PC-Compounds ::= {
{
id {
id cid 56589052
},
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
},
element {
cl,
cl,
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,
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,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
36,
36,
37,
37,
38,
39
},
aid2 {
34,
35,
14,
18,
58,
23,
9,
14,
15,
10,
22,
23,
13,
20,
50,
11,
13,
40,
11,
12,
41,
42,
43,
14,
18,
44,
16,
17,
45,
46,
17,
19,
47,
48,
21,
49,
20,
25,
24,
51,
52,
53,
54,
55,
56,
28,
26,
29,
27,
57,
27,
59,
60,
30,
31,
32,
33,
35,
61,
34,
62,
36,
63,
37,
64,
38,
38,
39,
65,
39,
66,
67,
68
},
order {
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 6,
top 11,
bottom 13,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 11,
bottom 12,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 14,
bottom 18,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 4,
top 21,
bottom 12,
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
},
conformers {
{
x {
{ 73905, 10, -4 },
{ 106891, 10, -4 },
{ 95184, 10, -4 },
{ 108326, 10, -4 },
{ 71464, 10, -4 },
{ 78358, 10, -4 },
{ 87957, 10, -4 },
{ 53828, 10, -4 },
{ 71666, 10, -4 },
{ 84904, 10, -4 },
{ 74732, 10, -4 },
{ 91874, 10, -4 },
{ 61885, 10, -4 },
{ 88579, 10, -4 },
{ 75268, 10, -4 },
{ 58795, 10, -4 },
{ 65486, 10, -4 },
{ 101663, 10, -4 },
{ 48854, 10, -4 },
{ 4579, 10, -3 },
{ 10479, 10, -3 },
{ 97731, 10, -4 },
{ 81237, 10, -4 },
{ 35698, 10, -4 },
{ 42038, 10, -4 },
{ 28704, 10, -4 },
{ 31895, 10, -4 },
{ 84291, 10, -4 },
{ 32727, 10, -4 },
{ 94064, 10, -4 },
{ 77571, 10, -4 },
{ 3951, 10, -3 },
{ 22972, 10, -4 },
{ 80624, 10, -4 },
{ 97118, 10, -4 },
{ 36538, 10, -4 },
{ 2, 10, 0 },
{ 90398, 10, -4 },
{ 26783, 10, -4 },
{ 6593, 10, -3 },
{ 80729, 10, -4 },
{ 68582, 10, -4 },
{ 74452, 10, -4 },
{ 97525, 10, -4 },
{ 81407, 10, -4 },
{ 75484, 10, -4 },
{ 67809, 10, -4 },
{ 60228, 10, -4 },
{ 107733, 10, -4 },
{ 53817, 10, -4 },
{ 98901, 10, -4 },
{ 106729, 10, -4 },
{ 110679, 10, -4 },
{ 96418, 10, -4 },
{ 10379, 10, -3 },
{ 99043, 10, -4 },
{ 44017, 10, -4 },
{ 114395, 10, -4 },
{ 22646, 10, -4 },
{ 2776, 10, -3 },
{ 98231, 10, -4 },
{ 71512, 10, -4 },
{ 45558, 10, -4 },
{ 18766, 10, -4 },
{ 40744, 10, -4 },
{ 13952, 10, -4 },
{ 92291, 10, -4 },
{ 24941, 10, -4 }
},
y {
{ -41171, 10, -4 },
{ -30593, 10, -4 },
{ 34744, 10, -4 },
{ 2277, 10, -3 },
{ -5198, 10, -4 },
{ 29244, 10, -4 },
{ 91, 10, -4 },
{ 18069, 10, -4 },
{ 21812, 10, -4 },
{ 9613, 10, -4 },
{ 11857, 10, -4 },
{ 17354, 10, -4 },
{ 23891, 10, -4 },
{ 27235, 10, -4 },
{ 38754, 10, -4 },
{ 33402, 10, -4 },
{ 40833, 10, -4 },
{ 15312, 10, -4 },
{ 33376, 10, -4 },
{ 23919, 10, -4 },
{ 5814, 10, -4 },
{ -2026, 10, -4 },
{ -7315, 10, -4 },
{ 21602, 10, -4 },
{ 41171, 10, -4 },
{ 29237, 10, -4 },
{ 39088, 10, -4 },
{ -16837, 10, -4 },
{ 12053, 10, -4 },
{ -18954, 10, -4 },
{ -24243, 10, -4 },
{ 4706, 10, -4 },
{ 9853, 10, -4 },
{ -33765, 10, -4 },
{ -28477, 10, -4 },
{ -4843, 10, -4 },
{ 305, 10, -4 },
{ -35882, 10, -4 },
{ -7043, 10, -4 },
{ 15539, 10, -4 },
{ 503, 10, -3 },
{ 11073, 10, -4 },
{ 5664, 10, -4 },
{ 23703, 10, -4 },
{ 39617, 10, -4 },
{ 4495, 10, -3 },
{ 46582, 10, -4 },
{ 44119, 10, -4 },
{ 14047, 10, -4 },
{ 11869, 10, -4 },
{ 3875, 10, -4 },
{ -75, 10, -4 },
{ 7752, 10, -4 },
{ -8086, 10, -4 },
{ -3339, 10, -4 },
{ 4033, 10, -4 },
{ 47047, 10, -4 },
{ 21504, 10, -4 },
{ 27919, 10, -4 },
{ 43707, 10, -4 },
{ -14363, 10, -4 },
{ -22931, 10, -4 },
{ 607, 10, -3 },
{ 14408, 10, -4 },
{ -9398, 10, -4 },
{ -106, 10, -3 },
{ -41786, 10, -4 },
{ -12963, 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,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
10,
12,
13,
16,
18,
19,
19,
20,
24,
25,
26,
28,
28,
29,
29,
30,
31,
32,
33,
34,
35,
36,
37
},
aid2 {
13,
20,
40,
7,
44,
16,
19,
4,
20,
25,
24,
26,
27,
27,
30,
31,
32,
33,
35,
34,
36,
37,
38,
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 { 906, 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 4
},
{
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 '00000371E07B30000600000000000000000000000001600000003C78
C1020000000058B1F400001E02100800000D3EE19E2632C0F3C99200A803257254008280202505
200899213846D80870FEC1D79194610866B600C8C98798D9E39E80000220008200000000044001
040000000000000000'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-11-phenyl-2,
3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,5-dichloro-N-methyl-
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-11-phenyl-2,
3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,5-dichloro-N-methylb
enzamide"
},
{
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-11-phenyl-2,3,6,7,12,12b-hexahydro-1H<
/I>-indolo[2,3-a]quinolizin-2-yl]-3,5-dichloro-N-methylbenzamide"
},
{
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-11-phenyl-2,
3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,5-dichloro-N-methylb
enzamide"
},
{
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-1
1-phenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,5-bis(chl
oranyl)-N-methyl-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-11-phenyl-2
,3,6,7,12,12b-hexahydro-1H-pyrido[2,1-a]beta-carbolin-2-yl]-3,5-dichloro-N-met
hyl-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/C31H29Cl2N3O3/c1-17(37)27-25(35(2)30(38)19-13-20(
32)15-21(33)14-19)16-26-29-24(11-12-36(26)31(27)39)23-10-6-9-22(28(23)34-29)18
-7-4-3-5-8-18/h3-10,13-15,17,25-27,34,37H,11-12,16H2,1-2H3/t17-,25-,26-,27-/m0
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FMVAAKKVFZVFLS-NPFRWRFASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 6, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "561.1585972"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H29Cl2N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "562.5"
},
{
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(N3)C(=CC=C4)C5=CC=CC=C5)N(C)C
(=O)C6=CC(=CC(=C6)Cl)Cl)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(N3)C(=CC=C4)
C5=CC=CC=C5)N(C)C(=O)C6=CC(=CC(=C6)Cl)Cl)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 { 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 "561.1585972"
}
},
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
}
}
}