PC-Compounds ::= {
{
id {
id cid 60194044
},
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,
64,
65,
66,
67,
68,
69
},
element {
o,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
16,
18,
18,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
31,
31,
32,
32,
32,
33,
33,
35,
35,
35,
36,
36
},
aid2 {
15,
50,
17,
19,
30,
36,
34,
36,
10,
12,
16,
13,
14,
19,
17,
26,
49,
10,
11,
13,
37,
14,
38,
12,
15,
39,
17,
40,
41,
42,
18,
43,
44,
21,
45,
46,
22,
47,
20,
22,
23,
24,
25,
48,
27,
28,
30,
51,
31,
52,
35,
53,
54,
29,
55,
56,
32,
57,
33,
58,
59,
34,
34,
62,
33,
60,
61,
63,
64,
65,
66,
67,
68,
69
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 13,
bottom 11,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 14,
bottom 9,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 12,
bottom 15,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 6,
top 11,
bottom 17,
below 40,
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,
63,
64,
65,
66,
67,
68,
69
},
conformers {
{
x {
{ 92899, 10, -4 },
{ 80017, 10, -4 },
{ 5652, 10, -3 },
{ 29251, 10, -4 },
{ 22679, 10, -4 },
{ 68266, 10, -4 },
{ 60169, 10, -4 },
{ 9403, 10, -3 },
{ 7326, 10, -3 },
{ 65169, 10, -4 },
{ 81287, 10, -4 },
{ 78207, 10, -4 },
{ 70169, 10, -4 },
{ 57079, 10, -4 },
{ 90803, 10, -4 },
{ 62402, 10, -4 },
{ 84084, 10, -4 },
{ 46925, 10, -4 },
{ 5332, 10, -3 },
{ 43115, 10, -4 },
{ 52455, 10, -4 },
{ 39896, 10, -4 },
{ 36452, 10, -4 },
{ 46591, 10, -4 },
{ 48372, 10, -4 },
{ 99908, 10, -4 },
{ 39579, 10, -4 },
{ 26663, 10, -4 },
{ 32916, 10, -4 },
{ 36644, 10, -4 },
{ 38425, 10, -4 },
{ 2, 10, 0 },
{ 23127, 10, -4 },
{ 32561, 10, -4 },
{ 109853, 10, -4 },
{ 20638, 10, -4 },
{ 80143, 10, -4 },
{ 58299, 10, -4 },
{ 85665, 10, -4 },
{ 75394, 10, -4 },
{ 76234, 10, -4 },
{ 69521, 10, -4 },
{ 91655, 10, -4 },
{ 96998, 10, -4 },
{ 60703, 10, -4 },
{ 67979, 10, -4 },
{ 45078, 10, -4 },
{ 33836, 10, -4 },
{ 96551, 10, -4 },
{ 98798, 10, -4 },
{ 49123, 10, -4 },
{ 52007, 10, -4 },
{ 94335, 10, -4 },
{ 101616, 10, -4 },
{ 45042, 10, -4 },
{ 43415, 10, -4 },
{ 24724, 10, -4 },
{ 38187, 10, -4 },
{ 30616, 10, -4 },
{ 14537, 10, -4 },
{ 16164, 10, -4 },
{ 35893, 10, -4 },
{ 22934, 10, -4 },
{ 1699, 10, -3 },
{ 110501, 10, -4 },
{ 116019, 10, -4 },
{ 109205, 10, -4 },
{ 14737, 10, -4 },
{ 18124, 10, -4 }
},
y {
{ 5203, 10, -4 },
{ -34326, 10, -4 },
{ 25047, 10, -4 },
{ -37899, 10, -4 },
{ -23207, 10, -4 },
{ -17109, 10, -4 },
{ 7726, 10, -4 },
{ -24145, 10, -4 },
{ -1785, 10, -4 },
{ -7663, 10, -4 },
{ -7649, 10, -4 },
{ -171, 10, -2 },
{ 7726, 10, -4 },
{ -1785, 10, -4 },
{ -4575, 10, -4 },
{ -25209, 10, -4 },
{ -25191, 10, -4 },
{ -4107, 10, -4 },
{ 15573, 10, -4 },
{ 13486, 10, -4 },
{ -24181, 10, -4 },
{ 3579, 10, -4 },
{ 20943, 10, -4 },
{ -32282, 10, -4 },
{ -15053, 10, -4 },
{ -32236, 10, -4 },
{ 30442, 10, -4 },
{ 18902, 10, -4 },
{ 37899, 10, -4 },
{ -31254, 10, -4 },
{ -14025, 10, -4 },
{ 26359, 10, -4 },
{ 35858, 10, -4 },
{ -22125, 10, -4 },
{ -3119, 10, -3 },
{ -32936, 10, -4 },
{ 3202, 10, -4 },
{ -12668, 10, -4 },
{ -12039, 10, -4 },
{ -22626, 10, -4 },
{ 9015, 10, -4 },
{ 13892, 10, -4 },
{ -10716, 10, -4 },
{ -4802, 10, -4 },
{ -31172, 10, -4 },
{ -27918, 10, -4 },
{ -10026, 10, -4 },
{ 2267, 10, -4 },
{ -18481, 10, -4 },
{ 7108, 10, -4 },
{ -37941, 10, -4 },
{ -10031, 10, -4 },
{ -34953, 10, -4 },
{ -38195, 10, -4 },
{ 2751, 10, -3 },
{ 35313, 10, -4 },
{ 13013, 10, -4 },
{ 41164, 10, -4 },
{ 43656, 10, -4 },
{ 29291, 10, -4 },
{ 21488, 10, -4 },
{ -8365, 10, -4 },
{ 42054, 10, -4 },
{ 36744, 10, -4 },
{ -37356, 10, -4 },
{ -30542, 10, -4 },
{ -25024, 10, -4 },
{ -31032, 10, -4 },
{ -38604, 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 {
7,
7,
9,
10,
11,
12,
14,
18,
19,
20,
21,
21,
24,
25,
30,
31
},
aid2 {
14,
19,
37,
38,
15,
17,
18,
22,
20,
22,
24,
25,
30,
31,
34,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 99, 10, 1 }
},
{
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 6
},
{
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 '00000371F07B3800000000000000000000000000000162C480003040
80000000160048010000001E00100800000D2CE19807320E83C006008802255250008208002022
000888818E8CC81D763284F13BB4702A66D6118EA987BAD9929EA0000100000040004000020000
008000000000000000'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)-1-(1,3-benzodioxol-5-ylmethyl)-7-(cyclohex
en-1-yl)-N-ethyl-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a
]indolizine-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,3S,3aR,9bR)-1-(1,3-benzodioxol-5-ylmethyl)-7-(1-cycloh
exenyl)-N-ethyl-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]
indolizine-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 "(2S,3S,3aR,9bR)-
1-(1,3-benzodioxol-5-ylmethyl)-7-(cyclohexen-1-yl)-N-ethyl-3-(hydroxyme
thyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indoliz
ine-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)-1-(1,3-benzodioxol-5-ylmethyl)-7-(cyclohex
en-1-yl)-N-ethyl-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a
]indolizine-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,3S,3aR,9bR)-1-(1,3-benzodioxol-5-ylmethyl)-7-(cyclohex
en-1-yl)-N-ethyl-3-(hydroxymethyl)-6-oxidanylidene-3,3a,4,9b-tetrahydro-2H-pyr
rolo[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)-7-(cyclohexen-1-yl)-N-ethyl-6-keto-3-methy
lol-1-piperonyl-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/C28H33N3O5/c1-2-29-27(33)26-21(15-32)20-14-30-22(
10-9-19(28(30)34)18-6-4-3-5-7-18)25(20)31(26)13-17-8-11-23-24(12-17)36-16-35-2
3/h6,8-12,20-21,25-26,32H,2-5,7,13-16H2,1H3,(H,29,33)/t20-,21-,25+,26-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YRVPWXLEVNSCPT-MSNAGZIKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 24, 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 "491.24202116"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H33N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "491.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(=O)C1C(C2CN3C(=CC=C(C3=O)C4=CCCCC4)C2N1CC5=CC6=C(C=C5
)OCO6)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CCCCC4)[C@@
H]2N1CC5=CC6=C(C=C5)OCO6)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 { 913, 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 "491.24202116"
}
},
count {
heavy-atom 36,
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
}
}
}