smiles
stringlengths 7
778
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|---|
CCOC(=O)c1c(NC(=O)CCSc2cc(C)c3cc(C)cc(C)c3n2)sc(C)c1C |
COc1cc(C=C2C(=O)N(C(C)c3ccccc3)C(=O)C(C#N)=C2C)ccc1OCc1ccc(C)cc1 |
CCN(CC)C(=O)CCNc1cc(F)c(Br)cc1[N+](=O)[O-] |
CCCNC(=O)C1(CCCC[NH+]2CCCC(C(=O)OCC)C2)c2ccccc2-c2ccccc21 |
COc1cccc(C(=O)OCn2cc(C3=C(c4cn(C)c5cc([N+](=O)[O-])ccc45)C(=O)NC3=O)c3ccccc32)c1OC |
Fc1ccc(c2cc(CCl)c(C(F)(F)F)o2)c(F)c1 |
C=C1COc2cc3ccccc3cc2OCCOCCOCCOCCOc2cc3ccccc3cc2OC1 |
CC1(C)OCC(C2OC3OC(C)(C)OC3C2NC(=S)Nc2ccc(Cl)c(Cl)c2)O1 |
CC(CN1CCOCC1)[NH2+]C(C)c1ccc(Cl)cc1 |
O=C(c1ccc(F)cc1)c1ccc(OC(=O)C2CCCN2C(=O)c2cccs2)cc1 |
CCC(C(=O)Nc1cc(C)ccc1F)n1ccc(C(=O)Nc2cc(C)ccc2F)n1 |
COc1c(C)cc(C[NH+](C)CCC(=O)Nc2ccc(C(C)=O)cc2)cc1C |
CC(Cc1ccccc1)C(=O)N1CCC(c2ccccc2)C1C(N)=O |
C=CCc1cc(C(=O)CCc2nc(c3ccc(Cl)cc3Cl)oc2C(C)C)ccc1OC(C)=O |
c1ccc2c(c1)CCCC2Sc1nnc(Cn2cncn2)o1 |
CCOCCNC(=O)c1cc(C)cc(Br)c1 |
CC([NH3+])c1ncc(c2ccccc2C(F)(F)F)o1 |
C=Cc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccccc2)NC(=O)C(C(C)C)N2CCN(Cc3csc(C)n3)C2=O)cc1 |
CCC(O)(C#Cc1ccc(C(CC)(CC)c2ccc(c3cncc(CCOOC)c3)cc2)cc1C)CC |
C#CC[NH2+]C1CC(c2ccc(OC)cc2)C1 |
[NH3+]C(Cc1ccccc1)C(=O)Cc1cccc(F)c1Br |
Cc1cc(C)cc(c2cc3c4cc5c(cc4c(c4cc(C)cc(C)c4)cc3c3cc4c(cc23)c2cccc3cccc4c32)c2cccc3cccc5c32)c1 |
CCC(C)[NH+](C)CCNS(=O)(=O)c1ccc(CO)c(Cl)c1 |
CN1CCCCCC1=NS(=O)(=O)c1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1 |
CCSc1ccc(c2cncnc2)c2c1C(=O)CC(C)C2 |
Cn1ccc2c3cc4c(cc3ccc21)C=CC(=O)C4 |
COc1ccccc1N(CCCC(=O)N(Cc1ccccc1F)C(C)C(=O)NC(C)C)S(C)(=O)=O |
COCCCNC(=O)CCc1cnn(C)c1C |
CC=CC(Oc1c(Br)cc(Br)cc1Br)Oc1c(Br)cc(Br)cc1Br |
CC1CC(C)SC(Nc2ccc(Br)cc2OC(F)(F)F)=[NH+]1 |
COc1cc(C[NH+](CCF)CCF)cc(OC)c1OC |
CC[NH+]1CCCCC1CNC(=O)c1nnn(c2ccc3c(c2)OCCO3)c1C |
Cc1cccc(C)c1Cn1ccc(NC(=O)c2c(F)cccc2F)n1 |
CCc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4cc(C)c(C)cc4s3)C2c2cccc(C)c2)cc1 |
Cc1[nH]nc(NC(=O)C=Cc2ccc(F)c(Cl)c2)c1C |
COCC1(C(=O)N2CCC(C(=O)[O-])C2C)CC[NH2+]CC1 |
NNC(CC1CCCCC1)c1ccc(Cl)cc1F |
Cc1onc(c2ccccc2Cl)c1C(=O)Nc1cc(N2CC[NH+](C)CC2)ncn1 |
CCc1ccc(NC2=[NH+]C(=O)C(=Cc3cn(Cc4ccc(C)cc4)c4ccccc34)S2)cc1 |
CCN(CC)C(=O)c1c(Br)cccc1N(C)c1ccccc1 |
CCC(C)[NH2+]Cc1cc(OC)ccc1N |
Cc1ccoc1C(=O)Nc1nc2ccccc2n1CN(C)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1 |
CC[NH+]1CCC(CNc2ncnc3c(C)csc23)CC1 |
CCOC(=O)NCC1(c2c[nH]c3ccc(F)cc23)CC1 |
CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(Cl)cc1 |
CCc1cccc(OCC(=O)NC2CCCN(C(=O)Nc3ccc(N4CCCC4)cc3)C2)c1 |
CS(=O)(=O)NCc1ccc(n2cccn2)nc1 |
O=C(N1CCCc2ccccc21)C1(CO)CC1 |
CC(C)CC(=O)Nc1cncc(c2ccc3[nH]nc(c4cc5c(N6CC[NH+](C)CC6)cccc5[nH]4)c3n2)c1 |
COc1cc(OC)c(c2ccnn2c2ccccc2Cl)cc1NCc1ccccc1F |
CCC1(C)C(=O)NC(C)(C)C(=O)N1CC1CCC(C)O1 |
CCC(CC)NC(=O)CNc1c(F)cccc1F |
CC(C)CC(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)[O-])C(C)C |
COc1c(N)ncnc1N(C)c1ccc(F)cc1 |
CC(C)CCCC[NH2+]C1CCCOC1 |
O=C1C(=Cc2cccc(F)c2)CSc2sccc21 |
CCC(C)CC(=O)Nc1ccc(C(N)=S)cc1Br |
O=C([O-])C1=CCSC2C(=C[O-])C(=O)N12 |
O=C(NCc1ccc(c2nc3ccccc3s2)o1)C1Cc2ccccc2O1 |
CCC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccc(OCCOc2ccccc2)c1 |
CC1C[NH2+]CC(C)C1[NH+]1CCCCC1 |
CCNC(=O)Cn1c(=S)[nH]nc1c1ccc(C)cc1 |
CN=CC(=C[NH3+])c1ccc(N)c(C(=N)c2ccnc(N3CCc4oc(C5CC5)nc4C3)c2)c1 |
CSCCn1c(=NC(=O)c2ccc(c3ccccc3)cc2)sc2cc(F)ccc21 |
Cc1c(Cl)cccc1n1nc(C(=O)Nc2ccc(Br)cc2C(C)C)nc1c1cccc(Cl)c1 |
CCOc1ccccc1C[NH+]1CCN(CCn2cc(C(=O)NC(C)C)nn2)CC1 |
CCc1ccccc1NC(=O)N1c2ccccc2CC1c1nc(C2CC2)no1 |
CC(C)SCC=CCS |
CCOc1ccc(CCNC(=O)NCC(O)c2ccc(F)cc2)cc1OCC |
Cc1c(Br)cccc1C(=O)Cc1cccc(F)c1Cl |
CCOC(=O)C12CCC(C[NH2+]C1)C2(F)F |
O=C(NCC1CC1)C1CCC[NH+](Cc2cc(=O)n3c(n2)scc3c2ccccc2)C1 |
CCN(C(=O)Cn1cnc2cc(Cl)ccc2c1=O)C1=CCCCC1 |
O=C(Nc1nnc(c2ccccc2)o1)c1cccc(I)c1 |
Cc1cc(=O)oc2c1ccc1oc(C(=O)c3cccc(O)c3)c(c3ccccc3)c12 |
COc1ccc2c(C#N)c(c3ccc(NC(=O)OCC(C)(C)C)cc3)n(C3CCC3)c2c1 |
CC(C)N(C)c1cc(c2ccc(CCN(CC(O)c3ccccc3)C(=O)OC(C)(C)C)cc2)ccc1C=O |
O=C1CCC2CC[NH2+]CC2N1Cc1ccccc1 |
Nc1nc(Nc2ccccc2)sc1C(=O)c1c(F)cccc1F |
COc1cc(C=CC(=O)Nc2ccccc2N)cc(c2cnn(C3CC[NH2+]CC3)c2)c1 |
O=C(CCc1cocn1)Nc1ccc(Cl)cc1Cl |
Cc1cccc(CCNS(=O)(=O)C2CCNC2)c1 |
CC12CCC[NH+](Cc3ccc(O)cc31)C2 |
CCOC(=O)CN(CC)C(=O)CC(C)CC(C)(C)C |
CC1=C(c2nc(N)c(F)c(Nc3ccc(C(F)(F)F)cc3)n2)N2C=CC=CC2=CC1C |
CC(=Cc1ccccc1)C[NH+]1CCC2C(CCC(=O)N2CC[NH+](C)C)C1 |
CCC1CCCCC1[NH2+]C(C)c1ccc(C)s1 |
CCc1c(C)c2ccc(NC(=O)CCC(=O)c3ccccc3)cc2[nH]c1=O |
COC(=O)CC1COc2cc(OC3CCc4c3c(F)ccc4c3c(C)cc(OCCNC(=O)OC(C)(C)C)cc3C)ccc21 |
CCCOc1c(C[NH2+]Cc2ccccc2OC)cc(Br)cc1OC |
Cc1cccc(C(C(=O)Nc2ccccc2C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C2CC2C)c1 |
COc1ccc(NC2CCOCC2)cc1C(C)(C)C |
CSCCC(=O)N(C)Cc1cccc(C#CCCO)c1 |
[NH3+]CCCC[NH+]1CCCN(C(=O)Cc2ccccc2)CC1 |
CC(C)Cn1nccc1c1n[nH]c(=S)o1 |
CC(C)c1nc(SCc2nccn2Cc2ccccc2)n[nH]1 |
CC(OC(=O)CCc1nc(c2ccc(F)cc2)no1)C(=O)NCCc1ccccc1 |
CC(C)c1ccccc1N(CC(=O)N(C)Cc1ccccc1)S(C)(=O)=O |
COc1ccc2c(c1)C[NH2+]C(CO)C2 |
CC[NH2+]CCCCS(=O)(=O)NC1(C)CCCC1 |