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][O][C][=C][C][=C][Branch2][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][=N][C][Branch1][=Branch2][N][C][C][=C][Branch1][C][Cl][Cl][=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][N][O][C][Branch1][C][C][C][Ring2][Ring2][=Branch1] | CCOc1cc2c(cc1CNc1nc(NCC=C(Cl)Cl)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n1)OC(C)C2 | [
2,
1475,
1286,
1493,
1452,
2332,
2996,
1484,
1518,
1407,
2270,
1420,
1389,
1480,
1921,
2074,
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][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][N][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][C][Cl][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][=N][C][Branch2][Ring1][C][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][F][C][=C][Ring1][Branch2][O][C][=N][Ring2][Ring1][=N] | C#CC[C@H](CC(=O)N[Dy])Nc1nc(Nc2cc(Cl)c([N+](=O)[O-])cc2C)nc(Nc2cc(Cl)c(F)cc2OC)n1 | [
2,
1592,
1416,
1614,
1448,
1346,
420,
1371,
1614,
1301,
1362,
1294,
1411,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[C][#C][C][O][C][=C][C][=C][C][Branch2][Branch1][Branch2][C][N][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][O][=N][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=C][=C][Ring2][Ring2][=Branch1] | C#CCOc1cccc(CNc2nc(Nc3ccc(C)c(C(=O)OC)c3)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)c1 | [
2,
2701,
2375,
2114,
1332,
2327,
1361,
1518,
1326,
1357,
433,
1463,
1287,
1998,
426,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][C][C][C][=C][C][Branch2][Branch1][P][C][N][C][=N][C][Branch2][Ring1][C][N][C][C][S][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][=Ring1][Branch2][Cl][=N][C][Branch2][Ring1][#C][N][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][Ring2][Ring2][Ring1][=C][C][=C][Ring2][Ring2][O][O][Ring2][Ring2][=C] | CC1Cc2cc(CNc3nc(NCc4sc(N(C)C)nc4Cl)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(C(F)(F)F)cc4)n3)ccc2O1 | [
2,
1274,
1349,
2091,
420,
1415,
1337,
1390,
1680,
1276,
2299,
437,
2287,
1634,
1407,
1357,
1468,
1346,
1490,
1882,
429,
429,
1300,
421,
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][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Branch1][#Branch1][N][C][=N][C][Branch2][Ring1][=Branch1][N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][C][Branch2][Ring1][C][N][C][=N][NH1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][Ring2][Ring1][=C][=C][Ring2][Ring2][=Branch1] | Cc1cc(Cl)cc(Nc2nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])nc(Nc3n[nH]c4cc(F)ccc34)n2)c1 | [
2,
1763,
1305,
1483,
1454,
1318,
1309,
1567,
2079,
2508,
1301,
2064,
1998,
426,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][N][C][C][N][Branch2][#Branch1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][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][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][=N][C][C][Ring2][Branch1][O] | CN1CCN(Cc2ccccc2Nc2nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)CC1 | [
2,
420,
2381,
428,
431,
1425,
1405,
2001,
2874,
2155,
1754,
1278,
2112,
1287,
1322,
425,
1274,
427,
1696,
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][C][=C][C][=C][C][Branch2][Branch1][C][N][C][=N][C][Branch1][=N][N][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1][=N][C][Branch2][Ring1][#Branch1][N][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][N][=N][Ring2][Ring2][Ring1] | N#Cc1cccc(Nc2nc(Nc3cc(Cl)ccn3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)n1 | [
2,
424,
438,
1473,
1481,
1374,
1686,
1987,
1408,
1634,
1407,
1286,
1323,
1325,
1480,
1490,
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][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Branch2][Ring2][=N][N][C][=N][C][Branch1][#Branch2][N][C][=Branch1][C][=N][C][C][C][N][=N][C][Branch2][Ring1][Branch1][N][C][=N][N][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][S][Ring1][=N][=N][Ring2][Ring1][O][=C][Ring2][Ring2][=Branch1] | COc1ccc(C(=O)N[Dy])c(Nc2nc(NC(=N)CCCN)nc(Nc3nnc(-c4ccccc4OC)s3)n2)c1 | [
2,
1673,
1542,
1445,
3009,
1406,
1758,
1696,
1377,
1294,
433,
1724,
2396,
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][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][N][C][=N][C][Branch1][#Branch2][N][C][C][=N][C][=C][S][Ring1][Branch1][=N][C][Branch2][Ring1][#Branch1][N][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][S][C][=N][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][=N][Ring2][Ring1][O] | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCc2nccs2)nc(Nc2c(C(=O)N[Dy])sc3ncccc23)n1 | [
2,
1621,
1981,
2516,
1530,
1972,
1302,
1337,
1660,
422,
1622,
1356,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 13 |
[C][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][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][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] | CN(C)c1ncccc1CNc1nc(Nc2nc(-c3cccnc3)cs2)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | [
2,
1633,
1332,
425,
1522,
1359,
1599,
1687,
1560,
1419,
1656,
1634,
1407,
1473,
1448,
1479,
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 |
[C][C][C][C][C][C][Branch2][Branch1][Branch1][C][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][#Branch2][=N][C][Branch2][Ring1][C][N][C][C][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][O][Ring1][=Branch2][=N][Ring2][Ring1][=N][O][Ring2][Ring2][Branch1] | CC1CCCC(CNc2nc(NCc3cccc(C(=O)N[Dy])c3)nc(NCC3CC(CC(N)=O)CO3)n2)O1 | [
2,
1399,
1274,
2307,
1849,
1546,
1371,
1338,
2410,
2231,
1411,
429,
2082,
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][N][Ring1][Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=N][=N][C][Branch1][=N][N][C][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][=N][Ring2][Ring1][N] | Cc1nccn1-c1ncccc1CNc1nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)nc(NC2CCC(=O)CC2)n1 | [
2,
1274,
2317,
425,
1522,
1598,
1303,
1368,
1448,
1641,
1409,
1338,
2832,
1480,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][O][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][#Branch2][N][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][=N][C][Branch1][#Branch2][N][C][C][C][C][S][C][Ring1][Ring2][=N][Ring2][Ring1][#Branch2] | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCCNS(=O)(=O)c2ccn(C)c2)nc(NCCC2CSC2)n1 | [
2,
1702,
2084,
424,
1436,
1319,
424,
1648,
1636,
3016,
1355,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 |
[C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][Branch2][Ring1][=Branch1][N][C][=N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][NH1][Ring1][N][=N][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][P] | COCc1ccccc1CNc1nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1 | [
2,
2361,
1522,
1454,
1830,
2661,
1568,
442,
1410,
1408,
1634,
1407,
1473,
1309,
1430,
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][Branch1][Ring1][C][#N][=C][Branch2][Branch1][Ring1][N][C][=N][C][Branch2][Ring1][C][N][C][C][Branch1][Ring1][C][O][C][C][C][=C][C][Ring1][Branch2][C][Ring1][Branch1][=N][C][Branch2][Ring1][C][N][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][C][C][C][Ring1][#Branch2][=N][Ring2][Ring1][N][S][Ring2][Ring2][Ring2] | Cc1cc(C#N)c(Nc2nc(NCC3(CO)CC4C=CC3C4)nc(NC3(C(=O)N[Dy])CCCCC3)n2)s1 | [
2,
1349,
2367,
1449,
1415,
2790,
1371,
1279,
1302,
1547,
1344,
1480,
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][=C][C][C@H1][Branch2][Ring2][=Branch1][N][C][=N][C][Branch1][N][N][C][C][=C][C][=N][N][Ring1][Branch1][C][C][=N][C][Branch1][=N][N][C][=C][N][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy] | C=CC[C@H](Nc1nc(NCc2ccnn2CC)nc(Nc2cncc(Cl)n2)n1)C(=O)N[Dy] | [
2,
1801,
426,
1565,
1434,
2609,
2660,
2248,
1710,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 |
[O][=C][Branch2][Branch1][Branch1][N][C][C][C][N][C][=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][C][Branch1][#C][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=N][C][C][C][C][Ring1][Ring2] | O=C(NCCCNc1nc(NCc2nc(-c3ccncc3)no2)nc(N2CCOC[C@@H]2C(=O)N[Dy])n1)C1CCC1 | [
2,
2668,
1493,
1331,
1631,
1572,
1558,
1523,
1419,
1968,
1294,
440,
1372,
1287,
1411,
2364,
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][=Branch1][N][C][=N][C][Branch1][S][N][C][=C][N][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][Branch2][=N][C][Branch2][Ring1][Branch2][N][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][=C][=N][C][=C][Ring2][Ring2][Branch1][Cl] | Cc1cc(Nc2nc(Nc3cnc(Br)c(C)c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)ncc1Cl | [
2,
1349,
1516,
1340,
2352,
1945,
1466,
1634,
1407,
1357,
1323,
1325,
1379,
425,
2665,
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][C][=C][C][=C][Branch2][Branch1][Branch1][C][N][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][#Branch2][F][=N][Ring2][Ring1][=N][N][=C][Ring2][Ring2][Branch1][C] | Cc1ccc(CNc2nc(Nc3cccc(OC(F)F)c3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)nc1C | [
2,
1759,
1284,
2388,
2900,
1544,
1593,
432,
1411,
1611,
1284,
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][Branch1][S][C][=C][S][C][Branch2][Branch1][Branch1][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][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][=O][=N][Ring2][Ring1][S][=N][Ring2][Ring2][=Branch1][C][=C][Ring2][Ring2][N] | O=C(N[Dy])c1ccc(-c2csc(Nc3nc(NCc4ccccc4N4CCOCC4)nc(Nc4ccc5c(c4)CCCC5=O)n3)n2)cc1 | [
2,
2668,
1311,
424,
435,
1286,
2150,
1275,
1337,
1493,
1849,
1405,
1467,
2674,
2895,
1424,
1690,
1327,
424,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 |
[C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][#C][N][C][=N][C][Branch1][=C][N][C][=C][C][Branch1][Ring1][C][O][=C][C][=N][Ring1][Branch2][=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][O][=C][S][Ring2][Ring1][P] | COC(=O)c1cc(Nc2nc(Nc3cc(CO)ccn3)nc(Nc3cccc(C)c3C(=O)N[Dy])n2)cs1 | [
2,
1621,
1500,
2636,
2559,
2254,
2572,
2044,
1339,
429,
1560,
2486,
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][=O][C][=C][C][=C][Branch2][Ring2][=N][N][C][=N][C][Branch1][#Branch1][N][C][C][C][C][F][=N][C][Branch2][Ring1][Branch2][N][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][O][C][Branch1][C][F][=C][Ring2][Ring2][Ring1] | CC(=O)c1ccc(Nc2nc(NCCCCF)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)c(F)c1 | [
2,
1703,
1542,
2130,
3001,
1466,
1634,
1407,
1357,
1515,
1811,
1301,
2411,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[N][#C][C][=C][C][=C][Branch2][Branch1][=Branch1][C][C@H1][Branch2][Ring2][O][N][C][=N][C][Branch1][=N][N][C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Branch1][P][N][C][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][O][Ring1][Branch2][=N][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][Dy][C][=C][Ring2][Ring2][#Branch1] | N#Cc1ccc(C[C@H](Nc2nc(NCCOc3cccnc3)nc(NCc3cc(=O)c(O)co3)n2)C(=O)N[Dy])cc1 | [
2,
424,
438,
1286,
2260,
2615,
1610,
1495,
1414,
1378,
1434,
1691,
2566,
429,
1329,
2394,
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][Branch2][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][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][=N][Ring2][Ring1][=N][C][=Branch1][C][=O][N][Dy] | C=CCC(Nc1nc(Nc2ccc3c(c2)COC3=O)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1)C(=O)N[Dy] | [
2,
1396,
1496,
2487,
2718,
1408,
2740,
1507,
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][Branch1][Ring2][C][C][=C][Branch2][Ring2][P][N][C][=N][C][Branch1][S][N][C][=N][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=N][Ring1][Branch2][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][C][F][=C][Branch1][Ring1][C][#N][C][=C][Ring1][=Branch2][O][C][=N][Ring2][Ring1][O][C][=Branch1][C][=O][N][Dy] | C=CCC(CC=C)(Nc1nc(Nc2ncc(Cl)c(Cl)n2)nc(Nc2cc(F)c(C#N)cc2OC)n1)C(=O)N[Dy] | [
2,
1602,
1458,
1340,
1401,
1501,
2256,
1766,
1564,
1420,
1568,
1294,
1504,
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][Branch1][Ring1][O][C][C][Branch2][Branch1][Ring1][N][C][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][=Branch1][O][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][C][C][C][Ring1][O][=N][C][Branch1][#C][N][C][C][C][C@@H1][Ring1][Branch1][C][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=N][=C][Ring2][Ring2][=Branch1] | COc1ccc(OC)c(Nc2nc(Nc3c4c(cc5c3CCC5)CCC4)nc(N3CCC[C@@H]3CC(=O)N[Dy])n2)c1 | [
2,
1334,
1360,
1449,
2577,
2990,
1383,
1331,
440,
1528,
1287,
1411,
2655,
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][S][C][=C][C][=C][Branch2][Ring2][P][C][N][C][=N][C][Branch1][#Branch2][N][C][=C][C][=N][N][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][N][O][Ring2][Ring2][Ring1] | CSc1ccc(CNc2nc(Nc3ccnn3C)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)o1 | [
2,
2626,
1286,
2635,
1445,
1317,
1808,
1466,
1634,
1407,
1357,
1515,
1480,
429,
1995,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][O][C][=C][C][=C][Branch2][Branch1][=Branch2][C][Branch2][Ring2][=N][C][N][C][=N][C][Branch1][=C][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring2][=N][C][Branch1][P][N][C][C][C][C@@][Ring1][Branch1][Branch1][C][C][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring2][Branch2][O][C] | COc1ccc(C(CNc2nc(NCC(=O)NC3CCC3)nc(N3CCC[C@@]3(C)C(=O)N[Dy])n2)N2CCOCC2)cc1OC | [
2,
1334,
2378,
1304,
1276,
1562,
1866,
1557,
1735,
434,
1467,
2140,
1294,
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][NH1][N][=C][Ring1][Branch1][N][C][=N][C][Branch1][=N][N][C][=C][C][Branch1][C][Cl][=N][C][=N][Ring1][#Branch1][=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][O] | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2cc(Cl)ncn2)nc(Nc2cccc(CC)c2C(=O)N[Dy])n1 | [
2,
2200,
2631,
1374,
1686,
2371,
1887,
1929,
1389,
1339,
429,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 |
[C][C][=N][C][=C][Branch2][Branch1][C][N][C][=N][C][Branch1][P][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][F][=N][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][N][C][=C][Ring2][Ring2][Ring1][Br] | Cc1ncc(Nc2nc(Nc3ccc(F)c(Cl)c3F)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)cc1Br | [
2,
1274,
1433,
1481,
1366,
2925,
1361,
1518,
1302,
1399,
2058,
2589,
1995,
443,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Branch1][Branch1][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C@@H1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][O][Ring1][O][C@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][Dy][=C][Ring2][Ring1][=C][=C][Ring2][Ring2][Ring2] | CN(C)S(=O)(=O)Nc1cccc(-c2cccc([C@@H]3CCCN(C(=O)CC4CCC5(CCOCC5)CO4)[C@H]3C(=O)N[Dy])c2)c1 | [
2,
420,
1431,
1391,
1280,
1473,
1493,
1473,
1626,
440,
1715,
1283,
431,
1499,
1547,
1345,
1785,
1372,
2686,
441,
1413,
427,
1290,
1551,
421,
1844,
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
] | [
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,
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
] | 27 |
[C][C][=C][C][Branch2][Branch1][Ring2][N][C][=N][C][Branch2][Ring1][=Branch1][N][C][C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][O][C][C][Ring1][O][=N][C][Branch1][S][N][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Ring1][=Branch2][=N][Ring2][Ring1][N][=N][N][Ring2][Ring2][C][C] | Cc1cc(Nc2nc(NCC3(CS(C)(=O)=O)CCOCC3)nc(N3CCC(C(=O)N[Dy])C3)n2)nn1C | [
2,
1349,
1459,
2084,
1722,
1444,
1785,
1419,
1386,
1331,
1368,
1343,
1480,
1385,
1300,
1274,
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][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Branch2][Branch1][O][N][C][=N][C][Branch2][Ring1][Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1][=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][Ring2][Ring2][C][=C][Ring2][Ring2][=N] | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccccc3CN(C)Cc3ccco3)nc(Nc3cc(=O)n(C)c(=O)n3C)n2)c1 | [
2,
1673,
1704,
1502,
1941,
1431,
1357,
1639,
2134,
1924,
1280,
1819,
1322,
1327,
425,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][N][C][C][Branch2][Ring2][S][C][C][N][C][=N][C][Branch1][#Branch2][N][C][=C][N][=C][N][=C][Ring1][=Branch1][=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][C][C][Ring2][Ring2][Ring2][=O] | CN1CC(CCNc2nc(Nc3cncnc3)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)CC1=O | [
2,
420,
1285,
1491,
1274,
1445,
2918,
1353,
1697,
2742,
445,
421,
1522,
1287,
1289,
1285,
1996,
430,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 |
[O][=C][Branch2][#Branch1][Ring1][C][C@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=N][C][Branch2][Ring1][C][N][C][C][C][C][C][N][Ring1][Branch1][C][=C][C][=C][N][=N][Ring1][=Branch1][=N][C][Branch2][Ring1][=C][N][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][#C][N+1][=Branch1][C][=O][O-1][=N][Ring2][Ring2][=Branch1][N][Dy] | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCC2CCCN2c2cccnn2)nc(Nc2nc(NCc3ccc(F)cc3)ccc2[N+](=O)[O-])n1)N[Dy] | [
2,
2668,
428,
431,
422,
1674,
423,
2030,
1448,
1568,
1415,
1715,
1316,
1286,
424,
1622,
1606,
1916,
1515,
421,
2291,
1381,
1690,
424,
435,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
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][O][C][=C][C][=C][C][Branch2][=Branch1][#Branch2][C][C][=C][Branch2][Branch1][#C][N][C][=N][C][Branch2][Ring1][O][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][S][Ring1][=N][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1][=N][Ring2][Ring1][S][O][N][=Ring2][Ring2][=Branch1][=C][Ring2][Ring2][N] | COc1cccc(-c2cc(Nc3nc(Nc4nc(C(F)(F)F)c(C(=O)N[Dy])s4)nc(Nc4cc(F)c(F)cc4[N+](=O)[O-])n3)on2)c1 | [
2,
1474,
1487,
436,
1319,
2018,
1927,
1599,
1437,
421,
1302,
433,
1724,
1937,
2941,
1424,
429,
2296,
426,
1328,
424,
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 |
[O][=C][Branch2][Branch1][=C][C][C@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][N+1][Branch1][C][O-1][=C][Ring1][#Branch1][=N][C][Branch1][S][N][C][=N][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=N][Ring2][Ring1][#Branch2][N][Dy] | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2ccc[n+]([O-])c2)nc(Nc2nccc3cccnc23)n1)N[Dy] | [
2,
2668,
1306,
1305,
441,
423,
433,
1357,
1501,
1771,
1916,
447,
1284,
446,
1430,
1386,
1725,
1926,
1308,
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,
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][Branch2][=Branch1][Branch1][C][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1][=N][C][Branch2][Ring2][C][N][C@@H1][Branch2][Ring1][#Branch1][C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][Ring2][C][C][C][C][O][C][Ring1][=Branch1] | COC(CNc1nc(Nc2ccc(C#N)cc2[N+](=O)[O-])nc(N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)N[Dy])n1)C1CCCOC1 | [
2,
1330,
1487,
1284,
1820,
2999,
1276,
1304,
420,
1518,
1283,
431,
1319,
1301,
2343,
1301,
2969,
432,
1290,
1536,
1399,
1834,
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][Branch2][N][C][=N][C][Branch2][Ring1][O][N][C][=N][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][#Branch2][=C][S][Ring1][#C][=N][C][Branch1][#C][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F][=N][Ring2][Ring1][S][C][=C][Ring2][Ring2][#Branch1][O][C] | COc1ccc(Nc2nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)nc(Nc3cccc(OC)c3F)n2)cc1OC | [
2,
2703,
1927,
1366,
1286,
1593,
1560,
422,
438,
2318,
1382,
2454,
1424,
2324,
1294,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][O][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Branch1][C][N][C][=C][Ring1][O][N][C][=N][C][Branch1][=N][N][C][=C][N][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=N][C][Branch1][=C][N][C][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][C][#N][=N][Ring2][Ring1][#Branch1] | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(Nc2cnc(Cl)cn2)nc(Nc2sc(C)cc2C#N)n1 | [
2,
1693,
1374,
2805,
2502,
1337,
1695,
2297,
448,
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 |
[C][O][C][=C][C][=C][Branch2][Ring2][S][N][C][=N][C][Branch2][Ring1][Branch1][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1][=N][C][Branch1][=N][N][C][C][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#Branch2][C][=N][Ring2][Ring1][P] | COc1ccc(Nc2nc(Nc3c(C)cc(C)cc3[N+](=O)[O-])nc(N3CC[C@@H]3C(=O)N[Dy])n2)cn1 | [
2,
1334,
1491,
1416,
1891,
2477,
2141,
440,
1557,
1339,
2415,
1439,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 13 |
[O][=C][Branch1][Ring1][N][Dy][C@@H1][Branch2][Branch1][Ring2][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch2][Ring1][C][N][C][N][=C][C][=C][Branch1][C][Br][C][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2][=N][Ring2][Ring1][=N][C][C][C][Ring1][Ring1] | O=C(N[Dy])[C@@H](Nc1nc(NCCS(=O)(=O)C2CCOCC2)nc(Nc2nc3cc(Br)ccn3n2)n1)C1CC1 | [
2,
2668,
1311,
424,
435,
440,
1459,
1706,
2991,
2679,
2177,
1679,
2417,
1411,
1575,
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][O][C][C][N][Ring1][=Branch1][C][C][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][C][=C][Ring1][#Branch2][Cl][=N][C][Branch2][Ring1][C][N][C][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][Ring2][Ring1][=N] | CCC1COCCN1CCNc1nc(Nc2cc(C(=O)N[Dy])ccc2Cl)nc(Nc2noc3ccc(F)cc23)n1 | [
2,
1399,
1307,
1917,
1274,
2272,
1584,
437,
1371,
1324,
2235,
1411,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 13 |
[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][S][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2][=N][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][O] | N#Cc1ccccc1Nc1nc(Nc2nc(C3CC3)cs2)nc(N[C@@H](Cc2ccco2)C(=O)N[Dy])n1 | [
2,
424,
438,
1377,
1340,
1296,
2219,
1560,
1329,
1361,
1518,
1326,
1357,
429,
1463,
1287,
1356,
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][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][=N][C][Branch2][Ring1][C][N][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][P] | Cc1c(F)cccc1Nc1nc(NCCC(=O)NCc2ccncc2)nc(Nc2cccc([N+](=O)[O-])c2C(=O)N[Dy])n1 | [
2,
1319,
2042,
2479,
2191,
1408,
1342,
1448,
1479,
1339,
439,
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][Branch2][Branch1][S][C][C@H1][C][C][C][N][Ring1][Branch1][C][=N][C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][C][Ring1][Branch1][=O][=N][C][Branch2][Ring1][=Branch1][N][C][=N][NH1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][N][Ring1][=Branch2][=N][Ring2][Ring2][C][N][Dy] | O=C(C[C@H]1CCCN1c1nc(NCc2ccccc2CN2CCCC2=O)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1)N[Dy] | [
2,
2668,
1306,
1337,
441,
1715,
1463,
1363,
2885,
1353,
1653,
1286,
1448,
1594,
1343,
1597,
424,
435,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 |
[C][N][C][Branch2][Branch1][#Branch1][C][N][C][=N][C][Branch1][S][N][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][=N][C][Branch2][Ring1][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][=C][=N][NH1][C][Ring2][Ring2][Branch1][=O] | Cn1c(CNc2nc(Nc3cc(C4CC4)[nH]n3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)n[nH]c1=O | [
2,
420,
1279,
2414,
2708,
2063,
1803,
428,
1466,
1634,
1407,
1357,
1323,
1325,
1379,
1836,
2082,
430,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 |
[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch2][Ring2][O][N][C][=N][C][Branch1][#Branch2][N][C][=C][N][=C][N][=C][Ring1][=Branch1][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][=Branch2][=N][Ring2][Ring2][Ring1] | Cc1ccc([N+](=O)[O-])c(Nc2nc(Nc3cncnc3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)n1 | [
2,
1357,
1605,
1543,
1445,
2918,
2019,
1375,
1490,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1][N][C][=N][C][Branch1][P][N][C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][=N][C][Branch1][O][N][C][C][C][C][C][O][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2] | O=C(N[Dy])c1cccc(I)c1Nc1nc(NCC2CCC(F)(F)CC2)nc(NCC2CCCOC2)n1 | [
2,
2668,
1311,
424,
435,
1473,
1284,
451,
1430,
2458,
2837,
1476,
1540,
1834,
1403,
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][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][=N][C][Branch1][#Branch2][N][C][C][C][C][S][C][Ring1][Ring2][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][Branch1][C][F][=C][Branch1][C][Br][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#Branch2] | COC(=O)c1nccnc1Nc1nc(NCCC2CSC2)nc(Nc2cc(F)c(Br)cc2C(=O)N[Dy])n1 | [
2,
2035,
1433,
1414,
1445,
3016,
1773,
1564,
1323,
1455,
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][=N][C][Branch1][C][C][=N][C][Branch2][Branch1][O][N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][F][=C][Ring1][#Branch2][=N][C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][S][=N][Ring2][Ring2][Branch2] | COc1nc(C)nc(Nc2nc(Nc3ccc([N+](=O)[O-])c(F)c3)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)n1 | [
2,
2311,
1288,
1276,
1704,
1770,
2972,
1466,
1697,
421,
1357,
1515,
432,
1339,
433,
1865,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[C][N][Branch2][Branch1][Branch2][C][=N][C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][=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][Ring2][Ring1][=C][C@@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy] | CN(c1nc(NCc2cccc(C(F)(F)F)n2)nc(Nc2ccc3c(c2)C(=O)CCC3)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | [
2,
1633,
2375,
1406,
1563,
1468,
1465,
2666,
2908,
1379,
1588,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 |
[O][=C][Branch1][Ring1][N][Dy][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][N][C][=N][C][Branch1][S][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=N][C][Branch1][S][N][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][Ring2][Ring1][#Branch2] | O=C(N[Dy])[C@H](Cc1ccc(I)cc1)Nc1nc(Nc2cc(F)cc(F)c2)nc(Nc2cccc3ncccc23)n1 | [
2,
2668,
1311,
424,
435,
441,
423,
2029,
1284,
451,
1325,
2281,
1982,
2511,
2848,
1355,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[C][=C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=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][#Branch2] | C=CCNC(=O)CNc1nc(Nc2ccc(F)cc2F)nc(N[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | [
2,
1293,
1576,
1912,
1515,
432,
1371,
1634,
2460,
1302,
2232,
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][=C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][=N][C][Branch2][Ring1][#Branch1][N][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][=N][Ring2][Ring1][=C] | C=CCNC(=O)CNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(NC2(C(=O)N[Dy])CCc3ccccc32)n1 | [
2,
1293,
1576,
1359,
1614,
2860,
1408,
1279,
1302,
1274,
1377,
1724,
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 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][C][=C][NH1][C][Branch2][Ring2][=N][N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=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][Ring2][Ring1][O][=N][C][Ring2][Ring1][P][=C][Ring2][Ring2][Branch1] | O=C(N[Dy])c1ccc2[nH]c(Nc3nc(NCc4ccccn4)nc(Nc4ccc(N5CCCC5=O)cc4)n3)nc2c1 | [
2,
2668,
1311,
424,
435,
1286,
1373,
1542,
1429,
1563,
1622,
2697,
2017,
1594,
1356,
1276,
2486,
1897,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 |
[C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][C][S][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch2][Ring1][N][N][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=N][N][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring2][=Branch1] | Cc1ccncc1Nc1nc(NCC2CSCCN2Cc2ccccc2)nc(Nc2c(C(=O)N[Dy])cnn2-c2ccc(F)cc2)n1 | [
2,
2191,
1354,
2349,
1917,
1755,
2155,
1318,
1368,
1385,
1343,
1286,
1515,
1690,
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][Branch2][Ring2][=C][C][C][N][C][=N][C][Branch1][O][N][C][C][C][=C][C][=N][O][Ring1][Branch1][=N][C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][#Branch2][=N][Ring2][Ring1][#Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C(CCNc1nc(NCCc2ccno2)nc(NCc2cccc(C(=O)N[Dy])c2)n1)NCc1ccccc1 | [
2,
2668,
1514,
1274,
1775,
2917,
2363,
1546,
1355,
2156,
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][Branch1][C][C@@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=N][C][Branch2][Ring1][C][N][C][C][C][C][C][N][Ring1][Branch1][C][=C][C][=C][N][=N][Ring1][=Branch1][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][=N][Ring2][Ring1][=C][N][Dy] | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(NCC2CCCN2c2cccnn2)nc(Nc2ccc(F)c([N+](=O)[O-])c2)n1)N[Dy] | [
2,
2668,
1487,
1284,
440,
423,
425,
2270,
1712,
1415,
1715,
1316,
1286,
424,
1622,
1363,
2802,
1379,
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 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=N][C][Branch1][#C][N][C][C][C][=N][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][=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] | O=C(N[Dy])c1cc(Br)ccc1Nc1nc(NCc2cnoc2C2CC2)nc(Nc2nc3c(s2)CN(C(=O)OCc2ccccc2)CC3)n1 | [
2,
2668,
1311,
424,
435,
1293,
2284,
1958,
2409,
444,
2709,
1874,
1401,
2067,
1427,
1336,
1278,
1521,
1274,
2057,
1536,
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 |
[O][=C][Branch1][Ring1][N][Dy][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][Branch1][=N][N][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1][=N][C][Branch1][S][N][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=S][NH1][Ring1][Branch2][=N][Ring2][Ring1][#Branch1] | O=C(N[Dy])[C@@H](Cc1ccc(Cl)cc1)Nc1nc(Nc2cc(Cl)ccn2)nc(Nc2cc(=O)[nH]c(=S)[nH]2)n1 | [
2,
2668,
1311,
424,
435,
440,
423,
2029,
1470,
1374,
1686,
1987,
2681,
1277,
454,
2128,
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 |
[O][=C][Branch2][Branch1][Branch2][N][C][C][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][=C][N][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][=N][C][Branch2][Ring1][Ring1][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1] | O=C(NCCNc1nc(NCc2cn3cc(Cl)ccc3n2)nc(Nc2c(Cl)cccc2C(=O)N[Dy])n1)c1cccnc1 | [
2,
2668,
1496,
1285,
2500,
2426,
1361,
1318,
1309,
1525,
1339,
421,
1687,
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][Ring2][P][N][C][=N][C][Branch1][S][N][C][C][C][C@@H1][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][=N][C][Branch2][Ring1][Ring1][N][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=N][=C][C][=C][Ring2][Ring2][Ring2][F] | COC(=O)c1cc(Nc2nc(NCCC[C@@H]3NC(=O)NC3=O)nc(Nc3c(Br)cccc3C(=O)N[Dy])n2)ccc1F | [
2,
1621,
1458,
1685,
2952,
1361,
1318,
1323,
1525,
1339,
425,
1882,
427,
432,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][=C][N][C][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#Branch2][NH1][C][Ring2][Ring2][C][=O] | Cn1c(=O)cc(Nc2nc(Nc3ccc(F)cn3)nc(Nc3cc(Br)cnc3C(=O)N[Dy])n2)[nH]c1=O | [
2,
420,
1387,
1275,
1514,
1374,
1574,
1417,
1766,
1469,
1446,
1339,
436,
1373,
2445,
430,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[C][N][C][=C][Branch2][Branch1][Branch1][C][N][C][=N][C][Branch1][P][N][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][Ring1][=Branch2][=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][=C][C][=Branch1][C][=O][NH1][C][Ring2][Ring2][#Branch1][=O] | Cn1cc(CNc2nc(Nc3ncc([N+](=O)[O-])cn3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)c(=O)[nH]c1=O | [
2,
420,
1318,
2307,
1366,
1401,
1605,
1918,
1406,
1634,
423,
1521,
437,
1339,
1305,
1783,
2111,
430,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 |
[C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][=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][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][Ring2][Ring1] | Cc1ccc(C#N)cc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(C#N)c2)n1 | [
2,
1357,
1863,
1770,
3023,
1484,
1518,
1407,
2270,
1420,
1389,
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][C][=N][N][=C][Branch2][Branch1][=Branch1][C][C][C][N][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][#Branch2][=N][C][Branch2][Ring1][C][N][C][=C][N][N][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][=N][Ring2][Ring1][N][S][Ring2][Ring2][Branch1] | Cc1nnc(CCCNc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3cn4nc(Cl)ccc4n3)n2)s1 | [
2,
1274,
1757,
1516,
1313,
2474,
1593,
1371,
1318,
2138,
2426,
1480,
433,
2082,
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][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=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][C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][=N][Ring2][Ring1][N] | O=C(N[Dy])c1ncc(Br)cc1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2cc(Cl)ccc2F)n1 | [
2,
2668,
1311,
424,
435,
420,
1433,
1323,
1325,
1770,
3004,
2491,
2387,
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][=C][C][Branch1][C][C][=N][C][Branch2][Ring2][P][N][C][=N][C][Branch1][#Branch2][N][C][=C][N][=C][N][=C][Ring1][=Branch1][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][=N][=N][Ring2][Ring1][O][=N][Ring2][Ring2][Ring1] | Cc1cc(C)nc(Nc2nc(Nc3cncnc3)nc(Nc3ccc([N+](=O)[O-])c(C(=O)N[Dy])c3)n2)n1 | [
2,
1349,
1288,
1276,
1458,
1445,
2918,
1484,
2243,
1302,
1641,
1356,
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 |
[O][=C][Branch1][Ring1][N][Dy][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=N][C][Branch2][Ring1][S][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][C][=N][C][Branch1][=N][N][C][=C][C][Branch1][C][O][=C][C][=N][Ring1][#Branch1][=N][Ring2][Ring1][P] | O=C(N[Dy])[C@@H](Cc1cc(F)cc(F)c1)Nc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)nc(Nc2cc(O)ccn2)n1 | [
2,
2668,
1311,
424,
435,
440,
423,
433,
1349,
1982,
2187,
1931,
422,
1331,
1623,
1274,
422,
1318,
2146,
1851,
1511,
1987,
1439,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 |
[C][C][C][C][=C][C][Branch2][Branch1][Branch1][C][N][C][=N][C][Branch1][=C][N][C][C][Branch1][Ring1][C][O][C][C][=C][C][Ring1][#Branch1][=N][C][Branch2][Ring1][Branch2][N][C@H1][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=C][=C][C][=C][Ring2][Ring2][=Branch1][O][Ring2][Ring2][=Branch2] | CC1Cc2cc(CNc3nc(NCC4(CO)CC=CC4)nc(N[C@H](Cc4ccc(C#N)cc4)C(=O)N[Dy])n3)ccc2O1 | [
2,
1274,
1349,
2307,
2592,
2811,
1466,
1634,
423,
421,
1357,
1420,
1455,
421,
1882,
426,
429,
2027,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 |
[C][N][C][=C][Branch2][=Branch1][Branch1][C][Branch2][Branch1][#Branch2][C][N][C][=N][C][Branch2][Ring1][C][N][C][=N][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][=N][C][Branch2][Ring1][Branch2][N][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][S][C][C][C][O][Ring2][Ring2][#Branch1][C][=N][Ring2][Ring2][N] | Cn1cc(C2(CNc3nc(Nc4ncc(F)cc4[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])Cc4ccc(I)cc4)n3)CCCO2)cn1 | [
2,
420,
1318,
1487,
1284,
2465,
1341,
1401,
1515,
1381,
1466,
1634,
1407,
1357,
1284,
451,
1325,
1424,
1845,
2111,
420,
1322,
424,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 |
[O][=C][Branch1][Ring1][N][Dy][C@@H1][Branch2][Ring2][=C][N][C][=N][C][Branch1][S][N][C][C][Branch1][C][F][Branch1][C][F][C][C][C][C][Ring1][Ring1][=N][C][Branch1][P][N][C][C][C][C][=C][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][Ring1][Branch2][=N][Ring2][Ring1][=Branch2][C][C][=C][S][C][=Ring1][Branch1] | O=C(N[Dy])[C@@H](Nc1nc(NCC(F)(F)CC2CC2)nc(NCC23CC=CC(C2)OC3)n1)c1ccsc1 | [
2,
2668,
1311,
424,
435,
440,
1514,
1608,
2884,
2397,
1305,
1837,
1308,
1294,
1329,
1375,
2549,
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][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][N][C][=N][C][Branch1][S][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=N][C][Branch1][=C][N][C][C][C][C][C][C][C][Ring1][Ring1][C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch2] | O=C(N[Dy])c1c(F)cc(F)cc1Nc1nc(NCC2Cc3ccccc3C2)nc(NCC2CCC3CC3C2)n1 | [
2,
2668,
1311,
424,
435,
1567,
1567,
1362,
1608,
1978,
1343,
2569,
2985,
1355,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][C][=C][N][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][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][#C] | Cc1cnc(Cl)cc1Nc1nc(NCc2oc3ccc(F)cc3c2C)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1 | [
2,
2143,
1470,
1631,
1495,
2118,
444,
2415,
1766,
1584,
443,
1394,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 13 |
[C][C][=N][N][=C][Branch2][Branch1][S][C][C][C][N][C][=N][C][Branch2][Ring1][=Branch1][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][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][C][S][Ring2][Ring2][O] | Cc1nnc(CCCNc2nc(Nc3nc(-c4ccc(F)cc4)cs3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)s1 | [
2,
1274,
1757,
1306,
1678,
1454,
2262,
1515,
1989,
1466,
1634,
1407,
1357,
1515,
1597,
433,
1300,
429,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 |
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Branch1][=Branch2][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch1][C][Br][S][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][O][C] | COC(=O)c1ccc(Nc2nc(Nc3nc(C(C)C)c(Br)s3)nc(Nc3ccc([N+](=O)[O-])cc3C(=O)N[Dy])n2)cc1OC | [
2,
1554,
1510,
1359,
1296,
1277,
1440,
1323,
1751,
1408,
1303,
1448,
1568,
1339,
1882,
2582,
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][Branch1][C][F][=C][C][Branch2][Branch1][O][N][C][=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][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][Ring2][C][=C][Ring2][Ring2][#Branch2] | COC(=O)c1cc(F)cc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)n2)c1 | [
2,
1621,
1647,
1704,
1770,
3023,
2675,
1275,
1532,
1344,
1791,
1322,
2038,
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][S][C][Branch2][Branch1][Branch2][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][=O][=N][C][Branch2][Ring1][=Branch1][N][C][=C][Branch1][C][F][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#C][=N][C][Ring2][Ring2][=Branch2][=Ring2][Ring2][Branch1] | Cc1cccc2sc(Nc3nc(Nc4ccc5c(c4)CCCC5=O)nc(Nc4c(F)cc(Br)cc4C(=O)N[Dy])n3)nc12 | [
2,
2270,
1337,
1496,
1359,
1664,
2895,
1418,
1301,
2177,
1455,
438,
1276,
2027,
1847,
423,
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][C][Branch2][Branch1][#Branch1][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][O][Ring1][=Branch2][=N][C][Branch2][Ring1][Ring2][N][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][=N][Ring2][Ring1][=C][=C][Ring2][Ring2][Branch1] | O=C(N[Dy])c1cccc(Nc2nc(NCc3cc(C(F)(F)F)co3)nc(NCc3cnc(-c4ccccc4)o3)n2)c1 | [
2,
2668,
1311,
424,
435,
1473,
1483,
1971,
2250,
1809,
1363,
1615,
1619,
2686,
1379,
1897,
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][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][=N][C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][O][=C][Ring2][Ring2][C] | N#Cc1ccnc(Nc2nc(NCCN3CC[C@@H](O)C3)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)c1 | [
2,
424,
438,
1293,
1276,
1500,
1562,
2967,
1361,
1518,
1326,
1357,
433,
1463,
1287,
1823,
420,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 |
[N][#C][C][Branch2][Branch1][Ring1][N][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][Branch1][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][C][Br][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][O][=N][Ring2][Ring1][=Branch2][C][C][Ring2][Ring1][P] | N#CC1(NC(=O)CNc2nc(NCC3CCCC3)nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)n2)CC1 | [
2,
424,
1336,
1449,
1576,
1445,
2265,
1937,
1323,
1579,
1375,
1274,
2486,
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][N][N][C][=N][C][Branch1][N][N][C][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][=N][C][Branch2][Ring1][C][N][C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][Ring1][=Branch2][=N][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][P][C][=Branch1][C][=O][N][Dy] | COc1cccc(Nc2nc(NCc3ccc[nH]c3=O)nc(NCC3CCC(C(F)F)CC3)n2)c1C(=O)N[Dy] | [
2,
1474,
1549,
1565,
1367,
2008,
2489,
2973,
2521,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 |
[O][=C][Branch1][Ring1][N][Dy][C@@H1][Branch2][Ring2][Branch2][N][C][=N][C][Branch1][S][N][C][C][O][C][C][C][C][=C][S][C][=Ring1][Branch1][Ring1][=Branch2][=N][C][Branch1][O][N][C][=N][C][=N][C][=C][Ring1][=Branch1][Br][=N][Ring2][Ring1][=Branch2][C][C][=C][S][C][=Ring1][Branch1] | O=C(N[Dy])[C@@H](Nc1nc(NCC2OCCc3ccsc32)nc(Nc2ncncc2Br)n1)c1ccsc1 | [
2,
2668,
1311,
424,
435,
440,
1677,
1340,
2865,
1476,
2240,
443,
1375,
2549,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][C][C][C][Branch2][Ring2][P][C][N][C][=N][C][Branch1][=N][N][C][C][=C][NH1][C][=Branch1][C][=O][N][=Ring1][#Branch1][=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][#Branch2][C][Branch1][C][C][O][Ring2][Ring2][C] | CC1CC(CNc2nc(Nc3cc[nH]c(=O)n3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)C(C)O1 | [
2,
1399,
2635,
2087,
2080,
2105,
1746,
2613,
1288,
429,
2445,
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][N][C][=Branch1][C][=O][C][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][#Branch2][N][C@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][=Branch1] | C=CCNC(=O)CNc1nc(NCCC(=O)N2CCN(c3ccccn3)CC2)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1 | [
2,
1293,
1576,
1894,
3033,
1512,
1634,
423,
433,
1349,
1982,
1290,
1690,
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][O][C][=C][C][=Ring1][Branch1][N][C][=N][C][Branch2][Ring1][C][N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][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] | COC(=O)c1occc1Nc1nc(Nc2nc3ccc(Cl)cc3s2)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | [
2,
1365,
1423,
1402,
1341,
2429,
1870,
1406,
1697,
1307,
1399,
1274,
1372,
1287,
1394,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[O][=C][Branch2][Branch1][=C][C][C@@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][C][=N][C][Branch2][Ring1][C][N][C][C][=C][S][C][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch1][#Branch2][N][C][C@@H1][C][C][C][O][Ring1][Branch1][=N][Ring2][Ring1][Branch2][N][Dy] | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2cscc2C(F)(F)F)nc(NC[C@@H]2CCCO2)n1)N[Dy] | [
2,
2668,
1306,
1305,
440,
423,
2030,
1448,
1568,
2051,
3034,
1636,
1498,
1845,
1316,
1403,
424,
435,
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][=C][Branch2][Branch1][Ring2][C][N][C][=N][C][Branch2][Ring1][C][N][C][=N][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][=N][C][Branch2][Ring1][C][N][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][C][C][C][Ring1][Branch1][=N][Ring2][Ring1][N][O][C][=Ring2][Ring2][Ring1][C] | Cc1nc(CNc2nc(Nc3n[nH]c4cc(Cl)ccc34)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)oc1C | [
2,
1274,
1315,
2395,
1341,
2422,
2342,
1371,
1667,
1547,
1316,
1480,
1294,
450,
2146,
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][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][N][N][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][=N][C][Branch2][Ring1][#Branch1][N][C][=N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][#Branch2][S][Ring1][=N][=N][Ring2][Ring1][O] | COC(=O)c1cnccc1Nc1nc(Nc2cc(C)no2)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1 | [
2,
1365,
2404,
1565,
1317,
1288,
2457,
1408,
1725,
1593,
433,
1724,
1356,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[C][O][C][=Branch1][C][=O][C][C][N][=C][Branch2][Branch1][#Branch1][N][C][=N][C][Branch1][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=N][=N][Ring2][Ring1][#C][S][C][=Ring2][Ring2][Branch1][C] | COC(=O)Cc1nc(Nc2nc(NCc3cccc4c3OCO4)nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)n2)sc1C | [
2,
1613,
1315,
1483,
1340,
2902,
1484,
1303,
1368,
1448,
1641,
1394,
1337,
1847,
1284,
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][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][N][C][=N][C][Branch1][=Branch2][N][C][C][=C][Branch1][C][Cl][Cl][=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][Branch2] | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(NCC=C(Cl)Cl)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | [
2,
1349,
1448,
1649,
1346,
2332,
2996,
1766,
1284,
451,
421,
1325,
1339,
428,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][C][Branch1][C][C][C][=N][N][=C][Branch2][Branch1][S][C@H1][C][C@H1][Branch2][Branch1][C][C][N][C][=N][C][Branch1][#C][N][C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][=C][C][=C][S][Ring1][Branch1][=N][Ring2][Ring1][=N][C@H1][Branch1][C][O][C][Ring2][Ring2][Branch1][NH1][Ring2][Ring2][#Branch2] | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(NCCN4CCN(C)CC4)nc(N[C@@H](CC(=O)N[Dy])Cc4cccs4)n3)[C@H](O)C2)[nH]1 | [
2,
1274,
1332,
1757,
2150,
2637,
2113,
1489,
1782,
1363,
1518,
1407,
1357,
1530,
1411,
441,
1488,
2082,
442,
2471,
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][#C][C][=C][C][=C][Branch2][Ring2][N][N][C][=N][C][Branch1][N][N][C][C][=C][C][=N][N][Ring1][Branch1][C][C][=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] | C#Cc1ccc(Nc2nc(NCc3ccnn3CC)nc(Nc3cncc(C(=O)N[Dy])n3)n2)cc1 | [
2,
1831,
1286,
1549,
1565,
1434,
2609,
1371,
1812,
1302,
1465,
1355,
2619,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[C][O][C][=C][N][=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][Branch1][N][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring2][C][N][=C][Ring2][Ring2][=Branch2] | COc1cnc(Nc2nc(NCc3cccc(N4CCOCC4)c3)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)nc1 | [
2,
2392,
1510,
1965,
2210,
1406,
1634,
1407,
2112,
1597,
1611,
434,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 13 |
[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][N][C][=N][C][Branch1][P][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=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] | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCCNC(=O)c2cccnc2)nc(Nc2cc(C(=O)N[Dy])ccc2C(F)(F)F)n1 | [
2,
1621,
1981,
2304,
1687,
1512,
1317,
1584,
1437,
1439,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 11 |
[C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch2][Branch1][#Branch2][N][C][=N][C][Branch2][Ring1][Branch1][N][C][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][=N][C][Branch2][Ring1][=Branch1][N][C][=C][Branch1][C][F][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][P][S][C][Ring2][Ring2][#Branch1][=C][Ring2][Ring2][O] | COC(=O)c1ccc2nc(Nc3nc(NCc4cnn(Cc5ccccc5)c4)nc(Nc4c(F)cc(Br)cc4C(=O)N[Dy])n3)sc2c1 | [
2,
1554,
1315,
1538,
1416,
2771,
1418,
1301,
2177,
1455,
439,
1337,
2111,
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][O][C][=C][C][=C][Branch2][Ring2][S][C][N][C][=N][C][Branch2][Ring1][C][N][C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][S][C][Ring1][#Branch1][=N][C][Branch1][#C][N][C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Ring1][Branch2][=N][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][P][C][#N] | COc1ccc(CNc2nc(NCc3cc4c(s3)CCSC4)nc(N3CC(C(=O)N[Dy])C3)n2)cc1C#N | [
2,
1334,
2405,
1341,
1367,
1953,
1337,
1312,
1968,
1368,
1329,
1375,
2619,
1392,
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][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][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][Branch1][P][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][O][C][C][Ring1][#Branch1][=N][Ring2][Ring1][N][C][=C][Ring2][Ring2][=Branch2] | N#Cc1ccc([C@H](CC(=O)N[Dy])Nc2nc(NCC3(Cc4ccccc4)CC3)nc(Nc3nc4c(s3)COCC4)n2)cc1 | [
2,
424,
438,
1286,
1306,
1634,
1407,
1706,
2784,
2390,
2345,
2589,
2027,
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][C][C][C][Branch2][=Branch1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Branch1][Ring1][N][C][=N][C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][=N][C][Branch2][Ring1][C][N][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][C][C][C][Ring1][Branch1][=N][Ring2][Ring1][=C][=C][Ring2][Ring2][Branch1][C][Ring2][Ring2][=Branch2][=O][C][=Branch1][C][=O][N][Ring2][Ring2][P] | O=C1CCC(N2C(=O)c3cccc(Nc4nc(NCc5cc6ccccc6[nH]c5=O)nc(N[C@@H](C(=O)N[Dy])C5CCCC5)n4)c3C2=O)C(=O)N1 | [
2,
2668,
1313,
1487,
434,
1387,
1473,
1449,
2051,
2829,
1371,
1518,
1302,
1547,
1316,
1998,
1284,
2027,
430,
420,
1280,
1300,
439,
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 |