Datasets:
smiles solvent stringclasses 284
values | inchi solvent stringclasses 284
values | smiles solute stringlengths 1 126 | inchi solute stringlengths 14 241 | dGsolv (298K) [kcal/mol] float64 -58.13 9.26 |
|---|---|---|---|---|
CCI | InChI=1/C2H5I/c1-2-3/h2H2,1H3 | CC2Cc1ccccc1CC2 | InChI=1/C11H14/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-5,9H,6-8H2,1H3 | -7.955403 |
Cc1nc(C)ccc1 | InChI=1/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 | FC(F)(F)CC(F)C(F)(F)F | InChI=1/C4H3F7/c5-2(4(9,10)11)1-3(6,7)8/h2H,1H2 | -2.673888 |
CCOP(OCC)(OCC)=O | InChI=1/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 | CC(=O)NC(=O)NC(C)=O | InChI=1/C5H8N2O3/c1-3(8)6-5(10)7-4(2)9/h1-2H3,(H2,6,7,8,9,10)/f/h6-7H | -13.015916 |
OCCCO | InChI=1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2 | O=C(C2(C3)CC(CC1C2)CC3C1)N | InChI=1/C11H17NO/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H2,12,13)/f/h12H2 | -12.029929 |
CN1CCCC1 | InChI=1/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3 | FCCOC(F)(F)C | InChI=1/C4H7F3O/c1-4(6,7)8-3-2-5/h2-3H2,1H3 | -4.214921 |
Cc1ccccc1N(=O)=O | InChI=1/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3 | Cc3c1CCc(c1c5cc3)c4ccc2ccccc2c4c5 | InChI=1/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3 | -15.450123 |
Brc2c1ccccc1ccc2 | InChI=1/C10H7Br/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H | OCC1CCCC1 | InChI=1/C6H12O/c7-5-6-3-1-2-4-6/h6-7H,1-5H2 | -5.662972 |
CCC(C)Cl | InChI=1/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3 | NCC(F)CC | InChI=1/C4H10FN/c1-2-4(5)3-6/h4H,2-3,6H2,1H3 | -4.840841 |
CCCCOC(C)=O | InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 | COCC(OC)=O | InChI=1/C4H8O3/c1-6-3-4(5)7-2/h3H2,1-2H3 | -5.47501 |
N#CCCCCC#N | InChI=1/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2 | Cc(cc1C)nn1C | InChI=1/C6H10N2/c1-5-4-6(2)8(3)7-5/h4H,1-3H3 | -6.654855 |
CCC(O)(C)C | InChI=1/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3 | Cc1c(c(C)c(cc1N(=O)=O)N(=O)=O)N(=O)=O | InChI=1/C8H7N3O6/c1-4-6(9(12)13)3-7(10(14)15)5(2)8(4)11(16)17/h3H,1-2H3 | -11.442075 |
ClC(=C)C=C | InChI=1/C4H5Cl/c1-3-4(2)5/h3H,1-2H2 | CCOC(=O)c(ccc1)cc1N | InChI=1/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3 | -10.38244 |
NCCN | InChI=1/C2H8N2/c3-1-2-4/h1-4H2 | CCc(cnc1C)nc1CC | InChI=1/C9H14N2/c1-4-8-6-10-7(3)9(5-2)11-8/h6H,4-5H2,1-3H3 | -5.879358 |
NCCCN | InChI=1/C3H10N2/c4-2-1-3-5/h1-5H2 | Fc1cc(F)c(F)c(Nc(c(F)c2F)c(F)c(F)c2F)c1F | InChI=1/C12H2F9N/c13-2-1-3(14)5(16)11(4(2)15)22-12-9(20)7(18)6(17)8(19)10(12)21/h1,22H | -11.597473 |
ClCBr | InChI=1/CH2BrCl/c2-1-3/h1H2 | ClCCN(C)C | InChI=1/C4H10ClN/c1-6(2)4-3-5/h3-4H2,1-2H3 | -6.117008 |
N1CCCCC1 | InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 | FCCC(F)(F)CCC | InChI=1/C6H11F3/c1-2-3-6(8,9)4-5-7/h2-5H2,1H3 | -4.810859 |
Oc1cc(C)ccc1 | InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3 | C(Nc1cc2)Cc1cc2 | InChI=1/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2 | -8.544636 |
Brc1ccccc1 | InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H | OC(C)(C)CCCC(C)C=C | InChI=1/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3 | -7.807904 |
CC(C)N(=O)=O | InChI=1/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3 | FC(F)C(F)C(F)C(F)(C(F)(F)F)C(F)(F)F | InChI=1/C6H3F11/c7-1(3(9)10)2(8)4(11,5(12,13)14)6(15,16)17/h1-3H | -4.083348 |
ClC(Cl)(Cl)Cl | InChI=1/CCl4/c2-1(3,4)5 | CCOC(CO)OCC | InChI=1/C6H14O3/c1-3-8-6(5-7)9-4-2/h6-7H,3-5H2,1-2H3 | -6.152315 |
NCC | InChI=1/C2H7N/c1-2-3/h2-3H2,1H3 | FC(F)(F)C(C(F)(F)F)OC(C(F)(F)F)=O | InChI=1/C5HF9O2/c6-3(7,8)1(4(9,10)11)16-2(15)5(12,13)14/h1H | -4.873842 |
CI | InChI=1/CH3I/c1-2/h1H3 | O(C2)CC1CCC2CC1 | InChI=1/C8H14O/c1-2-8-4-3-7(1)5-9-6-8/h7-8H,1-6H2 | -6.511657 |
CCCCCCC=C | InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3 | FCOC(C)=O | InChI=1/C3H5FO2/c1-3(5)6-2-4/h2H2,1H3 | -3.221973 |
OCCCCCC | InChI=1/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3 | CC2(CCC=C(C)C)C1(C)C(CC32)C1C3 | InChI=1/C15H24/c1-10(2)6-5-7-14(3)11-8-12-13(9-11)15(12,14)4/h6,11-13H,5,7-9H2,1-4H3 | -8.280426 |
CCCCCCCCCCCC | InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 | N#CC(c1ccccc1)=O | InChI=1/C8H5NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H | -6.20984 |
N1CCCCC1 | InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 | OCCCN(C)C | InChI=1/C5H13NO/c1-6(2)4-3-5-7/h7H,3-5H2,1-2H3 | -8.459594 |
CCCCCCCC=C | InChI=1/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3 | Fc2c(F)c(F)c(c(F)c2F)c(c(F)c1F)c(F)c(F)c1O | InChI=1/C12HF9O/c13-3-1(4(14)8(18)9(19)7(3)17)2-5(15)10(20)12(22)11(21)6(2)16/h22H | -8.95383 |
CN1CCCC1=O | InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3 | c(ccc2c1ccccc1o3)cc32 | InChI=1/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H | -9.528032 |
CCCCCCCl | InChI=1/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3 | CC1(C)CC(CC(C)(C1)CN=C=O)N=C=O | InChI=1/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3 | -10.972375 |
FC(F)C | InChI=1/C2H4F2/c1-2(3)4/h2H,1H3 | Fc(ccc1N(=O)=O)cc1O | InChI=1/C6H4FNO3/c7-4-1-2-5(8(10)11)6(9)3-4/h1-3,9H | -7.92711 |
CCOC(OCC)=O | InChI=1/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3 | CCCCOC(C)C | InChI=1/C7H16O/c1-4-5-6-8-7(2)3/h7H,4-6H2,1-3H3 | -4.632361 |
CCCCCCCl | InChI=1/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3 | CCC(Cl)(Cl)N(=O)=O | InChI=1/C3H5Cl2NO2/c1-2-3(4,5)6(7)8/h2H2,1H3 | -5.735581 |
CCCCCCCCBr | InChI=1/C8H17Br/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3 | CC(C)C(F)(F)Cl | InChI=1/C4H7ClF2/c1-3(2)4(5,6)7/h3H,1-2H3 | -3.377031 |
C(CC2)CCC2c1ccccc1 | InChI=1/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2 | CC=Cc2cc1OCOc1cc2 | InChI=1/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3 | -8.351863 |
Cc1ccccc1 | InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 | CSCl | InChI=1/CH3ClS/c1-3-2/h1H3 | -3.833208 |
CCCCCCC | InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3 | ClCCOc1ccccc1 | InChI=1/C8H9ClO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2 | -7.26921 |
CCCCl | InChI=1/C3H7Cl/c1-2-3-4/h2-3H2,1H3 | FC(F)(F)C(O)(C(F)(F)F)C(F)(F)F | InChI=1/C4HF9O/c5-2(6,7)1(14,3(8,9)10)4(11,12)13/h14H | -3.201723 |
CCCCCCCCBr | InChI=1/C8H17Br/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3 | FCC(OC)C(F)(F)F | InChI=1/C4H6F4O/c1-9-3(2-5)4(6,7)8/h3H,2H2,1H3 | -3.310484 |
CN1CCN(C)C1=O | InChI=1/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3 | CCS(O)(=O)=O | InChI=1/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/f/h3H | -13.674531 |
N1CCCCC1 | InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 | Cc(ccc1C)cc1C | InChI=1/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3 | -6.424615 |
C(CC1)CCC1C2CCCCC2 | InChI=1/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2 | OCCOCCO | InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 | -5.307325 |
CC(C)(C)CC(C)=C | InChI=1/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3 | O=C1N=C(N)C=CN1 | InChI=1/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)/f/h6H,5H2 | -9.728792 |
N#CCCCC#N | InChI=1/C5H6N2/c6-4-2-1-3-5-7/h1-3H2 | Brc1ccncc1 | InChI=1/C5H4BrN/c6-5-1-3-7-4-2-5/h1-4H | -6.235124 |
COc1ccccc1 | InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 | COC(C(C)C)C(F)(F)F | InChI=1/C6H11F3O/c1-4(2)5(10-3)6(7,8)9/h4-5H,1-3H3 | -4.428178 |
CCCCC | InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3 | O=C(OCc2ccccc2)C=Cc1ccccc1 | InChI=1/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2 | -12.475696 |
CCCCCCCCCCCCCC | InChI=1/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3 | OC1CCCCCC1 | InChI=1/C7H14O/c8-7-5-3-1-2-4-6-7/h7-8H,1-6H2 | -5.683996 |
C1CCCC1 | InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2 | CCCC(F)(F)C(F)(F)O | InChI=1/C5H8F4O/c1-2-3-4(6,7)5(8,9)10/h10H,2-3H2,1H3 | -4.501019 |
OCCc1ccccc1 | InChI=1/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2 | Cc1cc(C)ncn1 | InChI=1/C6H8N2/c1-5-3-6(2)8-4-7-5/h3-4H,1-2H3 | -8.141826 |
CCC(C)C | InChI=1/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3 | CCCC(C)CO | InChI=1/C6H14O/c1-3-4-6(2)5-7/h6-7H,3-5H2,1-2H3 | -5.01497 |
N#CCc1ccccc1 | InChI=1/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2 | CCCCCCCCCCON=C1CC=CCC1 | InChI=1/C16H29NO/c1-2-3-4-5-6-7-8-12-15-18-17-16-13-10-9-11-14-16/h9-10H,2-8,11-15H2,1H3 | -11.743313 |
OCCCCC | InChI=1/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3 | FC(=C)C=O | InChI=1/C3H3FO/c1-3(4)2-5/h2H,1H2 | -3.690537 |
OCC(O)CC | InChI=1/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3 | FC(F)(F)CC(F)(F)C | InChI=1/C4H5F5/c1-3(5,6)2-4(7,8)9/h2H2,1H3 | -2.851739 |
OCCOCCO | InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 | Cc1ccc(S)cc1 | InChI=1/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3 | -6.586389 |
CN1CCN(C)C1=O | InChI=1/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3 | FC(F)C(F)C(F)(F)C(F)(F)C | InChI=1/C5H5F7/c1-4(9,10)5(11,12)2(6)3(7)8/h2-3H,1H3 | -5.091211 |
N#CCCCCC#N | InChI=1/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2 | CC(C1CCOC1=O)=O | InChI=1/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h5H,2-3H2,1H3 | -8.929298 |
CCCCCC(C)=O | InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 | CCC(C(C)=O)C(C)=O | InChI=1/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3 | -6.485061 |
CCOCC | InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3 | CN(C)P(=N)(N(C)C)N(C)C | InChI=1/C6H19N4P/c1-8(2)11(7,9(3)4)10(5)6/h7H,1-6H3 | -8.049737 |
CCOC(C)(C)C | InChI=1/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3 | O=C3OC(C2C3C1C=CC2C1)=O | InChI=1/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-7H,3H2 | -9.609457 |
CN1CCCC1=O | InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3 | CC(C)(C)c1sc(nn1)N(C)C(=O)NC | InChI=1/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)/f/h10H | -15.410043 |
CN1CCCCC1=O | InChI=1/C6H11NO/c1-7-5-3-2-4-6(7)8/h2-5H2,1H3 | CC1(C)COC1 | InChI=1/C5H10O/c1-5(2)3-6-4-5/h3-4H2,1-2H3 | -3.994524 |
ClC(Cl)C(O)=O | InChI=1/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/f/h5H | CC(C)Cc1nccnc1C | InChI=1/C9H14N2/c1-7(2)6-9-8(3)10-4-5-11-9/h4-5,7H,6H2,1-3H3 | -14.059634 |
CCCCNCCCC | InChI=1/C8H19N/c1-3-5-7-9-8-6-4-2/h9H,3-8H2,1-2H3 | CC1(CCC2)CCC2(C)C1=NO | InChI=1/C10H17NO/c1-9-4-3-5-10(2,7-6-9)8(9)11-12/h12H,3-7H2,1-2H3 | -10.392639 |
ClC(Cl)C(Cl)Cl | InChI=1/C2H2Cl4/c3-1(4)2(5)6/h1-2H | ClCCC(C)=O | InChI=1/C4H7ClO/c1-4(6)2-3-5/h2-3H2,1H3 | -6.8301 |
CCC(C)CC | InChI=1/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3 | Nc1ccccc1C(=O)N | InChI=1/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10)/f/h9H2 | -7.825134 |
CCCCCCOC(C)=O | InChI=1/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3 | CC1CCC(CC1)C(C)(C)OC(C)=O | InChI=1/C12H22O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h9,11H,5-8H2,1-4H3 | -8.748577 |
COc1ccccc1 | InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 | CC1=CC(CCC1)=O | InChI=1/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3 | -7.887582 |
CNC=O | InChI=1/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)/f/h3H | OCCOCC(CC)CCCC | InChI=1/C10H22O2/c1-3-5-6-10(4-2)9-12-8-7-11/h10-11H,3-9H2,1-2H3 | -7.285746 |
CCOCCOCCOCC | InChI=1/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3 | O=C2C3CC(C1)CC2CC1C3 | InChI=1/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2 | -7.788845 |
CC(C)C(C)C(C)C | InChI=1/C8H18/c1-6(2)8(5)7(3)4/h6-8H,1-5H3 | ClC(Cl)CC(F)(Cl)Cl | InChI=1/C3H3Cl4F/c4-2(5)1-3(6,7)8/h2H,1H2 | -5.688043 |
C1OC1 | InChI=1/C2H4O/c1-2-3-1/h1-2H2 | CC(=O)c1ccccc1C | InChI=1/C9H10O/c1-7-5-3-4-6-9(7)8(2)10/h3-6H,1-2H3 | -8.202421 |
CN(C)P(=O)(N(C)C)N(C)C | InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3 | CCNc1nc(NC(C)C)nc(Cl)n1 | InChI=1/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)/f/h10-11H | -16.077625 |
Clc2c1ccccc1ccc2 | InChI=1/C10H7Cl/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H | CCCCCCCCC(=O)N | InChI=1/C9H19NO/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H2,10,11)/f/h10H2 | -9.818705 |
CC(Cl)Cl | InChI=1/C2H4Cl2/c1-2(3)4/h2H,1H3 | FC(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F | InChI=1/C7F16/c8-1(5(15,16)17,3(11,12)6(18,19)20)2(9,10)4(13,14)7(21,22)23 | -2.015637 |
Ic1ccccc1 | InChI=1/C6H5I/c7-6-4-2-1-3-5-6/h1-5H | O=C1NC2=C(NC=N2)C(=O)N1 | InChI=1/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)/f/h6,8-9H | -12.738591 |
CN1CCCC1 | InChI=1/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3 | O=COCCc1ccccc1 | InChI=1/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2 | -8.365114 |
O(c2ccccc2)c1ccccc1 | InChI=1/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H | OP(O)C | InChI=1/CH5O2P/c1-4(2)3/h2-3H,1H3 | -5.801143 |
CN1CCN(C)C1=O | InChI=1/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3 | CC(C)SSSC(C)C | InChI=1/C6H14S3/c1-5(2)7-9-8-6(3)4/h5-6H,1-4H3 | -7.840518 |
ClC(Cl)C(Cl)Cl | InChI=1/C2H2Cl4/c3-1(4)2(5)6/h1-2H | Clc1cc(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N | InChI=1/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)/f/h9-10H2 | -19.444315 |
CCOc1ccccc1 | InChI=1/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3 | COC(C)(C)C | InChI=1/C5H12O/c1-5(2,3)6-4/h1-4H3 | -3.659704 |
COC(C)(C)C | InChI=1/C5H12O/c1-5(2,3)6-4/h1-4H3 | OCc2cc1OCOc1cc2 | InChI=1/C8H8O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,9H,4-5H2 | -9.775974 |
OC(C)=O | InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H | CCS(CC)(=O)=O | InChI=1/C4H10O2S/c1-3-7(5,6)4-2/h3-4H2,1-2H3 | -10.414152 |
CC(C)(C)CC(C)CC(C)(C)CC(C)(C)C | InChI=1/C16H34/c1-13(10-14(2,3)4)11-16(8,9)12-15(5,6)7/h13H,10-12H2,1-9H3 | CC(C)C1CC1 | InChI=1/C6H12/c1-5(2)6-3-4-6/h5-6H,3-4H2,1-2H3 | -3.113367 |
COc1ccccc1 | InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 | C(CCC3)CCCC3(C4(CCCCCCC4)c2ccccc2)c1ccccc1 | InChI=1/C28H38/c1-3-13-21-27(22-14-4-1,25-17-9-7-10-18-25)28(26-19-11-8-12-20-26)23-15-5-2-6-16-24-28/h7-12,17-20H,1-6,13-16,21-24H2 | -18.321862 |
CCCCCCCl | InChI=1/C6H13Cl/c1-2-3-4-5-6-7/h2-6H2,1H3 | CCC1(C)CC1 | InChI=1/C6H12/c1-3-6(2)4-5-6/h3-5H2,1-2H3 | -3.394831 |
S=C=S | InChI=1/CS2/c2-1-3 | CCCCC(CC)CC | InChI=1/C9H20/c1-4-7-8-9(5-2)6-3/h9H,4-8H2,1-3H3 | -6.173105 |
CC(C)(C)Cl | InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3 | FC(F)C(F)C(F)(F)C(F)(F)C(F)(F)F | InChI=1/C5H2F10/c6-1(2(7)8)3(9,10)4(11,12)5(13,14)15/h1-2H | -3.280631 |
CCCCCCCCCCCC | InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 | NCC(C)(C)C | InChI=1/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3 | -3.602183 |
CC#N | InChI=1/C2H3N/c1-2-3/h1H3 | CC(C)CCCC=C | InChI=1/C8H16/c1-4-5-6-7-8(2)3/h4,8H,1,5-7H2,2-3H3 | -3.660052 |
ICI | InChI=1/CH2I2/c2-1-3/h1H2 | CCNCCNCC | InChI=1/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3 | -6.541461 |
BrC(Br)C(Br)Br | InChI=1/C2H2Br4/c3-1(4)2(5)6/h1-2H | CCCCCOC(CCC)=O | InChI=1/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3 | -7.886416 |
CCCCN(CCCC)CCCC | InChI=1/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3 | COC(F)(F)C(F)(F)F | InChI=1/C3H3F5O/c1-9-3(7,8)2(4,5)6/h1H3 | -1.813907 |
OC(C)(C)C | InChI=1/C4H10O/c1-4(2,3)5/h5H,1-3H3 | Cc(ccc1N=CN(C)C=Nc2ccc(C)cc2C)cc1C | InChI=1/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3 | -15.287836 |
CC(Cl)(Cl)Cl | InChI=1/C2H3Cl3/c1-2(3,4)5/h1H3 | O=C1NCCC1 | InChI=1/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)/f/h5H | -7.726259 |
CCOC(C)=O | InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 | C=CN(=O)=O | InChI=1/C2H3NO2/c1-2-3(4)5/h2H,1H2 | -5.34498 |
N#CCCCC#N | InChI=1/C5H6N2/c6-4-2-1-3-5-7/h1-3H2 | COC1CCCCCCCCCCC1 | InChI=1/C13H26O/c1-14-13-11-9-7-5-3-2-4-6-8-10-12-13/h13H,2-12H2,1H3 | -7.488721 |
CC#N | InChI=1/C2H3N/c1-2-3/h1H3 | C(CC1)CCC21CCCCC2 | InChI=1/C11H20/c1-3-7-11(8-4-1)9-5-2-6-10-11/h1-10H2 | -5.348331 |
OC(C)=O | InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H | O=CCCCC=O | InChI=1/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2 | -8.152176 |
CCC#N | InChI=1/C3H5N/c1-2-3-4/h2H2,1H3 | OC(C)(C)Cc1ccccc1 | InChI=1/C10H14O/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3 | -8.873332 |
CCCC(C)C | InChI=1/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3 | CCCCn1cnnc1 | InChI=1/C6H11N3/c1-2-3-4-9-5-7-8-6-9/h5-6H,2-4H2,1H3 | -8.047743 |
OCCOCCO | InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2 | OC(=O)c(cc1C)cc(C)c1C | InChI=1/C10H12O2/c1-6-4-9(10(11)12)5-7(2)8(6)3/h4-5H,1-3H3,(H,11,12)/f/h11H | -11.410567 |
End of preview. Expand in Data Studio
CombiSolv-QM and COSMO multi-task continuation data
The unchanged original one-million-row CombiSolv-QM table is preserved under raw/, together with source archive/CSV/Parquet checksums. The target is signed solvation Gibbs free energy at 298 K, in kcal/mol, using 1 mol/L reference concentrations. It is distinct from experimental solubility.
Prepared CombiSolv memberships: {"auxiliary_holdout": 31497, "benchmark_overlap": 8430, "train": 940497, "validation": 19576}. All 11,029 unique structures have explicit-H coordinates; supplied InChI defines identity, and original SMILES/InChI mappings are retained. Solute/solvent indices refer to row order in the geometry and molecule tables.
Geometries use seeded RDKit ETKDGv3, random-coordinate retries and generic 3D distance geometry for strained/unusual structures, followed by MMFF94s or UFF when parameterized. There is no 2D fallback. Geometry methods, software version, coverage and checksums are recorded.
The COSMO pool retains the source training/validation records and adds an explicit joint_split membership: {"new_holdout": 251, "train": 352926, "validation": 7082}. Filter that column for training. The complete original COSMO dataset and its existing ESOL/FreeSolv quarantine remain available in Queimo/pubchemqc-cosmo-pm6 at revision 6aeb084c14fd757677d00665efac8d130611273c.
BigSolDB2.0 held-out solute connectivity groups are excluded from all new objectives and both CombiSolv input roles. CombiSolv validation solutes are excluded across objectives. Existing COSMO validation groups are excluded from CombiSolv training. Raw rows remain available with explicit quarantine membership; earlier exposure in the starting checkpoint cannot be undone. ESOL/FreeSolv quarantine is preserved for COSMO, but is not claimed for CombiSolv.
CombiSolv target mean/std is fitted on its retained training rows only; signed energies are not log transformed. The existing COSMO log1p/ln transform and normalization are preserved so the initialized output head retains its meaning.
SolProp v1.2 source · Vermeire and Green (2021) · Vermeire, Chung and Green (2022). Please cite the original data authors.
- Downloads last month
- 104