Unnamed: 0 int64 0 5.52k | CID int64 237 138M | SID int64 103M 405M | SMILES stringlengths 19 321 | target int64 0 2 |
|---|---|---|---|---|
5,500 | 71,716,078 | 164,127,714 | C[C@@H]1C[C@H]2CC[C@@H](O2)[C@@H](C(=O)O[C@H](C[C@@H]3CC[C@@H](O3)[C@H](C(=O)O[C@@H](C[C@H]4CC[C@H](O4)[C@@H](C(=O)O[C@H](C[C@@H]5CC[C@@H](O5)[C@H](C(=O)O1)C)C)C)C)C)C)C | 1 |
5,501 | 136,259,894 | 164,130,550 | CC1=CC(=C(C=C1)OC)N2C(=CC(=C2C)/C=C\3/C(=C(C(=N3)C)C(=O)OC)O)C | 0 |
5,502 | 71,716,694 | 164,130,569 | C1=CC(=CC=C1CCC2=CN=C3C(=N2)C(=NC(=N3)N)N)C(=O)N[C@H](CCC(=O)O)C(=O)O | 1 |
5,503 | 71,718,521 | 164,139,034 | C[C@@H]1[C@H]([C@]23C(=O)C4=C([C@H]([C@]2(O3)[C@@H]([C@]1(C(=O)[C@H]5[C@@H](O5)C)O)O)OC)C(=CC=C4)OC)O | 1 |
5,504 | 688,077 | 164,147,365 | CC[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)O | 1 |
5,505 | 73,345,333 | 174,484,824 | C[N+]1=CC=C(C=C1)C=CC=CC2=CC=C(C=C2)N(C)C.[O-]Cl(=O)(=O)=O | 1 |
5,506 | 6,323,519 | 174,490,274 | CCCC[C@@H](C)[C@H]([C@H]1C(=O)N[C@H](C(=O)N([C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)SC)C)C(C)C)O | 1 |
5,507 | 91,851 | 174,494,704 | CCOC(=O)C1=NC2=NC(=CC(=O)N2N1)C | 0 |
5,508 | 664,284 | 174,494,722 | CCN1CCCC1CNC2=NC=NC3=C2NC4=C3C=C(C=C4)F | 1 |
5,509 | 73,351,441 | 174,505,299 | CC(=O)N/C(=C(/SC)\Cl)/[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[O-]Cl(=O)(=O)=O | 1 |
5,510 | 73,352,903 | 174,510,426 | CC1=CC(=[N+]2C(=N1)C3=CC=CC=C3C(=N2)N)C.[O-]Cl(=O)(=O)=O | 1 |
5,511 | 2,999,370 | 174,515,422 | CC1=C2C(C3=C(CC(CC3=O)(C)C)NC2=NN1)C4=CC=C(C=C4)OC | 0 |
5,512 | 2,850,825 | 174,515,452 | C1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NC4=CC(=CC=C4)O | 1 |
5,513 | 135,460,463 | 174,520,489 | CC1=CC(=C(N1C2=CC=CC=C2F)C)/C=C/3\C(=C(C(=N3)C)C(=O)OC)O | 0 |
5,514 | 16,682,486 | 174,520,504 | C1COCCN1C2=CC3=[N+](C4=CC=CC=C4N=C3C=C2)CCO.[O-]Cl(=O)(=O)=O | 1 |
5,515 | 2,830,281 | 174,520,688 | CC1=NC(=C(O1)SCC2=CC=CC=C2)[P+](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5.[O-]Cl(=O)(=O)=O | 1 |
5,516 | 73,355,987 | 174,520,689 | C[N+]1=C2C=C(C=CC2=NC3=CC=CC=C31)NC4CCCCC4N.[O-]Cl(=O)(=O)=O | 1 |
5,517 | 54,611,379 | 194,175,507 | CC1CC2(C(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)N)C)C)C)NC1)O.Cl | 1 |
5,518 | 90,663,678 | 242,583,484 | C1=CC(=CC(=C1)[N+](=O)[O-])NC2C(=O)NC(=O)N2N | 1 |
5,519 | 135,843,364 | 242,584,336 | CC1=CC(=O)N(N1)C2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4O | 1 |
5,520 | 45,488,392 | 242,584,337 | CC1=C(C(=O)N(N1)C2=CC=CC=C2)C(=O)CN(C(C)C)C(=O)C3=CC4=C(C=C3)OCO4 | 0 |
5,521 | 80,467 | 242,611,572 | C1=CC(=CC=C1C(=N)N)OCCCOC2=CC=C(C=C2)C(=N)N.Cl.Cl | 1 |
5,522 | 12,302,978 | 242,611,800 | CC(CCCNC1=C2C(=CC(=C1)OC)C=CC=N2)N.Cl.Cl | 1 |
5,523 | 3,090,732 | 404,719,310 | C1C(CC(OC1C2=CC=CC=C2)C3=CC=CC=C3)C4CC(OC(C4)C5=CC=CC=C5)C6=CC=CC=C6 | 1 |
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