PC-Compounds ::= {
{
id {
id cid 60956
},
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
},
element {
o,
o,
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,
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,
1,
2,
2,
3,
4,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
27,
28,
28,
29,
29,
29,
31,
31,
32,
32,
33,
33,
33,
34,
36,
36,
36,
37,
37,
37,
38,
38
},
aid2 {
28,
30,
20,
61,
26,
34,
37,
35,
38,
30,
13,
14,
26,
15,
18,
19,
24,
25,
33,
16,
27,
12,
13,
16,
15,
22,
39,
40,
16,
23,
41,
42,
20,
21,
23,
24,
43,
44,
25,
45,
46,
29,
30,
26,
28,
27,
31,
47,
48,
49,
50,
51,
32,
52,
53,
36,
54,
55,
34,
56,
35,
57,
58,
59,
60,
35,
62,
63,
64,
38,
65,
66,
67,
68
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 20,
above 2,
top 29,
bottom 17,
below 30,
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
},
conformers {
{
x {
{ 63349, 10, -4 },
{ 87575, 10, -4 },
{ 4566, 10, -3 },
{ 80614, 10, -4 },
{ 99281, 10, -4 },
{ 79979, 10, -4 },
{ 59982, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 55931, 10, -4 },
{ 6987, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 7193, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 78396, 10, -4 },
{ 61631, 10, -4 },
{ 71962, 10, -4 },
{ 76077, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 55617, 10, -4 },
{ 80622, 10, -4 },
{ 57085, 10, -4 },
{ 86423, 10, -4 },
{ 74077, 10, -4 },
{ 71801, 10, -4 },
{ 89722, 10, -4 },
{ 2, 10, 0 },
{ 80781, 10, -4 },
{ 89802, 10, -4 },
{ 85272, 10, -4 },
{ 89968, 10, -4 },
{ 99365, 10, -4 },
{ 52277, 10, -4 },
{ 50566, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 82236, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 51993, 10, -4 },
{ 52728, 10, -4 },
{ 892, 10, -2 },
{ 92364, 10, -4 },
{ 66396, 10, -4 },
{ 95055, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 92551, 10, -4 },
{ 9143, 10, -3 },
{ 84558, 10, -4 },
{ 79113, 10, -4 },
{ 93941, 10, -4 },
{ 85959, 10, -4 },
{ 105465, 10, -4 },
{ 1015, 10, -2 }
},
y {
{ -46106, 10, -4 },
{ -39074, 10, -4 },
{ -20038, 10, -4 },
{ 47563, 10, -4 },
{ 36786, 10, -4 },
{ -5306, 10, -3 },
{ -9727, 10, -4 },
{ 16022, 10, -4 },
{ 6022, 10, -4 },
{ 6022, 10, -4 },
{ 6022, 10, -4 },
{ 16022, 10, -4 },
{ -649, 10, -4 },
{ -8696, 10, -4 },
{ 21022, 10, -4 },
{ 1022, 10, -4 },
{ -26472, 10, -4 },
{ 21022, 10, -4 },
{ 6022, 10, -4 },
{ -35105, 10, -4 },
{ -27546, 10, -4 },
{ 21022, 10, -4 },
{ -16984, 10, -4 },
{ 16022, 10, -4 },
{ 1022, 10, -4 },
{ -19116, 10, -4 },
{ 16022, 10, -4 },
{ -37326, 10, -4 },
{ -29141, 10, -4 },
{ -44988, 10, -4 },
{ 31437, 10, -4 },
{ 2109, 10, -3 },
{ 1022, 10, -4 },
{ 36714, 10, -4 },
{ 31506, 10, -4 },
{ -19207, 10, -4 },
{ 5306, 10, -3 },
{ 47635, 10, -4 },
{ 4359, 10, -4 },
{ -3757, 10, -4 },
{ 25771, 10, -4 },
{ 25771, 10, -4 },
{ 25771, 10, -4 },
{ 25771, 10, -4 },
{ 196, 10, -4 },
{ 7098, 10, -4 },
{ -1627, 10, -3 },
{ 21848, 10, -4 },
{ 14945, 10, -4 },
{ -3728, 10, -4 },
{ -3728, 10, -4 },
{ -33789, 10, -4 },
{ -41738, 10, -4 },
{ -34684, 10, -4 },
{ -27368, 10, -4 },
{ 34474, 10, -4 },
{ 17928, 10, -4 },
{ 6391, 10, -4 },
{ -2078, 10, -4 },
{ -4348, 10, -4 },
{ -35376, 10, -4 },
{ -18493, 10, -4 },
{ -13048, 10, -4 },
{ -19921, 10, -4 },
{ 5782, 10, -3 },
{ 57789, 10, -4 },
{ 46527, 10, -4 },
{ 53456, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
10,
10,
11,
11,
12,
14,
17,
17,
20,
21,
22,
22,
27,
31,
32,
34
},
aid2 {
14,
26,
16,
27,
12,
16,
22,
23,
21,
23,
2,
26,
27,
31,
32,
34,
35,
35
}
}
}
}
}
},
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 { 107, 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 1
},
{
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 3
},
{
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 '00000371E07BB8000000000000000000000000000001600000003C58
91020000000058B1F000001E00000800000C4CE19E0632CEF3081600A80325F25C028288202122
200098217EECD80D66F6C4F09B96782AE6E619CBF907B0D0F30EA0400102000240004080020400
048000000000000000'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 "(18S)-18-ethyl-18-hydroxy-2-[(4-methylpiperazin-1-yl)methy
l]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentac
osa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione"
},
{
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 "(18S)-18-ethyl-18-hydroxy-2-[(4-methyl-1-piperazinyl)methy
l]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentac
osa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione"
},
{
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 "(18S)-18-ethyl-18-hydroxy-2-[(4-methylpiperazin-1-y
l)methyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,
10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(2
2)-heptaene-19,23-dione"
},
{
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 "(18S)-18-ethyl-18-hydroxy-2-[(4-methylpiperazin-1-yl)methy
l]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentac
osa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione"
},
{
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 "(18S)-18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-18-oxida
nyl-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]penta
cosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione"
},
{
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 "(18S)-18-ethyl-18-hydroxy-2-[(4-methylpiperazino)methyl]-6
,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-
1,3,5(10),11,13,15,17(22)-heptaene-19,23-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C28H30N4O6/c1-3-28(35)20-11-22-25-18(14-32(22)26(
33)19(20)15-38-27(28)34)17(13-31-6-4-30(2)5-7-31)16-10-23-24(12-21(16)29-25)37
-9-8-36-23/h10-12,35H,3-9,13-15H2,1-2H3/t28-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RVFGKBWWUQOIOU-NDEPHWFRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 3, 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 "518.21653469"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H30N4O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "518.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC6=C(C=C5N=C4C3=C2)OCCO6
)CN7CCN(CC7)C)O"
},
{
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@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC6=C(C=C5N=C4C3=C2)O
CCO6)CN7CCN(CC7)C)O"
},
{
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 { 105, 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 "518.21653469"
}
},
count {
heavy-atom 38,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}