PC-Compounds ::= {
{
id {
id cid 69933863
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
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20,
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22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
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39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
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54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
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65,
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68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103
},
element {
f,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
8,
9,
9,
10,
11,
11,
12,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
20,
21,
21,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
28,
29,
29,
30,
31,
32,
33,
33,
33,
34,
35,
35,
36,
36,
36,
37,
37,
37,
38,
40,
40,
41,
42,
42,
42,
43,
43,
43,
44,
44,
45,
45,
45,
46,
46,
48,
48,
49,
49,
50,
50,
51,
51,
52,
53,
53,
54,
55,
55,
55,
56,
57,
57,
57,
58
},
aid2 {
52,
22,
67,
23,
68,
25,
69,
27,
28,
77,
31,
78,
30,
38,
83,
39,
47,
50,
56,
59,
103,
59,
24,
36,
37,
39,
81,
82,
42,
43,
44,
45,
46,
53,
48,
49,
57,
22,
23,
24,
60,
22,
25,
26,
61,
62,
27,
28,
30,
63,
29,
33,
27,
31,
32,
34,
35,
32,
34,
39,
64,
65,
66,
38,
40,
70,
71,
72,
73,
74,
75,
76,
41,
41,
79,
80,
48,
84,
85,
49,
86,
87,
47,
52,
50,
55,
88,
47,
51,
89,
90,
91,
92,
93,
94,
54,
56,
54,
58,
95,
96,
97,
98,
99,
58,
100,
101,
102,
59
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
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,
double,
double,
single,
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single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 20,
above 22,
top 24,
bottom 23,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 22,
top 26,
bottom 25,
below 61,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 21,
bottom 20,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 3,
top 20,
bottom 27,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 15,
top 20,
bottom 30,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 4,
top 21,
bottom 29,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 18,
top 55,
bottom 50,
below 88,
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,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103
},
conformers {
{
x {
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y {
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{ 0, 10, 0 },
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{ 61523, 10, -4 },
{ 4208, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
18,
18,
20,
21,
22,
23,
24,
25,
29,
29,
34,
35,
38,
40,
44,
44,
45,
46,
46,
51,
51,
52,
53,
56
},
aid2 {
46,
53,
60,
61,
2,
3,
15,
4,
34,
35,
38,
40,
41,
41,
47,
52,
55,
47,
51,
54,
56,
54,
58,
58
}
}
}
}
}
},
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 { 164, 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 18
},
{
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 8
},
{
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 '00000371F07FBD000000000000000000000000000000000000003C78
C1020000000000B14000001F00100800000D7CE1980E32CE834006008802A5D658028208002520
00088801CF4CC80F773ECEF5FB9779A8E7E011D9F9C7FEFFF7BE88000100041A1000D000061008
342000000000000000'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 "(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-
hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(2
S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3
.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid"
},
{
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 "(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-
hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(2
S)-7-fluoro-2-methyl-6-(4-methyl-1-piperazinyl)-10-oxo-4-oxa-1-azatricyclo[7.3
.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid"
},
{
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 "(4S,4aR,5S,5aR,6
S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydr
oxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxam
ide;(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-az
atricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic
acid"
},
{
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 "(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-
hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(2
S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3
.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid"
},
{
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 "(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-6-methyl-1,5,6,1
0,11,12a-hexakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetrace
ne-2-carboxamide;(2S)-7-fluoranyl-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxida
nylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carb
oxylic acid"
},
{
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 "(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-
hexahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(
2S)-7-fluoro-10-keto-2-methyl-6-(4-methylpiperazino)-4-oxa-1-azatricyclo[7.3.1
.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H24N2O9.C18H20FN3O4/c1-21(32)7-5-4-6-8(25)9(7)
15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;1-
10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21
/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);7-8,10H,3-6,9H2,1-2H3,(H,24
,25)/t12-,13-,14+,17+,21-,22+;10-/m10/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZFQROYZUFMWERD-HOUWQEOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "821.29196464"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C40H44FN5O13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "821.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O.CC1(C2C
(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O.C[C
@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C
(=O)N)N(C)C)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 275, 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 "821.29196464"
}
},
count {
heavy-atom 59,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}