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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
100,987 | 2.65646 | 1.01558 | 0.94543 | 1.3111 | 88.31 | -0.2618 | 0.0786 | 0.3404 | 1,429.1165 | 0.227878 | -389.48209 | -389.471508 | -389.470564 | -389.517219 | 40.168 | CC(CO)C1(C)CCC1 | CC(CO)C1(C)CCC1 | true | CCC(C)C1(C)CCC1 | C1CCC1 | 128.215 | 38.2078 | 1.805 | 1 | 1 |
93,667 | 2.40326 | 1.36081 | 1.17283 | 1.8906 | 80.47 | -0.25 | 0.0675 | 0.3175 | 1,198.5095 | 0.204726 | -425.443854 | -425.433788 | -425.432844 | -425.477997 | 39.101 | CC1C(O)CCC1(C)O | CC1C(O)CCC1(C)O | true | CC1CCC(C)(C)C1C | C1CCCC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
40,312 | 2.91932 | 1.27008 | 1.05867 | 0.9763 | 86.01 | -0.2174 | 0.0913 | 0.3086 | 1,239.9619 | 0.19396 | -367.145187 | -367.136345 | -367.135401 | -367.179127 | 34.612 | C1CC1C1(CC1)N1CC1 | C1CC1C1(N2CC2)CC1 | false | C1CC1C1(C2CC2)CC1 | C1CC1C1(N2CC2)CC1 | 123.199 | 36.262 | 1.2446 | 1 | 0 |
124,601 | 3.98344 | 0.99852 | 0.9672 | 1.6506 | 75.04 | -0.2266 | 0.0048 | 0.2314 | 1,298.479 | 0.148155 | -435.282595 | -435.273731 | -435.272787 | -435.317366 | 32.531 | CC(C)N1N=CC(O)=N1 | CC(C)n1ncc(O)n1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]n1 | 127.147 | 32.0718 | 0.5646 | 4 | 1 |
73,503 | 2.78356 | 1.79863 | 1.43812 | 0.5766 | 73.13 | -0.2234 | 0.0763 | 0.2997 | 960.33 | 0.161692 | -423.020709 | -423.013533 | -423.012588 | -423.051907 | 29.607 | OC12CCC3COC1C23 | OC12CCC3COC1C32 | false | CC12CCC3CCC1C32 | C1CC2C3OCC1C23 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
36,281 | 4.28555 | 1.07264 | 1.00943 | 1.6919 | 77.43 | -0.2396 | -0.0036 | 0.2361 | 1,199.853 | 0.13537 | -384.601605 | -384.593947 | -384.593003 | -384.634035 | 30.196 | C#CCC1C2OC1C=C2 | C#CCC1C2C=CC1O2 | false | CCCC1C2CCC1C2 | C1=CC2CC1O2 | 120.151 | 34.741 | 0.9631 | 1 | 0 |
106,104 | 3.82776 | 1.1481 | 1.08884 | 1.7593 | 75.01 | -0.2329 | 0.0748 | 0.3077 | 1,188.6381 | 0.158756 | -422.953926 | -422.945544 | -422.9446 | -422.98695 | 32.034 | CC1C2C3OC1C23CO | CC1C2OC3C1C23CO | false | CCC12C3CC1C2C3C | C1C2OC3C1C23 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
66,757 | 2.88423 | 2.07432 | 1.50814 | 2.2916 | 63.09 | -0.243 | -0.0265 | 0.2165 | 843.3546 | 0.101183 | -436.597948 | -436.591451 | -436.590507 | -436.628683 | 25.948 | OC12C3C4C(C1N34)C2=O | O=C1C2C3C4N3C2C14O | false | CC1C2C3C4C3C1(C)C24 | O=C1C2C3C1C1C2N31 | 123.111 | 26.6498 | -1.635 | 3 | 1 |
53,040 | 3.45011 | 0.91512 | 0.82267 | 1.5974 | 91.73 | -0.217 | 0.0286 | 0.2456 | 1,509.5162 | 0.16967 | -365.949478 | -365.939794 | -365.93885 | -365.985587 | 35.005 | CC#CC12CCN1C2C | CC#CC12CCN1C2C | true | CCCC12CCC1C2C | C1CN2CC12 | 121.183 | 36.966 | 0.8563 | 1 | 0 |
29,013 | 3.24966 | 1.53768 | 1.04378 | 2.5048 | 75.59 | -0.2326 | -0.0828 | 0.1498 | 1,049.5006 | 0.102632 | -432.936438 | -432.928817 | -432.927872 | -432.969361 | 27.832 | NC1=CN=CN=C1C=O | Nc1cncnc1C=O | false | CCC1CCCCC1C | c1cncnc1 | 123.115 | 31.8319 | -0.1287 | 4 | 1 |
43,612 | 2.41733 | 1.45472 | 1.05389 | 4.138 | 66.29 | -0.301 | -0.0445 | 0.2565 | 1,084.2389 | 0.075248 | -435.471925 | -435.463949 | -435.463004 | -435.504825 | 28.807 | O=C1CC(O1)(C#C)C#N | C#CC1(C#N)CC(=O)O1 | false | CCC1(CC)CC(C)C1 | O=C1CCO1 | 121.095 | 27.886 | -0.17112 | 3 | 0 |
68,376 | 2.78067 | 1.6305 | 1.22665 | 3.9451 | 75.3 | -0.2134 | 0.0273 | 0.2407 | 1,051.7673 | 0.160961 | -419.217034 | -419.209153 | -419.208209 | -419.249135 | 31.507 | CC12CN(C1)CC(=O)N2 | CC12CN(CC(=O)N1)C2 | false | CC1CC2CC(C)(C1)C2 | O=C1CN2CC(C2)N1 | 126.159 | 32.9877 | -0.8095 | 2 | 1 |
26,141 | 2.56284 | 1.38566 | 1.09878 | 1.4333 | 75.79 | -0.1998 | 0.024 | 0.2238 | 1,167.2482 | 0.147156 | -439.093817 | -439.084873 | -439.083929 | -439.127581 | 33.114 | CN(C)C1=C(O)C=CO1 | CN(C)c1occc1O | false | CC(C)C1CCCC1C | c1ccoc1 | 127.143 | 34.6998 | 1.0512 | 3 | 1 |
131,754 | 5.25037 | 0.88905 | 0.77227 | 5.2327 | 68.75 | -0.2714 | -0.0809 | 0.1905 | 1,377.6388 | 0.099832 | -473.814148 | -473.805875 | -473.804931 | -473.848084 | 28.622 | OCC1=NOC(C=O)=C1 | O=Cc1cc(CO)no1 | false | CCC1CCC(CC)C1 | c1cnoc1 | 127.099 | 27.8133 | -0.0206 | 4 | 1 |
97,376 | 2.64252 | 0.75501 | 0.61769 | 3.1919 | 81.69 | -0.2483 | -0.0268 | 0.2214 | 1,819.2012 | 0.166598 | -440.292554 | -440.281691 | -440.280746 | -440.330245 | 36.888 | CN=COC(C)CC=O | CN=COC(C)CC=O | true | CCCCC(C)CCC | 129.159 | 35.644 | 0.6386 | 3 | 0 | |
12,146 | 5.71476 | 1.36045 | 1.34887 | 1.475 | 73.02 | -0.214 | 0.078 | 0.2921 | 993.5674 | 0.152916 | -347.753665 | -347.746313 | -347.745369 | -347.785318 | 29.068 | C1CC11CC2(CC2)O1 | C1CC12CC1(CC1)O2 | false | C1CC12CC1(CC1)C2 | C1CC12CC1(CC1)O2 | 110.156 | 29.632 | 1.4719 | 1 | 0 |
91,563 | 2.83611 | 1.28574 | 1.03991 | 1.9726 | 80.41 | -0.2514 | 0.0466 | 0.298 | 1,203.4473 | 0.156853 | -385.823992 | -385.814922 | -385.813977 | -385.857927 | 34.268 | CC1CC2OC12CC#C | C#CCC12OC1CC2C | false | CCCC12CC1CC2C | C1CC2OC12 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
109,012 | 4.10493 | 0.99786 | 0.8871 | 2.9688 | 81.08 | -0.216 | 0.0148 | 0.2309 | 1,356.7109 | 0.170813 | -403.133842 | -403.124827 | -403.123883 | -403.167531 | 34.099 | CC12CC(CO)=CC1N2 | CC12CC(CO)=CC1N2 | true | CCC1CC2CC2(C)C1 | C1=CC2NC2C1 | 125.171 | 35.1145 | 0.0393 | 2 | 2 |
69,343 | 2.6474 | 1.36099 | 1.09421 | 4.0506 | 83.52 | -0.2662 | 0.0389 | 0.3052 | 1,189.7579 | 0.17023 | -366.011297 | -366.002277 | -366.001333 | -366.044478 | 34.728 | CC12CC1C(C)(C2)C#N | CC1(C#N)CC2(C)CC12 | false | CCC1(C)CC2(C)CC12 | C1CC2CC12 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
81,820 | 2.08488 | 1.63297 | 1.13906 | 0.8243 | 88.55 | -0.2482 | 0.0495 | 0.2977 | 1,182.2929 | 0.180678 | -349.903591 | -349.894134 | -349.89319 | -349.937239 | 36.504 | CC1C2CC2(C)C1C#C | C#CC1C(C)C2CC12C | false | CCC1C(C)C2CC12C | C1CC2CC12 | 120.195 | 37.701 | 1.9117 | 0 | 0 |
34,022 | 3.05653 | 1.32559 | 1.14118 | 1.1392 | 81.89 | -0.2388 | 0.0503 | 0.2891 | 1,133.897 | 0.159692 | -385.847922 | -385.839761 | -385.838816 | -385.880319 | 32.413 | C#CC12CC1OCCC2 | C#CC12CCCOC1C2 | false | CCC12CCCCC1C2 | C1COC2CC2C1 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
85,212 | 2.43631 | 1.29697 | 0.92482 | 5.3963 | 67.39 | -0.2623 | -0.0032 | 0.2591 | 1,230.8846 | 0.122646 | -475.061259 | -475.052181 | -475.051237 | -475.096111 | 31.407 | CC1NC(=O)C1OC=O | CC1NC(=O)C1OC=O | true | CCCC1C(C)CC1C | O=C1CCN1 | 129.115 | 28.5417 | -0.9537 | 3 | 1 |
68,834 | 2.74738 | 1.42822 | 1.18634 | 1.8113 | 83.53 | -0.2349 | 0.0855 | 0.3204 | 1,158.1426 | 0.180312 | -387.055232 | -387.046059 | -387.045115 | -387.08849 | 35.563 | CC12CC3(CC3)C1(C)O2 | CC12CC3(CC3)C1(C)O2 | true | CC12CC3(CC3)C1(C)C2 | C1CC12CC1OC12 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
58,735 | 3.10546 | 1.31868 | 1.19861 | 2.3789 | 74.13 | -0.2282 | 0.0647 | 0.2928 | 1,111.8594 | 0.158605 | -422.952923 | -422.944646 | -422.943702 | -422.985943 | 31.999 | CC(O)C12C3CC1OC23 | CC(O)C12C3CC1C2O3 | false | CC(C)C12C3CC1C2C3 | C1C2OC3C1C23 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
121,322 | 3.2585 | 1.02248 | 0.82458 | 2.1207 | 76.09 | -0.2137 | -0.0263 | 0.1874 | 1,430.9099 | 0.170563 | -440.291088 | -440.281704 | -440.28076 | -440.326231 | 33.852 | CCOC1CNCC1=O | CCOC1CNCC1=O | true | CCCC1CCCC1C | O=C1CCNC1 | 129.159 | 33.2907 | -0.4362 | 3 | 1 |
76,143 | 2.16601 | 1.27885 | 1.13751 | 14.6247 | 79.44 | -0.168 | -0.0288 | 0.1392 | 1,214.9007 | 0.169611 | -440.237448 | -440.227524 | -440.22658 | -440.272023 | 36.666 | CC1C(C([O-])=O)C1(C)[NH3+] | CC1C(C(=O)[O-])C1(C)[NH3+] | false | CC(C)C1C(C)C1(C)C | C1CC1 | 129.159 | 28.9541 | -1.9972 | 2 | 1 |
53,209 | 2.61845 | 1.0052 | 0.94006 | 3.1895 | 77.84 | -0.2351 | -0.0277 | 0.2074 | 1,356.0431 | 0.133189 | -421.805109 | -421.795433 | -421.794489 | -421.841244 | 33.868 | CC#CC1CC(=O)C1O | CC#CC1CC(=O)C1O | true | CCCC1CC(C)C1C | O=C1CCC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
50,447 | 3.23054 | 1.24046 | 0.95628 | 3.8359 | 82.97 | -0.2171 | -0.0011 | 0.216 | 1,220.2844 | 0.149433 | -401.978092 | -401.969955 | -401.96901 | -402.011781 | 30.315 | O=CN1CC=CCC=C1 | O=CN1C=CCC=CC1 | false | CCC1CCCCCC1 | C1=CCNC=CC1 | 123.155 | 35.667 | 0.9184 | 1 | 0 |
49,472 | 2.24967 | 1.88311 | 1.36474 | 4.3106 | 69.3 | -0.2671 | -0.0555 | 0.2116 | 955.5757 | 0.112213 | -416.766123 | -416.758167 | -416.757222 | -416.799381 | 28.556 | O=CC1C2CC(C#N)N12 | N#CC1CC2C(C=O)N12 | false | CCC1CC2C(CC)C12 | C1CN2CC12 | 122.127 | 29.497 | -0.46602 | 3 | 0 |
14,222 | 4.76933 | 1.80771 | 1.62568 | 2.6457 | 61.48 | -0.2387 | 0.0048 | 0.2435 | 785.8828 | 0.107071 | -382.502218 | -382.495868 | -382.494924 | -382.532419 | 25.233 | OC12CC3C1C2C3=O | O=C1C2CC3(O)C1C23 | false | CC1C2CC3(C)C1C23 | O=C1C2CC3C1C23 | 110.112 | 25.0438 | -0.4339 | 2 | 1 |
82,780 | 3.01394 | 1.8231 | 1.71036 | 1.4688 | 80.16 | -0.2294 | 0.0796 | 0.309 | 915.6755 | 0.174169 | -365.961222 | -365.95455 | -365.953606 | -365.991892 | 28.431 | CC1C2CN3C4C3C2C14 | CC1C2CN3C4C1C2C43 | false | CC1C2CC3C4C1C2C34 | C1C2CN3C4C1C2C43 | 121.183 | 33.916 | 0.5647 | 1 | 0 |
51,282 | 6.25954 | 0.83039 | 0.74086 | 1.3532 | 65.08 | -0.2555 | -0.0449 | 0.2106 | 1,404.2162 | 0.099367 | -473.876477 | -473.868323 | -473.867379 | -473.910683 | 28.247 | O=COC1=NCC(=O)C1 | O=COC1=NCC(=O)C1 | true | CCCC1CCC(C)C1 | O=C1CC=NC1 | 127.099 | 29.075 | -0.4693 | 4 | 0 |
129,804 | 3.16033 | 1.65019 | 1.10592 | 3.156 | 71.93 | -0.1884 | 0.0344 | 0.2228 | 1,047.6837 | 0.127765 | -434.06526 | -434.057591 | -434.056647 | -434.097917 | 28.113 | NC1=C2OCCN2N=C1 | Nc1cnn2c1OCC2 | false | CC1CCC2CCCC12 | c1cc2n(n1)CCO2 | 125.131 | 32.1344 | -0.1423 | 4 | 1 |
124,264 | 2.77211 | 1.50603 | 0.9828 | 3.6445 | 74.68 | -0.2068 | -0.03 | 0.1768 | 1,144.2552 | 0.125569 | -434.120391 | -434.11194 | -434.110995 | -434.153539 | 31.52 | CC(=O)C1=CNN=C1N | CC(=O)c1c[nH]nc1N | false | CC(C)C1CCCC1C | c1cn[nH]c1 | 125.131 | 33.0046 | 0.1945 | 3 | 2 |
64,751 | 2.63115 | 1.29644 | 1.13119 | 2.3209 | 74.31 | -0.231 | -0.028 | 0.203 | 1,143.7773 | 0.132442 | -421.796354 | -421.787053 | -421.786109 | -421.830638 | 34.314 | OC1(CC#C)CCC1=O | C#CCC1(O)CCC1=O | false | CCCC1(C)CCC1C | O=C1CCC1 | 124.139 | 32.6408 | 0.1037 | 2 | 1 |
123,594 | 4.18351 | 1.70465 | 1.46724 | 2.3777 | 74.1 | -0.2279 | 0.0197 | 0.2476 | 889.697 | 0.12879 | -396.872019 | -396.865974 | -396.86503 | -396.903193 | 24.486 | C1C2CN1C1=CC=NN21 | c1cc2n(n1)C1CN2C1 | false | C1CC2C3CC(C3)C2C1 | c1cc2n(n1)C1CN2C1 | 121.143 | 33.477 | 0.2578 | 3 | 0 |
85,707 | 2.3919 | 1.39382 | 1.00853 | 4.3053 | 82.01 | -0.2707 | 0.0201 | 0.2907 | 1,204.2926 | 0.146559 | -364.788157 | -364.77904 | -364.778096 | -364.822067 | 33.838 | CC1CC(C#N)C1C#C | C#CC1C(C)CC1C#N | false | CCC1CC(C)C1CC | C1CCC1 | 119.167 | 35.207 | 1.41538 | 1 | 0 |
115,331 | 3.18984 | 1.03732 | 0.88544 | 1.5231 | 81.43 | -0.2559 | 0.0635 | 0.3195 | 1,400.4793 | 0.205789 | -425.437759 | -425.427628 | -425.426684 | -425.472949 | 37.752 | CC1CCC(CO)C1O | CC1CCC(CO)C1O | true | CCC1CCC(C)C1C | C1CCCC1 | 130.187 | 34.9806 | 0.3857 | 2 | 2 |
65,661 | 3.23281 | 1.17804 | 1.03978 | 2.6549 | 83.36 | -0.2459 | -0.0212 | 0.2246 | 1,224.9049 | 0.182091 | -387.042334 | -387.033631 | -387.032687 | -387.076397 | 33.34 | CC1(CC=O)C2CC1C2 | CC1(CC=O)C2CC1C2 | true | CCCC1(C)C2CC1C2 | C1C2CC1C2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
103,578 | 3.30072 | 1.06289 | 1.02302 | 3.7937 | 78.28 | -0.2352 | -0.042 | 0.1932 | 1,243.7823 | 0.158258 | -423.061016 | -423.051908 | -423.050964 | -423.095127 | 34.086 | CC1(CO)CC(=O)C=C1 | CC1(CO)C=CC(=O)C1 | false | CCC1(C)CCC(C)C1 | O=C1C=CCC1 | 126.155 | 33.9568 | 0.514 | 2 | 1 |
64,142 | 3.27612 | 1.11745 | 1.03752 | 5.0326 | 71.54 | -0.2731 | 0.0129 | 0.2859 | 1,203.9422 | 0.146994 | -439.100152 | -439.091213 | -439.090269 | -439.134424 | 33.234 | CC1(O)COC(C1)C#N | CC1(O)COC(C#N)C1 | false | CCC1CCC(C)(C)C1 | C1CCOC1 | 127.143 | 30.5938 | 0.04988 | 3 | 1 |
38,985 | 3.00939 | 1.65248 | 1.22346 | 1.7244 | 74.53 | -0.2471 | 0.0824 | 0.3295 | 1,028.6997 | 0.161483 | -422.994153 | -422.987081 | -422.986137 | -423.025432 | 28.951 | C1C2OC22CCOCC12 | C1CC23OC2CC3CO1 | false | C1CCC23CC2CC3C1 | C1CC23OC2CC3CO1 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
88,900 | 4.26621 | 0.68616 | 0.6308 | 1.4912 | 94.51 | -0.2307 | -0.0131 | 0.2176 | 1,760.0078 | 0.145211 | -364.723158 | -364.713511 | -364.712567 | -364.758421 | 35.112 | CN1CC1CC#CC#C | C#CC#CCC1CN1C | false | CCCCCC1CC1C | C1CN1 | 119.167 | 37.644 | 0.3271 | 1 | 0 |
55,901 | 2.53523 | 1.07163 | 0.8843 | 5.7524 | 74.75 | -0.2427 | -0.0182 | 0.2245 | 1,362.6149 | 0.145114 | -439.114401 | -439.104499 | -439.103554 | -439.151705 | 34.154 | CC(=O)NC1CC1C=O | CC(=O)NC1CC1C=O | true | CCC1CC1CC(C)C | C1CC1 | 127.143 | 31.7757 | -0.2901 | 2 | 1 |
99,004 | 4.19148 | 0.83142 | 0.6999 | 2.6795 | 69.51 | -0.2624 | -0.0145 | 0.2479 | 1,559.3998 | 0.134296 | -492.308848 | -492.298876 | -492.297932 | -492.345645 | 34.16 | COC(=N)NC(=O)CO | COC(=N)NC(=O)CO | true | CCC(C)CC(C)CC | 132.119 | 29.9642 | -1.32393 | 4 | 3 | |
86,140 | 2.46532 | 1.45564 | 1.00963 | 1.7014 | 71.18 | -0.26 | -0.0424 | 0.2176 | 1,186.1221 | 0.158282 | -460.189063 | -460.17987 | -460.178926 | -460.223372 | 34.435 | CC1CC(O)C(=O)C1O | CC1CC(O)C(=O)C1O | true | CC1CC(C)C(C)C1C | O=C1CCCC1 | 130.143 | 30.8016 | -0.6829 | 3 | 2 |
69,718 | 3.937 | 1.33124 | 1.21884 | 3.5487 | 68.02 | -0.2372 | 0.0238 | 0.2609 | 1,015.8712 | 0.124482 | -437.854082 | -437.84666 | -437.845716 | -437.885713 | 29.447 | OC12CC1C1C2NC1=O | O=C1NC2C1C1CC12O | false | CC1CC2C1C1CC21C | O=C1NC2C3CC3C12 | 125.127 | 28.4775 | -1.1344 | 2 | 2 |
117,121 | 2.65759 | 0.96555 | 0.74632 | 3.7684 | 71.71 | -0.2613 | -0.0369 | 0.2245 | 1,499.2317 | 0.131099 | -458.91579 | -458.905502 | -458.904558 | -458.952426 | 35.463 | COCC(=O)C(O)C#C | C#CC(O)C(=O)COC | false | CCCC(C)C(C)CC | 128.127 | 31.7228 | -0.804 | 3 | 1 | |
121,199 | 2.27691 | 1.01801 | 0.76734 | 1.9442 | 85.02 | -0.2537 | 0.0478 | 0.3015 | 1,517.355 | 0.181099 | -387.04043 | -387.030496 | -387.029552 | -387.075742 | 36.598 | OCCC1CCC1C#C | C#CC1CCC1CCO | false | CCCC1CCC1CC | C1CCC1 | 124.183 | 36.7498 | 1.0282 | 1 | 1 |
21,761 | 5.77051 | 2.4246 | 1.70726 | 2.2108 | 52.59 | -0.2819 | -0.0474 | 0.2344 | 656.9102 | 0.064022 | -409.615051 | -409.610184 | -409.60924 | -409.644042 | 18.279 | O1N=CN2N=CN=C12 | c1nc2oncn2n1 | false | C1CC2CCCC2C1 | c1nc2oncn2n1 | 110.076 | 23.048 | -0.2827 | 5 | 0 |
60,386 | 3.48921 | 0.70257 | 0.69136 | 2.1606 | 82.49 | -0.2535 | 0.0687 | 0.3221 | 1,772.6995 | 0.202979 | -425.413813 | -425.403079 | -425.402135 | -425.450004 | 40.058 | CC(O)CCC1(O)CC1 | CC(O)CCC1(O)CC1 | true | CC(C)CCC1(C)CC1 | C1CC1 | 130.187 | 35.0986 | 0.6723 | 2 | 2 |
93,112 | 2.52548 | 1.67763 | 1.36182 | 1.5962 | 72.15 | -0.2481 | 0.0176 | 0.2657 | 1,007.1921 | 0.148275 | -439.078069 | -439.069943 | -439.068998 | -439.110761 | 31.153 | OC1CN=COC11CC1 | OC1CN=COC12CC2 | false | CC1CCCCC12CC2 | C1=NCCC2(CC2)O1 | 127.143 | 32.4158 | -0.0616 | 3 | 1 |
19,474 | 4.54586 | 1.50779 | 1.44467 | 1.4313 | 71.99 | -0.2223 | 0.018 | 0.2402 | 931.6166 | 0.155267 | -347.756819 | -347.749765 | -347.74882 | -347.788123 | 27.905 | OCC1C2CC1C=C2 | OCC1C2C=CC1C2 | false | CCC1C2CCC1C2 | C1=CC2CC1C2 | 110.156 | 31.3128 | 0.8008 | 1 | 1 |
87,922 | 3.68564 | 1.13734 | 1.04499 | 5.3164 | 69.13 | -0.2719 | 0.0437 | 0.3155 | 1,186.7713 | 0.135689 | -459.00306 | -458.994908 | -458.993964 | -459.036361 | 30.097 | CC1CC11COC(=O)O1 | CC1CC12COC(=O)O2 | false | CC1CCC2(C1)CC2C | O=C1OCC2(CC2)O1 | 128.127 | 28.945 | 0.9318 | 3 | 0 |
56,831 | 3.01445 | 1.1586 | 0.98787 | 4.0614 | 83.61 | -0.3051 | 0.0389 | 0.344 | 1,265.1626 | 0.172089 | -365.979309 | -365.970919 | -365.969975 | -366.012892 | 32.058 | CC(C#N)C1C2CC1C2 | CC(C#N)C1C2CC1C2 | true | CCC(C)C1C2CC1C2 | C1C2CC1C2 | 121.183 | 34.481 | 1.80208 | 1 | 0 |
39,266 | 2.46404 | 2.24413 | 1.55266 | 1.6508 | 73.61 | -0.2402 | 0.0802 | 0.3204 | 912.2535 | 0.162425 | -423.013132 | -423.00641 | -423.005466 | -423.043853 | 28.399 | C1C2COC3CCC12O3 | C1CC23CC2COC1O3 | false | C1CC2CC23CCC1C3 | C1CC23CC2COC1O3 | 126.155 | 30.897 | 0.9118 | 2 | 0 |
75,312 | 2.47025 | 1.67826 | 1.15347 | 1.814 | 80.95 | -0.2394 | -0.0042 | 0.2352 | 1,083.7681 | 0.134173 | -384.651449 | -384.643128 | -384.642184 | -384.683993 | 32.107 | CC1=CCC2OC12C#C | C#CC12OC1CC=C2C | false | CCC12CC1CCC2C | C1=CC2OC2C1 | 120.151 | 34.811 | 1.1072 | 1 | 0 |
50,557 | 4.09764 | 0.94346 | 0.84894 | 2.5353 | 76.64 | -0.2508 | -0.0231 | 0.2277 | 1,360.2589 | 0.158862 | -423.030662 | -423.022224 | -423.021279 | -423.064913 | 31.451 | O=CC1CCC2(CO2)C1 | O=CC1CCC2(CO2)C1 | true | CCC1CCC2(CC2)C1 | C1CCC2(C1)CO2 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
51,659 | 4.1612 | 0.94352 | 0.87135 | 3.2752 | 81.95 | -0.2544 | 0.0267 | 0.2811 | 1,387.804 | 0.171638 | -403.118367 | -403.109845 | -403.108901 | -403.153426 | 31.587 | N=COC1CC2CCC12 | N=COC1CC2CCC21 | false | CCCC1CC2CCC12 | C1CC2CCC12 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
44,023 | 3.35566 | 1.78651 | 1.54746 | 2.531 | 75.02 | -0.2495 | 0.0035 | 0.253 | 886.6329 | 0.125003 | -400.598414 | -400.592034 | -400.591089 | -400.628903 | 26.536 | N=C1OC23CC4C2CC134 | N=C1OC23CC4C2CC143 | false | CC1CC23CC4C2CC143 | N=C1OC23CC4C2CC143 | 121.139 | 30.1897 | 0.77247 | 2 | 1 |
24,866 | 2.49101 | 1.77786 | 1.09467 | 3.9177 | 68.92 | -0.2729 | -0.1077 | 0.1652 | 1,016.8452 | 0.091206 | -452.807747 | -452.800675 | -452.79973 | -452.839785 | 26.082 | O=C1NC(=O)N=CC=C1 | O=c1cccnc(=O)[nH]1 | false | CC1CCCCC(C)C1 | O=c1cccnc(=O)[nH]1 | 124.099 | 31.1277 | -0.8699 | 3 | 1 |
80,551 | 2.6954 | 1.46697 | 1.28675 | 2.5507 | 70.22 | -0.2439 | 0.0614 | 0.3052 | 1,048.8323 | 0.160707 | -460.141744 | -460.133774 | -460.13283 | -460.173547 | 32.522 | OC1C2CC(O)C1C2O | OC1CC2C(O)C1C2O | false | CC1CC2C(C)C1C2C | C1CC2CC1C2 | 130.143 | 29.6174 | -1.2812 | 3 | 3 |
39,407 | 2.40507 | 2.16202 | 1.72839 | 0.1427 | 72.75 | -0.2421 | 0.063 | 0.3051 | 890.6782 | 0.162887 | -422.995896 | -422.989389 | -422.988445 | -423.026421 | 27.461 | C1CC2OC3C(C1)OC23 | C1CC2OC3C(C1)OC23 | true | C1CC2CC3C(C1)CC23 | C1CC2OC3C(C1)OC23 | 126.155 | 31.173 | 0.7051 | 2 | 0 |
52,668 | 2.56757 | 0.84985 | 0.75035 | 4.2006 | 86.29 | -0.242 | 0.028 | 0.27 | 1,621.4748 | 0.167968 | -403.152305 | -403.141125 | -403.140181 | -403.190568 | 37.792 | CC#CC(C)N(C)C=O | CC#CC(C)N(C)C=O | true | CCCC(C)C(C)CC | 125.171 | 36.739 | 0.4864 | 1 | 0 | |
98,312 | 3.11703 | 1.00575 | 0.85945 | 1.731 | 68.73 | -0.2535 | -0.046 | 0.2075 | 1,355.3132 | 0.146153 | -476.198946 | -476.189552 | -476.188608 | -476.23406 | 33.768 | OCC(=O)C(O)C1CN1 | O=C(CO)C(O)C1CN1 | false | CCC(C)C(C)C1CC1 | C1CN1 | 131.131 | 29.8903 | -2.1195 | 4 | 3 |
132,190 | 2.02541 | 1.85725 | 0.97471 | 5.5986 | 63.22 | -0.2606 | -0.0479 | 0.2127 | 1,101.5951 | 0.088439 | -497.910072 | -497.902594 | -497.90165 | -497.942455 | 27.095 | CC1=CC(=O)N=C(F)O1 | Cc1cc(=O)nc(F)o1 | false | CC1CC(C)CC(C)C1 | O=c1ccocn1 | 129.09 | 27.468 | 0.48232 | 3 | 0 |
2,261 | 3.57308 | 2.75634 | 2.11342 | 1.316 | 64.22 | -0.2446 | 0.0773 | 0.3219 | 705.5529 | 0.148163 | -309.691634 | -309.684511 | -309.683567 | -309.722219 | 27.28 | CC12CC1CC2O | CC12CC1CC2O | true | CC1CC2CC12C | C1CC2CC12 | 98.145 | 26.8378 | 0.7772 | 1 | 1 |
57,398 | 2.88935 | 1.12102 | 1.00047 | 1.4211 | 88.13 | -0.2229 | 0.0369 | 0.2597 | 1,338.7705 | 0.204663 | -388.315085 | -388.30513 | -388.304186 | -388.349626 | 38.133 | CC(C)(O)C1=CCCC1 | CC(C)(O)C1=CCCC1 | true | CC(C)(C)C1CCCC1 | C1=CCCC1 | 126.199 | 38.2318 | 1.8676 | 1 | 1 |
117,472 | 3.01353 | 0.67375 | 0.56463 | 4.3302 | 75.21 | -0.2498 | -0.0246 | 0.2252 | 1,913.8326 | 0.154386 | -460.17558 | -460.164757 | -460.163813 | -460.214237 | 35.585 | COCC(=O)CCC=O | COCC(=O)CCC=O | true | CCCCC(C)CCC | 130.143 | 32.181 | 0.181 | 3 | 0 | |
2,591 | 3.16324 | 2.87913 | 1.80866 | 3.5623 | 58.43 | -0.275 | 0.0173 | 0.2923 | 722.2829 | 0.112319 | -324.562156 | -324.554887 | -324.553943 | -324.593375 | 25.826 | COC1(CC1)C#N | COC1(C#N)CC1 | false | CCC1(CC)CC1 | C1CC1 | 97.117 | 24.587 | 0.68898 | 2 | 0 |
124,164 | 3.54038 | 0.99332 | 0.78029 | 2.3127 | 85.6 | -0.1936 | 0.0059 | 0.1995 | 1,429.3789 | 0.125343 | -396.926036 | -396.916937 | -396.915993 | -396.961192 | 32.388 | CC#CC1=NNC=C1N | CC#Cc1n[nH]cc1N | false | CCCC1CCCC1C | c1cn[nH]c1 | 121.143 | 35.5521 | 0.3633 | 2 | 2 |
6,688 | 4.5115 | 0.80861 | 0.77061 | 2.5281 | 69.87 | -0.2753 | 0.0111 | 0.2863 | 1,465.7955 | 0.116722 | -362.642739 | -362.633535 | -362.632591 | -362.678599 | 31.269 | CC(O)C#CCC#N | CC(O)C#CCC#N | true | CCCCCC(C)C | 109.128 | 29.6868 | 0.28428 | 2 | 1 | |
644 | 7.69236 | 3.03473 | 2.71562 | 1.8101 | 53.28 | -0.2579 | 0.0764 | 0.3343 | 531.2446 | 0.120036 | -270.399529 | -270.393975 | -270.393031 | -270.428396 | 20.831 | C1OC11CCC1 | C1CC2(C1)CO2 | false | C1CC2(C1)CC2 | C1CC2(C1)CO2 | 84.118 | 22.534 | 0.9393 | 1 | 0 |
12,739 | 2.68745 | 2.24928 | 1.85382 | 1.3614 | 67.36 | -0.2416 | 0.0639 | 0.3055 | 840.9331 | 0.152685 | -384.909707 | -384.901922 | -384.900978 | -384.941426 | 29.471 | CC1OC2COC12C | CC1OC2COC12C | true | CC1CC2CCC12C | C1OC2COC12 | 114.144 | 28.692 | 0.5626 | 2 | 0 |
60,797 | 2.09495 | 1.25616 | 1.10656 | 3.0488 | 79.2 | -0.2479 | -0.0301 | 0.2178 | 1,246.7324 | 0.177584 | -424.251039 | -424.240084 | -424.239139 | -424.287479 | 38.881 | CC(C=O)C(C)(C)C=O | CC(C=O)C(C)(C)C=O | true | CCC(C)C(C)(C)CC | 128.171 | 35.073 | 1.0465 | 2 | 0 | |
744 | 9.0053 | 3.72959 | 2.68228 | 2.2871 | 51.67 | -0.2378 | 0.0247 | 0.2625 | 484.7442 | 0.098746 | -265.433051 | -265.427628 | -265.426683 | -265.462467 | 18.727 | CN1C=CC=N1 | Cn1cccn1 | false | CC1CCCC1 | c1cn[nH]c1 | 82.106 | 23.208 | 0.4201 | 2 | 0 |
81,916 | 2.38428 | 1.73004 | 1.2347 | 2.8039 | 70.85 | -0.2383 | -0.0242 | 0.2141 | 1,035.9162 | 0.148504 | -439.08475 | -439.076526 | -439.075581 | -439.117645 | 31.627 | CC1C(O)C2NC2C1=O | CC1C(=O)C2NC2C1O | false | CC1C(C)C2CC2C1C | O=C1CCC2NC12 | 127.143 | 30.8895 | -1.0935 | 3 | 2 |
67,039 | 2.08043 | 2.00164 | 1.52749 | 1.8042 | 84.63 | -0.2166 | 0.0786 | 0.2952 | 1,030.2724 | 0.195344 | -367.195147 | -367.186793 | -367.185849 | -367.227258 | 33.742 | CC12C3CCC1(C)CN23 | CC12CCC3N(C1)C32C | false | CC12CCC3C(C1)C32C | C1CC2C3C1CN23 | 123.199 | 36.24 | 1.243 | 1 | 0 |
73,074 | 3.52672 | 1.12976 | 1.00222 | 2.3778 | 67.05 | -0.2459 | 0.0233 | 0.2692 | 1,185.3199 | 0.12259 | -474.951872 | -474.943394 | -474.94245 | -474.98549 | 30.794 | OC12COC1C2OC=N | N=COC1C2OCC12O | false | CCCC1C2CCC12C | C1OC2CC12 | 129.115 | 28.3465 | -0.87783 | 4 | 2 |
84,175 | 3.60525 | 1.18858 | 0.98617 | 4.0958 | 76.75 | -0.2539 | -0.0658 | 0.1882 | 1,197.8905 | 0.135382 | -421.829368 | -421.821337 | -421.820392 | -421.862109 | 30.026 | CC1C=C(C=O)C2OC12 | CC1C=C(C=O)C2OC12 | true | CCC1CC(C)C2CC12 | C1=CC2OC2C1 | 124.139 | 31.972 | 0.5288 | 2 | 0 |
48,760 | 4.25975 | 1.1429 | 1.00277 | 2.1358 | 66.34 | -0.2604 | -0.0517 | 0.2086 | 1,134.3963 | 0.110708 | -457.781019 | -457.773205 | -457.772261 | -457.814001 | 28.632 | O=CC12CC(=O)CC1O2 | O=CC12CC(=O)CC1O2 | true | CCC12CC(C)CC1C2 | O=C1CC2OC2C1 | 126.111 | 27.909 | -0.3142 | 3 | 0 |
75,397 | 2.46263 | 1.68974 | 1.24094 | 1.6235 | 82.32 | -0.2276 | 0.0027 | 0.2303 | 1,077.2428 | 0.160297 | -385.881275 | -385.873373 | -385.872429 | -385.913255 | 31.391 | CC1=CCC=CC2OC12 | CC1=CCC=CC2OC12 | true | CC1CCCCC2CC12 | C1=CC2OC2C=CC1 | 122.167 | 36.175 | 1.66 | 1 | 0 |
8,622 | 2.51981 | 1.82691 | 1.45834 | 3.0909 | 59.91 | -0.2835 | -0.0867 | 0.1967 | 892.9561 | 0.091549 | -398.62132 | -398.612579 | -398.611635 | -398.655352 | 28.953 | CC(C=O)(C=O)C#N | CC(C#N)(C=O)C=O | false | CCC(C)(CC)CC | 111.1 | 25.848 | -0.08592 | 3 | 0 | |
44,329 | 3.1755 | 1.86483 | 1.51094 | 2.7377 | 72.04 | -0.2252 | -0.0346 | 0.1906 | 879.6043 | 0.126869 | -400.754013 | -400.747693 | -400.746749 | -400.784642 | 25.955 | O=C1CC2C3C=CC1N23 | O=C1CC2C3C=CC1N32 | false | CC1CC2C3CCC1C32 | O=C1CC2C3C=CC1N32 | 121.139 | 31.967 | -0.0496 | 2 | 0 |
115,682 | 2.388 | 1.21236 | 0.98881 | 4.3162 | 75.55 | -0.2436 | 0.0175 | 0.2612 | 1,293.5952 | 0.17007 | -440.305952 | -440.29591 | -440.294966 | -440.342071 | 35.393 | CCC1OCC1C(N)=O | CCC1OCC1C(N)=O | true | CCC1CCC1C(C)C | C1COC1 | 129.159 | 32.7154 | -0.1033 | 2 | 1 |
64,135 | 2.97651 | 1.30278 | 1.15287 | 3.9508 | 71.29 | -0.2861 | 0.0144 | 0.3005 | 1,127.5497 | 0.146429 | -439.103019 | -439.094078 | -439.093134 | -439.137022 | 32.946 | CC1(C)COC(O1)C#N | CC1(C)COC(C#N)O1 | false | CCC1CCC(C)(C)C1 | C1COCO1 | 127.143 | 30.517 | 0.66148 | 3 | 0 |
56,815 | 2.45102 | 1.25147 | 0.96852 | 4.3062 | 72.28 | -0.2539 | 0.0331 | 0.287 | 1,237.3006 | 0.146027 | -439.072913 | -439.06328 | -439.062335 | -439.107893 | 35.012 | CC(C#N)C1C(O)C1O | CC(C#N)C1C(O)C1O | true | CCC(C)C1C(C)C1C | C1CC1 | 127.143 | 30.2806 | -0.50232 | 3 | 2 |
31,750 | 3.01215 | 1.16606 | 0.84982 | 1.3873 | 68.11 | -0.218 | -0.0009 | 0.2171 | 1,301.2785 | 0.123374 | -475.037019 | -475.027928 | -475.026984 | -475.072439 | 31.073 | COC1=COC(CO)=N1 | COc1coc(CO)n1 | false | CCC1CCC(CC)C1 | c1cocn1 | 129.115 | 28.9778 | 0.1755 | 4 | 1 |
116,807 | 5.42704 | 0.60958 | 0.57891 | 3.161 | 84.08 | -0.2436 | 0.0199 | 0.2636 | 1,977.4137 | 0.18161 | -420.369941 | -420.359796 | -420.358852 | -420.407081 | 35.524 | CCN=COCC1CN1 | CCN=COCC1CN1 | true | CCCCCCC1CC1 | C1CN1 | 128.175 | 36.7757 | 0.023 | 3 | 1 |
124,154 | 6.22362 | 0.7714 | 0.69229 | 2.3953 | 86.05 | -0.2274 | -0.0072 | 0.2202 | 1,620.8019 | 0.124593 | -396.936606 | -396.927496 | -396.926551 | -396.973063 | 30.704 | CC#CC1=NN(C)C=N1 | CC#Cc1ncn(C)n1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 121.143 | 33.555 | 0.1865 | 3 | 0 |
76,540 | 2.84328 | 1.20868 | 1.17534 | 4.7952 | 62.4 | -0.255 | 0.006 | 0.2609 | 1,095.398 | 0.111548 | -494.887994 | -494.879718 | -494.878774 | -494.921144 | 30.189 | OC1C(O)C11COC1=O | O=C1OCC12C(O)C2O | false | CC1CCC12C(C)C2C | O=C1OCC12CC2 | 130.099 | 25.4056 | -1.735 | 4 | 2 |
113,034 | 4.0087 | 1.02623 | 0.87501 | 3.7587 | 71.68 | -0.2832 | -0.0194 | 0.2638 | 1,294.2938 | 0.123661 | -437.886971 | -437.87847 | -437.877526 | -437.920894 | 30.178 | COC1OC(C=C1)C#N | COC1C=CC(C#N)O1 | false | CCC1CCC(CC)C1 | C1=CCOC1 | 125.127 | 30.423 | 0.43748 | 3 | 0 |
101,470 | 3.3721 | 0.89776 | 0.74585 | 1.5332 | 81.64 | -0.2394 | 0.0736 | 0.313 | 1,551.1598 | 0.205677 | -425.428109 | -425.417967 | -425.417023 | -425.464007 | 36.689 | CC(CO)C1CCOC1 | CC(CO)C1CCOC1 | true | CCC(C)C1CCCC1 | C1CCOC1 | 130.187 | 35.1758 | 0.6513 | 2 | 1 |
7,824 | 2.96418 | 1.61131 | 1.12405 | 1.4645 | 78.04 | -0.2575 | 0.0796 | 0.3372 | 1,117.6243 | 0.201881 | -350.235726 | -350.22736 | -350.226416 | -350.267895 | 33.066 | CC1CCCC(O)C1 | CC1CCCC(O)C1 | true | CC1CCCC(C)C1 | C1CCCCC1 | 114.188 | 33.6388 | 1.5574 | 1 | 1 |
65,232 | 2.87414 | 1.2343 | 1.10906 | 2.0736 | 76.2 | -0.2506 | 0.025 | 0.2756 | 1,176.5107 | 0.159764 | -419.179035 | -419.170375 | -419.169431 | -419.212946 | 32.438 | CC1(CN1)C1COC1=N | CC1(C2COC2=N)CN1 | false | CC1CCC1C1(C)CC1 | N=C1OCC1C1CN1 | 126.159 | 33.5764 | -0.02803 | 3 | 2 |
31,213 | 2.11852 | 1.5896 | 0.94997 | 4.6553 | 74.55 | -0.2445 | -0.0273 | 0.2172 | 1,180.7194 | 0.11427 | -416.84441 | -416.836184 | -416.83524 | -416.878023 | 29.511 | NCC1=C(C=CO1)C#N | N#Cc1ccoc1CN | false | CCC1CCCC1CC | c1ccoc1 | 122.127 | 31.3144 | 0.60998 | 3 | 1 |
58,764 | 3.169 | 1.45882 | 1.23053 | 2.0903 | 74.64 | -0.2423 | -0.0051 | 0.2372 | 1,066.5224 | 0.158772 | -422.97895 | -422.970848 | -422.969904 | -423.011356 | 32.396 | CC(O)C12CC(O1)C=C2 | CC(O)C12C=CC(C1)O2 | false | CC(C)C12CCC(C1)C2 | C1=CC2CC1O2 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
74,180 | 2.37943 | 1.64413 | 1.07761 | 4.91 | 80.58 | -0.2323 | -0.0455 | 0.1867 | 1,130.723 | 0.148715 | -401.966478 | -401.958472 | -401.957528 | -401.999163 | 30.739 | CC1=CC(=O)CC2NC12 | CC1=CC(=O)CC2NC12 | true | CC1CC(C)C2CC2C1 | O=C1C=CC2NC2C1 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
20,290 | 4.9832 | 1.46495 | 1.38503 | 0.151 | 78.78 | -0.2685 | 0.0951 | 0.3636 | 984.0107 | 0.179144 | -311.798674 | -311.791708 | -311.790763 | -311.830129 | 28.007 | C1CC1C1C2CC1C2 | C1CC1C1C2CC1C2 | true | C1CC1C1C2CC1C2 | C1CC1C1C2CC1C2 | 108.184 | 32.428 | 2.0524 | 0 | 0 |
18,705 | 3.2229 | 2.2607 | 1.5389 | 2.5081 | 68.71 | -0.2438 | 0.0222 | 0.266 | 839.5783 | 0.145018 | -363.848263 | -363.841494 | -363.84055 | -363.879025 | 27.024 | OC1C=CCC2NC12 | OC1C=CCC2NC12 | true | CC1CCCC2CC12 | C1=CCC2NC2C1 | 111.144 | 30.4755 | -0.3524 | 2 | 2 |
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