PC-Compounds ::= {
{
id {
id cid 592735
},
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,
84,
85,
86,
87,
88
},
element {
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,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
22,
23,
23,
24,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
31,
31,
31,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
37,
37,
37,
38,
38,
38,
39,
40,
40,
41,
42,
42,
43
},
aid2 {
11,
14,
11,
69,
17,
18,
30,
11,
13,
18,
12,
17,
19,
14,
30,
58,
23,
27,
38,
39,
41,
86,
12,
16,
44,
15,
17,
45,
18,
21,
26,
28,
29,
20,
46,
47,
20,
48,
49,
50,
51,
33,
34,
52,
23,
25,
32,
53,
31,
54,
25,
27,
30,
55,
56,
57,
37,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
36,
70,
71,
35,
40,
72,
73,
74,
75,
76,
77,
36,
39,
41,
78,
79,
80,
81,
82,
83,
42,
43,
84,
85,
43,
87,
88
},
order {
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,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 2,
bottom 6,
below 12,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 7,
top 11,
bottom 16,
below 44,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 6,
top 15,
bottom 17,
below 45,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 8,
bottom 18,
below 21,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 23,
top 25,
bottom 32,
below 53,
parity any,
type tetrahedral
},
tetrahedral {
center 23,
above 9,
top 22,
bottom 31,
below 54,
parity any,
type tetrahedral
},
tetrahedral {
center 24,
above 25,
top 27,
bottom 30,
below 55,
parity any,
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,
84,
85,
86,
87,
88
},
conformers {
{
x {
{ 29606, 10, -4 },
{ 23641, 10, -4 },
{ 5113, 10, -3 },
{ 54763, 10, -4 },
{ 33456, 10, -4 },
{ 4354, 10, -3 },
{ 35334, 10, -4 },
{ 42058, 10, -4 },
{ 68777, 10, -4 },
{ 78657, 10, -4 },
{ 3359, 10, -3 },
{ 29488, 10, -4 },
{ 49386, 10, -4 },
{ 37024, 10, -4 },
{ 59335, 10, -4 },
{ 2003, 10, -3 },
{ 45284, 10, -4 },
{ 45619, 10, -4 },
{ 2944, 10, -3 },
{ 2, 10, 0 },
{ 30362, 10, -4 },
{ 59956, 10, -4 },
{ 68616, 10, -4 },
{ 50776, 10, -4 },
{ 50856, 10, -4 },
{ 69284, 10, -4 },
{ 59797, 10, -4 },
{ 60342, 10, -4 },
{ 58328, 10, -4 },
{ 42096, 10, -4 },
{ 77277, 10, -4 },
{ 59956, 10, -4 },
{ 20573, 10, -4 },
{ 33489, 10, -4 },
{ 68616, 10, -4 },
{ 77277, 10, -4 },
{ 75131, 10, -4 },
{ 77494, 10, -4 },
{ 68777, 10, -4 },
{ 50856, 10, -4 },
{ 83456, 10, -4 },
{ 59797, 10, -4 },
{ 50776, 10, -4 },
{ 35656, 10, -4 },
{ 53011, 10, -4 },
{ 13862, 10, -4 },
{ 18752, 10, -4 },
{ 34791, 10, -4 },
{ 26888, 10, -4 },
{ 18686, 10, -4 },
{ 13836, 10, -4 },
{ 28423, 10, -4 },
{ 54611, 10, -4 },
{ 7401, 10, -3 },
{ 45424, 10, -4 },
{ 4474, 10, -3 },
{ 48811, 10, -4 },
{ 47415, 10, -4 },
{ 67599, 10, -4 },
{ 74868, 10, -4 },
{ 63806, 10, -4 },
{ 55824, 10, -4 },
{ 66511, 10, -4 },
{ 60967, 10, -4 },
{ 54174, 10, -4 },
{ 5216, 10, -3 },
{ 57704, 10, -4 },
{ 64497, 10, -4 },
{ 20016, 10, -4 },
{ 83382, 10, -4 },
{ 79397, 10, -4 },
{ 21838, 10, -4 },
{ 14503, 10, -4 },
{ 19307, 10, -4 },
{ 276, 10, -2 },
{ 35428, 10, -4 },
{ 39378, 10, -4 },
{ 80161, 10, -4 },
{ 78756, 10, -4 },
{ 70101, 10, -4 },
{ 80532, 10, -4 },
{ 82899, 10, -4 },
{ 74457, 10, -4 },
{ 45523, 10, -4 },
{ 89634, 10, -4 },
{ 81517, 10, -4 },
{ 59821, 10, -4 },
{ 45395, 10, -4 }
},
y {
{ 21676, 10, -4 },
{ 3179, 10, -3 },
{ 55122, 10, -4 },
{ 16007, 10, -4 },
{ -8615, 10, -4 },
{ 29776, 10, -4 },
{ 48016, 10, -4 },
{ 6418, 10, -4 },
{ -8618, 10, -4 },
{ -50519, 10, -4 },
{ 30783, 10, -4 },
{ 39903, 10, -4 },
{ 37889, 10, -4 },
{ 15059, 10, -4 },
{ 36882, 10, -4 },
{ 42963, 10, -4 },
{ 47009, 10, -4 },
{ 20055, 10, -4 },
{ 5602, 10, -3 },
{ 52904, 10, -4 },
{ 7603, 10, -4 },
{ -24033, 10, -4 },
{ -19033, 10, -4 },
{ -8548, 10, -4 },
{ -18964, 10, -4 },
{ 35875, 10, -4 },
{ -334, 10, -3 },
{ 46831, 10, -4 },
{ 26933, 10, -4 },
{ -3582, 10, -4 },
{ -24033, 10, -4 },
{ -34033, 10, -4 },
{ 9644, 10, -4 },
{ -1897, 10, -4 },
{ -39033, 10, -4 },
{ -34033, 10, -4 },
{ 43988, 10, -4 },
{ -3718, 10, -4 },
{ -49448, 10, -4 },
{ -39101, 10, -4 },
{ -41816, 10, -4 },
{ -54725, 10, -4 },
{ -49517, 10, -4 },
{ 39279, 10, -4 },
{ 42919, 10, -4 },
{ 43596, 10, -4 },
{ 36896, 10, -4 },
{ 59152, 10, -4 },
{ 61671, 10, -4 },
{ 58963, 10, -4 },
{ 52234, 10, -4 },
{ 13492, 10, -4 },
{ -27174, 10, -4 },
{ -15974, 10, -4 },
{ -11679, 10, -4 },
{ -1795, 10, -3 },
{ -24817, 10, -4 },
{ 9539, 10, -4 },
{ 29909, 10, -4 },
{ 33179, 10, -4 },
{ 1389, 10, -4 },
{ 142, 10, -3 },
{ 46207, 10, -4 },
{ 53, 10, -1 },
{ 47456, 10, -4 },
{ 27557, 10, -4 },
{ 20764, 10, -4 },
{ 26309, 10, -4 },
{ 2676, 10, -3 },
{ -25109, 10, -4 },
{ -18207, 10, -4 },
{ 15713, 10, -4 },
{ 1091, 10, -3 },
{ 3575, 10, -4 },
{ -3836, 10, -4 },
{ -7786, 10, -4 },
{ 42, 10, -4 },
{ 40363, 10, -4 },
{ 49018, 10, -4 },
{ 47613, 10, -4 },
{ -9123, 10, -4 },
{ -68, 10, -3 },
{ 1687, 10, -4 },
{ -35939, 10, -4 },
{ -41299, 10, -4 },
{ -5602, 10, -3 },
{ -60925, 10, -4 },
{ -52596, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
12,
13,
14,
22,
23,
24,
32,
32,
35,
35,
36,
39,
40,
42
},
aid2 {
39,
41,
2,
16,
15,
21,
25,
31,
30,
35,
40,
36,
39,
41,
42,
43,
43
}
}
}
}
}
},
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 { 118, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 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 "2021.05.07"
},
value binary '00000371F07FB800000000000000000000000000000162C580003C78
81000000000058F1F000001E00100800000F2CC19E043EC8F3C99600A803357754028280203102
2008D9A1F864991A60FAC0D1B59F6008649600DCC8079899C29F80000040001200009000048000
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-[7-(1,1-dimethylpropyl)-2-hydroxy-4-isopropyl-5,8-dioxo-
3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexa
hydro-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 "2021.05.07"
},
value sval "N-[2-hydroxy-7-(2-methylbutan-2-yl)-5,8-dioxo-4-propan-2-y
l-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-he
xahydro-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 "2021.05.07"
},
value sval "N-[2-hydroxy-7-(2-methylbutan-2-yl)-5,8-dioxo-4-pro
pan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-
6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-ca
rboxamide"
},
{
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-[2-hydroxy-7-(2-methylbutan-2-yl)-5,8-dioxo-4-propan-2-y
l-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-he
xahydro-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 "2021.05.07"
},
value sval "7-methyl-N-[7-(2-methylbutan-2-yl)-2-oxidanyl-5,8-bis(oxid
anylidene)-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6,6a
,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide"
},
{
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-(7-tert-amyl-2-hydroxy-4-isopropyl-5,8-diketo-3-oxa-6,9-
diazatricyclo[7.3.0.02,6]dodecan-4-yl)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-i
ndolo[4,3-fg]quinoline-9-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C33H45N5O5/c1-7-31(4,5)27-29(40)37-13-9-12-25(37)
33(42)38(27)30(41)32(43-33,18(2)3)35-28(39)20-14-22-21-10-8-11-23-26(21)19(16-
34-23)15-24(22)36(6)17-20/h8,10-11,16,18,20,22,24-25,27,34,42H,7,9,12-15,17H2,
1-6H3,(H,35,39)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YLXBZBPHTNJZQE-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 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 "591.34206955"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H45N5O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "591.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(
CC6=CNC7=CC=CC5=C67)N(C4)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(
CC6=CNC7=CC=CC5=C67)N(C4)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 "2021.05.07"
},
value fval { 118, 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 "591.34206955"
}
},
count {
heavy-atom 43,
atom-chiral 7,
atom-chiral-def 0,
atom-chiral-undef 7,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}