SELFIES
stringlengths 149
675
| molecule_smiles
stringlengths 38
142
| input_ids
sequencelengths 7
48
| token_type_ids
sequencelengths 7
48
| special_tokens_mask
sequencelengths 7
48
| attention_mask
sequencelengths 7
48
| length
int64 7
48
|
|---|---|---|---|---|---|---|
[C][C][=C][C][=C][Branch2][=Branch1][#C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch2][Branch1][=Branch2][O][C][C][N][C][=N][C][Branch2][Ring1][C][N][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch2][Ring1][Branch1][N][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][P][=N][Ring2][Ring2][#C][C][=C][Ring2][Branch1][Branch1] | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(NCCC(=O)NCc4ccccc4)nc(NC(CCc4ccccc4)C(=O)N[Dy])n3)n2)cc1 | [
2,
2314,
438,
1293,
1468,
1276,
1510,
1307,
2479,
1755,
1406,
1453,
1307,
2112,
1287,
1439,
1322,
438,
1275,
427,
423,
423,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
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][O][C][=C][C][=C][Branch2][Branch1][#C][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][#Branch2][N][C][=N][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][S][Ring1][=C][=N][Ring2][Ring2][C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring2][Ring2][=N] | COc1ccc(Nc2nc(NCc3ccc4c(c3)CC(=O)N4C)nc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)n2)c(C(=O)N[Dy])c1 | [
2,
1655,
438,
1454,
1563,
2110,
1896,
2086,
1512,
1340,
1473,
1448,
1479,
1560,
2045,
2527,
1426,
425,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 |
[C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=N][C][Branch1][#C][N][C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][Cl][=N][C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][#C] | C=C(C)C(=O)NCCNc1nc(NCc2ccc(C)nc2Cl)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | [
2,
2401,
1464,
2565,
2544,
1466,
1518,
1407,
1357,
1515,
1394,
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][Branch1][Ring1][O][C][C][Branch2][Ring2][N][N][C][=N][C][Branch1][#Branch2][N][C][C][C][=C][O][N][=Ring1][Branch1][=N][C][Branch2][Ring1][Ring2][N][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][N][=C][Ring1][#Branch2][O][C][=N][Ring2][Ring1][#Branch2][=C][Ring2][Ring2][Ring1] | COc1ccc(OC)c(Nc2nc(NCc3ccon3)nc(Nc3c(C(=O)N[Dy])ccnc3OC)n2)c1 | [
2,
1334,
1360,
1549,
2551,
2331,
2142,
1355,
2411,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 |
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch2][Ring2][N][N][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][=N][C][Branch1][P][N][C@@H1][Branch1][#Branch1][C][C][C][N][=N+1][=N-1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][O][=N][Ring2][Ring1][P] | Cc1ccccc1-c1csc(Nc2nc(NCc3ccc(F)nc3)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)n1 | [
2,
1755,
1275,
1337,
1549,
1916,
2344,
1378,
1518,
1297,
1715,
458,
462,
1339,
429,
1439,
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][Ring2][#Branch2][N][C][=N][C][Branch1][S][N][C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][O][C][=N][C][Branch1][=N][N][C][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][N][Dy] | C=CC[C@H](Nc1nc(NCc2ccc(C)nc2OC)nc(NC[C@@H]2CCC(=O)N2)n1)C(=O)N[Dy] | [
2,
1801,
436,
2048,
1288,
2680,
1409,
2763,
1541,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 |
[C][C][=C][N][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch2][=N][C][Branch2][Ring1][#Branch2][N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][C][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][P] | Cc1cnc(Cl)cc1Nc1nc(NCC2CCN(CC(F)F)CC2)nc(Nc2cc(C(=O)N[Dy])ccc2C(F)(F)F)n1 | [
2,
2143,
1470,
1359,
2242,
1907,
1350,
2232,
1512,
1317,
1584,
1437,
1439,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][#C][N][C][C][=C][C][Branch1][C][C][=C][N][=C][Ring1][#Branch1][F][=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][Ring1][#C] | COc1ncccc1Nc1nc(NCc2cc(C)cnc2F)nc(Nc2cc(S(C)(=O)=O)ccc2C(=O)N[Dy])n1 | [
2,
1681,
1405,
2584,
1425,
1446,
432,
1922,
438,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 |
[C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=N][C][Branch1][=Branch1][N][C][/C][=C][/Br][=N][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=C] | CC(C)(C#N)c1ccc(Nc2nc(NC/C=C/Br)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)cc1 | [
2,
1526,
1420,
1286,
1772,
1296,
2748,
1361,
1518,
1302,
1399,
2058,
1447,
1720,
421,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Branch2][Ring1][Ring2][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][=N][Ring2][Ring1][O] | O=C(N[Dy])c1c(F)cccc1Nc1nc(NCc2cccnc2)nc(NCc2nc(-c3ccncc3)no2)n1 | [
2,
2668,
1311,
424,
435,
1567,
1525,
1429,
1764,
2580,
1572,
1558,
1523,
1419,
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][Branch2][Ring2][=N][N][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][O][=N][C][Branch1][#Branch2][N][C][=C][C][=N][N][Ring1][Branch1][C][=N][Ring2][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][S][O] | Cc1cc(Nc2nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)nc(Nc3ccnn3C)n2)ccc1O | [
2,
1349,
1542,
1416,
1686,
1579,
1636,
1317,
1808,
1375,
421,
1720,
433,
429,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][O][C][=N][C][=C][Branch2][Branch1][C][N][C][=N][C][Branch1][S][N][C][C][Branch1][Ring1][O][C][C][C][C][C][O][C][Ring1][=Branch1][=N][C][Branch2][Ring1][Ring2][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=C][C][=C][Ring2][Ring2][Branch1][C][Branch1][C][F][Branch1][C][F][F] | COc1ncc(Nc2nc(NCC(OC)C3CCCOC3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cc1C(F)(F)F | [
2,
1330,
1433,
1481,
1608,
1360,
1313,
1834,
1363,
1279,
2208,
1287,
1379,
1327,
1284,
1661,
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][=N][N][=C][Branch2][=Branch1][Ring2][C@H1][C][C@H1][Branch2][Branch1][=Branch1][C][N][C][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][C][=C][Ring1][O][C][=Branch1][C][=O][N][Dy][=N][C][Branch1][=C][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=N][Ring2][Ring1][#C][C@H1][Branch1][C][O][C][Ring2][Ring2][#Branch1][NH1][Ring2][Ring2][N] | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(Nc4cc(-n5cccn5)ccc4C(=O)N[Dy])nc(Nc4ncc(Cl)cc4Cl)n3)[C@H](O)C2)[nH]1 | [
2,
1274,
1332,
1757,
2196,
2637,
2260,
1598,
1317,
1345,
1317,
1577,
421,
1398,
1290,
2060,
1869,
1394,
441,
1488,
2111,
442,
1300,
424,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 25 |
[C][O][C][C][=C][C][=C][Branch2][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring2][C][N][C][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][=C][Ring1][O][C][=C][Ring1][S][C][=Branch1][C][=O][N][Dy][C][Ring2][Ring1][#Branch2][NH1][N][=C][Ring2][Ring1][P][C][=Ring2][Ring2][Branch1] | COc1ccc2c(C(=O)N3CCC[C@@H](n4cc(-c5ccc(OCC(C)C)cc5)cc4C(=O)N[Dy])C3)[nH]nc2c1 | [
2,
2361,
1275,
2113,
1280,
1313,
440,
1304,
420,
1318,
1283,
1357,
1345,
1307,
1288,
1274,
1376,
1291,
2176,
420,
427,
1344,
442,
1315,
2486,
420,
1847,
423,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 29 |
[C][O][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][N][C][=N][C][Branch1][S][N][C][=C][C][Branch1][C][Cl][=N][C][Branch1][C][Cl][=N][Ring1][Branch2][=N][C][Branch2][Ring1][=C][N][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][O][C][C][=Branch1][C][=O][N][Dy][=C][Ring1][N][=C][S][Ring1][P][=N][Ring2][Ring1][P] | COC(=O)c1occc1Nc1nc(Nc2cc(Cl)nc(Cl)n2)nc(Nc2nc(-c3cccc(OCC(=O)N[Dy])c3)cs2)n1 | [
2,
1365,
1423,
1402,
1340,
2961,
1606,
1359,
1473,
1326,
2645,
1295,
1315,
433,
2057,
1439,
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][S][N][C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=N] | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCc2ccc3[nH]ccc3c2)nc(Nc2ccc(C)cc2C(=O)N[Dy])n1 | [
2,
1994,
1923,
2048,
1842,
1762,
2129,
425,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 9 |
[C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch2][Ring2][N][N][C][=N][C][Branch1][=C][N][C][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][C][Branch1][P][N][C@H1][C][C][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Ring1][=Branch2][=N][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][S] | CC(C)(C#N)c1ccc(Nc2nc(NCc3cncc(F)c3)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)cc1 | [
2,
1526,
1420,
1286,
1549,
1358,
2761,
1378,
1634,
1274,
440,
1368,
1343,
1375,
1720,
433,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[C][C][=C][C][Branch2][Branch1][=N][N][C][=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][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][Ring2][C][=C][C][=N][Ring2][Ring2][=Branch2] | Cc1cc(Nc2nc(NCc3cc(Br)cc4cccnc34)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)ccn1 | [
2,
1349,
1861,
1971,
1469,
1286,
1321,
1665,
1512,
1634,
423,
433,
1357,
1501,
1771,
1290,
1322,
1293,
2011,
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][O][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][C][Branch2][Ring1][=Branch2][N][C@@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=N][Ring2][Ring1][S] | CCON(CC)C(=O)CNc1nc(Nc2nc3ccccc3s2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(C#N)c2)n1 | [
2,
1475,
424,
1311,
1313,
1691,
1364,
1936,
1751,
1484,
1518,
1407,
2270,
1420,
1389,
1424,
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][O][N][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=N][=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][Ring2][C][=C][C][=N][Ring2][Ring2][=Branch2] | Cc1cc(Nc2nc(Nc3cccc(CN4CCCCC4)c3)nc(Nc3cccc([N+](=O)[O-])c3C(=O)N[Dy])n2)ccn1 | [
2,
1349,
1704,
2669,
1722,
1540,
1308,
1641,
1408,
1342,
1448,
1479,
1290,
1322,
1293,
2011,
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][O][C][C][C][N][C][=N][C][Branch1][P][N][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring2][Ring1] | COCOCCCNc1nc(NCCCCOc2ccccc2OC)nc(Nc2ccc(C(=O)N[Dy])cc2C(F)(F)F)n1 | [
2,
1330,
1925,
1909,
2077,
1294,
1512,
1303,
1593,
1437,
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 |
[O][=C][Branch1][C][O][C][=C][C][Branch2][Branch1][Branch1][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][=O][=N][Ring2][Ring1][=C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring2][Ring2][=Branch2] | O=C(O)c1cc(Nc2nc(Nc3ccc(-n4cccc4)cc3)nc(Nc3ccc4c(c3)CCCC4=O)n2)cc(C(=O)N[Dy])c1 | [
2,
2668,
1511,
1293,
1493,
2640,
1303,
1316,
1398,
2674,
2895,
1379,
1305,
1426,
434,
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][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][=N][N][C][C][Branch1][C][F][C][C][O][C][Ring1][=Branch1][=N][C][Branch1][=C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#Branch1] | CCOC(=O)c1ncccc1Nc1nc(NCC2(F)CCOC2)nc(N2CCCC2C(=O)N[Dy])n1 | [
2,
2205,
425,
1405,
1610,
2932,
2569,
1463,
1287,
1447,
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][Branch2][Branch1][Branch2][C][C][Branch2][Ring2][O][C][N][C][=N][C][Branch1][=N][N][C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Branch1][S][N][C][=C][C][Branch1][C][Cl][=N][C][Branch1][C][Cl][=N][Ring1][Branch2][=N][Ring2][Ring1][=Branch2][C][C][C][C][C][Ring2][Ring1][P][N][Dy] | O=C(CC1(CNc2nc(NCCOc3cccnc3)nc(Nc3cc(Cl)nc(Cl)n3)n2)CCCCC1)N[Dy] | [
2,
2668,
1496,
1274,
1304,
1294,
1610,
1495,
1414,
1386,
2961,
1375,
1547,
2486,
424,
435,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[C][O][C][=C][C][=C][Branch2][Ring2][P][N][C][=N][C][Branch1][#Branch2][N][C][C@@H1][C][C][C][O][Ring1][Branch1][=N][C][Branch2][Ring1][=Branch2][N][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][N][F][=N][Ring2][Ring1][O][C][=N][Ring2][Ring2][C] | COc1ccc(Nc2nc(NC[C@@H]3CCCO3)nc(Nc3c(C(=O)N[Dy])cc(Cl)c(Br)c3F)n2)cn1 | [
2,
1334,
1458,
1445,
1498,
1845,
1316,
1484,
1318,
1302,
1275,
1501,
1323,
1472,
432,
1811,
1597,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 |
[O][=C][Branch2][Branch1][#C][C][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=N][C][Branch1][#C][N][C][C][Branch1][Branch1][O][C][C][O][C][C][C][Ring1][Branch2][=N][C][Branch2][Ring1][C][N][C][=N][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][Ring2][Ring1][O][N][Dy] | O=C(C[C@@H](Cc1ccc(F)cc1)Nc1nc(NCC2(OCCO)CCC2)nc(Nc2n[nH]c3cc(Cl)ccc23)n1)N[Dy] | [
2,
2668,
1306,
1336,
440,
423,
2029,
1515,
1489,
423,
2233,
1688,
2508,
2342,
1356,
424,
435,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 |
[O][=C][Branch2][Branch1][N][N][C][=C][C][=C][Branch2][Ring2][#C][C][N][C][=N][C][Branch1][=N][N][C][=C][N][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=N][C][Branch2][Ring1][Ring1][N][C][=C][Branch1][C][I][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring2][C][C][=C][C][=C][O][Ring1][Branch1] | O=C(Nc1ccc(CNc2nc(Nc3cnc(Cl)cn3)nc(Nc3c(I)cccc3C(=O)N[Dy])n2)cc1)c1ccco1 | [
2,
2668,
1789,
1303,
2550,
1374,
2805,
1361,
1318,
1284,
451,
1525,
1339,
436,
1327,
1357,
1639,
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][Branch2][Ring2][P][N][C][=N][C][Branch1][O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=N][O][N][=Ring2][Ring2][Ring1] | Cc1cc(Nc2nc(Nc3cccnc3C)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)on1 | [
2,
1274,
1275,
1458,
1429,
1303,
1816,
1466,
1697,
421,
1357,
1869,
1339,
1523,
424,
450,
1413,
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][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][N][C][=N][C][Branch1][#C][N][C][C][C][N][C][C][N][Ring1][=Branch1][C][C][Ring1][=Branch1][=N][C][Branch1][=C][N][C][C][Branch1][Ring1][C][O][C][C][O][C][Ring1][#Branch1][=N][Ring2][Ring1][=Branch2] | O=C(N[Dy])c1cc2ccccc2cc1Nc1nc(NCC2CN3CCN2CC3)nc(NCC2(CO)CCOC2)n1 | [
2,
2668,
1311,
424,
435,
1286,
1405,
1346,
1958,
1285,
1917,
2058,
1944,
1980,
2271,
1375,
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][=C][C][Branch2][Ring2][Ring1][N][C][=N][C][Branch1][O][N][C][C][C][=C][C][=N][O][Ring1][Branch1][=N][C][Branch1][O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][=N][C][=Branch1][C][=O][N][Dy] | COc1cccc(Nc2nc(NCCc3ccno3)nc(Nc3cnccc3C)n2)c1C(=O)N[Dy] | [
2,
1474,
2186,
1775,
2917,
1476,
1428,
1452,
1784,
1551,
1276,
1287,
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][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][Branch1][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][Ring2][Ring1][#Branch2] | O=C(N[Dy])c1ccc([N+](=O)[O-])cc1Nc1nc(NCC2CCCC2)nc(Nc2ccc(N3CCOCC3)cc2)n1 | [
2,
2668,
1311,
424,
435,
1286,
1448,
1568,
1445,
2265,
1671,
3023,
1355,
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][S][C][=C][Ring1][Branch1][C][N][C][=N][C][Branch1][P][N][C][=N][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][S][Ring1][=Branch2][=N][C][Branch1][O][N][C][=N][C][=N][C][=C][Ring1][=Branch1][Br][=N][Ring2][Ring1][Branch2] | Cc1cscc1CNc1nc(Nc2ncc(C(=O)N[Dy])s2)nc(Nc2ncncc2Br)n1 | [
2,
1319,
2158,
1366,
1401,
1302,
1751,
1476,
2240,
443,
1403,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 |
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][Branch2][Ring2][=N][N][C][=N][C][Branch1][O][N][C][C][C][C][C][O][C][Ring1][=Branch1][=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@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Ring2][Ring2][Ring1] | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(NCC3CCCOC3)nc(Nc3cc(Cl)c([N+](=O)[O-])cn3)n2)[C@H](C(=O)N[Dy])C1 | [
2,
2075,
1542,
2437,
1834,
1363,
1614,
2353,
1375,
2076,
1995,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 |
[C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=N][C][Branch2][Ring1][C][N][C][C][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][O][Ring1][=Branch2][=N][C][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] | COc1cc(Br)ccc1Nc1nc(NCC2CC(CC(N)=O)CO2)nc(Nc2ccc(C(=O)N[Dy])cc2Cl)n1 | [
2,
1423,
2284,
2542,
2410,
2231,
1544,
1593,
437,
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][C][Branch2][Branch1][O][C][N][C][=N][C][Branch1][P][N][C][C][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][Ring1][Branch1][=N][C][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][C][C][N][C][=C][C][=N][Ring1][Branch1] | CC(CNc1nc(NCC2CCOCC23CCCC3)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1)Cn1cccn1 | [
2,
1274,
2466,
1909,
1616,
1399,
1316,
1656,
1518,
1407,
1357,
1501,
1771,
2527,
1317,
1577,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[N][#C][C][=C][C][=N][C][Branch2][Ring2][#C][N][C][=N][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][O][=C][Ring2][Ring2][C] | N#Cc1ccnc(Nc2nc(Nc3ccc(Cl)cc3F)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)c1 | [
2,
424,
438,
1293,
1276,
1500,
1912,
2241,
1544,
1284,
451,
1325,
1339,
429,
2494,
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][Cl][C][N][C][=N][C][Branch1][=Branch2][N][C][=N][C][=C][O][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][#Branch2] | C=C(Cl)CNc1nc(Nc2ncco2)nc(N2Cc3ccccc3C[C@@H]2C(=O)N[Dy])n1 | [
2,
1275,
1501,
1599,
2800,
1406,
1941,
440,
1344,
1339,
436,
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][N][C][=Branch1][C][=O][C][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][Branch2][N][C@@H1][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][Ring1] | COCCNC(=O)CNc1nc(NCc2cccc(N3CCOCC3)c2)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | [
2,
1643,
1576,
1965,
2210,
1466,
1697,
421,
1357,
1869,
2585,
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][Branch2][Ring2][=C][N][C][=N][C][Branch1][=N][N][C][C][=C][N][=C][Branch1][C][Cl][S][Ring1][=Branch1][=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][#Branch2][C][C][C][Ring2][Ring1][#C] | O=C(N[Dy])C1(Nc2nc(NCc3cnc(Cl)s3)nc(NCc3nnc4c(=O)[nH]ccn34)n2)CCC1 | [
2,
2668,
1311,
424,
435,
420,
1514,
2608,
2340,
1361,
1370,
2846,
1355,
1313,
1413,
438,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Branch1][=N][N][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=C][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][C][Br][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][O][=N][Ring2][Ring2][C][=C][S][Ring2][Ring2][Branch2] | COC(=O)c1cc(Nc2nc(NCc3ccc(Oc4cccnc4)c(F)c3)nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)n2)cs1 | [
2,
1621,
1861,
1598,
1367,
1388,
1495,
1816,
1301,
1791,
1937,
1323,
1579,
1322,
1275,
433,
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 |
[C][O][C][=C][N][=C][C][Branch2][Branch1][Branch1][N][C][=N][C][Branch1][S][N][C][C][=N][C][=C][N][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][C][Branch2][Ring1][#Branch1][N][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][#C][=C][Ring2][Ring2][=Branch1] | COc1cncc(Nc2nc(NCc3nc4cnccc4s3)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)c1 | [
2,
2630,
1493,
1827,
2404,
1751,
2028,
2050,
426,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 |
[C][C][Branch1][C][C][C][C][Branch2][Branch1][#Branch1][C][C][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][C][I][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=C][C][=Branch1][C][=O][N][Ring2][Ring2][Branch2] | CC1(C)CC(CCNc2nc(Nc3ccc4c(c3)OCCCO4)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)C(=O)N1 | [
2,
1890,
1483,
1274,
1359,
1664,
1307,
2257,
1766,
1284,
451,
421,
1325,
1339,
1305,
1280,
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 |
[O][=C][Branch1][Ring1][N][Dy][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch2][Ring1][C][N][C][C][N][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][=N][C][Branch1][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][=N][Ring2][Ring1][=C] | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(NCCn2cnc3ccsc3c2=O)nc(NCc2cccc3c2OCO3)n1 | [
2,
2668,
1311,
424,
435,
420,
1962,
1377,
1415,
1324,
1319,
1992,
2258,
1386,
2902,
1379,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][C][=C][Branch2][Ring2][N][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch1][O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][P][Cl] | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccncc3C(F)(F)F)nc(Nc3ccncc3Cl)n2)cc1Cl | [
2,
2668,
1311,
424,
435,
1286,
1549,
1359,
2982,
1476,
2889,
1355,
2619,
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][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Branch1][Ring2][N][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][C][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][=N][=N][Ring2][Ring2][Ring2] | CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC(F)F)cc3)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)n1 | [
2,
1896,
1473,
1459,
2474,
2911,
2010,
1411,
1536,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 |
[C][C][=C][C][Branch2][Branch1][Ring2][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][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#C][=C][Branch1][C][C][S][Ring2][Ring2][#Branch1] | Cc1cc(CNc2nc(Nc3ccc4ncccc4c3)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)c(C)s1 | [
2,
1349,
2395,
2005,
2919,
1406,
1941,
441,
1344,
1339,
438,
2695,
2111,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Branch1][Ring2][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][O][Ring1][#Branch1][=N][C][Branch2][Ring1][C][N][C@H1][C][C][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][Ring1][#Branch2][=N][Ring2][Ring1][=N][C][=N][Ring2][Ring2][Ring2] | CCOC(=O)c1cnc(Nc2nc(Nc3cccc4ccc(C)nc34)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cn1 | [
2,
1994,
1459,
1820,
1286,
1288,
1321,
1815,
1371,
1634,
2460,
1302,
2232,
1460,
1536,
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][C][C][C][Branch2][Ring2][#C][C][N][C][=N][C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#Branch2][=N][Ring2][Ring2][Ring1] | Cc1ccc(C)c(CNc2nc(NCc3cccs3)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)n1 | [
2,
1357,
1332,
2550,
1445,
1367,
1530,
1773,
1982,
1339,
436,
1490,
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][NH1][N][=C][Ring1][Branch1][N][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][Branch1][Branch1][O][C][C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][O][=N][C][Branch1][#C][N][C][C][C][C@@H1][Ring1][Branch1][C][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=N] | COC(=O)c1c[nH]nc1Nc1nc(NCC2(OCCO)CCS(=O)(=O)C2)nc(N2CCC[C@@H]2CC(=O)N[Dy])n1 | [
2,
2408,
2631,
1454,
2916,
1383,
1331,
440,
1528,
1287,
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 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][=N][C][Branch2][Ring1][C][N][C][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][F][=N][C][Branch1][=Branch2][N][C][C][=N][NH1][C][=Ring1][Branch1][=N][Ring2][Ring1][#Branch1][C][Branch1][C][O][=C][Ring2][Ring1][#C] | O=C(N[Dy])c1ccc(Nc2nc(NCc3cc(F)c(Cl)cc3F)nc(Nc3cn[nH]c3)n2)c(O)c1 | [
2,
2668,
1311,
424,
435,
1286,
1626,
2431,
2461,
2454,
1572,
1370,
1373,
1402,
1447,
420,
1511,
1551,
438,
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][Branch2][Branch1][Branch2][C][=C][N][=C][Branch2][Ring2][Ring2][N][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C][C][C][Ring2][Ring1][Branch1][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring2][Ring1][#C][C][=N][Ring2][Ring2][Branch1] | COc1ccc(-c2cnc(N3CCCN(C(=O)c4c(-c5ccccc5)noc4C)CC3)c(C(=O)N[Dy])c2)cn1 | [
2,
2703,
1537,
1864,
1331,
424,
1283,
431,
1499,
1274,
1619,
2409,
444,
1925,
1413,
1284,
1302,
1551,
1336,
1652,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 |
[O][=C][C][C][C][Branch2][Branch1][P][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][S][N][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][I][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][#C][I][=N][Ring2][Ring2][Ring2][C][C][Ring2][Ring2][O] | O=C1CCC(Nc2nc(NCC(=O)NCCN3CCOCC3)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)CC1 | [
2,
2668,
1313,
2091,
1415,
2757,
2451,
1318,
1284,
451,
420,
1497,
1278,
2668,
1284,
451,
2090,
1295,
438,
451,
1536,
1274,
1300,
429,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 25 |
[C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][C][=C][Ring1][O][=N][C][Branch2][Ring1][Branch1][N][C][Branch1][O][C][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=C] | COC(=O)c1sccc1Nc1nc(Nc2ccc(-c3cnco3)cc2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | [
2,
2035,
1932,
1402,
2640,
2756,
1746,
1379,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 9 |
[C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=N][C][Branch2][Ring1][#Branch1][N][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][#Branch2][=N][Ring2][Ring1][P] | Cc1ccncc1Nc1nc(NCCCCN2C(=O)c3ccccc3C2=O)nc(Nc2cccc(C(=O)N[Dy])c2)n1 | [
2,
2191,
2406,
2835,
1371,
1342,
1302,
1369,
1439,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 |
[C][C][=C][Branch1][C][Br][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][O][N][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][=O][=N][C][Branch1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][NH1][Ring1][Branch1][=N][Ring2][Ring1][=N] | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc3c(c2)COC3=O)nc(Nc2ccccc2-c2nnn[nH]2)n1 | [
2,
1889,
2487,
2718,
1378,
2786,
1411,
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][O][C][=C][C][Branch2][Ring2][O][N][C][=N][C][Branch1][#C][N][C][C][Branch1][Ring1][S][C][C][C][O][C][C][Ring1][Branch2][=N][C][Branch1][#C][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][Cl][=N][Ring2][Ring1][#Branch2][=C][Branch1][C][Cl][C][=C][Ring2][Ring2][C][C][=Branch1][C][=O][N][Dy] | CCOc1cc(Nc2nc(NCC3(SC)CCOCC3)nc(Nc3ccc(OC)cc3Cl)n2)c(Cl)cc1C(=O)N[Dy] | [
2,
1561,
1543,
1489,
1311,
1678,
1307,
1329,
1659,
1645,
437,
1355,
1832,
1335,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][C][C][=C][C][=C][C][Branch2][Branch1][#Branch2][N][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][C][Ring1][Branch2][=N][C][Branch2][Ring1][=Branch1][N][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][Cl][N][=C][Ring1][O][Cl][=N][Ring2][Ring1][#C][=C][Ring2][Ring2][=Branch1][C][=Branch1][C][=O][N][Dy] | CCc1cccc(Nc2nc(Nc3ccc4c(c3)C(O)CCC4)nc(Nc3c(C(=O)OC)cc(Cl)nc3Cl)n2)c1C(=O)N[Dy] | [
2,
1617,
1538,
1416,
1736,
2823,
1418,
1609,
1456,
1309,
2548,
437,
2050,
1668,
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][S][C][=C][C][=C][Branch2][Ring2][=C][C][N][C][=N][C][Branch1][P][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][S][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][O][Ring2][Ring1][P] | CSc1ccc(CNc2nc(NCC(O)c3ccc(Cl)s3)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)o1 | [
2,
2626,
1286,
1304,
1305,
1492,
1284,
1495,
2340,
1383,
1634,
1313,
440,
1463,
1287,
1355,
429,
2486,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 |
[O][=C][Branch1][Ring1][N][Dy][C@@H1][Branch2][Ring2][O][N][C][=N][C][Branch1][P][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][O][C][C][Ring1][#Branch1][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch2][C][C][=C][S][C][=Ring1][Branch1] | O=C(N[Dy])[C@@H](Nc1nc(NCc2nnc3n2CCOCC3)nc(Nc2ccc(Cl)nc2)n1)c1ccsc1 | [
2,
2668,
1311,
424,
435,
440,
1543,
1366,
3006,
2303,
1885,
1355,
2549,
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][=C][Ring1][Branch1][N][C][=N][C][Branch1][=N][N][C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][=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][S] | Cn1ccnc1Nc1nc(NCCOc2cccnc2)nc(N2CCN(C(=O)OC(C)(C)C)C2C(=O)N[Dy])n1 | [
2,
420,
2650,
1610,
1495,
1414,
1733,
1424,
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 |
[O][=C][Branch2][Branch1][#Branch1][C][C][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][O][C][C][Ring1][#Branch1][=N][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C(CCNc1nc(NCCc2nc3c(s2)COCC3)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1)NCc1ccccc1 | [
2,
2668,
1483,
1274,
1359,
2815,
1361,
1518,
1326,
1319,
1337,
425,
1463,
1287,
1379,
2156,
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][=N][O][N][=C][Ring1][Branch1][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][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][Ring2][C] | CCOC(=O)c1nonc1Nc1nc(NCC2(Cc3ccccc3)CC2)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | [
2,
2205,
1523,
2015,
1706,
2784,
1656,
1634,
1407,
1473,
1448,
1479,
1597,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][C][=C][Branch2][Branch1][O][C][=C][S][C][Branch2][Ring2][S][N][C][=N][C][Branch1][#C][N][C][C][=C][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][=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][Ring2][Ring2][C][C][=C][Ring2][Ring2][Branch2] | O=C(N[Dy])c1ccc(-c2csc(Nc3nc(Nc4ccc5nsnc5c4)nc(Nc4cc(N5CCCC5)ccn4)n3)n2)cc1 | [
2,
2668,
1311,
424,
435,
1286,
1704,
1275,
1337,
1491,
2584,
2747,
1766,
2238,
1305,
2145,
1480,
1322,
1319,
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 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][C][Branch1][C][Br][=C][Branch1][C][F][C][=C][Ring1][Branch2][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][C][Ring1][Branch2][=N][C][Branch1][Branch2][N][C][C][O][C][Ring1][Ring2][=N][Ring2][Ring1][#Branch1] | O=C(N[Dy])c1cc(Br)c(F)cc1Nc1nc(NCc2nc3c(s2)CCCCC3)nc(NC2COC2)n1 | [
2,
2668,
1311,
424,
435,
1293,
1469,
1301,
1362,
1359,
1612,
1953,
2339,
1833,
2379,
1557,
1447,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 |
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][Branch2][Ring2][P][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][C][C][C][C][Ring1][Branch1][N][S][Branch1][C][C][=Branch1][C][=O][=O][=N][C][Branch1][S][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][Ring2][Ring1][=N][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Ring2][Ring2][#Branch1] | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(NCC3CCCC3NS(C)(=O)=O)nc(Nc3cccc4ncccc34)n2)[C@H](C(=O)N[Dy])C1 | [
2,
2075,
1458,
1359,
2265,
1977,
2511,
2848,
1411,
2076,
2111,
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][O][C][=C][C][=C][C][Branch2][Branch1][C][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][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][C][Branch1][C][F][=C][Ring1][O][O][C][=N][Ring2][Ring1][O][=C][Ring2][Ring2][Ring1] | C#CCOc1cccc(CNc2nc(Nc3nnc(C)o3)nc(Nc3c(C(=O)N[Dy])ccc(F)c3OC)n2)c1 | [
2,
2701,
2113,
1565,
1758,
2603,
2131,
1823,
422,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 |
[C][C][=C][C][Branch1][C][Br][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][O][N][C][=N][C][Branch1][N][N][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1][=N][C][Branch2][Ring1][=Branch1][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][S][Ring1][N][=N][Ring2][Ring1][#Branch2] | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(Nc2nnn(C)n2)nc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1 | [
2,
1828,
1565,
1279,
424,
1385,
1288,
2481,
2554,
1470,
1989,
1355,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 13 |
[C][N][C][=N][C][=C][Ring1][Branch1][C][Branch2][Branch1][=Branch2][C][N][C][=N][C][Branch2][Ring1][O][N][C][=N][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][NH1][C][Ring1][Branch1][=N][Ring1][P][=N][C][Branch1][#C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][C][N][C][C][C][C][Ring1][Branch1] | Cn1cncc1C(CNc1nc(Nc2nc(OCc3ccccc3)c3nc[nH]c3n2)nc(N2CCCC[C@H]2C(=O)N[Dy])n1)N1CCCC1 | [
2,
420,
1324,
1669,
2378,
1927,
1429,
1521,
421,
2108,
1316,
2472,
1383,
1338,
441,
1372,
1287,
1597,
1578,
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][S][C][C][=N][N][=C][Branch2][=Branch1][=C][C][N][C][=N][C][Branch2][Ring1][N][N][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C][=N][C][Branch2][Ring2][C][N][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F][=N][Ring2][Ring2][Branch2][NH1][Ring2][Ring2][#C] | CSCc1nnc(CNc2nc(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)[nH]1 | [
2,
420,
1666,
1757,
1487,
1305,
2194,
2313,
439,
1436,
1279,
1320,
1765,
1276,
1304,
1633,
441,
1407,
1319,
1301,
2343,
1301,
2969,
432,
1865,
442,
1300,
438,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 29 |
[O][=C][Branch1][Ring1][N][Dy][C@H1][C][O][C][C][N][Ring1][=Branch1][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][Ring2][N][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][=N][Ring2][Ring2][C] | O=C(N[Dy])[C@H]1COCCN1c1nc(NCCN2C(=O)c3ccccc3S2(=O)=O)nc(NCc2cnc(-c3ccccc3)o2)n1 | [
2,
2668,
1311,
424,
435,
441,
1643,
424,
1372,
1466,
2852,
1363,
1615,
1619,
2686,
1597,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[O][=C][Branch2][Branch1][S][C][C@H1][Branch2][Ring2][S][N][C][=N][C][Branch1][S][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=N][C][Branch2][Ring1][C][N][C][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][O][Ring1][Branch2][=N][Ring2][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Dy] | O=C(C[C@H](Nc1nc(NCCC(=O)NC2CCCC2)nc(NCCC2CC3(CCC3)CO2)n1)c1ccc(F)cc1)N[Dy] | [
2,
2668,
1306,
1337,
2556,
1685,
2899,
2489,
1984,
2257,
1289,
1303,
1515,
424,
435,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][#C][C][O][C][=C][C][=C][Branch2][Ring2][P][C][N][C][=N][C][Branch1][=C][N][C][C][C][Branch1][C][C][Branch1][Ring1][O][C][O][C][=N][C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][N][C][=C][Ring2][Ring2][Ring2] | C#CCOc1ccc(CNc2nc(NCCC(C)(OC)OC)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)cc1 | [
2,
1831,
1334,
2635,
1358,
1790,
1698,
1294,
1363,
1941,
1343,
1339,
1318,
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 |
[O][=C][Branch1][Ring1][N][Dy][C@@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=N][C][Branch2][Ring1][C][N][C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][S][N][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][Ring2][Ring1][=C] | O=C(N[Dy])[C@@H](Cc1ccc(F)c(F)c1)Nc1nc(NCc2nccn2-c2ccccc2)nc(Nc2cccc3cnccc23)n1 | [
2,
2668,
1311,
424,
435,
440,
423,
433,
1357,
1301,
2218,
2547,
2825,
1862,
1537,
1346,
1308,
1379,
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][=C][C][Branch2][Ring2][P][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][C][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=N][Ring1][#Branch2][=N][Ring2][Ring1][O][=C][C][=N][Ring2][Ring2][C] | CCOc1cc(Nc2nc(Nc3ccc(F)c(C#N)c3)nc(Nc3ccc(C(=O)N[Dy])cn3)n2)ccn1 | [
2,
1561,
1458,
1366,
2962,
2391,
1368,
1465,
1356,
1305,
1597,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 |
[O][=C][Branch1][Ring1][N][Dy][C][C][C][C][N][Ring1][Branch1][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][C][=C][C][Branch1][C][Br][=N][Ring1][#Branch1][=N][Ring2][Ring1][#C] | O=C(N[Dy])C1CCCN1c1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(NCc2cccc(Br)n2)n1 | [
2,
2668,
1311,
424,
435,
1399,
1768,
1484,
1794,
1433,
2277,
1753,
1765,
1351,
1563,
1323,
1417,
1394,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 |
[C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch2][Branch1][C][N][C][=N][C][Branch1][P][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][=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][N][C][=C][Ring2][Ring2][Ring1] | CC(C)(C#N)c1ccc(Nc2nc(Nc3nc4c(s3)CCCC4)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)cc1 | [
2,
1526,
1420,
1286,
1481,
1366,
1401,
2418,
1361,
1634,
1407,
1286,
1530,
2589,
1995,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[O][=C][Branch2][Branch1][O][C][C][C@H1][Branch2][Ring2][#C][N][C][=N][C][Branch1][#Branch2][N][C][C@@H1][C][C][C][O][Ring1][Branch1][=N][C][Branch2][Ring1][#Branch1][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=N][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][N][Dy][O][C][C][C][C][C][C][Ring1][=Branch1] | O=C(CC[C@H](Nc1nc(NC[C@@H]2CCCO2)nc(NCC23CC4CC(CC(C4)C2)C3)n1)C(=O)N[Dy])OC1CCCCC1 | [
2,
2668,
1306,
1307,
1400,
438,
1445,
1498,
1845,
1316,
1408,
1635,
1962,
1837,
1372,
1819,
1344,
1541,
1307,
1399,
1308,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 |
[C][O][C][=C][C][=C][Branch2][Branch1][Ring2][N][C][=N][C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=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][=C][C][=N][Ring2][Ring2][Branch1] | COc1ccc(Nc2nc(Nc3nc4ccccc4[nH]3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)cn1 | [
2,
1334,
1459,
1364,
1936,
442,
1343,
1408,
1634,
423,
2029,
1284,
451,
1325,
1339,
1305,
1652,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 |
[C][N][C][=Branch1][C][=O][C][Branch1][C][O][C][N][C][=N][C][Branch1][#C][N][C][=C][C][=C][Branch1][Ring2][C][O][C][C][=C][Ring1][=Branch2][=N][C][Branch2][Ring1][Branch1][N][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][=C] | CNC(=O)C(O)CNc1nc(Nc2ccc(COC)cc2)nc(N[C@H](CC(=O)N[Dy])c2ccccc2C)n1 | [
2,
2528,
1488,
2007,
1395,
1643,
1479,
1406,
1634,
1407,
2112,
1379,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 13 |
[C][=C][Branch1][C][Cl][C][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][=Branch1][N][C][=C][Branch1][C][F][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][O][F][=N][Ring2][Ring2][#Branch1] | C=C(Cl)CNc1nc(Nc2nc3c(s2)CN(C(=O)OCc2ccccc2)CC3)nc(Nc2c(F)cc(C(=O)N[Dy])cc2F)n1 | [
2,
1275,
1501,
2001,
1401,
2067,
1427,
1336,
1278,
1521,
1274,
2057,
1418,
1301,
1275,
1657,
432,
1719,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 |
[C][O][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][N][C][=N][C][Branch1][O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl][=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][=N] | COC(=O)c1scnc1Nc1nc(Nc2ccncc2Cl)nc(N[C@@H](C/C=C/c2ccccc2)C(=O)N[Dy])n1 | [
2,
2412,
1276,
1402,
1429,
2889,
1353,
1697,
2742,
445,
421,
1522,
1287,
1411,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][C][C][=C][Branch2][Branch1][O][N][C][=N][C][Branch2][Ring1][=Branch1][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][S][Ring1][N][=N][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][S][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=Ring2][Ring2][=Branch2] | Cc1cc(Nc2nc(Nc3nc(-c4ccc(Cl)cc4)cs3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)n(C(C)C)n1 | [
2,
1274,
1275,
1704,
1454,
2262,
1470,
1989,
1353,
1574,
1302,
1376,
432,
1424,
2144,
1332,
2296,
434,
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][N][=C][Branch2][Ring2][N][N][C][=N][C][Branch1][S][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=N][C][Branch1][#C][N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][=N][Ring2][Ring1][O][S][Ring2][Ring1][P] | O=C(N[Dy])c1cnc(Nc2nc(NCC3Cc4ccccc4C3)nc(Nc3ncnc4[nH]cnc34)n2)s1 | [
2,
2668,
1311,
424,
435,
1537,
1549,
1608,
1978,
1343,
2503,
2104,
1637,
1356,
433,
2486,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[N][#C][C][N][=C][NH1][C][=Ring1][Branch1][N][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][=N][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][=C][Ring1][Branch2][NH1][Ring1][O][=N][C][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] | N#Cc1nc[nH]c1Nc1nc(NCc2nc3c(F)c(F)ccc3[nH]2)nc(Nc2c(Cl)c(Cl)nc(C(=O)N[Dy])c2Cl)n1 | [
2,
424,
1336,
2108,
1402,
1454,
1370,
2346,
1362,
2263,
1484,
1318,
1501,
1309,
1276,
1302,
1472,
437,
1439,
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][Branch2][=Branch1][#Branch2][C][Branch1][C][F][Branch1][C][F][C][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][#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][C][C][C][O][C][C][Ring2][Ring2][=N] | COC1(C(F)(F)CNc2nc(Nc3cc(=O)n(C)c(=O)n3C)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)CCOCC1 | [
2,
1330,
1487,
436,
1384,
1451,
2698,
1924,
1280,
1819,
2287,
1634,
1283,
427,
1357,
1468,
1346,
1290,
1322,
1313,
1307,
1300,
425,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 |
[O][=C][Branch1][Ring1][N][Dy][C@H1][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=N][C][Branch1][O][N][C][C][C][=C][C][=N][O][Ring1][Branch1][=N][C][Branch2][Ring1][Branch1][N][C][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][=N][Ring2][Ring1][N] | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(NCCc2ccno2)nc(NCc2cnn(Cc3ccccc3)c2)n1 | [
2,
2668,
1311,
424,
435,
441,
1962,
1399,
2058,
1775,
2917,
1406,
2771,
1480,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][Branch2][Ring2][#Branch2][N][C][=N][C][Branch1][S][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][O][Ring1][#Branch1][=N][C][Branch1][=N][N][C][=C][C][Branch1][C][Cl][=N][C][=N][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Ring2][Ring1][P] | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(NCC3CC4(CC4)CO3)nc(Nc3cc(Cl)ncn3)n2)[C@H](C(=O)N[Dy])C1 | [
2,
2075,
1573,
2557,
2300,
2056,
2614,
2371,
1447,
2076,
2486,
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][=Branch2][C@H1][Branch2][Branch1][#C][N][C][=N][C][Branch2][Ring1][Branch2][N][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][S][Ring1][N][=N][C][Branch2][Ring1][Branch2][N][C][C@@H1][O][C][C][N][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][Ring2][Ring2][Ring2][C][=Branch1][C][=O][N][Dy][C][=C][Ring2][Ring2][S] | COc1ccc([C@H](Nc2nc(NCCc3nc(-c4ccccc4)c(C)s3)nc(NC[C@@H]3OCCN(C)[C@H]3c3cnn(C)c3)n2)C(=O)N[Dy])cc1 | [
2,
2180,
434,
441,
2018,
1502,
1331,
2310,
2695,
1410,
1466,
1498,
1307,
1431,
441,
1312,
2081,
1536,
1462,
433,
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][Cl][=N][C][=C][Ring1][#Branch1][N][C][=N][C][Branch2][Ring1][Branch2][N][C][C][=C][C][=N][C][Branch1][N][N][C][C][O][C][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][=N][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][P] | COc1nc(Cl)ncc1Nc1nc(NCc2ccnc(N3CCOC(C)C3)c2)nc(Nc2cccc(C)c2C(=O)N[Dy])n1 | [
2,
1330,
1603,
425,
1325,
1502,
1434,
2684,
1921,
1312,
1641,
2572,
2044,
1339,
439,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][N][N][=C][C][=C][Ring1][Branch1][N][C][=N][C][Branch1][=C][N][C][=N][C][Branch1][C][Cl][=N][C][=C][Ring1][#Branch1][Cl][=N][C][Branch2][Ring1][=Branch2][N][C][Branch1][#C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=N] | Cn1nccc1Nc1nc(Nc2nc(Cl)ncc2Cl)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | [
2,
1633,
1315,
1291,
423,
1358,
2184,
2946,
1745,
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][C][Branch1][C][O][Branch2][Branch1][=Branch1][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][Ring1][N][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=C][C][N][C][C][O][C][C][Ring1][=Branch1] | CC(O)(CNc1nc(NCCOc2ccc(F)c(F)c2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1)CN1CCOCC1 | [
2,
1274,
1511,
2260,
1706,
2945,
1361,
1401,
1323,
1325,
1339,
1305,
1467,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][=N][N][C][=N][C][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1][=N][C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=N][C][C][Ring2][Ring2][#Branch2] | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(Nc3nccc(Cl)n3)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)CC1 | [
2,
2061,
1704,
1377,
1374,
1830,
2248,
1466,
1697,
421,
1357,
1515,
432,
1339,
425,
1274,
2471,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 |
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][=Branch1][=Branch1][C][C][C][N][C][=N][C][Branch2][Ring1][N][N][C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][C][C][Ring1][#C][=N][C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring2][Ring2][=Branch1][C][Ring2][Ring2][P][=O] | CC1(C)NC(=O)N(CCCNc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)C1=O | [
2,
1526,
1279,
1280,
1487,
426,
1313,
2194,
1711,
433,
1473,
2110,
2338,
1274,
1441,
438,
1466,
1518,
1407,
1357,
1323,
1325,
1322,
1277,
1300,
439,
430,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28 |
[O][=C][Branch1][Ring1][N][Dy][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=N][C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=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][Ring2][Ring1] | O=C(N[Dy])[C@H](Cc1ccc(Br)cc1)Nc1nc(NCCC(=O)N2CCN(c3ccccn3)CC2)nc(Nc2cc(C(F)(F)F)cnc2Cl)n1 | [
2,
2668,
1311,
424,
435,
441,
423,
2029,
1323,
1325,
1894,
3033,
1937,
2250,
1670,
437,
1490,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 |
[C][C][O][C][Branch2][Branch1][Branch2][C][N][C][=N][C][Branch2][Ring1][Ring2][N][C][=N][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][Br][S][Ring1][#Branch2][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=C][C][N][Branch1][C][C][C] | CCOC(CNc1nc(Nc2nc(C(=O)OC)c(Br)s2)nc(Nc2cccc(CC)c2C(=O)N[Dy])n1)CN(C)C | [
2,
1274,
1294,
2375,
1354,
2130,
1499,
429,
2177,
1870,
1887,
1929,
1389,
1339,
1305,
1680,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[O][=C][Branch1][Ring1][N][Dy][C@@H1][C][C][C@H1][Branch2][Ring2][O][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][=N][N][=C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][NH1][Ring1][#Branch2][=N][C][Branch1][#Branch2][N][C][C][C][=C][C][C][Ring1][Branch1][=N][Ring2][Ring1][=Branch2][C][Ring2][Ring1][#C] | O=C(N[Dy])[C@@H]1CC[C@H](Nc2nc(NCc3nnc(C4CCOC4)[nH]3)nc(NCC3C=CCC3)n2)C1 | [
2,
2668,
1311,
424,
435,
440,
1274,
2615,
1359,
1640,
1345,
2564,
2601,
1636,
1285,
2737,
1375,
420,
1413,
438,
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][Branch1][C][C][C][=N][C][Branch1][C][Cl][=C][Branch2][Branch1][=Branch2][C][N][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#C][S][Ring2][Ring2][#Branch1] | CN(C)c1nc(Cl)c(CNc2nc(NCc3ccc4c(c3)CC(=O)N4C)nc(Nc3cccc(Br)c3C(=O)N[Dy])n2)s1 | [
2,
1633,
1332,
1276,
1478,
2378,
1454,
1563,
2110,
1896,
2086,
2572,
1323,
1430,
1339,
438,
433,
2111,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 |
[C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Branch1][=Branch2][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch2][Ring1][#Branch1][N][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring2][Ring2][C][=C][C][=C][Ring2][Ring2][=Branch2][Cl] | COC(=O)c1cc(Nc2nc(NCc3ccccc3N3CCOCC3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)ccc1Cl | [
2,
1621,
1510,
1849,
1405,
1467,
1408,
1634,
1407,
1286,
1323,
1325,
1322,
1286,
2027,
437,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][=C][N][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][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][=N][Ring2][Ring1][S] | COC(=O)c1cccc(Nc2nc(Nc3ccc(F)c(C)c3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)n1 | [
2,
1365,
1473,
1514,
1340,
1574,
1945,
1378,
1518,
1297,
2688,
1339,
434,
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 |
[N][#C][C][=C][C][=C][Branch2][Ring2][P][C][C@@H1][Branch2][Ring2][=Branch1][N][C][=N][C][Branch1][=C][N][C][C][Branch1][C][F][C][C][C][C][C][Ring1][#Branch1][=N][C][Branch1][O][N][C][S][C][=C][C][=Ring1][Branch1][C][#N][=N][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring2][Ring2][Ring2] | N#Cc1ccc(C[C@@H](Nc2nc(NCC3(F)CCCCC3)nc(Nc3sccc3C#N)n2)C(=O)N[Dy])cc1 | [
2,
424,
438,
1286,
1458,
1713,
1910,
1562,
2994,
2540,
2031,
448,
2583,
427,
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 |
Subsets and Splits