| smiles,cv | |
| N#CC12CC1CO2,21.459 | |
| COCC(O)C#CC=O,35.183 | |
| COC1C2CC(=NO)C12,32.71 | |
| CC(CC=O)OCC#C,36.895 | |
| COC(=N)N1CCC1=N,32.448 | |
| CC1(CN1)C#CCO,31.974 | |
| CCC1CNC(=O)CN1,34.304 | |
| CC(C)N(C)C(C)C#N,40.309 | |
| CC1(O)C2CC1C(=O)O2,30.273 | |
| CCC1C2OC2C1O,29.729 | |
| N=C1NC(CC1=O)C=O,29.389 | |
| CC(O)C1OC1(C)C,35.765 | |
| CCC12CC3C(C13)C2O,33.705 | |
| CC1C2C1C1(C)C2N1C,36.219 | |
| CC1=COC(=N)NC1=O,29.38 | |
| CC(=O)C1(C)NC1C#C,35.992 | |
| C1CN(C1=O)C(=O)C=O,28.706 | |
| C#CCN1C2C3OC3C12,30.155 | |
| OC1CC2(COC2=N)C1,30.686 | |
| C1CC1N=C2CN=CN2,30.872 | |
| COc1cc(n[nH]1)O,27.443 | |
| CCOC1=NCC2OC12,30.588 | |
| CC12CC1C1OC1C2O,31.872 | |
| CN1C2C(O)C2NC1=O,31.211 | |
| CC(=NC)OCCC#C,38.087 | |
| CC1=NCC(CCO)O1,34.359 | |
| CC1OC2(CC2)CC1O,34.835 | |
| CC(C)C(C)NC(N)=O,41.309 | |
| CC1(O)C2CC=CCC12,34.329 | |
| CC12OC1C(=O)CC2O,31.698 | |
| N=C1OC2C3OC2C13,21.716 | |
| OC1C2CCC2C1C#N,30.93 | |
| CC12CCC(OC1)C2O,32.792 | |
| CC(=O)C1(C)C2CCC12,34.982 | |
| O=CNC12C3C4C1N4C23,26.829 | |
| CC(=O)C(=O)OCC=O,32.293 | |
| NC=[NH+]C1=C([O-])OC=C1,30.637 | |
| O=CC12CC3C1CCN23,28.354 | |
| CC1CC(O)(CC#C)C1,37.647 | |
| C#CC1CC1C1CO1,28.901 | |
| OCC12C(O)C1CC2=O,32.218 | |
| CCC1C2C3OC1C23C,33.475 | |
| CC1=NC(F)=NC(=N)O1,27.017 | |
| CC1(O)CC1(O)CCO,39.266 | |
| C1CC(C1)C1COC=N1,30.17 | |
| CC12CCC3(C)C1CC23,34.114 | |
| OC(CC1CC1O)C=O,35.137 | |
| CC1=CC(O)CC(=O)C1,33.77 | |
| CC1C2COC3(CC3)C12,32.785 | |
| COC1(C)CCNC1=O,34.805 | |
| CCCC(O)C#CC=O,36.912 | |
| NC1=NC=NC(=N)C=N1,28.159 | |
| C1C2COC3OC12C=C3,27.131 | |
| CC(COC1CC1)C=O,36.145 | |
| C1C2C3OC1OC=NC23,24.957 | |
| C1COCc2c1[nH]nn2,26.212 | |
| OC12C3C4C(C1N34)C2=O,25.948 | |
| c1cn(nc1C#N)C=O,25.554 | |
| O=CC1C2CCOC12,26.077 | |
| OCC(=O)CC1CCO1,33.318 | |
| CC#CCCC1(CC1)O,38.23 | |
| CC(C#N)C#N,20.75 | |
| COCC1(CN1)C(N)=O,34.962 | |
| COC(CO)C(O)C=O,35.744 | |
| C#CC1(CO1)C1CC1,29.405 | |
| OC1CC2C3CC=C1C23,29.559 | |
| O=CC1COCOC=N1,28.774 | |
| CCCC#CC1OC1C,37.236 | |
| NC1=NC(C=O)C(=O)N1,29.708 | |
| CNc1c2n(cn1)CC2,30.237 | |
| CC12NC1CC(O)C=C2,33.572 | |
| C1OC1C12CCC1CO2,30.239 | |
| O=C1NC2C3OCC1C23,25.96 | |
| c1nc2c(o1)nc([nH]2)N,25.823 | |
| CCOC(C)C1CC1,35.009 | |
| CC12NC1CCCC2=O,32.488 | |
| CCC1C2OC1C2(C)C,37.23 | |
| Cc1c(nco1)OC=O,28.157 | |
| CC12CC3(C1)OC(=N)C23,30.602 | |
| CC1CCCC1CC#C,37.016 | |
| C1CC1N(C=O)C(=O)N,32.363 | |
| O=C1CC23CCC12OC3,29.019 | |
| CCC12CCC3C1CC23,32.695 | |
| N=C1N=NN(C=O)N=N1,25.122 | |
| CN(C)c1cnon1,26.974 | |
| Cc1c(n[nH]n1)C(=O)N,30.435 | |
| CC1=CC2C3CCC2C13,30.451 | |
| CCOCCC(F)(F)F,34.283 | |
| COC(C)C(C)CO,37.591 | |
| CC#CC1CC1C(N)=O,35.382 | |
| Cc1ccnc(c1O)O,30.875 | |
| CC1=CC(=N)ON=C1N,31.405 | |
| CC1CC2C1C2C(C)=O,34.687 | |
| OC1C(O)C1(C)C1CC1,37.083 | |
| Cn1cncc1CC=O,30.45 | |
| OC1C(O)C2(O)CCC12,34.119 | |
| CN1CC1CNC(N)=O,36.205 | |
| CC12C3CC(C1O)C2O3,30.667 | |
| CCC(=O)C(=NC)NC,39.001 | |
| CC(O)C1(CN1)C1CC1,36.915 | |
| CCC12CN3C1C(O)C23,32.776 | |
| CCC1CC2(CC2O)C1,37.233 | |
| CC1=CC2CCC1OC2,31.267 | |
| O=CC1OC2CCOC12,28.222 | |
| CC12NC1(C#N)C1CC21,30.345 | |
| CC12OC3C1COCC23,29.843 | |
| C1CC12CC3(CC3)C=C2,32.784 | |
| CC1OC(=O)C(C)=C1N,34.275 | |
| CC12CC1(C)C=CCC2,35.963 | |
| C1OC11C2CC1C1NC21,27.756 | |
| C1CC23COC(C2)OC13,27.565 | |
| CC1(O)C2CN(C=O)C12,32.849 | |
| Cc1n[nH]c2n1ncn2,25.679 | |
| C1CC2(C1)C=CCCO2,31.816 | |
| CC1CC2OCC1C2C,33.617 | |
| C1CC2C1CC1COC21,29.28 | |
| COC1COCC1(C)C,37.438 | |
| CC1=C2CCC2OC1=N,30.459 | |
| CC1(CC1)C(O)CC=O,37.571 | |
| C#CC1=CC2C3OC2C13,27.648 | |
| CC(C#N)C(CO)C=O,35.71 | |
| CC1=CC(=N)NN=C1F,29.627 | |
| O=C1ON=NC=C1C#C,26.859 | |
| COC1CC(=O)CC1=O,31.84 | |
| CN1CC(C1)OCC=O,34.265 | |
| CC(=O)C1C2CN=CN12,29.757 | |
| CCC(=O)C(=O)C1CO1,32.966 | |
| CC1C2C=CC1C2=O,26.581 | |
| OCC1C=CCC1C#N,32.069 | |
| CN1C2C3CC2C13C,29.25 | |
| NC(=O)C12CC(O)(C1)C2,33.42 | |
| OCC1CC(C1)=NO,31.014 | |
| COCCN(C=O)C=O,33.851 | |
| CC1(O)C=CNC1=O,29.246 | |
| CCN1CC(C1)(C#C)O,36.872 | |
| CCC12CC1CC21CO1,33.916 | |
| OC1CC2CN(C=O)C12,30.438 | |
| Cn1ccc(c1CO)N,35.277 | |
| OC1(C#C)C2OC(=N)C12,30.49 | |
| CC12CC3(C#N)C1NC23,29.798 | |
| C#CC#Cc1ccon1,27.449 | |
| c1nc(on1)NCC#N,26.888 | |
| OC1C2CC3OCC2C13,28.273 | |
| CCC1(O)C2COC12,30.494 | |
| NC12CC1COC2C#N,30.914 | |
| CC1C2CC1(CC2)C=O,32.721 | |
| C1CC2(O1)C1C3CC2C13,28.529 | |
| CC(C)OCCCOC,41.392 | |
| O=C1NC2CC3CN1C23,26.277 | |
| O=CC1CC2C(C#C)C12,31.442 | |
| CC1(CO1)C1(CC1)C=O,34.088 | |
| CN=C1OCC1C(C)C,36.946 | |
| CCCc1c(nno1)N,33.06 | |
| Cc1c(cco1)N(=O)=O,27.726 | |
| c1cc(oc1)OC=O,23.451 | |
| OC1CC2CCCC2C1,33.319 | |
| COCC(C)CC(C)=O,39.978 | |
| C#CCCC#CC1CC1,35.621 | |
| NC1C2CC1(N2)C#N,26.799 | |
| CCN1C(=O)C=CC1=O,29.981 | |
| C1OC2CC=CCC12,26.266 | |
| COC(C)CCCCO,41.823 | |
| CC1CNC(=O)C(C)C1,35.491 | |
| C(#N)c1c(oc(=O)o1)N,27.047 | |
| O=C1CNCC1N1CC1,31.209 | |
| CC(OC(N)=O)C1CN1,35.073 | |
| CC(=O)CC1OCC1O,34.715 | |
| CCNC1=NCC(=O)N1,32.751 | |
| CCC(=O)C(C)C1CN1,37.572 | |
| COC1C2CC(C)CC12,35.203 | |
| COCC(C)CC#C,35.484 | |
| O=C(C#C)C1NC1C#N,29.884 | |
| OCCC(O)CCC=O,38.337 | |
| O=C1OC2CC=CC12,23.084 | |
| COC1(C)CCC=C1,32.128 | |
| N=C1OCCC2CC1C2,30.011 | |
| CC1=C2COC2C(=O)N1,29.259 | |
| Cc1c[nH]cc1C(C)C,37.215 | |
| ON=C1CC(O)(C1)C#N,32.41 | |
| C1C=CCN1C(=O)CO,31.279 | |
| O=C1CNC=NC1C#C,30.297 | |
| CC12NC1C1(CO)OC21,32.572 | |
| O=CC12CC1NC(=O)C2,29.3 | |
| CCC1=CCC(=O)CC1,34.224 | |
| c1cnc(cn1)CC#N,26.346 | |
| CC1(O)CN=C(N)C1=O,33.829 | |
| CC(O)CC1NC1C#N,34.594 | |
| CCn1c(c(nn1)N)N,33.811 | |
| CC(=O)COCCCO,38.264 | |
| O=C1CC2CCC2C1,27.008 | |
| CC1OC2CC12C1CC1,33.628 | |
| CCC(C)(CO)C(C)=O,41.468 | |
| CC1C=CCC1C#N,28.429 | |
| O=CCC(=O)CC1CO1,32.331 | |
| CC1(CO)CC1NC=O,36.619 | |
| c1(c(nno1)N)C(=N)N,30.392 | |
| CC(=NC)OC1(CC1)C,38.716 | |
| OCC1CC2(O)CC12O,35.719 | |
| CC12CN(C1)C2,21.04 | |
| O=CC(C1CO1)N1CC1,32.012 | |
| CC12CC3CC(N13)C2=O,29.526 | |
| COCC12OC1C1NC21,31.351 | |
| OC1(CC2OCC12)C#N,29.93 | |
| CC1C2C3C(CC2=O)N13,29.282 | |
| C#CCCC12CN(C1)C2,33.029 | |
| OC1CC2CC3COC123,30.586 | |
| CC1NC(=O)N(C)C1=N,33.0 | |
| CCCC1(O)C(O)C1O,39.148 | |
| CCc1[nH]cc(n1)O,28.911 | |
| COC1CC(C=O)C1C,35.746 | |
| C1CC1N(CCO)C=O,35.087 | |
| N#CC(C1CN1)C1CO1,30.892 | |
| O=C1NC2CC2N=CO1,27.232 | |
| CC#CC1OC2CNC12,31.655 | |
| CC1NC2(CC12O)C#N,33.041 | |
| CC1C(O)C2OC12C=O,32.199 | |
| CCC(C)(O)C1(C)CC1,42.194 | |
| OC1CC1C(=O)OC=N,31.369 | |
| CC1OC(=N)C1(O)C#N,31.928 | |
| NC1C(OC11CC1)C#N,32.166 | |
| C1C2CC1OCCOC2,31.206 | |
| OC1C2NC=NC12C#C,30.576 | |
| Cc1cc(n[nH]1)N(=O)=O,27.734 | |
| OC1CC2CN2C(=O)C1,30.802 | |
| N=C1CC=CC(O1)C#C,30.67 | |
| CC1OC(C)(C)CC1O,38.509 | |
| COC(C)C1CC1C,35.574 | |
| c1cc2c(nc1)nc[nH]2,23.855 | |
| CCN1C2CCOCC12,33.283 | |
| CN1N=CC(O)=CC1=N,30.543 | |
| CCNC(=O)C(=NC)N,37.671 | |
| CC1C2C3C4C=C1C2C34,28.528 | |
| CC1=COC(=N)C(O)=N1,29.673 | |
| CC1(C)C2OCC=CC12,34.176 | |
| CC1N2CC2C1(O)CO,35.332 | |
| CC#CCC#CC(=O)C,35.909 | |
| CC(C)(C(=O)NC=O)O,36.222 | |
| C#Cc1cc([nH]c1)O,28.068 | |
| CCC(C=O)C(C)C,36.775 | |
| COCC1CC11CCO1,34.429 | |
| CC(O)C1CC2C(C)C12,37.28 | |
| OCC12C3CC1CN23,26.599 | |
| CNc1cn[nH]c1C#C,32.226 | |
| O=CC1C2CC3CC1N23,27.847 | |
| CC(O)C1(CN1)C(C)O,39.109 | |
| CC1OC(C#N)C(=N)O1,29.526 | |
| CCC1OC(=N)C=C1N,34.191 | |
| CC1OC2(C)C3NC3C12,32.812 | |
| CCC1CC(C)C(=O)N1,36.0 | |
| OCC12CC(=O)C1N2,27.299 | |
| c1c(non1)COC=O,26.177 | |
| OCCC12CC1CC2=O,33.297 | |
| CC1CCOC1C1CN1,33.639 | |
| CC12CC1CC2(C)C#N,34.773 | |
| C1OC2C3CCC1C2O3,26.829 | |
| NC(=[NH2+])CC(CO)=N[O-],35.155 | |
| CCC12NC1CC2=O,29.073 | |
| CC1CC2(C)NC2C1=O,33.669 | |
| O=C1C2CCOC1CO2,27.659 | |
| Cc1c(ocn1)N=CN,31.262 | |
| OCC1=CC(=N)NC1=O,30.351 | |
| CC1(C)C2OC(=O)C12C,34.58 | |
| Cc1c(nc([nH]1)O)OC,33.374 | |
| CC(CO)C1C(C)N1C,40.73 | |
| C1CC11C2C3OC2C13,24.866 | |
| CCC(O)C(O)CC,38.059 | |
| CC1(CC1C#N)C(N)=O,34.168 | |
| N#CC1C=C2CC3C1C23,27.178 | |
| COC1(COC1)CC#C,34.911 | |
| CC1C(O)C1(C)CCO,40.773 | |
| c1c(nc2n1nco2)O,24.237 | |
| C1NC1C1=CNN=C1,24.854 | |
| CC1C2COC(=O)C12N,31.961 | |
| N#CC1=CC2C3OC2C13,25.396 | |
| CC(C)(COC=N)C#N,36.412 | |
| c1nc2[nH]nnn2n1,18.544 | |
| CCN=C1OCC2NC12,31.464 | |
| O=CC1=CC(OC1)C#C,30.097 | |
| CCC1(C)C2CCC12C,39.224 | |
| COCC(C)C#CC,35.579 | |
| CC1=CCC2(CC2O)C1,34.969 | |
| Cc1cc(oc1C=O)C,31.961 | |
| COC(C)C1(CO1)C#C,36.664 | |
| CC(C#N)C(=O)C(N)=N,34.257 | |
| c1cn[nH]c1C2CC2,25.869 | |
| OC12C=CCC1OC2=N,29.272 | |
| C#Cc1cnncn1,22.691 | |
| CCC(=O)NC(=N)C=O,33.553 | |
| c1[nH]c2c(n1)CC(=O)N2,26.659 | |
| CCC#CC(O)C(C)=O,37.342 | |
| C#CCNC(=O)C#C,30.004 | |
| Cc1cccc(c1F)F,29.09 | |
| CNc1nc(co1)O,27.502 | |
| C1CC1(CO)NC=O,31.143 | |
| CCn1c(cnn1)O,27.407 | |
| CC1=CC(=N)N=C(O)O1,29.219 | |
| CCC(O)C1COCO1,34.558 | |
| CC1=CCC2CCC12O,34.318 | |
| C1C=CC2CCCCC12,31.804 | |
| CC1=CC2OCC2C1=O,29.269 | |
| N#CC1=CC2CC2CC1,29.709 | |
| O=C1C2CC3C1CCN23,26.72 | |
| N=C1CN=CN1,18.459 | |
| CC#CC(CO)C1CC1,37.634 | |
| CC1(OC1C=O)C1CN1,32.689 | |
| CC1=C(N)C(=N)N=NO1,31.125 | |
| OC12CC3C4C(OC13)C24,26.602 | |
| C#Cc1nc(co1)N,26.116 | |
| OCC1CC(=O)OC=N1,29.405 | |
| CC(=O)C1(CC1)OC=N,34.18 | |
| C#CC1=CC2CC3C2C13,28.919 | |
| c1c(cc(cc1O)F)N,30.793 | |
| COc1coc(c1N)N,33.88 | |
| CC1C=CC2=C1C=CN2,29.936 | |
| N=COC(=O)CC#C,28.495 | |
| O=CC12OC1C=CC2=O,26.804 | |
| CN1CCC(C)(O)C1=O,35.111 | |
| OC1CC1C1CCC1O,35.42 | |
| CC(=NO)C1(C)CCO1,36.43 | |
| OC1C2C3CC1(C#C)N23,30.098 | |
| CC1(OC1CO)C#N,30.092 | |
| OC(C=O)C1=CNN=C1,28.829 | |
| CC1(CO1)C1=NC=CN1,30.081 | |
| C(C#N)Nc1nnon1,26.374 | |
| CC12OCC(CO1)C2=O,29.359 | |
| CN=C1NN=CC=C1,26.136 | |
| COCc1cc[nH]n1,27.284 | |
| OC12C3CC(C13)C21CO1,29.335 | |
| CCC(=O)CC(O)C#C,37.8 | |
| OC1C2NC(=N)C(=O)C12,29.147 | |
| CN=C1CCC(C)O1,30.732 | |
| OCC1(CC1O)C1CN1,34.92 | |
| CC12COC(CC=C1)O2,30.114 | |
| CC1C(C)C11COC1=N,34.357 | |
| N=C1OC=C(C=C1)C#N,26.693 | |
| CCOC1CCOC1=O,32.292 | |
| CCOCC(OC)C#N,36.79 | |
| Cc1c([nH]nc1OC)C,34.931 | |
| CC[NH2+]C(CO)C([O-])=O,35.847 | |
| CCCCC12CC1CO2,35.965 | |
| CC1CC2C1OCC2O,33.262 | |
| OCC1(CC1)C1CN1C,36.844 | |
| CC#CC12OC1C1OC21,29.842 | |
| Cc1cnoc1CO,27.571 | |
| CC12C=CC3C(N13)C2=O,28.379 | |
| C#Cc1c([nH]cn1)O,26.277 | |
| CCC(=O)NC(=O)N,31.609 | |
| CCC1C2C3CC3(C)C12,35.496 | |
| N#CC1C2CCC1N2,24.918 | |
| CC12CC1(CO)CC=C2,34.991 | |
| COC1CCC=CCC1,35.376 | |
| Cn1c(ncn1)CC#C,30.49 | |
| CC1(CC#C)OCC1O,36.418 | |
| OC12CN(CC1)C2C=O,30.794 | |
| NC1=C(O)OC(=N)C=N1,30.375 | |
| N#CC12CC3C(CN13)C2,26.912 | |
| CC1C(=O)NC11COC1,31.729 | |
| Cc1c(non1)OC=O,27.611 | |
| c1cc(=O)[nH]cc1CO,29.935 | |
| CC(C=O)(C#N)N1CC1,33.518 | |
| CC1COC2CC2CO1,32.879 | |
| CC(=O)NC(=O)C1CC1,33.591 | |
| Cc1cccc(n1)C#C,30.512 | |
| O=COC1CC(C1)C#N,30.114 | |
| OCC1=CC(O)C(=O)C1,32.581 | |
| C#CC1N=COC2CC12,29.241 | |
| OC1C2C=CC3C2C13O,29.986 | |
| CC(O)C1(CO)COC1,37.232 | |
| C1Oc2c([nH]nc2O)O1,26.579 | |
| CC1(O)C(N)C1(N)C#N,37.604 | |
| CCc1c(cncn1)C,31.869 | |
| C#CCN1C2C3CC3C12,31.792 | |
| Cn1ccc(c1C#N)N,31.816 | |
| C#Cc1c([nH]nc1O)N,32.18 | |
| N=C1OCC=CNC1=O,28.548 | |
| CC1C2C3N1C2C31CO1,29.417 | |
| CC#Cc1ncon1,24.26 | |
| OC12CCC3C(C=C1)C23,30.014 | |
| N=C1OC23CNC2C1C3,27.6 | |
| CC(=O)C1CN1CC=O,33.802 | |
| c1cncc(=O)cc1N,29.361 | |
| COC(=N)OCCCO,36.645 | |
| CC1=CCNC=CC1=O,32.0 | |
| CC(CO)CC=O,29.951 | |
| c1cc(oc1)CCCO,32.666 | |
| CC1OC1(C)COC=O,35.281 | |
| CCC1CC2(O)CCC12,36.544 | |
| CC1C(C)C11CC(C)O1,37.839 | |
| OCC12COC(=N)C1O2,29.665 | |
| OC1CC2C3OC3C2=C1,28.789 | |
| CC12C3C4N1C4(C)C23,28.107 | |
| COC1CNC1CC#N,33.383 | |
| C1C2C3COCOC1C23,28.044 | |
| CCCC1CC2(O)CC12,37.17 | |
| C1C2OCCOC1C=C2,28.649 | |
| CC12C3C4N=C(OC14)N23,27.112 | |
| CC12CC3C1N3C2CO,32.587 | |
| CCC12C3CN1CC23C,34.346 | |
| Cc1ccc(o1)OC,28.692 | |
| OC1CC=CC=CC=C1,31.9 | |
| CC1C2CC3OC3CC12,31.717 | |
| CC1=CC(CC=O)CC1,34.556 | |
| CC12OC1C(=O)NC=C2,29.672 | |
| OCC1OCC=CC1O,33.086 | |
| N=C1OC=C(N=C1)C#N,25.785 | |
| OC1C2OCOC(=O)C12,27.812 | |
| CC(OC=O)C1CC1C,36.53 | |
| C1NC2=C(C=C1)N=NO2,28.082 | |
| CC1CC2CC(C=O)C12,33.093 | |
| C1OC2C=CC=CCC12,29.236 | |
| CCNc1cn[nH]c1N,34.061 | |
| CC1=CCc2c1c[nH]n2,28.954 | |
| CCC1OCC2(C)NC12,35.088 | |
| C1C2CC1C1=NC=NN21,24.095 | |
| C1C2C1C1OC2C11CO1,27.25 | |
| OC12COC1CC2C=O,30.934 | |
| c1c(nc2n1C=CC2)N,28.556 | |
| N=C1CC2(CC2C=O)O1,30.168 | |
| CN1C2CC(CC=O)C12,33.151 | |
| CNC1(CC#N)CC1O,35.364 | |
| CC1(C)OC(=N)C11CC1,35.148 | |
| CC(O)C(=O)OCC=O,34.37 | |
| CCC(C)N1C=NN=N1,32.078 | |
| N=C1NC2CC1OC2=O,26.115 | |
| CCC1(CN1)C1CCO1,34.811 | |
| NC12C3NC(C13)C2C#N,29.549 | |
| CCC(C#N)C1(C)CC1,37.756 | |
| O=C1CC23CC(C2)C3N1,27.899 | |
| CC1=CCCOCOC1,33.427 | |
| OC(C#N)C1=NNC=C1,28.475 | |
| CC1=C(C)C(NC1)C#N,34.106 | |
| CC(O)C1(O)CCC1O,37.527 | |
| CC(=O)NC(=N)OC,30.88 | |
| C1C2CN1C1=CC=NN21,24.486 | |
| CC#CC12CC1C1OC21,31.331 | |
| NC1C2NC2C=C1C#N,29.438 | |
| OC1CCN2C(C#N)C12,30.147 | |
| CC12CC3OC(C)(C1)C23,33.075 | |
| CC#CC12C3C4C1N4C23,28.943 | |
| CC12CC1N1N=CC=C21,28.079 | |
| c1c[nH]c(c(c1=O)N)O,29.937 | |
| CC12C3CC(C13)C2CO,33.559 | |
| CCC1(CCCN1)C#N,34.732 | |
| O=C1OC2C1C21CCO1,27.146 | |
| CC1CCC2(O)CC2C1,35.942 | |
| CC(C)OC(C)(C)C#N,40.637 | |
| OCC1C2CC2C2CN12,31.369 | |
| C(C1CC2CC12)N1CC1,32.787 | |
| CC1C(=O)C2OC12C#N,29.269 | |
| CCC1(CC1O)C#N,31.708 | |
| O=C1OC23CNC2C1C3,26.632 | |
| CC(C)(CC1CCC1)O,40.324 | |
| C1C2C1C1C2CC11CO1,29.354 | |
| ON=C1C2CC(O)C1O2,30.286 | |
| CC1=NC=C(F)C(=N)N1,29.13 | |
| CC12CC3C(C13)C(O)C2,32.658 | |
| CC1(CO)CC(C1)C#N,35.498 | |
| CCn1ccc(c1N)O,35.69 | |
| C1CCC2=C(C1)CCC2,32.385 | |
| CC1(O)CCCC1=NO,36.0 | |
| CC(C)C1CCC(=N)O1,35.463 | |
| OC(C#N)C1OCC=C1,30.153 | |
| N=COCC(=O)CC#C,33.717 | |
| OCC1CC2(CO2)C1,30.024 | |
| CC1=C(F)C=NNC1=N,29.409 | |
| C1C2C3OC4CN2C1C34,24.5 | |
| CC(=O)CC(C)(O)C#N,36.152 | |
| C1CC1C12CC(CC1)O2,31.196 | |
| CC(C)(C=O)NCC#N,36.806 | |
| C1C2C3C4C=CC2C1C34,26.133 | |
| CC1C2C3N1C2C31CN1,30.182 | |
| C1C(=C(CO1)C#N)C=O,28.2 | |
| OC1CC2OC(C#N)C12,29.208 | |
| CC1(O)CC1C1CO1,31.408 | |
| OC1CN(CC#N)C1=N,31.667 | |
| CCC1=CC(C)OCC1,36.286 | |
| CC1CC2(CO2)C11CO1,32.541 | |
| CC12CC(O)C1C(=O)O2,31.388 | |
| Cc1c(nccc1F)C,30.99 | |
| CC1NC1C(=O)C(N)=N,34.52 | |
| O=C1CCC1C#N,22.635 | |
| CC1CC2C3C4C1C4N23,29.408 | |
| O=C1C2CC(O2)C2CN12,26.191 | |
| COC(CC#N)C(C)C,39.153 | |
| C1CC11COCC11CO1,30.793 | |
| C#CC12CN1CC=C2,26.813 | |
| CC(CN1CC1)NC=O,35.452 | |
| C1OC2CN=C3OC1C23,25.08 | |
| CC12C3CC(CC1=O)N23,29.593 | |
| NC(C#C)C1=CON=N1,29.795 | |
| C1C2C3C4C5C(C3N45)N12,24.232 | |
| CN=C(C(=O)N)OC=O,33.209 | |
| CCN1C(=N)OC=C1O,32.945 | |
| OC1CCC(=O)C11CN1,31.754 | |
| CC1C=C2COC2C1O,32.133 | |
| CC1COC(C#N)C1=O,30.518 | |
| Cc1c(cco1)CC#N,30.376 | |
| CN1CCOC(=O)C=C1,30.944 | |
| O=CC1CCOC1=O,25.07 | |
| OCC1OC2COCC12,30.189 | |
| c1cn2c(n1)[nH]c(n2)N,26.79 | |
| O=C1C2CC3C2N3C1=O,25.352 | |
| CC12NC1CC2CC#N,32.782 | |
| Cc1c(c(no1)N)OC,33.177 | |
| CCC1(O)C2CC(O)C12,36.587 | |
| CC1N=C2NC3(C)C1C23,32.065 | |
| NC(C#N)C1C(O)C1O,34.22 | |
| CCC(=O)NC(=NC)C,38.405 | |
| CCCC12CC1C(=O)N2,33.776 | |
| CNC1=NCC(N1)C#N,31.491 | |
| CC(C)(O)C1NC1C#C,38.002 | |
| OC1=CNC(=C1)C1CO1,30.432 | |
| CCC(=NO)C#CC#C,35.445 | |
| OC(C=O)C1(O)CCC1,34.758 | |
| C1CC23CC(CC12)C=C3,29.322 | |
| CCC12CN3C1C2C3C,34.064 | |
| OC1CC2OCC12C#N,29.525 | |
| CNc1cnc(cn1)O,30.203 | |
| CN1C(CC1=O)C#C,29.062 | |
| OCCC1CC(C1)C#N,34.455 | |
| c1cn(ccc1=O)C=O,26.688 | |
| CCn1cncc1CO,32.744 | |
| COc1cccc(c1)O,31.068 | |
| OCC(O)C1=NON=C1,29.503 | |
| C1CC11C2C3C=CC2N13,28.099 | |
| CN=C1OC(C)C1C=O,33.428 | |
| OCC1C(O)C11CCO1,33.587 | |
| OC12CC3N=COC1C23,27.481 | |
| CN1CC1C(O)C1CC1,36.928 | |
| CN=COC1CC1O,31.19 | |
| COC=NC(CO)C#C,36.384 | |
| COCC(OC)C1CN1,36.979 | |
| CC1CC(=O)N2CC12,27.562 | |
| N=COCC1CCO1,28.362 | |
| CC12CC1C(CC#N)C2,33.527 | |
| CC#CC(CO)N1CC1,36.487 | |
| CCc1cc(ccn1)F,29.807 | |
| NC(=O)C1CC(=N)O1,27.403 | |
| CC12NC1C1OCC21C,32.802 | |
| CC1CC1OC=O,26.065 | |
| CC1=CC2CC1COC2,31.047 | |
| Cc1c(c(=O)onn1)F,27.591 | |
| COC(C)C(C)CC=O,40.025 | |
| CC(C)C(=O)C(O)CO,38.575 | |
| c1c(c(c(=O)on1)N)F,27.722 | |
| N=C1COC(=N)N1C=O,27.923 | |
| O=CC1CC=CC11CC1,31.608 | |
| CCC1NC1C#N,26.072 | |
| O=C1CC23CC12N=CO3,25.74 | |
| CNC(=O)COC(=O)N,34.607 | |
| CNc1c(cc(o1)N)O,34.801 | |
| CCC1=C(COCC1)C,36.455 | |
| c1c([nH]nn1)C2(CC2)O,29.271 | |
| N=C1OC2CNC1C=C2,27.376 | |
| c1c(onn1)C2(CC2)O,29.15 | |
| CCn1c(=O)n(nn1)C,31.248 | |
| O=C1C2CC2C2CC12,25.16 | |
| C1C=Cc2c1nc([nH]2)O,27.749 | |
| CC(=O)C12CC(=O)C1O2,30.328 | |
| COCC1(CC1O)OC,37.624 | |
| C1C=C(CO1)CC=O,27.292 | |
| N#CC1OC1(C#N)C#N,27.102 | |
| CC1(CC1)CN(C)C=O,37.168 | |
| OCC(O)C1=NOC=C1,30.38 | |
| O=C1CC2N=COC12,22.746 | |
| NCC1(OC1CO)C#N,34.396 | |
| COC(=O)C1CCN1C,34.402 | |
| O=C1CC2C=CCCN12,28.741 | |
| N=C1NC2(CC2O1)C#N,27.958 | |
| CC12CC3C(C1)C23O,29.221 | |
| CCC1N2CC2C1(C)O,37.174 | |
| N=COC1=NC=CC=C1,27.161 | |
| O=CCCC1COC=N1,30.603 | |
| COCCc1cnoc1,30.989 | |
| CC1=CCCOC1,25.817 | |
| COc1cnc(nc1)O,28.346 | |
| c1cc(nc(c1F)F)F,24.583 | |
| CCC#CC1(C)CCO1,36.705 | |
| CC(=N)OCC(C)(C)O,40.596 | |
| CN=COCC1(CC1)O,35.141 | |
| OC1C2NC=NC12C=O,29.254 | |
| CC(=O)C1(CCO1)C=O,32.717 | |
| CC12COC3C(N1)C23O,31.109 | |
| CC1C(C)C(C)=CC1=O,35.72 | |
| O=C1NCC=CC1C#C,30.71 | |
| C1CC(N1)C1=NOC=N1,26.63 | |
| CC1COC(=N)N1C=O,30.696 | |
| CCC(OCC=O)C#N,34.946 | |
| N#CC12CC(C1)CC=C2,29.228 | |
| O=CC1OC2(CC2)C1=O,29.589 | |
| COC(=NCCO)C#N,34.039 | |
| CC(C1CC1)C(C)=NO,38.557 | |
| CC1OC1CC#CC=O,33.371 | |
| CC12CC3(O)C1C2C3=O,31.452 | |
| O1C2C3C4C=CC13C24,22.041 | |
| CC1=CCC(C1)N1CC1,34.143 | |
| CN1C2C1C(=O)OC2=N,28.175 | |
| CC(C)OCC1CC1O,39.282 | |
| NC(=O)C1C2OC(=O)C12,28.489 | |
| NC(=O)C1C2OC(=N)C12,29.534 | |
| C1C2C3COC1C23,20.641 | |
| CCC(C)C#CC(C)=O,38.937 | |
| CCN1C2C3CC3(O)C12,33.548 | |
| C1CC(C1)(C#CC=O)O,33.187 | |
| ON=C1COC2CC2C1,31.021 | |
| OC12C3OC1C1OC3C21,25.277 | |
| CC1C2CC1OC(=O)O2,28.597 | |
| O=CC12NC1CC21CO1,29.209 | |
| CCN1CC(C1)C#N,29.822 | |
| CN1CC2(C1)CO2,25.42 | |
| CC1=CCC2OC(=N)C12,30.026 | |
| C(#N)c1c(n[nH]n1)C#N,23.923 | |
| CC1C2OCCCC12O,34.397 | |
| C1C(OC=N1)(C#N)C#N,26.665 | |
| CCOC(=O)N1CC1C,35.261 | |
| CC1(C)OCC1OC=O,34.497 | |
| CC12CC3CC(C=C1)C23,30.85 | |
| CC12CC(=O)C1C1OC21,30.109 | |
| CC12OC3C1C1C2C31O,29.599 | |
| C#CC(C1CN1)C1CO1,32.873 | |
| NC1=C(O)C(=N)NC=N1,30.329 | |
| C(C(=N)NC(=N)CO)O,35.403 | |
| CC1C2CC1OC(=O)C2,30.371 | |
| CC1C(CO)C1CC#N,36.135 | |
| C1c2c(non2)N=C1N,26.237 | |
| O=COCC1CC1C#C,32.919 | |
| OC(CC#N)CC1CC1,35.574 | |
| CC1(CC#C)C2COC12,33.955 | |
| OCCC(O)C1COC1,36.127 | |
| CC1=NC2CC(O1)C=C2,28.698 | |
| c1nc([nH]c(=O)n1)C=O,24.926 | |
| OC1CC1C1CC(=N)O1,31.621 | |
| C1OC11CCC11CO1,27.012 | |
| O=CC12NCC1C2C#N,29.145 | |
| CN=C1CC(O)CO1,29.396 | |
| CCC1OC1C1CCO1,33.72 | |
| CC12OC1C(O)C21CC1,33.354 | |
| C1CN1c2n[nH]nn2,22.639 | |
| CC1OC(C(C)=O)C1=O,33.256 | |
| CC(=O)NC(=O)C(=N)N,34.074 | |
| NCC1(CC(=O)O1)C#N,30.902 | |
| CN=C1NC(=N)CO1,27.384 | |
| C1OC2CCOCOC12,29.178 | |
| OC12CC(C1)(C2)C#N,26.956 | |
| Cc1c(c([nH]n1)OC)O,33.721 | |
| c1c(oc(=O)[nH]1)CO,26.099 | |
| C(CO)N=CNC(=O)N,35.602 | |
| OC1C2CCOC1C=C2,29.239 | |
| CC(=NC)OC(=O)C#C,34.588 | |
| CCC#CC1(CC)CO1,37.542 | |
| C1CC11CC2OCCC12,31.088 | |
| CC(CCC=O)C#C,33.402 | |
| COc1cc[nH]c1CO,33.423 | |
| O=CC#CC1(CO1)C=O,29.813 | |
| CC(=NO)C1OC2CC12,32.783 | |
| CC1CN1CC(O)C#C,37.309 | |
| O=CC1CCNC1C#N,30.519 | |
| C#CC1CN(C1)CC#N,32.143 | |
| CCOC1OCC=C1,29.197 | |
| OCC(O)CCC1CO1,36.508 | |
| CC12OCC1CC2C=O,32.004 | |
| CC1(CN=C(O1)CO)C,35.268 | |
| CC12CC(O)(C#N)C1N2,32.786 | |
| CC12C3C4C1N2C(=O)N34,26.484 | |
| CC(C)C12CC3OC1C23,33.368 | |
| OC12CC3CC(CC13)C2,30.328 | |
| O=C1C=CC2COC1O2,25.704 | |
| CCC1C2CC1C2C#C,34.415 | |
| O=CC1OC2=NCCC12,27.699 | |
| COC1OCCC(C)=C1,34.622 | |
| OC12CC(C1)C(=O)C2,26.842 | |
| O=C1CC2CN2CCO1,29.493 | |
| CNC(=O)C1CC1OC,35.91 | |
| COCC1OC2CC12C,35.055 | |
| OC12C3NC1C3C2C#N,27.994 | |
| c1(c(=O)[nH]nc(n1)F)N,26.78 | |
| C1OC23C4CC(C12)C3O4,26.359 | |
| [NH3+]CC(C#N)C([O-])=O,36.4 | |
| CC(C)C(F)(F)F,26.861 | |
| OCC1CCC1=O,25.415 | |
| CC1N=CNC1=O,22.863 | |
| CCC1(C)CCC1(C)C,42.409 | |
| CCCCN(C)C(=O)C,40.41 | |
| CCN1C(C)CNC1=O,34.9 | |
| CCCC#CC(O)C#N,36.102 | |
| CCn1cc(oc1=O)O,31.801 | |
| C(C1C2CC1C2)N1CC1,31.731 | |
| C1OC2C1C1C3NC3C21,26.951 | |
| COCC1C(C)C1CO,38.103 | |
| C#CC1COCC11CN1,31.593 | |
| c1cc([nH]c1CC#N)N,31.506 | |
| CCC1C(C)CC1=O,32.836 | |
| N#CC12COC1C=CC2,27.818 | |
| CCOCC1OCC1=O,33.692 | |
| C1CC11CC2CC2C1,28.584 | |
| COCC(=NCC#N)N,35.113 | |
| O=CC12C3CN1CC23,24.207 | |
| C1CCN=C(NC1)C#N,30.878 | |
| CN1CC2CC(C#N)C12,31.443 | |
| COC1CC2CC12C=O,32.745 | |
| CC1(CC(=O)C(=O)O1)C,32.39 | |
| CCC12C3OC(C13)C2C,33.636 | |
| N=C1OC2=C(O1)C=CO2,24.345 | |
| CC(C)(C)C1C2CC1C2,37.706 | |
| CNC(=NC)C(F)(F)F,34.265 | |
| CC1(CN(C(=O)N1)C)C,35.991 | |
| C(=O)C(C=O)N=CN,29.638 | |
| CCC12CC1C(=O)C2O,34.108 | |
| CCN1C(C)C1CC#C,38.796 | |
| C1CC(C1)N2CCC2=O,31.505 | |
| CC12COC3CN1C23,25.985 | |
| O=CC1CCOC2CC12,30.715 | |
| Cc1cc(cc(n1)C)O,32.884 | |
| CC1OCCC(=O)C1=O,31.293 | |
| CCC12NC3C1N(C)C23,33.413 | |
| CCNc1coc(n1)N,33.545 | |
| N=C1OC2COCC1O2,26.226 | |
| COC=NC12CC1OC2,32.043 | |
| CC1(CC1)C1(CN1)C=O,34.857 | |
| C1C2OC3C4OCC12C34,26.084 | |
| CC1(O)C2CC2C1C#C,35.34 | |
| CCCC(C)(C)CC#N,41.048 | |
| CC(C)C#CC(N)C#N,37.479 | |
| O=CC12CC(C1)C(=O)O2,27.275 | |
| CNC(=O)CCOC,33.697 | |
| CCn1c(ncn1)C#C,30.332 | |
| OCCC1CC1CC#C,37.622 | |
| O=C1NC23CC4C2NC134,25.99 | |
| COC(C=O)C#CC#C,34.046 | |
| NC12CC1(C#N)C1OC21,29.822 | |
| COc1cnc(o1)O,25.62 | |
| CCOc1c(c[nH]n1)N,33.91 | |
| CCC1C2C3CC1C23,28.727 | |
| CC12CN3C4CC1C2C34,28.927 | |
| CC12CCN3C1CC23,27.209 | |
| CC12C3CC1=CC1C3N21,28.156 | |
| CCOCCC(C)O,36.907 | |
| CC1COC1C1CCC1,34.535 | |
| Cc1coc(c1NC)N,35.282 | |
| CN=C(C(=O)C#N)N,29.433 | |
| Cn1ccc(c1)CC#C,33.387 | |
| COc1c(nccn1)F,27.096 | |
| CCC1(C)CC1NC=O,37.84 | |
| CC#CC(=NC)NC=O,35.118 | |
| C1CCC=CC=CCC1,34.475 | |
| CC1CC2(C)CC12C#C,36.946 | |
| C1C2CC3(CC4NC34)C12,30.147 | |
| C1C=C2C3C4C1C2N34,22.241 | |
| c1c(c(nc(=O)[nH]1)O)N,29.228 | |
| C#CC1C2CN3CC1C23,28.983 | |
| OC12CC1C(=O)CC2=O,29.542 | |
| CCC1(C)C(O)CC1O,39.785 | |
| C#Cc1cccnc1O,28.414 | |
| ON=C1CC2(CC2)C1O,33.732 | |
| CC1C2NC3C1(O)C23O,32.959 | |
| COC1CC(C)C1=NO,36.184 | |
| CN1CC1CC1CC1,32.336 | |
| CN=C1OC=CN=C1C,31.29 | |
| NC(C#N)C#CC#N,27.063 | |
| CC#CC12CC1C(C)O2,34.424 | |
| CC1C2C1C(C=O)C2C,34.764 | |
| OC12C3CC1COC2C3,29.944 | |
| CC1NC11CC2(CO2)C1,33.487 | |
| COC1=CNN=NC1=N,29.268 | |
| OC1C(=O)C2CC12O,28.209 | |
| c1(noc(=O)o1)N,19.934 | |
| CN(C)C(C#N)C1CC1,36.488 | |
| c1c(c(ncn1)N)N,25.901 | |
| OC1C=CC2=CNC=C12,28.648 | |
| CC1CC=CNC(=O)O1,31.403 | |
| CC1OC(=O)C1(C)CO,34.89 | |
| C1C2CCCC=CC12,28.613 | |
| CC(N)C1=C(N)N=NO1,33.158 | |
| COC1CCC(C1)C=O,34.087 | |
| COC(CC#C)C=O,31.934 | |
| c1c(c(n[nH]c1=O)F)N,28.441 | |
| CNC(=N)NC(=O)C#C,34.605 | |
| N=C1OCC11CCO1,25.549 | |
| C1C2CC3CCC(O3)C12,29.19 | |
| CC12OC1C1CCC21,27.854 | |
| OCC1(CC[NH2+]1)C([O-])=O,31.665 | |
| CNc1nc(on1)CN,32.17 | |
| c1cnn(c1)CCC#N,28.603 | |
| CNC(=O)C1COC1=N,31.554 | |
| C1C2C3C4C5C(C5N24)N13,23.305 | |
| CN1C=CC(=O)NC1=N,29.819 | |
| OC1C2C1C1(O)CC2C1,31.642 | |
| O=C1C2CC3CN2C13,22.731 | |
| O=C1OCOCC2OC12,26.924 | |
| N#CCC12C3CC1OC23,27.855 | |
| c1n[nH]c(=O)n1C(=O)N,28.017 | |
| Cc1c(nc[nH]1)CC#C,32.498 | |
| CC1(N)C2CNC12C#N,33.532 | |
| CC12CC1OCC21CN1,32.337 | |
| O=C1CNC(CC#N)C1,30.904 | |
| CC1OC2C3OC1C23C,31.086 | |
| CCC1(N)COC1C#N,34.966 | |
| FC1=CNC(=N)N=C1,23.5 | |
| CN1C2C3C4C3C2(O)C14,29.684 | |
| NC12CC3OC1(C#N)C23,28.826 | |
| CC1(CC1)C2(CC2)C#C,36.954 | |
| OC1C2C3C1CC23C#C,31.06 | |
| COC1COC11CCC1,33.565 | |
| CC1CCN(C=O)C1=O,31.592 | |
| CC(C)(CO)N1CC1,35.591 | |
| CC12OC3C4C(C13)C24O,29.573 | |
| COC12CC=CC1C2C,34.435 | |
| C1C(CO1)CC=O,24.457 | |
| CC1=CC(O)COCC1,34.512 | |
| O=CC1CC(C=O)=CN1,29.514 | |
| OC1C2C3C2C1(O)C3O,31.381 | |
| CC1CN(C1C)C(C)=O,37.171 | |
| CCC(C)(OC=N)C=O,37.51 | |
| C1OC2CC1OCOC2,28.313 | |
| CC1CC2CC(=O)OC12,30.418 | |
| CCC1(C)OC1C,31.318 | |
| CC1OC(CC1=O)C=O,31.536 | |
| CC1OC2CC(=O)C12C,33.361 | |
| CC1CC2(CO)OCC12,34.16 | |
| CC1CC(C)(O)CCO1,37.657 | |
| O=C1CC=CC(O1)C#C,29.766 | |
| NC1=CC(=N)OC1CO,32.249 | |
| CC(O)C(C)CCCO,42.73 | |
| CN1C2C3C1C2N3C,28.073 | |
| CC(C)C1C2OCOC12,33.637 | |
| CC(O)C(CO)CCO,41.536 | |
| [O-]C(=O)C(=O)CNC=[NH2+],32.509 | |
| CC12CC1(C)C1CC1C2,35.24 | |
| Cc1cc([nH]c1O)OC,35.394 | |
| OC1CCOC(=O)C1=O,29.206 | |
| CC1OC2C(C#C)C12C,35.014 | |
| C1CC1N=C2COCO2,30.043 | |
| CCNc1ncnnn1,29.227 | |
| NC1=NON=CC1=N,25.062 | |
| CC1C2C3CC1(C#C)N23,31.456 | |
| O=C1N2CC2C11CO1,24.109 | |
| C1C(CO1)(C#CC#N)N,31.054 | |
| OCC12CCC1OC2,28.871 | |
| CC(=O)Cn1ncnn1,28.293 | |
| OCC12C3C4C(CC14)N23,28.239 | |
| CC1=CCC2COC1O2,29.635 | |
| CC(C)C(=NO)C(C)O,40.973 | |
| NC1C(=O)N2CC12C#N,29.421 | |
| CC1C(CNC1=O)C=O,32.221 | |
| CC12OCC3(O)C1OC23,29.997 | |
| CC#CC1OC2CC2O1,31.005 | |
| CC12C3CN1C(C=O)C23,30.395 | |
| C#CCC1CC1C1CO1,33.8 | |
| O=CC12CCCC1N2,26.969 | |
| COC(=O)C(O)C(C)=O,34.901 | |
| CC1OC23CCC12OC3,31.015 | |
| C(C=O)OCC(=O)CO,34.071 | |
| COC1(C=O)C(O)C1O,34.289 | |
| OCC12C3OC1C(O)C23,30.886 | |
| C#CC1CN1,17.704 | |
| CCc1ccnc(=O)[nH]1,30.045 | |
| CC1(O)CC2CC3C2C13,32.78 | |
| NC(C#N)C1NC1CO,34.816 | |
| OCCCC(C=O)C#C,37.156 | |
| O=C1NCC2C(C#N)N12,27.025 | |
| CC1=CCC2C1OC2=O,28.982 | |
| OC1C2(O)CC1(O)C=C2,33.609 | |
| CC1=CC2NC2C1C#N,30.251 | |
| CCCC12CCC1CO2,35.195 | |
| CC1C2C(O)C3CN1C23,31.192 | |
| C#CC12CC3C(C1)C3C2,29.935 | |
| CCC12OCC3C1OC23,30.233 | |
| N=C1C=CNN=C1C#C,28.999 | |
| O=C1NC2CC1C1NC21,26.647 | |
| CC1CC11C=CC2NC12,31.984 | |
| CCOCc1ccno1,31.238 | |
| [NH3+]C(CC1CC1)C([O-])=O,34.8 | |
| CC#CC1(CO)CC1C,38.58 | |
| NC(=O)C1C2CN1C2,26.804 | |
| Cc1nc(=O)cno1,24.119 | |
| C1OC2C3NC22C1OC32,28.525 | |
| CC1CCCCC(=O)O1,33.835 | |
| CC1CC2(OC12)C1CC1,33.681 | |
| COC12CC(C1)CC2=O,31.264 | |
| C1C=CC2C3OC3CN12,27.164 | |
| C1CC23NC2CN2C1C32,27.485 | |
| CC(CC1CO1)C(N)=O,36.372 | |
| CCC1C(=O)CCC1=O,33.258 | |
| CC1=C2C3C(C2O)N3C1,30.888 | |
| OC1C2CC11CCCN21,30.975 | |
| CC(NC=O)C(C)C#N,36.119 | |
| CCC12CC1CC(=O)O2,31.967 | |
| C#CC1=CCC=CC=C1,31.096 | |
| CC1OC(=N)C1CC#N,31.861 | |
| O=C1CCC=C1C1CO1,29.464 | |
| CC(CC#C)C(C)C#C,40.153 | |
| CC(C)([NH3+])C(N)C([O-])=O,38.385 | |
| c1noc(=O)c(=O)o1,21.187 | |
| C1CC2C3OC4C3C1C24,25.711 | |
| NC(=O)CC(C=O)C#C,35.06 | |
| C1CCC(C1)C(=O)N,30.709 | |
| CCC(C)CC1OC1C,40.512 | |
| C(C=O)c1nnon1,22.802 | |
| NC(=O)C(=O)C(O)C#C,33.835 | |
| CC12NC1C(C#N)C2O,31.808 | |
| CC(O)C(CO)C(N)=O,38.757 | |
| COC12CC1(CC2)C=O,33.089 | |
| CCC1CC1C,26.871 | |
| CCC12CC(O)C1O2,30.336 | |
| OCCCC12CN1CC2,35.282 | |
| Cn1c(c(cn1)N)O,28.483 | |
| CC1CC2CC(O2)C1=O,30.448 | |
| CN1C2CC1(C=C2)C#C,32.262 | |
| c1(c(n[nH]n1)O)C(=N)N,28.853 | |
| C1C2OCC3CC(C3)C12,29.998 | |
| CNC(=O)CCNC=O,35.693 | |
| OCC1C2CC3OC1C23,29.733 | |
| Cc1cc(nn1C)O,29.264 | |
| CC1CCCCC(O)C1,37.828 | |
| O=C1NCC2CC3C2N13,26.935 | |
| CC(O)CC1CC(O)C1,38.733 | |
| CC1=NOC(N)=NC1=N,30.755 | |
| CN1N=CC=C(F)C1=N,28.679 | |
| CC1(CCOC=N1)C,30.447 | |
| CC1C(O)CC1NC=O,34.91 | |
| OCC1=NCC2CC2O1,30.488 | |
| CC(C)(C)C(C#C)C#N,39.047 | |
| Cc1c[nH]nc1C,25.519 | |
| N#CC12NC3C=CC1C23,26.495 | |
| NC1=C(C=O)C2CC1O2,29.553 | |
| c1c(cncc1O)C#N,26.784 | |
| CC1OCC2(O)CC12O,34.632 | |
| CCC(C)(C)N(C)C=O,41.05 | |
| OC1CC=CC1CC#C,33.971 | |
| CC1(C)CC2CC2(O)C1,37.275 | |
| OCC1CC2(O)CC12,30.956 | |
| COC(C#C)(C#N)C#N,32.547 | |
| CCC12CC(C=C1)C2C,35.425 | |
| CNC(C#N)C(N)C#C,36.741 | |
| COC(CO)C#CC,33.978 | |
| NC1C(=N)N2CC12C#N,30.074 | |
| COC(=O)COC(=O)N,33.237 | |
| c1cnc(cn1)CCO,29.573 | |
| CCC1(C#N)C2CCN12,32.688 | |
| O=COC12CC(C1)CC2,30.063 | |
| CC1C=CC2C(O)C12C,35.219 | |
| CC1=CCC=CCC=C1,33.862 | |
| O=CC1=CC2COC1O2,26.069 | |
| OC12CC(C1)(C=O)C2=O,30.252 | |
| COC1CC2C3OC2C13,29.479 | |
| CCC(C)C(=O)CO,34.907 | |
| ON=C(COC=N)C#C,33.331 | |
| CC1CC1(O)CN1CC1,36.927 | |
| CCC1CC(C1)C=O,31.91 | |
| CC(O)CCC(C)CO,42.787 | |
| N=C1NC=NC(=N)C=N1,26.704 | |
| CC1C2C3CC1(C#N)C23,30.248 | |
| CCCCOCC(C)O,41.814 | |
| CC(=O)C(O)CCC#N,35.142 | |
| c1c(onn1)OCC=O,28.16 | |
| C1C=C2CN=C3NC1C23,26.258 | |
| CNCc1c(non1)N,31.455 | |
| CCC1(C)OCC1C#C,37.457 | |
| C1C2N3CC22CC=CC132,27.12 | |
| COCC1OC(C)C1O,36.593 | |
| CC12C3C4C=C1CC2N34,28.451 | |
| CCOCC(CO)OC,39.064 | |
| N#CC12C3C1N1CC2C31,25.078 | |
| OC12CCC1OC(=N)C2,30.931 | |
| CC1CCC2=CNN=C12,30.123 | |
| N#CC12NC1CC21CC1,30.091 | |
| CC1OC2CC1C(=O)O2,28.018 | |
| c1c(nco1)C2COC2,26.624 | |
| C1Cn2c1nc(n2)O,23.011 | |
| OCCN1C2C3OC2C13,30.318 | |
| N=C1OC2C1C=CC2=O,25.899 | |
| [O-]C1=CC=NC=CC1=[NH2+],28.276 | |
| C1C2C3C1N2C31COC1,27.457 | |
| CCC1(C)CC2(C)OC12,38.056 | |
| O=CN1CC2C1C1CN21,27.805 | |
| OC12COC(C1)CCC2,31.899 | |
| OC(C=O)C1=CC=NO1,27.849 | |
| CC1(O)C(=O)COC1=O,31.08 | |
| C#CC12CC(C1)(C2)C#N,30.31 | |
| COC=NCC(=O)OC,34.981 | |
| C#Cc1cc(=O)[nH]nc1,27.538 | |
| OC1CN2CCC12C#N,30.466 | |
| COC(C#C)C#CC,33.074 | |
| O=C1CC2(O1)C1CCC21,28.685 | |
| CC(=O)C#CC(O)C#N,32.996 | |
| CC1CNC(=O)C(C)O1,34.227 | |
| CC12OCC3C(C=C1)C23,29.497 | |
| CC1C2C3(C)NC3C12C,36.612 | |
| CC1(CO1)C#C,22.957 | |
| CCc1c(c(c[nH]1)N)O,35.732 | |
| c1cnc(=O)[nH]c1N,25.395 | |
| CCc1c(nc(o1)N)N,34.522 | |
| CC(CC#N)NCC=O,35.484 | |
| CC1CC2CC2C11CO1,32.745 | |
| CCC12COC3C1NC23,30.574 | |
| C#CC12CC1OC2C#N,29.524 | |
| CC1N(C)C2CC12O,32.343 | |
| COCC(C#N)C(N)=O,34.681 | |
| O=C1C=C2CC3C2N13,22.63 | |
| CCC1CC1(C)CC#N,37.791 | |
| CN=C1OC(N)=CC=N1,31.39 | |
| CCCc1cc(co1)C,35.073 | |
| CC1N2C3C=CC2C13C,32.027 | |
| CCC1COCC1C,32.854 | |
| C1CC11C2OC2C11CO1,29.467 | |
| CC1CN2C=CC=C12,26.739 | |
| CCOc1cc(no1)N,32.31 | |
| CCC1=NCC(=O)CO1,31.976 | |
| C1CC2CCC3C1C23,26.168 | |
| OCC12CC(CC1)O2,28.0 | |
| OCC(=O)C1OC1C#C,32.265 | |
| O=C1C(CC11CN1)C#C,31.33 | |
| CC1(C(N1C=O)(C)C)C,39.678 | |
| CC12OC1C1C3OC1C23,27.706 | |
| O=C1C2CC2CC2CN12,28.633 | |
| CCC(OC)C#C,30.661 | |
| COC1C2NC2C1=O,27.091 | |
| O=CN1CC2CC1CO2,27.926 | |
| CC1=CC(=O)C(C1)(C)C,36.18 | |
| C#Cc1cncc(n1)N,29.36 | |
| O=C1CCOC2CC2N1,29.787 | |
| CCCOCC#CC=O,35.861 | |
| COC1C2C3CC1(C)C23,33.337 | |
| CC(=O)C(O)C#CC#C,34.61 | |
| CC12NC1C1COCC21,30.654 | |
| CNc1ncc(=O)[nH]n1,29.432 | |
| c1c(nno1)C2(CC2)O,28.885 | |
| N#CCCC12CC(C1)C2,31.758 | |
| C#CCn1c(=O)[nH]nn1,28.16 | |
| COC1C2C3CC3C12O,33.385 | |
| CC1(CC(C1)N2CC2)C,37.442 | |
| NC1(COC1=N)C1CO1,31.371 | |
| N#CC12C3CC1CCN23,27.521 | |
| C1NC1C12CC1OC=N2,28.187 | |
| CC1CNC1(C)C#N,31.336 | |
| CC1=C2CC3C2C3(O)C1,32.188 | |
| CC12OC3CC1N1C3C21,26.971 | |
| Cn1ncc(n1)N2CC2,29.147 | |
| CCC1OC2CC1C=C2,31.533 | |
| CCN=C1C=CON=N1,36.339 | |
| CN1CC(=CC1=O)CO,32.978 | |
| CC1(O)C2NC2C1=O,28.743 | |
| CC#CC1CC1C1CC1,35.901 | |
| CC1N2CC2CC1(C)O,36.104 | |
| CCC1CN1CC#C,33.077 | |
| N=C1OCCC2CCC12,30.339 | |
| CCC(O)C(O)C(C)C,43.442 | |
| CC1=CCCC11CC1O,34.94 | |
| C1OC2C3OCC12C=C3,26.42 | |
| O=C1CC23OC4C2NC134,26.16 | |
| CC1C2CC1(C#N)C2C,33.679 | |
| CC1(CC(=O)C1)C2CC2,35.051 | |
| c1cc2c(nc1)COC2,25.698 | |
| CC1C2CC1C2=O,23.78 | |
| COC1(CCOC1)C#N,32.32 | |
| C1C2OC3C4NC13C4O2,27.013 | |
| C1CC1C1C2COC12,27.397 | |
| CC(=NO)C1COC=N1,31.484 | |
| CC1C2C(O)C2CC1O,33.96 | |
| CC12CC1C1C3CN1C23,29.424 | |
| OCC1COCC1=NO,32.601 | |
| CCCNC(=O)OC=N,35.24 | |
| CC1(CN1)C1(CO1)C=O,33.131 | |
| CCC(C)(O)C(=O)NC,40.452 | |
| c1c2c(no1)CN=CO2,23.741 | |
| CC1(COC1)OCC=O,34.043 | |
| Cc1c(c(=O)[nH]cn1)N,30.752 | |
| CC1CC2CCC1C2=O,31.561 | |
| CC(C)(C)OC(C)(C)C,45.934 | |
| CC1(CNC(=O)C1=O)C,33.269 | |
| CC1=CC(=O)C(=O)C1O,30.827 | |
| CCC1C2OC=NC12C,33.125 | |
| CC(=O)C(CC=O)C#C,35.497 | |
| CC12CC1C(CC=O)O2,33.132 | |
| N#CCC#CC1CCO1,30.788 | |
| CC(O)CC1CCC1,34.322 | |
| C1C(=CC(=O)C1=O)CO,30.298 | |
| CCC12CCOCC1O2,33.203 | |
| Cn1cc(cc1C#N)N,31.91 | |
| CCC(=O)c1ccco1,30.668 | |
| CC1(C)OC2CC1C=C2,32.822 | |
| CC12CC1C=CC2C#C,33.354 | |
| N#CC12CC1C1(CC1)C2,30.807 | |
| c1cncc(=O)nc1N,28.415 | |
| CCC1N2CC1(O)C2C,36.483 | |
| CC(C)C(C)(O)C1CC1,41.942 | |
| CC12OC1C(=NO)C2O,32.57 | |
| CC12C3CC1(O)C(=O)N23,30.325 | |
| C1CC12CCOC2=O,26.06 | |
| CC12OC3=NCC1C23,26.026 | |
| OCCN1C=COC1=N,31.608 | |
| Cc1c(n(nn1)C)C=O,30.438 | |
| CN1C(CO)C1CCO,38.686 | |
| CCNc1cc([nH]c1)C,36.552 | |
| CC(C)N1CC1CCO,40.057 | |
| O=C1N2CC3C2C13C#N,25.586 | |
| CC12NC1C1OC21CO,32.528 | |
| CC1C=CC(O)C2CN12,33.252 | |
| N=C1CC2COC2CO1,28.553 | |
| OC1C=C2C3C4C1C2N34,26.629 | |
| CN1C(=N)N=CN=C1O,28.345 | |
| Cc1cn(cc1C#N)C,32.07 | |
| Cc1coc(n1)C2CC2,30.712 | |
| CC12CC3C(O1)C23O,27.881 | |
| CC1OC11CCCC1C,36.022 | |
| CCc1cn(cn1)C=O,30.458 | |
| N=C1C=C(ON=N1)C#C,28.391 | |
| N#CC12CC1N1CC2C1,27.334 | |
| CC1(CO)C2NC2C1=O,32.821 | |
| OC12CC3C1C1CC2N31,27.424 | |
| Cc1cc(on1)C(=N)N,31.516 | |
| CC1CC=CC1(C)O,33.223 | |
| N#CC12CC1N1CCC21,28.336 | |
| CCC(C(C)O)C(C)O,43.391 | |
| CC12CC1C1(CO)CC21,35.087 | |
| O=C1CC2C3CC3N12,24.141 | |
| O=CC12CC(N1)C21CN1,29.581 | |
| OCC#CC1(CO)CN1,35.214 | |
| CC(CC1C[NH2+]1)C([O-])=O,33.982 | |
| CCC1(C)CC2C1N2C,38.031 | |
| CN1CC2(O)C3NC3C12,32.141 | |
| CN1N=NC=NC1=N,24.087 | |
| N=CN1C(=O)CCC1=O,28.641 | |
| CC1(CO)C2CCC1O2,33.774 | |
| c1c(c(=O)[nH]nc1O)N,29.614 | |
| OCC1N=COC11CC1,30.889 | |
| CN=c1occ(o1)C#N,27.982 | |
| CCOC1=NCC2NC12,31.337 | |
| C#Cc1cc(=O)[nH]cn1,27.334 | |
| CC1=NCC(=N)N1C=O,30.074 | |
| CC12CC1C(C2)=NO,29.969 | |
| CC(CC#CC#C)C#C,36.732 | |
| CCC(C#C)C(C)C#N,38.093 | |
| c1c2n(cn1)C=CCC2,26.777 | |
| CC1CCCC1(C)C#C,38.19 | |
| COC(C)C(C=O)C#N,35.453 | |
| c1c(=O)nc(on1)C#N,24.27 | |
| C#CC12C3C4CC1C4N23,27.201 | |
| CC1CN1C(=O)CO,30.605 | |
| CCc1cnc(o1)NC,33.533 | |
| C1C=C2CC=CC3C1C23,27.975 | |
| OCCC(O)(C#C)C#N,36.4 | |
| CCOc1[nH]c(cn1)C,33.719 | |
| CNC(C#N)C1NC1C,36.0 | |
| COC1C(OC)C1(C)O,38.78 | |
| CC(O)CCOC(C)C,42.597 | |
| N#CC1N=C2NC3C1C23,26.101 | |
| Cc1c(nnn1C)C#C,31.897 | |
| OCC#CC12CN(C1)C2,31.546 | |
| CC1OCCCC1CO,36.387 | |
| O=C1C2C3OC4C3N2C14,23.223 | |
| O=C1OC(C#C)C2NC12,27.97 | |
| OCCCCC(O)C#C,39.528 | |
| c1c(cn(c1O)C=O)N,31.502 | |
| CC(CC(N)=O)OC=N,36.603 | |
| CCCc1[nH]ccn1,29.152 | |
| CC1C2CC2C1CC#N,33.192 | |
| OC1CC11OCC1O,29.183 | |
| Cn1c2c[nH]cc2nn1,27.158 | |
| O=C1OC2OC1C=C2,21.118 | |
| CC1C2CC(=O)C(=O)C12,30.468 | |
| CC(O)C1C2C3OC2C13,31.733 | |
| C#CC12OC3CCC1C23,29.185 | |
| OCC1OC(=O)C1O,27.947 | |
| NC(=[NH2+])C1=CC(=O)N[CH-]1,33.331 | |
| C1CC(=NO)C1,21.872 | |
| CCNCC(O)C#N,32.352 | |
| N#CC1CC2CC=CC12,28.963 | |
| CC1OC11CCC1(C)C,38.132 | |
| OCC1CC=CC=CC1,33.978 | |
| OC1CC2C3OC1C23O,29.61 | |
| CC(=O)CCC=O,27.576 | |
| CC1C=CCC1C1CC1,34.875 | |
| CC12CC3CC3(O)C1O2,32.527 | |
| CC1NC(=O)C2OCC12,30.021 | |
| c1c(coc1CC#N)N,30.264 | |
| CC1=C(CCC1)CO,32.406 | |
| OCCC12COCC1N2,32.661 | |
| C#CC#Cc1cnno1,26.464 | |
| COCC(O)CNC=O,36.485 | |
| CCC1OC(C=C1)=NC,34.002 | |
| Cc1c(cco1)N,25.193 | |
| CC(C)C1(CC1C)C=O,39.154 | |
| CC1CCC11CN2CC12,33.245 | |
| COC1CC1(C#N)C#N,31.634 | |
| OCC(C=O)C(O)C=O,34.506 | |
| CC1OC1C(O)CO,32.506 | |
| COCCC(C#C)C#N,35.654 | |
| CC(O)C1(C)COCO1,35.801 | |
| OC1CNC1C#CC=O,31.718 | |
| OC1C2C3N2C2C1C32O,28.5 | |
| CC(=O)C1CC2(C)CC12,35.296 | |
| CN=C1OC(F)=CC=N1,28.313 | |
| N#CC12CC1NC2,22.294 | |
| O=C[CH-]C(=O)C1CC[NH2+]1,31.433 | |
| CC1CC(C)(C1)C=O,33.052 | |
| CCC1C2CC1(O2)C=O,32.787 | |
| CC1(COCOC1)C=O,32.432 | |
| CC1(CC2CN12)C=O,28.758 | |
| CC(C)C(O)C#CC=O,37.566 | |
| O=C1CC2CC2NC=C1,30.149 | |
| Cc1c2c(no1)C=CC2,27.793 | |
| OC12COC34CN(C13)C24,27.153 | |
| COC(C)C(C=O)C#C,37.466 | |
| CCN(C)C(C)C#N,34.642 | |
| CN1C=C2COC2C1=O,28.563 | |
| CN=C1C(=O)CCN1C,33.658 | |
| CC12CC1C1C(O)C21C,35.904 | |
| O1N=CC2=C1ON=N2,21.191 | |
| C1C2OC1C1=C2COC1,26.393 | |
| NC1=NCC23CCC12O3,29.374 | |
| CC12COCC1N1CC21,30.711 | |
| COC12CC1C=CC2C,34.442 | |
| CC12OC1CC2(C)C#N,33.413 | |
| OCCC(O)C#CC#C,36.971 | |
| N#CC#CCC1CO1,26.563 | |
| CC(C#C)C1=NC=CO1,30.766 | |
| CCOC12CNC1C2O,34.356 | |
| OC12C3CC1CCC23,27.194 | |
| CC1CC2=CC(=O)CC12,31.096 | |
| CC1(O)CC(C1)=NO,32.203 | |
| CN(C=O)c1cnno1,28.593 | |
| CC(C)CC(C)C(C)=O,42.279 | |
| OCCC(CO)OC=O,36.105 | |
| CC1(C)OC(=N)C1N,32.55 | |
| CCC1(CC(C)=O)CO1,36.947 | |
| CN=C(C(=O)N)NC=O,32.813 | |
| CC#Cc1cc[nH]c1,27.981 | |
| CCC(C)(CC#N)C#N,36.476 | |
| CC1N=C(C)OC2CC12,33.046 | |
| OCC1(CO1)C1COC1,32.188 | |
| CC1CC1CCC(C)=O,38.605 | |
| O=CN1C=CCC1C#C,30.618 | |
| CCC1(C)C2NC2C1=O,34.67 | |
| CCN1C2C1C1CC2O1,30.64 | |
| C1C2C3C1CN23,17.203 | |
| O=CC1=CC(=O)C2OC12,26.368 | |
| c1nc(c(o1)C#N)C=O,24.807 | |
| CN(C=O)C(CN)C#N,35.156 | |
| NC(C#N)C1(N)COC1,34.072 | |
| NC(=O)CC(O)CO,33.095 | |
| CC1=CNC2=C1N=NO2,29.652 | |
| OC1(CNC1C#N)C#C,32.358 | |
| C1C2CCOC3CC12C3,30.493 | |
| CC(=O)C1(C)CNC1=O,34.251 | |
| COC12CC1C(=N)OC2,31.201 | |
| CC(=O)CC(=O)C1CC1,34.57 | |
| CC1C2C1C1(CN1)C2=O,31.403 | |
| C1CC(C1)OCCC=O,34.457 | |
| CC12CN1CC(O)CC2,35.11 | |
| C(=O)(C(=O)NC(=N)N)N,33.032 | |
| CC12OC1(C)C1OCC21,32.105 | |
| c1c(nc(o1)C(=N)N)N,31.039 | |
| COC(C#C)C1CCC1,36.285 | |
| OC12CN(C1)C(C2)C#C,31.836 | |
| O=C1NC=NC1CC#C,30.015 | |
| COC(=O)C(O)CC=O,34.229 | |
| CCCC1CN1C(C)=O,37.383 | |
| CC12CC3OC(C1)C3C2,29.934 | |
| CN1CC2C(O)C(=O)C12,31.769 | |
| N=C1CC2NC2C(=O)O1,27.292 | |
| O=CC1OC1(C=O)C#N,28.909 | |
| C(C#N)OCC(=O)C#N,30.108 | |
| CC(C)OCC(=O)C,35.451 | |
| c1coc(=O)nc1C#N,24.968 | |
| O=CC1OCC2OCC12,28.075 | |
| c1nc(c(o1)CCO)O,31.066 | |
| COC(C)C1(O)CC1C,40.36 | |
| OC1CC1(O)C#CC#N,32.29 | |
| CC#CC12OC1CC2=O,30.822 | |
| CC(COC)COC,36.259 | |
| CC1C2C3OC3C12CO,33.26 | |
| CC(NC1COC1)C=O,34.408 | |
| C1C(=NO)C=C(N1)C#N,29.439 | |
| CN1CCOC2CC12,28.943 | |
| C#CC1C2OCC12C#C,31.48 | |
| CC1C(C=O)N1CC#C,34.737 | |
| CC(C1CN1C)C(N)=O,37.802 | |
| NC1=CN=C(OC=N)O1,28.836 | |
| COC1C(O)CC=C1C,35.761 | |
| CC(C)C1(CC(=O)C1)O,38.19 | |
| CCC1C2CCC=CC12,34.322 | |
| CN1CC2(C)NC2C1=O,32.518 | |
| CN1CC(C#N)C2CC12,31.446 | |
| C1CCC2OC3C(C1)C23,30.072 | |
| COCC1(C)CCC=C1,36.686 | |
| CC(=NO)CNC(=O)N,36.694 | |
| N#CCCC1(CN1)C#N,31.474 | |
| CC1CCOCC1,26.989 | |
| CC(O)C12NC1CC=C2,33.765 | |
| COC1(C)COCC1=O,33.965 | |
| CC(=NC1CCC1)OC,36.335 | |
| COC1C2CCC12C,31.69 | |
| CN(C)C(CO)CC#N,38.342 | |
| CC(=N)N(C=O)C(=O)C,34.099 | |
| O=C1OC2C(OC12)C#N,25.08 | |
| c1cn(cc1N)C(=O)N,31.86 | |
| CC1OC(C=O)C1(C)O,35.936 | |
| OC1C2CN=C3NC1C23,27.559 | |
| CCc1cc[nH]c1C=O,31.724 | |
| CN(C)C12CC1OC2,30.804 | |
| CC([NH3+])CCC([O-])=O,32.438 | |
| OC1CN2CCOCC12,30.512 | |
| CC1CC2OCC2C=C1,31.799 | |
| CC1CC2=C(N1)N=CN2,29.571 | |
| O=CC1(CCOC1)C#N,29.805 | |
| OCC1C2CC2C1CO,35.253 | |
| CC(O)C1(C)C2CC1O2,35.734 | |
| OCC1C2CCC1OC2,31.572 | |
| COC(C#C)C(=O)C#C,34.562 | |
| C(C1CN1)C1=NCCO1,30.487 | |
| CC1(CC2(C)CO2)CO1,36.216 | |
| CC(C)CCCC(=O)C,41.702 | |
| CC(C)CCC1CO1,34.824 | |
| CC1OCC1C(O)CO,36.307 | |
| C1C2CCC12,16.868 | |
| COC1C2CC1C(=N)O2,29.943 | |
| CC1C2C3C(C#N)C2N13,28.908 | |
| C#CCC1(COC1)O,30.129 | |
| CC1(NC=O)C2CC1C2,32.662 | |
| CC1OCC11CCOC1,32.383 | |
| CN1C2CC1(CC2)C=O,32.167 | |
| NC1COC1C#N,23.859 | |
| c1cnc(nc1N)CO,30.422 | |
| NC1=CC(=O)C2(O)CC12,31.675 | |
| COC(C)C(OC)C=O,38.416 | |
| CC#Cc1nc(co1)O,29.797 | |
| CCOC(=O)CN1CC1,34.583 | |
| COC1C=CCCC1O,34.396 | |
| CC12CC1(CC2=O)C#C,33.22 | |
| CC1(CC#C)CC1C=O,36.009 | |
| CC(=O)OC1C2CC1O2,30.188 | |
| OC1C2CNC(=O)C1O2,28.753 | |
| c1c(nc(nc1F)N)O,27.89 | |
| CN1CC11CCC1CO,36.282 | |
| OC1C2(O)CC2C11CO1,32.617 | |
| CCC12COC1(C)C2C,37.894 | |
| c1n[nH]c(=O)n1C2CC2,28.689 | |
| C1OC1C1OCCC=C1,30.558 | |
| C1CC11C2CCC1CC2,31.803 | |
| c1cocc1C=O,20.026 | |
| NC1(C#N)C(O)C1CO,34.104 | |
| CCC1(OC1C)C(N)=O,37.298 | |
| CC12C3CC3N1C2C#C,32.83 | |
| COC1C2C1C(=O)C2O,32.026 | |
| CC1C2C1C(C#C)C2O,34.643 | |
| OCC1CC2(CC2O)C1,36.256 | |
| COC1=NC(C)C2CN12,31.817 | |
| C1CC1C12CC1CO2,27.902 | |
| CCC1OC11CC2CC12,33.639 | |
| CC1NC(C=O)C2OC12,31.341 | |
| CC1COC(=O)C(C)N1,33.953 | |
| CC(=O)[C-]1C[NH2+]CC1=O,32.109 | |
| CC1=CCC(C1)C=O,29.63 | |
| COc1c[nH]nc1OC,32.307 | |
| COc1cocc1CO,32.155 | |
| CC1C(O)C2(O)CN1C2,33.8 | |
| CC12OC1C(CO)C2O,34.312 | |
| CC12OCC3C1CC23O,31.486 | |
| C1CC2COC=NC2C1,29.269 | |
| O=CC1CC1CC1CC1,34.369 | |
| O=C1CCC(O1)C#C,26.337 | |
| CC1(CN1C1CC1)C#N,33.919 | |
| CC12C3CN1C(=O)C23O,30.344 | |
| OC12COC1C(C2)C#N,29.881 | |
| Cc1c(cccc1F)N,31.889 | |
| COC1(CC1)CCC#N,35.534 | |
| COC1C=CCC2NC12,31.999 | |
| NC(=O)C1(CN1)C#N,27.508 | |
| C[NH2+]C1CC1C([O-])=O,29.165 | |
| CC1CC2(CO)CC1C2,35.149 | |
| COC1COC1CC#C,34.579 | |
| OCC1C(O)C(O)C1O,34.419 | |
| CC1C=CC2CC1C2,28.472 | |
| CC1OC(=N)C(C)C1O,35.164 | |
| CC1C=CC2OCC12,27.19 | |
| CCC1C2CC(C=O)C12,33.963 | |
| O=CC1C2CC1(N2)C=O,29.148 | |
| CC1CC2OC2C(C)O1,33.721 | |
| CN(C=O)c1cnoc1,28.556 | |
| CC12CCC1(O)COC2,34.365 | |
| CCC1C2OC1C21CC1,33.536 | |
| CCC1=NON=CC1=N,30.142 | |
| CC12CCOCC1N2,28.873 | |
| OC1CCCC=CC1,30.805 | |
| CC(O)CC1C2CC1C2,35.469 | |
| CC(C)(C)C1OCC1O,39.307 | |
| OC12CC(C1)CCC2,29.39 | |
| OCC(O)CCC#N,32.499 | |
| CC1(O)COCOC1=O,31.473 | |
| CC1OC2C3NC3CC12,30.206 | |
| CC1N2CC1(O)C2C=O,32.694 | |
| Cc1c(nccn1)C=O,28.015 | |
| c1cc(c(nc1)O)O,24.823 | |
| OC1CC(=O)C(O)C=C1,31.465 | |
| Cc1ccc(=O)[nH]c1C,32.351 | |
| OC1C2C3C4CC4C2C13,28.756 | |
| OC1C2(O)CCC12O,30.902 | |
| CC#Cc1cc[nH]c1O,32.625 | |
| C1CN1C(=O)CCO,30.46 | |
| CCn1c(cc(n1)N)O,34.257 | |
| CC1(C)CC2C(C#C)C12,36.231 | |
| OC1C2(O)CCC12C#C,34.372 | |
| CC1(C)CN1C(=N)C#N,34.48 | |
| Cc1cc2c([nH]1)nco2,27.358 | |
| c1c2n(nn1)C=CC2=O,23.048 | |
| COC1(C)CC1C(C)C,41.621 | |
| CC1CCCCOC1,31.987 | |
| OCC1CC(=O)C11CO1,32.074 | |
| CC(=O)C1(CCCC1)O,35.858 | |
| NC1COC2=C1ON=C2,27.096 | |
| CC#CC(C#C)C1CO1,34.692 | |
| COC1(C)CC=CC1=O,33.711 | |
| CC1=C2C3CC3N2C=C1,29.332 | |
| c1c(nco1)CN2CC2,28.336 | |
| CC1C(C)C1C1CN1C,38.66 | |
| CC(=NO)C1CC1O,31.886 | |
| C#CC1(CN2CC12)C#C,32.23 | |
| c1c([nH]nn1)COC=O,27.052 | |
| CC1CNC(=O)NC1C,35.099 | |
| CC(C)C1(O)C2CC1C2,36.773 | |
| CC12CC3(C)N1C2C3=O,31.84 | |
| OCC1CC(CC=O)O1,33.478 | |
| CC(C)C(CO)C(C)=O,40.893 | |
| CC(O)C1CCC1=NO,36.165 | |
| NC(C#N)C#CC#C,29.245 | |
| C1CC(C1)OC2CC2,30.323 | |
| N=C1OCCOC1C#N,28.512 | |
| C1C2C3OC2C2C3N12,20.8 | |
| CC(C)C1CC11COC1,36.461 | |
| C1CC23C=CC4C(C24)C13,27.888 | |
| O=C1OCOC2COC12,26.167 | |
| CC12CC(O1)C2CC=O,32.713 | |
| CN1CC2CC12CC#N,32.739 | |
| CC1(C)CC2CC(=O)N12,33.561 | |
| CC1COC=NC1(C)C,35.906 | |
| C#CC(OCC#N)C#N,31.177 | |
| OC(CC1CO1)C1CO1,33.649 | |
| c1c(c(c(o1)O)N)CO,33.256 | |
| CN1C=CC=CNC1=O,30.552 | |
| OCC1(O)CC=CC1,30.736 | |
| O=CCC(C=O)C#C,29.885 | |
| O1C2C3C1C1OC3OC21,21.9 | |
| CC1(CNC1=O)N1CC1,33.251 | |
| Cc1cc(=O)c(no1)C,31.052 | |
| COC12CCC1C1OC21,31.28 | |
| CC1C2CC(C)COC12,35.06 | |
| CC#CC(C)CC(N)=O,38.988 | |
| Cc1c(n[nH]n1)CC=O,30.066 | |
| COCc1cnoc1N,31.702 | |
| NC1C2CC1(C#N)C2O,32.11 | |
| CC(=O)NCCOC=O,34.511 | |
| C1CC1OCCC=O,30.696 | |
| CC1OCCC(O1)C#N,31.442 | |
| CC#CC12CC3OC1C23,30.215 | |
| CC1CNC(=O)C(=O)C1,31.94 | |
| CNC(=O)NCC=O,31.424 | |
| c1c2ncncn2cn1,22.568 | |
| CC1CC2(CC2C=O)C1,34.65 | |
| N=C1C=C2CCN2C=N1,27.08 | |
| N=C1OCOCC2CN12,28.426 | |
| C1C(=O)NC(=O)CO1,24.287 | |
| C1CC11C2C3C4C2C1N34,26.912 | |
| Cc1c(n(nc1N)C)C,36.499 | |
| C1OC1C12C3CN1CC23,28.083 | |
| CC(C)(C)C(O)CC=O,41.283 | |
| O=C1CN2C(C#C)C12,25.799 | |
| CCC1CC(C)CC1O,38.887 | |
| CC1=NC(=N)OC=C1F,28.778 | |
| CC1COC(C)(CO)O1,36.147 | |
| CC12NC1C1(CN1)C2O,33.246 | |
| COCC(=N)OC(C)C,38.706 | |
| CC12CCC1(CC#N)N2,33.238 | |
| C#CC1=C(CCC1)C=O,31.727 | |
| N#CC1NC2CCC12,26.163 | |
| CC1C=C(C)C(O)C1O,36.452 | |
| c1c(nno1)OC(=O)N,27.188 | |
| O=C1C2NC(C=C2)C1=O,25.738 | |
| OC1(C=O)C2CC1C2=O,29.248 | |
| C1NC1C1=NC=NC=C1,26.656 | |
| C1CCCC2(CC1)CC2,35.468 | |
| Cc1cc(oc1)C(=O)N,31.771 | |
| OCCC1CC2CC12,30.959 | |
| COc1nc(on1)C#N,26.275 | |
| N#CCC1CO1,19.788 | |
| O=C1[CH-]C(=O)C2CC1[NH2+]2,27.486 | |
| O=C1NC2CC1C21CC1,29.277 | |
| CC1C2CC3(C)C2N13,29.252 | |
| CC1C2OC3C2N1C3=N,28.098 | |
| CN(C)C(C#C)CC#N,36.923 | |
| CC(O)C1OCC1=O,29.599 | |
| COC(C)C(C)N1CC1,39.609 | |
| CC1(O)C2C3CN3C12C,35.211 | |
| CCC1(CN=CO1)CC,35.788 | |
| OCC(O)CC1CCC1,37.21 | |
| CCCCC(C)C=O,36.114 | |
| CC1=CC(C)(CC1)C=O,35.72 | |
| CCN1C=NCC1=O,27.341 | |
| O=C1OC2C3CC=C1C23,25.075 | |
| O=CCC1CNC(=O)O1,29.595 | |
| C1CC1(C#N)OCCO,34.045 | |
| CN1CC(=NO)C12CC2,34.301 | |
| CCC1(CC1C=O)OC,37.099 | |
| OC1CC2(CC2)OC1=N,31.587 | |
| CC1(O)C2C3CC1(C)N23,33.939 | |
| CC12CC3(CCCC13)O2,32.383 | |
| CCC12CC(O1)C2(C)C,37.694 | |
| C1C2C3NC3C3(CN3)C12,29.272 | |
| OCC1(O)CC(O)C1O,36.817 | |
| CCn1cc(cn1)OC,32.84 | |
| c1cocc-2ncnc12,22.679 | |
| N=COC(C=O)C#N,27.002 | |
| Cc1cc(cnc1)NC,32.972 | |
| CN(CC=O)C(=O)OC,34.839 | |
| CC1(O)C(N)C1C#N,32.211 | |
| OC1CC2CCC1C2=O,30.411 | |
| CC12CCC3N1C2C3=O,29.57 | |
| c1nc2n(n1)CCCC2,26.95 | |
| CC1=CC2(O)C3CC2C13,31.571 | |
| CC12CC3C1CC23C,30.415 | |
| CCC(O)(C#N)C1CO1,35.165 | |
| OCC(=O)CC1CN1,30.006 | |
| O=CCC1OC1CC#N,31.487 | |
| C1C2C1C1C3C4C2C1N34,25.12 | |
| Cc1cnn(c1)C(=O)C,31.281 | |
| CCC1CCOCC=C1,35.307 | |
| OCC12C3CC1C1C3N21,28.267 | |
| c1c(c(=O)onc1N)F,27.488 | |
| c1c(n(nc1O)C=O)N,29.539 | |
| COCCNC(=O)C#C,35.501 | |
| OCC#CC1CO1,25.335 | |
| CCc1c(cn[nH]1)NC,34.583 | |
| OCC1(CC1C#C)C#N,33.703 | |
| N=C1OC=C(C=C1)C#C,28.923 | |
| CC(CC1CO1)C#N,30.131 | |
| O=C1CC2C3C2N2C3C12,25.867 | |
| CC1C2C(C#C)N2C1=O,31.441 | |
| C1C2OC3=CC=NN3C12,24.792 | |
| COCC(C)N=COC,38.861 | |
| CC1(OC2CNC12)C#N,30.716 | |
| CCC1N=C(C)NC1=N,34.986 | |
| CC1C2OC3C2C3C1O,30.29 | |
| CC(C)(C#C)C#CC=O,36.661 | |
| C1OC2CC3CC12C3,25.057 | |
| c1cc(c(nc1)CO)O,28.962 | |
| CC1=CC(=CCCC1)C,36.172 | |
| N=C1OCCC1C1CO1,29.928 | |
| CN=c1cnccnc1,29.189 | |
| CN(C)C(=O)C(=O)N,31.539 | |
| CC12CC3(C)C1CC23,30.488 | |
| CC1C2CC2(C)C1(C)C,40.085 | |
| CC12C3CCN1CC23O,32.431 | |
| C1C(O1)(C=O)C=O,22.782 | |
| CC12CC(O)(C1)C21CO1,33.472 | |
| CC1CC11C=CC2CC12,32.808 | |
| CN=C1OC2(C)CCC12,33.651 | |
| OCC1CCC2CN2C1,33.818 | |
| CC1(CC(C1)C#N)C#C,34.269 | |
| C(C=O)C#CC(=O)C=O,30.68 | |
| OC(C1CO1)C1CC1O,33.248 | |
| CC1(CC1(O)C#N)C#N,33.1 | |
| C#CCC12C3CC1OC23,29.983 | |
| O=C1CC2CC(=O)C1O2,26.732 | |
| CC1C2CC1(C=O)C2=O,31.031 | |
| C1CC=CCOC=NC1,31.66 | |
| NC1CC1[NH2+]CC([O-])=O,34.138 | |
| C1CC(C1)(C=O)N2CC2,33.045 | |
| CC12COCC1CC2O,32.918 | |
| CC(CC=O)C(C)C#N,36.87 | |
| CCCC1C=CCC1C,37.916 | |
| O=CCC12CC(O1)C2=O,29.349 | |
| C(C#CC(=O)C=O)C#N,29.697 | |
| C1CN(C1)C(=O)C2CC2,32.263 | |
| N=C1OCC2COC1O2,26.378 | |
| CC1C=CC2=C1C=NO2,27.286 | |
| CC1OCC11CC2CC12,32.549 | |
| CC1(C)COC1CC#C,37.346 | |
| CC1OC(=N)CC1O,29.633 | |
| C1C2C=CC3CCC2C13,28.422 | |
| C1CC2OC=NC2C=C1,27.64 | |
| CCC(OCC#C)C#C,37.901 | |
| c1[nH]c2c(n1)NC=NC2,26.232 | |
| CC1(CCO)CCO1,33.101 | |
| CC12CC3C(N=CO1)C23,28.681 | |
| Cc1ncc(n1C)C#C,32.935 | |
| Cn1c2ncnn2nn1,23.897 | |
| CCC1(C)CC(=O)C=C1,35.342 | |
| CC(O)CC1OC1C=O,35.208 | |
| Cc1cc(nc(c1)F)O,29.145 | |
| C1CC2(C1)C1C3CC2C13,30.115 | |
| OC12CC(C1)(C=C2)C#C,32.201 | |
| CC12CCC1(CO)CC2,36.695 | |
| COC1C(C)C1OC=O,34.679 | |
| COCC1NC1C,29.072 | |
| CC1CCC(=O)C1C=O,33.071 | |
| COC1OC(=N)NC1=N,30.61 | |
| CC#CC12COC1C2O,32.585 | |
| CCC1(CCC=C1)C=O,34.645 | |
| CC1OC(=N)C=CC=C1,31.169 | |
| O=C1NN=NC=C1,18.61 | |
| CC(=O)CC1CC1C#C,36.0 | |
| OCC1CC11OCC=C1,32.561 | |
| CC(N)(C#N)C1CC1,32.662 | |
| OC12CC1C1CC2CO1,29.449 | |
| c1c2n(nc1N)CC=C2,28.039 | |
| FC1=NNC(=N)NC1=N,27.953 | |
| Cc1cc(on1)C(=O)N,30.668 | |
| CC12CC3C(C1)C3C2,27.626 | |
| OC1C=CC2NC12C=O,29.343 | |
| O=C1COCC2CN2C1,29.744 | |
| c1(=O)[nH]nn[nH]1,15.761 | |
| C1OC1C1C2CCC1O2,28.993 | |
| CCC(CO)C1CCO1,36.822 | |
| CCC(OC(N)=O)C#C,36.753 | |
| CC1OCC1C#CCO,34.947 | |
| c1nc(c2n1CCO2)N,28.22 | |
| Cc1c[nH]c(c1OC)N,35.888 | |
| c1cn2c(nnc2[nH]1)N,27.159 | |
| COCCC1(O)CC1C,39.65 | |
| COc1cccnc1,25.24 | |
| CC(C)n1c(ccn1)N,34.87 | |
| CC12CN1C1CC2C1,27.25 | |
| COCc1c(nn[nH]1)O,30.57 | |
| C1OC2C=CCC3NC123,28.307 | |
| CCC1CC1C(O)C#N,36.287 | |
| OC1C2CCC(C#C)C12,32.751 | |
| CC1=CC2CCN2C1=O,29.797 | |
| CC1(O)CC2COC2C1,33.451 | |
| C1CC23NC2CCC3O1,29.338 | |
| C1C=CC23CC=CC12O3,27.55 | |
| C1COc2n1nnc2O,26.043 | |
| CC1CC2COC12C#N,31.114 | |
| CC(C)N=C1OC2CC12,33.903 | |
| O=CN1CC(N=C1)C#N,27.396 | |
| CCC1C2C=CCC12C,35.875 | |
| CC1(C)C2CC2C1O,32.868 | |
| C1CC2CC3C1C3C=C2,28.941 | |
| CC1CCCC2OC2C1,34.283 | |
| N=C1NC2C1OC21CC1,29.51 | |
| O=CC12CCC3C1CN23,28.312 | |
| O=C1NC23CC(C2)C13,24.15 | |
| CC1C(N)C2(CN12)C#N,33.191 | |
| CCCN1CC1C1CN1,36.389 | |
| CC1C2CC1C2CC#N,32.391 | |
| CCC1CCC(O1)C=O,34.168 | |
| CCC1(C)C(C)C1O,37.091 | |
| CC12CC3C1C2C3C#N,30.182 | |
| CC1=CCOC1(C)CO,36.328 | |
| C(CC(=O)N)C#CC=O,34.277 | |
| c1coc(n1)C2(CC2)O,29.426 | |
| OC1CC2C1C21CCC1,32.947 | |
| NC(C(N)=[NH2+])C([O-])=O,33.571 | |
| C1C2CC3C4C2C1N34,22.865 | |
| OC1CC2CC2C1O,29.434 | |
| C1OC11CCC2CCC12,31.073 | |
| CC(C)C1(C)CCC1C,42.167 | |
| OCC(NC=O)C1CO1,33.269 | |
| OC1CC2OC2C1C#C,31.001 | |
| CCC1(C)OCC(=N)O1,34.738 | |
| CNc1c(c[nH]n1)C=O,30.667 | |
| CC12COC(CO1)C2O,31.73 | |
| N#CC12CC1C1CC2C1,28.117 | |
| c1c(c(on1)NC=N)N,29.896 | |
| N=C1OCCC1CC#C,32.215 | |
| CC1CC(O)C1CO,33.056 | |
| OCC1=CCOC2CC12,32.077 | |
| O=CCN1C2C3NC3C12,30.01 | |
| CC1=CC2NC1C2=NO,31.047 | |
| NC1=NCC(OC=N)O1,30.294 | |
| CC1=CCNC(=O)NC1,33.258 | |
| c1c2c(on1)COCC2,26.174 | |
| ON=C1C2COC1C2O,30.218 | |
| N=C1C=NOC(=C1)C#C,27.955 | |
| CC1C(C2CCO2)N1C,35.473 | |
| CCC1(CO1)C(C)CO,39.526 | |
| ON=C1CC2(OC12)C#C,30.686 | |
| CC1C2OCC3(C)C2N13,31.808 | |
| CC(=O)C1CCC(O)C1,35.164 | |
| CCc1c[nH]c(n1)C,30.415 | |
| C(=O)C(=N)N(C=O)C=O,29.434 | |
| OC1C=CC2C(C=O)C12,30.389 | |
| CC12CC(C1)C=C2C#N,30.554 | |
| N=C1OCC2CCOC12,28.04 | |
| CCC1CCC(O)C1C,39.126 | |
| Cc1c(n[nH]c1O)C#N,30.089 | |
| O=CNCC1CCOC1,32.418 | |
| c1c2c(n[nH]1)NCC2,24.266 | |
| CC1CCC(C)C11CO1,35.853 | |
| OCC12CC1C(=O)C2O,32.782 | |
| NC(=O)C1(O)CC1C#N,32.749 | |
| N#CC1C2CC=CC1N2,28.099 | |
| CC(=NO)C1=CCOC1,32.869 | |
| CC1(O)C(OC1=N)C#N,31.874 | |
| CC1CCC2NC12C#N,31.805 | |
| CC#CC1C2CN=CN12,30.24 | |
| N=C1OC2CCOC12,24.099 | |
| CC12CCN1CC2=O,28.327 | |
| CCC(CO)C(O)CO,40.854 | |
| CC12C3CN(C13)C21CC1,31.582 | |
| CC(=O)OC=NCC=O,32.933 | |
| O=CC12CC1CC1CN21,29.483 | |
| OC1CC11CCCO1,29.136 | |
| OC1C2OCC3CC3C12,30.191 | |
| OC1C=CC2C1N2C=O,29.143 | |
| CCC1OC1C#C,27.391 | |
| CC1COCC2NC12,28.602 | |
| CC12OC3C1C(C#N)C23,28.915 | |
| C1OC1C12OC1C1NC21,28.172 | |
| C#CC1OC2CC2C=C1,30.601 | |
| CC(C)CCCCOC,42.86 | |
| CCC(C)CO,28.743 | |
| N#CC1OC2OC1C=C2,25.479 | |
| N#CC12CC1C1(CN1)C2,29.863 | |
| CCC(C)(C)C(O)C#N,40.534 | |
| CC1=CC(=O)NC(=N)N1,30.645 | |
| CC([NH3+])C1NC1C([O-])=O,33.962 | |
| N#CC12OC(C=C1)C=C2,26.529 | |
| O=CNC1C2C3OC2C13,27.739 | |
| CC(C)C1(C)CCC=C1,39.025 | |
| CC1=CON=C(C)C1=N,31.56 | |
| CC(=O)C1NC1C#N,27.952 | |
| CC1OC1(C=O)C1CN1,32.896 | |
| CC1=CNC(=O)C=CC1,31.621 | |
| C1C2C1C13CN4C1C2C34,25.888 | |
| OCC12CC3C(C1)C3C2,31.251 | |
| CC1COC1=NCC#N,31.584 | |
| CCCOC1C2CC1C2,34.477 | |
| O=C1C2CC3C2COC13,26.038 | |
| CC12CC3OC(C1)C23,26.725 | |
| c1c(onc1N)C#N,24.106 | |
| C1N2CC3=CCCCC123,30.0 | |
| C[NH2+]CCC#CC([O-])=O,34.324 | |
| OC12C3C1C1CC3C2C1,28.042 | |
| CC(C1CC1)C1CO1,31.799 | |
| CN=c1cnoc(=O)o1,27.518 | |
| CC1CCOC(O1)C#N,31.435 | |
| [NH3+]C(CCO)C([O-])=O,31.076 | |
| C(C#N)C(=O)C#CCO,32.428 | |
| C1N2CC11N=COC1C2,25.435 | |
| CC12CN3C1C(CO)C23,32.848 | |
| C(C#CCNC=O)C#N,32.085 | |
| C#CCC12NC3C1NC23,29.884 | |
| CC1C2N=COC2C1=O,28.192 | |
| CC1=CC2OC2C2CC12,30.4 | |
| CC1CC(=O)C(C)CO1,34.633 | |
| OC1CCCOC(=O)C1,32.15 | |
| C1C=CC23CC=CC12N3,28.065 | |
| CN1CC1(C)CCC#C,38.998 | |
| OCC12CN(C1)C2C#C,32.768 | |
| C1CC11OCC2CC12,27.216 | |
| C1CC23C1(CC2)CC3,28.508 | |
| O=CC1CCNC1=O,26.342 | |
| CC(=N)NC(=O)N,27.526 | |
| c1cn(cn1)CC2CC2,30.132 | |
| N=COC1CNC(=O)C1,30.655 | |
| COC(C)C1C2CCN12,35.314 | |
| CC1=CC(=[NH2+])O[C-]1C#N,31.229 | |
| OCC1N2CCC12C#N,31.339 | |
| O=CC(=O)NCC1CN1,31.843 | |
| OC1COC11CC=CC1,31.717 | |
| NC(=O)C1OCCC1=O,30.43 | |
| C1C2OCC3OCOC123,27.142 | |
| OC1C(CNC1=O)C=O,30.559 | |
| CCC(=O)C1CCN1C,36.532 | |
| CCC(C)OC(C)C#N,39.354 | |
| C#CC1(CC2CC12)C#N,31.064 | |
| Cc1ccn(c1)C2CC2,32.983 | |
| CC12OC3CC1C=CC23,28.935 | |
| CC12COCCCC1O2,33.09 | |
| CC(COC(C)=N)C=O,36.798 | |
| CC(OC=O)C1OC1C,35.002 | |
| CC1CC2C1C2(C)CO,37.567 | |
| CC12C3COC1COC23,29.27 | |
| O=C1CC=C2CCCC12,29.803 | |
| OC12C3C4C=C1CC2N34,27.064 | |
| CC(C)C(=NC)NC=O,37.892 | |
| CC(C)C(C)CCC#N,40.54 | |
| NC1(CCC2OC12)C#N,30.773 | |
| CCCC(O)C(C)CC,44.083 | |
| CCCOC12CC1CC2,36.069 | |
| O=CN1CC(C#C)C1=O,29.835 | |
| c1(nc(nc(n1)O)O)O,25.508 | |
| C1C2C1C1CC2CO1,24.544 | |
| CCC1=CN=NNC1=N,30.451 | |
| CCC1C2OC3C2C13O,32.375 | |
| CC1OC(=N)C(O)C1O,33.412 | |
| C1CC(O1)C1CCCC1,32.887 | |
| CC12C3C4C(C3C1=O)N24,27.379 | |
| N=C1NC(=O)N=NO1,23.285 | |
| O=C1NCC23CC12CC3,29.028 | |
| CCOC(C)(CC)CO,42.51 | |
| N#CC1CC2CN3C2C13,27.084 | |
| O=C1CC2C3C4C(C14)N23,25.905 | |
| CCOC(C)C1CC1O,38.738 | |
| COC(C)C#CC=O,31.687 | |
| CC(=O)Nc1conn1,28.534 | |
| CCC(O)C(=O)COC,38.054 | |
| CC12COC3C(CO1)C23,29.418 | |
| OCC1CC1NCC#N,34.386 | |
| CC1CCC1C(=O)C#C,34.54 | |
| COC1C2CCN2C1=O,30.421 | |
| N=COC(=O)C(=O)C=O,29.125 | |
| CCCOC(CC)C=O,39.473 | |
| CCOC12CC1C1CC21,33.94 | |
| CN=COCC1(C)CN1,36.368 | |
| CC1CC11OC2CCC12,32.891 | |
| C(CC=O)CC(=O)C=O,33.432 | |
| C1C2C1C1CC2CCC1,30.593 | |
| CNc1cc([nH]c1)C#C,33.712 | |
| CC(NC(=O)C=O)C#C,34.194 | |
| CC1=C(NC=C1)C1CN1,32.23 | |
| C1OC2CC=CC=CC12,29.216 | |
| CN(C)c1cnc(o1)O,31.827 | |
| CNc1cc(cnc1)O,31.547 | |
| CC1(C)CC2C(C#N)C12,34.06 | |
| CCCC1C(C)C1C#C,39.529 | |
| c1coc(=O)c(n1)F,21.399 | |
| CC(C)C1OC1C(C)O,39.396 | |
| CC1CC23CC4C2C1C34,29.804 | |
| CCNC(=O)C1(CC1)C,37.834 | |
| COC(C)C(=NO)C#C,37.263 | |
| O=CC1N2CC2C11CC1,30.594 | |
| CC1(C)C2CC2CC1O,36.799 | |
| CC1C2C3C4C1C4(C)N23,31.052 | |
| O=C1C2CC2CC11CN1,29.272 | |
| OC1CC(C2CO2)C1=O,31.663 | |
| CC1=CCOC(=N)C1=O,30.274 | |
| CC12CC(CC1O)C2=O,32.711 | |
| C#CCCc1n[nH]nn1,29.022 | |
| CCC1CC=CC2CC12,34.529 | |
| CC(=O)OC(C)(C)C,36.077 | |
| CC1COC2=C1C=NO2,27.547 | |
| COC1C2CCC1C2=O,30.885 | |
| c1c([nH]nc1N2CC2)N,31.126 | |
| CC12CC3OC1C1C3N21,26.912 | |
| CC12C3N=C4NC1C4C23,27.636 | |
| CC1COC(C)C11CO1,34.335 | |
| OCC1OC(=N)CC1=O,30.784 | |
| CC1(OC=N)C2COC12,32.053 | |
| c1c(nc[nH]1)NC2CC2,30.665 | |
| CCC1(CCO1)CC,34.331 | |
| CC(C#C)N1C(C)C1C,39.59 | |
| CC1C=C(C)COC=N1,33.719 | |
| CC12CC(O)C1C2CO,35.7 | |
| COCC1CC2(CO2)C1,34.384 | |
| N=C1OC2CN3C2C13,22.304 | |
| CC(O)C1=C(O)NN=C1,31.895 | |
| CC12CC1OC=NC2,27.331 | |
| CCC(C)CN1CC1,35.46 | |
| CC1CC(C#N)C11CO1,32.185 | |
| O=CCOC12CC1CC2,32.448 | |
| CCc1c(nn[nH]1)N,28.784 | |
| CC1=NCC(O)CO1,29.388 | |
| C1CC12CNC(=O)N2,27.151 | |
| C#CC12CC1CC1CN21,30.839 | |
| CC1C2N=COCC12C,32.956 | |
| CC12CC1C(C)(O)C2O,37.35 | |
| CN1C2C3CCOC2C13,30.062 | |
| COC(C)C(O)CC=O,38.391 | |
| CC1(C(=O)CCO1)C,30.884 | |
| CC(=O)NC(=NC)N,32.686 | |
| O=CN1C2COC(=O)C12,26.314 | |
| c1c2c(no1)OCO2,20.563 | |
| CC12OC3C4C1C4C23C,30.903 | |
| O=CC1(CC2CC12)C#N,29.842 | |
| CC(CC#N)(C#C)C#N,33.885 | |
| COC(C)CC(C)C#C,41.14 | |
| CCCC12CC(C1)C2O,36.253 | |
| CC12C3CN1C2(C)C3=O,31.726 | |
| CN=C1C=NOC(N)=C1,31.574 | |
| CN1C2C3C=CC2(O)C13,31.105 | |
| C1OC2COC1C1OC21,26.118 | |
| CC1OC1C(C)(C)CO,40.278 | |
| Cc1nc(no1)C=O,24.13 | |
| CC(OC=N)C(F)(F)F,32.021 | |
| CC12OCCC1C1OC21,30.245 | |
| CN=CNC(=O)N1CC1,33.036 | |
| CC(C=O)(C=O)C#C,30.916 | |
| CC1OCC2(CO)OC12,32.835 | |
| COCCC(O)COC,39.233 | |
| OC1C2CC(C2)C1C=O,30.213 | |
| CC(C#N)C1CCCC1,34.934 | |
| CCC#CC1OCC1=O,32.734 | |
| CCCC1CCC1,30.042 | |
| COC1CCC(=O)C=C1,32.266 | |
| O=C1CC(NC=C1)C#C,30.916 | |
| OC1(CNC1=N)C#N,27.553 | |
| NC1(COC1=O)C#N,25.941 | |
| CCC1(CO)C2COC12,35.178 | |
| CCNc1c(ocn1)N,32.887 | |
| CCOC1CCNC1=O,33.556 | |
| CCC1(NC1(C)C)C#C,40.221 | |
| N#CC1N=COC11CC1,27.962 | |
| CC1(CC1C=O)OC=O,33.146 | |
| CCC(CNC=O)OC,38.265 | |
| O=C1OC(C#C)C2CC12,28.702 | |
| CC1C2NC2C1(C)C=O,34.436 | |
| COCC1C(C)C1(C)C,41.404 | |
| CC1(CCO1)C1CO1,29.501 | |
| CCCC#N,19.863 | |
| CC1(C)COC1(C)C#C,38.48 | |
| C1CC1C1C2C3CC3N12,30.955 | |
| c12c(nn[nH]1)nn[nH]2,19.907 | |
| CC12CC3COCC1N23,30.442 | |
| O=CC1N=COC2CC12,28.071 | |
| CCC1OCC1CO,32.551 | |
| CC(=O)NC(CN)C#N,35.957 | |
| N=C1OCC1CC1CN1,31.23 | |
| CC(O)C1OCC(C)=C1,36.347 | |
| CC(=O)C(=N)N(C)C,33.522 | |
| NC(C#N)C1COCO1,30.967 | |
| c1c(c(c([nH]1)O)C#N)N,31.45 | |
| CC12C3C4N3C1C24C#C,30.18 | |
| CC(O)C1(CC1)C(C)O,40.528 | |
| N=COCC1=CNN=C1,28.89 | |
| CC1CCC=CCO1,30.607 | |
| OC1C(=N)NC11COC1,31.391 | |
| C1OC2C3C4CC(C34)C12,26.646 | |
| O=CC1CCC2(CO2)C1,31.451 | |
| N#CC12CC(N1)C1OC21,26.271 | |
| CC(=O)C1CC1(C)C#N,34.588 | |
| CC1CCCC(C)(C)O1,39.007 | |
| CN1C2COC(=O)CC12,30.497 | |
| CC12CC(O1)C2C(N)=O,32.545 | |
| CCC1OC2CC1C2O,33.504 | |
| COC(=O)C#CC#N,26.29 | |
| C1CC(=O)C=C1N,24.681 | |
| O=CN1C2CC1C(=O)C2,27.801 | |
| O=C1CC2(CO2)CCN1,30.352 | |
| Cc1[nH]nc(n1)CO,27.493 | |
| CC#CC1=CNC(=N)O1,31.221 | |
| CC1OC(CO)C1C,32.966 | |
| C1CC11C2C3CC1CN23,28.445 | |
| CN=C1N=NON=C1F,27.613 | |
| CC1(C)C2C3CN2C13,29.024 | |
| c1c(n(nn1)C2CC2)O,29.187 | |
| OCC12CC(C1)OC2=N,29.796 | |
| CNc1ccc[nH]1,25.007 | |
| Cc1c(nc(o1)C)NC,34.671 | |
| CC1(C)CC2C(C#C)N12,35.587 | |
| COC1C2C3CC1OC23,28.941 | |
| CC1C2CC(N12)C(N)=O,33.173 | |
| OCC1(CC2CC2)CO1,35.154 | |
| CCC(O)C1CCC1,34.417 | |
| CC(C)(C)C1CCOC1,38.702 | |
| CC(=N)OC1(CC1)C#C,35.342 | |
| c1c(cncc1N)C#N,28.23 | |
| C1COCCOCCO1,32.637 | |
| OC1CC(OC1=N)C=O,30.419 | |
| CC1CN2N=NC(O)=C12,28.897 | |
| CC1C2(C)CC1(O)C2O,37.439 | |
| CC1NC(C#C)C1=NO,34.562 | |
| CC(COCC#C)C#N,35.714 | |
| CCC(=O)C1OCC1O,34.131 | |
| Cc1cc(cn1C)C=O,32.586 | |
| CC12C3CN1CC2C3O,31.831 | |
| c1cncc(c1F)C=O,25.73 | |
| O=CC1CCCC1C#N,31.127 | |
| C(CC(=O)CCO)CO,38.567 | |
| O=C1NC2CC1CCC2,29.635 | |
| c1n[nH]c2n1c(nn2)N,25.866 | |
| CC(C)C1OC(C)C1O,38.964 | |
| C1CN1CCOC(=O)N,34.286 | |
| COCCCCC#C,34.821 | |
| CC1=CC2CC1C2(C)O,34.618 | |
| CC1C2C(CN12)C=O,28.218 | |
| C1CNCC(=O)CN1,28.817 | |
| CC1(COC1C#N)C=O,31.427 | |
| CC1(O)C(=N)NCC1=O,33.26 | |
| OC12C=CC3CC1CC23,29.154 | |
| O=C1CCC11CC=CC1,30.822 | |
| OCC1C2CCC1C2O,33.774 | |
| OC1CC2C3CCC12O3,30.631 | |
| OC(C#N)C12CC1CC2,32.122 | |
| NC(=O)CN1C2CC1C2,31.916 | |
| CN1CC=CCC1C#N,32.133 | |
| OCC1(CC(=O)N1)C#C,33.445 | |
| CC12CN3C(CO1)C23,26.131 | |
| C1CC11CC2CCC2=C1,31.612 | |
| OC12CC1CC=CC=C2,31.948 | |
| OC1C2OC1C2CC#N,29.474 | |
| O=CNCC1CN1,25.336 | |
| CNc1cn(cn1)C=O,30.316 | |
| OCC12OC(C=C1)C=C2,29.574 | |
| CC1CCCC=C1C#N,33.015 | |
| CCC1CC2OC1C2C,34.728 | |
| CC1CCN(C)C(=O)O1,33.458 | |
| OC1(C2CN2)C2CCC12,32.623 | |
| CC1=NC(CC#N)CO1,30.926 | |
| OC1CC2CC(=O)C2C1,31.056 | |
| OC1COCC2COC12,30.369 | |
| CC1CC(C)(CC=O)O1,36.356 | |
| CCC12C(C)C1CC2C,39.06 | |
| CC1(CO)CCC=C1,32.219 | |
| CC1(COC=NC1)C#N,30.708 | |
| CN1CC1CC=O,27.013 | |
| CC1CC(C1)C(=O)CO,35.559 | |
| CCOC1(C)C2COC12,35.059 | |
| c1c2n(cn1)CC=C2,22.074 | |
| CCC1NC1C(O)C#N,35.435 | |