PC-Compounds ::= {
{
id {
id cid 60158055
},
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 {
cl,
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,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
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,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34,
34,
35,
35,
36,
37,
38,
38,
38
},
aid2 {
33,
14,
58,
21,
7,
11,
13,
9,
20,
21,
12,
18,
51,
10,
12,
39,
9,
11,
14,
40,
10,
41,
42,
43,
44,
45,
15,
16,
46,
47,
19,
48,
16,
17,
49,
50,
18,
23,
22,
52,
53,
54,
55,
56,
57,
26,
24,
27,
25,
59,
25,
60,
61,
28,
29,
30,
31,
33,
62,
34,
63,
32,
64,
35,
65,
37,
38,
36,
36,
66,
37,
67,
68,
69,
70,
71,
72
},
order {
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,
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,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 10,
bottom 12,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 9,
top 11,
bottom 14,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 10,
bottom 8,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 19,
bottom 8,
below 48,
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 {
{ 116646, 10, -4 },
{ 118081, 10, -4 },
{ 81219, 10, -4 },
{ 88113, 10, -4 },
{ 97712, 10, -4 },
{ 63582, 10, -4 },
{ 81421, 10, -4 },
{ 101629, 10, -4 },
{ 94659, 10, -4 },
{ 84487, 10, -4 },
{ 98334, 10, -4 },
{ 7164, 10, -3 },
{ 85022, 10, -4 },
{ 111418, 10, -4 },
{ 6855, 10, -3 },
{ 75241, 10, -4 },
{ 58609, 10, -4 },
{ 55545, 10, -4 },
{ 114545, 10, -4 },
{ 107486, 10, -4 },
{ 90992, 10, -4 },
{ 45453, 10, -4 },
{ 51793, 10, -4 },
{ 38459, 10, -4 },
{ 4165, 10, -3 },
{ 94046, 10, -4 },
{ 42482, 10, -4 },
{ 103819, 10, -4 },
{ 87326, 10, -4 },
{ 32727, 10, -4 },
{ 49265, 10, -4 },
{ 29755, 10, -4 },
{ 106873, 10, -4 },
{ 90379, 10, -4 },
{ 46293, 10, -4 },
{ 100153, 10, -4 },
{ 36538, 10, -4 },
{ 2, 10, 0 },
{ 75685, 10, -4 },
{ 10728, 10, -3 },
{ 90483, 10, -4 },
{ 78337, 10, -4 },
{ 84207, 10, -4 },
{ 104464, 10, -4 },
{ 9847, 10, -3 },
{ 91162, 10, -4 },
{ 85239, 10, -4 },
{ 109479, 10, -4 },
{ 77564, 10, -4 },
{ 69983, 10, -4 },
{ 63572, 10, -4 },
{ 108656, 10, -4 },
{ 116483, 10, -4 },
{ 120434, 10, -4 },
{ 106173, 10, -4 },
{ 113545, 10, -4 },
{ 108798, 10, -4 },
{ 12415, 10, -3 },
{ 53772, 10, -4 },
{ 324, 10, -2 },
{ 37515, 10, -4 },
{ 107985, 10, -4 },
{ 81266, 10, -4 },
{ 28521, 10, -4 },
{ 55313, 10, -4 },
{ 86213, 10, -4 },
{ 50498, 10, -4 },
{ 102046, 10, -4 },
{ 34696, 10, -4 },
{ 18636, 10, -4 },
{ 13952, 10, -4 },
{ 21364, 10, -4 }
},
y {
{ -33238, 10, -4 },
{ 20125, 10, -4 },
{ -7843, 10, -4 },
{ 26599, 10, -4 },
{ -2554, 10, -4 },
{ 15425, 10, -4 },
{ 19168, 10, -4 },
{ 14709, 10, -4 },
{ 6969, 10, -4 },
{ 9213, 10, -4 },
{ 24591, 10, -4 },
{ 21247, 10, -4 },
{ 3611, 10, -3 },
{ 12668, 10, -4 },
{ 30757, 10, -4 },
{ 38189, 10, -4 },
{ 30732, 10, -4 },
{ 21275, 10, -4 },
{ 3169, 10, -4 },
{ -4671, 10, -4 },
{ -9959, 10, -4 },
{ 18957, 10, -4 },
{ 38527, 10, -4 },
{ 26592, 10, -4 },
{ 36443, 10, -4 },
{ -19482, 10, -4 },
{ 9409, 10, -4 },
{ -21599, 10, -4 },
{ -26887, 10, -4 },
{ 7208, 10, -4 },
{ 2061, 10, -4 },
{ -234, 10, -3 },
{ -31121, 10, -4 },
{ -3641, 10, -3 },
{ -7487, 10, -4 },
{ -38527, 10, -4 },
{ -9688, 10, -4 },
{ -454, 10, -3 },
{ 12895, 10, -4 },
{ 21059, 10, -4 },
{ 2385, 10, -4 },
{ 8429, 10, -4 },
{ 3019, 10, -4 },
{ 25517, 10, -4 },
{ 30789, 10, -4 },
{ 36973, 10, -4 },
{ 42306, 10, -4 },
{ 18557, 10, -4 },
{ 43937, 10, -4 },
{ 41474, 10, -4 },
{ 9225, 10, -4 },
{ 1231, 10, -4 },
{ -272, 10, -3 },
{ 5108, 10, -4 },
{ -1073, 10, -3 },
{ -5983, 10, -4 },
{ 1389, 10, -4 },
{ 1886, 10, -3 },
{ 44402, 10, -4 },
{ 25275, 10, -4 },
{ 41063, 10, -4 },
{ -17007, 10, -4 },
{ -25575, 10, -4 },
{ 11764, 10, -4 },
{ 3426, 10, -4 },
{ -41001, 10, -4 },
{ -12043, 10, -4 },
{ -44431, 10, -4 },
{ -15607, 10, -4 },
{ 1508, 10, -4 },
{ -5905, 10, -4 },
{ -10588, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
8,
9,
12,
14,
15,
17,
17,
18,
22,
23,
24,
26,
26,
27,
27,
28,
29,
30,
31,
32,
33,
34,
35
},
aid2 {
12,
18,
39,
40,
5,
15,
2,
17,
18,
23,
22,
24,
25,
25,
28,
29,
30,
31,
33,
34,
32,
35,
37,
36,
36,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 842, 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 '00000371F07F30000400000000000000000000000001600000003C78
C1020000000058B1F400001E02100800000D3EE19E2632C0F3C99200A803257254008280202505
200899213846D80870F2C1D791946108669600C8C98798D8E38E80000220000200000000044000
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]-11-(m-tolyl)-1,2,3
,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-chloro-N-methyl-benzami
de"
},
{
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]-11-(3-methylphenyl
)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-chloro-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]-11-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydr
oindolo[2,3-a]quinolizin-2-yl]-3-chloro-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]-11-(3-methylphenyl
)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-chloro-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)-11-(3-methylphenyl)-3-[(1S)-1-oxidanylethy
l]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-chloranyl-N-met
hyl-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]-11-(m-tolyl)-1,2,3
,4,6,7,12,12b-octahydropyrido[2,1-a]beta-carbolin-2-yl]-3-chloro-N-methyl-benz
amide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C32H34ClN3O2/c1-19-7-4-8-21(15-19)24-11-6-12-25-2
6-13-14-36-18-27(20(2)37)28(17-29(36)31(26)34-30(24)25)35(3)32(38)22-9-5-10-23
(33)16-22/h4-12,15-16,20,27-29,34,37H,13-14,17-18H2,1-3H3/t20-,27-,28-,29-/m0/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AGNSYHJSVNBCDW-KXPNRLJCSA-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 "527.2339550"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H34ClN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "528.1"
},
{
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=C1)C2=CC=CC3=C2NC4=C3CCN5C4CC(C(C5)C(C)O)N(C)C(
=O)C6=CC(=CC=C6)Cl"
},
{
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=C1)C2=CC=CC3=C2NC4=C3CCN5[C@H]4C[C@@H]([C@@H](C
5)[C@H](C)O)N(C)C(=O)C6=CC(=CC=C6)Cl"
},
{
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 { 596, 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 "527.2339550"
}
},
count {
heavy-atom 38,
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
}
}
}