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/toy_data/ddi.txt
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| a | b/toy_data/ddi.txt | ||
|---|---|---|---|
| 1 | CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)[O-])C CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 528 |
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| 2 | CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)[O-])C CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 420 |
||
| 3 | CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)[O-])C CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 464 |
||
| 4 | CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)[O-])C CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 1100 |
||
| 5 | CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)[O-])C CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 207 |
||
| 6 | CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)[O-])C CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 72 |
||
| 7 | CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)[O-])C CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3 249 |
||
| 8 | C(OC(C(F)(F)F)C(F)(F)F)F CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N 853 |
||
| 9 | C(OC(C(F)(F)F)C(F)(F)F)F CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N 841 |
||
| 10 | C(OC(C(F)(F)F)C(F)(F)F)F CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N 830 |
||
| 11 | C(OC(C(F)(F)F)C(F)(F)F)F CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N 1236 |
||
| 12 | C(OC(C(F)(F)F)C(F)(F)F)F CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N 1221 |
||
| 13 | C(OC(C(F)(F)F)C(F)(F)F)F CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N 267 |
||
| 14 | C(OC(C(F)(F)F)C(F)(F)F)F CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N 523 |
||
| 15 | C(OC(C(F)(F)F)C(F)(F)F)F CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N 1033 |
||
| 16 | C(OC(C(F)(F)F)C(F)(F)F)F CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N 1194 |
||
| 17 | C(OC(C(F)(F)F)C(F)(F)F)F CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N 247 |
||
| 18 | C(OC(C(F)(F)F)C(F)(F)F)F CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N 330 |
||
| 19 | C(OC(C(F)(F)F)C(F)(F)F)F CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N 36 |
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| 20 | CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O 304 |
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| 21 | CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O 13 |
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| 22 | CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O 692 |
||
| 23 | CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O 255 |
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| 24 | CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O 1286 |
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| 25 | CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O 14 |
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| 26 | CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O 391 |
||
| 27 | CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O 853 |
||
| 28 | CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O 184 |
||
| 29 | CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O 1082 |
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| 30 | CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O 392 |
||
| 31 | CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O 267 |
||
| 32 | CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O 1257 |
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| 33 | CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O 37 |
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| 34 | CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O 248 |
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| 35 | CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O 1273 |
||
| 36 | CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O 1155 |
||
| 37 | CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O 949 |
||
| 38 | CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O 47 |
||
| 39 | CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O 878 |
||
| 40 | CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O 364 |
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| 41 | CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O 529 |
||
| 42 | CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O 245 |
||
| 43 | CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O 367 |
||
| 44 | CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N 84 |
||
| 45 | CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N 887 |
||
| 46 | CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N 85 |
||
| 47 | CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N 240 |
||
| 48 | CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N 816 |
||
| 49 | CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N 596 |
||
| 50 | CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N 299 |