PC-Compounds ::= {
{
id {
id cid 54662117
},
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,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
15,
17,
17,
18,
19,
19,
19,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
31,
31,
31
},
aid2 {
14,
47,
16,
18,
30,
31,
9,
11,
15,
12,
13,
18,
16,
23,
46,
9,
10,
12,
32,
13,
33,
11,
14,
34,
16,
35,
36,
37,
17,
38,
39,
19,
40,
41,
21,
42,
20,
22,
43,
44,
21,
24,
45,
48,
49,
50,
25,
51,
52,
26,
27,
53,
54,
55,
28,
56,
29,
57,
30,
58,
30,
59,
60,
61,
62
},
order {
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 12,
bottom 10,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 13,
bottom 8,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 11,
bottom 14,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 5,
top 10,
bottom 16,
below 35,
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,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
conformers {
{
x {
{ 106224, 10, -4 },
{ 93342, 10, -4 },
{ 69845, 10, -4 },
{ 29789, 10, -4 },
{ 81591, 10, -4 },
{ 73495, 10, -4 },
{ 107355, 10, -4 },
{ 86585, 10, -4 },
{ 78495, 10, -4 },
{ 94612, 10, -4 },
{ 91532, 10, -4 },
{ 83495, 10, -4 },
{ 70404, 10, -4 },
{ 104128, 10, -4 },
{ 75727, 10, -4 },
{ 9741, 10, -3 },
{ 6025, 10, -3 },
{ 66645, 10, -4 },
{ 7981, 10, -3 },
{ 5644, 10, -3 },
{ 53221, 10, -4 },
{ 73946, 10, -4 },
{ 113233, 10, -4 },
{ 49777, 10, -4 },
{ 123178, 10, -4 },
{ 39988, 10, -4 },
{ 52904, 10, -4 },
{ 33325, 10, -4 },
{ 46241, 10, -4 },
{ 36452, 10, -4 },
{ 2, 10, 0 },
{ 93468, 10, -4 },
{ 71624, 10, -4 },
{ 9899, 10, -3 },
{ 8872, 10, -3 },
{ 89559, 10, -4 },
{ 82847, 10, -4 },
{ 10498, 10, -3 },
{ 110324, 10, -4 },
{ 71413, 10, -4 },
{ 70593, 10, -4 },
{ 58403, 10, -4 },
{ 84125, 10, -4 },
{ 84944, 10, -4 },
{ 47162, 10, -4 },
{ 109877, 10, -4 },
{ 112124, 10, -4 },
{ 68924, 10, -4 },
{ 70311, 10, -4 },
{ 78969, 10, -4 },
{ 10766, 10, -3 },
{ 114942, 10, -4 },
{ 123826, 10, -4 },
{ 129344, 10, -4 },
{ 12253, 10, -3 },
{ 38049, 10, -4 },
{ 58974, 10, -4 },
{ 27256, 10, -4 },
{ 4818, 10, -3 },
{ 18734, 10, -4 },
{ 13931, 10, -4 },
{ 21266, 10, -4 }
},
y {
{ 4764, 10, -4 },
{ -34764, 10, -4 },
{ 24609, 10, -4 },
{ 42876, 10, -4 },
{ -17547, 10, -4 },
{ 7287, 10, -4 },
{ -24584, 10, -4 },
{ -2223, 10, -4 },
{ -8101, 10, -4 },
{ -8087, 10, -4 },
{ -17539, 10, -4 },
{ 7287, 10, -4 },
{ -2223, 10, -4 },
{ -5013, 10, -4 },
{ -25648, 10, -4 },
{ -25629, 10, -4 },
{ -4546, 10, -4 },
{ 15135, 10, -4 },
{ -34776, 10, -4 },
{ 13048, 10, -4 },
{ 3141, 10, -4 },
{ -42876, 10, -4 },
{ -32674, 10, -4 },
{ 20505, 10, -4 },
{ -31628, 10, -4 },
{ 18463, 10, -4 },
{ 30003, 10, -4 },
{ 25921, 10, -4 },
{ 37461, 10, -4 },
{ 35419, 10, -4 },
{ 40835, 10, -4 },
{ 2764, 10, -4 },
{ -13106, 10, -4 },
{ -12477, 10, -4 },
{ -23064, 10, -4 },
{ 8576, 10, -4 },
{ 13453, 10, -4 },
{ -11155, 10, -4 },
{ -5241, 10, -4 },
{ -21195, 10, -4 },
{ -29124, 10, -4 },
{ -10464, 10, -4 },
{ -39228, 10, -4 },
{ -313, 10, -2 },
{ 1829, 10, -4 },
{ -1892, 10, -3 },
{ 667, 10, -3 },
{ -39241, 10, -4 },
{ -47899, 10, -4 },
{ -46512, 10, -4 },
{ -35392, 10, -4 },
{ -38634, 10, -4 },
{ -37794, 10, -4 },
{ -3098, 10, -3 },
{ -25462, 10, -4 },
{ 12574, 10, -4 },
{ 31269, 10, -4 },
{ 24655, 10, -4 },
{ 4335, 10, -3 },
{ 46904, 10, -4 },
{ 39569, 10, -4 },
{ 34766, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
9,
10,
11,
13,
17,
18,
20,
24,
24,
26,
27,
28,
29
},
aid2 {
13,
18,
32,
33,
14,
16,
17,
21,
20,
21,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
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 { 756, 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 7
},
{
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 '00000371E07B3800000000000000000000000000000162C000003040
00000000160040010000001E00100800000D2CE19806320683C006008802255250008208002022
000888818E08C80C763284F53B94702026D61188A987BAD9829EA0000000000000004000000000
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 "(2S,3S,3aR,9bR)-N-ethyl-3-(hydroxymethyl)-7-(4-methoxyphen
yl)-6-oxo-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxam
ide"
},
{
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,3S,3aR,9bR)-N-ethyl-3-(hydroxymethyl)-7-(4-methoxyphen
yl)-6-oxo-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxam
ide"
},
{
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,3S,3aR,9bR)-
N-ethyl-3-(hydroxymethyl)-7-(4-methoxyphenyl)-6-oxo-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-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,3S,3aR,9bR)-N-ethyl-3-(hydroxymethyl)-7-(4-methoxyphen
yl)-6-oxo-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxam
ide"
},
{
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,3S,3aR,9bR)-N-ethyl-3-(hydroxymethyl)-7-(4-methoxyphen
yl)-6-oxidanylidene-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-
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,3S,3aR,9bR)-N-ethyl-6-keto-7-(4-methoxyphenyl)-3-methy
lol-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrol[2,3-a]indolizine-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/C24H31N3O4/c1-4-12-26-21-18(19(14-28)22(26)23(29)
25-5-2)13-27-20(21)11-10-17(24(27)30)15-6-8-16(31-3)9-7-15/h6-11,18-19,21-22,2
8H,4-5,12-14H2,1-3H3,(H,25,29)/t18-,19-,21+,22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PFRDZNCVIJHBLJ-MPJJRAAHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 19, 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 "425.23145648"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H31N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "425.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCN1C2C(CN3C2=CC=C(C3=O)C4=CC=C(C=C4)OC)C(C1C(=O)NCC)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCN1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CC=C(C=C4)OC)[C@@H](
[C@H]1C(=O)NCC)CO"
},
{
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 { 821, 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 "425.23145648"
}
},
count {
heavy-atom 31,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}