PC-Compounds ::= {
{
id {
id cid 70154414
},
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
},
element {
cl,
o,
o,
o,
o,
o,
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,
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,
2,
3,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
16,
17,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
22,
23,
23,
24,
26,
27,
27,
28,
28,
28,
29,
29,
31,
32,
32,
32
},
aid2 {
54,
27,
30,
21,
49,
25,
26,
53,
30,
12,
16,
25,
15,
22,
17,
46,
47,
11,
13,
14,
12,
15,
33,
34,
19,
22,
18,
35,
36,
16,
24,
18,
19,
37,
38,
39,
26,
21,
23,
24,
28,
30,
29,
25,
27,
40,
31,
41,
42,
32,
43,
44,
31,
45,
48,
50,
51,
52
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 9,
top 18,
bottom 19,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 3,
top 28,
bottom 20,
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
},
conformers {
{
x {
{ 45094, 10, -4 },
{ 14338, 10, -4 },
{ 8314, 10, -4 },
{ 45758, 10, -4 },
{ 85223, 10, -4 },
{ 0, 10, 0 },
{ 47526, 10, -4 },
{ 50845, 10, -4 },
{ 94807, 10, -4 },
{ 68166, 10, -4 },
{ 59505, 10, -4 },
{ 57413, 10, -4 },
{ 68166, 10, -4 },
{ 77105, 10, -4 },
{ 50845, 10, -4 },
{ 43475, 10, -4 },
{ 86166, 10, -4 },
{ 86166, 10, -4 },
{ 77105, 10, -4 },
{ 2705, 10, -3 },
{ 16341, 10, -4 },
{ 59505, 10, -4 },
{ 3127, 10, -3 },
{ 33194, 10, -4 },
{ 41577, 10, -4 },
{ 76727, 10, -4 },
{ 25073, 10, -4 },
{ 17493, 10, -4 },
{ 59493, 10, -4 },
{ 9942, 10, -4 },
{ 68013, 10, -4 },
{ 26671, 10, -4 },
{ 57404, 10, -4 },
{ 63578, 10, -4 },
{ 73059, 10, -4 },
{ 81041, 10, -4 },
{ 8613, 10, -3 },
{ 88256, 10, -4 },
{ 92274, 10, -4 },
{ 30733, 10, -4 },
{ 23431, 10, -4 },
{ 30683, 10, -4 },
{ 16057, 10, -4 },
{ 11304, 10, -4 },
{ 54101, 10, -4 },
{ 100188, 10, -4 },
{ 94783, 10, -4 },
{ 67891, 10, -4 },
{ 9028, 10, -4 },
{ 29132, 10, -4 },
{ 32362, 10, -4 },
{ 2421, 10, -3 },
{ 85025, 10, -4 },
{ 55094, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 32515, 10, -4 },
{ 57011, 10, -4 },
{ 30229, 10, -4 },
{ 94068, 10, -4 },
{ 43439, 10, -4 },
{ 47788, 10, -4 },
{ 73537, 10, -4 },
{ 78779, 10, -4 },
{ 63537, 10, -4 },
{ 58537, 10, -4 },
{ 48819, 10, -4 },
{ 73537, 10, -4 },
{ 5819, 10, -3 },
{ 63537, 10, -4 },
{ 56866, 10, -4 },
{ 73745, 10, -4 },
{ 63329, 10, -4 },
{ 78884, 10, -4 },
{ 49763, 10, -4 },
{ 51047, 10, -4 },
{ 78537, 10, -4 },
{ 40307, 10, -4 },
{ 58098, 10, -4 },
{ 39313, 10, -4 },
{ 88794, 10, -4 },
{ 31479, 10, -4 },
{ 6098, 10, -3 },
{ 88454, 10, -4 },
{ 42364, 10, -4 },
{ 93529, 10, -4 },
{ 64949, 10, -4 },
{ 42619, 10, -4 },
{ 48158, 10, -4 },
{ 53493, 10, -4 },
{ 534, 10, -2 },
{ 79945, 10, -4 },
{ 57492, 10, -4 },
{ 6439, 10, -3 },
{ 63789, 10, -4 },
{ 25501, 10, -4 },
{ 28838, 10, -4 },
{ 67012, 10, -4 },
{ 60614, 10, -4 },
{ 91514, 10, -4 },
{ 75699, 10, -4 },
{ 84979, 10, -4 },
{ 99727, 10, -4 },
{ 63169, 10, -4 },
{ 59259, 10, -4 },
{ 6741, 10, -3 },
{ 7064, 10, -3 },
{ 100265, 10, -4 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
10,
10,
11,
13,
13,
16,
17,
19,
20,
20,
21,
22,
23,
26,
29
},
aid2 {
16,
25,
15,
22,
11,
13,
15,
19,
22,
24,
9,
26,
23,
24,
3,
29,
25,
31,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 915, 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 7
},
{
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 4
},
{
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 1
},
{
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 '00000371E07B38000400000000000000000000000001600000003C60
81020000000058F1F000001E00100800000C6CE19E0632CEF3481600A80325F25C028280202122
200898A17E6CD80966F6C2F09396700866F611CBF907B0C0F00E80400140001A00001080068000
340000000000000000'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 "(10S)-21-amino-10-ethyl-10,19-dihydroxy-8-oxa-4,15-diazahe
xacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-h
eptaene-5,9-dione;hydrochloride"
},
{
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 "(10S)-21-amino-10-ethyl-10,19-dihydroxy-8-oxa-4,15-diazahe
xacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-h
eptaene-5,9-dione;hydrochloride"
},
{
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 "(10S)-21-amino-10-ethyl-10,19-dihydroxy-8-oxa-4,15-
diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione;hydrochlo
ride"
},
{
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 "(10S)-21-amino-10-ethyl-10,19-dihydroxy-8-oxa-4,15-diazahe
xacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-h
eptaene-5,9-dione;hydrochloride"
},
{
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 "(10S)-21-azanyl-10-ethyl-10,19-bis(oxidanyl)-8-oxa-4,15-di
azahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17
,19-heptaene-5,9-dione;hydrochloride"
},
{
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 "(10S)-21-amino-10-ethyl-10,19-dihydroxy-8-oxa-4,15-diazahe
xacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-h
eptaene-5,9-quinone;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H21N3O5.ClH/c1-2-23(30)13-7-16-20-11(8-26(16)2
1(28)12(13)9-31-22(23)29)10-3-4-14(24)19-17(27)6-5-15(25-20)18(10)19;/h5-7,14,
27,30H,2-4,8-9,24H2,1H3;1H/t14?,23-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PDSKEQAVKSGRPL-YTFJQQKESA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "455.1247985"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H22ClN3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "455.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1(C2=C(COC1=O)C(=O)N3CC4=C5CCC(C6=C(C=CC(=C56)N=C4C3=C2
)O)N)O.Cl"
},
{
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@@]1(C2=C(COC1=O)C(=O)N3CC4=C5CCC(C6=C(C=CC(=C56)N=C4C
3=C2)O)N)O.Cl"
},
{
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 { 126, 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 "455.1247985"
}
},
count {
heavy-atom 32,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}