Datasets:

Derify
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safe_druglike_QED_33M

smiles stringlengths 9 104	safe stringlengths 10 108
CCC(CC)(CNC(=O)C1=CC(=C(C=C1)Br)Cl)N	c14ccc(Br)c(Cl)c1.CCC(N)(C3)CC.C24=O.N23
CS(=O)(=O)[N-]C1=CC=CC(=C1)C=CC2=C3C=C[O+]=C3CCC4=CC=CC=C42	C=6C1=C2C=C[O+]=C2CCc2ccccc21.c15cccc(C=6)c1.CS4(=O)=O.[N-]45
CC(C)(C)OC(=O)NC1CN(CCC1O)CC2CN3C(=O)C=CC4=NC=C(C2=C43)F	C8C1Cn2c(=O)ccc3ncc(F)c1c32.C19CN8CCC1O.CC7(C)C.C56=O.O57.N69
CCN1C=C(C=N1)C2=CC(=C(C=C2)C)F	c14ccc(C)c(F)c1.n13cc4cn1.CC3
CCC(C)CC(=O)C1=CC(=C(C=C1)F)Cl	c12ccc(F)c(Cl)c1.CCC(C)CC2=O
CNC1CCSCC2=C(C=CC(=C12)OC)Br	CNC1CCSCc2c(Br)ccc3c21.O3C
CC(C)N1C(=NN=C1S(=O)(=O)N)CC2=CC(=CC=C2)OC	c15nnc(S(N)(=O)=O)n14.c13cccc6c1.C4(C)C.CO3.C56
C1=CC(=CC=C1C(F)(F)F)NC(=O)C2=COC=C2	c13ccc5cc1.c14ccoc1.C5(F)(F)F.O=C24.N23
CC(C)C(CCO)NC(=O)NC1=CC=NN1C	CC(C)C4CCO.c15ccnn1C.C23=O.N24.N35
CCC(CC)NC(=O)N(C)CCOC1=CC=C(C=C1)Cl	c15ccc(Cl)cc1.CCC6CC.C23=O.N37C.C7C4.N26.O45
CC(C)(C)OC(=O)N1CCC2=C(C1)C3=CC(=C(C=C3N2)OC)OC	c17cc2[nH]c3c(c2cc18)CN5CC3.C6(C)(C)C.C45=O.CO7.O8C.O46
CC(=C1CNC1)C(=O)NC2=C(C=C(C=C2)Br)C(=O)O	c13ccc(Br)cc14.CC=5C2=O.C1=5CNC1.C4(=O)O.N23
C1CC2CN(C(N2C1)C3=CC=CC=C3)C(=O)C4=CC(=C(C=C4)F)F	N13CC2CCCN2C15.c14ccc(F)c(F)c1.c15ccccc1.O=C34
CCCNC(=O)CNC(=O)C(C)(C)OC1=CC=C(C=C1)Cl	c15ccc(Cl)cc1.C3(=O)C4(C)C.C2(=O)C7.CCC6.N26.N37.O45
CN1C=C(C=C1CO)S(=O)(=O)NC2=C(C=CC(=C2)F)F	Cn1cc(S3(=O)=O)cc15.c14cc(F)ccc1F.N34.C5O
CC1=CC=C(C=C1)OCC(=O)NCC2CCCCC(=O)N2	C17CCCCC(=O)N1.Cc1ccc5cc1.C4C3=O.O45.N36.C67
CC1=C(N=C(N=C1NC2CCNCC2)C3=CC=NC=C3)C	Cc1nc5nc3c1C.c15ccncc1.C14CCNCC1.N34
CC(CN(C)C1=C(C=CC=C1F)F)N	c13c(F)cccc1F.CC(N)C2.N23C
C1=CC=C(C=C1)CC(CC(=O)O)C(O)SCC2=CC=CC=C2	O=C(O)CC(C4)C2O.c14ccccc1.c15ccccc1.S23.C35
CC(CCN(C)C(=O)CC1=C(C=CC=C1F)F)Cl	c14c(F)cccc1F.CC(Cl)CC3.C2(=O)C4.N23C
CC1=C(C(=NO1)C)CN2C(=O)C(OC3=C2N=C(C=C3)N)C(C)C	C4N1C(=O)C3Oc2ccc(N)nc21.Cc1noc(C)c14.C3(C)C
CCN1CCN(CC1)C2CCN(C2)CC(C)C	N13CCN5CC1.C15CCN4C1.C4C(C)C.CC3
C1COCCN1C(CNC(=O)C2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)F	c16ccc2c(c1)OCO2.c17ccc(F)cc1.N15CCOCC1.C4C57.O=C36.N34
C1CC(C1)C2=CC=CC=C2C3=CC=C(S3)C(=O)O	c14ccccc15.c13ccc4s1.C15CCC1.O=C3O
COC1=CC=CC=C1CNCCC(=O)NC2=CC=C(C=C2)F	c13ccccc17.c16ccc(F)cc1.C5CC2=O.CO3.C47.N45.N26
CC1CN(CC(O1)(C)C)C(CN)C2=C(C=CC(=C2)Br)F	CC1CN3CC(C)(C)O1.c14cc(Br)ccc1F.C34CN
CC(C)N(CC1=CC=CC=C1)C2=CN=NC(=N2)NCC3=CC=CC=N3	c16cnnc7n1.c19ccccc1.c18ccccn1.CC3C.N346.C49.N57.C58
CNCCNC(=O)CC1=CC=C(S1)Br.Cl	c15ccc(Br)s1.C2(=O)C5.C3C4.CN3.N24.Cl
CC(C)CC(C)NC(=O)C1=CC=CC=C1N	c14ccccc1N.CC(C)CC3C.C24=O.N23
CNC1=CC(=NC2=C1C=CC=C2I)C(F)F	c13cc4nc2c(I)cccc12.C4(F)F.CN3
CC(C1CCCN(C1)CC2=CN=CC=C2)O	C14CCCN3C1.c15cccnc1.CC4O.C35
C[NH+]1CC[NH+](CC1)CCC(=O)N2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl	N14c2ccccc2Sc2ccc(Cl)cc21.C[NH+]1CC[NH+]5CC1.C5CC4=O
CN1C(=O)C(CC12CCN(CC2)CC(=O)O)C3=CC=CC=C3	CN1C(=O)C4CC12CCN3CC2.c14ccccc1.C3C(=O)O
CC(C(=O)NCCC1=CC=C(C=C1)F)OC(=O)CC2=C(C=C(C=C2)Cl)Cl	c16ccc(Cl)cc1Cl.c17ccc(F)cc1.CC4C3=O.C2(=O)C6.C5C7.O24.N35
CC1CCN(CC1)CC2=CC(=NC=C2)CC=C(CN)O	CC1CCN3CC1.c16ccnc5c1.C=4(O)CN.C5C=4.C36
CC(C)N1C=C(N=C1)S(=O)(=O)NCC2=CC(=NC=C2)C3=CC=CO3	n16cnc(S5(=O)=O)c1.c17ccnc8c1.c18ccco1.CC6C.N45.C47
C1=CC(=CC=C1CO)NC2=N[N+]3(C=CN=CC3=N2)C4=CNC(=O)C=C4	O=c1ccc([N+]23C=CN=CC2=NC(N4)=N3)c[nH]1.c14ccc5cc1.C5O
CC1=C(C=C(S1)C2CC(=O)N(C(=N2)N)C)F	C13CC(=O)N(C)C(N)=N1.Cc1sc3cc1F
CC1=CC(=CC=C1)C(C(=O)O)NN2CCN(CC2)C	C3(NN1CCN(C)CC1)C(=O)O.Cc1cccc3c1
CC(C)CC(CNC(=O)C1=CSC(=C1)I)O	CC(C)CC(O)C3.c14csc(I)c1.C24=O.N23
CC(C)C1=NC=CC(=N1)NCC(C(F)F)N2C=CC=N2	c16nccc4n1.C3C5C(F)F.n15cccn1.CC6C.N34
CC1(CC1)C(=O)N2CCC(CC2)(CN3CCC=N3)O	N14CCC6(O)CC1.C6N1CCC=N1.CC15CC1.C45=O
CC(C)(CCO)CNC(=O)C1=CN=C(C=C1)N2C=NC3=CC=CC=C32	n17cnc2ccccc21.CC(C)(C5)CCO.c16ccc7nc1.C46=O.N45
CC1=C(C=CN=C1)OC2CCN(C2)C3=NC=NC4=C3C=CC=N4	c16ncnc2ncccc12.Cc1cnccc15.C14CCN6C1.O45
CC(C)(C)C1=NSC(=N1)OC2=C(C=C(C=C2)S(=O)(=O)Cl)Cl	c14ccc(S(=O)(=O)Cl)cc1Cl.c15nsc3n1.CC5(C)C.O34
CN(CC1CCNCC1)CC2=CC=CC3=CC=CC=C32	c16cccc2ccccc12.C15CCNCC1.CN34.C36.C45
C1CN(CCN1)CC2=NC3=C(S2)C=CC(=C3)F	Fc1ccc2sc5nc2c1.N14CCNCC1.C45
CC(C)(C)OC(=O)N1CCCC(C1)NC(=O)COC2=CC=CC=C2OC	c17ccccc18.C19CCCN4C1.C5C3=O.C6(C)(C)C.C24=O.CO7.O58.N39.O26
CCC(CCO)CNC(=O)C1=CC2=C(C=C1)OCO2	c15ccc2c(c1)OCO2.CCC(C4)CCO.C35=O.N34
CC(C)CC(C(=O)O)NC(=O)C1=CC2=C(C=C1)C(=O)N3CCCCCC3=N2	c16ccc2c(=O)n3c(nc2c1)CCCCC3.CC(C)CC5C(=O)O.C46=O.N45
C1CCC(C1)N(CC(=O)N)C(=O)C2=CC(=CC(=C2)O)O	c15cc(O)cc(O)c1.C14CCCC1.NC(=O)C3.N234.C25=O
CN(C)S(=O)(=O)NCC(CC1=CC=CC=C1)N2CCCCC2	CN(C)S(=O)(=O)N2.c14ccccc1.N13CCCCC1.C2C3C4
CC(C)C1CCCN1C2=NC=C(S2)C(C)O	c15cnc3s1.N13CCCC14.CC5O.C4(C)C
C1=CC=C2C(=C1)C(=O)N(C2=O)CCNC(=O)NCC3=CC=C(C=C3)Cl	N17C(=O)c2ccccc2C1=O.c18ccc(Cl)cc1.O=C34.C5C7.N35.N46.C68
C1CCC(C1)(COCC2=C(C=C(C=C2)Cl)F)N	c16ccc(Cl)cc1F.NC15CCCC1.C35.O34.C46
COC1=C(C=C(C=C1)C=CC(=O)O)OCC2=C(C=CC=C2Cl)F	c13ccc(C=5)cc14.c16c(F)cccc1Cl.C=5C(=O)O.CO3.O24.C26
CC1=C(C(=NO1)C)S(=O)(=O)N2CCCC(C2)C(=O)NC3=C(C=CC(=C3)Cl)N(C)C	Cc1noc(C)c1S4(=O)=O.c15cc(Cl)ccc16.N14CCCC7C1.C37=O.N6(C)C.N35
CCCNC1=NC=CC(=C1)C(=O)NC2=NN=C(S2)CC	c15cc7ccn1.c16nnc8s1.CCC4.C37=O.N45.N36.C8C
COC1=CC=CC(=C1)CNC(=O)C2CNCCN2C(=O)CCCC3=CC=CC=C3	c15cccc8c1.C17CNCCN14.C4(=O)CCC9.c19ccccc1.C37=O.CO5.C68.N36
CC(C)(C)OC(=O)NNC1=CC=CC(=C1)C(F)(F)F	C2(=O)NNc1cccc4c1.CC3(C)C.C4(F)(F)F.O23
C1CNCC2=C1NN=C2C(=O)N3CCN(CC3)CC(F)(F)F.Cl	c15n[nH]c2c1CNCC2.N13CCN4CC1.C4C(F)(F)F.O=C35.Cl
CCN(CC1=CC=CO1)C2=NC(=NC=C2C)NC	c14nc5ncc1C.c16ccco1.N234.CC2.C36.N5C
CC(C)CC(CO)NC1=C(C=NN(C1=O)CC2CCC2)Br	c14c(Br)cnn5c1=O.CC(C)CC3CO.C16CCC1.N34.C56
CC(C)(C)NCC(=O)NCC1CCCCC1C(=O)O	C17CCCCC16.CC3(C)C.C4C2=O.C6(=O)O.N34.N25.C57
COC1=CC(=C(C=C1)C(=O)SC2=NN=C(O2)C3=CC=CO3)O	c14ccc5c(O)c1.c16nnc7o1.c17ccco1.C5(=O)S6.CO4
CC1(CCOC1)NC2=C(C=C(C=C2F)C(=S)N)F	c14c(F)cc(C(N)=S)cc1F.CC13CCOC1.N34
CC1=C(OC=C1)C(=O)NCCCN2C(=CC(=N2)C)C	Cc1cc(C)n6n1.c15occc1C.C6CC4.C35=O.N34
CCCNCC1=C(C=C(N=C1)C)OCCC	c16cnc(C)cc13.CCC4.C2CC.N45.C56.O23
CCC(=O)NC1=NC(=C(C=C1)C#N)C	c13ccc(C#N)c(C)n1.CCC2=O.N23
C1=CC(=CC=C1S(=O)(=O)NCC2=CC=C(O2)C=O)Cl	S4(=O)(=O)c1ccc(Cl)cc1.O=Cc1ccc5o1.C35.N34
CC(C1=CC=CC=C1)NCC(=O)NC2=CC(=CC=C2)Cl	c15cccc(Cl)c1.c16ccccc1.C4C2=O.CC36.N34.N25
CCOC1=CC=CC=C1NC2=NC(=CN=N2)N3CCC4(CC3)OCCO4	N17CCC2(CC1)OCCO2.c15ccccc18.c16nncc7n1.CC4.O45.N68
CCCN1C=C(C=N1)CNC(=O)NC2=C(C=CC(=C2)S(=O)(=O)C)C	c16cc(S(C)(=O)=O)ccc1C.n17cc8cn1.CCC7.C34=O.C58.N35.N46
CCN(C1=C(C=C(C=C1)C(F)(F)F)C(=O)O)C(C)C	c14ccc6cc15.C6(F)(F)F.N234.C5(=O)O.C3(C)C.CC2
CCC1=CC2=C(N=CN=C2S1)N3CCC4(C3)CN(C4)C(C5CNC5)C(C)C	c17cc2c6ncnc2s1.N16CCC2(CN5C2)C1.C58C(C)C.C18CNC1.CC7
COC1=CC=C(C=C1)N2CCN(CC2)CC(=O)NCO	c14ccc6cc1.N16CCN5CC1.C5C3=O.N3CO.CO4
CCNC1=NN=C(C(=C1C)C)C2=CC(=NC=C2)C	c14nnc5c(C)c1C.c15ccnc(C)c1.CC3.N34
C1CNCCC1C(=O)NC2CCN(CC2)CC3=CC=C(C=C3)Cl.Cl	C15CCN4CC1.c17ccc(Cl)cc1.C16CCNCC1.O=C36.N35.C47.Cl
CCN(CC)C1=CN=CC(=C1)C(=O)NCC2=CC=C(C=C2)C	c17cncc8c1.c19ccc(C)cc1.N457.C38=O.CC4.C5C.N36.C69
CCC1=CC=CC=C1NC(=O)CN(C)CC(=O)NCC2=CC=C(C=C2)Cl	c18ccccc17.c19ccc(Cl)cc1.C2(=O)C4.C5C3=O.N45C.CC8.N27.N36.C69
C1CCC(C1)NCC(=O)N2CCN3CCCCC3C2	N13CCN2CCCCC2C1.C15CCCC1.O=C3C4.N45
CNCC1=CC(=C(C(=C1)F)N2CCN3C(C2)CCC3=O)F	N15CCN2C(=O)CCC2C1.c16cc(F)c5c(F)c1.CN4.C46
CN(C(=O)C1=CC2=C(S1)C=NC=C2)OC	c13cc2ccncc2s1.CON(C)C3=O
CC1=CC(=C(C=C1)C)CC(=O)NC(CC(=O)O)C(C)(C)C	C3(CC(=O)O)C(C)(C)C.Cc1ccc(C)c4c1.C4C2=O.N23
CCC1CCC2(CC1)C(=O)N(C(=O)N2)CC(=O)N3CCN(CC3)C4=CC=CC=C4C	C17CCC2(CC1)NC(=O)N6C2=O.N14CCN5CC1.c15ccccc1C.C6C4=O.CC7
CN1C2=C(C(=O)N(C1=O)CC3CCC(CC3)OC)N(C=N2)CC4CC45CCC5	n16c(=O)c2c(ncn27)n(C)c1=O.C15CCC8CC1.C19CC12CCC2.CO5.C68.C79
CCOC(=O)C1C(OC(=N1)C)C2=CC=CC=C2	C14N=C(C)OC15.c15ccccc1.C24=O.CC3.O23
COC1=CC(=C(C=C1)CCCO)[As]	c12ccc3c([As])c1.C3CCO.CO2
CCC(C1=CC=CC=C1)C(C)(C)C(=O)C(C)C	CCC2C(C)(C)C(=O)C(C)C.c12ccccc1
CC1=CC=C(C=C1)C(=O)C2=CC=CC(=C2)CN	Cc1ccc3cc1.c14cccc5c1.C34=O.C5N
CC1=CC(=NC=N1)N2CC3CN(CC3C2)C4=CC(=NC=C4)C	N16CC2CN5CC2C1.Cc1cc6ccn1.c15cc(C)ncn1
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)C3=CC=CC=C3	c15[nH]c2ccc(Cl)cc2c16.c16ccccc1.C35=O.CC4.O34
CC1=CC=C(C=C1)C=C2C(=N)N3C(=NC2=O)SC(=N3)N4CCCCC4	C1=5C(=N)N2N=C(N3CCCCC3)SC2=NC1=O.Cc1ccc(C=5)cc1
CCN1C(=CC(=C1C)C(=O)N2CCCC2CC(=O)O)C	n15c(C)cc4c1C.N13CCCC16.C6C(=O)O.C34=O.CC5
CCN(CC)C(=O)N1CCN(CC1)C(=O)CC2CC3CCC(C2)N3	C19CC2CCC(C1)N2.N15CCN6CC1.C6(=O)C9.N478.C45=O.CC7.C8C
CC(C)(C)C1=CC=C(S1)C(C(C(F)F)(F)F)N	C3(N)C(F)(F)C(F)F.c12ccc3s1.CC2(C)C
CCNC(=O)C(C)NC1=NC2=C(S1)C=C(C=C2)N	c16nc2ccc(N)cc2s1.C3(=O)C5C.CC4.N34.N56
CC(=O)CCCNCC(C)(C)C1=CC(=C(C=C1)F)F	c14ccc(F)c(F)c1.CC(=O)CCC2.C3C4(C)C.N23
CCC1=NN(C(=C1)CC2C(CCCN2)C(F)(F)F)C	c14cc5n(C)n1.C13NCCCC16.C6(F)(F)F.CC4.C35
CC1=CC=C(C=C1)CN(CCC(=O)O)CC(=O)C	c15ccc(C)cc1.C3CC(=O)O.CC(=O)C2.N234.C45

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Druglike QED 36M - SAFE Dataset

This dataset is derived from Druglike molecule datasets for drug discovery. SAFE (sequential attachment-based fragment embedding) representations were generated using safe-mol (0.1.13).

Dataset Overview:

Source:
SAFE representation: safe-mol (0.1.13)
Total Entries: 33M SMILES

Downloads last month: 66

Size of downloaded dataset files:

1 GB

Size of the auto-converted Parquet files:

1 GB

Number of rows:

33,627,477