PC-Compounds ::= {
{
id {
id cid 56841994
},
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,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133
},
element {
cl,
cl,
s,
s,
p,
na,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 6,
value 1
},
{
aid 20,
value -1
}
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
3,
4,
4,
5,
5,
5,
5,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
16,
17,
17,
18,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
36,
37,
37,
38,
39,
39,
40,
40,
40,
41,
41,
42,
42,
43,
43,
44,
45,
46,
47,
47,
48,
49,
49,
49,
50,
50,
51,
52,
53,
53,
54,
55,
56,
56,
57,
57,
58,
59,
59,
59,
60,
60,
60,
61,
61,
61,
62,
62,
63,
63,
63,
64,
64,
65,
65,
65,
66,
66,
67,
67,
67,
68,
68,
69,
69,
69,
70,
70,
70,
71,
72,
74
},
aid2 {
64,
66,
20,
21,
22,
67,
68,
123,
18,
19,
25,
26,
20,
34,
39,
39,
43,
33,
86,
42,
94,
44,
95,
46,
96,
45,
50,
98,
51,
52,
55,
59,
62,
73,
41,
92,
93,
60,
63,
65,
112,
28,
69,
70,
29,
130,
71,
71,
74,
72,
74,
73,
132,
133,
35,
36,
45,
35,
37,
75,
76,
77,
38,
78,
79,
38,
44,
46,
40,
80,
41,
81,
82,
42,
83,
43,
84,
49,
85,
47,
50,
48,
48,
51,
52,
87,
88,
89,
90,
91,
53,
54,
54,
55,
56,
57,
58,
97,
58,
99,
100,
101,
102,
103,
61,
104,
105,
62,
106,
107,
108,
109,
64,
110,
111,
113,
114,
66,
115,
116,
117,
118,
68,
119,
120,
121,
122,
124,
125,
126,
127,
128,
129,
72,
73,
131
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
ionic,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 18,
top 19,
bottom 25,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
center 33,
above 9,
top 36,
bottom 35,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 7,
top 35,
bottom 37,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 7,
top 40,
bottom 8,
below 80,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 24,
top 40,
bottom 42,
below 83,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 10,
top 41,
bottom 43,
below 84,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 8,
top 49,
bottom 42,
below 85,
parity counterclockwise,
type tetrahedral
},
planar {
left 29,
ltop -1,
lbottom 28,
right 71,
rtop 72,
rbottom 30,
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,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133
},
conformers {
{
x {
{ 10548, 10, -3 },
{ 140121, 10, -4 },
{ 23291, 10, -4 },
{ 49272, 10, -4 },
{ 140121, 10, -4 },
{ 597, 10, -3 },
{ 120843, 10, -4 },
{ 103523, 10, -4 },
{ 133758, 10, -4 },
{ 86202, 10, -4 },
{ 129711, 10, -4 },
{ 164581, 10, -4 },
{ 138891, 10, -4 },
{ 158889, 10, -4 },
{ 137976, 10, -4 },
{ 173449, 10, -4 },
{ 146602, 10, -4 },
{ 148782, 10, -4 },
{ 145121, 10, -4 },
{ 14631, 10, -4 },
{ 18291, 10, -4 },
{ 28291, 10, -4 },
{ 37921, 10, -4 },
{ 103523, 10, -4 },
{ 131461, 10, -4 },
{ 135121, 10, -4 },
{ 12039, 10, -4 },
{ 2155, 10, -3 },
{ 28981, 10, -4 },
{ 41582, 10, -4 },
{ 54672, 10, -4 },
{ 55242, 10, -4 },
{ 138624, 10, -4 },
{ 129503, 10, -4 },
{ 129543, 10, -4 },
{ 147543, 10, -4 },
{ 138544, 10, -4 },
{ 147262, 10, -4 },
{ 112183, 10, -4 },
{ 112183, 10, -4 },
{ 103523, 10, -4 },
{ 94862, 10, -4 },
{ 94862, 10, -4 },
{ 138428, 10, -4 },
{ 143757, 10, -4 },
{ 155863, 10, -4 },
{ 14703, 10, -3 },
{ 155748, 10, -4 },
{ 86202, 10, -4 },
{ 153756, 10, -4 },
{ 146749, 10, -4 },
{ 164789, 10, -4 },
{ 155668, 10, -4 },
{ 164748, 10, -4 },
{ 155375, 10, -4 },
{ 174166, 10, -4 },
{ 164665, 10, -4 },
{ 174124, 10, -4 },
{ 146371, 10, -4 },
{ 131461, 10, -4 },
{ 140121, 10, -4 },
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{ 140121, 10, -4 },
{ 135121, 10, -4 },
{ 31951, 10, -4 },
{ 40611, 10, -4 },
{ 4608, 10, -4 },
{ 996, 10, -3 },
{ 38492, 10, -4 },
{ 46582, 10, -4 },
{ 46582, 10, -4 },
{ 51582, 10, -4 },
{ 129515, 10, -4 },
{ 123431, 10, -4 },
{ 127475, 10, -4 },
{ 14979, 10, -3 },
{ 15362, 10, -3 },
{ 117552, 10, -4 },
{ 114303, 10, -4 },
{ 118289, 10, -4 },
{ 108892, 10, -4 },
{ 94862, 10, -4 },
{ 94862, 10, -4 },
{ 127559, 10, -4 },
{ 89302, 10, -4 },
{ 80833, 10, -4 },
{ 83102, 10, -4 },
{ 159548, 10, -4 },
{ 152585, 10, -4 },
{ 98153, 10, -4 },
{ 108892, 10, -4 },
{ 80833, 10, -4 },
{ 129639, 10, -4 },
{ 164653, 10, -4 },
{ 179535, 10, -4 },
{ 165088, 10, -4 },
{ 16457, 10, -3 },
{ 179469, 10, -4 },
{ 152569, 10, -4 },
{ 146227, 10, -4 },
{ 140172, 10, -4 },
{ 129341, 10, -4 },
{ 125355, 10, -4 },
{ 144107, 10, -4 },
{ 136136, 10, -4 },
{ 154887, 10, -4 },
{ 150902, 10, -4 },
{ 118816, 10, -4 },
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{ 128921, 10, -4 },
{ 118126, 10, -4 },
{ 110155, 10, -4 },
{ 144871, 10, -4 },
{ 144871, 10, -4 },
{ 130372, 10, -4 },
{ 130372, 10, -4 },
{ 35936, 10, -4 },
{ 27966, 10, -4 },
{ 36626, 10, -4 },
{ 44597, 10, -4 },
{ 54641, 10, -4 },
{ 459, 10, -4 },
{ 0, 10, 0 },
{ 8756, 10, -4 },
{ 16024, 10, -4 },
{ 8671, 10, -4 },
{ 3895, 10, -4 },
{ 22839, 10, -4 },
{ 55226, 10, -4 },
{ 55242, 10, -4 },
{ 60611, 10, -4 }
},
y {
{ 34641, 10, -4 },
{ 0, 10, 0 },
{ 58721, 10, -4 },
{ 63721, 10, -4 },
{ 34641, 10, -4 },
{ 58721, 10, -4 },
{ 11745, 10, -3 },
{ 11745, 10, -3 },
{ 88194, 10, -4 },
{ 9745, 10, -3 },
{ 132522, 10, -4 },
{ 112924, 10, -4 },
{ 79612, 10, -4 },
{ 7992, 10, -3 },
{ 147933, 10, -4 },
{ 127996, 10, -4 },
{ 16416, 10, -3 },
{ 39641, 10, -4 },
{ 25981, 10, -4 },
{ 53721, 10, -4 },
{ 67381, 10, -4 },
{ 5006, 10, -3 },
{ 124096, 10, -4 },
{ 8745, 10, -3 },
{ 39641, 10, -4 },
{ 25981, 10, -4 },
{ 102707, 10, -4 },
{ 99617, 10, -4 },
{ 106308, 10, -4 },
{ 93707, 10, -4 },
{ 103218, 10, -4 },
{ 124096, 10, -4 },
{ 9693, 10, -3 },
{ 11245, 10, -3 },
{ 102034, 10, -4 },
{ 102311, 10, -4 },
{ 117623, 10, -4 },
{ 112724, 10, -4 },
{ 11245, 10, -3 },
{ 10245, 10, -3 },
{ 9745, 10, -3 },
{ 10245, 10, -3 },
{ 11245, 10, -3 },
{ 127623, 10, -4 },
{ 88348, 10, -4 },
{ 117824, 10, -4 },
{ 132723, 10, -4 },
{ 127823, 10, -4 },
{ 11745, 10, -3 },
{ 88502, 10, -4 },
{ 143135, 10, -4 },
{ 132996, 10, -4 },
{ 148516, 10, -4 },
{ 143413, 10, -4 },
{ 159362, 10, -4 },
{ 148801, 10, -4 },
{ 164967, 10, -4 },
{ 159651, 10, -4 },
{ 174158, 10, -4 },
{ 49641, 10, -4 },
{ 54641, 10, -4 },
{ 49641, 10, -4 },
{ 34641, 10, -4 },
{ 39641, 10, -4 },
{ 1732, 10, -3 },
{ 866, 10, -3 },
{ 63721, 10, -4 },
{ 58721, 10, -4 },
{ 96016, 10, -4 },
{ 112488, 10, -4 },
{ 103218, 10, -4 },
{ 109096, 10, -4 },
{ 119096, 10, -4 },
{ 93707, 10, -4 },
{ 11865, 10, -3 },
{ 103071, 10, -4 },
{ 96189, 10, -4 },
{ 96533, 10, -4 },
{ 103537, 10, -4 },
{ 10935, 10, -3 },
{ 96624, 10, -4 },
{ 103527, 10, -4 },
{ 9435, 10, -3 },
{ 9625, 10, -3 },
{ 11865, 10, -3 },
{ 88098, 10, -4 },
{ 122819, 10, -4 },
{ 12055, 10, -3 },
{ 112081, 10, -4 },
{ 90712, 10, -4 },
{ 94591, 10, -4 },
{ 8435, 10, -3 },
{ 8435, 10, -3 },
{ 10055, 10, -3 },
{ 138722, 10, -4 },
{ 106725, 10, -4 },
{ 145701, 10, -4 },
{ 80016, 10, -4 },
{ 171166, 10, -4 },
{ 162792, 10, -4 },
{ 174301, 10, -4 },
{ 180356, 10, -4 },
{ 174014, 10, -4 },
{ 55467, 10, -4 },
{ 48564, 10, -4 },
{ 5939, 10, -3 },
{ 5939, 10, -3 },
{ 48564, 10, -4 },
{ 55467, 10, -4 },
{ 29892, 10, -4 },
{ 29892, 10, -4 },
{ 25981, 10, -4 },
{ 4439, 10, -3 },
{ 4439, 10, -3 },
{ 13335, 10, -4 },
{ 21306, 10, -4 },
{ 12646, 10, -4 },
{ 4675, 10, -4 },
{ 6847, 10, -3 },
{ 6847, 10, -3 },
{ 53971, 10, -4 },
{ 53971, 10, -4 },
{ 60621, 10, -4 },
{ 100623, 10, -4 },
{ 91867, 10, -4 },
{ 91408, 10, -4 },
{ 113778, 10, -4 },
{ 118553, 10, -4 },
{ 111199, 10, -4 },
{ 93552, 10, -4 },
{ 88692, 10, -4 },
{ 130296, 10, -4 },
{ 120996, 10, -4 }
},
style {
annotation {
wavy,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
33,
34,
37,
37,
38,
39,
41,
42,
43,
44,
46,
47,
53,
53,
54,
55,
56,
57
},
aid2 {
26,
9,
7,
38,
44,
46,
7,
24,
10,
49,
47,
48,
48,
54,
55,
56,
57,
58,
58
}
}
}
}
}
},
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 { 162, 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 24
},
{
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 15
},
{
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 '00000371F07FFE226600000000000000000000000001000000003C68
C1820000000000C14000001E06188820000C7FF5D847B30E82420716A843A37334F24208012420
0008A8816E08C81F373E86F51AE6716027F0118FB987CBECFCCEC100030000180000C200061000
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 "sodium;(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl
-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10
-dihydro-7H-tetracene-5,12-dione;N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxa
zaphosphinan-2-amine;(5Z)-5-(dimethylaminohydrazono)imidazole-4-carboxamide;2-
sulfanylethanesulfonate"
},
{
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 "sodium;(7S,9S)-7-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methy
l-2-oxanyl]oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihy
dro-7H-tetracene-5,12-dione;N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazapho
sphorinan-2-amine;(5Z)-5-(dimethylaminohydrazinylidene)-4-imidazolecarboxamide
;2-mercaptoethanesulfonate"
},
{
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 "sodium;(7S,9S)-7-[(2R,4S,5S
,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2
-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;N
,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;
(5Z)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide;2-sulfanyl
ethanesulfonate"
},
{
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 "sodium;(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl
oxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-
tetracene-5,12-dione;N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan
-2-amine;(5Z)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide;2-sulfan
ylethanesulfonate"
},
{
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 "sodium;(7S,9S)-7-[(2R,4S,5S,6S)-4-azanyl-6-methyl-5-oxidan
yl-oxan-2-yl]oxy-4-methoxy-6,9,11-tris(oxidanyl)-9-(2-oxidanylethanoyl)-8,10-d
ihydro-7H-tetracene-5,12-dione;N,3-bis(2-chloroethyl)-2-oxidanylidene-1,3,2lam
bda5-oxazaphosphinan-2-amine;(5Z)-5-(dimethylaminohydrazinylidene)imidazole-4-
carboxamide;2-sulfanylethanesulfonate"
},
{
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 "sodium;(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl
-tetrahydropyran-2-yl]oxy-9-glycoloyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro
-7H-tetracene-5,12-quinone;2-chloroethyl-[3-(2-chloroethyl)-2-keto-1,3,2lambda
5-oxazaphosphorinan-2-yl]amine;(5Z)-5-(dimethylaminohydrazono)imidazole-4-carb
oxamide;2-mercaptoethanesulfonate"
},
{
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.C7H15Cl2N2O2P.C6H10N6O.C2H6O3S2.Na/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(1
2)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;8-2-4-10-14(12)11(6-3-9)5-1-7-13-14
;1-12(2)11-10-6-4(5(7)13)8-3-9-6;3-7(4,5)2-1-6;/h3-5,10,13,15,17,22,29,31,33,3
5-36H,6-9,28H2,1-2H3;1-7H2,(H,10,12);3,11H,1-2H3,(H2,7,13);6H,1-2H2,(H,3,4,5);
/q;;;;+1/p-1/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 "XPVFAGULZMMNRQ-SZURENNPSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1149.2482705"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C42H59Cl2N9NaO17PS2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1151.0"
},
{
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.C1CN(P(=O)(OC1)NCCCl)CCCl.C(C
S(=O)(=O)[O-])S.[Na+]"
},
{
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.C
1CN(P(=O)(OC1)NCCCl)CCCl.C(CS(=O)(=O)[O-])S.[Na+]"
},
{
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 { 41, 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 "1149.2482705"
}
},
count {
heavy-atom 74,
atom-chiral 7,
atom-chiral-def 6,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 5,
tautomers -1
}
}
}