smiles
stringlengths 3
3.54k
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CCOC(=O)c1cn[nH]c1[NH+]=C1CCCCN1C |
COCOc1ccc(C=CC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 |
Cc1cc(-c2csc(Nc3ccc(Cl)cc3)n2)ccc1Cl |
CC1(C(=O)[O-])CCCN(C(=O)CCc2cccc(Br)c2)C1 |
CC(CO)NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1 |
C=CCCC[NH2+]C(C)C(=O)NCC(C)C |
C1=CC2CCC(CCC3CCc4ccccc43)C2C=C1 |
CCOc1ccc(NC(=O)c2ccns2)cc1 |
CC(C)([NH2+]Cc1noc(-c2ccc(Cl)cc2)n1)C(=O)[O-] |
CCCCCCCOc1cccc(NC(=O)C[NH2+]Cc2ccccc2Cl)c1 |
NC(=O)c1nc2c(O)cccc2o1 |
Fc1ccc(C[NH+]2CCCCC2c2nc(CCOCc3ccccc3)no2)cc1F |
C=C1CC(C)CC2CC=CC(CC=CC(=O)OC(C(C=CC3CC(C)=CCO3)OCc3ccc(OC)cc3)CC=CC(OCOC)C1)O2 |
CS(=O)C1(CNC(=O)N2CCCC3(CCOCC3)C2)CC1 |
CN1C(=O)C(=Cc2ccc(O)cc2)SC1=[NH+]c1cccc(Cl)c1 |
CCc1cc2ccc(OC)c(C)c2[nH]1 |
CC1CCN(C(=O)COc2ccc(C=NNC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)CC1 |
CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)CN2C(=O)C(Cc3ccc(O)cc3)[NH2+]C2C(O)C(O)C(O)C(O)COC1=O |
CCC1(O)CN(C(=O)CSCc2cccc(Cl)c2)C1 |
COCCC(NC(=O)OC(C)(C)C)c1ccc(Cl)cc1 |
CCc1cccc2c(C[NH2+]Cc3ccc(C[NH+]4CCOCC4)cc3)c[nH]c12 |
O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)N1CC[NH+](Cc2ccccc2)CC1 |
CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccncc2)c1 |
CCCC1CCCCN1C(C)CC#N |
CC(C)(C#N)C(=O)NCC1(C2CC2)CC1 |
c1ccc(-n2nc(OCC3C[NH2+]CCO3)c3cccnc32)cc1 |
CC(C)c1[nH+]ccn1CCC(C)(C)C(N)=[NH+]O |
O=c1ccc(-c2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)n[nH]1 |
COc1ccc(C(=O)Nc2ccccc2C)cc1NC(=O)CCNC(=O)C1CC[NH+](C(C)C(=O)Nc2ccc(C(=O)N3CCC(C)CC3)cc2C)CC1 |
Cc1cc(C)n(CCc2nnc(-c3ccc(F)cc3)o2)n1 |
COc1cc(CSc2ccccc2)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)[O-])n1 |
CC(O)C(C)Sc1cc(Br)cc(C(=O)[O-])c1 |
Cc1cccc(C(=O)NCc2ccccc2NC(=O)CCNC(=O)OC(C)(C)C)c1 |
CCOCCCNC(=O)C=Cc1ccc2c(c1)OCO2 |
CNc1snc(C)c1C(=O)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 |
Cc1ccc(Cl)cc1C([NH3+])CC1CCCN(S(C)(=O)=O)C1 |
CN(C)c1nn(C)c2ccc(Nc3nc(NC(C[NH3+])Cn4cccn4)c(F)cc3C(N)=O)cc12 |
CC(C)C([NH3+])C(C)(C)C(C)C |
N#CC1C(c2ccccc2C2=CCCC2)C(CO)N1C(=O)Cc1ccncc1 |
C[NH2+]Cc1cn(CC2CC3CC[NH+]2CC3C(=O)Nc2cccc(O)c2)nn1 |
Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)NC(C)C12CC3CC(CC(C3)C1)C2 |
CCCCN(c1ncc(C[NH3+])s1)C(C)CC |
CC1(C)COCC[NH+]1CCNC(=O)NCC1CCCS1(=O)=O |
CCN(CC)C(F)(Cl)C(F)F |
Cc1cc(Br)c(NC(=O)C2(C)CCCC[NH2+]2)cc1[N+](=O)[O-] |
Cn1ccc(C(=O)NCC2CCCCO2)cc1=O |
C=CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)NC1CCCCC1 |
Cc1c(O)cccc1Oc1cccnc1C#N |
CCN(C(=O)c1c(F)cc(Br)cc1F)c1ccccc1N |
Cc1cc(C(=O)N2CCCc3ccc(C)c(Br)c32)ncn1 |
Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C)c1N(C)C1=[NH+]CCS1 |
COc1ccc(C(O)CNC(=O)c2ccc(Cl)c(F)c2)cc1 |
C=CC1=CCC2C(=O)N(c3cc(-c4sc5ccc(Cl)cc5c4C)nn3C)C(=O)C2(C)C1c1cc(Cl)c(O)c(OC)c1 |
Fc1ccc(C[NH2+]CCN2CC[NH2+]CC2)c(F)c1 |
COc1ccc(CC(=O)NC2CC2)cc1 |
O=Cc1ncc(-c2cc(Br)ccc2F)s1 |
Cc1[nH]nc(C(=O)N2CC=C(c3cnc4[nH]cccc3-4)CC2)c1Br |
CCOC(=O)C(C)CP(=O)(OC12CC3CC(CC(C3)C1)C2)C(Cc1ccccc1)NC(=O)OC(C)(C)C |
O=C(N1CCC(O)CC1)N1CC(c2cccc(OC(F)(F)F)c2)CC(c2nc(C3CC3)no2)C1 |
CCOc1cc(C=C2N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc(I)c1OCc1ccc(C)cc1 |
CCc1ccc(OCc2c(CC)cccc2NC(=S)OC)c(C(F)(F)F)c1 |
CC(C)(C)OC(=O)N1CCN(c2cccc(Br)n2)CC1 |
CC(c1ccc[nH]1)[NH+]1CCC([NH3+])CC1 |
Cn1nc(-c2sccc2F)nc1N |
CC(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)NOCC=C(Cl)Cl |
CCOc1ccc2c(c1)C(C(C#N)C#N)C([N+](=O)[O-])=C([NH2+]C)O2 |
CCCC1CCC(c2nc(=O)cc(CCl)[nH]2)CC1 |
CCN(Cc1nc2c[n+]([O-])c3cc(Br)ccc3c2n1CC)C(=O)OC(C)(C)C |
CC1(C)CCSC(Nc2cccc(Cl)c2Cl)=[NH+]1 |
CN(C)c1ccc(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1 |
Cc1c(CNC(=O)NCC(c2ccccc2)C(C)(C)CO)cnn1C |
CNC(=O)C1CCCN1C(=O)NC1CCC2CCCC2C1 |
CC(C)c1ncc(C(=O)NCc2ccccn2)cn1 |
Cc1cc(C)nc(N2CCC(C(=O)Nc3ccc(O)cc3C)CC2)n1 |
[NH3+]CC(=O)NCc1cn(-c2cccc(F)c2)nn1 |
Nc1cc(C(=O)[O-])cnc1Nc1ccccc1C(F)(F)F |
C=CCOc1ccc(-c2nc(=O)c(CCC(=O)N(C)C3CCCCC3)n[nH]2)cc1OC |
CCC1(CO)CC[NH+](Cc2ccc(OC)cc2OC)CC1 |
C1=C(Oc2ccccc2)OCC1 |
COc1ccc2c(c1)[nH]c1c(N3CC[NH+](Cc4ccccc4)CC3)ncnc12 |
CN(C)C(=O)C(CCO)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12 |
C=CCn1cc(C(=O)NC2CCCCCC2)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21 |
Nc1c(Cl)cc(NC2OC(CO)C(O)C(O)C2O)cc1Cl |
NCC[NH2+]C1CCc2ccc(Br)cc21 |
CC(C)C1=NNC[NH+]=CN1C(C)C |
CCCCCc1[nH]c(C)nc1Br |
CC(CCS(C)=O)[NH2+]C1c2ccccc2OC1(C)C |
CCc1c(C(=O)[O-])cnn1Cc1ccc(F)cc1 |
CCOc1cncc(C([NH3+])c2cc(F)cc(F)c2)c1 |
CC(O)(c1ccc(O)cc1)C(F)C(=O)[O-] |
O=P(OCCCl)(OCCCl)c1cc(-c2ccccc2)n[nH]1 |
Cc1cnoc1-c1ccc(CC(=O)[O-])n1C |
CCc1nnc(NC(=O)c2cc[n+]([O-])cc2)s1 |
Cc1cccc(-c2cn[nH]c2C2CCN(C(=O)c3ccc[nH]3)CC2)c1 |
COc1cccc2c1cc(C(O)c1ccc3n[nH]c(C)c3c1)n2S(=O)(=O)c1ccccc1 |
Nc1c(Cl)cc(NC(=O)c2cccc(N3CCCS3(=O)=O)c2)cc1Cl |
Cc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)NCc4ccc(F)cc4)nnc23)c1C |
CCOC1CC([NH3+])(C(=O)NCCOc2ccc(F)c(F)c2)C1(C)C |
CCOC(=O)c1c(NC(=O)CSc2ccccc2F)oc(C)c1C(C)=O |
COc1ccc(CC(=O)[NH+]=C2SC3CS(=O)(=O)CC3N2Cc2ccccc2Cl)cc1OC |