smiles stringlengths 7 778 |
|---|
COC(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCC(F)(F)CC1 |
CCc1ccccc1n1c(CCl)nc2cc(F)c(Cl)cc21 |
Cc1c(C[NH+]2CCCC(c3nc(N(C)C)ncc3c3ccccc3)C2)cnn1C |
CC(NC(=O)CNC(=O)C[NH3+])c1ccc(N2CCCC2=O)cc1 |
COc1cc(C=CC(=O)OC(C)C(=O)N2CCc3ccccc32)cc(OC)c1OC |
CC1CC(Nc2ccc3nnc(c4ccccc4F)n3n2)C[NH+]1C1CC1 |
C[NH+]1CCN(NC2(C[NH3+])CCC(C(F)(F)F)CC2)CC1 |
COC(=O)C(C)C[NH+](C)C1CCCCC1O |
CC(=O)N(CCC(=O)Nc1ccc(C(C)(C)C)cc1)c1cccc(Cl)c1C |
N#CCCCCC(CCC#N)CCCCC#N |
Cc1cc(OCC(=O)c2ccc3c(c2)N(CCCC(=O)NCCC(C)C)C(=O)CO3)cc(C(C)C)c1 |
CC1=C(C(=O)Nc2ccccc2)C(c2ccc(OCc3ccc(Cl)cc3)cc2)n2nc(SCc3ccccc3)nc2N1 |
Cc1ccc(C(=O)N2CCC(C)CC2)c(C2CC[NH2+]CC2)n1 |
CCCCCCOC(=NCc1ccc(O)c(O)c1)OCC |
O=C(c1ccc(Oc2ccccc2)cc1Cl)c1cnc2nc[nH]c(Cl)c1-2 |
Brc1ccccc1COCCCOC1CCCCO1 |
CC(Oc1cc(c2nc3ccccc3[nH]2)cnc1N)c1ccccc1 |
CCOC(=O)C1=C(COCC[NH2+]C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1Cl |
O=C(C=Cc1ccc(O)cc1)Nc1ccc(Cl)c(Cl)c1 |
COc1cc(c2cc(C)no2)ccc1S(=O)(=O)NCc1ccc(N(C)C)cc1 |
CCN(CC)C(=O)NC1CCC(C(=O)N2CCSCC2)CC1 |
NC(=O)c1nn(Cc2ccccc2)cc1N |
OCC#CCOCC#CC#CCOCC#CCO |
Cc1ccc2nc(NC(=O)c3ccccc3C(=O)c3ccc(Cl)cc3)sc2c1 |
COC(C=CC(=O)Nc1ccccc1N)C(OC(=O)[N-]C(=O)c1ccccc1)c1cc(Br)ccc1O |
BrC(c1ccc2c(c1)COC2)C1Cc2ccccc2C1 |
CCSC1CCCC1[NH2+]Cc1ccccc1C1CC1 |
CCC(CC)(CNS(=O)(=O)c1cc(Br)ccc1N)SC |
CCOc1cccc(n2cc(c3ccccc3)[nH+]c2NC(=O)CN(Cc2ccccc2)C(=O)c2ccc(Cl)cc2)c1 |
C[NH2+]C(CCc1cn(C)c2ccccc12)C(=O)[O-] |
Clc1c(Br)nnn1Cc1ccc(Br)cc1 |
COc1cccc(N2CCN(c3ccc(C(=O)c4ccccc4)cc3[N+](=O)[O-])CC2)c1 |
CCCCO[Si](C)(C)OCC=Cc1ccccc1 |
CC(C)(NS(=O)(=O)c1cc(N)cs1)C(N)=O |
O=C(COCC1CCCCO1)N1CCC(c2cc(C(F)(F)F)n3ncnc3n2)CC1 |
COCCN(C)c1ccc(C(=O)N2CCCC(c3ccccc3)CC2)cn1 |
CN(Cc1ccccc1)C(C[NH3+])c1ccc(Cl)s1 |
CCc1ccc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(C)c(C)c3)n2CC)cc1 |
C=Cn1cc(C[NH2+]Cc2ccc(F)c(Cl)c2)cn1 |
COc1ccc(OC)c(S(=O)(=O)Nc2ccc(F)c(F)c2)c1 |
CCC(OC1CCCC1)C(=O)Nc1ccc(C(=O)NCC(=O)[O-])cc1 |
CCc1nc2c(C)ccnc2n1C |
CC(O)CC#Cc1ccc(C=O)o1 |
C[NH+](C)CCc1c(CSc2ccccc2)[nH]c2ccc(F)cc12 |
O=S(Cc1ccccn1)c1nc2sccc2[nH]1 |
CC(C)C([NH3+])C(=O)N(CC(=O)N(C)C)CC(F)(F)F |
O=S(=O)(c1ccccc1N1CCOC(CBr)C1)C(F)(F)F |
Cc1ccc(C)c(OCCC(=O)N(C)C(C)c2ccco2)c1 |
CCCC1(CN2CCSCC2S(C)(=O)=O)CCC[NH2+]1 |
CCC(C)C1C(=O)N(CC2CCCO2)CC2N1C(=O)C[NH+](C)N2C(=O)NCc1ccc(OC)cc1 |
CCN([O-])CCCCCCC(C)C |
CC[NH+](CCO)Cc1ccc(C=O)o1 |
CCC(C)(C)[NH+]1CCN(C2COC2)CC1 |
COCCN(CCO)C(=O)C1C2CC3CC(C2)CC1C3 |
CC(NC(=O)c1cccc(Cl)c1Cl)C(=O)N(C)C(C)CO |
Cc1cc2c(cc1C(=O)[O-])CC(C)(C)O2 |
[NH3+]CC1(c2ccc3nc(c4ccco4)[nH]c3c2)CC1 |
COCC[NH+](C)CC(=O)c1ccc(OC)c(Br)c1 |
Nc1cc(C(=O)NCc2ccno2)c2ccccc2n1 |
CC(N)C[NH2+]C(C)Cc1cc(Cl)ccc1O |
Fc1c(F)c(F)c([Si](OC2=CCCCC2)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F |
COc1ncccc1CNC(=O)N1CC(C)CC(C)C1 |
COC(=O)C(C)S(=O)(=O)N(C)Cc1ncc[nH]1 |
CCCCCCC1C(=O)OC(C)C1OC(=O)C(C)CC |
CCOc1ccc(c2cc(=S)nc(CC)[nH]2)cc1OCC |
COC(=O)c1ccn2nc(C3CC[NH+](C(C)C)CC3)nc2c1 |
CCC([NH3+])(CC)C(=O)N1CCC(NC(=O)COC)CC1 |
COc1ccc(N(C(C[N+](=O)[O-])c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 |
Cn1ncnc1SCc1cccc([N+](=O)[O-])c1F |
Cc1cccc(CC2(O)CC[NH+](C(C)(C)C)CC2)n1 |
NC(=O)c1c(NC(=O)COC(=O)CCc2ccccc2)sc2c1CCC2 |
COC(c1cccc(OCc2cccnc2)c1)(c1cccc(C#N)n1)c1cccc(C#N)n1 |
FC(F)(F)c1ccc(C2C(=S)C2S)cc1 |
Clc1ccc2nonc2n1 |
CSc1ccc(C(=O)Nc2nnc(c3cc(C)cc(C)c3)o2)cc1 |
Cc1cc(C)c(c2csc(NC(=O)CSc3nnc(SCC(N)=O)s3)n2)cc1C |
CSCCC([NH3+])C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)[O-] |
Cc1cc(C)c(C(=O)CS(=O)c2ccccc2C)cc1C |
CCn1c(C)cc(CNc2cccc(Br)c2)c1C |
CN(C(=O)c1ccc(C(=O)Nc2ccccc2)cc1)c1ccccc1 |
O=C(Cc1ccc(NS(=O)(=O)C2CCCCC2)cc1)NCC(F)(F)F |
C=CCc1ccc(OCCn2c(CCCNC(=O)c3cccc(Br)c3)nc3ccccc32)c(OC)c1 |
c1ncc(CNc2ccc3sccc3c2)o1 |
CCOC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)c1ccccc1 |
COc1ccccc1C=CC(=O)NC(=S)Nc1cccc(C(=O)N(C)Cc2ccccc2)c1 |
CC(Oc1cccc(F)c1)C(=O)N1CCC(C(C)[NH3+])CC1 |
CN1CC=Cc2c(C3=CC(c4cc(C5=NC(C6=CC=C(C7=CC=CC[NH2+]7)C[NH2+]6)N=C(C6C=CC(c7ccccn7)=C[NH2+]6)N5)cc(c5cc6ccccc6c6ccccc56)c4)[NH2+]C=C3)cccc21 |
Cc1ccc2c(c1)C([NH+](C)CCN1CC[NH2+]CC1)CC2 |
CC(C[NH+]=C(N)N1CCN(c2ccc(F)cc2)CC1)Cn1cccn1 |
CC(C)n1c(c2nonc2N)nc2c(Cl)ncc(Br)c21 |
Fc1ccc(C2OC2(CCl)c2ccc(F)cc2Cl)cc1 |
COc1cccc(c2cnc(C[NH2+]Cc3ccc(C(F)(F)F)cc3)s2)c1OC |
CCS(=O)(=O)N1CC[NH+](CCCCCCCCCn2c(C)c(C)c3c4c(Cl)cc(=O)[nH]c4ccc32)CC1 |
CCNC(=O)Nc1nc2cc(c3cnc(N4CCC(C)(COCC)CC4)nc3)cc(C[NH2+]C)c2s1 |
COC1CCC(N2C(=O)CNc3ncc(c4cnc(c5ncn[nH]5)cc4C)nc32)CC1 |
O=C1N=Cc2ccc(OCCC[NH+]3CCN(c4cccc5cc(F)ccc45)CC3)c(F)c21 |
Cc1cnc(C[NH+](C)C2CCN(Cc3ccc(C(N)=O)cc3)C2)o1 |
CCOc1ccc(NC(=O)C(C)Sc2nnnn2c2cccc(Cl)c2)cc1 |
Cc1cc(C)n(CC(=O)NNS(=O)(=O)c2cccc(Br)c2)n1 |
CC(C)CNC(=O)NC(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1 |
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