PC-Compounds ::= {
{
id {
id cid 54664571
},
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,
63
},
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,
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,
12,
12,
13,
13,
14,
14,
15,
16,
16,
16,
17,
17,
18,
18,
20,
20,
21,
22,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
32,
32,
32
},
aid2 {
18,
50,
19,
21,
31,
32,
9,
11,
13,
14,
15,
21,
19,
24,
25,
9,
10,
14,
33,
15,
34,
11,
18,
35,
19,
36,
13,
16,
17,
37,
38,
39,
40,
41,
20,
17,
42,
43,
44,
45,
46,
47,
23,
48,
22,
23,
26,
49,
51,
52,
53,
54,
55,
56,
27,
28,
29,
57,
30,
58,
31,
59,
31,
60,
61,
62,
63
},
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 10,
bottom 14,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 8,
bottom 15,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 18,
bottom 11,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 5,
top 19,
bottom 10,
below 36,
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,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
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 },
{ 7981, 10, -3 },
{ 75727, 10, -4 },
{ 83495, 10, -4 },
{ 70404, 10, -4 },
{ 78782, 10, -4 },
{ 87911, 10, -4 },
{ 104128, 10, -4 },
{ 9741, 10, -3 },
{ 6025, 10, -3 },
{ 66645, 10, -4 },
{ 5644, 10, -3 },
{ 53221, 10, -4 },
{ 113233, 10, -4 },
{ 111422, 10, -4 },
{ 49777, 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 },
{ 73688, 10, -4 },
{ 71413, 10, -4 },
{ 70593, 10, -4 },
{ 89559, 10, -4 },
{ 82847, 10, -4 },
{ 72598, 10, -4 },
{ 80293, 10, -4 },
{ 91387, 10, -4 },
{ 92363, 10, -4 },
{ 10498, 10, -3 },
{ 110324, 10, -4 },
{ 58403, 10, -4 },
{ 47162, 10, -4 },
{ 112124, 10, -4 },
{ 108217, 10, -4 },
{ 116877, 10, -4 },
{ 118249, 10, -4 },
{ 117086, 10, -4 },
{ 113944, 10, -4 },
{ 105758, 10, -4 },
{ 38049, 10, -4 },
{ 58974, 10, -4 },
{ 27256, 10, -4 },
{ 4818, 10, -3 },
{ 18734, 10, -4 },
{ 13931, 10, -4 },
{ 21266, 10, -4 }
},
y {
{ 5688, 10, -4 },
{ -33841, 10, -4 },
{ 25532, 10, -4 },
{ 438, 10, -2 },
{ -16624, 10, -4 },
{ 8211, 10, -4 },
{ -2366, 10, -3 },
{ -13, 10, -2 },
{ -7178, 10, -4 },
{ -7164, 10, -4 },
{ -16615, 10, -4 },
{ -33853, 10, -4 },
{ -24724, 10, -4 },
{ 8211, 10, -4 },
{ -13, 10, -2 },
{ -438, 10, -2 },
{ -39717, 10, -4 },
{ -409, 10, -3 },
{ -24706, 10, -4 },
{ -3622, 10, -4 },
{ 16058, 10, -4 },
{ 13971, 10, -4 },
{ 4064, 10, -4 },
{ -3175, 10, -3 },
{ -14525, 10, -4 },
{ 21428, 10, -4 },
{ 19387, 10, -4 },
{ 30927, 10, -4 },
{ 26844, 10, -4 },
{ 38384, 10, -4 },
{ 36342, 10, -4 },
{ 41758, 10, -4 },
{ 3687, 10, -4 },
{ -12183, 10, -4 },
{ -11554, 10, -4 },
{ -22141, 10, -4 },
{ -34833, 10, -4 },
{ -20272, 10, -4 },
{ -282, 10, -2 },
{ 95, 10, -2 },
{ 14377, 10, -4 },
{ -44243, 10, -4 },
{ -49813, 10, -4 },
{ -44851, 10, -4 },
{ -35402, 10, -4 },
{ -10231, 10, -4 },
{ -4317, 10, -4 },
{ -9541, 10, -4 },
{ 2752, 10, -4 },
{ 7593, 10, -4 },
{ -35395, 10, -4 },
{ -36766, 10, -4 },
{ -28106, 10, -4 },
{ -17047, 10, -4 },
{ -8861, 10, -4 },
{ -12003, 10, -4 },
{ 13498, 10, -4 },
{ 32192, 10, -4 },
{ 25578, 10, -4 },
{ 44273, 10, -4 },
{ 47828, 10, -4 },
{ 40493, 10, -4 },
{ 35689, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
9,
10,
11,
15,
20,
21,
22,
26,
26,
27,
28,
29,
30
},
aid2 {
15,
21,
33,
34,
18,
19,
20,
23,
22,
23,
27,
28,
29,
30,
31,
31
}
}
}
}
}
},
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 { 825, 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 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 '00000371E07B3800000000000000000000001800000162C000003040
00000000160040010000001E00000800000D2CE198063206830006008802255250008208002022
000888018E08C80C763284F53B94702026C61188A987BAD9829EA0000000000000004000000000
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 "(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-7-
(4-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]ind
olizine-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 "(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-7-
(4-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]ind
olizine-2-carboxamide"
},
{
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 "(2R,3R,3aS,9bS)-
1-(cyclopropylmethyl)-3-(hydroxymethyl)-7-(4-methoxyphenyl)-N,N-
dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indo
lizine-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 "(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-7-
(4-methoxyphenyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]ind
olizine-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 "(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-7-
(4-methoxyphenyl)-N,N-dimethyl-6-oxidanylidene-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 "(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-6-keto-7-(4-methoxyp
henyl)-N,N-dimethyl-3-methylol-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/C25H31N3O4/c1-26(2)25(31)23-20(14-29)19-13-27-21(
22(19)28(23)12-15-4-5-15)11-10-18(24(27)30)16-6-8-17(32-3)9-7-16/h6-11,15,19-2
0,22-23,29H,4-5,12-14H2,1-3H3/t19-,20-,22+,23-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KNXNXAMXENKPEP-YXPKMTABSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 16, 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 "437.23145648"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H31N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "437.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C(=O)C1C(C2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)OC)C2N1CC5CC5
)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)
OC)[C@H]2N1CC5CC5)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 { 733, 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 "437.23145648"
}
},
count {
heavy-atom 32,
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
}
}
}