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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
90,074 | 2.60298 | 1.80728 | 1.52596 | 2.0527 | 73.03 | -0.2317 | 0.0715 | 0.3032 | 937.875 | 0.147928 | -438.945021 | -438.937589 | -438.936645 | -438.976235 | 30.903 | OC1CC23CC(N2)C13O | OC1CC23CC(N2)C13O | true | CC1CC23CC(C2)C13C | C1CC23CC(N2)C13 | 127.143 | 29.8453 | -1.4036 | 3 | 3 |
34,955 | 3.05366 | 1.52201 | 1.45352 | 0.7515 | 83.75 | -0.2492 | 0.0468 | 0.296 | 997.2168 | 0.160714 | -348.681178 | -348.673946 | -348.673002 | -348.712572 | 29.946 | C#CC1C2CC3CC1C23 | C#CC1C2CC3CC1C32 | false | CCC1C2CC3CC1C32 | C1C2CC3CC1C23 | 118.179 | 35.517 | 1.5216 | 0 | 0 |
42,037 | 3.31884 | 1.42872 | 1.06364 | 1.4073 | 70.64 | -0.2516 | 0.0848 | 0.3364 | 1,109.3949 | 0.162743 | -460.154828 | -460.147588 | -460.146644 | -460.186591 | 28.423 | C1OCC2OCOCC12 | C1OCC2COCC2O1 | false | C1CCC2CCCC2C1 | C1OCC2COCC2O1 | 130.143 | 30.001 | 0.0057 | 3 | 0 |
71,730 | 2.52213 | 2.03713 | 1.46604 | 1.9803 | 81.15 | -0.2151 | 0.0787 | 0.2938 | 976.7227 | 0.171714 | -365.967843 | -365.960088 | -365.959144 | -365.999462 | 31.388 | CC12CC3C4N3C1C24C | CC12CC3C4N3C1C42C | false | CC12CC3C4C3C1(C)C42 | C1C2C3C2N2C1C32 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
104,305 | 2.74439 | 1.26843 | 1.20184 | 1.4597 | 83.87 | -0.2262 | 0.0812 | 0.3074 | 1,204.7776 | 0.206034 | -388.284775 | -388.275725 | -388.27478 | -388.317971 | 35.862 | CCC1(C)COC2CC12 | CCC1(C)COC2CC21 | false | CCC1(C)CCC2CC21 | C1CC2CC2O1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
4,252 | 4.05236 | 2.12156 | 1.39252 | 3.9379 | 56.4 | -0.2732 | -0.0598 | 0.2134 | 788.7318 | 0.07427 | -430.782444 | -430.776268 | -430.775324 | -430.813289 | 22.374 | N=C1OC(=O)NC=N1 | N=c1nc[nH]c(=O)o1 | false | CC1CCCC(C)C1 | N=c1nc[nH]c(=O)o1 | 113.076 | 22.9784 | -1.15763 | 4 | 2 |
120,821 | 2.18721 | 0.92917 | 0.69909 | 2.3293 | 84.06 | -0.2313 | -0.0241 | 0.2072 | 1,669.0007 | 0.191681 | -404.328209 | -404.317788 | -404.316844 | -404.365177 | 36.771 | CCCN1CC1CC=O | CCCN1CC1CC=O | true | CCCC1CC1CCC | C1CN1 | 127.187 | 36.333 | 0.6696 | 2 | 0 |
118,862 | 2.49914 | 0.98514 | 0.84998 | 1.5789 | 76.75 | -0.235 | 0.0775 | 0.3125 | 1,479.2571 | 0.179048 | -461.316568 | -461.305947 | -461.305003 | -461.352649 | 37.721 | COCC1(O)CC1OC | COCC1(O)CC1OC | true | CCCC1(C)CC1CC | C1CC1 | 132.159 | 32.2398 | -0.2174 | 3 | 1 |
23,392 | 3.02374 | 1.33121 | 1.25414 | 0.7539 | 75.45 | -0.2376 | 0.0105 | 0.2481 | 1,072.0662 | 0.149269 | -439.023881 | -439.016253 | -439.015309 | -439.055936 | 29.928 | ON=C1C2CC1COC2 | ON=C1C2COCC1C2 | false | CCC1C2CCCC1C2 | N=C1C2COCC1C2 | 127.143 | 31.6375 | 0.4829 | 3 | 1 |
113,360 | 2.25352 | 1.14089 | 0.85912 | 3.3136 | 73.43 | -0.2531 | -0.041 | 0.2121 | 1,396.9229 | 0.155805 | -460.146541 | -460.136338 | -460.135394 | -460.182587 | 35.648 | CCC1OC1(CO)C=O | CCC1OC1(C=O)CO | false | CCC1CC1(CC)CC | C1CO1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
37,240 | 3.35338 | 1.46873 | 1.323 | 0.2642 | 85.32 | -0.2309 | 0.0824 | 0.3134 | 1,058.415 | 0.184055 | -349.884679 | -349.877328 | -349.876384 | -349.916098 | 31.044 | C1C2C1C1C2CC11CC1 | C1C2C1C1C2CC12CC2 | false | C1C2C1C1C2CC12CC2 | C1C2C1C1C2CC12CC2 | 120.195 | 34.861 | 2.0524 | 0 | 0 |
125,057 | 2.65842 | 1.56831 | 0.99383 | 1.5659 | 74.45 | -0.2294 | -0.0071 | 0.2223 | 1,135.0232 | 0.126205 | -430.271336 | -430.262833 | -430.261889 | -430.304942 | 31.162 | CC1=C(N=NN1)C(N)=N | Cc1[nH]nnc1C(=N)N | false | CC(C)C1CCCC1C | c1c[nH]nn1 | 125.135 | 32.1358 | -0.60281 | 3 | 3 |
78,299 | 2.76918 | 1.32921 | 1.08532 | 1.6684 | 68.28 | -0.203 | 0.0646 | 0.2675 | 1,127.1365 | 0.132502 | -458.859331 | -458.850352 | -458.849407 | -458.8927 | 34.247 | OC1C2C1C1(O)CC21O | OC1C2C1C1(O)CC21O | true | CC1C2C1C1(C)CC21C | C1C2C1C1CC21 | 128.127 | 27.5034 | -1.5272 | 3 | 3 |
126,478 | 2.07221 | 1.42565 | 0.90145 | 4.1758 | 73.94 | -0.2477 | -0.0001 | 0.2476 | 1,290.5079 | 0.147006 | -439.07988 | -439.070673 | -439.069729 | -439.114805 | 32.638 | CCC1=NOC=C1CO | CCc1nocc1CO | false | CCC1CCCC1CC | c1cnoc1 | 127.143 | 31.8038 | 0.7293 | 3 | 1 |
109,542 | 2.05557 | 1.44759 | 0.98048 | 2.6419 | 78.91 | -0.2324 | -0.0121 | 0.2202 | 1,268.9982 | 0.18016 | -424.235288 | -424.224997 | -424.224053 | -424.270588 | 37.16 | CC1C(CO)C(C)C1=O | CC1C(=O)C(C)C1CO | false | CCC1C(C)C(C)C1C | O=C1CCC1 | 128.171 | 33.9108 | 0.4498 | 2 | 1 |
61,102 | 2.46364 | 1.23915 | 1.03164 | 4.2998 | 77.5 | -0.2676 | -0.0021 | 0.2656 | 1,189.3594 | 0.10906 | -379.593345 | -379.583479 | -379.582535 | -379.627967 | 35.593 | NC(CC#C)(C#C)C#N | C#CCC(N)(C#C)C#N | false | CCCC(C)(CC)CC | 118.139 | 34.8144 | -0.13602 | 2 | 1 | |
91,208 | 2.06583 | 1.64532 | 1.5325 | 2.9833 | 71.97 | -0.2413 | 0.0142 | 0.2555 | 1,016.132 | 0.147127 | -439.093543 | -439.084871 | -439.083927 | -439.126646 | 32.76 | CC1CC2NC(=O)C12O | CC1CC2NC(=O)C12O | true | CC1CC2CC(C)C12C | O=C1NC2CCC12 | 127.143 | 30.6615 | -0.7443 | 2 | 2 |
59,321 | 2.72468 | 1.235 | 0.93757 | 3.8623 | 73.33 | -0.2425 | 0.0194 | 0.2619 | 1,266.2215 | 0.158389 | -456.332903 | -456.323214 | -456.32227 | -456.367489 | 35.601 | CC(O)C1OC(=N)C1N | CC(O)C1OC(=N)C1N | true | CC(C)C1CC(C)C1C | N=C1CCO1 | 130.147 | 32.2559 | -0.92943 | 4 | 3 |
103,017 | 1.98646 | 1.47711 | 1.14119 | 5.8916 | 66.09 | -0.2608 | 0.0091 | 0.2699 | 1,117.8191 | 0.122856 | -474.997025 | -474.98778 | -474.986835 | -475.030891 | 33.825 | OCC1(C#N)C(O)C1O | N#CC1(CO)C(O)C1O | false | CCC1(CC)C(C)C1C | C1CC1 | 129.115 | 27.1454 | -1.77592 | 4 | 3 |
71,760 | 3.37933 | 1.89655 | 1.57682 | 1.2311 | 73.5 | -0.2271 | 0.0702 | 0.2973 | 879.3764 | 0.150503 | -401.878514 | -401.872258 | -401.871314 | -401.908625 | 27.195 | OC12CC3C4CN(C14)C23 | OC12CC3C4CN(C41)C32 | false | CC12CC3C4CC(C41)C32 | C1C2C3CN4C2C1C34 | 123.155 | 30.8288 | -0.5664 | 2 | 1 |
130,807 | 8.11467 | 0.65034 | 0.60208 | 1.3279 | 79.23 | -0.2675 | -0.0838 | 0.1837 | 1,669.5506 | 0.077093 | -435.454833 | -435.44714 | -435.446196 | -435.488472 | 26.15 | O=CC#CC1=CON=C1 | O=CC#Cc1cnoc1 | false | CCCCC1CCCC1 | c1cnoc1 | 121.095 | 29.445 | 0.225 | 3 | 0 |
29,007 | 2.57159 | 1.57792 | 0.98385 | 1.4456 | 80.99 | -0.2544 | -0.0728 | 0.1816 | 1,143.1828 | 0.125376 | -400.827328 | -400.81945 | -400.818505 | -400.859979 | 28.968 | CC1=NC=CC=C1C=O | Cc1ncccc1C=O | false | CCC1CCCCC1C | c1ccncc1 | 121.139 | 34.3615 | 1.20252 | 2 | 0 |
54,207 | 3.01642 | 1.42821 | 1.1997 | 3.2149 | 63.68 | -0.261 | 0.0062 | 0.2671 | 1,031.2308 | 0.124559 | -475.011521 | -475.003711 | -475.002767 | -475.044005 | 29.964 | [NH3+]C1(CC2OC12)C([O-])=O | [NH3+]C1(C(=O)[O-])CC2OC21 | false | CC(C)C1(C)CC2CC21 | C1CC2OC12 | 129.115 | 23.9041 | -3.1119 | 3 | 1 |
13,585 | 3.44574 | 1.68032 | 1.26575 | 2.5134 | 63.97 | -0.2485 | -0.0785 | 0.17 | 952.8215 | 0.116814 | -399.801724 | -399.793486 | -399.792542 | -399.834805 | 28.547 | CC1CN1C(=O)C=O | CC1CN1C(=O)C=O | true | CCC(C)C1CC1C | C1CN1 | 113.116 | 27.239 | -0.584 | 2 | 0 |
79,093 | 3.05472 | 1.64726 | 1.42251 | 2.0079 | 72.08 | -0.2149 | 0.0106 | 0.2255 | 949.46 | 0.136149 | -421.765702 | -421.758326 | -421.757382 | -421.796946 | 30.105 | OC1C2C3C=CC2C13O | OC1C2C3C=CC2C13O | true | CC1C2C3CCC2C13C | C1=CC2C3CC2C13 | 124.139 | 30.5666 | -0.476 | 2 | 2 |
11,058 | 3.36589 | 2.35045 | 1.97472 | 2.209 | 66.46 | -0.2429 | 0.0875 | 0.3304 | 775.3932 | 0.155726 | -384.959049 | -384.952385 | -384.951441 | -384.989418 | 26.966 | CC12CC(CO1)CO2 | CC12CC(CO1)CO2 | true | CC12CCC(CC1)C2 | C1OC2CC1CO2 | 114.144 | 28.416 | 0.7693 | 2 | 0 |
129,505 | 4.61839 | 1.16372 | 0.93019 | 1.8841 | 63.28 | -0.2444 | -0.053 | 0.1914 | 1,155.6725 | 0.090593 | -482.265758 | -482.257712 | -482.256767 | -482.298806 | 28.979 | NC(=O)N1N=NC(N)=N1 | NC(=O)n1nnc(N)n1 | false | CC1CCC(C(C)C)C1 | c1nn[nH]n1 | 128.095 | 27.2108 | -1.8179 | 6 | 2 |
90,397 | 2.21818 | 1.55862 | 1.34862 | 1.1737 | 74.43 | -0.2371 | 0.0354 | 0.2725 | 1,038.8797 | 0.134109 | -421.756359 | -421.747759 | -421.746815 | -421.788988 | 33.646 | OC1CC2C(C#C)C12O | C#CC1C2CC(O)C12O | false | CCC1C2CC(C)C12C | C1CC2CC12 | 124.139 | 31.3866 | -0.6387 | 2 | 2 |
37,128 | 3.7062 | 1.55292 | 1.47534 | 1.6013 | 76.99 | -0.2026 | 0.0675 | 0.2701 | 958.9865 | 0.161494 | -385.810765 | -385.803991 | -385.803046 | -385.841404 | 28.752 | C1C2C1C13CC21COC3 | C1C2C1C13COCC21C3 | false | C1CC23CC2(C1)C1CC13 | C1C2C1C13COCC21C3 | 122.167 | 31.899 | 1.0428 | 1 | 0 |
104,315 | 2.78668 | 1.33302 | 1.24818 | 1.7167 | 81.42 | -0.2316 | 0.0799 | 0.3115 | 1,155.9702 | 0.194602 | -404.327855 | -404.318855 | -404.31791 | -404.361124 | 35.077 | COC1(C)CCC2NC12 | COC1(C)CCC2NC21 | false | CCC1(C)CCC2CC21 | C1CC2NC2C1 | 127.187 | 35.3597 | 0.5257 | 2 | 1 |
68,084 | 2.58816 | 1.61836 | 1.36251 | 2.3182 | 81.05 | -0.2365 | 0.0053 | 0.2418 | 1,049.8569 | 0.157665 | -385.89352 | -385.884786 | -385.883842 | -385.926397 | 33.498 | CC12CC(C)(C=C1)C2=O | CC12C=CC(C)(C1)C2=O | false | CC1C2(C)CCC1(C)C2 | O=C1C2C=CC1C2 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
129,152 | 2.25042 | 1.75587 | 1.26083 | 3.1831 | 67.77 | -0.2907 | -0.1337 | 0.157 | 960.2723 | 0.058887 | -484.764 | -484.75701 | -484.756066 | -484.795285 | 26.568 | N=C1N=NOC=NC1=O | N=c1nnocnc1=O | false | CC1CCCCCC1C | N=c1nnocnc1=O | 126.075 | 24.2177 | -1.69573 | 6 | 1 |
109,262 | 2.98748 | 1.25726 | 1.02077 | 1.8344 | 84.41 | -0.2335 | 0.0237 | 0.2572 | 1,251.9705 | 0.183752 | -387.092498 | -387.084047 | -387.083103 | -387.125962 | 32.199 | CCC1=CCC2OCC12 | CCC1=CCC2OCC12 | true | CCC1CCC2CCC12 | C1=CC2COC2C1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
92,201 | 2.89464 | 1.59407 | 1.32457 | 0.2414 | 87.4 | -0.2624 | 0.075 | 0.3373 | 1,082.9973 | 0.208984 | -351.149689 | -351.142064 | -351.14112 | -351.181451 | 31.894 | CC1CC2CC3CC1C23 | CC1CC2CC3CC1C23 | true | CC1CC2CC3CC1C23 | C1CC2CC3CC1C23 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
64,644 | 2.30307 | 1.63355 | 1.3992 | 3.5729 | 74.29 | -0.2195 | -0.0174 | 0.2021 | 993.0248 | 0.111569 | -416.774918 | -416.766496 | -416.765552 | -416.807658 | 32.248 | OC1(C=CNC1=N)C#C | C#CC1(O)C=CNC1=N | false | CCC1(C)CCCC1C | N=C1CC=CN1 | 122.127 | 33.7852 | -0.55513 | 2 | 3 |
12,024 | 3.85127 | 1.24245 | 1.18111 | 1.3308 | 76.15 | -0.2446 | 0.0779 | 0.3225 | 1,129.5769 | 0.175566 | -348.976734 | -348.967993 | -348.967049 | -349.009895 | 33.393 | CC1(O)CC1C1CC1 | CC1(O)CC1C1CC1 | true | CC1(C)CC1C1CC1 | C1CC1C1CC1 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
62,250 | 5.95774 | 0.56793 | 0.53439 | 3.0252 | 71.41 | -0.2719 | -0.0467 | 0.2251 | 1,924.7971 | 0.133926 | -455.139018 | -455.129111 | -455.128167 | -455.175493 | 33.695 | OC(CNCC=O)C#N | N#CC(O)CNCC=O | false | CCCCCC(C)CC | 128.131 | 30.5535 | -1.34062 | 4 | 2 | |
101,229 | 3.77875 | 0.79159 | 0.71331 | 2.4119 | 82.31 | -0.2544 | 0.0646 | 0.3189 | 1,659.9994 | 0.204845 | -425.414467 | -425.404322 | -425.403378 | -425.449783 | 38.05 | CC1CC(C1)C(O)CO | CC1CC(C(O)CO)C1 | false | CCC(C)C1CC(C)C1 | C1CCC1 | 130.187 | 34.9806 | 0.3857 | 2 | 2 |
118,882 | 2.85933 | 1.1515 | 0.99109 | 1.694 | 82.26 | -0.2288 | 0.0796 | 0.3084 | 1,321.4207 | 0.192701 | -404.298942 | -404.289459 | -404.288515 | -404.333327 | 35.872 | CCOC1(C)CN2CC12 | CCOC1(C)CN2CC21 | false | CCCC1(C)CC2CC21 | C1CN2CC12 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
51,967 | 5.25501 | 0.80632 | 0.73757 | 6.0437 | 68.67 | -0.267 | -0.0216 | 0.2454 | 1,484.319 | 0.122547 | -475.031366 | -475.022387 | -475.021443 | -475.066538 | 30.691 | O=COCC(=O)N1CC1 | O=COCC(=O)N1CC1 | true | CCCCC(C)C1CC1 | C1CN1 | 129.115 | 28.596 | -0.9984 | 3 | 0 |
131,885 | 2.78652 | 1.66195 | 1.04779 | 3.0531 | 66.11 | -0.2814 | -0.0954 | 0.186 | 1,041.1891 | 0.088794 | -489.831917 | -489.824228 | -489.823284 | -489.865503 | 26.512 | CC1=C(OC=N1)N(=O)=O | Cc1ncoc1[N+](=O)[O-] | false | CC(C)C1CCCC1C | c1cocn1 | 128.087 | 27.8944 | 0.89122 | 4 | 0 |
43,106 | 2.59475 | 2.06436 | 1.5417 | 3.7826 | 74.31 | -0.2369 | 0.0103 | 0.2472 | 909.4377 | 0.1515 | -401.961055 | -401.954394 | -401.95345 | -401.992187 | 26.858 | O=C1C2CC3CCN1C23 | O=C1C2CC3CCN1C32 | false | CC1C2CCC3CC1C32 | O=C1C2CC3CCN1C32 | 123.155 | 31.715 | 0.237 | 1 | 0 |
116,235 | 1.84724 | 1.7148 | 0.93338 | 3.6002 | 78.2 | -0.2477 | 0.0189 | 0.2666 | 1,270.976 | 0.171818 | -440.306602 | -440.297414 | -440.29647 | -440.34134 | 33.231 | CN=C1OCCC1CO | CN=C1OCCC1CO | true | CCC1CCCC1CC | N=C1CCCO1 | 129.159 | 34.5038 | 0.0435 | 3 | 1 |
29,919 | 3.4227 | 1.32238 | 0.96157 | 7.8061 | 76.18 | -0.218 | 0.0001 | 0.2181 | 1,154.8902 | 0.114608 | -413.042018 | -413.033562 | -413.032618 | -413.075205 | 30.317 | CN1C=NC(C#N)=C1N | Cn1cnc(C#N)c1N | false | CCC1CCC(C)C1C | c1c[nH]cn1 | 122.131 | 32.3354 | -0.12602 | 4 | 1 |
86,187 | 2.18972 | 1.41857 | 1.15562 | 1.1037 | 80.69 | -0.2537 | 0.0751 | 0.3288 | 1,206.4466 | 0.204715 | -425.445717 | -425.435761 | -425.434817 | -425.47976 | 38.936 | CC1CC(O)CC1(C)O | CC1CC(O)CC1(C)O | true | CC1CC(C)C(C)(C)C1 | C1CCCC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
14,939 | 4.79488 | 1.50403 | 1.19377 | 0.3674 | 61.98 | -0.2562 | -0.0416 | 0.2146 | 951.8886 | 0.119299 | -399.817703 | -399.810419 | -399.809475 | -399.850378 | 25.772 | O=CC1CCN=CO1 | O=CC1CCN=CO1 | true | CCC1CCCCC1 | C1=NCCCO1 | 113.116 | 28.913 | 0.0025 | 3 | 0 |
131,886 | 2.77485 | 1.68464 | 1.04896 | 4.9114 | 73.86 | -0.2135 | -0.0617 | 0.1517 | 1,043.9158 | 0.102451 | -469.969442 | -469.961902 | -469.960958 | -470.001343 | 28.855 | NC1=C(NC=C1)N(=O)=O | Nc1cc[nH]c1[N+](=O)[O-] | false | CC(C)C1CCCC1C | c1cc[nH]c1 | 127.103 | 31.8595 | 0.5051 | 3 | 2 |
25,624 | 3.60663 | 0.97091 | 0.76926 | 2.7718 | 88.41 | -0.1773 | 0.0089 | 0.1862 | 1,446.707 | 0.125478 | -396.954085 | -396.945027 | -396.944082 | -396.989221 | 32.326 | CC#CC1=C(N)N=CN1 | CC#Cc1[nH]cnc1N | false | CCCC1CCCC1C | c1c[nH]cn1 | 121.143 | 35.5521 | 0.3633 | 2 | 2 |
91,836 | 3.63244 | 1.17952 | 1.08475 | 1.8775 | 82.07 | -0.2514 | 0.0268 | 0.2782 | 1,187.7844 | 0.158538 | -385.858861 | -385.850404 | -385.84946 | -385.89152 | 33.19 | CC1CC2OC2(C1)C#C | C#CC12CC(C)CC1O2 | false | CCC12CC(C)CC1C2 | C1CC2OC2C1 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
37,899 | 3.14863 | 2.11486 | 1.70433 | 1.2389 | 74.35 | -0.2273 | 0.0836 | 0.3109 | 842.0265 | 0.151616 | -401.860624 | -401.85475 | -401.853806 | -401.890466 | 25.658 | C1N2C3CC4OCC13C24 | C1C2OCC34CN(C13)C24 | false | C1CC23CC4C2CC1C43 | C1C2OCC34CN(C13)C24 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
107,948 | 2.80341 | 1.55326 | 1.31447 | 0.2751 | 86.49 | -0.2162 | 0.0092 | 0.2254 | 1,081.0267 | 0.183728 | -349.908974 | -349.90121 | -349.900266 | -349.941075 | 31.654 | CCC12CC3C1C=CC23 | CCC12CC3C1C=CC32 | false | CCC12CC3C1CCC32 | C1=CC2C3CC2C13 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
133,405 | 2.35758 | 1.85672 | 1.03869 | 2.8855 | 57.46 | -0.2526 | -0.0694 | 0.1832 | 987.9193 | 0.065714 | -537.954441 | -537.947642 | -537.946698 | -537.985949 | 25.066 | FC1=C(F)C(=O)NN=C1 | O=c1[nH]ncc(F)c1F | false | CC1CCCC(C)C1C | O=c1cccn[nH]1 | 132.069 | 24.7737 | 0.0481 | 2 | 1 |
61,367 | 4.17561 | 0.79913 | 0.77653 | 2.3653 | 69.62 | -0.2667 | -0.1041 | 0.1626 | 1,443.7707 | 0.110221 | -453.978617 | -453.969057 | -453.968113 | -454.014444 | 31.888 | CN(CC(=O)C#N)C=O | CN(C=O)CC(=O)C#N | false | CCC(C)CC(C)CC | 126.115 | 29.314 | -0.83272 | 3 | 0 | |
44,148 | 4.56143 | 1.02161 | 0.93223 | 3.4983 | 74.78 | -0.2336 | 0.0111 | 0.2446 | 1,249.4044 | 0.136577 | -417.955129 | -417.947492 | -417.946548 | -417.987605 | 29.392 | O=C1NC2C(C12)N1CC1 | O=C1NC2C1C2N1CC1 | false | CC1CC2C1C2C1CC1 | O=C1NC2C1C2N1CC1 | 124.143 | 30.7817 | -1.2012 | 2 | 1 |
40,351 | 3.93656 | 1.32085 | 1.21161 | 0.9271 | 75.23 | -0.2317 | 0.0038 | 0.2355 | 1,066.4303 | 0.148783 | -401.864807 | -401.857507 | -401.856563 | -401.897247 | 29.117 | C1NC1C12CC(O1)C=C2 | C1=CC2(C3CN3)CC1O2 | false | C1CC2(C3CC3)CC1C2 | C1=CC2(C3CN3)CC1O2 | 123.155 | 33.1517 | 0.0557 | 2 | 1 |
100,196 | 2.28526 | 1.28161 | 1.16821 | 1.7287 | 83.03 | -0.2172 | -0.0286 | 0.1886 | 1,238.5059 | 0.191069 | -404.324774 | -404.314382 | -404.313437 | -404.360393 | 38.015 | CCC(C)(C=O)N1CC1 | CCC(C)(C=O)N1CC1 | true | CCC(C)(CC)C1CC1 | C1CN1 | 127.187 | 36.333 | 0.6696 | 2 | 0 |
95,418 | 2.87807 | 1.12614 | 0.84088 | 4.7447 | 87.87 | -0.2585 | -0.0336 | 0.2249 | 1,374.9632 | 0.172529 | -366.063341 | -366.05466 | -366.053716 | -366.0966 | 33.099 | CC1CCC=C(C1)C#N | CC1CCC=C(C#N)C1 | false | CCC1CCCC(C)C1 | C1=CCCCC1 | 121.183 | 36.711 | 2.25638 | 1 | 0 |
26,495 | 3.50754 | 1.13466 | 1.05586 | 1.9079 | 85.2 | -0.2004 | 0.0488 | 0.2492 | 1,234.8203 | 0.172388 | -366.039692 | -366.031225 | -366.030281 | -366.073018 | 33.225 | CC1(CC1)C1=CNC=C1 | CC1(c2cc[nH]c2)CC1 | false | CC1(C2CCCC2)CC1 | c1cc(C2CC2)c[nH]1 | 121.183 | 37.3787 | 2.0662 | 0 | 1 |
132,557 | 3.09701 | 1.4083 | 0.97463 | 2.8626 | 73.48 | -0.2176 | -0.0405 | 0.1772 | 1,132.2744 | 0.112818 | -458.159197 | -458.151154 | -458.15021 | -458.192033 | 30.027 | CC1=NC(N)=CN=C1F | Cc1nc(N)cnc1F | false | CC1CCC(C)C(C)C1 | c1cnccn1 | 127.122 | 31.1394 | 0.50632 | 3 | 1 |
62,023 | 2.5737 | 0.94241 | 0.79264 | 2.4812 | 72.97 | -0.2351 | -0.0212 | 0.2139 | 1,478.7371 | 0.156733 | -456.377473 | -456.366732 | -456.365787 | -456.415255 | 36.941 | CC(NCC(N)=O)C=O | CC(C=O)NCC(N)=O | false | CCC(C)CCC(C)C | 130.147 | 32.7231 | -1.3513 | 3 | 2 | |
78,613 | 3.21105 | 1.45998 | 1.2098 | 1.0101 | 71.97 | -0.2075 | 0.0585 | 0.266 | 1,055.7771 | 0.146066 | -438.974468 | -438.966146 | -438.965202 | -439.00675 | 32.543 | CN1C2C3C(O)C2(O)C13 | CN1C2C3C(O)C2(O)C31 | false | CC1C2C3C(C)C2(C)C13 | C1C2C3NC2C13 | 127.143 | 29.7856 | -1.5956 | 3 | 2 |
87,174 | 2.51924 | 1.32598 | 1.02492 | 4.1915 | 72.17 | -0.24 | -0.026 | 0.214 | 1,213.1369 | 0.156156 | -460.16463 | -460.154991 | -460.154047 | -460.199137 | 36.063 | CC(=O)CC1(O)CC1O | CC(=O)CC1(O)CC1O | true | CC(C)CC1(C)CC1C | C1CC1 | 130.143 | 30.8716 | -0.5388 | 3 | 2 |
48,844 | 2.92874 | 1.43476 | 1.18394 | 4.2569 | 69.33 | -0.2505 | -0.0219 | 0.2286 | 1,063.0367 | 0.136025 | -458.946089 | -458.938376 | -458.937432 | -458.978537 | 29.249 | O=CC12CC1COCO2 | O=CC12CC1COCO2 | true | CCC12CCCCC1C2 | C1OCC2CC2O1 | 128.127 | 28.806 | -0.0517 | 3 | 0 |
8,392 | 3.87076 | 1.66987 | 1.44818 | 2.737 | 72.66 | -0.2368 | -0.0155 | 0.2213 | 928.9452 | 0.153563 | -347.776311 | -347.768596 | -347.767651 | -347.80969 | 28.634 | CC(=O)C12CC(C1)C2 | CC(=O)C12CC(C1)C2 | true | CC(C)C12CC(C1)C2 | C1C2CC1C2 | 110.156 | 30.455 | 1.3755 | 1 | 0 |
56,406 | 3.94411 | 0.67591 | 0.60957 | 2.0683 | 86.07 | -0.2429 | 0.0116 | 0.2546 | 1,813.6068 | 0.133448 | -384.599571 | -384.589865 | -384.58892 | -384.635289 | 34.845 | OC(C#C)C#CC1CC1 | C#CC(O)C#CC1CC1 | false | CCC(C)CCC1CC1 | C1CC1 | 120.151 | 35.3398 | 0.3939 | 1 | 1 |
112,369 | 2.27813 | 1.46999 | 0.94132 | 1.0607 | 71.85 | -0.2633 | -0.0111 | 0.2522 | 1,228.9726 | 0.136567 | -455.210729 | -455.202204 | -455.20126 | -455.244422 | 31.278 | CCC1OC(=N)NC1=O | CCC1OC(=N)NC1=O | true | CCC1CC(C)CC1C | N=C1NC(=O)CO1 | 128.131 | 31.0334 | -0.15383 | 3 | 2 |
50,116 | 4.82751 | 0.98913 | 0.95083 | 2.3157 | 81.39 | -0.2346 | -0.0276 | 0.2071 | 1,245.6151 | 0.134129 | -384.637546 | -384.629073 | -384.628129 | -384.670902 | 31.817 | O=CC1CC2(CC12)C#C | C#CC12CC(C=O)C1C2 | false | CCC1CC2(CC)CC12 | C1CC2CC12 | 120.151 | 33.544 | 0.8447 | 1 | 0 |
3,027 | 14.21654 | 1.04443 | 1.0355 | 5.7116 | 70.75 | -0.2671 | -0.0389 | 0.2282 | 1,072.5538 | 0.090565 | -286.218259 | -286.211585 | -286.210641 | -286.249199 | 23.41 | N#CC#CC1CC1 | N#CC#CC1CC1 | true | CCCCC1CC1 | C1CC1 | 91.113 | 26.113 | 0.92338 | 1 | 0 |
100,132 | 3.98637 | 0.71855 | 0.70014 | 2.729 | 81.11 | -0.2536 | 0.0565 | 0.3102 | 1,672.3839 | 0.178672 | -424.193252 | -424.18226 | -424.181316 | -424.229255 | 40.426 | CC(O)(CO)CCC#C | C#CCCC(C)(O)CO | false | CCCCC(C)(C)CC | 128.171 | 35.7766 | 0.1431 | 2 | 2 | |
26,376 | 2.82673 | 1.37975 | 1.16286 | 4.4474 | 72.74 | -0.2119 | 0.0251 | 0.237 | 1,123.1938 | 0.147547 | -439.145888 | -439.13726 | -439.136316 | -439.179348 | 32.257 | CC(C)N1C=COC1=O | CC(C)n1ccoc1=O | false | CC(C)C1CCCC1C | O=c1[nH]cco1 | 127.143 | 33.353 | 1.0222 | 3 | 0 |
124,920 | 2.02081 | 1.90233 | 0.98593 | 5.7006 | 71.31 | -0.2449 | -0.0164 | 0.2285 | 1,113.4537 | 0.102111 | -432.918093 | -432.909727 | -432.908782 | -432.951986 | 29.776 | CC1=C(C#N)C(O)=NN1 | Cc1[nH]nc(O)c1C#N | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 123.115 | 29.7045 | 0.2954 | 3 | 2 |
1,088 | 4.13542 | 1.63335 | 1.60648 | 2.673 | 67.84 | -0.2463 | -0.0226 | 0.2237 | 893.1598 | 0.168384 | -310.940764 | -310.931873 | -310.930928 | -310.974254 | 32.047 | CC(C)(C)CC=O | CC(C)(C)CC=O | true | CCCC(C)(C)C | 100.161 | 30.136 | 1.6215 | 1 | 0 | |
131,752 | 4.86484 | 1.07172 | 0.88344 | 2.3049 | 64.3 | -0.2783 | -0.1175 | 0.1608 | 1,202.8614 | 0.088065 | -489.865354 | -489.857456 | -489.856512 | -489.898456 | 27.834 | OCC1=NOC(=O)C=N1 | O=c1cnc(CO)no1 | false | CCC1CCC(C)CC1 | O=c1cncno1 | 128.087 | 26.4908 | -1.0779 | 5 | 1 |
116,961 | 7.03549 | 0.47447 | 0.4657 | 0.7936 | 83.27 | -0.2456 | 0.0371 | 0.2827 | 2,364.7745 | 0.156346 | -422.954502 | -422.944194 | -422.94325 | -422.992664 | 34.703 | COCC#CCC1CO1 | COCC#CCC1CO1 | true | CCCCCCC1CC1 | C1CO1 | 126.155 | 34.009 | 0.4251 | 2 | 0 |
17,915 | 3.16323 | 2.23259 | 2.13805 | 1.5664 | 70.55 | -0.2403 | 0.0201 | 0.2604 | 764.9042 | 0.156844 | -347.812246 | -347.805751 | -347.804806 | -347.84232 | 27.042 | OC1C2CCC1C=C2 | OC1C2C=CC1CC2 | false | CC1C2CCC1CC2 | C1=CC2CCC1C2 | 110.156 | 31.3608 | 0.9433 | 1 | 1 |
23,900 | 4.08655 | 1.22598 | 1.15979 | 3.1476 | 44.97 | -0.2693 | 0.0135 | 0.2828 | 983.6804 | 0.080149 | -546.193927 | -546.186195 | -546.185251 | -546.227408 | 26.304 | FC(F)(F)CNC=O | O=CNCC(F)(F)F | false | CCCCC(C)(C)C | 127.065 | 20.1217 | 0.2947 | 1 | 1 | |
132,685 | 3.15004 | 1.44721 | 0.99163 | 1.1039 | 61.67 | -0.2276 | -0.0494 | 0.1782 | 1,055.2327 | 0.07803 | -513.971415 | -513.964479 | -513.963535 | -514.002798 | 26.62 | OC1=CN=C(O)C(F)=N1 | Oc1cnc(O)c(F)n1 | false | CC1CCC(C)C(C)C1 | c1cnccn1 | 130.078 | 25.3196 | 0.0269 | 4 | 2 |
68,123 | 4.03815 | 1.25761 | 1.12757 | 2.9025 | 73.3 | -0.2461 | -0.0389 | 0.2072 | 1,101.5015 | 0.133745 | -421.790571 | -421.782493 | -421.781549 | -421.82313 | 31.023 | CC12CC(O1)(C=O)C=C2 | CC12C=CC(C=O)(C1)O2 | false | CCC12CCC(C)(C1)C2 | C1=CC2CC1O2 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
1,688 | 4.11772 | 1.70212 | 1.28946 | 2.4166 | 63.48 | -0.2553 | 0.0631 | 0.3184 | 957.8159 | 0.169985 | -348.056093 | -348.047277 | -348.046333 | -348.088867 | 32.331 | CC(C)C(O)CO | CC(C)C(O)CO | true | CCC(C)C(C)C | 104.149 | 27.9306 | -0.0044 | 2 | 2 | |
13,148 | 3.58868 | 1.12001 | 0.94994 | 2.2572 | 70.94 | -0.2547 | 0.0755 | 0.3302 | 1,256.1616 | 0.176663 | -386.120208 | -386.111242 | -386.110298 | -386.153999 | 32.957 | OCCC1CCC1O | OCCC1CCC1O | true | CCCC1CCC1C | C1CCC1 | 116.16 | 30.4336 | 0.1397 | 2 | 2 |
81,521 | 3.7276 | 1.27589 | 1.07568 | 3.9729 | 69.68 | -0.274 | 0.0163 | 0.2903 | 1,088.0718 | 0.123822 | -437.833914 | -437.825844 | -437.8249 | -437.866098 | 31.248 | OC1C2CC1C2(O)C#N | N#CC1(O)C2CC1C2O | false | CCC1(C)C2CC1C2C | C1C2CC1C2 | 125.127 | 28.1666 | -0.74832 | 3 | 2 |
83,319 | 2.17543 | 1.73341 | 1.43614 | 2.6709 | 74.45 | -0.2298 | -0.0155 | 0.2143 | 1,019.5 | 0.159316 | -423.03366 | -423.025116 | -423.024172 | -423.066331 | 32.862 | CC12CCC(C1O)C2=O | CC12CCC(C1=O)C2O | false | CC1C2CCC1(C)C2C | O=C1C2CCC1C2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
101,181 | 3.60731 | 0.9379 | 0.86998 | 1.4455 | 78.74 | -0.2348 | 0.0659 | 0.3008 | 1,423.5386 | 0.181281 | -424.14998 | -424.140812 | -424.139868 | -424.184389 | 34.587 | CCC(O)C1C2CC1O2 | CCC(O)C1C2CC1O2 | true | CCC(C)C1C2CC1C2 | C1C2CC1O2 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
49,533 | 2.77247 | 1.60774 | 1.20856 | 2.4188 | 70.5 | -0.247 | 0.0039 | 0.251 | 1,016.731 | 0.123691 | -437.800527 | -437.793147 | -437.792203 | -437.832544 | 28.237 | O=CN1C2CC1C21CO1 | O=CN1C2CC1C21CO1 | true | CCC1C2CC1C21CC1 | C1C2NC1C21CO1 | 125.127 | 28.779 | -0.6317 | 2 | 0 |
22,407 | 5.96469 | 0.64161 | 0.61325 | 1.4783 | 81.16 | -0.2409 | 0.0079 | 0.2488 | 1,823.0161 | 0.168503 | -440.220083 | -440.210117 | -440.209172 | -440.25656 | 35.383 | COCC1CC(C1)=NO | COCC1CC(=NO)C1 | false | CCCC1CC(CC)C1 | N=C1CCC1 | 129.159 | 33.8215 | 0.873 | 3 | 1 |
78,281 | 2.39077 | 1.64449 | 1.26883 | 1.6086 | 80.42 | -0.2114 | 0.0615 | 0.2728 | 1,088.588 | 0.168297 | -403.03868 | -403.029264 | -403.02832 | -403.073057 | 35.299 | CN1C2C3C(O)C3C12C | CN1C2C3C(O)C3C21C | false | CC1C2C1C1(C)C(C)C21 | C1C2C1C1NC21 | 125.171 | 32.9428 | -0.3204 | 2 | 1 |
43,442 | 2.96481 | 1.46374 | 1.06129 | 1.9863 | 72.76 | -0.2527 | -0.0125 | 0.2402 | 1,096.8297 | 0.126445 | -434.095091 | -434.087439 | -434.086495 | -434.127851 | 29.102 | N=C1CC2(CN2)C(=O)N1 | N=C1CC2(CN2)C(=O)N1 | true | CC1CC(C)C2(CC2)C1 | N=C1CC2(CN2)C(=O)N1 | 125.131 | 31.2201 | -1.17443 | 3 | 3 |
121,779 | 3.06911 | 0.89425 | 0.73153 | 3.1558 | 79.19 | -0.265 | 0.0109 | 0.276 | 1,548.3746 | 0.144516 | -401.914388 | -401.903982 | -401.903038 | -401.951122 | 35.801 | CCOCC(C#C)C#N | C#CC(C#N)COCC | false | CCCCC(CC)CC | 123.155 | 34.429 | 0.79588 | 2 | 0 | |
2,593 | 3.18556 | 2.78007 | 1.76285 | 4.8568 | 54.59 | -0.257 | 0.0066 | 0.2636 | 717.8868 | 0.101599 | -340.610046 | -340.602891 | -340.601946 | -340.641278 | 25.182 | NCC1(CO1)C#N | N#CC1(CN)CO1 | false | CCC1(CC)CC1 | C1CO1 | 98.105 | 23.3504 | -0.76232 | 3 | 1 |
86,475 | 2.34762 | 1.41897 | 1.02864 | 5.2743 | 70.73 | -0.3073 | -0.0443 | 0.263 | 1,159.0914 | 0.111215 | -416.805769 | -416.797068 | -416.796124 | -416.839819 | 30.929 | CC1CC(O1)(C#N)C#N | CC1CC(C#N)(C#N)O1 | false | CCC1(CC)CC(C)C1 | C1COC1 | 122.127 | 29.121 | 0.58116 | 3 | 0 |
68,921 | 2.19501 | 1.74755 | 1.22154 | 1.1775 | 85.21 | -0.2191 | 0.0822 | 0.3012 | 1,144.3592 | 0.206115 | -388.292292 | -388.283248 | -388.282304 | -388.325267 | 36.056 | CC12CC1(C)OCCC2 | CC12CCCOC1(C)C2 | false | CC12CCCCC1(C)C2 | C1COC2CC2C1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
65,757 | 2.99661 | 1.20612 | 1.14621 | 1.5614 | 65.25 | -0.2686 | -0.0083 | 0.2603 | 1,113.3364 | 0.123403 | -475.071348 | -475.062552 | -475.061608 | -475.105219 | 31.202 | CC1(COC1=O)NC=O | CC1(NC=O)COC1=O | false | CCCC1(C)CCC1C | O=C1CCO1 | 129.115 | 28.5637 | -0.9521 | 3 | 1 |
33,483 | 2.22138 | 1.77106 | 1.19014 | 3.1695 | 75.62 | -0.2443 | -0.0093 | 0.235 | 1,037.5894 | 0.111736 | -379.585715 | -379.577707 | -379.576763 | -379.618177 | 30.555 | C#CC1(NC2CC12)C#N | C#CC1(C#N)NC2CC21 | false | CCC1(CC)CC2CC21 | C1NC2CC12 | 118.139 | 32.2077 | -0.12632 | 2 | 1 |
120,023 | 2.5828 | 1.07018 | 0.84223 | 3.4607 | 73.6 | -0.237 | -0.0169 | 0.2201 | 1,408.8105 | 0.156196 | -460.147793 | -460.137868 | -460.136923 | -460.183849 | 34.801 | COCC1C(O)CC1=O | COCC1C(=O)CC1O | false | CCCC1C(C)CC1C | O=C1CCC1 | 130.143 | 30.9968 | -0.4173 | 3 | 1 |
60,014 | 3.0152 | 0.82644 | 0.75774 | 4.0957 | 80.83 | -0.2494 | 0.0162 | 0.2657 | 1,586.9071 | 0.180773 | -420.404911 | -420.394403 | -420.393459 | -420.440983 | 37.724 | CC(O)CN(C)CC#N | CC(O)CN(C)CC#N | true | CCCC(C)CC(C)C | 128.175 | 34.7908 | -0.17742 | 3 | 1 | |
71,084 | 2.99333 | 1.56766 | 1.40812 | 3.2465 | 79.05 | -0.2316 | -0.0033 | 0.2283 | 1,003.5617 | 0.160819 | -385.883297 | -385.876068 | -385.875124 | -385.914594 | 29.741 | CC12CC3C(C1)C(=O)C23 | CC12CC3C(=O)C1C3C2 | false | CC1C2CC3(C)CC2C13 | O=C1C2CC3CC2C13 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
124,974 | 3.1468 | 1.20287 | 0.88154 | 3.7724 | 75.15 | -0.242 | 0.0109 | 0.253 | 1,253.4458 | 0.125525 | -396.971563 | -396.962888 | -396.961944 | -397.006792 | 30.256 | CC1=C(CC#N)NN=C1 | Cc1cn[nH]c1CC#N | false | CCCC1CCCC1C | c1cn[nH]c1 | 121.143 | 32.6417 | 0.7842 | 2 | 1 |
71,340 | 3.20591 | 1.60759 | 1.26411 | 1.6229 | 84.49 | -0.2294 | 0.0951 | 0.3246 | 1,055.3555 | 0.17057 | -365.904227 | -365.896467 | -365.895523 | -365.935923 | 31.696 | CC12CC3C1C1(CC1)N23 | CC12CC3C1C1(CC1)N32 | false | CC12CC3C1C1(CC1)C32 | C1C2C3C1N2C31CC1 | 121.183 | 34.104 | 0.9954 | 1 | 0 |
113,996 | 4.10719 | 0.64503 | 0.60341 | 1.5332 | 78.45 | -0.2628 | 0.0515 | 0.3144 | 1,830.5004 | 0.156578 | -422.964808 | -422.954762 | -422.953818 | -423.001123 | 35.748 | OCC1OC1CCC#C | C#CCCC1OC1CO | false | CCCCC1CC1CC | C1CO1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
74,015 | 2.23793 | 1.90935 | 1.10648 | 4.5507 | 73.36 | -0.2172 | -0.0262 | 0.191 | 1,064.7385 | 0.124727 | -437.876605 | -437.868782 | -437.867838 | -437.908996 | 29.259 | CC1=C2COC2C(=O)N1 | CC1=C2COC2C(=O)N1 | true | CC1CC(C)C2CCC12 | O=C1NC=C2COC12 | 125.127 | 30.5827 | -0.211 | 2 | 1 |
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