smiles
stringlengths 7
778
|
|---|
COC(C)(c1ccccc1)C(C)C
|
C=CC(=O)OCCCCCCSCCC#N
|
COC(=O)c1sc2cc(NC(=S)N3CC[NH+](Cc4ccccc4C)CC3)ccc2c1Cl
|
Cc1ccc(CNC(=O)c2ccc3c(c2)C[NH2+]C3)cc1
|
COc1cccc(C(=O)NCCn2nc(c3cccs3)n(C3CC3)c2=O)c1
|
Cc1nc(C=Cc2cn3c([nH+]2)-c2ccccc2C3)nc2ccccc12
|
CC(C)(C)C(=O)C1(C[NH3+])CCC1
|
CC1CCCC(CNS(=O)(=O)c2ccccc2NN)C1
|
Cc1ccc(C(=O)COC(=O)C=Cc2ccccc2Cl)s1
|
CS(=O)(=O)N1CCCN(c2nccc(c3ccccn3)n2)CC1
|
Nc1nc(N)c2nc(CNc3cccc(C(=O)NC(CCC(=O)[O-])C(=O)[O-])c3)cnc2n1
|
CC(C)(C[NH2+]CC1(C[NH3+])COC1)c1ccc(Br)cc1
|
CC(C)(C)OC(=O)N1CCCC1C(=O)CCC(=O)c1ccc(OCc2ccc(C(=O)CNC(=O)C3CCCN3C(=O)OC(C)(C)C)cc2)cc1
|
CCc1cc(Nc2cc(N3CCOCC3)nc(N3CCCC3c3cc(c4ccccn4)no3)n2)n[nH]1
|
Cc1ccc(C(=O)NC2CCN(C(=O)C3C[NH2+]C3)CC2)s1
|
CCc1[nH]c(C(=O)N2CC[NH+](Cc3ccncc3)CC2)c(C)c1C(=O)OC
|
COC(=O)CC(C)NC(=O)c1cc(Br)cn1C1CC1
|
CCc1nc(CC)n(c2nccc(C)c2C(N)=[NH+]O)n1
|
CCN(CC(C)C(=O)[O-])C(=O)c1ccc(Cl)cc1Cl
|
COc1cccc2c1CC[NH+](CCCc1c[nH]c3ccc(I)cc13)C2
|
COc1cc(C=C2CC3(CCOC3)CN3C2=[NH+]OCC3(CO)c2ccc(F)cc2)ccc1n1cnc(C)c1
|
NC1=[NH+]C2(CCc3c(cccc3c3cncs3)C2)CO1
|
O=c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2Cl)c[nH]1
|
CCOc1cc(N2CCCC2c2csc(C)n2)ncn1
|
COC(=O)c1cc(OCC=C(Cl)Cl)cc(Cl)c1O
|
CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+]1(C)CC=CCC1
|
COC(=O)NC1=[NH+]CC(c2ccc(Cl)c(Cl)c2)CN1
|
COc1ccc(C(O)c2ccncc2OC)c(OC)c1
|
O=C(NCC1CCCc2ccccc21)c1ccc(S(=O)(=O)C(F)F)cc1
|
CC(=O)N1CC[NH+](C2CC(C)OC2=O)CC1
|
CC(C)[NH2+]CC1(OCc2ccccc2Br)CCCCCC1
|
CC1CCC(OC(=O)C([NH3+])c2ccccc2)CC1C
|
NC(=S)c1ncccc1S(=O)(=O)NCCc1nccs1
|
CCC[NH2+]C(c1ccccc1Cl)c1ncc(Br)cc1Br
|
CC([NH3+])(CC(=O)[O-])c1cnc(Cl)c(N)c1
|
CN1CC[NH+](CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1=O
|
CCC1CC[NH+](Cc2ccc(C(N)=S)c(OC)c2)CC1
|
CN(C1CCCCC1O)S(=O)(=O)c1cc(N)cc(F)c1
|
CCCNC1(C#N)CCC([NH+](CC)C(C)COC)C1
|
CCNC(NCCC(=O)NC1CCS(=O)(=O)C1)=[NH+]CC1(CCOC)CCCC1
|
CC1CC(c2cccc3c2OCO3)=Nc2ccccc2S1
|
O=c1cc(C[NH+]2CCC(CCc3ccccc3)CC2)nc2ccccn12
|
COc1cccc(CC(=O)N2CCCCCCCC[NH+](Cc3ccc(C)cc3)Cc3ccccc32)c1
|
COc1cc(C=NNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc(Br)c1OCc1ccccc1
|
CN(C)C(=O)Cc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1
|
CC1(C)C[NH+](CC(N)=S)CCCO1
|
COc1ccc(NC(=O)c2cccc(Nc3nc(=O)c(C)n[nH]3)c2)cc1Cl
|
CN1C(=O)C(C)(C)c2cc(C3C[NH2+]3)ccc21
|
CCOc1cc(Cl)ccc1C(=O)N(C)C(C)C(=O)[O-]
|
CCOC(=O)c1snc2c1NC(C)CO2
|
CCNC(=O)CCn1c(=O)[nH]cc(C(C)=O)c1=O
|
NC(=O)C1CN(C(=O)NC2CCCc3ccccc32)CCO1
|
CCCCCCCCCCCC#CC#CC(O)C([NH3+])CO
|
COC(=O)c1cc(OC)c2c(c1)S(=O)(=O)C=C2
|
O=C(CC1CCCO1)NCc1cccnc1n1cccn1
|
Cc1n[nH]c(C)c1NCC(C)C
|
CC=CC(=CCC)C[NH+](C)C(C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1)C(C)C
|
CNC(=O)CCC1(OC)CCCN(C(=O)c2cccc(=O)[nH]2)C1
|
CCOc1ccc(NC(=O)CCCC(=O)[O-])c([N+](=O)[O-])c1
|
CCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)C(=Cc3cccc(Cl)c3Cl)NC(=O)c3ccccc3)c2)c2ccccc2)sc2c1CC[NH+](Cc1ccccc1)C2
|
Cc1nn(C)cc1NC(=O)N1CCC(Cc2cccnc2)CC1
|
CC(C)c1cn2cccc(OCc3cccc(C#N)c3)c2[nH+]1
|
Cc1cc2c(Nc3nc(NC4CCCCC4[NH3+])nnc3C(N)=O)cccc2n1C
|
CCN(Cc1cccc(C)n1)CC1([NH3+])CCC1
|
O=C(NC1CCOC1)c1ccc2ccccc2c1O
|
C#CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC(COC(=O)NCC)C(C)(C)C)C1(C)CCCCC1)C(=O)C(=O)NCC
|
Cc1cccc(c2nnc(C[NH3+])n2C2CC2)c1Cl
|
CC1(NC(=O)C2([NH3+])C3CCCOC3C2(C)C)CCCOC1
|
Cc1ccc(C#CC(O)c2ccccc2O)cc1
|
CCc1ccccc1n1cnnc1SCC(=O)N1CCC(c2nc3ccccc3s2)CC1
|
c1ccc2c(SCCCCCSc3ccnc4ccccc34)ccnc2c1
|
FC(F)(F)c1ccc(CC2CO2)cc1
|
Cc1ccccc1C[NH2+]C1CN(C)C1
|
Nc1cccc2c1ccn2COCC(F)(F)F
|
C=C(Cl)CN(Cc1ccccc1)NC(C)=O
|
CCN1C(=O)C(C)(C)C(C)(C)C1=O
|
C=C1CC(O)C2C(C)(C)CCCC2(C)C1C=CC1=CC(=O)OC1O
|
Cc1cc(C(F)(F)F)ccc1c1cc(Cl)c(NC(=O)C(Cc2ccc(C(=O)NCCS(=O)(=O)[O-])cc2)c2ccc(C=CC(C)(C)C)cc2)cc1C
|
CC(C)(C)OC(=O)N1CSCC1C(=O)NC(CSC1CCCCC1)C(=O)N1CCC([NH2+]Cc2ccccc2)CC1
|
NC(=O)C1CCC(NC(=O)CC2CC3CCC(C2)[NH2+]3)CC1
|
COc1cc(C(C)C)c(C=CC#N)c(c2ccc(F)cc2)c1OCc1ccccc1
|
CN(Cc1csc(Br)c1)S(=O)(=O)Cc1ccc(C#N)cc1
|
[NH3+]C1CC1c1cc(Br)c2c(c1)OCCCO2
|
O=C1COc2ccc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2N1
|
C1=CC2C=Cc3ccc4ccc5c6c4c3C2C6=C1CC5
|
CCc1cccc(C)c1NC(=O)NC(C)CC
|
O=C(CC1C[NH2+]C1)NC1C=CC(C(=O)[O-])C1
|
CCOc1cc(S(=O)(=O)c2ccc(C)cc2)cc(O)c1[O-]
|
O=S(=O)(NC1C2COCC21)N1CCc2ccccc2C1
|
CCc1sc2nc(SCC(=O)Nc3c(C)cccc3C)n(Cc3ccc(C)cc3)c(=O)c2c1C
|
CC(Sc1ccccn1)C(=O)Nc1cc(Cl)ccc1Cl
|
COC(=O)C1CC[NH+](Cc2nn3c(=O)cc(C)nc3s2)C1
|
CN(CCc1noc(c2ccc(C(=O)N3CCOCC3)cc2)n1)C(=O)COc1ccc(Cl)cc1
|
CCCCSC(C)C(=O)N(CCC(=O)[O-])CC(C)C
|
CCOc1cccc2sc(N(CC[NH+](CC)CC)C(=O)C=Cc3cc(OC)c(OC)c(OC)c3)nc12
|
CCCCCCCCCCCCCC(S)CC(=O)[O-]
|
CCN(c1ccccc1)c1cc[nH+]c(C(=O)Nc2ccc(OC)cc2)c1
|
O=C1C(Nc2cccc(Cl)c2Cl)=C(Sc2ccc(Cl)cc2)C(=O)N1c1ccccc1
|
COC1(OC)CCN(S(=O)(=O)c2ccccc2)CC1
|
Cc1nsc(NC(=O)c2ccn(c3ccccc3N)n2)n1
|
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