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][N][C][=N][C][=C][Ring1][Branch1][C][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][Ring1][Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][N] | Cn1cncc1CNc1nc(Nc2c3c(cc4c2CCC4)CCC3)nc(N2CCCC2C(=O)N[Dy])n1 | [
2,
420,
1324,
1669,
2577,
2990,
2569,
1463,
1287,
1480,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 11 |
[C][C][=C][C][N][Branch2][=Branch1][Branch1][C][C][N][C][=N][C][Branch2][Ring1][P][N][C][C][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][O][=N][Ring2][Ring2][#Branch1][C][C][Ring2][Ring2][S] | CC1=CCN(CCNc2nc(NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)nc(Nc3ccc(CC(=O)N[Dy])cc3)n2)CC1 | [
2,
1349,
424,
1487,
1288,
2001,
2844,
1544,
1407,
1398,
1719,
1274,
1300,
433,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][C][=C][Branch2][=Branch1][Ring2][N][C][C][=C][N][=C][N][=C][Branch2][Ring2][N][N][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][Branch1][#Branch2][N][C][=C][N][=C][N][=C][Ring1][=Branch1][=N][Ring2][Ring1][N][NH1][C][=Branch1][C][=O][C][Ring2][Ring2][Ring2][=N][Ring2][Ring2][Branch2][C][=C][Ring2][Ring2][S] | O=C(N[Dy])c1ccc(NCc2cnc3nc(Nc4nc(NCc5ccccc5CN5CCCC5=O)nc(Nc5cncnc5)n4)[nH]c(=O)c3n2)cc1 | [
2,
2668,
1311,
424,
435,
1286,
2196,
1615,
1315,
1549,
1354,
2885,
1636,
2918,
1480,
2282,
1996,
1865,
1327,
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][C][=C][C][Branch2][=Branch1][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][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][C][=N][Ring2][Ring2][=C] | Cc1cc(Nc2nc(Nc3nc(OCc4ccccc4)c4nc[nH]c4n3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)ccn1 | [
2,
1349,
2320,
1927,
1429,
1521,
421,
2108,
1316,
2472,
1466,
1634,
1407,
1357,
1323,
1325,
1719,
1305,
1322,
421,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 |
[C][N][C][=C][C][Branch2][Ring2][O][N][C][=N][C][Branch1][O][N][C][C][C][=C][C][=N][O][Ring1][Branch1][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][=Branch2][=N][Ring2][Ring1][#C] | Cn1ccc(Nc2nc(NCCc3ccno3)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)n1 | [
2,
420,
1317,
1543,
1775,
2917,
2391,
1593,
1375,
1394,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 11 |
[C][N][C][=Branch1][C][=O][C][Branch1][C][O][C][N][C][=N][C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N][=N][C][Branch2][Ring1][Ring2][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][P] | CNC(=O)C(O)CNc1nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | [
2,
2528,
1488,
1927,
2876,
1363,
1518,
1388,
1357,
1321,
1668,
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 |
[C][O][C][=N][C][Branch1][C][C][=N][C][Branch2][Branch1][Branch2][N][C][=N][C][Branch1][S][N][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][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][Ring1][=C][=N][Ring2][Ring2][=Branch1] | COc1nc(C)nc(Nc2nc(NCc3nc(C)c(C)o3)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)n1 | [
2,
2311,
1288,
1276,
1496,
1608,
2153,
1815,
1512,
1634,
423,
433,
1357,
1501,
1771,
1339,
421,
1690,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 |
[C][C][O][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][#C][N][C][C][Branch1][Ring1][O][C][C][C][C][O][C][Ring1][Branch1][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][N] | CCOC(=O)c1ncccc1Nc1nc(NCC(OC)C2CCOC2)nc(Nc2ccc(F)cc2C(=O)N[Dy])n1 | [
2,
2205,
425,
1405,
1489,
2576,
1999,
1544,
1515,
1339,
424,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 12 |
[C][C][=C][Branch2][=Branch1][=Branch2][C@@H1][C@@H1][Branch2][Branch1][#Branch2][C][N][C][=N][C][Branch1][S][N][C][C][C][C][C][N][C][=C][N][=C][Ring1][Branch1][Ring1][=Branch2][=N][C][Branch2][Ring1][O][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][S][Ring1][=N][=N][Ring2][Ring1][#C][C][C][=Branch1][C][=O][N][Ring2][Ring2][#Branch1][C][C][=N][N][Ring2][Ring2][=N][C] | Cc1c([C@@H]2[C@@H](CNc3nc(NCC4CCCn5ccnc54)nc(Nc4nc(C(F)(F)F)c(C(=O)N[Dy])s4)n3)CC(=O)N2C)cnn1C | [
2,
1319,
1487,
434,
440,
440,
2465,
1340,
1540,
1318,
1321,
2333,
1656,
1599,
1437,
421,
1302,
433,
1724,
1394,
1896,
2111,
1274,
1385,
1300,
1276,
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][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Branch2][Ring2][P][N][C][=N][C][Branch1][S][N][C][C][Branch1][=Branch1][S][Branch1][C][C][=O][C][C][C][Ring1][#Branch1][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][C][=C][Ring1][O][=N][Ring2][Ring1][O][=C][Ring2][Ring2][=Branch1] | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCC3(S(C)=O)CCC3)nc(Nc3ccc(-c4cnco4)cc3)n2)c1 | [
2,
1642,
1458,
1608,
1390,
1761,
2292,
1544,
1345,
2756,
2396,
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][C][=C][Branch2][Ring2][S][N][C][=N][C][Branch1][S][N][C][C][Branch1][C][C][Branch1][Ring1][O][C][C][C][C][Ring1][Ring1][=N][C][Branch2][Ring1][C][N][C@H1][C][C][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][Ring1][#Branch2][=N][Ring2][Ring1][#Branch2][C][=N][Ring2][Ring2][C] | COc1cc(C)c(Nc2nc(NCC(C)(OC)C3CC3)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cn1 | [
2,
1423,
1425,
1491,
2490,
2576,
1583,
1371,
1634,
2460,
1302,
2232,
2613,
1597,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][C][S][C][Branch1][C][C][=C][Branch2][Branch1][O][C][N][C][=N][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][C][Ring1][#Branch2][=C][Ring1][=C][=N][C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][S][Ring1][O][=N][Ring2][Ring1][P][C][=Ring2][Ring2][=Branch2][Br] | Cc1sc(C)c(CNc2nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)nc(Nc3nc(-c4cccnc4)cs3)n2)c1Br | [
2,
1274,
1337,
1425,
2466,
1502,
1303,
1275,
1532,
1344,
1791,
1361,
1599,
1687,
1560,
1419,
1439,
420,
1847,
434,
443,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 |
[C][O][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Branch2][Ring2][=C][N][C][=N][C][Branch1][=N][N][C][C][Branch1][C][F][C][C][O][C][Ring1][=Branch1][=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][Ring2][Ring1][#Branch2][C][=N][Ring2][Ring2][Branch1] | COc1cc(C(=O)N[Dy])c(Nc2nc(NCC3(F)CCOC3)nc(Nc3ccc(C#N)cc3[N+](=O)[O-])n2)cn1 | [
2,
1505,
1514,
1610,
2932,
1544,
2999,
2613,
1652,
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][Branch1][C][F][C][Branch2][Ring2][P][N][C][=N][C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=N][Ring1][#Branch1][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][O][F][=N][Ring2][Ring1][O][=C][Ring2][Ring2][Ring1] | Cc1ccc(F)c(Nc2nc(Nc3cccc(F)n3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)c1 | [
2,
1357,
1451,
1458,
1374,
1342,
1301,
1417,
1353,
1574,
1302,
1376,
432,
1823,
422,
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][Branch2][Branch1][Ring2][N][C][=N][C][Branch1][P][N][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=N][C][Branch2][Ring1][Branch1][N][C][C][C][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][O][Ring1][#Branch2][=N][Ring2][Ring1][N][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring2][Ring2][#Branch1][O][C] | COc1cc(Nc2nc(NCCC3CC(=O)N(C)C3)nc(NCC3CCC(C(=O)N(C)C)O3)n2)c(C(=O)N[Dy])cc1OC | [
2,
1423,
1459,
2458,
2322,
1406,
1540,
1722,
2192,
1310,
1344,
2101,
1723,
431,
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 |
[O][=C][Branch1][Ring1][N][Dy][C@H1][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][=C][N][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][=N][C][Branch2][Ring1][C][N][C][=N][C][Branch1][C][F][=N][C][N][=C][NH1][C][Ring1][#Branch2][=Ring1][Branch1][=N][Ring2][Ring1][=N] | O=C(N[Dy])[C@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCc2cn3cc(Br)ccc3n2)nc(Nc2nc(F)nc3nc[nH]c23)n1 | [
2,
2668,
1311,
424,
435,
441,
423,
421,
1357,
1869,
2500,
1323,
2068,
1829,
1301,
1276,
2108,
1344,
1402,
1411,
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][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Branch1][Branch1][C][=C][S][C][Branch2][Ring2][#Branch2][N][C][=N][C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][Br][=N][Ring1][#Branch1][=N][C][Branch1][#C][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=Branch2][=N][Ring2][Ring1][#C][C][=C][Ring2][Ring2][Branch1] | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(NCc4cccc(Br)n4)nc(N4CCOC[C@@H]4C(=O)N[Dy])n3)n2)cc1 | [
2,
420,
1391,
1280,
1286,
1493,
1275,
1337,
1573,
1358,
1563,
1323,
1417,
1968,
1294,
440,
1372,
1287,
1375,
1394,
2665,
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][C][Branch2][Ring2][N][N][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][Branch1][=N][C][Branch2][Ring1][Ring2][N][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][Ring1][N][=N][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][P][C][=Branch1][C][=O][N][Dy] | COc1cccc(Nc2nc(NCC3CCCC3)nc(Nc3nc(-c4ccccc4C)cs3)n2)c1C(=O)N[Dy] | [
2,
1474,
1549,
1445,
2265,
2616,
1275,
433,
1410,
2521,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 11 |
[O][=C][Branch1][Ring1][N][Dy][C@@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][=N][C][Branch1][P][N][C][C][C][C][C][C][Branch1][Branch1][C][O][Ring1][#Branch1][C][Ring1][Branch2][=N][C][Branch1][#C][N][C][=C][C][=C][N][=C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][Ring2][Ring1][#Branch2] | O=C(N[Dy])[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCC23CCCC(CO2)C3)nc(Nc2ccc3ncoc3c2)n1 | [
2,
2668,
1311,
424,
435,
2168,
427,
1357,
1468,
1346,
2575,
2290,
1659,
2998,
1355,
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][N][=C][Branch2][Ring2][#C][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][C][C][C][Ring1][O][=N][C][Branch1][=N][N][C][C][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][=N][Ring2][Ring1][O][C][=N][Ring2][Ring2][C] | COc1cnc(Nc2nc(NCC3(CC(=O)N[Dy])CCCCC3)nc(Nc3cc[nH]c(=O)c3)n2)cn1 | [
2,
2392,
1500,
1631,
1407,
1547,
1419,
2543,
2282,
2105,
1811,
1597,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 13 |
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Branch1][=Branch1][N][C][=N][C][Branch2][Ring1][C][N][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][N][Ring1][Branch2][C][=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][=C][Ring2][Ring2][=Branch1][O][C] | COC(=O)c1ccc(Nc2nc(NCC3CCC4(CC4)CN3C)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)cc1OC | [
2,
1554,
1516,
1878,
2300,
1633,
1950,
1406,
1634,
423,
1521,
437,
1339,
438,
2446,
1294,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][=N][N][C][=N][C][Branch1][P][N][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][Ring1][Branch1][=N][C][Branch1][#C][N][C][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][=N][Ring2][Ring1][#Branch2][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring2][Ring2][=Branch1] | Cc1cc(C)c(Nc2nc(NCC(=O)NC3(C#N)CC3)nc(NCc3nc(C)ccc3O)n2)c(C(=O)N[Dy])c1 | [
2,
1705,
1542,
1492,
2943,
1968,
2562,
429,
2685,
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][F][=N][C][=C][Ring1][#Branch1][C][N][C][=N][C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][=N][C][Branch2][Ring1][Branch1][N][C@H1][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][S] | Cc1cc(F)ncc1CNc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | [
2,
1349,
1301,
2279,
1624,
2949,
1406,
1634,
1962,
1399,
1274,
1372,
1287,
1424,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[C][N][C][=N][C][=C][Ring1][Branch1][C][Branch2][Ring2][=N][C][N][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][C][Branch1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1][=N][Ring2][Ring1][Branch2][N][C][C][C][C][Ring1][Branch1] | Cn1cncc1C(CNc1nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)nc(Nc2nncs2)n1)N1CCCC1 | [
2,
420,
1324,
1669,
1304,
1276,
2514,
1323,
1579,
1572,
2931,
1403,
1578,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[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][=N][Ring1][N][=N][C][Branch2][Ring2][#Branch2][N][C][=N][C][=N][C][=C][Branch2][Ring1][Ring1][C][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][#Branch2][N][=C][Ring2][Ring1][C][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch1][=N][Ring2][Ring2][O] | Cc1ccc(C#N)cc1Nc1nc(Nc2ccc(N3CCOCC3)cn2)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1 | [
2,
1357,
1863,
1770,
2769,
1276,
1573,
1281,
1433,
1283,
2013,
1303,
1593,
1315,
1413,
2793,
427,
1312,
2495,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 |
[O][=C][Branch1][Ring1][N][Dy][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=N][C][Branch1][S][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=N][Ring1][Branch2][=N][C][Branch1][O][N][C][=N][C][=C][NH1][C][Ring1][=Branch1][=O][=N][Ring2][Ring1][#Branch1] | O=C(N[Dy])[C@@H]1CCCN1C(=O)[C@@H]1CCCN1c1nc(Nc2ccc(Br)c(F)n2)nc(Nc2ncc[nH]c2=O)n1 | [
2,
2668,
1311,
424,
435,
440,
1715,
1463,
1278,
440,
1715,
1463,
1862,
1323,
1384,
1435,
1954,
2008,
1447,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 |
[C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][C][=N][Ring1][O][=N][C][Branch2][Ring1][O][N][C@@H1][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][C] | Cc1c(Br)cccc1Nc1nc(Nc2cc(N3CCCC3)ccn2)nc(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | [
2,
1853,
1525,
2272,
2238,
1305,
2145,
1656,
1697,
2030,
1448,
1568,
2610,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 14 |
[O][=C][Branch1][Ring1][N][Dy][C@H1][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][=N][C][Branch2][Ring1][=Branch2][N][C][=N][NH1][C][=C][Branch1][C][Cl][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=N][Ring1][#Branch2][=N][Ring2][Ring1][=C] | O=C(N[Dy])[C@H](Cc1ccsc1)Nc1nc(Nc2cc(F)c(F)c(F)c2)nc(Nc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)n1 | [
2,
2668,
1311,
424,
435,
441,
1326,
1274,
1275,
1682,
2272,
2739,
1484,
1653,
2520,
1275,
1448,
1291,
1465,
1379,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 |
[C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][Ring1][O][=N][C][Branch2][Ring1][=Branch2][N][C@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][Ring2][Ring2][Ring1] | COc1cc(Br)ccc1Nc1nc(NCc2nnc(-c3ccncc3)[nH]2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | [
2,
1423,
2284,
2319,
1990,
2263,
1484,
1634,
1407,
1357,
1863,
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 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][N][C][=N][C][Branch1][#Branch2][N][C][C][=C][N][=N][S][Ring1][Branch1][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=C][C][=C][Ring1][N][N+1][=Branch1][C][=O][O-1][=N][Ring2][Ring1][=N] | O=C(N[Dy])c1ccc(-n2cccn2)cc1Nc1nc(NCc2cnns2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | [
2,
2668,
1311,
424,
435,
1286,
1345,
1317,
1577,
1398,
1445,
2100,
2356,
1484,
2822,
1411,
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][NH1][N][=C][Ring1][Branch1][N][C][=N][C][Branch1][#Branch2][N][C][C][C][=N][NH1][C][=Ring1][Branch1][=N][C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][Branch2] | CCOC(=O)c1c[nH]nc1Nc1nc(NCc2cn[nH]c2)nc(Nc2ccc(C(=O)N[Dy])cc2)n1 | [
2,
2200,
2631,
2389,
2253,
2391,
1593,
1403,
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][Branch1][Ring1][N][Dy][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][N][C][=N][C][Branch1][=Branch2][N][C][=N][N][=N][NH1][Ring1][Branch1][=N][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][=N][Ring2][Ring1][Branch1] | O=C(N[Dy])c1cc2ccccc2cc1Nc1nc(Nc2nnn[nH]2)nc(Nc2ccc(Cl)cc2F)n1 | [
2,
2668,
1311,
424,
435,
1286,
1405,
1346,
1599,
1324,
424,
1871,
1638,
2241,
2127,
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@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][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][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][=N][Ring2][Ring1][=Branch2] | O=C(N[Dy])[C@@H](Cc1ccc(I)cc1)Nc1nc(NCc2cc3ccccc3[nH]c2=O)nc(Nc2nccs2)n1 | [
2,
2668,
1311,
424,
435,
440,
423,
2029,
1284,
451,
1325,
2051,
2829,
1572,
2203,
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][C][=C][C][Branch1][C][C][=C][Branch2][Branch1][Ring2][N][C][=N][C][Branch1][P][N][C][C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring2][Ring1][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring2][Ring2][#Branch2] | Cc1cc(C)c(Nc2nc(NCCCOc3cccc(F)c3)nc(NCc3cccc(C(F)(F)F)c3)n2)c(C(=O)N[Dy])c1 | [
2,
1705,
1459,
1492,
3003,
1406,
1563,
1468,
1369,
2467,
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][N][C][C][N][Branch2][=Branch1][Ring1][C][=Branch1][C][=O][C][N][C][=N][C][Branch2][Ring1][Branch1][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][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][Ring1][C][C][Ring2][Ring2][=N] | CN1CCN(C(=O)CNc2nc(NCCCNC(=O)c3ccc(F)cc3)nc(N[C@H](Cc3cc(F)cc(F)c3)C(=O)N[Dy])n2)CC1 | [
2,
420,
2381,
2463,
1499,
420,
1416,
1331,
1787,
1515,
1512,
1634,
423,
433,
1349,
1982,
2585,
1274,
1300,
425,
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][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=N][C][Branch1][P][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][S] | Cc1cccnc1NC(=O)CCNc1nc(NCCNC(=O)c2cccnc2)nc(N[C@@H](Cc2ccccc2F)C(=O)N[Dy])n1 | [
2,
1357,
1414,
1387,
1274,
2304,
1687,
1406,
1697,
1521,
432,
1339,
433,
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][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][N][C][=N][C][Branch1][N][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][F][=N][C][Branch1][=C][N][C][C][Branch1][Ring1][C][O][C][C][=C][C][Ring1][#Branch1][=N][Ring2][Ring1][Branch2] | O=C(N[Dy])[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCc2ncccc2F)nc(NCC2(CO)CC=CC2)n1 | [
2,
2668,
1311,
424,
435,
441,
1283,
431,
1319,
1301,
2343,
1301,
2969,
432,
1565,
2995,
1944,
1980,
2811,
1403,
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 |
[N][#C][C][=C][C][=C][Branch2][Branch1][Branch1][N][C][=N][C][Branch1][#C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][O][=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][#C][C][=C][Ring2][Ring2][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | N#Cc1ccc(Nc2nc(Nc3ccc(F)cc3CO)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)cc1C(F)(F)F | [
2,
424,
438,
1286,
1493,
2007,
1515,
1310,
1466,
1518,
1407,
1357,
1284,
451,
1325,
1394,
1327,
1277,
1661,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 |
[C][C][Branch2][Branch1][=C][C][C][N][C][=N][C][Branch2][Ring1][Ring2][N][C][C@][Branch1][Ring1][C][O][C][O][C][C@H1][C][C][C][N][Ring1][Branch1][Ring1][O][=N][C][Branch2][Ring1][=Branch2][N][C@@H1][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=N][Ring2][Ring2][Ring1][S][Branch1][C][C][=O] | CC(CCNc1nc(NC[C@]2(CO)COC[C@H]3CCCN32)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1)S(C)=O | [
2,
1274,
1948,
1274,
1354,
1279,
453,
1311,
2399,
441,
1715,
422,
1382,
1484,
1518,
1407,
1357,
1863,
1490,
1761,
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][N][=N][S][C][=Ring1][Branch1][C][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][=C][Branch1][C][F][C][=C][C][Branch1][C][Br][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=C] | Cc1nnsc1CNc1nc(NCc2nc3cnccc3s2)nc(Nc2c(F)ccc(Br)c2C(=O)N[Dy])n1 | [
2,
1274,
424,
425,
1992,
1827,
2404,
1751,
1418,
1301,
1293,
1323,
1389,
1339,
421,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][C][=C][C][Branch2][Ring2][S][N][C][=N][C][Branch2][Ring1][#Branch1][N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][=N][C][Branch1][O][N][C][S][C][=C][C][=Ring1][Branch1][C][#N][=N][Ring2][Ring1][N][=N][C][=N][Ring2][Ring2][Ring1] | Cc1cc(Nc2nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)nc(Nc3sccc3C#N)n2)ncn1 | [
2,
1349,
1491,
1624,
1317,
1584,
1499,
429,
2540,
2031,
448,
1480,
1276,
1490,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[O][=C][C][C][C][Branch2][=Branch1][Branch1][N][C][C][=C][Branch2][Branch1][C][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2][O][=N][C][Branch1][P][N][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][C][C][Ring1][=Branch2][=N][Ring2][Ring1][N][C][=C][C][=C][Ring2][Ring2][Ring1][C][Ring2][Ring2][=Branch1][=O][C][=Branch1][C][=O][N][Ring2][Ring2][=C] | O=C1CCC(N2Cc3c(Nc4nc(NCC5CCCC6(CCC6)C5O)nc(NC5(C(=O)N[Dy])CCCC5)n4)cccc3C2=O)C(=O)N1 | [
2,
2668,
1313,
1487,
423,
1314,
1481,
1359,
2768,
1689,
1302,
2538,
1289,
1303,
1995,
420,
2074,
430,
420,
1280,
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
] | [
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][=Branch1][C][=O][C][=C][N][=C][C][Branch2][=Branch1][Ring1][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][Ring1][#Branch2][=N][C][Branch2][Ring1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][=N][Ring2][Ring2][=Branch1][=C][Ring2][Ring2][=N] | COC(=O)c1cncc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccccc3N3CCN(C(=O)OC(C)(C)C)CC3)n2)c1 | [
2,
1365,
2023,
2463,
1359,
1540,
1302,
2232,
1874,
1303,
1333,
1285,
2368,
425,
1690,
1328,
425,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 |
[C][O][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][#Branch2][N][C][=N][C][Branch1][=C][N][C][C][=Branch1][C][=O][N][C][C][C][O][Ring1][Branch1][=N][C][Branch1][=Branch2][N][C][=N][C][=N][S][Ring1][Branch1][=N][Ring2][Ring1][Branch1] | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCC(=O)N2CCCO2)nc(Nc2ncns2)n1 | [
2,
1702,
1562,
1464,
1310,
1316,
1572,
1281,
2356,
2127,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 11 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][C][Branch2][Ring2][O][N][C][=N][C][Branch1][S][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][C][Branch1][=C][N][C][C][Branch1][Ring1][C][O][C][C][O][C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][P][Br] | O=C(N[Dy])c1cc(Nc2nc(NCc3nc4ccccc4s3)nc(NCC3(CO)CCOC3)n2)ccc1Br | [
2,
2668,
1311,
424,
435,
1293,
1543,
2524,
1751,
1944,
1980,
2271,
1355,
421,
2619,
443,
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][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring2][=N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][C][Branch2][Ring1][=Branch2][N][C][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][C][Branch1][Ring1][O][C][C][Ring1][=Branch1][C][Ring1][=C][=N][Ring2][Ring1][Branch2][=C][Ring2][Ring1][#C] | CCCCOc1ccc(F)c(-c2cc(C(=O)N[Dy])cc(N3CC[C@H](NC(=O)C4CC(OC)C4)C3)n2)c1 | [
2,
1399,
1495,
1451,
1542,
1352,
1305,
1283,
434,
1285,
441,
423,
433,
1387,
1313,
1360,
1372,
2045,
2658,
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][O][C][=C][C][Branch1][Ring1][C][#N][=C][Branch1][C][F][C][=C][Ring1][=Branch2][N][C][=N][C][Branch1][P][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Br][=N][C][Branch1][P][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][#Branch2] | COc1cc(C#N)c(F)cc1Nc1nc(Nc2cc(F)c(F)cc2Br)nc(NC(CC(C)C)C(=O)N[Dy])n1 | [
2,
1423,
2367,
1301,
1568,
1366,
1317,
2764,
1826,
1355,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 11 |
[C][O][C][=C][C][=C][Branch2][Branch1][=Branch1][C][N][C][=N][C][Branch2][Ring1][C][N][C][=C][C][=N][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Ring1][#Branch2][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][=N][Ring2][Ring1][N][C][Branch1][C][C][=C][Ring2][Ring2][Branch1][O][C] | COc1ccc(CNc2nc(Nc3ccnc(C(=O)N[Dy])c3)nc(Nc3ccc4c(c3)CC(=O)N4)n2)c(C)c1OC | [
2,
1655,
1277,
1341,
2216,
1302,
1369,
1363,
2797,
1814,
1288,
1897,
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][O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][Branch2][Ring2][P][N][C][=N][C][Branch1][#C][N][C][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][=N][C][Branch2][Ring1][Ring2][N][C][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N][=N][Ring2][Ring1][=N][=C][Ring2][Ring2][Branch2] | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3nc(C)ccc3O)nc(Nc3nccc(-c4cccnc4)n3)n2)c1 | [
2,
1673,
1458,
1489,
2562,
429,
1363,
2855,
2372,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 |
[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=N][C][Branch1][P][N][C][C][=C][Branch1][C][C][S][C][Branch1][C][C][=C][Ring1][#Branch1][Br][=N][C][Branch2][Ring1][=Branch1][N][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][C][Branch1][C][C][=C][Ring1][O][C][=N][Ring2][Ring1][=N] | CCOC(=O)c1cccnc1Nc1nc(NCc2c(C)sc(C)c2Br)nc(Nc2c(C(=O)N[Dy])ccc(C)c2C)n1 | [
2,
1508,
1687,
1366,
1938,
1337,
2044,
443,
1899,
1411,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 11 |
[C][O][C][=C][C][Branch2][Branch1][N][C][N][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][=C][C][=C][Branch1][=N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring2][C][=C][Branch1][C][Br][C][=N][Ring2][Ring2][O] | COc1cc(CNc2nc(NCc3ccc(-c4c[nH]c(=O)[nH]c4=O)cc3)nc(Nc3ccc(C)cc3C(=O)N[Dy])n2)c(Br)cn1 | [
2,
1423,
2485,
2116,
1433,
2277,
1753,
1765,
1544,
1529,
1290,
1322,
1275,
2003,
2495,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 |
[C][C][=C][Branch2][Ring2][=N][C][N][C][=N][C][Branch1][=C][N][C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=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][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring2][Ring2][Branch1][Ring1][#Branch1] | Cc1c(CNc2nc(NCc3n[nH]c(=O)n3C)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)oc2ccc(F)cc12 | [
2,
1319,
1304,
1276,
1358,
1370,
2080,
1372,
1378,
1634,
1275,
440,
1368,
1343,
1375,
1960,
1327,
1311,
431,
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][Ring2][C][Branch2][Branch1][Branch2][C][N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][Br][=C][Ring1][#Branch2][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][=C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring2][=N][O][C] | COc1ccc(C(CNc2nc(Nc3ccc([N+](=O)[O-])c(Br)c3)nc(Nc3ccc(C#N)cc3C(=O)N[Dy])n2)N2CCOCC2)cc1OC | [
2,
1334,
2196,
420,
2375,
1770,
2907,
1671,
1420,
1455,
421,
1467,
1327,
2409,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 15 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=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][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][=N][Ring2][Ring1][=N] | O=C(N[Dy])c1ccc(Br)c(F)c1Nc1nc(NCc2ccc[n+]([O-])c2)nc(Nc2ccc(N3CCOCC3=O)cc2)n1 | [
2,
2668,
1311,
424,
435,
1286,
1323,
2218,
1916,
447,
1284,
446,
1430,
2062,
2898,
1411,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[O][=C][Branch1][Ring1][N][Dy][C@H1][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=N][C][Branch1][=C][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=N][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][=N][Ring2][Ring1][=C] | O=C(N[Dy])[C@H](Cc1cccs1)Nc1nc(Nc2c(F)cccc2F)nc(Nc2cc3cccnc3c3ncccc23)n1 | [
2,
2668,
1311,
424,
435,
441,
1326,
1357,
1530,
1358,
1318,
2807,
2012,
1275,
1816,
1660,
422,
2037,
1379,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 |
[O][=C][Branch2][Branch1][Branch2][C][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][N][C][=N][C][Branch1][=N][N][C][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][=N][C][Branch1][=C][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][=N][Ring2][Ring1][#Branch1][N][Dy] | O=C(C[C@@H](Cc1ccc(I)cc1)Nc1nc(NC[C@@H]2CCC(=O)N2)nc(Nc2ncc(Cl)cc2F)n1)N[Dy] | [
2,
2668,
1496,
1713,
423,
2029,
1284,
451,
1325,
1374,
2763,
2060,
2241,
1447,
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 |
[O][=C][Branch2][Branch1][C][N][C][C][N][C][=N][C][Branch2][Ring1][C][N][C][=N][C][Branch1][C][Br][=C][N][C][=C][N][=C][Ring1][#Branch2][Ring1][Branch1][=N][C][Branch1][#C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][O][C][=C][C][=N][NH1][Ring1][Branch1] | O=C(NCCNc1nc(Nc2nc(Br)cn3ccnc23)nc(N2CCCC[C@H]2C(=O)N[Dy])n1)c1ccn[nH]1 | [
2,
2668,
1481,
1285,
1341,
1281,
2425,
1383,
1338,
441,
1372,
1287,
1356,
1293,
1871,
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][N][=C][Branch2][Ring2][=N][N][C][=N][C][Branch1][=N][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=N][C][Branch2][Ring1][C][N][C][=N][C][Branch1][C][Cl][=C][C][=C][NH1][C][Ring1][Branch1][=N][Ring1][#Branch2][=N][Ring2][Ring1][=Branch2][S][Ring2][Ring1][#C] | O=C(N[Dy])c1cnc(Nc2nc(Nc3ncc(F)cn3)nc(Nc3nc(Cl)c4cc[nH]c4n3)n2)s1 | [
2,
2668,
1311,
424,
435,
1537,
1542,
1374,
1401,
1451,
1417,
2682,
2641,
2103,
1375,
433,
1413,
438,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 |
[C][O][C][=C][C][=C][Branch2][Branch1][C][N][C][=N][C][Branch1][=Branch2][N][C][C][=N][NH1][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][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=N][Ring2][Ring1][N][C][=C][Ring2][Ring2][Ring1][N+1][=Branch1][C][=O][O-1] | COc1ccc(Nc2nc(Nc3cn[nH]c3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)cc1[N+](=O)[O-] | [
2,
1334,
1481,
1599,
1370,
1373,
1402,
1656,
1634,
1407,
1473,
1448,
1479,
2589,
1995,
1381,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 |
[C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][C][Ring1][#Branch2][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][C][=N][Ring1][O][=N][Ring2][Ring1][=C] | COc1cc(Br)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(N3CCCC3)ccn2)n1 | [
2,
1423,
2284,
1359,
1540,
1302,
2232,
1766,
2238,
1305,
2145,
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 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][C][=C][Branch2][Branch1][#Branch2][N][C][=N][C][Branch2][Ring1][Branch2][N][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][C][C][Ring1][=N][=N][C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O][=N][Ring2][Ring1][P][N][=C][Ring2][Ring2][Branch2] | O=C(N[Dy])c1ccc(Nc2nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)nc(Nc3cccc(N4CCCC4)c3)n2)nc1 | [
2,
2668,
1311,
424,
435,
1286,
1538,
1502,
1711,
1660,
1869,
1399,
1724,
2572,
2238,
1376,
1439,
1611,
428,
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][Branch2][Ring2][S][C][N][C][=N][C][Branch1][=C][N][C][NH1][C][=Branch1][C][=O][N][=C][C][=Ring1][#Branch1][F][=N][C][Branch2][Ring1][Ring1][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Dy][=N][Ring2][Ring1][O][N][=C][Ring2][Ring2][Ring1] | N#Cc1ccc(CNc2nc(Nc3[nH]c(=O)ncc3F)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)nc1 | [
2,
424,
438,
1286,
2405,
1358,
1279,
2080,
1305,
2105,
432,
1361,
1318,
2042,
1339,
429,
1611,
422,
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][Branch2][Ring2][Branch2][N][C][=N][C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][C][Branch1][N][N][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=N][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][N][Dy] | COC(=O)CC(Nc1nc(Nc2nc3ccccc3s2)nc(Nc2cccnc2OC)n1)C(=O)N[Dy] | [
2,
1613,
1677,
1364,
1936,
1751,
1503,
2073,
1294,
1541,
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][=N][N][Branch1][C][C][C][=N][C][=C][Branch2][Ring2][=Branch2][C][N][C][=N][C][Branch1][S][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Dy][=N][C][Branch1][O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring2][Branch1][Ring2][Ring1][P] | Cc1nn(C)c2ncc(CNc3nc(Nc4cccnc4C(=O)N[Dy])nc(Nc4ncccc4F)n3)cc12 | [
2,
1274,
1385,
1332,
1433,
1626,
420,
2005,
1321,
1668,
1476,
1324,
2247,
1375,
1327,
1395,
2057,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 |
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Branch1][#Branch2][N][C][=N][C][Branch2][Ring1][C][N][C][N][=C][C][=C][Branch1][C][Br][C][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2][=N][C][Branch2][Ring1][=Branch2][N][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][N][F][=N][Ring2][Ring1][#C][C][=C][Ring2][Ring2][=Branch1][C] | COC(=O)c1ccc(Nc2nc(Nc3nc4cc(Br)ccn4n3)nc(Nc3c(C(=O)N[Dy])cc(Cl)c(Br)c3F)n2)cc1C | [
2,
1554,
1538,
1341,
2022,
2177,
1679,
2417,
1484,
1318,
1302,
1275,
1501,
1323,
1472,
432,
1394,
1327,
1277,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 |
[C][C][=C][S][C][Branch2][Branch1][=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][Ring1][Ring1][N][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][Dy][C][C][C][C][C][Ring1][O][=N][Ring2][Ring1][P][=N][Ring2][Ring2][#Branch1] | Cc1csc(Nc2nc(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)nc(NC3(CC(=O)N[Dy])CCCCC3)n2)n1 | [
2,
1319,
1337,
1948,
2194,
2313,
439,
1436,
1279,
1320,
1765,
1361,
1974,
1547,
1419,
1439,
1719,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 |
[C][O][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][Dy][=C][Branch1][C][N][C][=C][Ring1][O][N][C][=N][C][Branch1][O][N][C][=N][C][=N][C][=C][Ring1][=Branch1][Br][=N][C][Branch1][P][N][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][=N][Ring2][Ring1][Branch2] | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(Nc2ncncc2Br)nc(Nc2c(C)cc(O)cc2C)n1 | [
2,
1693,
1429,
2240,
443,
2570,
1511,
2443,
1403,
3
] | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
1,
0,
0,
0,
0,
0,
0,
0,
0,
1
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 10 |
[O][=C][Branch1][Ring1][N][Dy][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1][N][C][=N][C][Branch1][=N][N][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][F][=N][C][Branch1][#Branch2][N][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | O=C(N[Dy])c1cccc(I)c1Nc1nc(NCCc2ccncc2F)nc(Nc2cnccn2)n1 | [
2,
2668,
1311,
424,
435,
1473,
1284,
451,
1430,
1610,
1558,
432,
1636,
2893,
1447,
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 |