PC-Compounds ::= {
{
id {
id cid 56841653
},
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 {
cl,
f,
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,
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,
2,
3,
4,
4,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
24,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
37,
37,
38,
38,
39,
39,
40,
40
},
aid2 {
83,
41,
16,
18,
24,
23,
29,
81,
82,
15,
17,
48,
16,
19,
20,
23,
25,
62,
29,
32,
73,
13,
14,
15,
42,
14,
43,
44,
45,
46,
16,
47,
18,
49,
50,
21,
51,
22,
23,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
26,
30,
27,
29,
63,
28,
33,
34,
64,
65,
31,
66,
67,
35,
68,
32,
69,
70,
71,
72,
36,
74,
37,
38,
36,
75,
76,
39,
77,
40,
78,
41,
79,
41,
80
},
order {
single,
single,
double,
single,
single,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 8,
top 12,
bottom 16,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 4,
top 17,
bottom 21,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 9,
top 23,
bottom 22,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 10,
top 29,
bottom 27,
below 63,
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,
79,
80,
81,
82,
83
},
conformers {
{
x {
{ 50544, 10, -4 },
{ 111089, 10, -4 },
{ 33147, 10, -4 },
{ 24486, 10, -4 },
{ 67788, 10, -4 },
{ 76448, 10, -4 },
{ 55544, 10, -4 },
{ 24486, 10, -4 },
{ 41807, 10, -4 },
{ 59127, 10, -4 },
{ 59127, 10, -4 },
{ 15826, 10, -4 },
{ 10826, 10, -4 },
{ 5826, 10, -4 },
{ 24486, 10, -4 },
{ 33147, 10, -4 },
{ 15826, 10, -4 },
{ 15826, 10, -4 },
{ 50467, 10, -4 },
{ 41807, 10, -4 },
{ 7166, 10, -4 },
{ 50467, 10, -4 },
{ 59127, 10, -4 },
{ 24486, 10, -4 },
{ 67788, 10, -4 },
{ 33147, 10, -4 },
{ 76448, 10, -4 },
{ 41807, 10, -4 },
{ 67788, 10, -4 },
{ 15386, 10, -4 },
{ 50467, 10, -4 },
{ 59127, 10, -4 },
{ 33307, 10, -4 },
{ 85108, 10, -4 },
{ 15306, 10, -4 },
{ 24327, 10, -4 },
{ 93768, 10, -4 },
{ 85108, 10, -4 },
{ 102429, 10, -4 },
{ 93768, 10, -4 },
{ 102429, 10, -4 },
{ 14221, 10, -4 },
{ 15576, 10, -4 },
{ 6077, 10, -4 },
{ 0, 10, 0 },
{ 4749, 10, -4 },
{ 24486, 10, -4 },
{ 29856, 10, -4 },
{ 13706, 10, -4 },
{ 972, 10, -3 },
{ 15826, 10, -4 },
{ 45098, 10, -4 },
{ 35607, 10, -4 },
{ 41807, 10, -4 },
{ 48007, 10, -4 },
{ 4066, 10, -4 },
{ 1796, 10, -4 },
{ 10266, 10, -4 },
{ 56667, 10, -4 },
{ 50467, 10, -4 },
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{ 53758, 10, -4 },
{ 67788, 10, -4 },
{ 80433, 10, -4 },
{ 72463, 10, -4 },
{ 45792, 10, -4 },
{ 37822, 10, -4 },
{ 10053, 10, -4 },
{ 46482, 10, -4 },
{ 54452, 10, -4 },
{ 61248, 10, -4 },
{ 65233, 10, -4 },
{ 53758, 10, -4 },
{ 38712, 10, -4 },
{ 9925, 10, -4 },
{ 24351, 10, -4 },
{ 93768, 10, -4 },
{ 79739, 10, -4 },
{ 107798, 10, -4 },
{ 93768, 10, -4 },
{ 60914, 10, -4 },
{ 50175, 10, -4 },
{ 60544, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 62016, 10, -4 },
{ 107016, 10, -4 },
{ 62016, 10, -4 },
{ 97017, 10, -4 },
{ 62016, 10, -4 },
{ 133316, 10, -4 },
{ 82017, 10, -4 },
{ 92017, 10, -4 },
{ 82017, 10, -4 },
{ 62016, 10, -4 },
{ 97017, 10, -4 },
{ 105677, 10, -4 },
{ 97017, 10, -4 },
{ 92017, 10, -4 },
{ 97017, 10, -4 },
{ 77016, 10, -4 },
{ 67016, 10, -4 },
{ 97017, 10, -4 },
{ 82017, 10, -4 },
{ 62016, 10, -4 },
{ 107016, 10, -4 },
{ 92017, 10, -4 },
{ 52016, 10, -4 },
{ 77016, 10, -4 },
{ 47016, 10, -4 },
{ 82017, 10, -4 },
{ 52016, 10, -4 },
{ 67016, 10, -4 },
{ 46948, 10, -4 },
{ 47016, 10, -4 },
{ 52016, 10, -4 },
{ 36601, 10, -4 },
{ 77016, 10, -4 },
{ 36532, 10, -4 },
{ 31324, 10, -4 },
{ 82017, 10, -4 },
{ 67016, 10, -4 },
{ 77016, 10, -4 },
{ 62016, 10, -4 },
{ 67016, 10, -4 },
{ 91028, 10, -4 },
{ 109662, 10, -4 },
{ 109662, 10, -4 },
{ 99137, 10, -4 },
{ 90911, 10, -4 },
{ 100516, 10, -4 },
{ 78916, 10, -4 },
{ 82843, 10, -4 },
{ 7594, 10, -3 },
{ 60816, 10, -4 },
{ 100116, 10, -4 },
{ 82017, 10, -4 },
{ 75816, 10, -4 },
{ 82017, 10, -4 },
{ 67386, 10, -4 },
{ 58916, 10, -4 },
{ 56647, 10, -4 },
{ 107016, 10, -4 },
{ 113216, 10, -4 },
{ 107016, 10, -4 },
{ 78916, 10, -4 },
{ 83216, 10, -4 },
{ 86766, 10, -4 },
{ 86766, 10, -4 },
{ 56766, 10, -4 },
{ 56766, 10, -4 },
{ 5011, 10, -3 },
{ 42267, 10, -4 },
{ 42267, 10, -4 },
{ 4619, 10, -3 },
{ 53093, 10, -4 },
{ 65117, 10, -4 },
{ 33564, 10, -4 },
{ 33453, 10, -4 },
{ 25124, 10, -4 },
{ 88216, 10, -4 },
{ 63916, 10, -4 },
{ 80116, 10, -4 },
{ 55816, 10, -4 },
{ 136416, 10, -4 },
{ 136416, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
18,
19,
24,
24,
25,
26,
30,
33,
34,
34,
35,
37,
38,
39,
40
},
aid2 {
47,
21,
22,
26,
30,
27,
33,
35,
36,
37,
38,
36,
39,
40,
41,
41
}
}
}
}
}
},
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 { 832, 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 "2021.10.14"
},
value ival 7
},
{
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 5
},
{
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 3
},
{
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 '00000371F07BB9000400000000000000000018000000000000003060
00000000000000014000001F00100800000D3CE1980E320683C004008802215210000208002020
000888818E08880E663284B13B973820A4D61198A80798D8A28E00000000000800000000000000
100000000000000000'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 "(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3
,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene
-7,10,13-trione;hydrate;hydrochloride"
},
{
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 "(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3
,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene
-7,10,13-trione;hydrate;hydrochloride"
},
{
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 "(3R,6S,9R,12R)-6-cyclopropyl-1
2-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4
.0]docosa-1(22),18,20-triene-7,10,13-trione;hydrate;hydrochloride"
},
{
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 "(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3
,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene
-7,10,13-trione;hydrate;hydrochloride"
},
{
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 "(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3
,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene
-7,10,13-trione;hydrate;hydrochloride"
},
{
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 "(3R,6S,9R,12R)-6-cyclopropyl-12-(4-fluorobenzyl)-3,8,9-tri
methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13
-trione;hydrate;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C30H39FN4O4.ClH.H2O/c1-19-18-33-27(23-12-13-23)30
(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-
9-26(22)39-19;;/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(
H,32,37)(H,34,36);1H;1H2/t19-,20-,25-,27+;;/m1../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZWIXEQBDJMFCMN-DHHNQDMHSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "592.2827763"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H42ClFN4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "593.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CNC(C(=O)N(C(C(=O)NC(C(=O)NCCCC2=CC=CC=C2O1)CC3=CC=C(C=
C3)F)C)C)C4CC4.O.Cl"
},
{
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@@H]1CN[C@H](C(=O)N([C@@H](C(=O)N[C@@H](C(=O)NCCCC2=CC=
CC=C2O1)CC3=CC=C(C=C3)F)C)C)C4CC4.O.Cl"
},
{
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 { 101, 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 "592.2827763"
}
},
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 3,
tautomers -1
}
}
}