PC-Compounds ::= {
{
id {
id cid 3034396
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
20,
21,
23,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
21,
27,
22,
28,
23,
29,
22,
7,
11,
13,
12,
19,
43,
10,
12,
30,
9,
11,
16,
31,
10,
17,
32,
33,
34,
35,
36,
14,
15,
37,
38,
15,
18,
39,
40,
20,
41,
42,
22,
23,
19,
21,
24,
44,
45,
46,
25,
47,
26,
48,
26,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59
},
order {
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 5,
top 10,
bottom 12,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 9,
top 11,
bottom 16,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 17,
bottom 10,
below 32,
parity counterclockwise,
type tetrahedral
},
planar {
left 17,
ltop 9,
lbottom 22,
right 23,
rtop 3,
rbottom 47,
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,
57,
58,
59
},
conformers {
{
x {
{ 36526, 10, -4 },
{ 9208, 10, -3 },
{ 6276, 10, -3 },
{ 95747, 10, -4 },
{ 69654, 10, -4 },
{ 45124, 10, -4 },
{ 62962, 10, -4 },
{ 8317, 10, -3 },
{ 762, 10, -2 },
{ 66028, 10, -4 },
{ 79875, 10, -4 },
{ 53181, 10, -4 },
{ 66564, 10, -4 },
{ 50091, 10, -4 },
{ 56782, 10, -4 },
{ 92959, 10, -4 },
{ 79253, 10, -4 },
{ 4015, 10, -3 },
{ 37086, 10, -4 },
{ 99622, 10, -4 },
{ 33334, 10, -4 },
{ 89027, 10, -4 },
{ 72533, 10, -4 },
{ 26994, 10, -4 },
{ 23191, 10, -4 },
{ 2, 10, 0 },
{ 29914, 10, -4 },
{ 101854, 10, -4 },
{ 5604, 10, -3 },
{ 57226, 10, -4 },
{ 87292, 10, -4 },
{ 82262, 10, -4 },
{ 59878, 10, -4 },
{ 65748, 10, -4 },
{ 86005, 10, -4 },
{ 80011, 10, -4 },
{ 72703, 10, -4 },
{ 6678, 10, -3 },
{ 59105, 10, -4 },
{ 51524, 10, -4 },
{ 90659, 10, -4 },
{ 9823, 10, -3 },
{ 45113, 10, -4 },
{ 104245, 10, -4 },
{ 103752, 10, -4 },
{ 94998, 10, -4 },
{ 74426, 10, -4 },
{ 25152, 10, -4 },
{ 19056, 10, -4 },
{ 13942, 10, -4 },
{ 34566, 10, -4 },
{ 25815, 10, -4 },
{ 25263, 10, -4 },
{ 100541, 10, -4 },
{ 107913, 10, -4 },
{ 103166, 10, -4 },
{ 51449, 10, -4 },
{ 51874, 10, -4 },
{ 60632, 10, -4 }
},
y {
{ 28405, 10, -4 },
{ -33791, 10, -4 },
{ -27441, 10, -4 },
{ -16863, 10, -4 },
{ 7001, 10, -4 },
{ -4174, 10, -4 },
{ -43, 10, -3 },
{ -4889, 10, -4 },
{ -1263, 10, -3 },
{ -10385, 10, -4 },
{ 4993, 10, -4 },
{ 1649, 10, -4 },
{ 16512, 10, -4 },
{ 11159, 10, -4 },
{ 18591, 10, -4 },
{ -693, 10, -3 },
{ -22152, 10, -4 },
{ 11133, 10, -4 },
{ 1676, 10, -4 },
{ 527, 10, -4 },
{ 18928, 10, -4 },
{ -24269, 10, -4 },
{ -29558, 10, -4 },
{ -641, 10, -4 },
{ 16845, 10, -4 },
{ 6994, 10, -4 },
{ 35908, 10, -4 },
{ -35908, 10, -4 },
{ -34846, 10, -4 },
{ -6703, 10, -4 },
{ -257, 10, -4 },
{ -1393, 10, -3 },
{ -11169, 10, -4 },
{ -16579, 10, -4 },
{ 5919, 10, -4 },
{ 11191, 10, -4 },
{ 17374, 10, -4 },
{ 22708, 10, -4 },
{ 24339, 10, -4 },
{ 21876, 10, -4 },
{ -12688, 10, -4 },
{ -10195, 10, -4 },
{ -10374, 10, -4 },
{ -3604, 10, -4 },
{ 515, 10, -3 },
{ 4658, 10, -4 },
{ -35462, 10, -4 },
{ -6561, 10, -4 },
{ 21465, 10, -4 },
{ 5677, 10, -4 },
{ 40007, 10, -4 },
{ 4056, 10, -3 },
{ 31809, 10, -4 },
{ -41968, 10, -4 },
{ -3722, 10, -3 },
{ -29848, 10, -4 },
{ -3068, 10, -3 },
{ -39438, 10, -4 },
{ -39013, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
8,
9,
12,
14,
18,
18,
19,
21,
24,
25
},
aid2 {
12,
19,
30,
16,
17,
14,
18,
19,
21,
24,
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 { 624, 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 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 "2021.10.14"
},
value binary '00000371E07B38000000000000000000000000000001600000003C58
80000000000058B1F000001E00100000000D2CE19E0632CEF3C99400A80324F24C008288202122
200899213E6CD80C66F2C4B19B94302866D019C8E887B8D9E39E80000002000A00000000000400
140000000000000000'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-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-
a]quinolizin-2-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-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-o
ctahydroindolo[2,3-a]quinolizin-2-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-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,
3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-e
noate"
},
{
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-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-
a]quinolizin-2-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-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-
a]quinolizin-2-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-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-o
ctahydropyrido[2,1-a]beta-carbolin-2-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/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(2
1)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-
12H2,1-4H3/b17-13+/t14-,16+,19+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LELBFTMXCIIKKX-QVRQZEMUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 34, 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 "398.22055744"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H30N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "398.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=C3C(=CC=C4)OC"
},
{
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=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3
C(=CC=C4)OC"
},
{
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 { 638, 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 "398.22055744"
}
},
count {
heavy-atom 29,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}