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][N][C][=C][C][=C][Branch2][Ring2][O][N][C][=N][C][Branch1][#Branch2][N][C][=Branch1][C][=N][C][C][C][N][=N][C][Branch2][Ring1][Ring1][N][C@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=Branch2][C][=C][C][Ring2][Ring1][S][=N][Ring2][Ring2][Ring1] | CCn1cc2cc(Nc3nc(NC(=N)CCCN)nc(N[C@H](CC4CCCC4)C(=O)N[Dy])n3)ccc2n1 | [
2,
1274,
1303,
1543,
1445,
3009,
1361,
1634,
1326,
1399,
1274,
1463,
1287,
1375,
1293,
1413,
433,
1490,
3
] | [
0,
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0,
0,
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0,
0,
0,
0,
0,
0,
0,
0,
0,
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0,
0
] | [
1,
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0,
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
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1,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 |
[C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][#C][N][C][=N][C][Branch1][=Branch2][N][C][C][=N][NH1][C][=Ring1][Branch1][=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][O][=C][C][=C][Ring2][Ring2][C][Cl] | COC(=O)c1cc(Nc2nc(Nc3cn[nH]c3)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)ccc1Cl | [
2,
1621,
1500,
1599,
1370,
1373,
1402,
1466,
1697,
421,
1357,
1515,
432,
1339,
429,
1882,
420,
437,
3
] | [
0,
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
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0,
0
] | [
1,
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0,
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
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1
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1,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 |
[C][O][C][=C][C][=C][Branch2][Branch1][=Branch1][N][C][=N][C][Branch1][N][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=N][C][Branch2][Ring1][N][N][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=N][N][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][=C][C][=C][Ring2][Ring2][Branch1][Cl] | COc1ccc(Nc2nc(Nc3ccn(C)n3)nc(Nc3c(C(=O)N[Dy])cnn3-c3ccc(F)cc3)n2)cc1Cl | [
2,
1334,
1516,
1565,
2398,
2481,
2155,
1318,
1368,
1385,
1343,
1286,
1515,
1379,
2665,
437,
3
] | [
0,
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
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] | [
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
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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][S][C][Branch2][Branch1][#Branch2][N][C][=N][C][Branch2][Ring1][Branch1][N][C][C][=C][C][Branch1][Ring1][O][C][=N][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][Branch1][C][Cl][=N][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][O][Cl][=N][Ring2][Ring1][P][=N][Ring2][Ring2][#Branch1] | CCOC(=O)c1csc(Nc2nc(NCc3cc(OC)nc4ccccc34)nc(Nc3cc(Cl)nc(C(=O)N[Dy])c3Cl)n2)n1 | [
2,
2200,
1337,
1538,
1416,
2539,
1660,
2473,
1353,
1686,
1276,
1302,
1376,
437,
1439,
1719,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
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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][Branch1][C][I][C][=C][C][=C][Ring1][#Branch1][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][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][=C] | O=C(N[Dy])c1c(I)cccc1Nc1nc(NCC2CCN(CC(F)F)CC2)nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)n1 | [
2,
2668,
1311,
424,
435,
1275,
1284,
451,
1525,
1359,
2242,
1907,
1350,
2232,
1378,
2024,
441,
1528,
2253,
1379,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
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0,
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0,
0,
0,
0,
0,
0,
0,
0,
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1
] | [
1,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 |
[C][C][=C][C][=C][Branch2][Branch1][=Branch2][N][C][=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][C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][Ring2][Ring1][#C][N][=N][Ring2][Ring2][=Branch1] | Cc1ccc(Nc2nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)nc(Nc3nc4ccccc4s3)n2)nn1 | [
2,
1357,
1510,
2194,
1303,
1368,
1468,
1791,
2442,
1751,
1394,
424,
1690,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
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0
] | [
1,
0,
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0,
0,
0,
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0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[C][#C][C][O][C][=C][C][=C][Branch2][Branch1][Branch2][C][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][Branch1][N][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][S][C][=C][Ring2][Ring2][Branch2] | C#CCOc1ccc(CNc2nc(NCc3nc4cc(F)ccc4o3)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)cc1 | [
2,
1831,
1334,
2375,
2161,
2867,
1406,
1634,
1407,
2112,
1424,
2140,
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 |
[N][#C][C][=C][C][=C][Branch2][Branch1][=Branch1][C][N][C][=N][C][Branch2][Ring1][#Branch1][N][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=N][C][Branch1][S][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][P][N][=C][Ring2][Ring2][=Branch2] | N#Cc1ccc(CNc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(Nc3cnccc3C(=O)N[Dy])n2)nc1 | [
2,
424,
438,
1286,
2260,
2406,
2835,
1386,
1428,
1452,
1287,
1439,
1611,
434,
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][Ring1][=Branch1][N][N][=C][Branch1][C][C][C][Branch2][Branch1][Branch2][C][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][C][N][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][=C][S][C][=Ring1][Branch1][=N][Ring2][Ring1][S][=C][Ring2][Ring2][Branch2][C] | Cc1ccccc1-n1nc(C)c(CNc2nc(NC[C@@H]3C[C@H](F)CN3Cc3ccnn3C)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)c1C | [
2,
1755,
2138,
1332,
2375,
1454,
1498,
1674,
1451,
1917,
1349,
1808,
1371,
1667,
2549,
1424,
1877,
420,
3
] | [
0,
0,
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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][C@@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][N][C][=N][C][Branch1][#Branch2][N][C][=C][C][=N][C][=N][Ring1][=Branch1][=N][C][Branch1][=C][N][C][=C][N][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=N][Ring2][Ring1][=Branch1] | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(Nc2ccncn2)nc(Nc2cnc(Cl)cc2Cl)n1 | [
2,
1589,
1445,
2948,
2400,
1869,
1784,
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][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][C][=N][C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch1][N][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=O][=N][Ring2][Ring1][#C] | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2OC(F)(F)F)nc(Nc2ncccc2C=O)n1 | [
2,
1357,
2581,
1927,
1303,
1593,
2699,
1503,
1725,
422,
1278,
1394,
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][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][=N][C][Branch1][=N][N][C][=C][C][Branch1][C][O][=C][C][=N][Ring1][#Branch1][=N][Ring2][Ring1][=Branch2] | O=C(N[Dy])c1ncccc1Nc1nc(NCc2cccc3c2OCO3)nc(Nc2cc(O)ccn2)n1 | [
2,
2668,
1311,
424,
435,
420,
425,
1405,
1340,
2902,
1851,
1511,
1987,
1375,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
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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][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][=N][C][Branch1][#C][N][C][C][=C][N][=C][Branch1][C][F][C][=C][Ring1][#Branch1][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][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][#C] | COc1c(F)cccc1Nc1nc(NCc2cnc(F)cc2C)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | [
2,
1644,
1525,
1364,
1615,
2118,
1466,
1634,
1407,
1357,
1515,
1394,
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][C][C][Branch2][Branch1][=Branch2][C][N][C][=N][C][Branch2][Ring1][C][N][C][=N][C][Branch1][C][Cl][=C][C][=N][NH1][C][Ring1][Branch1][=N][Ring1][#Branch2][=N][C][Branch2][Ring1][#Branch1][N][C][=N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][C][=C][Ring1][#Branch2][NH1][Ring1][=N][=N][Ring2][Ring1][#C][C][N][Ring2][Ring2][=Branch1] | O=C1CC(CNc2nc(Nc3nc(Cl)c4cn[nH]c4n3)nc(Nc3nc4cc(C(=O)N[Dy])ccc4[nH]3)n2)CN1 | [
2,
2668,
1274,
2378,
1341,
2558,
1836,
2103,
1408,
1324,
1432,
1346,
442,
1724,
2020,
424,
2074,
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][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][N][C][=N][C][Branch1][#C][N][C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][Branch1][=C][N][C][=C][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=N][Ring2][Ring1][=Branch2] | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCCN2CCN(C)CC2)nc(Nc2cncc(OC)c2)n1 | [
2,
1589,
1489,
1782,
1351,
1812,
1382,
1362,
1375,
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][N][C][=C][C][=C][Branch2][Ring2][S][N][C][=N][C][Branch1][N][N][C][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][=N][C][Branch2][Ring1][=Branch1][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][N][C][=C][C][Ring2][Ring2][Ring1][=N][Ring2][Ring2][=Branch1] | CCn1cc2cc(Nc3nc(NCc4ccc[nH]c4=O)nc(Nc4c(C)cc(C)cc4C(=O)N[Dy])n3)ccc2n1 | [
2,
1274,
1303,
1491,
1565,
1367,
2008,
2088,
1317,
1995,
1690,
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 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][N][C][C][C][Branch1][Ring2][C][Ring1][Branch1][O][C][C][O][Ring1][=Branch1][=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][Ring2][Ring1][P] | O=C(N[Dy])c1ccc(I)cc1Nc1nc(NCCN2CCC3(C2)OCCO3)nc(NCc2ccc(CN3CCCC3=O)cc2)n1 | [
2,
2668,
1311,
424,
435,
1286,
1284,
451,
1325,
1706,
1331,
1837,
1316,
2264,
1353,
1367,
1722,
2017,
1817,
1439,
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 |
[O][=C][Branch1][Ring1][N][Dy][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=N][C][Branch2][Ring1][C][N][C][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=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][Ring2][Ring2][#Branch1] | O=C(N[Dy])[C@@H]1Cc2ccccc2N1c1nc(NCCC2OCCc3ccccc32)nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)n1 | [
2,
2668,
1311,
424,
435,
440,
1755,
424,
1819,
1371,
1331,
1307,
1377,
1344,
1874,
2874,
1719,
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][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][=N][C][Branch1][=N][N][C][C][C][Branch1][C][C][S][Branch1][C][C][=O][=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][Ring1][#Branch2] | COC(=O)c1sccc1Nc1nc(NCCC(C)S(C)=O)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | [
2,
2035,
1932,
1402,
2642,
1761,
1361,
1518,
1302,
1399,
2058,
1355,
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][Branch2][Branch1][O][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][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][Cl][C][=C][Ring1][#Branch1][Cl][=N][Ring2][Ring2][Ring2][=C][Ring2][Ring2][O][F] | COc1cccc(Nc2nc(NCc3cccnc3-n3ccnc3C)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)c1F | [
2,
1474,
1704,
1359,
1764,
1318,
1955,
1484,
1518,
1407,
1357,
1869,
1536,
2505,
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 |
[C][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch2][Branch1][#Branch2][N][C][=N][C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][C][Branch2][Ring1][=Branch1][N][C][C][=N][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][=C][Ring1][Branch2][NH1][Ring1][O][=N][Ring2][Ring1][#C][C][=Branch1][C][=O][N][Dy] | CC(OC(C)(C)C)C(Nc1nc(NCc2cccc(C(F)(F)F)c2)nc(NCc2nc3c(F)c(F)ccc3[nH]2)n1)C(=O)N[Dy] | [
2,
1935,
1538,
2402,
1369,
1353,
1370,
2346,
1362,
2263,
1684,
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 |
[O][=C][Branch2][=Branch1][Ring2][C][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][Branch1][P][N][C][C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][C][Branch2][Ring1][Branch1][N][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][S][N][Dy] | O=C(C[C@H](Cc1ccc(Cl)cc1)Nc1nc(NCCCOc2cccc(F)c2)nc(NCC(c2cccs2)N2CCOCC2)n1)N[Dy] | [
2,
2668,
2196,
1674,
423,
2029,
1470,
1492,
3003,
2358,
1345,
1286,
1530,
1467,
1424,
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][C][=C][C][=C][Branch2][Ring2][N][C][N][C][=N][C][Branch1][#Branch2][N][C][C][N][=C][O][N][=Ring1][Branch1][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=Branch2][C][Branch1][=Branch2][O][C][C][C][O][C][Ring1][Branch1][=C][Ring2][Ring2][#Branch1] | Cc1ccc(CNc2nc(NCc3ncon3)nc(Nc3cccc(C)c3C(=O)N[Dy])n2)c(OC2CCOC2)c1 | [
2,
1357,
1304,
1279,
1778,
2830,
2572,
2044,
1339,
434,
420,
1326,
1307,
1330,
1316,
2276,
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][C][C][C@@H1][Branch2][Ring2][=C][C][N][C][=N][C][Branch1][S][N][C][C][=N][O][C][=C][Ring1][Branch1][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][S][N][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Ring1][=Branch2][=N][Ring2][Ring1][#Branch2][N][Ring2][Ring1][P] | O=C1CC[C@@H](CNc2nc(NCc3noc4c3COCC4)nc(N3CCC(C(=O)N[Dy])C3)n2)N1 | [
2,
2668,
1274,
440,
1304,
1305,
1827,
429,
1291,
1569,
1308,
1386,
1331,
1368,
1343,
1355,
424,
2486,
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][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=N][C][Branch2][Ring1][=Branch1][N][C][=N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N][=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][Ring1][P] | Cc1cccnc1NC(=O)CCNc1nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1 | [
2,
1357,
1414,
1387,
1274,
1454,
1830,
2661,
1568,
442,
1410,
1408,
1725,
1593,
433,
1724,
1439,
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][N][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][=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] | CN(C)c1cccnc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)nc(Nc2cc([N+](=O)[O-])ccc2C(=O)N[Dy])n1 | [
2,
420,
1431,
1286,
1816,
1354,
2797,
1408,
1317,
2661,
1568,
1339,
438,
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][Ring2][#Branch2][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][Ring1][O][=N][C][Branch1][=Branch2][N][C][=N][C][=C][O][Ring1][Branch1][=N][Ring2][Ring1][Branch2][=C][Ring2][Ring1][#C][C][=Branch1][C][=O][N][Dy] | Cc1cccc(Nc2nc(Nc3ccc(-c4ncc[nH]4)cc3)nc(Nc3ncco3)n2)c1C(=O)N[Dy] | [
2,
2270,
1573,
1820,
2810,
1572,
2800,
2658,
2385,
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][=C][N][=C][Branch2][Branch1][Ring1][N][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][N+1][Branch1][C][O-1][=C][Ring1][#Branch1][=N][C][Branch2][Ring1][#Branch1][N][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][S][C][=N][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][=N][Ring2][Ring1][=N][S][C][Ring2][Ring2][Ring1][=C][Ring2][Ring2][#Branch1] | COc1ccc2nc(Nc3nc(NCc4ccc[n+]([O-])c4)nc(Nc4c(C(=O)N[Dy])sc5ncccc45)n3)sc2c1 | [
2,
1334,
1315,
1449,
1916,
447,
1284,
446,
1430,
1972,
1302,
1337,
1660,
422,
1622,
1411,
1337,
1995,
2276,
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][=C][N][Ring1][Branch1][C][C][C][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O][=N][C][Branch2][Ring1][=Branch1][N][C][=C][Branch1][C][Br][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][O][Br][=N][Ring2][Ring1][#C] | Cc1nncn1CCCNc1nc(Nc2cccc(N3CCCC3)c2)nc(Nc2c(Br)cc(C(=O)N[Dy])cc2Br)n1 | [
2,
1274,
1757,
424,
2285,
2657,
2238,
1376,
1418,
1323,
1275,
1657,
443,
1394,
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][N][=C][Branch2][Branch1][Branch2][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2][=N][C][Branch2][Ring1][Branch1][N][C@H1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#C][S][Ring2][Ring2][Branch1] | Cc1cnc(Nc2nc(NCc3nnc(C(C)(C)C)s3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)s1 | [
2,
2143,
1496,
2319,
2359,
1751,
1406,
1634,
423,
1521,
437,
1339,
438,
433,
2082,
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][=Branch1][C][=O][C][=C][C][Branch2][Branch1][Branch1][N][C][=N][C][Branch2][Ring1][C][N][C][C][=C][Branch1][C][C][C][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O][=N][C][Branch2][Ring1][Ring2][N][C][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][C][C][C][Ring1][O][=N][Ring2][Ring1][=C][=C][S][Ring2][Ring2][Ring2] | COC(=O)c1cc(Nc2nc(NCc3c(C)cc(C)[nH]c3=O)nc(NCC3(CC(=O)N[Dy])CCCCC3)n2)cs1 | [
2,
1621,
1493,
2051,
2512,
1373,
2052,
2580,
1407,
1547,
1419,
1379,
1560,
1996,
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][C][Branch2][=Branch1][Ring1][C][C][N][C][=N][C][Branch2][Ring1][#Branch2][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=N][C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][=Branch1][C][C][Ring2][Ring2][=C][=O] | CN1CC(CCNc2nc(NCc3cccnc3N3CCC(C(N)=O)CC3)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)CC1=O | [
2,
420,
1285,
2463,
1274,
1894,
1764,
1331,
2259,
1466,
1697,
421,
1357,
1863,
1290,
1690,
1274,
1300,
421,
430,
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][Branch2][Branch1][#Branch2][C][N][C][=N][C][Branch2][Ring1][#Branch1][N][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][C][C][C][C][C][O][C][Ring1][=Branch1] | COC(CNc1nc(NCCCCN2C(=O)c3ccccc3C2=O)nc(Nc2cc(F)ccc2C(=O)N[Dy])n1)C1CCCOC1 | [
2,
1330,
2465,
2406,
2835,
1766,
2360,
1290,
1322,
1547,
1834,
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][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Branch1][Ring1][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][Branch1][P][N][C@H1][C][C][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Ring1][=Branch2][=N][Ring2][Ring1][=N][=C][Ring2][Ring2][Ring2] | CC(=O)c1cccc(Nc2nc(NCc3nc4ccccc4c(=O)[nH]3)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)c1 | [
2,
1550,
1473,
1449,
2432,
2897,
1378,
1634,
1274,
440,
1368,
1343,
2452,
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][S][C][=N][C][=Ring1][Branch1][N][C][=N][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][C][Ring1][#Branch2][=C][Ring1][=C][=N][C][Branch1][S][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2][=N][Ring2][Ring1][=C] | COC(=O)c1scnc1Nc1nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)nc(Nc2nc(C3CC3)cs2)n1 | [
2,
2412,
1276,
1402,
1502,
1303,
1275,
1532,
1344,
1791,
1386,
1296,
2219,
1560,
1329,
1379,
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][Branch2][Branch1][C][N][C][=N][C][Branch1][S][N][C][C][=C][C][=C][C][C][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][=N][C][Branch2][Ring1][Ring2][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=Ring2][Ring2][#Branch1] | Cc1cc(Nc2nc(NCc3cccc4cc[nH]c34)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)n(C(C)C)n1 | [
2,
1274,
1275,
1481,
2048,
3019,
1363,
1279,
1587,
1379,
2144,
1332,
2296,
431,
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][Branch2][Branch1][Branch2][N][C][=N][C][Branch1][P][N][C][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][Br][S][Ring1][#Branch1][=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][Ring2][Ring1][=C][C][C][O][C][C][Ring2][Ring2][Branch1] | O=C(N[Dy])C1(Nc2nc(NCCc3cc(Br)c(Br)s3)nc(Nc3n[nH]c4c(Cl)cc([N+](=O)[O-])cc34)n2)CCOCC1 | [
2,
2668,
1311,
424,
435,
420,
1496,
1492,
1293,
1469,
1323,
1942,
1484,
1653,
2520,
1275,
1448,
1291,
1465,
1379,
1785,
2082,
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][C][C@@H1][Branch2][Branch1][N][N][C][=N][C][Branch1][S][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=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][C][=Branch1][C][=O][N][Dy] | C=CCC[C@@H](Nc1nc(Nc2ccncc2C(=O)OC)nc(Nc2nc(NCc3ccc(F)cc3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | [
2,
1595,
1789,
2281,
1957,
1810,
1606,
1916,
1515,
421,
2291,
1381,
2553,
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@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][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][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][Ring2][Ring2][Branch2] | O=C(N[Dy])[C@@H]1Cc2ccccc2N1c1nc(NCc2ccc(C(=O)N3CCCC3)cc2)nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)n1 | [
2,
2668,
1311,
424,
435,
440,
1755,
424,
1819,
1466,
1794,
2330,
1817,
2155,
2736,
1865,
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@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][N][C][=N][C][Branch2][Ring1][C][N][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][Branch1][C][F][F][=N][C][Branch1][P][N][C][C][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][=Branch1][Ring1][Ring1][=N][Ring2][Ring1][O] | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2nn(C)cc2C(F)F)nc(NCC2CC3CC2C2CC32)n1 | [
2,
1592,
1341,
1370,
1431,
1452,
1350,
1378,
1635,
2944,
1356,
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][O][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][=N][C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][=C][=N][C][Branch2][Ring1][Ring2][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][C] | CCON(CC)C(=O)CNc1nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | [
2,
1475,
424,
1311,
1313,
1691,
1894,
1721,
424,
1782,
1384,
1791,
1363,
1279,
1587,
1597,
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][Branch1][C][Cl][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][O][N][C][=N][C][Branch1][N][N][C][C][C@@H1][C][O][C][C@H1][Ring1][Branch1][O][=N][C][Branch1][=N][N][C][=C][N][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1] | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCC[C@@H]2COC[C@H]2O)nc(Nc2cncc(Cl)n2)n1 | [
2,
1855,
2602,
2223,
429,
2660,
2248,
1447,
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][C][O][C][=C][C][=N][C][Branch2][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][Ring2][N][C@@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring2][Ring1][=C][=C][Ring2][Ring2][Branch1] | CCOc1ccnc(Nc2nc(NCC3CCCn4ccnc43)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)c1 | [
2,
1561,
1276,
1481,
1340,
1540,
1318,
1321,
2333,
1363,
1518,
1407,
1357,
1530,
1379,
1897,
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][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=N][C][Branch1][#C][N][C][C][C][N][C][C][N][Ring1][=Branch1][C][C][Ring1][=Branch1][=N][C][Branch1][=N][N][C][C][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][=N][Ring2][Ring1][Branch2] | O=C(N[Dy])[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCC2CN3CCN2CC3)nc(Nc2cc[nH]c(=O)c2)n1 | [
2,
2668,
1311,
424,
435,
441,
423,
2030,
1448,
1568,
1958,
1285,
1917,
2058,
2543,
2282,
2105,
1403,
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][Branch1][Ring1][N][Dy][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Br][C][=C][Ring1][Branch2][N][C][=N][C][Branch1][#Branch2][N][C][C][=N][C][=C][S][Ring1][Branch1][=N][C][Branch2][Ring1][Branch1][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=N][Ring2][Ring1][O] | O=C(N[Dy])c1cc(Cl)c(Br)cc1Nc1nc(NCc2nccs2)nc(NCC(O)COc2cccc(Cl)c2Cl)n1 | [
2,
2668,
1311,
424,
435,
1293,
1478,
1323,
1362,
2516,
1530,
2358,
2930,
1356,
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][Branch1][Branch1][N][C][=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][C][Branch2][Ring1][C][N][C][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][O][Ring1][=Branch2][=N][Ring2][Ring1][=C][=C][Ring2][Ring2][Branch1] | O=C(N[Dy])c1cccc(Nc2nc(NCc3nc(-c4ccncc4)no3)nc(NCC3CCC4(CCC4)CO3)n2)c1 | [
2,
2668,
1311,
424,
435,
1473,
1493,
1631,
1572,
1558,
1523,
1419,
2489,
1984,
2231,
1379,
1897,
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][S][C][=C][Ring1][Branch1][C][N][C][=N][C][Branch1][S][N][C][=C][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=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][Ring1][P] | Cc1cscc1CNc1nc(Nc2ccc3cccnc3c2)nc(Nc2c(OC(F)(F)F)cccc2C(=O)N[Dy])n1 | [
2,
1319,
2158,
2005,
1293,
2148,
1656,
1318,
1388,
2699,
1286,
1419,
1339,
439,
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][=N][C][=C][Branch2][Branch1][Ring2][N][C][=N][C][Branch1][S][N][C][C][Branch1][C][F][Branch1][C][F][C][C][C][C][Ring1][Ring1][=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][C][=N][Ring2][Ring2][Ring1] | COc1ncc(Nc2nc(NCC(F)(F)CC3CC3)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)cn1 | [
2,
1330,
1433,
1459,
1608,
2884,
2002,
1814,
1490,
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][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=N][C][Branch1][S][N][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=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][=C] | C=C(C)C(=O)NCCNc1nc(Nc2n[nH]cc2C(=O)OCC)nc(Nc2c(C)cc(Br)cc2C(=O)N[Dy])n1 | [
2,
2401,
1464,
1340,
2135,
2587,
1949,
421,
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][C][C][N][Branch2][Branch1][#C][C][=Branch1][C][=O][C][C][N][C][=N][C][Branch1][=N][N][C][=C][C][Branch1][C][O][=C][C][=N][Ring1][#Branch1][=N][C][Branch2][Ring1][=C][N][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][O][C][C][=Branch1][C][=O][N][Dy][=C][Ring1][N][=C][S][Ring1][P][=N][Ring2][Ring1][S][C][C][Ring2][Ring2][O] | CN1CCN(C(=O)CCNc2nc(Nc3cc(O)ccn3)nc(Nc3nc(-c4cccc(OCC(=O)N[Dy])c4)cs3)n2)CC1 | [
2,
420,
2381,
1306,
1336,
1278,
1274,
1940,
1511,
1987,
1606,
1359,
1473,
1326,
2645,
1295,
1315,
433,
2057,
1424,
1274,
1300,
429,
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][Branch2][Branch1][C][C][C@H1][C][C][C][N][Ring1][Branch1][C][=N][C][Branch1][S][N][C][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][=N][C][Branch1][=C][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring2][=N][Ring2][Ring1][#Branch2][N][Dy] | O=C(C[C@H]1CCCN1c1nc(NCCCN2C(=O)CCC2=O)nc(NCC(=O)NC2CCC2)n1)N[Dy] | [
2,
2668,
2113,
441,
1715,
1463,
1386,
1331,
1387,
2244,
1944,
1866,
1557,
1355,
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][O][C][=C][C][Branch2][Branch1][Branch1][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][C][Ring1][Branch2][=N][C][Branch2][Ring1][Ring1][N][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][=C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring2][Ring2][=Branch2][O][C] | COc1cc(Nc2nc(NCc3nc4c(s3)CCCCC4)nc(NCC(C)Oc3ccc(Cl)cc3)n2)c(C(=O)N[Dy])cc1OC | [
2,
1423,
1493,
1359,
1612,
1953,
2339,
1361,
1527,
1495,
1470,
1379,
1804,
434,
1294,
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][C][C][N][C][=Branch1][C][=O][N][C][C][N][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][Branch1][Branch1][O][C][C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][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][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring2][C] | CC(C)NC(=O)NCCNc1nc(NCC2(OCCO)CCS(=O)(=O)C2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | [
2,
1526,
1279,
1464,
1454,
2916,
1466,
1634,
1407,
1357,
1515,
1597,
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][C@H1][Branch2][Ring1][P][N][C][=N][C][Branch1][=Branch2][N][C][C][=C][Branch1][C][Cl][Cl][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][O] | O=C(N[Dy])[C@H]1CC[C@H](Nc2nc(NCC=C(Cl)Cl)nc(NCc3ccccn3)n2)CC1 | [
2,
2668,
1311,
424,
435,
441,
2460,
1283,
439,
2332,
2996,
1476,
1563,
1622,
2151,
1274,
1413,
429,
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][O][C][=C][C][=C][C][Branch2][Branch1][Branch2][C][C][=C][Branch2][Ring2][=N][N][C][=N][C][Branch1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1][=N][C][Branch2][Ring1][=Branch1][N][C][=C][Branch1][C][F][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=Branch2][O][N][=Ring2][Ring1][#C][=C][Ring2][Ring2][Branch1] | COc1cccc(-c2cc(Nc3nc(Nc4nncs4)nc(Nc4c(F)cc(Br)cc4C(=O)N[Dy])n3)on2)c1 | [
2,
1474,
1496,
1319,
1542,
1599,
2931,
1418,
1301,
2177,
1455,
434,
429,
424,
450,
422,
438,
1897,
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][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Branch1][O][N][C][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][Branch1][C][Cl][=N][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][O][Cl][=N][Ring2][Ring2][C][=N][NH1][C][=Ring2][Ring2][Branch2][C][Ring2][Ring2][O][Branch1][C][C][C] | CC(C)(C)OC(=O)N1Cc2c(Nc3nc(Nc4cccc(OCc5ccccc5)c4)nc(Nc4cc(Cl)nc(C(=O)N[Dy])c4Cl)n3)n[nH]c2C1(C)C | [
2,
2043,
1280,
1313,
1704,
1454,
1342,
1835,
1791,
1353,
1686,
1276,
1302,
1376,
437,
1597,
1836,
1847,
428,
420,
1300,
429,
1332,
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][C][=C][C][Branch2][Branch1][=Branch1][N][C][=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][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][#Branch2][Cl][=N][Ring2][Ring1][#C][=C][N][=C][Ring2][Ring2][=Branch1][Br] | Cc1cc(Nc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)cnc1Br | [
2,
1349,
1516,
2374,
2252,
1544,
1593,
437,
1394,
421,
1611,
426,
443,
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][=Branch1][C][C][Branch2][Branch1][=Branch2][C][N][C][=N][C][Branch1][S][N][C][C][=N][O][C][=C][Ring1][Branch1][C][O][C][C][Ring1][=Branch1][=N][C][Branch2][Ring1][#Branch2][N][C][=N][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][S][Ring1][=C][=N][Ring2][Ring1][S][C][C][C][C][C][Ring2][Ring2][Branch2][N][Dy] | O=C(CC1(CNc2nc(NCc3noc4c3COCC4)nc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)n2)CCCCC1)N[Dy] | [
2,
2668,
1487,
426,
1274,
2378,
1827,
429,
1291,
1569,
1308,
1512,
1340,
1473,
1448,
1479,
1560,
2045,
1424,
1547,
2195,
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,
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][=N][C][Branch2][=Branch1][Ring2][N][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][=N][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][=C][Ring1][Branch2][NH1][Ring1][O][=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][Ring2][Ring2][=C][C][=C][Ring2][Ring2][O][N+1][=Branch1][C][=O][O-1] | Cc1nc(Nc2nc(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)ccc1[N+](=O)[O-] | [
2,
1274,
1276,
2196,
1454,
1370,
2346,
1362,
2263,
2287,
1518,
1283,
427,
1357,
1468,
1346,
1290,
1536,
1882,
429,
1381,
3
] | [
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][Branch1][Ring2][C][C][=C][Branch2][Ring2][=C][N][C][=N][C][Branch1][N][N][C][=N][C][=Branch1][C][=O][C][S][Ring1][=Branch1][=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][#Branch2][C][=Branch1][C][=O][N][Dy] | C=CCC(CC=C)(Nc1nc(NC2=NC(=O)CS2)nc(Nc2ccc(N3CCOCC3)cc2)n1)C(=O)N[Dy] | [
2,
1602,
1514,
2672,
3026,
1671,
3023,
1513,
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][O][C][=C][C][=C][Branch2][Branch1][N][C][C@H1][Branch2][Ring2][P][N][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][Br][=N][Ring1][#Branch1][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][N][=C][Ring1][#Branch2][Cl][=N][Ring2][Ring1][O][C][=Branch1][C][=O][N][Dy][C][=C][Ring2][Ring2][Branch2][O][C] | COc1ccc(C[C@H](Nc2nc(NCc3cccc(Br)n3)nc(Nc3cc(C(F)(F)F)cnc3Cl)n2)C(=O)N[Dy])cc1OC | [
2,
1655,
1279,
2525,
1358,
1563,
1323,
1417,
1937,
2250,
1670,
437,
2377,
1294,
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][=N][C][Branch2][Ring2][#Branch2][N][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][=N][C][Branch1][#C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][S][Cl] | Cc1nc(Nc2nc(NCc3ccc(F)nc3)nc(N3CCCC[C@@H]3C(=O)N[Dy])n2)ccc1Cl | [
2,
1274,
1276,
1573,
1916,
2344,
1383,
1338,
440,
1372,
1287,
1375,
421,
1720,
433,
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 |
[C][N][C][C][N][Branch2][Branch1][Branch2][C][C][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][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][C][C][Ring2][Ring2][Branch2] | CN1CCN(CCNc2nc(NCc3ccc(-n4cncn4)cc3)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)CC1 | [
2,
420,
2381,
1496,
1274,
1947,
2249,
1361,
1318,
2042,
1339,
1694,
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][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Branch1][O][N][C][=N][C][Branch2][Ring1][#Branch2][N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][C][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch2][Ring1][C][N][C][C][Branch1][C][C][=C][S][C][=Ring1][=Branch1][C][=Branch1][C][=O][O][C][=N][Ring2][Ring1][S][=N][Ring2][Ring2][#Branch1] | COC(=O)c1cccc(Nc2nc(Nc3cc(C(=O)N[Dy])ccc3C(F)(F)F)nc(Nc3c(C)csc3C(=O)OC)n2)n1 | [
2,
1365,
1473,
1704,
1894,
1317,
1584,
1437,
1749,
1425,
2595,
1810,
1424,
1719,
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@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][=N][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][Ring2][Ring1][Branch2] | O=C(N[Dy])[C@H](Cc1ccc(Br)cc1)Nc1nc(NCc2ccc(F)nc2)nc(Nc2ccc(F)cc2F)n1 | [
2,
2668,
1311,
424,
435,
441,
423,
2029,
1323,
1325,
1916,
2344,
2518,
432,
1403,
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][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=N][C][Branch1][#Branch2][N][C][C][=C][N][=N][S][Ring1][Branch1][=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][#Branch2] | O=C(N[Dy])[C@@H]1Cc2ccccc2CN1c1nc(NCc2cnns2)nc(Nc2ccc(N3CCCC3=O)cc2)n1 | [
2,
2668,
1311,
424,
435,
440,
1978,
424,
1344,
420,
1636,
2100,
2356,
2697,
2017,
1594,
1355,
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][=Branch1][C][=O][C][=C][N][=C][Branch2][Branch1][N][N][C][=N][C][Branch2][Ring1][#Branch2][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=N][C][Branch2][Ring1][Ring1][N][C][=C][N][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][Ring1][C][=N][Ring2][Ring2][#Branch2] | COC(=O)c1cnc(Nc2nc(NCc3cccnc3N3CCC(C(N)=O)CC3)nc(Nc3cnc(Cl)cc3C(=O)N[Dy])n2)cn1 | [
2,
1365,
1537,
1789,
1894,
1764,
1331,
2259,
1361,
1428,
1470,
2585,
420,
2193,
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][Branch2][Branch1][Ring1][C][C@H1][C][C][C][N][Ring1][Branch1][C][=N][C][Branch1][N][N][C][=N][N][=C][Branch1][C][S][S][Ring1][=Branch1][=N][C][Branch2][Ring1][C][N][C][=N][NH1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][Ring2][Ring1][Branch2][N][Dy] | O=C(C[C@H]1CCCN1c1nc(Nc2nnc(S)s2)nc(Nc2n[nH]c3cc(F)ccc23)n1)N[Dy] | [
2,
2668,
1449,
1674,
1715,
1463,
2470,
2847,
2508,
1301,
2064,
1403,
424,
435,
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][O][C][Branch2][Branch1][P][C][N][C][=N][C][Branch2][Ring1][Branch2][N][C][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=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][Ring2][Ring2][Ring1][C][N][Branch1][C][C][C] | CCOC(CNc1nc(NCC2CC(=O)N(Cc3ccccc3)C2)nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)n1)CN(C)C | [
2,
1274,
1294,
2091,
420,
1502,
2751,
1484,
1303,
1368,
1497,
1278,
429,
1641,
1490,
1633,
1332,
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][N][N][=C][C][=C][C][Branch2][Ring2][P][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][C][Branch1][S][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][Ring2][Ring1][=N][=C][C][=C][Ring2][Ring2][Ring2][Ring2][Ring2][#Branch1] | Cn1ncc2cc(Nc3nc(Nc4c(Br)cccc4C(=O)N[Dy])nc(Nc4cccc5ncccc45)n3)ccc21 | [
2,
1633,
2638,
1458,
1359,
1318,
1323,
1525,
1290,
2511,
2848,
1411,
1882,
1996,
431,
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][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=N][C][Branch2][Ring1][Branch2][N][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][C][C][Ring1][=N][=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][P] | O=C(N[Dy])[C@@H]1Cc2ccccc2CN1c1nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)nc(Nc2ncc(-c3ccccc3)s2)n1 | [
2,
2668,
1311,
424,
435,
440,
1978,
424,
1344,
420,
1466,
1711,
1660,
1869,
1399,
1724,
1361,
1401,
2347,
1439,
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 |
[O][=C][Branch1][Ring1][N][Dy][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][N][=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] | O=C(N[Dy])[C@H]1Cc2ccccc2CN1c1nc(Nc2ccc(Cl)nc2)nc(Nc2ccc3cn[nH]c3c2)n1 | [
2,
2668,
1311,
424,
435,
441,
1978,
424,
1344,
420,
2303,
1885,
2318,
1836,
1762,
1403,
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][Branch1][C][C][C][Branch2][Branch1][#C][N][C][=N][C][Branch2][Ring1][O][N][C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][Branch2][C][Ring1][Branch1][C][Ring1][#Branch1][Ring1][N][=N][C][Branch2][Ring1][Branch1][N][C][=N][NH1][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][=C][Ring1][O][Ring1][Branch2][=N][Ring2][Ring1][S][C][=Branch1][C][=O][N][Dy] | CCC(C)C(Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2n[nH]c3c(F)c(F)ccc23)n1)C(=O)N[Dy] | [
2,
1620,
2018,
1927,
2519,
1399,
1528,
1950,
1463,
1312,
1410,
1406,
1653,
2346,
1398,
1329,
1813,
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][=O][C][=C][C][=C][Branch2][=Branch1][#Branch2][C][C@H1][Branch2][Branch1][#C][N][C][=N][C][Branch1][P][N][C][C][=C][C][Branch1][C][C][=N][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][C][Branch2][Ring1][S][N][C][=C][C][Branch1][O][N][C][=N][C][Branch1][C][C][=C][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][S][=N][Ring2][Ring1][P][C][=Branch1][C][=O][N][Dy][C][=C][Ring2][Ring2][=C] | CC(=O)c1ccc(C[C@H](Nc2nc(NCc3cc(C)nc(Cl)c3)nc(Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)n2)C(=O)N[Dy])cc1 | [
2,
1703,
1487,
436,
1674,
2018,
2136,
1288,
2163,
2451,
1317,
1696,
2632,
2037,
2059,
2459,
1439,
1462,
421,
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@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=N][C][Branch1][S][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=N][Ring1][Branch2][=N][C][Branch2][Ring1][=Branch1][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][S][Ring1][N][=N][Ring2][Ring1][N] | O=C(N[Dy])[C@@H]1Cc2ccccc2CN1c1nc(Nc2ncc(Cl)c(Cl)n2)nc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1 | [
2,
2668,
1311,
424,
435,
440,
1978,
424,
1344,
420,
2439,
1501,
2256,
2554,
1470,
1989,
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][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch2][Ring2][#C][N][C][=N][C][Branch2][Ring1][C][N][C][C][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][O][Ring1][=Branch2][=N][C][Branch1][#C][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][O][=N][Ring2][Ring2][Branch1] | COc1ccc([N+](=O)[O-])c(Nc2nc(NCC3CC(CC(N)=O)CO3)nc(N3CCOC[C@@H]3C(=O)N[Dy])n2)n1 | [
2,
1334,
1605,
1500,
2542,
2410,
2231,
1968,
1294,
440,
1372,
1287,
1356,
1652,
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][Branch1][Ring2][C][N][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][=O][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][=O][=N][Ring2][Ring1][N][=C][Ring2][Ring2][Ring2] | O=C(N[Dy])c1cccc(CNc2nc(Nc3ccc4c(c3)COC4=O)nc(Nc3ccc4c(c3)COC4=O)n2)c1 | [
2,
2668,
1311,
424,
435,
1473,
2395,
2487,
2718,
2449,
2718,
1821,
427,
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][=N][C][Branch2][Branch1][C][N][C][=N][C][Branch1][P][N][C][C][Branch1][C][C][Branch1][C][O][C][C][=C][S][C][=Ring1][Branch1][=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][=C][C][=C][Ring2][Ring2][Ring1][N+1][=Branch1][C][=O][O-1] | Cc1nc(Nc2nc(NCC(C)(O)c3ccsc3)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)ccc1[N+](=O)[O-] | [
2,
1274,
1276,
1481,
1492,
1288,
1284,
1456,
1682,
1361,
1939,
1339,
1315,
2561,
1381,
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][C][O][C][=C][C][Branch2][Branch1][Ring1][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][Branch1][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][N][=C][Ring1][#Branch2][Cl][=N][Ring2][Ring1][=N][=C][C][=C][Ring2][Ring2][Ring2][C][=Branch1][C][=O][N][Dy] | O=C(O)c1cc(Nc2nc(NCc3ccc4scnc4c3)nc(Nc3cc(C(F)(F)F)cnc3Cl)n2)ccc1C(=O)N[Dy] | [
2,
2668,
1511,
1293,
1449,
2048,
1337,
1276,
1762,
1937,
2250,
1670,
437,
1411,
1882,
427,
1290,
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][=C][C][=C][Branch2][Branch1][N][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@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][C][C][=C][Ring2][Ring2][=Branch2][N+1][=Branch1][C][=O][O-1] | COc1ccc(Nc2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)nc(N3CCC[C@H]3C(=O)N[Dy])n2)cc1[N+](=O)[O-] | [
2,
1655,
424,
2187,
1931,
422,
1331,
1623,
1274,
422,
1318,
2146,
1351,
1331,
441,
1463,
1287,
1322,
1319,
2027,
1381,
3
] | [
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][O][C][=Branch1][C][=O][C][=C][C][=N][C][Branch2][Branch1][C][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][Ring1][#Branch2][=N][C][Branch1][P][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][=N][Ring2][Ring1][N][=C][Ring2][Ring2][Ring1] | COC(=O)c1ccnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc(C(C)=O)c3)n2)c1 | [
2,
1621,
1276,
1481,
1359,
1540,
1302,
2232,
1378,
1342,
1846,
1479,
1821,
422,
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][Branch2][Ring2][#C][N][C][=N][C][Branch1][=N][N][C][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][=N][C][Branch2][Ring1][Ring2][N][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=N][N][Ring1][=Branch2][C][C][O][=N][Ring2][Ring1][O][=C][C][=N][Ring2][Ring2][C] | Cc1cc(Nc2nc(NC[C@@H]3CCC(=O)N3)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)ccn1 | [
2,
1349,
1500,
1374,
2763,
1802,
1368,
1385,
1343,
1475,
1356,
1305,
1597,
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][O][C][=C][C][=C][C][Branch2][Branch1][C][C][N][C][=N][C][Branch2][Ring1][C][N][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][NH1][Ring1][#Branch2][=N][C][Branch1][P][N][C][C@@H1][Branch1][C][O][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][O][=C][Ring2][Ring2][Ring1] | C#CCOc1cccc(CNc2nc(Nc3ncc(C(=O)OCC)[nH]3)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)c1 | [
2,
2701,
2113,
1341,
1401,
2545,
1307,
2601,
1378,
1498,
1488,
440,
1372,
1287,
1823,
422,
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][C][Branch2][Branch1][S][C][N][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=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][Ring2][Ring2][C][=C][C][=C][Ring2][Ring2][#Branch2][NH1][Ring2][Ring2][=N] | Cc1cc2cc(CNc3nc(NCCS(=O)(=O)c4ccc(Cl)cc4)nc(Nc4ccc(C(F)(F)F)cc4C(=O)N[Dy])n3)ccc2[nH]1 | [
2,
2270,
1306,
1337,
2084,
1436,
2716,
1512,
1303,
1468,
1346,
1290,
1322,
1286,
2471,
442,
1300,
425,
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][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch2][Branch1][#Branch1][C][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][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][#C][C][Ring2][Ring2][Branch1] | CCS(=O)(=O)N1CC(CNc2nc(NCc3cccc(C(=O)N[Dy])c3)nc(Nc3ccc(N4CCOCC4)cc3)n2)C1 | [
2,
1274,
2055,
2414,
1849,
1546,
1671,
3023,
2020,
2082,
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][O][C][=N][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][Ring1][=N][=O][=N][C][Branch1][#C][N][C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Ring1][Branch2][=N][Ring2][Ring1][P] | COc1nc(Br)ccc1Nc1nc(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nc(N2CC(C(=O)N[Dy])C2)n1 | [
2,
2311,
2284,
2482,
2820,
1968,
1368,
1329,
1439,
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][Branch1][C][C][=N][C][Branch2][Branch1][=Branch2][N][C][=N][C][Branch2][Ring1][O][N][C][=N][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][#Branch2][=C][S][Ring1][#C][=N][C][Branch1][S][N][C][=N][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=N][Ring2][Ring1][P][=N][Ring2][Ring2][=Branch2] | Cc1cc(C)nc(Nc2nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)nc(Nc3nccc4cccnc34)n2)n1 | [
2,
1349,
1288,
1276,
1510,
1927,
1366,
1286,
1593,
1560,
422,
438,
1386,
1725,
1926,
1308,
1439,
2011,
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][=N][C][C@@H1][Branch2][Ring2][=N][N][C][=N][C][Branch1][=N][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][F][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=O][=N][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][Dy] | O=C(C[C@@H](Nc1nc(NCCc2ccncc2F)nc(Nc2ccc3c(c2)CCC3=O)n1)c1ccc(Br)cc1)N[Dy] | [
2,
2668,
2571,
440,
1542,
1610,
1558,
432,
1371,
1664,
2244,
1356,
1286,
1323,
1325,
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][=Branch1][C][=O][C][N][=C][Branch2][Ring2][#C][N][C][=N][C][Branch1][O][N][C][C][C][C][C][O][C][Ring1][Branch1][=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][O][S][C][=Ring2][Ring1][P][Br] | COC(=O)c1nc(Nc2nc(NCCC3CCOC3)nc(N3[C@H](C(=O)N[Dy])C[C@@H]4CCCC[C@@H]43)n2)sc1Br | [
2,
2035,
1315,
1500,
2437,
1999,
1353,
1634,
1368,
440,
1399,
440,
1308,
1724,
1356,
1337,
450,
2057,
443,
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][Branch2][=Branch1][Branch1][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][N][C][=N][C][Branch1][S][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][NH1][Ring1][Branch1][=N][C][Branch2][Ring1][=N][N][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring2][Ring1][C][=C][Ring2][Ring2][S] | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCCNC(=O)c3ccn[nH]3)nc(NCc3ccc(N4CCOCC4)cc3C(F)(F)F)n2)cc1 | [
2,
2314,
1284,
1407,
2305,
1871,
1699,
1367,
1623,
1291,
1279,
1661,
1490,
1327,
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][Branch2][Branch1][Branch2][C][N][C][=N][C][Branch1][S][N][C][C][Branch1][=Branch1][S][Branch1][C][C][=O][C][C][C][Ring1][#Branch1][=N][C][Branch2][Ring1][=Branch2][N][C@@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=N][Ring2][Ring1][#C][S][N][=Ring2][Ring2][=Branch1] | COc1cc(CNc2nc(NCC3(S(C)=O)CCC3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)sn1 | [
2,
2361,
2375,
1608,
1390,
1761,
2292,
1484,
1518,
1407,
2270,
1420,
1389,
1394,
433,
2296,
426,
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][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][C][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][Branch2][Ring1][=Branch1][N][C][C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][O][C][C][Ring1][O][=N][Ring2][Ring1][=C] | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCC(=O)N2CCN(C)CC2)nc(NCC2(CS(C)(=O)=O)CCOCC2)n1 | [
2,
1630,
1415,
2323,
1353,
1285,
1722,
1444,
1785,
1419,
1379,
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][=Branch1][C][=O][C][=C][C][Branch2][Branch1][Ring1][N][C][=N][C][Branch1][=C][N][C][C][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][=N][C][Branch2][Ring1][#Branch1][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=N][=C][C][=C][Ring2][Ring2][Ring2][C] | COC(=O)c1cc(Nc2nc(NCCN3CC[C@@H](O)C3)nc(Nc3c(C(=O)O)cccc3C(=O)N[Dy])n2)ccc1C | [
2,
1621,
1449,
1562,
2967,
1972,
1497,
1278,
1495,
1343,
1339,
425,
1882,
427,
420,
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][Branch2][Ring1][#Branch1][C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F][N][C][=N][C][Branch2][Ring1][#Branch1][N][C][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][N][=N][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][Ring2][Ring1][=N] | O=C(N[Dy])[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCC2CCN(c3ccc(Br)cc3)C2)nc(Nc2ccc(F)cc2F)n1 | [
2,
2668,
1311,
424,
435,
441,
1283,
431,
1319,
1301,
2343,
1301,
2969,
432,
2406,
2929,
2518,
432,
1411,
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][C][C][Branch2][Branch1][Branch2][C][N][C][=N][C][Branch1][=N][N][C][=C][N][=C][Branch1][C][Cl][C][=N][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][#C][=N][Ring2][Ring2][Branch2] | Cc1ccc(C)c(CNc2nc(Nc3cnc(Cl)cn3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)n1 | [
2,
1357,
1332,
2375,
1374,
2805,
2155,
1634,
1407,
1357,
1448,
1568,
1394,
1865,
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][O][C][C][C][N][C][=N][C][Branch1][=C][N][C][=C][Branch1][C][O][N][=C][N][=C][Ring1][#Branch1][O][=N][C][Branch2][Ring1][=C][N][C@@H1][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#C] | COCOCCCNc1nc(Nc2c(O)ncnc2O)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1 | [
2,
1330,
1925,
1358,
1318,
1511,
1315,
2475,
1606,
1518,
1283,
422,
1349,
2739,
1339,
438,
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][=Branch1][C][=O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][N][=C][Ring1][Branch2][N][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][S] | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(Nc2ccc3[nH]c(=O)[nH]c3c2)nc(Nc2cc3ccccc3cc2C(=O)N[Dy])n1 | [
2,
2035,
1276,
3000,
2474,
2277,
1675,
2012,
1405,
1346,
1339,
433,
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][C][N][Branch2][Ring2][P][C][C][C][N][C][=N][C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][=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][#Branch2][C][C][N][Ring2][Ring2][Ring2] | O=C1CN(CCCNc2nc(Nc3cc(Cl)ccc3F)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CCN1 | [
2,
429,
1305,
424,
1458,
1313,
1358,
1614,
2387,
1371,
1634,
2460,
1302,
2232,
1355,
1274,
424,
1996,
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][O][C][C][N][C][=N][C][Branch1][P][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][O][C][C][Ring1][#Branch1][=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][Ring2][Ring1][#C][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | O=C(CCNc1nc(Nc2nc3c(s2)COCC3)nc(Nc2ccc(C(F)(F)F)cc2C(=O)N[Dy])n1)Nc1ccncc1 | [
2,
2668,
1306,
1307,
1366,
1401,
2345,
1512,
1303,
1468,
1346,
1339,
438,
2560,
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][=C][C][=C][Branch2][Ring2][#C][C][=C][Ring1][=Branch1][C][N][C][=N][C][Branch1][#Branch2][N][C][=C][C][=N][N][Ring1][Branch1][C][=N][C][Branch2][Ring1][C][N][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][C][C][C][Ring1][Branch1][=N][Ring2][Ring1][Branch2][O][C][O][Ring2][Ring1][P] | COc1cc2c(cc1CNc1nc(Nc3ccnn3C)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n1)OCO2 | [
2,
1334,
1500,
1452,
1445,
1317,
1808,
1371,
1667,
1547,
1316,
1403,
1294,
429,
2486,
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 |
Subsets and Splits