PC-Compounds ::= {
{
id {
id cid 70679314
},
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
},
element {
s,
s,
s,
s,
s,
s,
na,
na,
na,
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,
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 7,
value 1
},
{
aid 8,
value 1
},
{
aid 9,
value 1
},
{
aid 10,
value -1
},
{
aid 11,
value -1
},
{
aid 16,
value -1
},
{
aid 17,
value -1
},
{
aid 25,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
5,
6,
6,
7,
8,
9,
22,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
28,
29,
29,
29,
29,
30,
30,
31,
31,
31,
31,
32,
32,
32,
33,
34,
34,
35,
35,
35,
36,
36,
37,
37,
38,
39,
40,
40,
41,
41,
42,
43,
44,
44,
44,
45,
45,
45,
46,
46,
47,
47,
47,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
53,
53,
54,
54,
55,
55,
55,
56,
56,
57,
58,
58,
58,
59,
60,
61,
61,
61,
62,
63,
63,
64,
64,
65,
65,
65,
67,
67,
67,
68,
68,
68,
70,
70,
71,
71,
71
},
aid2 {
30,
61,
10,
12,
13,
57,
11,
14,
15,
59,
17,
18,
19,
63,
16,
20,
21,
64,
70,
71,
10,
11,
16,
66,
69,
124,
69,
33,
39,
47,
38,
43,
51,
66,
67,
118,
30,
32,
41,
72,
33,
37,
44,
45,
34,
73,
38,
40,
49,
50,
35,
74,
75,
42,
36,
46,
36,
76,
77,
78,
79,
39,
52,
48,
54,
43,
53,
42,
80,
81,
56,
82,
83,
84,
85,
86,
87,
48,
88,
55,
89,
90,
91,
92,
93,
94,
95,
96,
97,
58,
98,
99,
57,
100,
59,
101,
60,
102,
63,
103,
104,
62,
105,
60,
64,
106,
107,
62,
108,
65,
109,
110,
111,
112,
113,
114,
115,
66,
116,
117,
68,
69,
119,
70,
120,
121,
122,
123,
125,
126,
127
},
order {
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
ionic,
ionic,
ionic,
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
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,
double,
single,
double,
single,
double,
single,
single,
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
}
},
stereo {
tetrahedral {
center 28,
above 30,
top 32,
bottom 41,
below 72,
parity any,
type tetrahedral
},
tetrahedral {
center 30,
above 1,
top 28,
bottom 34,
below 73,
parity any,
type tetrahedral
},
tetrahedral {
center 67,
above 27,
top 69,
bottom 68,
below 119,
parity counterclockwise,
type tetrahedral
},
planar {
left 34,
ltop 30,
lbottom 36,
right 46,
rtop 88,
rbottom 48,
parity opposite,
type planar
},
planar {
left 38,
ltop 26,
lbottom 31,
right 48,
rtop 91,
rbottom 46,
parity opposite,
type planar
},
planar {
left 41,
ltop 28,
lbottom 80,
right 42,
rtop 81,
rbottom 33,
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
},
conformers {
{
x {
{ 1036, 10, -2 },
{ 150579, 10, -4 },
{ 3732, 10, -3 },
{ 181414, 10, -4 },
{ 6562, 10, -3 },
{ 1186, 10, -2 },
{ 159239, 10, -4 },
{ 2, 10, 0 },
{ 62048, 10, -4 },
{ 150579, 10, -4 },
{ 2866, 10, -3 },
{ 160579, 10, -4 },
{ 140579, 10, -4 },
{ 3232, 10, -3 },
{ 4232, 10, -3 },
{ 58941, 10, -4 },
{ 191199, 10, -4 },
{ 183476, 10, -4 },
{ 179352, 10, -4 },
{ 73063, 10, -4 },
{ 58177, 10, -4 },
{ 886, 10, -2 },
{ 936, 10, -2 },
{ 786, 10, -2 },
{ 148487, 10, -4 },
{ 72764, 10, -4 },
{ 886, 10, -2 },
{ 1186, 10, -2 },
{ 134548, 10, -4 },
{ 1086, 10, -2 },
{ 72764, 10, -4 },
{ 1236, 10, -2 },
{ 1386, 10, -2 },
{ 1036, 10, -2 },
{ 1186, 10, -2 },
{ 1086, 10, -2 },
{ 141919, 10, -4 },
{ 786, 10, -2 },
{ 150579, 10, -4 },
{ 63301, 10, -4 },
{ 1236, 10, -2 },
{ 1336, 10, -2 },
{ 63301, 10, -4 },
{ 127844, 10, -4 },
{ 12542, 10, -3 },
{ 936, 10, -2 },
{ 155165, 10, -4 },
{ 886, 10, -2 },
{ 80864, 10, -4 },
{ 6969, 10, -3 },
{ 7587, 10, -3 },
{ 141919, 10, -4 },
{ 54641, 10, -4 },
{ 159239, 10, -4 },
{ 16495, 10, -3 },
{ 54641, 10, -4 },
{ 150579, 10, -4 },
{ 69192, 10, -4 },
{ 45981, 10, -4 },
{ 159239, 10, -4 },
{ 1086, 10, -2 },
{ 45981, 10, -4 },
{ 171629, 10, -4 },
{ 72298, 10, -4 },
{ 1036, 10, -2 },
{ 936, 10, -2 },
{ 936, 10, -2 },
{ 1036, 10, -2 },
{ 886, 10, -2 },
{ 1086, 10, -2 },
{ 1236, 10, -2 },
{ 1248, 10, -2 },
{ 1024, 10, -2 },
{ 128349, 10, -4 },
{ 128349, 10, -4 },
{ 117523, 10, -4 },
{ 124426, 10, -4 },
{ 102773, 10, -4 },
{ 109676, 10, -4 },
{ 1205, 10, -2 },
{ 1367, 10, -2 },
{ 132445, 10, -4 },
{ 123688, 10, -4 },
{ 123244, 10, -4 },
{ 122888, 10, -4 },
{ 11976, 10, -3 },
{ 127952, 10, -4 },
{ 905, 10, -2 },
{ 149902, 10, -4 },
{ 157478, 10, -4 },
{ 917, 10, -2 },
{ 84499, 10, -4 },
{ 85886, 10, -4 },
{ 77228, 10, -4 },
{ 7559, 10, -3 },
{ 67784, 10, -4 },
{ 6379, 10, -3 },
{ 79696, 10, -4 },
{ 81339, 10, -4 },
{ 136549, 10, -4 },
{ 54641, 10, -4 },
{ 164608, 10, -4 },
{ 170214, 10, -4 },
{ 162638, 10, -4 },
{ 54641, 10, -4 },
{ 65366, 10, -4 },
{ 63722, 10, -4 },
{ 164608, 10, -4 },
{ 113349, 10, -4 },
{ 113349, 10, -4 },
{ 40611, 10, -4 },
{ 166365, 10, -4 },
{ 173941, 10, -4 },
{ 76124, 10, -4 },
{ 77768, 10, -4 },
{ 109426, 10, -4 },
{ 102523, 10, -4 },
{ 824, 10, -2 },
{ 874, 10, -2 },
{ 102523, 10, -4 },
{ 109426, 10, -4 },
{ 109676, 10, -4 },
{ 102773, 10, -4 },
{ 905, 10, -2 },
{ 128969, 10, -4 },
{ 1267, 10, -2 },
{ 11823, 10, -3 }
},
y {
{ 10232, 10, -4 },
{ 59641, 10, -4 },
{ -5749, 10, -4 },
{ 9161, 10, -4 },
{ -57693, 10, -4 },
{ 53533, 10, -4 },
{ 74641, 10, -4 },
{ -5749, 10, -4 },
{ -74641, 10, -4 },
{ 69641, 10, -4 },
{ -749, 10, -4 },
{ 59641, 10, -4 },
{ 59641, 10, -4 },
{ -14409, 10, -4 },
{ 2911, 10, -4 },
{ -65136, 10, -4 },
{ 11223, 10, -4 },
{ -624, 10, -4 },
{ 18946, 10, -4 },
{ -64371, 10, -4 },
{ -51014, 10, -4 },
{ 18892, 10, -4 },
{ 62193, 10, -4 },
{ 53533, 10, -4 },
{ 19923, 10, -4 },
{ -23796, 10, -4 },
{ 36213, 10, -4 },
{ 1572, 10, -4 },
{ 2797, 10, -3 },
{ 1572, 10, -4 },
{ -7702, 10, -4 },
{ -7089, 10, -4 },
{ 18892, 10, -4 },
{ -7089, 10, -4 },
{ -15749, 10, -4 },
{ -15749, 10, -4 },
{ 34641, 10, -4 },
{ -15749, 10, -4 },
{ 29641, 10, -4 },
{ -10749, 10, -4 },
{ 10232, 10, -4 },
{ 10232, 10, -4 },
{ -20749, 10, -4 },
{ 3539, 10, -3 },
{ 23887, 10, -4 },
{ -7089, 10, -4 },
{ 1248, 10, -3 },
{ -15749, 10, -4 },
{ -1838, 10, -4 },
{ 1814, 10, -4 },
{ -33301, 10, -4 },
{ 44641, 10, -4 },
{ -5749, 10, -4 },
{ 34641, 10, -4 },
{ 14542, 10, -4 },
{ -25749, 10, -4 },
{ 49641, 10, -4 },
{ -40744, 10, -4 },
{ -10749, 10, -4 },
{ 44641, 10, -4 },
{ 18892, 10, -4 },
{ -20749, 10, -4 },
{ 7099, 10, -4 },
{ -5025, 10, -3 },
{ 27552, 10, -4 },
{ 27552, 10, -4 },
{ 44873, 10, -4 },
{ 44873, 10, -4 },
{ 53533, 10, -4 },
{ 53533, 10, -4 },
{ 62193, 10, -4 },
{ 1572, 10, -4 },
{ 1572, 10, -4 },
{ -11074, 10, -4 },
{ -3103, 10, -4 },
{ -21855, 10, -4 },
{ -17869, 10, -4 },
{ -17869, 10, -4 },
{ -21855, 10, -4 },
{ 15601, 10, -4 },
{ 4863, 10, -4 },
{ 39546, 10, -4 },
{ 3999, 10, -3 },
{ 31233, 10, -4 },
{ 29546, 10, -4 },
{ 21355, 10, -4 },
{ 18227, 10, -4 },
{ -1719, 10, -4 },
{ 9203, 10, -4 },
{ 6727, 10, -4 },
{ -21118, 10, -4 },
{ -686, 10, -3 },
{ 1798, 10, -4 },
{ 3184, 10, -4 },
{ 372, 10, -3 },
{ 7714, 10, -4 },
{ -91, 10, -4 },
{ -3818, 10, -3 },
{ -30381, 10, -4 },
{ 47741, 10, -4 },
{ 451, 10, -4 },
{ 31541, 10, -4 },
{ 17818, 10, -4 },
{ 20294, 10, -4 },
{ -31949, 10, -4 },
{ -35865, 10, -4 },
{ -43665, 10, -4 },
{ 47741, 10, -4 },
{ 14907, 10, -4 },
{ 22877, 10, -4 },
{ -23849, 10, -4 },
{ 3822, 10, -4 },
{ 1346, 10, -4 },
{ -55129, 10, -4 },
{ -47329, 10, -4 },
{ 29673, 10, -4 },
{ 33658, 10, -4 },
{ 36213, 10, -4 },
{ 44873, 10, -4 },
{ 38767, 10, -4 },
{ 42752, 10, -4 },
{ 59639, 10, -4 },
{ 55654, 10, -4 },
{ 67563, 10, -4 },
{ 59093, 10, -4 },
{ 67563, 10, -4 },
{ 65293, 10, -4 }
},
style {
annotation {
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up
},
aid1 {
28,
30,
37,
37,
39,
40,
40,
43,
52,
53,
54,
56,
57,
59,
67
},
aid2 {
41,
1,
39,
52,
54,
43,
53,
56,
57,
59,
60,
62,
60,
62,
27
}
}
}
}
}
},
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 { 242, 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 2
},
{
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 21
},
{
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 '00000371F07F3C307000000000000000000000000001620000003060
C0000000000058014000001E04100800000F28C5D804B2C983C0020AA80325F25C70C200402102
10088899B864980A2032E091B1846008649600F8C8071080C00F80040080000200000008010000
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-[2-[3-[[(1R)-1-carboxy-3-methylsu
lfanyl-propyl]amino]-3-oxo-propyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-5-sulfonato-
1-(3-sulfonatopropyl)indol-1-ium-2-yl]vinyl]cyclohexylidene]ethylidene]-3,3-di
methyl-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-[2-[[3-[[(1R)-1-carboxy-3-(methyl
thio)propyl]amino]-3-oxopropyl]thio]-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-s
ulfonatopropyl)-2-indol-1-iumyl]ethenyl]cyclohexylidene]ethylidene]-3,3-dimeth
yl-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-[2-[3-[[(1R)
-1-carboxy-3-methylsulfanylpropyl]amino]-3-oxopropyl]sulfanyl-3-[(E)-2-
[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]cycloh
exylidene]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-[2-[3-[[(1R)-1-carboxy-3-methylsu
lfanylpropyl]amino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-
(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]cyclohexylidene]ethylidene]-3,3-di
methyl-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-[[(2R)-4-methylsulfanyl
-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-propyl]sulfanyl-
cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfona
te"
},
{
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-[2-[[3-[[(1R)-1-carboxy-3-(methyl
thio)propyl]amino]-3-keto-propyl]thio]-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3
-sulfonatopropyl)indol-1-ium-2-yl]vinyl]cyclohexylidene]ethylidene]-3,3-dimeth
yl-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/C44H59N3O15S6.3Na/c1-43(2)33-27-31(67(57,58)59)13
-15-36(33)46(21-7-25-65(51,52)53)38(43)17-11-29-9-6-10-30(41(29)64-24-20-40(48
)45-35(42(49)50)19-23-63-5)12-18-39-44(3,4)34-28-32(68(60,61)62)14-16-37(34)47
(39)22-8-26-66(54,55)56;;;/h11-18,27-29,35,41H,6-10,19-26H2,1-5H3,(H5-,45,48,4
9,50,51,52,53,54,55,56,57,58,59,60,61,62);;;/q;3*+1/p-3/b17-11+,30-12+,39-18+;
;;/t29?,35-,41?;;;/m1.../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DJSOPNSESGXFNM-RTYBWHEFSA-K"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1127.1728780"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C44H56N3Na3O15S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1128.3"
},
{
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)NC(CCSC)C(=O)O)C
CCS(=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)N[C@H](CC
SC)C(=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 { 386, 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 "1127.1728780"
}
},
count {
heavy-atom 71,
atom-chiral 3,
atom-chiral-def 1,
atom-chiral-undef 2,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 4,
tautomers -1
}
}
}