PC-Compounds ::= {
{
id {
id cid 70678392
},
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,
134,
135
},
element {
s,
s,
s,
s,
s,
na,
na,
na,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
h
},
charge {
{
aid 6,
value 1
},
{
aid 7,
value 1
},
{
aid 8,
value 1
},
{
aid 14,
value -1
},
{
aid 16,
value -1
},
{
aid 21,
value -1
},
{
aid 22,
value -1
},
{
aid 27,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
5,
6,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
15,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
30,
31,
31,
31,
31,
32,
32,
33,
33,
33,
34,
34,
34,
34,
35,
36,
36,
37,
37,
37,
38,
38,
39,
39,
40,
41,
41,
42,
43,
43,
44,
45,
46,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
50,
50,
51,
51,
51,
52,
53,
53,
53,
54,
54,
54,
55,
55,
56,
56,
56,
57,
57,
58,
59,
59,
60,
60,
61,
61,
62,
62,
63,
63,
63,
64,
64,
64,
65,
65,
66,
67,
67,
67,
68,
69,
70,
70,
70,
71,
71,
72,
73,
73,
74,
74
},
aid2 {
32,
64,
14,
17,
18,
66,
16,
19,
20,
68,
22,
23,
24,
73,
21,
25,
26,
74,
14,
16,
21,
57,
58,
50,
132,
55,
133,
58,
134,
71,
135,
75,
35,
42,
51,
40,
45,
56,
60,
75,
127,
32,
33,
41,
76,
35,
39,
47,
48,
36,
77,
37,
78,
79,
40,
43,
53,
54,
44,
38,
49,
38,
80,
81,
82,
83,
42,
59,
52,
44,
84,
61,
45,
62,
85,
65,
50,
58,
60,
86,
87,
88,
89,
90,
91,
92,
52,
93,
55,
94,
63,
95,
96,
97,
98,
99,
100,
101,
102,
103,
57,
104,
67,
105,
106,
71,
107,
108,
66,
109,
110,
111,
69,
112,
68,
113,
73,
114,
115,
70,
116,
117,
72,
118,
69,
74,
119,
120,
72,
121,
75,
122,
123,
124,
125,
126,
128,
129,
130,
131
},
order {
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
single,
ionic,
ionic,
ionic,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
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,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 30,
above 32,
top 33,
bottom 41,
below 76,
parity any,
type tetrahedral
},
tetrahedral {
center 32,
above 1,
top 30,
bottom 36,
below 77,
parity any,
type tetrahedral
},
tetrahedral {
center 46,
above 50,
top 58,
bottom 60,
below 86,
parity any,
type tetrahedral
},
tetrahedral {
center 50,
above 10,
top 46,
bottom 55,
below 94,
parity any,
type tetrahedral
},
tetrahedral {
center 55,
above 11,
top 50,
bottom 57,
below 104,
parity any,
type tetrahedral
},
tetrahedral {
center 57,
above 9,
top 55,
bottom 71,
below 107,
parity any,
type tetrahedral
},
tetrahedral {
center 58,
above 9,
top 12,
bottom 46,
below 108,
parity any,
type tetrahedral
},
planar {
left 36,
ltop 32,
lbottom 38,
right 49,
rtop 93,
rbottom 52,
parity opposite,
type planar
},
planar {
left 40,
ltop 28,
lbottom 34,
right 52,
rtop 97,
rbottom 49,
parity opposite,
type planar
},
planar {
left 41,
ltop 30,
lbottom 84,
right 44,
rtop 85,
rbottom 35,
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,
134,
135
},
conformers {
{
x {
{ 103312, 10, -4 },
{ 119292, 10, -4 },
{ 53903, 10, -4 },
{ 171236, 10, -4 },
{ 104383, 10, -4 },
{ 119292, 10, -4 },
{ 38903, 10, -4 },
{ 109763, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 114292, 10, -4 },
{ 77331, 10, -4 },
{ 43903, 10, -4 },
{ 127953, 10, -4 },
{ 110632, 10, -4 },
{ 53903, 10, -4 },
{ 53903, 10, -4 },
{ 10232, 10, -3 },
{ 178679, 10, -4 },
{ 177915, 10, -4 },
{ 164558, 10, -4 },
{ 114168, 10, -4 },
{ 94597, 10, -4 },
{ 13734, 10, -3 },
{ 93621, 10, -4 },
{ 68671, 10, -4 },
{ 120632, 10, -4 },
{ 121245, 10, -4 },
{ 111972, 10, -4 },
{ 129292, 10, -4 },
{ 85574, 10, -4 },
{ 129292, 10, -4 },
{ 111972, 10, -4 },
{ 129292, 10, -4 },
{ 120632, 10, -4 },
{ 124292, 10, -4 },
{ 94651, 10, -4 },
{ 120632, 10, -4 },
{ 134292, 10, -4 },
{ 78903, 10, -4 },
{ 129292, 10, -4 },
{ 83903, 10, -4 },
{ 5135, 10, -3 },
{ 111729, 10, -4 },
{ 115381, 10, -4 },
{ 103312, 10, -4 },
{ 4269, 10, -3 },
{ 146845, 10, -4 },
{ 103312, 10, -4 },
{ 78154, 10, -4 },
{ 89657, 10, -4 },
{ 3403, 10, -3 },
{ 101064, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 119292, 10, -4 },
{ 6001, 10, -3 },
{ 139292, 10, -4 },
{ 68903, 10, -4 },
{ 154288, 10, -4 },
{ 94651, 10, -4 },
{ 78903, 10, -4 },
{ 124292, 10, -4 },
{ 99002, 10, -4 },
{ 63903, 10, -4 },
{ 134292, 10, -4 },
{ 85991, 10, -4 },
{ 25369, 10, -4 },
{ 68903, 10, -4 },
{ 163793, 10, -4 },
{ 106445, 10, -4 },
{ 77331, 10, -4 },
{ 126002, 10, -4 },
{ 111972, 10, -4 },
{ 135398, 10, -4 },
{ 131413, 10, -4 },
{ 131413, 10, -4 },
{ 135398, 10, -4 },
{ 116647, 10, -4 },
{ 124617, 10, -4 },
{ 115263, 10, -4 },
{ 134662, 10, -4 },
{ 5672, 10, -3 },
{ 113635, 10, -4 },
{ 105829, 10, -4 },
{ 109823, 10, -4 },
{ 110359, 10, -4 },
{ 111746, 10, -4 },
{ 120403, 10, -4 },
{ 97942, 10, -4 },
{ 48059, 10, -4 },
{ 143925, 10, -4 },
{ 151724, 10, -4 },
{ 108681, 10, -4 },
{ 8231, 10, -3 },
{ 73553, 10, -4 },
{ 73997, 10, -4 },
{ 95316, 10, -4 },
{ 92188, 10, -4 },
{ 83997, 10, -4 },
{ 3403, 10, -3 },
{ 106816, 10, -4 },
{ 10434, 10, -3 },
{ 3403, 10, -3 },
{ 5672, 10, -3 },
{ 113092, 10, -4 },
{ 56025, 10, -4 },
{ 63996, 10, -4 },
{ 145492, 10, -4 },
{ 65803, 10, -4 },
{ 157208, 10, -4 },
{ 149409, 10, -4 },
{ 90666, 10, -4 },
{ 98637, 10, -4 },
{ 82003, 10, -4 },
{ 93249, 10, -4 },
{ 95725, 10, -4 },
{ 137392, 10, -4 },
{ 89976, 10, -4 },
{ 82006, 10, -4 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 65803, 10, -4 },
{ 68671, 10, -4 },
{ 160873, 10, -4 },
{ 168672, 10, -4 },
{ 112197, 10, -4 },
{ 109721, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 6001, 10, -3 },
{ 2, 10, 0 }
},
y {
{ 5339, 10, -4 },
{ 71618, 10, -4 },
{ -4164, 10, -3 },
{ 43319, 10, -4 },
{ -72475, 10, -4 },
{ 88939, 10, -4 },
{ -503, 10, -2 },
{ -88939, 10, -4 },
{ 20339, 10, -4 },
{ -9661, 10, -4 },
{ 339, 10, -4 },
{ 20339, 10, -4 },
{ 30339, 10, -4 },
{ 80278, 10, -4 },
{ -9661, 10, -4 },
{ -4164, 10, -3 },
{ 76618, 10, -4 },
{ 66618, 10, -4 },
{ -5164, 10, -3 },
{ -3164, 10, -3 },
{ -8226, 10, -3 },
{ 49997, 10, -4 },
{ 35876, 10, -4 },
{ 50762, 10, -4 },
{ -74537, 10, -4 },
{ -70413, 10, -4 },
{ 36175, 10, -4 },
{ -39548, 10, -4 },
{ 5339, 10, -4 },
{ 5339, 10, -4 },
{ 36175, 10, -4 },
{ 339, 10, -4 },
{ 339, 10, -4 },
{ -2561, 10, -3 },
{ 30339, 10, -4 },
{ -9661, 10, -4 },
{ -9661, 10, -4 },
{ -14661, 10, -4 },
{ 45637, 10, -4 },
{ -29661, 10, -4 },
{ 15339, 10, -4 },
{ 45637, 10, -4 },
{ -3298, 10, -3 },
{ 20339, 10, -4 },
{ -4164, 10, -3 },
{ 5339, 10, -4 },
{ 39249, 10, -4 },
{ 28075, 10, -4 },
{ -14661, 10, -4 },
{ 339, 10, -4 },
{ 33068, 10, -4 },
{ -24661, 10, -4 },
{ -18906, 10, -4 },
{ -16481, 10, -4 },
{ 5339, 10, -4 },
{ -46227, 10, -4 },
{ 15339, 10, -4 },
{ 15339, 10, -4 },
{ 54298, 10, -4 },
{ 339, 10, -4 },
{ 54298, 10, -4 },
{ -3298, 10, -3 },
{ 39747, 10, -4 },
{ 339, 10, -4 },
{ -503, 10, -2 },
{ 62958, 10, -4 },
{ -56012, 10, -4 },
{ -4164, 10, -3 },
{ 62958, 10, -4 },
{ 5339, 10, -4 },
{ 20339, 10, -4 },
{ -503, 10, -2 },
{ 3664, 10, -3 },
{ -6269, 10, -3 },
{ 339, 10, -4 },
{ 8439, 10, -4 },
{ 6539, 10, -4 },
{ -738, 10, -4 },
{ 6165, 10, -4 },
{ -15487, 10, -4 },
{ -8584, 10, -4 },
{ -1941, 10, -3 },
{ -1941, 10, -3 },
{ 18439, 10, -4 },
{ 17239, 10, -4 },
{ 8439, 10, -4 },
{ 45149, 10, -4 },
{ 41155, 10, -4 },
{ 33349, 10, -4 },
{ 3171, 10, -3 },
{ 23053, 10, -4 },
{ 24439, 10, -4 },
{ -11561, 10, -4 },
{ -2761, 10, -4 },
{ 27599, 10, -4 },
{ 29243, 10, -4 },
{ -27761, 10, -4 },
{ -14305, 10, -4 },
{ -14749, 10, -4 },
{ -23506, 10, -4 },
{ -19013, 10, -4 },
{ -10822, 10, -4 },
{ -1395, 10, -3 },
{ -861, 10, -4 },
{ -48539, 10, -4 },
{ -40963, 10, -4 },
{ 21539, 10, -4 },
{ 12239, 10, -4 },
{ 54298, 10, -4 },
{ -441, 10, -3 },
{ -441, 10, -3 },
{ 54298, 10, -4 },
{ -27611, 10, -4 },
{ 45216, 10, -4 },
{ 43572, 10, -4 },
{ -441, 10, -3 },
{ -441, 10, -3 },
{ -5567, 10, -3 },
{ -53699, 10, -4 },
{ -61275, 10, -4 },
{ 68327, 10, -4 },
{ 10089, 10, -4 },
{ 10089, 10, -4 },
{ 21416, 10, -4 },
{ 14513, 10, -4 },
{ -5567, 10, -3 },
{ 11539, 10, -4 },
{ 31171, 10, -4 },
{ 32815, 10, -4 },
{ -65003, 10, -4 },
{ -57426, 10, -4 },
{ -12761, 10, -4 },
{ 3439, 10, -4 },
{ 26539, 10, -4 },
{ 33439, 10, -4 }
},
style {
annotation {
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
30,
32,
39,
39,
42,
43,
43,
45,
46,
50,
55,
57,
58,
59,
61,
62,
65,
66,
68
},
aid2 {
41,
1,
42,
59,
61,
45,
62,
65,
60,
10,
11,
71,
12,
66,
69,
68,
72,
69,
72
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 253, 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 20
},
{
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 5
},
{
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 19
},
{
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 '00000371F07F3E307000000000000000000000000001620000003460
C1000000000058014000001E04100800000F1CF5D807B2C983C0060AA80325725470C200402102
10088899386498193022E09191866008679600EFC807F0F0D60F80040080000200000008010000
0C0000000000000000'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 "trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfona
to-1-(3-sulfonatopropyl)indol-1-ium-2-yl]vinyl]-2-[3-oxo-3-[[2,4,5-trihydroxy-
6-(hydroxymethyl)tetrahydropyran-3-yl]methylamino]propyl]sulfanyl-cyclohexylid
ene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indoline-5-sulfonate"
},
{
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 "trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfona
to-1-(3-sulfonatopropyl)-2-indol-1-iumyl]ethenyl]-2-[[3-oxo-3-[[2,4,5-trihydro
xy-6-(hydroxymethyl)-3-oxanyl]methylamino]propyl]thio]cyclohexylidene]ethylide
ne]-3,3-dimethyl-1-(3-sulfonatopropyl)-5-indolesulfonate"
},
{
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 "trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3
,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-2-[3-ox
o-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]methylamino]propyl]sulfanylc
yclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate"
},
{
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 "trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfona
to-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-2-[3-oxo-3-[[2,4,5-trihydrox
y-6-(hydroxymethyl)oxan-3-yl]methylamino]propyl]sulfanylcyclohexylidene]ethyli
dene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate"
},
{
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 "trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfona
to-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-2-[3-[[6-(hydroxymethyl)-2,4
,5-tris(oxidanyl)oxan-3-yl]methylamino]-3-oxidanylidene-propyl]sulfanyl-cycloh
exylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate"
},
{
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 "trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfona
to-1-(3-sulfonatopropyl)indol-1-ium-2-yl]vinyl]-2-[[3-keto-3-[(2,4,5-trihydrox
y-6-methylol-tetrahydropyran-3-yl)methylamino]propyl]thio]cyclohexylidene]ethy
lidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indoline-5-sulfonate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C46H63N3O18S5.3Na/c1-45(2)33-24-30(71(61,62)63)12
-14-35(33)48(19-6-22-69(55,56)57)38(45)16-10-28-8-5-9-29(43(28)68-21-18-40(51)
47-26-32-41(52)42(53)37(27-50)67-44(32)54)11-17-39-46(3,4)34-25-31(72(64,65)66
)13-15-36(34)49(39)20-7-23-70(58,59)60;;;/h10-17,24-25,28,32,37,41-44,50,52-54
H,5-9,18-23,26-27H2,1-4H3,(H4-,47,51,55,56,57,58,59,60,61,62,63,64,65,66);;;/q
;3*+1/p-3/b16-10+,29-11+,39-17+;;;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VOAMUTYADNWYPO-VEWZETGXSA-K"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1171.2168508"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C46H60N3Na3O18S5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1172.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1C=CC3CCCC(=CC=C4C(
C5=C(N4CCCS(=O)(=O)[O-])C=CC(=C5)S(=O)(=O)[O-])(C)C)C3SCCC(=O)NCC6C(C(C(OC6O)C
O)O)O)CCCS(=O)(=O)[O-])C.[Na+].[Na+].[Na+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1/C=C/C3CCC/C(=C\C=
C\4/C(C5=C(N4CCCS(=O)(=O)[O-])C=CC(=C5)S(=O)(=O)[O-])(C)C)/C3SCCC(=O)NCC6C(C(C
(OC6O)CO)O)O)CCCS(=O)(=O)[O-])C.[Na+].[Na+].[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 { 413, 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 "1171.2168508"
}
},
count {
heavy-atom 75,
atom-chiral 7,
atom-chiral-def 0,
atom-chiral-undef 7,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 4,
tautomers -1
}
}
}