smiles stringlengths 11 115 |
|---|
CC(CN(C)CC1=CN(CCCCC#N)N=N1)S(C)(=O)=O |
CCCCC1CCCN(CC2=NC(C(=O)OCC)=NO2)C1 |
COC(=O)CC(=O)NCC(O)CCNC(=O)C=C(C)C |
CC1CCC(NC2(C3=CC=C(Cl)C=C3F)CC2)CC1 |
CC1=C(CN(C)C(=O)C2=CNC(=O)O2)SC=N1 |
C[C@@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1)C1=CC=CC=N1 |
CC1(C)C(CO)CN1CC1=NN=C(C2=CC(Cl)=CC=C2)O1 |
O=C(N[C@H]1C[C@H](NC(=O)[C@H]2C[C@H]2F)C1)C1CC12CC2 |
CC(C)=C(F)C(=O)NC(C)C(=O)N1CCC1C1CCC1 |
CC(NC(=O)N1CC(CC2CCOCC2)C1)C(F)(F)F |
CO[C@@H]1CCN(C(=O)C2=NN(C3=CC=CC=C3)N=C2C)C1 |
COCOC1=CC=CC=C1NC1=NC(C)=NC(C)=C1Cl |
C#CC1CN(C(=O)CC2(CNC(=O)C3=CN=CO3)CC2)C1 |
COC(=O)C1=CC=C(C2=CN3C(C)=NN=C3C=C2)C(O)=C1 |
CCC(C)(C)C1=CC=C(CN2CCCC2(CO)CO)C=C1 |
CCN1C=CN=C1CNC(CN1C=NC=N1)C(=O)O |
C=CCCCNC1CCN(CC2CC2)C1 |
FC1(F)[C@@H]2CC[C@H]1C[C@@H](CNC(C1=NC=CN1)C1CC1)C2 |
COC1=CC=CC(C2=NC(CC3CC(F)C3)=NO2)=C1C |
CCCCN(C)C[C@@H](C)NCC(C)CC1CC(F)(F)C1 |
O=C(CCC1=CC=NC=C1)NC1=CC=CC2=C1OCO2 |
COC[C@@H](NCC1=CC(OCC(F)F)=CC=C1)C(=O)O |
COC[C@H]1C[C@@H]2CC[C@H]1N2C(=O)C1=NC(C(C)(C)C)=CS1 |&1:3,5,8| |
CC(NC(=O)C#CC1=C(F)C=CC=C1F)C1=CC=CO1 |
CC(C)NC(=O)CC(O)CNC(=O)CC1(C)CC1 |
C[C@H](CC(=O)O)NC(=O)CC1CCC2(CCNC2)C1 |
CC(C)C1=NC(C=C(C#N)C#N)=C2C=CC=CN12 |
COCCNC(=S)NNC(=S)NCC1=NOC=C1 |
C[C@@H](NC(=O)C(O)C1CC1)C(=O)N1CCOC(C#N)C1 |
CC[C@@H](CCC(=O)OC)NCC1=CC=CC=C1OCC#N |
O=C1C=CNC2=C(C3=CC4=C(NN=C4)S3)C=C(F)C=C12 |
CN1CC[C@@H](C(=O)NC(CC(F)(F)F)C2CC2)C1 |
C=C1CN(C(=O)C2(CNC(=O)C(C)OC)CC=CC2)C1 |
CC1(C)C(C2=CC=CC=C2)CN1C(=O)C1=COC(=O)N1 |
CC(C)CCCC(=O)NCC(CC(=O)O)C1CC1 |
CC(CO)CN(C)C(=O)C(=O)NCCSC1CCCC1 |
CC1=C(NC(=O)NCCC2=CC=CC=C2O)N=CS1 |
CNC(=O)[C@H]1CCCN1C(=O)C(=O)NC1=CC(C)=NS1 |
CC1=CC(C(F)F)=CC(C(=O)N(C)CC2CC(=O)C2)=C1 |
COC(=O)C1=C(C)OC(CNC(=O)CNC(C)(C)C)=C1 |
CCCCS(=O)(=O)CC(=O)OCC1=CN=C(C2CC2)O1 |
O=S(=O)(C1=CC=CN=C1O)N1CC2=CC=CC=C2C1CO |
CC1=CN=C(CN(CCCC(C)CO)C(=O)C2(O)CC2)O1 |
CC1=CC=C(I)C=C1NC(=O)NC1=NN(C)C=C1C |
CC1(C(=O)N2CCC(O)(C#CBr)CC2)CCC(F)(F)C1 |
COC1=CC(Br)=CN=C1CNC1=CC=NC=C1SC |
O=C(OCC1=NC(Br)=CC=C1F)C(F)CC1CC(F)(F)C1 |
CCC1CCN(C(=O)C(=O)OC(C)(C)C)C1C |
C=CCCN(CC1CCCC1C)C(=O)C1=NOC=C1 |
CC1CCCCCN1C(=O)[C@H](C)NC(=O)C1CCCCC1 |
O=C(NCCC1(O)CCOCC1)C1(CC(F)F)CCCO1 |
CC1(C)CC(NCCC2CC2(Cl)Cl)C2=CC=CC=C2O1 |
CCCNC1=CC(NCC2=CNN=C2)=NC(COC)=N1 |
COC(C(=O)N1CC[C@H](CNC(C)=O)C1)C1CC(C)(C)C1 |
CCC1=C(NC(=O)NCCC(=O)C2=NC=CS2)C=NN1C |
CNC(=O)C(C)NC(=O)C1=COC2=C1C(C)=CC=C2 |
CC1(C)COCC(NC2=CC(S(C)(=O)=O)=CC=C2F)C1 |
CS(=O)CCCNC1CC[C@H]2[C@H]3C=C[C@H](C3)[C@@H]12 |&1:10,11,14,16| |
O=C(NC1(CF)CC1)[C@H]1CCN(C(=O)C2C=CCS2)C1 |
C=CCCCCC(O)CNC1=CN=C(O)N=C1O |
C=CCOC(=O)COC(=O)C1=CC([N+](=O)[O-])=NN1C |
CN(C(=O)[C@]12C[C@H]1CS(=O)(=O)C2)C1=CC=CN=C1Br |&1:4,6| |
C#CCN(C(=O)CCC1=CC=CC=C1CN)C1CCC1 |
CCC1CCN(C(=O)NC2=C(C3=CC=CC=C3)N=CS2)C1 |
C#CCCC1CCCN(C(=O)C2=NN3CCCCC3=C2)C1 |
COC[C@H](O)CN(C)C(=O)NC1=CC=C(F)N=N1 |
O=C(CCC1=CC(Cl)=CC(Cl)=C1)OCC(=O)C1=CC=NO1 |
CCC(C)N1C=C(C2=CC3=CN(C)N=C3C(C)=C2)C=N1 |
C[C@H](CN1C=C(CC2CCC2)N=N1)NC(=O)CCCCF |
COCC1=CC=CC=C1CNC(=O)N[C@@H]1CNC[C@H]1C |&1:14,18| |
C=CC(C)C(=O)NC1(C(=O)NCCCCN(C)C)CSC1 |
COCCC(O)CNC(=O)C1=CN2CCCC2=N1 |
COC1=CN=C(F)C(NCC2=NC(C(C)(C)C)=CC=C2)=C1 |
COC1=NC(Cl)=C(CNC2=C(F)C=C(Br)C(F)=C2)N1C |
CC(C)C1=C(C(=O)NCC2CNCC(C)(C)O2)SC=N1 |
CC1=CC2=C(CNC(=O)[C@H](O)C(C)(C)C)C=CC=C2N1 |
CCC(C)(C)OCC(=O)NC1=NC2=C(C=CC=C2C)N1 |
CC1=CC2=C(C=N1)CCN2C(=O)C1CC2(CCC1N)CC2 |
CC(NS(=O)(=O)CCl)C1=NN=NN1C1CC1 |
C=C(CSC1CCC(C)CC1)C(F)(F)F |
O=C(C(=O)N1CC2(F)CC1C2)N1CCC2(CSC2)C1 |
N[C@@H]1CCCN(C(=O)NC2CCC3=C2C=C(Cl)S3)C1 |
CCC1=NC=C(CNC(=O)N2CCCC3=NNC=C3C2)S1 |
CC1=CN=C(CN(C)C(=O)C2=NN(C3CC3(F)F)C=C2)O1 |
O=C(NCCN1CC2CC2C1)C1CCCC2=C1N=CN2 |
N#CC[C@H](O)CNC(=O)CCN1C=NC2=C(C=CS2)C1=O |
CC(C)(O)CNC(=O)CCCCC1=CC=CC=C1 |
CCSCC(=O)NC[C@@H](C)N(C)C(=O)CC1CSCCO1 |
CC1=NNC(CC(=O)OCCN2C=CN=N2)=N1 |
CCC(C)CONC(=O)C12CCC(F)(CN1)C2 |
CC(C)CN(C(=O)NCC(C)(C)CCCO)C1CCCC1 |
CSC1=CC=CC=C1[C@@H](C)NC(=O)C1=CC(N)=CN=N1 |
CC(C)(CNC1CC(N2C=C(I)C=N2)C1)C1CNC1 |
N#CC(F)(F)C1=CC=CC(C=CC2=CC=NC=C2)=C1 |
O=C(CSC(F)(F)F)NC[C@H](CO)NC(=O)CSC1CC1 |
CC1=CC(C(NC(=O)NC2CSC2)C2CC2)=CC=C1F |
CCON(C(=O)C(C)CNC(=O)CC1CCCC1)C(C)C |
CN(CC(O)COC(C)(C)C)C1=NNC(Cl)=N1 |
CC(CNC(=O)COCCCl)C1=CC=CC(=O)N1 |
CC(CO)C(NC(=O)/C=C/C1CCC1)C(=O)O |
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