PC-Compounds ::= {
{
id {
id cid 56926892
},
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,
84,
85
},
element {
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
31,
31,
32,
32,
33,
33,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39
},
aid2 {
11,
21,
30,
8,
12,
44,
11,
15,
23,
21,
22,
71,
27,
30,
78,
9,
11,
40,
10,
13,
41,
17,
42,
43,
14,
45,
46,
47,
48,
49,
16,
50,
51,
21,
25,
52,
18,
53,
54,
55,
56,
57,
19,
29,
20,
31,
24,
58,
59,
28,
30,
60,
63,
64,
65,
26,
61,
62,
66,
67,
68,
27,
69,
70,
72,
73,
32,
74,
75,
33,
76,
34,
77,
35,
36,
34,
79,
80,
37,
81,
38,
82,
39,
83,
39,
84,
85
},
order {
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,
double,
single,
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,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 4,
top 9,
bottom 11,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 13,
bottom 10,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 5,
top 21,
bottom 25,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 6,
top 30,
bottom 28,
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,
79,
80,
81,
82,
83,
84,
85
},
conformers {
{
x {
{ 23156, 10, -4 },
{ 30524, 10, -4 },
{ 66134, 10, -4 },
{ 44383, 10, -4 },
{ 31326, 10, -4 },
{ 45785, 10, -4 },
{ 74657, 10, -4 },
{ 37215, 10, -4 },
{ 29158, 10, -4 },
{ 30258, 10, -4 },
{ 327, 10, -2 },
{ 53427, 10, -4 },
{ 2, 10, 0 },
{ 63366, 10, -4 },
{ 33244, 10, -4 },
{ 73124, 10, -4 },
{ 222, 10, -2 },
{ 81643, 10, -4 },
{ 88, 10, -1 },
{ 91507, 10, -4 },
{ 38244, 10, -4 },
{ 5505, 10, -3 },
{ 2133, 10, -3 },
{ 91782, 10, -4 },
{ 23878, 10, -4 },
{ 88797, 10, -4 },
{ 82875, 10, -4 },
{ 52863, 10, -4 },
{ 85145, 10, -4 },
{ 65034, 10, -4 },
{ 983, 10, -2 },
{ 43319, 10, -4 },
{ 95406, 10, -4 },
{ 102027, 10, -4 },
{ 35962, 10, -4 },
{ 41132, 10, -4 },
{ 26418, 10, -4 },
{ 31588, 10, -4 },
{ 24231, 10, -4 },
{ 3663, 10, -3 },
{ 24162, 10, -4 },
{ 33006, 10, -4 },
{ 36208, 10, -4 },
{ 4085, 10, -3 },
{ 48751, 10, -4 },
{ 55114, 10, -4 },
{ 2249, 10, -3 },
{ 14322, 10, -4 },
{ 1751, 10, -3 },
{ 60266, 10, -4 },
{ 63024, 10, -4 },
{ 27832, 10, -4 },
{ 71935, 10, -4 },
{ 70791, 10, -4 },
{ 18528, 10, -4 },
{ 17204, 10, -4 },
{ 25872, 10, -4 },
{ 95951, 10, -4 },
{ 85422, 10, -4 },
{ 49557, 10, -4 },
{ 97389, 10, -4 },
{ 85641, 10, -4 },
{ 21501, 10, -4 },
{ 15133, 10, -4 },
{ 2116, 10, -3 },
{ 26052, 10, -4 },
{ 18072, 10, -4 },
{ 21705, 10, -4 },
{ 9496, 10, -3 },
{ 83265, 10, -4 },
{ 42538, 10, -4 },
{ 88925, 10, -4 },
{ 78552, 10, -4 },
{ 59056, 10, -4 },
{ 53658, 10, -4 },
{ 81148, 10, -4 },
{ 102186, 10, -4 },
{ 77303, 10, -4 },
{ 97557, 10, -4 },
{ 108147, 10, -4 },
{ 37317, 10, -4 },
{ 45693, 10, -4 },
{ 21856, 10, -4 },
{ 30232, 10, -4 },
{ 18313, 10, -4 }
},
y {
{ -1973, 10, -3 },
{ 17992, 10, -4 },
{ 32456, 10, -4 },
{ -32641, 10, -4 },
{ -684, 10, -3 },
{ 18202, 10, -4 },
{ 19795, 10, -4 },
{ -25668, 10, -4 },
{ -3159, 10, -3 },
{ -41529, 10, -4 },
{ -16745, 10, -4 },
{ -36908, 10, -4 },
{ -27573, 10, -4 },
{ -38008, 10, -4 },
{ 2975, 10, -4 },
{ -35822, 10, -4 },
{ -47452, 10, -4 },
{ -30585, 10, -4 },
{ -22866, 10, -4 },
{ -13501, 10, -4 },
{ 11635, 10, -4 },
{ 21965, 10, -4 },
{ -6564, 10, -4 },
{ -3504, 10, -4 },
{ 6481, 10, -4 },
{ 604, 10, -3 },
{ 14097, 10, -4 },
{ 31723, 10, -4 },
{ -40395, 10, -4 },
{ 22516, 10, -4 },
{ -24422, 10, -4 },
{ 34709, 10, -4 },
{ -42189, 10, -4 },
{ -34148, 10, -4 },
{ 27936, 10, -4 },
{ 44466, 10, -4 },
{ 30921, 10, -4 },
{ 47452, 10, -4 },
{ 40679, 10, -4 },
{ -34148, 10, -4 },
{ -35262, 10, -4 },
{ -47087, 10, -4 },
{ -39788, 10, -4 },
{ -37736, 10, -4 },
{ -4098, 10, -3 },
{ -30942, 10, -4 },
{ -21895, 10, -4 },
{ -25083, 10, -4 },
{ -33251, 10, -4 },
{ -43378, 10, -4 },
{ -31818, 10, -4 },
{ -51, 10, -4 },
{ -41907, 10, -4 },
{ -30077, 10, -4 },
{ -42456, 10, -4 },
{ -51124, 10, -4 },
{ -52447, 10, -4 },
{ -17824, 10, -4 },
{ -12312, 10, -4 },
{ 24841, 10, -4 },
{ -615, 10, -3 },
{ -4356, 10, -4 },
{ -367, 10, -4 },
{ -6394, 10, -4 },
{ -12762, 10, -4 },
{ 12287, 10, -4 },
{ 8655, 10, -4 },
{ 675, 10, -4 },
{ 5358, 10, -4 },
{ 324, 10, -3 },
{ 23484, 10, -4 },
{ 15453, 10, -4 },
{ 9653, 10, -4 },
{ 32008, 10, -4 },
{ 37872, 10, -4 },
{ -45135, 10, -4 },
{ -1959, 10, -3 },
{ 25402, 10, -4 },
{ -48003, 10, -4 },
{ -35145, 10, -4 },
{ 21886, 10, -4 },
{ 48666, 10, -4 },
{ 26722, 10, -4 },
{ 53502, 10, -4 },
{ 4253, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
15,
18,
18,
19,
22,
29,
31,
32,
32,
33,
35,
36,
37,
38
},
aid2 {
40,
13,
25,
19,
29,
31,
28,
33,
34,
35,
36,
34,
37,
38,
39,
39
}
}
}
}
}
},
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 { 769, 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 4
},
{
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 '00000371F07FB0000000000000000000000000000000000000003060
00000000000000014000001E00100000000D28C19804320083C000008802215210000200002000
000888818800880860328091319420002096008888071888C08E80000000001000000000000000
200000000000000000'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]
-5,8,11,14-tetrazabicyclo[17.4.0]tricosa-1(23),19,21-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 "2021.05.07"
},
value sval "(6S,9R,12R)-6-[(2S)-butan-2-yl]-8,9-dimethyl-12-(phenylmet
hyl)-5,8,11,14-tetrazabicyclo[17.4.0]tricosa-1(23),19,21-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 "2021.05.07"
},
value sval "(6S,9R,12R)-12-benzyl-6-[(2S)-
butan-2-yl]-8,9-dimethyl-5,8,11,14-tetrazabicyclo[17.4.0]tricosa-1(23),19,21-t
riene-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-5,8
,11,14-tetrazabicyclo[17.4.0]tricosa-1(23),19,21-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)-5,8,11,14-tetrazabicyclo[17.4.0]tricosa-1(23),19,21-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]
-5,8,11,14-tetrazabicyclo[17.4.0]tricosa-1(23),19,21-triene-7,10,13-trione"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C32H46N4O3/c1-5-23(2)29-32(39)36(4)24(3)30(37)35-
28(22-25-14-7-6-8-15-25)31(38)34-20-12-11-18-26-16-9-10-17-27(26)19-13-21-33-2
9/h6-10,14-17,23-24,28-29,33H,5,11-13,18-22H2,1-4H3,(H,34,38)(H,35,37)/t23-,24
+,28+,29-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OCWFJYXMVLSTDO-OTEJSBPHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 52, 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 "534.35699134"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H46N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "534.7"
},
{
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)NCCCCC2=CC=CC=C2CCCN1)CC3=CC
=CC=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)NCCCCC2=CC
=CC=C2CCCN1)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 { 905, 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 "534.35699134"
}
},
count {
heavy-atom 39,
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
}
}
}