Selfies Roberta
Collection
Experimental for training BERT architecture model for drug discovery/
•
9 items
•
Updated
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][=C][N][=C][Branch1][C][O][C][Branch2][Branch1][Ring1][N][C][=N][C][Branch1][N][N][C][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][=N][C][Branch2][Ring1][=Branch2][N][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][Ring2][Ring1][#C][=C][Ring2][Ring2][#Branch1] | Cc1cnc(O)c(Nc2nc(NCc3ccc[nH]c3=O)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)c1 | [
2,
2143,
1488,
1449,
1565,
1367,
2008,
1484,
1634,
1407,
1357,
1863,
2050,
431,
3
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1,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][N][Branch1][C][C][C][Branch2][Ring2][=N][C][N][C][=N][C][Branch1][S][N][C][C][=C][N][=C][N][Ring1][Branch1][C][C][O][C][Ring1][=Branch1][=N][C][Branch1][#C][N][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][O][C][=C][C][=C][O][Ring1][Branch1] | CN(C)C(CNc1nc(NCc2cnc3n2CCOC3)nc(N[C@H]2CCC[C@@H]2C(=O)N[Dy])n1)c1ccco1 | [
2,
1633,
1332,
1304,
1276,
1340,
1615,
1850,
1834,
1383,
1634,
1313,
440,
1463,
1287,
1356,
2357,
3
] | [
0,
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0,
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0,
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0,
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0,
0,
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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,
1
] | 18 |
[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Branch1][C][N][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][O][=N][C][Branch1][#C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][=N][Ring2][Ring1][N][=C][Ring2][Ring2][Ring1] | CS(=O)(=O)Nc1cccc(Nc2nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)nc(Nc3cccnc3[N+](=O)[O-])n2)c1 | [
2,
420,
1391,
1280,
1473,
1481,
2114,
2003,
1302,
1376,
1659,
1414,
1381,
1821,
422,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
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0,
0,
0,
0
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0,
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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,
1,
1
] | 16 |
[C][C@@][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][C][N][Ring1][=Branch2][C][=N][C][Branch1][O][N][C][C][C][=C][S][C][=Ring1][Branch1][Br][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][C][=C][Ring1][O][=N][Ring2][Ring1][#Branch2] | C[C@@]1(C(=O)N[Dy])CCCN1c1nc(NCc2ccsc2Br)nc(Nc2ccc(-c3cnco3)cc2)n1 | [
2,
2096,
1476,
2350,
1682,
443,
1544,
1345,
2756,
1355,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
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0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 11 |
[O][=C][Branch1][Ring1][N][Dy][C][=N][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=N][C][Branch2][Ring1][C][N][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][Branch1][=C][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][=N][Ring2][Ring1][#Branch2] | O=C(N[Dy])c1nc(Cl)ccc1Nc1nc(NCc2nc3c(s2)CCCC3)nc(Nc2ncc(Cl)cc2F)n1 | [
2,
2668,
1311,
424,
435,
420,
1276,
1478,
1325,
2547,
2418,
2060,
2241,
1355,
3
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0,
0,
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] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][C][=C][C][Branch1][Ring1][C][#N][=C][Branch2][Ring2][=C][N][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][C][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][#Branch2][S][Ring2][Ring2][C] | Cc1cc(C#N)c(Nc2nc(NCc3ccc(C)n3C)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)s1 | [
2,
1349,
2367,
1514,
1916,
2507,
1372,
1371,
1667,
2549,
1355,
433,
2445,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
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0,
0,
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0
] | [
1,
0,
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0,
0,
0,
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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][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][Ring1][#Branch2][=N][Ring2][Ring1][#C] | O=C(N[Dy])c1ccc(Cl)cc1Nc1nc(Nc2ccc3c(c2)oc2ccccc23)nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)n1 | [
2,
2668,
1311,
424,
435,
2716,
1624,
3028,
1363,
1614,
2353,
1394,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
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0
] | [
1,
0,
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0,
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0,
0,
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0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 13 |
[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Branch1][N][C][C@H1][Branch2][Ring2][P][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][=N][N][=C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][NH1][Ring1][#Branch2][=N][C][Branch1][S][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=N][Ring2][Ring1][=N][C][=Branch1][C][=O][N][Dy][C][=C][Ring2][Ring2][#Branch2] | CC(=O)c1ccc(C[C@H](Nc2nc(NCc3nnc(C4CCOC4)[nH]3)nc(NCc3ncccc3N(C)C)n2)C(=O)N[Dy])cc1 | [
2,
1703,
2485,
2525,
1359,
1640,
1345,
2564,
2601,
2517,
1405,
1680,
2529,
3
] | [
0,
0,
0,
0,
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1,
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0,
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1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[C][C][C][C][C][N][=C][Branch2][Branch1][Ring1][C][N][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Branch1][C][Cl][=C][Ring1][O][=N][C][Branch1][#C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][#N][=N][Ring2][Ring1][N][S][C][=Ring2][Ring2][Ring1][C][Ring2][Ring2][#Branch1] | CC1CCc2nc(CNc3nc(Nc4ccc(C(=O)N[Dy])c(Cl)c4)nc(Nc4ccc(F)cc4C#N)n3)sc2C1 | [
2,
1547,
1315,
2321,
2114,
1368,
1309,
1376,
2365,
1392,
1480,
1337,
450,
2146,
2111,
3
] | [
0,
0,
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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,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][C][C][Branch1][C][C][C][Branch2][Ring2][P][N][C][=N][C][Branch1][=C][N][C][C][=C][C][=Branch1][C][=O][N][=C][NH1][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][=N][C][=Branch1][C][=O][N][Dy] | CCC(C)C(Nc1nc(NCc2cc(=O)nc[nH]2)nc(NCC(c2cccs2)N2CCOCC2)n1)C(=O)N[Dy] | [
2,
1620,
1458,
1358,
2887,
2358,
1345,
1286,
1530,
1467,
1507,
3
] | [
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,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 |
[C][C@@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][Branch1][=N][N][C][=N][C][Branch2][Ring1][C][N][C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][Ring1][=Branch2][=N][C][Branch2][Ring1][N][N][C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][C][C][Ring1][#C][=N][Ring2][Ring2][C][C][=Branch1][C][=O][N][Dy] | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCC2CCC(C(F)F)CC2)nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)n1)C(=O)N[Dy] | [
2,
2496,
1861,
1878,
2973,
2155,
1711,
433,
1473,
2110,
2338,
1274,
1441,
438,
2004,
3
] | [
0,
0,
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0,
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0,
0,
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0,
0,
0,
0,
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] | [
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1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][N][N][=N][C][Branch2][Branch1][#Branch2][N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][=N][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][=N][Ring2][Ring1][#C][=N][Ring2][Ring2][Branch1] | Cn1nnc(Nc2nc(Nc3cccc(S(C)(=O)=O)c3)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)n1 | [
2,
1633,
424,
1276,
1538,
2536,
1545,
1369,
1408,
1342,
1302,
1369,
1499,
429,
1394,
1652,
3
] | [
0,
0,
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,
0,
1
] | [
1,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[C][O][C][=C][C][=N][C][Branch1][C][Cl][=N][C][Branch2][Branch1][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][S][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=C][=C][Ring2][Ring2][=Branch1][C][=C][Ring2][Ring2][#Branch2][O][C] | COc1cc2nc(Cl)nc(Nc3nc(Nc4nc(-c5ccccc5Cl)cs4)nc(Nc4cnccc4C(=O)N[Dy])n3)c2cc1OC | [
2,
1423,
1603,
1276,
1481,
1354,
2355,
437,
1989,
1386,
1428,
1452,
1287,
1998,
426,
2038,
1294,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
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0
] | [
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0,
0,
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0,
0,
0,
0,
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] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 |
[C][C][=N][N][=C][Branch2][Branch1][Ring2][C][C][C][N][C][=N][C][Branch1][O][N][C][C][S][N][=C][C][=Ring1][Branch1][Br][=N][C][Branch2][Ring1][Branch2][N][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][=N][S][Ring2][Ring2][=Branch1] | Cc1nnc(CCCNc2nc(NCc3sncc3Br)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)s1 | [
2,
1274,
1757,
1459,
1313,
2653,
1438,
1402,
443,
1466,
1634,
1407,
1357,
1323,
1325,
1411,
433,
2074,
3
] | [
0,
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
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] | [
1,
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0,
0,
0,
0,
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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,
1
] | 19 |
[C][O][C][Branch1][Ring1][O][C][C][C][Branch2][Branch1][Branch2][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][=Branch1][N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][N][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=C][C][Ring2][Ring2][=Branch1] | COC1(OC)CC(CNc2nc(Nc3nc(Cl)c4[nH]cnc4n3)nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])n2)C1 | [
2,
1330,
1360,
420,
2375,
1341,
2444,
2104,
2103,
1418,
1309,
2520,
1625,
1339,
1305,
2074,
3
] | [
0,
0,
0,
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0,
0,
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0,
0,
0,
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] | [
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0,
0,
0,
0,
0,
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0,
1
] | [
1,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][P][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][C][=N][Ring1][O][=N][C][Branch1][S][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=N][=C][C][=C][Ring2][Ring2][Ring2][C] | COC(=O)c1cc(Nc2nc(Nc3cc(N4CCCC4)ccn3)nc(Nc3cccnc3C(=O)N[Dy])n2)ccc1C | [
2,
1621,
1458,
2272,
2238,
1305,
2145,
1862,
1321,
1668,
1411,
1882,
427,
420,
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][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][N][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#C] | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(NCc2ccc3c(c2)CC(=O)N3C)nc(Nc2ccc(Cl)nc2C(=O)N[Dy])n1 | [
2,
1349,
1448,
1649,
1346,
1454,
1563,
2110,
1896,
2086,
1544,
1885,
1339,
438,
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][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][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][Branch2][Ring1][Branch2][N][C@@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring2][Ring2][#Branch1] | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | [
2,
1349,
1448,
1649,
1346,
1927,
3017,
1466,
1518,
1407,
1357,
1323,
1325,
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 |
[C][C][=C][C][Branch1][C][C][=C][Branch2][Branch1][Branch2][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][O][Ring1][=Branch2][=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][Ring2][Ring1][=N][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring2][Ring2][=Branch2] | Cc1cc(C)c(Nc2nc(NCc3cc(C(F)(F)F)co3)nc(NCC3CCC(C(=O)N(C)C)O3)n2)c(C(=O)N[Dy])c1 | [
2,
1705,
1496,
1971,
2250,
1809,
1406,
1540,
1722,
2192,
1310,
1344,
2328,
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][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][N][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][C][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] | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(NCC2CCCC2)nc(Nc2c(C(=O)N[Dy])cnn2-c2ccc(F)cc2)n1 | [
2,
1621,
1382,
1956,
1445,
2265,
2155,
1318,
1368,
1385,
1343,
1286,
1515,
1379,
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@H1][Branch2][Ring2][#C][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][C][Branch1][=C][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=N][Ring1][Branch2][=N][Ring2][Ring1][O][C][=Branch1][C][=O][N][Dy] | C#CC[C@H](Nc1nc(NCc2noc3ccc(F)cc23)nc(Nc2cc(OC)ccn2)n1)C(=O)N[Dy] | [
2,
1788,
438,
2161,
2235,
1351,
1552,
1293,
1435,
1504,
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][C][C][C@@H1][Branch2][Branch1][Branch2][C][N][C][=N][C][Branch2][Ring1][Branch1][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][S][N][Ring2][Ring2][#Branch1] | O=C1CC[C@@H](CNc2nc(NCCCNC(=O)c3ccc(F)cc3)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)N1 | [
2,
2668,
1274,
440,
2375,
1416,
1331,
1787,
1515,
1544,
1470,
1339,
433,
424,
2111,
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][Ring1][C][#N][=C][Branch1][C][F][C][=C][Ring1][=Branch2][N][C][=N][C][Branch1][S][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=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][Ring1][=N] | COc1cc(C#N)c(F)cc1Nc1nc(NCC2Cc3ccccc3C2)nc(Nc2ccc(Br)cc2C(=O)N[Dy])n1 | [
2,
1423,
2367,
1301,
1568,
1608,
1978,
1343,
1544,
1323,
1325,
1339,
425,
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][=C][Branch2][Branch1][N][C][N][C][=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][C][Branch2][Ring1][#Branch1][N][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][S][C][=N][Ring2][Ring2][#Branch1] | Cn1cc(CNc2nc(Nc3cc(C(F)(F)F)cnc3Cl)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)cn1 | [
2,
420,
1318,
2485,
2514,
2250,
1670,
437,
1408,
1634,
423,
2029,
1470,
1339,
1337,
1719,
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][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][=C][N][C][C][C][C][Branch1][C][C][O][C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=N][Ring1][#Branch2][=N][Ring2][Ring1][#Branch2] | COc1ncccc1Nc1nc(NCC2CC(C)OC2C)nc(Nc2ccc(C(=O)N[Dy])cn2)n1 | [
2,
1681,
1405,
2078,
2370,
1372,
2391,
1368,
1465,
1355,
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][#Branch1][C][C][C][C][Ring1][Ring1][N][C][=N][C][Branch1][S][N][C][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][=N][C][Branch2][Ring1][Ring1][N][C][C][=C][N][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][=N][Ring2][Ring1][=N] | O=C(N[Dy])[C@H](CC1CC1)Nc1nc(NCCCN2C(=O)CCC2=O)nc(NCc2cn3cc(Cl)ccc3n2)n1 | [
2,
2668,
1311,
424,
435,
441,
1297,
2688,
2301,
2244,
2363,
1318,
2426,
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][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=N][C][Branch1][#Branch1][N][C][C][S][S][C][=N][C][Branch1][P][N][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][C][C][Ring1][=Branch2][=N][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N][=C][C][=N][Ring2][Ring2][Ring2] | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCCSSC)nc(NC4(C(=O)N[Dy])CCCC4)n3)cc2)ccn1 | [
2,
420,
1881,
1481,
1495,
2041,
2130,
2627,
1337,
1689,
1302,
2538,
1784,
1720,
425,
1305,
1536,
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 |
[O][=C][Branch1][Ring1][N][Dy][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][P][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][F][=N][C][Branch2][Ring1][C][N][C][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][Ring2][Ring1][O] | O=C(N[Dy])[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(Nc2ccc(F)c(Cl)c2F)nc(Nc2noc3ccc(F)cc23)n1 | [
2,
2668,
1311,
424,
435,
2168,
427,
1357,
1468,
1346,
1366,
2925,
1371,
1324,
2235,
1356,
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][C][=C][C][=C][Branch2][Branch1][P][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][Ring1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][Ring1][C][=C][C][Ring2][Ring2][#Branch2][=N][Ring2][Ring2][=N] | CCn1cc2cc(Nc3nc(Nc4ccc5c(cnn5C(=O)OC(C)(C)C)c4)nc(Nc4cccc(Cl)c4C(=O)N[Dy])n3)ccc2n1 | [
2,
1274,
1303,
2091,
1298,
438,
1342,
1283,
2013,
1808,
1393,
1291,
433,
2572,
1309,
1430,
2585,
1293,
2471,
1322,
425,
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][Branch1][C][C][C][C][Branch1][C][C][Branch2][Branch1][C][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][S][N][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][NH1][Ring1][Branch2][=N][Ring2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][NH1][Ring1][#Branch1] | CC(C)CC(C)(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(=O)[nH]c(=O)[nH]2)n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | [
2,
1526,
1526,
2113,
1359,
1540,
1302,
2232,
2681,
1494,
1329,
1356,
2706,
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][Branch1][Ring2][C][C][=C][Branch2][Ring2][O][N][C][=N][C][Branch1][S][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][=N][C][Branch1][=C][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=N][Ring1][Branch2][=N][Ring2][Ring1][Branch2][C][=Branch1][C][=O][N][Dy] | C=CCC(CC=C)(Nc1nc(Nc2cc(C)cc(F)c2)nc(Nc2cc(OC)ccn2)n1)C(=O)N[Dy] | [
2,
1602,
1543,
2281,
1695,
1769,
1351,
1552,
1293,
1435,
1596,
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][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][C][Ring1][#Branch1][=N][C][Branch1][P][N][C@@H1][Branch1][#Branch1][C][C][C][N][=N+1][=N-1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=N] | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(Nc2ccc3c(c2)CNCC3)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n1 | [
2,
1357,
2581,
2487,
2959,
1378,
1518,
1297,
1715,
458,
462,
1339,
425,
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][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch2][Branch1][=Branch1][C][N][C][=N][C][Branch1][P][N][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][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][=N][C][Ring2][Ring2][Ring1] | CCS(=O)(=O)N1CC(CNc2nc(NCCC3CC(=O)N(C)C3)nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])n2)C1 | [
2,
1274,
2055,
2260,
2458,
2322,
1418,
1301,
2177,
1455,
1276,
1995,
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][N][Branch2][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=N][C][Branch1][=C][N][C][C][Branch1][C][C][Branch1][C][C][C][C][C][#N][=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][Branch1][C][C][O][Ring2][Ring2][#Branch2] | CC1CN(S(=O)(=O)CCNc2nc(NCC(C)(C)CCC#N)nc(Nc3c(C(=O)O)cccc3C(=O)N[Dy])n2)CC(C)O1 | [
2,
1715,
1789,
2712,
1562,
1320,
1313,
448,
1972,
1497,
1278,
1495,
1343,
1339,
425,
1526,
429,
2471,
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][Br][=C][C][Branch1][C][F][=C][Ring1][Branch2][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][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N][=N][Ring2][Ring1][S] | O=C(N[Dy])c1cc(Br)cc(F)c1Nc1nc(NCCc2c[nH]c3cc(Cl)ccc23)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | [
2,
2668,
1311,
424,
435,
1293,
1323,
1305,
1769,
2374,
2938,
1671,
3004,
1424,
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][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][C][=N][C][Branch1][#C][N][C][=C][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][O][C][=N][C][Branch2][Ring1][#Branch1][N][Branch1][C][C][C@@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=C] | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2cscc2C(=O)OC)nc(N(C)[C@@H](CC2CCCCC2)C(=O)N[Dy])n1 | [
2,
1508,
2081,
1364,
1318,
2158,
1810,
1779,
1379,
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 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][C][=C][Branch2][Ring2][P][N][C][=N][C][Branch2][Ring1][C][N][C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][F][F][C][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][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring2][=Branch1] | O=C(N[Dy])c1ccc(Nc2nc(NCC3CCC(C(F)F)CC3)nc(NCC(O)c3ccc(Cl)s3)n2)c(C(F)(F)F)c1 | [
2,
2668,
1311,
424,
435,
1286,
1458,
1878,
2973,
2185,
1284,
1495,
2340,
1811,
1468,
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][Branch1][C][Cl][C][N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][N][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][C][Branch1][O][N][C][=N][C][=C][N][=C][Ring1][=Branch1][Br][=N][Ring2][Ring1][O] | C=C(Cl)CNc1nc(Nc2cnc(OC)cc2C(=O)N[Dy])nc(Nc2nccnc2Br)n1 | [
2,
1275,
1501,
1354,
1428,
1645,
1290,
1954,
2294,
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][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch2][Ring2][S][N][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][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][Ring2][Ring1][=C][=C][Ring2][Ring2][=Branch2] | O=C(N[Dy])c1ccc(C(F)(F)F)c(Nc2nc(NCc3cc4ccccc4[nH]c3=O)nc(Nc3ccc4ncccc4c3)n2)c1 | [
2,
2668,
1311,
424,
435,
1286,
1468,
420,
1491,
2051,
2829,
1862,
2919,
2499,
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][Branch2][Branch1][=Branch2][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][N][C][=N][C][Branch1][#C][N][C][C][C][C][=C][C][=Branch1][C][=O][NH1][NH1][Ring1][=Branch1][=N][C][Branch2][Ring1][C][N][C][C][Branch1][Ring1][C][O][C][C][C][=C][C][Ring1][Branch2][C][Ring1][Branch1][=N][Ring2][Ring1][O][C][=C][Ring2][Ring2][Branch2] | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCCCc3cc(=O)[nH][nH]3)nc(NCC3(CO)CC4C=CC3C4)n2)cc1 | [
2,
1357,
1510,
2190,
1951,
2862,
1749,
2790,
1356,
2140,
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][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][=N][C][Branch1][=C][N][C][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=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][Ring2][Ring1][=N] | O=C(N[Dy])[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2cncc(F)c2)nc(NCc2cccc(N3CCOCC3)c2)n1 | [
2,
2668,
1311,
424,
435,
440,
423,
433,
1357,
1501,
1771,
1358,
2761,
1406,
1563,
2210,
1411,
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@@H1][Branch2][Branch1][O][N][C][=N][C][Branch1][N][N][C][=N][N][=C][Branch1][C][S][S][Ring1][=Branch1][=N][C][Branch2][Ring1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][=N][Ring2][Ring1][P][C][=Branch1][C][=O][N][Dy] | C=CCC[C@@H](Nc1nc(Nc2nnc(S)s2)nc(Nc2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)n1)C(=O)N[Dy] | [
2,
1595,
1704,
1565,
1758,
2847,
1874,
1303,
1333,
1285,
2368,
425,
1963,
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][C][=N][N][=C][Branch2][Branch1][#Branch1][C@H1][C][C@H1][Branch2][Ring2][=Branch2][C][N][C][=N][C][Branch1][=N][N][C][C][N][C][=C][C][=N][C][Ring1][=Branch1][=O][=N][C][Branch1][=C][N][C][S][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=Branch2][C@H1][Branch1][C][O][C][Ring2][Ring1][P][NH1][Ring2][Ring2][=Branch1] | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(NCCn4cccnc4=O)nc(N4CSC[C@H]4C(=O)N[Dy])n3)[C@H](O)C2)[nH]1 | [
2,
1274,
1332,
1757,
1483,
441,
1767,
434,
420,
1610,
2795,
2502,
1337,
441,
1463,
1287,
1375,
441,
1488,
2486,
442,
2074,
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][S][C][C][=N][N][=C][Branch2][Branch1][=Branch1][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][Branch1][P][N][C@@H1][C][C][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Ring1][=Branch2][=N][Ring2][Ring1][#C][NH1][Ring2][Ring2][=Branch1] | CSCc1nnc(CNc2nc(NC[C@@H]3C[C@H](F)CN3Cc3ccnn3C)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)[nH]1 | [
2,
420,
1666,
1757,
2260,
1454,
1498,
1674,
1451,
1917,
1349,
1808,
1378,
1518,
1274,
2076,
1343,
1394,
442,
2074,
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][=N][C][Branch1][C][C][=N][C][Branch2][Ring2][P][N][C][=N][C][Branch1][=C][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][=N][C][Branch2][Ring1][Branch1][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=N][=N][Ring2][Ring2][Branch1] | COc1nc(C)nc(Nc2nc(Nc3ncc(Cl)cc3F)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)n1 | [
2,
2311,
1288,
1276,
1458,
1358,
1401,
2241,
1406,
1453,
1307,
2112,
1287,
1411,
1652,
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][N][Ring1][Branch1][C][=N][C][Branch1][#Branch2][N][C][C][=N][C][=C][S][Ring1][Branch1][=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][Ring2][Ring1][N] | O=C(N[Dy])[C@@H]1CCCN1c1nc(NCc2nccs2)nc(NCC2CC(=O)N(Cc3ccccc3)C2)n1 | [
2,
2668,
1311,
424,
435,
440,
1715,
1463,
1636,
1612,
1530,
1466,
2751,
1480,
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][C][Branch2][Ring2][N][N][C][=N][C][Branch1][#C][N][C][C][N][C][C][S][=Branch1][C][=O][C][C][Ring1][#Branch1][=N][C][Branch1][S][N][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][Ring2][Ring1][O][=C][Ring2][Ring2][C][C][=Branch1][C][=O][N][Dy] | COc1cccc(Nc2nc(NCCN3CCS(=O)CC3)nc(Nc3ccc4nccnc4c3)n2)c1C(=O)N[Dy] | [
2,
1474,
1549,
1489,
1285,
1391,
1520,
1862,
2261,
2509,
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][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][Branch2][Branch1][Branch1][N][C][=N][C][Branch1][#C][N][C][C][C][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][=N][C][Branch2][Ring1][Branch2][N][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][=N][Ring2][Ring1][#C][=C][Ring2][Ring2][#Branch1] | COC(=O)c1cc(O)cc(Nc2nc(NCCCc3nnc(C)s3)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)c1 | [
2,
1621,
2590,
1493,
1951,
1757,
1895,
1466,
1318,
1302,
1286,
1286,
422,
2037,
2050,
431,
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][#Branch1][Branch1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch2][Branch1][#C][O][C][C][N][C][=N][C][Branch1][#C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][=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][=N][Ring2][Ring2][#C][C][=C][Ring2][Branch1][Branch1] | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(Nc4cccnc4[N+](=O)[O-])nc(N[C@H](Cc4ccc(C(F)(F)F)cc4)C(=O)N[Dy])n3)n2)cc1 | [
2,
1357,
428,
431,
423,
1293,
1468,
1276,
2018,
1307,
2007,
1414,
1381,
2287,
1634,
1283,
427,
1357,
1468,
1346,
1339,
439,
1322,
438,
1275,
427,
423,
423,
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,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 29 |
[C][C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][=N][C][Branch1][S][N][C][=C][N][=C][Branch1][C][C][C][Branch1][C][Br][=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][Ring1][=C] | CCn1nccc1CNc1nc(Nc2cnc(C)c(Br)c2)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | [
2,
1274,
2138,
1669,
1340,
1428,
2428,
1466,
1697,
421,
1357,
1420,
1455,
421,
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][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][N][C][=N][C][Branch2][Ring1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][=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][Ring2][#Branch1] | CC(C)(CCS(C)(=O)=O)CNc1nc(Nc2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | [
2,
1526,
1962,
1444,
420,
2001,
1303,
1333,
1285,
2368,
425,
1363,
1634,
1407,
1357,
1530,
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][N][C][C][N][Branch2][Branch1][N][C][C][=C][C][=C][C][Branch2][Ring2][#C][N][C][=N][C][Branch1][=N][N][C][=C][N][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][=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][O][=C][Ring2][Ring2][C][C][C][Ring2][Ring2][=Branch2] | CN1CCN(Cc2cccc(Nc3nc(Nc4cnc(Br)cn4)nc(N4C5CCCCC5C[C@@H]4C(=O)N[Dy])n3)c2)CC1 | [
2,
420,
2381,
1306,
1563,
1500,
1374,
2997,
1363,
1635,
1372,
440,
1343,
1339,
429,
1328,
1313,
2027,
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][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][N][C][=N][C][Branch1][O][N][C][C][=C][C][=N][C][=N][Ring1][=Branch1][=N][C][Branch1][#C][N][C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Ring1][Branch2][=N][Ring2][Ring1][=Branch1] | COC(=O)c1occc1Nc1nc(NCc2ccncn2)nc(N2CC(C(=O)N[Dy])C2)n1 | [
2,
1365,
1423,
1402,
2480,
1276,
1622,
1968,
1368,
1329,
1784,
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][C][Branch2][Branch1][C][C][C][C][Ring1][=Branch1][C][N][C][=N][C][Branch1][=Branch2][N][C][C][=C][Branch1][C][Cl][Cl][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][C][Br][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][O][=N][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][S] | CN1CC2(CCC1CNc1nc(NCC=C(Cl)Cl)nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)n1)CC2 | [
2,
420,
1285,
2113,
1274,
1372,
2332,
2996,
1937,
1323,
1579,
1403,
1274,
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 |
[O][=C][N][C][Branch2][=Branch1][=Branch2][C][C][=C][C][=C][Branch2][Branch1][N][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][O][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][S][Ring1][=N][=N][Ring2][Ring1][#C][C][=C][Ring2][Ring2][=Branch1][C][O][Ring2][Ring2][N] | O=C1NC(Cc2ccc(Nc3nc(Nc4ccc5[nH]c(=O)[nH]c5c4)nc(Nc4nc(C(F)(F)F)c(C(=O)N[Dy])s4)n3)cc2)CO1 | [
2,
2668,
1279,
1487,
434,
1759,
424,
2474,
2277,
1675,
1656,
1599,
1437,
421,
1302,
433,
1724,
1394,
1327,
1277,
429,
1300,
424,
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][O][C][=C][C][=N][C][Branch2][Branch1][#Branch2][N][C][=N][C][Branch2][Ring1][Branch1][N][C][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][=N][C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][#Branch2][C][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][Ring1][=C][Ring2][Ring2][#Branch2] | CCOc1ccnc(Nc2nc(NCc3cnn(Cc4ccccc4)c3)nc(N3Cc4ccccc4C[C@@H]3CC(=O)N[Dy])n2)c1 | [
2,
1561,
1276,
1538,
1416,
2771,
1353,
1941,
440,
1344,
1335,
1490,
1328,
436,
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][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Branch2][Ring2][S][N][C][=N][C][Branch1][#C][N][C][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][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][Ring2][Ring1][#Branch2][=C][Ring2][Ring2][Branch1] | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3nc(C)ccc3C)nc(NCC34CCC(C)(CO3)C4)n2)c1 | [
2,
1673,
1491,
1489,
1792,
1752,
1361,
2295,
2290,
2407,
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 |
[N][#C][C][=C][C][=C][Branch2][Branch1][Branch2][C][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][Ring1][N][C@@H1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=C][N][=C][Ring2][Ring2][=Branch1] | N#Cc1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc(N[C@@H](Cc3ccco3)C(=O)N[Dy])n2)nc1 | [
2,
424,
438,
1286,
2375,
2402,
1369,
1361,
1518,
1326,
1357,
429,
1463,
1287,
1379,
1611,
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][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][=N][C][Branch1][S][N][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=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][Ring1][P] | COC(=O)c1sccc1Nc1nc(Nc2ccc3ncccc3c2)nc(N[C@@H](Cc2ccc(C(C)=O)cc2)C(=O)N[Dy])n1 | [
2,
2035,
1932,
1402,
2005,
2919,
2369,
439,
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][N][=C][Branch2][Ring2][=C][C][N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][Branch2][=N][C][Branch1][S][N][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][Branch2][C][=N][Ring2][Ring1][S] | COc1cnc(CNc2nc(Nc3ccc(O)c(C)c3)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)cn1 | [
2,
2392,
1304,
1305,
2005,
1488,
1945,
1386,
1667,
1575,
1403,
420,
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 |
[C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][C][=C][Ring1][#Branch2][N][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][F][=C][Ring1][#Branch2][=N][Ring2][Ring1][N] | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(Nc2cccc(OC(F)F)c2)nc(Nc2ccc([N+](=O)[O-])c(F)c2)n1 | [
2,
1818,
2388,
2900,
1671,
2972,
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 |
[O][=C][Branch2][Branch1][=N][C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][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][Branch1][#C][N][C][C][=C][C][=N][C][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][=N][Ring2][Ring1][=N][N][Dy] | O=C(C[C@H]1Cc2ccccc2CN1c1nc(NCCC2OCCc3ccccc32)nc(Nc2ccc3nccn3c2)n1)N[Dy] | [
2,
2668,
2571,
441,
1978,
424,
1344,
420,
1371,
1331,
1307,
1377,
1344,
2621,
2317,
2178,
1289,
1385,
435,
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][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Branch1][=Branch1][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][C][C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][O][=N][Ring2][Ring1][#C][C][=C][Ring2][Ring2][=Branch1][O][C] | COC(=O)c1ccc(Nc2nc(NCC3CCOC4(CCOCC4)C3)nc(Nc3ccc(CC(=O)N[Dy])cc3)n2)cc1OC | [
2,
1554,
1516,
2555,
3037,
3035,
1544,
1407,
1398,
1394,
2446,
1294,
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@@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring2][=N][N][C][=N][C][Branch1][P][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][F][=N][C][Branch1][#C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][#N][=N][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][Dy] | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(Nc2ccc(F)c(Cl)c2F)nc(Nc2cccc(F)c2C#N)n1)C(=O)N[Dy] | [
2,
2354,
425,
1366,
2925,
2574,
1392,
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][N][C][=C][Branch2][=Branch1][Ring1][N][C][=N][C][Branch2][Ring1][C][N][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=Branch2][=N][C][Branch2][Ring2][C][N][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][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][Ring1][C][=N][Ring2][Ring2][=Branch2] | Cn1cc(Nc2nc(NCC3(N4CCOCC4)CC3)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)cn1 | [
2,
420,
1318,
2463,
1415,
1623,
1748,
1276,
1304,
420,
1518,
1283,
431,
1319,
1301,
2343,
1301,
2969,
432,
2585,
420,
2011,
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][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][S][N][C][=N][C][Branch1][#C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][#N][=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][N][C][Branch1][C][F][=C][Ring2][Ring2][Ring2] | CC(=O)c1ccc(Nc2nc(Nc3cccc(F)c3C#N)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)c(F)c1 | [
2,
1703,
1491,
1364,
1939,
1392,
2572,
1284,
451,
1430,
1339,
1279,
1301,
1844,
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][=C][N][=C][Ring1][=Branch1][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][Ring1][N][C][C@H1][C][C][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][Ring1][#Branch2][=N][Ring2][Ring1][=C] | Cc1nccnc1Nc1nc(NCC2CCC(C(=O)N(C)C)O2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | [
2,
1274,
1433,
1414,
1416,
1540,
1722,
2192,
1310,
1344,
1361,
2826,
1302,
2232,
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 |
[C][C][=C][C][Branch2][Ring2][S][C][N][C][=N][C][Branch1][P][N][C][C][C][C][O][C][C][Ring1][=Branch1][C][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][N][=C][C][Branch1][C][Cl][=N][Ring2][Ring2][Branch1] | Cc1cc(CNc2nc(NCC3CCOCC34CCCC4)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)cc(Cl)n1 | [
2,
1349,
2405,
1909,
1616,
1399,
1316,
1378,
1518,
1297,
2688,
1339,
1438,
1309,
1652,
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][=Branch1][C][=O][C][O][C][C][N][C][=N][C][Branch2][Ring1][C][N][C][C][C][C][C][Branch1][C][C][Branch1][C][C][N][C][Ring1][#Branch1][=O][=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] | CNC(=O)COCCNc1nc(NCCC2CC(C)(C)NC2=O)nc(Nc2cc(Br)cnc2C(=O)N[Dy])n1 | [
2,
2528,
1307,
1878,
1320,
1279,
1753,
1766,
1469,
1446,
1339,
425,
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][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=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][C][Branch2][Ring1][C][N][C][=N][C][Branch1][C][F][=N][C][N][=C][NH1][C][Ring1][#Branch2][=Ring1][Branch1][=N][Ring2][Ring2][Ring1] | C=C(C)C(=O)NCCNc1nc(Nc2nc(-c3cccc(OCC(=O)N[Dy])c3)cs2)nc(Nc2nc(F)nc3nc[nH]c23)n1 | [
2,
2401,
1464,
2482,
1359,
1473,
1326,
2645,
1295,
1315,
433,
2057,
1829,
1301,
1276,
2108,
1344,
1402,
1490,
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][Branch2][=Branch1][=Branch2][C][C@@H1][Branch2][Branch1][Branch1][N][C][=N][C][Branch1][P][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Branch2][Ring1][=Branch1][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=N][Ring2][Ring1][#C][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(NCCNC(=O)c2cccnc2)nc(NCC2CS(=O)(=O)c3ccccc32)n1)c1cccc([N+](=O)[O-])c1)N[Dy] | [
2,
2668,
1487,
434,
1713,
1493,
2304,
1687,
1353,
1331,
1436,
1377,
1419,
1394,
1473,
1448,
1479,
424,
435,
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][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=N][C][Branch1][=N][N][C][C][C][C][N][C][C][C][C][Ring1][Branch1][=N][C][Branch2][Ring1][=C][N][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][#C][N+1][=Branch1][C][=O][O-1][=N][Ring2][Ring2][Ring1] | O=C(N[Dy])c1ccc([N+](=O)[O-])cc1Nc1nc(NCCCCN2CCCC2)nc(Nc2nc(NCc3ccc(F)cc3)ccc2[N+](=O)[O-])n1 | [
2,
2668,
1311,
424,
435,
1286,
1448,
1568,
2663,
1578,
1606,
1916,
1515,
421,
2291,
1381,
1490,
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][Ring1][O][C][C][Branch2][Branch1][#Branch2][N][C][=N][C][Branch1][S][N][C][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=N][C][Branch2][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][Ring2][=C][Ring2][Ring2][=N] | COc1ccc(OC)c(Nc2nc(NCc3nc(C)ccc3OC)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)c1 | [
2,
1334,
1360,
1538,
1608,
2562,
1294,
2155,
1754,
1278,
2112,
1287,
1536,
1328,
425,
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][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Ring1][S][C][N][=C][Ring1][Branch2][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][Branch2][Ring1][Branch2][N][C@@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][=N][Ring2][Ring2][Ring1] | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCC2(N3CCOCC3)CCOCC2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | [
2,
1994,
1923,
1997,
1623,
1785,
1410,
1466,
1518,
1407,
1357,
1284,
451,
1325,
1490,
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][=C][Branch2][Branch1][#C][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][#Branch1][N][Branch1][C][C][C@@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][Ring1][C][=C][Ring2][Ring2][O][C][#N] | COc1ccc(CNc2nc(NCC3CC(=O)N(Cc4ccccc4)C3)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)cc1C#N | [
2,
1655,
1336,
1502,
2751,
1779,
1490,
1327,
1294,
448,
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][S][C][=C][C][=C][Branch2][Ring2][#C][C][N][C][=N][C][Branch1][=N][N][C][=C][Branch1][Ring1][C][#N][C][C][C][Ring1][#Branch1][=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][#Branch2][C][=C][Ring2][Ring2][C] | CCSc1ccc(CNc2nc(NC3=C(C#N)CCC3)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)cc1 | [
2,
2537,
1286,
2550,
1374,
2788,
1544,
1593,
437,
1355,
1327,
420,
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][=Branch1][C][=O][O][C][=C][C][Branch2][Branch1][=Branch2][N][C][=N][C][Branch2][Ring1][C][N][C][=N][C][Branch1][C][Cl][=C][C][=C][NH1][C][Ring1][Branch1][=N][Ring1][#Branch2][=N][C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][Ring2][Ring1][S][=C][C][=C][Ring2][Ring2][N][Ring2][Ring2][#Branch1] | Cc1cc(=O)oc2cc(Nc3nc(Nc4nc(Cl)c5cc[nH]c5n4)nc(N[C@@H](CC(=O)N[Dy])c4ccc(C#N)cc4)n3)ccc12 | [
2,
1349,
1278,
429,
1293,
1510,
1341,
2444,
2641,
2103,
1466,
1518,
1407,
1286,
1863,
1424,
1882,
424,
2111,
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][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=N][C][Branch2][Ring1][Branch2][N][C][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N][=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][=N][Ring2][Ring2][Ring2] | C=C(C)C(=O)NCCNc1nc(NCc2cnc(N3CCOCC3)c(F)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | [
2,
2401,
1464,
1502,
1615,
2066,
1466,
1634,
1407,
1357,
1470,
1536,
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][N][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][Branch1][=Branch2][N][C][C][=N][NH1][C][=Ring1][Branch1][=N][C][Branch1][P][N][C][C][C][C@@H1][Ring1][Branch1][C][O][C][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][Branch2] | Cc1cnc(Cl)cc1Nc1nc(Nc2cn[nH]c2)nc(N2CCC[C@@H]2COCC(=O)N[Dy])n1 | [
2,
2143,
1470,
1599,
1370,
1373,
1402,
1700,
440,
1463,
2645,
1403,
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][=C][C][=C][Branch1][C][Br][C][Branch2][Branch1][S][N][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][C][Ring1][Branch2][=N][C][Branch2][Ring1][N][N][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][O][C][Ring1][S][=Ring1][N][=N][Ring2][Ring2][Ring1][=C][Ring2][Ring2][O] | O=C(N[Dy])c1ccc(Br)c(Nc2nc(Nc3ccc4c(c3)C(O)CCC4)nc(Nc3cccc4c(=O)cc(-c5nn[nH]n5)oc34)n2)c1 | [
2,
2668,
1311,
424,
435,
1286,
2003,
2150,
1416,
1736,
2823,
2155,
2883,
1490,
2505,
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][Branch1][C][F][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][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][=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][=N] | COc1c(F)ccc(F)c1CNc1nc(Nc2cccc(C(C)=O)c2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1 | [
2,
1644,
1293,
1769,
420,
1366,
1342,
1846,
1479,
1607,
1323,
1376,
432,
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 |
[N][#C][C][=C][C][=C][N][=C][Branch2][Ring2][N][N][C][=N][C][Branch1][N][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][O][=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][#Branch2][S][C][Ring2][Ring1][S][=C][Ring2][Ring2][Ring2] | N#Cc1ccc2nc(Nc3nc(Nc4ncccc4CO)nc(N[C@H](C(=O)N[Dy])c4ccsc4)n3)sc2c1 | [
2,
424,
438,
1286,
1315,
1549,
1565,
1976,
429,
1371,
1667,
2549,
1355,
1337,
1413,
433,
1844,
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][C][C][Branch2][Branch1][N][C][N][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][=C][C][=C][Branch1][=N][C][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][=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][Ring2][C][C][C][Ring2][Ring2][=Branch2][=O] | CN1CC(CNc2nc(NCc3ccc(CN4C(=O)CNC4=O)cc3)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)CC1=O | [
2,
420,
1285,
2485,
2116,
1276,
1576,
1983,
1765,
1544,
1593,
437,
1322,
1313,
2027,
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 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][C][=C][NH1][C][Branch2][Ring2][Branch2][N][C][=N][C][Branch1][=C][N][C][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1][=N][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P] | O=C(N[Dy])c1ccc2[nH]c(Nc3nc(NCc4cncc(F)c4)nc(Nc4ccc(F)nc4)n3)nc2c1 | [
2,
2668,
1311,
424,
435,
1286,
1373,
1677,
1358,
2761,
2303,
2344,
1447,
1276,
1413,
425,
1966,
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 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][C][=C][Branch2][Ring2][=C][N][C][=N][C][Branch2][Ring1][C][N][C][C][N][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][=N][C][Branch1][=C][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][=N][Ring2][Ring1][N][C][=C][Ring2][Ring2][Ring1][F] | O=C(N[Dy])c1ccc(Nc2nc(NCCn3cnc4ccsc4c3=O)nc(Nc3ncc(Cl)cc3F)n2)cc1F | [
2,
2668,
1311,
424,
435,
1286,
1514,
1415,
1324,
1319,
1992,
2258,
2060,
2241,
2589,
1995,
432,
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 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][N][=C][C][Branch2][Ring2][=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][=Branch2][N][C][=N][C][=C][O][Ring1][Branch1][=N][Ring2][Ring1][#Branch1][=N][Ring2][Ring1][=C] | O=C(N[Dy])c1cncc(Nc2nc(NCc3cccc4c3OCO4)nc(Nc3ncco3)n2)n1 | [
2,
2668,
1311,
424,
435,
2023,
1910,
1340,
2902,
1572,
2800,
1447,
1379,
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][C][C][Branch1][C][C][Branch2][Ring2][#Branch2][C][N][C][=N][C][Branch1][=N][N][C][C][N][C][=C][C][=N][C][Ring1][=Branch1][=O][=N][C][Branch1][#C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][NH1][Ring1][#Branch1] | CC(C)CC(C)(CNc1nc(NCCn2cccnc2=O)nc(N2CCCC[C@@H]2C(=O)N[Dy])n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | [
2,
1526,
1526,
1573,
420,
1610,
2795,
1383,
1338,
440,
1372,
1287,
1355,
2706,
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][NH1][N][=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@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][S] | COC(=O)c1c[nH]nc1Nc1nc(NCCN2CCC3(C2)OCCO3)nc(N[C@H](CC(=O)N[Dy])c2ccc(Cl)cc2)n1 | [
2,
2408,
2631,
1706,
1331,
1837,
1316,
2264,
1408,
1634,
1407,
2716,
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 |
[C][C][C][Branch1][Ring1][C][C][Branch2][Branch1][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][=Branch1][N][C][=C][C][Branch1][C][Br][=C][Branch1][C][F][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][N][O][C] | CCC(CC)(CNc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2cc(Br)c(F)cc2C(=O)N[Dy])n1)OC | [
2,
1313,
1929,
2307,
1340,
2293,
1517,
428,
1773,
1469,
1301,
1455,
424,
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][C][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][N][C][=N][C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][=N][C][Branch1][S][N][C][=C][C][Branch1][C][Cl][=N][C][Branch1][C][Cl][=N][Ring1][Branch2][=N][Ring2][Ring1][=Branch1] | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2cccs2)nc(Nc2cc(Cl)nc(Cl)n2)n1 | [
2,
1592,
1445,
1367,
1530,
1386,
2961,
1784,
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][Branch2][Ring2][=Branch2][N][C][=N][C][Branch1][#C][N][C][C][C][C][C][C][C][Ring1][Branch1][Branch1][C][F][F][=N][C][Branch1][=N][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1][=N][Ring2][Ring1][Branch2][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][Branch1] | COc1cc(Nc2nc(NCCC3CCCC3(F)F)nc(Nc3cc(C)ccn3)n2)c(C(=O)N[Dy])c(OC)c1 | [
2,
1423,
1626,
1951,
1985,
1350,
1851,
1695,
1417,
1403,
1756,
423,
3
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0,
0,
0,
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1,
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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][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=N][C][Branch2][Ring1][Ring1][N][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][NH1][Ring1][#Branch2][=N][C][Branch1][=N][N][C][=C][N][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch2] | O=C(N[Dy])[C@@H]1Cc2ccccc2CN1c1nc(NCc2nc(-c3ccco3)n[nH]2)nc(Nc2cnc(Cl)nc2)n1 | [
2,
2668,
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424,
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1978,
424,
1344,
420,
2504,
1833,
2772,
1409,
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1355,
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1,
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1,
1,
1,
1,
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1,
1,
1,
1
] | 17 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Branch1][Ring2][N][C][=N][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][=N][C][Branch1][=C][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][=N][Ring2][Ring1][=C][=C][Ring2][Ring2][=Branch1] | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)nc(Nc3ncc(Cl)cc3F)n2)c1 | [
2,
2668,
1311,
424,
435,
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1502,
2302,
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1765,
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2241,
1998,
426,
3
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 |
[C][C][=C][C][Branch1][C][C][=C][Branch2][Branch1][P][C][N][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N][=N][C][Branch2][Ring1][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][=Branch1][C][=O][NH1][Ring2][Ring2][#C] | Cc1cc(C)c(CNc2nc(NCCc3ccc(N4CCOCC4)c(F)c3)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)c(=O)[nH]1 | [
2,
1705,
2091,
420,
2102,
1286,
2066,
1466,
1634,
423,
421,
1357,
1863,
1290,
1322,
1284,
1494,
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438,
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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
] | 20 |
[C][C][Branch2][=Branch1][Branch1][C][N][C][=N][C][Branch1][N][N][C][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][=N][C][Branch2][Ring2][#Branch2][N][C][=N][C][=N][C][=C][Branch2][Ring1][Ring1][C][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][#Branch2][N][=C][Ring2][Ring1][C][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch1][=N][Ring2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | CC(CNc1nc(NCc2ccc[nH]c2=O)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | [
2,
1274,
1487,
1284,
1565,
1367,
2008,
1276,
1573,
1281,
1433,
1283,
2013,
1303,
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1413,
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1,
1,
1,
1,
1,
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1,
1,
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1,
1
] | 23 |
[C][C][=C][C][Branch1][Ring1][C][#N][=C][Branch2][Branch1][=C][N][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1][=N][C][Branch2][Ring1][#Branch2][N][C][Branch1][S][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][P][S][Ring2][Ring2][=Branch2] | Cc1cc(C#N)c(Nc2nc(Nc3cc(Cl)c(C)cc3[N+](=O)[O-])nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)s1 | [
2,
1349,
2367,
1948,
1416,
1614,
2477,
1744,
1439,
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2027,
3
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0,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 |
[C][C][C][=C][C][=C][C][Branch2][Branch1][Branch1][N][C][=N][C][Branch2][Ring1][Branch2][N][C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][=N][C][Branch1][#C][N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring2][Ring1][#C][=C][Ring2][Ring2][=Branch1][C][=Branch1][C][=O][N][Dy] | CCc1cccc(Nc2nc(NC[C@@H]3CCO[C@@H]3c3nc(C4CC4)no3)nc(Nc3ncnc4[nH]cnc34)n2)c1C(=O)N[Dy] | [
2,
1617,
1493,
1502,
2777,
2503,
2104,
1637,
2050,
1668,
3
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1
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 11 |
[C][C][O][C][=Branch1][C][=O][C][=N][O][N][=C][Ring1][Branch1][N][C][=N][C][Branch1][S][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=N][C][Branch2][Ring1][O][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][S][Ring1][=N][=N][Ring2][Ring1][#C] | CCOC(=O)c1nonc1Nc1nc(NCc2nc3ccccc3o2)nc(Nc2nc(C(F)(F)F)c(C(=O)N[Dy])s2)n1 | [
2,
2205,
1523,
2015,
2524,
1809,
1656,
1599,
1437,
421,
1302,
433,
1724,
1394,
3
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[O][=C][Branch2][=Branch1][Ring2][C][C@@H1][Branch2][Branch1][Ring2][N][C][=N][C][Branch1][S][N][C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][=Branch1][O][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][C][C][C][Ring1][O][=N][Ring2][Ring1][=C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][Dy] | O=C(C[C@@H](Nc1nc(NCc2ccc3[nH]ccc3c2)nc(Nc2c3c(cc4c2CCC4)CCC3)n1)c1ccc(Br)cc1)N[Dy] | [
2,
2668,
2196,
1713,
1459,
2048,
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1773,
2990,
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1323,
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1,
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1
] | 17 |
[C][C][N][C][=C][C][=C][Branch2][Branch1][Branch2][N][C][=N][C][Branch1][#C][N][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][C][Branch2][Ring1][O][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][S][Ring1][=N][=N][Ring2][Ring1][=C][C][=C][C][Ring2][Ring2][Branch1][=N][Ring2][Ring2][Branch2] | CCn1cc2cc(Nc3nc(NCCNC(=O)NC(C)C)nc(Nc4nc(C(F)(F)F)c(C(=O)N[Dy])s4)n3)ccc2n1 | [
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] | 19 |
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Number of rows:
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