PC-Compounds ::= {
{
id {
id cid 71362913
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
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,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
42,
42,
42,
43,
43,
44,
44,
44,
46,
46,
47,
47,
47,
48,
49,
50,
50,
51,
52,
52,
53,
53,
54,
54,
55,
55,
55,
56,
56,
57,
58,
58,
59,
59,
60,
60,
62,
62,
63,
63,
64
},
aid2 {
25,
26,
33,
34,
41,
45,
51,
21,
24,
25,
26,
29,
75,
27,
34,
79,
33,
93,
94,
38,
41,
96,
37,
99,
100,
39,
45,
102,
42,
51,
108,
48,
49,
109,
52,
119,
120,
53,
61,
61,
126,
127,
61,
128,
129,
22,
26,
65,
23,
66,
67,
24,
68,
69,
70,
71,
27,
28,
72,
30,
73,
74,
31,
33,
76,
32,
77,
78,
35,
36,
80,
37,
81,
82,
38,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
40,
41,
95,
43,
97,
98,
44,
45,
101,
46,
48,
47,
103,
104,
49,
50,
53,
105,
106,
107,
54,
56,
110,
52,
55,
111,
112,
113,
57,
114,
58,
115,
116,
57,
117,
118,
59,
60,
62,
121,
63,
122,
64,
123,
64,
124,
125
},
order {
double,
double,
double,
double,
double,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 8,
top 22,
bottom 26,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 10,
top 28,
bottom 25,
below 72,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 9,
top 31,
bottom 33,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 14,
top 40,
bottom 41,
below 95,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 15,
top 44,
bottom 45,
below 101,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 17,
top 55,
bottom 51,
below 111,
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,
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
},
conformers {
{
x {
{ 112637, 10, -4 },
{ 122743, 10, -4 },
{ 156126, 10, -4 },
{ 95708, 10, -4 },
{ 63246, 10, -4 },
{ 46318, 10, -4 },
{ 65422, 10, -4 },
{ 125528, 10, -4 },
{ 139966, 10, -4 },
{ 9928, 10, -3 },
{ 145921, 10, -4 },
{ 76138, 10, -4 },
{ 137955, 10, -4 },
{ 62781, 10, -4 },
{ 52531, 10, -4 },
{ 46783, 10, -4 },
{ 39174, 10, -4 },
{ 84993, 10, -4 },
{ 97884, 10, -4 },
{ 101456, 10, -4 },
{ 132948, 10, -4 },
{ 141617, 10, -4 },
{ 139555, 10, -4 },
{ 129612, 10, -4 },
{ 115743, 10, -4 },
{ 131886, 10, -4 },
{ 109065, 10, -4 },
{ 112171, 10, -4 },
{ 138903, 10, -4 },
{ 121957, 10, -4 },
{ 129761, 10, -4 },
{ 125063, 10, -4 },
{ 146983, 10, -4 },
{ 92601, 10, -4 },
{ 128698, 10, -4 },
{ 121681, 10, -4 },
{ 134848, 10, -4 },
{ 82816, 10, -4 },
{ 59674, 10, -4 },
{ 49889, 10, -4 },
{ 66353, 10, -4 },
{ 59209, 10, -4 },
{ 46783, 10, -4 },
{ 68994, 10, -4 },
{ 56103, 10, -4 },
{ 3732, 10, -3 },
{ 72101, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 55637, 10, -4 },
{ 48959, 10, -4 },
{ 81886, 10, -4 },
{ 2866, 10, -3 },
{ 52066, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 45387, 10, -4 },
{ 48494, 10, -4 },
{ 35602, 10, -4 },
{ 94778, 10, -4 },
{ 41815, 10, -4 },
{ 28924, 10, -4 },
{ 3203, 10, -3 },
{ 127156, 10, -4 },
{ 144129, 10, -4 },
{ 147517, 10, -4 },
{ 145722, 10, -4 },
{ 139566, 10, -4 },
{ 130911, 10, -4 },
{ 123718, 10, -4 },
{ 107139, 10, -4 },
{ 111966, 10, -4 },
{ 106033, 10, -4 },
{ 145634, 10, -4 },
{ 133894, 10, -4 },
{ 122162, 10, -4 },
{ 128095, 10, -4 },
{ 97354, 10, -4 },
{ 13477, 10, -3 },
{ 124858, 10, -4 },
{ 118925, 10, -4 },
{ 122533, 10, -4 },
{ 12804, 10, -3 },
{ 134863, 10, -4 },
{ 125334, 10, -4 },
{ 116671, 10, -4 },
{ 118028, 10, -4 },
{ 135054, 10, -4 },
{ 140986, 10, -4 },
{ 77553, 10, -4 },
{ 85129, 10, -4 },
{ 15093, 10, -3 },
{ 140252, 10, -4 },
{ 55534, 10, -4 },
{ 78064, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 144022, 10, -4 },
{ 133814, 10, -4 },
{ 61135, 10, -4 },
{ 68848, 10, -4 },
{ 692, 10, -2 },
{ 75132, 10, -4 },
{ 71895, 10, -4 },
{ 65963, 10, -4 },
{ 58819, 10, -4 },
{ 46464, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 47033, 10, -4 },
{ 82092, 10, -4 },
{ 88024, 10, -4 },
{ 2866, 10, -3 },
{ 57535, 10, -4 },
{ 55891, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 35033, 10, -4 },
{ 37248, 10, -4 },
{ 5456, 10, -3 },
{ 33676, 10, -4 },
{ 43741, 10, -4 },
{ 22857, 10, -4 },
{ 2789, 10, -3 },
{ 103951, 10, -4 },
{ 93744, 10, -4 },
{ 107523, 10, -4 },
{ 9953, 10, -3 }
},
y {
{ -38714, 10, -4 },
{ -47846, 10, -4 },
{ -6147, 10, -3 },
{ -688, 10, -3 },
{ -22572, 10, -4 },
{ 9263, 10, -4 },
{ 3984, 10, -3 },
{ -27147, 10, -4 },
{ -49686, 10, -4 },
{ -23828, 10, -4 },
{ -75465, 10, -4 },
{ -11004, 10, -4 },
{ 10874, 10, -4 },
{ 3882, 10, -4 },
{ 28273, 10, -4 },
{ -33285, 10, -4 },
{ 43159, 10, -4 },
{ 43965, 10, -4 },
{ 55532, 10, -4 },
{ 38584, 10, -4 },
{ -33851, 10, -4 },
{ -28866, 10, -4 },
{ -19081, 10, -4 },
{ -18018, 10, -4 },
{ -29209, 10, -4 },
{ -43794, 10, -4 },
{ -21766, 10, -4 },
{ -12261, 10, -4 },
{ -5963, 10, -3 },
{ -10198, 10, -4 },
{ -63681, 10, -4 },
{ -693, 10, -4 },
{ -65521, 10, -4 },
{ -16385, 10, -4 },
{ -73624, 10, -4 },
{ -57789, 10, -4 },
{ 1369, 10, -4 },
{ -18447, 10, -4 },
{ -5623, 10, -4 },
{ -7686, 10, -4 },
{ -13066, 10, -4 },
{ 2083, 10, -3 },
{ -17191, 10, -4 },
{ 22892, 10, -4 },
{ 11325, 10, -4 },
{ -20238, 10, -4 },
{ 32397, 10, -4 },
{ -25238, 10, -4 },
{ -30238, 10, -4 },
{ -15238, 10, -4 },
{ 37778, 10, -4 },
{ 45221, 10, -4 },
{ 3446, 10, -3 },
{ -35238, 10, -4 },
{ 54726, 10, -4 },
{ -20238, 10, -4 },
{ -30238, 10, -4 },
{ 6217, 10, -3 },
{ 71675, 10, -4 },
{ 60107, 10, -4 },
{ 46027, 10, -4 },
{ 79118, 10, -4 },
{ 6755, 10, -3 },
{ 77056, 10, -4 },
{ -36063, 10, -4 },
{ -34534, 10, -4 },
{ -2696, 10, -3 },
{ -18443, 10, -4 },
{ -12881, 10, -4 },
{ -11956, 10, -4 },
{ -16092, 10, -4 },
{ -27659, 10, -4 },
{ -6064, 10, -4 },
{ -11387, 10, -4 },
{ -47174, 10, -4 },
{ -55977, 10, -4 },
{ -16395, 10, -4 },
{ -11072, 10, -4 },
{ -29721, 10, -4 },
{ -67334, 10, -4 },
{ 5503, 10, -4 },
{ 18, 10, -3 },
{ -72966, 10, -4 },
{ -79789, 10, -4 },
{ -74283, 10, -4 },
{ -5278, 10, -3 },
{ -54136, 10, -4 },
{ -62799, 10, -4 },
{ -4828, 10, -4 },
{ 495, 10, -4 },
{ -21724, 10, -4 },
{ -242, 10, -2 },
{ -79118, 10, -4 },
{ -77977, 10, -4 },
{ -1009, 10, -4 },
{ -5111, 10, -4 },
{ -1489, 10, -4 },
{ -6812, 10, -4 },
{ 12153, 10, -4 },
{ 15489, 10, -4 },
{ 26723, 10, -4 },
{ 516, 10, -3 },
{ 16696, 10, -4 },
{ 22019, 10, -4 },
{ 38594, 10, -4 },
{ 33271, 10, -4 },
{ -25238, 10, -4 },
{ 26994, 10, -4 },
{ -39179, 10, -4 },
{ -9038, 10, -4 },
{ 39328, 10, -4 },
{ 28263, 10, -4 },
{ 33586, 10, -4 },
{ -41438, 10, -4 },
{ 51806, 10, -4 },
{ 59605, 10, -4 },
{ -17138, 10, -4 },
{ -33338, 10, -4 },
{ 47774, 10, -4 },
{ 37266, 10, -4 },
{ 72953, 10, -4 },
{ 54214, 10, -4 },
{ 85011, 10, -4 },
{ 66272, 10, -4 },
{ 8167, 10, -3 },
{ 56811, 10, -4 },
{ 60147, 10, -4 },
{ 39862, 10, -4 },
{ 32691, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
16,
21,
27,
29,
39,
42,
43,
43,
46,
46,
49,
50,
52,
54,
56,
58,
58,
59,
60,
62,
63
},
aid2 {
48,
49,
26,
10,
9,
14,
15,
46,
48,
49,
50,
54,
56,
17,
57,
57,
59,
60,
62,
63,
64,
64
}
}
}
}
}
},
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 { 16, 10, 2 }
},
{
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 10
},
{
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 11
},
{
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 25
},
{
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 '00000371F07FF800000000000000000000000000000162C000003060
0000000000005801F400001E00100000000D28C19E043FC0F3C99000A803357774008280213102
2008D9A1B864980860F2C091B1942008609600C8C8071889C08E80000000000200000000000000
040000000000000000'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 "(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amin
o-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)prop
anoyl]amino]acetyl]amino]hexanoyl]-N-[(1S)-1-carbamoyl-2-methyl-propyl]pyrroli
dine-2-carboxamide"
},
{
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 "(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amin
o-1-oxo-3-phenylpropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3
-(1H-indol-3-yl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxohexyl]-N-[(2S)-1-am
ino-3-methyl-1-oxobutan-2-yl]-2-pyrrolidinecarboxamide"
},
{
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 "(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[
[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethyl
ideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]ami
no]hexanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidin
e-2-carboxamide"
},
{
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 "(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amin
o-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-i
ndol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]-N-[(2S)-1-amino-3-methyl-1-ox
obutan-2-yl]pyrrolidine-2-carboxamide"
},
{
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 "(2S)-1-[(2S)-6-azanyl-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azan
yl-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3
-(1H-indol-3-yl)propanoyl]amino]ethanoylamino]hexanoyl]-N-[(2S)-1-azanyl-3-met
hyl-1-oxidanylidene-butan-2-yl]pyrrolidine-2-carboxamide"
},
{
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 "(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amin
o-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)prop
anoyl]amino]acetyl]amino]hexanoyl]-N-[(1S)-1-carbamoyl-2-methyl-propyl]pyrroli
dine-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C44H65N13O7/c1-26(2)37(38(47)59)56-42(63)35-18-11
-21-57(35)43(64)33(16-8-9-19-45)53-36(58)25-52-40(61)34(23-28-24-51-31-15-7-6-
14-29(28)31)55-41(62)32(17-10-20-50-44(48)49)54-39(60)30(46)22-27-12-4-3-5-13-
27/h3-7,12-15,24,26,30,32-35,37,51H,8-11,16-23,25,45-46H2,1-2H3,(H2,47,59)(H,5
2,61)(H,53,58)(H,54,60)(H,55,62)(H,56,63)(H4,48,49,50)/t30-,32-,33-,34-,35-,37
-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QHONSXVTXMBDTM-JRCROSFVSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -5, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "887.51299146"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C44H65N13O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "888.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C(C(=O)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)CNC(=O)C(CC2
=CNC3=CC=CC=C32)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC4=CC=CC=C4)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=
O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC4=CC=CC
=C4)N"
},
{
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 { 341, 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 "887.51299146"
}
},
count {
heavy-atom 64,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}