SELFIES
stringlengths 149
675
| molecule_smiles
stringlengths 38
142
| input_ids
listlengths 7
48
| token_type_ids
listlengths 7
48
| special_tokens_mask
listlengths 7
48
| attention_mask
listlengths 7
48
| length
int64 7
48
|
|---|---|---|---|---|---|---|
[C][C][C][=N][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][Ring1][=C][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][Branch2][Ring1][Branch1][N][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][Ring2][Ring1][S]
|
CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CCN(c3ccncc3)CC2)n1
|
[
2,
1313,
1385,
423,
1521,
1550,
420,
2045,
1274,
1359,
1540,
1302,
2232,
1406,
2915,
1424,
3
] |
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
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,
1,
1
] | 17 |
[C][C][=N][C][=C][Branch2][Branch1][N][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][=Branch2][N][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][N][F][=N][Ring2][Ring1][#C][C][=C][Ring2][Ring2][=Branch1][Br]
|
Cc1ncc(Nc2nc(NCc3cc(C(F)(F)F)co3)nc(Nc3c(C(=O)N[Dy])cc(Cl)c(Br)c3F)n2)cc1Br
|
[
2,
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1433,
1789,
1971,
2250,
1809,
1484,
1318,
1302,
1275,
1501,
1323,
1472,
432,
1394,
2446,
443,
3
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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,
1,
1,
1,
1,
1
] | 19 |
[C][C][C][Branch1][C][C][C][Branch2][Branch1][Branch1][N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][=N][C][Branch2][Ring1][#Branch1][N][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][NH1][C][=Ring1][=Branch2][C][=Branch1][C][=O][O][C][=N][Ring2][Ring1][=N][C][=Branch1][C][=O][N][Dy]
|
CCC(C)C(Nc1nc(Nc2ccc(F)c(C)c2)nc(Nc2c(C(=O)OC)c[nH]c2C(=O)OC)n1)C(=O)N[Dy]
|
[
2,
1620,
1493,
1340,
1574,
1945,
1408,
1285,
1883,
2641,
2178,
2326,
1507,
3
] |
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
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] |
[
1,
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0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[C][C][C][=C][C][Branch2][Ring2][#C][N][C][=N][C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=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][#Branch2][=N][NH1][Ring2][Ring1][S]
|
CCc1cc(Nc2nc(Nc3ccc4c(c3)OCO4)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)n[nH]1
|
[
2,
1274,
1293,
1500,
1366,
2992,
1378,
1498,
1488,
440,
1372,
1287,
1355,
1618,
1413,
433,
3
] |
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
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[
1,
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0,
0,
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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,
1,
1
] | 17 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][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][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][=N][Ring2][Ring1][N]
|
O=C(N[Dy])c1ccc(I)cc1Nc1nc(NCc2nc3c(F)c(F)ccc3[nH]2)nc(Nc2ccc(F)cc2Cl)n1
|
[
2,
2668,
1311,
424,
435,
1286,
1284,
451,
1325,
1454,
1370,
2346,
1362,
2263,
2518,
437,
1480,
3
] |
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
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,
1,
1,
1,
1
] | 18 |
[C][C][Branch2][Branch1][P][C][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][Branch1][C][C][Branch1][C][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=N][C][Branch2][Ring1][=N][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][P][S][Branch1][C][N][=Branch1][C][=O][=O]
|
CC(CNc1nc(NCC(C)(C)CCS(C)(=O)=O)nc(N2CCN(C(=O)OC(C)(C)C)C2C(=O)N[Dy])n1)S(N)(=O)=O
|
[
2,
1274,
2091,
420,
1631,
1320,
1274,
1444,
1733,
1439,
433,
2689,
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][S][C][Branch2][Branch1][Branch1][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][Branch2][Ring1][Ring1][N][C][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C][Ring1][Ring2][Branch1][C][F][F][=N][Ring2][Ring1][N][=N][Ring2][Ring2][C]
|
O=C1CSC(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CC4(C3)CC4(F)F)n2)=N1
|
[
2,
429,
1305,
1337,
1493,
1359,
1540,
1302,
2232,
1361,
2937,
1480,
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][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][Branch2][Ring2][O][N][C][=N][C][Branch1][S][N][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=S][NH1][Ring1][Branch2][=N][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][=N][Ring2][Ring1][Branch2][C][=Branch1][C][=O][N][Dy]
|
CC(C)(C)OC(=O)CC(Nc1nc(Nc2cc(=O)[nH]c(=S)[nH]2)nc(Nc2ccc(F)cc2Cl)n1)C(=O)N[Dy]
|
[
2,
2071,
1543,
2281,
1783,
1277,
454,
2128,
2518,
437,
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][Branch2][Ring2][#Branch1][N][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][Ring1][S][C][O][Ring1][#Branch1][=N][C][Branch1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=N][Ring2][Ring1][Branch2][C][=Branch1][C][=O][N][Dy]
|
C=CCC(Nc1nc(NCc2ccc(SC)o2)nc(Nc2ccccc2C#N)n1)C(=O)N[Dy]
|
[
2,
1396,
1772,
1916,
1311,
433,
2056,
1503,
2910,
1596,
3
] |
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
1,
0,
0,
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0,
0,
0,
0,
0,
0,
1
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 11 |
[C][N][C][=C][N][=C][Ring1][Branch1][C][N][C][Branch2][=Branch1][Ring1][C][C][C][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][C][O][C][=N][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=N][C][Branch2][Ring1][=N][N][C@H1][Branch2][Ring1][C][C][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][Ring2][=N][C][=C][Ring2][Ring2][=N][C][C][C][C][Ring1][=Branch1]
|
Cn1ccnc1Cn1c(CCCNc2nc(NCc3ccc(O)c4ncccc34)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)nc2c1CCCC2
|
[
2,
420,
1318,
1955,
1279,
2463,
1313,
1947,
2954,
1292,
1385,
441,
1283,
1274,
1275,
1431,
1286,
1346,
1372,
1287,
1536,
425,
1327,
2199,
1308,
3
] |
[
0,
0,
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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,
1,
1,
1,
1,
1,
1,
1,
1
] | 26 |
[C][C][O][C][=C][C][Branch2][Branch1][Ring1][N][C][=N][C][Branch2][Ring1][C][N][C][C][S][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][=Ring1][Branch2][Cl][=N][C][Branch2][Ring1][C][N][C][=N][C][Branch1][C][Cl][=C][NH1][C][=N][C][Ring1][Branch1][=N][Ring1][#Branch2][=N][Ring2][Ring1][N][=C][Branch1][C][Cl][C][=C][Ring2][Ring2][Ring2][C][=Branch1][C][=O][N][Dy]
|
CCOc1cc(Nc2nc(NCc3sc(N(C)C)nc3Cl)nc(Nc3nc(Cl)c4[nH]cnc4n3)n2)c(Cl)cc1C(=O)N[Dy]
|
[
2,
1561,
1449,
1415,
1337,
1390,
1680,
1276,
2299,
437,
2682,
2104,
2103,
2101,
1309,
2162,
1290,
3
] |
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
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[
1,
0,
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0,
0,
0,
0,
0,
0,
0,
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][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Branch2][Ring2][P][N][C][=N][C][Branch1][=C][N][C][C@@H1][C][C@@H1][C][=C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][O][=C][Ring1][O][=N][Ring2][Ring1][O][=C][Ring2][Ring2][=Branch1]
|
COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NC[C@@H]3C[C@@H]4C=C[C@H]3C4)nc(Nc3ccc(C(=O)OC)c(O)c3)n2)c1
|
[
2,
1642,
1458,
1358,
2237,
1275,
441,
2255,
2062,
2362,
1511,
1376,
2396,
3
] |
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
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] |
[
1,
0,
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0,
0,
0,
0,
0,
0,
0,
0,
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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@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][=N][C][Branch1][=C][N][C][C][C][=N][C][=C][Branch1][C][Br][S][Ring1][=Branch1][=N][C][Branch1][#C][N][C][C][C][C][C][C][C][Ring1][Branch1][Branch1][C][F][F][=N][Ring2][Ring1][=Branch2]
|
O=C(N[Dy])[C@H]1C[C@H](O)CN1c1nc(NCCc2ncc(Br)s2)nc(NCCC2CCCC2(F)F)n1
|
[
2,
2668,
1311,
424,
435,
2637,
1488,
424,
1372,
1351,
1906,
1323,
1553,
1383,
1338,
1985,
1350,
1375,
3
] |
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
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] |
[
1,
0,
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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
] |
[
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][Branch2][Ring2][=C][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][Branch1][=C][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][Branch2][=N][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][Dy]
|
CCCCC(Nc1nc(Nc2ccc3[nH]c(=O)[nH]c3c2)nc(Nc2cccc(OC)n2)n1)C(=O)N[Dy]
|
[
2,
1547,
1514,
2474,
2277,
1675,
2160,
2493,
1513,
3
] |
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
1,
0,
0,
0,
0,
0,
0,
0,
0,
1
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 |
[C][C][=C][C][=C][Branch2][Branch1][=Branch2][C][N][C][=N][C][Branch2][Ring1][C][N][C][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=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][P][C][Branch1][C][Cl][=N][Ring2][Ring2][#Branch2]
|
Cc1ccc(CNc2nc(NCCCOc3cccc(C)c3C)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)c(Cl)n1
|
[
2,
1357,
2378,
1415,
1474,
1288,
1886,
1408,
1634,
1407,
2716,
1439,
2188,
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 |
[C][C][=C][N][=C][Branch2][Branch1][=Branch1][C][N][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][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=C][S][Ring2][Ring2][Branch1]
|
Cc1cnc(CNc2nc(NCc3nc(-c4ccco4)n[nH]3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)s1
|
[
2,
2143,
2260,
2515,
2772,
2572,
1284,
451,
1430,
1339,
1560,
2082,
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][N][C][C][N][Branch2][Branch1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][=N][C][Branch2][Ring1][Ring1][N][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][C][C][C][Ring1][O][=N][Ring2][Ring1][S][C][C][Ring2][Ring2][=C]
|
CN1CCN(Cc2ccccc2Nc2nc(Nc3ccc(N4CCOCC4=O)cc3)nc(NC3(CC(=O)N[Dy])CCCCC3)n2)CC1
|
[
2,
420,
2381,
2150,
1755,
2114,
2898,
1361,
1974,
1547,
1419,
1424,
1274,
1300,
421,
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][Branch2][Branch1][O][C][N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][C][=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][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C]
|
CCC(CNc1nc(Nc2ccc([N+](=O)[O-])c(C)n2)nc(Nc2nc3cc(C(=O)N[Dy])ccc3[nH]2)n1)Oc1ccccc1C
|
[
2,
1313,
2466,
1770,
1605,
2382,
1408,
1324,
1432,
1346,
442,
1724,
1394,
1495,
1452,
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][Branch2][Branch1][=C][C][C@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][=N][C][Branch1][P][N][C][C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][C][Branch1][=N][N][C][C][N][C][C][C][O][C][C][Ring1][#Branch1][=N][Ring2][Ring1][N][N][Dy]
|
O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCCCOc2cccc(F)c2)nc(NCCN2CCCOCC2)n1)N[Dy]
|
[
2,
2668,
1306,
1305,
441,
423,
433,
1357,
1501,
1771,
1492,
3003,
2141,
2760,
1480,
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][=C][C][=C][Branch2][Branch1][O][C][=C][Ring1][=Branch1][C][N][C][=N][C][Branch1][#C][N][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][=N][=N][Ring2][Ring1][=C][O][C][O][Ring2][Ring2][#Branch1]
|
COc1cc2c(cc1CNc1nc(NCC(=O)Nc3nccs3)nc(Nc3ccc([N+](=O)[O-])c(C(=O)N[Dy])c3)n1)OCO2
|
[
2,
1655,
429,
1452,
1489,
2958,
1484,
2243,
1302,
1641,
1379,
1294,
429,
2111,
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][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][N][C][=N][C][Branch1][#Branch1][N][C][C][C][C][F][=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][Ring2][Ring1][#Branch1]
|
O=C(N[Dy])c1cc(F)cc(Br)c1Nc1nc(NCCCCF)nc(NCc2cc(C(F)(F)F)co2)n1
|
[
2,
2668,
1311,
424,
435,
1293,
1647,
1323,
1389,
2130,
3001,
1363,
1434,
2250,
1809,
1447,
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][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=N][C][Branch2][Ring1][C][N][C][=N][NH1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][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][=C]
|
COc1cc(F)ccc1Nc1nc(Nc2n[nH]c3cc(F)ccc23)nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1
|
[
2,
1423,
2360,
1341,
2422,
1301,
2064,
1802,
1368,
1385,
1343,
1475,
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@@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring2][Branch2][N][C][=N][C][Branch1][=N][N][C][C][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][=N][C][Branch1][=C][N][C][=C][N][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=N][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy]
|
C[C@@H](OCc1ccccc1)[C@H](Nc1nc(Nc2cc[nH]c(=O)c2)nc(Nc2cnc(Cl)cc2Cl)n1)C(=O)N[Dy]
|
[
2,
2354,
428,
2087,
2282,
2105,
2400,
1869,
1710,
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][O][C][=C][C][=C][C][Branch2][Branch1][=Branch2][C][N][C][=N][C][Branch2][Ring1][C][N][C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][S][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][#C][=C][Ring2][Ring2][#Branch1]
|
C#CCOc1cccc(CNc2nc(NCc3cc4c(s3)CCSC4)nc(Nc3c(C(=O)N[Dy])sc4ncccc34)n2)c1
|
[
2,
2701,
2378,
1341,
1367,
1953,
1337,
1312,
1972,
1302,
1337,
1660,
422,
1622,
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][S][=Branch1][C][=O][C][C][C][C][N][C][=N][C][Branch1][P][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][Ring1][=Branch2][=N][C][Branch2][Ring1][C][N][C@H1][C][C][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][Ring1][#Branch2][=N][Ring2][Ring1][O]
|
CS(=O)CCCCNc1nc(Nc2ccc([N+](=O)[O-])cn2)nc(N[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1
|
[
2,
420,
1391,
1399,
1366,
2243,
1918,
1371,
1634,
2460,
1302,
2232,
1356,
3
] |
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[O][=C][Branch1][Ring1][N][Dy][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][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][Branch2][Ring1][Ring1][N][C][C][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2][O][=N][Ring2][Ring1][=C]
|
O=C(N[Dy])c1ncc(Br)cc1Nc1nc(NCc2nc(-c3ccco3)n[nH]2)nc(NCC2CCCC3(CCC3)C2O)n1
|
[
2,
2668,
1311,
424,
435,
420,
1433,
1323,
1325,
2515,
2772,
1361,
2768,
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][O][C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][#C][N][C][C][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][=N][C][Branch1][=Branch2][N][C][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=Branch1]
|
COCCNC(=O)CNc1nc(NCCN2CCCS2(=O)=O)nc(NCC(=O)N[Dy])n1
|
[
2,
1643,
1576,
1489,
1331,
1530,
1421,
1572,
1285,
1287,
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][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=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][C][Branch2][Ring1][C][N][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][C][C][C][Ring1][#Branch2][=N][Ring2][Ring2][Ring1]
|
COc1ncccc1Nc1nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)nc(NC2(C(=O)N[Dy])CCCCC2)n1
|
[
2,
1681,
1405,
2159,
1367,
1623,
1291,
1279,
1661,
1371,
1279,
1302,
1547,
1344,
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 |
[N][#C][C][N][=C][NH1][C][=Ring1][Branch1][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2][O][=N][C][Branch2][Ring1][C][N][C][=C][N][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring1][#Branch2][=N][Ring2][Ring1][=N]
|
N#Cc1nc[nH]c1Nc1nc(NCC2CCCC3(CCC3)C2O)nc(Nc2cncc(C(=O)N[Dy])n2)n1
|
[
2,
424,
1336,
2108,
1402,
1359,
2768,
1371,
1812,
1302,
1465,
1411,
3
] |
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 13 |
[C][C][=N][N][Branch2][Branch1][Branch2][C][C][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][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][O][=N][Ring2][Ring1][#C][C][Branch1][C][C][=C][Ring2][Ring2][Branch2][Cl]
|
Cc1nn(CCNc2nc(NCc3cc4ccccc4[nH]c3=O)nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)n2)c(C)c1Cl
|
[
2,
1274,
1385,
1496,
1274,
2051,
2829,
1406,
1750,
1302,
1376,
2020,
1288,
1877,
437,
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][S][C][C][N][C][=N][C][Branch1][=C][N][C][C][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][N]
|
C=CCSCCNc1nc(NCC2CCNC(=O)C2)nc(Nc2cc(F)cc(F)c2C(=O)N[Dy])n1
|
[
2,
1293,
1666,
2078,
2236,
1773,
1982,
1339,
424,
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][Branch1][C][C][Branch1][C][O][C][C][N][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=N][Ring1][#Branch2][=N][C][Branch2][Ring1][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][S]
|
CCC(C)(O)CCNc1nc(Nc2cccc(C(=O)OC)n2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1
|
[
2,
1313,
1288,
1569,
1341,
1342,
1609,
1294,
1465,
1466,
1634,
1407,
1357,
1515,
1424,
3
] |
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][C][=N][C][Branch2][=Branch1][Ring2][C][N][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][=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][Ring2][Ring2][Ring2][=C][C][=C][Ring2][Ring2][N][C][Branch1][C][C][O]
|
Cc1nc(CNc2nc(NCCS(=O)(=O)N3CC(C)OC(C)C3)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)ccc1C(C)O
|
[
2,
1274,
1276,
2196,
420,
2102,
2055,
1288,
1921,
1329,
1656,
1303,
1593,
2699,
1536,
1882,
1279,
1288,
429,
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][N][=C][Branch2][Branch1][=Branch1][C][N][C][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][=N][C][Branch2][Ring1][#Branch2][N][C@@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=N][O][Ring2][Ring2][Ring2]
|
Cc1cnc(CNc2nc(Nc3ccc(Cl)nc3)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)o1
|
[
2,
2143,
2260,
2316,
1885,
1512,
1697,
433,
1357,
1501,
1771,
1339,
1523,
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][O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring2][P][N][C][=N][C][Branch1][=N][N][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][C][Branch2][Ring1][=Branch1][N][C@@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][=N][=C][Ring2][Ring2][Branch1]
|
COc1ccc(Cl)c(Nc2nc(Nc3cncc(F)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)c1
|
[
2,
1334,
1501,
1458,
1374,
1812,
1712,
1353,
1518,
1407,
1755,
437,
1411,
1897,
3
] |
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][C][Branch1][C][C][C][N][=C][Branch2][Branch1][S][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][O][N][C@@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][Ring2][Ring2][Ring1][S][C][=Ring2][Ring2][=Branch2][Br]
|
CC(C)c1nc(Nc2nc(NCc3ccc4c(c3)CC(=O)N4C)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)sc1Br
|
[
2,
1274,
1332,
1315,
2150,
1454,
1563,
2110,
1896,
2086,
1656,
1518,
1407,
1357,
1501,
1771,
1490,
1337,
1847,
434,
443,
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][N][=C][Branch2][Ring2][O][C][C][N][C][=N][C][Branch1][=Branch2][N][C][C][=Branch1][C][=O][N][Dy][=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][#Branch1][S][Ring2][Ring1][#C]
|
Cc1cnc(CCNc2nc(NCC(=O)N[Dy])nc(Nc3ccc4c(c3)CCC4=O)n2)s1
|
[
2,
2143,
1304,
1307,
2578,
1287,
1371,
1664,
2244,
1447,
433,
1413,
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][Branch2][Ring2][#C][C][N][C][=N][C][Branch1][=N][N][C][C][=C][C][Branch1][C][Br][=N][O][Ring1][=Branch1][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#Branch2][S][Branch1][C][N][=Branch1][C][=O][=O]
|
CC(CNc1nc(NCc2cc(Br)no2)nc(Nc2cc(Cl)ccc2C(=O)N[Dy])n1)S(N)(=O)=O
|
[
2,
1274,
2550,
1374,
1434,
1323,
2457,
2694,
1325,
1339,
436,
433,
2689,
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][N][C][=N][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][O][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]
|
C=CCOCCCNc1nc(Nc2ccc(O)cc2C)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1
|
[
2,
1293,
1925,
1912,
1511,
1752,
1466,
1634,
1407,
1357,
1515,
1379,
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][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][#Branch2][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][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][=N][Ring2][Ring1][N]
|
COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2cc(-c3ccccc3)[nH]n2)nc(NCc2ccc(C)n2C)n1
|
[
2,
1702,
2374,
2252,
1351,
1367,
2507,
1372,
1480,
3
] |
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
1,
0,
0,
0,
0,
0,
0,
0,
0,
1
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 |
[C][C][=C][C][=C][Branch2][=Branch1][Ring2][N][C][=N][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][=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][Ring2][Ring2][C][Branch1][C][Cl][=N][Ring2][Ring2][N]
|
Cc1ccc(Nc2nc(Nc3ccc(F)c(C(F)(F)F)c3)nc(Nc3nc(-c4cccc(OCC(=O)N[Dy])c4)cs3)n2)c(Cl)n1
|
[
2,
1357,
2196,
1624,
2740,
1606,
1359,
1473,
1326,
2645,
1295,
1315,
433,
2057,
1536,
2188,
1322,
424,
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][Branch2][Branch1][=Branch1][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][O][C][C][Ring1][#Branch1][=N][C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][=C][Ring1][O][=N][Ring2][Ring1][#C][C][C][O][C][C][Ring2][Ring2][=Branch1]
|
O=C(N[Dy])C1(Nc2nc(NCCc3nc4c(s3)COCC4)nc(NCc3cccc(-n4ccnn4)c3)n2)CCOCC1
|
[
2,
2668,
1311,
424,
435,
420,
1516,
1359,
2815,
1363,
1563,
1345,
1318,
2245,
1376,
1394,
1785,
2074,
3
] |
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 |
[C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][C][=C][Ring1][#Branch2][N][C][=N][C][Branch1][#Branch2][N][C][C][C][=C][S][C][=Ring1][Branch1][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][=Branch2]
|
Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2ccsc2)nc(Nc2cc(Cl)c([N+](=O)[O-])cc2C)n1
|
[
2,
1818,
2551,
1682,
2662,
1448,
1346,
420,
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 |
[N][#C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=N][C][Branch2][Ring1][C][N][C][=C][N][N][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][=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][S]
|
N#Cc1cc(F)ccc1Nc1nc(Nc2cn3nc(Cl)ccc3n2)nc(N[C@@H](Cc2ccc(F)cc2F)C(=O)N[Dy])n1
|
[
2,
424,
438,
2866,
1341,
1318,
2138,
2426,
1466,
1697,
421,
1357,
1515,
432,
1339,
433,
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][N][=C][Branch1][C][F][C][Branch2][Branch1][#Branch2][C][N][C][=N][C][Branch2][Ring1][C][N][C][C][N][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][C][F][F][=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][S][=C][Ring2][Ring2][=Branch2]
|
Cc1cnc(F)c(CNc2nc(NCc3nnn(C)c3C(F)F)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)c1
|
[
2,
2143,
1451,
2465,
1415,
424,
2351,
1350,
1466,
1697,
421,
1357,
1420,
1455,
433,
2690,
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 |
[N][#C][C][=N][C][=C][Branch2][Branch1][Ring1][N][C][=N][C][Branch1][S][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][#Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#C][C][=C][Ring2][Ring2][=Branch1][C][Branch1][C][F][Branch1][C][F][F]
|
N#Cc1ncc(Nc2nc(Nc3cccc4ncccc34)nc(N3Cc4ccccc4C[C@@H]3C(=O)N[Dy])n2)cc1C(F)(F)F
|
[
2,
424,
1336,
1433,
1449,
1340,
1342,
2848,
1406,
1941,
440,
1344,
1339,
438,
1327,
1277,
1661,
3
] |
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 |
[C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch2][Branch1][C][N][C][=N][C][Branch1][S][N][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][=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][N][C][=C][Ring2][Ring2][Ring1]
|
CC(C)(C#N)c1ccc(Nc2nc(Nc3cc(C4CC4)[nH]n3)nc(N3C4CCCCC4C[C@@H]3C(=O)N[Dy])n2)cc1
|
[
2,
1526,
1420,
1286,
1481,
2708,
2063,
1803,
428,
1363,
1635,
1372,
440,
1343,
1339,
1318,
1995,
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][N][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][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][Ring1][N][C][=C][C][=C][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][O][=N][Ring2][Ring1][P]
|
Cc1cnc(Cl)cc1Nc1nc(NCC2CC(=O)N(Cc3ccccc3)C2)nc(Nc2ccc(CC(=O)N[Dy])cc2)n1
|
[
2,
2143,
1470,
1502,
2751,
1544,
1407,
1398,
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 |
[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][Branch2][Ring1][Ring1][N][C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][O][C][C][Ring1][#Branch1][=N][C][Branch1][P][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][O][C][C][Ring1][#Branch1][=N][Ring2][Ring1][=C]
|
O=C(N[Dy])[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCCc2nc3c(s2)COCC3)nc(NCc2nnc3n2CCOCC3)n1
|
[
2,
2668,
1311,
424,
435,
441,
423,
433,
1357,
1501,
1771,
1359,
2815,
1378,
3006,
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][O][C][Branch1][Ring1][O][C][C][C][Branch2][Branch1][O][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][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][=N][Ring2][Ring1][#C][C][Ring2][Ring2][#Branch1]
|
COC1(OC)CC(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)C1
|
[
2,
1330,
1360,
420,
2466,
1354,
2797,
1408,
1279,
1302,
1274,
1377,
1724,
2020,
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][C][=C][C][Branch2][Ring2][N][C][N][C][=N][C][Branch1][=N][N][C][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][=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][#Branch2][=C][Branch1][C][C][S][Ring2][Ring2][C]
|
Cc1cc(CNc2nc(NCC=Cc3cccnc3)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)c(C)s1
|
[
2,
1349,
1304,
1279,
2087,
1687,
1378,
1518,
1274,
2076,
1343,
1355,
2695,
2445,
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][Ring2][#C][N][C][=N][C][Branch1][N][N][C][C][Branch1][C][C][S][Branch1][C][C][=O][=N][C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring2][=Branch1]
|
Cc1cc(C)c(Nc2nc(NCC(C)S(C)=O)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)c([N+](=O)[O-])c1
|
[
2,
1705,
1500,
1565,
1527,
1761,
1406,
1697,
1307,
1399,
1274,
1372,
1287,
1811,
1448,
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 |
[N][#C][C][=C][C][=C][Branch2][Ring2][N][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C@H1][C][C][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][Ring1][#Branch2][=N][C][Branch1][O][N][C][=N][C][=C][NH1][C][Ring1][=Branch1][=O][=N][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][P]
|
N#Cc1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ncc[nH]c3=O)n2)cc1
|
[
2,
424,
438,
1286,
1549,
1359,
2826,
1302,
2232,
1954,
2008,
1355,
2619,
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 |
[N][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][N][C][=Branch1][C][=O][S][C][=Branch1][=Branch2][=C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][N][=O][=N][C][Branch1][P][N][C@@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][S]
|
N#Cc1cccnc1Nc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(N[C@@H](CC2CC2)C(=O)N[Dy])n1
|
[
2,
424,
438,
1687,
2102,
1387,
1337,
426,
2654,
1286,
433,
1463,
2228,
1378,
1518,
1297,
2688,
1339,
433,
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][Branch2][Branch1][P][C][=C][S][C][Branch2][Branch1][=Branch1][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][S][N][C][=C][C][=C][C][=N][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][Ring2][Ring1][S][=N][Ring2][Ring2][=Branch1][C][=C][Ring2][Ring2][N]
|
O=C(N[Dy])c1ccc(-c2csc(Nc3nc(Nc4ccc(C(=O)N5CCOCC5)cc4)nc(Nc4ccc5cnccc5c4)n3)n2)cc1
|
[
2,
2668,
1311,
424,
435,
1286,
2091,
1275,
1337,
1516,
1502,
2302,
1464,
1616,
1765,
2511,
2126,
1675,
1424,
1690,
1327,
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
] |
[
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 23 |
[C][C][N][=C][Branch2][Branch1][N][C][C][N][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][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][P][S][C][=Ring2][Ring2][=Branch2][C]
|
Cc1nc(CCNc2nc(Nc3ccc4c(c3)CCC4=O)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)sc1C
|
[
2,
1274,
1315,
1306,
1285,
1341,
1664,
2244,
1484,
1518,
1407,
1357,
1863,
1439,
1337,
1847,
434,
420,
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][N][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][C][Branch2][Branch1][=Branch1][C][N][C][=N][C][Branch1][#C][N][C][C][N][C][C][S][=Branch1][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][Cl][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][#C][=N][Ring2][Ring2][=Branch2]
|
Cn1cc(C(F)F)c(CNc2nc(NCCN3CCS(=O)CC3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)n1
|
[
2,
420,
1318,
2308,
420,
2260,
1489,
1285,
1391,
1520,
1466,
1634,
1407,
1357,
1470,
1394,
2011,
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][Branch2][Ring2][O][N][C][=N][C][Branch1][#Branch2][N][C][C][=N][C][=C][NH1][Ring1][Branch1][=N][C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][O][=C][C][=N][Ring2][Ring2][C]
|
O=C(N[Dy])c1cc(Nc2nc(NCc3ncc[nH]3)nc(NCc3ccccc3N3CCOCC3)n2)ccn1
|
[
2,
2668,
1311,
424,
435,
1293,
1543,
2516,
2147,
1361,
2156,
1467,
1356,
1305,
1597,
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][O][C][=C][C][=C][C][Branch2][Branch1][Ring1][C][N][C][=N][C][Branch1][=N][N][C][NH1][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][=N][C][Branch2][Ring1][#Branch1][N][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring2][Ring1][N][=C][Ring2][Ring2][Ring2]
|
C#CCOc1cccc(CNc2nc(Nc3[nH]nc(C)c3C)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)c1
|
[
2,
2701,
2321,
1374,
1279,
442,
1315,
2053,
1408,
1634,
1407,
1473,
1309,
1430,
1821,
427,
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][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring2][=N][N][C][=N][C][Branch1][N][N][C][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][O][NH1][N][=Ring2][Ring1][P]
|
CCOC(=O)c1cc(Nc2nc(NCc3ccc[nH]c3=O)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)[nH]n1
|
[
2,
1508,
1319,
1542,
1565,
1367,
2008,
2019,
1356,
442,
424,
450,
2057,
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][O][C][=Branch1][C][=O][C][=C][O][C][Branch2][Branch1][Branch1][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][C][I][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=C][=N][Ring2][Ring2][Ring2]
|
CCOC(=O)c1coc(Nc2nc(NCCC(=O)N3CCN(C)CC3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)n1
|
[
2,
2200,
1294,
1493,
2419,
2323,
1766,
1284,
451,
421,
1325,
1339,
421,
1536,
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][=C][Branch2][Branch1][S][N][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][Ring1][O][C][C][C][O][C][C][Ring1][Branch2][=N][C][Branch2][Ring1][O][N][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring1][O][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][Ring1][C][=C][Ring2][Ring2][#Branch2][O][C]
|
COC(=O)c1ccc(Nc2nc(NCC(F)(F)C3(OC)CCOCC3)nc(Nc3c(OC(F)(F)F)cccc3C(=O)N[Dy])n2)cc1OC
|
[
2,
1554,
2150,
2084,
2000,
1360,
1643,
1329,
1656,
1318,
1388,
2699,
1286,
1419,
2585,
2038,
1294,
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][Branch2][Branch1][O][C][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=N][C][Branch1][S][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][NH1][Ring1][Branch1][=N][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Cl][=N][Ring2][Ring1][#Branch2][N][Dy]
|
O=C(C[C@@H](Cc1ccc(F)cc1)Nc1nc(NCCNC(=O)c2ccn[nH]2)nc(Nc2ccc(O)cc2Cl)n1)N[Dy]
|
[
2,
2668,
2466,
440,
423,
2029,
1515,
2305,
1871,
2600,
1880,
1355,
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][C][=C][Branch2][Ring2][P][N][C][=N][C][Branch1][S][N][C][C][Branch1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring2][#Branch1]
|
Cc1cc(Nc2nc(NCC(C)OC(C)(C)C)nc(Nc3cccc(Br)c3C(=O)N[Dy])n2)n(-c2ccccc2)n1
|
[
2,
1274,
1275,
1458,
2490,
1650,
2572,
1323,
1430,
1339,
429,
424,
1619,
2296,
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 |
[C][C][O][C][Branch2][Branch1][Branch2][C][N][C][=N][C][Branch1][P][N][C][=C][S][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=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][C][N][Branch1][C][C][C]
|
CCOC(CNc1nc(Nc2csc(C(=O)OC)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1)CN(C)C
|
[
2,
1274,
1294,
2375,
1366,
1318,
1337,
1883,
1568,
1466,
1634,
1407,
1357,
1515,
2020,
1680,
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][#C][C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][C][S][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][=N][Ring2][Ring2][Ring2]
|
O=C(N[Dy])[C@H](Cc1csc2ccccc12)Nc1nc(NCC2CSCCN2Cc2ccccc2)nc(Nc2c3ccccc3nc3ccccc23)n1
|
[
2,
2668,
1311,
424,
435,
441,
423,
438,
1319,
433,
1286,
2220,
1354,
2349,
1917,
1755,
2012,
2201,
1660,
1291,
2037,
1536,
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][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][S][N][C][=N][C][Branch1][#C][N][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=N][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][N][=C][Ring2][Ring2][Ring1]
|
CS(=O)(=O)Nc1cccc(Nc2nc(NCc3ccc(C#N)cn3)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)c1
|
[
2,
420,
1391,
1280,
1473,
1491,
2565,
1651,
1435,
1361,
1518,
1326,
1274,
2604,
1287,
1821,
422,
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][C][Branch2][Branch1][C][O][C][C][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][O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][#Branch2][=C][Ring2][Ring2][Branch1][C]
|
Cc1cccc(OCCCNc2nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)nc(Nc3ccncc3Cl)n2)c1C
|
[
2,
2270,
1481,
1925,
2114,
2003,
1302,
1376,
1476,
2889,
1355,
1328,
1284,
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][Branch2][Ring2][S][C][N][C][=N][C][Branch1][#C][N][C][C][C][O][C][C][C][Ring1][Branch1][Branch1][C][C][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][O][S][Branch1][C][N][=Branch1][C][=O][=O]
|
CC(CNc1nc(NCCC2OCCC2(C)C)nc(Nc2ccc(C(=O)N[Dy])cc2)n1)S(N)(=O)=O
|
[
2,
1274,
2405,
1958,
1925,
1316,
1332,
2391,
1593,
1356,
433,
2689,
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][Branch2][Ring2][=Branch2][N][C][=N][C][Branch1][=N][N][C][C][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][=N][C][Branch1][#C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][=N][Ring2][Ring1][Branch2][C][C][C][C][C][C][Ring1][=Branch1]
|
O=C(N[Dy])[C@@H](Nc1nc(Nc2cc[nH]c(=O)c2)nc(Nc2cccnc2[N+](=O)[O-])n1)C1CCCCC1
|
[
2,
2668,
1311,
424,
435,
440,
1626,
2087,
2282,
2105,
1659,
1414,
1381,
1403,
1399,
2058,
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][Branch1][C][=Branch1][C][=O][C][C][N][C][=N][C][Branch1][#Branch2][N][C][C][C][=C][C][C][Ring1][Branch1][=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][O][C][C][Ring2][Ring2][=Branch1]
|
CN1CCN(C(=O)CCNc2nc(NCC3C=CCC3)nc(Nc3nc4cc(C(=O)N[Dy])ccc4[nH]3)n2)CC1
|
[
2,
420,
2381,
2307,
1278,
1274,
1778,
2737,
1408,
1324,
1432,
1346,
442,
1724,
1289,
1307,
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][N][C][=C][Branch2][Branch1][Ring1][N][C][=N][C][Branch1][P][N][C][C][C][C][=C][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][Ring1][Branch2][=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][=N][C][Branch1][C][C][=N][Ring2][Ring2][Ring2]
|
CCn1cc(Nc2nc(NCC34CC=CC(C3)OC4)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)c(C)n1
|
[
2,
1274,
1318,
1449,
1909,
1305,
1837,
1308,
1294,
1329,
1671,
1452,
441,
1343,
1339,
1276,
1288,
1536,
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][=O][C][=C][C][=C][Branch2][Branch1][O][C][C@H1][Branch2][Ring2][S][N][C][=N][C][Branch2][Ring1][C][N][C][C][N][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][C][F][F][=N][C][Branch1][S][N][C][C][=C][N][=C][N][Ring1][Branch1][C][C][O][C][Ring1][=Branch1][=N][Ring2][Ring1][N][C][=Branch1][C][=O][N][Dy][C][=C][Ring2][Ring2][=Branch2]
|
CC(=O)c1ccc(C[C@H](Nc2nc(NCc3nnn(C)c3C(F)F)nc(NCc3cnc4n3CCOC4)n2)C(=O)N[Dy])cc1
|
[
2,
1703,
2466,
2556,
1415,
424,
2351,
1350,
1386,
1615,
1850,
1834,
2430,
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][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][=N][C][Branch2][Ring1][C][N][C][=C][C][Branch1][C][Br][=C][N][C][=C][N][=C][Ring1][#Branch2][Ring1][Branch1][=N][Ring2][Ring1][=C]
|
O=C(N[Dy])[C@@H](CCC1CCCCC1)Nc1nc(NCc2nc3ccccc3c(=O)[nH]2)nc(Nc2cc(Br)cn3ccnc23)n1
|
[
2,
2668,
1311,
424,
435,
440,
1962,
1399,
2058,
2432,
2897,
2678,
2425,
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 |
[N][#C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][=N][C][Branch2][Ring1][C][N][C][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch2][Ring1][Ring1][N][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][C][C][C][Ring1][O][=N][Ring2][Ring1][#C]
|
N#Cc1cnn(-c2ccccc2)c1Nc1nc(NCC(=O)NCCN2CCOCC2)nc(NC2(CC(=O)N[Dy])CCCCC2)n1
|
[
2,
424,
1694,
1385,
1326,
2112,
444,
429,
1415,
2757,
1361,
1974,
1547,
1419,
1394,
3
] |
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][O][C][=C][C][Branch1][C][C][=C][Branch2][Branch1][=Branch1][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][=N][N][=C][C][=Branch1][C][=O][NH1][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#C][C][=N][Ring2][Ring2][#Branch1]
|
COc1cc(C)c(Nc2nc(NCc3nnc4c(=O)[nH]ccn34)nc(Nc3ccc(C#N)cc3C(=O)N[Dy])n2)cn1
|
[
2,
1423,
1425,
1516,
2161,
2846,
1671,
1420,
1455,
1336,
1719,
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][=N][C][=C][Ring1][Branch1][C][Branch2][=Branch1][Branch1][C][N][C][=N][C][Branch1][N][N][C][C][C@@H1][C][O][C][C@H1][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][N][C][C][C][C][Ring1][Branch1]
|
Cn1cncc1C(CNc1nc(NCC[C@@H]2COC[C@H]2O)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1)N1CCCC1
|
[
2,
420,
1324,
1669,
1487,
1284,
2602,
2223,
429,
1276,
1573,
1281,
1433,
1283,
2013,
1303,
1593,
1315,
1413,
2793,
427,
1312,
1719,
1578,
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
] |
[
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 25 |
[O][=C][Branch1][Ring1][N][Dy][C@@H1][C][C][C][N][Ring1][Branch1][C][=N][C][Branch1][N][N][C][C][C@@H1][C][O][C][C@H1][Ring1][Branch1][O][=N][C][Branch2][Ring1][C][N][C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][O][Ring1][#Branch1][=N][Ring2][Ring1][#Branch2]
|
O=C(N[Dy])[C@@H]1CCCN1c1nc(NCC[C@@H]2COC[C@H]2O)nc(NCc2cc3n(n2)CCCO3)n1
|
[
2,
2668,
1311,
424,
435,
440,
1715,
1463,
2684,
2223,
429,
1749,
1679,
1395,
1531,
1288,
2056,
1355,
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][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=N][C][Branch1][P][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][O][Ring1][Branch2][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][N]
|
CCOC(=O)c1cccnc1Nc1nc(NCC2(C3CC3)CCCO2)nc(Nc2cc(Br)ccc2C(=O)N[Dy])n1
|
[
2,
1508,
1687,
1492,
2063,
1845,
1329,
1766,
2284,
1339,
424,
3
] |
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 |
[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][P][N][C][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][O][C][=C][Ring2][Ring2][C][F]
|
CNC(=O)c1ccc(Nc2nc(Nc3ccc(F)cn3)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)cc1F
|
[
2,
420,
1787,
1458,
1374,
1574,
1417,
1773,
1982,
1339,
429,
1327,
420,
432,
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][S][C][Branch2][Branch1][#Branch2][N][C][=N][C][Branch2][Ring1][Branch1][N][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][C][Branch2][Ring1][=Branch1][N][C][=C][Branch1][C][F][C][=C][C][Branch1][C][Br][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#C][=C][Branch1][Ring1][C][#N][C][=Ring2][Ring2][#Branch1][C]
|
Cc1sc(Nc2nc(NCC(C)(C)C(=O)N3CCCC3)nc(Nc3c(F)ccc(Br)c3C(=O)N[Dy])n2)c(C#N)c1C
|
[
2,
1274,
1337,
1538,
1997,
1632,
2014,
1418,
1301,
1293,
1323,
1389,
1339,
438,
421,
1651,
1847,
431,
420,
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][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][N][C][=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][C][Branch2][Ring1][#Branch1][N][C@@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][#C]
|
COC(=O)c1sc(C)cc1Nc1nc(Nc2ccc([N+](=O)[O-])c(F)c2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1
|
[
2,
2412,
1695,
444,
426,
1770,
2972,
1408,
1518,
1407,
1286,
1515,
1394,
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][=N][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][N][C][=N][C][Branch1][S][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=N][C][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][Ring2][Ring1][N]
|
O=C(N[Dy])c1nc(Br)cnc1Nc1nc(Nc2cc(F)cc(F)c2)nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1
|
[
2,
2668,
1311,
424,
435,
420,
1276,
1469,
1446,
2281,
1982,
1353,
1830,
2661,
1568,
442,
1410,
1480,
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 |
[N][#C][C][=C][C][=C][Branch2][Branch1][Branch2][C][C@@H1][Branch2][Ring2][=N][N][C][=N][C][Branch1][S][N][C][C][C][N][C][C][N][C][=Branch1][C][=O][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][N][C][=Branch1][C][=O][N][Dy][C][=C][Ring2][Ring2][=Branch2]
|
N#Cc1ccc(C[C@@H](Nc2nc(NCCCN3CCNC(=O)C3)nc(Nc3ccc4nccnc4c3)n2)C(=O)N[Dy])cc1
|
[
2,
424,
438,
1286,
1496,
1713,
1542,
1685,
2920,
1862,
2261,
2430,
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][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch2][Branch1][=Branch2][N][C][=N][C][Branch2][Ring1][C][N][C][=C][N][N][=C][Branch1][C][Cl][C][=C][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][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][S][=C][Ring2][Ring2][Branch2]
|
COC(=O)c1cc(F)cc(Nc2nc(Nc3cn4nc(Cl)ccc4n3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)c1
|
[
2,
1621,
1647,
1510,
1341,
1318,
2138,
2426,
1466,
1518,
1407,
1357,
1470,
1424,
1877,
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][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][=N][C][Branch2][Ring1][C][N][C][=C][C][Branch1][C][Br][=C][N][C][=C][N][=C][Ring1][#Branch2][Ring1][Branch1][=N][Ring2][Ring1][=C]
|
O=C(N[Dy])C(CCc1ccccc1)Nc1nc(Nc2cccc(N3CCOCC3)c2)nc(Nc2cc(Br)cn3ccnc23)n1
|
[
2,
2668,
1311,
424,
435,
420,
1962,
1377,
2536,
2210,
2678,
2425,
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][=C][C][=C][Branch1][C][O][C][Branch2][Branch1][#Branch2][C][N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][Br][=C][Ring1][#Branch2][=N][C][Branch2][Ring1][=Branch1][N][C][=C][Branch1][C][Br][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=C][=N][Ring2][Ring2][#Branch1]
|
Cc1ccc(O)c(CNc2nc(Nc3ccc([N+](=O)[O-])c(Br)c3)nc(Nc3c(Br)cc(F)cc3C(=O)N[Dy])n2)n1
|
[
2,
1357,
1488,
2465,
1770,
2907,
1418,
1323,
1567,
1455,
421,
1719,
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][=O][C][N][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=N][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][#Branch2][=N][C][Branch1][S][N][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][Ring2][Ring1][N]
|
C=CCNC(=O)CNc1nc(Nc2ccnc(C(=O)N[Dy])c2)nc(Nc2ccc3ncccc3c2)n1
|
[
2,
1293,
1576,
1341,
2216,
1302,
1369,
1862,
2919,
1480,
3
] |
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 11 |
[C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Branch1][#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][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][=C][C][=C][Ring2][Ring2][Branch1][F]
|
CNC(=O)c1ccc(Nc2nc(NCC3CCC(C(=O)N(C)C)O3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)cc1F
|
[
2,
420,
1787,
1483,
1416,
1540,
1722,
2192,
1310,
1344,
2019,
1379,
2665,
432,
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][O][C][Branch2][Branch1][#Branch2][C][C][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch2][Ring1][=Branch1][N][C][=C][Branch1][C][F][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][O][F][=N][Ring2][Ring1][P][=N][C][Ring2][Ring2][=N][=Ring2][Ring2][=Branch2]
|
Cc1cccc2oc(CCNc3nc(NCc4ccccc4N4CCOCC4)nc(Nc4c(F)cc(C(=O)N[Dy])cc4F)n3)nc12
|
[
2,
2270,
1294,
1538,
1274,
1849,
1405,
1467,
1418,
1301,
1275,
1657,
432,
1439,
1276,
1300,
425,
1847,
434,
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][=O][N][C][=C][C][=C][C][Branch2][Ring2][O][N][C][=N][C][Branch1][#C][N][C][C][Branch1][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][=N][C][Branch1][#C][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][Branch2][=N][Ring2][Ring1][#C]
|
CC(=O)Nc1cccc(Nc2nc(NCC(C)S(N)(=O)=O)nc(N3CCOC[C@@H]3C(=O)N[Dy])n2)n1
|
[
2,
1896,
1473,
1543,
1489,
2403,
2689,
1968,
1294,
440,
1372,
1287,
1403,
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][O][C][O][C][C][C][N][C][=N][C][Branch1][#C][N][C][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=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][P]
|
COCOCCCNc1nc(NCc2nc(C)ccc2C)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1
|
[
2,
1330,
1925,
1489,
1792,
1752,
2155,
1518,
1407,
1357,
1448,
1568,
1439,
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][O][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Branch1][Ring1][N][C][=N][C][Branch1][#C][N][C][C][=C][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][Branch1][C][F][=C][Branch1][C][Br][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=N][NH1][Ring2][Ring2][Ring1]
|
CCOC(=O)c1cnc(Nc2nc(Nc3ccc4nsnc4c3)nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])n2)[nH]1
|
[
2,
1994,
1449,
2584,
2747,
1773,
1564,
1323,
1455,
1618,
1995,
3
] |
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 |
[C][O][C][C][C][C][Branch2][Branch1][C][C][C][N][C][=N][C][Branch1][S][N][C][C][Branch1][C][C][Branch1][Ring1][O][C][C][C][C][Ring1][Ring1][=N][C][Branch2][Ring1][C][N][C][=C][C][=N][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][#Branch2][=N][Ring2][Ring1][#Branch2][C][C][Ring2][Ring2][Ring1]
|
COC1CCC(CCNc2nc(NCC(C)(OC)C3CC3)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)CC1
|
[
2,
1643,
1274,
428,
1332,
2490,
2576,
1583,
1371,
2216,
1302,
1369,
1355,
1274,
1995,
3
] |
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][P][N][C][=N][C][Branch2][Ring1][C][N][C][C][C][=C][S][C][=Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][=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][O][=C][Ring2][Ring2][C]
|
CS(=O)(=O)c1cccc(Nc2nc(NCc3ccsc3C(F)(F)F)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)c1
|
[
2,
1920,
1473,
1458,
1415,
2951,
1378,
1634,
1275,
440,
1368,
1343,
1823,
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][O][C][=C][C][Branch1][C][C][=C][Branch2][=Branch1][=Branch2][N][C][=N][C][Branch2][Ring1][P][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][=N][C][Branch2][Ring1][=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][Ring2][#Branch2][C][=N][Ring2][Branch1][C]
|
COc1cc(C)c(Nc2nc(Nc3nc4c(s3)CN(C(=O)OCc3ccccc3)CC4)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)cn1
|
[
2,
1423,
1425,
1487,
434,
2001,
1401,
2067,
1427,
1336,
1278,
1521,
1274,
2057,
1484,
1518,
1407,
1357,
1863,
2193,
420,
1282,
1284,
3
] |
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 |
[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring2][S][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][C][N][C][=C][N][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring1][#Branch2][=N][Ring2][Ring1][N][=C][Ring2][Ring2][Ring2]
|
COC(=O)c1cc(F)cc(Nc2nc(Nc3ccc4ncccc4c3)nc(Nc3cncc(C(=O)N[Dy])n3)n2)c1
|
[
2,
1621,
1647,
1491,
2005,
2919,
1371,
1812,
1302,
1465,
1821,
427,
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][O][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Branch1][Branch1][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][=N][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][N][NH1][Ring2][Ring2][C]
|
CCOC(=O)c1cnc(Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)[nH]1
|
[
2,
1994,
1493,
1359,
1614,
2860,
1361,
1518,
1302,
1399,
2058,
1480,
442,
2445,
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][=C][N][C][=N][C][Branch2][Ring1][C][N][C][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][F][=N][C][Branch2][Ring1][=N][N][C][=C][C][=C][C][Branch1][P][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][#Branch2][=C][Ring1][S][O][=N][Ring2][Ring2][Ring1][C][=C][Ring2][Ring2][#Branch2][C][Branch1][C][F][Branch1][C][F][F]
|
COc1ncc(Nc2nc(NCc3cc(F)c(Cl)cc3F)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)cc1C(F)(F)F
|
[
2,
1330,
1433,
1948,
2431,
2461,
2454,
1699,
2313,
439,
1473,
1302,
1369,
2459,
429,
1490,
2038,
1437,
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][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Branch2][Ring2][Branch2][N][C][=N][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=N][Ring1][#Branch1][=N][C][Branch1][=C][N][C][=C][Branch1][C][O][N][=C][N][=C][Ring1][#Branch1][O][=N][Ring2][Ring1][#Branch1][C][=N][Ring2][Ring2][C]
|
COc1cc(C(=O)N[Dy])c(Nc2nc(Nc3cccc(F)n3)nc(Nc3c(O)ncnc3O)n2)cn1
|
[
2,
1505,
1677,
1374,
1342,
1301,
1417,
2117,
1511,
1315,
2475,
1447,
420,
1597,
3
] |
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
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