smiles stringlengths 7 778 |
|---|
CCC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2cccc(C(C)=NO)c2)CC1 |
CCc1[nH]nc(C(=O)NC2CCCCC2)c1S(=O)(=O)Cl |
CC(C)(C)c1cn2c([nH+]1)CCC(NC(=O)CC1CCCS(=O)(=O)C1)C2 |
Cc1nc2cc(CNC(=O)C3CNNC3c3cccc(F)c3)ccc2n1C |
Cn1c2ccccc2c(C(=O)C[NH+]2CCN(S(C)(=O)=O)CC2)c1c1ccccc1 |
COC(=O)c1c(C)oc(NC(=O)c2c(OC)cccc2OC)c1C#N |
Cc1cc2nc(c3ccccc3)cc(NCCc3nc(=O)cc(C)[nH]3)n2n1 |
CCCC([NH2+]Cc1cc(C#N)ccc1F)c1cccs1 |
COC(=O)c1cc(N)cnc1NC(C)C[NH+]1CCOCC1 |
CCCC([NH3+])CC(=O)Cc1ccn(C(C)CC)n1 |
COCCOCCCNS(=O)(=O)c1ccccc1OC |
CC1CCC(NC(=O)c2ccc(C#N)cn2)(C(=O)[O-])CC1 |
Cc1cn(c2ccc(Br)c3ccccc32)c(NC2CC2)[nH+]1 |
CCSCCC(C)[NH2+]C(C)c1ccc(S(N)(=O)=O)cc1 |
Nc1cnn(CCn2ncc(N)c2N)c1N |
COc1cc(c2cc(C(=O)NCC#CCOc3cccc4c3OC(C)(C)C4)[nH]n2)cc(OC)c1OC |
CC(NC(=O)OC(C)(C)C)C(=O)N1CCCC(Oc2ccc(N(C)C)nn2)C1 |
O=C(NCC(=O)N1CCS(=O)c2ccccc21)c1ccccc1 |
COc1coc(C(=O)N(CC2CCCO2)C2CCC(C)CC2)cc1=O |
[NH3+]CC(c1cccc(Br)c1)C(O)c1cc(Br)c(Br)s1 |
CCOC(=O)C(C)(C)c1csc(N(C)C)n1 |
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=S)Cc3cccnc3)C2SC1 |
CCc1[nH+]ccn1Cc1nc2cc(C(=O)[O-])ccc2s1 |
CCOC(=O)c1ccc([n+]2c[nH]c(N)c2)cc1 |
Cc1cncc(C(=O)Nc2ccc(C(N)=[NH+]O)cc2Br)c1 |
C[NH+]1CCC2(CC1)CC1C=CC=CC1O2 |
O=C1CCC(CCCOCC(F)(F)F)C(=O)N1 |
CCc1ccc(C(=O)N2CCN(C(=O)c3ccn(c4ccccc4Cl)n3)CC2)cc1 |
CC(C)c1ccc2c(Nc3cc(C(=O)Nc4ccc(Br)cc4)ccc3Sc3ccc(N)cc3)ncnc2n1 |
CCC1=C(c2cccc3sc4ccc(c5ccc6c(c5)-c5ccccc5CCC6c5ccccc5)cc4c23)N=C(c2ccccc2)CC=C1c1ccccc1 |
CCNC(=O)C(C)NC(=O)COC(=O)CNC(=O)c1ccccc1OCC |
CCCc1ccc(C(=O)N(C2CCC(CCOC(N)=O)CC2)C2CC2)cc1 |
O=c1ccc(n2cncn2)nn1CC1CC[NH+](CC2CCCCO2)CC1 |
CCOC(=O)Oc1[nH]c(CNc2n[nH]c3c(F)c(Cl)c(c4ccccc4)cc23)nc1SC |
CNC(=O)CCC(C[NH3+])c1ccc(N(C)C)cc1 |
Cc1cc2oc(=O)cc(COC(=O)c3ccccc3C(=O)c3cccs3)c2cc1C |
Cc1cc(C(=O)Nc2ccccc2)ccc1NC(=O)C(NC(=O)C1CC[NH+](CC(=O)Nc2cccc(C(=O)Nc3cccc(F)c3)c2C)CC1)C(C)C |
CCCc1[nH]n(c2ccc(F)cc2)c(=O)c1C(C)=Nc1cc(Cl)ccc1Oc1ccccc1 |
Cc1ccc(S(=O)(=O)N2CCCN(C(=O)NC3CCCCCCC3)CC2)cc1 |
CCOc1cccc(C(=O)N2CCCN(C(=O)c3cccc(OCC)c3)CC2)c1 |
CCCCCON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=CCSC12)c1csc(NC=O)n1 |
CCOC(=O)CC1(c2ccccc2F)C(=O)Nc2ccc(Cl)cc21 |
O=C(OC1COC2OCCC12)N1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)c2ccc(F)cc2)C1 |
CCN(C1CCN(C(=O)NCc2ncc(c3ccccc3)o2)CC1)S(C)(=O)=O |
CC(C)c1ccc(C(O)CCCC(C)(C)C)cc1 |
COc1ccc(Nc2cccc(Cl)c2)c(F)c1 |
COCCc1ccc(Oc2cc(N)nc(N)n2)cc1 |
Cc1ccc(CNc2c(c3ccccc3)nc3ncccn23)cc1 |
C#C[n+]1ccc(C=CC=C2C=CN(CC)c3ccccc32)c2ccccc21 |
COc1ccc(O)c(C(=O)NC(C)c2ccc(C)cc2)c1 |
COC1CCCN(C(=O)c2cc(N)c(F)cc2Br)C1 |
CCC1(C(=O)NCc2ccc(C)nc2)CCC[NH2+]C1 |
Cc1ccc(S(=O)(=O)S(=O)(=O)C(F)(F)F)cc1 |
COc1ccccc1CNC(=O)NC1CCN(C(=O)CN2C(=O)c3ccccc3C2=O)CC1 |
COc1nn(C)cc1C(=O)N1CC(S(=O)(=O)Cc2ccco2)C1 |
CCCCCCCCCCCCOc1ccc(C)cc1NC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2N(C)C(C)=O)c2ccccc2c1O |
CCn1c(C[NH3+])nnc1SCCOc1ccc(Cl)cc1 |
CC(C)Sc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 |
CCC[NH2+]C(C)C(C)(C)C[NH+](C)C(C)c1ccc(Cl)cc1 |
CC1CCN(c2ccc(NC3=C(Cl)C(=O)N(c4cccc(F)c4)C3=O)cc2)CC1 |
CCCc1ccc(Cn2nnc(C[NH2+]C)n2)cc1 |
O=C(NCC1(CO)CC1)c1ccc(F)cc1I |
Cc1cccc(CSc2nnc(C(C)NC(=O)Nc3ccc(F)c(F)c3)n2c2ccc([N+](=O)[O-])cc2)c1 |
CC(F)(F)C(F)(F)C(F)C(F)F |
CCCNC(=O)CC(=O)NC1CCCCCC1 |
CC(CC(N)=[NH+]O)[NH+](C)CC1Cc2ccccc2S1 |
CC(C[NH2+]C1CC1)Sc1ncco1 |
CCc1nnc2sc(c3ccc(c4ccc([N+](=O)[O-])cc4)o3)nn12 |
O=C(CN1C(=O)COc2ccccc21)NC1CS(=O)(=O)CC1N1CCCCC1 |
COc1ccc2c(c1)NC(=O)C2=Cc1[nH]c(C)c(C(=O)NOC[NH+]2CCOCC2)c1C |
C=C[NH2+]CCc1csc2ccccc12 |
CC(C)CCn1c(CCNC(=O)C=Cc2ccccc2)nc2ccccc21 |
CNC(=O)C(C)[NH+]1CCCC1C1CC[NH2+]CC1 |
O=C([O-])c1cc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)ccn1 |
CC1C=Cc2sc3c(c2N=C1)N=CCC=C3 |
CC(C)(C[NH3+])C(=O)Nc1ccc(NC(=O)C2CC2)cc1 |
CCC[NH2+]Cc1cn(Cc2c(C)cccc2C)nn1 |
Cc1ccccc1N1C(=O)OCC1C1CC[NH2+]CC1 |
CCCCCN=C1CCC(C)(C(C)(C)CC)C(C)(OCCCO)C1 |
FC(F)(F)Oc1cccc(c2c[nH+]c3ccc(NC4CCOCC4)nn32)c1 |
OC(CCC1CC[NH+](CC2C[NH+](Cc3ccc(Cl)cc3Cl)CC2c2ccsc2)CC1)c1ccccc1 |
C[NH+]=C(NCc1ccc(C)cc1C)NCC1CCC[NH+]1C |
O=C1CC(c2cccs2)Cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(Nc3ccccc3)c21 |
COc1ccc(OC)c(C2=C(O)C(=O)N(c3cccc(NC(C)=O)c3)C2c2cn(C)c3ccc(OC)cc23)c1 |
Cn1c(=O)c2c(c3ccncc3)n(Cc3cccc4ccccc34)nc2n(C)c1=O |
CC[NH2+]C(c1nccn1C)C1CCC(C)C1 |
COc1ccc(Cl)cc1NC(=O)C1CC[NH+](C(C)C(=O)Nc2ccc(C(=O)NC(C)C)cc2C)CC1 |
O=[N+]([O-])c1ccc(OC2CC(O)C23CCCC3)c(F)c1 |
O=C([O-])c1ccc2c(c1)CCN2Cc1ccc(CO)cc1 |
COc1ccc(NC(=O)c2cn[nH]c2S(=O)(=O)Nc2ccc(Cl)cc2)cc1OC |
O=C(CNC(=O)OCc1ccccc1)NCc1cn(c2ccccc2)nc1c1ccc(F)cc1 |
O=C([O-])c1cccc(S(=O)(=O)[S-])c1 |
Cn1nnc2cc(C(=O)N3CCCC(C(=O)N4CCCC4)C3)cnc21 |
C=C(C)COCCNc1ccc(C(=O)[O-])cc1Br |
CN(C1CCC([NH3+])CC1)S(=O)(=O)CC1CCCO1 |
CC1c2cccn2CCN1S(=O)(=O)c1cn2c([nH+]1)CCCC2C |
CC1CC(OCc2cccc(C#CCO)c2)CC(C)(C)C1 |
CCc1ncccc1C(CC(=O)[O-])NC(=O)CNC(=O)c1cccc(NN2CCCCS2)c1 |
CCOc1cc(C=C(C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)c(Br)cc1OCc1ccc(Br)cc1 |
COc1cc(OC)cc(OCCC(C)=O)c1 |
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