SELFIES
stringlengths 4
5.02k
| input_ids
sequencelengths 3
510
| token_type_ids
sequencelengths 3
510
| special_tokens_mask
sequencelengths 3
510
| attention_mask
sequencelengths 3
510
| length
int64 3
510
|
---|---|---|---|---|---|
[C][C][=C][C][=C][Branch2][=Branch1][#Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch2][Branch1][Ring2][O][C][C][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][C][=C][Ring1][O][=N][C][Branch1][S][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=N][=N][Ring2][Ring2][O][C][=C][Ring2][Ring2][P] | [
4,
3338,
1460,
2317,
2492,
2300,
2483,
2331,
3664,
3780,
2886,
2345,
2692,
2435,
3519,
2351,
1463,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 |
[C][C][Branch1][S][C][N][C][C][Branch1][Ring1][C][O][C][C][C][C][C][Ring1][Branch2][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | [
4,
2298,
1447,
2361,
2309,
3004,
3363,
2411,
2674,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 |
[C][C][C][C][C][C][C][C][N][Branch1][=Branch2][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch2][=Branch1][#Branch1][/N][=C][/C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Ring1][Branch2][C][C][=N][C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][C][C][C][C][=C][C][=Branch1][C][=O][N][Ring1][P][Ring2][Ring2][#Branch1][=C][C][Branch1][C][Cl][=C][Ring2][Ring2][#C][O] | [
4,
2423,
2423,
1448,
2350,
2423,
2571,
2302,
2317,
2511,
1455,
1481,
1445,
1469,
1447,
2327,
2494,
1445,
2307,
2308,
3611,
2312,
2914,
2353,
2298,
2407,
2600,
2335,
2423,
2373,
2304,
3081,
3135,
2329,
2333,
2352,
1462,
1453,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 39 |
[C][N][O][C][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | [
4,
2657,
2331,
2366,
2646,
5
] | [
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1
] | 6 |
[C][O][C@H1][Branch1][C][C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@H1][Branch1][C][C][N][C][C@H1][C][C@@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][C][Branch1][C][C][=C][Ring2][Ring1][N][C] | [
4,
2334,
1465,
2312,
2358,
2934,
1465,
2312,
2976,
2737,
1446,
2474,
2487,
2302,
2310,
2492,
2694,
1444,
2449,
2437,
2303,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 |
[C][C][C][C][N][C][C][Ring1][Branch1][N][Branch1][Ring1][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | [
4,
2423,
2309,
2340,
1448,
2953,
2310,
2408,
2454,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 |
[C][C][Branch1][C][C][N][Branch1][C][C][C][C][C][C][N][C][=N][C][=C][Ring1][Branch1][C][C][C][C][N][C][Ring1][=Branch1] | [
4,
2550,
2455,
2423,
2348,
2315,
2312,
2298,
2303,
2332,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 11 |
[C][O][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][N][C][=N][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][=N][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][=C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][C] | [
4,
3436,
2719,
1468,
1450,
2526,
3337,
2300,
2806,
2815,
2695,
2887,
3634,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[C][N][C][=C][N][=C][Ring1][Branch1][C][N][C][Branch2][Branch1][=Branch1][C][C][C][N][C][=N][C][Branch1][P][N][C][C][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#C][=N][C][=C][Ring2][Ring2][Branch2][C][C][C][C][Ring1][=Branch1] | [
4,
1444,
2342,
2979,
2303,
2540,
2337,
3479,
4008,
2695,
2444,
2479,
1462,
1449,
3164,
2423,
2332,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 |
[N][C][=N][C][Branch2][Ring2][=Branch2][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][#Branch2][O][C][=C][C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][B][Branch1][C][O][C][C][Ring1][O][C][Ring2][Ring1][Ring1][=C][S][Ring2][Ring1][O] | [
4,
2305,
2650,
2298,
2488,
2307,
1460,
3945,
1450,
1458,
2319,
2301,
2302,
1453,
1453,
1483,
2593,
1446,
2318,
2437,
1446,
2584,
2437,
1453,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 25 |
[C][#C][C][O][C][=C][C][=C][C][Branch2][Branch1][N][C][N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][=N][C][Branch2][Ring1][Branch2][N][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][S][=C][Ring2][Ring2][Branch2] | [
4,
3725,
3509,
3722,
2948,
2304,
2843,
2490,
2658,
2431,
2381,
2308,
1475,
2349,
2448,
2901,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[C][C][C][=C][Branch2][Ring2][P][N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][Branch2][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring2][#Branch1] | [
4,
2298,
2299,
2482,
3029,
2512,
2969,
3718,
2349,
2363,
1453,
1448,
2643,
3320,
1455,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[O][=C][O][C][C][=C][C][Branch2][Branch1][#Branch2][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][C][=N][N][=C][C][=Branch1][C][=O][NH1][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][=N][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][P][=C][C][=C][Ring2][Ring2][Branch2][Ring2][Ring2][O] | [
4,
3692,
2331,
2329,
2562,
2378,
3297,
3290,
3299,
2432,
2327,
2472,
2592,
2363,
1463,
2906,
2888,
1453,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 |
[C][C][O][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][=N][C][Branch2][Ring1][=Branch2][N][C][=N][NH1][C][=C][Branch1][C][Cl][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=N][Ring1][#Branch2][=N][C][Branch2][Ring1][#C][N][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][Ring2][Ring2][=Branch1] | [
4,
2499,
1448,
2335,
2337,
2715,
2622,
2677,
3544,
2299,
2472,
2315,
2489,
3311,
2658,
2431,
2381,
2492,
2370,
2714,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 |
[O][=C][Branch2][Branch1][Branch2][C][O][C][C@H1][C][C][C][N][Ring1][Branch1][C][=N][C][Branch1][#C][N][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][=N][C][Branch2][Ring1][C][N][C][C][N][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][=N][Ring2][Ring1][=N][N][Dy] | [
4,
3692,
2520,
2354,
1465,
2739,
2487,
2992,
2564,
3279,
2773,
3929,
2313,
2409,
1459,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][C][=C][C][=C][Branch1][=Branch1][C][=Ring1][#C][Ring1][=Branch1][C][C][O][Ring1][=Branch1] | [
4,
2298,
2890,
2643,
1449,
2327,
2521,
1468,
1462,
2332,
2499,
2332,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 13 |
[C][O][C][=C][C][=C][Branch2][Branch1][O][N][C][=N][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Dy][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1][=N][Ring2][Ring1][S][N][=C][Ring2][Ring2][#Branch1] | [
4,
2679,
1453,
2648,
2366,
2472,
2503,
2314,
2961,
3885,
2448,
2635,
1455,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | [
4,
2298,
2860,
2312,
3061,
2337,
2860,
3237,
2497,
3134,
3362,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 |
[O][=C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][S][O] | [
4,
3692,
2317,
2333,
2329,
1447,
2361,
2302,
3740,
3483,
1453,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 |
[C][C][C][C][=N][N][Branch1][Ring1][C][F][C][=Ring1][#Branch1] | [
4,
2423,
2409,
2335,
1444,
1456,
1444,
3129,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 9 |
[C][C][C][N][C][Branch1][S][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1] | [
4,
2337,
2477,
1457,
2310,
2384,
3109,
3668,
2423,
2332,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 11 |
[O][=C][NH1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][O][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | [
4,
3692,
3104,
2412,
3695,
1444,
2535,
2665,
2401,
1456,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 11 |
[C][O][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][=N][C][Branch2][Ring1][O][N][C@@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][C] | [
4,
2389,
3428,
2383,
2425,
3371,
3073,
3634,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 9 |
[C][C][Branch1][C][C][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | [
4,
2914,
2307,
1448,
2811,
1447,
1449,
2811,
2554,
2315,
2329,
1449,
2401,
1466,
2367,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][C][=C][C][Branch2][Branch1][=C][N][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N][=N][C][Branch2][Ring1][=Branch1][N][C][=C][Branch1][C][Br][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][Ring1][=C][N][=C][Ring2][Ring2][#Branch2][Br] | [
4,
2373,
2972,
3126,
2310,
3090,
2442,
2347,
2591,
3103,
2514,
1445,
2635,
1460,
1467,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][=C][Branch1][C][Cl][C][N][C][=N][C][Branch1][#C][N][C][C][Branch1][Ring1][O][C][C][C][C][O][C][Ring1][Branch1][=N][C][Branch2][Ring1][Ring1][N][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][N] | [
4,
2299,
2525,
2513,
3600,
3023,
2385,
2342,
2347,
2549,
2363,
1448,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 13 |
[C][C][C][=C][Branch2][Branch1][Ring1][N][C][=N][C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][=N][C][Branch2][Ring1][N][N][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=N][Ring2][Ring1][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=Ring2][Ring2][=Branch1] | [
4,
2298,
2299,
2473,
2623,
3227,
3179,
2658,
2431,
2381,
2472,
2592,
2313,
2409,
2521,
2356,
3320,
1450,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 |
[O][=C][Branch1][Ring1][N][Dy][C@@H1][C][=C][C@H1][Branch2][Branch1][Branch1][N][C][=N][C][Branch2][Ring1][C][N][C][C][N][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][=N][C][Branch2][Ring1][Ring2][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][S][C][Ring2][Ring2][=Branch1] | [
4,
3692,
2335,
1448,
1459,
1464,
2299,
1465,
2517,
2439,
2348,
2343,
3016,
3282,
3604,
2415,
2304,
2401,
3181,
3098,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 |
[C][C][=N][N][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1] | [
4,
2298,
2409,
2356,
2333,
2910,
2488,
2327,
2357,
2405,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 11 |
[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=C][C][N][C][C][Branch1][C][O][C][N][Branch1][C][C][C][=C][C][=C][Ring1][#C][Ring2][Ring1][=Branch1] | [
4,
2298,
2327,
2357,
2317,
1447,
2329,
2309,
2512,
2455,
2310,
1446,
1462,
1451,
2332,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][=C][C][C][C@H1][C@@H1][Branch2][Branch1][=N][C@@H1][O][C@][Branch2][Ring2][=C][C][C@H1][Branch1][C][C][C@H1][Branch1][S][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][P][C@H1][Ring2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring2][C][C][C][Ring2][Ring2][=Branch1][Branch1][C][C][C] | [
4,
2420,
1465,
1464,
2885,
1464,
1453,
1477,
2328,
2329,
1465,
2312,
1465,
1447,
1457,
2446,
2298,
2401,
1464,
3081,
1465,
1451,
2367,
2446,
2298,
3136,
2715,
2324,
2337,
3098,
2356,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 32 |
[C][C][C][C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][C][#C][C][=Ring1][S][O][C][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Ring1][P][=O] | [
4,
2423,
2299,
2307,
1455,
1444,
2535,
2492,
2461,
2372,
1468,
1457,
2331,
2298,
3330,
2312,
1447,
1463,
2497,
3134,
2331,
2839,
1444,
3081,
1454,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 26 |
[O][B][Branch1][C][O][C][=C][C][Branch2][Ring1][#Branch2][C][N+1][=C][C][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring1][S][=C][C][Branch2][Ring1][#Branch2][C][N+1][=C][C][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring1][S][=C][Ring2][Ring2][Branch2] | [
4,
1453,
1483,
2535,
2317,
2307,
3439,
1471,
1445,
2299,
1447,
1462,
2310,
2497,
2699,
2315,
1457,
2329,
2307,
3439,
1471,
1445,
2299,
1447,
1462,
2310,
2497,
2699,
2315,
1457,
2901,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 32 |
[C][C][=C][C][Branch2][Branch1][=Branch1][C][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][C][=N][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][=Branch2][=N][C][Branch2][Ring1][Ring1][N][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][C][C][C][Ring1][O][=N][Ring2][Ring1][=C][=C][C][=C][Ring2][Ring2][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | [
4,
2373,
3284,
3443,
3150,
3087,
2942,
2385,
2998,
2571,
2443,
2403,
2906,
1450,
2519,
2893,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[N][#C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=N][C][Branch2][Ring1][Branch2][N][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][=N][C][Branch2][Ring1][C][N][C][=C][N][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring1][#Branch2][=N][Ring2][Ring1][S] | [
4,
1448,
1462,
3890,
2526,
2818,
3354,
2841,
2395,
2836,
2326,
2489,
2448,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[C][C][=C][C][=C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][Ring1][Branch2][C][=C][Ring2][Ring1][Branch2] | [
4,
2381,
2307,
1462,
2415,
2304,
2401,
2342,
2629,
2459,
2299,
1451,
2353,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[C][C][=C][C][Branch1][Ring1][C][#N][=C][Branch2][Branch1][Ring1][N][C][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][Branch1][C][Br][=C][Branch1][C][F][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][C][Branch1][#C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][#N][=N][Ring2][Ring1][=N][S][Ring2][Ring2][Branch1] | [
4,
2373,
3391,
2473,
3601,
2493,
2325,
3103,
3598,
2416,
2435,
1457,
3106,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][P][N][C][=N][C][Branch1][#Branch2][N][C][C][N][=C][O][N][=Ring1][Branch1][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][=N][=N][Ring2][Ring1][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring2][=Branch1] | [
4,
2729,
2482,
2802,
3854,
2508,
3267,
2326,
2665,
2835,
2472,
3679,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 13 |
[C][O][C][=Branch1][C][=O][C][C][N][=C][Branch2][Ring2][#C][N][C][=N][C][Branch1][#C][N][C][C][C][Branch1][C][O][C][C][C][C][C][Ring1][Branch1][=N][C][Branch2][Ring1][C][N][C@H1][C][C][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][Ring1][#Branch2][=N][Ring2][Ring1][O][S][C][=Ring2][Ring1][P][C] | [
4,
2637,
2339,
2524,
2982,
2593,
3009,
2395,
2658,
3484,
2326,
3256,
2380,
2361,
1474,
3081,
1444,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 |
[C][#C][C][C@@][Branch1][C][C][Branch2][Ring2][#Branch1][N][C][=N][C][Branch1][#Branch2][N][C][C][S][=Branch1][C][=O][C][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][Branch2][=N][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy] | [
4,
2615,
2796,
2802,
3675,
2886,
3452,
2878,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 9 |
[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Branch1][N][C][C@H1][Branch2][Ring2][P][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][Branch1][S][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][Ring2][Ring1][=N][C][=Branch1][C][=O][N][Dy][C][=C][Ring2][Ring2][#Branch2] | [
4,
2727,
3509,
3549,
3443,
3347,
3535,
3872,
3553,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 |
[N][#C][C][=C][Branch2][Ring2][O][N][C][=N][C][Branch1][#Branch2][N][C][C][=C][N][=N][S][Ring1][Branch1][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=Branch2][C][C][C][Ring2][Ring1][#C] | [
4,
1448,
1462,
2299,
2567,
2469,
3124,
3380,
2790,
2493,
2470,
2363,
1458,
2337,
2437,
1462,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[O][=C][Branch2][Ring1][C][C][C][=C][Branch1][C][O][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C@H1][C][C][O][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][Ring1][O] | [
4,
3692,
2307,
2298,
2299,
2535,
3827,
2370,
2332,
2658,
2499,
3201,
2549,
2443,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][#C][C][=C][C][C][C][C][Ring1][=Branch1] | [
4,
2358,
2476,
2715,
1462,
2420,
3082,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1
] | 8 |
[O][=C][Branch1][Ring1][N][Dy][C][Branch2][Ring2][P][N][C][=N][C][Branch1][P][N][C][C][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][=Branch1][Ring1][Ring1][=N][C][Branch2][Ring1][C][N][C][=N][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][=N][Ring2][Ring1][O][C][C][C][Ring2][Ring1][S] | [
4,
3692,
2335,
1448,
1459,
1444,
2482,
3599,
3968,
3322,
2539,
2405,
2313,
2949,
2437,
1457,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | [
4,
2498,
2406,
2386,
2523,
2310,
2429,
2833,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 9 |
[C][O][C][=C][N][=C][Branch2][Ring2][N][N][C][=N][C][Branch1][=C][N][C][C][C][C][C][C][C][Ring1][Ring1][C][Ring1][#Branch1][=N][C][Branch1][P][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=Branch2][N][=C][Ring2][Ring1][S] | [
4,
3416,
2573,
3102,
4009,
2850,
2399,
2339,
2437,
1457,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 11 |
[O][=C][Branch1][Ring1][N][Dy][C@@H1][C][=C][Branch2][Ring2][#Branch2][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][=C][Ring1][S][N][=C][Ring2][Ring1][=Branch1][C][N][Ring2][Ring1][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | [
4,
3692,
2335,
1448,
1459,
1464,
2299,
2597,
2310,
2307,
1445,
2310,
2307,
3037,
3711,
2942,
2315,
1457,
2339,
1451,
2396,
1448,
2437,
2446,
2358,
2310,
2370,
2332,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 29 |
[C][C][=C][Branch2][Ring1][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C][C][=C][C][=C][Ring2][Ring1][Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S+1][Ring1][#Branch2][O-1] | [
4,
2343,
2307,
2329,
3334,
3334,
2313,
2381,
1451,
2353,
2327,
2357,
1485,
2368,
1470,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C] | [
4,
2571,
1469,
1445,
1473,
1469,
1445,
1473,
1469,
1445,
1473,
1469,
1445,
1473,
2571,
3611,
2512,
1453,
1463,
2302,
2535,
2331,
2411,
2423,
2337,
1469,
1445,
1473,
2571,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 |
[C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][C][C][O][C][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][Ring1][O] | [
4,
2298,
2460,
2337,
3403,
2369,
2574,
2331,
2443,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 |
[C][O][C][=Branch1][C][=O][C][=C][C][Branch2][=Branch1][Branch1][N][C][=N][C][Branch2][Ring2][Ring1][N][C][=C][C][=C][Branch1][=N][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C][=N][C][Branch2][Ring1][Ring1][N][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring2][Branch1][=C][C][=C][Ring2][Ring2][N][Cl] | [
4,
2645,
2511,
1447,
2305,
3210,
3326,
2806,
1444,
2492,
2575,
1444,
2385,
2691,
2423,
3082,
2676,
2906,
1448,
1461,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 |
[C][C][C][C][=N][N][Branch1][N][C][C][S][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=Branch1][C][=O][N][Ring1][=N][N] | [
4,
2423,
2409,
1447,
3651,
2460,
2318,
2304,
1446,
2409,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 11 |
[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][#Branch1][C][N][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][=C][C][=C][C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch2][C][Ring1][=C][=C][Ring2][Ring1][C][C][=Ring1][O][Ring1][#C][C][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Branch1][Ring1][Ring2][Branch1][O] | [
4,
2550,
2401,
2310,
1452,
1455,
2657,
2328,
2381,
2307,
1450,
2497,
3134,
4051,
2744,
1446,
2310,
2307,
1463,
2310,
2310,
2779,
1448,
3231,
3069,
2575,
2298,
1468,
1453,
1446,
1462,
2299,
1451,
2367,
2299,
1451,
2335,
1451,
2720,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 |
[O][=C][Branch2][=Branch1][#Branch2][C][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][N][C][=N][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][C][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][Ring1][=N][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][Ring2][Ring1][P][N][Dy] | [
4,
3692,
2511,
1460,
2737,
1447,
3053,
2308,
1475,
2349,
2648,
3992,
2695,
4047,
2463,
1448,
1459,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 |
[C][C][=C][C][=C][C][Branch2][=Branch1][Branch1][O][C][C][C][N][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N][=N][C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][=N][Ring2][Ring2][Ring2][=C][Ring2][Ring2][#C][C] | [
4,
3294,
2511,
1447,
2949,
3667,
2746,
3041,
2841,
3179,
2327,
2392,
2492,
2815,
2560,
2352,
2360,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 |
[O][=C][Branch1][#Branch2][C][C][C][C][C][N][C][Ring1][=Branch1][N][C][=C][Branch1][C][Br][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][Br] | [
4,
3692,
2412,
2571,
2303,
2332,
2342,
2347,
3201,
2386,
1467,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 |
[C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C] | [
4,
3059,
2535,
3232,
2834,
5
] | [
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1
] | 6 |
[C][C][=C][C][=C][Branch2][Ring1][#C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][=Branch1][C][=O][O][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1] | [
4,
2381,
2307,
2360,
2312,
2600,
2321,
2411,
1453,
2521,
2312,
2550,
2343,
1451,
2332,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][#C][C][N][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][Branch1][C][C][=O][C][C][Ring2][Ring1][Branch1] | [
4,
2372,
2355,
2307,
1452,
1444,
2304,
3136,
2704,
2732,
2298,
1451,
2340,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[C][C][=C][N][=C][Branch2][Branch1][P][C][C][N][C][=N][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][F][=C][Ring1][O][=N][C][Branch2][Ring1][=Branch2][N][C@@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=N][Ring2][Ring2][C][S][Ring2][Ring2][#Branch2] | [
4,
3167,
3115,
2298,
3738,
3882,
2508,
2542,
2431,
2381,
2893,
2621,
1457,
3495,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][C][=N][N][=C][S][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Ring1][=N][N][Ring1][=C][Ring1][O] | [
4,
2298,
2781,
2361,
2896,
2362,
2607,
2409,
1446,
2400,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 11 |
[C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=C][/C][=C][/C][=C][/C][=Branch1][C][=O][O][C][Branch1][Ring1][C][O][C][O] | [
4,
2423,
2423,
2337,
1469,
1445,
1469,
1445,
1469,
1445,
1469,
1445,
1469,
2834,
2335,
2354,
1453,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 |
[O][=C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O] | [
4,
3692,
1447,
1463,
1448,
2460,
2497,
2646,
2739,
2412,
2523,
2599,
2298,
2443,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][=C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][O][N][=Ring1][#C] | [
4,
3425,
2704,
2302,
2343,
1447,
1462,
2358,
2539,
1456,
1453,
2555,
1462,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] | [
4,
2381,
2887,
2303,
2800,
2419,
2809,
2367,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 9 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][C][=C][Branch2][Ring2][#C][N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N][=N][C][Branch1][=N][N][C][=C][C][Branch1][C][Br][=C][C][=N][Ring1][#Branch1][=N][Ring2][Ring1][O][C][Branch1][C][F][=C][Ring2][Ring2][Ring1] | [
4,
3692,
2335,
1448,
1459,
2310,
2524,
2794,
4028,
2875,
2347,
3011,
2835,
2325,
3435,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][C][=C][C][=C][Branch2][Branch1][S][C][N][C][=N][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][=N][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][=C][=N][C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][Ring2][C][Branch1][=Branch2][O][C][C][C][O][C][Ring1][Branch1][=C][Ring2][Branch1][C] | [
4,
2783,
2361,
2526,
3337,
2300,
2806,
2815,
2490,
2721,
1445,
2381,
2893,
2314,
2560,
1444,
2350,
2331,
2354,
2340,
1445,
1451,
2308,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 |
[C][=C][C][C@H1][Branch2][Ring2][=Branch1][N][C][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=N][C][Branch1][N][N][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][=N][Ring2][Ring1][Branch1][C][=Branch1][C][=O][N][Dy] | [
4,
2825,
1450,
2398,
2774,
2441,
3494,
3627,
3226,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 |
[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Dy][=N][C][Branch1][=C][N][C][=N][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=N][Ring2][Ring1][=C] | [
4,
1448,
1462,
2401,
2918,
2327,
2492,
2370,
2314,
2929,
2502,
2904,
2403,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[Cl][CH1][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | [
4,
1461,
1503,
2298,
2545,
5
] | [
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1
] | 6 |
[C][C][=N][C][=C][N][Ring1][Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][Ring1][=Branch1][=O][=N][C][Branch2][Ring1][#Branch2][N][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][S] | [
4,
2298,
3341,
1449,
2546,
3511,
3007,
2536,
2658,
1447,
1457,
2373,
3006,
2363,
1457,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=C][C][=C][O][Ring1][Branch1] | [
4,
3692,
1447,
2361,
2361,
1449,
2401,
2833,
1448,
2350,
2381,
1453,
1446,
2449,
2299,
2663,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[C][O][C][=C][C][=C][C][Branch2][Branch1][Branch1][/C][=C][\S][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][O][=O][=C][Ring2][Ring2][Ring1] | [
4,
2498,
2517,
1469,
1445,
1489,
2310,
2307,
2300,
2488,
2451,
2327,
2553,
1444,
2356,
3069,
2299,
1451,
2332,
2704,
2437,
1453,
1454,
3435,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 25 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][C][=C][Branch2][Branch1][Branch2][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][=Branch2][=N][C][Branch2][Ring1][=Branch1][N][C][=N][NH1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][N][Ring1][=Branch2][=N][Ring2][Ring1][=N][C][=C][Ring2][Ring2][Ring2][Cl] | [
4,
3692,
2335,
1448,
1459,
2310,
2520,
2383,
2638,
3979,
2377,
2677,
2310,
2472,
2618,
2367,
2435,
3186,
1461,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 |
[C][C][S][C][=C][C][=C][Branch2][Branch1][#Branch1][C][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][C][I][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#C][C][=C][Ring2][Ring2][#Branch1] | [
4,
3561,
2310,
3438,
3456,
3921,
2790,
2308,
1475,
1445,
2349,
2363,
1462,
3348,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][=C][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Branch1][N][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][#C] | [
4,
2317,
3611,
2331,
2331,
2411,
2519,
2299,
1447,
1448,
2331,
2401,
2310,
2437,
2607,
1462,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][#C][C][Branch1][C][C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][#Branch1][N][C][Branch1][C][C][N][S][Ring2][Ring1][Ring1] | [
4,
2532,
2317,
1447,
2360,
2449,
2779,
1445,
2321,
2303,
3531,
1457,
2437,
1446,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1][N][C][=N][C][Branch1][S][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=N][C][Branch1][=N][N][C][=C][C][Branch1][C][Cl][=N][C][=N][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1] | [
4,
3692,
2335,
1448,
1459,
2497,
2308,
1475,
2454,
3305,
3006,
3638,
3395,
2471,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][C][C][Branch1][Ring1][C][=N][C][=C][C][Branch1][Ring1][C][C][C][Branch1][C][C][C] | [
4,
2337,
2335,
1444,
3150,
2335,
2644,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1
] | 8 |
[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Branch2][C][Ring1][P] | [
4,
2298,
2415,
2890,
2307,
1451,
2523,
2477,
2301,
3611,
2298,
2974,
3081,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[C][O][C][=C][C][=C][Branch2][Branch1][#C][N][C][=N][C][Branch2][Ring1][C][N][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][Branch2][Ring1][=C][N][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][#C][N+1][=Branch1][C][=O][O-1][=N][Ring2][Ring2][=Branch1][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring2][Ring2][P] | [
4,
2679,
1462,
3503,
3215,
2630,
2940,
2539,
1445,
3315,
2405,
2346,
2301,
2450,
1463,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][C][C][=C][Branch2][Ring2][P][N][C][=N][C][Branch1][=N][N][C][=C][N][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=N][C][Branch2][Ring1][=Branch1][N][C@@H1][Branch1][N][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=N][O][N][=Ring2][Ring2][Ring1] | [
4,
2298,
2299,
2482,
2398,
3829,
2377,
2721,
3766,
1469,
1445,
2546,
2311,
2435,
1453,
1448,
1474,
2437,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 |
[O][=C][Branch2][Branch1][P][C][C][N][C][=N][C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][Branch1][C][Br][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][Ring2][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | [
4,
3692,
3115,
2298,
2918,
4057,
2797,
2493,
2333,
3103,
2560,
2458,
2485,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][Branch1][O][C][C][O][C][=C][Ring1][#Branch2][C][Ring1][S] | [
4,
3692,
2593,
1444,
2304,
1447,
1462,
2310,
1447,
2986,
1453,
2370,
1444,
3190,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=C][S][C][=Ring1][=Branch1][N][C][=N][C][Branch2][Ring1][=Branch1][N][C][C@@H1][C][C@H1][Branch1][C][F][C][N][Ring1][=Branch1][C][C][=C][C][=N][N][Ring1][Branch1][C][=N][C][Branch2][Ring1][=Branch1][N][C][=C][Branch1][C][C][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][C] | [
4,
2532,
2298,
2449,
2985,
1450,
2478,
2522,
2698,
2475,
2941,
2373,
2832,
2922,
3103,
2621,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[C][/C][=C][\C@][Branch1][C][C][C][C][N][C][Ring1][=Branch1][C][C] | [
4,
1444,
1469,
1445,
1603,
2312,
2298,
2303,
2332,
2298,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 11 |
[C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][Ring1][C][N][C][C][N][Ring1][N] | [
4,
2358,
2321,
2357,
2331,
2335,
1444,
3405,
2434,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 |
[C][O][C][=C][C][=C][Branch2][Ring2][N][C@@H1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Ring1][#C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][S] | [
4,
2358,
2328,
2753,
1466,
3136,
3202,
2337,
2304,
2412,
2423,
3316,
2920,
1446,
1462,
1451,
2368,
2744,
1457,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][C][Branch1][C][I][=C][C][=C][Ring1][#Branch1][N][C][=N][C][Branch1][#Branch2][N][C][C][C][=N][NH1][C][=Ring1][Branch1][=N][C][Branch2][Ring1][Ring1][N][C][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][=N][Ring2][Ring1][=Branch2] | [
4,
3692,
2335,
1448,
1459,
2317,
2308,
1475,
1445,
2349,
3413,
3277,
2385,
2394,
3891,
2399,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=N][C][Branch2][Ring1][=N][C][O][C][=Branch1][C][=O][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][C][C][=C][S][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N] | [
4,
2381,
2701,
1444,
2316,
2300,
2446,
1444,
1447,
1462,
3241,
1461,
1444,
2464,
1457,
1451,
2336,
2744,
1449,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 |
[C][C][C][Branch1][C][C][Branch1][Ring1][O][C][C][Branch1][C][O][C][Branch1][C][C][O][C] | [
4,
2337,
2312,
2384,
2512,
3394,
5
] | [
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1
] | 7 |
[O][=C][Branch1][C][O][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][S][C][=Branch1][C][=O][NH1][Ring1][=Branch1] | [
4,
3692,
2593,
2465,
2308,
2304,
2343,
3731,
2332,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 |
[C][C][O][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring2][#C][C][=C][N][C][=Branch2][Ring2][C][=N][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][Ring1][N][C][C][=C][Ring2][Ring1][#Branch2][C][C][Ring2][Ring1][S] | [
4,
3229,
3405,
2524,
2299,
2303,
1458,
1451,
1444,
2323,
1446,
2298,
2454,
2704,
2323,
2327,
2539,
2584,
1446,
2338,
1451,
2368,
2298,
2437,
1457,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 26 |
[O][=C][Branch2][Branch1][#C][C][C][Branch2][Branch1][C][N][C][=N][C][Branch1][S][N][C][C][=C][C][=C][S][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][=N][Ring2][Ring1][=C][C][C][C][C][C][Ring2][Ring2][Branch1][N][Dy] | [
4,
3692,
2330,
2718,
2505,
3072,
2361,
2300,
2786,
3721,
3041,
2618,
2403,
2571,
3106,
1448,
1459,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 |
[C][C][O][C][=C][C][=C][Branch2][=Branch1][=Branch2][C][=C][Ring1][=Branch1][C][N][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=N][C][Branch2][Ring1][S][N][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][I][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][#C][I][=N][Ring2][Ring2][Ring1][O][C][Branch1][C][C][C][Ring2][Ring2][=N] | [
4,
2499,
2310,
2511,
1458,
2476,
2440,
2638,
2472,
2370,
1444,
3475,
2342,
2308,
1475,
1444,
2521,
2302,
3692,
2308,
1475,
3114,
2319,
1462,
1475,
2514,
2945,
2324,
1449,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 |
[C][C][=C][Branch1][C][N][C][=N][N][Ring1][=Branch1][C][C][C][C][C][C][Ring1][Branch1][Branch1][C][F][F] | [
4,
2343,
2308,
2348,
2941,
2423,
3963,
2374,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 9 |
[O][=C][Branch1][C][O][C][C][C][N][C][=C][C][=N][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][O][Ring1][#Branch1] | [
4,
3692,
2593,
1444,
2341,
3150,
2493,
2345,
2839,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 |
[C][C][Branch1][Ring1][C][O][N][C][C@@H1][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch2][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][O][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][=C][C][=C][Ring2][Ring1][Branch1][C][Ring2][Ring2][=N][=O] | [
4,
2298,
3583,
2522,
2312,
3192,
3439,
2455,
2381,
2412,
1457,
2401,
2315,
2547,
2299,
2307,
1460,
2411,
2381,
2412,
3723,
2422,
2310,
2437,
2308,
2324,
1449,
1454,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 29 |
[C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][Branch1][C][C][C][S][Ring2][Ring1][Ring1] | [
4,
2381,
2307,
2308,
3180,
2337,
2368,
2356,
1457,
2437,
1446,
5
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 |
End of preview. Expand
in Dataset Viewer.
README.md exists but content is empty.
- Downloads last month
- 61