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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
80,522 | 2.15891 | 1.49764 | 1.26413 | 3.6418 | 82.11 | -0.2084 | -0.0181 | 0.1903 | 1,133.5246 | 0.169214 | -403.112438 | -403.103152 | -403.102208 | -403.14622 | 34.366 | CC1C2CN(C)C12C=O | CC1C2CN(C)C12C=O | true | CCC12C(C)CC1C2C | C1NC2CC12 | 125.171 | 34.079 | 0.1354 | 2 | 0 |
18,695 | 3.22304 | 2.43727 | 1.54301 | 3.4522 | 61.07 | -0.2465 | -0.002 | 0.2445 | 798.8484 | 0.120813 | -399.801826 | -399.795348 | -399.794404 | -399.832688 | 24.607 | O=C1OCCN2CC12 | O=C1OCCN2CC12 | true | CC1CCCC2CC12 | O=C1OCCN2CC12 | 113.116 | 26.32 | -0.7726 | 3 | 0 |
57,683 | 2.9733 | 0.8167 | 0.75068 | 4.0749 | 85.85 | -0.2729 | 0.0307 | 0.3036 | 1,570.0969 | 0.167859 | -366.003309 | -365.992757 | -365.991813 | -366.038973 | 38.48 | CC(C)(CCC#N)C#C | C#CC(C)(C)CCC#N | false | CCCCC(C)(C)CC | 121.183 | 37.461 | 1.94958 | 1 | 0 | |
10,853 | 4.7736 | 1.45238 | 1.17341 | 1.8158 | 73.19 | -0.237 | 0.0342 | 0.2712 | 1,061.7405 | 0.166097 | -365.095604 | -365.087359 | -365.086415 | -365.128041 | 30.552 | CC1COC(C)=NC1 | CC1=NCC(C)CO1 | false | CC1CCC(C)CC1 | C1=NCCCO1 | 113.16 | 33.092 | 1.0711 | 2 | 0 |
105,385 | 2.50049 | 1.14439 | 0.91056 | 3.6247 | 78.56 | -0.2496 | 0.0342 | 0.2838 | 1,353.7969 | 0.1685 | -440.262046 | -440.25183 | -440.250886 | -440.297427 | 36.722 | CC1CC1(CO)OC=N | CC1CC1(CO)OC=N | true | CCCC1(CC)CC1C | C1CC1 | 129.159 | 33.4665 | 0.38097 | 3 | 2 |
117,315 | 2.77033 | 0.99825 | 0.84763 | 2.2905 | 70.34 | -0.2577 | -0.0256 | 0.2321 | 1,418.8729 | 0.144229 | -476.247582 | -476.237151 | -476.236207 | -476.285244 | 34.784 | COCC(=N)OC(C)=O | COCC(=N)OC(C)=O | true | CCCC(C)CC(C)C | 131.131 | 31.3687 | 0.17317 | 4 | 1 | |
127,007 | 5.24348 | 0.97312 | 0.82929 | 2.4838 | 74.9 | -0.2366 | -0.0676 | 0.169 | 1,353.216 | 0.125057 | -434.079192 | -434.071206 | -434.070262 | -434.112427 | 28.72 | CCOC1=CN=CN=N1 | CCOc1cncnn1 | false | CCCC1CCCCC1 | c1cnncn1 | 125.131 | 30.996 | 0.2703 | 4 | 0 |
69,069 | 2.58727 | 1.64358 | 1.21503 | 1.2616 | 84.2 | -0.2251 | 0.0098 | 0.2348 | 1,065.6903 | 0.146909 | -364.769084 | -364.760743 | -364.759798 | -364.801416 | 32.991 | CC12NC1(CC=C2)C#C | C#CC12CC=CC1(C)N2 | false | CCC12CCCC1(C)C2 | C1=CC2NC2C1 | 119.167 | 36.8617 | 0.6802 | 1 | 1 |
55,052 | 2.87287 | 1.17406 | 0.90284 | 6.6323 | 74.17 | -0.2583 | -0.006 | 0.2523 | 1,277.4143 | 0.134236 | -418.022787 | -418.013344 | -418.0124 | -418.058281 | 32.709 | CC(=O)N1CC1CC#N | CC(=O)N1CC1CC#N | true | CCCC1CC1C(C)C | C1CN1 | 124.143 | 31.405 | 0.13078 | 2 | 0 |
116,774 | 3.59002 | 0.62514 | 0.58812 | 2.3712 | 82.55 | -0.2415 | 0.02 | 0.2615 | 1,954.8357 | 0.190929 | -441.467677 | -441.456102 | -441.455158 | -441.505794 | 39.426 | COC=NCC(C)CO | COC=NCC(C)CO | true | CCCCCC(C)CC | 131.175 | 36.6178 | 0.2895 | 3 | 1 | |
7,789 | 3.36329 | 1.71325 | 1.20524 | 3.2208 | 73.25 | -0.2536 | 0.0247 | 0.2783 | 1,021.4106 | 0.167201 | -365.093081 | -365.085306 | -365.084362 | -365.125107 | 29.698 | CC1CCOC(=N)C1 | CC1CCOC(=N)C1 | true | CC1CCCC(C)C1 | N=C1CCCCO1 | 113.16 | 32.0767 | 1.41017 | 2 | 1 |
34,345 | 2.90993 | 1.59649 | 1.29238 | 4.1473 | 75.95 | -0.2454 | 0.0098 | 0.2551 | 1,001.6257 | 0.137681 | -380.811824 | -380.80468 | -380.803735 | -380.84321 | 28.593 | N#CC12CCC1N1CC21 | N#CC12CCC1N1CC12 | false | CCC12CCC1C1CC12 | C1CC2C1C1CN21 | 120.155 | 31.562 | 0.35658 | 2 | 0 |
107,694 | 3.26904 | 1.33083 | 1.12084 | 2.7194 | 72.16 | -0.2389 | 0.0523 | 0.2912 | 1,122.7331 | 0.146393 | -438.96897 | -438.960684 | -438.95974 | -439.00176 | 31.778 | CC12NC3(CO)C1OC23 | CC12NC3(CO)C1OC23 | true | CCC12CC3(C)C1CC32 | N1C2C3OC2C13 | 127.143 | 30.0185 | -1.1396 | 3 | 2 |
70,229 | 4.08136 | 1.1631 | 1.0062 | 5.0834 | 77.47 | -0.2438 | -0.0463 | 0.1975 | 1,170.7651 | 0.124818 | -396.940117 | -396.932104 | -396.93116 | -396.972431 | 30.528 | CC12CC1NC(=N2)C#N | CC12CC1NC(C#N)=N2 | false | CCC1CC2CC2(C)C1 | C1=NC2CC2N1 | 121.143 | 32.9937 | 0.04268 | 3 | 1 |
86,886 | 2.89109 | 1.20335 | 0.9955 | 2.8579 | 75.66 | -0.246 | 0.0284 | 0.2745 | 1,225.9515 | 0.160099 | -419.22132 | -419.212157 | -419.211213 | -419.255976 | 33.774 | CC1NC(CC1O)C#N | CC1NC(C#N)CC1O | false | CCC1CC(C)C(C)C1 | C1CCNC1 | 126.159 | 32.6225 | -0.37872 | 3 | 2 |
66,059 | 2.39946 | 1.27866 | 1.22034 | 3.132 | 74.89 | -0.2593 | -0.0358 | 0.2234 | 1,131.0774 | 0.132319 | -421.776439 | -421.767055 | -421.76611 | -421.811232 | 33.461 | CC1(COC1C#C)C=O | C#CC1OCC1(C)C=O | false | CCC1CCC1(C)CC | C1COC1 | 124.139 | 32.744 | 0.2236 | 2 | 0 |
72,513 | 2.71814 | 1.71096 | 1.70572 | 1.2076 | 78.23 | -0.232 | 0.005 | 0.2371 | 930.5968 | 0.161523 | -385.901355 | -385.894219 | -385.893275 | -385.93209 | 30.724 | OC12CCC(C=C1)C=C2 | OC12C=CC(C=C1)CC2 | false | CC12CCC(CC1)CC2 | C1=CC2C=CC1CC2 | 122.167 | 35.9538 | 1.2535 | 1 | 1 |
10,497 | 3.03671 | 1.31015 | 1.02122 | 1.8461 | 70.35 | -0.2486 | 0.0279 | 0.2765 | 1,177.9788 | 0.127772 | -383.685823 | -383.676654 | -383.67571 | -383.721452 | 31.294 | CC#CC1(CO)CO1 | CC#CC1(CO)CO1 | true | CCCC1(CC)CC1 | C1CO1 | 112.128 | 29.2188 | -0.229 | 2 | 1 |
23,310 | 3.09973 | 1.23737 | 0.96703 | 1.8653 | 75.9 | -0.2455 | -0.0014 | 0.2441 | 1,220.7468 | 0.147301 | -439.042473 | -439.034168 | -439.033224 | -439.075363 | 31.874 | CC1CC(=NO)C2OC12 | CC1CC(=NO)C2OC12 | true | CCC1CC(C)C2CC12 | N=C1CCC2OC12 | 127.143 | 31.6635 | 0.6238 | 3 | 1 |
805 | 3.81358 | 2.32951 | 1.44614 | 0.468 | 62.61 | -0.2418 | -0.0602 | 0.1816 | 762.5217 | 0.063418 | -322.057728 | -322.05057 | -322.049625 | -322.088638 | 25.689 | ON=C(C#C)C#C | C#CC(C#C)=NO | false | CCC(CC)CC | 93.085 | 26.8875 | 0.083 | 2 | 1 | |
125,895 | 4.49521 | 1.1879 | 0.97521 | 3.6581 | 77.74 | -0.2379 | -0.0048 | 0.2332 | 1,200.1979 | 0.149999 | -401.956389 | -401.948952 | -401.948008 | -401.988427 | 28.908 | CC1CC2=C(C1)C=NO2 | CC1Cc2cnoc2C1 | false | CC1CC2CCCC2C1 | c1noc2c1CCC2 | 123.155 | 33.075 | 1.4093 | 2 | 0 |
118,543 | 1.85337 | 0.98011 | 0.67477 | 3.2178 | 76.56 | -0.2705 | 0.0067 | 0.2771 | 1,670.3064 | 0.179532 | -461.387008 | -461.376006 | -461.375062 | -461.424479 | 37.795 | CCC(CCO)OC=O | CCC(CCO)OC=O | true | CCCC(CC)CCC | 132.159 | 32.9308 | 0.3204 | 3 | 1 | |
5,251 | 6.52975 | 1.01072 | 0.93105 | 0.8359 | 73.82 | -0.218 | 0.0241 | 0.2421 | 1,270.0968 | 0.154544 | -347.840014 | -347.832062 | -347.831118 | -347.873096 | 29.069 | CCCC1=COC=C1 | CCCc1ccoc1 | false | CCCC1CCCC1 | c1ccoc1 | 110.156 | 32.703 | 2.2321 | 1 | 0 |
117,242 | 4.33187 | 0.78395 | 0.73403 | 4.0706 | 75.26 | -0.2427 | -0.0223 | 0.2204 | 1,594.6736 | 0.156491 | -460.147502 | -460.137844 | -460.1369 | -460.182915 | 34.552 | COCC(=O)C1CC1O | COCC(=O)C1CC1O | true | CCCC(C)C1CC1C | C1CC1 | 130.143 | 30.9968 | -0.4173 | 3 | 1 |
45,604 | 2.82632 | 1.58141 | 1.25486 | 4.5938 | 67.31 | -0.2676 | 0.0108 | 0.2783 | 1,015.6945 | 0.138548 | -458.992819 | -458.985615 | -458.984671 | -459.025087 | 27.422 | O=C1OC2COCCC12 | O=C1OC2COCCC12 | true | CC1CC2CCCCC12 | O=C1OC2COCCC12 | 128.127 | 28.806 | -0.0517 | 3 | 0 |
90,120 | 2.96668 | 1.55521 | 1.41728 | 1.7225 | 82.8 | -0.2336 | 0.057 | 0.2906 | 1,036.3103 | 0.184209 | -386.984084 | -386.97657 | -386.975626 | -387.015538 | 31.428 | CC1OC23CC(CC2)C13 | CC1OC23CCC(C2)C13 | false | CC1CC23CCC(C2)C13 | C1CC23CC1C2CO3 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
17,961 | 2.89805 | 2.43566 | 1.56165 | 1.6938 | 70.83 | -0.2417 | 0.0115 | 0.2532 | 841.9517 | 0.14398 | -363.855492 | -363.848471 | -363.847527 | -363.88657 | 27.043 | C1CN=COCC=C1 | C1=CCOC=NCC1 | false | C1CCCCCCC1 | C1=CCOC=NCC1 | 111.144 | 33.068 | 0.9912 | 2 | 0 |
39,049 | 2.47837 | 1.97695 | 1.34642 | 1.8888 | 80.22 | -0.2193 | 0.0038 | 0.2232 | 985.8245 | 0.162591 | -382.009482 | -382.002288 | -382.001344 | -382.040785 | 29.416 | C1C2C3NC3C=CCN12 | C1=CC2NC2C2CN2C1 | false | C1CC2CC2C2CC2C1 | C1=CC2NC2C2CN2C1 | 122.171 | 35.2127 | -0.4192 | 2 | 1 |
32,014 | 2.87369 | 1.34945 | 0.97684 | 2.1052 | 80.21 | -0.2322 | -0.0512 | 0.181 | 1,210.9169 | 0.136939 | -418.056106 | -418.047861 | -418.046917 | -418.089698 | 30.388 | CCC1=NC=CC(=N)O1 | CCc1nccc(=N)o1 | false | CCC1CCCC(C)C1 | N=c1ccnco1 | 124.143 | 31.7357 | 0.71647 | 3 | 1 |
102,142 | 2.50323 | 1.03298 | 0.9099 | 3.4254 | 80.84 | -0.2453 | 0.0254 | 0.2706 | 1,378.9737 | 0.168268 | -403.158014 | -403.147111 | -403.146167 | -403.194712 | 38.733 | CCC(CC#C)C(N)=O | C#CCC(CC)C(N)=O | false | CCCC(CC)C(C)C | 125.171 | 36.4254 | 0.5212 | 1 | 1 | |
14,996 | 3.99234 | 1.38046 | 1.10692 | 1.1829 | 78.6 | -0.2419 | 0.0892 | 0.331 | 1,153.6552 | 0.201949 | -350.229994 | -350.221684 | -350.22074 | -350.26256 | 32.024 | CCC1CCCCO1 | CCC1CCCCO1 | true | CCC1CCCCC1 | C1CCOCC1 | 114.188 | 33.882 | 1.9655 | 1 | 0 |
131,493 | 3.95287 | 1.15035 | 0.99427 | 5.4766 | 67.43 | -0.2718 | -0.0348 | 0.237 | 1,154.0503 | 0.112802 | -453.882883 | -453.875355 | -453.874411 | -453.91553 | 28.049 | OC1CC1C1=NON=C1 | OC1CC1c1cnon1 | false | CC1CC1C1CCCC1 | c1nonc1C1CC1 | 126.115 | 27.6628 | -0.0822 | 4 | 1 |
80,741 | 3.99292 | 1.10213 | 1.07839 | 4.3983 | 74.79 | -0.2656 | 0.0352 | 0.3007 | 1,157.9092 | 0.149532 | -401.957091 | -401.949101 | -401.948157 | -401.989947 | 30.676 | OC1C2CC(CC12)C#N | N#CC1CC2C(O)C2C1 | false | CCC1CC2C(C)C2C1 | C1CC2CC2C1 | 123.155 | 31.3238 | 0.52688 | 2 | 1 |
69,939 | 4.04724 | 1.37819 | 1.20443 | 2.5531 | 78.17 | -0.2326 | -0.0028 | 0.2298 | 1,062.6569 | 0.14861 | -401.879719 | -401.872277 | -401.871333 | -401.911265 | 29.648 | CC12NC1C1OCC1=C2 | CC12C=C3COC3C1N2 | false | CC12CC3CCC3C1C2 | C1=C2COC2C2NC12 | 123.155 | 33.1517 | 0.0557 | 2 | 1 |
116,342 | 2.84014 | 1.26769 | 0.97132 | 2.5517 | 77.63 | -0.2417 | 0.0735 | 0.3152 | 1,248.4753 | 0.184414 | -424.207514 | -424.199001 | -424.198057 | -424.240658 | 32.975 | OCC1COCC2CC12 | OCC1COCC2CC12 | true | CCC1CCCC2CC12 | C1CC2CC2CO1 | 128.171 | 32.9918 | 0.2612 | 2 | 1 |
26,008 | 4.88647 | 0.98481 | 0.97174 | 3.4174 | 67.44 | -0.2267 | 0.0154 | 0.2422 | 1,242.9896 | 0.112746 | -454.012927 | -454.004583 | -454.003638 | -454.047969 | 29.134 | CC(=O)OC1=CNC=N1 | CC(=O)Oc1c[nH]cn1 | false | CC(C)CC1CCCC1 | c1c[nH]cn1 | 126.115 | 29.8967 | 0.335 | 3 | 1 |
31,646 | 3.46327 | 1.05594 | 0.82379 | 1.4685 | 89.24 | -0.1635 | 0.055 | 0.2185 | 1,447.203 | 0.182386 | -383.301056 | -383.290913 | -383.289969 | -383.33633 | 36.676 | CNC1=CN(C)C(C)=C1 | CNc1cc(C)n(C)c1 | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 124.187 | 39.6967 | 1.37522 | 2 | 1 |
114,459 | 4.76829 | 1.16008 | 1.08886 | 0.5578 | 66.91 | -0.2431 | 0.0621 | 0.3052 | 1,106.4445 | 0.136559 | -458.882929 | -458.875828 | -458.874884 | -458.914669 | 28.116 | OCC1OC2C3OC2C13 | OCC1OC2C3OC2C13 | true | CCC1CC2C3CC2C13 | C1OC2C3OC2C13 | 128.127 | 27.8978 | -0.8567 | 3 | 1 |
36,048 | 2.5099 | 1.3066 | 1.00866 | 3.0035 | 68.32 | -0.2763 | 0.0212 | 0.2975 | 1,174.4745 | 0.122807 | -437.848425 | -437.839889 | -437.838944 | -437.882602 | 30.474 | N#CCC1(CO1)C1CO1 | N#CCC1(C2CO2)CO1 | false | CCCC1(C2CC2)CC1 | C1OC1C1CO1 | 125.127 | 28.653 | 0.06788 | 3 | 0 |
125,257 | 3.95863 | 1.06406 | 0.84304 | 0.2533 | 71.38 | -0.2469 | -0.0189 | 0.228 | 1,297.236 | 0.112826 | -453.977655 | -453.96944 | -453.968496 | -454.011192 | 29.193 | CC1=CC(NC=O)=NO1 | Cc1cc(NC=O)no1 | false | CCCC1CCC(C)C1 | c1cnoc1 | 126.115 | 30.9267 | 0.55132 | 3 | 1 |
80,116 | 2.84549 | 1.51939 | 1.28739 | 3.3306 | 73.21 | -0.2317 | 0.0006 | 0.2324 | 997.9898 | 0.112348 | -416.754992 | -416.747133 | -416.746189 | -416.786993 | 30.554 | OC1C2N=CNC12C#C | C#CC12NC=NC1C2O | false | CCC12CCCC1C2C | C1=NC2CC2N1 | 122.127 | 32.9865 | -1.267 | 3 | 2 |
17,723 | 4.51078 | 2.58603 | 2.09968 | 1.4072 | 67.64 | -0.2297 | 0.0894 | 0.3191 | 683.3857 | 0.132703 | -346.501197 | -346.495897 | -346.494953 | -346.530168 | 22.841 | C1C2C3C4COC13C24 | C1OC23CC4C2C1C43 | false | C1CC23CC4C2C1C43 | C1OC23CC4C2C1C43 | 108.14 | 27.26 | 0.6511 | 1 | 0 |
33,870 | 4.40765 | 1.30808 | 1.16584 | 3.8449 | 65.28 | -0.2884 | -0.0075 | 0.2809 | 1,006.4969 | 0.101261 | -436.654576 | -436.647762 | -436.646818 | -436.685824 | 26.314 | N#CC12CC3OC3C1O2 | N#CC12CC3OC3C1O2 | true | CCC12CC3CC3C1C2 | C1C2OC2C2OC12 | 123.111 | 26.495 | -0.18132 | 3 | 0 |
19,524 | 3.70892 | 1.53366 | 1.43816 | 1.4218 | 74.28 | -0.2319 | 0.0863 | 0.3182 | 995.561 | 0.178452 | -348.995266 | -348.987409 | -348.986465 | -349.027805 | 29.687 | CCC1C2CCOC12 | CCC1C2CCOC12 | true | CCC1C2CCCC12 | C1CC2CC2O1 | 112.172 | 31.628 | 1.4313 | 1 | 0 |
26,422 | 4.15121 | 0.95147 | 0.81991 | 3.2676 | 82.12 | -0.1963 | 0.0471 | 0.2433 | 1,430.3661 | 0.171361 | -403.180957 | -403.171843 | -403.170899 | -403.215899 | 34.176 | CC(O)CN1C=CC=C1 | CC(O)Cn1cccc1 | false | CC(C)CC1CCCC1 | c1cc[nH]c1 | 125.171 | 36.1128 | 0.8689 | 2 | 1 |
39,420 | 2.44171 | 1.99969 | 1.38328 | 2.6274 | 74.63 | -0.2353 | 0.0802 | 0.3156 | 977.2662 | 0.160972 | -422.986193 | -422.978861 | -422.977917 | -423.017678 | 29.525 | C1C2OCCC3OC3C12 | C1CC2OC2C2CC2O1 | false | C1CC2CC2C2CC2C1 | C1CC2OC2C2CC2O1 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
12,213 | 4.09558 | 1.50964 | 1.18712 | 5.7018 | 64.73 | -0.2551 | -0.0374 | 0.2176 | 993.299 | 0.118111 | -399.844672 | -399.836729 | -399.835785 | -399.877417 | 27.556 | CC1CN(C=O)C1=O | CC1CN(C=O)C1=O | true | CCC1CC(C)C1C | O=C1CCN1 | 113.116 | 26.941 | -0.3789 | 2 | 0 |
101,029 | 2.15827 | 1.17953 | 0.99455 | 1.1674 | 89.28 | -0.2471 | 0.0807 | 0.3279 | 1,405.7564 | 0.226666 | -389.476365 | -389.46533 | -389.464386 | -389.512579 | 40.747 | CCC1(CC1)C(C)OC | CCC1(C(C)OC)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
20,402 | 4.69753 | 2.00713 | 1.4569 | 3.4809 | 66.13 | -0.2506 | -0.0088 | 0.2417 | 824.3653 | 0.122099 | -362.667766 | -362.661806 | -362.660862 | -362.697805 | 23.389 | C1CC2=CON=C2C1 | c1onc2c1CCC2 | false | C1CC2CCCC2C1 | c1onc2c1CCC2 | 109.128 | 28.528 | 1.1633 | 2 | 0 |
75,104 | 3.09432 | 1.45314 | 1.00009 | 1.391 | 71.85 | -0.2383 | -0.0514 | 0.1869 | 1,110.3222 | 0.115033 | -450.188073 | -450.180107 | -450.179163 | -450.221068 | 29.981 | NC1=NCC(=N)NC1=O | N=C1CN=C(N)C(=O)N1 | false | CC1CCC(C)C(C)C1 | N=C1CN=CC(=O)N1 | 126.119 | 32.3588 | -1.54933 | 4 | 3 |
100,289 | 1.90019 | 1.32053 | 1.13258 | 3.4915 | 77.14 | -0.2465 | 0.0512 | 0.2978 | 1,260.7855 | 0.202957 | -462.552837 | -462.541605 | -462.540661 | -462.588381 | 41.951 | CC(O)C(C)(CO)CO | CC(O)C(C)(CO)CO | true | CCC(C)(CC)C(C)C | 134.175 | 33.9594 | -0.6419 | 3 | 3 | |
54,615 | 2.5848 | 1.47472 | 0.96396 | 14.5266 | 75.88 | -0.1734 | -0.0214 | 0.1521 | 1,168.9128 | 0.138466 | -455.127295 | -455.119038 | -455.118094 | -455.160469 | 30.679 | NC1=C(C[NH2+]C1)C([O-])=O | NC1=C(C(=O)[O-])C[NH2+]C1 | false | CC(C)C1CCCC1C | C1=CC[NH2+]C1 | 128.131 | 27.8798 | -3.4739 | 3 | 2 |
98,105 | 4.27223 | 0.87287 | 0.77165 | 1.4327 | 71.52 | -0.2389 | -0.081 | 0.158 | 1,463.7235 | 0.133278 | -458.968648 | -458.959112 | -458.958168 | -459.004167 | 33.275 | OCC(=O)C(=O)C1CC1 | O=C(CO)C(=O)C1CC1 | false | CCC(C)C(C)C1CC1 | C1CC1 | 128.127 | 29.8238 | -0.4731 | 3 | 1 |
30,970 | 2.43692 | 1.45583 | 0.94625 | 5.0466 | 61.69 | -0.2074 | 0.0342 | 0.2416 | 1,172.4381 | 0.099971 | -510.990301 | -510.981824 | -510.98088 | -511.023957 | 30.098 | CNC1=C(O)OC(=O)O1 | CNc1oc(=O)oc1O | false | CCC1CC(C)CC1C | O=c1occo1 | 131.087 | 28.4555 | -0.0199 | 5 | 2 |
81,040 | 2.33613 | 1.82001 | 1.30835 | 0.2146 | 81.44 | -0.207 | 0.0793 | 0.2863 | 1,079.2804 | 0.195023 | -404.320149 | -404.311609 | -404.310665 | -404.352492 | 34.254 | CC1N2CC1(C)OCC2 | CC1N2CCOC1(C)C2 | false | CC1C2CCCC1(C)C2 | C1CN2CC(C2)O1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
118,080 | 2.08796 | 0.99103 | 0.84284 | 2.1354 | 79.33 | -0.2498 | 0.0809 | 0.3307 | 1,551.6515 | 0.202165 | -462.541653 | -462.530036 | -462.529092 | -462.579329 | 40.409 | COCC(O)C(C)OC | COCC(O)C(C)OC | true | CCCC(C)C(C)CC | 134.175 | 34.3538 | 0.0286 | 3 | 1 | |
114,348 | 3.14101 | 1.04303 | 1.02639 | 0.673 | 77.59 | -0.2467 | 0.0718 | 0.3185 | 1,281.3326 | 0.183552 | -424.212525 | -424.203631 | -424.202687 | -424.24644 | 34.203 | OCC1CC2C(O)C2C1 | OCC1CC2C(O)C2C1 | true | CCC1CC2C(C)C2C1 | C1CC2CC2C1 | 128.171 | 32.7966 | -0.0044 | 2 | 2 |
84,481 | 2.85868 | 1.49437 | 1.12685 | 2.4651 | 82.87 | -0.2361 | -0.0151 | 0.221 | 1,129.6477 | 0.159169 | -385.918589 | -385.910195 | -385.909251 | -385.95157 | 32.317 | CC1C=CC2(CC2)C1=O | CC1C=CC2(CC2)C1=O | true | CC1CCC2(CC2)C1C | O=C1CC=CC12CC2 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
12,540 | 3.11523 | 1.72171 | 1.2012 | 0.2534 | 83.32 | -0.2331 | 0.0239 | 0.257 | 1,075.3231 | 0.202351 | -313.091764 | -313.083596 | -313.082652 | -313.12398 | 32.064 | CC1CCCC=CC1 | CC1CC=CCCC1 | false | CC1CCCCCC1 | C1=CCCCCC1 | 110.2 | 36.772 | 2.7527 | 0 | 0 |
68,236 | 2.72001 | 1.82586 | 1.61055 | 1.5056 | 80.65 | -0.2354 | 0.0799 | 0.3153 | 960.5972 | 0.18563 | -387.038712 | -387.031808 | -387.030864 | -387.069407 | 30.118 | CC12CC(C1)C1CC2O1 | CC12CC(C1)C1CC2O1 | true | CC12CC(C1)C1CC2C1 | C1C2CC1C1CC2O1 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
6,372 | 4.36301 | 0.95609 | 0.93389 | 3.3235 | 76.93 | -0.2395 | 0.0384 | 0.2779 | 1,394.9958 | 0.186699 | -366.315288 | -366.304958 | -366.304014 | -366.352289 | 36.156 | CCC(=O)NC(C)C | CCC(=O)NC(C)C | true | CCC(C)CC(C)C | 115.176 | 33.5697 | 0.921 | 1 | 1 | |
79,718 | 2.52559 | 1.80809 | 1.4655 | 3.5556 | 74.6 | -0.2379 | -0.0037 | 0.2343 | 968.5625 | 0.148341 | -401.910279 | -401.902662 | -401.901718 | -401.942222 | 29.683 | CC1C2C3CC3N2C1=O | CC1C(=O)N2C3CC3C12 | false | CC1C(C)C2C3CC3C12 | O=C1CC2C3CC3N12 | 123.155 | 31.693 | 0.2354 | 1 | 0 |
29,612 | 3.20346 | 1.24067 | 0.95079 | 1.7103 | 72.13 | -0.1958 | -0.0321 | 0.1638 | 1,181.8075 | 0.124012 | -437.912975 | -437.904392 | -437.903448 | -437.946846 | 31.265 | NC1=COC=C1CC=O | Nc1cocc1CC=O | false | CCCC1CCCC1C | c1ccoc1 | 125.127 | 32.8884 | 0.6032 | 3 | 1 |
103,694 | 2.26292 | 1.33544 | 0.98587 | 0.9719 | 78.91 | -0.2406 | 0.0317 | 0.2723 | 1,242.7825 | 0.15514 | -422.968553 | -422.958214 | -422.95727 | -423.003366 | 38.494 | CC1(CO)CC1(O)C#C | C#CC1(O)CC1(C)CO | false | CCC1(C)CC1(C)CC | C1CC1 | 126.155 | 33.5926 | -0.247 | 2 | 2 |
103,238 | 2.60994 | 1.53266 | 1.18135 | 1.5341 | 78.21 | -0.2207 | 0.0587 | 0.2794 | 1,111.8174 | 0.169726 | -403.042087 | -403.033453 | -403.032509 | -403.075087 | 33.991 | CCC1(O)C2C3CN3C12 | CCC1(O)C2C3CN3C21 | false | CCC1(C)C2C3CC3C21 | C1C2C1N1CC21 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
116,103 | 2.25386 | 1.60912 | 1.122 | 3.0257 | 68.11 | -0.2301 | 0.0076 | 0.2378 | 1,119.4014 | 0.148663 | -476.241997 | -476.233381 | -476.232437 | -476.275944 | 31.24 | COC1CNCC(=O)O1 | COC1CNCC(=O)O1 | true | CCC1CCCC(C)C1 | O=C1CNCCO1 | 131.131 | 29.7587 | -0.8947 | 4 | 1 |
40,615 | 3.70986 | 1.27461 | 1.15307 | 3.6481 | 74.61 | -0.2149 | 0.0628 | 0.2777 | 1,095.9697 | 0.147872 | -401.821152 | -401.813769 | -401.812825 | -401.853518 | 29.265 | C1OC1C1C2C3NC3C12 | C1OC1C1C2C3NC3C12 | true | C1CC1C1C2C3CC3C12 | C1OC1C1C2C3NC3C12 | 123.155 | 30.9217 | -0.3986 | 2 | 1 |
131,345 | 4.23421 | 1.07516 | 0.91942 | 3.6539 | 71.74 | -0.2241 | 0.0157 | 0.2397 | 1,244.4932 | 0.126874 | -434.088676 | -434.080997 | -434.080053 | -434.121399 | 29.004 | OC1=NNC(=N1)C1CC1 | Oc1n[nH]c(C2CC2)n1 | false | CC1CCC(C2CC2)C1 | c1n[nH]c(C2CC2)n1 | 125.131 | 30.0225 | 0.3877 | 3 | 2 |
23,847 | 5.85091 | 1.66361 | 1.29531 | 1.1044 | 53.59 | -0.27 | -0.111 | 0.159 | 814.0431 | 0.060068 | -454.70735 | -454.701343 | -454.700398 | -454.737918 | 21.797 | FC1=NOC(=N)C=N1 | N=c1cnc(F)no1 | false | CC1CCC(C)CC1 | N=c1cncno1 | 115.067 | 20.1107 | -0.31183 | 4 | 1 |
74,895 | 2.90808 | 1.69983 | 1.16037 | 2.4659 | 73.5 | -0.2323 | -0.0417 | 0.1907 | 1,025.2205 | 0.126658 | -434.061987 | -434.054548 | -434.053604 | -434.093997 | 29.319 | NC1=NC2CC2OC1=N | N=C1OC2CC2N=C1N | false | CC1CC2CC2CC1C | N=C1C=NC2CC2O1 | 125.131 | 32.6271 | -0.50803 | 4 | 2 |
111,993 | 4.0663 | 1.11112 | 0.98246 | 1.1168 | 77.24 | -0.2313 | 0.0067 | 0.238 | 1,242.0558 | 0.158243 | -422.998342 | -422.989596 | -422.988652 | -423.031712 | 33.26 | COC1C=CC2(O)CC12 | COC1C=CC2(O)CC12 | true | CCC1CCC2(C)CC12 | C1=CC2CC2C1 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
79,713 | 2.71587 | 1.73685 | 1.34826 | 1.7359 | 70.97 | -0.2182 | 0.0654 | 0.2836 | 977.2799 | 0.149023 | -439.00839 | -439.000847 | -438.999903 | -439.039875 | 30.613 | OC1C2C3CN3C1C2O | OC1C2C(O)C1N1CC21 | false | CC1C2C(C)C1C1CC12 | C1C2CC1N1CC21 | 127.143 | 29.7856 | -1.5956 | 3 | 2 |
106,298 | 3.23756 | 1.23779 | 1.14263 | 2.2776 | 78 | -0.2467 | 0.0749 | 0.3216 | 1,181.0563 | 0.182647 | -424.218664 | -424.209991 | -424.209047 | -424.251571 | 34.314 | CC12CC(CO)(CC1)O2 | CC12CCC(CO)(C1)O2 | false | CCC12CCC(C)(C1)C2 | C1CC2CC1O2 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
41,909 | 2.23746 | 2.00202 | 1.77356 | 1.7716 | 69.7 | -0.2435 | 0.0724 | 0.3159 | 909.1011 | 0.162939 | -460.157133 | -460.150068 | -460.149124 | -460.188526 | 28.244 | C1OC2COCC1CO2 | C1OCC2OCC1CO2 | false | C1CC2CCC(C1)CC2 | C1OCC2OCC1CO2 | 130.143 | 30.001 | 0.0057 | 3 | 0 |
112,970 | 5.14155 | 0.76098 | 0.73292 | 1.6552 | 86.13 | -0.2625 | 0.0855 | 0.3479 | 1,649.1498 | 0.205493 | -388.263416 | -388.253928 | -388.252984 | -388.298288 | 35.439 | CCC1CC(C1)C1CO1 | CCC1CC(C2CO2)C1 | false | CCC1CC(C2CC2)C1 | C1CC(C2CO2)C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
53,053 | 3.14665 | 0.9277 | 0.72949 | 2.1737 | 93.43 | -0.2132 | -0.0106 | 0.2026 | 1,569.3344 | 0.157394 | -385.886088 | -385.876011 | -385.875067 | -385.922987 | 34.435 | CC#CC1=C(C)COC1 | CC#CC1=C(C)COC1 | true | CCCC1CCCC1C | C1=CCOC1 | 122.167 | 36.969 | 1.3564 | 1 | 0 |
17,582 | 2.72271 | 2.39634 | 1.8456 | 1.2294 | 71.56 | -0.2418 | 0.0792 | 0.3211 | 822.4802 | 0.153514 | -347.759464 | -347.751935 | -347.750991 | -347.790581 | 29.865 | CC12CC1(O)C1CC21 | CC12CC1(O)C1CC12 | false | CC12CC1(C)C1CC12 | C1C2C1C1CC21 | 110.156 | 29.2708 | 0.7772 | 1 | 1 |
77,910 | 2.19719 | 1.54979 | 1.39542 | 1.1462 | 75.17 | -0.2294 | 0.0582 | 0.2876 | 1,077.8007 | 0.169052 | -440.23024 | -440.220615 | -440.21967 | -440.264023 | 36.176 | CN1C2C(O)C(O)C12C | CN1C2C(O)C(O)C21C | false | CC1C(C)C2(C)C(C)C12 | C1CC2NC12 | 129.159 | 31.9696 | -1.2055 | 3 | 2 |
6,622 | 7.3169 | 0.63946 | 0.60526 | 0.0579 | 96.74 | -0.2252 | 0.0022 | 0.2274 | 1,889.7411 | 0.151133 | -310.641209 | -310.63111 | -310.630166 | -310.678463 | 34.391 | CC#CC#CC(C)C | CC#CC#CC(C)C | true | CCCCCC(C)C | 106.168 | 36.064 | 1.6691 | 0 | 0 | |
114,711 | 2.55444 | 1.4556 | 1.17657 | 2.8409 | 74.76 | -0.2389 | -0.0317 | 0.2071 | 1,126.3869 | 0.159221 | -423.040394 | -423.031946 | -423.031002 | -423.073764 | 31.737 | CCC1CC2OC2C1=O | CCC1CC2OC2C1=O | true | CCC1CC2CC2C1C | O=C1CCC2OC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
6,851 | 3.14572 | 1.7127 | 1.50035 | 0.2377 | 83.58 | -0.2357 | 0.032 | 0.2677 | 994.795 | 0.201514 | -313.099667 | -313.091434 | -313.09049 | -313.131493 | 33.025 | CC1(C)CCCC=C1 | CC1(C)C=CCCC1 | false | CC1(C)CCCCC1 | C1=CCCCC1 | 110.2 | 36.772 | 2.7527 | 0 | 0 |
112,981 | 4.68382 | 0.76678 | 0.72058 | 2.1441 | 83.94 | -0.229 | 0.0766 | 0.3056 | 1,626.4821 | 0.193875 | -404.296769 | -404.287355 | -404.28641 | -404.331658 | 35.094 | OCC1CC(C1)N1CC1 | OCC1CC(N2CC2)C1 | false | CCC1CC(C2CC2)C1 | C1CC(N2CC2)C1 | 127.187 | 35.1708 | 0.0729 | 2 | 1 |
312 | 7.09839 | 2.5176 | 2.36131 | 1.5588 | 56.92 | -0.2399 | 0.0942 | 0.3341 | 627.2141 | 0.14242 | -271.628346 | -271.621668 | -271.620724 | -271.658548 | 24.277 | CC1CC(C)O1 | CC1CC(C)O1 | true | CC1CC(C)C1 | C1COC1 | 86.134 | 24.626 | 1.1837 | 1 | 0 |
30,192 | 4.49753 | 1.10892 | 0.92476 | 2.0725 | 80.89 | -0.1811 | 0.0448 | 0.2259 | 1,259.2845 | 0.148296 | -401.951205 | -401.942925 | -401.941981 | -401.983946 | 31.759 | CC1CC2=CC(O)=CN12 | CC1Cc2cc(O)cn21 | false | CC1CC2CC(C)C2C1 | c1cc2n(c1)CC2 | 123.155 | 34.5118 | 1.3108 | 2 | 1 |
49,653 | 2.91274 | 1.4223 | 1.26179 | 3.2549 | 76.16 | -0.2316 | -0.0348 | 0.1968 | 1,051.9718 | 0.148895 | -401.90596 | -401.898565 | -401.897621 | -401.938082 | 29.057 | O=CC1C2C3CC3CN12 | O=CC1C2C3CC3CN12 | true | CCC1C2CC3CC3C12 | C1C2CN3CC3C12 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
106,618 | 2.61829 | 1.40294 | 1.22585 | 2.2437 | 77.2 | -0.2478 | 0.0729 | 0.3208 | 1,134.7636 | 0.183366 | -424.210198 | -424.201616 | -424.200671 | -424.243134 | 33.701 | CC1C2CCC1(CO)O2 | CC1C2CCC1(CO)O2 | true | CCC12CCC(C1)C2C | C1CC2CC1O2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
78,111 | 2.21177 | 1.71536 | 1.19069 | 1.8183 | 78.59 | -0.2292 | 0.0728 | 0.302 | 1,133.5835 | 0.179797 | -424.198744 | -424.189211 | -424.188267 | -424.23204 | 37.147 | CC12OC(C)(C)C1C2O | CC1(C)OC2(C)C(O)C12 | false | CC1C2C(C)(C)CC12C | C1OC2CC12 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
42,570 | 3.39653 | 1.6118 | 1.32798 | 3.3553 | 65.97 | -0.2559 | -0.0235 | 0.2323 | 931.6427 | 0.10094 | -436.609128 | -436.602591 | -436.601647 | -436.640116 | 25.619 | O=C1C2C3N2C1C31CO1 | O=C1C2C3N2C1C31CO1 | true | CC1C2C3C1C1(CC1)C23 | O=C1C2C3N2C1C31CO1 | 123.111 | 26.893 | -1.2269 | 3 | 0 |
87,868 | 2.97081 | 1.21847 | 1.19398 | 0.0797 | 89.4 | -0.2481 | 0.0836 | 0.3317 | 1,219.2266 | 0.206326 | -351.120495 | -351.111788 | -351.110844 | -351.154134 | 34.317 | CC1CC11CC2CCC12 | CC1CC12CC1CCC12 | false | CC1CC12CC1CCC12 | C1CC2C1CC21CC1 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
77,349 | 2.58162 | 1.33597 | 1.18656 | 2.4026 | 61.72 | -0.2676 | -0.0609 | 0.2066 | 1,060.7167 | 0.099883 | -473.833897 | -473.82566 | -473.824716 | -473.86771 | 29.212 | OC1C(OCC1=O)C#N | N#CC1OCC(=O)C1O | false | CCC1CCC(C)C1C | O=C1CCOC1 | 127.099 | 26.3668 | -1.16122 | 4 | 1 |
64,120 | 2.63259 | 1.23141 | 1.14615 | 1.3122 | 88.06 | -0.2412 | 0.0728 | 0.3141 | 1,282.346 | 0.227302 | -389.520146 | -389.5099 | -389.508956 | -389.554459 | 40.183 | CC1(C)COC(C)(C)C1 | CC1(C)COC(C)(C)C1 | true | CC1(C)CCC(C)(C)C1 | C1CCOC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
42,510 | 3.5744 | 1.14324 | 0.97917 | 5.0454 | 73.2 | -0.2698 | -0.0579 | 0.2119 | 1,178.6357 | 0.1126 | -416.797303 | -416.789256 | -416.788312 | -416.830538 | 29.2 | O=C1C(CC11CN1)C#N | N#CC1CC2(CN2)C1=O | false | CCC1CC2(CC2)C1C | O=C1CCC12CN2 | 122.127 | 29.4607 | -0.55902 | 3 | 1 |
45,727 | 2.63643 | 1.43519 | 1.11414 | 4.162 | 72.84 | -0.2624 | -0.0126 | 0.2498 | 1,091.93 | 0.111628 | -420.625211 | -420.617119 | -420.616174 | -420.659042 | 29.766 | O=C1CC=CC(O1)C#C | C#CC1C=CCC(=O)O1 | false | CCC1CCCC(C)C1 | O=C1CC=CCO1 | 122.123 | 32.47 | 0.4913 | 2 | 0 |
92,285 | 3.65316 | 1.27988 | 1.08303 | 2.746 | 70.71 | -0.2466 | 0.0238 | 0.2705 | 1,111.9242 | 0.150442 | -439.111149 | -439.10372 | -439.102776 | -439.143306 | 28.973 | OC1CC2OC=NC2C1 | OC1CC2N=COC2C1 | false | CC1CC2CCCC2C1 | C1=NC2CCCC2O1 | 127.143 | 32.3938 | -0.0632 | 3 | 1 |
102,744 | 2.97177 | 0.89549 | 0.76154 | 4.3213 | 76.91 | -0.2513 | 0.0295 | 0.2808 | 1,516.6897 | 0.158575 | -419.179497 | -419.169858 | -419.168913 | -419.215038 | 34.207 | OCC(CN1CC1)C#N | N#CC(CO)CN1CC1 | false | CCC(CC)CC1CC1 | C1CN1 | 126.159 | 32.6288 | -0.56592 | 3 | 1 |
99,068 | 3.79494 | 0.80202 | 0.73164 | 2.6746 | 75.17 | -0.2497 | 0.0143 | 0.264 | 1,565.0715 | 0.146249 | -435.28453 | -435.274296 | -435.273352 | -435.320622 | 35.569 | COC(=N)NC(C)C#N | COC(=N)NC(C)C#N | true | CCC(C)CC(C)CC | 127.147 | 32.9464 | 0.06925 | 3 | 2 | |
105,534 | 2.14046 | 1.4839 | 1.11761 | 1.1587 | 85.83 | -0.2405 | 0.0845 | 0.325 | 1,235.7303 | 0.205132 | -388.256098 | -388.24654 | -388.245595 | -388.291464 | 36.155 | COC1(CCC1)C1CC1 | COC1(C2CC2)CCC1 | false | CCC1(C2CC2)CCC1 | C1CC(C2CC2)C1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
86,798 | 3.2458 | 1.05107 | 0.87666 | 2.0037 | 83.73 | -0.2339 | 0.0095 | 0.2434 | 1,358.2171 | 0.157309 | -385.864614 | -385.855456 | -385.854511 | -385.899088 | 34.153 | CC1OC(CC#C)C=C1 | C#CCC1C=CC(C)O1 | false | CCCC1CCC(C)C1 | C1=CCOC1 | 122.167 | 36.925 | 1.3532 | 1 | 0 |
116,749 | 5.45644 | 0.62816 | 0.57121 | 0.1776 | 81.54 | -0.2539 | -0.0132 | 0.2407 | 1,986.4827 | 0.167807 | -440.328179 | -440.317537 | -440.316593 | -440.365306 | 36.574 | CCN=COC(=O)CC | CCN=COC(=O)CC | true | CCCCCC(C)CC | 129.159 | 35.416 | 0.9878 | 3 | 0 | |
51,380 | 3.14096 | 1.25121 | 1.10523 | 4.8677 | 64.24 | -0.2791 | -0.0101 | 0.269 | 1,089.3621 | 0.099811 | -473.796963 | -473.789374 | -473.78843 | -473.829829 | 27.524 | N=C1OC2C(OC=O)C12 | N=C1OC2C(OC=O)C12 | true | CCCC1C2CC(C)C12 | N=C1OC2CC12 | 127.099 | 27.0267 | -0.46613 | 4 | 1 |
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