index int64 1 134k | A float64 0 620k | B float64 0.34 438 | C float64 0.33 283 | mu float64 0 29.6 | alpha float64 6.31 197 | homo float64 -0.43 -0.1 | lumo float64 -0.18 0.19 | gap float64 0.02 0.62 | r2 float64 19 3.37k | zpve float64 0.02 0.27 | U0 float64 -714.57 -40.48 | U float64 -714.56 -40.48 | H float64 -714.56 -40.48 | G float64 -714.6 -40.5 | Cv float64 6 47 | smiles stringlengths 1 28 | canonsmiles stringlengths 1 34 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 1 21 | scaffold stringlengths 0 31 | rdkit_WT float64 16 152 | rdkit_MR float64 3.61 43.7 | rdkit_LogP float64 -4.91 3.76 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
61,614 | 2.51652 | 1.23683 | 0.95485 | 4.3447 | 72.88 | -0.2432 | 0.0086 | 0.2518 | 1,265.7627 | 0.144691 | -439.061504 | -439.051698 | -439.050754 | -439.097019 | 34.949 | CC(OC1CC1O)C#N | CC(C#N)OC1CC1O | false | CCC(C)CC1CC1C | C1CC1 | 127.143 | 30.5718 | 0.04828 | 3 | 1 |
25,849 | 3.9806 | 1.31655 | 0.98934 | 4.8421 | 70.94 | -0.2442 | -0.0582 | 0.186 | 1,109.214 | 0.103489 | -432.951697 | -432.944266 | -432.943322 | -432.984148 | 27.405 | NC(=O)C1=NC=CC=N1 | NC(=O)c1ncccn1 | false | CC(C)C1CCCCC1 | c1cncnc1 | 123.115 | 30.5499 | -0.4245 | 3 | 1 |
109,256 | 3.50279 | 1.11077 | 0.92645 | 1.7528 | 81.15 | -0.2204 | 0.04 | 0.2603 | 1,294.1376 | 0.172518 | -403.133433 | -403.124884 | -403.12394 | -403.166876 | 32.56 | OCC1=CCC2NC2C1 | OCC1=CCC2NC2C1 | true | CCC1CCC2CC2C1 | C1=CCC2NC2C1 | 125.171 | 35.1145 | 0.0393 | 2 | 2 |
122,625 | 3.72786 | 0.6743 | 0.60798 | 2.7359 | 82.72 | -0.2407 | 0.0799 | 0.3206 | 1,883.8301 | 0.204378 | -425.406383 | -425.395749 | -425.394805 | -425.443624 | 37.486 | CC1COC1CCCO | CC1COC1CCCO | true | CCCCC1CCC1C | C1COC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
61,690 | 2.3688 | 1.35368 | 1.12459 | 4.5644 | 71.6 | -0.2735 | -0.0194 | 0.2541 | 1,120.2045 | 0.111555 | -412.998012 | -412.988624 | -412.98768 | -413.032092 | 33.224 | CC(NC=N)(C#N)C#N | CC(C#N)(C#N)NC=N | false | CCCC(C)(CC)CC | 122.131 | 31.5504 | -0.01107 | 3 | 2 | |
82,595 | 2.17636 | 2.14321 | 1.62312 | 3.087 | 73.2 | -0.2424 | 0.0555 | 0.2978 | 922.0531 | 0.161621 | -422.982991 | -422.975788 | -422.974844 | -423.014134 | 30.03 | OC1C2CC3C(O)C1C23 | OC1C2CC3C(O)C1C23 | true | CC1C2CC3C(C)C1C23 | C1C2CC3CC1C23 | 126.155 | 30.5906 | -0.3961 | 2 | 2 |
39,174 | 2.75021 | 2.12314 | 1.54213 | 2.3075 | 84.59 | -0.2002 | 0.0408 | 0.241 | 922.2428 | 0.173141 | -365.808884 | -365.802343 | -365.801399 | -365.839138 | 29.036 | C1C2CCC3N4CC23C14 | C1CC2N3CC24C1CC34 | false | C1CC2C3CC24C1CC34 | C1CC2N3CC24C1CC34 | 121.183 | 34.056 | 0.8529 | 1 | 0 |
92,885 | 2.36308 | 1.42161 | 1.13025 | 0.96 | 88.06 | -0.2408 | 0.0255 | 0.2663 | 1,236.0463 | 0.204587 | -388.317188 | -388.307594 | -388.30665 | -388.350743 | 37.632 | CC1CC=CC(C)(C)O1 | CC1CC=CC(C)(C)O1 | true | CC1CCCC(C)(C)C1 | C1=CCOCC1 | 126.199 | 38.383 | 2.13 | 1 | 0 |
132,056 | 2.38909 | 1.86712 | 1.05485 | 1.3153 | 63.66 | -0.2598 | -0.0666 | 0.1932 | 1,020.3302 | 0.088555 | -497.918807 | -497.911252 | -497.910308 | -497.951282 | 27.151 | CC1=C(F)N=COC1=O | Cc1c(F)ncoc1=O | false | CC1CCCC(C)C1C | O=c1ccnco1 | 129.09 | 27.468 | 0.48232 | 3 | 0 |
118,300 | 4.78584 | 0.56883 | 0.52533 | 2.8938 | 77.69 | -0.2564 | -0.0276 | 0.2288 | 2,074.4684 | 0.177527 | -461.348192 | -461.33683 | -461.335886 | -461.386698 | 37.82 | COCC(C)OCC=O | COCC(C)OCC=O | true | CCCCC(C)CCC | 132.159 | 33.354 | 0.2368 | 3 | 0 | |
41,006 | 3.05878 | 1.93561 | 1.45639 | 1.5666 | 83.06 | -0.2267 | 0.0857 | 0.3125 | 948.3196 | 0.17411 | -365.916929 | -365.910437 | -365.909493 | -365.947324 | 28.225 | C1CC23C1CN1C2CC31 | C1CC23C1CN1C2CC13 | false | C1CC23C1CC1C2CC13 | C1CC23C1CN1C2CC13 | 121.183 | 34.056 | 0.8529 | 1 | 0 |
53,886 | 4.42816 | 0.68886 | 0.60801 | 3.772 | 67.71 | -0.2511 | -0.0742 | 0.1769 | 1,714.519 | 0.121008 | -475.081934 | -475.072004 | -475.07106 | -475.11883 | 33.583 | NC(=O)C(=O)CCC=O | NC(=O)C(=O)CCC=O | true | CCCCC(C)C(C)C | 129.115 | 29.4994 | -0.9801 | 3 | 1 | |
95,016 | 2.50401 | 1.78906 | 1.37784 | 1.61 | 80.02 | -0.2354 | 0.0779 | 0.3133 | 1,029.8994 | 0.184769 | -387.062777 | -387.055026 | -387.054082 | -387.094827 | 31.162 | CC1COC2C3CC3C12 | CC1COC2C3CC3C12 | true | CC1CCC2C3CC3C12 | C1CC2C3CC3C2O1 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
83,963 | 2.29385 | 1.94289 | 1.8288 | 1.7021 | 73.83 | -0.2535 | -0.0092 | 0.2443 | 913.4033 | 0.161841 | -423.024441 | -423.017186 | -423.016241 | -423.055686 | 29.553 | CC1C2OCOC1C=C2 | CC1C2C=CC1OCO2 | false | CC1C2CCCC1CC2 | C1=CC2CC1OCO2 | 126.155 | 32.917 | 0.9338 | 2 | 0 |
105,690 | 2.52163 | 0.98633 | 0.80654 | 4.012 | 80.5 | -0.2733 | 0.0087 | 0.2821 | 1,483.5781 | 0.180667 | -424.24064 | -424.230603 | -424.229659 | -424.276775 | 35.91 | CCC1(COC=O)CC1 | CCC1(COC=O)CC1 | true | CCCCC1(CC)CC1 | C1CC1 | 128.171 | 33.974 | 1.3496 | 2 | 0 |
42,307 | 3.60052 | 1.20894 | 0.98615 | 3.9501 | 63.84 | -0.2757 | -0.0962 | 0.1796 | 1,118.7137 | 0.089678 | -452.766874 | -452.759086 | -452.758142 | -452.800663 | 26.65 | O=C(C#N)C1COC=N1 | N#CC(=O)C1COC=N1 | false | CCC(C)C1CCCC1 | C1=NCCO1 | 124.099 | 28.852 | -0.49382 | 4 | 0 |
71,021 | 4.11691 | 1.71263 | 1.42405 | 2.0121 | 75.27 | -0.2351 | -0.0225 | 0.2126 | 918.952 | 0.136592 | -380.735241 | -380.728597 | -380.727653 | -380.765751 | 27.639 | CC12CC34N=CN(C13)C24 | CC12CC34N=CN(C13)C24 | true | CC12CC34CCC(C13)C24 | C1=NC23CC4C2N1C43 | 120.155 | 33.362 | 0.2435 | 2 | 0 |
6,375 | 4.4793 | 0.97381 | 0.95002 | 3.2493 | 76.58 | -0.242 | 0.0368 | 0.2788 | 1,361.6878 | 0.186852 | -366.310724 | -366.300368 | -366.299424 | -366.347213 | 36.034 | CNC(=O)CC(C)C | CNC(=O)CC(C)C | true | CCC(C)CC(C)C | 115.176 | 33.5217 | 0.7785 | 1 | 1 | |
73,327 | 3.0922 | 1.9887 | 1.44499 | 2.1844 | 71.08 | -0.2307 | 0.0598 | 0.2905 | 896.8464 | 0.136752 | -421.72204 | -421.715478 | -421.714534 | -421.752448 | 27.884 | OC12COC34CC(C13)C24 | OC12COC34CC(C13)C24 | true | CC12CCC34CC(C13)C24 | C1OC23CC4C2C1C43 | 124.139 | 28.7198 | -0.234 | 2 | 1 |
119,568 | 2.90889 | 0.98436 | 0.84971 | 1.8143 | 85.81 | -0.2265 | 0.0756 | 0.3021 | 1,490.0382 | 0.204329 | -388.260956 | -388.251145 | -388.250201 | -388.295897 | 36.834 | CCCC12CC1OC2C | CCCC12CC1OC2C | true | CCCC12CC1CC2C | C1OC2CC12 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
132,066 | 2.38725 | 1.83991 | 1.04012 | 1.8363 | 72.28 | -0.1904 | -0.0293 | 0.1611 | 1,041.0363 | 0.101421 | -478.002274 | -477.99476 | -477.993816 | -478.034054 | 29.285 | NC1=C(F)C=COC1=N | N=c1occc(F)c1N | false | CC1CCCC(C)C1C | N=c1cccco1 | 128.106 | 28.9331 | 0.48037 | 3 | 2 |
72,953 | 2.63196 | 1.53741 | 1.22065 | 3.2271 | 73.47 | -0.2307 | 0.0192 | 0.2499 | 1,050.7727 | 0.135261 | -417.967518 | -417.958836 | -417.957891 | -418.000381 | 32.814 | CC1(C#N)C2NCC12O | CC1(C#N)C2NCC21O | false | CCC1(C)C2CCC21C | C1NC2CC12 | 124.143 | 30.4605 | -0.76722 | 3 | 2 |
36,260 | 5.44266 | 0.95377 | 0.92348 | 3.0887 | 72.12 | -0.2472 | 0.0269 | 0.2741 | 1,239.0973 | 0.124433 | -400.661946 | -400.654731 | -400.653787 | -400.694302 | 27.539 | N#CCC1C2C3OC2C13 | N#CCC1C2C3OC2C13 | true | CCCC1C2C3CC2C13 | C1C2C3OC2C13 | 121.139 | 29.361 | 0.54328 | 2 | 0 |
55,040 | 3.27951 | 1.12321 | 0.91815 | 3.5057 | 74.02 | -0.2387 | 0.0386 | 0.2772 | 1,273.7508 | 0.14834 | -435.243393 | -435.234575 | -435.23363 | -435.277692 | 32.548 | NC(=O)N1CC1C1CN1 | NC(=O)N1CC1C1CN1 | true | CC(C)C1CC1C1CC1 | C1NC1C1CN1 | 127.147 | 31.8681 | -1.2789 | 2 | 2 |
11,105 | 5.80388 | 1.15726 | 1.06515 | 1.8745 | 71.46 | -0.2533 | 0.0097 | 0.2631 | 1,113.0377 | 0.117007 | -362.619302 | -362.611101 | -362.610157 | -362.652453 | 28.972 | CN=C1CC(O1)C#C | C#CC1CC(=NC)O1 | false | CCC1CC(CC)C1 | N=C1CCO1 | 109.128 | 31.682 | 0.4368 | 2 | 0 |
29,583 | 2.95997 | 1.31715 | 0.96808 | 2.4876 | 71.42 | -0.2008 | 0.0207 | 0.2215 | 1,176.2222 | 0.125025 | -437.875379 | -437.867315 | -437.866371 | -437.908598 | 29.93 | NC1=COC=C1C1CO1 | Nc1cocc1C1CO1 | false | CC1CCCC1C1CC1 | c1cc(C2CO2)co1 | 125.127 | 31.8134 | 0.9331 | 3 | 1 |
120,618 | 4.38458 | 0.65643 | 0.62646 | 1.901 | 83.23 | -0.2597 | 0.0744 | 0.3341 | 1,838.1272 | 0.203359 | -425.404832 | -425.393715 | -425.392771 | -425.441402 | 39.982 | CC1(CO)CC1CCO | CC1(CO)CC1CCO | true | CCCC1CC1(C)CC | C1CC1 | 130.187 | 35.0026 | 0.3873 | 2 | 2 |
23,483 | 3.66295 | 1.39163 | 1.21528 | 0.6331 | 75.52 | -0.2175 | 0.0013 | 0.2188 | 1,033.9439 | 0.137439 | -417.894067 | -417.887014 | -417.886069 | -417.925515 | 28.231 | ON=C1C2CN3CC1C23 | ON=C1C2CN3CC1C23 | true | CCC1C2CC3CC1C32 | N=C1C2CN3CC1C23 | 124.143 | 31.5625 | -0.2396 | 3 | 1 |
17,505 | 4.81514 | 1.76752 | 1.61034 | 0.7528 | 75.08 | -0.2448 | 0.0384 | 0.2832 | 832.0238 | 0.131037 | -309.38432 | -309.37783 | -309.376886 | -309.414554 | 26.614 | C#CC12CC3C(C1)C23 | C#CC12CC3C(C1)C32 | false | CCC12CC3C(C1)C32 | C1C2CC3C1C23 | 104.152 | 30.97 | 1.2756 | 0 | 0 |
131,073 | 7.23514 | 0.86731 | 0.78077 | 2.4558 | 55.04 | -0.2741 | -0.0514 | 0.2227 | 1,300.1161 | 0.06497 | -525.850558 | -525.843093 | -525.842149 | -525.883503 | 25.744 | O=COC1=NOC(=O)N1 | O=COc1noc(=O)[nH]1 | false | CCCC1CCC(C)C1 | O=c1[nH]cno1 | 130.059 | 23.8157 | -1.1019 | 5 | 1 |
40,440 | 3.38341 | 1.21206 | 1.10067 | 0.2943 | 81.97 | -0.2311 | 0.0768 | 0.3079 | 1,199.6963 | 0.185837 | -383.234697 | -383.226717 | -383.225773 | -383.267421 | 31.619 | C1NC1C12CCCC1N2 | C1CC2NC2(C2CN2)C1 | false | C1CC2CC2(C2CC2)C1 | C1CC2NC2(C2CN2)C1 | 124.187 | 35.2964 | -0.1473 | 2 | 2 |
102,431 | 2.35975 | 0.7556 | 0.59157 | 2.9919 | 84.24 | -0.2643 | -0.0593 | 0.2051 | 1,833.8144 | 0.155806 | -423.003959 | -422.99292 | -422.991976 | -423.042276 | 36.919 | CCC(CO)C#CC=O | CCC(C#CC=O)CO | false | CCCCC(CC)CC | 126.155 | 34.7068 | 0.2072 | 2 | 1 | |
967 | 3.69883 | 3.29997 | 1.7675 | 1.5911 | 60.16 | -0.1802 | 0.0407 | 0.2209 | 693.8386 | 0.11402 | -324.606601 | -324.599633 | -324.598689 | -324.637445 | 25.302 | CC1=C(N)OC=C1 | Cc1ccoc1N | false | CC1CCCC1C | c1ccoc1 | 97.117 | 27.8574 | 1.17022 | 2 | 1 |
46,048 | 3.63518 | 1.03655 | 0.92206 | 4.4094 | 75.05 | -0.2616 | 0.0163 | 0.2778 | 1,302.8014 | 0.160492 | -423.062064 | -423.05392 | -423.052976 | -423.095571 | 30.7 | O=C1CC(CO1)C1CC1 | O=C1CC(C2CC2)CO1 | false | CC1CCC(C2CC2)C1 | O=C1CC(C2CC2)CO1 | 126.155 | 31.79 | 0.9595 | 2 | 0 |
55,664 | 2.56621 | 1.11052 | 0.80008 | 6.0908 | 73.38 | -0.2404 | -0.0157 | 0.2246 | 1,361.0111 | 0.120584 | -437.891154 | -437.881074 | -437.88013 | -437.927112 | 35.06 | NC(=O)CC(C=O)C#C | C#CC(C=O)CC(N)=O | false | CCC(CC)CC(C)C | 125.127 | 32.1984 | -0.6899 | 2 | 1 | |
112,683 | 2.47491 | 1.3839 | 1.17165 | 3.018 | 68.26 | -0.2391 | 0.0056 | 0.2447 | 1,131.4275 | 0.148467 | -476.258198 | -476.249421 | -476.248477 | -476.291953 | 32.106 | COC1CC(N)C(=O)O1 | COC1CC(N)C(=O)O1 | true | CCC1CC(C)C(C)C1 | O=C1CCCO1 | 131.131 | 29.4814 | -0.7669 | 4 | 1 |
22,384 | 3.90863 | 1.06782 | 0.95355 | 0.8776 | 82.48 | -0.2394 | 0.0115 | 0.2509 | 1,287.1661 | 0.170872 | -403.120489 | -403.111877 | -403.110933 | -403.153418 | 33.879 | CC12CC1CC(C2)=NO | CC12CC(=NO)CC1C2 | false | CCC1CC2CC2(C)C1 | N=C1CC2CC2C1 | 125.171 | 34.6695 | 1.6366 | 2 | 1 |
29,244 | 3.22663 | 1.42219 | 0.99313 | 2.8072 | 66.35 | -0.2684 | -0.0503 | 0.2181 | 1,107.3251 | 0.101846 | -473.922508 | -473.914798 | -473.913854 | -473.955015 | 28.158 | CC1=COC(=O)NC1=O | Cc1coc(=O)[nH]c1=O | false | CC1CCC(C)C(C)C1 | O=c1ccoc(=O)[nH]1 | 127.099 | 30.3357 | -0.36348 | 3 | 1 |
82,852 | 3.12974 | 1.79369 | 1.76536 | 0.9743 | 64.87 | -0.251 | 0.07 | 0.321 | 848.5227 | 0.139528 | -458.958692 | -458.952587 | -458.951643 | -458.988914 | 26.071 | OC1C2CC3OC1C2O3 | OC1C2CC3OC1C2O3 | true | CC1C2CC3CC1C2C3 | C1C2OC3CC1C3O2 | 128.127 | 27.6478 | -0.5091 | 3 | 1 |
99,688 | 1.78753 | 0.91375 | 0.62551 | 1.3451 | 90.61 | -0.2447 | 0.0224 | 0.2671 | 1,835.4803 | 0.15452 | -385.823291 | -385.811564 | -385.81062 | -385.863782 | 38.145 | COC(C#CC)C#CC | CC#CC(C#CC)OC | false | CCCC(CC)CCC | 122.167 | 37.697 | 1.048 | 1 | 0 | |
31,251 | 1.95483 | 1.71822 | 0.95651 | 1.1981 | 76.84 | -0.1751 | 0.0358 | 0.2109 | 1,220.4136 | 0.148164 | -439.10041 | -439.091368 | -439.090424 | -439.134513 | 33.012 | CNC1=C(CO)C=CO1 | CNc1occc1CO | false | CCC1CCCC1CC | c1ccoc1 | 127.143 | 34.1775 | 0.8136 | 3 | 2 |
100,108 | 3.55694 | 0.83183 | 0.82315 | 2.6888 | 82.08 | -0.2626 | 0.069 | 0.3316 | 1,523.4196 | 0.20275 | -425.402847 | -425.392038 | -425.391093 | -425.438939 | 39.562 | CC(C)(CO)CC1CO1 | CC(C)(CO)CC1CO1 | true | CCC(C)(C)CC1CC1 | C1CO1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
16,277 | 3.15454 | 1.77928 | 1.42409 | 0.772 | 79.51 | -0.2293 | 0.0404 | 0.2697 | 951.5371 | 0.15297 | -310.614474 | -310.606562 | -310.605618 | -310.64624 | 30.883 | CC1CC2CC12C#C | C#CC12CC1CC2C | false | CCC12CC1CC2C | C1CC2CC12 | 106.168 | 33.154 | 1.6657 | 0 | 0 |
46,568 | 3.02647 | 1.73394 | 1.34458 | 3.3412 | 72.24 | -0.2234 | -0.0377 | 0.1857 | 955.1296 | 0.137862 | -417.903057 | -417.896242 | -417.895298 | -417.934232 | 27.701 | O=C1CNC23CN(C2)C13 | O=C1CNC23CN(C2)C13 | true | CC1CCC23CC(C2)C13 | O=C1CNC23CN(C2)C13 | 124.143 | 31.1017 | -1.4047 | 3 | 1 |
123,193 | 9.73568 | 0.40704 | 0.39647 | 4.6914 | 85.65 | -0.281 | 0.0118 | 0.2927 | 2,705.0136 | 0.191998 | -404.357535 | -404.346421 | -404.345476 | -404.395536 | 37.703 | CCCCCOCC#N | CCCCCOCC#N | true | CCCCCCCCC | 127.187 | 35.957 | 1.71678 | 2 | 0 | |
33,471 | 2.54019 | 1.44674 | 1.15185 | 3.2265 | 68.87 | -0.269 | -0.0034 | 0.2656 | 1,092.3862 | 0.123541 | -437.845936 | -437.837588 | -437.836644 | -437.879992 | 29.581 | N#CC1(CO1)C1CCO1 | N#CC1(C2CCO2)CO1 | false | CCC1(C2CCC2)CC1 | C1CC(C2CO2)O1 | 125.127 | 28.653 | 0.06788 | 3 | 0 |
14,815 | 2.77951 | 1.77421 | 1.22571 | 4.315 | 65.98 | -0.2602 | -0.042 | 0.2182 | 966.0109 | 0.118603 | -362.672192 | -362.664466 | -362.663521 | -362.705121 | 27.126 | O=CC1CCC1C#N | N#CC1CCC1C=O | false | CCC1CCC1CC | C1CCC1 | 109.128 | 27.891 | 0.73508 | 2 | 0 |
5,959 | 3.24864 | 1.14642 | 1.05175 | 5.1211 | 71.76 | -0.278 | 0.041 | 0.319 | 1,197.8034 | 0.163402 | -365.078367 | -365.068546 | -365.067602 | -365.112945 | 34.936 | CC(C)(CCO)C#N | CC(C)(C#N)CCO | false | CCCC(C)(C)CC | 113.16 | 31.0968 | 0.91858 | 2 | 1 | |
125,665 | 2.43226 | 1.81474 | 1.04692 | 4.6648 | 78.59 | -0.1964 | -0.0274 | 0.169 | 1,090.6749 | 0.126048 | -434.108039 | -434.099839 | -434.098895 | -434.140505 | 31.353 | CC1=NNC=C(N)C1=O | Cc1n[nH]cc(N)c1=O | false | CC1CCCC(C)C1C | O=c1cc[nH]nc1 | 125.131 | 34.0071 | -0.33948 | 3 | 2 |
31,116 | 2.14315 | 1.58942 | 0.96428 | 3.2115 | 80.52 | -0.1711 | 0.0459 | 0.217 | 1,226.3211 | 0.160109 | -419.239978 | -419.23038 | -419.229436 | -419.274141 | 35.835 | CC1=C(CO)C(N)=CN1 | Cc1[nH]cc(N)c1CO | false | CCC1C(C)CCC1C | c1cc[nH]c1 | 126.159 | 35.8649 | 0.39762 | 2 | 3 |
108,218 | 2.25862 | 1.53647 | 1.1862 | 1.0155 | 71.57 | -0.226 | 0.0503 | 0.2763 | 1,118.0503 | 0.157681 | -460.10937 | -460.100211 | -460.099267 | -460.142986 | 34.546 | CC12COC1(CO)C2O | CC12COC1(CO)C2O | true | CCC12CCC1(C)C2C | C1OC2CC12 | 130.143 | 29.8826 | -0.8715 | 3 | 2 |
99,820 | 2.07403 | 1.32798 | 1.16403 | 3.2618 | 72.79 | -0.2667 | -0.0449 | 0.2218 | 1,196.2324 | 0.143262 | -439.116171 | -439.105555 | -439.10461 | -439.152343 | 37.175 | CCC(O)(C#N)C(C)=O | CCC(O)(C#N)C(C)=O | true | CCC(C)(CC)C(C)C | 127.143 | 31.5348 | 0.24008 | 3 | 1 | |
13,221 | 2.9599 | 1.54985 | 1.08334 | 1.9357 | 63.35 | -0.2421 | 0.0495 | 0.2916 | 1,073.2837 | 0.152768 | -422.037475 | -422.028625 | -422.027681 | -422.071577 | 31.236 | OCC(O)C1COC1 | OCC(O)C1COC1 | true | CCC(C)C1CCC1 | C1COC1 | 118.132 | 27.4016 | -1.014 | 3 | 2 |
94,923 | 2.26325 | 1.47427 | 1.19788 | 3.4843 | 80.43 | -0.24 | -0.0302 | 0.2098 | 1,137.853 | 0.171471 | -403.141798 | -403.133327 | -403.132383 | -403.174892 | 32.375 | CC1CCC2C(C=O)N12 | CC1CCC2C(C=O)N12 | true | CCC1C2CCC(C)C12 | C1CC2CN2C1 | 125.171 | 34.175 | 0.4204 | 2 | 0 |
56,192 | 4.55587 | 0.72153 | 0.65799 | 2.835 | 80.28 | -0.2435 | -0.0109 | 0.2326 | 1,731.1791 | 0.179938 | -424.227982 | -424.217959 | -424.217015 | -424.265142 | 35.373 | CC(=O)COC1CCC1 | CC(=O)COC1CCC1 | true | CC(C)CCC1CCC1 | C1CCC1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
12,437 | 3.06576 | 1.99799 | 1.351 | 2.6852 | 73 | -0.2362 | -0.0112 | 0.225 | 929.2497 | 0.155631 | -347.836759 | -347.829303 | -347.828359 | -347.868884 | 28.205 | O=C1CCC=CCC1 | O=C1CCC=CCC1 | true | CC1CCCCCC1 | O=C1CCC=CCC1 | 110.156 | 32.615 | 1.6857 | 1 | 0 |
43,312 | 2.78793 | 1.80508 | 1.24512 | 3.3017 | 78.26 | -0.2364 | -0.046 | 0.1904 | 992.5806 | 0.138613 | -384.739177 | -384.732272 | -384.731328 | -384.770771 | 27.36 | O=C1C=CC2C=CCC12 | O=C1C=CC2C=CCC12 | true | CC1CCC2CCCC12 | O=C1C=CC2C=CCC12 | 120.151 | 34.884 | 1.3176 | 1 | 0 |
129,021 | 4.14615 | 1.7082 | 1.20977 | 3.5283 | 75.97 | -0.2371 | -0.0838 | 0.1533 | 918.524 | 0.093664 | -411.791248 | -411.785467 | -411.784523 | -411.821322 | 23.101 | N1N=NC=C2N=CC=C12 | c1cc2[nH]nncc-2n1 | false | C1CCC2CCCC2C1 | c1cc2[nH]nncc-2n1 | 120.115 | 30.7997 | 0.3045 | 3 | 1 |
105,482 | 1.98949 | 1.49954 | 1.17672 | 2.2507 | 70.94 | -0.2493 | -0.0198 | 0.2295 | 1,149.5635 | 0.156774 | -460.149022 | -460.139204 | -460.13826 | -460.184698 | 34.656 | CC(=O)C1(CO)COC1 | CC(=O)C1(CO)COC1 | true | CCC1(C(C)C)CCC1 | C1COC1 | 130.143 | 31.0188 | -0.4157 | 3 | 1 |
20,369 | 6.16221 | 1.40434 | 1.25732 | 4.1018 | 63.34 | -0.2764 | -0.0401 | 0.2362 | 938.8766 | 0.108292 | -378.669807 | -378.663344 | -378.6624 | -378.701012 | 23.892 | C1CC1C1=NON=C1 | c1nonc1C1CC1 | false | C1CCC(C2CC2)C1 | c1nonc1C1CC1 | 110.116 | 26.273 | 0.947 | 3 | 0 |
80,366 | 2.30816 | 1.69026 | 1.18616 | 2.3036 | 79.18 | -0.2482 | 0.0227 | 0.2709 | 1,095.6285 | 0.159133 | -382.042285 | -382.033517 | -382.032573 | -382.075306 | 33.327 | CC1C2N1CC2(C)C#N | CC1C2N1CC2(C)C#N | true | CCC1(C)CC2C(C)C21 | C1CN2CC12 | 122.171 | 33.676 | 0.60258 | 2 | 0 |
23,478 | 2.82593 | 1.31453 | 1.04672 | 2.1257 | 76.08 | -0.2358 | 0.0081 | 0.244 | 1,167.3385 | 0.146739 | -439.008257 | -438.999731 | -438.998787 | -439.041856 | 32.375 | ON=C1CC2CC(O)C12 | ON=C1CC2CC(O)C12 | true | CCC1CC2CC(C)C12 | N=C1CC2CCC12 | 127.143 | 31.4423 | 0.2173 | 3 | 2 |
126,021 | 3.03013 | 1.63719 | 1.11309 | 5.3663 | 70.58 | -0.2354 | -0.0285 | 0.2068 | 1,048.3877 | 0.126371 | -434.026139 | -434.018844 | -434.0179 | -434.057906 | 28.043 | CC1CNC2=NON=C12 | CC1CNc2nonc21 | false | CC1CCC2CCCC12 | C1Cc2nonc2N1 | 125.131 | 31.2027 | 0.5986 | 4 | 1 |
26,705 | 2.28016 | 1.59474 | 0.94796 | 2.4263 | 68.31 | -0.1629 | 0.0449 | 0.2078 | 1,170.7568 | 0.124647 | -471.212353 | -471.202808 | -471.201863 | -471.245893 | 35.456 | NC1=C(O)C(N)=C(O)N1 | Nc1[nH]c(O)c(N)c1O | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 129.119 | 32.9471 | -0.4097 | 4 | 5 |
95,171 | 2.59383 | 1.54687 | 1.1457 | 1.5986 | 78.87 | -0.2437 | 0.0846 | 0.3283 | 1,152.8193 | 0.182231 | -424.228345 | -424.219654 | -424.218709 | -424.261167 | 34.12 | CC1OCC2CC2(C)O1 | CC1OCC2CC2(C)O1 | true | CC1CCC2CC2(C)C1 | C1OCC2CC2O1 | 128.171 | 33.011 | 1.1578 | 2 | 0 |
35,351 | 3.93416 | 1.39085 | 1.25613 | 3.8434 | 71.18 | -0.2503 | -0.014 | 0.2363 | 985.8436 | 0.11272 | -416.630435 | -416.623563 | -416.622619 | -416.661646 | 27.184 | N#CC1OC23CN(C2)C13 | N#CC1OC23CN(C2)C13 | true | CCC1CC23CC(C2)C13 | C1OC23CN(C2)C13 | 122.127 | 28.578 | -0.65462 | 3 | 0 |
72,036 | 2.38206 | 2.01652 | 1.51435 | 1.9351 | 73.41 | -0.2308 | 0.0853 | 0.3161 | 962.5224 | 0.159985 | -423.0286 | -423.020939 | -423.019995 | -423.060217 | 30.738 | CC12CC3OC1C2(C)O3 | CC12CC3OC1C2(C)O3 | true | CC12CC3CC1C2(C)C3 | C1C2OC3C1C3O2 | 126.155 | 30.875 | 0.9102 | 2 | 0 |
2,126 | 3.86814 | 3.72985 | 1.92253 | 4.3657 | 40.67 | -0.2903 | -0.0799 | 0.2104 | 581.7938 | 0.055819 | -416.384141 | -416.378737 | -416.377793 | -416.413665 | 18.463 | O=C1OCOC1=O | O=C1OCOC1=O | true | CC1CCCC1C | O=C1OCOC1=O | 102.045 | 17.051 | -0.9561 | 4 | 0 |
47,162 | 2.301 | 1.88838 | 1.10448 | 3.3599 | 78.33 | -0.2175 | -0.0157 | 0.2019 | 1,083.6895 | 0.149164 | -401.943052 | -401.935394 | -401.93445 | -401.975555 | 29.69 | O=C1CCC=C2CNC12 | O=C1CCC=C2CNC12 | true | CC1CCCC2CCC12 | O=C1CCC=C2CNC12 | 123.155 | 34.1147 | 0.2475 | 2 | 1 |
9,848 | 3.38352 | 1.42098 | 1.15377 | 1.7455 | 74.42 | -0.2366 | 0.0563 | 0.2929 | 1,125.3249 | 0.187322 | -366.241398 | -366.231793 | -366.230849 | -366.275478 | 35.433 | CCC(O)C1(C)CN1 | CCC(O)C1(C)CN1 | true | CCC(C)C1(C)CC1 | C1CN1 | 115.176 | 32.7055 | 0.1192 | 2 | 2 |
31,153 | 2.01546 | 1.77219 | 1.00296 | 1.5235 | 80.21 | -0.1729 | 0.0542 | 0.2272 | 1,202.9404 | 0.158937 | -419.226868 | -419.216882 | -419.215938 | -419.261458 | 36.113 | COC1=C(C)NC=C1N | COc1c(N)c[nH]c1C | false | CCC1C(C)CCC1C | c1cc[nH]c1 | 126.159 | 36.4941 | 0.91392 | 2 | 2 |
3,707 | 7.7438 | 2.01847 | 1.61953 | 3.6044 | 56.97 | -0.2139 | 0.0205 | 0.2344 | 738.1728 | 0.102364 | -340.641866 | -340.635241 | -340.634297 | -340.67209 | 24.35 | CC1=NOC(N)=C1 | Cc1cc(N)on1 | false | CC1CCC(C)C1 | c1cnoc1 | 98.105 | 25.6524 | 0.56522 | 3 | 1 |
83,370 | 2.15534 | 1.96894 | 1.56179 | 1.8904 | 69.24 | -0.2506 | 0.0504 | 0.301 | 958.6579 | 0.16028 | -460.164663 | -460.156728 | -460.155783 | -460.196547 | 31.481 | CC1C2OCC1(O)CO2 | CC1C2OCC1(O)CO2 | true | CC1C2CCC1(C)CC2 | C1OC2CC1CO2 | 130.143 | 29.8058 | -0.2599 | 3 | 1 |
116,672 | 2.24563 | 0.95375 | 0.69884 | 2.5686 | 81.67 | -0.2432 | -0.0243 | 0.2189 | 1,649.7759 | 0.166686 | -440.287975 | -440.276981 | -440.276037 | -440.325703 | 36.886 | CCC(C=O)N=COC | CCC(C=O)N=COC | true | CCCCC(CC)CC | 129.159 | 35.644 | 0.6386 | 3 | 0 | |
12,802 | 3.43605 | 2.03206 | 1.54947 | 1.2516 | 72.31 | -0.2293 | 0.0291 | 0.2584 | 865.5364 | 0.154609 | -347.803776 | -347.796381 | -347.795436 | -347.835055 | 29.123 | OC12CC1CC=CC2 | OC12CC=CCC1C2 | false | CC12CCCCC1C2 | C1=CCC2CC2C1 | 110.156 | 31.4308 | 1.0874 | 1 | 1 |
66,189 | 2.46752 | 1.61058 | 1.34602 | 1.4301 | 76.28 | -0.2345 | 0.0149 | 0.2494 | 1,048.9002 | 0.158241 | -423.006533 | -422.998063 | -422.997119 | -423.039593 | 32.152 | CC1(OCC=C1)C1CO1 | CC1(C2CO2)C=CCO1 | false | CC1(C2CC2)CCCC1 | C1=CC(C2CO2)OC1 | 126.155 | 33.237 | 0.7303 | 2 | 0 |
107,503 | 2.06679 | 1.92204 | 1.26473 | 1.8538 | 68 | -0.2569 | 0.0606 | 0.3175 | 1,023.8379 | 0.13461 | -458.889405 | -458.881358 | -458.880414 | -458.921984 | 30.759 | OCC12OC1CC21CO1 | OCC12OC1CC21CO1 | true | CCC12CC1CC21CC1 | C1OC12CC1OC12 | 128.127 | 27.9898 | -0.711 | 3 | 1 |
126,539 | 3.21995 | 0.99492 | 0.80768 | 3.3979 | 77.91 | -0.2302 | 0.008 | 0.2382 | 1,440.3077 | 0.15983 | -419.212546 | -419.203423 | -419.202479 | -419.246941 | 33.602 | CCCC1=CON=C1N | CCCc1conc1N | false | CCCC1CCCC1C | c1cnoc1 | 126.159 | 34.9104 | 1.2093 | 3 | 1 |
31,006 | 3.1738 | 1.19238 | 0.8906 | 0.8655 | 67.81 | -0.2144 | 0.0214 | 0.2358 | 1,247.4437 | 0.124118 | -475.062007 | -475.053309 | -475.052365 | -475.095574 | 31.669 | CC1=C(CO)N=C(O)O1 | Cc1oc(O)nc1CO | false | CCC1CC(C)CC1C | c1cocn1 | 129.115 | 28.8276 | 0.18092 | 4 | 2 |
90,486 | 2.90934 | 1.23098 | 1.04721 | 1.4837 | 82.97 | -0.2277 | 0.0872 | 0.3149 | 1,243.7464 | 0.182432 | -387.031651 | -387.023119 | -387.022175 | -387.06506 | 33.177 | CC1OC2C(C3CC3)C12 | CC1OC2C(C3CC3)C12 | true | CC1CC2C1C2C1CC1 | C1CC1C1C2COC21 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
36,686 | 4.93394 | 0.7447 | 0.71206 | 2.168 | 81.2 | -0.2527 | 0.0563 | 0.309 | 1,592.1782 | 0.15769 | -385.815696 | -385.80687 | -385.805926 | -385.849927 | 33.071 | C#CCCC1CC2OC12 | C#CCCC1CC2OC12 | true | CCCCC1CC2CC12 | C1CC2OC12 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
127,340 | 4.66463 | 0.92251 | 0.87293 | 3.3895 | 76.87 | -0.2542 | 0.0072 | 0.2614 | 1,354.7976 | 0.124542 | -396.923262 | -396.914578 | -396.913633 | -396.957861 | 30.688 | CN1C=NC(CC#C)=N1 | C#CCc1ncn(C)n1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 121.143 | 33.54 | -0.0092 | 3 | 0 |
123,242 | 6.01917 | 0.44206 | 0.42582 | 1.9461 | 78.19 | -0.2556 | -0.0256 | 0.2301 | 2,482.0264 | 0.179494 | -461.35786 | -461.346917 | -461.345973 | -461.396202 | 36.86 | OCCOCCCC=O | O=CCCCOCCO | false | CCCCCCCCC | 132.159 | 33.2028 | -0.0256 | 3 | 1 | |
84,883 | 2.16498 | 1.75612 | 1.23699 | 1.6943 | 83.46 | -0.241 | 0.0266 | 0.2676 | 1,109.8606 | 0.183403 | -387.092965 | -387.084558 | -387.083614 | -387.125636 | 33.204 | CC1C=CCCC11CO1 | CC1C=CCCC12CO2 | false | CC1CCCCC12CC2 | C1=CCC2(CC1)CO2 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
86,815 | 3.71502 | 0.82966 | 0.77652 | 3.0151 | 83.74 | -0.2215 | -0.0095 | 0.212 | 1,567.5547 | 0.19193 | -404.346324 | -404.336133 | -404.335188 | -404.382615 | 36.506 | CC1CN(CC(C)=O)C1 | CC(=O)CN1CC(C)C1 | false | CC(C)CC1CC(C)C1 | C1CNC1 | 127.187 | 36.285 | 0.5271 | 2 | 0 |
105,361 | 2.88292 | 1.34226 | 1.12557 | 2.0389 | 71.74 | -0.2472 | -0.0406 | 0.2067 | 1,115.0405 | 0.147265 | -439.035183 | -439.026837 | -439.025893 | -439.068198 | 31.512 | OCC1(CN2CC12)C=O | O=CC1(CO)CN2CC21 | false | CCC1(CC)CC2CC21 | C1CN2CC12 | 127.143 | 30.9438 | -1.1382 | 3 | 1 |
112,453 | 2.04011 | 1.49271 | 0.95422 | 3.722 | 68.38 | -0.2369 | 0.033 | 0.2699 | 1,215.7335 | 0.147971 | -476.257652 | -476.248586 | -476.247642 | -476.291692 | 33.453 | OCC1NC(=O)CC1O | O=C1CC(O)C(CO)N1 | false | CCC1CC(C)CC1C | O=C1CCCN1 | 131.131 | 29.6403 | -1.7719 | 3 | 3 |
71,568 | 3.09986 | 1.70492 | 1.52125 | 3.1167 | 64.1 | -0.2298 | -0.0348 | 0.195 | 900.3168 | 0.112052 | -457.713422 | -457.706537 | -457.705593 | -457.744527 | 27.167 | CC12OC3C1OC2C3=O | CC12OC3C(=O)C1OC32 | false | CC1C2CC3(C)C1CC23 | O=C1C2OC3C1OC23 | 126.111 | 26.946 | -0.506 | 3 | 0 |
21,143 | 5.03941 | 1.68719 | 1.27398 | 2.7609 | 70.87 | -0.2322 | -0.0735 | 0.1587 | 912.5971 | 0.107177 | -378.698244 | -378.691111 | -378.690167 | -378.729974 | 25.673 | CN=C1ON=CC=C1 | CN=c1cccno1 | false | CCC1CCCCC1 | N=c1cccno1 | 110.116 | 27.99 | 0.2051 | 3 | 0 |
10,271 | 2.7149 | 1.62774 | 1.28947 | 2.0978 | 65.73 | -0.2167 | -0.0429 | 0.1738 | 1,005.2112 | 0.138148 | -400.991541 | -400.982245 | -400.981301 | -401.02561 | 31.97 | CN(C)C(C=O)C=O | CN(C)C(C=O)C=O | true | CCC(CC)C(C)C | 115.132 | 29.603 | -0.6856 | 3 | 0 | |
18,416 | 3.35858 | 2.04541 | 1.66324 | 3.6861 | 63.84 | -0.2514 | -0.0212 | 0.2302 | 788.8178 | 0.094317 | -361.402185 | -361.395336 | -361.394392 | -361.433233 | 25.83 | O=C1CC2C(C#C)N12 | C#CC1C2CC(=O)N12 | false | CCC1C2CC(C)C12 | O=C1CC2CN12 | 107.112 | 27.872 | -0.3973 | 1 | 0 |
7,107 | 4.81794 | 0.83891 | 0.7728 | 2.6221 | 70.45 | -0.2488 | -0.0379 | 0.2109 | 1,490.832 | 0.150235 | -384.975609 | -384.966051 | -384.965107 | -385.011701 | 32.339 | CCCC(=O)CC=O | CCCC(=O)CC=O | true | CCCC(C)CCC | 114.144 | 30.596 | 0.9446 | 2 | 0 | |
46,951 | 2.8339 | 1.88141 | 1.40321 | 4.7255 | 71.46 | -0.2412 | 0.011 | 0.2522 | 929.8072 | 0.139813 | -418.000309 | -417.993567 | -417.992623 | -418.031402 | 27.166 | O=C1NCC2CN3C2C13 | O=C1NCC2CN3C1C23 | false | CC1CCC2CC3C1C23 | O=C1NCC2CN3C1C23 | 124.143 | 30.7817 | -1.2012 | 2 | 1 |
80,571 | 2.32413 | 1.37984 | 1.16001 | 1.2501 | 85.21 | -0.2429 | 0.0744 | 0.3173 | 1,226.9095 | 0.205881 | -388.296876 | -388.287486 | -388.286542 | -388.330531 | 36.812 | CC1CC2C(O)C2(C)C1 | CC1CC2C(O)C2(C)C1 | true | CC1CC2C(C)C2(C)C1 | C1CC2CC2C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
45,738 | 2.94181 | 1.58649 | 1.21108 | 4.2568 | 70.04 | -0.2248 | -0.0204 | 0.2044 | 1,010.8042 | 0.125439 | -437.901619 | -437.893955 | -437.893011 | -437.934272 | 28.548 | O=C1NC=CC11COC1 | O=C1NC=CC12COC2 | false | CC1CCCC12CCC2 | O=C1NC=CC12COC2 | 125.127 | 30.5347 | -0.3535 | 2 | 1 |
108,254 | 2.36569 | 1.30541 | 1.28626 | 1.1367 | 84.96 | -0.2424 | 0.0766 | 0.319 | 1,199.8104 | 0.204741 | -388.274948 | -388.265216 | -388.264272 | -388.310026 | 36.999 | CCC12CCC1(O)CC2 | CCC12CCC1(O)CC2 | true | CCC12CCC1(C)CC2 | C1CC2CCC12 | 126.199 | 36.1418 | 1.7015 | 1 | 1 |
70,111 | 2.42135 | 1.67258 | 1.24361 | 5.2513 | 77.05 | -0.2488 | -0.01 | 0.2388 | 1,041.9098 | 0.136895 | -380.868319 | -380.860386 | -380.859442 | -380.900677 | 30.459 | CC12NC1C=CC2C#N | CC12NC1C=CC2C#N | true | CCC1CCC2CC12C | C1=CC2NC2C1 | 120.155 | 33.5717 | 0.42648 | 2 | 1 |
112,384 | 3.28958 | 1.2111 | 0.92106 | 1.7539 | 67.18 | -0.2508 | -0.0261 | 0.2248 | 1,216.5137 | 0.124364 | -475.091845 | -475.083408 | -475.082463 | -475.125839 | 30.199 | COC1CC(=O)NC1=O | COC1CC(=O)NC1=O | true | CCC1CC(C)CC1C | O=C1CCC(=O)N1 | 129.115 | 28.5637 | -0.9521 | 3 | 1 |
13,099 | 3.73855 | 1.44956 | 1.17542 | 3.5846 | 62.17 | -0.2702 | 0.0013 | 0.2715 | 1,012.6171 | 0.129457 | -420.883123 | -420.875098 | -420.874153 | -420.916769 | 28.503 | OC1CCC1OC=O | O=COC1CCC1O | false | CCCC1CCC1C | C1CCC1 | 116.116 | 26.1778 | -0.3173 | 3 | 1 |
47,286 | 3.42345 | 1.36493 | 1.06392 | 3.2757 | 62.4 | -0.2943 | -0.0985 | 0.1958 | 1,046.4696 | 0.090195 | -493.758577 | -493.751479 | -493.750535 | -493.790695 | 25.996 | O=C1OCOC(=O)C=C1 | O=C1C=CC(=O)OCO1 | false | CC1CCCC(C)CC1 | O=C1C=CC(=O)OCO1 | 128.083 | 26.191 | -0.3999 | 4 | 0 |
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