Search is not available for this dataset
smiles stringlengths 12 61 | mz listlengths 16 322 | intensity listlengths 16 322 |
|---|---|---|
CC(C)c1conc1CNC1CCC(C(C)C)C1 | [
27,
28,
29,
30,
33,
34,
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,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
77,
78,
79,
80,
81,
82,
83,
84,
... | [
0.08,
0.1,
0.17,
0.23,
0.05,
0.04,
0.09,
0.04,
0.1,
0.48,
0.22,
0.99,
0.65,
1,
0.89,
0.29,
0.13,
0.1,
0.01,
0.04,
0.1,
0.17,
0.14,
0.42,
0.34,
0.75,
0.75,
0.71,
0.45,
0.15,
0.1,
0.03,
0.1,
0.08,
0.26,
0.17,
0.39,
0.31,
0.48,
0.37,
0.3,
... |
CCc1cccc2c(C(=O)c3cc(C)ccc3C)c[nH]c12 | [
26,
27,
28,
34,
37,
38,
39,
40,
41,
42,
43,
44,
49,
50,
51,
52,
53,
54,
55,
57,
62,
63,
64,
65,
66,
67,
69,
71,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
100,
101... | [
0,
0.06,
0.03,
0,
0.02,
0.02,
0.15,
0.07,
0.15,
0.04,
0.12,
0.03,
0,
0.1,
0.18,
0.11,
0.16,
0.01,
0.06,
0.06,
0.1,
0.19,
0.1,
0.2,
0.05,
0.06,
0.07,
0.08,
0.06,
0.1,
0.18,
0.34,
0.2,
0.17,
0.07,
0.04,
0.03,
0.04,
0.03,
0.03,
0.05,
0.1... |
COc1ccccc1C=CCNCCC(C)F | [
15,
27,
28,
29,
30,
33,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
86,
88,
89,
90,
91,
... | [
0,
0.13,
0.2,
0.36,
0.27,
0.09,
0.06,
0.21,
0.57,
0.26,
0.8,
0.56,
0.78,
1,
0.62,
0.23,
0.29,
0.42,
0.17,
0.19,
0.19,
0.39,
0.73,
0.32,
0.24,
0.38,
0.25,
0.51,
0.3,
0.62,
0.08,
0,
0.01,
0.28,
0.32,
0.13,
0.14,
0.1,
0.33,
0.24,
0.81,
0... |
CCCC1CC(NC2CC(C(=O)O)OC(C)(C)C2)C1 | [
18,
27,
28,
29,
30,
31,
33,
39,
40,
41,
42,
43,
44,
45,
46,
47,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
... | [
0.04,
0.02,
0.03,
0.06,
0.14,
0.03,
0.02,
0.25,
0.11,
0.73,
0.41,
0.77,
0.42,
0.15,
0.14,
0.01,
0.11,
0.18,
0.1,
0.37,
0.27,
0.67,
0.6,
0.44,
0.92,
0.14,
0.1,
0,
0.07,
0.04,
0.28,
0.12,
0.44,
0.31,
0.32,
0.33,
0.31,
0.57,
0.11,
0.09,
0.... |
CCN(CC)CCOC(=O)COc1ccccc1C#N | [
26,
27,
28,
29,
30,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
84,
85,
86,
87,
88,
89,
90,
91,
95,
... | [
0.01,
0.06,
0.04,
0.1,
0.12,
0.02,
0.05,
0.05,
0.14,
0.19,
0.07,
0.14,
0.01,
0.04,
0.05,
0.05,
0.05,
0.05,
0.07,
0.2,
0.12,
0.3,
0.03,
0,
0.02,
0.04,
0.02,
0.03,
0,
0.01,
0.01,
0.06,
0.12,
0.15,
0.12,
0.04,
0.02,
0.02,
0.03,
0.08,
0.02,... |
Cc1onc(CO)c1C(=O)N1CCC(C)C(C)C1 | [
18,
30,
31,
33,
34,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
77,
78,
79,
80,
81,
82,
83,
84,
86,
91,
92,
93,
94,
95,
96,
97,
... | [
0.01,
0,
0.08,
0.06,
0.02,
0.07,
0.07,
0.13,
0.5,
0.3,
0.99,
0.69,
1,
0.54,
0.23,
0.12,
0.25,
0.28,
0.48,
0.38,
0.79,
0.34,
0.44,
0.25,
0.14,
0.21,
0.02,
0.03,
0.15,
0.13,
0.42,
0.47,
0.52,
0.44,
0.25,
0.16,
0.08,
0.15,
0.07,
0.25,
0.24... |
CCOC(=O)C(CC)OC1CC2(CC(F)C2)C1 | [
26,
27,
28,
29,
30,
31,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
62,
63,
65,
66,
67,
68,
69,
70,
71,
72,
73,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
89,
90,
91,
92,
93,
94,
95,
96,
... | [
0.04,
0.32,
0.18,
0.57,
0.07,
0.14,
0.01,
0.36,
0.12,
0.5,
0.22,
0.29,
0.14,
0.04,
0.04,
0.17,
0.06,
0.28,
0.06,
0.35,
0.19,
0.33,
0.1,
0.18,
0.01,
0.08,
0.35,
0.14,
0.36,
0.14,
0.17,
0.13,
0.14,
0.08,
0.12,
0.29,
0.15,
0.48,
0.35,
0.53,
... |
CCn1cc(Cl)c(C(=O)NC2(C)CC2(C)C)n1 | [
15,
33,
34,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
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,
88,
... | [
0.01,
0.04,
0.01,
0.03,
0.05,
0.08,
0.31,
0.24,
0.4,
0.63,
0.31,
0.33,
0.1,
0,
0.01,
0.1,
0.13,
0.17,
0.2,
0.19,
0.27,
0.3,
0.15,
0.2,
0.06,
0.07,
0.11,
0.12,
0.12,
0.02,
0.1,
0.1,
0.26,
0.26,
0.24,
0.22,
0.05,
0.31,
0.17,
0.14,
0.09,
... |
O=C(NC(CO)C(=O)O)c1cccc2c1C(=O)CC2 | [
17,
18,
27,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
55,
56,
60,
61,
62,
63,
64,
65,
66,
68,
70,
71,
74,
75,
76,
77,
78,
83,
87,
88,
89,
91,
92,
93,
103,
104,
105,
106,
114,
115,
116,
117,
118,
119,
120,
121,
127,... | [
0.02,
0.01,
0.03,
0.21,
0.08,
0.08,
0.18,
0.27,
0.07,
0.06,
0.26,
0.14,
0.1,
0.18,
0.13,
0.07,
0.01,
0.02,
0.04,
0.17,
0.01,
0.42,
0.08,
0.05,
0.03,
0.09,
0.2,
0.32,
0.49,
0.24,
0.07,
0.02,
0.03,
0.03,
0.1,
0.28,
0.09,
0.17,
0.34,
0.74,
... |
CCCNCC(CC)CC1CC2CCC(C1)O2 | [
17,
18,
26,
27,
28,
29,
30,
31,
32,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
65,
66,
67,
68,
69,
70,
71,
72,
73,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
91,
93,
94,
95,
96,
97,
... | [
0.02,
0.08,
0,
0.24,
0.22,
0.34,
0.54,
0.05,
0,
0.02,
0.41,
0.19,
0.99,
0.5,
1,
0.61,
0.11,
0.06,
0.25,
0.18,
0.42,
0.41,
0.87,
0.73,
0.68,
0.31,
0.15,
0.11,
0.22,
0.23,
0.75,
0.59,
0.41,
0.73,
0.3,
0.28,
0.25,
0.36,
0.06,
0.46,
0.38,
... |
CN(CC(O)c1ccc(Cl)cc1)C1(C)CCOC1 | [
15,
30,
31,
33,
34,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
82,
83,
84,
85,
86,
87,
88,
89,
... | [
0.04,
0.13,
0.1,
0.02,
0,
0.03,
0.01,
0.06,
0.39,
0.19,
0.56,
0.84,
0.74,
0.84,
0.51,
0.13,
0.22,
0.4,
0.08,
0.23,
0.13,
0.4,
0.47,
0.37,
0.25,
0.21,
0.13,
0.05,
0.07,
0.22,
0.23,
0.04,
0.01,
0.16,
0.24,
0.43,
0.27,
0.32,
0.19,
0.26,
0.... |
CNCc1nc(NC(=O)C23CC(C)C2C3)n[nH]1 | [
18,
27,
28,
29,
30,
31,
32,
33,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
91,
92,
93,
94,
... | [
0.01,
0.08,
0.12,
0.09,
0.12,
0.04,
0.02,
0.03,
0.04,
0.14,
0.62,
0.36,
0.73,
0.96,
0.79,
1,
0.22,
0.07,
0.13,
0.19,
0.28,
0.48,
0.38,
0.6,
0.73,
0.61,
0.71,
0.12,
0.02,
0.07,
0.28,
0.33,
0.39,
0.55,
0.48,
0.45,
0.21,
0.24,
0.18,
0.18,
... |
Cc1cccc(NC2CCOCC2CO)c1 | [
27,
30,
31,
33,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
84,
85,
86,
87,
88,
89,
90,
91,
92,
... | [
0.05,
0.05,
0.01,
0.01,
0.21,
0.03,
0.21,
0.23,
0.21,
0.2,
0.19,
0.02,
0.1,
0.24,
0.09,
0.18,
0.09,
0.18,
0.18,
0.21,
0.26,
0.13,
0.06,
0.07,
0.16,
0.05,
0.33,
0.08,
0.17,
0.06,
0.13,
0.22,
0.19,
0.14,
0.11,
0.2,
0.1,
0.04,
0.48,
0.3,
0... |
NC(C1CCC2(CC2)C1)C1C2CCCCCC21 | [
27,
28,
29,
30,
31,
33,
39,
40,
41,
42,
43,
44,
45,
46,
47,
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,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
... | [
0.05,
0.04,
0.12,
0.05,
0.02,
0.06,
0.39,
0.24,
0.94,
0.46,
0.5,
0.59,
0.29,
0.08,
0.05,
0.01,
0.07,
0.25,
0.2,
0.57,
0.41,
0.94,
0.6,
0.62,
0.33,
0.17,
0.13,
0.03,
0.02,
0.14,
0.02,
0.41,
0.28,
1,
0.35,
0.6,
0.31,
0.28,
0.16,
0.09,
0.0... |
CC(CNC(CN)C(=O)O)Cc1cnn(C)c1 | [
15,
16,
17,
18,
27,
28,
29,
30,
31,
33,
34,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
... | [
0.06,
0.01,
0.02,
0.05,
0.12,
0.1,
0.15,
0.17,
0.07,
0.02,
0.01,
0.01,
0.01,
0.03,
0.16,
0.09,
0.44,
0.55,
0.58,
1,
0.25,
0.07,
0.02,
0.07,
0.15,
0.19,
0.27,
0.39,
0.32,
0.09,
0.08,
0,
0.04,
0.06,
0.2,
0.2,
0.28,
0.34,
0.12,
0.13,
0.16,... |
Cc1ocnc1C(=O)NC1CCCCCC1O | [
26,
27,
28,
29,
30,
31,
33,
34,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
93,
94,
95,
... | [
0,
0.11,
0.13,
0.08,
0.03,
0.18,
0.07,
0.02,
0.04,
0.1,
0.75,
0.33,
0.92,
0.57,
1,
0.36,
0.38,
0.09,
0.06,
0.06,
0.17,
0.23,
0.34,
0.52,
0.64,
0.61,
0.54,
0.1,
0.15,
0.11,
0.01,
0.03,
0.03,
0.3,
0.29,
0.62,
0.6,
0.54,
0.37,
0.2,
0.03,
... |
Cn1nnc2cccc(NC(=O)C3CNCC3(C)C)c21 | [
12,
16,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
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,
... | [
0,
0.01,
0.07,
0.02,
0,
0.1,
0.11,
0.22,
0.6,
0.29,
0.87,
0.79,
0.55,
0.43,
0.15,
0.11,
0.26,
0.32,
0.4,
0.47,
0.36,
0.72,
0.69,
0.38,
0.18,
0.15,
0.14,
0.15,
0.23,
0.38,
0.31,
0.4,
0.31,
0.42,
0.39,
0.24,
0.11,
0.06,
0.22,
0.15,
0.21,
... |
CCc1cccc(NC(=O)CNC2CCCOCC2)c1 | [
27,
28,
29,
33,
34,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
... | [
0,
0.02,
0.05,
0.06,
0.04,
0.02,
0.03,
0.06,
0.53,
0.29,
0.96,
0.53,
0.86,
0.54,
0.33,
0.11,
0.11,
0.27,
0.22,
0.33,
0.35,
0.67,
0.57,
0.46,
0.1,
0.1,
0.1,
0.1,
0.06,
0.37,
0.13,
0.36,
0.36,
0.18,
0.15,
0.27,
0.14,
0.15,
0.18,
0.42,
0.2... |
C1COC(C2(C3NC(CC4CCOC4)CO3)CC2)C1 | [
27,
28,
29,
30,
31,
39,
40,
41,
42,
43,
44,
45,
46,
47,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
91,
92,
... | [
0.05,
0.03,
0.05,
0.01,
0.02,
0.16,
0.05,
0.35,
0.19,
0.42,
0.17,
0.19,
0.01,
0.01,
0.03,
0.08,
0.06,
0.19,
0.1,
0.22,
0.16,
0.11,
0.13,
0.04,
0,
0.01,
0,
0.07,
0.01,
0.12,
0.06,
0.18,
0.14,
0.11,
0.19,
1,
0.28,
0.01,
0.04,
0.01,
0.19,
... |
O=CC1(CN2CCCC(CO)C2CO)CCCC1 | [
26,
27,
29,
30,
31,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
73,
74,
75,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
89,
90,
91,
... | [
0,
0.09,
0.16,
0.08,
0.41,
0.01,
0.08,
0.36,
0.19,
0.8,
0.48,
0.47,
0.35,
0.37,
0.03,
0.17,
0.32,
0.26,
0.45,
0.38,
0.64,
0.41,
0.55,
0.19,
0.06,
0.15,
0.06,
0,
0.14,
0.04,
0.26,
0.15,
0.55,
0.33,
0.48,
0.5,
0.28,
0.15,
0.14,
0.02,
0.27... |
Cc1cc(F)c(C(=O)N2CCCC(F)C2)c(F)c1 | [
33,
34,
37,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
86,
87,
88,
89,
90,
91,
92,
93,
94,
... | [
0.09,
0.01,
0.05,
0.09,
0.29,
0.2,
0.43,
0.54,
0.32,
0.23,
0.17,
0.16,
0.23,
0.21,
0.3,
0.25,
0.42,
0.37,
0.24,
0,
0.02,
0.04,
0.02,
0.15,
0.36,
0.16,
0.09,
0.09,
0.17,
0.19,
0.15,
0.37,
0.11,
0.05,
0.2,
0.15,
0.13,
0.09,
0.14,
0.24,
0.... |
COC(CNC1(C2CCCO2)CC1)c1ccccc1 | [
29,
33,
38,
39,
40,
41,
42,
43,
44,
45,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
87,
89,
90,
91,
92,
93,
94,
95,
96,
97,
... | [
0.03,
0.03,
0.04,
0.34,
0.12,
0.42,
0.23,
0.3,
0.13,
0.14,
0,
0.24,
0.47,
0.24,
0.27,
0.18,
0.34,
0.18,
0.18,
0.09,
0.1,
0.12,
0.29,
0.1,
0.36,
0.13,
0.17,
0.14,
0.19,
0.22,
0.58,
0.02,
0,
0.07,
0.92,
0.48,
0.35,
0.12,
0.11,
0.2,
0.18,
... |
N#Cc1ccc(N2CCC(Oc3ccccc3)CC2)c(CO)c1 | [
16,
17,
18,
27,
28,
29,
30,
31,
32,
33,
34,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
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,
... | [
0.01,
0.02,
0.08,
0.04,
0.02,
0.04,
0.1,
0.04,
0.03,
0.02,
0,
0.07,
0.17,
0.55,
0.23,
0.46,
0.29,
0.35,
0.24,
0.35,
0.06,
0.01,
0.05,
0.39,
0.69,
0.28,
0.32,
0.17,
0.44,
0.19,
0.26,
0.2,
0.07,
0.05,
0.05,
0.2,
0.4,
0.27,
0.57,
0.3,
0.25... |
c1cnc(CCNCC2C3CCCCC32)cn1 | [
26,
27,
28,
29,
30,
33,
37,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
91,
92,
93,
94,
95,
96,
97,
98,
104,
105... | [
0.06,
0.2,
0.13,
0.21,
0.13,
0.01,
0.04,
0.11,
0.51,
0.3,
0.79,
0.32,
0.29,
0.25,
0.08,
0.11,
0.28,
0.3,
0.45,
0.34,
0.53,
0.34,
0.07,
0.01,
0.06,
0.07,
0.36,
0.28,
0.68,
0.31,
0.21,
0.17,
0.01,
0,
0.31,
0.23,
0.89,
0.59,
0.36,
0.32,
0.... |
CCOC(=O)C1CC(C(C)C)CNC1c1ccco1 | [
26,
27,
28,
29,
30,
31,
33,
37,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
89,
... | [
0.02,
0.13,
0.02,
0.24,
0.01,
0.04,
0.03,
0.01,
0.08,
0.34,
0.16,
0.47,
0.21,
0.41,
0.07,
0.18,
0.14,
0.27,
0.18,
0.34,
0.27,
0.46,
0.19,
0.21,
0.1,
0.04,
0.09,
0.03,
0.09,
0.2,
0.11,
0.34,
0.29,
0.42,
0.31,
0.29,
0.2,
0.1,
0.1,
0.09,
0... |
CCc1ccnc(OC2CCCC(CN)C2)c1 | [
26,
27,
28,
29,
30,
37,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
89,
90,
91,
92,
93,
94,
... | [
0.08,
0.4,
0.29,
0.35,
0.46,
0.02,
0.1,
0.49,
0.18,
0.53,
0.26,
0.29,
0.21,
0.05,
0.24,
0.31,
0.22,
0.47,
0.26,
0.36,
0.18,
0.19,
0.11,
0.18,
0.27,
0.19,
0.44,
0.34,
0.55,
0.43,
0.3,
0.24,
0.29,
0.09,
0.07,
0.03,
0.18,
0.61,
0.35,
0.47,
... |
OCc1[nH]cnc1CNCC12CCCCC1CC2 | [
27,
29,
30,
31,
33,
37,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
89,
90,
91,
92,
93,
94,
... | [
0.01,
0.11,
0.04,
0.21,
0.02,
0.03,
0.09,
0.62,
0.28,
1,
0.45,
0.59,
0.31,
0.4,
0.23,
0.42,
0.34,
0.65,
0.49,
0.73,
0.19,
0.34,
0.08,
0.05,
0.03,
0.06,
0.19,
0.14,
0.51,
0.31,
0.82,
0.42,
0.58,
0.19,
0.15,
0.03,
0.01,
0.05,
0.03,
0.53,
... |
C=C(C)CNC1CCCC2(OCCO2)C1(C)C | [
26,
27,
28,
29,
30,
31,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
63,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
... | [
0.08,
0.31,
0.21,
0.34,
0.15,
0.1,
0.02,
0.08,
0.43,
0.21,
0.65,
0.29,
0.53,
0.21,
0.32,
0.05,
0.02,
0.07,
0.12,
0.12,
0.34,
0.2,
0.58,
0.34,
0.29,
0.18,
0.1,
0.13,
0.02,
0.22,
0.16,
0.39,
0.18,
0.41,
0.26,
0.12,
0.17,
0.29,
0.11,
0.04,
... |
CCc1ccccc1CC(=O)C1(O)CCN(C)CC1 | [
15,
30,
39,
40,
41,
42,
43,
44,
50,
51,
52,
53,
54,
55,
56,
57,
58,
63,
64,
65,
67,
68,
69,
70,
71,
72,
73,
77,
78,
79,
81,
82,
83,
84,
85,
86,
87,
89,
91,
94,
95,
96,
97,
101,
102,
103,
104,
105,
107,
108,
109,
11... | [
0.03,
0.04,
0.06,
0.02,
0.18,
0.61,
0.75,
0.36,
0.04,
0.13,
0,
0.1,
0.08,
0.25,
0.32,
0.39,
1,
0.08,
0.03,
0.18,
0.07,
0.1,
0.15,
0.71,
0.83,
0.45,
0.08,
0.32,
0.13,
0.12,
0.1,
0.19,
0.12,
0.13,
0.16,
0.13,
0.05,
0.09,
0.31,
0.01,
0.01,... |
O=S1(=O)CCC(CC2(O)C3CC4C(C3)C42)C1 | [
34,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
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,
89,
90,
... | [
0.02,
0.01,
0.08,
0.55,
0.28,
0.85,
0.3,
0.62,
0.27,
0.28,
0.06,
0.14,
0.16,
0.17,
0.29,
0.2,
0.56,
0.4,
0.93,
0.37,
0.49,
0.26,
0.24,
0.12,
0.15,
0.03,
0.2,
0.22,
0.5,
0.5,
1,
0.55,
0.56,
0.31,
0.53,
0.31,
0.24,
0.16,
0.13,
0.05,
0.64,... |
CC(C)Cc1cccc(C(C)NCCc2nnnn2C)c1 | [
18,
27,
28,
29,
30,
33,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
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,
... | [
0.06,
0.13,
0.29,
0.11,
0.28,
0.06,
0.02,
0.49,
0.22,
1,
0.69,
0.75,
0.83,
0.21,
0.19,
0.01,
0.23,
0.4,
0.36,
0.35,
0.28,
0.59,
0.58,
0.51,
0.69,
0.43,
0.1,
0.04,
0.12,
0.4,
0.27,
0.41,
0.17,
0.16,
0.16,
0.24,
0.28,
0.29,
0.48,
0.43,
0.... |
Cc1cnc(NCC2CCCSC2)c(CO)c1 | [
31,
33,
34,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
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,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
... | [
0.08,
0.06,
0.03,
0.02,
0.07,
0.44,
0.19,
0.56,
0.22,
0.24,
0.12,
0.31,
0.08,
0.09,
0.25,
0.2,
0.45,
0.32,
0.48,
0.38,
0.14,
0.2,
0.41,
0.23,
0.13,
0.07,
0.2,
0.12,
0.42,
0.26,
0.36,
0.29,
0.16,
0.25,
0.18,
0.26,
0.27,
0.14,
0.03,
0.43,
... |
CCC1CCCCC1C(=O)OCc1cn(C)nn1 | [
26,
27,
28,
29,
37,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
60,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
90,
91,
93,
94,
95,
96,
97,
98,
... | [
0.05,
0.16,
0.06,
0.17,
0.04,
0.09,
0.41,
0.22,
0.86,
0.41,
0.83,
0.33,
0.1,
0.09,
0.21,
0.29,
0.5,
0.51,
0.95,
0.3,
0.25,
0.14,
0.04,
0.06,
0.14,
0.08,
0.23,
0.19,
0.71,
0.52,
0.52,
0.32,
0.25,
0.09,
0.07,
0.2,
0.15,
0.38,
0.4,
0.97,
0... |
CCC(CN)c1cncn1CCc1ncccc1C | [
30,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
63,
65,
66,
67,
68,
69,
70,
71,
72,
74,
77,
78,
79,
80,
81,
82,
83,
86,
91,
92,
93,
94,
95,
96,
97,
99,
103,
104,
105,
106,
107,
108,
109,
110,
11... | [
0.32,
0.19,
0.02,
0.48,
0.37,
0.41,
0.25,
0.14,
0.07,
0.26,
0.2,
0.27,
0.23,
0.38,
0.66,
0.19,
0.17,
0.04,
0.28,
0.18,
0.26,
0.28,
0.22,
0.29,
0.07,
0.05,
0.01,
0.2,
0.23,
0.44,
0.28,
0.18,
0.27,
0.2,
0.1,
0.25,
0.07,
0,
0.26,
0.25,
0.1... |
CC12CCC(Cn3ncnc3CNC3CC3)(C1)OC2 | [
12,
15,
18,
26,
27,
28,
29,
30,
31,
33,
34,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
77,
78,
79,
80,
81,
82,
... | [
0,
0.01,
0.01,
0.1,
0.3,
0.24,
0.27,
0.16,
0.04,
0.01,
0.02,
0.05,
0.12,
0.58,
0.31,
1,
0.78,
0.83,
0.68,
0.33,
0.09,
0.07,
0.1,
0.21,
0.23,
0.56,
0.49,
0.79,
0.63,
0.5,
0.41,
0.21,
0.1,
0.01,
0.07,
0.05,
0.28,
0.24,
0.53,
0.59,
0.54,
... |
COC(C)(CNCC(N)C(C)(C)O)C1CC1 | [
15,
16,
17,
18,
26,
27,
28,
29,
30,
31,
33,
34,
38,
39,
40,
41,
42,
43,
44,
45,
46,
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,
... | [
0.01,
0.02,
0.04,
0.11,
0.01,
0.08,
0.14,
0.14,
0.5,
0.18,
0.04,
0,
0.05,
0.33,
0.15,
0.7,
0.48,
0.83,
0.34,
0.31,
0.05,
0.01,
0.12,
0.18,
0.15,
0.27,
0.21,
0.47,
0.44,
0.42,
0.82,
1,
0.19,
0.06,
0.04,
0.07,
0.08,
0.1,
0.08,
0.29,
0.21,... |
OCCN(CC1(F)CC2(CCC2)C1)c1ccccc1 | [
15,
17,
18,
19,
27,
28,
29,
30,
31,
32,
33,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
85,
... | [
0.01,
0,
0.03,
0,
0.06,
0.07,
0.1,
0.08,
0.15,
0.03,
0.02,
0.17,
0.04,
0.18,
0.15,
0.16,
0.16,
0.21,
0.01,
0.06,
0.23,
0.07,
0.13,
0.05,
0.22,
0.06,
0.11,
0.08,
0.07,
0.01,
0.03,
0.14,
0.07,
0.27,
0.07,
0.14,
0.01,
0.09,
0.06,
0.1,
0.06... |
CCCC(=O)COC(=O)c1ccc2ccc(Cl)cc2n1 | [
27,
29,
36,
38,
39,
40,
41,
42,
43,
44,
45,
49,
50,
51,
52,
55,
56,
57,
58,
59,
61,
62,
63,
64,
67,
69,
71,
73,
74,
75,
76,
77,
78,
83,
84,
85,
86,
87,
88,
89,
98,
99,
100,
101,
102,
103,
111,
112,
113,
114,
115,
1... | [
0.03,
0.09,
0.06,
0.02,
0.2,
0.04,
0.46,
0.1,
0.87,
0.26,
0.01,
0.1,
0.23,
0.22,
0.03,
0.15,
0.15,
0.11,
0,
0.02,
0.03,
0.3,
0.46,
0.13,
0.04,
0.05,
0.38,
0.11,
0.26,
0.63,
0.28,
0.11,
0.01,
0.01,
0.09,
0.24,
0.15,
0.3,
0.28,
0.21,
0.13... |
NCC1(OCCCCCC(N)=O)CC1 | [
15,
16,
17,
18,
26,
27,
28,
29,
30,
31,
33,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
... | [
0.01,
0.03,
0.04,
0.04,
0.03,
0.04,
0.05,
0.06,
0.42,
0.07,
0.03,
0.02,
0.06,
0.26,
0.15,
0.64,
0.51,
0.63,
1,
0.37,
0.13,
0.01,
0.12,
0.22,
0.18,
0.28,
0.21,
0.54,
0.4,
0.31,
0.17,
0.75,
0.22,
0.06,
0.09,
0.05,
0.15,
0.1,
0.32,
0.18,
0... |
COC(=O)C1CCCCN1c1ccc(N)cn1 | [
26,
27,
28,
31,
33,
37,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
59,
63,
64,
65,
66,
67,
68,
69,
70,
77,
78,
79,
80,
81,
82,
83,
84,
85,
92,
93,
94,
95,
96,
105,
106,
107,
108,
109,
110,
119,
120... | [
0.02,
0.1,
0.03,
0.06,
0.04,
0.02,
0.06,
0.23,
0.12,
0.33,
0.2,
0.1,
0.16,
0.04,
0.05,
0.14,
0.21,
0.3,
0.23,
0.21,
0.07,
0,
0.07,
0.05,
0.23,
0.2,
0.17,
0.17,
0.17,
0.19,
0.07,
0.1,
0.18,
0.33,
0.24,
0.18,
0.08,
0.09,
0.02,
0.2,
0.2,
... |
COC1(C(=O)Nc2sccc2C#N)CCNC1 | [
15,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
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,
... | [
0.08,
0.18,
0.09,
0.06,
0.05,
0.16,
0.3,
0.66,
0.41,
0.51,
0.66,
1,
0.28,
0.93,
0.07,
0.25,
0.14,
0.37,
0.48,
0.4,
0.42,
0.36,
0.45,
0.29,
0.41,
0.25,
0.49,
0.47,
0.19,
0.17,
0.29,
0.22,
0.26,
0.12,
0.24,
0.29,
0.45,
0.42,
0.29,
0.15,
0... |
CC(C)CCC1CCCN1Cc1cnon1 | [
28,
33,
34,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
60,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
90,
91,
92,
93,
94,
95,
96,
97,
98,
107,... | [
0.02,
0.02,
0,
0.01,
0.01,
0.12,
0.43,
0.31,
1,
0.98,
0.83,
0.72,
0.31,
0.13,
0.24,
0.29,
0.54,
0.66,
0.79,
0.8,
0.63,
0.12,
0.03,
0.03,
0.1,
0.16,
0.18,
0.38,
0.67,
0.58,
0.99,
0.31,
0.04,
0.16,
0.12,
0.2,
0.33,
0.47,
0.58,
0.46,
0.08,... |
NC1CCCC(CC(=O)Nc2ccc3c(c2)CCO3)C1 | [
26,
27,
28,
29,
30,
31,
33,
34,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
... | [
0.04,
0.1,
0.11,
0.06,
0.07,
0.03,
0.04,
0.01,
0.07,
0.1,
0.16,
0.65,
0.29,
1,
0.43,
0.81,
0.43,
0.19,
0.01,
0.03,
0.03,
0.11,
0.22,
0.36,
0.35,
0.46,
0.39,
0.93,
0.75,
0.34,
0.12,
0.12,
0.07,
0.15,
0.32,
0.22,
0.38,
0.3,
0.51,
0.4,
0.5... |
CC(C)(N)c1nc(-c2cc(Cl)cs2)no1 | [
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,
... | [
0.03,
0.11,
0.09,
0.11,
0.21,
0.2,
0.31,
0.69,
0.36,
0.83,
0.34,
0.66,
0.38,
0.94,
0.32,
0.44,
0.13,
0.11,
0.27,
0.25,
0.21,
0.26,
0.23,
0.43,
0.38,
0.72,
0.42,
0.37,
0.35,
0.23,
0.32,
0.39,
0.24,
0.29,
0.15,
0.27,
0.21,
0.7,
0.39,
0.5,
... |
FC1(F)CCC(NCCCOC2CCCC2)C1 | [
17,
18,
25,
26,
27,
28,
29,
30,
31,
33,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
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,
77,
78,
79,
80,
81,
82,
... | [
0.02,
0.08,
0.03,
0.09,
0.26,
0.29,
0.32,
0.47,
0.12,
0.04,
0.03,
0.05,
0.47,
0.2,
0.91,
0.33,
0.15,
0.34,
0.27,
0.15,
0.04,
0.04,
0.12,
0.09,
0.31,
0.25,
0.37,
0.36,
0.42,
0.52,
0.2,
0.15,
0.08,
0.03,
0.12,
0.08,
0.22,
0.13,
0.49,
0.44,
... |
c1ccc2c(c1)CC(c1nc(-c3ccc4c(c3)CCO4)no1)CO2 | [
33,
34,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
101,... | [
0.04,
0.01,
0.03,
0.14,
0.32,
0.79,
0.31,
0.32,
0.09,
0.19,
0.12,
0.06,
0.43,
0.67,
0.46,
0.48,
0.21,
0.32,
0.04,
0.02,
0.29,
0.55,
0.42,
0.76,
0.36,
0.2,
0.12,
0.25,
0.01,
0.16,
0.19,
0.29,
0.71,
0.39,
0.33,
0.2,
0.23,
0.1,
0.04,
0.02,
... |
Cc1cnsc1C(CC1CCOC1C)NN | [
16,
28,
30,
33,
34,
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,
... | [
0,
0.06,
0.04,
0.07,
0.06,
0.3,
0.16,
0.69,
0.47,
0.51,
0.45,
0.48,
0.17,
0.18,
0.1,
0.05,
0.07,
0.17,
0.15,
0.28,
0.29,
0.43,
0.55,
0.4,
1,
0.24,
0.39,
0.13,
0.05,
0.12,
0.11,
0.25,
0.11,
0.2,
0.13,
0.22,
0.55,
0.28,
0.51,
0.31,
0.22,
... |
CC(O)CN(C(=O)C1COc2ccccc2O1)C1CC1 | [
33,
34,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
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,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
... | [
0.03,
0.02,
0,
0.05,
0.32,
0.18,
0.57,
0.26,
0.78,
0.39,
0.36,
0.07,
0,
0,
0.2,
0.38,
0.38,
0.42,
0.23,
0.57,
0.24,
0.14,
0.13,
0.05,
0.08,
0.02,
0.08,
0.27,
0.19,
0.28,
0.14,
0.14,
0.14,
0.53,
0.23,
0.45,
0.29,
0.11,
0.04,
0.05,
0.39,
... |
CC(C)n1ncnc1C(O)C(N)C1CCC2CC2C1 | [
33,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
74,
77,
78,
79,
80,
81,
82,
83,
85,
87,
91,
92,
93,
94,
95,
96,
97,
98,
100,... | [
0.05,
0.01,
0.3,
0.15,
0.87,
0.84,
1,
0.84,
0.33,
0.13,
0.03,
0.08,
0.21,
0.2,
0.41,
0.35,
0.61,
0.69,
0.39,
0.04,
0.2,
0.13,
0.05,
0.05,
0.05,
0.02,
0.29,
0.29,
0.52,
0.3,
0.31,
0.26,
0.05,
0.04,
0.06,
0.3,
0.17,
0.36,
0.44,
0.45,
0.58... |
Cc1ccnc(N2CCCCC2CN)c1C(N)=O | [
16,
17,
28,
30,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
... | [
0.02,
0.01,
0.05,
0.18,
0.03,
0.05,
0.04,
0.01,
0.06,
0.01,
0.08,
0.4,
0.22,
0.65,
0.41,
0.56,
0.93,
0.26,
0.12,
0,
0.11,
0.24,
0.21,
0.31,
0.26,
0.45,
0.49,
0.29,
0.11,
0.14,
0.13,
0.03,
0.17,
0.12,
0.18,
0.21,
0.35,
0.21,
0.26,
0.51,
... |
CC(C)C(c1ccccc1)C(C=O)OCCCO | [
25,
26,
27,
28,
29,
30,
31,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
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,
... | [
0.02,
0.16,
0.46,
0.32,
0.49,
0.04,
0.27,
0.01,
0.09,
0.38,
0.15,
0.62,
0.26,
0.91,
0.25,
0.58,
0.07,
0.3,
0.4,
0.21,
0.39,
0.23,
0.8,
0.34,
0.61,
0.25,
0.15,
0.09,
0.07,
0.09,
0.23,
0.05,
0.37,
0.09,
0.29,
0.17,
0.38,
0.37,
0.73,
0.28,
... |
CCCn1ccc(CNC(C)Cn2cccn2)n1 | [
26,
27,
28,
29,
30,
33,
34,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
75,
77,
78,
79,
80,
81,
82,
83,
84,
91,
92,
93,
94,
95,
... | [
0.02,
0.12,
0.04,
0.13,
0.06,
0.06,
0.05,
0.1,
0.14,
0.24,
0.65,
0.43,
1,
0.96,
0.52,
0.93,
0.17,
0.15,
0.32,
0.33,
0.56,
0.57,
0.53,
0.13,
0.17,
0.16,
0.1,
0,
0.03,
0.21,
0.14,
0.19,
0.23,
0.4,
0.68,
0.53,
0.31,
0.03,
0.09,
0.03,
0.13,... |
CCNCC(CC)(CC)CN(CC1CC1)OC | [
28,
29,
30,
31,
32,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
77,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
91,
93,
95,
96,
97,
98,
99,
100,... | [
0.04,
0.08,
0.16,
0.01,
0.03,
0.11,
0.01,
0.37,
0.2,
0.17,
0.33,
0.21,
0.12,
0.03,
0.06,
0.07,
0.14,
0.06,
0.33,
0.19,
0.16,
1,
0.11,
0.11,
0.08,
0,
0.17,
0.08,
0.21,
0.19,
0.13,
0.19,
0.12,
0.03,
0.06,
0.12,
0.06,
0.13,
0.04,
0.12,
0.1... |
NC1(C(=O)Nc2cc3ccccc3cc2C(=O)O)CC1 | [
27,
28,
33,
34,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
62,
63,
64,
65,
66,
67,
69,
70,
71,
73,
74,
75,
76,
77,
78,
79,
80,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
... | [
0.07,
0.1,
0.04,
0.03,
0.1,
0.06,
0.14,
0.34,
0.2,
0.37,
0.16,
0.2,
0.41,
0.29,
0.02,
0.24,
0.31,
0.28,
0.25,
0.09,
0.3,
0.19,
0.22,
0.01,
0.11,
0.04,
0.17,
0.44,
0.23,
0.15,
0.09,
0.03,
0.15,
0.22,
0.2,
0.01,
0.15,
0.32,
0.36,
0.38,
0.... |
CCC(C)(C#N)NC(=O)CCCn1nc(C)cc1C | [
33,
34,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
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,
91,
92,
93,
94,
95,
... | [
0.03,
0.03,
0.01,
0.04,
0.1,
0.5,
0.31,
0.79,
0.7,
0.61,
0.26,
0.1,
0.12,
0.19,
0.23,
0.39,
0.4,
0.51,
0.19,
0.19,
0.13,
0.11,
0.04,
0,
0.04,
0.08,
0.16,
0.29,
0.42,
0.46,
0.27,
0.26,
0.09,
0.02,
0,
0.03,
0.04,
0.02,
0.17,
0.12,
0.22,
... |
COc1cccc(C2CC(NC(=O)CCC(C)(C)C)C2)c1 | [
33,
34,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
89,
90,
91,
92,
93,
94,
95,
96,
97,
... | [
0,
0,
0.17,
0.06,
0.6,
0.16,
0.24,
0.14,
0.1,
0.08,
0.11,
0.07,
0.18,
0.1,
0.54,
0.39,
1,
0.41,
0.09,
0.08,
0.01,
0.17,
0.09,
0.19,
0.07,
0.27,
0.12,
0.17,
0.16,
0.14,
0.12,
0.07,
0.07,
0.08,
0.32,
0.17,
0.25,
0.07,
0.18,
0.24,
0.29,
... |
CCC(CC)C(O)C(O)CC#CCOC | [
15,
19,
25,
26,
27,
28,
29,
31,
32,
33,
38,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
63,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
79,
80,
81,
82,
83,
84,
85,
86,
87,
... | [
0.01,
0.06,
0.01,
0.1,
0.31,
0.18,
0.41,
0.34,
0.07,
0.1,
0.04,
0.33,
0.14,
0.41,
0.21,
0.67,
0.36,
0.74,
0.08,
0.08,
0.16,
0.1,
0.29,
0.14,
0.51,
0.28,
0.37,
0.32,
1,
0.12,
0.02,
0.18,
0.07,
0.34,
0.26,
0.42,
0.3,
0.37,
0.06,
0.08,
0.1... |
CCc1nn(Cc2ncoc2C)cc1CNCC(C)C | [
28,
29,
30,
33,
34,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
... | [
0.05,
0.05,
0.12,
0.05,
0.05,
0,
0.04,
0.12,
0.53,
0.37,
0.98,
0.82,
0.83,
0.54,
0.33,
0.17,
0.08,
0.24,
0.25,
0.48,
0.33,
0.47,
0.59,
0.74,
0.36,
0.24,
0.16,
0.05,
0.17,
0.2,
0.26,
0.29,
0.22,
0.39,
0.35,
0.17,
0.15,
0.17,
0.09,
0.02,
... |
CC1(CN2CCSC3CCCC32)CCCCC1N | [
26,
27,
28,
29,
30,
34,
39,
40,
41,
42,
43,
44,
45,
46,
47,
49,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
... | [
0,
0.11,
0.14,
0.11,
0.27,
0.01,
0.29,
0.11,
0.84,
0.49,
0.46,
0.46,
0.36,
0.22,
0.21,
0.02,
0.14,
0.1,
0.5,
0.4,
0.66,
0.61,
0.35,
0.57,
0.26,
0.21,
0.25,
0.08,
0.08,
0.35,
0.17,
0.73,
0.51,
0.58,
0.8,
0.27,
0.21,
0.17,
0.19,
0.13,
0.3... |
CC#CCCNCc1ccc(Cl)cc1OC | [
33,
34,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
... | [
0.08,
0.05,
0.15,
0.05,
0.21,
0.52,
0.3,
0.59,
0.46,
0.32,
0.56,
0.26,
0.02,
0.36,
0.68,
0.34,
0.54,
0.18,
0.62,
0.27,
0.07,
0.03,
0.27,
0.29,
0.36,
0.73,
0.36,
0.8,
0.35,
0.2,
0.07,
0.07,
0.1,
0.05,
0.3,
0.22,
0.31,
0.17,
0.84,
0.51,
0... |
CCCC(NC)C(=O)N(C)C1CCCNC1=O | [
18,
28,
29,
30,
33,
39,
40,
41,
42,
43,
44,
45,
46,
53,
54,
55,
56,
57,
58,
59,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
95,
96,
97,
98,
99,
100,
101,
102,
110,
111,
112,
113,... | [
0.01,
0,
0.02,
0.19,
0.01,
0.24,
0.13,
0.56,
0.62,
0.47,
1,
0.27,
0.14,
0.19,
0.18,
0.62,
0.52,
0.4,
0.53,
0.35,
0.08,
0.02,
0.25,
0.34,
0.36,
0.47,
0.26,
0.34,
0.04,
0.01,
0.05,
0.03,
0.18,
0.42,
0.31,
0.51,
0.35,
0.5,
0.23,
0.09,
0.07... |
N#CC1(C(=O)N2CCCC2C2CCCC2O)CCCC1 | [
33,
34,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
91,
92,
93,
94,
95,
96,
97,
98,
... | [
0.02,
0.02,
0.05,
0.01,
0.05,
0.44,
0.22,
0.74,
0.3,
0.44,
0.38,
0.09,
0.01,
0.08,
0.19,
0.15,
0.3,
0.31,
0.56,
0.31,
0.26,
0.07,
0.07,
0.1,
0.06,
0.39,
0.17,
0.35,
0.52,
0.28,
1,
0.23,
0.01,
0,
0.09,
0.27,
0.12,
0.36,
0.26,
0.32,
0.41,... |
CCOC(=O)C1CN(CC(=O)NC(C)C)C1 | [
27,
29,
30,
39,
40,
41,
42,
43,
44,
45,
46,
52,
53,
54,
55,
56,
57,
58,
59,
63,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
80,
82,
83,
84,
85,
86,
87,
88,
89,
94,
95,
96,
97,
98,
99,
100,
101,
102,
109,
110,
111,
112,... | [
0.02,
0.03,
0.14,
0.36,
0.22,
1,
0.99,
0.89,
0.9,
0.55,
0.22,
0.02,
0.16,
0.2,
0.42,
0.35,
0.31,
0.87,
0.22,
0.03,
0.05,
0.03,
0.26,
0.45,
0.58,
0.4,
0.28,
0.42,
0.31,
0.27,
0,
0.61,
0.33,
0.42,
0.07,
0.19,
0.35,
0.22,
0.03,
0.08,
0.04,... |
CCC(O)C1CCCCN1CC1CCC2(CC2)C1=O | [
26,
27,
28,
29,
30,
32,
39,
41,
42,
43,
44,
51,
52,
53,
54,
55,
56,
57,
58,
60,
65,
66,
67,
68,
69,
70,
71,
72,
74,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
105,
106,
107,
... | [
0.01,
0.09,
0.06,
0.09,
0.08,
0,
0.12,
0.39,
0.14,
0.33,
0.17,
0.07,
0.05,
0.28,
0.36,
0.55,
0.42,
0.25,
0.13,
0.01,
0.12,
0.14,
0.39,
0.29,
0.32,
0.39,
0.22,
0.13,
0.03,
0.17,
0.06,
0.2,
0.23,
0.35,
0.54,
0.38,
0.62,
0.34,
0.17,
0.26,
... |
CC1CCC(CCNc2cc(F)ccc2F)O1 | [
27,
28,
29,
30,
31,
33,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
91,
... | [
0.03,
0.08,
0.14,
0.16,
0.08,
0.06,
0.02,
0.06,
0.55,
0.24,
1,
0.66,
0.98,
0.43,
0.44,
0.07,
0.27,
0.42,
0.21,
0.38,
0.26,
0.71,
0.93,
0.69,
0.41,
0.25,
0.01,
0.17,
0.31,
0.07,
0.12,
0.08,
0.36,
0.41,
0.42,
0.42,
0.22,
0.13,
0.21,
0.41,
... |
Cc1csc(C)c1C(O)Cc1cccnc1 | [
31,
33,
34,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
... | [
0,
0.07,
0.04,
0.01,
0.09,
0.17,
0.56,
0.26,
0.28,
0.14,
0.26,
0.25,
0.58,
0.15,
0.07,
0.17,
0.33,
0.27,
0.26,
0.1,
0.11,
0.08,
0.12,
0.22,
0.29,
0.24,
0.06,
0.13,
0.31,
0.17,
0.84,
0.31,
0.21,
0.19,
0.18,
0.21,
0.13,
0.16,
0.08,
0.04,
... |
Cc1nscc1CC1CCOCC1N | [
15,
16,
26,
27,
28,
29,
30,
31,
33,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
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,
... | [
0.02,
0,
0.02,
0.1,
0.23,
0.15,
0.55,
0.05,
0.02,
0.03,
0.07,
0.29,
0.1,
0.45,
0.35,
0.56,
0.24,
0.88,
0.26,
0.12,
0.1,
0.19,
0.15,
0.32,
0.31,
0.46,
0.56,
0.57,
0.35,
0.38,
0.37,
0.11,
0.08,
0.22,
0.2,
0.29,
0.2,
0.36,
0.29,
0.47,
0.61... |
CCc1occ(C)c1C(=O)N1CCCCC1C(C)N | [
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
63,
65,
66,
67,
68,
69,
70,
71,
72,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
91,
92,
93,
94,
98,
103,
104,
105,
106,
107,
108,
109,
119,
120,
121,
122,
... | [
0.32,
0.15,
0.43,
0.3,
0.79,
0.5,
0.01,
0.05,
0.19,
0.14,
0.37,
0.27,
0.49,
0.58,
0.13,
0.06,
0.01,
0.31,
0.16,
0.49,
0.15,
0.06,
0.05,
0.15,
0.26,
0.21,
0.09,
0.36,
0.28,
0.32,
0.27,
0.28,
1,
0.46,
0.05,
0.34,
0.16,
0.27,
0.14,
0.2,
0.... |
CC1(C)CCCC1C(=O)N1CC2CC2(C(=O)O)C1 | [
26,
27,
28,
29,
30,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
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,
... | [
0.03,
0.16,
0.05,
0.14,
0.07,
0.04,
0.02,
0.02,
0.07,
0.05,
0.1,
0.5,
0.26,
0.96,
0.37,
0.57,
0.44,
0.25,
0.08,
0.04,
0.02,
0.14,
0.24,
0.22,
0.46,
0.36,
1,
0.46,
0.4,
0.16,
0.12,
0.07,
0.05,
0.05,
0.13,
0.06,
0.25,
0.21,
0.67,
0.35,
0.... |
O=C(O)C(Cc1ccccc1)C1CC2(CCC2)C1 | [
26,
27,
28,
29,
30,
31,
38,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
89,
91,
92,
93,
94,
95,
96,
... | [
0.04,
0.14,
0.09,
0.14,
0.05,
0.04,
0.05,
0.25,
0.1,
0.31,
0.11,
0.09,
0.08,
0.08,
0.02,
0.09,
0.22,
0.09,
0.17,
0.13,
0.3,
0.09,
0.07,
0.03,
0.14,
0.06,
0.38,
0.13,
0.22,
0.15,
0.07,
0.02,
0.03,
0.08,
0.03,
0.04,
0.31,
0.2,
0.27,
0.13,
... |
CCNC(CC1OCCC1C)c1ccc(OCC)cc1 | [
27,
29,
30,
33,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
86,
89,
90,
91,
92,
93,
... | [
0.04,
0.11,
0.13,
0,
0.06,
0.43,
0.17,
0.66,
0.23,
0.44,
1,
0.53,
0.19,
0.02,
0.08,
0.19,
0.18,
0.36,
0.18,
0.71,
0.42,
0.22,
0.12,
0.07,
0.01,
0.03,
0.2,
0.08,
0.42,
0.16,
0.38,
0.22,
0.41,
0.49,
0.13,
0.13,
0.15,
0.13,
0.04,
0.52,
0.3... |
CCNC(C#Cc1cccc(OC)c1)C(O)C1(C)CC1 | [
28,
33,
34,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
86,
88,
89,
90,
91,
92,
... | [
0.01,
0.04,
0.03,
0.07,
0.23,
0.59,
0.29,
0.62,
0.3,
0.62,
0.59,
0.17,
0.02,
0.4,
0.51,
0.37,
0.49,
0.27,
0.42,
0.17,
0.05,
0.08,
0.17,
0.01,
0.3,
0.56,
0.47,
0.5,
0.3,
0.23,
0.19,
0.12,
0.34,
0.05,
0.19,
0.06,
0.32,
0.19,
0.36,
0.7,
0.... |
CCc1cc(C)nc(NCC(F)(F)c2ccccc2)n1 | [
26,
27,
37,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
62,
63,
64,
65,
66,
67,
68,
69,
70,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
86,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
100,... | [
0.01,
0.07,
0,
0.1,
0.3,
0.16,
0.18,
0.43,
0.04,
0.1,
0,
0.19,
0.4,
0.23,
0.24,
0.22,
0.13,
0.08,
0.08,
0.05,
0.12,
0.23,
0.22,
0.29,
0.25,
0.23,
0.27,
0.31,
0.06,
0.09,
0.2,
0.19,
0.68,
0.28,
0.13,
0.04,
0.15,
0.16,
0.07,
0.03,
0.07,
... |
C#CCNC(C)CNC(=O)c1ccc2cc[nH]c2c1 | [
29,
30,
33,
37,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
86,
87,
88,
89,
90,
91,
93,
94,
95,
96,
... | [
0.07,
0.04,
0,
0,
0.03,
0.43,
0.19,
0.54,
0.24,
0.24,
0.46,
0.05,
0.12,
0.17,
0.13,
0.22,
0.02,
0.22,
0.28,
0.12,
0.31,
0.01,
0.16,
0.25,
0.1,
0.27,
0.15,
0.18,
0.09,
0.16,
0.05,
0.11,
0.29,
0.11,
0.24,
0.15,
0.35,
0.1,
0.17,
0.17,
0.26... |
Cc1ccc(C(=O)NCC(C)N(C)C2CC2)c(N)n1 | [
18,
28,
30,
38,
39,
40,
41,
42,
43,
44,
45,
46,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
90,
91,
92,
93,
... | [
0.01,
0.02,
0.06,
0,
0.06,
0.03,
0.14,
0.26,
0.13,
0.09,
0.11,
0.08,
0,
0.05,
0.09,
0.12,
0.15,
0.07,
0.04,
0.11,
0.06,
1,
0.15,
0.05,
0.02,
0.04,
0.07,
0.05,
0.17,
0.13,
0.1,
0.1,
0.01,
0.1,
0.09,
0.19,
0.01,
0.01,
0.03,
0.15,
0.18,
... |
CCN(CCNCC1CCC2CC2C1)CC(=O)O | [
27,
29,
30,
33,
34,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
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,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
... | [
0.01,
0.03,
0.05,
0.01,
0.01,
0.02,
0.18,
0.1,
0.4,
0.4,
0.3,
0.47,
0.19,
0.07,
0.02,
0.05,
0.13,
0.09,
0.2,
0.17,
0.24,
0.29,
0.19,
0.45,
0.12,
0.15,
0.05,
0.01,
0.07,
0.05,
0.19,
0.07,
0.3,
0.2,
0.1,
0.15,
0.08,
0.23,
0.05,
0.11,
0,
... |
CCC(OCCCOC)(C(=O)O)C1CC1 | [
26,
27,
28,
29,
30,
31,
33,
38,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
89,
91,
93,
94,
... | [
0.03,
0.16,
0.08,
0.23,
0.05,
0.26,
0.04,
0.01,
0.22,
0.08,
0.49,
0.2,
0.42,
0.2,
1,
0.12,
0.02,
0.05,
0.03,
0.22,
0.18,
0.41,
0.14,
0.39,
0.12,
0.19,
0.16,
0.07,
0.08,
0.03,
0.32,
0.17,
0.13,
0.21,
0.29,
0.25,
0.19,
0.01,
0.12,
0.01,
0... |
CCC(O)(CC)C(=O)CCC1COC(C)(C)C1 | [
26,
27,
28,
29,
30,
31,
39,
40,
41,
42,
43,
44,
45,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
89,
91,
93,
95,
96,
97,
98,
99,
... | [
0.03,
0.2,
0.12,
0.26,
0.03,
0.12,
0.23,
0.07,
0.72,
0.19,
1,
0.18,
0.3,
0.04,
0,
0.25,
0.08,
0.99,
0.31,
0.66,
0.39,
0.31,
0.04,
0.01,
0.11,
0.03,
0.43,
0.17,
0.81,
0.35,
0.56,
0.38,
0.31,
0.09,
0.18,
0,
0.22,
0.05,
0.43,
0.22,
0.8,
... |
CC12CCC(CC3(F)CCCC4CNCC43)(CO1)C2 | [
17,
18,
26,
27,
28,
29,
30,
31,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
... | [
0.01,
0.03,
0.11,
0.4,
0.28,
0.54,
0.29,
0.12,
0.04,
0.35,
0.16,
0.83,
0.41,
0.8,
0.46,
0.32,
0.14,
0.04,
0.02,
0.04,
0.21,
0.13,
0.5,
0.34,
0.78,
0.48,
0.53,
0.27,
0.2,
0.16,
0.18,
0.02,
0,
0.27,
0.3,
0.8,
0.48,
0.62,
0.45,
0.4,
0.38,
... |
CCC(=O)c1ccc(N2CC3CC2CO3)nc1 | [
26,
27,
28,
29,
30,
33,
37,
38,
39,
40,
41,
42,
43,
44,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
62,
63,
64,
65,
66,
67,
68,
69,
70,
75,
76,
77,
78,
79,
80,
81,
82,
84,
90,
91,
92,
93,
94,
95,
97,
98,
104,
105... | [
0.02,
0.15,
0.05,
0.17,
0.04,
0.01,
0.14,
0.24,
0.65,
0.36,
0.95,
0.57,
0.38,
0.32,
0.02,
0.25,
0.41,
0.33,
0.35,
0.28,
0.4,
0.16,
0.55,
0.1,
0,
0.14,
0.33,
0.27,
0.39,
0.25,
0.1,
0.34,
0.62,
0.18,
0.04,
0.16,
0.27,
0.3,
0.39,
0.31,
0.1... |
CN(C)CC1CCCN(CC(=O)CCC2CC2)C1 | [
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
65,
66,
67,
68,
69,
70,
71,
72,
73,
77,
79,
80,
81,
82,
83,
84,
85,
86,
91,
93,
94,
95,
96,
97,
98,
99,
107,
108,
109,
110,
111,
112,
124,... | [
0.08,
0.04,
0.27,
0.34,
0.18,
0.26,
0.14,
0.04,
0.02,
0.04,
0.01,
0.12,
0.06,
0.32,
0.13,
0.18,
1,
0.25,
0.01,
0.04,
0.03,
0.13,
0.12,
0.08,
0.12,
0.26,
0.22,
0.12,
0.05,
0.09,
0.02,
0.11,
0.13,
0.06,
0.22,
0.07,
0.04,
0.01,
0.03,
0.07,
... |
CCC(N)(CCC(C)C)CC1CC(=C2CC2)C1 | [
26,
27,
28,
29,
30,
32,
33,
34,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
76,
77,
78,
79,
80,
81,
82,
83,
84,
... | [
0.05,
0.23,
0.12,
0.27,
0.04,
0,
0.01,
0.01,
0.04,
0.01,
0.06,
0.35,
0.13,
0.74,
0.24,
1,
0.37,
0.14,
0.02,
0.01,
0.13,
0.23,
0.14,
0.34,
0.13,
0.6,
0.24,
0.72,
0.28,
0.13,
0.08,
0.04,
0.11,
0.04,
0.25,
0.12,
0.36,
0.09,
0.48,
0.26,
0.3... |
COC(=O)C1(Nc2ccccc2OC)CCC(C)(C)C1 | [
15,
26,
27,
28,
29,
31,
33,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
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,
... | [
0.02,
0.05,
0.16,
0.08,
0.14,
0.1,
0.08,
0.01,
0.04,
0.13,
0.36,
0.18,
0.44,
0.18,
0.18,
0.1,
0.14,
0.01,
0.16,
0.32,
0.29,
0.36,
0.17,
0.38,
0.15,
0.08,
0,
0.26,
0.08,
0.23,
0.18,
0.37,
0.25,
0.28,
0.16,
0.11,
0.06,
0.1,
0.15,
0.12,
0.... |
CCC(CC#N)NC(=O)C1C(C)(C)C1(C)C | [
29,
33,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
63,
64,
65,
66,
67,
68,
69,
70,
72,
74,
77,
78,
79,
80,
81,
82,
83,
84,
86,
88,
93,
94,
95,
97,
98,
99,
100,
107,
108,
109,
... | [
0.01,
0.02,
0.03,
0.09,
0.44,
0.26,
0.78,
0.24,
0.39,
0.06,
0.07,
0.08,
0.1,
0.14,
0.16,
0.4,
0.19,
0.79,
0.28,
0.52,
0.69,
0.01,
0.04,
0.01,
0.2,
0.08,
0.44,
0.37,
0.56,
0.22,
0.08,
0.08,
0.09,
0.04,
0.23,
0.16,
0.59,
0.39,
0.74,
0.47,
... |
Cc1ccccc1C(=O)C(N)C1CCCO1 | [
27,
29,
30,
31,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
61,
62,
63,
64,
65,
66,
67,
69,
70,
71,
72,
74,
75,
76,
77,
78,
79,
83,
84,
85,
87,
89,
90,
91,
92,
93,
100,
101,
102,
103,
... | [
0.03,
0.02,
0,
0,
0.03,
0.21,
0.06,
0.26,
0.12,
0.34,
0.13,
0.1,
0.1,
0.15,
0.07,
0.13,
0.03,
0.12,
0.05,
0.07,
0.08,
0.02,
0,
0.09,
0.17,
0.06,
0.31,
0.01,
0.05,
0.04,
0.1,
0.52,
0.13,
0.01,
0.04,
0.05,
0.13,
0.06,
0.02,
0.02,
0.14,
... |
Cc1c(CO)ccnc1-n1ccnc1C1CCC1 | [
15,
17,
18,
26,
27,
28,
29,
30,
31,
33,
34,
37,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
59,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
88,
89,
... | [
0.02,
0.01,
0,
0.07,
0.25,
0.17,
0.25,
0.08,
0.07,
0.04,
0.03,
0.08,
0.17,
0.55,
0.27,
0.53,
0.24,
0.19,
0.02,
0.04,
0.2,
0.35,
0.3,
0.36,
0.22,
0.28,
0.17,
0.13,
0.04,
0.08,
0.23,
0.22,
0.43,
0.31,
0.34,
0.15,
0.1,
0.12,
0.08,
0.03,
0.... |
CC(C)(C)C1CCCC(NCc2cccs2)CC1 | [
26,
27,
28,
29,
30,
33,
34,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
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,
... | [
0.02,
0.04,
0.06,
0.15,
0.04,
0.02,
0.02,
0.02,
0.06,
0.25,
0.11,
0.35,
0.08,
0.19,
0.1,
0.29,
0.02,
0.1,
0.05,
0.1,
0.08,
0.26,
0.1,
0.24,
0.14,
0.31,
0.13,
0.04,
0.02,
0.05,
0.03,
0.1,
0.09,
0.15,
0.07,
0.18,
0.18,
0.15,
0.06,
0.03,
0... |
C#CC(C)(C)N(C)C1CCC1CNC1CC1 | [
12,
15,
16,
17,
18,
26,
27,
28,
29,
30,
33,
34,
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,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
... | [
0,
0,
0,
0,
0.01,
0.04,
0.17,
0.17,
0.22,
0.19,
0.02,
0.02,
0.02,
0.01,
0.05,
0.38,
0.19,
1,
0.75,
0.99,
0.87,
0.23,
0.15,
0.07,
0.03,
0.03,
0.12,
0.27,
0.22,
0.49,
0.39,
0.54,
0.72,
0.63,
0.77,
0.25,
0.13,
0.03,
0.14,
0.09,
0.32,
0.2... |
CC(C)CCCC(=O)C(C)(O)C1CC1C | [
27,
28,
29,
31,
38,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
63,
65,
66,
67,
68,
69,
70,
71,
72,
73,
77,
78,
79,
81,
82,
83,
84,
85,
86,
87,
88,
89,
91,
92,
93,
94,
95,
96,
... | [
0.2,
0.04,
0.22,
0.1,
0,
0.31,
0.1,
0.84,
0.33,
1,
0.26,
0.33,
0,
0.04,
0.1,
0.08,
0.33,
0.17,
0.84,
0.52,
0.75,
0.29,
0.66,
0.16,
0.04,
0.03,
0.15,
0.03,
0.36,
0.27,
0.86,
0.49,
0.57,
0.25,
0.16,
0.16,
0,
0.13,
0.4,
0.37,
0.58,
0.28,... |
Cc1cc(S(C)(=O)=O)ccc1C(=O)OCC1CCCCO1 | [
26,
27,
28,
29,
31,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
63,
64,
65,
66,
67,
68,
69,
71,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
89,
90,
91,
92,
97,
98,
99,
100,
103,
104,
105,
106,
107,
... | [
0.03,
0.29,
0.06,
0.33,
0.05,
0.03,
0.27,
0.09,
0.44,
0.35,
0.65,
0.17,
0.07,
0.09,
0.19,
0.17,
0.28,
0.21,
0.47,
0.47,
0.26,
0.17,
0.08,
0.24,
0.11,
0.33,
0,
0.09,
0.24,
0.08,
0.23,
0.21,
0.06,
0.15,
0.07,
0.14,
0.8,
1,
0.16,
0.03,
0.0... |
CC1CC1CCCC(O)C(N)c1cccs1 | [
26,
27,
28,
29,
30,
31,
32,
33,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
59,
61,
63,
65,
66,
67,
68,
69,
70,
71,
74,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
91,
93,
94,
... | [
0.05,
0.22,
0.16,
0.3,
0.11,
0.2,
0.02,
0.01,
0.02,
0.05,
0.41,
0.15,
0.51,
0.24,
0.35,
0.13,
0.4,
0.06,
0.02,
0.01,
0.01,
0.09,
0.12,
0.05,
0.2,
0.09,
0.39,
0.02,
0.23,
0.03,
0.01,
0.01,
0.12,
0.12,
0.27,
0.18,
0.32,
0.19,
0.1,
0,
0.02... |
CC(C)NCc1ccc(CN2CC(C)C(F)C2)nc1 | [
30,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
88,
89,
91,
92,
93,
94,
95,
96,
97,
98,
99,
... | [
0.07,
0.22,
0.05,
0.69,
0.72,
0.25,
0.23,
0.1,
0.15,
0.02,
0.13,
0.13,
0.27,
0.27,
0.25,
0.53,
0.27,
0.71,
0.15,
0.05,
0.14,
0.13,
0.26,
0.2,
0.27,
0.2,
0.21,
0.61,
0.23,
0.58,
0.06,
0.05,
0.21,
0.11,
0.17,
0.16,
0.22,
0.09,
0.09,
0.11,
... |
COc1cccc(C(O)COC2CCCC23CC3)c1 | [
17,
26,
27,
28,
29,
30,
31,
33,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
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,
76,
77,
78,
79,
80,
81,
82,
83,
... | [
0.01,
0.11,
0.26,
0.22,
0.36,
0.25,
0.16,
0.06,
0.02,
0.02,
0.15,
0.57,
0.22,
1,
0.23,
0.68,
0.33,
0.56,
0.14,
0.06,
0.32,
0.51,
0.3,
0.58,
0.23,
0.97,
0.3,
0.56,
0.22,
0.18,
0.05,
0.01,
0.16,
0.41,
0.34,
0.7,
0.33,
0.68,
0.26,
0.38,
0.... |
CC1CN(Cc2ccc(C(=O)NC3CC3)cc2)Cc2ccccc21 | [
17,
18,
27,
28,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
89,
90,
91,
92,
93,
94,
95,
96,
97,
102,
103... | [
0.01,
0.04,
0.03,
0.01,
0.02,
0.23,
0.1,
0.3,
0.33,
0.15,
0.11,
0,
0.09,
0.18,
0.09,
0.11,
0.11,
0.21,
0.25,
0.14,
0.05,
0.06,
0.22,
0.08,
0.25,
0.04,
0.15,
0.13,
0.18,
0.13,
0.06,
0.03,
0.04,
0.1,
0.41,
0.28,
0.29,
0.1,
0.07,
0.13,
0.0... |
C=C(CNCCC)CN1CCC(C#N)(CC)CC1 | [
28,
29,
30,
39,
40,
41,
42,
43,
44,
51,
52,
53,
54,
55,
56,
57,
58,
65,
66,
67,
68,
69,
70,
71,
72,
77,
78,
79,
80,
81,
82,
83,
84,
85,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
102,
103,
104,
109,
111,
113,
114,
11... | [
0.17,
0.09,
0.05,
0.13,
0.05,
0.63,
0.84,
0.53,
0.56,
0.03,
0.06,
0.2,
0.49,
0.51,
1,
0.48,
0.5,
0.11,
0.18,
0.22,
0.26,
0.3,
0.65,
0.29,
0.18,
0.15,
0.07,
0.16,
0.11,
0.16,
0.08,
0.12,
0.3,
0.25,
0.19,
0.03,
0.03,
0.18,
0.17,
0.29,
0.2... |
CCc1c(O)ncnc1-c1nccc(OC)n1 | [
26,
27,
28,
29,
38,
39,
40,
41,
42,
43,
44,
45,
47,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
86,
91,
92,
93,
94,
95,
96,
97,
... | [
0.01,
0.03,
0.02,
0,
0.05,
0.1,
0.15,
0.21,
0.18,
0.24,
0.12,
0.03,
0.03,
0.04,
0.07,
0.14,
0.23,
0.38,
0.27,
0.21,
0.11,
0.05,
0.12,
0.01,
0.11,
0.19,
0.2,
0.27,
0.28,
0.4,
0.34,
0.19,
0.11,
0.08,
0.06,
0,
0.04,
0.1,
0.17,
0.22,
0.24,
... |
COC(C)(C)CN1CCC2(CCN(C)CC2)CC1 | [
15,
26,
27,
28,
29,
30,
31,
33,
39,
40,
41,
42,
43,
44,
45,
46,
47,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
91,
93,
94,
95,
96,
... | [
0.02,
0.03,
0.04,
0.11,
0.11,
0.14,
0.07,
0.01,
0.22,
0.17,
0.78,
1,
0.63,
0.82,
0.66,
0.03,
0.08,
0.06,
0.02,
0.18,
0.23,
0.38,
0.7,
0.64,
0.69,
0.14,
0.09,
0.05,
0,
0.21,
0.14,
0.29,
0.7,
0.82,
0.33,
0.54,
0.09,
0.05,
0.03,
0.04,
0.01... |
Cc1nn(C)c(C)c1C(O)C(=O)C(C)CCC(C)C | [
17,
18,
26,
27,
28,
29,
31,
33,
34,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
... | [
0,
0.02,
0.04,
0.36,
0.18,
0.43,
0.08,
0.08,
0.02,
0.01,
0.1,
0.6,
0.32,
1,
0.3,
0.92,
0.2,
0.5,
0.02,
0.08,
0.21,
0.2,
0.39,
0.26,
0.8,
0.37,
0.5,
0.06,
0.14,
0.05,
0.01,
0.09,
0.02,
0.21,
0.32,
0.46,
0.27,
0.54,
0.2,
0.28,
0.02,
0.2... |
C#CCCCCC=C1CCC12CCCNC2 | [
26,
27,
28,
29,
30,
33,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
... | [
0.04,
0.29,
0.12,
0.31,
0.12,
0.02,
0.05,
0.62,
0.25,
1,
0.36,
0.42,
0.3,
0.02,
0.13,
0.3,
0.2,
0.6,
0.35,
0.71,
0.39,
0.2,
0.13,
0.08,
0.19,
0.11,
0.37,
0.24,
0.68,
0.36,
0.48,
0.25,
0.13,
0.03,
0.03,
0.11,
0.05,
0.65,
0.35,
0.9,
0.41,... |
CC(C)NC(C)(C#N)CN1CC(C)C(F)(F)C1 | [
33,
34,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
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,
... | [
0.02,
0.01,
0.02,
0.26,
0.15,
0.61,
0.6,
0.43,
0.54,
0.1,
0.06,
0.02,
0.04,
0.11,
0.07,
0.19,
0.2,
0.34,
0.36,
0.28,
1,
0.26,
0.13,
0.03,
0.03,
0.09,
0.08,
0.15,
0.1,
0.18,
0.22,
0.17,
0.3,
0.15,
0.15,
0.01,
0.05,
0.04,
0.04,
0.12,
0.05... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.