PC-Compounds ::= {
{
id {
id cid 56926893
},
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 {
f,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
22,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
35,
36,
36,
37,
37,
38,
38
},
aid2 {
39,
14,
16,
23,
21,
27,
13,
15,
46,
14,
17,
19,
21,
22,
60,
27,
30,
71,
11,
12,
13,
40,
12,
41,
42,
43,
44,
14,
45,
16,
18,
47,
48,
49,
20,
21,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
25,
27,
61,
24,
29,
26,
32,
31,
62,
63,
28,
64,
65,
30,
66,
67,
33,
68,
69,
70,
35,
36,
34,
72,
34,
73,
74,
37,
75,
38,
76,
39,
77,
39,
78
},
order {
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,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 6,
top 10,
bottom 14,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 6,
top 16,
bottom 18,
below 47,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 7,
top 21,
bottom 20,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 8,
top 27,
bottom 25,
below 61,
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 {
{ 125263, 10, -4 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 81962, 10, -4 },
{ 90622, 10, -4 },
{ 3866, 10, -3 },
{ 55981, 10, -4 },
{ 73301, 10, -4 },
{ 73301, 10, -4 },
{ 3, 10, 0 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 3866, 10, -3 },
{ 4732, 10, -3 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 64641, 10, -4 },
{ 2134, 10, -3 },
{ 55981, 10, -4 },
{ 64641, 10, -4 },
{ 73301, 10, -4 },
{ 81962, 10, -4 },
{ 3866, 10, -3 },
{ 4732, 10, -3 },
{ 90622, 10, -4 },
{ 55981, 10, -4 },
{ 81962, 10, -4 },
{ 64641, 10, -4 },
{ 2956, 10, -3 },
{ 73301, 10, -4 },
{ 99282, 10, -4 },
{ 47481, 10, -4 },
{ 2948, 10, -3 },
{ 38501, 10, -4 },
{ 99282, 10, -4 },
{ 107942, 10, -4 },
{ 107942, 10, -4 },
{ 116603, 10, -4 },
{ 116603, 10, -4 },
{ 28395, 10, -4 },
{ 2975, 10, -3 },
{ 2025, 10, -3 },
{ 14174, 10, -4 },
{ 18923, 10, -4 },
{ 3866, 10, -3 },
{ 4403, 10, -3 },
{ 3, 10, 0 },
{ 23894, 10, -4 },
{ 2788, 10, -3 },
{ 59272, 10, -4 },
{ 2444, 10, -3 },
{ 1597, 10, -3 },
{ 1824, 10, -3 },
{ 49781, 10, -4 },
{ 55981, 10, -4 },
{ 62181, 10, -4 },
{ 70841, 10, -4 },
{ 64641, 10, -4 },
{ 58441, 10, -4 },
{ 67932, 10, -4 },
{ 81962, 10, -4 },
{ 94607, 10, -4 },
{ 86636, 10, -4 },
{ 59966, 10, -4 },
{ 51996, 10, -4 },
{ 60656, 10, -4 },
{ 68626, 10, -4 },
{ 24227, 10, -4 },
{ 75422, 10, -4 },
{ 79407, 10, -4 },
{ 67932, 10, -4 },
{ 52886, 10, -4 },
{ 24099, 10, -4 },
{ 38525, 10, -4 },
{ 93913, 10, -4 },
{ 107942, 10, -4 },
{ 107942, 10, -4 },
{ 121972, 10, -4 }
},
y {
{ -7154, 10, -4 },
{ 37846, 10, -4 },
{ -7154, 10, -4 },
{ 27846, 10, -4 },
{ -7154, 10, -4 },
{ 12846, 10, -4 },
{ 22846, 10, -4 },
{ 12846, 10, -4 },
{ -7154, 10, -4 },
{ 27846, 10, -4 },
{ 36507, 10, -4 },
{ 27846, 10, -4 },
{ 22846, 10, -4 },
{ 27846, 10, -4 },
{ 7846, 10, -4 },
{ -2154, 10, -4 },
{ 27846, 10, -4 },
{ 12846, 10, -4 },
{ 12846, 10, -4 },
{ 37846, 10, -4 },
{ 22846, 10, -4 },
{ 7846, 10, -4 },
{ -17154, 10, -4 },
{ -22154, 10, -4 },
{ 12846, 10, -4 },
{ -17154, 10, -4 },
{ -2154, 10, -4 },
{ -22154, 10, -4 },
{ -22222, 10, -4 },
{ -17154, 10, -4 },
{ 7846, 10, -4 },
{ -32569, 10, -4 },
{ -32638, 10, -4 },
{ -37846, 10, -4 },
{ -2154, 10, -4 },
{ 12846, 10, -4 },
{ -7154, 10, -4 },
{ 7846, 10, -4 },
{ -2154, 10, -4 },
{ 21858, 10, -4 },
{ 40492, 10, -4 },
{ 40492, 10, -4 },
{ 29967, 10, -4 },
{ 2174, 10, -3 },
{ 31346, 10, -4 },
{ 9746, 10, -4 },
{ 14046, 10, -4 },
{ -1077, 10, -4 },
{ -798, 10, -3 },
{ 30946, 10, -4 },
{ 18216, 10, -4 },
{ 15946, 10, -4 },
{ 7477, 10, -4 },
{ 12846, 10, -4 },
{ 6646, 10, -4 },
{ 12846, 10, -4 },
{ 37846, 10, -4 },
{ 44046, 10, -4 },
{ 37846, 10, -4 },
{ 9746, 10, -4 },
{ 14046, 10, -4 },
{ 17596, 10, -4 },
{ 17596, 10, -4 },
{ -12404, 10, -4 },
{ -12404, 10, -4 },
{ -26903, 10, -4 },
{ -26903, 10, -4 },
{ -1906, 10, -3 },
{ -2298, 10, -3 },
{ -16077, 10, -4 },
{ -4054, 10, -4 },
{ -35606, 10, -4 },
{ -35717, 10, -4 },
{ -44046, 10, -4 },
{ -5254, 10, -4 },
{ 19046, 10, -4 },
{ -13354, 10, -4 },
{ 10946, 10, -4 }
},
style {
annotation {
wedge-down,
wavy,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
15,
17,
22,
23,
23,
24,
29,
31,
31,
32,
33,
35,
36,
37,
38
},
aid2 {
45,
18,
20,
25,
24,
29,
32,
33,
35,
36,
34,
34,
37,
38,
39,
39
}
}
}
}
}
},
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 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 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 '00000371F07BB9000000000000000000000018000000000000003060
00000000000000014000001F00100000000D2CE1980E320683C004008802215210000208002020
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 "(6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-4,8,
9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,
10,13-trione"
},
{
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 "(6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-4,8,
9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,
10,13-trione"
},
{
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 "(6S,9R,12R)-6-cyclopropyl-12-[(4-fluo
rophenyl)methyl]-4,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-
1(22),18,20-triene-7,10,13-trione"
},
{
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 "(6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-4,8,
9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,
10,13-trione"
},
{
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 "(6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-4,8,
9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,
10,13-trione"
},
{
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 "(6S,9R,12R)-6-cyclopropyl-12-(4-fluorobenzyl)-4,8,9-trimet
hyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-tr
ione"
},
{
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/c1-19-18-39-26-9-5-4-7-22(26)8-6-16-3
2-29(37)25(17-21-10-14-24(31)15-11-21)34-28(36)20(2)35(3)30(38)27(33-19)23-12-
13-23/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)/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 "SBGLLABFHQIDCY-XWMYMNJZSA-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 "538.29553390"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H39FN4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "538.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1COC2=CC=CC=C2CCCNC(=O)C(NC(=O)C(N(C(=O)C(N1)C3CC3)C)C)C
C4=CC=C(C=C4)F"
},
{
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]1C(=O)N[C@@H](C(=O)NCCCC2=CC=CC=C2OCC(N[C@H](C(=O)N
1C)C3CC3)C)CC4=CC=C(C=C4)F"
},
{
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 { 998, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "538.29553390"
}
},
count {
heavy-atom 39,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}