PC-Compounds ::= {
{
id {
id cid 395475
},
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,
86,
87,
88
},
element {
cl,
cl,
o,
o,
o,
o,
o,
o,
n,
n,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
15,
16,
17,
17,
18,
18,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
29,
29,
30,
30,
31,
32,
33,
33,
33,
34,
34,
35,
35,
37,
37,
37,
38,
38,
40,
40,
41,
41,
42,
43,
44,
44,
44,
45,
45,
45,
48,
48,
49,
50,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54
},
aid2 {
46,
47,
16,
21,
19,
28,
36,
43,
39,
50,
51,
88,
16,
20,
56,
25,
28,
29,
39,
68,
35,
50,
76,
36,
47,
42,
46,
78,
16,
17,
18,
19,
55,
20,
24,
21,
22,
25,
23,
27,
26,
57,
30,
34,
31,
58,
36,
32,
33,
32,
59,
29,
37,
60,
31,
61,
62,
63,
35,
64,
65,
38,
41,
39,
66,
44,
45,
67,
40,
42,
43,
46,
48,
69,
49,
47,
70,
71,
72,
73,
74,
75,
49,
77,
79,
51,
52,
80,
53,
54,
81,
82,
83,
84,
85,
86,
87
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 16,
top 17,
bottom 18,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 15,
bottom 9,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 11,
top 37,
bottom 28,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 12,
top 33,
bottom 39,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 8,
top 52,
bottom 50,
below 80,
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,
86,
87,
88
},
conformers {
{
x {
{ 3, 10, 0 },
{ 25, 10, -1 },
{ 375, 10, -2 },
{ 15, 10, -1 },
{ 225, 10, -2 },
{ 75, 10, -2 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 3, 10, 0 },
{ 6, 10, -1 },
{ 6, 10, -1 },
{ 15, 10, -1 },
{ 35, 10, -1 },
{ 15, 10, -1 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 42, 10, -1 },
{ 225, 10, -2 },
{ 18, 10, -1 },
{ 3, 10, 0 },
{ 42, 10, -1 },
{ 54, 10, -1 },
{ 45, 10, -1 },
{ 55, 10, -1 },
{ 1, 10, 0 },
{ 55, 10, -1 },
{ 45, 10, -1 },
{ 5, 10, -1 },
{ 75, 10, -2 },
{ 5, 10, 0 },
{ 54, 10, -1 },
{ 375, 10, -2 },
{ 525, 10, -2 },
{ 525, 10, -2 },
{ 225, 10, -2 },
{ 15, 10, -1 },
{ 18, 10, -1 },
{ 525, 10, -2 },
{ 5, 10, -1 },
{ 45, 10, -1 },
{ 55, 10, -1 },
{ 75, 10, -2 },
{ 375, 10, -2 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 3, 10, 0 },
{ 375, 10, -2 },
{ 5, 10, -1 },
{ 75, 10, -2 },
{ 15, 10, -1 },
{ 45, 10, -1 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 5, 10, 0 },
{ 525, 10, -2 },
{ 45, 10, -1 },
{ 66406, 10, -4 },
{ 59192, 10, -4 },
{ 58985, 10, -4 },
{ 3, 10, 0 },
{ 63782, 10, -4 },
{ 68123, 10, -4 },
{ 2895, 10, -3 },
{ 52337, 10, -4 },
{ 66664, 10, -4 },
{ 45, 10, -1 },
{ 29428, 10, -4 },
{ 15, 10, -1 },
{ 65793, 10, -4 },
{ 11926, 10, -4 },
{ 30547, 10, -4 },
{ 38074, 10, -4 },
{ 24543, 10, -4 },
{ 4461, 10, -3 },
{ 45457, 10, -4 },
{ 45, 10, -1 },
{ -5457, 10, -4 },
{ 225, 10, -2 },
{ 21675, 10, -4 },
{ 5, 10, 0 },
{ 16527, 10, -4 },
{ 15798, 10, -4 },
{ 3, 10, 0 },
{ 44202, 10, -4 },
{ 40962, 10, -4 },
{ 60955, 10, -4 },
{ 59038, 10, -4 },
{ 1, 10, 0 }
},
y {
{ 0, 10, 0 },
{ -98, 10, -1 },
{ -178, 10, -1 },
{ -1615, 10, -2 },
{ -815, 10, -2 },
{ -2435, 10, -2 },
{ -3035, 10, -2 },
{ -3235, 10, -2 },
{ -138, 10, -1 },
{ -1435, 10, -2 },
{ -2035, 10, -2 },
{ -2635, 10, -2 },
{ -1, 10, 1 },
{ -435, 10, -2 },
{ -158, 10, -1 },
{ -16, 10, 0 },
{ -14, 10, 0 },
{ -1815, 10, -2 },
{ -1415, 10, -2 },
{ -1215, 10, -2 },
{ -2, 10, 1 },
{ -2035, 10, -2 },
{ -1035, 10, -2 },
{ -1615, 10, -2 },
{ -1235, 10, -2 },
{ -2215, 10, -2 },
{ -2235, 10, -2 },
{ -1635, 10, -2 },
{ -1835, 10, -2 },
{ -118, 10, -1 },
{ -1435, 10, -2 },
{ -238, 10, -1 },
{ -24, 10, 0 },
{ -8, 10, 0 },
{ -2415, 10, -2 },
{ -1015, 10, -2 },
{ -2015, 10, -2 },
{ -6, 10, 0 },
{ -2235, 10, -2 },
{ -415, 10, -2 },
{ -1015, 10, -2 },
{ -635, 10, -2 },
{ -58, 10, -1 },
{ -218, 10, -1 },
{ -22, 10, 0 },
{ -235, 10, -2 },
{ -78, 10, -1 },
{ -1035, 10, -2 },
{ -835, 10, -2 },
{ -2835, 10, -2 },
{ -3015, 10, -2 },
{ -3215, 10, -2 },
{ -3415, 10, -2 },
{ -338, 10, -1 },
{ -18, 10, 0 },
{ -1635, 10, -2 },
{ -196588, 10, -4 },
{ -175069, 10, -4 },
{ -225975, 10, -4 },
{ -198, 10, -1 },
{ -114571, 10, -4 },
{ -142004, 10, -4 },
{ -24934, 10, -3 },
{ -254201, 10, -4 },
{ -241034, 10, -4 },
{ -2615, 10, -2 },
{ -193069, 10, -4 },
{ -2215, 10, -2 },
{ -110731, 10, -4 },
{ -223547, 10, -4 },
{ -231074, 10, -4 },
{ -212453, 10, -4 },
{ -229609, 10, -4 },
{ -230457, 10, -4 },
{ -210391, 10, -4 },
{ -2815, 10, -2 },
{ -11311, 10, -3 },
{ -615, 10, -2 },
{ -84382, 10, -4 },
{ -318, 10, -1 },
{ -317009, 10, -4 },
{ -3415, 10, -2 },
{ -355702, 10, -4 },
{ -3415, 10, -2 },
{ -348955, 10, -4 },
{ -347038, 10, -4 },
{ -327045, 10, -4 },
{ -3435, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down
},
aid1 {
4,
4,
5,
5,
10,
10,
13,
13,
14,
14,
15,
15,
15,
15,
16,
17,
17,
18,
18,
19,
20,
21,
22,
23,
24,
26,
27,
29,
30,
34,
34,
35,
38,
38,
40,
41,
42,
43,
48,
51
},
aid2 {
19,
28,
36,
43,
25,
28,
36,
47,
42,
46,
16,
17,
18,
19,
3,
20,
24,
21,
22,
25,
23,
27,
26,
30,
31,
32,
32,
37,
31,
38,
41,
12,
40,
42,
46,
48,
49,
47,
49,
8
}
}
}
}
}
},
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 { 148, 10, 1 }
},
{
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 9
},
{
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 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 "2021.10.14"
},
value binary '00000371F07FB800060000000000000000000000000162C58B123060
C000000016005801FE00001E02100800000F3EE19E2632C6F2C99640A803A57254068288202F66
600899A1FF6FD94E77FFCDB7BB9F79E8E7F611D8ED47FEFDFB8FA0000240001A00004000048000
340000000000000000'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 "(2S)-N-[(10S,13S,20S,21S)-3,35-dichloro-10-isopropyl-12-ox
o-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21
.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),2
4,26,29(36),30,32-tetradecaen-13-yl]-2-hydroxy-3-methyl-butanamide"
},
{
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 "(2S)-N-[(10S,13S,20S,21S)-3,35-dichloro-12-oxo-10-propan-2
-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,
21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28)
,24,26,29(36),30,32-tetradecaen-13-yl]-2-hydroxy-3-methylbutanamide"
},
{
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 "(2S)-N-[(10S,13S,20S,21
S)-3,35-dichloro-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pen
tazadecacyclo[27.6.1.12,5.16,9.115,19.11
8,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetrad
ecaen-13-yl]-2-hydroxy-3-methylbutanamide"
},
{
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 "(2S)-N-[(10S,13S,20S,21S)-3,35-dichloro-12-oxo-10-propan-2
-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,
21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28)
,24,26,29(36),30,32-tetradecaen-13-yl]-2-hydroxy-3-methylbutanamide"
},
{
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 "(2S)-N-[(10S,13S,20S,21S)-3,35-bis(chloranyl)-12-oxidanyli
dene-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.
16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(
38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-3-methyl-2-oxidanyl-but
anamide"
},
{
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 "(2S)-N-[(10S,13S,20S,21S)-3,35-dichloro-10-isopropyl-12-ke
to-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,2
1.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),
24,26,29(36),30,32-tetradecaen-13-yl]-2-hydroxy-3-methyl-butyramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C40H34Cl2N6O6/c1-15(2)27-37-46-29-32(54-37)40-20-
9-5-8-19(18-7-6-10-22-25(18)26(33(41)43-22)31-34(42)48-38(29)53-31)28(20)47-39
(40)52-24-12-11-17(13-21(24)40)14-23(35(50)45-27)44-36(51)30(49)16(3)4/h5-13,1
5-16,23,27,30,39,43,47,49H,14H2,1-4H3,(H,44,51)(H,45,50)/t23-,27-,30-,39-,40-/
m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YKBUODYYSZSEIY-PLSHLZFXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 76, 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 "764.1916882"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C40H34Cl2N6O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "765.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)C1C2=NC3=C(O2)C45C(NC6=C(C=CC=C64)C7=C8C(=CC=C7)NC(=C
8C9=C(N=C3O9)Cl)Cl)OC2=C5C=C(CC(C(=O)N1)NC(=O)C(C(C)C)O)C=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)[C@H]1C2=NC3=C(O2)[C@]45[C@@H](NC6=C(C=CC=C64)C7=C8C(
=CC=C7)NC(=C8C9=C(N=C3O9)Cl)Cl)OC2=C5C=C(C[C@@H](C(=O)N1)NC(=O)[C@H](C(C)C)O)C
=C2"
},
{
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 { 168, 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 "764.1916882"
}
},
count {
heavy-atom 54,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}