Search is not available for this dataset
smiles stringlengths 12 61 | mz listlengths 16 322 | intensity listlengths 16 322 |
|---|---|---|
C#CCONC(=O)c1nc2ccccc2cc1C1CC1 | [
17,
27,
28,
37,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
74,
75,
76,
77,
78,
79,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
95,
96,
97,
98,
... | [
0.05,
0.07,
0.07,
0.01,
0.17,
0.66,
0.26,
0.43,
0.23,
0.59,
0.42,
0.01,
0.23,
0.39,
0.29,
0.27,
0.11,
0.19,
0.17,
0.09,
0.05,
0.26,
0.48,
0.28,
0.28,
0.13,
0.12,
0.17,
0.25,
0.16,
0.14,
0.12,
0.33,
0.34,
0.66,
0.23,
0.06,
0.11,
0.09,
0.23... |
Cn1nnc2c(C3(F)CC4NCCC43)cccc21 | [
33,
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,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
... | [
0.05,
0.01,
0,
0.05,
0.26,
0.17,
0.48,
0.32,
0.58,
0.38,
0.03,
0.07,
0.2,
0.33,
0.22,
0.24,
0.14,
0.28,
0.19,
0.15,
0.21,
0.35,
0.24,
0.25,
0.18,
0.22,
0.27,
0.2,
0.08,
0.14,
0.23,
0.25,
0.48,
0.26,
0.17,
0.11,
0.16,
0.17,
0.11,
0.09,
0... |
CCCNCC(C)N1CCCC(F)(F)C1(C)C | [
15,
18,
27,
29,
30,
31,
33,
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,
72,
73,
74,
75,
77,
79,
80,
81,
82,
84,
86,
90,
91,
93,
94,
95,
98,
... | [
0.06,
0.02,
0.1,
0.24,
0.48,
0.06,
0.01,
0.03,
0.05,
0.5,
0.24,
1,
0.85,
0.7,
0.77,
0.01,
0.07,
0.07,
0.04,
0.22,
0.16,
0.56,
0.49,
0.41,
0.25,
0.16,
0.01,
0.2,
0.03,
0.15,
0.06,
0.29,
0.16,
0.48,
0.14,
0.21,
0.81,
0.1,
0,
0.03,
0.1,
... |
CC1C(CC(N)c2cc(Cl)cc(Cl)c2)C1(F)F | [
28,
33,
35,
36,
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,
... | [
0.13,
0.05,
0.08,
0.05,
0.07,
0.04,
0.35,
0.15,
0.66,
1,
0.07,
0.49,
0,
0.15,
0.07,
0.29,
0.29,
0.48,
0.14,
0.23,
0.25,
0.41,
0.45,
0.15,
0.29,
0.06,
0.16,
0.31,
0.26,
0.51,
0.18,
0.17,
0.07,
0.14,
0.2,
0.04,
0.14,
0.05,
0.16,
0.27,
0.4... |
CN(C(CC1CC1)C1CC1)C1CC(CN)C1(C)C | [
12,
14,
15,
16,
18,
26,
27,
28,
29,
30,
31,
32,
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,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
77,
78,
79,
... | [
0,
0.01,
0.07,
0.01,
0.02,
0.04,
0.19,
0.19,
0.24,
0.41,
0.09,
0.04,
0.04,
0.01,
0,
0.02,
0.06,
0.55,
0.23,
1,
0.74,
0.67,
0.7,
0.21,
0.14,
0.02,
0.05,
0.16,
0.1,
0.37,
0.31,
0.77,
0.66,
0.51,
0.69,
0.11,
0.05,
0.01,
0.05,
0.03,
0.25,
... |
CC(C)(C)COC(=O)OC1C2CCCNC2C1(C)C | [
26,
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,
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,
... | [
0.04,
0.24,
0.14,
0.34,
0.11,
0.12,
0.01,
0.01,
0.06,
0.41,
0.21,
0.86,
0.34,
0.87,
0.33,
0.11,
0.02,
0.16,
0.18,
0.16,
0.4,
0.36,
0.75,
0.5,
1,
0.41,
0.19,
0.11,
0.03,
0.04,
0.12,
0.02,
0.16,
0.16,
0.58,
0.41,
0.51,
0.64,
0.98,
0.52,
0... |
CC(NS(C)=O)c1cc(C#CCCO)cs1 | [
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,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
... | [
0.09,
0.07,
0,
0,
0.05,
0.26,
0.17,
0.3,
0.41,
0.93,
0.5,
1,
0.23,
0.22,
0.11,
0.07,
0.22,
0.29,
0.21,
0.29,
0.15,
0.27,
0.27,
0.33,
0.51,
0.5,
0.47,
0.39,
0.27,
0.42,
0.31,
0.42,
0.25,
0.19,
0.06,
0.18,
0.21,
0.27,
0.26,
0.61,
0.49,
... |
COCCC1(CN2CC(N)CC2CN(C)C)CC1 | [
30,
36,
39,
40,
41,
42,
43,
44,
45,
46,
48,
51,
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,
84,
85,
86,
89,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101... | [
0.04,
0.01,
0.03,
0.04,
0.19,
0.35,
0.19,
0.23,
0.19,
0.1,
0.01,
0.01,
0.06,
0.02,
0.18,
0.11,
0.14,
1,
0.18,
0.01,
0.03,
0,
0.09,
0.07,
0.1,
0.12,
0.13,
0.19,
0.05,
0.03,
0.02,
0.08,
0.03,
0.08,
0.02,
0.12,
0.14,
0.11,
0.22,
0.19,
0,
... |
CSc1ccc(C(N)C(CO)CC(C)C)s1 | [
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,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
... | [
0.18,
0.02,
0.22,
0.16,
0.12,
0.09,
0.09,
0.01,
0,
0,
0.05,
0.39,
0.21,
0.9,
0.27,
0.94,
0.69,
1,
0.28,
0.36,
0.21,
0.18,
0.18,
0.23,
0.06,
0.31,
0.12,
0.45,
0.39,
0.72,
0.56,
0.49,
0.44,
0.48,
0.29,
0.24,
0.13,
0.3,
0.13,
0.29,
0.88,
... |
CCCOC(=O)C(C)OC(=O)C(=O)c1cnn(C)c1 | [
26,
27,
28,
29,
30,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
59,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
81,
82,
83,
94,
95,
96,
99,
101,
108,
109,
110,
111,
123,
124,
125,
126,
139,
140,
... | [
0.03,
0.19,
0.09,
0.12,
0.01,
0.08,
0.22,
0.13,
0.5,
0.27,
0.69,
0.18,
0.13,
0.01,
0.09,
0.11,
0.15,
0.19,
0.2,
0.07,
0.01,
0.01,
0.04,
0.08,
0.06,
0.16,
0.16,
0.15,
0.07,
0,
0.01,
0,
0,
0.12,
0.17,
0.01,
0.01,
0.23,
0.12,
0.05,
0.04,
... |
CNC(c1ncnc2sccc12)C1CCNC1(C)C | [
30,
33,
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,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
90,
91,
92,
93,
94,
95,
96,
97,
98,
... | [
0.01,
0.02,
0,
0.23,
0.1,
0.21,
0.34,
0.14,
0.15,
0.16,
0.03,
0.1,
0.05,
0.18,
0.12,
0.15,
0.3,
0.12,
1,
0.11,
0.03,
0.11,
0.14,
0.09,
0.13,
0.14,
0.08,
0.27,
0.19,
0.12,
0.01,
0.02,
0.04,
0.05,
0.17,
0.05,
0.13,
0.09,
0.05,
0.05,
0.03,... |
COC(=O)C1CCC(CNCC2CC3(CCC3)CO2)C1 | [
26,
27,
28,
29,
30,
31,
32,
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,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
77,
78,
79,
80,
81,
82,
83,
84,
... | [
0.02,
0.17,
0.09,
0.2,
0.14,
0.17,
0,
0.07,
0.04,
0.04,
0.43,
0.19,
1,
0.57,
0.68,
0.59,
0.3,
0.05,
0.1,
0.06,
0.13,
0.21,
0.17,
0.45,
0.33,
0.9,
0.55,
0.65,
0.24,
0.31,
0.1,
0.04,
0.01,
0.02,
0.2,
0.14,
0.7,
0.46,
0.58,
0.37,
0.31,
0... |
CCC(CC)(CC(=O)OC)NCC1CC1c1ccccc1 | [
25,
26,
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,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
... | [
0.01,
0.07,
0.24,
0.2,
0.28,
0.18,
0.09,
0.03,
0.05,
0,
0.05,
0.25,
0.14,
0.32,
0.26,
0.33,
0.31,
0.25,
0.03,
0.13,
0.24,
0.16,
0.21,
0.18,
0.35,
0.44,
0.48,
0.19,
0.18,
0.14,
0.02,
0.06,
0.13,
0.09,
0.19,
0.12,
0.19,
0.12,
0.23,
0.24,
... |
NC(CC1Cc2ccccc21)C1(C(F)(F)F)CCC1 | [
14,
15,
16,
18,
26,
27,
28,
29,
30,
31,
32,
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,
... | [
0.02,
0.07,
0.02,
0.01,
0.02,
0.14,
0.15,
0.12,
0.2,
0.06,
0.01,
0.11,
0.04,
0.03,
0.03,
0.04,
0.1,
0.38,
0.17,
0.26,
0.26,
0.27,
0.25,
0.28,
0.16,
0.14,
0.02,
0.19,
0.32,
0.15,
0.23,
0.1,
0.25,
0.17,
0.2,
0.13,
0.14,
0.13,
0.13,
0.12,
... |
NC1CC1C(=O)NCc1ccsc1Cl | [
28,
30,
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,
... | [
0.1,
0.03,
0.08,
0.04,
0.02,
0.06,
0.08,
0.12,
0.36,
0.18,
0.41,
0.22,
0.38,
0.2,
0.47,
0.19,
0.25,
0.02,
0.11,
0.16,
0.3,
0.21,
0.25,
0.19,
0.26,
0.26,
0.31,
0.27,
0.2,
0.23,
0.17,
0.19,
0.29,
0.27,
0.3,
0.24,
0.16,
0.1,
0.2,
0.19,
0.2... |
C1=CC2CC1CC(NCC1CC3C=CC1CCC3)C2 | [
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,
64,
65,
66,
67,
68,
69,
70,
71,
72,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
90,
91,
92,
93,
94,
95,
96,
97,
... | [
0.08,
0.39,
0.2,
0.33,
0.11,
0.03,
0.03,
0.35,
0.19,
0.44,
0.18,
0.26,
0.17,
0.05,
0.04,
0.16,
0.15,
0.28,
0.24,
0.33,
0.13,
0.09,
0.09,
0.08,
0.03,
0.14,
0.1,
0.37,
1,
0.57,
0.2,
0.1,
0.24,
0.02,
0.02,
0.04,
0.39,
0.39,
0.56,
0.61,
0.2... |
COC(=O)C(OC(=O)c1cccc(C(=O)O)c1)C(C)C | [
15,
17,
18,
26,
27,
29,
31,
33,
37,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
55,
57,
59,
61,
62,
63,
64,
65,
66,
67,
68,
69,
73,
74,
75,
76,
77,
78,
79,
80,
87,
88,
90,
91,
92,
93,
101,
102,
103,
104,
105,
... | [
0.06,
0,
0.03,
0.03,
0.06,
0.05,
0.08,
0.02,
0.02,
0.05,
0.19,
0.06,
0.17,
0.14,
0.17,
0.05,
0.27,
0.21,
0.18,
0.09,
0.09,
0.1,
0,
0.13,
0.02,
0.04,
0.09,
0.08,
0.22,
0.16,
0.08,
0.13,
0.11,
0.15,
0.27,
0.23,
0.31,
0.23,
0.02,
0.08,
0,
... |
CNC(C#N)(CN(C)CC1CC1C1CC1)C1(C)CC1 | [
27,
28,
29,
30,
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,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
... | [
0.15,
0.01,
0.16,
0.23,
0.29,
0.09,
0.55,
0.51,
0.39,
0.45,
0.08,
0.07,
0.1,
0.23,
0.17,
0.41,
0.24,
0.21,
0.29,
0.4,
1,
0.3,
0.08,
0.04,
0.11,
0.03,
0.34,
0.34,
0.49,
0.41,
0.26,
0.42,
0.09,
0.14,
0.13,
0.12,
0.01,
0.42,
0.23,
0.51,
0.... |
NCCCCCCCNCC1OCCC1F | [
14,
15,
16,
17,
18,
25,
26,
27,
28,
29,
30,
31,
32,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
63,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
... | [
0,
0.05,
0.04,
0.03,
0.11,
0,
0.06,
0.2,
0.2,
0.24,
0.76,
0.18,
0.02,
0.01,
0.24,
0.09,
0.6,
0.38,
0.47,
1,
0.39,
0.17,
0.02,
0,
0.03,
0.07,
0.06,
0.18,
0.2,
0.38,
0.45,
0.39,
0.23,
0.13,
0.09,
0.04,
0.01,
0.07,
0.04,
0.29,
0.2,
0.23,... |
C=CCN(CCOC)C(=O)C(C)c1cccs1 | [
15,
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,
62,
63,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
79,
81,
82,
83,
84,
85,
86,
88,
89,
94,
95,
... | [
0.02,
0.05,
0.18,
0.06,
0.18,
0.01,
0.11,
0.02,
0.06,
0.09,
0.45,
0.16,
0.4,
0.25,
0.16,
0.07,
1,
0.1,
0.09,
0.07,
0.09,
0.05,
0.22,
0.12,
0.26,
0.13,
0.13,
0.26,
0.23,
0.03,
0.01,
0.02,
0.02,
0.04,
0.11,
0.16,
0.19,
0.35,
0.33,
0.06,
0... |
Cc1ccc(-n2nnnc2NC(C)C(C)CO)cc1 | [
27,
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,
79,
80,
81,
82,
83,
... | [
0.05,
0.02,
0.15,
0.08,
0.03,
0.1,
0.16,
0.23,
0.81,
0.44,
1,
0.61,
0.58,
0.5,
0.35,
0.15,
0.11,
0.02,
0.03,
0.3,
0.4,
0.31,
0.42,
0.32,
0.37,
0.33,
0.52,
0.33,
0.26,
0.27,
0.13,
0.18,
0.34,
0.25,
0.59,
0.21,
0.19,
0.21,
0.16,
0.27,
0.2... |
Cc1cnnc(C(NN)C2CC2C(F)(F)F)c1 | [
33,
34,
36,
37,
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,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
... | [
0.05,
0.02,
0.02,
0.04,
0.12,
0.36,
0.21,
0.24,
0.38,
0.17,
0.28,
0.13,
0.23,
0.3,
0.25,
0.24,
0.2,
0.23,
0.29,
0.29,
0.24,
0.1,
0,
0.15,
0.27,
0.2,
0.25,
0.27,
0.18,
0.24,
0.46,
0.16,
0.03,
0.04,
0.06,
0.18,
0.25,
0.15,
0.28,
0.31,
0.1... |
CN=c1nc(OC2CC3C=CC2C3)c(C)c(C)[nH]1 | [
27,
29,
38,
39,
40,
41,
42,
43,
44,
50,
51,
52,
53,
54,
55,
56,
57,
58,
63,
64,
65,
66,
67,
68,
69,
70,
77,
78,
79,
80,
81,
82,
83,
84,
91,
92,
93,
98,
99,
106,
107,
108,
109,
110,
111,
119,
120,
126,
135,
136,
137,
... | [
0.16,
0.09,
0,
0.53,
0.29,
0.59,
0.53,
0.52,
0.22,
0.02,
0.11,
0.16,
0.33,
0.36,
0.55,
0.37,
0.16,
0.06,
0.13,
0.02,
0.47,
0.98,
0.3,
0.23,
0.24,
0.04,
0.17,
0.15,
0.18,
0.33,
0.25,
1,
0.34,
0.21,
0.48,
0.17,
0.09,
0.07,
0.03,
0.03,
0.1... |
CNCCc1nccc2c1[nH]c1cc(OC)ccc12 | [
14,
15,
17,
18,
26,
27,
28,
29,
30,
31,
32,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
61,
62,
63,
64,
65,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
82,
83,
84,
... | [
0,
0.04,
0.01,
0.03,
0,
0.02,
0.11,
0.01,
0.03,
0.01,
0.01,
0.01,
0,
0.02,
0.04,
0.06,
0.07,
0.12,
0.05,
0.47,
0.11,
0,
0.04,
0.09,
0.07,
0.05,
0.02,
0.02,
0.02,
0.04,
0.03,
0,
0.05,
0.12,
0.08,
0.02,
0.01,
0.06,
0.03,
0.06,
0.02,
0.0... |
C1CCC(C2CCCN2C2CCNC23CCC3)C1 | [
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,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
89,
91,
92,
93,
94,
95,
96,
97,
98,
99,
102,
103... | [
0.02,
0.01,
0.04,
0.1,
0.02,
0.16,
0.06,
0.42,
0.26,
0.18,
0.28,
0.02,
0.03,
0.1,
0.1,
0.31,
0.31,
0.39,
0.35,
0.23,
0.11,
0,
0.08,
0.02,
0.17,
0.1,
0.34,
0.36,
0.26,
0.38,
0.08,
0.22,
0.07,
0.26,
0.19,
0.31,
0.33,
0.24,
0.18,
0.09,
0.0... |
Cc1ncc(C2(O)CCCNCC2C)cn1 | [
12,
17,
18,
26,
27,
28,
29,
30,
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,
75,
76,
77,
78,
79,
80,
81,
... | [
0,
0,
0.01,
0.01,
0.02,
0.1,
0,
0.12,
0.03,
0,
0.01,
0.02,
0.08,
0.35,
0.23,
0.47,
1,
0.65,
0.56,
0.13,
0.04,
0.02,
0.18,
0.34,
0.2,
0.31,
0.33,
0.48,
0.58,
0.52,
0.31,
0.11,
0.04,
0.02,
0.08,
0.03,
0.17,
0.2,
0.35,
0.39,
0.28,
0.49,
... |
CNCc1cnnc(OCCc2ccccc2C)c1 | [
18,
28,
30,
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,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
... | [
0.04,
0.13,
0.16,
0.02,
0.24,
0.14,
0.2,
0.24,
0.13,
0.57,
0.26,
0.01,
0.16,
0.3,
0.18,
0.22,
0.25,
0.3,
0.26,
0.25,
0.29,
0.03,
0.12,
0.25,
0.12,
0.22,
0.08,
0.23,
0.32,
0.24,
0.24,
0.23,
0.03,
0.07,
0.03,
0.54,
0.33,
0.43,
0.19,
0.22,
... |
CNC(=O)C(C)(C)n1cnc2cc(N)ccc21 | [
27,
29,
30,
33,
37,
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,
74,
75,
76,
77,
78,
79,
80,
81,
82,
84,
89,
90,
91,
92,
93,
94,
102,
103,
104,
105,
106,
107,
... | [
0.04,
0.12,
0.01,
0,
0.01,
0.07,
0.19,
0.11,
0.35,
0.18,
0.07,
0.13,
0.08,
0.2,
0.18,
0.16,
0.09,
0.14,
0.12,
0.39,
0.18,
0.03,
0.04,
0.13,
0.1,
0.23,
0.14,
0.08,
0.03,
0.1,
0.08,
0.03,
0.06,
0.3,
0.21,
0.25,
0.14,
0.04,
0.01,
0.03,
0.0... |
CN(Cc1cc(F)cc2cccnc12)C1CCCC1F | [
30,
38,
39,
40,
41,
42,
43,
44,
45,
49,
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,
88,
89,
92,
93,
94,
95,
96,
97,
98,
99,
... | [
0.01,
0.01,
0.33,
0.18,
0.53,
1,
0.77,
0.68,
0.07,
0.06,
0.27,
0.4,
0.19,
0.24,
0.18,
0.51,
0.44,
0.38,
0.44,
0.25,
0.46,
0.08,
0.24,
0.05,
0.11,
0.29,
0.2,
0.71,
0.27,
0.18,
0.22,
0.4,
0.18,
0.4,
0.17,
0.05,
0.09,
0.18,
0.2,
0.24,
0.4,... |
CC1CNC1CN1CCCCCN(C)CCC1 | [
30,
39,
40,
41,
42,
43,
44,
45,
46,
51,
53,
54,
55,
56,
57,
58,
59,
60,
65,
67,
68,
69,
70,
71,
72,
73,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
93,
96,
97,
98,
99,
100,
101,
103,
108,
109,
110,
111,
112,
113,
114,
... | [
0.1,
0.09,
0.03,
0.35,
0.38,
0.21,
0.35,
0.04,
0.01,
0,
0.08,
0.1,
0.32,
0.19,
0.23,
0.37,
0.04,
0.05,
0.01,
0.03,
0.13,
0.22,
0.44,
0.17,
0.13,
0.02,
0.03,
0.01,
0.05,
0.03,
0.04,
0.13,
0.22,
0.3,
0.06,
0.06,
0,
0.22,
0.15,
1,
0.42,
... |
CCCC(C(C)C)C(O)c1cnn(CC)c1 | [
27,
29,
30,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
66,
67,
68,
69,
70,
71,
72,
73,
77,
79,
80,
81,
82,
83,
84,
85,
93,
94,
95,
96,
97,
98,
109,
110,
111,
112,
113,
121,
122,
123,
124,
137,
... | [
0.01,
0.01,
0.03,
0.01,
0.12,
0.1,
0.42,
0.24,
0.44,
0.19,
0.02,
0,
0.12,
0.11,
0.26,
0.23,
0.59,
0.39,
0.36,
0.1,
0.3,
0.38,
0.27,
0.25,
0.28,
0.29,
0.13,
0.05,
0.18,
0.14,
0.43,
0.5,
0.39,
0.09,
0.08,
0.01,
0.01,
0.2,
0.18,
0.04,
0.13... |
CN(CC1CC2CC2C1)c1cccc(C#N)c1 | [
26,
27,
28,
29,
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,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
... | [
0.03,
0.26,
0.09,
0.09,
0.01,
0.08,
0.16,
0.74,
0.29,
0.85,
0.37,
0.86,
0.26,
0.08,
0.27,
0.46,
0.37,
0.48,
0.34,
0.4,
0.17,
0.28,
0.09,
0.1,
0.07,
0.16,
0.38,
0.25,
0.6,
0.49,
0.64,
0.21,
0.15,
0.05,
0.04,
0.03,
0.02,
0.1,
0.19,
0.15,
... |
CNC(CC1C=CCC1)C(O)c1nc(C)cs1 | [
33,
34,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
63,
65,
66,
67,
68,
69,
70,
71,
72,
73,
75,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
91,
93,
95,
97,
98,
99,
100,... | [
0.06,
0.01,
0.04,
0.42,
0.21,
0.56,
0.48,
0.3,
0.3,
0.61,
0.14,
0.1,
0.09,
0.2,
0.13,
0.38,
0.17,
0.28,
0.15,
0.15,
0.95,
0.41,
0.19,
0.05,
0.06,
0.25,
0.38,
0.45,
0.04,
0.17,
0.47,
0.76,
0.16,
0.17,
0.1,
0.17,
0.13,
0.06,
0.08,
0.26,
0... |
O=C1NC(=S)NC12CCC2C1CCC1 | [
26,
27,
28,
29,
30,
31,
33,
34,
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,
... | [
0.08,
0.22,
0.14,
0.13,
0.03,
0.02,
0.05,
0.03,
0.05,
0.12,
0.42,
0.21,
0.56,
0.3,
0.32,
0.17,
0.16,
0.05,
0,
0.15,
0.22,
0.23,
0.33,
0.31,
0.43,
0.2,
0.19,
0.15,
0.15,
0.24,
0.12,
0.11,
0.14,
0.15,
0.26,
0.24,
0.35,
0.33,
0.21,
0.17,
0... |
CC(C)C(CO)N(C)C(=O)C1COCCN1 | [
27,
28,
29,
30,
31,
41,
42,
43,
44,
45,
55,
56,
57,
58,
59,
60,
61,
68,
69,
70,
71,
72,
73,
74,
75,
76,
82,
83,
84,
85,
86,
87,
88,
89,
97,
98,
100,
101,
102,
107,
109,
110,
111,
112,
113,
114,
115,
125,
126,
127,
12... | [
0.01,
0.04,
0.26,
0.22,
0.07,
0.17,
0.58,
0.61,
0.75,
0.05,
0.23,
0.47,
0.6,
0.42,
0.2,
0.17,
0.08,
0.29,
0.22,
0.55,
0.22,
0.4,
0.28,
0.36,
0.06,
0.07,
0.18,
0.51,
0.71,
0.33,
0.05,
0.31,
0.96,
0.17,
0.16,
0.18,
0.82,
0.33,
0.06,
0.2,
... |
OC(CCC1CCCN1)C(CC1CC1)C1CC1 | [
39,
40,
41,
42,
43,
44,
45,
53,
54,
55,
56,
57,
65,
66,
67,
68,
69,
70,
77,
79,
80,
81,
82,
83,
84,
91,
93,
94,
95,
96,
97,
98,
99,
105,
106,
107,
108,
109,
110,
112,
113,
119,
121,
122,
123,
124,
125,
126,
127,
139,
... | [
0.07,
0.01,
0.24,
0.06,
0.15,
0.15,
0.02,
0.16,
0.16,
0.32,
0.26,
0.15,
0.03,
0.01,
0.3,
0.21,
0.29,
0.15,
0.06,
0.23,
0.17,
0.24,
0.25,
0.02,
0.07,
0.15,
0.17,
0.1,
0.18,
0.13,
0.01,
0.18,
0.26,
0.14,
0.12,
0.21,
0.16,
0.14,
0.16,
1,
0... |
Cc1c(N2CCN(C)CC2CN)ccc2ccccc12 | [
14,
15,
16,
28,
30,
32,
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,
... | [
0.01,
0.05,
0.01,
0.05,
0.17,
0.03,
0.02,
0.02,
0.14,
0.15,
0.33,
0.68,
0.9,
0.82,
0.27,
0.05,
0.01,
0.12,
0.23,
0.13,
0.17,
0.2,
0.23,
0.48,
0.48,
0.59,
0.13,
0.02,
0.01,
0.11,
0.26,
0.15,
0.19,
0.01,
0.1,
0.11,
0.2,
0.8,
0.67,
0.55,
0... |
CCC1OCCC1CN1C(=O)NC(=O)C1=O | [
14,
15,
16,
25,
26,
27,
28,
29,
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,
62,
66,
67,
68,
69,
70,
71,
72,
73,
74,
78,
79,
80,
81,
82,
83,
84,
85,
86,
... | [
0.04,
0.08,
0,
0.02,
0.19,
0.47,
0.28,
0.48,
0.14,
0.23,
0.02,
0.02,
0.01,
0.14,
0.24,
0.74,
0.39,
1,
0.41,
0.81,
0.42,
0.42,
0.14,
0.18,
0.22,
0.26,
0.43,
0.57,
0.9,
0.37,
0.4,
0.22,
0.12,
0,
0.03,
0.12,
0.24,
0.3,
0.4,
0.85,
0.97,
0... |
C#CCC(CCOC)NC(=O)CC(C)C | [
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,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
91,
92,
... | [
0.09,
0.05,
0.06,
0.09,
0.1,
0.01,
0.02,
0.09,
0.66,
0.32,
0.99,
0.58,
0.74,
0.95,
0.89,
0.21,
0.09,
0.22,
0.24,
0.47,
0.35,
0.36,
0.37,
0.66,
0.83,
0.81,
0.27,
0.08,
0,
0.29,
0.26,
0.49,
0.46,
0.49,
0.44,
0.15,
0.26,
0.01,
0.2,
0.05,
0... |
CC(C(=O)O)c1noc(-c2cn(CC3CC3)nn2)n1 | [
26,
28,
33,
34,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
63,
64,
65,
66,
67,
68,
69,
70,
71,
74,
77,
78,
79,
80,
81,
82,
83,
84,
86,
87,
91,
92,
93,
94,
95,
96,
97,
... | [
0.02,
0.05,
0.02,
0.03,
0.07,
0.08,
0.18,
0.5,
0.32,
0.81,
0.53,
0.64,
0.55,
0.27,
0.1,
0,
0.11,
0.27,
0.35,
0.59,
0.74,
1,
0.39,
0.24,
0.09,
0.06,
0.04,
0.1,
0.17,
0.22,
0.3,
0.72,
0.6,
0.19,
0.17,
0.02,
0.13,
0.13,
0.25,
0.23,
0.25,
... |
CCC1(CN2CC(C)C(=NO)C(C)C2)CC1 | [
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,
84,
85,
86,
87,
... | [
0.05,
0.03,
0.06,
0.02,
0.06,
0.42,
0.23,
0.76,
1,
0.87,
0.75,
0.32,
0.07,
0.02,
0.06,
0.15,
0.32,
0.21,
0.4,
0.31,
0.75,
0.91,
0.66,
0.68,
0.1,
0.19,
0.05,
0.06,
0.17,
0.06,
0.38,
0.19,
0.42,
0.28,
0.27,
0.68,
0.5,
0.47,
0.25,
0.17,
0.... |
COC1CC(c2ncc[nH]2)N(c2ccnc(C3CC3)n2)C1 | [
26,
27,
28,
29,
30,
31,
32,
33,
37,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
63,
64,
65,
66,
67,
68,
69,
70,
71,
74,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
89,
90,
91,
92,
93,
94,
95,
96,
... | [
0.07,
0.3,
0.24,
0.21,
0.14,
0.01,
0.03,
0.01,
0.02,
0.11,
0.5,
0.21,
0.83,
0.38,
0.36,
0.14,
0.12,
0.04,
0.14,
0.22,
0.42,
0.32,
0.5,
0.25,
0.13,
0.07,
0.12,
0.24,
0.32,
0.48,
0.54,
0.31,
0.28,
0.15,
0,
0.22,
0.22,
0.41,
0.41,
0.48,
0.... |
c1ccc(CCN2CCCC3(CCOCC3)C2)cc1 | [
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,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
89,
91,
92,
93,
94,
95,
96,
97,
98,
99,
101,
102,
103,
104,
105,
... | [
0.02,
0.25,
0.13,
0.4,
0.74,
0.23,
0.53,
0.13,
0.1,
0.28,
0.16,
0.2,
0.25,
0.41,
0.17,
0.24,
0.05,
0.23,
0.12,
0.36,
0.08,
0.14,
0.22,
0.34,
0.3,
0.16,
0.37,
0.25,
0.31,
0.2,
0.14,
0.28,
0.3,
0.17,
0.06,
0,
0.03,
0.16,
0.61,
0.18,
0.02,... |
O=C(N=c1[nH][nH]c2ccccc12)C(F)CC1CCC1 | [
33,
38,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
62,
63,
64,
65,
67,
68,
69,
70,
74,
75,
76,
77,
78,
79,
81,
82,
83,
84,
88,
89,
91,
92,
95,
98,
101,
102,
103,
104,
105,
106,
107,
115,
116,
117,
... | [
0,
0.03,
0.4,
0.14,
0.63,
0.24,
0.28,
0.35,
0.05,
0.25,
0.35,
0.16,
0.22,
0.17,
0.89,
0.33,
0.14,
0.09,
0.23,
0.2,
0.12,
0.19,
0.18,
0.47,
0.19,
0.25,
0.33,
0.38,
0.43,
0.08,
0.06,
0.19,
0.12,
0.43,
0.07,
0.17,
0.14,
0.27,
0.07,
0.12,
0... |
Cc1ccc(CCC(=O)NCc2cccc(-c3ncc[nH]3)c2)cc1 | [
33,
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,
88,
89,
90,
91,
92,
93,
94,
95,
97,
... | [
0,
0.1,
0.08,
0.14,
0.12,
0.13,
0.24,
0.04,
0.07,
0.17,
0.1,
0.09,
0.11,
0.2,
0.15,
0.16,
0.11,
0.06,
0.03,
0.05,
0.16,
0.03,
0.24,
0.07,
0.08,
0.07,
0.08,
0.08,
0.06,
0.04,
0.05,
0.07,
0.06,
0.47,
0.25,
0.34,
0.11,
0.12,
0.09,
0.09,
0.... |
CC=CCC(N)CN1CCCCCCC1C | [
27,
28,
29,
30,
33,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
62,
63,
65,
66,
67,
68,
69,
70,
71,
72,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
95,
96,
97,
98,
99,
108,
110,
111,
112,
113,
... | [
0.03,
0.05,
0.09,
0.08,
0,
0.11,
0.06,
0.3,
0.2,
0.14,
0.23,
0,
0.01,
0.02,
0.04,
0.12,
0.11,
0.27,
0.27,
0.16,
0.08,
0,
0,
0.02,
0.02,
0.09,
0.12,
0.17,
0.2,
0.11,
0.05,
0.04,
0.03,
0.05,
0.05,
0.06,
0.08,
0.1,
0.13,
0.12,
0.08,
0.03... |
CCN(CC#N)C(=O)c1cc(C)c(C#N)c(C)c1 | [
39,
40,
41,
42,
50,
51,
52,
53,
54,
55,
56,
57,
62,
63,
64,
65,
66,
67,
75,
76,
77,
78,
79,
89,
90,
91,
100,
102,
103,
104,
115,
116,
117,
118,
130,
131,
133,
134,
141,
142,
143,
158,
159,
169,
171,
172,
185,
199,
201,
... | [
0.28,
0.2,
0.24,
0.25,
0.13,
0.31,
0.23,
0.04,
0.12,
0,
0.15,
0.23,
0.05,
0.29,
0.13,
0.11,
0.13,
0.09,
0.11,
0.13,
0.46,
0.38,
0.12,
0.04,
0.14,
0.16,
0.03,
0.33,
0.31,
0.06,
0.06,
0.27,
0.06,
0.08,
0.02,
0.27,
1,
0.03,
0,
0.04,
0.06,
... |
CN1CCC12CC(CNCC1CNCCOC1)C2 | [
30,
33,
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,
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,
91,
... | [
0.05,
0.01,
0.12,
0.08,
0.47,
0.76,
0.65,
1,
0.26,
0.1,
0.06,
0.01,
0.05,
0.05,
0.13,
0.06,
0.19,
0.21,
0.5,
0.61,
0.7,
0.49,
0.18,
0.1,
0.08,
0.02,
0.06,
0.15,
0.07,
0.2,
0.23,
0.27,
0.59,
0.41,
0.25,
0.14,
0.11,
0.07,
0.23,
0.09,
0.15... |
OCc1oc(-c2c(F)ccc(F)c2F)nc1C(F)(F)F | [
17,
25,
26,
28,
29,
31,
32,
33,
34,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
49,
50,
51,
52,
53,
54,
55,
56,
57,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
85,
... | [
0.01,
0,
0.03,
0.09,
0.1,
0.31,
0.01,
0.08,
0,
0.02,
0.13,
0.16,
0.22,
0.14,
0.03,
0.09,
0.09,
0.12,
0.05,
0,
0.04,
0.08,
0.26,
0.26,
0.19,
0.19,
0.06,
0.08,
0.12,
0.16,
0.21,
0.22,
0.4,
0.16,
0.11,
0.11,
0.06,
0.17,
0.4,
0.07,
0,
0.0... |
CC1(CN2CC(OCCN)C2)CC1(F)F | [
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,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
... | [
0.12,
0.07,
0.02,
0.02,
0.31,
0.19,
0.49,
0.92,
0.64,
1,
0.35,
0.21,
0.11,
0.13,
0.22,
0.12,
0.22,
0.2,
0.4,
0.28,
0.52,
0.33,
0.11,
0.18,
0.07,
0.07,
0.13,
0.09,
0.18,
0.07,
0.22,
0.29,
0.39,
0.43,
0.24,
0.15,
0.11,
0.19,
0.18,
0.06,
0... |
COc1cc(C#N)ccc1OC(=O)CC1CCCC(OC)C1 | [
27,
29,
33,
39,
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,
86,
87,
88,
89,
91,
92,
93,
94,
95,
96,
97,
... | [
0.05,
0.08,
0.01,
0.13,
0.42,
0.07,
0.15,
0.07,
0.19,
0.12,
0.19,
0.14,
0.24,
0.16,
1,
0.1,
0.13,
0.04,
0.19,
0.05,
0.06,
0,
0.14,
0.04,
0.34,
0.13,
0.14,
0.04,
0.29,
0.11,
0.07,
0.17,
0.1,
0.24,
0.05,
0.24,
0.11,
0.31,
0.03,
0.4,
0.02,... |
CC1(C)COC(C(O)C2CC3(CC3)C2)C1 | [
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,
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,
... | [
0.04,
0.28,
0.09,
0.37,
0.02,
0.22,
0.02,
0.06,
0.5,
0.24,
1,
0.46,
0.81,
0.33,
0.2,
0.02,
0.06,
0.21,
0.12,
0.47,
0.32,
0.81,
0.6,
0.87,
0.39,
0.28,
0.02,
0.04,
0.01,
0.07,
0.31,
0.2,
0.88,
0.54,
0.78,
0.58,
0.34,
0.14,
0.09,
0.07,
0.0... |
CCc1ccnc(C2=CC(N)CC(C)C2)c1 | [
28,
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,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
98,
99,
... | [
0.01,
0.01,
0.02,
0.17,
0.09,
0.24,
0.23,
0.17,
0.28,
0.02,
0.08,
0.2,
0.17,
0.21,
0.13,
0.15,
0.15,
0.1,
0.06,
0.05,
0.18,
0.13,
0.23,
0.12,
0.15,
0.12,
0.06,
0.07,
0.03,
0.08,
0.08,
0.13,
0.26,
0.17,
0.18,
0.14,
0.12,
0.08,
0.06,
0.11,
... |
CCCN(CCCO)C(=O)C1NCCC(C)C1C | [
26,
27,
28,
29,
30,
31,
38,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
66,
67,
68,
69,
70,
71,
72,
73,
74,
77,
79,
80,
81,
82,
83,
84,
85,
86,
87,
89,
91,
95,
96,
97,
98,
99,
100,... | [
0,
0.11,
0.13,
0.13,
0.19,
0.12,
0.03,
0.21,
0.14,
0.75,
0.55,
1,
0.55,
0.38,
0.1,
0,
0.06,
0.06,
0.28,
0.26,
0.63,
0.72,
0.45,
0.45,
0.15,
0.09,
0.02,
0.33,
0.34,
0.4,
0.73,
0.4,
0.37,
0.22,
0.2,
0.04,
0.08,
0.17,
0.18,
0.44,
0.36,
0... |
CC1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)C1C | [
15,
27,
28,
29,
30,
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,
82,
83,
84,
... | [
0,
0.02,
0.04,
0.07,
0.03,
0.07,
0.05,
0.01,
0.08,
0.16,
0.51,
0.29,
0.73,
0.72,
0.56,
0.32,
0.14,
0.2,
0.02,
0.3,
0.36,
0.31,
0.3,
0.27,
0.35,
0.51,
0.43,
0.25,
0.04,
0.03,
0.07,
0.24,
0.38,
0.25,
0.31,
0.14,
0.12,
0.09,
0.17,
0.36,
0.... |
CCC(CCC(C)C)NC(C)C1CCCN1 | [
28,
30,
39,
40,
41,
42,
43,
44,
45,
52,
53,
54,
55,
56,
57,
58,
67,
68,
69,
70,
71,
72,
79,
80,
81,
82,
83,
84,
85,
86,
87,
95,
96,
97,
98,
99,
110,
111,
112,
113,
114,
124,
125,
126,
127,
136,
137,
138,
139,
140,
14... | [
0.07,
0.27,
0.09,
0.01,
0.61,
0.45,
0.69,
0.71,
0.14,
0.05,
0.23,
0.27,
0.63,
0.82,
0.46,
0.37,
0.31,
0.36,
0.31,
0.32,
0.35,
0.61,
0.05,
0.19,
0.31,
0.42,
0.3,
1,
0.52,
0.2,
0.03,
0.27,
0.33,
0.5,
0.2,
0.18,
0.06,
0.2,
0.31,
0.25,
0.41... |
CCC(C)C(C)N1CCC(Oc2ccc(C)cn2)C1 | [
26,
27,
28,
29,
34,
39,
40,
41,
42,
43,
44,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
77,
78,
79,
80,
81,
82,
83,
84,
91,
92,
93,
94,
95,
96,
103,
104,
105,
106,
107,
108,
... | [
0.03,
0.15,
0.09,
0.16,
0.01,
0.24,
0.09,
0.49,
0.37,
0.28,
0.05,
0.03,
0.03,
0.11,
0.17,
0.36,
0.13,
0.52,
0.39,
0.44,
0.18,
0.01,
0.09,
0.1,
0.38,
0.17,
0.22,
0.24,
0.25,
0.22,
0.15,
0.15,
0.2,
0.24,
0.37,
0.31,
0.32,
0.32,
0.13,
0.28,
... |
N#Cc1cc(NC(=O)c2cc(O)nc(O)n2)ncn1 | [
33,
34,
36,
37,
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,
72,
73,
76,
77,
78,
79,
80,
81,
82,
83,
88,
91,
92,
93,
94,
95,
96,
97,
104,
105,
106,
107,
... | [
0.01,
0,
0.08,
0.16,
0.32,
0.53,
0.49,
0.53,
0.19,
0.21,
0.86,
0.14,
0.07,
0.17,
0.4,
0.81,
0.86,
0.46,
0.24,
0.25,
0.32,
0.05,
0.17,
0.33,
0.21,
0.24,
0.47,
0.39,
0.64,
0.22,
0.31,
0.11,
0.09,
0.21,
0.27,
0.58,
0.25,
0.13,
0.05,
0.02,
... |
CC(C)C12CCC(N)(CC3CC3c3ccccc3)C1C2 | [
25,
26,
27,
28,
29,
30,
31,
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,
... | [
0.01,
0.06,
0.25,
0.13,
0.26,
0.09,
0.01,
0.02,
0.03,
0.11,
0.44,
0.24,
0.6,
0.28,
0.5,
0.27,
0.1,
0.01,
0.16,
0.32,
0.18,
0.38,
0.15,
0.42,
0.17,
0.15,
0.06,
0.05,
0.07,
0.21,
0.15,
0.4,
0.21,
0.43,
0.2,
0.31,
0.12,
0.12,
0.1,
0.07,
0.... |
CCC(=O)c1nc2ccc(OC)cc2n1C | [
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,
86,
87,
88,
... | [
0.04,
0,
0.02,
0.08,
0.22,
0.14,
0.25,
0.28,
0.3,
0.16,
0.18,
0.02,
0.02,
0.04,
0.21,
0.29,
0.27,
0.24,
0.13,
0.18,
0.1,
0.37,
0.13,
0.05,
0,
0.08,
0.17,
0.34,
0.26,
0.25,
0.13,
0.17,
0.1,
0.05,
0,
0.03,
0.04,
0.17,
0.18,
0.26,
0.24,
... |
CNC(Cc1sccc1Cl)c1cnc(Cl)n1C | [
12,
14,
15,
18,
26,
27,
28,
29,
30,
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,
... | [
0,
0,
0.16,
0.08,
0.02,
0.06,
0.2,
0.03,
0.12,
0.05,
0.02,
0.14,
0.25,
0.14,
0.23,
0.45,
0.32,
0.38,
1,
0.38,
0.59,
0.49,
0.11,
0.2,
0.03,
0.2,
0.25,
0.4,
0.27,
0.39,
0.35,
0.46,
0.68,
0.59,
0.57,
0.34,
0.14,
0.18,
0.3,
0.44,
0.21,
0.... |
N=C(N)CC1CN(CC2CC3COCCC3O2)C1 | [
16,
27,
28,
29,
30,
31,
33,
36,
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,
... | [
0,
0.01,
0.03,
0.03,
0.11,
0.04,
0,
0.03,
0.21,
0.1,
0.84,
0.53,
0.66,
1,
0.42,
0.16,
0.02,
0.04,
0.07,
0.09,
0.2,
0.2,
0.39,
0.34,
0.68,
0.59,
0.6,
0.44,
0.37,
0.24,
0.12,
0.07,
0.15,
0.11,
0.3,
0.15,
0.46,
0.42,
0.42,
0.51,
0.35,
0.... |
CN(C(=O)c1ccc(F)c(C#N)c1)c1nccn1C | [
33,
34,
36,
37,
38,
39,
40,
41,
42,
43,
44,
50,
51,
52,
53,
54,
55,
56,
57,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
86,
91,
92,
93,
94,
95,
96,
99,
100,
101,
102,
1... | [
0.05,
0.02,
0.01,
0.14,
0.25,
0.41,
0.46,
0.27,
1,
0.35,
0.38,
0.32,
0.44,
0.49,
0.47,
0.41,
0.23,
0.3,
0.26,
0.04,
0.15,
0.27,
0.11,
0.11,
0.31,
0.13,
0.29,
0.11,
0.03,
0.07,
0.1,
0.39,
0.19,
0.13,
0.17,
0.17,
0.31,
0.19,
0.47,
0.07,
0... |
CN(C)c1nc(CC(NN)C2C3CCCC32)ns1 | [
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,
85,
86,
87,
88,
89,
91,
93,
94,
95,
... | [
0.14,
0.06,
0.55,
0.58,
0.2,
0.35,
0.33,
0.17,
0.09,
0.03,
0.05,
0.13,
0.09,
0.2,
0.06,
0.4,
0.27,
0.24,
1,
0.48,
0.18,
0.11,
0.06,
0.02,
0.14,
0.04,
0.28,
0.16,
0.24,
0.29,
0.38,
0.59,
0.36,
0.19,
0.17,
0.11,
0.23,
0.12,
0.22,
0.1,
0.1... |
Cc1ccc(CN2CC(O)C(Oc3ccccc3)C2)o1 | [
27,
29,
30,
31,
37,
38,
39,
40,
41,
42,
43,
44,
47,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
62,
63,
64,
65,
66,
67,
68,
69,
70,
72,
73,
74,
75,
76,
77,
78,
79,
80,
82,
83,
91,
93,
94,
95,
96,
98,
104,
105,
106,
1... | [
0.04,
0.04,
0.05,
0.06,
0.04,
0.1,
0.31,
0.14,
0.27,
0.21,
0.43,
0.03,
0.03,
0.12,
0.25,
0.11,
0.16,
0.1,
0.21,
0.1,
0.08,
0.02,
0,
0.04,
0.1,
0.01,
0.29,
0.33,
0.19,
0.1,
0.13,
0.03,
0.09,
0.11,
0.08,
0.07,
0.03,
0.32,
0.09,
0.03,
0.02... |
N#Cc1cc(CNC2CC(Cn3cccn3)C2)ccn1 | [
26,
27,
28,
29,
30,
33,
34,
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,
88,
89,
90,
91,
92,
93,
94,
95,
... | [
0.06,
0.24,
0.22,
0.15,
0.03,
0.01,
0.01,
0.13,
0.25,
0.77,
0.32,
0.59,
0.2,
0.21,
0.2,
0.11,
0.26,
0.37,
0.37,
0.58,
0.31,
0.36,
0.26,
0.21,
0.15,
0.3,
0.27,
0.65,
0.54,
0.69,
0.45,
0.35,
0.11,
0.03,
0.14,
0.25,
0.25,
0.51,
0.3,
0.34,
... |
CCNC(c1cnn(C)c1)c1nccn2ccnc12 | [
28,
30,
33,
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,
72,
76,
77,
78,
79,
80,
81,
82,
83,
84,
89,
90,
91,
92,
93,
94,
95,
96,
102,
103,
104,
105,
106,
... | [
0.15,
0.01,
0.03,
0.08,
0.2,
0.24,
0.41,
0.74,
0.29,
0.18,
0.01,
0.02,
0.15,
0.28,
0.39,
0.37,
0.22,
0.27,
0.1,
0.04,
0.11,
0.13,
0.24,
0.37,
0.12,
0.18,
0.1,
0.28,
0.15,
0.12,
0.09,
0.15,
0.18,
0.27,
0.28,
0.12,
0.34,
0.21,
0,
0.05,
0.... |
CC1CC(C)C(C)N(CCC(N)c2ccccc2Cl)C1 | [
30,
36,
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,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
89,
90,
91,
92,
94,
95,
96,
... | [
0.02,
0.07,
0.05,
0.3,
0.18,
0.64,
0.83,
0.39,
0.76,
0.09,
0.17,
0.26,
0.09,
0.29,
0.22,
0.87,
0.66,
0.52,
0.39,
0.07,
0.08,
0.25,
0.04,
0.14,
0.07,
0.34,
0.39,
0.61,
0.81,
0.43,
0.15,
0.12,
0.04,
0.21,
0.17,
0.32,
0.16,
0.16,
0.13,
0.24,... |
CCC1(CN(C)CC2CCCOCC2)CCCN1 | [
27,
28,
29,
30,
31,
39,
40,
41,
42,
43,
44,
45,
46,
50,
51,
52,
53,
54,
55,
56,
57,
58,
63,
65,
67,
68,
69,
70,
71,
72,
77,
78,
79,
80,
81,
82,
83,
84,
86,
91,
92,
93,
94,
95,
96,
107,
108,
109,
110,
111,
112,
114,... | [
0.11,
0.01,
0.15,
0.34,
0.04,
0.43,
0.11,
0.75,
0.36,
0.4,
0.16,
0.22,
0.2,
0.02,
0.15,
0.02,
0.29,
0.27,
0.6,
0.51,
0.5,
1,
0.17,
0.32,
0.27,
0.11,
0.28,
0.53,
0.43,
0.31,
0.25,
0.03,
0.26,
0.08,
0.13,
0.09,
0.16,
0.66,
0.04,
0.28,
0.0... |
Cc1cccc(C)c1CC(C)C(=O)c1ccccc1 | [
5,
12,
14,
15,
16,
17,
18,
26,
27,
28,
29,
30,
31,
32,
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,
69,
73,
74,
75,
76,
77,
78,
79,
80,
82,
87,
88,
89,
90,
... | [
0,
0,
0.02,
0.05,
0.01,
0.03,
0.06,
0.05,
0.21,
0.1,
0.17,
0.06,
0.07,
0.02,
0.01,
0.05,
0.23,
0.07,
0.19,
0.03,
0.11,
0.05,
0.03,
0.12,
0.28,
0.1,
0.11,
0.03,
0.11,
0.02,
0.05,
0.01,
0.02,
0.06,
0.15,
0.05,
0.21,
0.07,
0.06,
0.02,
0,
... |
CNc1cc(C(=O)N2CCC(N(C)C)C2C)ncn1 | [
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,
85,
86,
87,
89,
90,
91,
92,
... | [
0,
0.16,
0.1,
0.38,
0.85,
0.42,
1,
0.24,
0.08,
0.09,
0.07,
0.03,
0.12,
0.12,
0.25,
0.27,
0.42,
0.41,
0.41,
0.37,
0.08,
0.12,
0,
0.03,
0.16,
0.06,
0.2,
0.2,
0.27,
0.42,
0.35,
0.5,
0.37,
0.17,
0.11,
0.01,
0.04,
0.1,
0.21,
0.16,
0.23,
0.... |
CCC1CN(CCn2ccnc2C)C(C)(CC)CN1 | [
39,
40,
41,
42,
43,
44,
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,
91,
92,
93,
94,
95,
96,
97,
98,
103,
105,
106,
107,
108,
109,
110,
111,
112,
1... | [
0.16,
0.07,
0.65,
0.41,
0.43,
0.09,
0.07,
0.07,
0.27,
0.26,
0.63,
0.55,
0.17,
0.72,
0.05,
0.05,
0.12,
0.12,
0.41,
0.34,
0.6,
0.5,
0.32,
0.2,
0.11,
0.16,
0.09,
0.28,
0.22,
0.5,
0.43,
0.38,
0.12,
0.18,
0.09,
0.11,
0.27,
0.33,
0.33,
1,
0.5... |
CCc1cccnc1C(N)CC1CC(F)(F)C1 | [
18,
26,
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,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
... | [
0.01,
0.04,
0.18,
0.23,
0.3,
0.67,
0.06,
0.09,
0.03,
0.19,
0.86,
0.31,
0.85,
0.78,
0.72,
0.85,
0.11,
0.02,
0.46,
0.85,
0.47,
0.56,
0.37,
0.28,
0.63,
0.85,
0.32,
0.15,
0,
0.18,
0.48,
0.38,
0.49,
0.55,
0.72,
0.69,
0.5,
1,
0.41,
0.37,
0.13... |
CC(=O)N(C)CCN1CCC2(CCC(O)C2)CC1 | [
26,
28,
30,
36,
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,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
91,
92,
93,
94,
95,
... | [
0.02,
0.06,
0.08,
0.03,
0.04,
0.23,
0.16,
0.5,
1,
0.91,
0.73,
0.43,
0.18,
0.08,
0.15,
0.14,
0.31,
0.35,
0.42,
0.82,
0.46,
0.61,
0.01,
0.13,
0.05,
0.18,
0.1,
0.26,
0.29,
0.23,
0.42,
0.37,
0.28,
0.19,
0.17,
0.17,
0.06,
0.17,
0.19,
0.19,
0... |
CNC(c1ncccn1)C(C)(O)c1cncc(C)n1 | [
28,
33,
38,
39,
40,
41,
42,
43,
44,
50,
51,
52,
53,
54,
56,
57,
58,
59,
65,
66,
67,
68,
72,
76,
77,
78,
79,
80,
81,
82,
83,
93,
94,
95,
96,
107,
108,
119,
121,
125,
135,
136,
137,
138,
190,
200,
203,
215,
226,
227,
2... | [
0.12,
0.01,
0.02,
0.12,
0.18,
0,
0.37,
0.17,
0.15,
0.07,
0.33,
0.64,
0.55,
0.65,
0.13,
0.38,
0.46,
0.12,
0.25,
0.79,
0.49,
0.34,
0.04,
0.29,
0.23,
0.1,
0.44,
0.04,
0.33,
0.77,
0.32,
0.39,
0.19,
0.67,
0.1,
0.55,
1,
0.45,
0.3,
0.36,
0.21,... |
CC1(C)CCC(C(C)(OCCN)C2=COCC2)CC1 | [
16,
17,
18,
27,
28,
29,
30,
31,
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,
0.02,
0.04,
0.08,
0.12,
0.22,
0.52,
0.04,
0.05,
0.41,
0.21,
1,
0.39,
0.72,
0.31,
0.24,
0.14,
0.11,
0.18,
0.14,
0.37,
0.24,
0.78,
0.61,
0.93,
0.78,
0.27,
0.08,
0.03,
0.08,
0.13,
0.05,
0.23,
0.17,
0.47,
0.3,
0.64,
0.42,
0.37,
0.64,
0.2... |
Cc1cc(C2CCCCN2CCCCCCO)n[nH]1 | [
15,
17,
18,
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,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
89,
90,
91,
... | [
0.08,
0,
0,
0.08,
0.3,
0.18,
0.35,
0.22,
0.27,
0.01,
0.02,
0.1,
0.53,
0.26,
1,
0.9,
0.63,
0.59,
0.28,
0.13,
0.19,
0.15,
0.3,
0.51,
0.65,
0.7,
0.27,
0.03,
0.07,
0.02,
0.11,
0.09,
0.26,
0.16,
0.41,
0.42,
0.41,
0.2,
0.13,
0.03,
0.01,
0.2... |
CC(C)c1cc(C(=O)N2CCC(C)(C#N)C2)cc(N)n1 | [
33,
34,
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,
73,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
102,
103... | [
0.02,
0.01,
0,
0.13,
0.11,
0.32,
0.35,
0.42,
0.28,
0.05,
0.06,
0.13,
0.16,
0.22,
0.17,
0.26,
0.24,
0.16,
0.01,
0.12,
0.11,
0.16,
0.16,
0.17,
0.13,
0.08,
0.11,
0.08,
0.05,
0.02,
0.14,
0.21,
0.17,
0.17,
0.16,
0.13,
0.09,
0.03,
0.08,
0.04,
... |
Cc1ccc(NN=C2CCOC2=O)cc1 | [
14,
15,
17,
18,
26,
27,
28,
29,
30,
31,
32,
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,
76,
77,
78,
79,
... | [
0.01,
0.03,
0,
0.02,
0.05,
0.16,
0.11,
0.12,
0.03,
0.02,
0.01,
0.03,
0,
0.05,
0.1,
0.34,
0.14,
0.26,
0.28,
0.27,
0.17,
0.08,
0.04,
0.2,
0.38,
0.28,
0.26,
0.11,
0.32,
0.11,
0.06,
0.04,
0.02,
0.03,
0.03,
0.12,
0.21,
0.07,
0.39,
0.12,
0.08... |
Cc1c(Cl)nnc(OC2CNCCC2C)c1C | [
15,
26,
27,
28,
29,
30,
33,
34,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
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,
82,
... | [
0.01,
0.05,
0.14,
0.16,
0.2,
0.03,
0.08,
0,
0.08,
0.07,
0.22,
0.75,
0.38,
0.75,
0.63,
0.42,
0.27,
0.21,
0.12,
0.03,
0.14,
0.3,
0.55,
0.41,
0.47,
0.62,
0.82,
0.98,
0.68,
0.09,
0.01,
0.07,
0.21,
0.42,
0.28,
0.51,
0.39,
0.49,
0.51,
0.07,
0... |
CN(CC1(N)CCOCC1)C1CCC(CO)CC1 | [
14,
15,
16,
17,
18,
19,
25,
26,
27,
28,
29,
30,
31,
32,
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,
... | [
0.04,
0.18,
0.04,
0.09,
0.2,
0.05,
0.02,
0.16,
0.54,
0.55,
0.68,
0.75,
0.5,
0.07,
0.07,
0.01,
0.01,
0.05,
0.09,
0.43,
0.18,
0.8,
0.79,
1,
1,
0.5,
0.17,
0.03,
0.04,
0.07,
0.13,
0.08,
0.32,
0.33,
0.61,
0.74,
0.69,
0.28,
0.29,
0.26,
0.2,
... |
CC(C)C(C)CNCc1snc(Cl)c1Cl | [
27,
29,
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,
... | [
0.06,
0.03,
0.02,
0.07,
0.19,
0.09,
0.15,
0.4,
0.19,
1,
0.39,
0.89,
0.48,
0.39,
0.19,
0.27,
0.08,
0.16,
0.11,
0.14,
0.1,
0.21,
0.12,
0.57,
0.39,
0.2,
0.12,
0.09,
0.21,
0.21,
0.16,
0.13,
0.1,
0.13,
0.03,
0.12,
0.15,
0.27,
0.3,
0.1,
0.3,
... |
CN1CCCCC1C(=O)N1CCC(c2cccnc2)CC1 | [
33,
38,
39,
40,
41,
42,
43,
44,
45,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
60,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
74,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
89,
90,
91,
92,
93,
94,
95,
96,
97,
... | [
0.05,
0.06,
0.33,
0.16,
0.51,
0.89,
0.34,
0.37,
0.19,
0.04,
0.02,
0.3,
0.43,
0.27,
0.26,
0.39,
0.48,
0.91,
0.69,
0.29,
0.02,
0.12,
0.31,
0.25,
0.37,
0.33,
0.42,
0.5,
0.36,
0.53,
0.18,
0.05,
0.1,
0.14,
0.24,
0.62,
0.51,
0.29,
0.16,
0.86,
... |
CCc1nn(C)c(C(=O)N2C(C)CCC2CC)c1N | [
33,
34,
36,
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,
77,
78,
79,
80,
81,
82,
83,
84,
85,
92,
93,
94,
95,
96,
97,
98,
99,
105,
106,
107,
108,
... | [
0.02,
0.03,
0,
0.04,
0.07,
0.31,
0.18,
0.55,
0.4,
0.33,
0.23,
0.06,
0.03,
0.07,
0.18,
0.19,
0.33,
0.33,
0.59,
0.49,
0.24,
0.1,
0.07,
0.05,
0.22,
0.26,
0.19,
0.36,
0.34,
0.36,
0.18,
0.16,
0.19,
0.27,
0.33,
0.28,
0.26,
0.28,
0.29,
0.07,
0... |
CN1CCCC1CCN1CCCC2(CNC2)C1 | [
30,
33,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
65,
66,
67,
68,
69,
70,
71,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
93,
94,
95,
96,
97,
98,
99,
103,
104,
107,
108,
109,
... | [
0.02,
0.02,
0.02,
0.02,
0.05,
0.27,
0.17,
0.59,
0.91,
0.38,
0.23,
0.15,
0.01,
0.02,
0.01,
0.05,
0.09,
0.26,
0.24,
0.46,
0.23,
0.2,
0.43,
0.08,
0.03,
0.2,
0.23,
0.28,
0.48,
0.08,
0.02,
0.01,
0.1,
0.15,
0.22,
0.24,
0.52,
0.26,
0.99,
0.27,
... |
CCc1nc(NCCC(C)C(=O)O)cc(=O)[nH]1 | [
17,
27,
28,
30,
36,
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,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
91,
92,
93,
94,
95,
96,
97,
... | [
0.03,
0.02,
0.06,
0.1,
0.02,
0.05,
0.4,
0.23,
0.89,
0.81,
0.97,
0.95,
0.3,
0.03,
0.02,
0.14,
0.17,
0.46,
0.49,
0.85,
0.62,
0.59,
0.58,
0.21,
0.29,
0.18,
0.17,
0.58,
0.8,
0.91,
0.61,
0.5,
0.26,
0.52,
0.26,
0.16,
0.15,
0.18,
0.19,
0.27,
0... |
CC1C(CCC(O)c2ccccc2Cl)C1(F)F | [
26,
27,
28,
29,
30,
31,
33,
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,
... | [
0.02,
0.15,
0.07,
0.12,
0.11,
0.1,
0.03,
0.11,
0.07,
0.47,
0.19,
0.78,
0.53,
0.56,
0.66,
0.43,
0.08,
0.2,
0.34,
0.58,
0.23,
0.4,
0.38,
1,
0.46,
0.65,
0.29,
0.14,
0.03,
0.01,
0.14,
0.43,
0.2,
0.36,
0.2,
0.62,
0.6,
0.43,
0.09,
0.12,
0.35,... |
CCCN=c1nc(N2CCCC2)[nH]c(N2CCC2C)n1 | [
12,
14,
15,
16,
17,
18,
25,
26,
27,
28,
29,
30,
32,
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,
76,
77,
78,
79,
80,
81,
82,
83,
... | [
0,
0.01,
0.04,
0,
0.01,
0.03,
0.01,
0.05,
0.19,
0.15,
0.19,
0.07,
0,
0.04,
0.02,
0,
0.03,
0.35,
0.21,
0.7,
0.69,
0.44,
0.34,
0.05,
0.03,
0.08,
0.11,
0.27,
0.34,
0.64,
0.23,
0.18,
0.08,
0.07,
0.09,
0.02,
0.06,
0.11,
0.1,
0.22,
0.44,
0.... |
CC(C)c1ccccc1COCC12CC(CCN1)C2 | [
30,
33,
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,
80,
81,
82,
83,
84,
85,
86,
... | [
0.14,
0.01,
0.01,
0.04,
0.12,
0.04,
0.09,
0.37,
0.18,
0.54,
0.37,
0.34,
0.28,
0.32,
0.07,
0.05,
0.18,
0.37,
0.2,
0.36,
0.18,
0.46,
0.42,
0.34,
0.17,
0.12,
0.12,
0.07,
0.08,
0.32,
0.18,
0.46,
0.2,
0.25,
0.24,
0.17,
0.31,
0.15,
0.14,
0.1,
... |
NNc1cc(NC(CC2CC2)C2CC2)ncn1 | [
26,
27,
28,
29,
30,
33,
34,
39,
40,
41,
42,
43,
44,
45,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
60,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
91,
92,
93,
94,
... | [
0,
0.08,
0.12,
0.06,
0.18,
0.04,
0.02,
0.43,
0.24,
1,
0.41,
0.65,
0.34,
0.25,
0.03,
0.02,
0.03,
0.12,
0.2,
0.21,
0.5,
0.5,
0.94,
0.65,
0.26,
0.22,
0.09,
0.06,
0.11,
0.06,
0.3,
0.3,
0.78,
0.79,
0.63,
0.35,
0.15,
0.38,
0.09,
0.17,
0.09,
... |
CCC1NC(CC(C)C)N(C2COC3CC2C3)C1=O | [
27,
28,
29,
30,
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,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
104,
10... | [
0.11,
0.07,
0.18,
0.12,
0.09,
0.04,
0.32,
0.26,
0.19,
0.3,
0.01,
0.01,
0.06,
0.08,
0.2,
0.22,
0.27,
0.38,
0.38,
0.21,
0.07,
0.01,
0.05,
0.11,
0.35,
0.31,
0.31,
0.41,
0.27,
0.03,
0.11,
0.04,
0.22,
0.29,
0.22,
0.35,
0.25,
0.29,
0.19,
0.23,
... |
O=C(O)C1CCN(S(=O)C2CCCC2)CC1 | [
18,
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,
0.06,
0.17,
0.14,
0.26,
0.1,
0.02,
0.02,
0.07,
0.03,
0.05,
0.04,
0.08,
0.61,
0.29,
1,
0.58,
0.41,
0.47,
0.7,
0.22,
0.25,
0.09,
0.08,
0.14,
0.2,
0.14,
0.46,
0.5,
0.99,
0.7,
0.33,
0.19,
0.12,
0.19,
0.2,
0.03,
0.18,
0.11,
0.4,
0.18,
... |
CC(C)C(C)(N)CN(C)C1CCCc2ccccc21 | [
27,
28,
29,
30,
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,
81,
82,
83,
84,
85,
86,
87,
89,
90,
91,
92,
95,
96,
... | [
0.08,
0.09,
0.01,
0.26,
0.25,
0.16,
0.5,
0.54,
0.55,
0.59,
0.21,
0.05,
0,
0.09,
0.01,
0.21,
0.12,
0.29,
0.42,
0.54,
0.85,
0.18,
0.08,
0.04,
0.09,
0,
0.33,
0.07,
0.24,
0.15,
0.14,
0.53,
0.12,
0.08,
0.12,
0.08,
0.06,
0.33,
0.18,
0.25,
0.1... |
CCCC1CCC(C(N)c2c(C)nn(C)c2C)CC1 | [
27,
28,
29,
30,
31,
32,
33,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
74,
77,
78,
79,
80,
81,
82,
83,
84,
85,
91,
92,
... | [
0.09,
0.07,
0.22,
0.18,
0.03,
0.01,
0.05,
0.05,
0.01,
0.03,
0.37,
0.14,
0.91,
0.45,
1,
0.48,
0.26,
0.06,
0.07,
0.03,
0.09,
0.18,
0.16,
0.4,
0.34,
0.88,
0.98,
0.57,
0.15,
0.03,
0.07,
0.13,
0.11,
0.29,
0.28,
0.58,
0.43,
0.57,
0.46,
0.13,
... |
CCCOC1CCN(C(C)C(CC)NC)C1 | [
27,
29,
30,
39,
40,
41,
42,
43,
44,
45,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
65,
67,
68,
69,
70,
71,
72,
77,
82,
83,
84,
85,
86,
87,
96,
97,
98,
99,
100,
101,
102,
111,
112,
113,
114,
115,
122,
126,
127,
128,
... | [
0.01,
0.07,
0.03,
0.13,
0.05,
0.39,
0.37,
0.29,
0.44,
0.02,
0.01,
0.02,
0.02,
0.13,
0.08,
0.31,
0.34,
0.49,
0.89,
0.18,
0,
0,
0.03,
0.1,
0.17,
0.31,
0.11,
0.03,
0.01,
0.17,
0.12,
0.08,
0.25,
0.39,
0.07,
0.12,
0.09,
0.27,
0.07,
1,
0.39,
... |
CCNC(C)c1c(F)cccc1N1CCC(C)(F)CC1 | [
17,
18,
27,
28,
29,
33,
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,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
... | [
0.01,
0.02,
0.01,
0.03,
0.04,
0.02,
0.04,
0.01,
0.08,
0.26,
0.19,
0.42,
0.4,
0.89,
0.46,
0.24,
0.11,
0.02,
0.16,
0.19,
0.12,
0.3,
0.19,
0.44,
0.65,
0.34,
0.33,
0.2,
0.12,
0.04,
0.14,
0.16,
0.1,
0.2,
0.26,
0.28,
0.35,
0.38,
0.49,
0.22,
0... |
N#CC(C(=O)C1CC(F)C1)c1cccc(Cl)c1F | [
26,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
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,
... | [
0.02,
0.04,
0.01,
0.06,
0.11,
0.11,
0.2,
0.39,
0.22,
0.19,
0.13,
0.22,
0.24,
0.11,
0.05,
0.02,
0.11,
0.35,
0.4,
0.2,
0.28,
0.1,
0.14,
0.09,
0.16,
0.1,
0.2,
0.32,
0.45,
0.22,
0.25,
0.15,
0.14,
0.21,
0.48,
0.13,
0.07,
0.08,
0.32,
0.32,
0.... |
CCC(C(C)CN(C)C)N(C)CC(N)C(C)F | [
15,
18,
26,
27,
28,
29,
30,
33,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
62,
65,
67,
68,
69,
70,
71,
72,
73,
74,
75,
77,
78,
79,
80,
82,
84,
85,
86,
87,
88,
89,
... | [
0.05,
0.01,
0.01,
0.07,
0.06,
0.13,
0.33,
0,
0,
0.01,
0.12,
0.06,
0.34,
0.49,
0.33,
0.48,
0.13,
0.05,
0.01,
0.01,
0.03,
0.03,
0.02,
0.07,
0.1,
0.2,
0.3,
0.24,
1,
0.19,
0.06,
0.02,
0.02,
0.05,
0.12,
0.06,
0.2,
0.22,
0.13,
0.07,
0.08,
0... |
COc1ccc2c(O)nn(C(=O)C3CC3C(C)C)c2c1 | [
27,
29,
33,
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,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
... | [
0.09,
0.03,
0,
0.07,
0.34,
0.16,
0.6,
0.16,
1,
0.17,
0.1,
0.14,
0.27,
0.29,
0.38,
0.15,
0.46,
0.07,
0.12,
0.01,
0.1,
0.26,
0.18,
0.31,
0.19,
0.28,
0.13,
0.35,
0.06,
0.19,
0.04,
0.09,
0.3,
0.23,
0.48,
0.4,
0.39,
0.09,
0.09,
0.02,
0.07,
... |
COc1ccc(-c2csc(CC#N)n2)cc1Cl | [
15,
26,
33,
34,
35,
36,
37,
38,
39,
40,
41,
43,
45,
47,
49,
50,
51,
52,
53,
54,
55,
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,
... | [
0.02,
0,
0.03,
0.02,
0.04,
0.07,
0.07,
0.14,
0.23,
0.13,
0.05,
0.07,
0.28,
0.06,
0.06,
0.17,
0.19,
0.09,
0.09,
0.07,
0.02,
0.03,
0.05,
0.02,
0.05,
0.1,
0.21,
0.29,
0.15,
0.11,
0.1,
0.04,
0,
0.19,
0.14,
0.04,
0.03,
0.09,
0.15,
0.21,
0.17... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.