smiles
stringlengths 11
117
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COC1=NSC=C1CNC1CCC(C2CC2)CC1 |
COCC1(CN(C)C(=O)C2=NC=CN=C2C)CCC1 |
CC1=CN(C2CCN(C[C@@H]3CC[C@H]3C#N)CC2)N=N1 |&1:9,12| |
CCOC(=O)C1CC(=O)N(C2CC2)C1 |
CC(CCCO)NC(=O)C(N)CCSC(F)(F)F |
CC[C@H](NC(=O)C1CC2(CC2)CO1)C(=O)N1C[C@@H](O)CO1 |
CC1=CC(Br)=C(CNC(=O)NCC(C)C2CCC2)C=C1O |
C[C@H](OC(=O)C1CC2(CCCC2)C1)C1CCCO1 |
COC(=O)NNC(=O)CCS(=O)(=O)CC1=CC=CC=N1 |
CS(=O)(=NC(=O)C(N)CC(N)=O)C1=NC=CC=C1Cl |
COC1=CC(CNCCCCC2=NC=CS2)=CC=C1C#N |
CC(O)CNC(=O)[C@@H](O)CNC(=O)C1=CC=C(F)C=C1 |
O=C(NC1CCCC12CNC2)C1=CC2(CNC2)OC1 |
COC1=CC=C(NCCC2=CC=CC=C2OC)C(OC)=C1 |
CC1=CC=C2OCCN(C(=O)C(C)(C)CCN=[N+]=[N-])C2=N1 |
CC1=NC(NC(=O)C2=CC=C(F)C3=C2C=CN3)=NS1 |
C=CCN(CC(C)CCC)C(=O)[C@H]1CCCN1C(C)=O |
O=C(C=CC1=CSC=C1)NC1=NC2=C(S1)C(Br)=CC=C2F |
CC1=CC=CC(C)=C1CN[C@H](C(=O)OCC1CC1)C(C)C |
COC1=C(Br)C=CC=C1CN(C)C(=O)[C@@H]1C[C@H](O)[C@@H]1N |&1:14,16,18| |
CCN1C=C(/C=C/CNC(=O)[C@@H](O)CN)C=N1 |
CC(=O)N(CC1=CC2=C(C=CO2)S1)CC(CO)C(C)C |
COC1=CC=CC(F)=C1C(=O)NCCS(=O)(=O)NC1CC1 |
CN(CC1=CC=C(Br)C=C1Cl)C1=CN=CC2=NC(N)=NN12 |
C#CC1=C(NC(=O)N2CCC(C(C)(C)F)C2)C(F)=CC=C1 |
CCC1=CC([N+](=O)[O-])=CC=C1SC1=CC=C(C)C=C1OC |
C#CCC1CCN(C2=NC=C(C3OCCO3)C=N2)CC1 |
COCC1COCCN(C(=O)N[C@H]2CC[C@@H]2C2CCC2)C1 |&1:12,15| |
CC1(C)COC2=CC=CC=C2CN1C[C@H]1[C@@H]2CC=CC[C@@H]21 |
C=C1CC2(C1)CC(C(=O)N1CCC1CC)C2 |
CC1=NOC(C(=O)NC2(P(C)(C)=O)COC2)=C1 |
CCOC1=CC=C(OCC)C(NC(=O)NC(C)(C)CC)=C1 |
CCC[C@H](NS(=O)(=O)C1=C(Cl)N(C)C=N1)C(=O)O |
COC1=CC=C(OCC(=O)NCC[C@H]2CCNC2)C=C1C |
CC(C(=O)N(C)CC1=CN(C)N=C1Cl)N1CCOCC1 |
CC(CCl)(CCl)CS(=O)(=O)NCC1=C(Cl)N=C(Cl)S1 |
CC1=NC(C)=C(C(=O)N[C@@H](C)C(=O)NC2(C)CC2(C)C)O1 |
CC(CNC(=O)C1=CC2=CC=CN2C=N1)C1=CN(C)N=C1 |
C=CCC(=O)NC1CN(C(=O)C=CCC)C2(CCOC2)C1 |
CCN(CC)S(=O)(=O)CC(=O)NC1COC2(CCNC2)C1 |
CC(C)(CNC(=O)COC1=CC=CC=C1)C1=CN=CC=N1 |
CN1CCC(NC(=S)NC2CC3CCC2CC3)CC1 |
CCC(CC)N(CC)S(=O)(=O)C1=C(C#N)C=CC=C1C#N |
CC(=O)N(C)C(=O)N[C@H](C(F)F)C1CC(F)(F)C1 |
CCCC(CC)COC(=O)C(C)CC1=CC=C(F)C(F)=C1 |
CC(C)CN(CCO)C(=O)[C@@H]1CC[C@@H]1NC(=O)C(C)O |
C#CCONC(=O)CCNC(=O)C1=CC=C(CC)N=C1 |
CN(C)S(=O)(=O)CC1=CC=C(CNCC2=NNC=C2)C=C1 |
CC1=C(C(=O)NC[C@H](C)C(=O)N2CC3(CCC3)C2)CCC1 |
O=C(C1=CN2NCCCC2=N1)N1CC2(C1)CC(F)(F)CO2 |
CCN(CC)CCCC(=O)OCCCC1=CN=CN1C |
CN(C)C(=O)CCNCC1=CC=C(C#N)N=C1 |
CC1=NC=CN=C1NC(=O)C1=CC2=C(N=CN2C)N1 |
COC(=O)C(CCCF)NC(=O)C1=CC=C(C)N=C1 |
ClC1=NC=CC2=C1C=C(CN(C1CCC1)C1CNC1)O2 |
CCC1=NOC=C1C(=O)O[C@H](C)C1=CC=NN1C |
CN(CC1COC(C)(C)OC1)C(=O)C1(C)SCCCS1 |
CN1C=C(CN)C(C(=O)N2CCCC(C3(C)CC3)C2)=N1 |
CCCC1(C(=O)NCCCCN2CCCC(C)C2)CCC1 |
CCC(CC)(CC)C(=O)NC(CO)CC(F)(F)F |
COC(=O)CCCOC(=O)C1=CC=C(Cl)C(Cl)=C1Cl |
CC1CC(CCNC(=O)C2=CC=C(CN)O2)CCN1 |
CC[C@@H](CC(=O)OC)NC(=O)[C@@H]1C[C@H]2CC[C@@H](C1)O2 |
OC1CCC12CC(CNCC1=CC(I)=CC3=C1OCC3)C2 |
C#C[C@H]1CN(CC(=O)NC2=CC(I)=CC=C2)C[C@@H]1OC |&1:2,17| |
CC=CC(=O)N1CCC(C)(CNC(=O)C2CC=CCC2)C1 |
C#CC1=CC=C(C(=O)N2CCC(N3CCNC3=O)CC2)O1 |
OCC1=CC=C(CCNCC2=CC=C3OCCOC3=C2)O1 |
C[Si](C)(C)CCNC1CCCC2=C(C=CS2)C1 |
CCC[C@@H](CC(=O)NOC1CC1)NC(=O)[C@H]1CC1(F)F |
[2H]C([2H])([2H])N(C)C(=O)NC1=CC(F)=C(OC)C=C1C(=O)OC |
CCC1=CC(F)=CC(NC(=O)C(C)(C)C2CCO2)=C1OC |
C[C@H](O)C1=NNC(CNC(=O)N2CCC(C3CC3)C2)=N1 |
COC(=O)C1=CC=CC(N2CCN(CC(F)(F)F)CC2)=N1 |
CN(CCC(N)=O)C(=O)[C@]12C[C@H]1CN(C(=O)CC1CC1)C2 |
N[C@H]1C[C@](F)(CNC(=O)C2=CC=CC=C2C2CC2)C1 |
CCC1=CSC(COC(=O)C2=CC(C)CC2)=N1 |
O[C@@H]1CN(CC2=CNN=C2C2=CC=C(Br)C(F)=C2)C[C@@H]1O |
CC(C)=C=CC(=O)N[C@H]1C[C@H](CC(=O)NCC2(F)CC2)C1 |
O=C(CC1=CC=C(Br)C=N1)N1CCO[C@H]2CS(=O)(=O)C[C@@H]21 |&1:14,20| |
CC(C)(CC(F)F)C(=O)N1N[C@@H]2C[C@H]1[C@@H](O)[C@H]2O |
O=C(NCC1OCCC2=CC=CC=C21)N1CCCCC1 |
CC(=O)N1CCC[C@H]1CN(C)C(=O)CSC1=NN=CN1C |
CC(=O)NCC1CN(C(=O)C2=NC=CN2C)CCCO1 |
CN1C=NN=C1CCNC(=O)CC(C1CCC1)C1CCC1 |
C[C@H](N)CCCNC(=O)C1=NN2C=CN(C)C(=O)C2=C1 |
O=C(OCC1=CSN=N1)C1=CSC(NC2=CC=CC=N2)=N1 |
COC(C)C1=CN(CCCOC2=CC=C(F)C=C2Br)N=C1 |
CC#CCCCC(=O)N1C[C@@H](O)CO1 |
CN(CC1=C(Br)C=NN1)C(=O)C1=CN(CC(F)(F)F)C=N1 |
O=C(CC1CCCC1)NCC#CC1=CC(Cl)=CC=C1 |
COC1=CC=C(C)N=C1CN(C)CC1(O)CNC1 |
CNC(=O)C(C1CCCC1)N1C[C@@H](COC)OC(C)(C)C1 |
CC1=CC=C2N=C(N(C)CC3=CC=C(Br)S3)SC2=N1 |
N#CC1CC(CNC2=CC=C(F)C(Cl)=C2F)C1 |
CCCCONC(=O)C12CC(CO)(CN1)C2 |
C#CCSCCNC(=O)[C@H]1CCC[C@@H]1C(F)(F)F |&1:9,13| |
N#CCCCNC(=O)NNC(=O)C1=NC=C(Br)C=N1 |
COC1=CC(C)=CC=C1C(=O)NNC(=O)C1CC(F)C1 |
COC(=O)N[C@@H](CC(C)C)C(=O)NC(C)C1=CN=C(C)S1 |
Subsets and Splits