Derify/ChemBERTa_augmented_pubchem_13m
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smiles
stringlengths 4
806
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stringclasses 1
value | canonical_smiles
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O=C(Nc1cc(Br)ccn1)c1cc(Br)c[nH]1 | pubmed | c1nc(NC(=O)c2[nH]cc(c2)Br)cc(Br)c1 |
Cn1cccc1c1cn(CC(C)(C)[NH3+])cn1 | pubmed | Cn1cccc1-c1cn(CC(C)(C)[NH3+])cn1 |
Nc1ccn(C2CC(O)C(F)(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O2)c(=O)n1 | pubmed | Nc1ccn(C2CC(O)C(F)(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O2)c(=O)n1 |
O=C(Oc1cccc(c2ccccn2)n1)C1C=CC=C1 | pubmed | C1=CC=CC1C(Oc1nc(ccc1)-c1ncccc1)=O |
CCC[NH2+]Cc1ccccc1OCCOCc1cccs1 | pubmed | c1(OCCOCc2cccs2)c(C[NH2+]CCC)cccc1 |
CCOc1ccc(CCNC(=O)N2CCC(NC(=O)c3cccc(C#N)c3)CC2)cc1OCC | pubmed | CCOc1ccc(CCNC(=O)N2CCC(NC(=O)c3cccc(C#N)c3)CC2)cc1OCC |
COc1ccc(C=CC(=O)C(F)(CC2CCCC2)C(=O)C=Cc2ccc(OC)c(OC)c2)cc1OC | pubmed | COc1ccc(C=CC(=O)C(F)(CC2CCCC2)C(=O)C=Cc2ccc(OC)c(OC)c2)cc1OC |
Cc1ccc(n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CC3CC4CCC(C3)N4C(=O)CC3Cc4ccccc4C3)cc2)cc1 | pubmed | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CC3CC4CCC(C3)N4C(=O)CC3Cc4ccccc4C3)cc2)cc1 |
Cc1ccc(C(=O)Nc2ccc(NC(=O)C3CC[NH+](C(C)C(=O)Nc4cc(C(=O)Nc5ccc(F)cc5C)ccc4C)CC3)cc2Cl)cc1 | pubmed | c1c(ccc(c1)C)C(Nc1c(cc(cc1)NC(C1CC[NH+](CC1)C(C)C(Nc1c(ccc(c1)C(Nc1ccc(cc1C)F)=O)C)=O)=O)Cl)=O |
Cc1ccc(C(=O)Nc2ccc3c(c2)OC(C)C(=O)N3CCc2ccccc2)cc1C | pubmed | Cc1ccc(C(=O)Nc2ccc3c(c2)OC(C)C(=O)N3CCc2ccccc2)cc1C |
O=C(Nc1ccc(I)c(Br)c1)c1cccc(Br)c1F | pubmed | O=C(Nc1ccc(I)c(Br)c1)c1cccc(Br)c1F |
Cc1cccc(Cn2cc(C=C3SC(=O)N(Cc4ccccc4C#N)C3=O)c3ccccc32)c1 | pubmed | Cc1cccc(Cn2cc(C=C3SC(=O)N(Cc4ccccc4C#N)C3=O)c3ccccc32)c1 |
CCC1CCCCN1C(=O)Cc1ccc(C(C)C)c(N)c1 | pubmed | CCC1CCCCN1C(=O)Cc1ccc(C(C)C)c(N)c1 |
CC1(O)C=CC2=C(C1)C13CCN(CCC(F)(F)F)C(C2)C1(O)CCC1(C3)NC(=O)NC1=O | pubmed | CC1(O)C=CC2=C(C1)C13CCN(CCC(F)(F)F)C(C2)C1(O)CCC1(C3)NC(=O)NC1=O |
Cc1ccc(C2=C(O)C(=O)N(c3ccc(Br)cc3C)C2c2ccc(Br)cc2)cc1 | pubmed | Cc1ccc(C2=C(O)C(=O)N(c3ccc(Br)cc3C)C2c2ccc(Br)cc2)cc1 |
Cc1cccc2sc(N(Cc3ccco3)C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc12 | pubmed | c1(occc1)CN(C(=O)c1ccc(S(N2CCCCC2)(=O)=O)cc1)c1nc2c(s1)cccc2C |
O=C([O-])C1(NS(=O)(=O)c2cncc(Br)c2)CC1 | pubmed | O=C([O-])C1(NS(=O)(=O)c2cncc(Br)c2)CC1 |
O=C(Nc1nnc(c2ccc(F)cc2F)o1)C1CCCN(S(=O)(=O)c2ccccc2)C1 | pubmed | O=C(Nc1nnc(-c2ccc(F)cc2F)o1)C1CCCN(S(=O)(=O)c2ccccc2)C1 |
CCOc1ccc(C(O)C2(C#N)CCC(C)CC2)cc1 | pubmed | CCOc1ccc(C(O)C2(C#N)CCC(C)CC2)cc1 |
CCC1CCCCN1c1nc(C)cc(C(=O)Nc2ccc(OC)cc2)n1 | pubmed | c1c(C(=O)Nc2ccc(cc2)OC)nc(N2C(CCCC2)CC)nc1C |
O=C1CCc2ccc(O)cc2N1CCC[NH+]1CCN(c2ccc(F)cc2)CC1 | pubmed | O=C1CCc2ccc(O)cc2N1CCC[NH+]1CCN(c2ccc(F)cc2)CC1 |
CC1CCCC2(CSC(Nc3c(Cl)cc(Br)cc3Cl)=[NH+]2)C1 | pubmed | CC1CCCC2(CSC(Nc3c(Cl)cc(Br)cc3Cl)=[NH+]2)C1 |
COc1cccc(C2NC(=O)N(Cc3ccc(F)cc3)C(C)=C2c2nc(c3ccc(C)cc3)no2)c1 | pubmed | COc1cccc(C2NC(=O)N(Cc3ccc(F)cc3)C(C)=C2c2nc(-c3ccc(C)cc3)no2)c1 |
CC(C)=C1C(=C(C#N)C#N)OC(=O)C1=C(C)c1cc(C)oc1C | pubmed | CC(C)=C1C(=C(C#N)C#N)OC(=O)C1=C(C)c1cc(C)oc1C |
Cc1cc(C)[n+](CC(O)CCl)c(C)c1 | pubmed | Cc1cc(C)[n+](CC(O)CCl)c(C)c1 |
CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC | pubmed | CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC |
O=C([O-])c1cn(c2cccc(NC(=O)C3C4CCCCC43)c2)nn1 | pubmed | O=C([O-])c1cn(-c2cccc(NC(=O)C3C4CCCCC43)c2)nn1 |
Cc1cc(OCC(=O)N(C(C)C)C(C)C)ccc1C(C)C | pubmed | CC(C)N(C(C)C)C(COc1cc(C)c(cc1)C(C)C)=O |
COc1cccc(c2ccnc3[nH]c(NCc4ccc5c(c4)OCCO5)nc(=O)c32)c1 | pubmed | COc1cccc(-c2ccnc3[nH]c(NCc4ccc5c(c4)OCCO5)nc(=O)c23)c1 |
OCCCN1CCC2N(CCCO)CCC1[NH+]2CCCO | pubmed | OCCCN1CCC2N(CCCO)CCC1[NH+]2CCCO |
NC(=O)C1Cc2ccccc2C[NH+]1Cc1cc(F)cc2cccnc12 | pubmed | NC(=O)C1Cc2ccccc2C[NH+]1Cc1cc(F)cc2cccnc12 |
O=C(Cn1cnc2ccccc2c1=O)NC1CCC(Oc2ncccn2)CC1 | pubmed | O=C(Cn1cnc2ccccc2c1=O)NC1CCC(Oc2ncccn2)CC1 |
CCc1nc2ccc(C(C[NH3+])N(C)C)cc2[nH]1 | pubmed | CCc1nc2ccc(C(C[NH3+])N(C)C)cc2[nH]1 |
CC(=O)OCC1OC(SC(C)(C)C)CC(NS(=O)(=O)c2ccc(C)cc2)C1OC(C)=O | pubmed | CC(=O)OCC1OC(SC(C)(C)C)CC(NS(=O)(=O)c2ccc(C)cc2)C1OC(C)=O |
CCC(C)C(NC(=O)C1CCCN1C(=O)C(CS)NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)[O-])C(C)C | pubmed | CCC(C)C(NC(=O)C1CCCN1C(=O)C(CS)NC(=O)C(CO)NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)[O-])C(C)C |
CC(=Cc1cccc(O)c1)CCC1OB(O)CC2C1=C(C)CC1C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)C12 | pubmed | CC(=Cc1cccc(O)c1)CCC1OB(O)CC2C1=C(C)CC1C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)C12 |
COc1c(I)cc(I)cc1c1c(C#N)c(N)n2c(nc3ccccc32)c1C#N | pubmed | c12c(cccc2)nc2n1c(c(c(c2C#N)-c1cc(I)cc(c1OC)I)C#N)N |
C1=C(c2cc3c(cn2)[nH]nc3c2nc3c(cccc3c3ccncc3)[nH]2)CC[NH2+]C1 | pubmed | c1ccc2[nH]c(-c3c4c(cnc(c4)C4CC[NH2+]CC=4)[nH]n3)nc2c1-c1ccncc1 |
COC(=O)C1CC2CC(C1)C[NH+](Cc1ccc3c(c1)Nc1nccnc1S3)C2 | pubmed | COC(=O)C1CC2CC(C1)C[NH+](Cc1ccc3c(c1)Nc1nccnc1S3)C2 |
C[NH+]1C2CCC1CC(Nc1cccc3ncccc13)C2 | pubmed | c1cc2c(cccc2nc1)NC1CC2[NH+](C)C(C1)CC2 |
CN(C)C(=O)CCOc1ccc(N)cc1C#N | pubmed | CN(C)C(=O)CCOc1ccc(N)cc1C#N |
COc1ccc(COC2CCN(S(=O)(=O)NC(=O)c3cc(C4CC4)c(OCC45CC6CC(CC(C6)C4)C5)cc3F)C2)cc1 | pubmed | COc1ccc(COC2CCN(S(=O)(=O)NC(=O)c3cc(C4CC4)c(OCC45CC6CC(CC(C6)C4)C5)cc3F)C2)cc1 |
O=C1c2ccccc2C2C=CSC12 | pubmed | O=C1c2ccccc2C2C=CSC12 |
CN(C(=O)CSc1nnc2n1c1ccccc1c(=O)n2c1ccccc1)c1ccccc1 | pubmed | c12c(cccc2)c(n(-c2ccccc2)c2nnc(n12)SCC(=O)N(c1ccccc1)C)=O |
O=C(c1ccc(n2cccc2)cc1)N1CCC(n2nccn2)CC1 | pubmed | O=C(c1ccc(-n2cccc2)cc1)N1CCC(n2nccn2)CC1 |
CC[NH+](CC)CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc2ccccc2s1 | pubmed | CC[NH+](CC)CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc2ccccc2s1 |
Cc1nc(C(C)Nc2cnc3ccccc3c2)c(C)s1 | pubmed | c1c(NC(c2c(C)sc(C)n2)C)cnc2c1cccc2 |
Cn1c(=O)c(C(=O)COC(=O)C2CCCCC2)c(N)n(Cc2ccccc2)c1=O | pubmed | Cn1c(=O)c(C(=O)COC(=O)C2CCCCC2)c(N)n(Cc2ccccc2)c1=O |
CCCC1CCC(O)C(C[NH+](C)C(C)CC)C1 | pubmed | CCCC1CCC(O)C(C[NH+](C)C(C)CC)C1 |
O=C(CCc1ncc(c2ccc(Cl)cc2)o1)Nc1cccc(Cl)c1Cl | pubmed | O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)Nc1cccc(Cl)c1Cl |
CC1CN(C(=O)c2ccoc2)CC1Cl | pubmed | CC1CN(C(=O)c2ccoc2)CC1Cl |
COC(=O)c1nc2nccc(c3cc(C)cc(C)c3)n2n1 | pubmed | COC(=O)c1nc2nccc(-c3cc(C)cc(C)c3)n2n1 |
O=S(=O)(c1c(F)cccc1F)N1CCCC(CO)C1 | pubmed | O=S(=O)(c1c(F)cccc1F)N1CCCC(CO)C1 |
CC(c1ccccc1)c1ccc(CCc2ccc(O)c(C(=O)[O-])c2)cc1 | pubmed | C(Cc1ccc(O)c(c1)C(=O)[O-])c1ccc(C(c2ccccc2)C)cc1 |
CC([NH3+])c1cccc2c1n(C)c(=O)n2C | pubmed | C(C)(c1cccc2n(c(=O)n(C)c21)C)[NH3+] |
Nc1ccccc1N(c1ccccc1N)c1ccccc1N(c1ccccc1N)c1ccccc1N | pubmed | Nc1c(N(c2c(N)cccc2)c2c(cccc2)N(c2c(cccc2)N)c2c(N)cccc2)cccc1 |
O=C(CSc1nnc(COc2ccccc2)o1)Nc1ccccc1N1CCOCC1 | pubmed | O=C(CSc1nnc(COc2ccccc2)o1)Nc1ccccc1N1CCOCC1 |
O=C(C1CCC[NH+](Cc2cccc3c2OCCO3)C1)N1CCOCC1 | pubmed | O=C(C1CCC[NH+](Cc2cccc3c2OCCO3)C1)N1CCOCC1 |
COc1cc(C[NH3+])ccc1OCc1cccc2ccccc12 | pubmed | COc1cc(C[NH3+])ccc1OCc1cccc2ccccc12 |
COc1cccc(NC(=O)NCCNc2ccccn2)c1 | pubmed | N(C(Nc1cc(ccc1)OC)=O)CCNc1ncccc1 |
Cc1ccccc1CC(CCOC(F)(F)F)C(=O)[O-] | pubmed | Cc1ccccc1CC(CCOC(F)(F)F)C(=O)[O-] |
C[NH+]1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)N(N4C(=O)C(c5nc(N6CC[NH2+]CC6)nc6ccccc56)=C(c5c[nH]c6ccccc56)C4=O)C3=O)c3ccccc3n2)CC1 | pubmed | C[NH+]1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)N(N4C(=O)C(c5nc(N6CC[NH2+]CC6)nc6ccccc56)=C(c5c[nH]c6ccccc56)C4=O)C3=O)c3ccccc3n2)CC1 |
COc1cc(C(C)(C)C)c(OC(=O)c2cccc(OC)c2Cc2ccccc2)c(C(C)(C)C)c1 | pubmed | O(C(=O)c1cccc(OC)c1Cc1ccccc1)c1c(cc(OC)cc1C(C)(C)C)C(C)(C)C |
CCC[NH2+]Cc1cnnn1c1ccc(Cl)cc1Cl | pubmed | CCC[NH2+]Cc1cnnn1-c1ccc(Cl)cc1Cl |
CCC1CN2CCC1CC2C([NH2+]Cc1ccccc1)c1ccnc2ccc(OC)cc12 | pubmed | CCC1CN2CCC1CC2C([NH2+]Cc1ccccc1)c1ccnc2ccc(OC)cc12 |
C=C1NC(=[NH+]C2CC2)C=CN1C1OC(COP(=O)(NC(CC(C)C)C(=O)OCC)NC(CC(C)C)C(=O)OCC)C2OC(=O)OC21C | pubmed | CC12C(N3C=CC(NC3=C)=[NH+]C3CC3)OC(COP(NC(C(OCC)=O)CC(C)C)(NC(CC(C)C)C(=O)OCC)=O)C1OC(O2)=O |
O=C(CC1c2ccccc2-c2ccccc21)C1C(=O)OC(CCc2ccccc2)(c2ccccc2)C1=O | pubmed | O=C(CC1c2ccccc2-c2ccccc21)C1C(=O)OC(CCc2ccccc2)(c2ccccc2)C1=O |
Cc1ccc(c2ccc(=O)n(CCCC(=O)Nc3ccc(C)cc3C)n2)cc1 | pubmed | Cc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(C)cc3C)n2)cc1 |
COC(=O)CSc1ccc(C#N)cc1N | pubmed | COC(=O)CSc1ccc(C#N)cc1N |
CCC(C)CC1(CBr)CCOC1 | pubmed | CCC(C)CC1(CBr)CCOC1 |
O=C(NC(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(O)c1)c1ccc(F)c(C(F)(F)F)c1 | pubmed | O=C(NC(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(O)c1)c1ccc(F)c(C(F)(F)F)c1 |
Cc1ccc2c(C)c(CCC(=O)[O-])c(=O)oc2c1 | pubmed | Cc1ccc2c(C)c(CCC(=O)[O-])c(=O)oc2c1 |
Fc1cccc(CNc2cnccn2)c1 | pubmed | Fc1cccc(CNc2cnccn2)c1 |
O=c1[nH]c2cc(NCC3CCC=CO3)ccc2o1 | pubmed | O=c1[nH]c2cc(NCC3CCC=CO3)ccc2o1 |
CC(O)C1C(=O)N2C(C(=O)[O-])=C(SC3C[NH2+]C(C(=O)Nc4cccc(OC(F)F)n4)C3)C(C)C12 | pubmed | [O-]C(=O)C1N2C(C(C)C=1SC1C[NH2+]C(C1)C(=O)Nc1cccc(OC(F)F)n1)C(C(C)O)C2=O |
CONC(=O)C=Cc1ccc(C(=O)N(C)C)cc1 | pubmed | CONC(=O)C=Cc1ccc(C(=O)N(C)C)cc1 |
O=C([O-])C1(C(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1 | pubmed | O=C([O-])C1(C(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1 |
CCCCc1ccc(C)c(O)c1OC(=O)[O-] | pubmed | Cc1c(c(OC(=O)[O-])c(CCCC)cc1)O |
CCCN1CC[NH+](CC(=O)NCc2ccc(Cl)cc2)CC1 | pubmed | N(C(C[NH+]1CCN(CCC)CC1)=O)Cc1ccc(Cl)cc1 |
CCCCCCCCCCCCCCCCCCONC(C)(C)C | pubmed | CCCCCCCCCCCCCCCCCCONC(C)(C)C |
Cc1cc(CNC(=O)N2CCC(=O)N3C(CCC[NH3+])C(=O)N(Cc4ccccc4F)CC23)cc(C(F)(F)F)c1 | pubmed | Cc1cc(CNC(=O)N2CCC(=O)N3C(CCC[NH3+])C(=O)N(Cc4ccccc4F)CC23)cc(C(F)(F)F)c1 |
COP12(OC(c3ccccc3)=C(c3ccccc3)O1)OC1C(CO)OC(n3ccc(N)nc3=O)C1O2 | pubmed | COP12(OC(c3ccccc3)=C(c3ccccc3)O1)OC1C(CO)OC(n3ccc(N)nc3=O)C1O2 |
[NH3+]Cc1ccc(C2=CCCC2)cc1Cl | pubmed | C1C(c2ccc(c(Cl)c2)C[NH3+])=CCC1 |
CC(CCc1ccccc1)NC(=O)Cn1c(=O)n(CCCCC(=O)NCc2ccco2)c(=O)c2ccccc21 | pubmed | CC(CCc1ccccc1)NC(=O)Cn1c(=O)n(CCCCC(=O)NCc2ccco2)c(=O)c2ccccc21 |
CC(C)c1c(N)n(C)nc1c1c(Cl)cccc1[N+](=O)[O-] | pubmed | CC(C)c1c(-c2c(Cl)cccc2[N+](=O)[O-])nn(C)c1N |
O=C1N(c2ccccc2)CCC12CCCN(S(=O)(=O)c1cccs1)C2 | pubmed | O=C1N(c2ccccc2)CCC12CCCN(S(=O)(=O)c1cccs1)C2 |
CC(=O)N(C(=S)NC1CCCCC1)c1ccc(N)cc1 | pubmed | CC(=O)N(C(=S)NC1CCCCC1)c1ccc(N)cc1 |
Cc1nn(C)cc1NC(=O)CC(N)=S | pubmed | Cc1nn(C)cc1NC(=O)CC(N)=S |
O=C(Nc1cc(F)cc(Cl)c1)c1ccc(C#CCCO)s1 | pubmed | O=C(Nc1cc(F)cc(Cl)c1)c1ccc(C#CCCO)s1 |
COCc1cc(C)nc(OCC(=O)NN=Cc2ccc(c3ccc(C(=O)[O-])cc3)o2)c1C#N | pubmed | COCc1cc(C)nc(OCC(=O)NN=Cc2ccc(-c3ccc(C(=O)[O-])cc3)o2)c1C#N |
O=C(NC1CC1)c1cccc(S(=O)(=O)NC2CC3OCCCC23)c1 | pubmed | O=C(NC1CC1)c1cccc(S(=O)(=O)NC2CC3OCCCC23)c1 |
CCOC1(c2nc(NC)cc(C3CC3)n2)CCCC(C)C1 | pubmed | CCOC1(c2nc(NC)cc(C3CC3)n2)CCCC(C)C1 |
COC(=O)C1(CCC2(C(=O)OC)c3cc([N+](=O)[O-])ccc3-c3ccc([N+](=O)[O-])cc32)c2cc([N+](=O)[O-])ccc2-c2ccc([N+](=O)[O-])cc21 | pubmed | COC(=O)C1(CCC2(C(=O)OC)c3cc([N+](=O)[O-])ccc3-c3ccc([N+](=O)[O-])cc32)c2cc([N+](=O)[O-])ccc2-c2ccc([N+](=O)[O-])cc21 |
CCC(C)NC(=O)C(C#N)=CNc1ccc(F)cc1F | pubmed | CCC(C)NC(=O)C(C#N)=CNc1ccc(F)cc1F |
O=C(C1CCCCC1)N1CC(Oc2nc3c(F)cc(F)cc3s2)C1 | pubmed | Fc1cc(F)cc2c1nc(OC1CN(C(=O)C3CCCCC3)C1)s2 |
CCC1CC(=O)N(C2CCCCC2)C(=O)N1 | pubmed | CCC1CC(=O)N(C2CCCCC2)C(=O)N1 |
[NH3+]C1CC2CCCC(C1)C2NC(=O)CCNc1ccccc1[N+](=O)[O-] | pubmed | [NH3+]C1CC2CCCC(C1)C2NC(=O)CCNc1ccccc1[N+](=O)[O-] |
CCCOc1ccc(PC(=O)c2c(Cl)cccc2OC)cc1 | pubmed | CCCOc1ccc(PC(=O)c2c(Cl)cccc2OC)cc1 |
O=C(c1csc2[nH+]c(c3cccs3)cn12)N(Cc1ccccc1)Cc1ccccc1 | pubmed | O=C(c1csc2[nH+]c(-c3cccs3)cn12)N(Cc1ccccc1)Cc1ccccc1 |
COc1cncc(N2CC3C(C2)[S+](=O)([O-])C(C)(C)C(=O)N3Cc2ccccc2)c1 | pubmed | COc1cncc(N2CC3C(C2)[S+](=O)([O-])C(C)(C)C(=O)N3Cc2ccccc2)c1 |
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PubChem 10M - Augmented SMILES Dataset
This dataset is derived from the original PubChem 10M 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: PubChem 10M
- Canonicalization: RDKit (2024.9.4)
- Augmentation: Random SMILES generation for 33% of the dataset
- Total Entries: 13M SMILES
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Models trained or fine-tuned on Derify/augmented_canonical_pubchem_13m