PC-Compounds ::= {
{
id {
id cid 3035433
},
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
},
element {
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,
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,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
28,
28,
29,
30,
31,
31,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
39,
39,
40
},
aid2 {
11,
49,
16,
27,
30,
10,
15,
16,
10,
12,
45,
17,
27,
53,
22,
28,
30,
22,
31,
11,
41,
13,
14,
16,
18,
42,
15,
19,
17,
43,
44,
21,
22,
46,
20,
47,
48,
23,
50,
25,
26,
51,
24,
52,
24,
54,
55,
56,
57,
58,
59,
60,
61,
29,
29,
33,
34,
32,
32,
35,
36,
37,
62,
38,
63,
39,
64,
40,
65,
38,
66,
67,
40,
68,
69
},
order {
single,
single,
double,
double,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 5,
top 11,
bottom 6,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 13,
bottom 10,
below 14,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 6,
top 18,
bottom 16,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 7,
top 14,
bottom 22,
below 46,
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
},
conformers {
{
x {
{ 68411, 10, -4 },
{ 109693, 10, -4 },
{ 39491, 10, -4 },
{ 38832, 10, -4 },
{ 9302, 10, -3 },
{ 85159, 10, -4 },
{ 5383, 10, -3 },
{ 4883, 10, -3 },
{ 66536, 10, -4 },
{ 83946, 10, -4 },
{ 77145, 10, -4 },
{ 94914, 10, -4 },
{ 82015, 10, -4 },
{ 69814, 10, -4 },
{ 91826, 10, -4 },
{ 99762, 10, -4 },
{ 60065, 10, -4 },
{ 99118, 10, -4 },
{ 78496, 10, -4 },
{ 109077, 10, -4 },
{ 98799, 10, -4 },
{ 5784, 10, -3 },
{ 85289, 10, -4 },
{ 95509, 10, -4 },
{ 113281, 10, -4 },
{ 114833, 10, -4 },
{ 4383, 10, -3 },
{ 3982, 10, -3 },
{ 37595, 10, -4 },
{ 47892, 10, -4 },
{ 65837, 10, -4 },
{ 56452, 10, -4 },
{ 32295, 10, -4 },
{ 2769, 10, -3 },
{ 74895, 10, -4 },
{ 55475, 10, -4 },
{ 22318, 10, -4 },
{ 2, 10, 0 },
{ 74168, 10, -4 },
{ 64392, 10, -4 },
{ 76238, 10, -4 },
{ 91087, 10, -4 },
{ 69043, 10, -4 },
{ 66917, 10, -4 },
{ 80621, 10, -4 },
{ 62113, 10, -4 },
{ 93125, 10, -4 },
{ 99642, 10, -4 },
{ 68318, 10, -4 },
{ 724, 10, -2 },
{ 105508, 10, -4 },
{ 104868, 10, -4 },
{ 53367, 10, -4 },
{ 83262, 10, -4 },
{ 99606, 10, -4 },
{ 107655, 10, -4 },
{ 115887, 10, -4 },
{ 118906, 10, -4 },
{ 119903, 10, -4 },
{ 118402, 10, -4 },
{ 109764, 10, -4 },
{ 33744, 10, -4 },
{ 2638, 10, -3 },
{ 8045, 10, -3 },
{ 49858, 10, -4 },
{ 17789, 10, -4 },
{ 14082, 10, -4 },
{ 79304, 10, -4 },
{ 63905, 10, -4 }
},
y {
{ 19857, 10, -4 },
{ 5732, 10, -4 },
{ 22788, 10, -4 },
{ -22736, 10, -4 },
{ 1186, 10, -3 },
{ -221, 10, -3 },
{ 13779, 10, -4 },
{ -8128, 10, -4 },
{ -9523, 10, -4 },
{ 7657, 10, -4 },
{ 14987, 10, -4 },
{ -4122, 10, -4 },
{ 23721, 10, -4 },
{ 8186, 10, -4 },
{ 21789, 10, -4 },
{ 4556, 10, -4 },
{ 596, 10, -3 },
{ -13196, 10, -4 },
{ 33526, 10, -4 },
{ -14092, 10, -4 },
{ 29526, 10, -4 },
{ -3789, 10, -4 },
{ 41422, 10, -4 },
{ 39409, 10, -4 },
{ -23166, 10, -4 },
{ -5915, 10, -4 },
{ 13779, 10, -4 },
{ -3789, 10, -4 },
{ 596, 10, -3 },
{ -18502, 10, -4 },
{ -19916, 10, -4 },
{ -24436, 10, -4 },
{ -10991, 10, -4 },
{ 9184, 10, -4 },
{ -25889, 10, -4 },
{ -35241, 10, -4 },
{ -7997, 10, -4 },
{ 2158, 10, -4 },
{ -36715, 10, -4 },
{ -41422, 10, -4 },
{ 4074, 10, -4 },
{ -9, 10, -1 },
{ 2034, 10, -4 },
{ 13667, 10, -4 },
{ -6435, 10, -4 },
{ 11812, 10, -4 },
{ -14786, 10, -4 },
{ -19374, 10, -4 },
{ 26056, 10, -4 },
{ 34653, 10, -4 },
{ -19162, 10, -4 },
{ 28258, 10, -4 },
{ 19961, 10, -4 },
{ 47282, 10, -4 },
{ 44063, 10, -4 },
{ -25772, 10, -4 },
{ -28792, 10, -4 },
{ -2056, 10, -3 },
{ -9484, 10, -4 },
{ -845, 10, -4 },
{ -2346, 10, -4 },
{ -17019, 10, -4 },
{ 15244, 10, -4 },
{ -23135, 10, -4 },
{ -37867, 10, -4 },
{ -12232, 10, -4 },
{ 4008, 10, -4 },
{ -40188, 10, -4 },
{ -47603, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
10,
11,
12,
13,
13,
15,
17,
19,
21,
23,
28,
28,
29,
30,
31,
31,
32,
33,
34,
35,
36,
37,
39
},
aid2 {
22,
30,
22,
31,
41,
1,
18,
15,
19,
21,
14,
23,
24,
24,
29,
33,
34,
32,
32,
35,
36,
37,
38,
39,
40,
38,
40
}
}
}
}
}
},
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 { 109, 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 '00000371E07BB800000000000000000000000000000162C000003060
C1000580160058815000001E00100800000D6CC1980433C083C00200A802277274008200012502
00098881B86CC88A663AC0DDB19471886ED703D8D9E7B8C8E08E80000000000200000000000000
040000000000000000'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 "(7S)-7-[[(2S,3aS,4S)-4-hydroxy-2-isobutyl-1-oxo-3,3a-dihyd
ro-2H-imidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzo
diazepine-5,13-dione"
},
{
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 "(7S)-7-[[(2S,3aS,4S)-4-hydroxy-2-(2-methylpropyl)-1-oxo-3,
3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1
,4]benzodiazepine-5,13-dione"
},
{
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 "(7S)-7-[[(2S,3aS,4S)-4-
hydroxy-2-(2-methylpropyl)-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]i
ndol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione"
},
{
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 "(7S)-7-[[(2S,3aS,4S)-4-hydroxy-2-(2-methylpropyl)-1-oxo-3,
3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1
,4]benzodiazepine-5,13-dione"
},
{
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 "(7S)-7-[[(2S,3aS,4S)-2-(2-methylpropyl)-4-oxidanyl-1-oxida
nylidene-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazoli
no[3,2-a][1,4]benzodiazepine-5,13-dione"
},
{
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 "(7S)-7-[[(2S,3aS,4S)-4-hydroxy-2-isobutyl-1-keto-3,3a-dihy
dro-2H-imidaz[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzo
diazepine-5,13-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C31H29N5O4/c1-17(2)15-22-29(39)36-25-14-8-5-11-20
(25)31(40,30(36)34-22)16-23-26-32-21-12-6-3-9-18(21)28(38)35(26)24-13-7-4-10-1
9(24)27(37)33-23/h3-14,17,22-23,30,34,40H,15-16H2,1-2H3,(H,33,37)/t22-,23-,30-
,31-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MGMRIOLWEROPJY-FPACPZPDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 3, 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 "535.22195442"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C31H29N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "535.6"
},
{
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)N2C(N1)C(C3=CC=CC=C32)(CC4C5=NC6=CC=CC=C6C(=O
)N5C7=CC=CC=C7C(=O)N4)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)N2[C@H](N1)[C@@](C3=CC=CC=C32)(C[C@H]4C5=
NC6=CC=CC=C6C(=O)N5C7=CC=CC=C7C(=O)N4)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 { 114, 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 "535.22195442"
}
},
count {
heavy-atom 40,
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
}
}
}