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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
103,689 | 1.96136 | 1.5914 | 1.14073 | 1.1224 | 78.54 | -0.2319 | 0.0435 | 0.2754 | 1,154.9303 | 0.156055 | -422.978335 | -422.968363 | -422.967419 | -423.012763 | 37.736 | CC1(CC1(O)CO)C#C | C#CC1(C)CC1(O)CO | false | CCC1(C)CC1(C)CC | C1CC1 | 126.155 | 33.5926 | -0.247 | 2 | 2 |
69,394 | 3.33367 | 1.33886 | 1.04522 | 3.7159 | 69.77 | -0.2488 | -0.0261 | 0.2227 | 1,096.7757 | 0.111721 | -453.926047 | -453.917886 | -453.916942 | -453.959015 | 30.021 | OC12CC1N(C=O)C2=N | N=C1N(C=O)C2CC12O | false | CCC1C(C)C2(C)CC12 | N=C1NC2CC12 | 126.115 | 28.9845 | -1.06093 | 3 | 2 |
125,687 | 2.98336 | 1.26273 | 0.9846 | 0.4071 | 75.31 | -0.2529 | -0.0005 | 0.2524 | 1,186.9182 | 0.124389 | -396.910168 | -396.901458 | -396.900513 | -396.944238 | 31.329 | CC1=NNN=C1CC#C | C#CCc1n[nH]nc1C | false | CCCC1CCCC1C | c1cn[nH]n1 | 121.143 | 33.6567 | 0.28882 | 2 | 1 |
45,494 | 3.02067 | 1.74333 | 1.53724 | 4.671 | 70.27 | -0.2592 | 0.01 | 0.2692 | 912.7143 | 0.13965 | -421.875575 | -421.869202 | -421.868258 | -421.906308 | 26.145 | O=C1OC2CCC3C2C13 | O=C1OC2CCC3C1C23 | false | CC1CC2CCC3C1C23 | O=C1OC2CCC3C1C23 | 124.139 | 29.584 | 0.5678 | 2 | 0 |
17,488 | 3.6179 | 2.49703 | 1.98474 | 2.2362 | 62.75 | -0.2153 | 0.0778 | 0.2931 | 729.0547 | 0.130908 | -383.693962 | -383.687627 | -383.686683 | -383.723994 | 25.533 | CC12COC3C(O1)C23 | CC12COC3C(O1)C32 | false | CC12CCC3C(C1)C32 | C1OC2C3OC1C23 | 112.128 | 26.508 | 0.1725 | 2 | 0 |
98,067 | 3.14749 | 1.01213 | 0.90687 | 5.0915 | 64.98 | -0.2549 | -0.0807 | 0.1742 | 1,292.6562 | 0.109637 | -491.101549 | -491.091663 | -491.090719 | -491.137464 | 33.964 | NC(=N)C(=O)C(=O)CO | N=C(N)C(=O)C(=O)CO | false | CCC(C)C(C)C(C)C | 130.103 | 29.0139 | -1.94713 | 4 | 3 | |
66,731 | 2.67522 | 1.66063 | 1.25843 | 3.7385 | 78.6 | -0.2303 | -0.0162 | 0.2141 | 1,024.7673 | 0.134275 | -384.598678 | -384.590947 | -384.590003 | -384.630892 | 29.817 | CC12C3C4C3C1(C=O)C24 | CC12C3C4C3C1(C=O)C42 | false | CCC12C3C4C3C1(C)C42 | C12C3C1C1C2C31 | 120.151 | 30.564 | 0.6972 | 1 | 0 |
88,848 | 3.74917 | 1.04639 | 0.90008 | 1.487 | 82 | -0.2298 | 0.0181 | 0.2478 | 1,343.6866 | 0.171331 | -403.123795 | -403.115048 | -403.114104 | -403.158123 | 32.457 | CC1NC1C1OCC=C1 | CC1NC1C1C=CCO1 | false | CC1CC1C1CCCC1 | C1=CC(C2CN2)OC1 | 125.171 | 35.2657 | 0.3017 | 2 | 1 |
10,334 | 2.27891 | 1.84427 | 1.19482 | 3.3453 | 68.73 | -0.2432 | -0.0288 | 0.2144 | 1,055.6281 | 0.163014 | -402.179376 | -402.169861 | -402.168916 | -402.214081 | 33.603 | CN(C)C(CO)C=O | CN(C)C(C=O)CO | false | CCC(CC)C(C)C | 117.148 | 30.6248 | -0.8922 | 3 | 1 | |
13,327 | 5.60063 | 1.38487 | 1.12597 | 4.3468 | 61.34 | -0.2419 | -0.0097 | 0.2322 | 998.1693 | 0.108597 | -415.896829 | -415.889449 | -415.888505 | -415.929692 | 25.179 | O=CNC1=NCCO1 | O=CNC1=NCCO1 | true | CCCC1CCCC1 | C1=NCCO1 | 114.104 | 27.4537 | -0.8814 | 3 | 1 |
8,361 | 5.20632 | 1.21135 | 1.18735 | 0.9951 | 76.27 | -0.2465 | 0.0969 | 0.3434 | 1,124.0716 | 0.177276 | -348.955376 | -348.947468 | -348.946524 | -348.9882 | 30.072 | CCOC12CC(C1)C2 | CCOC12CC(C1)C2 | true | CCCC12CC(C1)C2 | C1C2CC1C2 | 112.172 | 31.698 | 1.5754 | 1 | 0 |
93,026 | 2.29395 | 1.84264 | 1.21929 | 1.8411 | 76.14 | -0.2288 | 0.0163 | 0.2451 | 1,048.9951 | 0.159861 | -423.022116 | -423.013918 | -423.012974 | -423.054232 | 33.067 | OC1CC=CC2CC12O | OC1CC=CC2CC12O | true | CC1CCCC2CC12C | C1=CC2CC2CC1 | 126.155 | 32.8206 | 0.0582 | 2 | 2 |
72,720 | 2.58495 | 1.94164 | 1.54354 | 1.8703 | 82.29 | -0.2304 | 0.0619 | 0.2923 | 970.3026 | 0.183415 | -386.984008 | -386.976533 | -386.975589 | -387.015103 | 32.033 | CC12CCC11CCC2O1 | CC12CCC13CCC2O3 | false | CC12CCC13CCC2C3 | C1CC23CCC2C1O3 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
419 | 4.70272 | 3.90423 | 2.33651 | 2.6766 | 53.75 | -0.2374 | -0.0163 | 0.2211 | 567.3641 | 0.118901 | -270.447268 | -270.440964 | -270.44002 | -270.477179 | 22.502 | CC1CCC1=O | CC1CCC1=O | true | CC1CCC1C | O=C1CCC1 | 84.118 | 23.405 | 0.9854 | 1 | 0 |
51,782 | 2.34731 | 1.1284 | 0.82517 | 5.1986 | 71.23 | -0.2569 | -0.0314 | 0.2255 | 1,359.0698 | 0.133869 | -458.977922 | -458.968938 | -458.967994 | -459.0133 | 31.107 | O=COC1CCC1C=O | O=COC1CCC1C=O | true | CCCC1CCC1CC | C1CCC1 | 128.127 | 29.725 | 0.1369 | 3 | 0 |
69,863 | 2.74166 | 1.65831 | 1.19947 | 4.2747 | 73.75 | -0.2511 | -0.0103 | 0.2407 | 1,024.6961 | 0.12305 | -400.685191 | -400.677362 | -400.676418 | -400.717318 | 30.178 | CC12CC1C1OC21C#N | CC12CC1C1OC12C#N | false | CCC12CC1C1CC12C | C1C2C1C1OC21 | 121.139 | 29.431 | 0.68738 | 2 | 0 |
65,175 | 2.52934 | 1.35304 | 1.2152 | 2.4355 | 74.37 | -0.256 | 0.0189 | 0.2749 | 1,115.0423 | 0.132366 | -421.74362 | -421.734604 | -421.73366 | -421.77757 | 33.294 | CC1(CO1)C1OC1C#C | C#CC1OC1C1(C)CO1 | false | CCC1CC1C1(C)CC1 | C1OC1C1CO1 | 124.139 | 31.851 | 0.1759 | 2 | 0 |
16,707 | 2.93147 | 2.243 | 1.78186 | 3.4584 | 67.23 | -0.2411 | -0.0107 | 0.2305 | 816.221 | 0.143862 | -363.850921 | -363.844032 | -363.843088 | -363.881802 | 26.96 | CC1CC2NC1C2=O | CC1CC2NC1C2=O | true | CC1CC2CC1C2C | O=C1C2CCC1N2 | 111.144 | 29.4997 | -0.0643 | 2 | 1 |
105,404 | 2.30578 | 1.23135 | 1.03115 | 4.2305 | 66.07 | -0.265 | 0.0063 | 0.2713 | 1,208.5113 | 0.132823 | -496.08728 | -496.077712 | -496.076768 | -496.121893 | 34.327 | OCC1(CC1O)OC=O | O=COC1(CO)CC1O | false | CCCC1(CC)CC1C | C1CC1 | 132.115 | 27.5896 | -1.3449 | 4 | 2 |
8,855 | 3.94984 | 1.22159 | 1.02957 | 1.4766 | 67.85 | -0.2627 | -0.0582 | 0.2045 | 1,127.8875 | 0.126961 | -383.71415 | -383.704768 | -383.703824 | -383.748578 | 32.656 | CC(CO)C(=O)C#C | C#CC(=O)C(C)CO | false | CCC(C)C(C)CC | 112.128 | 30.0898 | -0.1829 | 2 | 1 | |
94,251 | 2.00967 | 1.50033 | 1.25456 | 2.6391 | 75.3 | -0.2562 | -0.0427 | 0.2135 | 1,108.6753 | 0.132378 | -421.779743 | -421.770369 | -421.769425 | -421.814322 | 33.631 | CC1OCC1(C=O)C#C | C#CC1(C=O)COC1C | false | CCC1(CC)CCC1C | C1COC1 | 124.139 | 32.744 | 0.2236 | 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 |
79,474 | 2.75358 | 1.82642 | 1.48713 | 2.1796 | 70.41 | -0.222 | 0.0508 | 0.2728 | 930.7801 | 0.14929 | -439.012976 | -439.00578 | -439.004836 | -439.04404 | 29.844 | OC1C2C3CN2CC13O | OC1C2C3CN2CC13O | true | CC1C2C3CC2C1(C)C3 | C1C2CN3CC2C13 | 127.143 | 29.8076 | -1.594 | 3 | 2 |
226 | 4.38057 | 2.60111 | 2.59415 | 1.3469 | 59.72 | -0.2638 | 0.0725 | 0.3363 | 650.4504 | 0.163869 | -272.841336 | -272.83319 | -272.832246 | -272.872437 | 29.797 | CC(C)(C)CO | CC(C)(C)CO | true | CCC(C)(C)C | 88.15 | 26.5408 | 1.0248 | 1 | 1 | |
18,176 | 4.67343 | 1.6117 | 1.30439 | 4.6091 | 72.98 | -0.2517 | -0.0423 | 0.2094 | 914.3592 | 0.120988 | -325.545176 | -325.538663 | -325.537719 | -325.575805 | 25.235 | N#CC1=CCC2CC12 | N#CC1=CCC2CC12 | true | CCC1CCC2CC12 | C1=CC2CC2C1 | 105.14 | 29.91 | 1.47618 | 1 | 0 |
29,585 | 2.91999 | 1.37215 | 0.98482 | 1.858 | 78.43 | -0.1851 | 0.0483 | 0.2333 | 1,188.9834 | 0.148952 | -401.964432 | -401.956057 | -401.955113 | -401.997749 | 32.239 | OC1=CNC=C1C1CC1 | Oc1c[nH]cc1C1CC1 | false | CC1CCCC1C1CC1 | c1cc(C2CC2)c[nH]1 | 123.155 | 34.4325 | 1.5977 | 1 | 2 |
107,261 | 2.93041 | 1.42945 | 1.12273 | 1.1141 | 71.2 | -0.2077 | 0.0585 | 0.2661 | 1,098.9865 | 0.146729 | -438.983013 | -438.97461 | -438.973666 | -439.015684 | 32.935 | OCC12NC1C1CC21O | OCC12NC1C1CC12O | false | CCC12CC1C1CC12C | C1C2C1C1NC21 | 127.143 | 29.7973 | -1.5461 | 3 | 3 |
18,941 | 6.50423 | 1.50437 | 1.43999 | 0.7361 | 75.26 | -0.2523 | 0.0486 | 0.3009 | 890.9711 | 0.130744 | -309.355596 | -309.349165 | -309.348221 | -309.385952 | 25.923 | C#CC1C2C3CC2C13 | C#CC1C2C3CC2C13 | true | CCC1C2C3CC2C13 | C1C2C3CC2C13 | 104.152 | 30.9 | 1.1315 | 0 | 0 |
51,415 | 4.37297 | 0.99324 | 0.96648 | 3.0396 | 77.24 | -0.2251 | -0.0222 | 0.2029 | 1,255.0536 | 0.147079 | -401.88673 | -401.878958 | -401.878014 | -401.919838 | 29.861 | O=CCN1C2CC1C=C2 | O=CCN1C2C=CC1C2 | false | CCCC1C2CCC1C2 | C1=CC2CC1N2 | 123.155 | 34.103 | 0.198 | 2 | 0 |
85,098 | 1.92355 | 1.59693 | 1.21323 | 3.7643 | 79.29 | -0.2404 | 0.0223 | 0.2627 | 1,134.642 | 0.145055 | -401.944121 | -401.934447 | -401.933503 | -401.978344 | 35.705 | CC1NC(=O)C1(C)C#C | C#CC1(C)C(=O)NC1C | false | CCC1(C)C(C)CC1C | O=C1CCN1 | 123.155 | 34.5447 | 0.1442 | 1 | 1 |
24,162 | 5.4101 | 0.93875 | 0.83019 | 1.5183 | 74.54 | -0.1993 | 0.0132 | 0.2125 | 1,353.2885 | 0.13783 | -418.013894 | -418.006139 | -418.005195 | -418.046971 | 29.235 | C1CC1NC1=COC=N1 | c1nc(NC2CC2)co1 | false | C1CCC(CC2CC2)C1 | c1nc(NC2CC2)co1 | 124.143 | 33.1477 | 1.2489 | 3 | 1 |
57,211 | 2.43216 | 1.21979 | 1.17443 | 6.1871 | 74.69 | -0.2409 | 0.0329 | 0.2737 | 1,194.6166 | 0.170744 | -440.31078 | -440.301423 | -440.300479 | -440.344827 | 35.491 | CC(C([O-])=O)C1([NH3+])CC1 | CC(C(=O)[O-])C1([NH3+])CC1 | false | CC(C)C(C)C1(C)CC1 | C1CC1 | 129.159 | 29.0241 | -1.8531 | 2 | 1 |
65,426 | 4.19277 | 0.78524 | 0.74935 | 2.4451 | 83.93 | -0.2506 | -0.0186 | 0.232 | 1,540.607 | 0.155894 | -385.860914 | -385.850985 | -385.850041 | -385.896193 | 36.017 | CC1(CC1CC#C)C=O | C#CCC1CC1(C)C=O | false | CCCC1CC1(C)CC | C1CC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
50,741 | 2.45997 | 1.51456 | 0.99393 | 4.3697 | 70.22 | -0.2368 | -0.0257 | 0.211 | 1,152.397 | 0.137494 | -455.182209 | -455.174055 | -455.173111 | -455.21531 | 30.256 | O=CC1NCCNC1=O | O=CC1NCCNC1=O | true | CCC1CCCCC1C | O=C1CNCCN1 | 128.131 | 30.8644 | -1.7267 | 3 | 2 |
90,516 | 4.61484 | 0.91646 | 0.89808 | 0.9786 | 77.73 | -0.2358 | 0.0417 | 0.2775 | 1,329.0133 | 0.145926 | -401.848381 | -401.839665 | -401.838721 | -401.882292 | 33.116 | OC1CC2C1N2CC#C | C#CCN1C2CC(O)C21 | false | CCCC1C2CC(C)C12 | C1CC2NC12 | 123.155 | 33.7388 | -0.563 | 2 | 1 |
29,990 | 3.26322 | 1.58212 | 1.1141 | 3.273 | 78.81 | -0.1829 | -0.0151 | 0.1677 | 1,040.5257 | 0.127073 | -400.777203 | -400.77002 | -400.769076 | -400.808612 | 28.7 | OC1C=CC2=C1C=CN2 | OC1C=Cc2[nH]ccc21 | false | CC1CCC2CCCC12 | C1=Cc2[nH]ccc2C1 | 121.139 | 34.7865 | 1.0749 | 1 | 2 |
105,502 | 1.94657 | 1.82389 | 1.17267 | 2.0942 | 67.86 | -0.2387 | 0.0146 | 0.2533 | 1,089.4156 | 0.147761 | -476.233765 | -476.224805 | -476.223861 | -476.267849 | 33.247 | NC(=O)C1(CO)CCO1 | NC(=O)C1(CO)CCO1 | true | CCC1(C(C)C)CCC1 | C1COC1 | 131.131 | 29.5802 | -1.3769 | 3 | 2 |
1,064 | 7.33744 | 1.92844 | 1.55638 | 1.3152 | 57.91 | -0.2387 | 0.0086 | 0.2473 | 771.9223 | 0.114746 | -324.614459 | -324.608044 | -324.6071 | -324.645273 | 22.939 | CCC1=COC=N1 | CCc1cocn1 | false | CCC1CCCC1 | c1cocn1 | 97.117 | 25.881 | 1.237 | 2 | 0 |
480 | 6.30494 | 3.69329 | 2.91269 | 1.8852 | 53.11 | -0.2293 | 0.0805 | 0.3098 | 506.8939 | 0.119607 | -270.388222 | -270.382545 | -270.381601 | -270.416941 | 21.353 | CC12CC1OC2 | CC12COC1C2 | false | CC12CCC1C2 | C1OC2CC12 | 84.118 | 22.464 | 0.7952 | 1 | 0 |
120,044 | 4.84444 | 0.87284 | 0.82768 | 1.8639 | 85.41 | -0.2335 | 0.0829 | 0.3163 | 1,491.104 | 0.19512 | -367.148216 | -367.139756 | -367.138812 | -367.18174 | 32.753 | CCCC1C2C3C1CN23 | CCCC1C2CN3C1C23 | false | CCCC1C2CC3C1C23 | C1C2CN3C1C23 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
25,001 | 5.03356 | 1.35262 | 1.07333 | 0.942 | 73.87 | -0.2012 | 0.0013 | 0.2025 | 1,048.8908 | 0.116444 | -413.036749 | -413.029702 | -413.028758 | -413.068602 | 26.833 | N=C1CN2C=CN=C2N1 | N=C1Cn2ccnc2N1 | false | CC1CC2CCCC2C1 | N=C1Cn2ccnc2N1 | 122.131 | 33.5764 | 0.28587 | 3 | 2 |
83,343 | 2.13749 | 1.64896 | 1.5329 | 2.19 | 70.35 | -0.2338 | 0.0536 | 0.2874 | 1,013.4537 | 0.158895 | -460.132708 | -460.124182 | -460.123238 | -460.165134 | 33.496 | CC1C2OCC1(O)C2O | CC1C2OCC1(O)C2O | true | CC1C2CCC1(C)C2C | C1OC2CC1C2 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
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 |
120,617 | 3.46803 | 0.77468 | 0.70642 | 2.0274 | 73.95 | -0.2482 | -0.0271 | 0.2211 | 1,603.1937 | 0.156002 | -460.149603 | -460.139438 | -460.138494 | -460.185297 | 36.148 | OCCC1CC1(O)C=O | O=CC1(O)CC1CCO | false | CCCC1CC1(C)CC | C1CC1 | 130.143 | 30.8236 | -0.6813 | 3 | 2 |
90,329 | 2.86852 | 1.80183 | 1.70107 | 3.211 | 74.87 | -0.2459 | -0.0217 | 0.2241 | 904.2663 | 0.149408 | -401.894961 | -401.888103 | -401.887159 | -401.925816 | 28.333 | CC1OC2=NCC3C1C23 | CC1OC2=NCC3C2C13 | false | CC1CC2CCC3C1C23 | C1N=C2OCC3C1C23 | 123.155 | 33.319 | 0.6794 | 2 | 0 |
82,148 | 3.13068 | 1.1416 | 0.99651 | 3.8853 | 74.96 | -0.2429 | -0.0127 | 0.2302 | 1,228.5913 | 0.15789 | -422.999335 | -422.990409 | -422.989465 | -423.033878 | 32.89 | OC1C2CC2C1CC=O | O=CCC1C(O)C2CC12 | false | CCCC1C(C)C2CC12 | C1CC2CC12 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
123,813 | 5.53455 | 1.00001 | 0.89881 | 2.9716 | 70.53 | -0.2323 | 0.0127 | 0.245 | 1,272.426 | 0.126259 | -434.065976 | -434.058412 | -434.057468 | -434.098969 | 28.049 | C1CC1OC1=NNC=N1 | c1nc(OC2CC2)n[nH]1 | false | C1CCC(CC2CC2)C1 | c1nc(OC2CC2)n[nH]1 | 125.131 | 30.0327 | 0.3459 | 3 | 1 |
95,923 | 2.2458 | 1.55378 | 1.29262 | 3.7602 | 71.4 | -0.2644 | 0.008 | 0.2724 | 1,068.0711 | 0.146852 | -439.099306 | -439.090147 | -439.089203 | -439.13337 | 33.484 | CC1OCCC1(O)C#N | CC1OCCC1(O)C#N | true | CCC1(C)CCCC1C | C1CCOC1 | 127.143 | 30.5938 | 0.04988 | 3 | 1 |
111,752 | 2.60161 | 1.23688 | 1.0235 | 2.4084 | 79.8 | -0.2293 | 0.0736 | 0.3029 | 1,291.7848 | 0.180638 | -424.172288 | -424.162667 | -424.161722 | -424.207037 | 35.024 | CCC12OCC1C2OC | CCC12OCC1C2OC | true | CCC1C2CCC12CC | C1OC2CC12 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
9,110 | 3.60521 | 1.34023 | 1.01346 | 4.0287 | 70.89 | -0.246 | -0.0657 | 0.1803 | 1,124.5421 | 0.11796 | -395.989785 | -395.981278 | -395.980334 | -396.023561 | 29.284 | CN=CNC(=N)C=O | CN=CNC(=N)C=O | true | CCCCC(C)CC | 113.12 | 31.3424 | -0.58973 | 3 | 2 | |
53,041 | 3.42848 | 0.90678 | 0.80861 | 1.7163 | 87.71 | -0.2209 | 0.0391 | 0.26 | 1,502.7603 | 0.157332 | -385.827705 | -385.818113 | -385.817168 | -385.8639 | 34.223 | CC#CC12COC1C2C | CC#CC12COC1C2C | true | CCCC12CCC1C2C | C1OC2CC12 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
12,795 | 3.64896 | 2.02176 | 1.57415 | 1.7362 | 72.42 | -0.2357 | 0.0037 | 0.2394 | 867.0639 | 0.154728 | -347.811238 | -347.804042 | -347.803098 | -347.842132 | 28.533 | CC12CCC=CC1O2 | CC12CCC=CC1O2 | true | CC12CCCCC1C2 | C1=CC2OC2CC1 | 110.156 | 31.652 | 1.4939 | 1 | 0 |
75,044 | 2.55879 | 1.65285 | 1.08668 | 2.8218 | 85.68 | -0.2275 | -0.0522 | 0.1754 | 1,118.136 | 0.148963 | -401.97084 | -401.962729 | -401.961785 | -402.003506 | 31.175 | CC1=CC=CCOC1=N | CC1=CC=CCOC1=N | true | CC1CCCCCC1C | N=C1C=CC=CCO1 | 123.155 | 36.5757 | 1.49637 | 2 | 1 |
61,407 | 2.77372 | 1.00926 | 0.90597 | 4.8868 | 80.09 | -0.2339 | 0.0368 | 0.2707 | 1,409.1432 | 0.190922 | -441.514983 | -441.503891 | -441.502947 | -441.551036 | 40.112 | CN(CC(C)(C)O)C=O | CN(C=O)CC(C)(C)O | false | CCC(C)CC(C)(C)C | 131.175 | 34.9918 | -0.1545 | 2 | 1 | |
8,662 | 2.92381 | 1.6852 | 1.4313 | 1.4739 | 60.46 | -0.2544 | -0.0508 | 0.2036 | 905.7532 | 0.103856 | -419.636312 | -419.627824 | -419.626879 | -419.669088 | 30.718 | OCC(O)(C=O)C#C | C#CC(O)(C=O)CO | false | CCC(C)(CC)CC | 114.1 | 26.9326 | -1.4581 | 3 | 2 | |
90,493 | 2.92805 | 1.23112 | 1.08822 | 1.8141 | 79.34 | -0.2273 | 0.0575 | 0.2848 | 1,203.8072 | 0.171799 | -403.076169 | -403.067857 | -403.066913 | -403.109265 | 32.421 | OC1CN2C(C3CC3)C12 | OC1CN2C1C2C1CC1 | false | CC1CC2C1C2C1CC1 | C1CC1C1C2CCN21 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
123,808 | 5.50657 | 0.97812 | 0.8823 | 2.8162 | 71.48 | -0.2233 | -0.0009 | 0.2224 | 1,289.4661 | 0.12545 | -434.035232 | -434.027586 | -434.026641 | -434.068544 | 28.36 | C1CC1OC1=CNN=N1 | c1[nH]nnc1OC1CC1 | false | C1CCC(CC2CC2)C1 | c1[nH]nnc1OC1CC1 | 125.131 | 30.0327 | 0.3459 | 3 | 1 |
116,662 | 3.05279 | 0.86736 | 0.72573 | 4.1555 | 70.86 | -0.2649 | -0.0459 | 0.2189 | 1,518.1448 | 0.109023 | -453.945245 | -453.935261 | -453.934317 | -453.982179 | 32.329 | COC=NC(C=O)C#N | COC=NC(C#N)C=O | false | CCCCC(CC)CC | 126.115 | 30.966 | -0.24782 | 4 | 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 |
80,206 | 2.21929 | 1.62912 | 1.2355 | 5.474 | 72.51 | -0.2586 | -0.0483 | 0.2103 | 1,044.5948 | 0.111463 | -416.783252 | -416.775067 | -416.774123 | -416.816169 | 29.897 | CN1C2CC(=O)C12C#N | CN1C2CC(=O)C21C#N | false | CCC12C(C)CC1C2C | O=C1CC2NC12 | 122.127 | 29.519 | -0.46442 | 3 | 0 |
20,589 | 3.42772 | 1.9096 | 1.23584 | 7.2348 | 63.16 | -0.2533 | -0.0493 | 0.204 | 905.7567 | 0.095772 | -394.79426 | -394.786964 | -394.78602 | -394.826645 | 25.114 | CC1=C(C=O)N=NN1 | Cc1[nH]nnc1C=O | false | CCC1CCCC1C | c1c[nH]nn1 | 111.104 | 26.5072 | -0.07438 | 3 | 1 |
95,893 | 3.04599 | 1.12665 | 0.86458 | 3.7459 | 81.42 | -0.2495 | -0.057 | 0.1925 | 1,335.4631 | 0.159161 | -423.051411 | -423.04274 | -423.041796 | -423.084887 | 32.222 | CC1COCC(C=O)=C1 | CC1C=C(C=O)COC1 | false | CCC1CCCC(C)C1 | C1=CCOCC1 | 126.155 | 34.13 | 0.778 | 2 | 0 |
46,474 | 2.88913 | 1.51411 | 1.09669 | 5.5767 | 70.17 | -0.2313 | -0.0925 | 0.1388 | 1,075.1353 | 0.124354 | -437.890038 | -437.882173 | -437.881229 | -437.922907 | 29.389 | O=C1CCC2(CN2)C1=O | O=C1CCC2(CN2)C1=O | true | CC1CCC2(CC2)C1C | O=C1CCC2(CN2)C1=O | 125.127 | 29.9817 | -0.7396 | 3 | 1 |
28,253 | 4.7246 | 1.20832 | 0.9757 | 0.8246 | 71.28 | -0.1556 | 0.0712 | 0.2268 | 1,151.991 | 0.125961 | -437.902265 | -437.894289 | -437.893345 | -437.934731 | 29.793 | OC1=CC2=C(N1)OCC2 | Oc1cc2c([nH]1)OCC2 | false | CC1CC2CCCC2C1 | c1cc2c([nH]1)OCC2 | 125.127 | 31.6565 | 0.6552 | 2 | 2 |
127,604 | 5.63007 | 0.97436 | 0.83499 | 2.6988 | 77.26 | -0.2131 | -0.0004 | 0.2127 | 1,335.0887 | 0.126638 | -430.257481 | -430.249009 | -430.248065 | -430.291904 | 29.744 | CN1N=CC(NC=N)=N1 | Cn1ncc(NC=N)n1 | false | CCCC1CCC(C)C1 | c1cn[nH]n1 | 125.135 | 33.4094 | -0.16593 | 4 | 2 |
4,057 | 5.46529 | 1.19935 | 1.02149 | 0.9769 | 67.71 | -0.2405 | 0.0094 | 0.2498 | 1,108.2604 | 0.14201 | -400.97268 | -400.964706 | -400.963761 | -401.005024 | 30.081 | ON=C1CCC(O)C1 | ON=C1CCC(O)C1 | true | CCC1CCC(C)C1 | N=C1CCCC1 | 115.132 | 29.0793 | 0.3614 | 3 | 2 |
25,238 | 3.41385 | 1.6733 | 1.13103 | 5.2573 | 64.42 | -0.2539 | -0.0241 | 0.2298 | 969.8961 | 0.092156 | -452.797402 | -452.790677 | -452.789733 | -452.829219 | 24.679 | O=C1NCC2=C1N=CO2 | O=C1NCc2ocnc21 | false | CC1CCC2CCCC12 | O=C1NCc2ocnc21 | 124.099 | 27.6732 | -0.082 | 3 | 1 |
130,724 | 3.21678 | 1.54606 | 1.0442 | 0.9141 | 75.37 | -0.2525 | -0.1006 | 0.1519 | 1,031.6664 | 0.078533 | -431.657842 | -431.650679 | -431.649734 | -431.689704 | 26.522 | O=C1NN=CN=C1C#C | C#Cc1ncn[nH]c1=O | false | CCC1CCCCC1C | O=c1cncn[nH]1 | 121.099 | 30.5877 | -0.8538 | 3 | 1 |
3,276 | 5.95174 | 2.67158 | 2.17012 | 3.0496 | 51.45 | -0.2644 | 0.0005 | 0.2649 | 595.0988 | 0.091173 | -360.472117 | -360.466709 | -360.465765 | -360.501342 | 20.105 | N=C1OC2COC12 | N=C1OC2COC12 | true | CC1CC2CCC12 | N=C1OC2COC12 | 99.089 | 22.3397 | -0.23873 | 3 | 1 |
48,435 | 2.81953 | 0.95253 | 0.78315 | 5.6157 | 77.77 | -0.2667 | -0.034 | 0.2328 | 1,442.5369 | 0.146377 | -401.969669 | -401.960439 | -401.959495 | -402.004365 | 33.153 | O=CC1(CCC#N)CC1 | N#CCCC1(C=O)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 123.155 | 32.578 | 1.26928 | 2 | 0 |
123,674 | 2.89457 | 1.56981 | 1.19127 | 3.5397 | 72.47 | -0.2362 | -0.069 | 0.1672 | 985.2559 | 0.089704 | -452.695727 | -452.688882 | -452.687938 | -452.727446 | 25.606 | C1C2OC1C1=C2ON=N1 | C1C2OC1c1onnc12 | false | C1CC2C3CC(C3)C2C1 | C1C2OC1c1onnc12 | 124.099 | 25.482 | 0.5857 | 4 | 0 |
63,553 | 2.45876 | 1.45302 | 1.12297 | 2.8363 | 84.99 | -0.233 | -0.0167 | 0.2164 | 1,184.6842 | 0.180555 | -387.102108 | -387.092678 | -387.091733 | -387.135992 | 35.867 | CC1(C)CC11CCC1=O | CC1(C)CC12CCC2=O | false | CC1CCC12CC2(C)C | O=C1CCC12CC2 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
30,360 | 2.91465 | 1.61224 | 1.09053 | 2.0915 | 86.26 | -0.1917 | 0.0512 | 0.2429 | 1,131.4149 | 0.174416 | -366.068013 | -366.060276 | -366.059332 | -366.100095 | 30.705 | CC1CCN2C=CC=C12 | CC1CCn2cccc21 | false | CC1CCC2CCCC12 | c1cc2n(c1)CCC2 | 121.183 | 37.464 | 1.9953 | 1 | 0 |
65,016 | 1.9637 | 1.7238 | 1.07824 | 2.3409 | 74.07 | -0.2543 | -0.0441 | 0.2102 | 1,128.625 | 0.132372 | -421.780946 | -421.77178 | -421.770836 | -421.814892 | 34.286 | OC1(CC1)C(C=O)C#C | C#CC(C=O)C1(O)CC1 | false | CCC(CC)C1(C)CC1 | C1CC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
30,196 | 2.50219 | 1.66032 | 1.06178 | 2.1771 | 88.08 | -0.1857 | 0.0531 | 0.2388 | 1,172.2355 | 0.171747 | -366.031184 | -366.022503 | -366.021559 | -366.064691 | 32.744 | CC1CC2=CC=C(C)N12 | Cc1ccc2n1C(C)C2 | false | CC1CCC2CC(C)C12 | c1cc2n(c1)CC2 | 121.183 | 37.584 | 1.91362 | 1 | 0 |
109,675 | 2.52929 | 0.94553 | 0.87599 | 0.0584 | 96.79 | -0.2492 | 0.0781 | 0.3274 | 1,586.279 | 0.249854 | -353.561924 | -353.550192 | -353.549248 | -353.598706 | 43.25 | CCC1C(C)C1(C)CC | CCC1C(C)C1(C)CC | true | CCC1C(C)C1(C)CC | C1CC1 | 126.243 | 41.343 | 3.0786 | 0 | 0 |
80,642 | 2.85637 | 1.63502 | 1.30215 | 4.1734 | 71.65 | -0.2475 | 0.0112 | 0.2587 | 986.5789 | 0.138091 | -417.975584 | -417.96812 | -417.967175 | -418.007401 | 29.167 | OC1C2CN(C2)C1C#N | N#CC1C(O)C2CN1C2 | false | CCC1C2CC(C2)C1C | C1CN2CC1C2 | 124.143 | 30.4708 | -0.81512 | 3 | 1 |
61,037 | 2.40414 | 1.30216 | 0.90097 | 3.2016 | 70.23 | -0.2556 | -0.0453 | 0.2103 | 1,258.7966 | 0.132458 | -458.962879 | -458.953562 | -458.952618 | -458.998192 | 32.315 | CC(C=O)C1OCC1=O | CC(C=O)C1OCC1=O | true | CCC(C)C1CCC1C | O=C1COC1 | 128.127 | 29.975 | -0.2107 | 3 | 0 |
100,466 | 3.47334 | 0.6188 | 0.5802 | 0.9626 | 93.37 | -0.2404 | 0.0471 | 0.2875 | 2,078.6302 | 0.201923 | -388.261787 | -388.249975 | -388.249031 | -388.300734 | 41.071 | COC(C)C#CC(C)C | COC(C)C#CC(C)C | true | CCC(C)CCC(C)C | 126.199 | 39.085 | 1.6807 | 1 | 0 | |
7,690 | 3.88688 | 1.43367 | 1.35793 | 0.0979 | 82.63 | -0.2454 | 0.0941 | 0.3396 | 1,067.4472 | 0.199765 | -313.052906 | -313.044279 | -313.043335 | -313.0851 | 33.913 | CC1CC2C1C2(C)C | CC1CC2C1C2(C)C | true | CC1CC2C1C2(C)C | C1CC2CC12 | 110.2 | 34.542 | 2.2984 | 0 | 0 |
125,215 | 3.19982 | 1.37842 | 0.96923 | 4.8956 | 79.25 | -0.1955 | -0.0187 | 0.1768 | 1,167.9472 | 0.12591 | -434.091644 | -434.0834 | -434.082455 | -434.124395 | 31.192 | CC1=CC(=N)C(O)=NN1 | Cc1cc(=N)c(O)n[nH]1 | false | CC1CCC(C)C(C)C1 | N=c1cc[nH]nc1 | 125.131 | 30.8442 | -0.09681 | 3 | 3 |
72 | 9.55216 | 3.57844 | 2.7341 | 2.6168 | 46.19 | -0.2423 | -0.0072 | 0.2351 | 489.8518 | 0.112006 | -232.377706 | -232.371073 | -232.370129 | -232.408256 | 21.716 | CCC(C)=O | CCC(C)=O | true | CCC(C)C | 72.107 | 20.972 | 0.9854 | 1 | 0 | |
42,315 | 3.39517 | 1.09264 | 0.90132 | 1.9813 | 75.29 | -0.2589 | -0.0633 | 0.1956 | 1,270.8726 | 0.135394 | -421.805212 | -421.796464 | -421.79552 | -421.840551 | 31.122 | O=C(C#C)C1CCOC1 | C#CC(=O)C1CCOC1 | false | CCC(C)C1CCCC1 | C1CCOC1 | 124.139 | 32.766 | 0.2252 | 2 | 0 |
1,109 | 5.61461 | 1.79045 | 1.37102 | 5.6702 | 56.17 | -0.2454 | 0.0094 | 0.2548 | 846.5743 | 0.113783 | -357.949026 | -357.941268 | -357.940324 | -357.980991 | 27.526 | CC(=N)NC(N)=O | CC(=N)NC(N)=O | true | CC(C)CC(C)C | 101.109 | 26.1198 | -0.34813 | 2 | 3 | |
88,705 | 3.44802 | 0.98027 | 0.83029 | 4.0227 | 77.98 | -0.2558 | 0.0149 | 0.2707 | 1,386.9793 | 0.147927 | -398.087197 | -398.078236 | -398.077292 | -398.121934 | 32.527 | CC1NC1C1NC1C#N | CC1NC1C1NC1C#N | true | CCC1CC1C1CC1C | C1NC1C1CN1 | 123.159 | 32.7104 | -0.78932 | 3 | 2 |
52,784 | 2.86527 | 0.85698 | 0.74719 | 0.098 | 96.11 | -0.2354 | 0.0612 | 0.2967 | 1,674.1194 | 0.203444 | -351.136036 | -351.125231 | -351.124287 | -351.173397 | 39.225 | CC#CC1(C)CC(C)C1 | CC#CC1(C)CC(C)C1 | true | CCCC1(C)CC(C)C1 | C1CCC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
7,458 | 2.97598 | 1.34793 | 1.16793 | 2.2745 | 74.45 | -0.2551 | 0.0619 | 0.3169 | 1,170.0843 | 0.197571 | -387.349822 | -387.339471 | -387.338527 | -387.384699 | 38.198 | CC(C)C(O)C(C)O | CC(C)C(O)C(C)O | true | CC(C)C(C)C(C)C | 118.176 | 32.5256 | 0.3841 | 2 | 2 | |
57,312 | 2.54545 | 1.04822 | 0.94418 | 2.4587 | 80.08 | -0.2468 | -0.0417 | 0.2052 | 1,369.6143 | 0.177977 | -424.263087 | -424.252225 | -424.251281 | -424.299861 | 38.74 | CC(C)(C)C(=O)CC=O | CC(C)(C)C(=O)CC=O | true | CCCC(C)C(C)(C)C | 128.171 | 35.143 | 1.1906 | 2 | 0 | |
113,329 | 2.16078 | 1.22999 | 0.91377 | 1.4691 | 83.55 | -0.2273 | 0.0387 | 0.266 | 1,356.3261 | 0.168006 | -403.074895 | -403.064678 | -403.063734 | -403.109978 | 37.67 | CCN1CC1(CO)C#C | C#CC1(CO)CN1CC | false | CCC1CC1(CC)CC | C1CN1 | 125.171 | 35.8968 | -0.3138 | 2 | 1 |
40,106 | 2.9296 | 1.64357 | 1.21849 | 1.4313 | 81.34 | -0.236 | 0.005 | 0.2409 | 1,052.5596 | 0.160457 | -385.838308 | -385.830867 | -385.829923 | -385.870097 | 29.858 | C1CC11CC=C2COC12 | C1=C2COC2C2(C1)CC2 | false | C1CC2C1CCC21CC1 | C1=C2COC2C2(C1)CC2 | 122.167 | 34.107 | 1.4955 | 1 | 0 |
16,744 | 3.61033 | 1.81239 | 1.65859 | 2.8055 | 67.15 | -0.2333 | -0.0285 | 0.2048 | 844.664 | 0.143355 | -363.852695 | -363.845658 | -363.844713 | -363.884378 | 26.52 | O=CC1CC2CN2C1 | O=CC1CC2CN2C1 | true | CCC1CC2CC2C1 | C1CC2CN2C1 | 111.144 | 29.532 | -0.1106 | 2 | 0 |
29,038 | 2.59127 | 1.72943 | 1.15219 | 0.6717 | 85.23 | -0.2339 | -0.0689 | 0.1649 | 1,053.61 | 0.125158 | -396.939205 | -396.931298 | -396.930354 | -396.971853 | 29.463 | CC1=NC=CN=CC1=N | Cc1nccncc1=N | false | CC1CCCCCC1C | N=c1cnccnc1 | 121.143 | 32.6237 | 0.26449 | 3 | 1 |
10,080 | 3.13004 | 1.19074 | 0.94586 | 2.2555 | 72.78 | -0.244 | -0.0227 | 0.2214 | 1,269.8009 | 0.173585 | -386.14301 | -386.132836 | -386.131892 | -386.179403 | 34.5 | CCC(CC=O)OC | CCC(CC=O)OC | true | CCCC(CC)CC | 116.16 | 31.769 | 1.0004 | 2 | 0 | |
111,015 | 2.5484 | 1.47658 | 1.14416 | 3.7457 | 74.09 | -0.2354 | 0.0608 | 0.2961 | 1,125.2803 | 0.172749 | -440.240334 | -440.232102 | -440.231158 | -440.272971 | 32.666 | OCC1N2CC1(O)CC2 | OCC1N2CCC1(O)C2 | false | CCC1C2CCC1(C)C2 | C1CN2CC1C2 | 129.159 | 32.0136 | -1.2023 | 3 | 2 |
43,054 | 2.50874 | 2.24899 | 1.64772 | 2.6308 | 63.01 | -0.2376 | -0.0302 | 0.2074 | 832.8193 | 0.114706 | -457.742912 | -457.736796 | -457.735852 | -457.773383 | 24.751 | O=C1C2OC3C2OCC13 | O=C1C2COC3C1OC23 | false | CC1C2CC3C1CCC23 | O=C1C2COC3C1OC23 | 126.111 | 26.898 | -0.6485 | 3 | 0 |
112,112 | 2.56169 | 1.44143 | 0.95325 | 5.5002 | 70.61 | -0.2361 | -0.0313 | 0.2049 | 1,182.272 | 0.137024 | -455.163484 | -455.154954 | -455.15401 | -455.197881 | 30.957 | OCC1N=CNCC1=O | O=C1CNC=NC1CO | false | CCC1CCCCC1C | O=C1CN=CNC1 | 128.131 | 32.3755 | -1.4521 | 4 | 2 |
2,179 | 3.53708 | 2.95039 | 1.88725 | 1.314 | 59.91 | -0.2495 | 0.0859 | 0.3354 | 724.3483 | 0.148462 | -346.862839 | -346.855561 | -346.854617 | -346.894191 | 26.546 | CC1OCOC1C | CC1OCOC1C | true | CC1CCCC1C | C1COCO1 | 102.133 | 25.961 | 0.7677 | 2 | 0 |
68,959 | 2.42467 | 1.6357 | 1.19651 | 3.4292 | 77.96 | -0.2403 | -0.0268 | 0.2136 | 1,076.3108 | 0.147264 | -401.951442 | -401.943206 | -401.942262 | -401.984018 | 31.643 | CC12CC=CC1(N2)C=O | CC12CC=CC1(C=O)N2 | false | CCC12CCCC1(C)C2 | C1=CC2NC2C1 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
17,155 | 4.26765 | 2.0274 | 1.63545 | 5.1809 | 63.15 | -0.2514 | -0.003 | 0.2484 | 762.3216 | 0.097419 | -357.528444 | -357.522555 | -357.521611 | -357.558449 | 22.864 | N#CC12NC3C1NC23 | N#CC12NC3C1NC32 | false | CCC12CC3C1CC32 | N1C2C3NC2C13 | 107.116 | 25.9794 | -1.42542 | 3 | 2 |
82,602 | 3.93593 | 1.34004 | 1.27933 | 0.5431 | 74.36 | -0.2327 | 0.0666 | 0.2993 | 1,053.746 | 0.160247 | -422.977057 | -422.969585 | -422.96864 | -423.008583 | 30.325 | CC1C2OC3C(O)C2C13 | CC1C2OC3C(O)C2C13 | true | CC1C2CC3C(C)C2C13 | C1C2OC3CC2C13 | 126.155 | 30.8118 | 0.0104 | 2 | 1 |
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