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][O][C][O][C][C][C][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][=N][C][Branch2][Ring1][=Branch1][N][C@@H1][Branch1][N][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][P] | COCOCCCNc1nc(NCc2nc3cc(F)ccc3o2)nc(N[C@@H](C/C=C/c2ccccc2)C(=O)N[Dy])n1 | [
2,
1330,
1925,
2161,
2867,
1353,
1697,
2742,
445,
421,
1522,
1287,
1439,
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1,
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1,
1,
1,
1,
1,
1,
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1,
1,
1
] | 14 |
[C][O][C][=Branch1][C][=O][C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=Ring1][N][N][C][=N][C][Branch1][=N][N][C][=N][C][=C][Branch1][C][F][C][=N][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][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][N] | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(Nc2ncc(F)cn2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1 | [
2,
2412,
423,
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1401,
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1417,
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1518,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 |
[C][#C][C][C@H1][Branch2][Branch1][Ring1][N][C][=N][C][Branch2][Ring1][C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][=N][C][Branch2][Ring1][C][N][C][=C][N][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=N][Ring1][#Branch2][=N][Ring2][Ring1][=C][C][=Branch1][C][=O][N][Dy] | C#CC[C@H](Nc1nc(NCC2Cc3ccccc3NC2=O)nc(Nc2cnc(C(=O)OC)cn2)n1)C(=O)N[Dy] | [
2,
1519,
1449,
1415,
2726,
1371,
1428,
2362,
1465,
1600,
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1
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 11 |
[C][C][S][C][C][C][C][Ring1][Ring2][Branch1][C][O][C][N][C][=N][C][Branch2][Ring1][Branch1][N][C][C][=C][C][Branch1][Ring1][O][C][=N][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][#Branch2][Cl][=N][Ring2][Ring1][S] | CCSC1CCC1(O)CNc1nc(NCc2cc(OC)nc3ccccc23)nc(Nc2ccc(C(=O)N[Dy])cc2Cl)n1 | [
2,
2537,
2364,
1488,
1416,
2539,
1660,
2473,
1544,
1593,
437,
1424,
3
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1
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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][Branch2][Ring1][Ring1][N][C][C][N][C][C][C][Branch1][Ring2][C][Ring1][Branch1][O][C][C][O][Ring1][=Branch1][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][P] | Cc1cnc(Cl)cc1Nc1nc(NCCN2CCC3(C2)OCCO3)nc(Nc2cc3ccccc3cc2C(=O)N[Dy])n1 | [
2,
2143,
1470,
1706,
1331,
1837,
1316,
2264,
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1405,
1346,
1339,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[C][=C][C][C@@H1][Branch2][Branch1][Branch1][N][C][=N][C][Branch1][S][N][C][C][=C][C][=C][S][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][=N][Ring2][Ring1][=N][C][=Branch1][C][=O][N][Dy] | C=CC[C@@H](Nc1nc(NCc2ccc3scnc3c2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1)C(=O)N[Dy] | [
2,
1604,
1493,
2048,
1337,
1276,
1762,
1408,
2949,
1507,
3
] | [
0,
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1
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 11 |
[C][N][C][=C][Branch2][Branch1][P][C][C@@H1][Branch2][Branch1][=Branch1][N][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C][=N][C][Branch1][#C][N][C][C][C][=N][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][S][C][=Branch1][C][=O][N][Dy][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][S] | Cn1cc(C[C@@H](Nc2nc(NCc3ccc(NC(=O)c4ccco4)cc3)nc(NCc3cnoc3C3CC3)n2)C(=O)N[Dy])c2ccccc21 | [
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420,
1318,
2091,
1713,
1516,
2116,
425,
1787,
1639,
1765,
1383,
1331,
2409,
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2709,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 |
[O][=C][Branch1][Ring1][N][Dy][C@H1][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=N][C][Branch1][S][N][C][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][=N][C][Branch2][Ring1][Ring1][N][C][C][=N][N][=C][C][=Branch1][C][=O][NH1][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][=N][Ring2][Ring1][=N] | O=C(N[Dy])[C@H](Cc1ccsc1)Nc1nc(NCCc2nccn2C(F)F)nc(NCc2nnc3c(=O)[nH]ccn23)n1 | [
2,
2668,
1311,
424,
435,
441,
1326,
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1682,
1685,
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1350,
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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][Branch1][#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][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][=C][N][=C][Ring2][Ring2][Branch1] | O=C(N[Dy])c1ccc(Nc2nc(NCc3nc(-c4ccco4)n[nH]3)nc(Nc3ccc(O)cc3C(F)(F)F)n2)nc1 | [
2,
2668,
1311,
424,
435,
1286,
1483,
2515,
2772,
2062,
2746,
1379,
1611,
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3
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0,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][C][N][C][=C][Branch2][Branch1][=Branch2][N][C][=N][C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=N][N][=C][Ring1][#Branch1][Cl][=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][Ring1][S][C][Branch1][C][C][=N][Ring2][Ring2][#Branch1] | CCn1cc(Nc2nc(Nc3cc(Cl)nnc3Cl)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)c(C)n1 | [
2,
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441,
1283,
1274,
1275,
1431,
1286,
1346,
1372,
1287,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 |
[C][O][C][=C][N][=C][C][Branch2][Branch1][Ring1][N][C][=N][C][Branch1][O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][F][=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][=N][Ring2][Ring2][Ring2] | COc1cncc(Nc2nc(Nc3ncccc3F)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)n1 | [
2,
2630,
1449,
1429,
1324,
2247,
1512,
1634,
423,
433,
1357,
1501,
1771,
1339,
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1536,
3
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[O][=C][Branch1][Ring1][N][Dy][C@@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][N][Ring1][O][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][=N][C][Branch2][Ring1][Ring2][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N][=N][Ring2][Ring1][S] | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(Nc2ccc(N3CCCC3=O)cc2)nc(Nc2nccc(-c3cccnc3)n2)n1 | [
2,
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1633,
422,
1294,
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3
] | [
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
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1
] | 19 |
[C][O][C][=C][C][=C][Branch2][Branch1][Ring1][N][C][=N][C][Branch1][#Branch2][N][C][C][C][=N][S][C][=Ring1][Branch1][=N][C][Branch2][Ring1][O][N][C@@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=N][C][=N][Ring2][Ring2][Ring2] | COc1ccc(Nc2nc(NCc3cnsc3)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)cn1 | [
2,
1334,
1449,
2389,
425,
1682,
1656,
1697,
2030,
1448,
1568,
1339,
1276,
1536,
3
] | [
0,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C@][Branch1][Ring1][C][O][C][O][C][C@H1][C][C][C][N][Ring1][Branch1][Ring1][O][=N][C][Branch2][Ring1][=Branch2][N][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=N][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][N][Cl][=N][Ring2][Ring1][P] | Cc1ccc(C#N)cc1Nc1nc(NC[C@]2(CO)COC[C@H]3CCCN32)nc(Nc2c(Cl)c(Cl)nc(C(=O)N[Dy])c2Cl)n1 | [
2,
1357,
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1354,
1279,
453,
1311,
2399,
441,
1715,
422,
1382,
1484,
1318,
1501,
1309,
1276,
1302,
1472,
437,
1439,
3
] | [
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0,
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0,
0,
0,
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] | [
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] | [
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1,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 |
[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][#Branch2][N][C][C][N][=C][O][N][=Ring1][Branch1][=N][C][Branch1][N][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring2][Ring1][=Branch1] | O=C(N[Dy])[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2ncon2)nc(NCc2ncccc2F)n1 | [
2,
2668,
1311,
424,
435,
440,
423,
433,
1357,
1501,
1771,
1778,
2830,
1503,
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1784,
3
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0,
0,
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][Branch2][=Branch1][#Branch2][C][C][N][C][=N][C][Branch1][S][N][C][C][N][Branch1][C][C][C][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch2][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][=Branch2][S][Branch1][C][C][=O] | CC(CCNc1nc(NCCN(C)C2CCOCC2)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1)S(C)=O | [
2,
1274,
1487,
436,
1274,
1608,
1431,
1991,
1276,
1573,
1281,
1433,
1283,
2013,
1303,
1593,
1315,
1413,
2793,
427,
1312,
2011,
1761,
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][NH1][NH1][C][=Branch1][C][=O][C][=Ring1][=Branch1][C][C][N][C][=N][C][Branch1][O][N][C][C][Branch1][C][O][C][C][Ring1][Ring2][=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][O] | Cc1[nH][nH]c(=O)c1CCNc1nc(NCC2(O)CC2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | [
2,
1274,
442,
2282,
444,
426,
1274,
1775,
1569,
1557,
1466,
1518,
1407,
1357,
1515,
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][Branch2][Ring2][P][C][N][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][#Branch2][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=N][Ring1][Branch2][=N][Ring2][Ring1][#Branch2][C][C][C][Branch1][=Branch1][C][C][Ring2][Ring2][C][O][C][C][O][Ring1][#Branch1] | CC1(CNc2nc(Nc3cccc(C(=O)N[Dy])c3)nc(Nc3ccc(Br)c(F)n3)n2)CCC2(CC1)OCCO2 | [
2,
1274,
2635,
1341,
1342,
1302,
1369,
1862,
1323,
1384,
1435,
1355,
1313,
1390,
1274,
1300,
1643,
1815,
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][=C][Branch1][C][I][C][=C][Ring1][#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][Branch1][S][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][O][Ring1][#Branch1][=N][Ring2][Ring1][O] | O=C(N[Dy])c1ccc(I)cc1Nc1nc(NCc2nnc3c(=O)[nH]ccn23)nc(NCC2CC3(CC3)CO2)n1 | [
2,
2668,
1311,
424,
435,
1286,
1284,
451,
1325,
2161,
2846,
1386,
1338,
2300,
2056,
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 |
[O][=C][Branch2][Branch1][Branch2][N][C][C][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][O][=N][C][Branch2][Ring1][Ring1][N][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | O=C(NCCNc1nc(Nc2cc(-c3ccccc3)[nH]n2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1)c1ccccc1F | [
2,
2668,
1496,
1285,
1849,
2252,
1361,
1401,
1323,
1325,
1339,
421,
1377,
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 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][Branch2][Branch1][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][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][Ring2][Ring2][C][C][=C][C][=C][Ring2][Ring2][=Branch2][N+1][=Branch1][C][=O][O-1] | O=C(N[Dy])c1c(Nc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(Nc3nc4ccccc4s3)n2)cccc1[N+](=O)[O-] | [
2,
2668,
1311,
424,
435,
1275,
1496,
1927,
3017,
2442,
1751,
1322,
1319,
1959,
1381,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[O][=C][Branch2][=Branch1][=C][C][O][C][=C][C][=C][C][Branch2][Branch1][S][C][=C][S][C][Branch2][Branch1][Branch1][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=N][C][Branch2][Ring1][C][N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][=N][Ring2][Ring1][=C][=N][Ring2][Ring2][Ring2][=C][Ring2][Ring2][#Branch2][N][Dy] | O=C(COc1cccc(-c2csc(Nc3nc(NCc4cc(=O)[nH]c5ccccc45)nc(Nc4nc5ccc(Cl)cc5s4)n3)n2)c1)N[Dy] | [
2,
2668,
1487,
1305,
2921,
2150,
1275,
1337,
1493,
1971,
2724,
2664,
1870,
1379,
1536,
1328,
436,
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 |
[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][Branch2][Ring2][#C][N][C][=N][C][Branch1][#Branch2][N][C][=C][C][=N][N][Ring1][Branch1][C][=N][C][Branch2][Ring1][#Branch1][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][O][=C][Ring2][Ring2][Ring1] | COC(=O)c1cc(O)cc(Nc2nc(Nc3ccnn3C)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)c1 | [
2,
1621,
2590,
1500,
1445,
1317,
1808,
2033,
1515,
1339,
429,
2411,
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][Branch2][Ring2][#C][N][C][=N][C][Branch1][N][N][C][=N][N][=C][Branch1][C][S][S][Ring1][=Branch1][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][N][=C][Ring1][#Branch2][Cl][=N][Ring2][Ring1][=Branch2][C][C][O][C][C][Ring2][Ring1][S] | O=C(N[Dy])C1(Nc2nc(Nc3nnc(S)s3)nc(Nc3cc(C(F)(F)F)cnc3Cl)n2)CCOCC1 | [
2,
2668,
1311,
424,
435,
420,
1500,
1565,
1758,
2847,
1937,
2250,
1670,
437,
1375,
1785,
1413,
433,
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][Ring1][O][C][C][C][Branch2][Branch1][=Branch2][C][N][C][=N][C][Branch1][#C][N][C][C][Branch1][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][Branch2][Ring1][O][N][C@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][S][C][Ring2][Ring2][Branch2] | COC1(OC)CC(CNc2nc(NCC(O)c3ccncc3)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)C1 | [
2,
1330,
1360,
420,
2378,
1489,
1511,
1558,
1656,
1634,
423,
2030,
1448,
1568,
1339,
1337,
2195,
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 |
[N][#C][C][=C][C][=C][Branch2][Branch1][Branch2][N][C][=N][C][Branch1][O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][=N][C][Branch2][Ring1][#C][N][C@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][P][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring2][O] | N#Cc1ccc(Nc2nc(Nc3cccnc3Cl)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)c([N+](=O)[O-])c1 | [
2,
424,
438,
1286,
1496,
1429,
2073,
437,
2287,
1634,
1283,
427,
1357,
1619,
1291,
1397,
1439,
420,
1448,
2505,
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][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][N][C][=N][C][Branch2][Ring1][C][N][C][C@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=N][C][Branch2][Ring1][#Branch1][N][C][=C][C][Branch1][C][N][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][O][O][C][=N][Ring2][Ring1][#C] | COC(=O)c1cscc1Nc1nc(NC[C@H]2CC[C@H](C(N)=O)CC2)nc(Nc2cc(N)c(C(=O)N[Dy])cc2OC)n1 | [
2,
2408,
433,
1291,
423,
1341,
2827,
2348,
1394,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 |
[C][O][C][=C][C][Branch2][Ring2][S][N][C][=N][C][Branch1][O][N][C][C][C][C][C][O][C][Ring1][=Branch1][=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][Ring2][Ring1][N][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][=Branch2] | COc1cc(Nc2nc(NCC3CCCOC3)nc(Nc3ccc4c(c3)oc3ccccc34)n2)c(C(=O)N[Dy])c(OC)c1 | [
2,
1423,
1491,
2437,
1834,
1408,
3028,
2101,
1683,
434,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 11 |
[C][C][=C][C][Branch1][C][Br][=C][Branch2][Ring2][N][N][C][=N][C][Branch1][O][N][C][C][O][C][C][Branch1][C][F][F][=N][C][Branch2][Ring1][Ring1][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=N][Ring2][Ring1][#Branch2][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring2][Ring2][=Branch1] | Cc1cc(Br)c(Nc2nc(NCCOCC(F)F)nc(NCCOc3ccc(F)c(F)c3)n2)c(C(=O)N[Dy])c1 | [
2,
1555,
1549,
2628,
1350,
2504,
2945,
2685,
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 |
[N][#C][C][N][=C][NH1][C][=Ring1][Branch1][N][C][=N][C][Branch1][S][N][C][C][O][C][C][C][C][=C][S][C][=Ring1][Branch1][Ring1][=Branch2][=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][=C] | N#Cc1nc[nH]c1Nc1nc(NCC2OCCc3ccsc32)nc(Nc2c(F)cc(C(=O)N[Dy])cc2F)n1 | [
2,
424,
1336,
2108,
1402,
1340,
2865,
1418,
1301,
1275,
1657,
432,
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][C][=C][Ring1][=Branch1][N][N][=C][Branch1][C][C][C][Branch2][Branch1][=Branch1][C][N][C][=N][C][Branch1][P][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][=N][C][Branch2][Ring1][=Branch1][N][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][C][Branch1][C][Br][=C][Ring1][O][F][=N][Ring2][Ring1][#C][=C][Ring2][Ring2][#Branch1][C] | Cc1ccccc1-n1nc(C)c(CNc2nc(NCc3cccnc3OC(F)F)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)n2)c1C | [
2,
1755,
2138,
1332,
2260,
1366,
2717,
1607,
1323,
1376,
432,
2050,
431,
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][Branch2][Branch1][=Branch2][C][C][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][=C][C][=N][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=C][Ring1][O][=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][S][S][Branch1][C][C][=O] | CC(CCNc1nc(NCc2ccnc(-n3cncn3)c2)nc(Nc2ccc(C#N)cc2C(=O)N[Dy])n1)S(C)=O | [
2,
1274,
1510,
1274,
1971,
2890,
1671,
1420,
1455,
433,
1761,
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][N][C][=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][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][Ring2][C][=C][Ring2][Ring2][O][O][C] | COc1ccc(Nc2nc(NCC(c3cccs3)N3CCOCC3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)cc1OC | [
2,
1655,
438,
1997,
1345,
1286,
1530,
1467,
1656,
1634,
1407,
1357,
1501,
1771,
1536,
1327,
429,
1294,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 |
[O][=C][Branch2][Branch1][=C][C][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][N][C][=N][C][Branch1][=N][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][F][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][C][=N][Ring1][O][=N][Ring2][Ring1][N][N][Dy] | O=C(C[C@H](Cc1ccc(I)cc1)Nc1nc(NCCc2ccncc2F)nc(Nc2cc(N3CCCC3)ccn2)n1)N[Dy] | [
2,
2668,
1306,
1305,
441,
423,
2029,
1284,
451,
1325,
1610,
1558,
432,
1766,
2238,
1305,
2145,
1480,
424,
435,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 |
[C][N][C][=C][C][Branch2][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=N][C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][=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][Ring1][S][=C][Ring2][Ring2][N] | Cn1ccc(S(=O)(=O)NCCNc2nc(NCc3cccs3)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)c1 | [
2,
420,
1317,
1948,
2055,
1445,
1367,
1530,
2155,
1754,
1278,
2112,
1287,
1424,
1328,
424,
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][Ring1][N][C][=N][C][Branch1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#C][C][=C][C][Ring2][Ring2][=Branch1][=N][Ring2][Ring2][=Branch2] | CCn1cc2cc(Nc3nc(Nc4ccccc4-c4nnn[nH]4)nc(Nc4cccc(OC)c4C(=O)N[Dy])n3)ccc2n1 | [
2,
1274,
1303,
1449,
1366,
2786,
2312,
438,
1293,
2074,
2011,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 |
[C][C][N][C][=C][Branch2][Branch1][=Branch1][N][C][=N][C][Branch1][P][N][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][=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][=C][C][Branch1][C][C][=N][Ring2][Ring2][Branch1] | CCn1cc(Nc2nc(Nc3ccc(F)c(C#N)c3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)c(C)n1 | [
2,
1274,
1318,
1516,
1366,
2962,
1408,
1634,
423,
2029,
1470,
1339,
1305,
1288,
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][#C][C][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][N][C][=N][C][Branch1][S][N][C][C][=N][N][=C][N][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][C][Branch1][=C][N][C][=C][N][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][#Branch2] | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2nnc3ncccn23)nc(Nc2cnc(Cl)cc2C)n1 | [
2,
1592,
1340,
1640,
1315,
1679,
2337,
2400,
2450,
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][=C][N][=C][C][Branch2][Branch1][Ring1][N][C][=N][C][Branch2][Ring1][C][N][C][C][Branch1][Ring1][C][O][C][C][C][=C][C][Ring1][Branch2][C][Ring1][Branch1][=N][C][Branch2][Ring1][C][N][C][=C][N][N][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][=N][Ring2][Ring1][N][=N][Ring2][Ring2][Ring1] | O=C(N[Dy])c1cncc(Nc2nc(NCC3(CO)CC4C=CC3C4)nc(Nc3cn4nc(Cl)ccc4n3)n2)n1 | [
2,
2668,
1311,
424,
435,
2023,
1449,
1415,
2790,
1371,
1318,
2138,
2426,
1480,
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][=C][C][C@H1][Branch2][Branch1][Branch2][N][C][=N][C][Branch2][Ring1][C][N][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][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][#C][C][=Branch1][C][=O][N][Dy] | C=CC[C@H](Nc1nc(NCC2(c3ccncc3)CC2)nc(Nc2c(C(=O)OC)c[nH]c2C(=O)OC)n1)C(=O)N[Dy] | [
2,
1964,
1496,
1415,
1990,
1748,
1408,
1285,
1883,
2641,
2178,
2326,
1684,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[O][=C][Branch2][=Branch1][Branch1][C][C@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=C][Ring1][O][=N][C][Branch1][S][N][C][=N][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=N][Ring2][Ring1][=N][N][Dy] | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(Nc2cccc(-n3cncn3)c2)nc(Nc2nccc3cccnc23)n1)N[Dy] | [
2,
2668,
1487,
1284,
441,
423,
2030,
1448,
1568,
2657,
1986,
1376,
1386,
1725,
1926,
1308,
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][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][N][C][=N][C][Branch1][S][N][C][C][=N][N][=C][N][=C][C][=C][N][Ring1][=Branch2][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] | Cc1c(Br)cccc1Nc1nc(NCc2nnc3ncccn23)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n1 | [
2,
1853,
1525,
1340,
1640,
1315,
1679,
2337,
1378,
1518,
1297,
1715,
458,
462,
1339,
425,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[C][#C][C][C@@H1][Branch2][Branch1][N][N][C][=N][C][Branch2][Ring1][P][N][C][C][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C][=N][C][Branch1][=N][N][C][=C][C][Branch1][C][C][=N][C][=N][Ring1][#Branch1][=N][Ring2][Ring2][Ring1][C][=Branch1][C][=O][N][Dy] | C#CC[C@@H](Nc1nc(NCCC2CN(c3ncnc4[nH]ncc34)c3ccccc32)nc(Nc2cc(C)ncn2)n1)C(=O)N[Dy] | [
2,
1457,
1789,
2001,
2844,
1851,
1288,
2371,
2366,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 |
[C][C][Branch1][C][O][Branch2][Branch1][#Branch1][C][N][C][=N][C][Branch1][=N][N][C][C][=C][N][=C][Branch1][C][Cl][S][Ring1][=Branch1][=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][N][C][N][C][C][O][C][C][Ring1][=Branch1] | CC(O)(CNc1nc(NCc2cnc(Cl)s2)nc(Nc2nc(C(F)(F)F)c(C(=O)N[Dy])s2)n1)CN1CCOCC1 | [
2,
1274,
1511,
2414,
2608,
2340,
1656,
1599,
1437,
421,
1302,
433,
1724,
1814,
1467,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][=C][C][C][C][Branch2][Branch1][Branch1][C][N][C][=N][C][Branch2][Ring1][#Branch1][N][C][=C][C][Branch1][C][N][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][O][O][C][=N][C][Branch1][#C][N][C][=C][C][=C][C][O][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring2][Ring1][=C][C][C][Ring2][Ring2][=Branch1] | C=C1CCC(CNc2nc(Nc3cc(N)c(C(=O)N[Dy])cc3OC)nc(Nc3cccc4ocnc34)n2)CC1 | [
2,
1275,
1313,
2307,
1624,
2174,
1659,
2311,
1637,
1379,
1274,
2074,
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][#Branch2][C][=C][C][Branch2][Ring2][=C][C][N][C][=N][C][Branch1][N][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][#N][=N][C][Branch2][Ring1][Ring1][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][O][=C][C][=N][Ring2][Ring2][Ring1][C][C][O][Ring2][Ring2][=Branch2] | CC1CN(c2cc(CNc3nc(Nc4ncncc4C#N)nc(Nc4c(F)cccc4C(=O)N[Dy])n3)ccn2)CCO1 | [
2,
1715,
1538,
1293,
1304,
1305,
2672,
2942,
1361,
1318,
2042,
1339,
429,
1305,
1490,
1475,
2027,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 |
[C][C][N][=C][Branch2][Ring2][P][C][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=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][N][S][C][=Ring2][Ring2][Ring1][C] | Cc1nc(CNc2nc(Nc3ccc(C(=O)N[Dy])cc3F)nc(Nc3cccc(F)c3C#N)n2)sc1C | [
2,
1274,
1315,
2635,
1820,
1593,
432,
2574,
1392,
1480,
1337,
450,
2146,
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][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][Branch1][O][N][C][C][C][C][C][O][C][Ring1][=Branch1][=N][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#Branch2] | CN(C)c1ncccc1CNc1nc(NCC2CCCOC2)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1 | [
2,
1633,
1332,
425,
1522,
2437,
1834,
1361,
1518,
1326,
1319,
1337,
425,
1463,
1287,
1355,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[C][O][C][=C][C][Branch2][Branch1][Ring1][C][N][C][=N][C][Branch1][P][N][C][C][C][C][Branch1][Ring1][O][C][Branch1][Ring1][O][C][C][Ring1][Branch2][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][C][Cl][=N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][N][=C][Branch1][C][Br][C][=N][Ring2][Ring2][Branch1] | COc1cc(CNc2nc(NCC3CC(OC)(OC)C3)nc(Nc3cc(Cl)ncc3C(=O)N[Dy])n2)c(Br)cn1 | [
2,
1423,
2321,
1909,
1698,
1360,
1329,
1361,
1686,
425,
1325,
1339,
1315,
2003,
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][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Branch2][Ring2][=N][N][C][=N][C][Branch1][O][N][C][C][C][C][S][Branch1][C][C][=O][=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][=Branch2][=C][Ring2][Ring2][Ring2][C] | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCCCCS(C)=O)nc(Nc3cc(Cl)c([N+](=O)[O-])cn3)n2)c1C | [
2,
1852,
1542,
1429,
1338,
1761,
1363,
1614,
2353,
2329,
420,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 |
[O][=C][Branch1][Ring1][N][Dy][C@H1][C][C][C@H1][Branch2][Branch1][=Branch2][C][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][#Branch1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][=N][Ring2][Ring1][=N][C][C][Ring2][Ring2][Branch1] | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3CCC(C(F)F)CC3)nc(Nc3ccc(F)c(C(F)(F)F)c3)n2)CC1 | [
2,
2668,
1311,
424,
435,
441,
2460,
2378,
1878,
2973,
1408,
2740,
1411,
1274,
2082,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][C][=C][C][=C][Branch2][Branch1][#Branch2][C][N][C][=N][C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][N][=C][Ring1][#Branch1][Cl][=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][#C][N][=C][Ring2][Ring2][#Branch1][C] | Cc1ccc(CNc2nc(Nc3cc(Cl)cnc3Cl)nc(N3CCN(C(=O)OC(C)(C)C)C3C(=O)N[Dy])n2)nc1C | [
2,
1357,
2465,
1358,
1614,
1658,
1733,
1394,
1611,
431,
420,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 |
[C][C][O][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][S][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][O][Ring1][Branch1][=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][N] | CCON(C)C(=O)CNc1nc(NCCNC(=O)c2ccno2)nc(N[C@H](C(=O)N[Dy])c2ccsc2)n1 | [
2,
1475,
1680,
1691,
2305,
2211,
1371,
1667,
2549,
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][=C][Branch2][Branch1][=Branch2][C][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][O][F][=N][Ring2][Ring1][#C][C][=Branch1][C][=O][NH1][C][Ring2][Ring2][Branch2][=O] | Cn1cc(CNc2nc(NCCOc3ccc(F)c(F)c3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)c(=O)[nH]c1=O | [
2,
420,
1318,
2378,
1706,
2945,
1353,
1574,
1302,
1376,
432,
2020,
1783,
2195,
430,
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][=Branch1][C][O][C][=C][C][=C][C][Branch2][Branch1][Branch2][C][=C][S][C][Branch2][Ring2][=N][N][C][=N][C][Branch1][P][N][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][O][N][=Ring1][Branch2][=N][C][Branch1][#C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][O][=N][Ring2][Ring1][#Branch2][=N][Ring2][Ring1][S][=C][Ring2][Ring2][=Branch1][N][Dy] | O=C(COc1cccc(-c2csc(Nc3nc(NCc4cc(C(F)F)on4)nc(Nc4ccc(F)cc4CO)n3)n2)c1)N[Dy] | [
2,
2668,
1487,
1277,
2921,
1496,
1275,
1337,
1542,
2455,
2308,
429,
1531,
428,
2365,
1310,
1355,
1424,
2655,
424,
435,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
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][Branch2][Branch1][Branch1][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][Ring1][N][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=N][C][=N][C][=C][S][Ring1][Branch1] | CC(CNc1nc(Nc2ccc3c(c2)CCC3=O)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1)c1nccs1 | [
2,
1274,
2307,
1341,
1664,
2244,
1361,
1401,
1323,
1325,
1339,
1276,
1433,
1530,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][N][C][=C][C][Branch2][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][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][Branch1][P][N][C@@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#Branch2][=C][Ring2][Ring2][=Branch1] | Cn1ccc(S(=O)(=O)NCCNc2nc(Nc3ccc([N+](=O)[O-])cn3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)c1 | [
2,
420,
1317,
1510,
2055,
1366,
2243,
1918,
1378,
1518,
1297,
2688,
1339,
436,
2655,
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][O][C][Branch2][Branch1][=Branch1][N][C][=N][C][Branch1][P][N][C][C][C][C][C][C][Branch1][Branch1][C][O][Ring1][#Branch1][C][Ring1][Branch2][=N][C][Branch2][Ring1][#Branch1][N][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][=C][=N][Ring2][Ring2][Ring2] | CCOC(=O)c1coc(Nc2nc(NCC34CCCC(CO3)C4)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)n1 | [
2,
2200,
1294,
1516,
2575,
2290,
1408,
1634,
1407,
2716,
1379,
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 |
[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][Ring2][N][C][C][C][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][=N][Ring2][Ring1][N][=C][Ring2][Ring2][#Branch1] | O=C(N[Dy])c1ccc(C(F)(F)F)c(Nc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(Nc3cc(Cl)ccc3F)n2)c1 | [
2,
2668,
1311,
424,
435,
1286,
1468,
420,
1491,
2374,
2938,
2491,
2387,
2268,
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][Branch1][=N][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][#C][N][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][P][C][=C][Ring2][Ring2][Branch2] | COCc1ccc(Nc2nc(Nc3ccc(F)c(C)c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)cc1 | [
2,
2361,
1275,
1861,
1340,
1574,
1945,
2287,
1634,
1407,
1357,
1468,
1346,
1439,
2140,
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][S][C][Branch2][Branch1][N][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][#Branch1][N][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][Ring2][Ring1][P][=N][C][=Ring2][Ring2][#Branch1][C] | CCOC(=O)c1sc(Nc2nc(NCc3ccc4c(c3)CC(=O)N4C)nc(N[C@H](C(=O)N[Dy])c3ccc(OC)cc3)n2)nc1C | [
2,
1508,
1559,
1789,
1454,
1563,
2110,
1896,
2086,
2438,
1439,
1276,
1847,
431,
420,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][C][C][=C][C][=C][C][Branch2][Branch1][C][N][C][=N][C][Branch1][S][N][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][Ring1][#Branch2][=N][Ring2][Ring1][N][=C][Ring2][Ring2][Ring1][C][=Branch1][C][=O][N][Dy] | CCc1cccc(Nc2nc(NCCCNC(=O)C3CCC3)nc(Nc3cc(Cl)c([N+](=O)[O-])cn3)n2)c1C(=O)N[Dy] | [
2,
1617,
1481,
2301,
2364,
1363,
1614,
2353,
2541,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 |
[C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Branch1][Ring2][N][C][=N][C][Branch1][P][N][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][C][S][C][Ring1][Branch2][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Branch1][C][F][=C][Ring1][O][=N][Ring2][Ring1][N][=C][C][=C][Ring2][Ring2][Ring1][Cl] | COC(=O)c1cc(Nc2nc(NCC3(N(C)C)CCSC3)nc(Nc3ccc(C(=O)N[Dy])c(F)c3)n2)ccc1Cl | [
2,
1621,
1459,
1492,
1390,
1431,
1313,
1337,
1329,
2062,
1368,
2034,
2101,
2561,
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][Branch2][Branch1][=Branch2][C][C][C][C][N][C][=N][C][Branch1][#C][N][C][C][C][C][C][C][C][Ring1][Branch1][Branch1][C][F][F][=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][O][C][C][O][Ring2][Ring2][=Branch2] | CC1(CCCCNc2nc(NCCC3CCCC3(F)F)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)OCCO1 | [
2,
1274,
1510,
1399,
1951,
1985,
1350,
1466,
1318,
1302,
1286,
1286,
422,
2037,
1394,
1307,
429,
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][C][=C][C][Branch2][Branch1][=C][N][C][=N][C][Branch2][Ring1][C][N][C][C@H1][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][=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][=C][C][=N][Ring2][Ring2][Branch2] | Cc1cc(Nc2nc(NC[C@H]3CC[C@H](C(N)=O)CC3)nc(N3CCN(C(=O)OC(C)(C)C)C3C(=O)N[Dy])n2)ccn1 | [
2,
1349,
1948,
1341,
2827,
1733,
1439,
1305,
1865,
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][C][O][C][=C][C][Branch2][Branch1][#Branch1][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][Ring1][O][=N][C][Branch2][Ring1][Ring2][N][C][C][=C][C][Branch1][C][Br][=C][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][=N][Ring2][Ring1][S][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring2][Ring2][O] | O=C(O)c1cc(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(NCc3cc(Br)cc4cccnc34)n2)cc(C(=O)N[Dy])c1 | [
2,
2668,
1511,
1293,
1483,
2319,
1990,
2263,
1363,
1434,
1469,
1286,
1321,
1665,
1424,
1305,
1426,
429,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 |
[C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][O][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][C][=N][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][=Branch2][=N][C][Branch2][Ring1][C][N][C][C][N][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][=N][Ring2][Ring1][#C] | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCCc2nccc(C3CC3)n2)nc(NCCn2cnc3ccsc3c2=O)n1 | [
2,
1855,
2419,
2126,
2063,
1918,
1749,
1324,
1319,
1992,
2258,
1394,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 13 |
[C][C][Branch1][C][C][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][C][Branch1][=N][N][C][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][=N][Ring2][Ring1][O] | CC(C)(CCS(C)(=O)=O)CNc1nc(Nc2ccc(C#N)cc2C(=O)N[Dy])nc(NC2CCC(=O)CC2)n1 | [
2,
1526,
1962,
1444,
420,
1770,
1863,
1290,
1409,
1338,
2832,
1356,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 13 |
[N][#C][C][=N][C][=C][Branch2][Ring2][P][N][C][=N][C][Branch1][#C][N][C][C][C][=N][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][=N][C][Branch2][Ring1][Ring2][N][C][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][C][C][C][Ring1][O][=N][Ring2][Ring1][=N][C][=C][Ring2][Ring2][Ring2][C][Branch1][C][F][Branch1][C][F][F] | N#Cc1ncc(Nc2nc(NCc3cnoc3C3CC3)nc(NCC3(CC(=O)N[Dy])CCCCC3)n2)cc1C(F)(F)F | [
2,
424,
1336,
1433,
1458,
1958,
2409,
444,
2709,
2580,
1407,
1547,
1419,
1411,
2162,
1437,
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][Ring1][C][#N][=C][Branch1][C][F][C][=C][Ring1][=Branch2][N][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=N][Ring1][#Branch2][=N][C][Branch1][S][N][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2][=N][Ring2][Ring1][#Branch2] | COc1cc(C#N)c(F)cc1Nc1nc(Nc2ccc(C(=O)N[Dy])cn2)nc(Nc2ncc([N+](=O)[O-])s2)n1 | [
2,
1423,
2367,
1301,
1568,
2474,
1368,
1465,
2439,
3025,
1355,
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][C][=C][Ring1][=Branch1][N][N][=C][Branch1][C][C][C][Branch2][Branch1][N][C][N][C][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][Branch1][C][Br][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][C][=Branch1][C][=O][NH1][NH1][C][=Branch1][C][=O][C][Ring1][N][=Ring1][Branch2][=N][Ring2][Ring1][S][=C][Ring2][Ring2][Branch2][C] | Cc1ccccc1-n1nc(C)c(CNc2nc(Nc3cc(Br)c(Cl)cc3C(=O)N[Dy])nc(Nc3cccc4c(=O)[nH][nH]c(=O)c34)n2)c1C | [
2,
1755,
2138,
1332,
2485,
2577,
1469,
1309,
2079,
2012,
2794,
1424,
1877,
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][O][C][=C][C][Branch2][Ring2][N][N][C][=N][C][Branch1][P][N][C][C][=C][Branch1][C][C][S][C][Branch1][C][C][=C][Ring1][#Branch1][Br][=N][C][Branch1][=C][N][C][C][Branch1][C][C][C][=N][C][=C][S][Ring1][Branch1][=N][Ring2][Ring1][=Branch2][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][P][C][=Branch1][C][=O][N][Dy] | CCOc1cc(Nc2nc(NCc3c(C)sc(C)c3Br)nc(NCC(C)c3nccs3)n2)c(Cl)cc1C(=O)N[Dy] | [
2,
1561,
1549,
1366,
1938,
1337,
2044,
443,
1944,
1332,
1433,
1530,
1375,
2197,
439,
1290,
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][N][=C][Branch1][Ring1][S][C][N][=C][Ring1][Branch2][N][C][=N][C][Branch1][#Branch2][N][C][C][C][=C][C][C][Ring1][Branch1][=N][C][Branch2][Ring1][Ring1][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=Branch2] | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCC2C=CCC2)nc(Nc2c(C)cccc2C(=O)N[Dy])n1 | [
2,
1994,
1923,
1778,
2737,
1930,
434,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1
] | 8 |
[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Branch1][=Branch1][C][C@H1][Branch2][Ring2][O][N][C][=N][C][Branch1][P][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][O][Ring1][Branch2][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][Ring2][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][C][=C][Ring2][Ring2][Branch1] | CC(=O)c1ccc(C[C@H](Nc2nc(NCC3(C4CC4)CCCO3)nc(Nc3ccc(F)cn3)n2)C(=O)N[Dy])cc1 | [
2,
1703,
2260,
2615,
1492,
2063,
1845,
1329,
1409,
1574,
1417,
2386,
423,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[C][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][#Branch2][N][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C][=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][Ring2][Ring1] | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(NC(=O)c3ccco3)cc2)nc(NCc2cccc(-n3ccnn3)c2)n1 | [
2,
1858,
2116,
425,
1787,
1639,
1765,
1363,
1563,
1345,
1318,
2245,
1376,
1490,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][C][S][=Branch1][C][=O][C][C][N][C][=N][C][Branch1][O][N][C][C][=N][O][C][=C][Ring1][Branch1][C][=N][C][Branch2][Ring1][=Branch2][N][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C@@H1][Branch1][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=C] | CCS(=O)CCNc1nc(NCc2nocc2C)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc2ccccc2)n1 | [
2,
1274,
2651,
1429,
1370,
429,
1669,
1799,
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][Branch2][=Branch1][=N][C][C@@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][=C][Ring1][O][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][O][Ring1][N][=N][Ring2][Ring1][S][N][Dy] | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2cccc(-n3ccnn3)c2)nc(Nc2cc(-c3cccc(Br)c3)no2)n1)N[Dy] | [
2,
2668,
1487,
1276,
440,
423,
2030,
1448,
1568,
1354,
1563,
1345,
1318,
2245,
1376,
1773,
2782,
1424,
424,
435,
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][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Branch2][Ring1][P][N][C][=N][C][Branch1][#Branch2][N][C][C][C][=N][NH1][C][=Ring1][Branch1][=N][C][Branch1][#Branch2][N][C][C][C][=C][O][N][=Ring1][Branch1][=N][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#C] | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3cn[nH]c3)nc(NCc3ccon3)n2)c1 | [
2,
1642,
1283,
439,
2389,
2253,
1636,
2350,
2331,
2151,
1551,
438,
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][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][Ring1][O][=N][C][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][C] | Cc1ncccc1Nc1nc(Nc2ccc(-c3ncc[nH]3)cc2)nc(Nc2c(OC(F)(F)F)cccc2C(=O)N[Dy])n1 | [
2,
1274,
425,
1405,
1820,
2810,
1656,
1318,
1388,
2699,
1286,
1419,
2610,
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][Branch2][Branch1][Branch1][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][N][C][=N][C][Branch1][S][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][C][Branch1][=C][N][C][=C][C][Branch1][Ring1][C][O][=C][C][=N][Ring1][Branch2][=N][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring2][#Branch1] | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCc3nc4ccccc4s3)nc(Nc3cc(CO)ccn3)n2)cc1 | [
2,
1759,
1284,
1407,
2524,
1751,
2530,
2559,
2254,
1355,
2324,
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][Branch1][=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][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][=C][Ring2][Ring2][Branch1][F] | CNC(=O)c1ccc(Nc2nc(Nc3cc(F)cc(F)c3)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)cc1F | [
2,
420,
1787,
1516,
2281,
1982,
1466,
1318,
1302,
1286,
1286,
422,
2037,
1379,
2665,
432,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[C][C][=C][C][Branch2][Branch1][=C][C][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][=N][C][Branch2][Ring1][O][N][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=N][Ring2][Ring1][S][=C][Branch1][C][C][S][Ring2][Ring2][Branch2] | Cc1cc(CNc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)c(C)s1 | [
2,
1349,
1306,
1305,
1359,
1614,
2860,
1656,
1634,
1407,
1473,
1448,
1479,
1424,
2695,
2195,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[C][C][=C][C][Branch2][Ring2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][N][Branch1][P][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][Ring1][=C][C][=C][Ring2][Ring1][#C][C][Branch1][C][F][Branch1][C][F][F] | Cc1cc(-c2ccccc2C2=C[C@@H](C(=O)N[Dy])N(C(=O)C(C)OC3CCCC3)C2)ccc1C(F)(F)F | [
2,
1349,
1543,
1377,
1275,
440,
1302,
1427,
439,
1499,
2644,
1307,
1441,
1284,
1413,
2045,
1720,
1336,
1661,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 |
[C][C][=C][C][Branch2][Ring2][=Branch1][N][C][=N][C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][=N][C][Branch1][S][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#Branch1][=N][N][Ring2][Ring1][=N][C] | Cc1cc(Nc2nc(Nc3nccs3)nc(Nc3cnccc3C(=O)N[Dy])n2)nn1C | [
2,
1349,
1910,
1599,
2203,
1386,
1428,
1452,
1287,
1447,
1385,
1413,
1276,
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][C][C][C][Branch2][Branch1][=Branch2][N][C][=N][C][Branch2][Ring1][Branch1][N][C][C][Branch1][=Branch2][C][=C][N][=C][N][Ring1][Branch1][C][N][C][C][C][C][Ring1][Branch1][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][S][C][=Branch1][C][=O][N][Dy] | CCC(C)C(Nc1nc(NCC(c2cncn2C)N2CCCC2)nc(Nc2cc(S(C)(=O)=O)ccc2C)n1)C(=O)N[Dy] | [
2,
1620,
1510,
1997,
1326,
1537,
1768,
1578,
1406,
1663,
420,
1813,
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][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][N][C][=N][C][Branch1][O][N][C][C][=C][C][=N][C][=N][Ring1][=Branch1][=N][C][Branch1][#C][N][C][C][=C][Branch1][C][Br][C][=N][C][=C][Ring1][#Branch1][Br][=N][Ring2][Ring1][Branch2] | O=C(N[Dy])c1cc2ccccc2cc1Nc1nc(NCc2ccncn2)nc(NCc2c(Br)cncc2Br)n1 | [
2,
2668,
1311,
424,
435,
1286,
1405,
1346,
2480,
1276,
1622,
1383,
3012,
1403,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][O][C][Branch1][C][C][Branch2][Branch1][C][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][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][O][C][C][C][Ring1][Ring1] | COC(C)(CNc1nc(NCC(C)S(C)=O)nc(Nc2ccc([N+](=O)[O-])cc2C(=O)N[Dy])n1)C1CC1 | [
2,
1330,
1288,
2113,
1565,
1527,
1761,
1408,
1303,
1448,
1568,
1339,
1925,
1583,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[O][=C][Branch1][Ring1][N][Dy][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=N][C][Branch1][N][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][F][=N][C][Branch1][S][N][C][=N][C][Branch1][C][F][=C][C][Branch1][C][F][=N][Ring1][Branch2][=N][Ring2][Ring1][Branch2] | O=C(N[Dy])[C@@H]1CCCCN1c1nc(NCc2ncccc2F)nc(Nc2nc(F)cc(F)n2)n1 | [
2,
2668,
1311,
424,
435,
440,
1399,
424,
1372,
1503,
2995,
2676,
1647,
1301,
1435,
1403,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][N][C][=N][C][Branch1][N][N][C][=N][C][=C][Branch1][C][C][S][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][Br][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][O] | CCOC(=O)c1cncnc1Nc1nc(Nc2ncc(C)s2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1 | [
2,
1994,
1414,
1565,
1401,
1895,
1408,
1634,
1407,
1286,
1323,
1325,
1356,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[C][C][N][C][=C][Branch2][Branch1][=Branch2][N][C][=N][C][Branch2][Ring1][C][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][S][C][Branch1][C][C][=N][Ring2][Ring2][#Branch1] | CCn1cc(Nc2nc(NCC(=O)N3CCN(C)CC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)c(C)n1 | [
2,
1274,
1318,
1510,
1415,
2323,
1466,
1518,
1407,
1357,
1284,
451,
1325,
2157,
1288,
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][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=N][C][Branch2][Ring1][C][N][C][=N][N][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][O][Ring1][#Branch2][=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][#C] | C=C(C)C(=O)NCCNc1nc(Nc2nnc(C(=O)OCC)o2)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | [
2,
2401,
1464,
1341,
1758,
2545,
1307,
1973,
1406,
1697,
1307,
1399,
1274,
1372,
1287,
1394,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[C][C][=C][C][Branch2][Branch1][Ring2][N][C][=N][C][Branch1][S][N][C][C][C][C][C][Branch1][C][C][O][C][C][O][Ring1][=Branch1][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][O][F][=N][Ring2][Ring1][=C][=C][C][=C][Ring2][Ring2][Branch1][F] | Cc1cc(Nc2nc(NCCCCC3(C)OCCO3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)ccc1F | [
2,
1349,
1459,
1340,
2295,
2264,
1353,
1574,
1302,
1376,
432,
1379,
1882,
423,
432,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][C][=N][N][Branch1][C][C][C][=N][C][=C][Branch2][Branch1][Ring1][C][N][C][=N][C][Branch1][=C][N][C][C][Branch1][Ring1][C][O][C][C][=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][N][C][=C][Ring2][Ring2][Branch2][Ring2][Ring2][Ring2] | Cc1nn(C)c2ncc(CNc3nc(NCC4(CO)CC=CC4)nc(Nc4c(F)cc(C(=O)N[Dy])cc4F)n3)cc12 | [
2,
1274,
1385,
1332,
1433,
2321,
2592,
2811,
1418,
1301,
1275,
1657,
432,
2589,
1300,
1864,
427,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 |
[C][C][O][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][#Branch2][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][=N][Ring2][Ring1][=N] | CCON(C)C(=O)CNc1nc(Nc2cccc(C(=O)N[Dy])c2)nc(Nc2ccc3c(c2)OCCCO3)n1 | [
2,
1475,
1680,
1691,
1341,
1342,
1302,
1369,
2674,
1307,
2257,
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][N][C][=C][Branch2][Branch1][N][C][C@@H1][Branch2][Ring2][P][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][O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring2][Ring1][=N][C][=Branch1][C][=O][N][Dy][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][=N] | Cn1cc(C[C@@H](Nc2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)nc(Nc3ncccc3F)n2)C(=O)N[Dy])c2ccccc21 | [
2,
420,
1318,
1306,
1498,
1458,
1502,
2302,
1464,
1616,
1765,
1476,
1324,
2247,
1507,
1377,
1300,
425,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 |
[O][=C][Branch2][Branch1][N][C][N][C][=N][C][Branch1][=C][N][C][=N][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=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][S][N][C][=N][C][=C][S][Ring1][Branch1] | O=C(CNc1nc(Nc2ncnc(Cl)c2Cl)nc(N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1)Nc1nccs1 | [
2,
2668,
2485,
1358,
1281,
2097,
437,
2287,
1634,
1283,
427,
1357,
1468,
1346,
1339,
433,
2203,
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][=N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][#Branch2][N][C][=N][C][Branch2][Ring1][Branch2][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][=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][Ring2][Ring2][Ring1] | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCCN2C(=O)c3ccccc3S2(=O)=O)nc(NCCS(=O)(=O)N2CC(C)OC(C)C2)n1 | [
2,
1709,
1502,
2852,
1484,
1285,
2055,
1288,
1921,
1329,
1490,
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][Branch2][Branch1][O][C][N][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][Branch1][Ring1][C][#N][C][=N][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch2][Ring1][=Branch1][N][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][=N][=N][Ring2][Ring1][P][C][C][O][C][Ring2][Ring2][Branch2] | COC1(CNc2nc(Nc3c(C#N)cnn3-c3ccccc3)nc(N3[C@H](C(=O)N[Dy])C[C@@H]4CCCC[C@@H]43)n2)CCOC1 | [
2,
1330,
2466,
1416,
1318,
2125,
1312,
1377,
1353,
1634,
1368,
440,
1399,
440,
1308,
1724,
1439,
1274,
1294,
2195,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 |
[C][N][C][=N][C][=C][Ring1][Branch1][C][N][C][=N][C][Branch1][S][N][C][C][=C][C][=C][C][C][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][=N][C][Branch2][Ring1][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] | Cn1cncc1CNc1nc(NCc2cccc3cc[nH]c23)nc(N2Cc3ccccc3C[C@@H]2C(=O)N[Dy])n1 | [
2,
420,
1324,
1669,
2048,
3019,
1406,
1941,
440,
1344,
1339,
438,
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][Branch1][C][F][C][=C][Ring1][Branch2][N][C][=N][C][Branch1][=N][N][C][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=C] | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCC=Cc2cccnc2)nc(Nc2cccc([N+](=O)[O-])c2C(=O)N[Dy])n1 | [
2,
1621,
1981,
2087,
1687,
1408,
1342,
1448,
1479,
1339,
421,
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 |
Subsets and Splits