PC-Compounds ::= {
{
id {
id cid 56589064
},
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,
73
},
element {
o,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
26,
26,
27,
27,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34,
34,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41
},
aid2 {
15,
19,
60,
25,
33,
38,
35,
38,
10,
15,
16,
11,
23,
25,
14,
21,
52,
25,
32,
63,
12,
14,
42,
12,
13,
43,
44,
45,
15,
19,
46,
17,
18,
47,
48,
18,
20,
49,
50,
22,
51,
21,
26,
24,
53,
54,
55,
56,
57,
58,
27,
29,
28,
59,
28,
61,
62,
30,
31,
33,
64,
34,
65,
36,
37,
35,
35,
66,
39,
67,
40,
68,
69,
70,
41,
71,
41,
72,
73
},
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,
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,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 6,
top 12,
bottom 14,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 12,
bottom 13,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 11,
top 15,
bottom 19,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 22,
bottom 13,
below 51,
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,
73
},
conformers {
{
x {
{ 104203, 10, -4 },
{ 117345, 10, -4 },
{ 80484, 10, -4 },
{ 2, 10, 0 },
{ 30917, 10, -4 },
{ 87377, 10, -4 },
{ 96977, 10, -4 },
{ 62847, 10, -4 },
{ 9331, 10, -3 },
{ 80686, 10, -4 },
{ 93923, 10, -4 },
{ 83752, 10, -4 },
{ 100893, 10, -4 },
{ 70904, 10, -4 },
{ 97598, 10, -4 },
{ 84287, 10, -4 },
{ 67814, 10, -4 },
{ 74506, 10, -4 },
{ 110683, 10, -4 },
{ 57874, 10, -4 },
{ 5481, 10, -3 },
{ 113809, 10, -4 },
{ 10675, 10, -3 },
{ 44718, 10, -4 },
{ 90257, 10, -4 },
{ 51058, 10, -4 },
{ 37724, 10, -4 },
{ 40915, 10, -4 },
{ 41746, 10, -4 },
{ 31991, 10, -4 },
{ 48529, 10, -4 },
{ 86591, 10, -4 },
{ 2902, 10, -3 },
{ 45558, 10, -4 },
{ 35803, 10, -4 },
{ 76817, 10, -4 },
{ 89644, 10, -4 },
{ 2117, 10, -3 },
{ 70097, 10, -4 },
{ 82924, 10, -4 },
{ 73151, 10, -4 },
{ 7495, 10, -3 },
{ 89748, 10, -4 },
{ 77602, 10, -4 },
{ 83472, 10, -4 },
{ 106544, 10, -4 },
{ 90427, 10, -4 },
{ 84504, 10, -4 },
{ 76828, 10, -4 },
{ 69248, 10, -4 },
{ 116752, 10, -4 },
{ 62836, 10, -4 },
{ 10792, 10, -3 },
{ 115748, 10, -4 },
{ 119699, 10, -4 },
{ 105438, 10, -4 },
{ 11281, 10, -3 },
{ 108063, 10, -4 },
{ 53037, 10, -4 },
{ 123415, 10, -4 },
{ 31665, 10, -4 },
{ 3678, 10, -3 },
{ 9937, 10, -3 },
{ 27786, 10, -4 },
{ 54577, 10, -4 },
{ 49763, 10, -4 },
{ 74924, 10, -4 },
{ 95704, 10, -4 },
{ 14971, 10, -4 },
{ 20597, 10, -4 },
{ 64038, 10, -4 },
{ 84817, 10, -4 },
{ 68984, 10, -4 }
},
y {
{ 34744, 10, -4 },
{ 2277, 10, -3 },
{ -5198, 10, -4 },
{ -3875, 10, -4 },
{ -157, 10, -2 },
{ 29244, 10, -4 },
{ 91, 10, -4 },
{ 18069, 10, -4 },
{ -16837, 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 },
{ 21602, 10, -4 },
{ -7315, 10, -4 },
{ 41171, 10, -4 },
{ 29237, 10, -4 },
{ 39088, 10, -4 },
{ 12053, 10, -4 },
{ 9853, 10, -4 },
{ 4706, 10, -4 },
{ -24243, 10, -4 },
{ 305, 10, -4 },
{ -4843, 10, -4 },
{ -7043, 10, -4 },
{ -22126, 10, -4 },
{ -33765, 10, -4 },
{ -13746, 10, -4 },
{ -29532, 10, -4 },
{ -41171, 10, -4 },
{ -39054, 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 },
{ -1815, 10, -3 },
{ 14408, 10, -4 },
{ 607, 10, -3 },
{ -9398, 10, -4 },
{ -16222, 10, -4 },
{ -35078, 10, -4 },
{ -13825, 10, -4 },
{ -1992, 10, -3 },
{ -28219, 10, -4 },
{ -47075, 10, -4 },
{ -43646, 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,
10,
11,
13,
14,
17,
19,
20,
20,
21,
24,
26,
27,
29,
29,
30,
31,
32,
32,
33,
34,
36,
37,
39,
40
},
aid2 {
14,
21,
42,
7,
46,
17,
20,
2,
21,
26,
24,
27,
28,
28,
30,
31,
33,
34,
36,
37,
35,
35,
39,
40,
41,
41
}
}
}
}
}
},
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 { 976, 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 5
},
{
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 3
},
{
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 '00000371F07FB8000000000000000000000000000001624000003C78
C1020000000058B1F400001E00100800000D3CE19E0733CEF3C99600A803257254008288202122
200899213EEC989D76FEC4F19BB4702A6EF613CEE82798D9F39EA0000300000240004000060000
048000000000000000'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 "1-[(2S,3R,12bS)-11-(1,3-benzodioxol-5-yl)-3-[(1S)-1-hydrox
yethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-1-meth
yl-3-phenyl-urea"
},
{
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 "1-[(2S,3R,12bS)-11-(1,3-benzodioxol-5-yl)-3-[(1S)-1-hydrox
yethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-1-meth
yl-3-phenylurea"
},
{
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 "1-[(2S,3R,12bS)-11-(1,3-benzod
ioxol-5-yl)-3-[(1S)-1-hydroxyethyl]-4-oxo-2,3,6,7,12,12b-hexahyd
ro-1H-indolo[2,3-a]quinolizin-2-yl]-1-methyl-3-phenylurea"
},
{
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 "1-[(2S,3R,12bS)-11-(1,3-benzodioxol-5-yl)-3-[(1S)-1-hydrox
yethyl]-4-oxo-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-1-meth
yl-3-phenylurea"
},
{
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 "1-[(2S,3R,12bS)-11-(1,3-benzodioxol-5-yl)-3-[(1S)-1-oxidan
ylethyl]-4-oxidanylidene-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2
-yl]-1-methyl-3-phenyl-urea"
},
{
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 "1-[(2S,3R,12bS)-11-(1,3-benzodioxol-5-yl)-3-[(1S)-1-hydrox
yethyl]-4-keto-2,3,6,7,12,12b-hexahydro-1H-pyrido[2,1-a]beta-carbolin-2-yl]-1-
methyl-3-phenyl-urea"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C32H32N4O5/c1-18(37)28-24(35(2)32(39)33-20-7-4-3-
5-8-20)16-25-30-23(13-14-36(25)31(28)38)22-10-6-9-21(29(22)34-30)19-11-12-26-2
7(15-19)41-17-40-26/h3-12,15,18,24-25,28,34,37H,13-14,16-17H2,1-2H3,(H,33,39)/
t18-,24-,25-,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 "FFXMQDFNEXMIDG-SDLQSRIMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "552.23727013"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H32N4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "552.6"
},
{
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(N3)C(=CC=C4)C5=CC6=C(C=C5)OCO
6)N(C)C(=O)NC7=CC=CC=C7)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=CC6=C(C=C5)OCO6)N(C)C(=O)NC7=CC=CC=C7)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 { 107, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "552.23727013"
}
},
count {
heavy-atom 41,
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
}
}
}