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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
9,463 | 2.60713 | 1.90813 | 1.69396 | 2.2023 | 66.31 | -0.2476 | -0.0505 | 0.1971 | 872.2159 | 0.127885 | -383.76341 | -383.755101 | -383.754156 | -383.796431 | 29.481 | CC1(CCC1=O)C=O | CC1(C=O)CCC1=O | false | CCC1(C)CCC1C | O=C1CCC1 | 112.128 | 28.412 | 0.5545 | 2 | 0 |
5,165 | 8.23186 | 1.28429 | 1.11096 | 2.4095 | 59.19 | -0.2391 | -0.0111 | 0.228 | 982.6666 | 0.084916 | -414.680455 | -414.673808 | -414.672864 | -414.712247 | 23.112 | N=COC1=NC=CO1 | N=COc1ncco1 | false | CCCC1CCCC1 | c1cocn1 | 112.088 | 25.9147 | 0.66047 | 4 | 1 |
35,464 | 3.20418 | 1.46658 | 1.37577 | 4.1678 | 79.14 | -0.2527 | 0.0039 | 0.2566 | 998.4812 | 0.151496 | -364.84046 | -364.833558 | -364.832614 | -364.871704 | 28.141 | N#CC1CC2CC1C=C2 | N#CC1CC2C=CC1C2 | false | CCC1CC2CCC1C2 | C1=CC2CCC1C2 | 119.167 | 34.457 | 1.72218 | 1 | 0 |
39,820 | 2.78103 | 1.60832 | 1.53001 | 1.5991 | 74.73 | -0.2295 | 0.0692 | 0.2987 | 972.9261 | 0.162525 | -419.1392 | -419.131982 | -419.131038 | -419.170602 | 29.18 | C1NC11C2COCC1N2 | C1OCC2NC1C21CN1 | false | C1CC2CC(C1)C21CC1 | C1OCC2NC1C21CN1 | 126.159 | 32.2644 | -1.301 | 3 | 2 |
34,452 | 3.55976 | 1.47511 | 1.24321 | 2.1884 | 82.05 | -0.2282 | 0.0399 | 0.2681 | 1,035.2697 | 0.149055 | -364.741582 | -364.734333 | -364.733388 | -364.772884 | 29.786 | C#CC12CCC3CN1C23 | C#CC12CCC3CN1C32 | false | CCC12CCC3CC1C32 | C1CC2C3C1CN23 | 119.167 | 34.782 | 0.4662 | 1 | 0 |
49,461 | 2.90393 | 1.25266 | 1.12098 | 3.8934 | 69.98 | -0.2463 | -0.0321 | 0.2142 | 1,110.1377 | 0.125183 | -437.92221 | -437.914549 | -437.913605 | -437.954864 | 28.88 | O=CC1C2CC(=O)NC12 | O=CC1C2CC(=O)NC12 | true | CCC1C2CC(C)CC12 | O=C1CC2CC2N1 | 125.127 | 29.5917 | -0.6802 | 2 | 1 |
50,302 | 3.32158 | 1.49478 | 1.13117 | 5.7319 | 71.02 | -0.2547 | -0.024 | 0.2307 | 1,043.5572 | 0.126453 | -434.076361 | -434.068951 | -434.068007 | -434.108495 | 27.895 | N=C1N2CC2CN1C=O | N=C1N(C=O)CC2CN12 | false | CCC1CC2CC2C1C | N=C1NCC2CN12 | 125.131 | 30.9907 | -0.92263 | 2 | 1 |
21,820 | 3.92152 | 2.06053 | 1.35077 | 0.7355 | 47.32 | -0.3175 | -0.096 | 0.2215 | 780.7822 | 0.047857 | -466.641065 | -466.634905 | -466.633961 | -466.671816 | 21.031 | O=CN1N=NOC1=O | O=Cn1nnoc1=O | false | CCC1CCCC1C | O=c1[nH]nno1 | 115.048 | 20.7065 | -1.7304 | 6 | 0 |
29,455 | 3.427 | 1.61003 | 1.10289 | 1.6354 | 72.15 | -0.2054 | 0.0194 | 0.2248 | 1,039.9727 | 0.114303 | -420.656772 | -420.649755 | -420.648811 | -420.688138 | 27.192 | CC1=COC2=C1C=CO2 | Cc1coc2occc12 | false | CC1CCC2CCCC12 | c1cc2ccoc2o1 | 122.123 | 33.217 | 2.33422 | 2 | 0 |
17,989 | 3.92358 | 1.77604 | 1.51438 | 2.5588 | 67.83 | -0.2327 | 0.019 | 0.2516 | 859.0331 | 0.13255 | -342.750806 | -342.743933 | -342.742989 | -342.782711 | 25.598 | N#CC1CN2CCC12 | N#CC1CN2CCC12 | true | CCC1CC2CCC12 | C1CN2CCC12 | 108.144 | 29.081 | 0.21408 | 2 | 0 |
87,117 | 2.04358 | 1.53569 | 1.24429 | 2.7734 | 81.19 | -0.2481 | 0.0653 | 0.3134 | 1,175.2422 | 0.2029 | -425.413264 | -425.402883 | -425.401939 | -425.447195 | 41.111 | CC(C)(O)C1(C)CC1O | CC(C)(O)C1(C)CC1O | true | CC1CC1(C)C(C)(C)C | C1CC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
98,441 | 2.89798 | 1.06739 | 1.02598 | 3.3283 | 83.25 | -0.2364 | 0.038 | 0.2744 | 1,338.4437 | 0.193342 | -404.377902 | -404.367589 | -404.366645 | -404.413876 | 37.234 | CNC(=O)C1(C)CCC1 | CNC(=O)C1(C)CCC1 | true | CCC(C)C1(C)CCC1 | C1CCC1 | 127.187 | 36.0247 | 0.9226 | 1 | 1 |
119,853 | 4.03191 | 0.86295 | 0.78093 | 2.7936 | 81.51 | -0.2264 | 0.0191 | 0.2455 | 1,495.7824 | 0.171884 | -403.124341 | -403.115578 | -403.114634 | -403.158494 | 32.868 | OCCC1=CCC2NC12 | OCCC1=CCC2NC12 | true | CCCC1CCC2CC12 | C1=CC2NC2C1 | 125.171 | 35.1145 | 0.0393 | 2 | 2 |
105,887 | 2.03094 | 1.47928 | 1.27445 | 1.9994 | 78.71 | -0.2272 | 0.0782 | 0.3054 | 1,168.4194 | 0.180061 | -424.172998 | -424.163263 | -424.162319 | -424.207296 | 36.021 | COC12C(C)C1OC2C | COC12C(C)OC1C2C | false | CCC12C(C)CC1C2C | C1OC2CC12 | 128.171 | 33.239 | 0.8086 | 2 | 0 |
83,808 | 2.18566 | 1.81155 | 1.27284 | 1.9782 | 77.15 | -0.2215 | 0.0134 | 0.2349 | 1,061.6785 | 0.159566 | -423.011125 | -423.002864 | -423.00192 | -423.043723 | 32.198 | CC1=CCOC2C(O)C12 | CC1=CCOC2C(O)C12 | true | CC1CCCC2C(C)C12 | C1=CC2CC2OC1 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
106,051 | 2.60731 | 1.64935 | 1.30968 | 1.2561 | 74.98 | -0.2348 | 0.0741 | 0.3089 | 1,039.4333 | 0.158758 | -422.958136 | -422.949799 | -422.948855 | -422.990894 | 32.115 | COC12C3CC(C13)C2O | COC12C(O)C3CC1C32 | false | CCC12C(C)C3CC1C32 | C1C2CC3C1C23 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
14,834 | 2.98278 | 1.67465 | 1.13748 | 1.7559 | 71.89 | -0.2246 | 0.026 | 0.2506 | 1,073.5854 | 0.152728 | -381.09313 | -381.084035 | -381.083091 | -381.127835 | 31.261 | COC1CNC1=NC | CN=C1NCC1OC | false | CCC1CCC1CC | N=C1CCN1 | 114.148 | 32.1587 | -0.3671 | 2 | 1 |
41,763 | 2.57711 | 2.08523 | 1.59478 | 1.2876 | 78.43 | -0.2329 | 0.0286 | 0.2614 | 913.8505 | 0.163138 | -385.888283 | -385.88163 | -385.880686 | -385.919181 | 27.694 | C1OC2C3CC=CC1C23 | C1=CC2COC3C(C1)C23 | false | C1CC2CCC3C(C1)C23 | C1=CC2COC3C(C1)C23 | 122.167 | 33.967 | 1.2073 | 1 | 0 |
41,400 | 2.45747 | 1.95048 | 1.40078 | 1.4226 | 81.04 | -0.2397 | 0.0891 | 0.3288 | 1,006.8714 | 0.185398 | -387.07924 | -387.071934 | -387.07099 | -387.11074 | 30.141 | C1CC23CCC2OCC13 | C1CC23CCC2OCC13 | true | C1CC2CCC23CCC13 | C1CC23CCC2OCC13 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
106,982 | 2.97587 | 1.2532 | 0.98319 | 3.6298 | 72.85 | -0.2332 | -0.0175 | 0.2157 | 1,218.6285 | 0.146523 | -439.051743 | -439.042695 | -439.041751 | -439.08562 | 33.18 | CC1C2NC2(CO)C1=O | CC1C(=O)C2(CO)NC12 | false | CCC12CC1C(C)C2C | O=C1CC2NC12 | 127.143 | 30.9115 | -1.0919 | 3 | 2 |
85,592 | 2.92814 | 1.39897 | 0.98452 | 0.8727 | 69.68 | -0.2427 | -0.0342 | 0.2085 | 1,156.0268 | 0.136853 | -455.205287 | -455.196682 | -455.195738 | -455.239151 | 31.002 | CN1CC(=O)CNC1=O | CN1CC(=O)CNC1=O | true | CC1CCC(C)C(C)C1 | O=C1CNC(=O)NC1 | 128.131 | 31.0357 | -0.7895 | 2 | 1 |
118,910 | 2.54351 | 1.05088 | 0.96248 | 2.1905 | 75.81 | -0.261 | 0.0264 | 0.2874 | 1,333.3138 | 0.16994 | -440.281041 | -440.271273 | -440.270329 | -440.315959 | 35.477 | CC1(CCO)COC1=N | CC1(CCO)COC1=N | true | CCCC1(C)CCC1C | N=C1CCO1 | 129.159 | 33.4885 | 0.38257 | 3 | 2 |
38,203 | 3.42777 | 1.92692 | 1.57043 | 1.166 | 67.21 | -0.2549 | 0.0004 | 0.2553 | 847.6292 | 0.127444 | -437.85204 | -437.846121 | -437.845177 | -437.882043 | 25.012 | C1C2CC11N=COC1O2 | C1=NC23CC(C2)OC3O1 | false | C1CC2CC3CC2(C1)C3 | C1=NC23CC(C2)OC3O1 | 125.127 | 30.203 | 0.3024 | 3 | 0 |
108,609 | 2.86237 | 1.21733 | 0.874 | 6.0016 | 88.16 | -0.2016 | -0.0041 | 0.1975 | 1,338.5623 | 0.17073 | -403.205609 | -403.195784 | -403.19484 | -403.24064 | 35.09 | CNC1=C(C)C(=O)CC1 | CNC1=C(C)C(=O)CC1 | true | CCC1CCC(C)C1C | O=C1C=CCC1 | 125.171 | 36.0007 | 0.8427 | 2 | 1 |
1,729 | 5.44239 | 1.43466 | 1.26723 | 0.0587 | 74.05 | -0.225 | 0.0633 | 0.2883 | 1,008.4572 | 0.146569 | -272.55467 | -272.546237 | -272.545293 | -272.588649 | 29.648 | CC#CC1(C)CC1 | CC#CC1(C)CC1 | true | CCCC1(C)CC1 | C1CC1 | 94.157 | 30.791 | 1.8098 | 0 | 0 |
30,319 | 3.06931 | 1.61065 | 1.12606 | 1.2759 | 74.79 | -0.2161 | 0.0146 | 0.2306 | 1,063.3472 | 0.137539 | -421.845856 | -421.838356 | -421.837412 | -421.878048 | 28.573 | CC1OCC2=C1OC=C2 | CC1OCc2ccoc21 | false | CC1CCC2CCCC12 | c1cc2c(o1)COC2 | 124.139 | 31.912 | 1.8708 | 2 | 0 |
48,692 | 2.88039 | 1.18828 | 0.98221 | 4.9984 | 75.38 | -0.2622 | -0.0363 | 0.2259 | 1,194.8857 | 0.124114 | -400.746662 | -400.738659 | -400.737715 | -400.779676 | 29.574 | O=CC12CC1C(C2)C#N | N#CC1CC2(C=O)CC12 | false | CCC1CC2(CC)CC12 | C1CC2CC12 | 121.139 | 30.324 | 0.73508 | 2 | 0 |
58,490 | 2.24315 | 1.26598 | 1.07283 | 1.4167 | 78.31 | -0.2587 | 0.0206 | 0.2792 | 1,236.8682 | 0.154918 | -422.973274 | -422.963063 | -422.962119 | -423.008064 | 37.806 | CC(O)C1(C)OC1C#C | C#CC1OC1(C)C(C)O | false | CCC1CC1(C)C(C)C | C1CO1 | 126.155 | 33.7918 | 0.1579 | 2 | 1 |
82,487 | 3.29141 | 1.52555 | 1.43698 | 0.6498 | 78.15 | -0.2077 | 0.0717 | 0.2794 | 1,019.4942 | 0.170988 | -403.08804 | -403.08015 | -403.079205 | -403.119886 | 31.662 | CC1C2OC3(C)CN1C23 | CC1C2OC3(C)CN1C23 | true | CC1C2CC3(C)CC1C23 | C1C2OC3CN1C23 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
117,482 | 6.08747 | 0.60715 | 0.56653 | 5.0325 | 67.15 | -0.2684 | -0.0376 | 0.2308 | 1,855.534 | 0.132222 | -496.124517 | -496.11435 | -496.113406 | -496.161393 | 33.949 | OCCC(=O)COC=O | O=COCC(=O)CCO | false | CCCCC(C)CCC | 132.115 | 28.7258 | -0.8891 | 4 | 1 | |
23,129 | 2.75184 | 1.20632 | 0.89457 | 1.4263 | 76.62 | -0.1889 | -0.0143 | 0.1745 | 1,261.6528 | 0.136469 | -455.107361 | -455.098697 | -455.097753 | -455.140805 | 32.427 | OCC1NC=CC1=NO | OCC1NC=CC1=NO | true | CCC1CCCC1CC | N=C1C=CNC1 | 128.131 | 32.371 | -0.7056 | 4 | 3 |
69,576 | 2.92648 | 1.50781 | 1.18471 | 2.8703 | 67.07 | -0.2369 | -0.0294 | 0.2075 | 1,027.8718 | 0.110536 | -457.714171 | -457.706122 | -457.705178 | -457.746801 | 29.941 | OC12CC1C1(CO1)C2=O | O=C1C2(O)CC2C12CO2 | false | CC1C2(C)CC2C12CC2 | O=C1C2CC2C12CO2 | 126.111 | 26.7468 | -0.9109 | 3 | 1 |
13,300 | 5.8389 | 1.28091 | 1.1198 | 1.3319 | 66.71 | -0.2507 | 0.0198 | 0.2704 | 1,026.2411 | 0.118975 | -362.64175 | -362.634262 | -362.633318 | -362.674273 | 26.989 | C#CCC1CN=CO1 | C#CCC1CN=CO1 | true | CCCC1CCCC1 | C1=NCCO1 | 109.128 | 31.682 | 0.4368 | 2 | 0 |
99,587 | 2.46017 | 1.16187 | 0.90639 | 3.2433 | 70.63 | -0.2594 | -0.0514 | 0.208 | 1,289.3255 | 0.134016 | -455.147806 | -455.138011 | -455.137067 | -455.182929 | 34.118 | CNC(C#N)C(O)C=O | CNC(C#N)C(O)C=O | true | CCC(C)C(CC)CC | 128.131 | 30.5315 | -1.34222 | 4 | 2 | |
53,233 | 2.44614 | 1.02091 | 0.99117 | 1.6962 | 87.28 | -0.2397 | 0.0445 | 0.2842 | 1,395.7223 | 0.180803 | -387.062491 | -387.052158 | -387.051214 | -387.098846 | 37.195 | CC#CC1CC(C)C1O | CC#CC1CC(C)C1O | true | CCCC1CC(C)C1C | C1CCC1 | 124.183 | 36.7278 | 1.0266 | 1 | 1 |
15,169 | 4.78681 | 0.98878 | 0.85848 | 1.4827 | 71.98 | -0.247 | 0.0214 | 0.2685 | 1,342.8164 | 0.153129 | -381.0771 | -381.068102 | -381.067157 | -381.111845 | 30.767 | COC=NCC1CN1 | COC=NCC1CN1 | true | CCCCCC1CC1 | C1CN1 | 114.148 | 32.1587 | -0.3671 | 3 | 1 |
39,444 | 2.3916 | 1.86064 | 1.28889 | 1.9145 | 81.26 | -0.2518 | 0.0797 | 0.3315 | 1,054.2186 | 0.185274 | -387.083371 | -387.075939 | -387.074994 | -387.114896 | 30.781 | C1CC23OC2CCCC13 | C1CC2CCC23OC3C1 | false | C1CC2CCC23CC3C1 | C1CC2CCC23OC3C1 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
59,765 | 2.49655 | 1.25134 | 0.94278 | 2.2806 | 81.2 | -0.238 | 0.0654 | 0.3034 | 1,327.0572 | 0.205212 | -425.437822 | -425.427845 | -425.426901 | -425.47279 | 37.452 | CC(O)C1CCOC1C | CC(O)C1CCOC1C | true | CC(C)C1CCCC1C | C1CCOC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
49,931 | 4.81223 | 0.94253 | 0.86782 | 3.368 | 75.74 | -0.2541 | -0.0303 | 0.2237 | 1,294.3699 | 0.112606 | -416.802736 | -416.79446 | -416.793516 | -416.836921 | 29.451 | O=CN1CC(N=C1)C#C | C#CC1CN(C=O)C=N1 | false | CCC1CCC(CC)C1 | C1=NCCN1 | 122.127 | 33.883 | -0.5115 | 2 | 0 |
102,899 | 2.09518 | 0.9867 | 0.70238 | 5.962 | 74.44 | -0.2621 | 0.0027 | 0.2648 | 1,539.3054 | 0.13638 | -414.188156 | -414.178344 | -414.1774 | -414.223829 | 33.956 | NCC(NCC#N)C#N | N#CCNC(C#N)CN | false | CCCCC(CC)CC | 124.147 | 32.0711 | -1.04954 | 4 | 2 | |
1,930 | 3.5959 | 2.77449 | 2.16591 | 1.7772 | 64.57 | -0.224 | 0.0877 | 0.3117 | 706.6212 | 0.147212 | -309.68728 | -309.680011 | -309.679067 | -309.717983 | 27.425 | CC12CC1(C)OC2 | CC12COC1(C)C2 | false | CC12CCC1(C)C2 | C1OC2CC12 | 98.145 | 27.081 | 1.1853 | 1 | 0 |
119,797 | 5.00008 | 0.84524 | 0.77334 | 1.5038 | 82.26 | -0.2225 | 0.0208 | 0.2433 | 1,520.7512 | 0.171305 | -403.116273 | -403.107558 | -403.106614 | -403.150267 | 32.387 | COCC1=CC2NC2C1 | COCC1=CC2NC2C1 | true | CCCC1CC2CC2C1 | C1=CC2NC2C1 | 125.171 | 35.2877 | 0.3033 | 2 | 1 |
100,662 | 2.51725 | 1.02578 | 0.90215 | 2.6717 | 89.13 | -0.244 | -0.016 | 0.228 | 1,467.5462 | 0.225165 | -389.51497 | -389.503302 | -389.502358 | -389.551863 | 42.556 | CCC(C)C(C)(C)C=O | CCC(C)C(C)(C)C=O | true | CCC(C)C(C)(C)CC | 128.215 | 39.3 | 2.2576 | 1 | 0 | |
28,774 | 3.39667 | 1.70579 | 1.14364 | 2.2844 | 75.86 | -0.188 | -0.0143 | 0.1738 | 992.9326 | 0.116178 | -416.858418 | -416.851728 | -416.850784 | -416.889374 | 26.483 | OC1=NC=C2C=CCN12 | Oc1ncc2n1CC=C2 | false | CC1CCC2CCCC12 | C1=Cc2cncn2C1 | 122.127 | 32.9258 | 0.6155 | 3 | 1 |
52,199 | 3.27488 | 0.76388 | 0.66681 | 2.304 | 80.57 | -0.2401 | -0.024 | 0.2161 | 1,645.8901 | 0.144433 | -401.886484 | -401.876848 | -401.875904 | -401.922358 | 34.081 | O=CCCN1CC1C#C | C#CC1CN1CCC=O | false | CCCCC1CC1CC | C1CN1 | 123.155 | 34.875 | -0.1072 | 2 | 0 |
49,843 | 2.23668 | 1.65809 | 1.1329 | 3.791 | 64.86 | -0.2618 | -0.053 | 0.2087 | 1,048.5723 | 0.098486 | -473.823189 | -473.814917 | -473.813972 | -473.857044 | 28.708 | N=C1OC(C=O)C1C=O | N=C1OC(C=O)C1C=O | true | CCC1CC(C)C1CC | N=C1CCO1 | 127.099 | 28.2177 | -0.62353 | 4 | 1 |
117,627 | 1.88516 | 1.02124 | 0.78475 | 1.1185 | 84.66 | -0.247 | 0.0422 | 0.2892 | 1,599.3595 | 0.177494 | -424.190796 | -424.178896 | -424.177951 | -424.229587 | 40.567 | COCC(C)(O)C#CC | CC#CC(C)(O)COC | false | CCCC(C)(C)CCC | 128.171 | 35.9498 | 0.4071 | 2 | 1 | |
33,271 | 15.28294 | 0.44712 | 0.44681 | 5.3785 | 100.38 | -0.2701 | -0.0869 | 0.1832 | 2,251.2195 | 0.076743 | -398.284391 | -398.276068 | -398.275124 | -398.318526 | 28.373 | N#CC#CC#CC1CO1 | N#CC#CC#CC1CO1 | true | CCCCCCC1CC1 | C1CO1 | 117.107 | 30.905 | -0.08442 | 2 | 0 |
55,247 | 4.08163 | 0.9632 | 0.91447 | 6.0333 | 65.52 | -0.2628 | 0.0024 | 0.2652 | 1,268.6375 | 0.125174 | -475.104363 | -475.095868 | -475.094923 | -475.138679 | 30.441 | NC(=O)C1COC(=O)C1 | NC(=O)C1COC(=O)C1 | true | CC1CCC(C(C)C)C1 | O=C1CCCO1 | 129.115 | 28.2604 | -0.9652 | 3 | 1 |
56,528 | 2.68363 | 1.24561 | 1.06358 | 4.1452 | 71.03 | -0.2787 | 0.0005 | 0.2792 | 1,155.2846 | 0.119704 | -437.84969 | -437.839429 | -437.838485 | -437.884463 | 36.916 | CC(O)(C#N)C(O)C#C | C#CC(O)C(C)(O)C#N | false | CCC(C)C(C)(C)CC | 125.127 | 31.0766 | -0.74492 | 3 | 2 | |
91,730 | 2.58364 | 1.58229 | 1.47166 | 4.1913 | 70.18 | -0.2301 | -0.0088 | 0.2213 | 979.2417 | 0.150137 | -439.103501 | -439.096105 | -439.09516 | -439.135321 | 29.675 | OC1CC2NC1CC2=O | O=C1CC2NC1CC2O | false | CC1CC2CC1CC2C | O=C1CC2CCC1N2 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
57,497 | 4.05431 | 0.67103 | 0.66253 | 5.3834 | 93.71 | -0.2816 | -0.0374 | 0.2442 | 1,761.1635 | 0.168288 | -366.020049 | -366.009642 | -366.008697 | -366.055521 | 38.024 | CC(C)(C)CC#CC#N | CC(C)(C)CC#CC#N | true | CCCCCC(C)(C)C | 121.183 | 37.461 | 1.94958 | 1 | 0 | |
88,653 | 3.41989 | 1.08132 | 0.97907 | 4.4853 | 72.72 | -0.2419 | 0.0427 | 0.2846 | 1,237.3238 | 0.147557 | -439.086131 | -439.077617 | -439.076673 | -439.119791 | 32.225 | OC1CC1C1CC(=O)N1 | O=C1CC(C2CC2O)N1 | false | CC1CC(C2CC2C)C1 | O=C1CC(C2CC2)N1 | 127.143 | 30.6615 | -0.7443 | 2 | 2 |
112,243 | 1.97708 | 1.50333 | 0.93609 | 1.8485 | 74.38 | -0.2616 | -0.0379 | 0.2238 | 1,262.1984 | 0.145769 | -439.097397 | -439.08816 | -439.087216 | -439.132184 | 32.781 | CCC1OC(=N)C1C=O | CCC1OC(=N)C1C=O | true | CCC1CC(C)C1CC | N=C1CCO1 | 127.143 | 32.4447 | 0.58757 | 3 | 1 |
86,477 | 2.36711 | 1.3353 | 0.98548 | 4.5566 | 80.43 | -0.2373 | 0.0087 | 0.246 | 1,228.8183 | 0.134316 | -380.816015 | -380.806954 | -380.80601 | -380.849782 | 33.28 | CN1CC(C1)(C#C)C#N | C#CC1(C#N)CN(C)C1 | false | CCC1(CC)CC(C)C1 | C1CNC1 | 120.155 | 34.376 | 0.07498 | 2 | 0 |
101,271 | 2.60303 | 0.96407 | 0.86167 | 4.6327 | 83.71 | -0.2738 | 0.016 | 0.2898 | 1,464.4328 | 0.181821 | -383.267161 | -383.257086 | -383.256142 | -383.302702 | 36.492 | CCC(C)C1NC1C#N | CCC(C)C1NC1C#N | true | CCC(C)C1CC1CC | C1CN1 | 124.187 | 35.7797 | 0.89648 | 2 | 1 |
36,961 | 5.48948 | 0.54399 | 0.52109 | 1.7144 | 87.09 | -0.2616 | 0.0944 | 0.356 | 2,157.0523 | 0.205094 | -388.258066 | -388.248223 | -388.247278 | -388.294354 | 35.853 | C(CC1CC1)CC1CO1 | C(CC1CC1)CC1CO1 | true | C(CC1CC1)CC1CC1 | C(CC1CC1)CC1CO1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
76,752 | 2.16262 | 1.51702 | 1.31948 | 1.2633 | 84.44 | -0.2396 | 0.0749 | 0.3145 | 1,150.8142 | 0.204837 | -388.27002 | -388.260451 | -388.259506 | -388.303963 | 37.259 | CC1C(C)C2(O)CCC12 | CC1C(C)C2(O)CCC12 | true | CC1C(C)C2(C)CCC12 | C1CC2CCC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
91,546 | 2.8617 | 1.30576 | 1.07537 | 1.3326 | 82.84 | -0.2378 | 0.0784 | 0.3161 | 1,206.9982 | 0.182752 | -387.044307 | -387.035624 | -387.03468 | -387.07806 | 33.827 | OC1CC2CC12C1CC1 | OC1CC2CC12C1CC1 | true | CC1CC2CC12C1CC1 | C1CC1C12CCC1C2 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
31,614 | 3.09482 | 1.19844 | 0.91344 | 1.6373 | 72.48 | -0.1968 | 0.0145 | 0.2112 | 1,247.3386 | 0.136706 | -455.178781 | -455.169868 | -455.168924 | -455.212433 | 32.651 | CN1C=C(O)N=C1CO | Cn1cc(O)nc1CO | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 128.131 | 30.7956 | -0.382 | 4 | 2 |
69,254 | 2.628 | 1.5363 | 1.17879 | 2.1929 | 76.36 | -0.2362 | -0.0146 | 0.2216 | 1,096.7841 | 0.159252 | -423.043726 | -423.035504 | -423.034559 | -423.076369 | 32.024 | CC12CC1C(=O)CCO2 | CC12CC1C(=O)CCO2 | true | CC1CCCC2(C)CC12 | O=C1CCOC2CC12 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
11,274 | 5.26532 | 1.3467 | 1.12837 | 4.8916 | 69.27 | -0.246 | -0.0474 | 0.1986 | 1,026.6024 | 0.120451 | -358.869644 | -358.862163 | -358.861219 | -358.901535 | 27.168 | CC1CNC(=N1)C#N | CC1CNC(C#N)=N1 | false | CCC1CCC(C)C1 | C1=NCCN1 | 109.132 | 30.5127 | -0.09982 | 3 | 1 |
122,847 | 7.00482 | 0.51524 | 0.48576 | 1.0697 | 74.29 | -0.2488 | 0.0669 | 0.3156 | 2,224.7646 | 0.168901 | -477.458702 | -477.447432 | -477.446487 | -477.497291 | 37.239 | CNC(=O)OCCCO | CNC(=O)OCCCO | true | CCCCCC(C)CC | 133.147 | 32.1105 | -0.2752 | 3 | 2 | |
47,545 | 2.69584 | 1.5072 | 1.05609 | 4.4438 | 75.41 | -0.2545 | 0.013 | 0.2674 | 1,136.2704 | 0.161253 | -423.049036 | -423.041152 | -423.040208 | -423.081815 | 30.453 | O=C1CC2CC2CCO1 | O=C1CC2CC2CCO1 | true | CC1CCCC2CC2C1 | O=C1CC2CC2CCO1 | 126.155 | 31.79 | 0.9595 | 2 | 0 |
29,292 | 5.58379 | 0.99212 | 0.89747 | 2.1808 | 73.84 | -0.201 | 0.0018 | 0.2028 | 1,274.9784 | 0.126546 | -434.068194 | -434.060316 | -434.059372 | -434.100964 | 29.562 | NC1=COC(=N1)C1CN1 | Nc1coc(C2CN2)n1 | false | CC1CCC(C2CC2)C1 | c1coc(C2CN2)n1 | 125.131 | 31.6591 | -0.0989 | 4 | 2 |
70,397 | 2.45213 | 1.52797 | 1.35409 | 3.0195 | 72.33 | -0.253 | 0.0182 | 0.2712 | 1,028.5477 | 0.13495 | -417.981423 | -417.972736 | -417.971792 | -418.014305 | 32.903 | CC12OC1CC2(N)C#N | CC12OC1CC2(N)C#N | true | CCC1(C)CC2CC21C | C1CC2OC12 | 124.143 | 30.4264 | -0.23132 | 3 | 1 |
97,512 | 4.1269 | 0.66213 | 0.59682 | 2.8967 | 79.28 | -0.2611 | -0.0649 | 0.1961 | 1,809.5352 | 0.122999 | -437.832068 | -437.82259 | -437.821646 | -437.868262 | 32.295 | OCC#CC(=O)C1CN1 | O=C(C#CCO)C1CN1 | false | CCCCC(C)C1CC1 | C1CN1 | 125.127 | 31.6595 | -1.477 | 3 | 2 |
124,458 | 3.1347 | 1.25054 | 1.11582 | 6.4085 | 78.9 | -0.2439 | 0.0239 | 0.2678 | 1,179.4389 | 0.171069 | -399.354183 | -399.345196 | -399.344252 | -399.388058 | 34.049 | CC(C)(C)N1C=NN=C1 | CC(C)(C)n1cnnc1 | false | CC(C)(C)C1CCCC1 | c1nnc[nH]1 | 125.175 | 35.018 | 1.0331 | 3 | 0 |
71,997 | 1.89796 | 1.83269 | 1.71305 | 0.6623 | 71.97 | -0.2072 | 0.0558 | 0.2631 | 976.209 | 0.146665 | -439.002944 | -438.994376 | -438.993432 | -439.035425 | 33.313 | CC12NC3CC1(O)C23O | CC12NC3CC1(O)C32O | false | CC12CC3CC1(C)C32C | C1C2NC3C1C23 | 127.143 | 29.8453 | -1.4036 | 3 | 3 |
6,160 | 4.52443 | 1.13887 | 1.11738 | 1.652 | 72.02 | -0.245 | 0.0729 | 0.3178 | 1,171.6182 | 0.174761 | -386.123646 | -386.114574 | -386.113629 | -386.157007 | 33.918 | COC1CC(C)(O)C1 | COC1CC(C)(O)C1 | true | CCC1CC(C)(C)C1 | C1CCC1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
15,901 | 2.52468 | 1.76191 | 1.17909 | 1.2398 | 78.1 | -0.2596 | 0.0745 | 0.3341 | 1,102.9626 | 0.199433 | -350.19569 | -350.186305 | -350.18536 | -350.229271 | 35.096 | CC1CC(C)C1CO | CC1CC(C)C1CO | true | CCC1C(C)CC1C | C1CCC1 | 114.188 | 33.5208 | 1.2708 | 1 | 1 |
110,404 | 5.95323 | 0.97908 | 0.96312 | 3.6477 | 73.94 | -0.2435 | 0.0075 | 0.251 | 1,239.7085 | 0.135371 | -421.756314 | -421.748611 | -421.747667 | -421.788955 | 28.875 | COC1C2C3C1C2C3=O | COC1C2C3C(=O)C2C13 | false | CCC1C2C3C(C)C2C13 | O=C1C2C3CC2C13 | 124.139 | 29.764 | 0.0761 | 2 | 0 |
51,328 | 4.01663 | 1.07354 | 0.99496 | 2.9485 | 78.99 | -0.2427 | -0.0184 | 0.2243 | 1,226.2666 | 0.15946 | -385.844635 | -385.83683 | -385.835886 | -385.878254 | 29.85 | O=CCC1C2C3CC1C23 | O=CCC1C2CC3C1C23 | false | CCCC1C2CC3C1C23 | C1C2CC3C1C23 | 122.167 | 32.748 | 1.0873 | 1 | 0 |
72,852 | 3.07217 | 1.25444 | 1.08316 | 5.1611 | 79.82 | -0.2361 | 0.0159 | 0.2521 | 1,174.6686 | 0.159735 | -382.046529 | -382.038152 | -382.037207 | -382.079864 | 31.947 | CC12CCN1C(C2)C#N | CC12CCN1C(C#N)C2 | false | CCC1CC2(C)CCC12 | C1CN2CCC12 | 122.171 | 33.746 | 0.74668 | 2 | 0 |
97,195 | 3.41175 | 1.111 | 0.86604 | 3.2502 | 90.2 | -0.2271 | -0.0209 | 0.2062 | 1,379.0851 | 0.170891 | -403.180108 | -403.170863 | -403.169918 | -403.214543 | 33.8 | CN=C1OCCC(C)=C1 | CN=C1C=C(C)CCO1 | false | CCC1CCCC(C)C1 | N=C1C=CCCO1 | 125.171 | 37.685 | 1.3813 | 2 | 0 |
65,466 | 3.27278 | 0.85651 | 0.75162 | 3.1588 | 75.97 | -0.2499 | -0.0477 | 0.2022 | 1,498.5165 | 0.144516 | -439.082975 | -439.073159 | -439.072215 | -439.118891 | 33.936 | CC1(NC1CC=O)C=O | CC1(C=O)NC1CC=O | false | CCCC1CC1(C)CC | C1CN1 | 127.143 | 32.0737 | -0.4952 | 3 | 1 |
38,116 | 3.05808 | 1.97691 | 1.41313 | 1.7993 | 77.35 | -0.2387 | -0.0043 | 0.2343 | 915.7178 | 0.139277 | -380.864055 | -380.857595 | -380.856651 | -380.894644 | 26.655 | C1N2C=NC3CC=CC123 | C1=CC23CN2C=NC3C1 | false | C1CC2CCC3CC23C1 | C1=CC23CN2C=NC3C1 | 120.155 | 35.474 | 0.4112 | 2 | 0 |
34,123 | 3.43827 | 1.51514 | 1.41726 | 5.0072 | 76.39 | -0.2533 | 0.0095 | 0.2628 | 959.2503 | 0.139254 | -380.832311 | -380.82578 | -380.824835 | -380.863085 | 26.912 | N#CC12CC3C(CN13)C2 | N#CC12CC3CN1C3C2 | false | CCC12CC3CC1C3C2 | C1C2CN3C1CC23 | 120.155 | 31.562 | 0.35658 | 2 | 0 |
130,011 | 5.39913 | 1.31886 | 1.06192 | 1.5171 | 71.41 | -0.1948 | 0.0174 | 0.2121 | 1,042.932 | 0.105665 | -429.077972 | -429.071035 | -429.07009 | -429.108899 | 27.364 | NC1=NC2=CNN=C2N1 | Nc1nc2c[nH]nc2[nH]1 | false | CC1CC2CCCC2C1 | c1nc2c[nH]nc2[nH]1 | 123.119 | 32.6518 | -0.1318 | 3 | 3 |
15,702 | 3.63102 | 1.69564 | 1.22003 | 2.0678 | 60.43 | -0.2555 | -0.0404 | 0.2152 | 952.1571 | 0.130794 | -420.890068 | -420.88258 | -420.881636 | -420.922134 | 27.483 | OCC1COCC1=O | O=C1COCC1CO | false | CCC1CCCC1C | O=C1CCOC1 | 116.116 | 26.4018 | -0.8058 | 3 | 1 |
2,594 | 2.92428 | 2.82991 | 1.71115 | 1.3442 | 63.4 | -0.2512 | 0.0419 | 0.2931 | 758.8998 | 0.123562 | -308.46607 | -308.458518 | -308.457574 | -308.497475 | 27.969 | OCC1(CC1)C#C | C#CC1(CO)CC1 | false | CCC1(CC)CC1 | C1CC1 | 96.129 | 27.5858 | 0.3921 | 1 | 1 |
80,388 | 2.12155 | 1.57877 | 1.3412 | 1.3771 | 86 | -0.242 | 0.0724 | 0.3145 | 1,146.6151 | 0.203637 | -388.27412 | -388.264168 | -388.263223 | -388.307749 | 38.94 | CC1C2CC(C)(O)C12C | CC1C2CC(C)(O)C12C | true | CC1C2CC(C)(C)C12C | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
118,558 | 2.8304 | 0.78592 | 0.65113 | 3.4436 | 77.73 | -0.2413 | -0.0186 | 0.2228 | 1,734.4425 | 0.178092 | -461.345995 | -461.334702 | -461.333758 | -461.38406 | 37.689 | COCC(CC=O)OC | COCC(CC=O)OC | true | CCCC(CC)CCC | 132.159 | 33.354 | 0.2368 | 3 | 0 | |
57,433 | 2.51462 | 1.27766 | 1.09945 | 0.7457 | 89.33 | -0.223 | 0.034 | 0.257 | 1,241.2582 | 0.190451 | -367.152347 | -367.14202 | -367.141076 | -367.186693 | 39.814 | CC(C)(C)N1CC1C#C | C#CC1CN1C(C)(C)C | false | CCC1CC1C(C)(C)C | C1CN1 | 123.199 | 39.08 | 1.1023 | 1 | 0 |
38,346 | 3.95954 | 1.4159 | 1.20319 | 2.2808 | 67.87 | -0.2414 | 0.0758 | 0.3173 | 1,023.1695 | 0.136443 | -458.877602 | -458.870538 | -458.869594 | -458.909554 | 27.41 | C1C2OC1C21COCO1 | C1OCC2(O1)C1CC2O1 | false | C1CCC2(C1)C1CC2C1 | C1OCC2(O1)C1CC2O1 | 128.127 | 27.913 | -0.0994 | 3 | 0 |
67,668 | 2.29613 | 2.1759 | 1.67015 | 1.2975 | 79.33 | -0.196 | -0.0232 | 0.1729 | 891.7821 | 0.136798 | -384.620734 | -384.613747 | -384.612803 | -384.651518 | 29.012 | OC12C3CC=C1C=CC23 | OC12C3=CCC1C2C=C3 | false | CC12C3CCC1C2CC3 | C1=CC2C3CC=C1C23 | 120.151 | 33.7698 | 0.8634 | 1 | 1 |
35,262 | 3.25777 | 1.02564 | 0.87004 | 4.0271 | 73.07 | -0.2556 | 0.0088 | 0.2645 | 1,310.7551 | 0.136613 | -417.961938 | -417.953463 | -417.952519 | -417.997062 | 29.81 | N#CC1NC1C1COC1 | N#CC1NC1C1COC1 | true | CCC1CC1C1CCC1 | C1OCC1C1CN1 | 124.143 | 30.6337 | -0.50322 | 3 | 1 |
110,999 | 2.42996 | 1.39036 | 1.17663 | 1.649 | 77.69 | -0.2418 | 0.0675 | 0.3093 | 1,163.3186 | 0.183045 | -424.201979 | -424.193262 | -424.192318 | -424.235273 | 33.854 | CC12CC(OC1)C2CO | CC12COC(C1)C2CO | false | CCC1C2CCC1(C)C2 | C1OC2CC1C2 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
104,657 | 2.16238 | 1.27669 | 1.16524 | 2.416 | 78.47 | -0.2272 | 0.0685 | 0.2957 | 1,237.2507 | 0.192579 | -441.445858 | -441.435286 | -441.434341 | -441.481362 | 38.658 | CC1N(C)C1(CO)CO | CC1N(C)C1(CO)CO | true | CCC1(CC)C(C)C1C | C1CN1 | 131.175 | 34.1276 | -0.9563 | 3 | 2 |
11,436 | 3.51131 | 1.59851 | 1.23804 | 2.2841 | 65.28 | -0.2601 | 0.0227 | 0.2828 | 986.0839 | 0.143592 | -401.021183 | -401.013547 | -401.012603 | -401.053497 | 28.416 | OCC1CCC(=N)O1 | N=C1CCC(CO)O1 | false | CCC1CCC(C)C1 | N=C1CCCO1 | 115.132 | 28.9195 | 0.13497 | 3 | 2 |
100,852 | 2.01967 | 1.26928 | 0.84357 | 3.6117 | 79.55 | -0.2465 | -0.0244 | 0.222 | 1,383.5214 | 0.154229 | -422.989438 | -422.978674 | -422.977729 | -423.025857 | 37.466 | COC(C)C(C=O)C#C | C#CC(C=O)C(C)OC | false | CCC(C)C(CC)CC | 126.155 | 34.858 | 0.4696 | 2 | 0 | |
48,639 | 3.46701 | 1.52425 | 1.36456 | 2.5235 | 72.09 | -0.2242 | -0.0345 | 0.1897 | 957.4618 | 0.125359 | -400.71767 | -400.710694 | -400.709749 | -400.749237 | 27.873 | O=CC12NC(C=C1)C=C2 | O=CC12C=CC(C=C1)N2 | false | CCC12CCC(CC1)C2 | C1=CC2C=CC1N2 | 121.139 | 33.9987 | 0.0219 | 2 | 1 |
2,960 | 6.37932 | 1.73642 | 1.52659 | 4.1845 | 57.26 | -0.2944 | -0.0856 | 0.2088 | 778.0779 | 0.089699 | -323.386306 | -323.379583 | -323.378639 | -323.417599 | 23.19 | O=C(C#N)C1CC1 | N#CC(=O)C1CC1 | false | CCC(C)C1CC1 | C1CC1 | 95.101 | 23.344 | 0.48908 | 2 | 0 |
54,793 | 3.4184 | 1.32563 | 1.18203 | 3.3891 | 75.84 | -0.2304 | 0.05 | 0.2804 | 1,102.5711 | 0.162314 | -419.225735 | -419.218032 | -419.217088 | -419.257997 | 30.703 | NC(=O)N1C2CC1CC2 | NC(=O)N1C2CCC1C2 | false | CC(C)C1C2CCC1C2 | C1CC2CC1N2 | 126.159 | 32.8494 | 0.3018 | 1 | 1 |
26,909 | 3.21902 | 1.43052 | 0.99561 | 4.2777 | 70.39 | -0.2132 | -0.0494 | 0.1638 | 1,094.012 | 0.10321 | -470.066431 | -470.058958 | -470.058014 | -470.09829 | 28.626 | NC1=C(O)NC(=O)C=N1 | Nc1ncc(=O)[nH]c1O | false | CC1CCC(C)C(C)C1 | O=c1cncc[nH]1 | 127.103 | 30.9349 | -0.9423 | 4 | 3 |
34,803 | 4.03399 | 1.29502 | 1.22482 | 4.3766 | 79.37 | -0.2725 | 0.0333 | 0.3057 | 1,053.7102 | 0.15087 | -364.786684 | -364.779915 | -364.778971 | -364.817649 | 28.104 | N#CC1C2CC1C1CC21 | N#CC1C2CC1C1CC21 | true | CCC1C2CC1C1CC21 | C1C2CC1C1CC21 | 119.167 | 32.297 | 1.41198 | 1 | 0 |
33,002 | 4.88886 | 0.92017 | 0.78201 | 1.2966 | 87.35 | -0.2141 | 0.0046 | 0.2187 | 1,471.5134 | 0.160843 | -385.958759 | -385.950484 | -385.949539 | -385.992049 | 31.428 | CCOC1=CC=CC=C1 | CCOc1ccccc1 | false | CCCC1CCCCC1 | c1ccccc1 | 122.167 | 37.611 | 2.0853 | 1 | 0 |
20,332 | 6.65469 | 1.38396 | 1.16899 | 5.7535 | 60.31 | -0.2846 | -0.0196 | 0.265 | 936.5708 | 0.084128 | -373.639571 | -373.632696 | -373.631751 | -373.672011 | 23.859 | C#CCN1C=NN=N1 | C#CCn1cnnn1 | false | CCCC1CCCC1 | c1nnn[nH]1 | 108.104 | 26.65 | -0.6937 | 4 | 0 |
88,754 | 3.28692 | 1.19775 | 1.13453 | 2.3205 | 82.96 | -0.2083 | 0.0782 | 0.2865 | 1,195.8027 | 0.183144 | -383.186182 | -383.177676 | -383.176731 | -383.219661 | 33.048 | CC1CN1C1CC2NC12 | CC1CN1C1CC2NC21 | false | CC1CC1C1CC2CC21 | C1C2NC2C1N1CC1 | 124.187 | 35.2847 | -0.1968 | 2 | 1 |
10,275 | 2.48065 | 1.96832 | 1.11273 | 1.9995 | 69.56 | -0.2227 | -0.0171 | 0.2056 | 1,055.3517 | 0.141139 | -397.215395 | -397.205729 | -397.204785 | -397.250562 | 33.415 | CNC(=NC)C(N)=O | CN=C(NC)C(N)=O | false | CCC(CC)C(C)C | 115.136 | 31.6131 | -1.2806 | 2 | 2 |
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