smiles stringlengths 7 778 |
|---|
C[NH2+]C(C)C(=O)NC(C(=O)N1CCC2C1C(Cn1cc(c3ccc(F)cc3)nn1)CN2C(=O)OCc1ccccc1)C(C)OCC#CCOC(C)C(NC(=O)C(C)[NH2+]C)C(=O)N1CCC2C1C(Cn1cc(c3ccc(F)cc3)nn1)CN2C(=O)OCc1ccccc1 |
CC(C)(C)NC(=O)C1CC2CCCCC2C[NH+]1CC(O)C(NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1)c1cccs1 |
CCOP(=O)(C=CC(C)c1c(C)cc(C)cc1C)OCC |
C=C1CC23CCC4C(C)(NC(=O)NC(=O)CCC)CCCC4(C)C2CCC1(O)C3 |
COc1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(I)c1OC(C)C |
CCc1cccc(CC)c1Nc1cc(C(=O)NCCOC)ccn1 |
CSCCCOc1ccc(OCC(O)C[NH3+])cc1 |
CN(CCc1cccs1)c1ccc(C=O)cc1Cl |
CS(=O)(=O)N1CCCC(CC2CCCC(=O)C2)C1 |
O=C([O-])CSc1n[nH]c(=O)n1Cc1cc(Br)cs1 |
O=C([O-])C1C2CCC(C2)C1[NH2+]Cc1ccc(CO)cc1 |
COCC(C)CC([NH3+])Cc1cc(F)ccc1Br |
COc1cc(C(=O)Nc2nc3ccc(C)cc3s2)ccc1OCc1ccc(Cl)cc1 |
CCC(Nc1cccnc1)c1ccco1 |
COc1cc(C=C(C#N)C(=O)NC2CCCC2)cc(I)c1OCc1cccc(C(=O)[O-])c1 |
CC1C(=O)N2CCCc3cc(NC(=O)c4ccco4)cc1c32 |
CC(C)Oc1ccccc1CNC(=O)C1CCCCN1S(=O)(=O)c1ccccc1 |
CN(Cc1n[nH]c2c1CCC2)c1cc(NC2CC2)nc(N)n1 |
CCCCC(C)(O)C1CC2(CC)C3Cc4ccc(O)c5c4C2(CC[NH+]3CC2CC2)C(O5)C1OC |
Cc1cc(Br)ccc1Nc1ncccc1C#N |
COc1ccccc1n1cc(C(=O)NCCSc2nnnn2C)cn1 |
CCC(=O)N1CCCC(NC(=O)Cc2ccc(OC)cc2OC)C1 |
CSCCC(C)NC(=O)C(C)CCC[NH3+] |
CC(C)(C)NC(=O)OC1CC[NH+](CCn2c(=O)cnc3cc(F)c(F)cc32)C(Cc2cc3c(cn2)OCCO3)C1 |
COc1ccc(C(O)COC(C)CC(C)C)cc1OC |
O=CNC1CCCC2C[NH2+]CC21 |
c1ccc2cc(c3nc(N4CC[NH2+]CC4)n[nH]3)ccc2c1 |
COc1ccccc1c1nnc(SCC(=O)Nc2cc(C)nn2C)n1CCc1ccccc1 |
Cc1ccc(F)c(C[NH+]2CCC(O)(Cn3ccnn3)C2)c1F |
CC[NH2+]C(C)CC(C)[NH+]1CCC(OC)CC1 |
COc1cc(C2(C(=O)[O-])CC2)cc(Br)c1OC1CCCC1 |
CC(=O)N(C)C(C(=O)[O-])c1sccc1Br |
COc1ccc(C(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)ccc2O3)cc1 |
CC(OC(=O)CCCOc1ccccc1)C(=O)Nc1ccc(C#N)cc1 |
Cc1c(C(F)(F)F)nn2c1NC=C(C(=O)NC1CC3CCC1C3)C2c1ccc(Cl)c(Cl)c1 |
CC(C)(C)c1ccc(N2C(=O)N(Cc3ccnc(NC(=O)N4CCOCC4)c3)C(C)(C)C2=O)cc1 |
CCc1oc2ccccc2c1C(=O)c1ccc(OC)c(Cl)c1 |
Cc1noc2cc(CCON)ccc12 |
O=C(Cc1ccccc1)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 |
O=C(NC1CCCCC1O)c1cn(Cc2ccc(OC(F)(F)F)cc2)c2cccnc12 |
CNc1cc(CC(C)C)nc(c2cc(Br)c(Br)s2)n1 |
Cc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2S3=O)cc1 |
O=C(C1CCCO1)N1CCc2cc(NS(=O)(=O)C3CCCCC3)ccc21 |
CC([NH3+])C(=O)N1Cc2cc(NC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)ccc2CC1C(=O)[O-] |
O=C(Nc1ccccc1)C(Sc1n[nH]c(Cc2cccs2)n1)c1ccccc1 |
CS(=O)(=O)c1cccc(Oc2ccccc2)c1 |
CCOc1ccccc1OC(=O)NC1CC[NH+](Cc2ccccc2)CC1 |
COc1ccc(Cl)cc1NC(=O)C(C)OC(=O)CCn1c(=O)oc2ccccc21 |
CC(C)(C)OC(=O)NC(CCc1ccccc1)C(O)CSc1ccccc1 |
CC(COc1ccccc1)NS(=O)(=O)c1cc(Oc2c(Cl)cc(n3ncc(=O)[nH]c3=O)cc2Cl)ccc1[O-] |
O=C(COc1ccc2cc(Br)ccc2c1)c1ccc2ccccc2c1 |
C#CCC(CC)[NH2+]C(C)c1cc(C)cc(C)c1 |
CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)c1 |
[NH3+]C1(CC(=O)NC2(C(=O)[O-])CCOC2)CCCCC1 |
BrCc1c(N2CCc3sccc3C2)nc2sccn12 |
CCCCCCCCCCCCCCCCSC(C)C[n+]1ccccc1 |
CC(=O)OC(C)(C(N=O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1)[N+](=O)[O-] |
COc1ccc(CCNC(=O)COC(=O)c2ccccc2S(C)(=O)=O)cc1 |
CC1OCCC1C(=O)N(C)c1ccc(C(=O)[O-])cc1 |
CC(C)(C)c1ccc(Oc2ccc(N3CC(C(=O)OCC(=O)NNC(=O)c4ccc(Br)cc4)CC3=O)cc2)cc1 |
C=C(COC1OC(CO)C(O)C(O)C1O)C1CC(O)C(C)(O)C1COC(=O)CC(C)C |
C[NH+](C)CCCNc1nc(NC2CCC[NH2+]CC2)c2ccccc2n1 |
CCC#CCN1N=C(c2cccc(Cl)c2)CCC1=O |
C=CC(=O)Nc1cc(Nc2nccc(c3cc(F)c4nc(C)n(C5CC5)c4c3)n2)c(OC)cc1N(C)CC[NH+](C)C |
COc1ccc2nc(c3cccnc3)nc(Nc3ccc4[nH]c(=O)oc4c3)c2c1 |
C[NH2+]Cc1cc(C)c(OCC(=O)NCCC#N)c(C)c1 |
O=C([O-])C=CC(=O)N1CCN(c2ncnc3cc(c4ccc(F)cc4F)c(Cl)cc23)CC1 |
Cc1cn(c2cccc(Cl)c2Cl)c(NC2CC2)[nH+]1 |
Cn1ncc(C(=O)[O-])c1C(C)(O)C#N |
N#Cc1cccn1CCC(NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCC[NH2+]CC1 |
O=C(c1cc2c(s1)CCSC2)c1cc(Cl)ccc1Cl |
CS(=O)(=O)Nc1nc(CCl)cs1 |
Cc1cc(OCC(=O)N2CCC(C)(C(=O)[O-])C2)cc(C)c1Cl |
Cc1cc(C)cc(C#CCCCl)c1 |
COc1ccc(C2CC(=O)C(=C3SCCS3)C(=O)N2Cc2ccccc2)cc1 |
C=CC([NH3+])c1cc(=O)[nH]c(=O)n1C1OC(CO)C(O)C1O |
C#CCNC(NCC)=[NH+]CCc1ccc(OC)cc1Cl |
CC(NC(=O)Cc1csc(c2ccco2)n1)c1ccc(Cl)s1 |
Cc1c(NC(=O)C[NH+]2CCC(C(=O)NCCC(=O)Nc3ccc(Br)cc3)CC2)cccc1C(=O)N1CCOCC1 |
[N-]=[N+]=Nc1ccc(C=C2CC(CO)CCC2=O)cc1 |
CCOC(=O)c1cn(CC(=O)OC)c2ccc(F)cc2c1=O |
CCCc1cc2ccc(C)c(Cl)c2nc1NCC |
Cc1cc2c(c(F)c1F)C([NH3+])COC2 |
CCNc1ccc(Cl)c(Cn2cc(C(F)(F)F)cn2)n1 |
C[NH2+]C(CCc1ccc(C)s1)C(C)C |
CCC1(C)C(CCCCC(O)CN2C(=O)c3ccccc3C2=O)=CCC2C1CCC1(C)C(C(C)CCCC(C)C)CCC21 |
CCCCOC(=O)N(CCCSc1nc2cc([N+](=O)[O-])ccc2n1CC(=O)[O-])CCc1ccccc1 |
COC(C)C(C)Nc1cc(Cl)ccc1n1cccn1 |
O=C(NC1=C(N2CC[NH2+]CC2)CCN=C1)c1ccc(N2CCc3ccc(OCC[NH+]4CCOCC4)cc3C2=O)o1 |
CC=CC=Nc1ccccc1C=CN=CC=N |
CCCCn1nnnc1CSc1[nH]c(c2ccc(Br)cc2)c[nH+]1 |
CCn1c(CNc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)cc1Br |
C[NH+]=C(NCCc1ccc(C)c(OC)c1)NCC1(SC)CCOCC1 |
CC[NH2+]Cc1cc(c2ccc(C)cc2C)oc1C1CC1 |
CC1OCCC12C[NH+](CCc1ccc([N+](=O)[O-])cc1)CCO2 |
O=C1C=CC(=Cc2ccc3c(c2)OCCO3)O1 |
O=C(C[NH+]1CCN(C(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)CC1)NC1CC1 |
CN(c1nccnc1N)C1CCCC1 |
CC(C)C[NH2+]Cc1cccc(Br)c1OC(C)C(N)=O |
CCOC(=O)C1CCN(C(=O)NCCOc2cccc(C)c2)CC1 |
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