smiles stringlengths 7 778 |
|---|
CC1CC2C3C4CC4C4(O)CC(O)CCC4(C)C3CCC2(C)C1(O)CCCO |
CCCCn1c(C)nnc1NC(=O)C(C)C |
CC1CCCC(N[PH2+][O-])C1 |
Cc1cnc(c2ccc(F)c(F)c2)s1 |
CCc1cc(=O)nc(C[NH2+]C2CC2)[nH]1 |
CCCCCCNC(=O)c1ccc(S(=O)(=O)NC(=O)c2cnc(C(=O)[O-])c(CCCCC)c2)cc1 |
C[N+](=O)c1cc(C=O)ccc1Oc1ccc(F)cc1F |
CCC(C)(C)C(=O)OCCCCCO |
CC1C(C)S(=O)(=O)CCN1S(=O)(=O)CC1CCCCO1 |
CN(CCc1cccs1)C(C[NH3+])c1cccs1 |
Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)Cn1nc(C)c2c(C(F)F)cc(c3ccccc3)nc21 |
CN(C)C1(C[NH+](C)C(CC[NH3+])C(=O)[O-])CCC1 |
NC(N)=[NH+]C(N)=[NH+]Cc1cc(F)ccc1Br |
CCCOc1ccc(C(=O)NN=Cc2ccc(c3cc([N+](=O)[O-])ccc3Cl)o2)cc1 |
CCC1SCCSC1C([NH3+])c1ccccc1 |
COc1ccccc1NC(=O)Cn1c(=O)n(c2ccc(C)c(C)c2)c(=O)c2c3c(sc21)CCC3 |
CCC1CCCCC1[NH2+]C(C)c1c(Cl)ccc(F)c1Cl |
COc1ccccc1OCC(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1 |
CC(C(=O)[O-])n1cnc2scc(c3cccc([N+](=O)[O-])c3)c2c1=O |
CC(C)(C)N(Cc1ccccc1)C(=O)NCCCl |
CC(NC(=O)N(CC[NH3+])C(=O)OC(C)(C)C)C12CC3CC(CC(C3)C1)C2 |
CCN(C)C(=O)C(C)NC(=O)c1ccccc1C#CCO |
CCC([NH3+])C(Oc1ccc(C#N)c(F)c1)c1sccc1C |
CC1c2ccc(N)c([O-])c2C(=O)C2=CC3(O)C([O-])=C(C(N)=O)C(=O)C([NH+](C)C)C3C(O)C21 |
C#Cc1ccc(C(COCCCOC2CCCCO2)OC2CCCCO2)cc1 |
CC1CN(C(=O)C2CC(C)(O)C2)c2ccccc21 |
C[NH+](C(CC[NH3+])c1ccccc1)C(C)(C)CO |
Cc1nc(c2ccc3c(c2)CCCO3)sc1[S-] |
CC(C1CCOC1)[NH+](CC(=O)[O-])C(C)(C)C |
Cn1c(=O)c2c(ncn2CC2SCC[NH+]2CC2CO2)n(C)c1=O |
COc1c(Cl)cc(C2(CC(=O)[O-])CC2)c(O)c1C |
C=Cc1c(C=CC)c2ccccc2n1c1ccc2c(c1)c1cc(n3c4ccccc4c4ccccc43)ccc1n2c1nc2c3ccccc3ccc2c(c2cccc3ccccc32)n1 |
CC(C)([NH3+])c1nn2c(C(F)(F)F)nnc2s1 |
COc1cccc(C2Nc3ccc(S(=O)(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3C3C=CCC32)c1OC |
CCCCN1C(=O)c2[nH]nc(c3ccc(OC)cc3)c2C1c1ccc(OC)cc1OC |
O=C(NN=C(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1 |
O=C(NC1CCc2c(F)cccc21)N1CCCSCC1 |
CCOC(=O)C1(Cc2ccccc2Br)CCN(Cc2ccccc2)C(=O)C1=O |
O=C(NC1CC1)c1ccc(C(=O)N2CCCC2)cc1 |
C[NH2+]C(CC(C)(C)OC)c1cccc(OC(F)(F)F)c1 |
N#Cc1cc(NC(=O)N2CCOCC2)ccc1F |
CN(C)c1ccc2c3c(c(=O)oc2c1)C1(C)CC2c4ccccc4C1C(C)(O3)[NH+]2C |
CN(CCCCCO)c1nc(Cl)ncc1N |
CC(=O)N1CCc2cc([N+](=O)[O-])c([N+](=O)[O-])cc21 |
Cc1nc(N)sc1Cc1ccc(N2CCC(C)CC2)cc1 |
Cc1cc(N2CCCC([NH+]3CCN(c4nc5ccccc5o4)CC3)C2=O)n(C)n1 |
CC(O)CNC(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1 |
CCC(Cc1ccccc1O)CC(C[NH3+])C(=O)[O-] |
CC(C)c1cc(C(C)C)c([Ge](=C(S)S)c2c(C([Si](C)(C)C)[Si](C)(C)C)cc(C([Si](C)(C)C)[Si](C)(C)C)cc2C([Si](C)(C)C)[Si](C)(C)C)c(C(C)C)c1 |
COC1CCCC([NH2+]CCCC[NH+](C)C)C1 |
COc1ccc(N)cc1OCCNC(=O)[O-] |
COC1CCC(O)(Cc2ccc(F)cc2Cl)CC1 |
O=C([O-])CCCc1nc(CO)c2n1CCCC2 |
CCC1([NH3+])CN(S(=O)(=O)CCOC(C)C)C1 |
CCCCC(C)Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-] |
CC(=O)N1CCC(NC(=O)CN2C(=O)CC(C)(CC(C)C)C2=O)CC1 |
N#Cc1ccccc1Cn1ccc(C(=O)[O-])cc1=O |
COc1ccc(N2CCOCC2)cc1c1cc(C(=O)[O-])on1 |
Fc1ccc(C2=Nn3c(nnc3c3cc4cccnc4nc3C3CC3)SC2)cc1 |
Clc1cccc(c2cnn(c3ccc(Cl)nn3)c2)c1 |
CCNC(=[NH+]CCc1ccc(F)c(Br)c1)N1CC[NH+](Cc2ccon2)CC1 |
[NH3+]C1CC1NC(=O)Nc1cc(Cl)ccc1Cl |
O=C(c1cccc2c1CCCC2)N1CCn2ncnc2C1 |
O=C(NC1CCCC1)C(Br)Cc1ccccc1F |
Cc1cc(CNC(=O)NCC2(C(=O)[O-])CC2)no1 |
CC(CC[NH2+]CC(=O)N1CCCCCC1)c1ccccc1 |
CC1OCCN(C(=O)Cc2ccc3c(c2)OCCO3)C1C(F)(F)F |
N#CC1CCCC1NC(=O)N1CCCCC([NH+]2CCCC2)C1 |
O=C(CC=Cc1ccccc1)OC1CC2CCC1C2 |
Cc1ccc(SCc2ccc(C(=O)Nc3cccc(C)c3C)cc2)cc1 |
CC(C)([NH3+])CCNc1ccc(C(F)(F)F)cc1 |
C[NH+]1CCN(C(=O)c2cnns2)CC1c1nc(C2CC2)no1 |
O=C(CCc1ccc(Br)cc1)N1CCC(S(=O)(=O)Cc2ccco2)CC1 |
NC(=O)c1ccc(NCCc2[nH]cc[nH+]2)nc1 |
Cc1cccc(NC(=O)c2ccc(n3nnc4cccnc43)cc2)c1C |
CC(C)SCC(=O)Nc1cccc(CCCO)c1 |
Cc1ccc(NC(=O)N2CCN(CC[NH3+])CC2)cc1C |
CCC(C)NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C |
CCCNC(=O)c1cccc(NC(=O)C2CCCN2C(=O)C2CC[NH+](C(C)C(=O)Nc3cccc(C(=O)NCc4ccc(F)cc4)c3C)CC2)c1C |
C1=C(c2ccccc2)CC(CCCCc2c[nH]c3cc4c(cc23)OCO4)[NH2+]C1 |
CCn1nc(C)c(Br)c1CN1CC(C)(CC)[NH2+]CC1(C)C |
Cc1cc(Br)ccc1NN=Cc1c(C)c(C#N)c(=O)n(C)c1[O-] |
COc1cccc(CNC(=O)COC(=O)c2cc(OC)cc(OC)c2)c1 |
CC(=O)Nc1ccc(S(=O)(=O)N2CCc3nc(NC(=O)c4cnccn4)sc3C2)cc1 |
CC(=O)c1ccc(C#Cc2cncc(C(=O)N=[SH](=O)c3ccccc3)c2)cc1 |
COc1ccc(C=CC(=O)N2CC[NH+](Cc3c(C)nn(c4ccccc4)c3C)CC2)cc1COc1ccccc1 |
Cc1ccc(C(=O)NC(C(=O)OCC(=O)N2CCCC2)C(C)C)cc1 |
CC(CNC(=O)c1cc(c2cccs2)[nH]n1)N(C)c1ccccc1 |
Cc1ccc(CCC(=O)C(C#N)C#N)cc1 |
CCCNC(NCC(c1ccccc1OC)[NH+](C)C)=[NH+]C |
Cc1cccc(CCNc2cc[nH+]c(C#N)c2)c1 |
O=C(NCC1(CBr)CC1)c1cccc([N+](=O)[O-])c1 |
O=C(CCC1CCCN(S(=O)(=O)c2cccc(F)c2)C1)NC1CCCCC1 |
Cc1ccc(C[NH2+]Cc2c(C(=O)[O-])n(Cc3ccc(C)cc3)c3ccccc23)cc1 |
COc1ccc(NC(=O)N(CC23CC4CC(CC(C4)C2)C3)CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(c5cc(C(F)(F)F)ccc5Cl)o4)CC(O)CCC(C)=CCCC32C)cc1 |
CN(C)c1ccc(C(=O)C2CC[NH+](C)CC2)cc1F |
O=C([O-])Cc1cccc(NC(=O)c2nc(C3CCC=CCC3)[nH]c2COC23CC4CC(CC(C4)C2)C3)c1 |
CCC(c1nc2ccccc2c(=O)n1c1cccc(C)c1)N(C)C(=O)c1ccc(Br)cc1 |
CC(C)([NH3+])CCC[NH+]1CCOCC1(C)C |
O=C([O-])CCC(NC(=O)c1ccc2c3c(cccc13)C(=O)c1ccccc1-2)C(=O)[O-] |
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