smiles
stringlengths 11
118
|
|---|
CC1(C)OC[C@@H](CCN2CC(N3CCOCC3)C2)O1 |
CC1=CC(C(=O)NO[C@@H](C)C(=O)O)=CC(C)=C1Cl |
CCC(C)(CNC(=O)C=C=C(C)C)NC(=O)CC(C)(F)F |
CC(C)C1=CC(CNC2CCCC(C(C)C)C2)=NO1 |
OCCC1=CC(NC2(CO)CC2)=CC=N1 |
OCC1(NCC2(O)CCSCC2)CC2(CCCC2)C1 |
C=CCCC(C)CNCC1=CC=CN2N=NN=C12 |
COC(=O)C1=CC=C(N2CCN(CC3COC3)CC2)S1 |
O=C(O)[C@@H](O)CN1CCSCC1 |
CC1=CN(CC(=O)NCCCSCCO)C=C1 |
CN1CCOCC1C(=O)NC1(C)CCCNC1=O |
CCCN(CCNC(=O)C(C)(O)CC)C(=O)COC1CC1 |
CC(NCC1=NOC(C2=CC=CO2)=C1)C1(C)CCCCC1 |
CN1C(C(=O)NC2CCC(C(F)F)C2)=CN=C1Br |
C#CCC(CCOC)NCC1=CC2=C(C=C1F)NC=C2 |
O=CNC1=CC(NC(=O)C2CCC(=O)S2)=CC=C1 |
CCCC1=C(C(=O)N2C[C@H](C(=O)O)[C@H](C(=O)O)C2)C=NN1 |
C#CCOCCN(C)S(=O)(=O)C1=NC=CN1 |
COC1=CC(CC(=O)OCC(=O)C2=NSC=C2)=CC=C1Br |
CC1=CN=C(N2CCC(C3=CC=CC=C3CN)CC2)S1 |
O=C(NC1=CC=NC(Cl)=C1)NC1CC2(CCCCCC2)C1 |
CCN1N=CC(N)=C1CCC(=O)NC(C)(C)C1=NC=CN1 |
COC1=CC(C2=CC3(COC3)OC2)=C2C=CC=CC2=N1 |
O=C(CCOC1CC1)NCCCC(=O)NCC1=NOCC1 |
CC(C)[C@@H](CO)NC(=O)NC1=CC(C2CC2)=C(F)C=C1F |
C=CC(C)(C)CCCNC(=O)CNS(=O)(=O)C1CC1 |
O=C(OCC1=CC=C(F)C(F)=C1F)C1CCOC1 |
COC(CN(C)C(=O)NC[C@H]1C[C@H](CO)C1)C1CCCC1 |
COCC1=CC=C(C2=CC=C(C(C)CN)C=C2)S1 |
CN[C@@H](C)CC(=O)N1CCN2N=CC(I)=C2C1 |
C#CC1(NCC2=CC=CC3=C2NC=C3)CC(C(C)(C)C)C1 |
CC(C)C(C)(O)C(=O)N(CCN=[N+]=[N-])C[C@H]1CC1(C)C |
CC1=CC(C(C)N[C@H]2CCOC3=CC=C(Br)C=C32)=CC=C1 |
COC(=O)CCC(C)NC(=O)C1=NOC(C2CC2)=C1 |
[2H]C([2H])([2H])N(CC(F)F)C(=O)CC1=NOC(C)=C1C#N |
CN1C2CC1CN(C(=O)NC[C@H]1CCCC(F)(F)C1)C2 |
CC(O)CN(CC1=CC=NC2=CC=CN=C12)C(C)C |
CN1N=CC(C(=O)N2CC(C)(N3CCNCC3)C2)=CC1=O |
CCCCN(CC1=CN(CC)N=N1)C(=O)C[C@@H](C)N(C)C |
[N-]=[N+]=NCC(=O)N1CCCC2=C1C(F)=CC(Cl)=C2 |
CC(=O)NCCCC(=O)N1CCC2=CC=NN=C21 |
CC(CCCO)CN(CC1=COC=N1)C(=O)C(C)C#N |
COCC#CCNC1C2=CC=CC=C2OCC1OC |
CC1=NC(C(=O)NCC2=NC=C(C(=O)O)S2)=CN(C)C1=O |
N#CC1=NC=C(OS(=O)(=O)C2=C(Cl)C=C(Cl)S2)C=N1 |
C=CC(NC(=O)N(C)CC1=CN=CS1)C1CCCC1 |
O=C(NCCC1=CC=C(Br)C=C1F)[C@@H]1C[C@H]2CC[C@@H](C1)O2 |
CCOC(=O)CN(CC(F)(F)F)CC1(CC#N)CC1 |
CC1=C(C)OC(C(=O)N(C)CC2=CN(C)N=C2I)=N1 |
COC1=C(C(=O)N2[C@@H]3CC[C@H]2C[C@@H](CO)C3)SC(C)=C1 |
N#CC1=CC=C(C(=O)NCCC(=O)N2CC(F)(F)C2)O1 |
CC1=CC=C(CCCC(=O)OCC(O)CN=[N+]=[N-])C=C1 |
COC1=CC=CC=C1CNC(=O)N[C@H](C)C1=CSC(N)=N1 |
CC1(CNC2=CC=C(I)N=C2)OCCC2=CC=CC=C21 |
CC(C)=C(C)C(=O)NC(C)C(=O)NCC(C)N(C)C1CC1 |
CCC#CCCNC(=O)CC[C@@H](C)NC(=O)CC(C)OC |
CCC(=O)N(C)C1CCC2(CC1)CCN(C(=O)C(N)=O)C2 |
O=C(NCC1C2(CC2)C12CC2)C1(O)CCNCC1 |
CC1=CSC(C(=O)NC2=CC(Cl)=NC=C2C(N)=O)=C1 |
CCCC1=CC=CC=C1CNC(=O)NC(C)S(C)(=O)=O |
CS(=O)(=O)NCC1=CC=C(C(=O)NC2=NNC=C2Br)O1 |
CCN1N=CC=C1NC(=O)OCC1CCC1 |
C#CC(C)CNS(=O)(=O)C1=CC=C(P(C)(C)=O)C=C1 |
CN(C)C(C(=O)NCC1(CO)CCNC1)C1=CSC=N1 |
CC(C)(C(=O)OCCCCCCF)C1=C(F)C=CC=C1Cl |
CC1(CC#N)CCCN(C2=NN3C=NN=C3C=C2)C1 |
O=C(NC1CCCOC1)C(=O)N1C[C@H]2COC[C@H]2C1 |
COC1=CN=C(CNC(=O)NC(Cl)Cl)C=N1 |
CN(C[Si](C)(C)C)C(=O)C1COC2=CC=C(Br)C=C2O1 |
CCONC(=O)C(NC(=O)C1=CN=NS1)C1=CC=CS1 |
COCCOC1=NC=C(NCCCC2(C)CC2)C=N1 |
CC=CC=CCNCC1=CN=C(C2(F)CCC2)S1 |
CC1=C2CCC(NC(=O)NCC3(O)CC3)CC2=NN1 |
CCNC(=O)C(=O)NCC(C)N(C)C(=O)C(CC)OCC |
CC(C)=C=CC(=O)NCC(C)(C)NC(=O)[C@H]1C[C@@H]1[N+](=O)[O-] |&1:15,17| |
CC(C)[C@H](CC(=O)N1CC[C@@H]1C)NC(=O)C1CCO1 |
CC1=CC2=C(CCC2)C(COC(=O)CCN2C=NC=N2)=C1 |
CCOC1(CN[C@@H](C)CCNC)CCC(C)(C)CC1 |
COC1C=CCN(C(=O)NCCC2=NC(Br)=NN2)C1 |
CC1=C(CC(=O)N2CC[C@H](OC(C)(F)F)C2)N=CN1C |
CCC1=NN=C(CNC2CCC3=CC=C(O)C=C32)N1 |
CC1(C)C[C@H](O)C[C@H](NC(=O)C2=C(Cl)C=C(Cl)C=C2O)C1 |&1:4,7| |
COC1(OC)CCC1C(=O)NC1=CC=C(I)C(Br)=C1F |
C#CCN(CC#C)C(=O)C(CC)CC=CC |
CC(C)C(F)C(=O)NCCC1=CC=CC(Cl)=C1F |
CC1CCN(CCNC(=O)C(NC(=O)C2CC2)C(C)C)C1 |
COCCOCC1=CC=C(CNC(=O)C(F)CN)C=C1 |
COC[C@@H]1CCCN1CC1=CSC(C2=NNN=N2)=N1 |
COCC=CC(=O)N(C)CC(=O)NC(C)C(C)F |
CCC(C)CCCC(=O)NCC1=CC2=C(CCC2)C(F)=C1 |
CCC[C@H](NC(=O)CC)C(O)C(=O)NCC#CCCO |
CCC1=CC(F)=CC(C(=O)NC[C@H]2C[C@H]2C(=O)OC)=C1 |&1:12,14| |
CC1=NC2=NC(N3C[C@@H]4[C@H](C3)[C@H]4C(C)(C)O)=CC=C2S1 |
COCC1(N(C)CC2=NN=C(C3=CC=C(Br)O3)O2)CC1 |
CSC(C)C(=O)NCC(C)NC(=O)[C@H]1C[C@@H](O)C1 |
NCC1=CC=C(SC2=CN=C3C=C(Cl)C(Cl)=CC3=N2)C=C1 |
CC1=NOC(C)=C1C(C)NCCCSC1=CC=CC=N1 |
CC1C(NC(=O)C2=NNC3=CC=CN=C23)CC1(F)F |
COC1(CC(=O)N2CC(CF)C2)CN(C(=O)C=C(C)C)C1 |
CC(C)=C=CC(=O)NCC1=CC=C(C(=O)NOCCO)S1 |
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