PC-Compounds ::= {
{
id {
id cid 56589089
},
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,
70,
71,
72
},
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,
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,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
22,
22,
22,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39
},
aid2 {
13,
17,
58,
23,
30,
23,
8,
13,
14,
9,
22,
23,
12,
19,
50,
10,
12,
40,
10,
11,
41,
42,
43,
13,
17,
44,
15,
16,
45,
46,
16,
18,
47,
48,
20,
49,
19,
21,
24,
51,
52,
53,
25,
27,
54,
55,
56,
26,
57,
26,
59,
60,
28,
29,
31,
61,
32,
62,
33,
63,
64,
34,
65,
34,
66,
35,
36,
67,
37,
68,
38,
69,
39,
70,
39,
71,
72
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 5,
top 10,
bottom 12,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 10,
bottom 11,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 13,
bottom 17,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 20,
bottom 11,
below 49,
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,
64,
65,
66,
67,
68,
69,
70,
71,
72
},
conformers {
{
x {
{ 8648, 10, -3 },
{ 99622, 10, -4 },
{ 75587, 10, -4 },
{ 6276, 10, -3 },
{ 69654, 10, -4 },
{ 79253, 10, -4 },
{ 45124, 10, -4 },
{ 62962, 10, -4 },
{ 762, 10, -2 },
{ 66028, 10, -4 },
{ 8317, 10, -3 },
{ 53181, 10, -4 },
{ 79875, 10, -4 },
{ 66564, 10, -4 },
{ 50091, 10, -4 },
{ 56782, 10, -4 },
{ 92959, 10, -4 },
{ 4015, 10, -3 },
{ 37086, 10, -4 },
{ 96086, 10, -4 },
{ 33334, 10, -4 },
{ 89027, 10, -4 },
{ 72533, 10, -4 },
{ 26994, 10, -4 },
{ 23191, 10, -4 },
{ 2, 10, 0 },
{ 36526, 10, -4 },
{ 29914, 10, -4 },
{ 46329, 10, -4 },
{ 68867, 10, -4 },
{ 33106, 10, -4 },
{ 49521, 10, -4 },
{ 7192, 10, -3 },
{ 42909, 10, -4 },
{ 81694, 10, -4 },
{ 652, 10, -2 },
{ 84747, 10, -4 },
{ 68254, 10, -4 },
{ 78027, 10, -4 },
{ 57226, 10, -4 },
{ 82262, 10, -4 },
{ 59878, 10, -4 },
{ 65748, 10, -4 },
{ 88821, 10, -4 },
{ 72703, 10, -4 },
{ 6678, 10, -3 },
{ 59105, 10, -4 },
{ 51524, 10, -4 },
{ 99029, 10, -4 },
{ 45113, 10, -4 },
{ 90197, 10, -4 },
{ 98024, 10, -4 },
{ 101975, 10, -4 },
{ 87714, 10, -4 },
{ 95086, 10, -4 },
{ 90339, 10, -4 },
{ 25152, 10, -4 },
{ 105691, 10, -4 },
{ 19056, 10, -4 },
{ 13942, 10, -4 },
{ 23836, 10, -4 },
{ 50428, 10, -4 },
{ 65069, 10, -4 },
{ 63382, 10, -4 },
{ 29007, 10, -4 },
{ 55599, 10, -4 },
{ 44888, 10, -4 },
{ 8586, 10, -3 },
{ 59141, 10, -4 },
{ 90807, 10, -4 },
{ 64088, 10, -4 },
{ 79921, 10, -4 }
},
y {
{ 26348, 10, -4 },
{ 14374, 10, -4 },
{ -25233, 10, -4 },
{ -13594, 10, -4 },
{ 20848, 10, -4 },
{ -8305, 10, -4 },
{ 9673, 10, -4 },
{ 13416, 10, -4 },
{ 1217, 10, -4 },
{ 3461, 10, -4 },
{ 8958, 10, -4 },
{ 15495, 10, -4 },
{ 18839, 10, -4 },
{ 30358, 10, -4 },
{ 25006, 10, -4 },
{ 32437, 10, -4 },
{ 6917, 10, -4 },
{ 2498, 10, -3 },
{ 15523, 10, -4 },
{ -2582, 10, -4 },
{ 32775, 10, -4 },
{ -10422, 10, -4 },
{ -15711, 10, -4 },
{ 13206, 10, -4 },
{ 30692, 10, -4 },
{ 20841, 10, -4 },
{ 42252, 10, -4 },
{ 49755, 10, -4 },
{ 44226, 10, -4 },
{ -32639, 10, -4 },
{ 59232, 10, -4 },
{ 53703, 10, -4 },
{ -42161, 10, -4 },
{ 61206, 10, -4 },
{ -44278, 10, -4 },
{ -49567, 10, -4 },
{ -538, 10, -2 },
{ -59089, 10, -4 },
{ -61206, 10, -4 },
{ 7144, 10, -4 },
{ -84, 10, -4 },
{ 2677, 10, -4 },
{ -2732, 10, -4 },
{ 15308, 10, -4 },
{ 31221, 10, -4 },
{ 36554, 10, -4 },
{ 38186, 10, -4 },
{ 35723, 10, -4 },
{ 5651, 10, -4 },
{ 3473, 10, -4 },
{ -4521, 10, -4 },
{ -8471, 10, -4 },
{ -643, 10, -4 },
{ -16482, 10, -4 },
{ -11734, 10, -4 },
{ -4363, 10, -4 },
{ 7286, 10, -4 },
{ 13108, 10, -4 },
{ 35312, 10, -4 },
{ 19523, 10, -4 },
{ 48531, 10, -4 },
{ 39575, 10, -4 },
{ -27738, 10, -4 },
{ -35528, 10, -4 },
{ 63883, 10, -4 },
{ 54928, 10, -4 },
{ 67082, 10, -4 },
{ -39687, 10, -4 },
{ -48254, 10, -4 },
{ -55113, 10, -4 },
{ -63681, 10, -4 },
{ -6711, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
9,
11,
12,
15,
17,
18,
18,
19,
21,
24,
25,
27,
27,
28,
29,
31,
32,
33,
33,
35,
36,
37,
38
},
aid2 {
12,
19,
40,
6,
44,
15,
18,
2,
19,
21,
24,
25,
26,
26,
28,
29,
31,
32,
34,
34,
35,
36,
37,
38,
39,
39
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 872, 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 4
},
{
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 '00000371F07F38000000000000000000000000000001600000003C78
C1020000000058B1F400001E00100800000D3CE19E0632C8F3C99600A80325725C008280202102
20089921386C980876FEC0F1999C700866F601C8E80798D9E39E80000040001200000000008000
240000000000000000'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 "benzyl
N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-8-phenyl-2,3,6,7,12,12b-hexahyd
ro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methyl-carbamate"
},
{
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 "N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-8-phenyl-2,3
,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylcarbamic acid
(phenylmethyl) ester"
},
{
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 "benzyl
N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyet
hyl]-4-oxo-8-phenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]qui
nolizin-2-yl]-N-methylcarbamate"
},
{
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 "benzyl
N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-8-phenyl-2,3,6,7,12,12b-hexahyd
ro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methylcarbamate"
},
{
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 "(phenylmethyl)
N-[(2S,3R,12bS)-3-[(1S)-1-oxidanylethyl]-4-oxidanylidene-8-phenyl-2,3,6,7,12,
12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N-methyl-carbamate"
},
{
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 "N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-keto-8-phenyl-2,
3,6,7,12,12b-hexahydro-1H-pyrido[2,1-a]beta-carbolin-2-yl]-N-methyl-carbamic
acid benzyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C32H33N3O4/c1-20(36)28-26(34(2)32(38)39-19-21-10-
5-3-6-11-21)18-27-30-24(16-17-35(27)31(28)37)29-23(14-9-15-25(29)33-30)22-12-7
-4-8-13-22/h3-15,20,26-28,33,36H,16-19H2,1-2H3/t20-,26-,27-,28-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KNHCCZWXHBMSSF-PFCIVCCVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 49, 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 "523.24710654"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H33N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "523.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1C(CC2C3=C(CCN2C1=O)C4=C(C=CC=C4N3)C5=CC=CC=C5)N(C)C(=
O)OCC6=CC=CC=C6)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]([C@H]1[C@H](C[C@H]2C3=C(CCN2C1=O)C4=C(C=CC=C4N3)C5
=CC=CC=C5)N(C)C(=O)OCC6=CC=CC=C6)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 859, 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 "523.24710654"
}
},
count {
heavy-atom 39,
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
}
}
}