PC-Compounds ::= {
{
id {
id cid 17794
},
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 {
cl,
f,
o,
o,
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
8,
8,
9,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
25,
25,
26,
26,
26,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
35,
36,
36,
36,
37,
38,
38,
39,
39,
39
},
aid2 {
38,
15,
14,
25,
16,
25,
19,
58,
24,
31,
37,
34,
36,
35,
37,
12,
14,
18,
22,
13,
17,
40,
15,
21,
41,
16,
24,
19,
20,
17,
42,
43,
44,
19,
45,
46,
47,
23,
26,
28,
27,
48,
49,
50,
51,
52,
27,
30,
31,
32,
33,
29,
53,
54,
35,
55,
56,
57,
34,
59,
60,
34,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
38,
71,
72,
39,
73,
74,
75,
76,
77
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 14,
bottom 18,
below 22,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 13,
bottom 17,
below 40,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 15,
bottom 21,
below 41,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 11,
bottom 16,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 13,
bottom 19,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 14,
bottom 17,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 5,
top 15,
bottom 18,
below 47,
parity any,
type tetrahedral
},
tetrahedral {
center 20,
above 15,
top 23,
bottom 26,
below 28,
parity any,
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 {
{ 20038, 10, -4 },
{ 68101, 10, -4 },
{ 99196, 10, -4 },
{ 92676, 10, -4 },
{ 73342, 10, -4 },
{ 9643, 10, -3 },
{ 114694, 10, -4 },
{ 28602, 10, -4 },
{ 38079, 10, -4 },
{ 124863, 10, -4 },
{ 82002, 10, -4 },
{ 73342, 10, -4 },
{ 64681, 10, -4 },
{ 89372, 10, -4 },
{ 64681, 10, -4 },
{ 85321, 10, -4 },
{ 75434, 10, -4 },
{ 82002, 10, -4 },
{ 73342, 10, -4 },
{ 55742, 10, -4 },
{ 55742, 10, -4 },
{ 90662, 10, -4 },
{ 46681, 10, -4 },
{ 97467, 10, -4 },
{ 101234, 10, -4 },
{ 55993, 10, -4 },
{ 46681, 10, -4 },
{ 62229, 10, -4 },
{ 46681, 10, -4 },
{ 37243, 10, -4 },
{ 106599, 10, -4 },
{ 106226, 10, -4 },
{ 111017, 10, -4 },
{ 37243, 10, -4 },
{ 3804, 10, -3 },
{ 28641, 10, -4 },
{ 123826, 10, -4 },
{ 2, 10, 0 },
{ 131922, 10, -4 },
{ 6833, 10, -3 },
{ 64729, 10, -4 },
{ 81874, 10, -4 },
{ 69269, 10, -4 },
{ 75442, 10, -4 },
{ 88108, 10, -4 },
{ 84122, 10, -4 },
{ 78711, 10, -4 },
{ 51806, 10, -4 },
{ 59788, 10, -4 },
{ 93762, 10, -4 },
{ 96031, 10, -4 },
{ 87562, 10, -4 },
{ 62075, 10, -4 },
{ 58218, 10, -4 },
{ 66947, 10, -4 },
{ 6625, 10, -3 },
{ 5751, 10, -3 },
{ 78711, 10, -4 },
{ 50727, 10, -4 },
{ 42745, 10, -4 },
{ 31886, 10, -4 },
{ 103128, 10, -4 },
{ 111055, 10, -4 },
{ 100854, 10, -4 },
{ 109322, 10, -4 },
{ 111598, 10, -4 },
{ 112301, 10, -4 },
{ 117083, 10, -4 },
{ 109733, 10, -4 },
{ 32659, 10, -4 },
{ 34742, 10, -4 },
{ 30784, 10, -4 },
{ 13898, 10, -4 },
{ 17857, 10, -4 },
{ 135561, 10, -4 },
{ 136941, 10, -4 },
{ 128282, 10, -4 }
},
y {
{ 41274, 10, -4 },
{ 4194, 10, -4 },
{ -2294, 10, -3 },
{ -37551, 10, -4 },
{ 9797, 10, -4 },
{ -6056, 10, -4 },
{ -14207, 10, -4 },
{ 16241, 10, -4 },
{ -30444, 10, -4 },
{ -28228, 10, -4 },
{ -15203, 10, -4 },
{ -20203, 10, -4 },
{ -15203, 10, -4 },
{ -21873, 10, -4 },
{ -5203, 10, -4 },
{ -30951, 10, -4 },
{ -29921, 10, -4 },
{ -5203, 10, -4 },
{ -203, 10, -4 },
{ 144, 10, -4 },
{ -20549, 10, -4 },
{ -10203, 10, -4 },
{ -4994, 10, -4 },
{ -16002, 10, -4 },
{ -3261, 10, -3 },
{ 10991, 10, -4 },
{ -15411, 10, -4 },
{ 7755, 10, -4 },
{ 1656, 10, -3 },
{ 358, 10, -4 },
{ -20078, 10, -4 },
{ -41274, 10, -4 },
{ -30539, 10, -4 },
{ 11208, 10, -4 },
{ -20444, 10, -4 },
{ 26241, 10, -4 },
{ -18282, 10, -4 },
{ 31274, 10, -4 },
{ -12411, 10, -4 },
{ -23853, 10, -4 },
{ -21402, 10, -4 },
{ -38721, 10, -4 },
{ -30581, 10, -4 },
{ -36121, 10, -4 },
{ -6279, 10, -4 },
{ 624, 10, -4 },
{ 2897, 10, -4 },
{ -25339, 10, -4 },
{ -25247, 10, -4 },
{ -15572, 10, -4 },
{ -7103, 10, -4 },
{ -4833, 10, -4 },
{ 9789, 10, -4 },
{ 16778, 10, -4 },
{ 3733, 10, -4 },
{ 12473, 10, -4 },
{ 11776, 10, -4 },
{ 12897, 10, -4 },
{ 21258, 10, -4 },
{ 2135, 10, -3 },
{ -2763, 10, -4 },
{ -25215, 10, -4 },
{ -24389, 10, -4 },
{ -4437, 10, -3 },
{ -46646, 10, -4 },
{ -38179, 10, -4 },
{ -36605, 10, -4 },
{ -29255, 10, -4 },
{ -24474, 10, -4 },
{ -17365, 10, -4 },
{ 25141, 10, -4 },
{ 32059, 10, -4 },
{ 32375, 10, -4 },
{ 25457, 10, -4 },
{ -1743, 10, -3 },
{ -8771, 10, -4 },
{ -7392, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wedge-up,
wedge-down,
wedge-up,
wavy,
wavy
},
aid1 {
11,
12,
13,
14,
15,
16,
19,
20
},
aid2 {
22,
17,
21,
24,
2,
42,
5,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 115, 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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 1
},
{
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 8
},
{
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 '00000371F0783D000400000000000000000000000001A20000003040
80000000120060800000001B02000800000F57A080420208000006008802A8D288020008002020
0000080140014819101600010422400005A0000E8103C8ECFCCF8000000000000000C000060000
30000180000C200000'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 "[2-[(4R,8S,12R)-16-(2-chloroethoxy)-12-fluoro-19-formyl-11
-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos
a-16,18-dien-8-yl]-2-oxo-ethyl] acetate"
},
{
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 "acetic acid
[2-[(4R,8S,12R)-16-(2-chloroethoxy)-12-fluoro-19-formyl-11-hydroxy-6,6,9,13-t
etramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]eicosa-16,18-dien-8-yl]
-2-oxoethyl] ester"
},
{
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 "[2-[(4R,8S,12R)-16-(2-chloroethoxy)-1
2-fluoro-19-formyl-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.
02,9.04,8.013,18]icosa-16,18-dien-8-yl]-2-oxo
ethyl] acetate"
},
{
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 "[2-[(4R,8S,12R)-16-(2-chloroethoxy)-12-fluoro-19-formyl-11
-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos
a-16,18-dien-8-yl]-2-oxoethyl] acetate"
},
{
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 "[2-[(4R,8S,12R)-16-(2-chloroethyloxy)-12-fluoranyl-19-meth
anoyl-6,6,9,13-tetramethyl-11-oxidanyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.01
3,18]icosa-16,18-dien-8-yl]-2-oxidanylidene-ethyl] ethanoate"
},
{
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 "acetic acid
[2-[(4R,8S,12R)-16-(2-chloroethoxy)-12-fluoro-19-formyl-11-hydroxy-6,6,9,13-t
etramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]eicosa-16,18-dien-8-yl]
-2-keto-ethyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)
39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27
(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20?,21?,22?,24-,26?,27?,28
+,29-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QNXUUBBKHBYRFW-DEENWUMDSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
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 "568.2239240"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H38ClFO8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "569.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)OCC(=O)C12C(CC3C1(CC(C4(C3CC(=C5C4(CCC(=C5)OCCCl)C)C
=O)F)O)C)OC(O2)(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(=O)OCC(=O)[C@@]12[C@@H](CC3C1(CC([C@]4(C3CC(=C5C4(CCC(=
C5)OCCCl)C)C=O)F)O)C)OC(O2)(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 { 108, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "568.2239240"
}
},
count {
heavy-atom 39,
atom-chiral 8,
atom-chiral-def 3,
atom-chiral-undef 5,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}