PC-Compounds ::= {
{
id {
id cid 16759307
},
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
},
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
}
},
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,
11,
11,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
20,
20,
20,
21,
21,
21,
22,
22,
22,
22,
23,
23,
23,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
30,
30,
31,
31,
32,
33,
33,
33,
34,
34,
35,
35,
36,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
43
},
aid2 {
12,
17,
12,
54,
18,
19,
24,
11,
15,
18,
12,
14,
19,
17,
24,
55,
23,
26,
33,
36,
37,
73,
12,
13,
44,
16,
45,
46,
18,
20,
47,
16,
48,
49,
50,
51,
19,
21,
25,
52,
53,
56,
57,
58,
24,
26,
29,
59,
27,
28,
60,
34,
35,
61,
62,
29,
30,
31,
63,
64,
65,
32,
38,
32,
37,
36,
66,
67,
68,
40,
69,
41,
70,
39,
71,
42,
72,
42,
74,
43,
75,
43,
76,
77,
78
},
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 6,
top 12,
bottom 13,
below 44,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 2,
bottom 7,
below 11,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 7,
top 18,
bottom 20,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 19,
bottom 8,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 24,
top 29,
bottom 26,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 9,
top 28,
bottom 27,
below 60,
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,
74,
75,
76,
77,
78
},
conformers {
{
x {
{ 43933, 10, -4 },
{ 3371, 10, -3 },
{ 45851, 10, -4 },
{ 68554, 10, -4 },
{ 53743, 10, -4 },
{ 35724, 10, -4 },
{ 5195, 10, -3 },
{ 62345, 10, -4 },
{ 89064, 10, -4 },
{ 98945, 10, -4 },
{ 34717, 10, -4 },
{ 4283, 10, -3 },
{ 24996, 10, -4 },
{ 52956, 10, -4 },
{ 26617, 10, -4 },
{ 2, 10, 0 },
{ 53666, 10, -4 },
{ 44844, 10, -4 },
{ 5861, 10, -3 },
{ 62076, 10, -4 },
{ 51624, 10, -4 },
{ 71063, 10, -4 },
{ 88904, 10, -4 },
{ 62384, 10, -4 },
{ 63083, 10, -4 },
{ 80084, 10, -4 },
{ 80244, 10, -4 },
{ 97564, 10, -4 },
{ 71144, 10, -4 },
{ 80244, 10, -4 },
{ 97564, 10, -4 },
{ 88904, 10, -4 },
{ 97782, 10, -4 },
{ 72203, 10, -4 },
{ 5497, 10, -3 },
{ 89064, 10, -4 },
{ 103743, 10, -4 },
{ 71144, 10, -4 },
{ 80084, 10, -4 },
{ 7321, 10, -3 },
{ 55977, 10, -4 },
{ 71063, 10, -4 },
{ 65097, 10, -4 },
{ 40371, 10, -4 },
{ 19338, 10, -4 },
{ 26923, 10, -4 },
{ 57986, 10, -4 },
{ 29685, 10, -4 },
{ 21582, 10, -4 },
{ 15832, 10, -4 },
{ 14997, 10, -4 },
{ 63599, 10, -4 },
{ 68259, 10, -4 },
{ 33086, 10, -4 },
{ 67703, 10, -4 },
{ 45555, 10, -4 },
{ 50359, 10, -4 },
{ 57694, 10, -4 },
{ 65712, 10, -4 },
{ 96298, 10, -4 },
{ 84094, 10, -4 },
{ 76111, 10, -4 },
{ 10367, 10, -3 },
{ 99685, 10, -4 },
{ 6581, 10, -3 },
{ 10082, 10, -3 },
{ 103187, 10, -4 },
{ 94744, 10, -4 },
{ 77233, 10, -4 },
{ 49316, 10, -4 },
{ 109922, 10, -4 },
{ 6581, 10, -3 },
{ 101805, 10, -4 },
{ 80108, 10, -4 },
{ 78864, 10, -4 },
{ 50947, 10, -4 },
{ 65682, 10, -4 },
{ 65721, 10, -4 }
},
y {
{ 5772, 10, -4 },
{ 11549, 10, -4 },
{ 45499, 10, -4 },
{ 13442, 10, -4 },
{ -16248, 10, -4 },
{ 31448, 10, -4 },
{ 19754, 10, -4 },
{ -1215, 10, -4 },
{ -16251, 10, -4 },
{ -58153, 10, -4 },
{ 21498, 10, -4 },
{ 15652, 10, -4 },
{ 19419, 10, -4 },
{ 29704, 10, -4 },
{ 35432, 10, -4 },
{ 28013, 10, -4 },
{ 3751, 10, -4 },
{ 3555, 10, -3 },
{ 12375, 10, -4 },
{ 33806, 10, -4 },
{ -6038, 10, -4 },
{ -16182, 10, -4 },
{ -26666, 10, -4 },
{ -11215, 10, -4 },
{ 43755, 10, -4 },
{ -10974, 10, -4 },
{ -31666, 10, -4 },
{ -31666, 10, -4 },
{ -26598, 10, -4 },
{ -41666, 10, -4 },
{ -41666, 10, -4 },
{ -46666, 10, -4 },
{ -11352, 10, -4 },
{ 47858, 10, -4 },
{ 49602, 10, -4 },
{ -57081, 10, -4 },
{ -4945, 10, -3 },
{ -46735, 10, -4 },
{ -62359, 10, -4 },
{ 57807, 10, -4 },
{ 59551, 10, -4 },
{ -57151, 10, -4 },
{ 63654, 10, -4 },
{ 24042, 10, -4 },
{ 16884, 10, -4 },
{ 13526, 10, -4 },
{ 26079, 10, -4 },
{ 4082, 10, -3 },
{ 3905, 10, -3 },
{ 32604, 10, -4 },
{ 24351, 10, -4 },
{ 27796, 10, -4 },
{ 34262, 10, -4 },
{ 5381, 10, -4 },
{ 1906, 10, -4 },
{ -4772, 10, -4 },
{ -12107, 10, -4 },
{ -7304, 10, -4 },
{ -19313, 10, -4 },
{ -22473, 10, -4 },
{ -6245, 10, -4 },
{ -6214, 10, -4 },
{ -32743, 10, -4 },
{ -2584, 10, -3 },
{ -2976, 10, -3 },
{ -16756, 10, -4 },
{ -8314, 10, -4 },
{ -5947, 10, -4 },
{ 44233, 10, -4 },
{ 47058, 10, -4 },
{ -48932, 10, -4 },
{ -43573, 10, -4 },
{ -63654, 10, -4 },
{ -68559, 10, -4 },
{ 6035, 10, -3 },
{ 63176, 10, -4 },
{ -6023, 10, -3 },
{ 69822, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
12,
14,
17,
22,
23,
25,
25,
30,
30,
31,
31,
32,
34,
35,
36,
38,
39,
40,
41
},
aid2 {
36,
37,
13,
2,
20,
8,
24,
60,
34,
35,
32,
38,
32,
37,
36,
40,
41,
39,
42,
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 { 122, 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 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 "2021.10.14"
},
value binary '00000371F07FB800000000000000000000000000000162C580003C60
C1020000000058C1F400001E00100800000D2CC19E043EC8F3C99600A803357754028280203102
2008D9A1F864991A60FAC0D1B59F6008649600DCC8079898C28E80000040001200001000048000
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 "(6aS,9S)-N-[(2R,4S,7R)-7-benzyl-2-hydroxy-4-methyl-5,8-dio
xo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahyd
ro-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 "(6aS,9S)-N-[(2R,4S,7R)-2-hydroxy-4-methyl-5,8-dioxo-7-(phe
nylmethyl)-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 "(6aS,9S)-N-[(2R,4S
I>,7R)-7-benzyl-2-hydroxy-4-methyl-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 "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aS,9S)-N-[(2R,4S,7R)-7-benzyl-2-hydroxy-4-methyl-5,8-dio
xo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahyd
ro-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 "(6aS,9S)-7-methyl-N-[(2R,4S,7R)-4-methyl-2-oxidanyl-5,8-bi
s(oxidanylidene)-7-(phenylmethyl)-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-carboxamide"
},
{
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 "(6aS,9S)-N-[(2R,4S,7R)-7-benzyl-2-hydroxy-5,8-diketo-4-met
hyl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahy
dro-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/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-
28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-
13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1
-2H3,(H,35,39)/t21-,25-,26+,27?,32-,33+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XCGSFFUVFURLIX-LQQUQIEXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "581.26381923"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C33H35N5O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "581.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C
6CC7=CNC8=CC=CC(=C78)C6=C5)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@]1(C(=O)N2[C@@H](C(=O)N3CCCC3[C@]2(O1)O)CC4=CC=CC=C4)N
C(=O)[C@@H]5CN([C@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C"
},
{
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 "581.26381923"
}
},
count {
heavy-atom 43,
atom-chiral 6,
atom-chiral-def 5,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}