{ 3683, 10, -3 },
{ -903, 10, -3 },
{ 7819, 10, -4 },
{ -29, 10, -3 },
{ 7936, 10, -4 },
{ 7907, 10, -4 },
{ 1004, 10, -4 },
{ -1873, 10, -3 },
{ 1993, 10, -3 },
{ -1569, 10, -3 },
{ -13114, 10, -4 },
{ -30977, 10, -4 },
{ -22683, 10, -4 },
{ -3493, 10, -3 },
{ -4303, 10, -3 },
{ 30753, 10, -4 },
{ 37656, 10, -4 },
{ 422, 10, -2 },
{ 3993, 10, -3 },
{ 31461, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
7,
7,
9,
10,
12,
14
},
aid2 {
19,
8,
9,
10,
12,
14,
15,
15
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 318, 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 "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07230000000000000000000000018000001200000003000
00000000000048010000001E00100000000D04E19806320682C004008802215210000208002020
000888810E08880C262284B11A863820A4D61188A80790C0F00E80000100001800000000020000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[[(1R,2R)-2-(2,3-dihydrobenzofuran-4-yl)cyclopropyl]meth
yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[[(1R,2R)-2-(2,3-dihydrobenzofuran-4-yl)cyclopropyl]meth
yl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[[(1R,2R)-2-(2,3-dihydro-1-benzofur
an-4-yl)cyclopropyl]methyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[[(1R,2R)-2-(2,3-dihydro-1-benzofuran-4-yl)cyclopropyl]m
ethyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[[(1R,2R)-2-(2,3-dihydro-1-benzofuran-4-yl)cyclopropyl]m
ethyl]propanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-[[(1R,2R)-2-coumaran-4-ylcyclopropyl]methyl]propionamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H19NO2/c1-2-15(17)16-9-10-8-13(10)11-4-3-5-14-
12(11)6-7-18-14/h3-5,10,13H,2,6-9H2,1H3,(H,16,17)/t10-,13+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PTOIAAWZLUQTIO-GXFFZTMASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 22, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "245.141578849"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H19NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "245.32"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(=O)NCC1CC1C2=C3CCOC3=CC=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(=O)NC[C@@H]1C[C@H]1C2=C3CCOC3=CC=C2"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 383, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "245.141578849"
}
},
count {
heavy-atom 18,
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
}
}
}