PC-Compounds ::= {
{
id {
id cid 46902356
},
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
},
element {
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,
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,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
32
},
aid2 {
12,
16,
51,
21,
7,
12,
13,
8,
20,
21,
11,
18,
43,
9,
11,
33,
9,
10,
34,
35,
36,
12,
16,
37,
14,
15,
38,
39,
15,
17,
40,
41,
19,
42,
18,
22,
23,
44,
45,
46,
47,
48,
49,
24,
25,
50,
26,
52,
27,
28,
26,
53,
54,
29,
30,
31,
55,
32,
56,
57,
58,
59,
32,
60,
61
},
order {
double,
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,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 9,
bottom 11,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 9,
bottom 10,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 12,
bottom 16,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 19,
bottom 10,
below 42,
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
},
conformers {
{
x {
{ 8648, 10, -3 },
{ 99622, 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 },
{ 89027, 10, -4 },
{ 72533, 10, -4 },
{ 33334, 10, -4 },
{ 26994, 10, -4 },
{ 75587, 10, -4 },
{ 23191, 10, -4 },
{ 2, 10, 0 },
{ 68867, 10, -4 },
{ 8536, 10, -3 },
{ 7192, 10, -3 },
{ 59094, 10, -4 },
{ 88414, 10, -4 },
{ 81694, 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 },
{ 35313, 10, -4 },
{ 105691, 10, -4 },
{ 25152, 10, -4 },
{ 19056, 10, -4 },
{ 13942, 10, -4 },
{ 89527, 10, -4 },
{ 67754, 10, -4 },
{ 60406, 10, -4 },
{ 53034, 10, -4 },
{ 57781, 10, -4 },
{ 94473, 10, -4 },
{ 83587, 10, -4 }
},
y {
{ 32099, 10, -4 },
{ 20125, 10, -4 },
{ -7843, 10, -4 },
{ 26599, 10, -4 },
{ -2554, 10, -4 },
{ 15425, 10, -4 },
{ 19168, 10, -4 },
{ 6969, 10, -4 },
{ 9213, 10, -4 },
{ 14709, 10, -4 },
{ 21247, 10, -4 },
{ 24591, 10, -4 },
{ 3611, 10, -3 },
{ 30757, 10, -4 },
{ 38189, 10, -4 },
{ 12668, 10, -4 },
{ 30732, 10, -4 },
{ 21275, 10, -4 },
{ 3169, 10, -4 },
{ -4671, 10, -4 },
{ -9959, 10, -4 },
{ 38527, 10, -4 },
{ 18957, 10, -4 },
{ -19482, 10, -4 },
{ 36443, 10, -4 },
{ 26592, 10, -4 },
{ -26887, 10, -4 },
{ -21599, 10, -4 },
{ -3641, 10, -3 },
{ -24771, 10, -4 },
{ -31121, 10, -4 },
{ -38527, 10, -4 },
{ 12895, 10, -4 },
{ 5668, 10, -4 },
{ 8429, 10, -4 },
{ 3019, 10, -4 },
{ 21059, 10, -4 },
{ 36973, 10, -4 },
{ 42306, 10, -4 },
{ 43937, 10, -4 },
{ 41474, 10, -4 },
{ 11402, 10, -4 },
{ 9225, 10, -4 },
{ 1231, 10, -4 },
{ -272, 10, -3 },
{ 5108, 10, -4 },
{ -1073, 10, -3 },
{ -5983, 10, -4 },
{ 1389, 10, -4 },
{ 44402, 10, -4 },
{ 1886, 10, -3 },
{ 13037, 10, -4 },
{ 41063, 10, -4 },
{ 25275, 10, -4 },
{ -17007, 10, -4 },
{ -41001, 10, -4 },
{ -18711, 10, -4 },
{ -23458, 10, -4 },
{ -3083, 10, -3 },
{ -32433, 10, -4 },
{ -44431, 10, -4 }
},
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
},
aid1 {
6,
6,
7,
8,
10,
11,
14,
16,
17,
17,
18,
22,
23,
24,
24,
25,
27,
28,
29,
31
},
aid2 {
11,
18,
33,
5,
37,
14,
17,
2,
18,
22,
23,
25,
26,
27,
28,
26,
29,
31,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.09.21"
},
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 { 729, 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 3
},
{
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 3
},
{
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 '00000371E07B30000000000000000000000000000001600000003C78
81000000000058B1F400001E00100800000D3CE19E0632C0F3C99200A803257254008280202502
200899213864D80870FEC0D59194610866B600C8C98798D9E39E80000000001200000000000000
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 "N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,1
2b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N,2-dimethyl-benzamide"
},
{
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-2,3,6,7,12,1
2b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N,2-dimethylbenzamide"
},
{
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 "N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo
[2,3-a]quinolizin-2-yl]-N,2-dimethylbenzamide"
},
{
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 "N-[(2S,3R,12bS)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,1
2b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N,2-dimethylbenzamide"
},
{
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 "N-[(2S,3R,12bS)-3-[(1S)-1-oxidanylethyl]-4-oxidanylidene-2
,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-N,2-dimethyl-benzamide"
},
{
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-2,3,6,7,12,
12b-hexahydro-1H-pyrido[2,1-a]beta-carbolin-2-yl]-N,2-dimethyl-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H29N3O3/c1-15-8-4-5-9-17(15)25(31)28(3)21-14-2
2-24-19(18-10-6-7-11-20(18)27-24)12-13-29(22)26(32)23(21)16(2)30/h4-11,16,21-2
3,27,30H,12-14H2,1-3H3/t16-,21-,22-,23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DQPXCBDWRAAMCQ-KKPKCPPISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "431.22089180"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H29N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "431.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=CC=C1C(=O)N(C)C2CC3C4=C(CCN3C(=O)C2C(C)O)C5=CC=CC=C
5N4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=CC=C1C(=O)N(C)[C@H]2C[C@H]3C4=C(CCN3C(=O)[C@H]2[C@H
](C)O)C5=CC=CC=C5N4"
},
{
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 { 766, 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 "431.22089180"
}
},
count {
heavy-atom 32,
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
}
}
}