SMILES
large_stringlengths 1
3.72k
|
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CCCCNC(=O)N1CC(O)C[C@H]1C(=O)O |
COC1=NC(=N)N=C(N(C)C[C@@H]2OC[C@H]3CCC[C@@H]32)N1 |
CC[C@H](C)OC1=CC=C(/C=C2\SC(=O)N(CC3=CC=CC=C3)C2=O)C=C1Cl |
C[C@@]1(CNC(=O)[C@H]2CNCCOC2)CCCSC1 |
O=C(NCCC1CC(F)(F)C1)N1CCC(F)(C2=CC=CC=C2OC(F)(F)F)CC1 |
CCOC[C@@H]1CO[C@H](C2=CC=C(OC)C=C2)O1 |
CCN(CCNCCOC)C(=O)C1=CN=CN1C |
C[C@@H](OC(=O)CCC1=CC=C(Cl)S1)C1=CC=C(F)C=C1 |
CCSCC(=O)N(C)C1=CN(C2=CC=CN=C2)N=C1Br |
CC1=CC(C)=C(CNC(=O)N[C@H]2CCO[C@H]2C2=C(C)N(C)N=C2C)C=N1 |
CC(C)[C@H](O)CCN[C@@H]1CCS(=O)(=O)C1 |
FC(F)(F)C1=CC=CC=C1CN1CCN(C[C@@H]2C[C@H]3C=C[C@H]2C3)CC1 |
CCC1(O)CCN(CCOCCC(=N)N)CC1 |
COC[C@@H]1C[C@@H](CN)N(C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)C1 |
CCOCCCN1C(=O)C(NC2=CC=C(OC(C)C)C=C2)=C(C2=CC=C(OC(C)C)C=C2)C1=O |
COC1=CC=C(C(=O)NC2=CC=C(Cl)C3=CC=NC=C23)N=C1Br |
CC1=CC=CC=C1C1=NOC(C)=C1C1=NC(CSC2=CC=C(Cl)C=C2)=NO1 |
COC1=CC=C(C2=NOC(CN3CCN(CC4=C(O)C=CC5=CC=C(OC)C=C45)CC3)=N2)C=C1 |
O=S(=O)(N[C@@H]1CCONC1)C1CC(C(F)F)C1 |
C[C@]1(O)CCC[C@@H](N=C2N=NC(Cl)=NN2)C1 |
CC1=C(CNC(=O)N(C)CC(C)C(=O)O)SC=C1 |
NCC#CC(=O)N1CCC[C@H](N2C=CC=N2)C1 |
O=C1COC[C@@H](C[C@H]2CN(C(=O)CO)C3=CC=CC=C32)N1 |
OC1=CC2=C(C=C1C(C1=CC=C3OCOC3=C1)N1CCOCC1)OCO2 |
COC1=NC=CC=C1CSC1=CC=C(N)C(F)=C1 |
O=C(NC1CC2=CC=CC=C2C1)C1=COC2=C1C(=O)CCC2 |
O=C([O-])C/C(=C\C1=CC=CC=C1)C1=NC2=CC=CC=C2O1 |
CCOC(=O)CC(O)C1=CC=C(OC)C=C1OC |
CO[C@]1(CN=C2NC=CN=C2F)CCOC1 |
CCSC[C@H](C)N[C@@H]1CCOC[C@H]1N |
CC1=NN(C2=CC=C(Cl)C=C2)C(=O)/C1=C/C1=CC(Br)=CC=C1OCC#N |
CC1OC(=O)NC1=NC(C)(C)C |
CC1=C(C2=CC=C3C(=C2)N(C)C(=O)N3C)N=C(NC(=O)C2=CC=C(N3CCCC3)C([N+](=O)[O-])=C2)S1 |
NC[C@@]12CC[C@H]1CCCN2C(=O)NCC1CCN(CC2=CC=NC=C2)CC1 |
CC(C)OC[C@H](O)CN[C@H](C)C1=CC=CC=C1Cl |
COC(=O)CNC(=O)C1=C(C)NC(/C=N\N=C2\C(=O)NC3=CC=C(F)C=C23)=C1C |
CSC1=CC=CC(C(N)C#N)=C1.Cl |
FC1=NC2=CC=CC=C2NC1=N[C@@]12CNC[C@@H]1C2 |
C[C@H](CS(=O)(=O)N1CCNC(=O)C(C)(C)C1)C1CC1 |
O=C(O)[C@H](CC1=CC=CS1)C(=O)OCC1CCCCC1 |
C[C@H](O)[C@H](NCC1=CC=C2C(=C1)N=CN2C)C1=CC=CC=C1F |
O=C([C@H]1CC12CC2)N1CC[C@H](NCCOC2CCCCCC2)C1 |
CC1=CC(N2C[C@@H](CCNC(=O)C3=CN4C=CN=C4C=C3)[C@H](C)C2)=NC=N1 |
C[C@H](NC(=O)C(=O)NC1=NC2=C(CCCCC2)S1)C1CCOCC1 |
CC(C)(C)[C@@H](NC(=O)N1CCNC(=O)C[C@@H]1C1=CC=CC=C1)C(F)(F)F |
CSCCCN1CC[C@H](OCCCC2=CC=CC=C2)C1 |
CN(C)C(=O)C(=O)N1CCCC2(CCN(C(=O)CC3=CC(Br)=CC=C3[N+](=O)[O-])CC2)C1 |
CC1=CC(N)=NC(CN2C[C@@H](C)[C@](C)(CO)C2)=N1 |
O=C(NCCCOC1CCOCC1)C(=O)NC1=CC=C(N2C=NC3=CC=CC=C32)N=C1 |
CCNC(=NCCCN1CCN(C)CC1C1=CC=CC=C1)NCCC(=O)N(CC)CC.I |
CO[C@H](C)[C@H](N)CC(=O)N1CCC[C@H](C)[C@@H]1C(=O)O |
CSC1=CC(C)=C(Cl)C=C1C |
C=CCN(CC1=CC=C(OC)C=C1)S(=O)(=O)C1=CC=C(OC)C(CNC(=O)CC)=C1 |
CC(C)(C)OC(=O)NC1=CC=C(C2=CC=NC(Cl)=N2)C=C1.COC1=CC(N)=CC=C1N1CCOCC1.COC1=CC(NC2=NC=CC(C3=CC=C(N(Cl)C(=O)CN4C=NN=N4)C=C3)=N2)=CC=C1N1CCOCC1.COC1=CC(NC2=NC=CC(C3=CC=C(N)C=C3)=N2)=CC=C1N1CCOCC1.Cl.O=C(O)CN1C=NN=N1 |
CCCN(CC(F)(F)F)C(=O)C1=CC2=CC(N)=CC=C2N1 |
CC(C)C[C@H](N)CN(C)C[C@@H]1CCS(=O)(=O)C1 |
CO[C@@]1(C(=O)N(C[C@H](C)N)C(C)(C)C)CCOC1 |
COC1=CC=C(CC(=O)NCCCOC(C)C)C(OC)=C1 |
C1=C(C2=NC3=CC4=C(C=C3N2)OCCO4)SC2=C1CCC2 |
C[C@H](N)C1CCN(C2=CC(Br)=C(F)C=C2N)CC1 |
CC1(NC(=O)CN2N=NC(C3=CC=C(Cl)C=C3)=N2)CCC(F)(F)CC1 |
CN1CC[C@@]2(CCN(C3CCS(=O)(=O)CC3)C2)C1 |
C[C@@H]1CC[C@@H](NC[C@H]2CC3=CC=CC=C3N(C)C2)C1 |
N[C@]1(C(=O)N2CCS[C@@H]3COCC[C@@H]32)CCCOC1 |
NS(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-] |
CC1=CC=C(/C=C/C2=CC=C(C3=CC=C(/C=C/C4=CC=C(N(C5=CC=C(C)C=C5)C5=CC=C(C)C=C5)C=C4)C=C3)C=C2)C=C1 |
NC[C@@H]1C=CCCN1CCCN1CCOCC1 |
CCC1=CC=CC(CC)=C1NC(=O)COC1=CC=C(C(F)(F)F)C=C1 |
O=[N+]([O-])C1=CC=CC=C1S(=O)(=O)N=C1CCCCC1 |
CN1CCC[C@@H]1CNC(=O)CC1CC(CN)C1 |
CN(C[C@@]1(CO)CCCOC1)[C@@H]1CCC[C@H]1O |
CCOC1=CC(F)=CC=C1NC(=O)C1(C#N)CCCC1 |
N[C@]1(CC2=CC=C(Br)C=C2)CCN2CCC[C@@H]2C1 |
O=C(O)CCCC(=O)N1N=C(C2=CN(C3=CC=CC=C3)N=C2C2=CC=CC=C2)C[C@H]1C1=CC=CS1 |
O=[N+]([O-])C1=CC=C(O)C(N=CC2=CC=C(C=NC3=CC([N+](=O)[O-])=CC=C3O)C=C2)=C1 |
CN(CCC1CCN(C(=O)[C@H]2CCC(=O)N2)CC1)[C@@H]1CCNC1=O |
CCC1CCN(CC(C)CO)C1 |
C1=CC=C(C2=NC(C3=CC=CC4=C3C3=CC=CC=C3C4(C3=CC=CC=C3)C3=CC=CC=C3)=NC(C3=CC4=C5C=CC=CC5=C5C=CC=CC5=C4C4=CC=CC=C34)=N2)C=C1 |
C=C(CN1C(C(=O)O)=CC2=C(C3=CC=CC(OC)=C3)N=CC=C21)C1=CC=CC=C1 |
CCCCNC(=O)CN[C@@H]1CC[C@@H](C(N)=O)C1 |
CC1=CC(N2CCCOCC2C2=CC=C(N3CC(C)(O)C3)C=C2Cl)=NC(N)=N1 |
C[C@@H]1CCN(C(=O)C2=CC[C@H](N)C2)C[C@H](C)C1 |
CC(C)OP(SC(C)C)SC(C)C |
CC1=CC=NC(CNC(=O)C2=C(C)C3=CC=CC=C3C(=O)O2)=C1 |
CC1=CC=C(C(=O)N[C@@H](CC(=O)O)C2=CC=CC([N+](=O)[O-])=C2)C=C1 |
CC(C)=CCNCC[C@H](C)NC(=O)C1=NNC2=C1C[C@H](C)CC2 |
CCCCC(CC)CN1C(=O)/C(=C2/C(=O)N(CC(CC)CCCC)C3=CC(C(C)(C)C)=CC=C23)C2=CC=C(C(C)(C)C)C=C21 |
COC1=NC=CC=C1COC1=CC=C(Br)C(C[C@@H](C)N)=C1 |
CN=C(NCCSC)NCCS(=O)(=O)NCC1CCC1.I |
CCC1OC2=CC=C(C3=CSC(C4=CC=CC=N4)=N3)C=C2N(CC(=O)NC)C1=O |
CCCC[C@@H]1C=C(C(=O)C2=CC=CC=C2)[C@H](C2=CC=CC=C2)N1S(=O)(=O)C1=CC=C(C)C=C1 |
O[C@@H]1C[C@@H]2CNC[C@H]2C[C@@H]1OCC(F)(F)F |
CC[C@H](NC(=O)[C@@H](C)C1CCNCC1)C(=O)OC |
CCN(C(=O)OCC1=CC=CC=C1)C1(C(=O)O)CCCC1 |
NNC1=CN=CC(C(=O)NCC2=CC=CN=C2)=N1 |
N#CC1=CN=C(C(=O)OC[C@H]2CCCN3CCCC[C@@H]23)C(Cl)=C1 |
CCO[C@@H](C(=O)OCCCO)C(C)C |
CC1=CC2=C(C=NN2)C(C2=NC=CC3=C2SC2=NC(OC[C@@]45CCCN4C[C@H](F)C5)=NC(N4CCOC[C@@](C)(O)C4)=C23)=C1C(F)(F)F |
CC1=C(Br)C=CC(NC(=O)C[C@H]2C[C@@H]2CN)=C1C |
CC(=O)C(F)C1CCNC1 |
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