SELFIES
stringlengths 149
675
| molecule_smiles
stringlengths 38
142
| input_ids
sequencelengths 7
48
| token_type_ids
sequencelengths 7
48
| special_tokens_mask
sequencelengths 7
48
| attention_mask
sequencelengths 7
48
| length
int64 7
48
|
|---|---|---|---|---|---|---|
[C][C][Branch1][C][C][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][N][C][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=N][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][=N][Ring2][Ring1][=N] | CC(C)(CCS(C)(=O)=O)CNc1nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)nc(Nc2cccc(C#N)n2)n1 | [
2,
1526,
1962,
1444,
420,
1598,
1303,
1368,
1448,
1641,
2160,
1420,
1435,
1411,
3
] | [
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][C][O][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][#Branch2][N][C][=N][C][Branch1][#Branch2][N][C][C][C][=N][NH1][C][=Ring1][Branch1][=N][C][Branch1][=N][N][C][=N][C][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1][=N][Ring2][Ring1][Branch1] | O=C(O)c1cccc(C(=O)N[Dy])c1Nc1nc(NCc2cn[nH]c2)nc(Nc2nccc(Cl)n2)n1 | [
2,
2668,
1511,
1473,
1302,
1369,
2389,
2253,
2624,
2248,
2127,
3
] | [
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][Branch1][C][Br][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][O][N][C][=N][C][Branch2][Ring1][C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][=N][Ring2][Ring1][=C] | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCC2Cc3ccccc3NC2=O)nc(Nc2ccc(F)c([N+](=O)[O-])c2)n1 | [
2,
1828,
1415,
2726,
1363,
2802,
1379,
3
] | [
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][O][C][=Branch1][C][=O][C][=C][C][=N][C][Branch2][Branch1][=Branch2][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][=C][Branch1][C][F][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][O][C][=N][C][Branch2][Ring1][#Branch1][N][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][C][Branch1][C][F][=C][Ring1][O][O][C][=N][Ring2][Ring1][S][=C][Ring2][Ring2][#Branch1] | COC(=O)c1ccnc(Nc2nc(NCc3c(F)ccc(F)c3OC)nc(Nc3c(C(=O)N[Dy])ccc(F)c3OC)n2)c1 | [
2,
1621,
1276,
1510,
1849,
1301,
1293,
1769,
1294,
2131,
1424,
2276,
3
] | [
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][=N][C][=C][Branch2][Branch1][N][N][C][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][=N][C][Branch2][Ring1][#Branch1][N][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][Ring2][Ring2][Ring1][C][=N][Ring2][Ring2][#Branch2] | COc1ncc(Nc2nc(Nc3cc4cccnc4c4ncccc34)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)cn1 | [
2,
1330,
1433,
1789,
1454,
1303,
1275,
1816,
1660,
422,
2037,
2028,
1490,
420,
2193,
3
] | [
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][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][C][=N][C][Branch1][S][N][C][=C][C][Branch1][C][Cl][=N][C][Branch1][C][Cl][=N][Ring1][Branch2][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Branch1][C][Br][C][=C][Ring1][O][C][=N][Ring2][Ring1][N] | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(Nc2cc(Cl)nc(Cl)n2)nc(Nc2cc(C(=O)N[Dy])c(Br)cc2C)n1 | [
2,
1357,
2581,
1340,
2961,
2002,
1480,
3
] | [
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][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][#Branch2][N][C][=N][C][Branch1][=C][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring2][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=N][Ring1][Branch2][=N][Ring2][Ring1][Branch2] | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCC(=O)NC2CCC2)nc(Nc2ccc(Cl)c(C)n2)n1 | [
2,
1822,
1562,
1866,
1557,
1386,
1750,
2149,
1403,
3
] | [
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][=N][C][Branch2][Branch1][Branch1][N][C][=N][C][Branch1][#C][N][C][=N][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=N][C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#C][=C][Ring2][Ring2][=Branch1] | COc1ccnc(Nc2nc(Nc3ncc(C#N)cc3C)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)c1 | [
2,
2498,
1493,
1364,
1401,
1863,
420,
1466,
1697,
421,
1357,
1515,
432,
1339,
438,
2655,
3
] | [
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][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][=C][Branch1][C][F][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][O][C][=N][C][Branch1][=C][N][C][=N][C][Branch1][C][Cl][=N][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][O] | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCc2c(F)ccc(F)c2OC)nc(Nc2nc(Cl)ncc2C)n1 | [
2,
1630,
1849,
1301,
1293,
1769,
1294,
2513,
2279,
1356,
3
] | [
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][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][C][=N][C][Branch1][P][N][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=N][C][Branch2][Ring1][Ring2][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][=N][Ring2][Ring1][#C] | O=C(N[Dy])[C@@H](CC1CCCC1)Nc1nc(NCc2ccc3ccccc3n2)nc(NCc2nc(-c3ccncc3)no2)n1 | [
2,
2668,
1311,
424,
435,
440,
1326,
1399,
2939,
1366,
2799,
2580,
1572,
1558,
1523,
1419,
1394,
3
] | [
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][C][C][C][C][O][C][Ring1][=Branch1][C][C][N][C][=N][C][Branch2][Ring1][C][N][C][C][N][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][O][F][=N][Ring2][Ring1][S] | CC1(C)CCOC1CCNc1nc(NCCn2cnc3sccc3c2=O)nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)n1 | [
2,
1890,
1834,
1274,
1415,
2905,
1353,
1574,
1302,
1376,
432,
1424,
3
] | [
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][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][C][S][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][P] | COCc1ccccc1CNc1nc(NCC2CSCCN2Cc2ccccc2)nc(N[C@@H](Cc2ccsc2)C(=O)N[Dy])n1 | [
2,
2361,
1522,
1354,
2349,
1917,
1755,
1361,
1518,
1326,
1274,
2604,
1287,
1439,
3
] | [
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][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][=N][C][Branch1][#C][N][C][=C][C][=N][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][=N][C][Branch1][#C][N][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#Branch2] | Cc1ccc(C#N)cc1Nc1nc(Nc2ccncc2[N+](=O)[O-])nc(N[C@H]2CCC[C@@H]2C(=O)N[Dy])n1 | [
2,
1357,
1863,
1364,
2560,
1381,
1383,
1634,
1313,
440,
1463,
1287,
1355,
3
] | [
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][N][=C][C][=C][Ring1][Branch1][C][N][C][C@@H1][Branch1][C][F][C][C@H1][Ring1][=Branch1][C][N][C][=N][C][Branch1][S][N][C][C][C][C][C][N][C][=C][N][=C][Ring1][Branch1][Ring1][=Branch2][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=N] | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(NCC2CCCn3ccnc32)nc(Nc2cccc(F)c2C(=O)N[Dy])n1 | [
2,
1633,
1315,
1669,
1498,
1451,
441,
1372,
1340,
1540,
1318,
1321,
2333,
1361,
1939,
1339,
425,
3
] | [
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][=N][C][Branch2][Ring2][=N][C][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][C][Branch1][O][N][C][=N][C][=C][NH1][C][Ring1][=Branch1][=O][=N][Ring2][Ring1][#Branch2][=C][C][=C][Ring2][Ring2][C][C][Branch1][C][C][O] | Cc1nc(CNc2nc(Nc3cc(F)ccc3C(=O)N[Dy])nc(Nc3ncc[nH]c3=O)n2)ccc1C(C)O | [
2,
1274,
1276,
1304,
1276,
2272,
2360,
1290,
1954,
2008,
1355,
1882,
1526,
429,
3
] | [
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][=Branch1][C][=O][C][C][Branch2][Ring2][=N][N][C][=N][C][Branch1][=N][N][C][=C][C][Branch1][C][C][=N][C][=N][Ring1][#Branch1][=N][C][Branch2][Ring1][C][N][C][N][=C][C][=C][Branch1][C][Br][C][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2][=N][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][N][Dy] | COC(=O)CC(Nc1nc(Nc2cc(C)ncn2)nc(Nc2nc3cc(Br)ccn3n2)n1)C(=O)N[Dy] | [
2,
1613,
1542,
1940,
1288,
2371,
2679,
2177,
1679,
2417,
1541,
3
] | [
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][=C][C][=C][Branch2][Branch1][#Branch1][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][=N][C][Branch2][Ring1][Branch1][N][C][Branch1][O][C][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=C][C][=C][Ring2][Ring2][Branch1][Cl] | COc1ccc(Nc2nc(Nc3ccc(-n4cncn4)cc3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)cc1Cl | [
2,
2704,
1820,
2249,
1746,
1379,
2665,
437,
3
] | [
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][N][=C][C][Branch2][Ring2][=N][N][C][=N][C][Branch1][#Branch2][N][C][C][C][=C][C][C][Ring1][Branch1][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1][=N][Ring2][Ring1][=Branch2][=N][Ring2][Ring1][S] | O=C(N[Dy])c1cncc(Nc2nc(NCC3C=CCC3)nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])n2)n1 | [
2,
2668,
1311,
424,
435,
2023,
1542,
1778,
2737,
1937,
2941,
1375,
1424,
3
] | [
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][Ring1][N][Dy][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][Branch1][#Branch2][N][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | O=C(N[Dy])c1cc(F)cc(Cl)c1Nc1nc(NCc2ccccn2)nc(Nc2cnccn2)n1 | [
2,
2668,
1311,
424,
435,
1293,
1647,
1771,
1429,
1563,
1622,
1636,
2893,
2127,
3
] | [
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][N][N][=N][C][Branch2][Branch1][C][C][N][C][=N][C][Branch1][S][N][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][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][=C][Ring2][Ring2][C][C][Branch1][C][F][F] | Cn1nnc(CNc2nc(Nc3ncc([N+](=O)[O-])s3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)c1C(F)F | [
2,
1633,
424,
1276,
2113,
1340,
1401,
3025,
2694,
1325,
1339,
429,
1328,
1274,
1350,
3
] | [
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][Branch2][Branch1][O][C][N][C][=N][C][Branch2][Ring1][C][N][C][=N][C][Branch1][C][Cl][=C][NH1][C][=N][C][Ring1][Branch1][=N][Ring1][#Branch2][=N][C][Branch2][Ring1][=Branch2][N][C][Branch1][#C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#C][S][Branch1][C][N][=Branch1][C][=O][=O] | CC(CNc1nc(Nc2nc(Cl)c3[nH]cnc3n2)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n1)S(N)(=O)=O | [
2,
1274,
2466,
1341,
2444,
2104,
2103,
1745,
1394,
433,
2689,
3
] | [
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][N][C][=Branch1][C][=O][C][O][C][C][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][=C][C][Branch1][C][F][=C][Branch1][C][Br][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][O] | CNC(=O)COCCNc1nc(Nc2cnc(Cl)cn2)nc(Nc2cc(F)c(Br)cc2C(=O)N[Dy])n1 | [
2,
2528,
1307,
1374,
2805,
1773,
1564,
1323,
1455,
429,
3
] | [
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][=C][Branch1][C][Br][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][=N][C][Branch1][Branch2][N][C][C][O][C][Ring1][Ring2][=N][Ring2][Ring1][Branch2] | O=C(N[Dy])c1c(Br)ccc(F)c1Nc1nc(NCc2ccc(-n3cncn3)cc2)nc(NC2COC2)n1 | [
2,
2668,
1311,
424,
435,
2177,
1293,
1769,
1947,
2249,
1833,
2379,
1557,
1403,
3
] | [
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][=Branch1][C][=O][N][C][C][N][C][=N][C][Branch1][S][N][C][C][N][Branch1][C][C][C][C][C][O][C][C][Ring1][=Branch1][=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][Ring1] | C=C(C)C(=O)NCCNc1nc(NCCN(C)C2CCOCC2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | [
2,
2401,
1464,
1608,
1431,
1991,
2287,
1518,
1407,
1357,
1468,
1346,
1490,
3
] | [
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][Branch2][Branch1][P][C][C@@H1][Branch2][Ring2][=N][N][C][=N][C][Branch1][=N][N][C][=C][N][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][=N][C][Branch2][Ring1][C][N][C][=C][C][Branch1][C][Br][=C][N][C][=C][N][=C][Ring1][#Branch2][Ring1][Branch1][=N][Ring2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][Dy] | O=C(C[C@@H](Nc1nc(Nc2cnc(Br)cn2)nc(Nc2cc(Br)cn3ccnc23)n1)c1cccc([N+](=O)[O-])c1)N[Dy] | [
2,
2668,
2091,
1713,
1542,
1374,
2997,
2678,
2425,
1375,
1473,
1448,
1479,
424,
435,
3
] | [
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][N][C][C][N][Branch2][Branch1][S][C][C][=C][C][=C][Branch2][Branch1][Ring1][N][C][=N][C][Branch1][=C][N][C][=C][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=N][C][Branch2][Ring1][#Branch1][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=N][N][=C][Ring2][Ring2][Ring2][C][C][Ring2][Ring2][O] | CCN1CCN(Cc2ccc(Nc3nc(Nc4cncc(OC)c4)nc(N[C@@H](Cc4ccc(C)cc4)C(=O)N[Dy])n3)nc2)CC1 | [
2,
1274,
2381,
2150,
1357,
1449,
1358,
1812,
1382,
1362,
2115,
425,
1611,
427,
1274,
1300,
429,
3
] | [
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][=N][C][=C][Ring1][=Branch1][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][S][Ring1][O][=N][C][Branch2][Ring1][=Branch2][N][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=N][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][N][Cl][=N][Ring2][Ring1][S] | Cc1ccncc1Nc1nc(Nc2nc(-c3cccnc3)cs2)nc(Nc2c(Cl)c(Cl)nc(C(=O)N[Dy])c2Cl)n1 | [
2,
2191,
1359,
1599,
1687,
1560,
1419,
1484,
1318,
1501,
1309,
1276,
1302,
1472,
437,
1424,
3
] | [
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][=C][N][C][=N][C][Branch1][=N][N][C][C][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][C][=C][Ring1][#Branch2][Cl][=N][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][P][Br] | Cc1ccc(Nc2nc(Nc3cc[nH]c(=O)c3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)cc1Br | [
2,
1357,
1514,
2087,
2282,
2105,
1766,
1584,
437,
1355,
2619,
443,
3
] | [
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 |
[O][=C][Branch2][Ring2][P][C][N][C][=N][C][Branch2][Ring1][Branch1][N][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][O][C][C][Ring1][N][=N][C][Branch1][=N][N][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring2][Ring1][N][N][Dy] | O=C(CNc1nc(NCC2(N3CCOCC3)CCOCC2)nc(Nc2cncc(F)c2)n1)N[Dy] | [
2,
2668,
2635,
1997,
1623,
1785,
1410,
2660,
1712,
1480,
424,
435,
3
] | [
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][=Branch2][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][=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][Ring1][S][=C][C][=C][Ring2][Ring2][#Branch1][F] | Cc1cc(Nc2nc(NCCc3nc4c(C)cccc4o3)nc(Nc3cc(Br)c(Cl)cc3C(=O)N[Dy])n2)ccc1F | [
2,
1349,
1510,
1354,
1906,
1707,
1973,
1773,
1469,
1309,
1455,
433,
1882,
431,
432,
3
] | [
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][Ring1][N][Dy][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=N][C][Branch2][Ring1][S][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][C][=N][C][Branch1][#C][N][C][=C][C][=C][N][=C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][Ring2][Ring2][Ring1] | O=C(N[Dy])c1ccc(Br)c(F)c1Nc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)nc(Nc2ccc3ncoc3c2)n1 | [
2,
2668,
1311,
424,
435,
1286,
1323,
2218,
2187,
1931,
422,
1331,
1623,
1274,
422,
1318,
2146,
1659,
2998,
1490,
3
] | [
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][N][C][C][Branch2][Ring2][=N][C][C][N][C][=N][C][Branch1][=N][N][C][=C][Branch1][Ring1][C][#N][C][C][C][Ring1][#Branch1][=N][C][Branch1][P][N][C@@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][S][=O] | CN1CC(CCNc2nc(NC3=C(C#N)CCC3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)CC1=O | [
2,
420,
1285,
1542,
1274,
1374,
2788,
1378,
1518,
1297,
2688,
1339,
428,
1274,
1413,
433,
430,
3
] | [
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][=Branch1][C][=O][C][=C][O][C][Branch2][Branch1][=C][N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=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][Ring1][=N][Ring2][Ring2][=Branch2] | CCOC(=O)c1coc(Nc2nc(Nc3cc(C)nn3-c3ccccc3)nc(N[C@@H](Cc3ccc(C(C)=O)cc3)C(=O)N[Dy])n2)n1 | [
2,
2200,
1294,
1948,
2698,
2122,
1308,
1377,
2049,
2585,
2011,
3
] | [
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][S][C][C][N][C][=N][C][Branch1][S][N][C][C][=C][C][=C][C][C][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][=N][C][Branch1][P][N][C][C][C][C@@][Ring1][Branch1][Branch1][C][C][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][O] | C=CCSCCNc1nc(NCc2cccc3cc[nH]c23)nc(N2CCC[C@@]2(C)C(=O)N[Dy])n1 | [
2,
1293,
1666,
2048,
3019,
1735,
429,
3
] | [
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][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][N][C][=N][C][Branch1][P][N][C][C][C][C][C][C][Branch1][Branch1][C][O][Ring1][#Branch1][C][Ring1][Branch2][=N][C][Branch2][Ring1][=Branch1][N][C][=C][Branch1][C][C][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=N] | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(NCC23CCCC(CO2)C3)nc(Nc2c(C)cc(Br)cc2C(=O)N[Dy])n1 | [
2,
1349,
1448,
1649,
1346,
2575,
2290,
1949,
425,
3
] | [
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][Branch2][Branch1][#Branch2][C][N][C][=N][C][Branch2][Ring1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][S][N][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][C][Ring1][Branch2][=N][Ring2][Ring1][P][C][C][O][C][Ring2][Ring2][Branch2] | COC1(CNc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(NC3(C(=O)N[Dy])CCC3)n2)CCOC1 | [
2,
1330,
2465,
1927,
3017,
1386,
1279,
1302,
2339,
1439,
1274,
1294,
2195,
3
] | [
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][Branch2][Branch1][Ring1][N][C][=N][C][Branch1][#C][N][C][C][C][O][C][C][C][Ring1][Branch1][Branch1][C][C][C][=N][C][Branch2][Ring1][=Branch1][N][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][=N][=N][Ring2][Ring1][=N][=C][C][=C][Ring2][Ring2][Ring2][F] | Cc1cc(Nc2nc(NCCC3OCCC3(C)C)nc(N3[C@H](C(=O)N[Dy])C[C@@H]4CCCC[C@@H]43)n2)ccc1F | [
2,
1349,
1449,
1958,
1925,
1316,
1332,
1353,
1634,
1368,
440,
1399,
440,
1308,
1724,
1411,
1882,
427,
432,
3
] | [
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][C][Branch2][Ring2][S][N][C][=N][C][Branch1][=N][N][C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][#Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][N][=N][C][=C][Ring2][Ring2][Ring1][Cl] | Cc1cc(Nc2nc(Nc3ccnc(Cl)c3)nc(N3Cc4ccccc4C[C@@H]3C(=O)N[Dy])n2)ncc1Cl | [
2,
1349,
1491,
1940,
2097,
1406,
1941,
440,
1344,
1339,
424,
425,
2561,
437,
3
] | [
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][=Branch1][C][=O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][N][=C][Ring1][Branch2][N][C][=N][C][Branch1][#C][N][C][C][N][C][C][=C][Branch1][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] | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCCN2CC=C(C)CC2)nc(N[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | [
2,
2035,
1276,
3000,
1489,
1938,
1520,
1371,
1634,
2460,
1302,
2232,
1356,
3
] | [
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][=Branch1][C][=O][C][N][=C][Branch2][Branch1][Ring2][N][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=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][=N][S][C][=Ring2][Ring2][Ring1][Br] | COC(=O)c1nc(Nc2nc(Nc3ccc(OC)c(OC)c3)nc(Nc3cc(Br)cnc3C(=O)N[Dy])n2)sc1Br | [
2,
2035,
1315,
1459,
2474,
1875,
1766,
1469,
1446,
1339,
425,
1337,
450,
1413,
443,
3
] | [
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][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][C][N][Ring1][=Branch2][C][=N][C][Branch1][S][N][C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][C][Branch1][P][N][C][C@@H1][C][C][O][C@H1][Ring1][Branch1][C][C][=N][NH1][C][=Ring1][Branch1][=N][Ring2][Ring1][=N] | C[C@@]1(C(=O)N[Dy])CCCN1c1nc(NCc2ccc3[nH]ccc3c2)nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)n1 | [
2,
2096,
1386,
1367,
1842,
1762,
1378,
2024,
441,
1528,
2253,
1411,
3
] | [
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][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch2][Branch1][#C][N][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][N][=C][Ring1][#Branch2][=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][Ring2][=N][Ring2][Ring2][#Branch2] | Cc1ccccc1-c1csc(Nc2nc(Nc3ccc(C(=O)N[Dy])nc3)nc(Nc3nc(NCc4ccc(F)cc4)ccc3[N+](=O)[O-])n2)n1 | [
2,
1755,
1275,
1337,
2018,
2474,
1302,
1670,
1606,
1916,
1515,
421,
2291,
1381,
1536,
2193,
3
] | [
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][Branch1][Ring1][N][Dy][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][C][Ring1][#Branch1][=N][Ring2][Ring1][=Branch2] | O=C(N[Dy])[C@H](Cc1ccc(Br)cc1)Nc1nc(NCc2ccccn2)nc(Nc2ccc3c(c2)CNCC3)n1 | [
2,
2668,
1311,
424,
435,
441,
423,
2029,
1323,
1325,
1429,
1563,
1622,
2449,
2959,
1375,
3
] | [
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][Branch2][Ring2][S][C][=C][Ring1][=Branch1][C][N][C][=N][C][Branch1][#Branch2][N][C][C][S][C][Branch1][C][C][=O][=N][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=Branch2][O][C][O][Ring2][Ring2][C] | COc1cc2c(cc1CNc1nc(NCCSC(C)=O)nc(N[C@@H](Cc3cscn3)C(=O)N[Dy])n1)OCO2 | [
2,
1334,
1491,
1452,
1778,
1337,
1708,
1361,
1518,
1326,
1319,
1337,
425,
1463,
1287,
1375,
1294,
429,
2445,
3
] | [
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][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][=N][C][Branch2][Ring1][C][N][C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][S][C][Ring1][#Branch1][=N][Ring2][Ring1][=N] | O=C(N[Dy])c1cccc(Br)c1Nc1nc(NCc2nc3cc(F)ccc3o2)nc(NCc2cc3c(s2)CCSC3)n1 | [
2,
2668,
1311,
424,
435,
1473,
1323,
1430,
2161,
2867,
1371,
1367,
1953,
1337,
1312,
1411,
3
] | [
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][Branch1][Ring1][N][Dy][C@H1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][=N][C][Branch1][#C][N][C][=C][C][=C][N][=C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][Ring2][Ring1][=N] | O=C(N[Dy])[C@H](Cc1cccs1)Nc1nc(NCc2ccc(-n3cncn3)cc2)nc(Nc2ccc3ncoc3c2)n1 | [
2,
2668,
1311,
424,
435,
441,
1326,
1357,
1530,
1947,
2249,
1659,
2998,
1411,
3
] | [
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][N][C][=Branch1][C][=O][C][=C][C][Branch2][Branch1][#Branch2][O][C][=C][C][=C][Branch2][Ring2][=N][N][C][=N][C][Branch1][=Branch2][N][C][=N][N][=N][NH1][Ring1][Branch1][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][Branch1][C][F][=C][Branch1][C][Br][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][S][=C][C][=N][Ring2][Ring2][#Branch1] | CNC(=O)c1cc(Oc2ccc(Nc3nc(Nc4nnn[nH]4)nc(Nc4cc(F)c(Br)cc4C(=O)N[Dy])n3)cc2)ccn1 | [
2,
420,
1881,
1538,
1495,
1542,
1599,
1324,
424,
1871,
1773,
1564,
1323,
1455,
434,
1720,
433,
1305,
1719,
3
] | [
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][=N][N][Branch2][Branch1][O][C][C][N][C][=N][C][Branch1][S][N][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2][=N][C][Branch2][Ring1][O][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][Ring1][=Branch2][=N][Ring2][Ring1][#C][C][Branch1][C][C][=C][Ring2][Ring2][Branch2][Cl] | Cc1nn(CCNc2nc(Nc3ncc([N+](=O)[O-])s3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)c(C)c1Cl | [
2,
1274,
1385,
1306,
1307,
1340,
1401,
3025,
1656,
1634,
1407,
1473,
1448,
1479,
2020,
1288,
1877,
437,
3
] | [
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][C][S][C][C][N][C][=N][C][Branch2][Ring1][S][N][C][=C][C][=C][Branch2][Ring1][Ring2][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][C][=C][Ring1][#C][=N][C][Branch2][Ring1][#Branch1][N][C][=N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][#Branch2][S][Ring1][=N][=N][Ring2][Ring2][Ring2] | C=CCSCCNc1nc(Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1 | [
2,
1293,
1666,
2187,
2269,
459,
1650,
1320,
1809,
2291,
1408,
1725,
1593,
433,
1724,
1536,
3
] | [
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][Branch1][Ring1][N][Dy][C][Branch2][Ring2][Ring2][N][C][=N][C][Branch1][=N][N][C][C][N][C][C][C][O][C][C][Ring1][#Branch1][=N][C][Branch1][#Branch2][N][C][C][=N][C][=C][NH1][Ring1][Branch1][=N][Ring2][Ring1][#Branch1][C][C][C][C][Ring2][Ring1][=N] | O=C(N[Dy])C1(Nc2nc(NCCN3CCCOCC3)nc(NCc3ncc[nH]3)n2)CCCC1 | [
2,
2668,
1311,
424,
435,
420,
1864,
1610,
2760,
1636,
1612,
2147,
1447,
1399,
1413,
425,
3
] | [
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][Branch1][Ring1][N][Dy][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][=N][C][Branch2][Ring1][Ring2][N][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][S][Ring1][N][=N][Ring2][Ring1][=C] | O=C(N[Dy])c1cc(F)cc(Br)c1Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)nc(Nc2nc(-c3ccccc3Cl)cs2)n1 | [
2,
2668,
1311,
424,
435,
1293,
1647,
1323,
1389,
1354,
2802,
2616,
437,
1989,
1379,
3
] | [
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][Ring1][N][Dy][C@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][Ring1][O][=N][C][Branch1][=Branch2][N][C][C][=C][NH1][N][=Ring1][Branch1][=N][Ring2][Ring1][=Branch2] | O=C(N[Dy])[C@H]1CCC[C@@H]1Nc1nc(NCc2ccc(-c3nnn[nH]3)cc2)nc(Nc2cc[nH]n2)n1 | [
2,
2668,
1311,
424,
435,
441,
1313,
440,
1316,
1947,
2971,
1572,
1314,
2420,
1375,
3
] | [
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][N][Branch2][Ring2][=N][C][=N][C][Branch2][Ring1][C][N][C][C][N][=C][O][C][=Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][=C][N][C][C][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch2][C@@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy] | CN(c1nc(NCc2ncoc2C(C)(C)C)nc(NCC2CCNC(=O)C2)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | [
2,
1633,
1304,
1276,
1749,
2267,
1524,
1632,
2569,
2236,
1355,
1588,
3
] | [
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][S][C][C][=N][N][=C][Branch2][Ring2][S][C][N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][=N][C][Branch2][Ring1][Ring1][N][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][O][NH1][Ring2][Ring2][C] | CSCc1nnc(CNc2nc(Nc3cccc(C#N)n3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)[nH]1 | [
2,
420,
1666,
1757,
2405,
2656,
1420,
1435,
1361,
1401,
1323,
1325,
1339,
429,
442,
2445,
3
] | [
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][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][#Branch2][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][C][=C][Ring1][O][=N][C][Branch2][Ring1][Ring2][N][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][O][=N][Ring2][Ring1][S] | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2ccc(-c3nnn[nH]3)cc2)nc(NCc2cc(-c3ccccc3)[nH]n2)n1 | [
2,
1822,
1947,
2971,
1363,
2350,
2252,
1424,
3
] | [
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][N][Branch1][C][C][C][Branch2][Branch1][=N][C][N][C][=N][C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][=N][C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][Ring1][C][C][S][C][Ring2][Ring2][#Branch2] | CN(C)C1(CNc2nc(NCc3cccc(N4CCOCC4)c3)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)CCSC1 | [
2,
1633,
1332,
2571,
1965,
2210,
1466,
1697,
421,
1357,
1515,
432,
2585,
1274,
1337,
2471,
3
] | [
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][=N][N][=C][Branch2][Branch1][=Branch2][C][C][C][N][C][=N][C][Branch2][Ring1][Branch1][N][C][C][C][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][O][Ring1][#Branch2][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][#Branch2][=N][Ring2][Ring1][=N][S][Ring2][Ring2][=Branch1] | Cc1nnc(CCCNc2nc(NCC3CCC(C(=O)N(C)C)O3)nc(Nc3cccc(C(=O)N[Dy])c3)n2)s1 | [
2,
1274,
1757,
1510,
1313,
1416,
1540,
1722,
2192,
1310,
1344,
1371,
1342,
1302,
1369,
1411,
433,
2074,
3
] | [
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][#Branch1][C][C@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][=N][C][Branch1][P][N][C][C@@H1][C][C][O][C@H1][Ring1][Branch1][C][C][=N][NH1][C][=Ring1][Branch1][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][C][Cl][=N][C][Branch1][C][Cl][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1][=N][Ring2][Ring1][=C][N][Dy] | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])n1)N[Dy] | [
2,
2668,
1487,
431,
1674,
423,
433,
1357,
1501,
1771,
1366,
2024,
441,
1528,
2253,
1406,
1686,
2163,
1381,
1379,
424,
435,
3
] | [
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,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 23 |
[C][C][=N][C][Branch2][Branch1][#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][=Branch2][N][C][Branch1][#C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][Ring1][=C][C][=C][Ring2][Ring2][O][C][Branch1][C][C][O] | Cc1nc(CNc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n2)ccc1C(C)O | [
2,
1274,
1276,
1306,
1336,
2643,
1722,
2017,
1817,
1745,
1490,
1882,
1294,
1288,
429,
3
] | [
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][Branch2][Branch1][#Branch2][C][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][C][C][C][Branch1][C][C][Branch1][Branch1][C][O][Ring1][#Branch1][C][Ring1][Branch2][=N][C][Branch2][Ring1][#Branch1][N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=C][S][Branch1][C][C][=O] | CC(CNc1nc(NCC23CCC(C)(CO2)C3)nc(Nc2cc([N+](=O)[O-])ccc2C(=O)N[Dy])n1)S(C)=O | [
2,
1274,
2465,
1359,
2295,
2290,
1408,
1317,
2661,
1568,
1339,
421,
1761,
3
] | [
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][Branch2][N][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#C][C][=N][Ring2][Ring2][=Branch1] | Cc1cnc(Nc2nc(Nc3cc(S(C)(=O)=O)ccc3C)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)cn1 | [
2,
2143,
1496,
1416,
1663,
420,
1671,
1452,
441,
1343,
1339,
1336,
1690,
3
] | [
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][C][Branch2][=Branch1][C][C][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][=N][C][Branch2][Ring1][#C][N][C@@H1][Branch2][Ring1][Ring2][C][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][Ring2][Ring1][P][O][Ring2][Ring2][=Branch2] | CC1CCCC(CNc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)O1 | [
2,
1399,
1274,
1487,
1274,
1359,
1614,
2860,
2287,
1518,
1283,
427,
1357,
1468,
1346,
1339,
439,
429,
2027,
3
] | [
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][C][=C][Branch1][C][O][C][Branch2][Ring2][P][C][N][C][=N][C][Branch2][Ring1][Ring2][N][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][S][Ring1][N][=N][C][Branch1][=C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][N][=N][Ring2][Ring2][Branch1] | Cc1ccc(O)c(CNc2nc(Nc3nc(-c4ccccc4Cl)cs3)nc(N3CCCC3C(=O)N[Dy])n2)n1 | [
2,
1357,
1488,
2635,
1354,
2355,
437,
1989,
2569,
1463,
1287,
1480,
1652,
3
] | [
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@H1][Branch2][Ring2][#Branch2][N][C][=N][C][Branch1][#C][N][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=N][C][Branch1][=C][N][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][Br][=N][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][N][Dy] | C#CC[C@H](Nc1nc(NCc2ccc(C#N)cn2)nc(NCc2cn(C)nc2Br)n1)C(=O)N[Dy] | [
2,
1788,
436,
2565,
1651,
1435,
1351,
2398,
2294,
1541,
3
] | [
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][=C][N][=C][Branch2][Ring2][=C][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][C][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][C][Branch1][N][N][C][=N][N][=C][Branch1][C][S][S][Ring1][=Branch1][=N][Ring2][Ring1][#Branch2][S][Ring2][Ring1][S] | O=C(N[Dy])c1cnc(Nc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(Nc3nnc(S)s3)n2)s1 | [
2,
2668,
1311,
424,
435,
1537,
1514,
2374,
2938,
2470,
2847,
1355,
433,
1413,
433,
3
] | [
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][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=N][C][Branch1][S][N][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][=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][=N] | COc1cc(Br)ccc1Nc1nc(NCCCNC(=O)C2CCC2)nc(Nc2cc(Br)cnc2C(=O)N[Dy])n1 | [
2,
1423,
2284,
2301,
2364,
1766,
1469,
1446,
1339,
425,
3
] | [
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][Branch1][Ring1][C][#N][=C][Branch2][Ring2][Branch2][N][C][=N][C][Branch1][#Branch1][N][C][C][C][C][F][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][Branch2][S][Ring2][Ring1][S] | Cc1cc(C#N)c(Nc2nc(NCCCCF)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)s1 | [
2,
1349,
2367,
1677,
2130,
3001,
1544,
1515,
1339,
428,
433,
1413,
433,
3
] | [
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][=Branch1][C][=O][C][=C][C][Branch2][=Branch1][=N][O][C][=C][C][=C][Branch2][Branch1][S][N][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][Ring1][O][C][C][C][O][C][C][Ring1][Branch2][=N][C][Branch2][Ring1][O][N][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring1][O][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][Ring1][C][=C][Ring2][Ring2][#Branch2][=C][C][=N][Ring2][Ring2][P] | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCC(F)(F)C4(OC)CCOCC4)nc(Nc4c(OC(F)(F)F)cccc4C(=O)N[Dy])n3)cc2)ccn1 | [
2,
420,
1881,
1487,
425,
1495,
2150,
2084,
2000,
1360,
1643,
1329,
1656,
1318,
1388,
2699,
1286,
1419,
2585,
2038,
1305,
1322,
439,
3
] | [
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 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][N][C][=N][C][Branch1][#Branch2][N][C][C][=C][O][C][=N][Ring1][Branch1][=N][C][Branch1][#Branch2][N][C][C][N][=C][O][N][=Ring1][Branch1][=N][Ring2][Ring1][Ring2] | O=C(N[Dy])c1c(F)cc(F)cc1Nc1nc(NCc2cocn2)nc(NCc2ncon2)n1 | [
2,
2668,
1311,
424,
435,
1567,
1567,
1362,
1445,
2523,
1577,
1636,
1285,
2830,
2151,
3
] | [
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][O][C][=C][N][=C][Branch2][Branch1][C][C][N][C][=N][C][Branch1][P][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][=N][C][Branch2][Ring1][C][N][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][O][C][C][Ring1][#Branch2][=N][Ring2][Ring1][O][C][=N][Ring2][Ring2][Ring1] | COc1cnc(CNc2nc(Nc3cccc(C(C)=O)c3)nc(NC3(C(=O)N[Dy])CCOCC3)n2)cn1 | [
2,
2392,
2113,
1366,
1342,
1846,
1479,
1371,
1279,
1302,
1785,
1344,
1811,
1490,
3
] | [
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][Branch2][Ring2][#Branch2][N][C][=N][C][Branch1][S][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][O][Ring1][Branch1][=N][C][Branch1][=N][N][C][=N][C][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1][=N][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][S] | O=C(N[Dy])c1cccc(Nc2nc(NCCNC(=O)c3ccno3)nc(Nc3nccc(Cl)n3)n2)c1 | [
2,
2668,
1311,
424,
435,
1473,
1573,
2305,
2211,
2624,
2248,
2546,
433,
3
] | [
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][Branch1][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch2][=Branch1][Ring1][N][C][=N][C][Branch2][Ring1][P][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][=N][C][Branch2][Ring1][Ring1][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][=Branch1][C][=C][Ring2][Ring2][=N] | CC(C)(C#N)c1ccc(Nc2nc(Nc3nc4c(s3)CN(C(=O)OCc3ccccc3)CC4)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)cc1 | [
2,
1526,
1420,
1286,
2463,
2001,
1401,
2067,
1427,
1336,
1278,
1521,
1274,
2057,
1361,
1318,
1309,
1525,
1290,
1690,
1327,
425,
3
] | [
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,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 23 |
[C][C][=C][N][=C][Branch2][=Branch1][Ring1][N][C][=N][C][Branch2][Ring1][P][N][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][=Branch1][S][Ring2][Ring2][N] | Cc1cnc(Nc2nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)s1 | [
2,
2143,
2463,
2001,
2874,
1544,
1323,
1325,
1290,
1690,
433,
1300,
424,
3
] | [
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][C][Branch2][Branch1][C][N][C][=N][C][Branch1][S][N][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][=N][C][Branch2][Ring1][Ring2][N][C][=C][N][=C][Branch1][Ring1][S][C][N][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=C][=N][Ring2][Ring2][Branch1] | COc1cccc(Nc2nc(NCCCNC(=O)C3CCC3)nc(Nc3cnc(SC)nc3C(=O)N[Dy])n2)n1 | [
2,
1474,
1481,
2301,
2364,
2189,
421,
1652,
3
] | [
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][Branch2][Branch1][O][C][C@@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][=N][C][Branch1][=Branch2][N][C][C][=N][NH1][C][=Ring1][Branch1][=N][C][Branch1][=N][N][C][=C][N][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1][=N][Ring2][Ring1][Ring2][N][Dy] | O=C(C[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(Nc2cn[nH]c2)nc(Nc2cncc(Cl)n2)n1)N[Dy] | [
2,
2668,
2466,
2168,
427,
1357,
1468,
1346,
1599,
1370,
1373,
1402,
2660,
2248,
2151,
424,
435,
3
] | [
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][O][C][Branch2][Branch1][O][C][N][C][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=N][=N][C][Branch2][Ring1][C][N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][=N][Ring2][Ring1][#C][C][C][C][O][C][Ring1][Branch1] | COC(CNc1nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)nc(Nc2nc3ccc(Cl)cc3o2)n1)C1CCOC1 | [
2,
1330,
2466,
1598,
1303,
1368,
1497,
1278,
429,
1641,
2664,
1973,
1394,
2564,
3
] | [
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][=C][C][=C][C][Branch2][Branch1][C][N][C][=N][C][Branch1][S][N][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2][=N][C][Branch2][Ring1][Ring2][N][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][S][Ring1][N][=N][Ring2][Ring1][N][=C][Ring2][Ring2][Ring1][C][=Branch1][C][=O][N][Dy] | CCc1cccc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(Nc3nc(-c4ccccc4Cl)cs3)n2)c1C(=O)N[Dy] | [
2,
1617,
1481,
1340,
2293,
1517,
428,
2616,
437,
1989,
2541,
3
] | [
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][Branch2][Branch1][=Branch1][C][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1][=N][C][Branch2][Ring1][Ring1][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | CCC(CNc1nc(Nc2ccc(C#N)cc2[N+](=O)[O-])nc(Nc2c(F)cccc2C(=O)N[Dy])n1)Oc1ccccc1C | [
2,
1313,
2260,
1820,
2999,
1361,
1318,
2042,
1339,
421,
1495,
1452,
3
] | [
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 |
[O][=C][Branch1][Ring1][N][Dy][C@@H1][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][Ring1][=Branch2][C][=N][C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][Ring2][Ring1][N] | O=C(N[Dy])[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(NCc2cc3ccccc3[nH]c2=O)nc(Nc2ccc(F)c(Cl)c2)n1 | [
2,
2668,
1311,
424,
435,
440,
1713,
1399,
440,
1308,
424,
1819,
2715,
2829,
1386,
2214,
1480,
3
] | [
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@H1][Branch2][Branch1][Ring2][N][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=N][Ring1][#Branch2][=N][C][Branch2][Ring1][Ring1][N][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][=N][Ring2][Ring1][=N][C][=Branch1][C][=O][N][Dy] | C=CC[C@H](Nc1nc(Nc2cccc(C(=O)OC)n2)nc(Nc2ncc(-c3ccccc3)s2)n1)C(=O)N[Dy] | [
2,
1964,
1459,
1341,
1342,
1609,
1294,
1465,
1361,
1401,
2347,
1507,
3
] | [
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][C@@H1][Branch2][Ring2][N][N][C][=N][C][Branch1][P][N][C][C][N][C][C][C][Branch1][C][C][Branch1][C][F][C][Ring1][#Branch1][=N][C][Branch1][=C][N][C][C][Branch1][Ring1][O][C][C][C][O][C][Ring1][#Branch1][=N][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][N][Dy] | C=CCC[C@@H](Nc1nc(NCCN2CCC(C)(F)C2)nc(NCC2(OC)CCOC2)n1)C(=O)N[Dy] | [
2,
1595,
1549,
1492,
1790,
1451,
1312,
1944,
1360,
1330,
1312,
1541,
3
] | [
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][=Branch2][N][C][=N][C][Branch2][Ring1][C][N][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][=N][C][Branch2][Ring1][Branch2][N][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Branch1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][=C][C][=C][Ring2][Ring2][Branch1][Cl] | COc1ccc(Nc2nc(NCc3cn(C)c(=O)[nH]c3=O)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cc1Cl | [
2,
1334,
1510,
2051,
1680,
1783,
2052,
1807,
1379,
2665,
437,
3
] | [
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][O][C][C][C][N][C][=N][C][Branch1][=C][N][C][=N][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][Branch2][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][O][F][=N][Ring2][Ring1][N] | C=CCOCCCNc1nc(Nc2nccc(OC)n2)nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)n1 | [
2,
1293,
1925,
1358,
1830,
2493,
1353,
1574,
1302,
1376,
432,
1480,
3
] | [
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 |
[O][=C][Branch2][Branch1][Branch2][C][=C][C][=C][Branch2][Ring2][N][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C@H1][C][C][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][Ring1][#Branch2][=N][C][Branch1][O][N][C][=N][C][=N][C][=C][Ring1][=Branch1][Br][=N][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][P][N][C][C][O][C][C][Ring1][=Branch1] | O=C(c1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ncncc3Br)n2)cc1)N1CCOCC1 | [
2,
2668,
1496,
1286,
1549,
1359,
2826,
1302,
2232,
1476,
2240,
443,
1355,
2619,
1467,
3
] | [
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][N][C][Branch2][Ring2][S][C][N][C][=N][C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][N][=C][Ring1][#Branch1][Cl][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][O][=N][NH1][C][Ring2][Ring2][C][=O] | Cn1c(CNc2nc(Nc3cc(Cl)cnc3Cl)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)n[nH]c1=O | [
2,
420,
1279,
2405,
1358,
1614,
1658,
2572,
1284,
451,
1430,
1339,
429,
1836,
2445,
430,
3
] | [
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][N][=C][C][Branch2][Branch1][Branch2][N][C][=N][C][Branch2][Ring1][C][N][C][C][N][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=N][Ring1][Branch2][=N][C][Branch2][Ring1][#Branch1][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#C][=C][Ring2][Ring2][=Branch1] | COc1cncc(Nc2nc(NCCn3cc(C4CC4)nn3)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)c1 | [
2,
2630,
1496,
1415,
1318,
1841,
1410,
1435,
2033,
1323,
1325,
1339,
438,
2655,
3
] | [
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 |
[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][O][Ring1][N][=N][C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][P] | N#Cc1ccccc1Nc1nc(Nc2cc(-c3cccc(Br)c3)no2)nc(N[C@@H](Cc2ccccc2F)C(=O)N[Dy])n1 | [
2,
424,
438,
1377,
2577,
2782,
1406,
1697,
1521,
432,
1339,
439,
3
] | [
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][C][=C][C][Branch2][Ring2][=N][N][C][=N][C][Branch1][O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl][=N][C][Branch2][Ring1][Ring2][N][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][N][=C][Ring1][#Branch2][O][C][=N][Ring2][Ring1][O][=C][Ring2][Ring2][C] | C#Cc1cccc(Nc2nc(Nc3ccncc3Cl)nc(Nc3c(C(=O)N[Dy])ccnc3OC)n2)c1 | [
2,
1831,
1473,
1542,
1429,
2889,
2142,
1823,
420,
3
] | [
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][Branch1][C][C][C][Branch2][Ring2][=Branch2][C][N][C][=N][C][Branch1][N][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][#N][=N][C][Branch1][#C][N][C][C][C][C@@H1][Ring1][Branch1][C][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=Branch2][=N][Ring2][Ring2][C] | Cc1ccc(C)c(CNc2nc(Nc3ncncc3C#N)nc(N3CCC[C@@H]3CC(=O)N[Dy])n2)n1 | [
2,
1357,
1332,
1626,
420,
2672,
2942,
1383,
1331,
440,
1528,
1287,
1375,
1597,
3
] | [
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][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch2][Ring2][P][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][=N][N][=C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][NH1][Ring1][#Branch2][=N][C][Branch1][S][N][C][C][C][C][C][N][C][=C][N][=C][Ring1][Branch1][Ring1][=Branch2][=N][Ring2][Ring1][=N][=C][Ring2][Ring2][Branch2] | O=C(N[Dy])c1ccc(C(F)(F)F)c(Nc2nc(NCc3nnc(C4CCOC4)[nH]3)nc(NCC3CCCn4ccnc43)n2)c1 | [
2,
2668,
1311,
424,
435,
1286,
1468,
420,
1458,
1359,
1640,
1345,
2564,
2601,
1386,
1540,
1318,
1321,
2333,
2372,
3
] | [
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][O][C][C][C][C][Branch2][Branch1][C][C][C][N][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=N][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][#Branch2][=N][C][Branch1][S][N][C][=N][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=N][Ring1][Branch2][=N][Ring2][Ring1][#Branch2][C][C][Ring2][Ring2][Ring1] | COC1CCC(CCNc2nc(Nc3ccnc(C(=O)N[Dy])c3)nc(Nc3nc(Cl)cc(Cl)n3)n2)CC1 | [
2,
1643,
1274,
428,
1332,
1341,
2216,
1302,
1369,
1386,
2558,
2256,
1355,
1274,
1995,
3
] | [
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][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][#Branch2][=N][C][Branch1][P][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][=N][Ring2][Ring1][N] | COc1cc(F)ccc1Nc1nc(NCc2cccc(C(=O)N[Dy])c2)nc(NCC(O)c2ccc(Cl)s2)n1 | [
2,
1423,
2360,
1849,
1546,
2185,
1284,
1495,
2340,
1480,
3
] | [
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][Branch2][Branch1][Ring2][N][C][=N][C][Branch1][S][N][C][C][=C][N][=C][N][Ring1][Branch1][C][C][O][C][Ring1][=Branch1][=N][C][Branch2][Ring1][=Branch1][N][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][C][Branch1][C][Br][=C][Ring1][O][F][=N][Ring2][Ring1][=C][=N][N][=C][Ring2][Ring2][Branch1][Cl] | Cc1cc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)n2)nnc1Cl | [
2,
1349,
1459,
1340,
1615,
1850,
1834,
1607,
1323,
1376,
432,
1379,
425,
1611,
423,
437,
3
] | [
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][=Branch1][Ring2][C][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=N][C][Branch1][P][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][O][Ring1][Branch2][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1][=N][Ring2][Ring1][N][N][Dy] | O=C(C[C@@H](Cc1ccc(F)cc1)Nc1nc(NCC2(C3CC3)CCCO2)nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])n1)N[Dy] | [
2,
2668,
2196,
1713,
423,
2029,
1515,
1492,
2063,
1845,
1329,
1937,
2941,
1480,
424,
435,
3
] | [
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][N][C][Branch2][Branch1][#Branch2][C][N][C][=N][C][Branch2][Ring1][N][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][Branch1][#C][N][C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Ring1][Branch2][=N][Ring2][Ring1][P][=N][NH1][C][Ring2][Ring2][Branch2][=O] | Cn1c(CNc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(N3CC(C(=O)N[Dy])C3)n2)n[nH]c1=O | [
2,
420,
1279,
2465,
2194,
2736,
1968,
1368,
1329,
1439,
1836,
2195,
430,
3
] | [
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][Branch2][Ring2][=Branch2][N][C][=N][C][Branch1][=N][N][C][C][Branch1][C][F][C][C][O][C][Ring1][=Branch1][=N][C][Branch1][#C][N][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][Ring2][Ring1][Branch2][C][=Branch1][C][=O][N][Dy] | C=CCC(Nc1nc(NCC2(F)CCOC2)nc(Nc2ccc3cn[nH]c3c2)n1)C(=O)N[Dy] | [
2,
1396,
1626,
1610,
2932,
2318,
1836,
1762,
1596,
3
] | [
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][Branch1][C][F][=C][C][Branch2][=Branch1][#Branch2][N][C][=N][C][Branch2][Ring1][#C][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=N][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][S][=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][Ring2][Branch2][=C][Ring2][Ring2][S] | COC(=O)c1cc(F)cc(Nc2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)c1 | [
2,
1621,
1647,
1487,
436,
1298,
438,
1342,
1283,
2013,
1808,
1393,
1291,
433,
2155,
1634,
1407,
1357,
1448,
1568,
1865,
1328,
433,
3
] | [
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][O][C][=C][C][=C][C][Branch2][Branch1][Branch1][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][Branch1][Ring1][S][C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch2][=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][Ring2][Ring2][Branch1][F] | COc1cccc(Nc2nc(NCc3ccc(SC)c(C#N)c3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)c1F | [
2,
1474,
1493,
2488,
1311,
1666,
2629,
1766,
1284,
451,
421,
1325,
1339,
421,
1897,
432,
3
] | [
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][Branch1][C][C][Branch1][C][C][C][O][C][=N][C][=Ring1][Branch1][C][N][C][=N][C][Branch1][=C][N][C][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][O] | CC(C)(C)c1ocnc1CNc1nc(NCc2cncc(F)c2)nc(Nc2cc(Br)ccc2C(=O)N[Dy])n1 | [
2,
1482,
2311,
1524,
1358,
2761,
1766,
2284,
1339,
429,
3
] | [
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][N][C][=C][Branch2][Branch1][Ring2][C][N][C][=N][C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=N][C][Branch2][Ring1][=Branch1][N][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][=N][=N][Ring2][Ring1][=N][C][Branch1][C][Br][=N][Ring2][Ring2][Branch1] | Cn1cc(CNc2nc(Nc3nc4ccccc4[nH]3)nc(N3[C@H](C(=O)N[Dy])C[C@@H]4CCCC[C@@H]43)n2)c(Br)n1 | [
2,
420,
1318,
2395,
1364,
1936,
442,
1343,
1353,
1634,
1368,
440,
1399,
440,
1308,
1724,
1460,
1323,
1652,
3
] | [
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 |
Subsets and Splits