PC-Compounds ::= {
{
id {
id cid 44301524
},
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
},
element {
o,
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,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
21,
21,
21,
22,
23,
23,
25,
26,
26,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
13,
44,
22,
28,
24,
29,
25,
30,
24,
8,
12,
15,
14,
20,
11,
14,
31,
10,
12,
17,
32,
11,
19,
33,
34,
35,
36,
37,
14,
16,
18,
16,
38,
39,
40,
41,
21,
42,
43,
20,
22,
24,
25,
23,
45,
46,
47,
26,
27,
48,
49,
27,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 6,
top 11,
bottom 14,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 10,
top 12,
bottom 17,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 19,
bottom 11,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 14,
bottom 16,
below 18,
parity clockwise,
type tetrahedral
},
planar {
left 19,
ltop 10,
lbottom 24,
right 25,
rtop 4,
rbottom 49,
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,
60
},
conformers {
{
x {
{ 47001, 10, -4 },
{ 36526, 10, -4 },
{ 75587, 10, -4 },
{ 95747, 10, -4 },
{ 6276, 10, -3 },
{ 69654, 10, -4 },
{ 45124, 10, -4 },
{ 62962, 10, -4 },
{ 8317, 10, -3 },
{ 762, 10, -2 },
{ 66028, 10, -4 },
{ 79875, 10, -4 },
{ 50091, 10, -4 },
{ 53181, 10, -4 },
{ 66564, 10, -4 },
{ 56782, 10, -4 },
{ 92959, 10, -4 },
{ 4015, 10, -3 },
{ 79253, 10, -4 },
{ 37086, 10, -4 },
{ 99622, 10, -4 },
{ 33334, 10, -4 },
{ 26994, 10, -4 },
{ 72533, 10, -4 },
{ 89027, 10, -4 },
{ 23191, 10, -4 },
{ 2, 10, 0 },
{ 29914, 10, -4 },
{ 68867, 10, -4 },
{ 10552, 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 },
{ 51149, 10, -4 },
{ 104245, 10, -4 },
{ 103752, 10, -4 },
{ 94998, 10, -4 },
{ 25152, 10, -4 },
{ 9092, 10, -3 },
{ 19056, 10, -4 },
{ 13942, 10, -4 },
{ 34566, 10, -4 },
{ 25815, 10, -4 },
{ 25263, 10, -4 },
{ 64276, 10, -4 },
{ 64701, 10, -4 },
{ 73458, 10, -4 },
{ 104208, 10, -4 },
{ 111579, 10, -4 },
{ 106832, 10, -4 }
},
y {
{ 25959, 10, -4 },
{ 33694, 10, -4 },
{ -33791, 10, -4 },
{ -11574, 10, -4 },
{ -22152, 10, -4 },
{ 1229, 10, -3 },
{ 1115, 10, -4 },
{ 4858, 10, -4 },
{ 4, 10, -2 },
{ -7341, 10, -4 },
{ -5097, 10, -4 },
{ 10281, 10, -4 },
{ 16448, 10, -4 },
{ 6937, 10, -4 },
{ 218, 10, -2 },
{ 2388, 10, -3 },
{ -1641, 10, -4 },
{ 16422, 10, -4 },
{ -16863, 10, -4 },
{ 6965, 10, -4 },
{ 5816, 10, -4 },
{ 24217, 10, -4 },
{ 4648, 10, -4 },
{ -24269, 10, -4 },
{ -1898, 10, -3 },
{ 22134, 10, -4 },
{ 12283, 10, -4 },
{ 41197, 10, -4 },
{ -41197, 10, -4 },
{ -13691, 10, -4 },
{ -1414, 10, -4 },
{ 5031, 10, -4 },
{ -8642, 10, -4 },
{ -5881, 10, -4 },
{ -1129, 10, -3 },
{ 11207, 10, -4 },
{ 1648, 10, -3 },
{ 22663, 10, -4 },
{ 27997, 10, -4 },
{ 29628, 10, -4 },
{ 27165, 10, -4 },
{ -7399, 10, -4 },
{ -4907, 10, -4 },
{ 30566, 10, -4 },
{ 1685, 10, -4 },
{ 10439, 10, -4 },
{ 9947, 10, -4 },
{ -1272, 10, -4 },
{ -24884, 10, -4 },
{ 26754, 10, -4 },
{ 10966, 10, -4 },
{ 45296, 10, -4 },
{ 45848, 10, -4 },
{ 37098, 10, -4 },
{ -3703, 10, -3 },
{ -45788, 10, -4 },
{ -45363, 10, -4 },
{ -19751, 10, -4 },
{ -15004, 10, -4 },
{ -7632, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
10,
13,
18,
18,
20,
22,
23,
26
},
aid2 {
31,
17,
19,
1,
20,
22,
23,
26,
27,
27
}
}
}
}
}
},
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 { 722, 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 7
},
{
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 '00000371E07B38000000000000000000000000000001000000003C58
80000000000040B10000001E00000800000D6CE1980632CE83000600A80324F24C048208002022
000888013E6CC80C273284B19B84702067C01988F88798D9F39E80000002000A00000000000400
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,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-
1H-indolo[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,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4
,6,7,12b-hexahydro-1H-indolo[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,7aS,12bS)-3-et
hyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indol
o[2,3-a]quinolizin-2-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-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-
1H-indolo[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,7aS,12bS)-3-ethyl-8-methoxy-7a-oxidanyl-2,3,4,6,7,12b-hexahydro
-1H-indolo[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,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4
,6,7,12b-hexahydro-1H-pyrido[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/C23H30N2O5/c1-5-14-12-25-10-9-23(27)20-17(7-6-8-1
9(20)29-3)24-21(23)18(25)11-15(14)16(13-28-2)22(26)30-4/h6-8,13-15,18,27H,5,9-
12H2,1-4H3/b16-13+/t14-,15+,18+,23+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RYENLSMHLCNXJT-CYXFISRXSA-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 "414.21547206"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H30N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "414.5"
},
{
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(=NC4=C3C(=CC=C4)OC)C2CC1C(=COC)C(=O)OC)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]1CN2CC[C@]3(C(=NC4=C3C(=CC=C4)OC)[C@@H]2C[C@@H]1/C
(=C\OC)/C(=O)OC)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 { 806, 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 "414.21547206"
}
},
count {
heavy-atom 30,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}