PC-Compounds ::= {
{
id {
id cid 56842081
},
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,
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,
o,
n,
n,
n,
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,
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,
5,
6,
6,
7,
7,
8,
9,
9,
10,
11,
12,
12,
13,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35,
35,
36,
37,
38,
39,
39,
40,
41,
41,
41,
42,
42,
43,
44,
45,
45,
46,
47,
48,
48,
49,
49,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
55,
57,
58,
58,
61
},
aid2 {
58,
26,
31,
31,
35,
25,
73,
34,
81,
36,
82,
38,
83,
37,
42,
85,
43,
44,
47,
51,
56,
59,
60,
33,
79,
80,
18,
52,
53,
19,
97,
54,
54,
57,
55,
57,
56,
99,
100,
59,
60,
101,
59,
61,
102,
27,
28,
37,
27,
29,
62,
63,
64,
30,
65,
66,
30,
36,
38,
32,
67,
33,
68,
69,
34,
70,
35,
71,
41,
72,
39,
42,
40,
40,
43,
44,
74,
75,
76,
77,
78,
45,
46,
46,
47,
48,
49,
50,
84,
50,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
55,
56,
98,
60,
61,
103
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 25,
above 4,
top 28,
bottom 27,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 2,
top 27,
bottom 29,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 2,
top 32,
bottom 3,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 16,
top 32,
bottom 34,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 5,
top 35,
bottom 33,
below 71,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 3,
top 41,
bottom 34,
below 72,
parity counterclockwise,
type tetrahedral
},
planar {
left 19,
ltop -1,
lbottom 18,
right 54,
rtop 55,
rbottom 20,
parity opposite,
type planar
}
},
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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{ 9491, 10, -3 },
{ 7759, 10, -3 },
{ 107825, 10, -4 },
{ 60269, 10, -4 },
{ 103778, 10, -4 },
{ 138648, 10, -4 },
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{ 147516, 10, -4 },
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{ 34641, 10, -4 },
{ 0, 10, 0 },
{ 7759, 10, -3 },
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{ 115527, 10, -4 },
{ 128617, 10, -4 },
{ 129187, 10, -4 },
{ 1732, 10, -3 },
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{ 10357, 10, -3 },
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{ 12161, 10, -3 },
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{ 121329, 10, -4 },
{ 8625, 10, -3 },
{ 8625, 10, -3 },
{ 7759, 10, -3 },
{ 6893, 10, -3 },
{ 6893, 10, -3 },
{ 112496, 10, -4 },
{ 117824, 10, -4 },
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{ 129187, 10, -4 },
{ 134557, 10, -4 },
{ 1732, 10, -3 },
{ 3135, 10, -3 },
{ 1732, 10, -3 }
},
y {
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{ 37838, 10, -4 },
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{ 17838, 10, -4 },
{ 5291, 10, -3 },
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{ 13553, 10, -3 },
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{ 227, 10, -2 },
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{ 32838, 10, -4 },
{ 22838, 10, -4 },
{ 17838, 10, -4 },
{ 22838, 10, -4 },
{ 32838, 10, -4 },
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{ 53111, 10, -4 },
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{ 91304, 10, -4 },
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{ 4738, 10, -4 },
{ 20938, 10, -4 },
{ 5911, 10, -3 },
{ 27113, 10, -4 },
{ 66089, 10, -4 },
{ 404, 10, -4 },
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{ 83181, 10, -4 },
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{ 124179, 10, -4 },
{ 12372, 10, -3 },
{ 146089, 10, -4 },
{ 150865, 10, -4 },
{ 143511, 10, -4 },
{ 125864, 10, -4 },
{ 121003, 10, -4 },
{ 162607, 10, -4 },
{ 153307, 10, -4 },
{ 65104, 10, -4 },
{ 89404, 10, -4 },
{ 97504, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
23,
23,
24,
24,
25,
26,
29,
29,
30,
31,
33,
34,
35,
36,
38,
39,
45,
45,
46,
47,
48,
49,
58,
58
},
aid2 {
59,
60,
59,
61,
4,
2,
30,
36,
38,
2,
16,
5,
41,
39,
40,
40,
46,
47,
48,
49,
50,
50,
60,
61
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 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 "2021.05.07"
},
value ival 19
},
{
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 10
},
{
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 '00000371F07FFD000000000000000000000000000001000000003460
C1820000000000C14000001F00180800000C7CF19807330E82C20600A803A37774028208012420
0008A8816E08C89F373E86F51AA271602FF7330FB9C7CBECFCCEC100030000180000C200061000
300000000000000000'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 "(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyl-tetrah
ydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydr
o-7H-tetracene-5,12-dione;(5Z)-5-(dimethylaminohydrazono)imidazole-4-carboxami
de;5-fluoro-1H-pyrimidine-2,4-dione"
},
{
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 "(7S,9S)-7-[[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyl-2-oxa
nyl]oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-7H-
tetracene-5,12-dione;(5Z)-5-(dimethylaminohydrazinylidene)-4-imidazolecarboxam
ide;5-fluoro-1H-pyrimidine-2,4-dione"
},
{
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 "(7S,9S)-7-[(2R,4S,5R,6<
I>S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydrox
yacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;(5Z)-5-(
dimethylaminohydrazinylidene)imidazole-4-carboxamide;5-fluoro-1H-pyrimi
dine-2,4-dione"
},
{
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 "(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-
yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetrace
ne-5,12-dione;(5Z)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide;5-f
luoro-1H-pyrimidine-2,4-dione"
},
{
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 "(7S,9S)-7-[(2R,4S,5R,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan
-2-yl]oxy-4-methoxy-6,9,11-tris(oxidanyl)-9-(2-oxidanylethanoyl)-8,10-dihydro-
7H-tetracene-5,12-dione;(5Z)-5-(dimethylaminohydrazinylidene)imidazole-4-carbo
xamide;5-fluoranyl-1H-pyrimidine-2,4-dione"
},
{
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 "(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyl-tetrah
ydropyran-2-yl]oxy-9-glycoloyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tet
racene-5,12-quinone;(5Z)-5-(dimethylaminohydrazono)imidazole-4-carboxamide;5-f
luorouracil"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H29NO11.C6H10N6O.C4H3FN2O2/c1-10-22(31)13(28)6
-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-
3-5-14(37-2)18(11)25(21)34;1-12(2)11-10-6-4(5(7)13)8-3-9-6;5-2-1-6-4(9)7-3(2)8
/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;3,11H,1-2H3,(H2,7,13);1H,(
H2,6,7,8,9)/b;10-6-;/t10-,13-,15-,17-,22-,27-;;/m0../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UJVRSFZPSAWZNY-ZYICNXSZSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "855.28352521"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C37H42FN9O14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "855.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=
C5)OC)O)(C(=O)CO)O)N)O.CN(C)NN=C1C(=NC=N1)C(=O)N.C1=C(C(=O)NC(=O)N1)F"
},
{
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]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(
=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O.CN(C)N/N=C\1/C(=NC=N1)C(=O)N.
C1=C(C(=O)NC(=O)N1)F"
},
{
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 { 36, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "855.28352521"
}
},
count {
heavy-atom 61,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}