smiles
stringlengths 3
3.54k
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Cc1ccc(F)cc1OCC(=O)N1CCC(=O)CC1 |
Cc1ccc2c(c1)nc(CCl)n2CCc1ccnn1C |
COc1ccc(S(=O)(=O)N(CC(=O)NC(C)COc2ccccc2C)c2cccc(Cl)c2)cc1 |
Nc1ccc2c3c(ccc2c1)C1(OC(=O)c2ccccc21)c1ccc2cccc(O)c2c1O3 |
COc1ccc(C(=O)C(C)OC(=O)COc2ccc(Cl)cc2Cl)cc1 |
CC[NH+](CC)CCCCNC(NC(C)c1ccc(OCC2CC2)c(F)c1)=[NH+]C |
Cc1c(C(=O)Nc2cnn(CC3CCOCC3)c2)cccc1[N+](=O)[O-] |
CN(C)S(=O)(=O)c1ccc(CO)c(Cl)c1 |
CC(CC([NH3+])Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)[O-] |
CCCCCCCCSC(C)OP(=O)(OC(C)SCCCCCCCC)OC(C)SCCCCCCCC |
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O |
Cc1cc2c(cc1C)OC(C(=O)N1CCC(C)C(O)C1)C2 |
Cc1ccc(C(CNC(=O)c2cccc(N3CCCS3(=O)=O)c2)[NH+](C)C)cc1 |
CC=CC(OC)C(O[Si](C)(C)C(C)(C)C)c1ccccc1 |
CCC(Oc1cc(C)cc(C)c1)C(=O)Nc1ccccc1SC |
COC(=O)C(C(=O)C1(C)CC1)C(C)C |
CC(C)NC(=O)C(C#N)=CN1CCCc2ccccc21 |
CCNC(NCC[NH+]1CCCN(C)CC1)=[NH+]Cc1cc(Cl)ccc1OC(F)F |
O=C(NCCOC1CCCCC1)NC1CC1c1ccccc1 |
F[n+]1ccc(-c2ccccc2)cc1 |
CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](CCC(C)c1ccc(C)o1)CC2 |
Cc1cccnc1Cc1ccc(OC(=O)N2CCC(COn3cccn3)CC2)cc1 |
CC(C)c1cc(=O)n(CC2CC[NH+](Cc3ncon3)CC2)cn1 |
CC(=O)N1CCN(C(=O)C(C)[NH2+]C2C3CCOC3C2(C)C)CC1 |
CS(=O)(=O)NC(=O)C([NH3+])CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)[O-])c1O |
CC1(C)CN(C(C[NH3+])c2cc(Br)c(Br)s2)CCO1 |
Cc1ccc(NC(=S)n2nc(C)c(CC(=O)c3cc(O)ccc3O)c2C)cc1 |
CCOc1ccc(Br)cc1C(=O)Nc1cccc(OCC(=O)OC)c1 |
Cc1ccc(NCc2cccs2)c(C)n1 |
CC1(O)CCCN(C(=O)c2ccc(=O)[nH]n2)CC1 |
Cc1ccc2oc(-c3cc(NC(=O)c4ccc(C(C)C)cc4)ccc3Cl)nc2c1 |
CCC([NH3+])c1nnc(S(C)(=O)=O)n1Cc1ccccc1 |
Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccoc3C)n2C(C)C)c1 |
CCC(C)N1C[NH+](C)CN=C1N[N+](=O)[O-] |
COC(=O)c1cc(F)c(F)c(C)c1F |
CCC(NC(=O)CCC(=O)NC1CCCCCCC1)c1ncnn1C |
Cn1ccnc1SCC(=O)Nc1ccc(C(=O)Nc2ccc3oc4ccccc4c3c2)cc1 |
CCC[NH2+]C(CSc1nnc(SC)s1)C1CCOC1 |
O=C(NCCCCC(F)(F)F)c1cc(Br)ccc1I |
C1=C(c2ccccc2)n2c3c(c4ccccc42)CCCC3C1c1ccccc1 |
Cc1cccc(N2CCN(S(=O)(=O)c3ccc(N4CCCCC4=O)cc3)CC2)c1C |
COC(=O)c1cccc2c(Cl)nc(-c3ccncc3)n12 |
Nc1ncccc1C[NH+](Cc1cccs1)C1CC1 |
CC1(C)c2c(cc(-c3nc(-c4ccccc4)c4ccccc4n3)c3ccccc23)-c2c1c1ccccc1c1ccccc21 |
Cc1occc1C(=O)Nc1cc(NC(=O)c2cccn2Cc2ccccc2)ccc1F |
C=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)C(=O)NCC |
CC(=O)Nc1ccc(C2C(C(=O)c3cc(C)sc3C)C(c3ccc(Cl)cc3)N(C(=O)c3ccccc3)C2C(N)=O)cc1 |
CS(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)ccc1Cl |
CCOc1cc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nnnn32)ccc1OCc1ccc(Cl)cc1Cl |
CC(C)O[P+](=O)c1ccccc1C(=O)c1ccc(C(C)(C)C)cc1 |
Cc1ccc(C2(CNC(=O)c3cc(C)ccc3C)CCOCC2)cc1 |
CNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O |
CC(C)[NH2+]Cc1cc(-c2ccc(Cl)c(Cl)c2)ccc1F |
CCCOc1ccc(CN2CC(Cc3ccc(F)cc3)C3(CC[NH+](C)CC3)OC2=O)cc1 |
CCCCCCCCCCCCSCCSCCSCCSCCCCCCCCCCCC |
CC(CO)[NH+](C)CC1CCCC(C)(C)C1O |
O=C(Cn1nc(-c2cccs2)ccc1=O)N1CCN(c2ccc(Cl)cc2)CC1 |
CCCN(CCC)C(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2c1CCN(C(C)=O)C2 |
CS(=O)(=O)CCC(N=C(c1ccc2c(c1)COC2)c1c(O)[nH]c2ccccc12)C(=O)[O-] |
COc1ccccc1CN(CC(=O)[O-])c1ccc(C)cc1 |
O=C(Cc1coc2ccc3ccccc3c12)NCCCOc1ccccc1 |
O=C(NC1C[NH+](C2CN(C(=O)c3ccc4c(ccn4-c4ccccc4)c3)C2)C1)c1nccs1 |
O=C(Nc1ncn[nH]1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] |
CC1OC(n2cc(-c3ccccc3)c3c2[NH+]=CN(Nc2ccc4ocnc4c2)C3)C(O)C1O |
COc1cccc(CN(C(=O)C2=CCC3(c4ccccc4)[NH2+]C2CNC3C)C2CC2)c1C |
Clc1ccc2nsnc2c1NCc1cc(Br)cs1 |
Cc1cc(C)c(N)c([S-])c1 |
OCc1n[nH]c(=S)n1Cc1cc(Br)cc2c1OCC2 |
CC[NH2+]Cc1cc(COC(C)(C)C)on1 |
O=C1CC2(CC[NH2+]C2)CN1c1cncnc1 |
Cc1ccc(S(=O)(=O)[O-])cc1-c1cccc(P)c1-c1cc(S(=O)(=O)[O-])ccc1C |
CCn1c2ccccc2c2cc(NC(=O)C(C)Sc3cccc(NC(=O)C(=Cc4ccc(C(C)C)cc4)NC(=O)c4ccccc4)c3)ccc21 |
COc1ccccc1N(CC(=O)NCC1CCCCC1)S(=O)(=O)c1ccc(C)cc1 |
CC([NH2+]Cc1ccc(Br)cc1F)c1ccco1 |
COc1cc(C[NH3+])c([N+](=O)[O-])cc1OCCCF |
CC(C)c1ccc(NC(=O)Cn2c(=O)n(C3CC3)c(=O)c3nscc32)cc1 |
CC(C)c1nnc(NC(=O)c2cc(=O)c3cc(Br)ccc3o2)s1 |
COCC[NH2+]CC(Cc1c(F)cccc1F)C1CCCC1 |
CCCCCCCCOC(=O)c1cc(Br)cc(C(=O)OCCCCCCCC)c1 |
CC(OC(=O)Nc1c(C#Cc2sc3c(Cl)c(C4(C(=O)[O-])CC4)sc3c2Cl)cnn1C)c1ccccc1Cl |
Cc1ccc(-n2cnnc2SCC(=O)OCC(=O)OC(C)(C)C)cc1Cl |
O=S(=O)(Nc1ccccc1Cl)c1cnc(Cl)c(Br)c1 |
O=C(CO)S(=O)C(=O)CO |
Cc1cc(C(NN)c2ccccc2F)nc2ccccc12 |
COc1cccc(-c2nc(CCC(C)(C)C(=O)[O-])sc2-c2ccnc(Cl)n2)c1 |
CCCCN1C(=O)C2C(c3cc(C)ccc3C)[NH2+]C(C)(C(=O)[O-])C2C1=O |
COc1ccc(-c2ccn(-c3ccc(O)c(F)c3)c2CCC(=O)[O-])cc1 |
N#Cc1ccccc1COc1ccc(C=NNC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 |
Nc1sc(S(=O)(=O)NC2CCS(=O)(=O)C2)cc1[N+](=O)[O-] |
Cc1cccc(OCC(C)NC(=O)Cc2cccc(C(=O)[O-])c2)c1 |
Nc1cnc(NCCc2ccc(O)cc2)c(Br)c1 |
CC(C)CC(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1 |
CCC1(CCC(C)C)SC(N)=[NH+]C1=O |
O=C(Cc1cccs1)Nc1ccccc1Cn1cccn1 |
[NH3+]C1CCCC(C(=O)NCC2(c3cccc(C(F)(F)F)c3)CCC2)C1 |
Cc1ccccc1S(=O)(=O)N1CCC(c2c(C)n(Cc3c(F)cccc3Cl)c3ccccc23)CC1 |
CC[NH+](Cc1ccccc1)C1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5nn(C)c(C(C)C)c5c4)n3)nc2)C1 |
COCOC12CC(OCc3ccccc3)C(C1)C(C1OC(C)(C)OC1(C)C)C2(C)COCc1ccccc1 |
O=C(CN1CCC[NH2+]CC1)NCC(O)c1ccccc1 |
O=C(Nc1ccc(NCc2cccnc2)nn1)c1cccs1 |