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foundry_moses_v1-1

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inchi
stringlengths
33
163
smiles
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15
57
InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
CCCS(=O)c1ccc2[nH]c(=NC(=O)OC)[nH]c2c1
InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1
InChI=1S/C18H24ClNO2/c1-12-14-2-3-15(10-14)17(12)11-20(8-9-21)18(22)13-4-6-16(19)7-5-13/h4-7,12,14-15,17,21H,2-3,8-11H2,1H3
CC1C2CCC(C2)C1CN(CCO)C(=O)c1ccc(Cl)cc1
InChI=1S/C16H17ClN2O4/c1-10-13(17)5-2-6-14(10)19-15-12(4-3-7-18-15)16(22)23-9-11(21)8-20/h2-7,11,20-21H,8-9H2,1H3,(H,18,19)
Cc1c(Cl)cccc1Nc1ncccc1C(=O)OCC(O)CO
InChI=1S/C10H14N4O4/c1-12-5-11-8-7(12)9(17)14(3-6(16)4-15)10(18)13(8)2/h5-6,15-16H,3-4H2,1-2H3
Cn1cnc2c1c(=O)n(CC(O)CO)c(=O)n2C
InChI=1S/C12H14ClNO4/c1-7-12(17)14(5-9(16)6-15)10-4-8(13)2-3-11(10)18-7/h2-4,7,9,15-16H,5-6H2,1H3
CC1Oc2ccc(Cl)cc2N(CC(O)CO)C1=O
InChI=1S/C20H26N2O2/c23-19-14-21(20(24)16-8-2-1-3-9-16)13-18-17-11-5-4-7-15(17)10-6-12-22(18)19/h4-5,7,11,16,18H,1-3,6,8-10,12-14H2
O=C(C1CCCCC1)N1CC(=O)N2CCCc3ccccc3C2C1
InChI=1S/C16H18N2O2/c1-2-20-16(19)15-10-17-11-18(15)14-9-5-7-12-6-3-4-8-13(12)14/h3-4,6,8,10-11,14H,2,5,7,9H2,1H3
CCOC(=O)c1cncn1C1CCCc2ccccc21
InChI=1S/C16H14O5/c1-11(17)20-13-8-4-3-7-12(13)16(18)21-15-10-6-5-9-14(15)19-2/h3-10H,1-2H3
COc1ccccc1OC(=O)c1ccccc1OC(C)=O
InChI=1S/C15H14O5/c1-17-11-7-3-5-9-13(11)19-15(16)20-14-10-6-4-8-12(14)18-2/h3-10H,1-2H3
COc1ccccc1OC(=O)Oc1ccccc1OC
InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)
O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3
CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
InChI=1S/C13H18O5/c1-3-11(16)9-4-5-12(13(6-9)17-2)18-8-10(15)7-14/h4-6,10,14-15H,3,7-8H2,1-2H3
CCC(=O)c1ccc(OCC(O)CO)c(OC)c1
InChI=1S/C14H18N4O2/c1-9-15-11-12(16-9)18(14(20)17(2)13(11)19)8-10-6-4-3-5-7-10/h3-4,10H,5-8H2,1-2H3,(H,15,16)
Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC1CC=CCC1
InChI=1S/C13H14N2O4/c1-19-11-4-8-9(5-10(11)16)14-6-7-2-3-12(17)15(7)13(8)18/h4-7,12,16-17H,2-3H2,1H3
COc1cc2c(cc1O)N=CC1CCC(O)N1C2=O
InChI=1S/C16H17N3O2S/c1-10-8-17-14(11(2)15(10)21-3)9-22(20)16-18-12-6-4-5-7-13(12)19-16/h4-8H,9H2,1-3H3,(H,18,19)
COc1c(C)cnc(CS(=O)c2nc3ccccc3[nH]2)c1C
InChI=1S/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18)
COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC
InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
InChI=1S/C15H25NO3/c1-11-7-12(9-15(2,3)8-11)19-14(18)10-16-6-4-5-13(16)17/h11-12H,4-10H2,1-3H3
CC1CC(OC(=O)CN2CCCC2=O)CC(C)(C)C1
InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)
COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
InChI=1S/C17H21NO5/c1-9(2)22-14-6-11-13(7-15(14)23-10(3)4)18-8-12(16(11)19)17(20)21-5/h6-10H,1-5H3,(H,18,19)
COC(=O)c1c[nH]c2cc(OC(C)C)c(OC(C)C)cc2c1=O
InChI=1S/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17)
CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1
InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3
CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21
InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1
InChI=1S/C14H19NO5/c1-17-11-8-10(9-12(18-2)13(11)19-3)14(16)15-4-6-20-7-5-15/h8-9H,4-7H2,1-3H3
COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC
InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3
CC(c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3
COc1ccc(C=C2CCCN=C2c2cccnc2)c(OC)c1
InChI=1S/C16H16N2O4S/c1-11(19)17-13-3-7-15(8-4-13)23(21,22)16-9-5-14(6-10-16)18-12(2)20/h3-10H,1-2H3,(H,17,19)(H,18,20)
CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChI=1S/C15H13NO4/c1-10(17)16-11-6-8-12(9-7-11)20-15(19)13-4-2-3-5-14(13)18/h2-9,18H,1H3,(H,16,17)
CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1
InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12
InChI=1S/C12H12O6/c1-7(13)16-10-5-4-6-11(17-8(2)14)12(10)18-9(3)15/h4-6H,1-3H3
CC(=O)Oc1cccc(OC(C)=O)c1OC(C)=O
InChI=1S/C16H14N4O/c1-16(2)10-7-12-13(8-11(10)20-15(16)21)19-14(18-12)9-3-5-17-6-4-9/h3-8H,1-2H3,(H,18,19)(H,20,21)
CC1(C)C(=O)Nc2cc3nc(-c4ccncc4)[nH]c3cc21
InChI=1S/C15H16N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,19)(H,17,18)
CC(C)C=c1[nH]c(=O)c(=Cc2ccccc2)[nH]c1=O
InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChI=1S/C13H13N3O3S/c14-9-1-5-11(6-2-9)20(18,19)12-7-3-10(4-8-12)16-13(15)17/h1-8H,14H2,(H3,15,16,17)
NC(=O)Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1
InChI=1S/C15H14N2O3/c1-16-15(19)20-13-10-6-5-9-12(13)14(18)17-11-7-3-2-4-8-11/h2-10H,1H3,(H,16,19)(H,17,18)
CNC(=O)Oc1ccccc1C(=O)Nc1ccccc1
InChI=1S/C18H17N3O2/c1-12-19-17(13-4-8-15(22-2)9-5-13)18(21-20-12)14-6-10-16(23-3)11-7-14/h4-11H,1-3H3
COc1ccc(-c2nnc(C)nc2-c2ccc(OC)cc2)cc1
InChI=1S/C12H9ClFN5/c13-8-2-1-3-9(14)7(8)4-19-6-18-10-11(15)16-5-17-12(10)19/h1-3,5-6H,4H2,(H2,15,16,17)
Nc1ncnc2c1ncn2Cc1c(F)cccc1Cl
InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2
Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1
InChI=1S/C17H20N6/c1-10-7-11(8-12-9-21-17(19)22-16(12)18)13-5-4-6-20-14(13)15(10)23(2)3/h4-7,9H,8H2,1-3H3,(H4,18,19,21,22)
Cc1cc(Cc2cnc(N)nc2N)c2cccnc2c1N(C)C
InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)
CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1
InChI=1S/C13H14N2O2S/c14-18(16,17)13-8-6-12(7-9-13)15-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H2,14,16,17)
NS(=O)(=O)c1ccc(NCc2ccccc2)cc1
InChI=1S/C17H14N2O2/c1-17(2)10-14(19-8-4-3-5-16(19)20)13-9-12(11-18)6-7-15(13)21-17/h3-10H,1-2H3
CC1(C)C=C(n2ccccc2=O)c2cc(C#N)ccc2O1
InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)
O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1
InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1Br
InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H
Oc1c(Br)cc(Br)c2cccnc12
InChI=1S/C11H17N5O3/c1-13(5-6-17)10-12-8-7(14(10)2)9(18)16(4)11(19)15(8)3/h17H,5-6H2,1-4H3
CN(CCO)c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3
CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21
InChI=1S/C14H17ClN2O3S/c15-12-6-9-8-17(10-4-2-1-3-5-10)14(18)11(9)7-13(12)21(16,19)20/h6-7,10H,1-5,8H2,(H2,16,19,20)
NS(=O)(=O)c1cc2c(cc1Cl)CN(C1CCCCC1)C2=O
InChI=1S/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3
CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl
InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3
CC1(C)Oc2ccc(C#N)cc2C(N2CCCC2=O)C1O
InChI=1S/C11H15N5O3/c12-11-14-9-8(10(19)15-11)13-4-16(9)7-1-5(2-17)6(7)3-18/h4-7,17-18H,1-3H2,(H3,12,14,15,19)
Nc1nc2c(ncn2C2CC(CO)C2CO)c(=O)[nH]1
InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,16,19H,2,4,6-9H2,1H3
CC12CCC3=C(CCc4cc(O)ccc43)C1CCC2=O
InChI=1S/C9H11ClN2O3S/c1-11-9(13)6-3-4-7(10)8(5-6)16(14,15)12-2/h3-5,12H,1-2H3,(H,11,13)
CNC(=O)c1ccc(Cl)c(S(=O)(=O)NC)c1
InChI=1S/C7H5Br2NO2/c8-3-1-4(7(10)12)6(11)5(9)2-3/h1-2,11H,(H2,10,12)
NC(=O)c1cc(Br)cc(Br)c1O
InChI=1S/C14H11F2NO3S/c15-14(16)21(19,20)17-12-8-4-7-11(9-12)13(18)10-5-2-1-3-6-10/h1-9,14,17H
O=C(c1ccccc1)c1cccc(NS(=O)(=O)C(F)F)c1
InChI=1S/C19H20N2O3/c22-13-11-21(12-14-23)19-20-17(15-7-3-1-4-8-15)18(24-19)16-9-5-2-6-10-16/h1-10,22-23H,11-14H2
OCCN(CCO)c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChI=1S/C13H21NO2S/c1-4-10-14(11-5-2)17(15,16)13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3
CCCN(CCC)S(=O)(=O)c1ccc(C)cc1
InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2
O=C1OCC(Cc2cccc(O)c2)C1Cc1cccc(O)c1
InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2
Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2
InChI=1S/C17H16N2O/c1-3-13-8-4-7-11-16(13)19-12(2)18-15-10-6-5-9-14(15)17(19)20/h4-11H,3H2,1-2H3
CCc1ccccc1-n1c(C)nc2ccccc2c1=O
InChI=1S/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3
CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl
InChI=1S/C12H12Cl2N4/c1-2-9-10(11(15)18-12(16)17-9)6-3-4-7(13)8(14)5-6/h3-5H,2H2,1H3,(H4,15,16,17,18)
CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1
InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1O
InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3
Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2
InChI=1S/C16H12ClFN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3
CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3
CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
InChI=1S/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)
Cc1cn(C2OC(CO)C(O)C2F)c(=O)[nH]c1=O
InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
InChI=1S/C16H15ClO6/c1-8(18)22-13-11-6-5-10(17)7-12(11)14(23-9(2)19)16(21-4)15(13)20-3/h5-7H,1-4H3
COc1c(OC)c(OC(C)=O)c2cc(Cl)ccc2c1OC(C)=O
InChI=1S/C15H11ClN2O/c1-10-17-13-8-4-2-6-11(13)15(19)18(10)14-9-5-3-7-12(14)16/h2-9H,1H3
Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl
InChI=1S/C17H16N2O2/c1-3-21-14-10-8-13(9-11-14)19-12(2)18-16-7-5-4-6-15(16)17(19)20/h4-11H,3H2,1-2H3
CCOc1ccc(-n2c(C)nc3ccccc3c2=O)cc1
InChI=1S/C15H11ClN2O/c1-10-17-14-5-3-2-4-13(14)15(19)18(10)12-8-6-11(16)7-9-12/h2-9H,1H3
Cc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
InChI=1S/C10H11N3O2S2/c1-7-6-16-10(12-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
Cc1csc(=NS(=O)(=O)c2ccc(N)cc2)[nH]1
InChI=1S/C10H13NO4S2/c1-7-5-8-3-2-4-16(12,13)10(8)6-9(7)17(11,14)15/h5-6H,2-4H2,1H3,(H2,11,14,15)
Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2
InChI=1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17)
Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1
InChI=1S/C14H19N5O/c1-11-3-4-12(2)19(11)17-13-5-6-14(16-15-13)18-7-9-20-10-8-18/h3-6H,7-10H2,1-2H3,(H,15,17)
Cc1ccc(C)n1Nc1ccc(N2CCOCC2)nn1
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21
InChI=1S/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h1,3-4,6,8-9,17-19H,2H2,(H2,12,13,14)
Nc1ncnc2c1ncn2C1C=C(CO)C(O)C1O
InChI=1S/C17H19N3O/c21-17(20-12-4-1-5-13-20)15-6-2-3-7-16(15)19-14-8-10-18-11-9-14/h2-3,6-11H,1,4-5,12-13H2,(H,18,19)
O=C(c1ccccc1Nc1ccncc1)N1CCCCC1
InChI=1S/C14H10N4O/c1-9-12(6-11(8-15)14(19)17-9)10-2-4-18-5-3-16-13(18)7-10/h2-7,16H,1H3
CC1=NC(=O)C(C#N)=CC1=C1C=CN2C=CNC2=C1
InChI=1S/C13H11NO3S/c1-9(15)14-10-4-6-11(7-5-10)17-13(16)12-3-2-8-18-12/h2-8H,1H3,(H,14,15)
CC(=O)Nc1ccc(OC(=O)c2cccs2)cc1
InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
Nc1nc2c(ncn2CCC(CO)CO)c(=O)[nH]1
InChI=1S/C7H11Cl3O4/c8-7(9,10)5-13-3-6(1-11,2-12)4-14-5/h5,11-12H,1-4H2
OCC1(CO)COC(C(Cl)(Cl)Cl)OC1
InChI=1S/C16H24N2O2/c1-5-17(6-2)15(19)13-11-9-10-12-14(13)16(20)18(7-3)8-4/h9-12H,5-8H2,1-4H3
CCN(CC)C(=O)c1ccccc1C(=O)N(CC)CC
InChI=1S/C16H14O5/c1-20-13-6-5-9(7-12(13)18)14-8-10-3-2-4-11(17)15(10)16(19)21-14/h2-7,14,17-18H,8H2,1H3
COc1ccc(C2Cc3cccc(O)c3C(=O)O2)cc1O
InChI=1S/C13H8ClN3O/c14-11-4-2-1-3-10(11)13-16-12(17-18-13)9-5-7-15-8-6-9/h1-8H
Clc1ccccc1-c1nc(-c2ccncc2)no1
InChI=1S/C18H13ClN2O/c1-2-10-21-16-9-8-14(19)11-15(16)18(20-12-17(21)22)13-6-4-3-5-7-13/h1,3-9,11H,10,12H2
C#CCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChI=1S/C17H18ClNO4/c1-17(2,23-15-8-6-12(18)7-9-15)16(21)22-11-14-5-3-4-13(10-20)19-14/h3-9,20H,10-11H2,1-2H3
CC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1cccc(CO)n1
InChI=1S/C15H15N3O/c1-10-14-12(9-18(10)2)17-13(19)8-16-15(14)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,17,19)
Cc1c2c(cn1C)NC(=O)CN=C2c1ccccc1
InChI=1S/C15H16N4O/c1-3-19-15-13(10(2)18-19)17-12(20)9-16-14(15)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,17,20)
CCn1nc(C)c2c1C(c1ccccc1)=NCC(=O)N2
InChI=1S/C18H17N3O3/c1-12-16(19-17(23)14-10-6-7-11-15(14)22)18(24)21(20(12)2)13-8-4-3-5-9-13/h3-11,22H,1-2H3,(H,19,23)
Cc1c(NC(=O)c2ccccc2O)c(=O)n(-c2ccccc2)n1C
InChI=1S/C12H14N4O3S/c1-2-16-8-7-11(14-12(16)17)15-20(18,19)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,15,17)
CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O
InChI=1S/C11H12N4O2S/c1-8-6-13-11(14-7-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)
Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1
InChI=1S/C10H10N4O2S/c11-8-1-3-9(4-2-8)17(15,16)14-10-7-12-5-6-13-10/h1-7H,11H2,(H,13,14)
Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1
InChI=1S/C13H15N3O4S/c1-8-9(2)15-20-13(8)16(10(3)17)21(18,19)12-6-4-11(14)5-7-12/h4-7H,14H2,1-3H3
CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1
InChI=1S/C10H14N2O4S2/c11-18(15,16)10-5-3-9(4-6-10)12-7-1-2-8-17(12,13)14/h3-6H,1-2,7-8H2,(H2,11,15,16)
NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
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Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

Dataset Information

  • Source: Foundry-ML
  • DOI: 10.18126/rp13-3k3h
  • Year: 2022
  • Authors: Polykovskiy, Daniil, Zhebrak, Alexander, Sanchez-Lengeling, Benjamin, Golovanov, Sergey, Tatanov, Oktai, Belyaev, Stanislav, Kurbanov, Rauf, Artamonov, Aleksey, Aladinskiy, Vladimir, Veselov, Mark, Kadurin, Artur, Johansson, Simon, Chen, Hongming, Nikolenko, Sergey, Aspuru-Guzik, Alan, Zhavoronkov, Alex
  • Data Type: tabular

Fields

Field Role Description Units
inchi input International Chemical Identifier (InChI) for the
smiles input Simplified molecular-input line-entry system (SMIL

Splits

  • data: train

Usage

With Foundry-ML (recommended for materials science workflows) 

from foundry import Foundry

f = Foundry()
dataset = f.get_dataset("10.18126/rp13-3k3h")
X, y = dataset.get_as_dict()['train']

With HuggingFace Datasets 

from datasets import load_dataset

dataset = load_dataset("foundry_moses_v1.1")

Citation 

@misc{https://doi.org/10.18126/rp13-3k3h
doi = {10.18126/rp13-3k3h}
url = {https://doi.org/10.18126/rp13-3k3h}
author = {Polykovskiy, Daniil and Zhebrak, Alexander and Sanchez-Lengeling, Benjamin and Golovanov, Sergey and Tatanov, Oktai and Belyaev, Stanislav and Kurbanov, Rauf and Artamonov, Aleksey and Aladinskiy, Vladimir and Veselov, Mark and Kadurin, Artur and Johansson, Simon and Chen, Hongming and Nikolenko, Sergey and Aspuru-Guzik, Alan and Zhavoronkov, Alex}
title = {Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models}
keywords = {machine learning, foundry, molecules, materials, moses}
publisher = {Materials Data Facility}
year = {root=2022}}

License

CC-BY 4.0

This dataset was exported from Foundry-ML, a platform for materials science datasets.

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