PC-Compounds ::= {
{
id {
id cid 56926785
},
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
},
element {
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,
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,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
11,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
35,
36,
36,
37
},
aid2 {
12,
21,
28,
17,
23,
10,
15,
42,
12,
14,
19,
17,
18,
61,
23,
24,
68,
10,
11,
13,
38,
12,
39,
16,
40,
41,
43,
44,
45,
17,
20,
46,
21,
47,
48,
49,
50,
51,
22,
23,
52,
53,
54,
55,
56,
57,
58,
59,
60,
26,
62,
63,
25,
64,
65,
27,
66,
67,
29,
30,
28,
31,
32,
35,
69,
36,
70,
33,
71,
34,
72,
34,
73,
74,
37,
75,
37,
76,
77
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 13,
bottom 11,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 9,
bottom 12,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 6,
top 17,
bottom 20,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 7,
top 23,
bottom 22,
below 52,
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
},
conformers {
{
x {
{ 4732, 10, -3 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 71371, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 71371, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 53336, 10, -4 },
{ 643, 10, -2 },
{ 81371, 10, -4 },
{ 80622, 10, -4 },
{ 555, 10, -2 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 65037, 10, -4 },
{ 48127, 10, -4 },
{ 89722, 10, -4 },
{ 71801, 10, -4 },
{ 89802, 10, -4 },
{ 80781, 10, -4 },
{ 67202, 10, -4 },
{ 50292, 10, -4 },
{ 59829, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 45981, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 23291, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 4908, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 48535, 10, -4 },
{ 5252, 10, -3 },
{ 45981, 10, -4 },
{ 48012, 10, -4 },
{ 5953, 10, -3 },
{ 81534, 10, -4 },
{ 87563, 10, -4 },
{ 75173, 10, -4 },
{ 86817, 10, -4 },
{ 73236, 10, -4 },
{ 69608, 10, -4 },
{ 42214, 10, -4 },
{ 95055, 10, -4 },
{ 66396, 10, -4 },
{ 95183, 10, -4 },
{ 80757, 10, -4 },
{ 73115, 10, -4 },
{ 45721, 10, -4 },
{ 61171, 10, -4 }
},
y {
{ 14602, 10, -4 },
{ 9602, 10, -4 },
{ -15398, 10, -4 },
{ 4261, 10, -4 },
{ 29602, 10, -4 },
{ 9602, 10, -4 },
{ -398, 10, -4 },
{ -9881, 10, -4 },
{ 29602, 10, -4 },
{ 24602, 10, -4 },
{ 39602, 10, -4 },
{ 14602, 10, -4 },
{ 24602, 10, -4 },
{ -398, 10, -4 },
{ 24602, 10, -4 },
{ 44602, 10, -4 },
{ -5398, 10, -4 },
{ -5398, 10, -4 },
{ 14602, 10, -4 },
{ -5398, 10, -4 },
{ 14602, 10, -4 },
{ -15313, 10, -4 },
{ -281, 10, -3 },
{ -9881, 10, -4 },
{ -398, 10, -4 },
{ -25076, 10, -4 },
{ 9602, 10, -4 },
{ 14602, 10, -4 },
{ -28083, 10, -4 },
{ -31832, 10, -4 },
{ 1467, 10, -3 },
{ 25017, 10, -4 },
{ 25086, 10, -4 },
{ 30294, 10, -4 },
{ -37846, 10, -4 },
{ -41595, 10, -4 },
{ -44602, 10, -4 },
{ 23402, 10, -4 },
{ 33102, 10, -4 },
{ 38525, 10, -4 },
{ 45428, 10, -4 },
{ 35802, 10, -4 },
{ 29971, 10, -4 },
{ 21502, 10, -4 },
{ 19232, 10, -4 },
{ 2702, 10, -4 },
{ 23525, 10, -4 },
{ 30428, 10, -4 },
{ 49971, 10, -4 },
{ 47702, 10, -4 },
{ 39232, 10, -4 },
{ -8141, 10, -4 },
{ 19971, 10, -4 },
{ 17702, 10, -4 },
{ 9232, 10, -4 },
{ -29, 10, -4 },
{ -8498, 10, -4 },
{ -10768, 10, -4 },
{ 15678, 10, -4 },
{ 8776, 10, -4 },
{ 5802, 10, -4 },
{ -12135, 10, -4 },
{ -15042, 10, -4 },
{ -16079, 10, -4 },
{ -9555, 10, -4 },
{ 2559, 10, -4 },
{ -154, 10, -4 },
{ -15794, 10, -4 },
{ -23894, 10, -4 },
{ -29967, 10, -4 },
{ 11508, 10, -4 },
{ 28054, 10, -4 },
{ 28165, 10, -4 },
{ 36494, 10, -4 },
{ -3971, 10, -3 },
{ -45783, 10, -4 },
{ -50655, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
14,
18,
26,
26,
27,
27,
28,
29,
30,
31,
32,
33,
35,
36
},
aid2 {
13,
39,
20,
22,
29,
30,
28,
31,
32,
35,
36,
33,
34,
34,
37,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 741, 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 "2021.05.07"
},
value ival 5
},
{
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 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 "2021.05.07"
},
value binary '00000371F07BB8000000000000000000000000000000000000003060
00000000000000014000001E00100000000D2CE19806320683C004008802215210000208002020
000888818E08880E663284B13B973820A4D61198A807B8C8A08E00000000000800000000000000
100000000000000000'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 "(6S,9R,12R)-12-benzyl-8,9-dimethyl-6-[(1S)-1-methylpropyl]
-2-oxa-5,8,11,14-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-7,10,13-tri
one"
},
{
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 "(6S,9R,12R)-6-[(2S)-butan-2-yl]-8,9-dimethyl-12-(phenylmet
hyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.4.0]heneicosa-1(21),17,19-triene-7,10,1
3-trione"
},
{
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 "(6S,9R,12R)-12-benzyl-6-[(2S)-
butan-2-yl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[15.4.0]henicosa-1(21),
17,19-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 "2021.05.07"
},
value sval "(6S,9R,12R)-12-benzyl-6-[(2S)-butan-2-yl]-8,9-dimethyl-2-o
xa-5,8,11,14-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-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 "2021.05.07"
},
value sval "(6S,9R,12R)-6-[(2S)-butan-2-yl]-8,9-dimethyl-12-(phenylmet
hyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-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 "2021.05.07"
},
value sval "(6S,9R,12R)-12-benzyl-8,9-dimethyl-6-[(1S)-1-methylpropyl]
-2-oxa-5,8,11,14-tetrazabicyclo[15.4.0]heneicosa-1(21),17,19-triene-7,10,13-tr
ione"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H40N4O4/c1-5-20(2)26-29(36)33(4)21(3)27(34)32-
24(19-22-11-7-6-8-12-22)28(35)31-16-15-23-13-9-10-14-25(23)37-18-17-30-26/h6-1
4,20-21,24,26,30H,5,15-19H2,1-4H3,(H,31,35)(H,32,34)/t20-,21+,24+,26-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DQJXOEHBWVVKTL-MIUUGJTFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "508.30495577"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H40N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "508.7"
},
{
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)C1C(=O)N(C(C(=O)NC(C(=O)NCCC2=CC=CC=C2OCCN1)CC3=CC=C
C=C3)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[C@H](C)[C@H]1C(=O)N([C@@H](C(=O)N[C@@H](C(=O)NCCC2=CC=C
C=C2OCCN1)CC3=CC=CC=C3)C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 998, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "508.30495577"
}
},
count {
heavy-atom 37,
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
}
}
}