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
|
|---|---|---|---|---|---|---|
[O][=C][Branch1][Ring1][N][Dy][C@@H1][C][C][C@H1][Branch2][Branch1][=C][N][C][=N][C][Branch1][#C][N][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][=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][Ring2][Ring2][Ring2][C][Ring2][Ring2][#Branch2] | O=C(N[Dy])[C@@H]1CC[C@H](Nc2nc(Nc3ccc4cn[nH]c4c3)nc(Nc3nc4c(s3)CN(C(=O)OCc3ccccc3)CC4)n2)C1 | [
2,
2668,
1311,
424,
435,
440,
2460,
1948,
1364,
1342,
1836,
1762,
1874,
1401,
2067,
1427,
1336,
1278,
1521,
1274,
2057,
1536,
420,
2471,
3
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1,
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1,
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
] | 25 |
[C][O][C][=C][C][=C][Branch2][Branch1][#Branch1][C@H1][Branch2][Ring2][=N][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O][=N][C][Branch1][N][N][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][N][Dy][C][=C][Ring2][Ring2][Branch1] | COc1ccc([C@H](Nc2nc(Nc3cccc(N4CCCC4)c3)nc(Nc3cc(C)no3)n2)C(=O)N[Dy])cc1 | [
2,
2704,
1400,
425,
2657,
2238,
1376,
1503,
1317,
1288,
2457,
2179,
423,
3
] | [
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
] | 14 |
[C][C][C][=C][C][Branch2][Branch1][Branch2][N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][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][=N][NH1][Ring2][Ring2][Branch1] | CCc1cc(Nc2nc(Nc3ccc(S(C)(=O)=O)cc3)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)n[nH]1 | [
2,
1274,
1293,
1496,
1770,
2581,
1406,
1634,
1962,
1399,
1274,
1372,
1287,
1394,
1618,
2082,
3
] | [
0,
0,
0,
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
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1,
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0,
0,
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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
] | 17 |
[C][C][=C][C][Branch2][Branch1][Ring2][N][C][=N][C][Branch2][Ring1][C][N][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][Branch1][C][F][F][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][#Branch2][Cl][=N][Ring2][Ring1][=N][=C][C][=C][Ring2][Ring2][Ring2][O] | Cc1cc(Nc2nc(NCc3nn(C)cc3C(F)F)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)ccc1O | [
2,
1349,
1459,
1341,
1370,
1431,
1452,
1350,
1544,
1593,
437,
1411,
1882,
427,
429,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
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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][Branch2][Ring2][S][C][Branch1][C][F][Branch1][C][F][C][N][C][=N][C][Branch1][N][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=N][C][Branch1][#C][N][C][C][C][C@H1][Ring1][Branch1][C][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#Branch1][C][C][O][C][C][Ring2][Ring2][C] | COC1(C(F)(F)CNc2nc(Nc3ccn(C)n3)nc(N3CCC[C@H]3CC(=O)N[Dy])n2)CCOCC1 | [
2,
1330,
2405,
2000,
1565,
2398,
2481,
1383,
1331,
441,
1528,
1287,
1447,
1785,
2445,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
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] | [
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0,
0,
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0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][Branch2][Ring2][Branch2][N][C][=N][C][Branch1][=N][N][C][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Branch1][=C][N][C][C][=C][C][=Branch1][C][=O][N][=C][NH1][Ring1][#Branch1][=N][Ring2][Ring1][=Branch2][C][=C][C][=C][Ring2][Ring1][S][N+1][=Branch1][C][=O][O-1] | O=C(N[Dy])c1c(Nc2nc(NCC=Cc3cccnc3)nc(NCc3cc(=O)nc[nH]3)n2)cccc1[N+](=O)[O-] | [
2,
2668,
1311,
424,
435,
1275,
1677,
2087,
1687,
1351,
2887,
1375,
1286,
1413,
433,
1381,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
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] | [
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[C][C][=C][C][Branch2][Branch1][=Branch2][C][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][=N][C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][#Branch2][C][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][P][=C][C][=C][Ring2][Ring2][=Branch2][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | Cc1cc(CNc2nc(Nc3ccc(-n4cncn4)cc3)nc(N3Cc4ccccc4C[C@@H]3CC(=O)N[Dy])n2)ccc1Oc1ccc(Cl)cc1Cl | [
2,
1349,
2378,
1820,
2249,
1353,
1941,
440,
1344,
1335,
1439,
1882,
434,
1495,
1869,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][C][Branch2][Branch1][O][C][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][Branch1][C][C][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][#C][C][=N][C][=C][S][Ring1][Branch1] | CC(CNc1nc(NCC2CC(C)(C)OC2(C)C)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1)c1nccs1 | [
2,
1274,
2466,
2555,
1320,
2271,
1332,
1408,
1634,
1407,
1473,
1309,
1430,
2020,
1433,
1530,
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][O][C][C][N][C][=N][C][Branch1][S][N][C][C][=C][C][Branch1][Ring1][O][C][=N][C][=C][Ring1][Branch2][Br][=N][C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring2][Ring1][S] | C=C(C)COCCNc1nc(NCc2cc(OC)ncc2Br)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(F)c2)n1 | [
2,
2401,
1307,
1340,
2539,
425,
1362,
443,
1466,
1518,
1407,
2270,
1712,
1424,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][N][=C][C][=C][C][Branch2][Ring2][#C][N][C][=N][C][Branch1][=N][N][C][C][=C][C][Branch1][C][Br][=N][O][Ring1][=Branch1][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][O][=C][C][=C][Ring2][Ring2][C][Ring2][Ring2][Branch1] | CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(NCc4cc(Br)no4)nc(N4c5ccccc5C[C@H]4C(=O)N[Dy])n3)ccc21 | [
2,
2043,
1280,
2638,
1500,
1374,
1434,
1323,
2457,
1671,
1452,
441,
1343,
1339,
429,
1882,
420,
2082,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 |
[C][#C][C][=C][C][=C][Branch2][Branch1][N][N][C][=N][C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][=C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][C][=C][Ring1][#Branch2][Br][=N][Ring2][Ring1][P][C][=C][Ring2][Ring2][Branch2] | C#Cc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)cc1 | [
2,
1831,
1286,
1789,
1894,
1721,
424,
1782,
1384,
1791,
1766,
1584,
443,
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][O][C][=C][C][=C][Branch2][Branch1][Ring1][N][C][=N][C][Branch1][S][N][C][C][C][C][C][N][C][=C][N][=C][Ring1][Branch1][Ring1][=Branch2][=N][C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#C][C][=C][Ring2][Ring2][=Branch1][O][C] | COc1ccc(Nc2nc(NCC3CCCn4ccnc43)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)cc1OC | [
2,
1334,
1449,
1340,
1540,
1318,
1321,
2333,
1406,
1697,
1521,
432,
1339,
438,
2446,
1294,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[C][=C][C][C][Branch1][Ring2][C][C][=C][Branch2][Branch1][Ring1][N][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N][C][Branch2][Ring1][C][N][C][=N][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][=C][S][Ring1][#Branch2][=N][Ring2][Ring1][N][C][=Branch1][C][=O][N][Dy] | C=CCC(CC=C)(Nc1nc(Nc2ccc(OC)c(OC)c2)nc(Nc2nc(C(=O)OCC)cs2)n1)C(=O)N[Dy] | [
2,
1602,
1449,
2474,
1875,
1371,
2532,
1499,
1456,
1870,
1485,
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][N][=C][Ring1][=Branch1][N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=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][=N] | Cc1nccnc1Nc1nc(Nc2ccc(F)c(Cl)c2)nc(Nc2c(Cl)c(Cl)nc(C(=O)N[Dy])c2Cl)n1 | [
2,
1274,
1433,
1414,
1340,
2214,
1484,
1318,
1501,
1309,
1276,
1302,
1472,
437,
1411,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][N][C][=N][C][Branch1][P][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=C] | COc1cccc(F)c1CNc1nc(NCCNC(=O)c2cccnc2)nc(N[C@@H](Cc2ccco2)C(=O)N[Dy])n1 | [
2,
2483,
1886,
2304,
1687,
1361,
1518,
1326,
1357,
429,
1463,
1287,
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][O][C][=C][C][=C][Branch2][Branch1][Branch2][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][S][Ring1][O][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#C][C][Branch1][C][Cl][=C][Ring2][Ring2][#Branch1] | COc1ccc(Nc2nc(Nc3nc(-c4cccnc4)cs3)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)c(Cl)c1 | [
2,
2703,
1359,
1599,
1687,
1560,
1419,
1773,
1839,
1455,
1336,
1309,
2276,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Branch1][Ring2][N][C][=N][C][Branch2][Ring1][C][N][C][C@@H1][C][C][O][C@H1][Ring1][Branch1][C][=C][C][=N][N][Ring1][Branch1][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#C][=C][C][=C][Ring2][Ring2][=Branch1][C] | COC(=O)c1cc(Nc2nc(NC[C@@H]3CCO[C@H]3c3ccnn3C)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)ccc1C | [
2,
1621,
1459,
1341,
2024,
1873,
1293,
1808,
1361,
1318,
2042,
1339,
438,
1882,
1277,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][O][C][=C][C][=C][Branch2][Ring2][S][N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][C][=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][#Branch2][C][=C][Ring2][Ring1][P][Cl] | COc1ccc(Nc2nc(Nc3ccc(O)c(C)c3)nc(Nc3cncc(C(=O)N[Dy])n3)n2)cc1Cl | [
2,
1334,
1491,
2005,
1488,
1945,
1371,
1812,
1302,
1465,
1355,
2619,
437,
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][N][C][=N][C][Branch1][S][N][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][=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][#C][C][=C][Ring2][Ring2][=Branch1][Br] | Cc1ccc(Nc2nc(Nc3ccc4nccnc4c3)nc(Nc3ccc([N+](=O)[O-])cc3C(=O)N[Dy])n2)cc1Br | [
2,
1357,
1493,
2005,
2261,
1408,
1303,
1448,
1568,
1339,
438,
2446,
443,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][N][C][=N][C][Branch2][Ring1][C][N][C][N][=C][C][=C][Branch1][C][Br][C][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2][=N][C][Branch2][Ring1][#Branch1][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#C] | CCOC(=O)c1cncnc1Nc1nc(Nc2nc3cc(Br)ccn3n2)nc(N[C@@H](Cc2ccc(Br)cc2)C(=O)N[Dy])n1 | [
2,
1994,
1414,
1341,
2022,
2177,
1679,
2417,
2033,
1323,
1325,
1339,
438,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[C][=C][C][C][C@@H1][Branch2][Branch1][C][N][C][=N][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][C][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][Ring1][=N][=N][C][Branch1][=N][N][C][=C][N][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][=N][Ring2][Ring1][N][C][=Branch1][C][=O][N][Dy] | C=CCC[C@@H](Nc1nc(Nc2ccc(CC3COC(=O)N3)cc2)nc(Nc2cnc(Cl)nc2)n1)C(=O)N[Dy] | [
2,
1595,
1481,
1624,
2968,
1409,
2434,
1485,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 9 |
[C][O][C][=C][C][=N][C][Branch1][C][Cl][=N][C][Branch2][Branch1][N][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][Branch2][N][C@@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][Ring2][Ring2][Ring1][=C][Ring2][Ring2][O][C][=C][Ring2][Ring2][#C][O][C] | COc1cc2nc(Cl)nc(Nc3nc(NCC(c4cncn4C)N4CCCC4)nc(N[C@@H](CC(=O)N[Dy])c4ccc(C#N)cc4)n3)c2cc1OC | [
2,
1423,
1603,
1276,
1789,
1997,
1326,
1537,
1768,
1578,
1466,
1518,
1407,
1286,
1863,
1490,
2505,
1327,
438,
1294,
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][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][N][C][=N][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][C][Ring1][#Branch2][=C][Ring1][=C][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][=N][Ring2][Ring2][Ring2] | COC(=O)c1sc(C)cc1Nc1nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)nc(Nc2cc3cccnc3c3ncccc23)n1 | [
2,
2412,
1695,
444,
426,
1502,
1303,
1275,
1532,
1344,
1791,
2012,
1275,
1816,
1660,
422,
2037,
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][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Ring1][S][C][N][=C][Ring1][Branch2][N][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][Ring1][S][C][O][Ring1][#Branch1][=N][C][Branch2][Ring1][Ring2][N][C][=C][N][=C][Branch1][Ring1][S][C][N][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][N] | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCc2ccc(SC)o2)nc(Nc2cnc(SC)nc2C(=O)N[Dy])n1 | [
2,
1994,
1923,
1916,
1311,
433,
2056,
2189,
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][O][C][=C][C][Branch2][Ring2][S][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][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][#Branch2][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][#Branch1] | COc1cc(Nc2nc(Nc3ccc([N+](=O)[O-])c(F)c3)nc(Nc3ccc(F)cc3C)n2)c(C(=O)N[Dy])c(OC)c1 | [
2,
1423,
1491,
1770,
2972,
1638,
2118,
1355,
1756,
431,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 11 |
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch2][Branch1][Ring2][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][C][=C][Branch1][C][Cl][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][O][=N][Ring2][Ring1][=C][S][Ring2][Ring2][Ring2] | COc1ccccc1-c1nnc(Nc2nc(NCc3cccnc3OC(F)F)nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)n2)s1 | [
2,
1334,
1452,
1757,
1459,
1366,
2717,
1406,
1750,
1302,
1376,
1379,
433,
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][=N][C][=C][Ring1][=Branch1][C][N][C][=N][C][Branch2][Ring1][Branch2][N][C][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=N][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][C] | COc1ccncc1CNc1nc(NCC2CC(=O)N(Cc3ccccc3)C2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | [
2,
1423,
1957,
1502,
2751,
1363,
1518,
1388,
1357,
1321,
1668,
1597,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 13 |
[C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][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][#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][P] | COc1ncccc1Nc1nc(NCC(F)(F)C2(OC)CCOCC2)nc(Nc2ccc([N+](=O)[O-])cc2C(=O)N[Dy])n1 | [
2,
1681,
1405,
2084,
2000,
1360,
1643,
1329,
1408,
1303,
1448,
1568,
1339,
439,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[N][#C][C][=C][C][=C][Branch2][Branch1][N][N][C][=N][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][=N][C][Branch2][Ring1][Branch1][N][C@H1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][P][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring2][O] | N#Cc1ccc(Nc2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)c([N+](=O)[O-])c1 | [
2,
424,
438,
1286,
1789,
1502,
1303,
2239,
1406,
1634,
423,
1521,
437,
1339,
439,
420,
1448,
2505,
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][=N][N][=C][N][Ring1][Branch1][C][C][C][N][C][=N][C][Branch2][Ring1][=C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][=N][C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][#Branch2][C][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][Ring2] | Cc1nncn1CCCNc1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(N2Cc3ccccc3C[C@@H]2CC(=O)N[Dy])n1 | [
2,
1274,
1757,
424,
2285,
2482,
2729,
1353,
1941,
440,
1344,
1335,
1536,
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][C][=O][N][C][C][N][Branch2][Ring2][Branch1][C][=N][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][Dy][C][C][Ring2][Ring1][N][NH1][Ring2][Ring2][Ring1] | Cc1ccc(C(=O)N2CCN(c3ncc(-c4cccc(OC5CCCC5)c4)cc3C(=O)N[Dy])CC2)[nH]1 | [
2,
1759,
1284,
1776,
1304,
1284,
1433,
1283,
422,
1473,
1326,
1307,
1985,
1295,
1318,
1413,
1335,
1274,
427,
1410,
442,
1995,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 23 |
[C][C][C][Branch2][=Branch1][Branch1][C][N][C][=N][C][Branch2][Ring1][=Branch1][N][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][N][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][=N][C][Branch2][Ring1][#C][N][C@@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][Ring2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | CCC(CNc1nc(Nc2nc(Cl)c(Cl)nc2C(=O)OC)nc(N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1)Oc1ccccc1C | [
2,
1313,
1487,
1284,
1454,
1281,
3000,
2326,
2287,
1518,
1283,
427,
1357,
1468,
1346,
1290,
1536,
1495,
1452,
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][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][N][C][=N][C][Branch1][P][N][C][C][S][=Branch1][C][=O][C][C][=C][C][=C][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] | O=C(N[Dy])c1cc(F)cc(Br)c1Nc1nc(NCCS(=O)Cc2ccccc2)nc(NCc2cccc(-n3ccnn3)c2)n1 | [
2,
2668,
1311,
424,
435,
1293,
1647,
1323,
1389,
1492,
1391,
1755,
1363,
1563,
1345,
1318,
2245,
1376,
1394,
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][=C][C][Branch2][Branch1][=N][N][C][=N][C][Branch2][Ring1][Branch1][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=N][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][Ring2][Ring2][=C][C][=N][Ring2][Ring2][O] | COc1cc(Nc2nc(NCC(O)COc3cccc(Cl)c3Cl)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)ccn1 | [
2,
1423,
1861,
1997,
2930,
1799,
1536,
1305,
2495,
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][Branch2][Branch1][#Branch2][C][N][C][=N][C][Branch1][=N][N][C][=C][C][Branch1][C][F][=C][C][=N][Ring1][#Branch1][=N][C][Branch2][Ring1][=C][N][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][#C][C][C][C][C][C][Ring2][Ring2][#Branch1] | COCC1(CNc2nc(Nc3cc(F)ccn3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)CCCCC1 | [
2,
1643,
2465,
1940,
1647,
1417,
1606,
1634,
1407,
1286,
1468,
1346,
1394,
1547,
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][Branch1][C][Cl][=N][C][=C][Ring1][#Branch1][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][P][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][F][=N][Ring2][Ring1][N] | Cc1cc(Cl)ncc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(F)c(Cl)c2F)n1 | [
2,
1763,
425,
1325,
1359,
2826,
1302,
2232,
1378,
2925,
1480,
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][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch2][Branch1][=Branch1][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][Branch2][Ring1][Ring2][N][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#C][=C][Ring2][Ring2][#Branch1] | CCOC(=O)c1ccc(O)c(Nc2nc(Nc3cccc(-n4cncn4)c3)nc(Nc3c(OC)cccc3C(=O)N[Dy])n2)c1 | [
2,
1508,
1286,
1488,
1516,
2657,
1986,
1376,
2283,
438,
2276,
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 |
[N][#C][C][=C][C][=N][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][C][Br][C][=C][Ring1][#Branch1][=N][Ring2][Ring2][=Branch2][=C][Ring2][Ring2][S] | N#Cc1ccnc(Nc2nc(Nc3nc4c(s3)CN(C(=O)OCc3ccccc3)CC4)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)c1 | [
2,
424,
438,
1293,
1276,
1487,
428,
2001,
1401,
2067,
1427,
1336,
1278,
1521,
1274,
2057,
1466,
1634,
1407,
1357,
1323,
1325,
2011,
1328,
433,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 26 |
[C][C][=C][C][Branch2][Ring2][#C][C][N][C][=N][C][Branch1][=N][N][C][C][=C][S][C][=Branch1][C][=O][NH1][Ring1][=Branch1][=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][#Branch2][=C][Branch1][C][C][O][Ring2][Ring2][C] | Cc1cc(CNc2nc(NCc3csc(=O)[nH]3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)c(C)o1 | [
2,
1349,
2550,
2087,
2707,
1308,
1361,
1401,
1323,
1325,
1339,
436,
421,
1288,
429,
2445,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[C][=C][C][O][C][C][C][N][C][=N][C][Branch1][Branch2][N][C][C][=Branch1][C][=C][Cl][=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][#Branch1] | C=CCOCCCNc1nc(NCC(=C)Cl)nc(Nc2c(F)cccc2C(=O)N[Dy])n1 | [
2,
1293,
1925,
2532,
1285,
426,
1275,
437,
1361,
1318,
2042,
1339,
431,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[C][#C][C][=C][C][=C][Branch2][Branch1][C][N][C][=N][C][Branch1][=C][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring2][=N][C][Branch2][Ring1][=Branch1][N][C][=C][Branch1][C][C][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][N][C][=C][Ring2][Ring2][Ring1] | C#Cc1ccc(Nc2nc(NCC(=O)NC3CCC3)nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])n2)cc1 | [
2,
1831,
1286,
1481,
1562,
1866,
1557,
1946,
1318,
1995,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 11 |
[N][#C][C][=C][C][Branch2][Branch1][=Branch2][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][Ring1][O][=N][C][Branch2][Ring1][#Branch1][N][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][S][=C][C][=C][Ring2][Ring2][#Branch1][F] | N#Cc1cc(Nc2nc(Nc3ccc(-c4ncc[nH]4)cc3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)ccc1F | [
2,
424,
438,
1293,
1510,
1820,
2810,
1408,
1634,
423,
2029,
1284,
451,
1325,
1339,
433,
1882,
431,
432,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 |
[C][=C][Branch1][C][Cl][C][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][Branch1][C][C][Branch1][C][O][C][N][C][C][O][C][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][=C] | C=C(Cl)CNc1nc(NCC(C)(O)CN2CCOCC2)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1 | [
2,
1275,
1501,
2593,
1488,
1467,
1361,
1518,
1326,
1319,
1337,
425,
1463,
1287,
1379,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][N][C][=N][C][Branch1][=N][N][C][C][N][C][C][C][O][C][C][Ring1][#Branch1][=N][C][Branch1][#C][N][C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Ring1][Branch2][=N][Ring2][Ring1][Branch2] | Cc1c(Br)cccc1Nc1nc(NCCN2CCCOCC2)nc(N2CC(C(=O)N[Dy])C2)n1 | [
2,
1853,
1525,
1610,
2760,
1968,
1368,
1329,
1403,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 |
[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch2][Branch1][O][N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][=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] | CCOC(=O)c1ccc(O)c(Nc2nc(Nc3cc(=O)n(C)c(=O)n3C)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)c1 | [
2,
1508,
1286,
1488,
1704,
2698,
1924,
1280,
1819,
1466,
1634,
423,
421,
1357,
1420,
1455,
433,
1877,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 |
[C][C][Branch1][C][C][C][N][C][=N][C][=C][Branch2][Ring2][#Branch2][N][C][=N][C][Branch1][=Branch2][N][C][=N][C][=C][O][Ring1][Branch1][=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][Branch2][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring2][Ring1][Ring2][Ring2][=Branch1] | CC(C)Cn1cnc2c(Nc3nc(Nc4ncco4)nc(Nc4c(F)cccc4C(=O)N[Dy])n3)nc3ccccc3c21 | [
2,
1274,
1332,
1401,
1573,
1599,
2800,
1361,
1318,
2042,
1339,
428,
1315,
1473,
1308,
2411,
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 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][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][C][N][C][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][F][=N][Ring2][Ring1][O] | O=C(N[Dy])c1cc(C(F)(F)F)ccc1Nc1nc(NCC=Cc2cccnc2)nc(NCc2cc(F)c(Cl)cc2F)n1 | [
2,
2668,
1311,
424,
435,
1293,
1468,
1443,
2087,
1687,
1371,
1434,
2461,
2454,
1356,
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][Branch1][C][F][=N][C][=C][Ring1][#Branch1][C][N][C][=N][C][Branch1][=N][N][C][=C][C][Branch1][C][O][=C][C][=N][Ring1][#Branch1][=N][C][Branch1][#C][N][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][Branch2] | Cc1cc(F)ncc1CNc1nc(Nc2cc(O)ccn2)nc(N[C@H]2CCC[C@@H]2C(=O)N[Dy])n1 | [
2,
1349,
1301,
2279,
1940,
1511,
1987,
1383,
1634,
1313,
440,
1463,
1287,
1403,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][C][=C][N][Branch2][=Branch1][=Branch2][C][=C][C][Branch2][Branch1][Ring1][N][C][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=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][=N][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring2][Branch2][C][=N][Ring2][Ring2][=N] | Cc1cn(-c2cc(Nc3nc(Nc4cccc(Br)c4C)nc(NC4(C(=O)N[Dy])CCc5ccccc54)n3)cc(C(F)(F)F)c2)cn1 | [
2,
1319,
424,
1487,
434,
1293,
1449,
2656,
2376,
1408,
1279,
1302,
1274,
1377,
1724,
1411,
2059,
1877,
420,
1322,
425,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 |
[C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#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][Ring1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][S] | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(NCC(c2cncn2C)N2CCCC2)nc(Nc2cccc(F)c2C(=O)N[Dy])n1 | [
2,
1357,
2581,
1997,
1326,
1537,
1768,
1578,
1361,
1939,
1339,
433,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 13 |
[C][O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Branch2][Branch1][Branch2][N][C][=N][C][Branch1][P][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][O][C][C][Ring1][#Branch1][=N][C][Branch2][Ring1][=Branch2][N][C][=N][NH1][C][=C][Branch1][C][Cl][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=N][Ring1][#Branch2][=N][Ring2][Ring1][S][=C][Ring2][Ring2][O] | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3nnc4n3CCOCC4)nc(Nc3n[nH]c4c(Cl)cc([N+](=O)[O-])cc34)n2)c1 | [
2,
1673,
1496,
1366,
3006,
1484,
1653,
2520,
1275,
1448,
1291,
1465,
1424,
2505,
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][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][#Branch2][N][C][=N][C][Branch2][Ring1][C][N][C][C][N][N][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][C][Branch1][=N][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][Ring2][Ring1][=Branch2] | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCCn2nc(C)c(Cl)c2C)nc(Nc2ncc(F)cn2)n1 | [
2,
1858,
1415,
2138,
1332,
1309,
1886,
1409,
1401,
1451,
1417,
1375,
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][S][C][Branch2][Branch1][Branch2][N][C][=N][C][Branch1][=N][N][C][C][Branch1][C][F][C][C][O][C][Ring1][=Branch1][=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][Ring1][S][=N][Ring2][Ring2][=Branch1] | Cc1csc(Nc2nc(NCC3(F)CCOC3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)n1 | [
2,
1319,
1337,
1496,
1610,
2932,
1699,
2313,
439,
1473,
1302,
1369,
2459,
429,
1424,
1690,
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][Ring2][#C][N][C][=N][C][Branch1][N][N][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][=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][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][Ring2] | COc1cc(Nc2nc(Nc3nnc(C)o3)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)cc(OC)c1 | [
2,
1423,
1500,
1565,
1758,
2603,
1406,
1697,
1307,
1399,
1274,
1372,
1287,
1356,
1305,
1654,
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 |
[O][=C][Branch1][Ring1][N][Dy][C@H1][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][=N][C][Branch1][P][N][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][O][N][=Ring1][Branch2][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=N][Ring1][N][=N][Ring2][Ring1][=N] | O=C(N[Dy])[C@H](Cc1ccc(F)cc1F)Nc1nc(NCc2cc(C(F)F)on2)nc(Nc2ccc(N3CCOCC3)cn2)n1 | [
2,
2668,
1311,
424,
435,
441,
423,
421,
1357,
1515,
432,
2455,
2308,
429,
1531,
428,
1671,
2769,
1411,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 |
[O][=C][Branch2][Branch1][C][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][N+1][Branch1][C][O-1][=C][Ring1][#Branch1][=N][C][Branch1][S][N][C][C][=N][N][=C][N][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring2][Ring1][#Branch2][N][Dy] | O=C(C[C@@H]1CCCN1c1nc(NCc2ccc[n+]([O-])c2)nc(NCc2nnc3ncccn23)n1)N[Dy] | [
2,
2668,
2113,
440,
1715,
1463,
1351,
1367,
447,
1284,
446,
1430,
1386,
1640,
1315,
1679,
2337,
1355,
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][=C][C][=C][C][Branch2][Branch1][=C][C][C][=C][Branch2][Branch1][Ring1][N][C][=N][C][Branch1][=N][N][C][C][=C][C][Branch1][C][Br][=N][O][Ring1][=Branch1][=N][C][Branch2][Ring1][Branch2][N][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][=N][O][N][=Ring2][Ring2][Ring1][=C][Ring2][Ring2][=Branch2] | COc1cccc(-c2cc(Nc3nc(NCc4cc(Br)no4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(Br)cc4)n3)on2)c1 | [
2,
1474,
1948,
1319,
1449,
1374,
1434,
1323,
2457,
1466,
1634,
1407,
1357,
1323,
1325,
1411,
429,
424,
450,
1413,
2690,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 |
[C][#C][C][=C][C][=C][C][Branch2][Ring2][#Branch2][N][C][=N][C][Branch1][#C][N][C][=C][C][=C][Branch1][Ring2][C][O][C][C][=C][Ring1][=Branch2][=N][C][Branch1][=C][N][C@H1][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][S] | C#Cc1cccc(Nc2nc(Nc3ccc(COC)cc3)nc(N[C@H](CC=C)C(=O)N[Dy])n2)c1 | [
2,
1831,
1473,
1573,
2007,
1395,
1643,
1479,
1351,
1634,
1566,
1339,
434,
1551,
433,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][C][O][C][Branch2][Branch1][N][C][N][C][=N][C][Branch2][Ring1][#Branch1][N][C][=N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2][S][Ring1][=N][=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][Ring2][C][C][N][Branch1][C][C][C] | CCOC(CNc1nc(Nc2nc3ccc(C(=O)OC)cc3s2)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1)CN(C)C | [
2,
1274,
1294,
2485,
1624,
1725,
2362,
1369,
433,
1724,
1406,
1634,
1962,
1399,
1274,
1372,
1287,
2527,
1680,
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 |
[N][C][=Branch1][C][=O][C@H1][C][C][C@H1][Branch2][Branch1][S][C][N][C][=N][C][Branch2][Ring1][Branch2][N][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][=N][C][Branch2][Ring1][Branch2][N][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring2][Ring2][C][C][Ring2][Ring2][N] | NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)CC1 | [
2,
1387,
441,
2460,
1306,
1337,
1502,
1794,
2330,
1817,
1466,
1634,
1407,
1357,
1515,
1536,
1274,
1300,
424,
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][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][N][C][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][=N][C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][Ring1] | COc1ccccc1OCCCCNc1nc(Nc2cccc(OCc3ccccc3)c2)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | [
2,
1334,
1333,
1307,
1274,
1454,
1342,
1835,
1791,
1406,
1697,
1307,
1399,
1274,
1372,
1287,
1490,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 |
[O][=C][Branch1][Ring1][N][Dy][C@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][=N][C][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][Branch1][=N][N][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring2][Ring1][N] | O=C(N[Dy])[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(Nc2ccc(N3CCOCC3=O)cc2)nc(Nc2cncc(F)c2)n1 | [
2,
2668,
1311,
424,
435,
441,
1283,
427,
1357,
1468,
1346,
2114,
2898,
2660,
1712,
1480,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[C][C][=C][C][=C][Branch2][Ring2][S][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][N][C][=N][C][Branch1][#C][N][C][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=N][C][Branch1][#Branch2][N][C][=N][C][=C][N][Ring1][Branch1][C][=N][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring2][Ring2] | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCc3cncc(Br)c3C)nc(Nc3nccn3C)n2)cc1 | [
2,
1357,
2405,
1407,
1364,
2036,
2376,
1636,
1401,
1768,
1447,
2162,
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][Ring1][O][C][C][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][#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][#C][C][Ring2][Ring2][#Branch1] | COC1(OC)CC(CNc2nc(NCc3nnn(C)c3C(F)F)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)C1 | [
2,
1330,
1360,
420,
2378,
1415,
424,
2351,
1350,
1408,
1634,
1407,
1286,
1323,
1325,
2020,
2111,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 |
[C][O][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][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] | COC(=O)c1nccnc1Nc1nc(Nc2ccc(O)cc2C)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | [
2,
2035,
1433,
1414,
1912,
1511,
1752,
1466,
1518,
1407,
1357,
1515,
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][=N][C][=C][Branch2][Ring2][S][N][C][=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][C][Branch1][O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][N][C][=C][Ring2][Ring2][Ring1][Br] | Cc1ncc(Nc2nc(Nc3nc4cc(C(=O)N[Dy])ccc4[nH]3)nc(Nc3cccnc3Cl)n2)cc1Br | [
2,
1274,
1433,
1491,
1624,
1324,
1432,
1346,
442,
1724,
2462,
437,
2589,
1995,
443,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][C][O][C][=Branch1][C][=O][C][=N][N][=C][Branch2][Branch1][O][N][C][=N][C][Branch2][Ring1][Branch1][N][C][C][=C][C][Branch1][Ring1][O][C][=N][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][=N][C][Branch2][Ring1][#Branch1][N][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring2][Ring2][C][O][Ring2][Ring2][Branch2] | CCOC(=O)c1nnc(Nc2nc(NCc3cc(OC)nc4ccccc34)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)o1 | [
2,
2205,
1757,
1704,
1416,
2539,
1660,
2473,
1408,
2025,
1323,
1325,
1322,
1310,
2195,
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][=Branch2][C][C@H1][C][C][C][N][Ring1][Branch1][C][=N][C][Branch1][P][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][Ring1][O][=N][Ring2][Ring1][=C][N][Dy] | O=C(C[C@H]1CCCN1c1nc(NCC(=O)NCc2ccncc2)nc(Nc2ccc(-c3ncc[nH]3)cc2)n1)N[Dy] | [
2,
2668,
1510,
1674,
1715,
1463,
2185,
2957,
1544,
2810,
1379,
424,
435,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[C][N][C][C][N][Branch2][Branch1][=Branch1][C][C][N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=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][C][Ring2][Ring2][Branch1] | CN1CCN(CCNc2nc(Nc3ccc(F)c(Cl)c3)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)CC1 | [
2,
420,
2381,
1516,
1274,
1340,
2214,
1773,
1982,
1339,
1285,
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][=Branch1][C][=O][C][=C][Branch2][Branch1][#C][N][C][=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][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][Ring2][C][NH1][C][Ring2][Ring2][#Branch2][=O] | Cn1c(=O)cc(Nc2nc(Nc3ccc(O)cc3C(F)(F)F)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)[nH]c1=O | [
2,
420,
1387,
1275,
2018,
2114,
2746,
1656,
1634,
423,
2030,
1448,
1568,
2610,
1373,
2471,
430,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 |
[C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch2][Ring2][O][N][C][=N][C][Branch1][#C][N][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=N][C][Branch1][#C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring2][Ring2][Cl] | Cc1cc([N+](=O)[O-])c(Nc2nc(NCC(=O)Nc3nccs3)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)cc1Cl | [
2,
1349,
2661,
1543,
1489,
2958,
1383,
1338,
441,
1372,
1287,
1355,
2162,
437,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][C][=C][C][=C][Branch2][Branch1][P][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][Branch2][N][C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][=N][Ring2][Ring1][S][C][=Branch1][C][=O][N][Dy][C][=C][Ring2][Ring2][=N] | Cc1ccc(C[C@H](Nc2nc(NCc3ccc4scnc4c3)nc(NC[C@@H]3CCO[C@@H]3c3nc(C4CC4)no3)n2)C(=O)N[Dy])cc1 | [
2,
1759,
439,
1674,
1516,
2048,
1337,
1276,
1762,
1466,
2777,
1424,
1462,
425,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][C][Branch1][C][C][Branch1][Branch1][C][C][C][#N][C][N][C][=N][C][Branch2][Ring1][P][N][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][Branch1][C][Cl][=N][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][O][Cl][=N][Ring2][Ring2][#Branch1] | CC(C)(CCC#N)CNc1nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)nc(Nc2cc(Cl)nc(C(=O)N[Dy])c2Cl)n1 | [
2,
1526,
423,
1332,
448,
420,
2001,
2874,
1353,
1686,
1276,
1302,
1376,
437,
1719,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Branch2][Ring2][P][N][C][=N][C][Branch1][S][N][C][C][Branch1][C][F][Branch1][C][F][C][C][C][C][Ring1][Ring1][=N][C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch1][C][Br][S][Ring1][=Branch2][=N][Ring2][Ring1][=Branch2][=C][Ring2][Ring2][Ring2] | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCC(F)(F)CC3CC3)nc(Nc3nc(C(C)C)c(Br)s3)n2)c1 | [
2,
1673,
1458,
1608,
2884,
1361,
1296,
1277,
1440,
1323,
1751,
2329,
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][=N][C][=C][Ring1][Branch1][C][Branch2][Branch1][=C][C][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][C][=N][N][=C][C][=Branch1][C][=O][NH1][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][=N][C][Branch2][Ring1][#Branch2][N][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][C][N][C][C][C][C][Ring1][Branch1] | Cn1cncc1C(CNc1nc(NCCc2nnc3c(=O)[nH]ccn23)nc(Nc2cc(S(C)(=O)=O)ccc2C(=O)N[Dy])n1)N1CCCC1 | [
2,
420,
1324,
1669,
1306,
1305,
1354,
2273,
2266,
2275,
1786,
2610,
1578,
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][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][P][N][C][C][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][Ring1][Branch1][=N][C][Branch1][=C][N][C][NH1][C][=Branch1][C][=O][N][=C][C][=Ring1][#Branch1][F][=N][Ring2][Ring1][O] | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(NCC2CCOCC23CCCC3)nc(Nc2[nH]c(=O)ncc2F)n1 | [
2,
2668,
1311,
424,
435,
420,
1962,
1377,
1909,
1616,
1399,
1316,
2502,
2080,
1305,
2105,
432,
1356,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 |
[C][C][S][C][C][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][=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] | CCSCCNc1nc(Nc2ccc3ncccc3c2)nc(N2CCN(C(=O)OC(C)(C)C)C2C(=O)N[Dy])n1 | [
2,
1274,
1666,
2005,
2919,
1733,
1439,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1
] | 8 |
[C][#C][C][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][N][C][=N][C][Branch1][P][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=N][C][Branch1][S][N][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][Ring2][Ring1][=N] | C#CC[C@H](CC(=O)N[Dy])Nc1nc(Nc2ncncc2C(=O)OCC)nc(Nc2cccc3cnccc23)n1 | [
2,
1592,
1366,
1281,
1957,
2587,
1862,
1537,
1346,
1308,
1411,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 |
[C][C][=C][C][Branch1][C][Cl][=N][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][=N][C][Branch1][=N][N][C][C][N][C][=C][C][=N][C][Ring1][=Branch1][=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][=C] | Cc1cc(Cl)nc(Cl)c1Nc1nc(NCCn2cccnc2=O)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | [
2,
1763,
2163,
1610,
2795,
1406,
1634,
1962,
1399,
1274,
1372,
1287,
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][O][C][=C][C][=C][C][Branch2][Ring2][S][N][C][=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][C][Branch1][=N][N][C][=C][C][Branch1][C][F][=C][C][=N][Ring1][#Branch1][=N][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][P][F] | COc1cccc(Nc2nc(Nc3ccc(C(=O)N[Dy])c(F)c3)nc(Nc3cc(F)ccn3)n2)c1F | [
2,
1474,
1491,
2114,
1368,
2034,
1851,
1647,
1417,
2456,
432,
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 |
[N][#C][C][=C][C][=C][C][Branch2][Branch1][#Branch1][C][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][N][C][=N][C][Branch1][#Branch2][N][C][C][C][=C][S][C][=Ring1][Branch1][=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][Ring2][Ring1][#Branch2][=C][Ring2][Ring2][Branch2] | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCc3ccsc3)nc(NCc3ccnc(-n4cncn4)c3)n2)c1 | [
2,
424,
438,
1473,
1483,
1674,
1407,
2551,
1682,
1363,
1434,
2890,
1355,
1877,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][O][C][C][C][C][Branch2][Branch1][O][C][C][N][C][=N][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][F][=C][Ring1][O][=N][C][Branch2][Ring1][Ring1][N][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][=C][C][=C][S][Ring1][Branch1][=N][Ring2][Ring1][=C][C][C][Ring2][Ring2][#Branch1] | COC1CCC(CCNc2nc(Nc3ccc(S(C)(=O)=O)c(F)c3)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)CC1 | [
2,
1643,
1274,
1306,
1307,
2714,
2858,
1361,
1634,
1407,
1286,
1530,
1379,
1274,
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][S][C][=N][N][=C][Branch2][Branch1][=C][C][N][C][=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][C][Branch2][Ring1][#Branch1][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][S][S][Ring2][Ring2][#Branch1] | CSc1nnc(CNc2nc(Nc3ccc(Cl)c(C(F)(F)F)c3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)s1 | [
2,
1559,
1757,
1306,
1305,
1624,
2949,
2033,
1284,
451,
1325,
1339,
433,
433,
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@@H1][Branch2][Branch1][Ring1][N][C][=N][C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][=N][C][Branch1][S][N][C][=C][C][=C][C][=N][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][Ring2][Ring1][#C][C][=Branch1][C][=O][N][Dy] | C=CC[C@@H](Nc1nc(NCc2cccc(N3CCOCC3)c2)nc(Nc2ccc3cnccc3c2)n1)C(=O)N[Dy] | [
2,
1604,
1449,
1965,
2210,
2511,
2126,
1675,
1684,
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][Ring1][C][C@H1][Branch2][Branch1][Ring1][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][C][N][C][=N][C][Branch1][C][Br][=C][N][C][=C][N][=C][Ring1][#Branch2][Ring1][Branch1][=N][Ring2][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Dy] | O=C(C[C@H](Nc1nc(NCC(=O)NCCN2CCOCC2)nc(Nc2nc(Br)cn3ccnc23)n1)c1ccc(F)cc1)N[Dy] | [
2,
2668,
2463,
1674,
1449,
1415,
2757,
1829,
2425,
1379,
1286,
1515,
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][=C][C][N][C][=N][C][Branch1][#C][N][C][=C][C][=C][N][=C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][C][Branch1][P][N][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][C][C][Ring1][=Branch2][=N][Ring2][Ring1][#Branch2][=C][C][Branch1][C][Cl][=N][Ring2][Ring2][Ring1] | Cc1cc(CNc2nc(Nc3ccc4ncoc4c3)nc(NC3(C(=O)N[Dy])CCCC3)n2)cc(Cl)n1 | [
2,
1349,
1304,
1305,
2007,
2998,
1689,
1302,
2538,
1355,
1305,
1309,
1490,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[C][C][C][Branch1][C][C][C][Branch2][Branch1][Branch2][N][C][=N][C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N][=N][Ring2][Ring1][P][C][=Branch1][C][=O][N][Dy] | CCC(C)C(Nc1nc(NCc2cccc(N3CCOCC3)c2)nc(Nc2ccc(Cn3ccnc3)cc2)n1)C(=O)N[Dy] | [
2,
1620,
1496,
1965,
2210,
1671,
3004,
1963,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 9 |
[C][N][C][C][Branch2][Branch1][#C][C][C][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][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][C][C][Ring2][Ring2][#Branch2][=O] | CN1CC(CCNc2nc(NCCc3nccc(C4CC4)n3)nc(Nc3c(OC(F)(F)F)cccc3C(=O)N[Dy])n2)CC1=O | [
2,
420,
1285,
1306,
1694,
2419,
2126,
2063,
1918,
1656,
1318,
1388,
2699,
1286,
1419,
1290,
1322,
1313,
2471,
430,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 |
[C][O][C][=N][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=N][C][Branch1][P][N][C][C][Branch1][C][C][Branch1][C][O][C][C][=C][S][C][=Ring1][Branch1][=N][C][Branch2][Ring1][Branch2][N][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][C@H1][Ring1][O][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#C] | COc1nc(Br)ccc1Nc1nc(NCC(C)(O)c2ccsc2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | [
2,
2311,
2284,
1492,
1288,
1284,
1456,
1682,
1466,
1434,
2566,
1325,
1674,
1419,
1339,
438,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][C][Branch1][C][Br][=C][C][Branch2][Ring2][Branch1][N][C][=N][C][Branch1][O][N][C][C][O][C][C][Branch1][C][F][F][=N][C][Branch1][=N][N][C][C][=C][N][=C][Branch1][C][Cl][S][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][=C] | O=C(N[Dy])c1cc(Br)cc(Nc2nc(NCCOCC(F)F)nc(NCc3cnc(Cl)s3)n2)c1 | [
2,
2668,
1311,
424,
435,
1293,
1323,
1305,
2041,
2628,
1350,
1409,
1615,
2340,
1784,
1551,
421,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][C][=C][C][Branch2][Branch1][Branch1][N][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][=C][C][=C][Branch1][=N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][=N][C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][N][=C][Ring1][#Branch1][Cl][=N][Ring2][Ring1][#C][=C][Ring2][Ring2][=Branch1] | O=C(N[Dy])c1cccc(Nc2nc(NCc3ccc(-c4c[nH]c(=O)[nH]c4=O)cc3)nc(Nc3cc(Cl)cnc3Cl)n2)c1 | [
2,
2668,
1311,
424,
435,
1473,
1493,
2116,
1433,
2277,
1753,
1765,
2491,
1658,
2050,
426,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[C][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][#Branch2][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][=N][C][Branch1][#C][N][C][C][=C][C][=N][C][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][=N][Ring2][Ring1][=N] | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCCc2nc3c(C)cccc3o2)nc(Nc2ccc3nccn3c2)n1 | [
2,
1858,
1354,
1906,
1707,
1973,
2621,
2317,
2178,
1411,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 11 |
[C][O][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][N][C][=N][C][Branch1][S][N][C][C][C][N][C][C][N][C][=Branch1][C][=O][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][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][S] | COc1nc(C)ccc1CNc1nc(NCCCN2CCNC(=O)C2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | [
2,
1330,
1792,
1752,
1685,
2920,
1466,
1634,
1407,
1357,
1515,
1424,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 13 |
[C][C@@][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][C][N][Ring1][=Branch2][C][=N][C][Branch2][Ring1][C][N][C][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][C][Branch1][#C][N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring2][Ring1][O] | C[C@@]1(C(=O)N[Dy])CCCN1c1nc(Nc2noc3ccc(F)cc23)nc(Nc2ncnc3[nH]cnc23)n1 | [
2,
2096,
1371,
1324,
2235,
2503,
2104,
1637,
1356,
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][Branch1][Branch1][C][C][C][N][N][C][=N][C][Branch2][Ring1][Branch1][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][Branch1][#C][N][C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Ring1][Branch2][=N][Ring2][Ring1][N] | N=C(CCCN)Nc1nc(NCCCNC(=O)c2ccc(F)cc2)nc(N2CC(C(=O)N[Dy])C2)n1 | [
2,
1315,
423,
1332,
424,
1416,
1331,
1787,
1515,
1968,
1368,
1329,
1480,
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][=N][O][N][=C][Ring1][Branch1][N][C][=N][C][Branch1][P][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Br][=N][C][Branch2][Ring1][#Branch2][N][C@@H1][Branch1][S][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][P] | CCOC(=O)c1nonc1Nc1nc(Nc2cc(F)c(F)cc2Br)nc(N[C@@H](CCC(=O)OC2CCCCC2)C(=O)N[Dy])n1 | [
2,
2205,
1523,
2015,
1366,
1317,
2764,
1512,
1697,
1678,
2587,
1399,
1372,
1287,
1439,
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][C][=C][C][=C][Branch2][Branch1][=Branch1][C][N][C][=N][C][Branch1][S][N][C][C][C][C][C][N][C][=C][N][=C][Ring1][Branch1][Ring1][=Branch2][=N][C][Branch2][Ring1][#Branch1][N][C@@H1][Branch1][N][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][P][O][Ring2][Ring2][Branch2] | CSc1ccc(CNc2nc(NCC3CCCn4ccnc43)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)o1 | [
2,
2626,
1286,
2260,
1340,
1540,
1318,
1321,
2333,
1408,
1697,
2742,
445,
421,
1405,
1335,
1439,
429,
2195,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 |
[O][=C][Branch1][Ring1][N][Dy][C@H1][C][C][C][C@@H1][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][Branch1][#C][N][C][C][=C][C][=N][C][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][=N][Ring2][Ring1][#C] | O=C(N[Dy])[C@H]1CCC[C@@H]1Nc1nc(NCC2CC(=O)N(Cc3ccccc3)C2)nc(Nc2ccc3nccn3c2)n1 | [
2,
2668,
1311,
424,
435,
441,
1313,
440,
1316,
1502,
2751,
2621,
2317,
2178,
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][C][Branch1][C][C][Branch2][Branch1][O][C][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=C][Ring1][O][=N][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][C][Ring1][#Branch2][=C][Ring1][=C][=N][Ring2][Ring1][P][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | CC(C)(CNc1nc(Nc2ccc3cc(Br)ccc3c2)nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)n1)C(=O)N1CCCC1 | [
2,
1526,
2466,
1820,
2177,
1892,
1376,
2675,
1275,
1532,
1344,
1791,
1439,
420,
2014,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][O][C][=C][C][=C][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][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][=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][#C] | COc1cccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(N3CCCC3=O)cc2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1 | [
2,
1702,
1770,
1326,
2017,
1594,
1408,
2949,
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 |