Search is not available for this dataset
smiles stringlengths 12 61 | mz listlengths 16 322 | intensity listlengths 16 322 |
|---|---|---|
CC1=CC(NC(=O)c2cc(N)ccc2C)CCC1 | [
38,
39,
40,
41,
42,
43,
50,
51,
52,
53,
54,
55,
62,
63,
64,
65,
66,
67,
68,
69,
77,
78,
79,
80,
81,
82,
89,
90,
91,
92,
93,
94,
96,
97,
102,
103,
106,
108,
109,
110,
115,
116,
118,
119,
120,
121,
124,
129,
130,
131,
... | [
0.01,
0.23,
0.1,
0.21,
0.02,
0,
0.04,
0.13,
0.18,
0.22,
0.15,
0.32,
0.02,
0.15,
0.15,
0.35,
0.18,
0.26,
0.04,
0.08,
0.2,
0.09,
0.15,
0.13,
0.19,
0.14,
0.07,
0.17,
0.38,
0.34,
0.25,
0.11,
0.11,
0.1,
0.03,
0.06,
0.02,
0.11,
0.23,
0.08,
0.... |
CCCNC(=O)N(C)C(CC)CCC(C)C | [
27,
28,
29,
30,
39,
40,
41,
42,
43,
44,
45,
46,
53,
54,
55,
56,
57,
58,
59,
60,
62,
65,
67,
68,
69,
70,
71,
72,
73,
74,
81,
82,
83,
84,
85,
86,
87,
88,
96,
99,
100,
101,
112,
114,
115,
116,
126,
127,
128,
129,
130,
... | [
0.1,
0.1,
0.25,
0.83,
0.24,
0.05,
0.84,
0.35,
0.91,
0.6,
0.28,
0.07,
0.14,
0.09,
0.49,
0.43,
0.61,
0.93,
0.34,
0.23,
0.04,
0.06,
0.13,
0.1,
0.31,
0.36,
0.24,
0.4,
0.42,
0.22,
0.05,
0.03,
0.12,
0.16,
0.23,
0.16,
0.34,
0.05,
0.04,
0.31,
0... |
CCC1CCC(=O)C(CC2OCC2(C)C)C1 | [
26,
27,
28,
29,
31,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
65,
66,
67,
68,
69,
70,
71,
72,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
91,
93,
94,
95,
96,
97,
98,
99,
101,
105... | [
0.02,
0.2,
0.08,
0.3,
0.09,
0.37,
0.09,
0.86,
0.08,
0.64,
0.08,
0.18,
0.02,
0.16,
0.08,
0.34,
0.13,
1,
0.23,
0.74,
0.2,
0.26,
0.02,
0.02,
0.23,
0.08,
0.55,
0.23,
0.89,
0.27,
0.41,
0.16,
0.21,
0.08,
0.36,
0.09,
0.49,
0.34,
0.84,
0.16,
0.... |
COCCOCC(NN)c1cnc2ccccc2c1 | [
15,
27,
29,
31,
32,
33,
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,
73,
74,
75,
76,
77,
78,
89,
90,
91,
92,
101,
102,
103,
104,
114,
115,
116,
117,
11... | [
0.01,
0.01,
0.16,
0.3,
0.07,
0.08,
0,
0.07,
0.35,
0.14,
0.27,
0.21,
0.41,
0.2,
0.69,
0,
0.08,
0.14,
0.37,
0.18,
0.01,
0.13,
0.04,
0.11,
0.08,
0.11,
0.97,
0.07,
0.1,
0.31,
0.22,
0.26,
0.09,
0.08,
0.09,
0.26,
0.22,
0.58,
0.12,
0.36,
0.24,... |
CC1CCCCN(CC2CCCC3(CCC3)O2)C1=O | [
26,
27,
28,
29,
30,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
91,
92,
93,
94,
95,
96,
... | [
0,
0.09,
0.06,
0.14,
0.07,
0.04,
0.08,
0.07,
0.39,
0.23,
0.27,
0.17,
0.06,
0.03,
0.07,
0.11,
0.28,
0.31,
0.53,
0.49,
0.21,
0.19,
0.02,
0.1,
0.02,
0.12,
0.06,
0.38,
0.38,
0.31,
0.37,
0.26,
0.17,
0.08,
0.03,
0.02,
0.18,
0.08,
0.29,
0.22,
... |
NC(CC1CC1)C(=O)N1CCCC(C2CCC2)CC1 | [
27,
28,
29,
30,
39,
41,
42,
43,
44,
45,
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,
93,
94,
95,
96,
97,
98,
99,
106,
108,
109,
110,
121,
122,
123,
124,
12... | [
0.02,
0.14,
0.14,
0.29,
0.13,
0.56,
0.25,
0.49,
0.26,
0.01,
0.06,
0.02,
0.38,
0.4,
0.84,
1,
0.26,
0.24,
0.19,
0.11,
0.64,
0.39,
0.68,
0.79,
0.2,
0.13,
0.2,
0.06,
0.52,
0.55,
0.53,
0.61,
0.35,
0.17,
0.14,
0.03,
0.04,
0.24,
0.18,
0.68,
0.... |
CN1CCCC1CCN1C2CCC1CC(CO)C2 | [
15,
27,
29,
30,
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,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
91,
92,
93,
94,
95,
96,
97,
98,
99,
... | [
0.04,
0.01,
0.03,
0.12,
0.35,
0.12,
0.77,
0.76,
0.45,
0.44,
0.36,
0.13,
0.1,
0.14,
0.13,
0.37,
0.41,
0.85,
0.38,
0.3,
0.18,
0.01,
0.01,
0.08,
0.03,
0.21,
0.13,
0.56,
0.55,
0.56,
0.32,
0.2,
0.09,
0.16,
0.06,
0.2,
0.1,
0.34,
0.42,
0.34,
1... |
C#CCON=Cc1cc(C)c(C(=O)OC)[nH]1 | [
26,
27,
28,
29,
31,
33,
34,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
49,
50,
51,
52,
53,
54,
55,
56,
57,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
... | [
0.02,
0.09,
0.01,
0.01,
0.05,
0.11,
0.03,
0.04,
0.14,
0.28,
0.77,
0.4,
0.48,
0.3,
0.23,
0.24,
0.18,
0.02,
0.01,
0.29,
0.47,
0.44,
0.53,
0.27,
0.22,
0.11,
0.17,
0.36,
0.07,
0.13,
0.22,
0.38,
0.32,
0.54,
0.38,
0.44,
0.21,
0.18,
0.04,
0.02,
... |
CC(=O)NCC=CCNC(=O)C1CCCc2ccccc21 | [
16,
17,
27,
28,
29,
30,
33,
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,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
89,
91,
92,
... | [
0.02,
0.02,
0.09,
0.13,
0.01,
0.16,
0.04,
0.04,
0.44,
0.19,
0.55,
0.18,
1,
0.37,
0.09,
0.1,
0.25,
0.14,
0.23,
0.19,
0.23,
0.39,
0.24,
0.21,
0.21,
0.25,
0.06,
0.16,
0.08,
0.34,
0.1,
0.11,
0.02,
0.1,
0.16,
0.1,
0.29,
0.04,
0.11,
0.4,
0.29... |
CCC1CC1CNC(=O)C1CC1(C)CC | [
27,
28,
29,
30,
33,
34,
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,
... | [
0.06,
0,
0.09,
0.05,
0.01,
0.01,
0.08,
0.06,
0.11,
0.49,
0.22,
1,
0.56,
0.84,
0.57,
0.14,
0.04,
0.03,
0.04,
0.17,
0.32,
0.26,
0.55,
0.31,
0.92,
0.57,
0.71,
0.34,
0.06,
0.18,
0.07,
0.09,
0.18,
0.11,
0.35,
0.19,
0.5,
0.37,
0.84,
0.65,
0.3... |
C#CCC1(NC(=O)C2C3CCCCC32)CCCCC1 | [
27,
28,
29,
33,
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,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
89,
91,
92,
93,
94,
95,
96,
97,
98,
102,
103... | [
0.14,
0.04,
0.1,
0.03,
0.03,
0.57,
0.24,
0.9,
0.25,
0.39,
0.2,
0.08,
0.09,
0.29,
0.27,
0.63,
0.28,
0.95,
0.33,
0.24,
0.03,
0.09,
0.01,
0.15,
0.06,
0.42,
0.37,
1,
0.23,
0.22,
0.15,
0.03,
0.55,
0.29,
0.87,
0.55,
0.97,
0.21,
0.15,
0.23,
0.... |
CNC1CCN(c2ccccc2)C1c1cn(C)cn1 | [
15,
18,
26,
27,
28,
29,
30,
32,
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,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
... | [
0.02,
0.01,
0,
0.05,
0.16,
0.02,
0.2,
0,
0.04,
0.08,
0.28,
0.14,
0.36,
0.9,
0.4,
0.52,
0.07,
0.22,
0.41,
0.25,
0.22,
0.35,
0.31,
0.47,
0.52,
0.23,
0.06,
0.05,
0.09,
0.29,
0.18,
0.44,
0.18,
0.31,
0.4,
0.43,
0.64,
0.45,
0.13,
0.09,
0.21,
... |
CCCCC(CC)c1ncc(C(=O)OCC)[nH]1 | [
27,
29,
30,
33,
34,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
63,
64,
65,
66,
67,
68,
69,
70,
71,
73,
77,
78,
79,
80,
81,
82,
83,
84,
91,
92,
93,
94,
95,
96,
97,
98,
106,
107,
10... | [
0.07,
0.18,
0.06,
0.01,
0.04,
0.03,
0.11,
0.33,
0.15,
0.46,
0.29,
0.3,
0.14,
0.08,
0.03,
0.06,
0.17,
0.25,
0.31,
0.3,
0.31,
0.17,
0.19,
0.02,
0.03,
0.08,
0.19,
0.22,
0.21,
0.2,
0.21,
0.17,
0.11,
0,
0.07,
0.08,
0.23,
0.26,
0.34,
0.25,
0.... |
CCC(=O)NC(C)C(=O)N1CCC(CN)C1 | [
14,
15,
16,
17,
18,
26,
27,
28,
29,
30,
31,
32,
35,
36,
37,
38,
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,
75,
77,
78,
79,
80,
81,
82,
83,
... | [
0.01,
0.07,
0.01,
0.03,
0.06,
0.02,
0.08,
0.22,
0.13,
0.36,
0.07,
0.03,
0,
0.07,
0.02,
0.05,
0.22,
0.14,
0.53,
0.62,
0.49,
1,
0.16,
0.11,
0.01,
0.06,
0.08,
0.18,
0.26,
0.48,
0.52,
0.57,
0.34,
0.13,
0.06,
0.02,
0.01,
0.22,
0.41,
0.36,
0.... |
CCCCN(C1CCOC1)C1CC2CC2C1 | [
27,
29,
30,
39,
40,
41,
42,
43,
44,
45,
46,
47,
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,
85,
86,
87,
88,
89,
90,
91,
... | [
0.06,
0.09,
0.08,
0.2,
0.08,
0.46,
0.38,
0.54,
0.58,
0.16,
0.04,
0.01,
0,
0.04,
0.13,
0.07,
0.22,
0.18,
0.29,
0.3,
0.43,
0.52,
0.15,
0.06,
0.01,
0.05,
0.02,
0.24,
0.16,
0.29,
0.22,
0.11,
0.41,
0.19,
0.24,
0.12,
0.1,
0.03,
0.27,
0.18,
0.... |
CC(CCO)CC1CCOCCC1C | [
19,
27,
29,
31,
39,
40,
41,
42,
43,
44,
45,
46,
51,
52,
53,
54,
55,
56,
57,
58,
61,
65,
66,
67,
68,
69,
70,
71,
72,
77,
79,
80,
81,
82,
83,
84,
85,
86,
87,
89,
93,
94,
95,
96,
97,
98,
99,
100,
109,
110,
111,
112,
... | [
0.01,
0.04,
0.07,
0.1,
0.2,
0.04,
0.69,
0.18,
0.57,
0.05,
0.43,
0.01,
0.04,
0.01,
0.21,
0.17,
1,
0.53,
0.45,
0.09,
0,
0.07,
0.02,
0.41,
0.25,
0.75,
0.4,
0.3,
0.04,
0.12,
0.18,
0.03,
0.39,
0.28,
0.49,
0.31,
0.08,
0.03,
0.02,
0.05,
0.07,
... |
Cc1ccc(CC(O)C2CCCC2C)cc1 | [
27,
29,
31,
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,
74,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
... | [
0.2,
0.16,
0.03,
0.02,
0.32,
0.14,
0.48,
0.09,
0.37,
0.07,
0.09,
0.06,
0.22,
0.11,
0.27,
0.1,
0.45,
0.14,
0.24,
0.1,
0.2,
0.06,
0.32,
0.12,
0.47,
0.2,
0.27,
0.07,
0.16,
0.04,
0.04,
0.47,
0.28,
0.52,
0.23,
0.44,
0.23,
0.24,
0.1,
0.06,
0.... |
CCC(C)CC(=O)c1cn(CC)nc1C | [
15,
26,
27,
28,
29,
32,
33,
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,
77,
80,
81,
82,
83,
85,
108,
109,
110,
111,
123,
124,
125,
137,
138,
1... | [
0.03,
0.05,
0.4,
0.16,
0.46,
0.07,
0.03,
0.07,
0.14,
0.76,
0.37,
0.9,
0.77,
0.67,
0.18,
0.22,
0.12,
0.3,
0.34,
0.48,
0.33,
0.67,
0.37,
0.43,
0.09,
0.02,
0.04,
0.17,
0.13,
0.2,
0.32,
0.31,
0.3,
0.43,
0.23,
0.06,
0.08,
0.04,
0.37,
0.11,
0... |
CC(C)C1(C(=O)NCC2CCNC23CCC3)CC1 | [
33,
34,
36,
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,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
... | [
0.01,
0.01,
0.07,
0.03,
0.39,
0.28,
1,
0.56,
0.77,
0.72,
0.25,
0.13,
0.02,
0.03,
0.08,
0.26,
0.21,
0.6,
0.43,
0.91,
0.75,
0.43,
0.12,
0.21,
0.14,
0.05,
0.05,
0.06,
0.33,
0.27,
0.7,
0.37,
0.47,
0.15,
0.17,
0.22,
0.06,
0.5,
0.22,
0.77,
0.... |
CCCc1c(N)ncnc1NC1CC1C1CCC1 | [
27,
28,
34,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
60,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
77,
78,
79,
80,
81,
82,
83,
84,
86,
90,
91,
92,
93,
94,
95,
96,
97,
98,
102,
103... | [
0.01,
0.06,
0.01,
0.33,
0.22,
1,
0.56,
0.78,
0.72,
0.28,
0.08,
0.08,
0.27,
0.37,
0.71,
0.56,
0.87,
0.65,
0.34,
0.12,
0.1,
0.15,
0.09,
0.51,
0.54,
0.8,
0.47,
0.38,
0.59,
0.11,
0,
0.13,
0.05,
0.44,
0.28,
0.69,
0.57,
0.72,
0.4,
0.28,
0.17,... |
FC1(F)CCC2C(CN(CC3CCCN3)C3CC3)C21 | [
27,
28,
29,
30,
39,
41,
42,
44,
53,
54,
55,
56,
57,
58,
65,
66,
67,
68,
69,
70,
71,
72,
77,
79,
80,
81,
82,
84,
86,
89,
90,
91,
92,
93,
94,
95,
96,
98,
102,
103,
105,
106,
107,
108,
109,
110,
115,
116,
117,
118,
119,... | [
0.06,
0.13,
0.05,
0.35,
0.07,
0.06,
0.01,
0.04,
0.15,
0.13,
0.26,
0.3,
0,
0.01,
0.13,
0.04,
0.45,
0.43,
0.33,
1,
0.03,
0.04,
0.17,
0.28,
0.29,
0.13,
0.47,
0.06,
0.11,
0.05,
0.01,
0.3,
0.02,
0.14,
0.03,
0.16,
0.44,
0.17,
0.06,
0.11,
0.24... |
CN(Cc1cnc(CN)nc1)CC1CC2CCC1C2 | [
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,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
76,
77,
78,
79,
80,
81,
82,
83,
84,
... | [
0.11,
0.15,
0.09,
0.31,
0.02,
0.03,
0.04,
0.08,
0.14,
0.48,
0.29,
1,
0.7,
0.93,
0.86,
0.41,
0.16,
0.02,
0.04,
0.03,
0.19,
0.29,
0.35,
0.57,
0.39,
0.46,
0.33,
0.09,
0.12,
0.08,
0.2,
0.03,
0.06,
0.14,
0.15,
0.52,
0.51,
0.74,
0.35,
0.27,
0... |
CCNC(C(O)C(C)COC)C1C2CCCCC21 | [
18,
25,
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,
76,
77,
78,
79,
80,
81,
82,
83,
84,
... | [
0,
0,
0.04,
0.1,
0.12,
0.26,
0.07,
0.05,
0.22,
0.12,
0.72,
0.58,
0.42,
0.52,
1,
0.24,
0.06,
0.02,
0.08,
0.15,
0.15,
0.35,
0.27,
0.52,
0.46,
0.41,
0.92,
0.46,
0.27,
0.15,
0.03,
0.13,
0.1,
0.3,
0.21,
0.55,
0.24,
0.34,
0.46,
0.46,
0.77,
... |
CC(C)Cc1ccc(C2(N)CC3(CSC3)C2)cc1 | [
14,
15,
16,
17,
18,
25,
26,
27,
28,
29,
30,
31,
33,
34,
36,
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,
... | [
0.01,
0.04,
0,
0.01,
0,
0,
0.06,
0.23,
0.15,
0.2,
0.22,
0.02,
0.05,
0.05,
0.12,
0.06,
0.13,
0.42,
0.25,
0.74,
0.32,
1,
0.53,
0.22,
0.07,
0.01,
0.06,
0.15,
0.29,
0.15,
0.27,
0.14,
0.38,
0.22,
0.44,
0.18,
0.08,
0.19,
0.08,
0.12,
0.22,
0... |
CC1CCC1(N)CC1Cc2ccccc2C1 | [
15,
25,
26,
27,
28,
29,
30,
31,
32,
34,
35,
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,
... | [
0.03,
0.01,
0.06,
0.26,
0.13,
0.25,
0.13,
0.01,
0.01,
0,
0.02,
0.05,
0.08,
0.14,
0.53,
0.25,
0.57,
0.24,
0.37,
0.14,
0.08,
0.02,
0.03,
0.25,
0.41,
0.31,
0.45,
0.22,
0.5,
0.17,
0.18,
0.05,
0.05,
0.01,
0.06,
0.17,
0.34,
0.23,
0.47,
0.24,
... |
CCOc1ccc(NCCOc2ccc(C(C)C)cc2)cc1 | [
33,
34,
37,
38,
39,
40,
41,
42,
43,
44,
50,
51,
52,
53,
55,
62,
63,
64,
65,
66,
67,
76,
77,
78,
79,
80,
81,
89,
90,
91,
92,
93,
94,
95,
102,
103,
104,
105,
106,
107,
108,
109,
117,
118,
119,
120,
121,
122,
123,
131,
... | [
0.08,
0.02,
0.01,
0.12,
0.47,
0.26,
0.33,
0.02,
0.17,
0.11,
0.15,
0.25,
0.16,
0.2,
0.24,
0.03,
0.25,
0.33,
0.62,
0.31,
0.05,
0.1,
0.62,
0.32,
0.39,
0.14,
0.05,
0.1,
0.24,
0.53,
0.47,
0.53,
0.18,
0.1,
0.11,
0.27,
0.32,
0.62,
0.56,
0.55,
... |
CCn1nncc1C=NOC(C(=O)O)C1CC1 | [
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,
68,
69,
70,
71,
72,
73,
74,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
91,
92,
93,
94,
... | [
0.08,
0.07,
0.03,
0.09,
0.19,
0.56,
0.34,
1,
0.55,
0.45,
0.39,
0.63,
0.13,
0.04,
0.17,
0.28,
0.34,
0.54,
0.37,
0.82,
0.31,
0.18,
0.12,
0.2,
0.12,
0,
0.06,
0.13,
0.19,
0.27,
0.31,
0.21,
0.39,
0.44,
0.37,
0.12,
0.16,
0.18,
0.1,
0.09,
0.13... |
CCNC(c1cn(C)nc1C(C)C)c1nc(C)oc1C | [
15,
18,
27,
28,
30,
33,
34,
36,
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,
84,
85,
... | [
0.01,
0,
0.03,
0.02,
0.02,
0.02,
0,
0.02,
0.03,
0.23,
0.19,
0.46,
0.32,
1,
0.44,
0.18,
0.01,
0.01,
0.03,
0.15,
0.21,
0.33,
0.17,
0.2,
0.1,
0.11,
0.1,
0.08,
0,
0.01,
0.09,
0.08,
0.16,
0.13,
0.2,
0.17,
0.14,
0.19,
0.21,
0.19,
0.11,
0.02... |
CCNC(c1ncnc2ncccc12)C(SC)C1CC1 | [
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,
86,
87,
88,
89,
90,
... | [
0.01,
0.1,
0.6,
0.31,
1,
0.58,
0.55,
0.6,
0.48,
0.33,
0.2,
0.01,
0.25,
0.36,
0.26,
0.43,
0.33,
0.68,
0.3,
0.33,
0.3,
0.37,
0.18,
0.17,
0.17,
0.3,
0.26,
0.31,
0.23,
0.7,
0.65,
0.38,
0.9,
0.37,
0.82,
0.21,
0.37,
0.45,
0.3,
0.35,
0.3,
0.... |
CCC12COC(C(=O)c3ccc(Cl)c(C)c3)(C1)C2 | [
26,
27,
29,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
49,
50,
51,
52,
53,
54,
55,
56,
57,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
85,
86,
87,
89,
90,
91,
92,
93,
94,
95,
96,
... | [
0.06,
0.25,
0.09,
0.03,
0,
0.18,
0.76,
0.39,
0.85,
0.34,
0.9,
0.2,
0.07,
0.03,
0.36,
0.68,
0.32,
0.52,
0.16,
0.72,
0.21,
0.22,
0.28,
0.54,
0.02,
0.5,
0.3,
0.55,
0.38,
0.63,
0.01,
0.04,
0.2,
0.18,
0.37,
0.29,
0.97,
0.55,
0.55,
0.08,
0.28... |
COCC1CC(O)C(NC(C2CCC2)C2CC2)C1 | [
27,
28,
29,
30,
31,
33,
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,
77,
78,
79,
80,
81,
82,
83,
84,
85,
87,
88,
89,
91,
92,
93,
... | [
0.1,
0.08,
0.16,
0.07,
0.1,
0.03,
0.01,
0.27,
0.09,
0.58,
0.17,
0.57,
0.25,
1,
0.12,
0.03,
0.07,
0.08,
0.06,
0.28,
0.19,
0.47,
0.18,
0.45,
0.01,
0.11,
0.04,
0.01,
0.15,
0.12,
0.65,
0.31,
0.47,
0.26,
0.36,
0.1,
0.16,
0.04,
0.32,
0.12,
0.... |
CC(C)(C)C=CC(=O)NC1(C#N)CCCC1 | [
26,
27,
28,
29,
30,
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,
75,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
91,
92,
93,
94,
95,
... | [
0.1,
0.3,
0.13,
0.32,
0.07,
0.03,
0.44,
0.21,
0.92,
0.33,
0.45,
0.24,
0.14,
0.1,
0.09,
0.23,
0.17,
0.45,
0.38,
0.89,
0.55,
1,
0.28,
0.01,
0.06,
0.04,
0.28,
0.26,
0.66,
0.39,
0.49,
0.13,
0.05,
0.05,
0.04,
0.05,
0.01,
0.29,
0.18,
0.44,
0.... |
CC1CC(C)C(C(=O)N2CCC2C2CCC2)CN1 | [
29,
39,
40,
41,
42,
43,
44,
51,
53,
54,
55,
56,
57,
58,
67,
68,
69,
70,
71,
77,
79,
80,
81,
82,
83,
84,
85,
91,
94,
95,
96,
107,
108,
109,
110,
111,
112,
113,
124,
125,
126,
127,
138,
140,
151,
152,
164,
179,
180,
191,... | [
0.04,
0.16,
0.02,
0.63,
0.44,
0.45,
0.53,
0.01,
0.26,
0.33,
0.64,
0.74,
0.55,
0.08,
0.59,
0.61,
0.48,
0.34,
0.1,
0.09,
0.2,
0.08,
0.34,
0.23,
0.17,
0.08,
0.11,
0.01,
0.21,
0.2,
0.51,
0.05,
0.32,
0.07,
0.73,
0.6,
0.44,
0.02,
1,
0.33,
0.0... |
NC(C(=O)Nc1ccc(-n2nccn2)cc1)C1CC1 | [
27,
28,
29,
33,
34,
36,
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,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
89,
90,
91,
92,
93,
94,
95,
96,
97,
... | [
0.01,
0.02,
0.05,
0.04,
0.01,
0.02,
0.04,
0.15,
0.42,
0.22,
0.5,
0.1,
0.17,
0.2,
0.04,
0.11,
0.25,
0.34,
0.33,
0.24,
0.21,
0.19,
0.09,
0.06,
0.26,
0.26,
0.24,
0.16,
0.18,
0.15,
0.37,
0.1,
0.04,
0,
0.07,
0.14,
0.26,
0.2,
0.21,
0.33,
0.12... |
CCN(Cc1ccsc1)C(C)(CN)C1CC1C | [
12,
14,
15,
16,
17,
18,
25,
26,
27,
28,
29,
30,
31,
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,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
... | [
0.01,
0.01,
0.17,
0.02,
0.01,
0.08,
0.01,
0.17,
0.45,
0.43,
0.46,
1,
0.12,
0.11,
0.01,
0.04,
0.03,
0.03,
0.09,
0.16,
0.61,
0.28,
0.8,
0.81,
0.57,
0.6,
0.48,
0.13,
0.09,
0.17,
0.26,
0.16,
0.35,
0.26,
0.63,
0.69,
0.46,
0.7,
0.31,
0.18,
0.... |
Cc1cccc(Cl)c1COC(=O)C1COCCO1 | [
26,
27,
29,
31,
33,
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,
81,
84,
85,
86,
87,
88,
... | [
0.01,
0.08,
0.14,
0.07,
0.01,
0.03,
0.1,
0.02,
0.12,
0.3,
0.12,
0.28,
0.25,
1,
0.32,
0.5,
0.1,
0.18,
0.32,
0.14,
0.19,
0.08,
0.15,
0.01,
0.17,
0.42,
0.14,
0.13,
0.17,
0.15,
0.28,
0.17,
0.29,
0.12,
0.13,
0.05,
0.02,
0.06,
0.38,
0.14,
0.1... |
COc1ncc(Cl)cc1C(O)C1CCCOC1 | [
26,
27,
28,
29,
30,
31,
33,
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,
... | [
0.06,
0.16,
0.07,
0.25,
0.1,
0.25,
0.1,
0.04,
0.12,
0.48,
0.18,
0.93,
0.42,
0.79,
0.44,
0.73,
0.26,
0.13,
0.16,
0.36,
0.52,
0.32,
0.64,
0.37,
0.84,
0.36,
0.59,
0.22,
0.46,
0.24,
0.34,
0.33,
0.46,
0.12,
0.41,
0.19,
0.39,
0.35,
0.29,
0.19,
... |
Cc1nc(CN2CCNC(=O)C2C(C)(C)C)n(C)n1 | [
15,
30,
36,
39,
40,
41,
42,
43,
44,
45,
49,
51,
52,
53,
54,
55,
56,
57,
58,
59,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
76,
78,
79,
80,
81,
82,
83,
84,
85,
86,
89,
93,
95,
96,
97,
98,
99,
107,
109,
110,
1... | [
0.01,
0.01,
0.03,
0.28,
0.18,
0.76,
1,
0.41,
0.28,
0.11,
0.01,
0.11,
0.08,
0.24,
0.39,
0.53,
0.92,
0.52,
0.25,
0.13,
0.01,
0.01,
0.06,
0.12,
0.12,
0.15,
0.31,
0.58,
0.62,
0.16,
0.25,
0.19,
0.07,
0.01,
0.09,
0.17,
0.22,
0.41,
0.47,
0.34,
... |
Cc1ccc(N)cc1NCC1CCCC(C)C1 | [
27,
28,
29,
30,
33,
34,
36,
38,
39,
40,
41,
42,
43,
44,
49,
50,
51,
52,
53,
54,
55,
56,
57,
63,
64,
65,
66,
67,
68,
69,
70,
76,
77,
78,
79,
80,
81,
82,
83,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
102,
103,
10... | [
0.08,
0.01,
0.07,
0.01,
0.03,
0.01,
0.01,
0.01,
0.32,
0.15,
0.65,
0.19,
0.42,
0.24,
0.01,
0.11,
0.21,
0.18,
0.35,
0.21,
0.55,
0.05,
0.07,
0.1,
0.08,
0.35,
0.18,
0.45,
0.25,
0.17,
0.12,
0.03,
0.4,
0.24,
0.33,
0.29,
0.31,
0.2,
0.16,
0.11,
... |
CC1(CC(O)C(N)C2CC3CC3C2)CC1(F)F | [
33,
34,
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,
86,
87,
88,
89,
90,
... | [
0.04,
0,
0.23,
0.13,
0.75,
0.76,
0.97,
1,
0.23,
0.1,
0.03,
0.01,
0.07,
0.23,
0.17,
0.37,
0.28,
0.62,
0.45,
0.26,
0.2,
0.39,
0.28,
0.19,
0.01,
0.07,
0.07,
0.25,
0.14,
0.5,
0.36,
0.48,
0.43,
0.25,
0.23,
0.09,
0.11,
0.07,
0.05,
0.38,
0.18,... |
CCCNC(CCCCC(F)F)C(N)CC | [
15,
17,
18,
27,
28,
29,
30,
33,
39,
40,
41,
42,
43,
44,
45,
46,
47,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
62,
63,
64,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
79,
80,
81,
82,
84,
86,
89,
90,
91,
93,
96,
... | [
0.02,
0.01,
0.07,
0.02,
0.17,
0.19,
0.79,
0.03,
0.2,
0.1,
0.8,
0.61,
0.41,
1,
0.13,
0.09,
0.03,
0.05,
0.04,
0.07,
0.09,
0.2,
0.33,
0.67,
0.35,
0.34,
0.12,
0.07,
0.03,
0.08,
0.06,
0.18,
0.08,
0.29,
0.4,
0.17,
0.89,
0.32,
0.24,
0.07,
0.01... |
CCCc1cccc(C(NC)C2CC2C2CCC2)c1 | [
27,
28,
29,
30,
38,
39,
40,
41,
42,
43,
44,
50,
51,
52,
53,
54,
55,
56,
57,
58,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
76,
77,
78,
79,
80,
81,
82,
84,
85,
89,
90,
91,
92,
94,
104,
105,
106,
107,
108,
115,
116,
117... | [
0.08,
0.03,
0.07,
0.04,
0.03,
0.16,
0.1,
0.36,
0.13,
0.16,
0.22,
0.01,
0.11,
0.12,
0.24,
0.07,
0.43,
0.17,
0.09,
0.18,
0.11,
0.05,
0.25,
0.15,
0.39,
0.11,
0.25,
0.2,
0.13,
0.16,
0.01,
0.26,
0.21,
0.33,
0.14,
0.14,
0.09,
0.28,
0.02,
0.13,
... |
Cc1cc(C)cc(-c2noc(C3C4CCNCC43)n2)c1 | [
30,
33,
34,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
59,
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,
92,
... | [
0.01,
0.06,
0.04,
0.06,
0.06,
0.12,
0.55,
0.32,
0.59,
0.59,
0.38,
0.45,
0.13,
0.2,
0.4,
0.37,
0.57,
0.45,
0.77,
0.46,
0.22,
0.04,
0.03,
0.12,
0.36,
0.26,
0.53,
0.4,
0.47,
0.57,
0.25,
0.17,
0.09,
0.04,
0.02,
0.16,
0.11,
0.62,
0.38,
0.58,
... |
NC1(C(=O)CCCC2CC2(F)F)CCCC12CC2 | [
25,
26,
27,
28,
29,
30,
31,
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,
... | [
0.01,
0.11,
0.37,
0.25,
0.35,
0.21,
0.21,
0.07,
0.02,
0.04,
0.08,
0.08,
0.17,
0.63,
0.35,
1,
0.48,
0.56,
0.42,
0.31,
0.18,
0.06,
0.02,
0.03,
0.18,
0.3,
0.27,
0.53,
0.44,
0.9,
0.43,
0.34,
0.24,
0.25,
0.24,
0.12,
0.08,
0.16,
0.12,
0.37,
0... |
CNCC1(N(C)CC2CC2COC)CCCCC1 | [
27,
28,
29,
30,
31,
39,
41,
42,
43,
44,
45,
46,
47,
50,
51,
52,
53,
54,
55,
56,
57,
58,
60,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
88,
89,
90,
91,
92,
93,
94,
... | [
0.02,
0.09,
0.12,
0.26,
0.13,
0.11,
0.45,
0.64,
0.26,
0.75,
0.52,
0.14,
0.11,
0.05,
0.13,
0.14,
0.17,
0.2,
0.39,
0.39,
0.27,
1,
0.07,
0.08,
0.02,
0.15,
0.12,
0.55,
0.38,
0.22,
0.22,
0.08,
0.14,
0.17,
0.13,
0.02,
0.26,
0.16,
0.33,
0.29,
... |
FC(F)(F)CCCN1CC(CC2CC2)C1 | [
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,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
74,
75,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
... | [
0.07,
0.01,
0.02,
0.05,
0.08,
0.39,
0.18,
0.98,
1,
0.91,
0.69,
0.3,
0.08,
0.1,
0.01,
0.07,
0.15,
0.22,
0.16,
0.38,
0.36,
0.86,
0.65,
0.75,
0.44,
0.13,
0.14,
0.09,
0.04,
0.07,
0.12,
0.22,
0.12,
0.38,
0.44,
0.54,
0.51,
0.27,
0.04,
0.08,
0... |
Cc1cc(C)c(CNC(=O)c2ccnc3ccncc23)cn1 | [
27,
33,
37,
38,
39,
40,
41,
42,
43,
44,
45,
49,
50,
51,
52,
53,
54,
55,
56,
61,
62,
63,
64,
65,
66,
67,
68,
69,
74,
75,
76,
77,
78,
79,
80,
81,
87,
88,
89,
90,
91,
92,
93,
94,
96,
101,
102,
103,
104,
105,
106,
107,... | [
0.03,
0.01,
0.09,
0.18,
0.71,
0.31,
0.45,
0.29,
0.13,
0.21,
0.06,
0.01,
0.3,
0.48,
0.58,
0.62,
0.16,
0.15,
0.05,
0.06,
0.2,
0.33,
0.29,
0.65,
0.39,
0.19,
0.12,
0.04,
0.14,
0.23,
0.26,
0.37,
0.3,
0.4,
0.53,
0.14,
0.02,
0.16,
0.14,
0.11,
... |
Cc1cc(F)cc(C(O)C2CNCCC2C)c1 | [
27,
28,
30,
33,
36,
38,
39,
40,
41,
42,
43,
44,
45,
47,
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,
82,
83,
84,
85,
86,
88,
89,
... | [
0.01,
0.04,
0.01,
0.01,
0.03,
0.06,
0.32,
0.15,
0.6,
0.63,
1,
0.33,
0.14,
0.02,
0.05,
0.17,
0.28,
0.14,
0.34,
0.24,
0.51,
0.59,
0.43,
0.12,
0.03,
0.03,
0.12,
0.2,
0.1,
0.29,
0.18,
0.36,
0.39,
0.3,
0.46,
0.25,
0.09,
0.06,
0.11,
0.14,
0.0... |
CCCC1CCC(CN2CCC3C(N)CC32)CC1 | [
29,
30,
39,
41,
42,
43,
44,
45,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
64,
65,
66,
67,
68,
69,
70,
71,
72,
75,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
105,
106,
107,
108,
... | [
0.05,
0.11,
0.07,
0.5,
0.17,
0.25,
0.61,
0.15,
0.07,
0.08,
0.34,
0.3,
0.88,
1,
0.43,
0.23,
0.08,
0.02,
0.02,
0.23,
0.05,
0.52,
0.25,
0.34,
0.69,
0.22,
0.06,
0.01,
0.26,
0.05,
0.47,
0.32,
0.4,
0.62,
0.22,
0.36,
0.15,
0.04,
0.52,
0.05,
0.... |
CC1CNCC1C(=O)N1CC2CC2C1C(=O)O | [
27,
28,
29,
30,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
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,
... | [
0.02,
0.07,
0.02,
0.17,
0.04,
0.01,
0.06,
0.46,
0.25,
1,
0.75,
0.75,
0.68,
0.16,
0.06,
0.01,
0.17,
0.22,
0.17,
0.45,
0.58,
0.93,
0.74,
0.53,
0.19,
0.08,
0.03,
0.06,
0.04,
0.32,
0.38,
0.88,
0.82,
0.84,
0.58,
0.4,
0.17,
0.35,
0.19,
0.14,
... |
O=C(Nc1nc(O)n[nH]1)C1CCC12CCC2 | [
33,
34,
36,
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,
75,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
91,
95,
96,
97,
98,
99,
100,... | [
0.07,
0.01,
0.02,
0.11,
0.24,
0.83,
0.43,
1,
0.5,
0.43,
0.25,
0.07,
0.2,
0.3,
0.46,
0.85,
0.6,
0.61,
0.25,
0.32,
0.21,
0.2,
0.09,
0.09,
0.05,
0.15,
0.02,
0.2,
0.19,
0.66,
0.41,
0.4,
0.19,
0.11,
0.03,
0.22,
0.04,
0.45,
0.36,
0.87,
0.22,
... |
COc1cnc(CN(C)CC2CC(C)(C)CN2)nc1 | [
15,
29,
33,
38,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
65,
66,
67,
68,
69,
70,
71,
72,
78,
79,
80,
81,
82,
83,
84,
85,
86,
92,
94,
95,
96,
97,
98,
105,
106,
107,
108,
109,
110,
111,
112... | [
0.03,
0.04,
0.01,
0.07,
0.26,
0.18,
0.65,
1,
0.25,
0.26,
0.04,
0.05,
0.03,
0.04,
0.03,
0.26,
0.11,
0.82,
0.45,
0.44,
0.53,
0.18,
0.12,
0.25,
0.37,
0.7,
0.4,
0.37,
0.87,
0.11,
0.29,
0.11,
0.4,
0.5,
0.32,
0.33,
0.12,
0.05,
0.13,
0.18,
0.1... |
CC1CC(O)CN(C(=O)CCc2cc[nH]n2)C1 | [
12,
33,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
63,
64,
65,
66,
67,
68,
69,
70,
71,
73,
77,
78,
79,
80,
81,
82,
83,
85,
86,
87,
91,
92,
93,
94,
95,
96,
97,
98,
105,
106,
10... | [
0,
0.01,
0.01,
0.4,
0.15,
1,
0.84,
0.57,
0.27,
0.37,
0.09,
0.03,
0.03,
0.12,
0.19,
0.21,
0.33,
0.49,
0.8,
0.86,
0.79,
0.34,
0.16,
0.09,
0.26,
0.24,
0.39,
0.55,
0.46,
0.14,
0.16,
0.12,
0.17,
0.17,
0.22,
0.38,
0.32,
0.4,
0.18,
0.11,
0.03,... |
CCc1ccc(-n2nc(-n3cnc4ccccc43)cc2N)cc1 | [
26,
27,
28,
29,
33,
34,
36,
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,
71,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
... | [
0.02,
0.1,
0.07,
0.04,
0.04,
0.02,
0.04,
0.03,
0.08,
0.26,
0.13,
0.19,
0.13,
0.16,
0.08,
0.04,
0.17,
0.31,
0.24,
0.19,
0.12,
0.14,
0.02,
0.07,
0,
0.09,
0.28,
0.25,
0.26,
0.13,
0.07,
0.01,
0.05,
0.03,
0.01,
0.05,
0.13,
0.23,
0.46,
0.28,
... |
CC(C)n1nccc1CN1CC2CC(=O)CC(C2)C1 | [
33,
34,
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,
74,
75,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
91,
92,
93,
94,
95,
96,
97,
98,
... | [
0,
0,
0.03,
0.05,
0.43,
0.19,
0.65,
0.58,
0.43,
0.27,
0.12,
0.05,
0.16,
0.16,
0.32,
0.27,
0.49,
0.38,
0.23,
0.11,
0.1,
0.03,
0.03,
0.05,
0.17,
0.18,
0.4,
0.44,
0.36,
0.19,
0.09,
0.16,
0.21,
0.03,
0.07,
0.16,
0.12,
0.25,
0.18,
0.3,
0.29,... |
O=C(c1ccc(CC2CC2)s1)C1COC1 | [
26,
27,
28,
29,
31,
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,
... | [
0.03,
0.18,
0.04,
0.16,
0.02,
0.03,
0.09,
0.52,
0.18,
0.76,
0.17,
0.36,
0.24,
0.54,
0.01,
0.13,
0.05,
0.17,
0.32,
0.1,
0.42,
0.27,
0.68,
0.27,
0.48,
0.29,
0.21,
0.1,
0.08,
0.08,
0.21,
0.04,
0.26,
0.11,
0.43,
0.38,
0.73,
0.34,
0.34,
0.17,
... |
COCC(CN)N(C)C(C)C1CCCC(C)C1 | [
18,
27,
28,
29,
30,
31,
32,
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,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
91,
93,
94,
95,
96,
... | [
0.03,
0.07,
0.06,
0.08,
0.3,
0.06,
0,
0.25,
0.06,
0.63,
0.52,
0.52,
0.73,
0.43,
0.1,
0.07,
0.09,
0.1,
0.28,
0.14,
0.6,
0.51,
0.29,
0.02,
0.02,
0.02,
0.05,
0.22,
0.15,
0.43,
0.3,
0.45,
0.51,
0.33,
1,
0.27,
0.04,
0.01,
0.18,
0.05,
0.18,
... |
CNC(CC1CC2CCC1CC2)C1CC2(CC2)C1 | [
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,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
89,
91,
92,
... | [
0.08,
0.05,
0.11,
0.06,
0,
0.04,
0.38,
0.15,
0.69,
0.5,
0.36,
0.54,
0.17,
0.06,
0.01,
0.07,
0.26,
0.11,
0.41,
0.21,
0.53,
0.29,
0.32,
0.34,
0.2,
0.06,
0.08,
0.01,
0.35,
0.29,
0.82,
0.23,
0.37,
0.32,
0.09,
0.01,
0.08,
0.05,
0.01,
0.56,
0... |
Cc1cc[nH]c(=N)c1C(N)C(O)C1CC12CC2 | [
17,
28,
30,
33,
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,
... | [
0.02,
0.05,
0.04,
0.04,
0.02,
0.02,
0.08,
0.45,
0.24,
0.76,
0.34,
0.73,
0.31,
0.35,
0.09,
0.03,
0.11,
0.21,
0.39,
0.45,
0.7,
0.42,
0.51,
0.35,
0.36,
0.18,
0.2,
0.11,
0.01,
0.04,
0.25,
0.15,
0.45,
0.45,
0.6,
0.29,
0.43,
0.33,
0.32,
0.19,
... |
CCC1CN2CCCC2CN1C1CCCC1N | [
27,
28,
29,
30,
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,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
90,
91,
92,
93,
94,
95,
96,
97,
98,
... | [
0.1,
0.07,
0.11,
0.11,
0.01,
0.21,
0.06,
0.51,
0.35,
0.21,
0.36,
0.07,
0.02,
0.09,
0.07,
0.29,
0.37,
0.65,
0.59,
0.3,
0.21,
0.04,
0.07,
0,
0.13,
0.12,
0.4,
0.46,
0.58,
0.73,
0.34,
0.2,
0.05,
0.07,
0.14,
0.04,
0.17,
0.27,
0.3,
0.42,
0.42... |
CCCCC(NC1COCC1O)C(=O)O | [
27,
28,
29,
30,
31,
36,
38,
39,
40,
41,
42,
43,
44,
45,
46,
51,
53,
54,
55,
56,
57,
58,
59,
60,
67,
68,
69,
70,
71,
72,
73,
74,
75,
80,
81,
82,
83,
84,
85,
86,
87,
88,
96,
97,
98,
99,
100,
101,
105,
111,
112,
113,
... | [
0.09,
0.16,
0.17,
0.29,
0.16,
0.01,
0.01,
0.23,
0.13,
0.63,
0.38,
0.39,
0.6,
0.32,
0.06,
0.02,
0.15,
0.17,
0.39,
0.41,
0.58,
0.15,
0.09,
0.08,
0.08,
0.18,
0.31,
0.43,
0.18,
0.32,
0.27,
0.34,
0.04,
0.05,
0,
0.21,
0.23,
0.27,
0.27,
1,
0.3... |
COc1cccc(CNC2CC(C)CNC2C)c1 | [
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,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
75,
76,
77,
78,
79,
80,
82,
83,
84,
85,
86,
87,
89,
90,
91,
... | [
0.02,
0.04,
0.01,
0.02,
0.02,
0,
0.03,
0.18,
0.11,
0.32,
0.34,
0.21,
0.3,
0.06,
0.13,
0.21,
0.17,
0.16,
0.14,
0.21,
0.35,
0.21,
0.1,
0.03,
0.03,
0.07,
0.1,
0.21,
0.14,
0.27,
0.14,
0.12,
0.09,
0.09,
0.21,
0.15,
0.05,
0.04,
0.04,
0.07,
0.... |
O=C1NCCN1N=C1C=CC(Cl)O1 | [
14,
15,
16,
25,
26,
27,
28,
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,
70,
71,
72,
73,
74,
75,
76,
... | [
0.03,
0.01,
0,
0.02,
0.08,
0.02,
0.15,
0.3,
0.08,
0.01,
0.06,
0.03,
0.15,
0.28,
0.22,
0.44,
0.6,
0.5,
0.56,
0.93,
0.93,
0.74,
0.26,
0.12,
0.22,
0.16,
0.17,
0.33,
0.5,
0.5,
0.4,
0.44,
0.34,
0.76,
0.17,
0.3,
0.19,
0.25,
0.18,
0.13,
0.14,
... |
OCC1CCC(NCc2ccc(N3CCCC3)cc2)C1 | [
27,
28,
29,
30,
31,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
63,
64,
65,
66,
67,
68,
69,
70,
71,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
102,... | [
0.17,
0.22,
0.23,
0.21,
0.05,
0.35,
0.07,
0.52,
0.26,
0.18,
0.15,
0.08,
0.1,
0.2,
0.11,
0.39,
0.33,
0.55,
0.31,
0.12,
0.18,
0.05,
0.18,
0.11,
0.48,
0.21,
0.48,
0.25,
0.28,
0.43,
0.14,
0.04,
0.01,
0.49,
0.23,
0.41,
0.23,
0.38,
0.43,
0.16,
... |
CCCNC(C)c1ccc(OC)cc1OC | [
14,
15,
16,
17,
18,
26,
27,
28,
29,
30,
31,
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,
72,
76,
77,
78,
79,
80,
81,
83,
84,
86,
91,
92,
93,
94,
... | [
0,
0.24,
0.02,
0.03,
0.11,
0.03,
0.28,
0.2,
0.37,
0.23,
0.01,
0.07,
0.33,
0.14,
0.35,
0.37,
0.47,
0.5,
0.07,
0.06,
0.19,
0.17,
0.17,
0.01,
0.2,
0.13,
0.12,
0.03,
0.03,
0.06,
0.05,
0.15,
0.09,
0.34,
0.18,
0.13,
0.08,
0.26,
0.09,
0.3,
0.0... |
CC1CC1C(CO)Nc1cccc(F)c1 | [
26,
27,
28,
29,
31,
33,
34,
37,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
89,
91,
92,
93,
... | [
0.03,
0.23,
0.11,
0.2,
0.31,
0.06,
0,
0.05,
0.1,
0.42,
0.16,
0.6,
0.27,
0.41,
0.23,
0.13,
0.27,
0.3,
0.18,
0.19,
0.05,
0.48,
0.28,
0.49,
0.01,
0.11,
0.07,
0.17,
0.08,
0.1,
0.13,
0.22,
0.26,
0.56,
0.25,
0.2,
0.03,
0.16,
0.39,
0.13,
0.25,... |
C#CCCNC(CC)CNC(=O)c1ccc(C)c(C)c1 | [
27,
28,
33,
34,
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,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
86,
89,
90,
91,
92,
93,
94,
95,
96,
... | [
0,
0.03,
0.03,
0,
0.13,
0.07,
0.13,
0.11,
0.1,
0.22,
0.02,
0.08,
0.15,
0.1,
0.19,
0.08,
0.13,
0.2,
0.11,
0.12,
0,
0.06,
0.12,
0.06,
0.15,
0.06,
0.05,
0.09,
0.04,
0.18,
0.08,
0.25,
0,
0.1,
0.02,
0.07,
0.29,
0.15,
0.23,
0.11,
0.07,
0.08... |
CC1(C)CCCCN(c2nc(Cl)ncc2C2CC2)C1 | [
15,
26,
27,
28,
29,
33,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
49,
50,
51,
52,
53,
54,
55,
56,
57,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
89,
90,
91,
92,
93,
... | [
0.01,
0,
0.21,
0.12,
0.11,
0.03,
0.01,
0.14,
0.02,
0.1,
0.61,
0.37,
0.98,
0.76,
0.41,
0.15,
0.02,
0.01,
0.11,
0.25,
0.24,
0.46,
0.31,
0.7,
0.21,
0.22,
0.09,
0.25,
0.07,
0.29,
0.15,
0.49,
0.42,
0.6,
0.51,
0.13,
0.05,
0.09,
0.28,
0.31,
0.... |
CC1(C)CCC1(C(=O)O)N1CC2CC(O)C(O)C1C2 | [
17,
18,
26,
27,
28,
29,
31,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
63,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
77,
78,
79,
80,
81,
82,
83,
84,
86,
89,
91,
92,
93,
94,
95,
96,
... | [
0.01,
0,
0.04,
0.28,
0.14,
0.36,
0.17,
0.03,
0.39,
0.2,
1,
0.48,
0.82,
0.39,
0.23,
0.03,
0.16,
0.06,
0.39,
0.28,
0.93,
0.36,
0.75,
0.18,
0.14,
0.16,
0.03,
0.25,
0.21,
0.78,
0.22,
0.39,
0.15,
0.06,
0.07,
0.2,
0.05,
0.42,
0.22,
0.74,
0.46... |
COC1CC(C(O)CN2CCCCC2)CC1OC | [
30,
39,
41,
42,
43,
44,
45,
46,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
64,
65,
67,
68,
69,
70,
71,
72,
73,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
91,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
106,
107,
... | [
0.02,
0.03,
0.38,
0.31,
0.36,
0.13,
0.28,
0.01,
0.02,
0,
0.12,
0.07,
0.32,
0.24,
0.16,
0.36,
0.22,
0.07,
0.03,
0.05,
0.16,
0.18,
0.21,
0.29,
0.32,
0.07,
0.03,
0.07,
0.01,
0.14,
0.08,
0.18,
0.15,
0.12,
0.21,
0.06,
0.04,
0.05,
0.05,
0.04,
... |
CC(=O)N(C)Cc1ccccc1CNC(=O)CC1CCC1 | [
27,
28,
29,
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,
74,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
89,
90,
91,
92,
93,
94,
... | [
0.01,
0.02,
0.03,
0.2,
0.13,
0.06,
0.26,
0.23,
0.6,
0.41,
0.14,
0.07,
0.06,
0.14,
0.07,
0.11,
0.12,
0.26,
0.33,
0.18,
0.31,
0,
0.05,
0.08,
0.02,
0.25,
0.07,
0.18,
0.06,
0.25,
0.23,
0.18,
0.22,
0.15,
0.09,
0.03,
0.33,
0.25,
0.2,
0.04,
0.... |
OC1(c2ccc(F)cc2)C2CCCCC21 | [
15,
16,
17,
18,
26,
27,
28,
29,
30,
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,
85,
... | [
0.06,
0,
0.04,
0.07,
0.08,
0.38,
0.23,
0.39,
0.09,
0.01,
0.07,
0.19,
0.72,
0.33,
0.8,
0.46,
0.55,
0.24,
0.26,
0.34,
0.52,
0.25,
0.43,
0.11,
0.47,
0.23,
0.52,
0.02,
0.02,
0.06,
0.19,
0.32,
0.17,
0.34,
0.31,
0.53,
0.46,
0.25,
0.39,
0.12,
... |
CCCN(CC(O)CC(=N)N)C1CCCCCC1 | [
17,
18,
26,
27,
28,
29,
30,
31,
33,
34,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
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,
... | [
0.02,
0.01,
0.02,
0.17,
0.11,
0.2,
0.27,
0.03,
0.04,
0.02,
0.01,
0.04,
0.33,
0.15,
0.72,
0.43,
0.62,
1,
0.13,
0.08,
0.02,
0.03,
0.07,
0.16,
0.11,
0.21,
0.24,
0.61,
0.45,
0.31,
0.29,
0.11,
0.22,
0.08,
0.05,
0.09,
0.04,
0.16,
0.09,
0.27,
... |
CCc1ccc(C2CCN(C(=O)c3ccnc(C4CC4)c3)C2)cc1 | [
27,
29,
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,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
101,
102,
10... | [
0.03,
0.07,
0.01,
0,
0.32,
0.14,
0.4,
0.18,
0.26,
0.19,
0.04,
0.08,
0.21,
0.13,
0.24,
0.1,
0.36,
0.17,
0.15,
0.04,
0.05,
0.19,
0.09,
0.27,
0.15,
0.16,
0.04,
0.11,
0.09,
0,
0.03,
0.03,
0.33,
0.26,
0.34,
0.12,
0.16,
0.11,
0.11,
0.02,
0.22... |
CCCc1ccc(C(=O)NC(C)C23CCCCC2C3)s1 | [
18,
29,
30,
36,
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,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
89,
90,
... | [
0.02,
0.07,
0.1,
0.03,
0.01,
0.43,
0.23,
0.98,
0.48,
0.93,
0.81,
0.65,
0.14,
0.12,
0.07,
0.17,
0.15,
0.48,
0.26,
0.64,
0.39,
0.47,
0.39,
0.3,
0.16,
0.04,
0.12,
0.04,
0.46,
0.34,
0.88,
0.4,
0.61,
0.33,
0.37,
0.33,
0.2,
0.1,
0.02,
0.04,
0... |
COCC1CC1CC(N)C1(O)CCC2CC1C2 | [
26,
27,
28,
29,
30,
31,
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,
... | [
0.02,
0.26,
0.18,
0.3,
0.43,
0.21,
0.04,
0.02,
0.36,
0.09,
0.7,
0.36,
0.71,
0.76,
0.84,
0.15,
0.07,
0.14,
0.27,
0.16,
0.37,
0.23,
0.58,
0.41,
0.4,
0.43,
0.31,
0.07,
0.13,
0.1,
0.21,
0.12,
0.42,
0.32,
0.73,
0.3,
0.41,
0.36,
0.42,
0.27,
0... |
CCCC(OC)C(=O)NC1CCOC1(C)C | [
15,
17,
18,
27,
28,
29,
30,
31,
33,
39,
40,
41,
42,
43,
44,
45,
46,
53,
54,
55,
56,
57,
58,
59,
60,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
81,
82,
83,
84,
85,
86,
87,
88,
89,
94,
95,
96,
98,
99,
100,
101,
102,
1... | [
0.05,
0.01,
0.04,
0.07,
0.05,
0.09,
0.17,
0.1,
0.01,
0.25,
0.1,
0.45,
0.1,
1,
0.16,
0.21,
0.01,
0.17,
0.08,
0.29,
0.18,
0.25,
0.54,
0.35,
0.19,
0.01,
0.15,
0.13,
0.19,
0.19,
0.32,
0.35,
0.1,
0.1,
0.01,
0.22,
0.24,
0.3,
0.27,
0.17,
0.2,
... |
NC1CC2C(C1)C2C(O)CC1C2(CC2)C12CC2 | [
14,
15,
16,
17,
18,
25,
26,
27,
28,
29,
30,
31,
32,
33,
36,
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,
... | [
0.02,
0.02,
0.02,
0.03,
0.02,
0.01,
0.06,
0.2,
0.17,
0.23,
0.31,
0.16,
0.01,
0.02,
0.05,
0.03,
0.34,
0.17,
0.96,
0.82,
1,
0.75,
0.52,
0.19,
0.09,
0.05,
0.04,
0.12,
0.26,
0.22,
0.53,
0.36,
0.91,
0.64,
0.66,
0.48,
0.24,
0.24,
0.12,
0.05,
... |
CCC(c1ccccc1)C(N)c1cccc2ccoc12 | [
27,
28,
29,
30,
38,
39,
40,
41,
42,
43,
44,
50,
51,
52,
53,
54,
55,
56,
62,
63,
65,
66,
67,
70,
74,
75,
76,
77,
78,
79,
80,
89,
90,
91,
92,
93,
101,
102,
103,
104,
105,
106,
107,
114,
115,
116,
117,
118,
119,
120,
12... | [
0.21,
0.17,
0.16,
0.21,
0.02,
0.33,
0.17,
0.27,
0.05,
0.15,
0.14,
0.18,
0.3,
0.17,
0.21,
0.11,
0.2,
0.24,
0.05,
0.3,
0.36,
0.23,
0.13,
0.03,
0.2,
0.18,
0.04,
0.69,
0.36,
0.54,
0.12,
0.31,
0,
1,
0.27,
0.11,
0.02,
0.25,
0.38,
0.28,
0.17,
... |
C#CCC1CCCN1C(C)CC1CCCN1 | [
27,
28,
38,
39,
41,
52,
53,
54,
55,
56,
63,
65,
66,
67,
68,
69,
70,
77,
78,
79,
80,
81,
82,
84,
89,
90,
91,
94,
95,
96,
98,
103,
105,
106,
107,
108,
109,
110,
117,
118,
120,
122,
123,
124,
133,
134,
135,
136,
137,
138,... | [
0.21,
0.19,
0.02,
0.02,
0.07,
0.01,
0.11,
0.19,
0.3,
0.24,
0.01,
0.04,
0.03,
0.2,
0.32,
0,
0.98,
0.14,
0.14,
0.15,
0.29,
0.21,
0.25,
0.46,
0.06,
0.02,
0.03,
0.13,
0.29,
0.37,
0.02,
0.11,
0.05,
0.19,
0.1,
0.4,
0.08,
0.32,
0.14,
0.22,
0.0... |
O=C1Cc2cc(NCC3CC4COCC4O3)ccc2N1 | [
17,
26,
27,
28,
29,
30,
31,
33,
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,
... | [
0,
0.04,
0.2,
0.14,
0.24,
0.13,
0.14,
0.02,
0.07,
0.29,
0.16,
0.39,
0.2,
0.38,
0.33,
0.25,
0.05,
0.01,
0.12,
0.27,
0.23,
0.34,
0.13,
0.37,
0.22,
0.35,
0.18,
0.1,
0.06,
0.02,
0.07,
0.21,
0.14,
0.34,
0.19,
0.28,
0.14,
0.25,
0.18,
0.13,
0.... |
CN(c1cc(C(=N)N)cnn1)C1CC2CCCN(C2)C1 | [
34,
36,
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,
87,
88,
89,
90,
... | [
0,
0.02,
0.03,
0.31,
0.19,
0.67,
1,
0.85,
0.81,
0.19,
0.09,
0.1,
0.14,
0.28,
0.24,
0.37,
0.36,
0.57,
0.61,
0.53,
0.33,
0.1,
0.11,
0.04,
0.12,
0.17,
0.16,
0.27,
0.26,
0.37,
0.53,
0.35,
0.52,
0.52,
0.32,
0.15,
0.09,
0.14,
0.16,
0.38,
0.3,... |
Cc1oc(=NC2CC(C)(F)C2)[nH]c1C(=O)O | [
15,
17,
18,
26,
27,
28,
29,
30,
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,
68,
69,
70,
71,
72,
73,
74,
75,
77,
78,
79,
80,
... | [
0.05,
0.01,
0.02,
0.03,
0.1,
0.1,
0.12,
0.04,
0.08,
0.07,
0.03,
0,
0.02,
0.1,
0.4,
0.28,
0.49,
0.59,
1,
0.38,
0.26,
0.04,
0.01,
0.11,
0.26,
0.26,
0.37,
0.36,
0.54,
0.36,
0.32,
0.18,
0.15,
0.14,
0.04,
0.03,
0.11,
0.11,
0.21,
0.26,
0.41,
... |
COC(C)(CNC(=O)C(C)C1CC1)C1CC1 | [
17,
26,
27,
28,
29,
30,
31,
32,
38,
39,
40,
41,
42,
43,
44,
45,
46,
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,
85,
86,
... | [
0,
0.04,
0.19,
0.11,
0.28,
0.18,
0.09,
0.01,
0.04,
0.36,
0.14,
1,
0.23,
0.8,
0.33,
0.16,
0.05,
0.09,
0.15,
0.1,
0.34,
0.21,
0.67,
0.34,
0.56,
0.31,
0.2,
0.07,
0,
0.09,
0.04,
0.17,
0.09,
0.39,
0.23,
0.84,
0.41,
0.3,
0.33,
0.22,
0.11,
0... |
COCCNCC1(OCCCO)CCC1C | [
15,
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,
67,
68,
69,
70,
71,
72,
73,
74,
76,
77,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
... | [
0.01,
0.06,
0.02,
0.21,
0.21,
0.28,
0.08,
0.2,
0.11,
0.6,
0.89,
0.77,
0.53,
1,
0.19,
0.03,
0.04,
0.07,
0.13,
0.08,
0.26,
0.32,
0.5,
0.71,
0.31,
0.84,
0.54,
0.2,
0.16,
0.03,
0,
0,
0.11,
0.34,
0.31,
0.29,
0.46,
0.26,
0.32,
0.13,
0.13,
0... |
C=CCC(CC=C)c1ncn(CC(C)C)n1 | [
39,
40,
41,
42,
43,
44,
50,
51,
52,
53,
54,
55,
56,
57,
63,
64,
65,
66,
67,
68,
69,
70,
71,
77,
78,
79,
80,
81,
82,
83,
84,
91,
92,
93,
94,
95,
96,
97,
98,
105,
106,
107,
108,
109,
110,
111,
118,
119,
120,
121,
122,
... | [
0.38,
0.19,
1,
0.29,
0.48,
0.06,
0.02,
0.08,
0.12,
0.37,
0.17,
0.66,
0.15,
0.21,
0.09,
0.04,
0.18,
0.22,
0.41,
0.37,
0.72,
0.47,
0.12,
0.22,
0.08,
0.39,
0.32,
0.53,
0.2,
0.41,
0.14,
0.21,
0.11,
0.14,
0.29,
0.42,
0.44,
0.34,
0.01,
0.17,
... |
NNC(CC#CC1CC1)C1CC2CCCC2C1 | [
18,
27,
28,
29,
30,
32,
33,
34,
38,
39,
40,
41,
42,
43,
44,
45,
46,
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,
... | [
0,
0.12,
0.18,
0.09,
0.12,
0.02,
0.01,
0.02,
0.02,
0.36,
0.17,
1,
0.31,
0.45,
0.28,
0.05,
0.06,
0.03,
0.04,
0.16,
0.3,
0.25,
0.59,
0.36,
0.72,
0.5,
0.31,
0.29,
0.13,
0.15,
0.03,
0.11,
0.23,
0.16,
0.41,
0.32,
0.77,
0.37,
0.41,
0.35,
0.28... |
CC1(F)CCN(CC2CC2C(F)(F)F)CC1 | [
30,
31,
33,
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,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
85,
91,
92,
94,
95,
96,
97,
98,
99,
103,
105,
10... | [
0.08,
0.05,
0.08,
0.23,
0.23,
0.56,
1,
0.34,
0.73,
0.19,
0.15,
0.27,
0.05,
0.23,
0.29,
0.53,
0.17,
0.51,
0.18,
0.02,
0.24,
0.15,
0.16,
0.07,
0.46,
0.37,
0.56,
0.48,
0.35,
0.11,
0.06,
0.14,
0.09,
0.1,
0.2,
0.14,
0.39,
0.34,
0.41,
0.34,
0... |
CC(C)CCN(C)C(=O)C1COCC(C)N1 | [
15,
27,
28,
29,
30,
31,
39,
40,
41,
42,
43,
44,
45,
46,
53,
54,
55,
56,
57,
58,
60,
67,
68,
69,
70,
71,
72,
73,
74,
82,
83,
84,
85,
86,
87,
88,
97,
98,
99,
100,
101,
102,
111,
112,
113,
114,
115,
116,
124,
125,
126,
... | [
0.02,
0.08,
0.14,
0.12,
0.39,
0.01,
0.22,
0.14,
0.77,
0.63,
0.94,
0.76,
0.37,
0.08,
0.15,
0.17,
0.58,
0.31,
0.49,
0.17,
0.05,
0.11,
0.32,
0.76,
1,
0.48,
0.34,
0.21,
0.07,
0.11,
0.26,
0.27,
0.19,
0.15,
0.12,
0.03,
0.06,
0.39,
0.31,
0.38,
... |
C1COC(CCC2C3CC4CNC2C4C3)C1 | [
29,
30,
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,
73,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
89,
91,
92,
93,
94,
95,
96,
97,
98,
99,
101,
102,
10... | [
0.01,
0.06,
0.27,
0.09,
0.78,
0.25,
0.43,
0.18,
0.04,
0.13,
0.27,
0.18,
0.36,
0.3,
0.57,
0.47,
0.42,
0.05,
0.01,
0.1,
0.09,
0.37,
0.32,
0.64,
0.35,
0.23,
0.17,
0.68,
0.1,
0.09,
0.58,
0.32,
0.58,
0.43,
0.38,
0.42,
0.29,
1,
0.5,
0.1,
0.02... |
CNCc1ccccc1OC(=O)OCC(C)C | [
27,
28,
29,
30,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
63,
64,
65,
70,
74,
75,
76,
77,
78,
79,
80,
82,
89,
90,
91,
92,
93,
94,
95,
96,
103,
104,
106,
107,
108,
109,
118,
119,
120,
121,
122,
... | [
0.11,
0.15,
0.35,
0.3,
0.02,
0.33,
0.1,
0.52,
0.16,
0.4,
0.46,
0.13,
0.11,
0.23,
0.18,
0.09,
0.1,
0.22,
0.33,
0.79,
0.21,
0.1,
0.31,
0.08,
0.16,
0.17,
0.11,
0.5,
0.29,
0.13,
0.07,
0,
0.01,
0.14,
0.46,
0.07,
0.15,
0.19,
0.11,
0.03,
0.2,
... |
Cc1ccccc1OCCCN(C)C(=O)c1cccc(C)c1C | [
33,
38,
39,
40,
41,
42,
43,
44,
50,
51,
52,
53,
54,
55,
56,
57,
63,
64,
65,
66,
67,
68,
69,
70,
71,
73,
75,
76,
77,
78,
79,
80,
81,
82,
83,
85,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
101,
102,
103,
104,
105,
106,
... | [
0.03,
0.03,
0.38,
0.16,
0.28,
0.35,
0.18,
0.16,
0.15,
0.29,
0.22,
0.27,
0.09,
0.17,
0.1,
0.13,
0.2,
0.06,
0.49,
0.15,
0.11,
0.07,
0.09,
0.06,
0.02,
0.01,
0.03,
0.05,
0.5,
0.25,
0.32,
0.1,
0.12,
0.06,
0.04,
0.02,
0.22,
0.06,
0.78,
0.23,
... |
CCNC(C)CNC(=O)C1(C2CC2)CC1 | [
26,
27,
28,
29,
30,
34,
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,
83,
84,
85,
... | [
0,
0.09,
0.05,
0.16,
0.14,
0,
0,
0.04,
0.31,
0.17,
0.68,
0.46,
0.53,
0.73,
0.27,
0.15,
0.06,
0.12,
0.17,
0.12,
0.32,
0.28,
0.56,
0.48,
0.29,
0.18,
0.09,
0.12,
0.06,
0.05,
0.08,
0.03,
0.25,
0.18,
0.48,
0.31,
0.33,
0.25,
0.17,
1,
0.25,
... |
CC1(C)COCCC1(NC1CCCOC1)C(=O)O | [
15,
26,
27,
28,
29,
30,
31,
33,
36,
38,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
... | [
0.02,
0,
0.09,
0.06,
0.07,
0.08,
0.11,
0.08,
0,
0.02,
0.35,
0.18,
0.83,
0.71,
1,
0.7,
0.38,
0.12,
0.06,
0.09,
0.09,
0.33,
0.32,
0.82,
0.76,
0.72,
0.26,
0.17,
0.12,
0.03,
0.06,
0.03,
0.17,
0.02,
0.34,
0.35,
0.45,
0.49,
0.8,
0.51,
0.09,
... |
CCOc1ccccc1C(=O)C(O)C1CCC2CC2C1 | [
18,
26,
27,
28,
29,
31,
34,
37,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
74,
75,
76,
77,
78,
79,
80,
81,
82,
89,
90,
91,
92,
93,
94,
95,
96,
... | [
0.01,
0.02,
0.11,
0.02,
0.1,
0.02,
0.01,
0,
0.07,
0.27,
0.09,
0.12,
0.05,
0.07,
0.03,
0.04,
0.09,
0.14,
0.09,
0.2,
0.07,
0.19,
0.03,
0.07,
0,
0,
0.08,
0.17,
0.15,
0.45,
0.21,
0.18,
0.12,
0.05,
0.04,
0.01,
0.06,
0.05,
0.11,
0.22,
0.11,
... |
Cc1ccoc1CC(=O)NCC(=O)c1cnn(C)c1 | [
33,
34,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
49,
50,
51,
52,
53,
54,
55,
56,
57,
62,
63,
64,
65,
66,
67,
68,
69,
70,
77,
78,
79,
80,
81,
82,
83,
84,
89,
91,
92,
93,
94,
95,
96,
97,
98,
106,
107,
108,
109,
110,
... | [
0.03,
0,
0.01,
0.04,
0.09,
0.28,
0.17,
0.25,
0.25,
0.43,
0.09,
0.08,
0,
0.12,
0.21,
0.2,
0.33,
0.21,
0.19,
0.11,
0.14,
0.01,
0.12,
0.08,
0.23,
0.18,
0.21,
0.16,
0.14,
0.12,
0.14,
0.08,
0.2,
0.24,
0.32,
0.2,
0.14,
0.04,
0.02,
0.01,
0.08,... |
Cc1nc(N)ccc1NC(=O)C=Cc1ccc(Cl)cc1 | [
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
49,
50,
51,
52,
53,
54,
55,
56,
61,
62,
63,
64,
65,
66,
67,
68,
69,
71,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
87,
88,
89,
90,
91,
92,
93,
94,
99,
100,
101,
102,
103,
... | [
0.01,
0.03,
0.03,
0.09,
0.28,
0.22,
0.09,
0.14,
0.12,
0.09,
0.09,
0.11,
0.16,
0.24,
0.22,
0.19,
0.15,
0.05,
0.07,
0.07,
0.08,
0.2,
0.17,
0.23,
0.11,
0.12,
0.1,
0.04,
0.01,
0.1,
0.06,
0.41,
0.17,
0.29,
0.11,
0.18,
0.08,
0.02,
0.01,
0.01,
... |
CCC1CCCCN1C(=O)NC1CC2CCC1C2 | [
33,
34,
38,
39,
40,
41,
42,
43,
44,
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,
83,
84,
85,
86,
87,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
105,... | [
0.02,
0.01,
0.01,
0.26,
0.12,
0.65,
0.35,
0.38,
0.42,
0.05,
0.12,
0.08,
0.25,
0.3,
0.71,
0.45,
0.26,
0.08,
0.05,
0.05,
0.11,
0.03,
0.15,
0.16,
0.43,
0.34,
0.34,
0.19,
0.06,
0.01,
0.19,
0.14,
0.26,
0.19,
0.24,
0.28,
0.32,
0.7,
0.18,
0.03,
... |
COc1ccc(C=CC(=O)c2cnccn2)cc1O | [
37,
38,
39,
40,
41,
42,
43,
44,
45,
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,
... | [
0.01,
0.07,
0.15,
0.13,
0.15,
0.23,
0.29,
0.31,
0.15,
0.02,
0.01,
0.1,
0.27,
0.47,
0.46,
0.38,
0.15,
0.15,
0.02,
0.06,
0,
0.06,
0.02,
0.1,
0.2,
0.29,
0.22,
0.29,
0.24,
0.09,
0.19,
0.11,
0.07,
0.08,
0,
0.05,
0.18,
0.22,
0.23,
0.38,
0.43,... |
CC(C(=O)OC(C)(C)C)N(C)CC1(F)CC1 | [
26,
27,
28,
29,
30,
31,
38,
39,
40,
41,
42,
43,
44,
45,
46,
50,
53,
54,
55,
56,
57,
58,
59,
60,
68,
69,
70,
72,
73,
74,
75,
78,
82,
87,
88,
96,
98,
100,
101,
102,
103,
104,
114,
115,
116,
117,
119,
128,
129,
130,
131... | [
0.02,
0.16,
0.1,
0.33,
0.12,
0,
0.02,
0.2,
0.06,
0.55,
0.04,
0.1,
0.06,
0.07,
0.02,
0.01,
0.06,
0.01,
0.13,
0.28,
1,
0.34,
0.05,
0.01,
0.08,
0,
0.19,
0.21,
0.19,
0.16,
0.05,
0.06,
0.06,
0.12,
0.11,
0.02,
0.01,
0.12,
0.19,
0.52,
0.17,
... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.