smiles
stringlengths 3
3.54k
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CCS(=O)(=O)Oc1ccc(CN(CCOC)C(=O)CC(C)(C)C)cc1 |
Cc1cc(Br)c(O)c(C(=O)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)c1 |
[C-]#[N+]C(=Cc1ccc(-c2ccc(C=Cc3ccc(N(c4ccc(C=Cc5ccc(CCCCCC)s5)cc4)c4ccc(C=Cc5ccc(-c6ccc(C=C(C#N)C(=O)[O-])s6)s5)cc4)cc3)s2)s1)C(=O)[O-] |
Cc1cc(Br)c(C(=O)c2cscc2C)s1 |
O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccc2c(c1)OCCO2 |
CC(C)c1nc(-c2ccc(F)cc2)n(CCC(O)CC(O)CC(=O)[O-])c1C(=O)N1Cc2ccccc2C1 |
O=C(CC(c1cccs1)n1cccc1)NCc1ccccc1Cl |
O=C(CC1Oc2ccccc2NC1=O)NC(Cc1ccccc1)c1ccccc1 |
Cc1[nH]c2c(Cl)ccc(Cl)c2c1CC(=O)NC(Cc1ccccc1)C(=O)N(C)c1ccccc1 |
CC(C)C(C)CN1C(=O)C2(CC2)[NH2+]C1c1cccc(F)c1 |
Cc1c(C2OCCC2NC(=O)c2nc3cccnc3s2)cnn1C |
CC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C([NH3+])CCC(=O)[O-])C(=O)N1CCCC1C(=O)[O-] |
NOS(=O)(=O)c1cc(Nc2nc(Nc3ccccc3)nc(=O)[nH]2)c2c(O)c(N=Nc3ccccc3C(=O)[O-])c(S(=O)(=O)ON)cc2c1 |
CC(C)(C)C(CBr)C[NH+]1CCC(CC(N)=O)CC1 |
CC1CCCCC1OCCNC(=O)Cn1nccc1-c1ccncc1 |
COc1ccc(Cl)cc1NC(=O)Nc1cn(C)c(=O)c2ccccc12 |
Cc1ccc(Cc2ccc(-c3ccc(Cc4ccccc4)cc3)cc2)cc1 |
CC(C)(C)OC(=O)NCc1cccc(C[NH+]2CCCCC2)c1 |
C=C(C)C(=O)OCCC(C)(C(C)=O)C(=O)[O-] |
Nc1ccc(Cl)c(S(=O)(=O)Cl)c1C(F)(F)F |
C=C(C)C1CC(=O)CC1C(=O)OCC |
O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1)NC1CCCC1 |
O=C(NC1CCOc2ccc(F)cc21)N1CC2CCC(O)C2C1 |
CCC1C[NH+]2CCCC2CN1S(=O)(=O)C1CCOC1 |
OC1CCCC1CNc1cc(Cl)nnc1Cl |
Cc1ccc(S(=O)(=O)N(c2c(C)cc(C)nc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 |
Cc1ccc(C(=O)NC2CCCCC2)cc1NC(=O)C(C)[NH+]1CCC(C(=O)NC(C(=O)Nc2c(C)cccc2C(=O)NC2CCCC2)C(C)C)CC1 |
COC(=O)CCC(=O)n1cc(-c2cc3cc(Cl)ccc3n(C)c2=O)c2ccccc21 |
O=C1C(=Cc2cn(Cc3cccc(Cl)c3)c3ccccc23)SC(=[NH+]c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 |
CCOc1cccc(CNc2c(C(=O)OC)c(=O)[nH]c3c(Cl)cccc23)c1 |
CCc1cccc2c1NC(=O)C21[NH+]2CCCC2C(C(=O)c2ccc3ccccc3c2)C12C(=O)Nc1ccccc12 |
O=Cc1cccc(Cl)c1Oc1cc(Cl)c(Cl)cc1Cl |
CCCC[NH2+]Cc1cc(C)nn(CC)c1=O |
Nc1ccn(C2(CO)OCC(O)C2O)c(=O)c1F |
CCc1nc(NC)cc(-c2ccsc2)n1 |
Cc1ccc(CC([NH3+])c2ccc(C(C)C)cc2)nc1 |
CCC[NH2+]C(C)(CC(C)[NH+](C)CC)C(=O)[O-] |
CCN(CC)C(=O)C1OC1c1ccc(N(C)C)cc1 |
C=CC1CC2(C)CCC3(C)CC(=O)C1(OC(C)=O)C32 |
C[NH2+]C(c1cccc(Br)c1F)c1cc(C)nn1C |
CC1=CC(C(C)=C2Nc3ccccc3S2)=CC(=Cc2cc(C)c3ccc(=NCc4ccccc4)cc-3o2)O1 |
CCSc1cccc(N(C)CC2CCCO2)c1C[NH3+] |
CCCN(CC)C1(C[NH3+])CCC(C)C1 |
CCn1ncc(-c2ccccc2)c(CCC(=O)[O-])c1=O |
O=C(SCC(F)(F)F)C(c1ccccc1)C(O)C=Cc1ccccc1 |
C#CCC(CC)Nc1nccc(C#N)n1 |
COC(=O)C(OC(=O)c1ccc(F)cc1N)c1ccccc1 |
c1ccc(-c2ccc3c(c2)CC2(C3)c3cc(-c4ccc(-c5ccc6ccccc6c5)cc4)ccc3-c3ccc(-c4ccc(-c5ccc6ccccc6c5)cc4)cc32)nc1 |
Cc1cccc(C)c1C[NH+](C)CC(C)C(N)=[NH2+] |
CCCCCOC(C)COC(C)COC(C)COC(C)CO |
O=C(c1c(F)cccc1Cl)N1CCN(S(=O)(=O)c2ccccc2)CC1 |
CC1(C)C(C(F)(F)F)CCN1C(=O)Cl |
N#COC(O)C(Br)(CO)[N+](=O)[O-] |
Nc1ccc(N(C(=O)Nc2cccnc2)c2ccccc2)cc1 |
Cc1ccc(-c2nc(CC(=O)NC3CC(C(=O)[O-])C3)cs2)o1 |
Cc1cc(C[NH3+])cc(C)c1OCCC(F)(F)F |
Cc1nc(=O)c2ccc(-c3c(C)nn(-c4ccccc4C)c3Nc3ccccc3C(=O)[O-])cc2[nH]1 |
CCCC(CC)[NH2+]CCC[NH+](C)CCOC |
COc1ccc(COC(=O)C2=C3SC4(C(C)O)C(=O)N2C4C3(C)C2CC[NH2+]C2C(=O)OCc2cccc(OCN3CCN(C(=O)OCc4ccc(OC)cc4)S3(=O)=O)c2)cc1 |
CC(NC(N)=O)C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2 |
CCN(CC1COc2ccccc2O1)C(=O)COc1ccc(-c2nnco2)cc1 |
Cc1ncccc1Oc1ncnc(OC2CC3CCC(C2)N3C(=O)Oc2cccc3ccccc23)c1C |
CC1C2COCC(CN1C(=O)OC(C)(C)C)C2O |
Fc1cc(-n2c(Cl)nnc2C2CC2)c(F)cc1Br |
O=C(c1cc2cccc(Cl)c2oc1=O)N1CCN(c2ccc(F)cc2)CC1 |
COC(=O)c1ccccc1NC(=O)c1cc(NC2CCCCC2)ncn1 |
CCCCNC(=O)C1CCc2nc(-c3ccccn3)sc2C1 |
Cc1ccnn1-c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 |
COc1cc(Br)c(Oc2nc(N)nc3nc[nH]c23)cc1Br |
CC(C)Cc1cncn1C1CC[NH2+]C1 |
CC(C)CC(C)N(C)C1CC(C)CCC1[NH3+] |
Cc1nccc(OC2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)n1 |
O=C(c1cccc2nccnc12)N1CCC(C2NNCC2c2ccccc2)CC1 |
BrCCc1noc2ccc(-c3ccccc3)cc12 |
CN(C(=O)c1ccc(-n2ccnc2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1 |
CCCNC(c1ccc(OC)c(OC)c1)C(F)(F)F |
Cc1cncc(CCCC(=O)[O-])n1 |
CN(CC(=O)NC1CC1)c1nn2cc(C(C)(C)C)[nH+]c2s1 |
CC(C)(C)OC(=O)N1CCc2cccc(C[NH+]3CCC(O)C3)c21 |
Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3Br)cc2)c1 |
C=CCN1C(=S)N(c2ccc(OCC)cc2)C(=O)C1CC(=O)Nc1ccc(Cl)cc1 |
CC(C)[NH+]1CCC(CNc2ccc([N+](=O)[O-])cc2F)C1 |
CCc1nc2ccccc2n1C1CCN(C(=O)c2cc(C)cc3cn[nH]c23)CC1 |
C=CCN(C(=O)c1ccccc1F)C1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O |
Cc1cc[si](Cl)c(Cl)c1Cl |
CC(CBC(C)(C)C(C)C)CC(C)(C)C |
CC(=O)N1CC[NH+](CC2(C[NH3+])CCC2)CC1 |
Oc1ccc(Br)cc1C=Nc1cc(F)ccc1F |
CCCCCCCOc1ccc(C(=O)Nc2ccc3[nH]cc(CC[NH+]4CCN(c5cccc(C(F)(F)F)c5)CC4)c3c2)cc1 |
CCC(C)(CCO)Nc1ccc(N)c(C(F)(F)F)c1 |
CCCCCCCCC=CCCCCCCNC#N |
COCC(C)n1c(C)cc(C(=O)COC(=O)C2(c3ccccc3)CC2)c1C |
COc1cc(C=C(C(=O)NCCCCCC(=O)NO)c2ccc([N+](=O)[O-])cc2)cc(OC)c1 |
C1=CCC(CNc2ccccc2N2CCOCC2)CC1 |
C=C(C)C(=O)Oc1ccc(C#N)cc1O |
CCCCCOc1ccc(CC(C[NH3+])c2ccc(C)cc2)cc1 |
CCCCCCC(CC)CCCCCNC(=O)c1cc(Br)c(OCCO)c(-c2ccc(C(F)(F)F)cc2)c1 |
Cc1nnc(NC(=O)Cn2c(-c3cccnc3)nc3ccccc32)s1 |
CCC(O)(CC)C[NH2+]C1CCCN(C)C1 |
Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(C)n1N |