Derify/ModChemBERT-MLM
Fill-Mask
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0.1B
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Updated
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10
Datasets:
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smiles
stringlengths 11
104
| canonical_smiles
stringlengths 10
104
|
|---|---|
COC1=C(C=C2C(=C1)CCNC2=CC(=CCCl)Cl)OC
|
COc1cc2c(cc1OC)C(=CC(Cl)=CCCl)NCC2
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CC1=NOC(=C1)C2=CC=C(S2)S(=O)(=O)NC3=CC(=CC=C3)Cl
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c1c(sc(c1)-c1cc(C)no1)S(Nc1cc(ccc1)Cl)(=O)=O
|
CC1CC2(CC3=CC=CC=C3C2=C(C1=O)C)C(C)C
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CC1=C2c3ccccc3CC2(C(C)C)CC(C)C1=O
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CC1=CC(=C(O1)C)C(C)NCC2=C(C=CC(=C2)Br)OC
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COc1ccc(Br)cc1CNC(C)c1cc(C)oc1C
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CCOC(=O)C1=C(C2=C(N1C3=CC=C(C=C3)C)N(CNC2=O)C)C(C)C
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CCOC(=O)c1c(C(C)C)c2c(n1-c1ccc(C)cc1)N(C)CNC2=O
|
COC1=CC=C(C=C1)CN2C=CC3=C(C2=O)C=CC(=C3)NC4CCC(CC4)N
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COc1ccc(Cn2ccc3cc(NC4CCC(N)CC4)ccc3c2=O)cc1
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CNC(=O)C1CC(CN1CC2=CC=CC=C2Cl)NCC3=CC(=C(C=C3)F)F
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CNC(=O)C1CC(NCc2ccc(F)c(F)c2)CN1Cc1ccccc1Cl
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C1=CC=C2C(=C1)NC(=N2)SCC3=CSC(=N3)CC#N
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N#CCc1nc(CSc2nc3ccccc3[nH]2)cs1
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CCCCC(C1=CSC2=CC=CC=C21)NC
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CCCCC(NC)c1csc2ccccc12
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CN(CCOCC1CC1)C(=O)NC2=CC(=CC=C2)N3CCCCC3
|
CN(CCOCC1CC1)C(=O)Nc1cccc(N2CCCCC2)c1
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C1C(CN(C1=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C#N
|
c1cccc(c1)C(N1CC(CC1=O)C#N)c1ccccc1
|
CC(C)C(C)N(C)CC1=C(C=C(C=C1)C#N)F
|
c1c(cc(c(CN(C)C(C(C)C)C)c1)F)C#N
|
CC1=CC(=C(C=C1)NC(=O)C2=CC=CC(=C2O)C)C
|
Cc1ccc(NC(=O)c2cccc(C)c2O)c(C)c1
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CC1=CC2=C(C=C1)N(CCC2)C3=NC=CC(=C3CN)C
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Cc1c(c(N2c3c(CCC2)cc(C)cc3)ncc1)CN
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CC1=CSC(=N1)C2CCCCN2C(=O)C3=CC=C(NC3=O)C4CC4
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Cc1csc(C2CCCCN2C(=O)c2ccc(C3CC3)[nH]c2=O)n1
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CC1=CC(=C(C=C1)N2CCCC2)C(=O)NCCC3=NC=CN3C(F)F
|
Cc1ccc(N2CCCC2)c(C(=O)NCCc2nccn2C(F)F)c1
|
COC1=C(C=CC(=C1)NC(=S)NC2=CC=CC=C2)Cl
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COc1cc(NC(=S)Nc2ccccc2)ccc1Cl
|
CC1=CC(=NC(=N1)C)N2CCCN(CC2)C(=O)C3=CC(=CC=C3)Cl
|
Clc1cc(C(N2CCN(CCC2)c2cc(C)nc(C)n2)=O)ccc1
|
CC1=CC=CC=C1OCC2=CNC3=C2C=CC(=C3)F
|
Cc1ccccc1OCc1c[nH]c2cc(F)ccc12
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CC(C)(C)N1C=C(C(=N1)C2=CC=C(C=C2)Cl)CO
|
CC(C)(C)n1cc(CO)c(-c2ccc(Cl)cc2)n1
|
CCN(C(C)CC(=O)O)C(=O)NC1=CC(=C(C=C1)C)Br
|
C(C(C)N(C(Nc1ccc(c(Br)c1)C)=O)CC)C(=O)O
|
CC1=CC(=C(C=C1Cl)OC)NC(=O)C2=CC3=C(C=C2)N=C(N3)C
|
COc1cc(Cl)c(C)cc1NC(=O)c1ccc2nc(C)[nH]c2c1
|
C1=CC(=CC(=C1)F)C2=C(ON=C2N)C3=C(C=CC(=C3)Cl)F
|
Nc1noc(-c2cc(Cl)ccc2F)c1-c1cccc(F)c1
|
COC1=CC=C(C=C1)N2CC3=C(C=CC(=C3OC)OC)OC2
|
COc1ccc(N2COc3ccc(OC)c(OC)c3C2)cc1
|
CC1=CC=C(S1)C2C(SCC(=O)N2C3CCCC3)C(=O)O
|
Cc1ccc(C2C(C(=O)O)SCC(=O)N2C2CCCC2)s1
|
CC1=CC(=CC=C1)C2CC(=O)NC3=CC=CC=C23
|
Cc1cccc(C2CC(=O)Nc3ccccc32)c1
|
C1=CC=NC(=C1)C2=CC(=CC=C2)NC(=O)NC3=CC=C(C=C3)Cl
|
c1c(NC(=O)Nc2cc(ccc2)-c2ccccn2)ccc(c1)Cl
|
CC1=CN=C(C=C1)CC(C2CCCCCCC2)N
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Cc1ccc(CC(N)C2CCCCCCC2)nc1
|
C1CCC(CC1)(C2=CC=CC=C2)C(C3=C(C=CO3)Br)O
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OC(c1occc1Br)C1(c2ccccc2)CCCCC1
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CC(C)NC1=C(N=CC=C1)N(CCOC)C2CCN(CC2)CC3=CC=CC=C3
|
c1cc(CN2CCC(N(c3c(cccn3)NC(C)C)CCOC)CC2)ccc1
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CCCNC1=NC(=CC=C1)NC2=CC(=CC(=C2)C)F
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CCCNc1cccc(Nc2cc(C)cc(F)c2)n1
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CCC1(CCCCCN1)C2=CC=CC=C2OC
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CCC1(c2ccccc2OC)CCCCCN1
|
CC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CCC4=CC=CC=C43
|
c1cc(NC(c2ccc(C)cc2)=O)ccc1S(=O)(N1c2c(CC1)cccc2)=O
|
COC(=O)CC1=C(C=CO1)C(=O)NC(CC2CCCCC2)C3=CC=CC=C3
|
O(C)C(=O)Cc1c(cco1)C(NC(CC1CCCCC1)c1ccccc1)=O
|
CC1=NC2=CC=CC=C2C(=C1)C(=O)CCCC3CCCO3
|
Cc1cc(C(=O)CCCC2CCCO2)c2ccccc2n1
|
CC(C)C1=NC(=CS1)C(C)NC2=CN=CC(=N2)OC(C)C
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CC(C)Oc1cncc(NC(C)c2csc(C(C)C)n2)n1
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CC(C1=CCCC=C1)OC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)OC
|
COc1ccc(-c2ccc(C(=O)OC(C)C3=CCCC=C3)cc2)cc1
|
C1=CC=C2C(C3=C(C=CC2=C1)C=CC(=C3)Br)O
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OC1c2ccccc2C=Cc2ccc(Br)cc21
|
CCC1C(SCCS1)C2=NC=C(N2)CCl
|
CCC1SCCSC1c1ncc(CCl)[nH]1
|
CC1=CC(=NC=C1C#N)C2=CC=C(C=C2)Br
|
Cc1cc(-c2ccc(Br)cc2)ncc1C#N
|
C1CN(C2=C1C=CC(=C2)F)C(CN)C3=CC(=CC(=C3)Cl)F
|
NCC(c1cc(F)cc(Cl)c1)N1CCc2ccc(F)cc21
|
CC(C)C1=CN=NN1C2=CC=CC(=C2)NC(=O)C3=CC=C(C=C3)C(C)(C)C
|
CC(C)c1cnnn1-c1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1
|
CC(C)(C)OC(=O)N1C=CC=C1CNC2=CC=CC=C2
|
CC(C)(C)OC(=O)n1cccc1CNc1ccccc1
|
CCCNC(COC1=CC=CC=C1F)C(C)C
|
CCCNC(COc1ccccc1F)C(C)C
|
COC1=CC=CC2=C1OC3C24CCN(CC45CCC3CC5)CC6CC6
|
COc1cccc2c1OC1C3CCC4(CC3)CN(CC3CC3)CCC214
|
CC1=C(C=CC=C1OC2CCOC3(C2)CCCC3)C(=O)O
|
Cc1c(OC2CCOC3(CCCC3)C2)cccc1C(=O)O
|
C1CC2=CC=CC=C2CN(C1)C3=CC4=C(C=C3)C(=CN4)C5CCNCC5
|
c1c2c(C3CCNCC3)c[nH]c2cc(c1)N1CCCc2ccccc2C1
|
CC1CCCCN1CC2COC3=C(C2N)C=CC(=C3C)C
|
Cc1ccc2c(c1C)OCC(CN1CCCCC1C)C2N
|
CCC1=C(SC=C1)C(C2=CC(=CN=C2)OCC)O
|
CCOc1cncc(C(O)c2sccc2CC)c1
|
CC(C)CCNC(=O)C1CCC2=C(C1)C3=C(N2)C=CC(=C3)Cl
|
CC(C)CCNC(=O)C1CCc2[nH]c3ccc(Cl)cc3c2C1
|
CC(C)(C)CC(=O)NC1=C(C=C(C(=C1)C(=O)OC)F)F
|
COC(=O)c1cc(NC(=O)CC(C)(C)C)c(F)cc1F
|
CC(C)(CCO)CNC1CCN(CC1)C2=CC=C(C=C2)Cl
|
CC(C)(CCO)CNC1CCN(c2ccc(Cl)cc2)CC1
|
C1CN(C2C1C3=C(C=C(C=C3)S(=O)(=O)C4=CN=CC(=C4)F)OC2)C5=CC=C5
|
S(=O)(c1cncc(F)c1)(c1ccc2c(OCC3N(C4C=CC=4)CCC32)c1)=O
|
C1CC(=CCC1=O)CC2=C(C=CC(=C2)Cl)Cl
|
O=C1CC=C(Cc2cc(Cl)ccc2Cl)CC1
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CCOC(=O)N1CCCC(CC1)N2CCC(CC2)C3=CC=NC=C3
|
CCOC(=O)N1CCCC(N2CCC(c3ccncc3)CC2)CC1
|
CCOC(C(C)C)C(CC1=CC(=CC2=C1OCC2)Cl)NC
|
CCOC(C(C)C)C(Cc1cc(Cl)cc2c1OCC2)NC
|
CC.CC(C)C.C1CN(CCN1)C2=CC=CC=C2
|
CC.CC(C)C.c1ccc(N2CCNCC2)cc1
|
CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC(C)C3=CC=CS3
|
c1c(Cl)c(ccc1)-c1noc(C)c1C(=O)NC(C)c1sccc1
|
C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=C(C=CC=C3Br)F
|
O=C(Nc1nc(-c2ccccc2)cs1)c1c(F)cccc1Br
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CC(C)C1CCCN(CC1)CC2CCCCC2CN
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CC(C)C1CCCN(CC2CCCCC2CN)CC1
|
C1N(C(=NC(=O)C2=C(C=C(C=C2)Cl)Cl)S1)C3=CC=C(C=C3)Cl
|
O=C(N=C1SCN1c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl
|
CC(C(C1=CC=C(C=C1)Br)N(C)C2CCC2)N
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CC(N)C(c1ccc(Br)cc1)N(C)C1CCC1
|
CC1=CC(=C(C=C1C)OC)C2=NN=C(C=C2)NC3CC3
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C1CC1Nc1ccc(-c2cc(C)c(cc2OC)C)nn1
|
C1CC1N(CC2=CC=CS2)C(=O)CCNC(=O)C34CC5CC(C3)CC(C5)C4
|
C(CCNC(C12CC3CC(C1)CC(C3)C2)=O)(N(Cc1cccs1)C1CC1)=O
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CCC(C)(C)NC(=O)C(C)OC1=CC=CC=C1C(C)NC
|
CCC(C)(C)NC(=O)C(C)Oc1ccccc1C(C)NC
|
CCCC1=CC=C(C=C1)C2=CC=CC=C2C(C)N
|
CCCc1ccc(-c2ccccc2C(C)N)cc1
|
CCNCC1=C(N=CC=C1)OC2=C(C=CC(=C2)F)F
|
CCNCc1cccnc1Oc1cc(F)ccc1F
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CC1=C2C=C(NC2=CC=C1)C(=O)N3CCC4=C(C3)SC(=N4)NC5CCOC5
|
Cc1cccc2[nH]c(C(=O)N3CCc4nc(NC5CCOC5)sc4C3)cc12
|
CC1=C(C=C(C=C1)CC(=O)N(C2=CC=C(C=C2)S(=O)(=O)C)C(C)C)OC
|
COc1cc(CC(=O)N(c2ccc(S(C)(=O)=O)cc2)C(C)C)ccc1C
|
CC1=CC(=NC=C1)C2(CC2)C3=CC=C(C=C3)OC
|
COc1ccc(C2(c3cc(C)ccn3)CC2)cc1
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C1COCCN1C2=CC=C(C=C2)N=CC3=CC(=CC=C3)C(F)(F)F
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FC(F)(F)c1cccc(C=Nc2ccc(N3CCOCC3)cc2)c1
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CC1(CCC(C1)Cl)CC2=CC(=CN=C2)Br
|
CC1(Cc2cncc(Br)c2)CCC(Cl)C1
|
CCC1=CC=CC2=C1N(C=C2)CC3=CC(=NN3C)C
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c1(Cn2c3c(CC)cccc3cc2)n(nc(c1)C)C
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CCOC1=CC=CC=C1CCC(=O)NC(C)C2=CC=CC=C2
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CCOc1ccccc1CCC(=O)NC(C)c1ccccc1
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CCC(CC)N(CC(C)C)C(=O)C1=C(C(=CC=C1)N)Br
|
c1(N)c(c(ccc1)C(N(CC(C)C)C(CC)CC)=O)Br
|
COCCC1=CC=C(C=C1)OC2=C(C=CC=C2F)CN
|
C(N)c1cccc(c1Oc1ccc(cc1)CCOC)F
|
CC1C(=O)N(CCN1C(=O)NC2=CC(=CC=C2)Cl)C3=CC(=CC=C3)F
|
c1ccc(cc1N1C(C(C)N(C(=O)Nc2cccc(Cl)c2)CC1)=O)F
|
CC1=CC=C(C=C1)CC(C)N(C)S(=O)(=O)C2=CC=CC=C2
|
Cc1ccc(CC(C)N(C)S(=O)(=O)c2ccccc2)cc1
|
CC(C)(C)N1C(=O)C2=C(C1=O)C=C(C=C2)NC(=O)N3CCN(CC3)C4=CC=CC=C4F
|
CC(C)(C)N1C(=O)c2ccc(NC(=O)N3CCN(c4ccccc4F)CC3)cc2C1=O
|
CC1=CC(=C(C=C1)NC(=O)C2=NC(=CC=C2)Br)OC
|
COc1cc(C)ccc1NC(=O)c1cccc(Br)n1
|
CCCNC(C1CC1C)C2=C(C=CC(=C2)F)F
|
CCCNC(c1cc(F)ccc1F)C1CC1C
|
C1CC(CCC1N2C(=O)C=CC2=O)(C3=CC=CC=C3)C4=CC=C(C=C4)N5C(=O)C=CC5=O
|
O=C1C=CC(=O)N1c1ccc(C2(c3ccccc3)CCC(N3C(=O)C=CC3=O)CC2)cc1
|
CCC(C)OC1=CC(=CC(=C1)C(=O)O)Br
|
CCC(C)Oc1cc(Br)cc(C(=O)O)c1
|
CC1=C(C(=NO1)C)CNCC2=CC(=CC=C2)C3CC3
|
c1ccc(cc1CNCc1c(onc1C)C)C1CC1
|
CC(CC(=O)O)(C1=CC=CC=C1)C2=CC=C(C=C2)C(=O)O
|
CC(CC(=O)O)(c1ccccc1)c1ccc(C(=O)O)cc1
|
CC(CCC(=O)O)CCNC(=O)C1=C(C=CC(=C1)Br)Cl
|
CC(CCNC(=O)c1cc(Br)ccc1Cl)CCC(=O)O
|
C1CN(CCN1C(=O)C2=CC=C(C=C2)CN)C(=O)C3=C(C(=CC=C3)Cl)Cl
|
NCc1ccc(C(=O)N2CCN(C(=O)c3cccc(Cl)c3Cl)CC2)cc1
|
CC(C)(C)C(CCC1=CC2=C(CCC2)C=C1)N
|
CC(C)(C)C(N)CCc1ccc2c(c1)CCC2
|
CCCOC1=CC=C(C=C1)C(=O)NCC2=CC=CC=C2C
|
CCCOc1ccc(C(=O)NCc2ccccc2C)cc1
|
C1CCCN(CC1)CCC2CCCCN2C(=O)C3=CC=C(C=C3)F
|
C(CC1CCCCN1C(=O)c1ccc(cc1)F)N1CCCCCC1
|
CC1(C2CCC1(C(C2)OC3=NC(=CC=C3)Cl)C)C
|
CC1(C)C2CCC1(C)C(Oc1cccc(Cl)n1)C2
|
CC1=CC(=C(C=C1)C)NC2=NN=C(C=C2)NC(=O)C3=CC=C(C=C3)F
|
c1(cc(ccc1C)C)Nc1ccc(nn1)NC(=O)c1ccc(cc1)F
|
C1CC(CN(C1)S(=O)(=O)C2=CC=C(C=C2)Cl)C(=O)NC3=CC4=C(CCC4)C=C3
|
O=C(Nc1ccc2c(c1)CCC2)C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
|
CC1=C(C=C(C=C1)Cl)S(=O)(=O)NC2=CC(=C(C=C2)N3C=C(N=C3)C)OC
|
Clc1ccc(C)c(S(=O)(=O)Nc2cc(OC)c(-n3cnc(C)c3)cc2)c1
|
C1=CC(=CC(=C1)Cl)CNC(=O)COC(=O)C2=C(C=CC(=C2)F)Br
|
Fc1ccc(c(C(OCC(=O)NCc2cccc(Cl)c2)=O)c1)Br
|
C1CCC2(C1)CNCC(OC2)C3=CC=CC=C3Br
|
Brc1ccccc1C1CNCC2(CCCC2)CO1
|
C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=NC(=CS3)CO
|
OCc1csc(-c2ccc(OCc3ccccc3)cc2)n1
|
COC(=O)CC1=C(C(=C(C=C1)C2=CC=CC=C2)C(=O)O)Cl
|
c1ccccc1-c1c(c(c(CC(OC)=O)cc1)Cl)C(O)=O
|
CC1=CC=C(O1)CN2CCC3C2CCC(O3)COCC4=CC=CC=N4
|
Cc1ccc(CN2CCC3OC(COCc4ccccn4)CCC32)o1
|
CC1=C(C=CC(=C1)OC(F)(F)F)C2=CC(=C(C)C)N(N=C2)N(C)C
|
CC(C)=C1C=C(c2ccc(OC(F)(F)F)cc2C)C=NN1N(C)C
|
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Druglike QED Pfizer 15M - Augmented SMILES Dataset
This dataset is derived from the Druglike molecule datasets for drug discovery dataset and has been canonicalized using RDKit (2024.9.4) to ensure structural consistency.
To enhance molecular diversity, 33% of the dataset was randomly sampled and augmented using RDKit’s Chem.MolToRandomSmilesVect function, following an approach similar to NVIDIA's molmim method for SMILES augmentation.
Dataset Overview:
- Source:
- Canonicalization: RDKit (2024.9.4)
- Augmentation: Random SMILES generation for 33% of the original dataset
- Downloads last month
- 82
Size of downloaded dataset files:
372 MB
Size of the auto-converted Parquet files:
372 MB
Number of rows:
15,409,022
Models trained or fine-tuned on Derify/augmented_canonical_druglike_QED_Pfizer_15M