PC-Compounds ::= {
{
id {
id cid 56926783
},
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
},
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,
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,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34
},
aid2 {
11,
18,
24,
8,
13,
39,
11,
14,
19,
18,
20,
62,
24,
27,
70,
9,
11,
35,
10,
12,
36,
16,
37,
38,
40,
41,
42,
15,
43,
44,
18,
21,
45,
17,
46,
47,
48,
49,
50,
22,
51,
52,
53,
54,
55,
23,
24,
56,
57,
58,
59,
25,
60,
61,
26,
63,
64,
29,
65,
30,
31,
28,
66,
67,
29,
68,
69,
71,
32,
72,
33,
73,
34,
74,
34,
75,
76
},
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,
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,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 4,
top 9,
bottom 11,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 12,
bottom 10,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 5,
top 18,
bottom 21,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 6,
top 24,
bottom 23,
below 56,
parity counterclockwise,
type tetrahedral
},
planar {
left 25,
ltop 22,
lbottom 65,
right 29,
rtop 71,
rbottom 28,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 62113, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 56874, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 115263, 10, -4 },
{ 29959, 10, -4 },
{ 3732, 10, -3 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 23291, 10, -4 },
{ 49081, 10, -4 },
{ 5135, 10, -3 },
{ 42881, 10, -4 },
{ 30781, 10, -4 },
{ 34766, 10, -4 },
{ 57196, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 60841, 10, -4 },
{ 54641, 10, -4 },
{ 48441, 10, -4 },
{ 85991, 10, -4 },
{ 52124, 10, -4 },
{ 52889, 10, -4 },
{ 61624, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 85991, 10, -4 },
{ 85297, 10, -4 },
{ 93267, 10, -4 },
{ 3732, 10, -3 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 77331, 10, -4 },
{ 45981, 10, -4 },
{ 92573, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 120632, 10, -4 },
{ 120632, 10, -4 }
},
y {
{ -69, 10, -2 },
{ 181, 10, -2 },
{ -13636, 10, -4 },
{ 31, 10, -2 },
{ 81, 10, -2 },
{ 31, 10, -2 },
{ -219, 10, -2 },
{ 81, 10, -2 },
{ 181, 10, -2 },
{ 231, 10, -2 },
{ 31, 10, -2 },
{ 231, 10, -2 },
{ -69, 10, -2 },
{ 31, 10, -2 },
{ -119, 10, -2 },
{ 331, 10, -2 },
{ -219, 10, -2 },
{ 81, 10, -2 },
{ 181, 10, -2 },
{ -69, 10, -2 },
{ -4561, 10, -4 },
{ -269, 10, -2 },
{ -119, 10, -2 },
{ -119, 10, -2 },
{ -219, 10, -2 },
{ -69, 10, -2 },
{ -269, 10, -2 },
{ -219, 10, -2 },
{ -269, 10, -2 },
{ 31, 10, -2 },
{ -119, 10, -2 },
{ 81, 10, -2 },
{ -69, 10, -2 },
{ 31, 10, -2 },
{ 1235, 10, -3 },
{ 243, 10, -2 },
{ 24177, 10, -4 },
{ 17274, 10, -4 },
{ 62, 10, -2 },
{ 17731, 10, -4 },
{ 262, 10, -2 },
{ 28469, 10, -4 },
{ -12726, 10, -4 },
{ -5823, 10, -4 },
{ 2023, 10, -4 },
{ -6074, 10, -4 },
{ -12977, 10, -4 },
{ 331, 10, -2 },
{ 393, 10, -2 },
{ 331, 10, -2 },
{ -20823, 10, -4 },
{ -27726, 10, -4 },
{ 181, 10, -2 },
{ 243, 10, -2 },
{ 181, 10, -2 },
{ -38, 10, -2 },
{ -576, 10, -4 },
{ -9311, 10, -4 },
{ -8546, 10, -4 },
{ -3165, 10, -3 },
{ -3165, 10, -3 },
{ 62, 10, -2 },
{ -1665, 10, -3 },
{ -1665, 10, -3 },
{ -157, 10, -2 },
{ -3165, 10, -3 },
{ -3165, 10, -3 },
{ -1715, 10, -3 },
{ -1715, 10, -3 },
{ -25, 10, -1 },
{ -331, 10, -2 },
{ 62, 10, -2 },
{ -181, 10, -2 },
{ 143, 10, -2 },
{ -1, 10, 0 },
{ 62, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
14,
20,
26,
26,
30,
31,
32,
33
},
aid2 {
35,
12,
21,
23,
30,
31,
32,
33,
34,
34
}
}
}
}
}
},
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 { 675, 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 '00000371F07BB0000000000000000000000000000000000000003000
00000000000000010000001E00100000000D28C19804320083C000008802215210000200002000
000888818800880860328091319420002096008888071888808E00000000000000000000000000
000000000000000000'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 "(3R,6R,9S,15E)-3-benzyl-6,7-dimethyl-9-[(1S)-1-methylpropy
l]-1,4,7,10-tetrazacyclooctadec-15-ene-2,5,8-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 "(3R,6R,9S,15E)-9-[(2S)-butan-2-yl]-6,7-dimethyl-3-(phenylm
ethyl)-1,4,7,10-tetrazacyclooctadec-15-ene-2,5,8-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 "(3R,6R,9S,15E)-3-benzyl-9-[(2<
I>S)-butan-2-yl]-6,7-dimethyl-1,4,7,10-tetrazacyclooctadec-15-ene-2,5,8-tr
ione"
},
{
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 "(3R,6R,9S,15E)-3-benzyl-9-[(2S)-butan-2-yl]-6,7-dimethyl-1
,4,7,10-tetrazacyclooctadec-15-ene-2,5,8-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 "(3R,6R,9S,15E)-9-[(2S)-butan-2-yl]-6,7-dimethyl-3-(phenylm
ethyl)-1,4,7,10-tetrazacyclooctadec-15-ene-2,5,8-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 "(3R,6R,9S,15E)-3-benzyl-6,7-dimethyl-9-[(1S)-1-methylpropy
l]-1,4,7,10-tetrazacyclooctadec-15-ene-2,5,8-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/C27H42N4O3/c1-5-20(2)24-27(34)31(4)21(3)25(32)30-
23(19-22-15-11-10-12-16-22)26(33)29-18-14-9-7-6-8-13-17-28-24/h7,9-12,15-16,20
-21,23-24,28H,5-6,8,13-14,17-19H2,1-4H3,(H,29,33)(H,30,32)/b9-7+/t20-,21+,23+,
24-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IBAKCVVTOJIOEN-ZIXQQCMUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "470.32569121"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H42N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "470.6"
},
{
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)NCCC=CCCCCN1)CC2=CC=CC=C2)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)NCC/C=C/CC
CCN1)CC2=CC=CC=C2)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 "470.32569121"
}
},
count {
heavy-atom 34,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}