smiles
stringlengths 7
778
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CCC[NH2+]C(C)CCc1ccccc1C(F)(F)F |
CC(C)N1C(=O)C(NC(=O)C(=O)NCc2cccc(F)c2)c2ccccc21 |
CC(=O)c1ccc(OCC(O)COc2ccc(C)c(NC(=O)C(=O)[O-])c2)c(CCC(F)(F)F)c1O |
CC(Oc1cc(c2cc(N3CC4CC3CO4)nc(C3CC3)n2)cnc1N)c1ccccn1 |
CCN(Cc1ccccc1)C(C[NH3+])c1cc(Cl)ccc1Br |
C#CCn1c(O)c(N=NC(=O)C2CC2(c2ccccc2)c2ccccc2)c2ccccc21 |
CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(CCC[NH+](C)C)c2nc3c(Cl)cccc3s2)cc1 |
N#CCCCn1cc(CC(=O)C(=O)[O-])c2ccc(F)cc21 |
Cc1cc(Br)cc(Br)c1NCC(=O)[O-] |
COc1ccc(CCC(=O)CCC(C)(C)COc2cccc3c2C(N)=NS(=O)(=O)C3)cc1 |
CCOc1cc(NC(NCc2ncc(CC)s2)=[NH+]C)ccc1OC |
CC(C)C(NC(=O)C([NH3+])CC(=O)[O-])C(=O)NC(CC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(CCC[NH+]=C(N)N)C(=O)N1CCCC1C(=O)NC(CO)C(=O)[O-] |
[NH3+]CCSCC(=O)Nc1ccccc1[N+](=O)[O-] |
C[NH2+]C(CCc1ccccn1)c1ccc(OC)cc1 |
COCCN(CC(=O)N1CCCC(C)C1)C(C)=O |
CC(Cl)C1CCN(C(=O)CC(C)(C)C)CC1 |
CC12CCC(C3OC(=O)C(C(C[N+](=O)[O-])C4CCCC4)N=C31)C2(C)C |
CC1CN(C(=O)c2ccoc2)CC(CBr)O1 |
Cc1cc2c(Br)c(O)ccc2s1 |
C=CCN1C(=O)C(=Cc2c(OCC)ccc3ccccc23)C(=O)NC1=S |
CCCCC(=O)Nc1ccc(N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1C(=O)[O-] |
O=c1oc2c(O)cccc2c(OCC[NH+]2CCOCC2)c1c1ccccc1 |
CC(C)(C)NC(=O)COc1ccc(Cl)cc1CNc1ccc2[nH]c(=O)[nH]c2c1 |
COC(=O)c1ccc(NC(=O)CNc2cccc(OCCC(C)C)c2)cc1 |
Cc1c(C)c(Br)c(C)c(C2([NH3+])CCC2)c1O |
COc1ccc2[nH]c(C(C)(N)C(F)(F)F)nc2n1 |
CCOCc1cc(C=CC(=O)c2ccc(Cl)cc2)ccc1OC |
Cc1cccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(c4ccccc4Cl)C3=O)cc2)c1C |
Cc1oc(C(Cc2cn(C)c3ccccc23)NC(=O)C(CC(C)C)N(C)C(=O)NC2CCCCC2)nc1C(=O)[O-] |
CCC(C)C([NH3+])C(=O)N1CCCC1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)[O-] |
Cn1ccc(C2CCN(CC[NH3+])CC2)n1 |
Cn1cccc1C(=O)N1CCc2c(c(c3nncn3Cc3ccccc3)nn2C)C1 |
CCNC(=[NH+]CC(=O)NCCOC)N(C)Cc1cc(Cl)cn1C |
CC(C)(NC(=O)CCCCC(=O)[O-])C(=O)[O-] |
O=c1n(Cc2cnccn2)nc2c(NCc3ccccc3)c(c3ccc(Cl)cc3)cnn12 |
COCCOCOC(=O)c1ccccc1 |
CC(C)(C)OC(=O)C1CN([O-])C1Cc1ccccc1 |
Fc1ccc2c(c1)N1C[NH2+]N=C1C(=[NH+]CCCc1nc3ccccc3s1)N2 |
COc1ccc2c(c1)CC(C(C)(C)C)N2 |
C=Cc1ccc(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c(OC)c1 |
CCOC(=O)COc1ccc(C=NNC(=O)c2ccc(OCC)cc2)cc1OCC |
COc1c(N2CCC(C[NH3+])C2)c(F)cc2c(=O)c(C(=O)NO)cn(C3CC3)c12 |
CCC(C[NH3+])C(=O)c1ccc(C(C)(C)C)cc1C |
Cc1ccccc1CN(C)C(=O)C[NH+]1CCCN(C(=O)OC(C)(C)C)CC1 |
Cc1nc(N)cc(c2ccn(C)n2)n1 |
CCC(O)(c1ccccc1F)c1cccc2ccsc12 |
CC(C)(C)C(=O)Nc1ccc(NC(=O)CCCc2cccs2)cc1 |
c1ccc(C[NH+]2CCC(=NNc3ncnc4sc5c(c34)CCCC5)CC2)cc1 |
CNS(=O)(=O)c1ccccc1S(=O)(=O)N(C)CC(C)C(=O)[O-] |
COC(=O)c1ccccc1SNC(=O)NSc1ccccc1C(=O)OC |
CC(C)(C)CCC(Cn1cnc2ccccc21)NN |
O=C(COC(=O)c1ccc(c2ccccc2F)o1)NC(=O)c1ccc(OC(F)F)cc1 |
COc1ccc2nc(Nc3ccc(C[NH+]4CCN(C)CC4)cc3)sc2c1 |
COc1ccc(OC(C)C(=O)NCCOc2cccc(C)c2)cc1 |
O=C(c1ccc(NCc2ccco2)nc1)N1CCCC1 |
NC(=O)c1ccc(NC(=O)CCC2CC[NH2+]CC2)cc1 |
CCOCCCNC(=O)CCCOc1ccccc1C |
CSc1ccccc1C(=O)N1CCOC(C#N)C1 |
CCN(C)C(=O)C(C)NC(=O)C([NH3+])COC |
Cc1cccc(CCC2OC(=O)C2COC(c2ccccc2)(c2ccccc2)c2ccccc2)c1 |
CSC1OC(C(NC(=O)C(O)C(O)C(O)C(O)CO)C(C)O)C(O)C(O)C1O |
COc1nc(C)cc(=O)n1CC(C)=O |
[NH3+]CCCC#Cc1ccns1 |
Nc1cccc(C(=O)NC2CCCCC2)c1Cl |
Cc1ccc(S(=O)(=O)N(Cc2cccnc2)c2ccccc2)s1 |
CCCCCOCCOC(=O)C1=C(C)N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1 |
CC(=O)N(C)c1cccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC(C)C)c1 |
COC(=O)CCC([NH3+])(O)CCc1ccc(O)cc1 |
COC(=O)C1(C)CC(C)(C(=O)[O-])CC(C)(C(=O)NCCc2ccc(OC)c(OC)c2)C1 |
CC([NH3+])C1(c2ccc3[nH]cc(Cl)c3c2)CC1 |
CC1CN(c2nc3ccccc3c3nnc(C(C)C)n23)CC[NH2+]1 |
CC([NH3+])C1CCCCN1C(=O)c1cnn(c2ccccc2)c1 |
C#Cc1cccc(NC(=O)CNC(=[NH+]C)N2CCC(OCC)CC2)c1 |
CC(C)C(=O)NCCc1csc(C2CCN(C(=O)c3cccc(F)c3)CC2)n1 |
Cc1c(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)oc2ccccc12 |
C#CCOC(=O)N1CCN(c2ccc(c3cn(CNC(C)=O)oc3=O)cc2F)CC1 |
CC(C[NH3+])C(C)C1CC1(C(=O)[O-])c1cn(C)cn1 |
CCOC(=O)Cc1csc(NC(=O)C[NH+]2CCc3nc(NC(=O)C4CCCO4)sc3C2)n1 |
COc1ccc(n2c(C)nnc2SCC(=O)N(C)CCOc2cc(C)cc(C)c2)cc1 |
Cc1ccc2c(c1)C(C=O)CN2C |
O=C(C=Cc1ccc([N+](=O)[O-])s1)N1CCCC(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)C1 |
O=C(C[NH2+]CC1CCS(=O)(=O)C1)Nc1c(Cl)cccc1Cl |
CC([NH3+])=CC(=N)c1ccnc(C2CCC2)c1 |
COC(=O)Cn1nc(c2cccc(F)c2)c2ccccc21 |
CCC(CC)O[Si](OC(C)(CC)CC)(OC(C)(CC)CC)OC(C)(CC)CC |
O=C(c1c[nH]c(=O)c(Br)c1)c1ccccn1 |
CC=CC[NH2+]CC(=O)NCc1ccccc1 |
CCc1ccc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2ccc(O)cc2)cc1 |
N#Cc1c(COC(=O)C2(c3ccccc3)CC2)cn2ccccc12 |
CCCNc1nc(OC)nc(OCCCC(F)(F)F)n1 |
COc1cccc(CNc2cccc(Br)c2)n1 |
Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)cc1 |
Cc1ccc(C(=O)N(CC(F)(F)F)C2CC2)cc1O |
CS(=O)(=O)ON1CCCc2c1c(CC[NH+]1CCN(c3cc[nH+]cc3)CC1)n[nH]c2=O |
CCNc1cc(C(F)(F)F)[nH+]c2c(F)ccc(C)c12 |
C[NH+](CC1(CBr)CCOCC1)C1CCOCC1 |
C=CS(=O)(=O)CC(=O)NC(NC(=O)CS(=O)(=O)C=C)c1cccc(OCCCCS(=O)(=O)[O-])c1 |
C[NH+](Cc1ccc([Si](C)(C)C)cc1)Cc1ccccc1Cl |
FN(F)C1CCCC1N(F)F |
COCC1CCN(c2cccc(Cl)c2C(N)=[NH+]O)C1 |