smiles
stringlengths 11
117
|
|---|
CC1=C(Br)C=C([N+](=O)[O-])C=C1C(=O)N1CC2CC1C(=O)O2 |
COCCC1CCCC1NC[C@@H](O)CC1=CC=CC=C1 |
CCN(C(=O)CCP(C)(C)=O)C(C)C(=O)NC/C=C/Br |
COCCSCCNC(=O)C1=CC=C(O)C=C1Cl |
CC(C)(CNC(=O)N1CCC(S(C)(=N)=O)C1)C1CCCC1 |
CC1=CC=CC2=C1C(C(=O)NCC1(O)CCC1)=CO2 |
O=C(NC1(C(F)(F)F)CCC1)C1=CN=C(C2CCCO2)S1 |
NC1=NC=C(C2CCN(C(=O)[C@H]3[C@H]4CN[C@@H]3C4)CC2)N1 |&1:11,12,15| |
CC1(C)OCCCC1NC(=O)N(CCCO)CCCO |
CCCN1N=CC=C1C1=CC(Cl)=C(C(N)=O)S1 |
O=C(C1=CC=CC2=C1NCCC2)N1CC2(C1)CC2(F)F |
CCC(C)(C)C1CCCCC1NCC[C@H]1CCO[C@H]1C |&1:14,18| |
CSC=CC(=O)NC1(CNC(=O)C2=NC=CC=N2)CCC1 |
CSCCC(=O)NC(C)C(C)C(=O)N1C[C@@H]2C[C@H]1CN2C |
CC(C)[C@H](NC(=O)C[C@H](C)O)C(=O)N1CC(CCO)C1 |
CC1=CN2N=C(NC(CO)C3=CN=CC(Br)=C3)SC2=N1 |
CC1=CC=C(N)C(C2=CN=C(C#N)C(C)=C2)=N1 |
COCCN(C(=O)[C@H](C)NC(=O)CCC=C(C)C)C1CC1 |
CN(C)[C@H]1CCN(C(C(=O)NCCC#N)C2CC2(C)Br)C1 |
NC1(C2=NNC=N2)CN(CC2=CC3=CC=NC=C3O2)C1 |
CC(F)(F)C(=O)NC1=CN(CC2CCCO2)N=C1 |
CC(C)(C(=O)NC1=CC=C2SC=C(Br)C2=C1)C1CCNC1 |
CC1CCC(O)CN1C1=NC2=C(S(N)(=O)=O)C=NN2C=C1 |
CC(C)N1C=NN=C1CNCC(C1=CC=CC=C1)C(F)F |
CC1=C(CN(C)[C@@H](CC(C)C)C(N)=O)CCC1 |
CC(C)(NC(=O)C1=NC(CN)=CC=N1)C1(O)CCCCC1 |
CC1CC(OC(=O)C2=CN(C(=O)OC(C)(C)C)CCC2)C1 |
CC(C)C1=CNC(CN[C@H](C(N)=O)C2=CC=CC=C2)=N1 |
C#CCN(CC(=O)OC)C(=O)C1=CC=C2CC(N)CC2=C1 |
CC1=NC=C(C(=O)NCC(C)(C)C2=CC=CS2)C=C1N |
COC(=O)C(C1=CC=C(F)C=C1F)N(C)CC1=NOCC1 |
CC(C)SCC(=O)NCC1=CN(C(F)(F)F)N=C1 |
CCOC(=O)C(C(=O)N1CCN2N=CN=C2C1)C(C)(C)C |
C[C@H]1CCC[C@@H](C(=O)N(C)CC2=NC3=CC=CC=C3S2)N1 |&1:1,5| |
COC(=O)C1=NSC=C1S(=O)(=O)NOC1CCCC1 |
NC(CC1=CC=NC=C1)C(=O)N1C[C@H](N)C[C@H](N)C1 |
CC(C(=O)NC(C(=O)N1CC(O)C1)C1(C)CC1)C1CCC1 |
CCCC(NC(=O)CC1CC1)C(=O)N(C)C[C@@H]1CCCO1 |
N=S1(=O)CCC(NC(=O)C2=CC(CN)=CC(N)=C2)CC1 |
CC1=C(C(=O)NC(C)C(C)F)N=C(CCN)O1 |
CCOCC(=O)N(CC)CC(=O)NCC1=C(C)OC=N1 |
CCOCCCN[C@@H](C)C1=CC=NC=C1O |
COC1=CC=C(SCC(=O)N(C)CC2=NN=C(N)N2)C=C1 |
C[C@]1(C(=O)O)C[C@@H](NC(=O)[C@H]2C[C@@H]2C(F)F)C1 |&1:10,12| |
COC1=CC=C(NC(=O)N[C@]23CC[C@H](C[C@H]2O)C3)C=C1 |&1:10,13,15| |
CNC(=O)CNCC1=CC=CN=C1N1CCC(O)CC1 |
[2H]C([2H])([2H])N(C)C(=O)NCC1=CSC=C1C |
CN1CCCCC1CCC(=O)NC1CCCC2=C1OC=C2 |
C[C@@H](O)C1=CC=C(OCC2=C3C(=CC=C2)C=NN3C)C=C1 |
CC1=CC(CN2CCC[C@H]2C2=NOC=C2)=C(Br)C=C1F |
C[C@H](CNC(=O)[C@@H]1C[C@H]2CC[C@@H]1C2)NC(=O)[C@@H]1C[C@H]1C |&1:6,8,11| |
CSCC(C)C(=O)OCC(=O)NC1=C(O)C(C)=CC=C1 |
COC(=O)C1=C(F)CN(C[C@@H]2C[C@H]3CC[C@@H](C2)O3)CC1 |
CCC(CCC(=O)N1CCOC[C@H]1C(C)C)OC |
CCN1N=NN=C1C1(NCCSC)CCC(F)CC1 |
CN1N=CN=C1C1(O)CN(C2=NC(N)=CC=C2Br)C1 |
O=C(CC1=CC=C2OC=NC2=C1)OCC1(CO)COC1 |
CN(CCNC1=CC=NC(N[C@H]2[C@@H]3COC[C@@H]32)=N1)C1CC1 |
CC(C)N1CCCC(CNC(=O)NC[C@@H]2C[C@H]2Br)C1 |&1:14,16| |
CC(C)CC(CN)C(=O)NCC1(CF)CC1(C)C |
CC1=CC=C2CN(C(=O)C3=C(N)SN=C3C)CCC2=N1 |
CN1C=CN=C1[C@]1(O)C[C@@H](NC2=NSN=C2F)C1 |
CCCC1=C(C(C)NS(=O)(=O)C2=C(C)OC(C)=C2)SN=N1 |
CC(CN(C)C(=O)CC#N)N(C)C(=O)C1=CC=C(F)C=C1 |
CC1=CNC(C(=O)NC2=CC=C(Cl)C(N(C)C)=C2)=C1C |
CN(C)CC1=CSC(NC(=O)NCC2=CC=C(Cl)C=C2)=N1 |
CC[C@H](NCC1=CC=C(N(C)C)C=N1)C1=CC=CC(F)=C1 |
CC[C@H](C)C(=O)N1CCC(NC(=O)CCC(=O)N(C)C)C1 |
CS(=O)(=O)CC[C@@H](CO)NC(=O)CCCl |
CC1=CC2=C(NC(C)C(C)O)N=C(C3CC3)N=C2S1 |
COC(=O)[C@H](OC(=O)C1=C(C)N2N=CC=C2N=C1)C(C)C |
FC(F)C1=NNC(N2C=C(C3CNC3)N=N2)=C1 |
CC1(C)CC1(NC(=O)C1CC1Cl)C(=O)N1CC(C#N)C1 |
CCCC(NC(=O)C1=C(OC)C=NC=C1OC)C(=O)O |
CN(C)C(=O)CCN1CCC(N2N=NC=C2I)CC1 |
CC1=CC(CNC(=O)C(C)(C)CC(C)(C)C)=CC(C)=C1F |
CCCONC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1C[C@@H]1F |
CC(CN1C=CC=N1)OC(=O)CCCC1CCC1 |
CN1C=NC(C(=O)N2CC(NC(=O)CC#N)C2)=CC1=O |
COC1=CC=NC(C=C2CNC2)=C1CO |
CNC(=O)CN1C=C(NCC2=NN(C)C=C2Br)C=N1 |
CC(=O)N1CC[C@@H](CCNC(=O)CN2C=C(C)C=N2)C1 |
CCCCCONC(=O)CCN(CC)C(=O)C1=CSC=C1 |
CC1CCC=C1C(=O)NC1(C(F)(F)F)CNC1 |
CCOC1=CC=C(CC(=O)NOCC(C)(C)O)C=C1 |
CC(C)CNC(=O)CCC1CCN(C(=O)C#CC2CC2)C1 |
C=CCC(=O)NC(C)CCNC(=O)C1=CC(Cl)=CN1 |
COC1=CN=CC(CNC(=O)C2=CC=CC(N)=C2C)=C1 |
CNC1=NC=CC=C1C(=O)NCC(O)C1CC(F)(F)C1 |
C=CCCCN(CC1=CC=NN1C)C(=O)C1CC1(C)C |
C[C@H](NC(=O)C1CC12CCC2)C(=O)N1CCCC[C@H]1C |
CCC1CCC(CNC(=O)NCCNOC)CC1 |
CC(=O)NCC(=O)NCCC(=O)NCC(F)CO |
CCCCCNC(=O)C1=CC(NC(=O)C2CC2C)=CC=C1 |
COCCS(=O)(=O)NC(=O)CN(C)CC1=C(C)C=CS1 |
COC(=O)C1=CSC(C(=O)C=CC2=CC=C(C)C=C2Cl)=C1 |
CCCCC(O)C(=O)NC1=NC(C(F)C(F)(F)F)=CC=C1 |
CC1=NN(C)C(CN2CCC3(CC2)OCC3(C)C)=C1Cl |
COC(=O)C(OC(=O)C[C@@H]1C[C@H]2C=C[C@@H]1O2)C1CCOC1 |&1:9,11,14| |
COC(=O)C1=CC=C(Cl)C=C1NC(=O)[C@H]1C[C@@H](F)C1 |
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