PC-Compounds ::= {
{
id {
id cid 31101
},
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,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83
},
element {
br,
o,
o,
o,
o,
o,
n,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
34,
34,
34,
35,
35,
36,
36,
37,
38,
38,
38,
39,
41,
41,
42,
42,
43
},
aid2 {
40,
13,
16,
13,
56,
19,
20,
26,
13,
14,
19,
12,
17,
20,
16,
26,
55,
28,
29,
38,
39,
40,
81,
13,
15,
44,
20,
21,
45,
18,
46,
47,
19,
22,
18,
48,
49,
50,
51,
23,
52,
53,
24,
25,
54,
30,
31,
57,
58,
59,
60,
61,
62,
63,
27,
29,
33,
64,
32,
34,
65,
66,
67,
68,
69,
70,
71,
72,
73,
33,
35,
74,
36,
75,
76,
37,
41,
37,
40,
39,
77,
78,
79,
42,
43,
80,
43,
82,
83
},
order {
single,
single,
single,
single,
single,
double,
double,
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,
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,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 8,
top 15,
bottom 13,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 7,
bottom 3,
below 12,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 7,
top 21,
bottom 20,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 9,
bottom 19,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 26,
top 29,
bottom 33,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 10,
top 32,
bottom 34,
below 65,
parity clockwise,
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,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83
},
conformers {
{
x {
{ 93421, 10, -4 },
{ 29606, 10, -4 },
{ 23641, 10, -4 },
{ 54763, 10, -4 },
{ 5113, 10, -3 },
{ 33456, 10, -4 },
{ 4354, 10, -3 },
{ 35334, 10, -4 },
{ 42058, 10, -4 },
{ 68777, 10, -4 },
{ 78657, 10, -4 },
{ 29488, 10, -4 },
{ 3359, 10, -3 },
{ 49386, 10, -4 },
{ 2003, 10, -3 },
{ 37024, 10, -4 },
{ 2944, 10, -3 },
{ 2, 10, 0 },
{ 45619, 10, -4 },
{ 45284, 10, -4 },
{ 59335, 10, -4 },
{ 30362, 10, -4 },
{ 65182, 10, -4 },
{ 20573, 10, -4 },
{ 33489, 10, -4 },
{ 42096, 10, -4 },
{ 50776, 10, -4 },
{ 68616, 10, -4 },
{ 59797, 10, -4 },
{ 75131, 10, -4 },
{ 61079, 10, -4 },
{ 59956, 10, -4 },
{ 50856, 10, -4 },
{ 77277, 10, -4 },
{ 59956, 10, -4 },
{ 77277, 10, -4 },
{ 68616, 10, -4 },
{ 77494, 10, -4 },
{ 68777, 10, -4 },
{ 83456, 10, -4 },
{ 50856, 10, -4 },
{ 59797, 10, -4 },
{ 50776, 10, -4 },
{ 37945, 10, -4 },
{ 5193, 10, -3 },
{ 13862, 10, -4 },
{ 18752, 10, -4 },
{ 34791, 10, -4 },
{ 26888, 10, -4 },
{ 18686, 10, -4 },
{ 13836, 10, -4 },
{ 57649, 10, -4 },
{ 64918, 10, -4 },
{ 28423, 10, -4 },
{ 47415, 10, -4 },
{ 20016, 10, -4 },
{ 67726, 10, -4 },
{ 21838, 10, -4 },
{ 14503, 10, -4 },
{ 19307, 10, -4 },
{ 276, 10, -2 },
{ 35428, 10, -4 },
{ 39378, 10, -4 },
{ 45424, 10, -4 },
{ 7601, 10, -3 },
{ 63806, 10, -4 },
{ 55824, 10, -4 },
{ 74507, 10, -4 },
{ 813, 10, -2 },
{ 75756, 10, -4 },
{ 66734, 10, -4 },
{ 58536, 10, -4 },
{ 55425, 10, -4 },
{ 45523, 10, -4 },
{ 83382, 10, -4 },
{ 79397, 10, -4 },
{ 80532, 10, -4 },
{ 82899, 10, -4 },
{ 74457, 10, -4 },
{ 45523, 10, -4 },
{ 81517, 10, -4 },
{ 59821, 10, -4 },
{ 45395, 10, -4 }
},
y {
{ -40982, 10, -4 },
{ 21676, 10, -4 },
{ 3179, 10, -3 },
{ 16007, 10, -4 },
{ 55122, 10, -4 },
{ -8615, 10, -4 },
{ 29776, 10, -4 },
{ 48016, 10, -4 },
{ 6418, 10, -4 },
{ -8618, 10, -4 },
{ -50519, 10, -4 },
{ 39903, 10, -4 },
{ 30783, 10, -4 },
{ 37889, 10, -4 },
{ 42963, 10, -4 },
{ 15059, 10, -4 },
{ 5602, 10, -3 },
{ 52904, 10, -4 },
{ 20055, 10, -4 },
{ 47009, 10, -4 },
{ 36882, 10, -4 },
{ 7603, 10, -4 },
{ 44995, 10, -4 },
{ 9644, 10, -4 },
{ -1897, 10, -4 },
{ -3582, 10, -4 },
{ -8548, 10, -4 },
{ -19033, 10, -4 },
{ -334, 10, -3 },
{ 43988, 10, -4 },
{ 54115, 10, -4 },
{ -24033, 10, -4 },
{ -18964, 10, -4 },
{ -24033, 10, -4 },
{ -34033, 10, -4 },
{ -34033, 10, -4 },
{ -39033, 10, -4 },
{ -3718, 10, -4 },
{ -49448, 10, -4 },
{ -41816, 10, -4 },
{ -39101, 10, -4 },
{ -54725, 10, -4 },
{ -49517, 10, -4 },
{ 39047, 10, -4 },
{ 32235, 10, -4 },
{ 43596, 10, -4 },
{ 36896, 10, -4 },
{ 59152, 10, -4 },
{ 61671, 10, -4 },
{ 58963, 10, -4 },
{ 52234, 10, -4 },
{ 30916, 10, -4 },
{ 34186, 10, -4 },
{ 13492, 10, -4 },
{ 9539, 10, -4 },
{ 2676, 10, -3 },
{ 39341, 10, -4 },
{ 15713, 10, -4 },
{ 1091, 10, -3 },
{ 3575, 10, -4 },
{ -3836, 10, -4 },
{ -7786, 10, -4 },
{ 42, 10, -4 },
{ -11679, 10, -4 },
{ -1484, 10, -3 },
{ 1389, 10, -4 },
{ 142, 10, -3 },
{ 37819, 10, -4 },
{ 43364, 10, -4 },
{ 50156, 10, -4 },
{ 56658, 10, -4 },
{ 59769, 10, -4 },
{ 51571, 10, -4 },
{ -22126, 10, -4 },
{ -25109, 10, -4 },
{ -18207, 10, -4 },
{ -9123, 10, -4 },
{ -68, 10, -3 },
{ 1687, 10, -4 },
{ -35939, 10, -4 },
{ -5602, 10, -3 },
{ -60925, 10, -4 },
{ -52596, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
12,
13,
14,
16,
27,
28,
35,
35,
36,
36,
37,
39,
41,
42
},
aid2 {
39,
40,
44,
3,
21,
9,
26,
65,
37,
41,
37,
40,
39,
42,
43,
43
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 123, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 5
},
{
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 "2021.10.14"
},
value binary '00000371F07FB800001000000000000000000000000162C580003C60
81000000000058C1F000001E00500800013D2CC19E0432C8F3C99600A803257254028280202102
24089921F864B91A60FAC0D1B59F6008649600DCCA179890C20E80000040001200001000048000
240000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aR,9R)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-isobutyl-4-i
sopropyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6
,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aR,9R)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpro
pyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-
7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aR,9R)-5-bromo-N-[(1S
,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propa
n-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,
6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aR,9R)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpro
pyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-
7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aR,9R)-5-bromanyl-7-methyl-N-[(1S,2S,4R,7S)-7-(2-methylp
ropyl)-2-oxidanyl-5,8-bis(oxidanylidene)-4-propan-2-yl-3-oxa-6,9-diazatricyclo
[7.3.0.02,6]dodecan-4-yl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-car
boxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aR,9R)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-isobutyl-4-i
sopropyl-5,8-diketo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-
6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37
)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(3
3)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3
,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "OZVBMTJYIDMWIL-AYFBDAFISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 38, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "653.22128"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C32H40BrN5O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "654.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6
=C(NC7=CC=CC(=C67)C5=C4)Br)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC
(=O)[C@H]4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 118, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "653.22128"
}
},
count {
heavy-atom 43,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}