PC-Compounds ::= {
{
id {
id cid 3033948
},
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
},
element {
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
17,
17,
17,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
24,
25,
25,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
16,
23,
27,
24,
28,
23,
7,
13,
14,
16,
18,
42,
8,
9,
29,
10,
15,
16,
11,
30,
31,
13,
32,
33,
12,
19,
34,
14,
17,
35,
36,
37,
38,
39,
18,
20,
21,
40,
41,
22,
23,
24,
25,
43,
44,
45,
46,
26,
47,
48,
26,
49,
50,
51,
52,
53,
54,
55,
56
},
order {
double,
single,
single,
single,
single,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 5,
top 8,
bottom 9,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 10,
bottom 15,
below 16,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 12,
bottom 19,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 17,
bottom 14,
below 35,
parity counterclockwise,
type tetrahedral
},
planar {
left 19,
ltop 11,
lbottom 23,
right 24,
rtop 3,
rbottom 48,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 62874, 10, -4 },
{ 96814, 10, -4 },
{ 76654, 10, -4 },
{ 83987, 10, -4 },
{ 50274, 10, -4 },
{ 50274, 10, -4 },
{ 53364, 10, -4 },
{ 45274, 10, -4 },
{ 63518, 10, -4 },
{ 37183, 10, -4 },
{ 70547, 10, -4 },
{ 67328, 10, -4 },
{ 40274, 10, -4 },
{ 57123, 10, -4 },
{ 37183, 10, -4 },
{ 53364, 10, -4 },
{ 73991, 10, -4 },
{ 40274, 10, -4 },
{ 80321, 10, -4 },
{ 27029, 10, -4 },
{ 70864, 10, -4 },
{ 33424, 10, -4 },
{ 8704, 10, -3 },
{ 83374, 10, -4 },
{ 2, 10, 0 },
{ 23219, 10, -4 },
{ 103534, 10, -4 },
{ 79708, 10, -4 },
{ 54606, 10, -4 },
{ 68742, 10, -4 },
{ 61122, 10, -4 },
{ 34083, 10, -4 },
{ 31519, 10, -4 },
{ 74705, 10, -4 },
{ 73395, 10, -4 },
{ 34209, 10, -4 },
{ 40922, 10, -4 },
{ 51824, 10, -4 },
{ 59387, 10, -4 },
{ 79454, 10, -4 },
{ 77827, 10, -4 },
{ 53918, 10, -4 },
{ 25182, 10, -4 },
{ 64975, 10, -4 },
{ 68926, 10, -4 },
{ 76753, 10, -4 },
{ 35408, 10, -4 },
{ 89434, 10, -4 },
{ 1394, 10, -3 },
{ 19088, 10, -4 },
{ 98942, 10, -4 },
{ 1077, 10, -2 },
{ 108125, 10, -4 },
{ 85612, 10, -4 },
{ 81601, 10, -4 },
{ 73804, 10, -4 }
},
y {
{ 10222, 10, -4 },
{ -698, 10, -3 },
{ 15237, 10, -4 },
{ -18619, 10, -4 },
{ -7954, 10, -4 },
{ 22823, 10, -4 },
{ 1556, 10, -4 },
{ 7434, 10, -4 },
{ 3879, 10, -4 },
{ 1556, 10, -4 },
{ -3808, 10, -4 },
{ -13714, 10, -4 },
{ -7954, 10, -4 },
{ -15801, 10, -4 },
{ 13312, 10, -4 },
{ 13312, 10, -4 },
{ -21172, 10, -4 },
{ 22823, 10, -4 },
{ -1691, 10, -4 },
{ 1099, 10, -3 },
{ -3067, 10, -3 },
{ 3067, 10, -3 },
{ -9097, 10, -4 },
{ 7831, 10, -4 },
{ 18677, 10, -4 },
{ 28583, 10, -4 },
{ -14386, 10, -4 },
{ 24759, 10, -4 },
{ 7631, 10, -4 },
{ 7218, 10, -4 },
{ 9597, 10, -4 },
{ 6926, 10, -4 },
{ -965, 10, -4 },
{ -8407, 10, -4 },
{ -12437, 10, -4 },
{ -9243, 10, -4 },
{ -1412, 10, -3 },
{ -19019, 10, -4 },
{ -21574, 10, -4 },
{ -24103, 10, -4 },
{ -16301, 10, -4 },
{ 27839, 10, -4 },
{ 5071, 10, -4 },
{ -28732, 10, -4 },
{ -36559, 10, -4 },
{ -32609, 10, -4 },
{ 36544, 10, -4 },
{ 9144, 10, -4 },
{ 17364, 10, -4 },
{ 33206, 10, -4 },
{ -18552, 10, -4 },
{ -18977, 10, -4 },
{ -10219, 10, -4 },
{ 22866, 10, -4 },
{ 30663, 10, -4 },
{ 26652, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
11,
12,
15,
15,
18,
20,
22,
25
},
aid2 {
9,
10,
19,
17,
18,
20,
22,
25,
26,
26
}
}
}
}
}
},
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 { 663, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 5
},
{
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 '00000371E07B3800000000000000000000000000000162C000003C40
00000000000058010000001E00100000000F28E1980632C883C00400880225D258008208002122
000888010864C808243AC0F591842008649400C8E8879CD9E39F80000000000200000000000000
040000000000000000'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 "methyl (E)-2-[(6R,7S)-6-ethyl-2
'-oxo-spiro[3,5,6,7,8,8a-hexahydro-2H-indolizine-1,3
'-indoline]-7-yl]-3-methoxy-prop-2-enoate"
},
{
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 "(E)-2-[(6'R,7'S)-6'-ethyl-2-oxo-7'-spiro[1H-indole-3,1
'-3,5,6,7,8,8a-hexahydro-2H-indolizine]yl]-3-methoxy-2-propenoic acid methyl
ester"
},
{
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 "methyl
(E)-2-[(6'R,7'S)-6'-ethyl-2-oxospiro[1
H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7&a
pos;-yl]-3-methoxyprop-2-enoate"
},
{
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 "methyl (E)-2-[(6'R,7'S)-6'-ethyl-2-oxospiro[1H-indole-3,1
'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate"
},
{
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 "methyl (E)-2-[(6'R,7'S)-6
'-ethyl-2-oxidanylidene-spiro[1H-indole-3,1
'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxy-prop-2-enoate"
},
{
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 "(E)-2-[(6'R,7'S)-6'-ethyl-2-keto-spiro[indoline-3,1
'-indolizidine]-7'-yl]-3-methoxy-acrylic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17
)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H
3,(H,23,26)/b16-13+/t14-,15-,19?,22?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DAXYUDFNWXHGBE-QCJVZUPCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 23, 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 "384.20490738"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H28N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "384.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@H]1CN2CCC3(C2C[C@@H]1/C(=C\OC)/C(=O)OC)C4=CC=CC=C4NC3
=O"
},
{
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 { 679, 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 "384.20490738"
}
},
count {
heavy-atom 28,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}