smiles
stringlengths 11
118
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|---|
C/C=C/CN(CC1=CC=C(C)N=C1)C(=O)COCCF |
COCCN(C)S(=O)(=O)N1CC(OC2=NC=CC=N2)C1 |
C=CCCC(=O)OC1=CC=C(C(C)(C)C)C=C1Cl |
C=CC1CCN1CC1=NN=C(C(=O)OCC)N1 |
CC1=NC=CN=C1CCOC(=O)CC1CCC=CCC1 |
CC(OC(=O)[C@H]1C[C@@]1(C)C(F)F)C1CCCC1 |&1:5,7| |
CC(C)N(C)CC(O)COC(=O)C1=CC2=C(N1)C(Br)=CO2 |
COC1=NC=C(CN2CCC(C)(CO)CC2)C(C)=N1 |
C=CCCC1(C(=O)OC)CN(CC2=CC=C(CO)O2)C1 |
CC[C@H](NCC1=CC(Br)=CC=C1F)C(=O)O |
C[C@]1(NC(=O)NC2=CC=NC=N2)C[C@H]2CC[C@@H]1C2 |&1:1,13,16| |
CC(C)C(O)CN(C)C(=O)NC[C@H]1CCS[C@H](C)C1 |&1:12,16| |
CC(C)(C)OC(=O)CCOCCNC1=NC(F)=CC(I)=C1 |
C=CCCCC(=O)N[C@@H](CC)C(=O)N1C[C@H](O)C[C@@H](O)C1 |
CC1=CC2=C(N3CC[C@H]4OC(C)(C)O[C@H]4C3)N=CN=C2N1 |&1:8,14| |
CC(C)C1=CN=C(NC(=O)[C@]23CNC[C@H]2C3)S1 |
CC(C)OCCCCNC(C1=NC=CS1)C1CC1 |
CC(CC(=O)NCCC[C@H](C)N)C(C)(C)N |
CC(OC(=O)C1=NC=CC=C1F)C1=NN=CO1 |
CC1=NC(Cl)=CN=C1NC(=O)C1CCCN(CC(F)F)C1 |
O=C(N1C[C@H]2C=CCO[C@H]2C1)C1(N2C=CC=N2)CNC1 |&1:4,9| |
C[C@H]1C(CNC(=O)CN(C)C(=O)[C@H]2C[C@H]2F)[C@@H]1C |&1:1,16| |
COC1=CC=CC(C(=O)NC2CC(C)C3=CC=CC=C32)=N1 |
CCC1=NN=C(N2CCC(CC3CC3)C2)N=C1CC |
CC1(C)CSCCN1C(=O)CC[C@H](N)C(=O)O |
CC(C)C1=NN2CC(NCC3CCS(=O)(=O)N3)CCC2=N1 |
CCCN(CCC)NC(=O)NCC1=NN=C(N(C)C)N1 |
COC(=O)C1=CC(Cl)=NN=C1N1CCC(C)C(C)(C)C1 |
Subsets and Splits