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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
40,890 | 3.55431 | 1.26987 | 1.23815 | 0.1499 | 87.64 | -0.2205 | 0.0225 | 0.243 | 1,132.0039 | 0.184435 | -349.942106 | -349.934408 | -349.933463 | -349.974371 | 31.071 | C1CC2(C1)C1CC=CC21 | C1=CC2C(C1)C21CCC1 | false | C1CC2C(C1)C21CCC1 | C1=CC2C(C1)C21CCC1 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
17,980 | 3.95086 | 1.74753 | 1.49811 | 1.6549 | 69.71 | -0.2437 | 0.0412 | 0.2849 | 870.3742 | 0.130399 | -346.530544 | -346.523456 | -346.522511 | -346.562089 | 27.087 | C#CC1CC2OCC12 | C#CC1CC2OCC12 | true | CCC1CC2CCC12 | C1CC2OCC12 | 108.14 | 30.17 | 0.6545 | 1 | 0 |
124,447 | 3.07453 | 1.21662 | 1.07908 | 2.0247 | 84.17 | -0.2393 | 0.0281 | 0.2674 | 1,229.803 | 0.182784 | -383.30645 | -383.297096 | -383.296152 | -383.340845 | 35.754 | CC(C)(C)C1=NNC=C1 | CC(C)(C)c1cc[nH]n1 | false | CC(C)(C)C1CCCC1 | c1cn[nH]c1 | 124.187 | 37.2877 | 1.7072 | 1 | 1 |
44,131 | 2.67696 | 1.6706 | 1.3516 | 6.4977 | 62.02 | -0.2758 | 0.0073 | 0.2831 | 932.1854 | 0.090766 | -452.781638 | -452.774608 | -452.773664 | -452.813482 | 26.195 | O=C1NC2C(O1)C2C#N | N#CC1C2NC(=O)OC12 | false | CCC1C2CC(C)CC12 | O=C1NC2CC2O1 | 124.099 | 26.2957 | -0.38322 | 3 | 1 |
54,785 | 3.89597 | 1.29093 | 1.18077 | 5.9719 | 68.71 | -0.2404 | -0.0316 | 0.2088 | 1,042.9196 | 0.126927 | -437.870956 | -437.864194 | -437.86325 | -437.902322 | 26.894 | [O-]C(=O)C1C2[NH2+]C1C=C2 | O=C([O-])C1C2C=CC1[NH2+]2 | false | CC(C)C1C2CCC1C2 | C1=CC2CC1[NH2+]2 | 125.127 | 27.1384 | -2.7635 | 2 | 1 |
25,430 | 2.19242 | 1.61163 | 0.92884 | 6.652 | 74.01 | -0.2554 | -0.0568 | 0.1986 | 1,142.1458 | 0.091177 | -415.676792 | -415.669326 | -415.668382 | -415.709158 | 27.06 | O=CC1=CNC=C1C#N | N#Cc1c[nH]cc1C=O | false | CCC1CCCC1CC | c1cc[nH]c1 | 120.111 | 30.8952 | 0.69888 | 2 | 1 |
51,397 | 5.3633 | 0.89998 | 0.86548 | 1.5348 | 72.32 | -0.2512 | -0.0077 | 0.2435 | 1,316.7261 | 0.124008 | -437.837884 | -437.829987 | -437.829043 | -437.871352 | 28.898 | N=COC1C2CC1C2=O | N=COC1C2CC1C2=O | true | CCCC1C2CC1C2C | O=C1C2CC1C2 | 125.127 | 30.2607 | 0.19747 | 3 | 1 |
73,955 | 2.64843 | 1.3845 | 0.94458 | 3.4656 | 81.42 | -0.2575 | -0.0374 | 0.2201 | 1,216.708 | 0.148358 | -401.982831 | -401.974232 | -401.973288 | -402.016119 | 31.711 | CC1=C(CCOC1)C#N | CC1=C(C#N)CCOC1 | false | CCC1CCCCC1C | C1=CCOCC1 | 123.155 | 33.749 | 1.24678 | 2 | 0 |
105,316 | 2.35355 | 1.55717 | 1.16093 | 1.5883 | 81.02 | -0.2413 | 0.028 | 0.2692 | 1,135.6557 | 0.156899 | -385.812548 | -385.803648 | -385.802704 | -385.845806 | 34.345 | CCC1(OC2CC12)C#C | C#CC1(CC)OC2CC21 | false | CCC1(CC)CC2CC21 | C1OC2CC12 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
64,853 | 2.71951 | 1.26464 | 1.00008 | 4.4329 | 75.34 | -0.28 | -0.0112 | 0.2688 | 1,192.3754 | 0.12182 | -400.707617 | -400.698663 | -400.697719 | -400.741828 | 32.759 | CC1(CC(O1)C#N)C#C | C#CC1(C)CC(C#N)O1 | false | CCC1CC(C)(CC)C1 | C1COC1 | 121.139 | 32.341 | 0.69078 | 2 | 0 |
51,180 | 4.09123 | 1.01935 | 0.91306 | 2.9848 | 68.73 | -0.2572 | -0.0329 | 0.2243 | 1,262.1858 | 0.13458 | -458.950536 | -458.942256 | -458.941312 | -458.984556 | 29.809 | O=CCC12COCC1O2 | O=CCC12COCC1O2 | true | CCCC12CCCC1C2 | C1OCC2OC12 | 128.127 | 29.104 | -0.2568 | 3 | 0 |
7,092 | 5.39871 | 0.82346 | 0.72421 | 4.4623 | 73.37 | -0.2549 | -0.0458 | 0.2091 | 1,548.4183 | 0.126504 | -383.714219 | -383.704362 | -383.703418 | -383.751845 | 31.717 | COCC(=O)C#CC | CC#CC(=O)COC | false | CCCC(C)CCC | 112.128 | 30.333 | 0.2252 | 2 | 0 | |
31,957 | 4.4273 | 0.8879 | 0.781 | 2.2324 | 79 | -0.2279 | 0.0098 | 0.2377 | 1,504.5866 | 0.160329 | -419.24667 | -419.23731 | -419.236366 | -419.281829 | 33.19 | CCC1=CN=C(CN)O1 | CCc1cnc(CN)o1 | false | CCC1CCC(CC)C1 | c1cocn1 | 126.159 | 33.7724 | 0.6957 | 3 | 1 |
40,952 | 3.67055 | 1.28751 | 1.14678 | 2.4826 | 72.4 | -0.2473 | 0.0144 | 0.2618 | 1,089.4406 | 0.149777 | -439.074491 | -439.066986 | -439.066042 | -439.106786 | 28.652 | C1OCC11CCOC=N1 | C1=NC2(CCO1)COC2 | false | C1CCC2(CC1)CCC2 | C1=NC2(CCO1)COC2 | 127.143 | 32.611 | 0.204 | 3 | 0 |
29,546 | 3.42174 | 1.79795 | 1.17864 | 4.88 | 64.82 | -0.2144 | 0.0158 | 0.2302 | 938.4045 | 0.091576 | -452.768706 | -452.762101 | -452.761157 | -452.799559 | 25.674 | OC1=COC2=NC=CN12 | Oc1coc2nccn12 | false | CC1CCC2CCCC12 | c1cn2ccoc2n1 | 124.099 | 29.1228 | 0.6329 | 4 | 1 |
97,165 | 3.42873 | 1.32239 | 1.07479 | 3.5879 | 75 | -0.2436 | 0.0076 | 0.2512 | 1,152.3476 | 0.148618 | -439.073028 | -439.064846 | -439.063902 | -439.106551 | 29.588 | CN=C1OCC2COC12 | CN=C1OCC2COC12 | true | CCC1CCC2CCC12 | N=C1OCC2COC12 | 127.143 | 32.541 | 0.0599 | 3 | 0 |
44,512 | 4.59327 | 1.44691 | 1.26701 | 5.0638 | 68.53 | -0.2498 | 0.0493 | 0.2991 | 969.8529 | 0.127345 | -437.889632 | -437.883156 | -437.882212 | -437.920635 | 26.178 | O=C1NC2C3CC2C3O1 | O=C1NC2C3CC2C3O1 | true | CC1CC2C3CC2C3C1 | O=C1NC2C3CC2C3O1 | 125.127 | 28.7897 | 0.1131 | 2 | 1 |
23,473 | 3.12071 | 1.36294 | 1.04042 | 0.8509 | 68.99 | -0.2545 | -0.0113 | 0.2433 | 1,112.4893 | 0.124679 | -474.954759 | -474.947098 | -474.946154 | -474.987122 | 29.173 | ON=C1COCC2OC12 | ON=C1COCC2OC12 | true | CCC1CCCC2CC12 | N=C1COCC2OC12 | 129.115 | 28.7015 | -0.3858 | 4 | 1 |
100,355 | 1.85625 | 1.16388 | 0.8624 | 3.3486 | 82.69 | -0.2402 | -0.0173 | 0.2229 | 1,469.9238 | 0.201471 | -425.443738 | -425.432334 | -425.43139 | -425.480646 | 40.982 | CCC(O)(CC)CC=O | CCC(O)(CC)CC=O | true | CCCC(C)(CC)CC | 130.187 | 36.2128 | 1.1265 | 2 | 1 | |
42,375 | 2.80103 | 1.03122 | 0.79297 | 1.2911 | 74.16 | -0.2624 | 0.0098 | 0.2722 | 1,407.6659 | 0.135387 | -418.03856 | -418.029301 | -418.028356 | -418.074625 | 32.498 | O=C(CC#N)NC1CC1 | N#CCC(=O)NC1CC1 | false | CCCC(C)CC1CC1 | C1CC1 | 124.143 | 31.3947 | 0.17868 | 2 | 1 |
37,507 | 3.92004 | 2.10244 | 1.83021 | 1.1983 | 65.17 | -0.2411 | -0.0167 | 0.2244 | 754.0956 | 0.116784 | -416.743653 | -416.738546 | -416.737602 | -416.772865 | 22.348 | O1C2C3C1C1N=CN3C21 | C1=NC2C3OC4C2N1C34 | false | C1CC2C3C1C1CC3C12 | C1=NC2C3OC4C2N1C34 | 122.127 | 30.356 | -0.7693 | 3 | 0 |
82,258 | 3.11246 | 1.38748 | 1.06372 | 5.3127 | 80.46 | -0.2536 | -0.0479 | 0.2057 | 1,116.4896 | 0.137637 | -380.873955 | -380.866123 | -380.865178 | -380.906258 | 30.044 | CC1C2NC2C=C1C#N | CC1C(C#N)=CC2NC21 | false | CCC1CC2CC2C1C | C1=CC2NC2C1 | 120.155 | 33.5717 | 0.42648 | 2 | 1 |
15,915 | 3.56699 | 1.91849 | 1.55616 | 1.8972 | 71.04 | -0.2457 | 0.0194 | 0.2651 | 858.1434 | 0.12992 | -346.533561 | -346.526338 | -346.525394 | -346.565038 | 27.671 | C#CC12CCC1CO2 | C#CC12CCC1CO2 | true | CCC12CCC1CC2 | C1CC2OCC12 | 108.14 | 30.24 | 0.7986 | 1 | 0 |
86,059 | 2.12916 | 1.56605 | 1.04106 | 2.4034 | 81.46 | -0.233 | 0.022 | 0.2549 | 1,220.7327 | 0.181624 | -424.250837 | -424.241204 | -424.24026 | -424.284804 | 36.65 | CC1=C(C)C(O)C(O)C1 | CC1=C(C)C(O)C(O)C1 | true | CC1CC(C)C(C)C1C | C1=CCCC1 | 128.171 | 35.0046 | 0.4483 | 2 | 2 |
135 | 20.12848 | 2.11047 | 2.00594 | 0.9755 | 50.27 | -0.25 | 0.0926 | 0.3426 | 647.6919 | 0.136321 | -233.542445 | -233.535569 | -233.534624 | -233.572603 | 22.785 | CCCOC | CCCOC | true | CCCCC | 74.123 | 22.167 | 1.0428 | 1 | 0 | |
63,727 | 3.09676 | 1.20449 | 1.04632 | 3.4392 | 78.07 | -0.2426 | -0.0169 | 0.2256 | 1,200.1246 | 0.156929 | -423.014392 | -423.005438 | -423.004494 | -423.047677 | 34.345 | CC1(O)CC2(CC12)C=O | CC1(O)CC2(C=O)CC12 | false | CCC12CC1C(C)(C)C2 | C1CC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
43,950 | 3.28423 | 1.52275 | 1.42554 | 3.1707 | 73.52 | -0.2438 | -0.023 | 0.2208 | 956.5472 | 0.136841 | -421.744802 | -421.738105 | -421.737161 | -421.775747 | 27.591 | O=C1CC23CC(OC2)C13 | O=C1CC23COC(C2)C13 | false | CC1CC23CCC(C2)C13 | O=C1CC23COC(C2)C13 | 124.139 | 29.904 | 0.3643 | 2 | 0 |
96,025 | 3.08343 | 1.06715 | 0.87838 | 2.0172 | 84.23 | -0.2465 | 0.0572 | 0.3037 | 1,377.7121 | 0.181874 | -387.066765 | -387.05723 | -387.056286 | -387.101704 | 35.345 | CC1CCOC1CC#C | C#CCC1OCCC1C | false | CCCC1CCCC1C | C1CCOC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
74,471 | 2.94925 | 1.39844 | 1.09731 | 0.2385 | 90.71 | -0.2064 | 0.0284 | 0.2348 | 1,190.3611 | 0.183283 | -349.948665 | -349.940468 | -349.939524 | -349.98097 | 33.157 | CC1=CC2(CC2)C2CC12 | CC1=CC2(CC2)C2CC12 | true | CC1CC2(CC2)C2CC12 | C1=CC2(CC2)C2CC12 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
91,924 | 2.37724 | 1.44829 | 1.00747 | 1.8749 | 77.68 | -0.2522 | 0.0671 | 0.3194 | 1,209.3789 | 0.183884 | -424.221354 | -424.212716 | -424.211771 | -424.254235 | 34.305 | OC1CC2CC2C(O)C1 | OC1CC(O)C2CC2C1 | false | CC1CC(C)C2CC2C1 | C1CCC2CC2C1 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
8,433 | 2.69539 | 2.05653 | 1.76562 | 1.1319 | 74.35 | -0.2442 | 0.0744 | 0.3186 | 891.569 | 0.175582 | -348.980505 | -348.972046 | -348.971101 | -349.012374 | 33.352 | CC1(C)CC2CC12O | CC1(C)CC2CC21O | false | CC1(C)CC2CC21C | C1CC2CC12 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
82,000 | 2.44056 | 1.435 | 1.30566 | 2.727 | 75.54 | -0.2753 | 0.0256 | 0.3009 | 1,075.655 | 0.146227 | -401.929728 | -401.920978 | -401.920033 | -401.962751 | 32.941 | CC1C2OC2C1(C)C#N | CC1C2OC2C1(C)C#N | true | CCC1(C)C(C)C2CC21 | C1CC2OC12 | 123.155 | 31.545 | 0.93338 | 2 | 0 |
103,276 | 4.00668 | 0.97704 | 0.95766 | 2.0139 | 79.45 | -0.2374 | 0.0631 | 0.3005 | 1,344.2734 | 0.181459 | -424.192281 | -424.182912 | -424.181968 | -424.225974 | 36.042 | CC1CC2C1C2(O)CO | CC1CC2C1C2(O)CO | true | CCC1(C)C2CC(C)C21 | C1CC2CC12 | 128.171 | 32.7966 | -0.0044 | 2 | 2 |
39,718 | 3.57774 | 1.6885 | 1.48429 | 2.937 | 71.66 | -0.2187 | -0.0091 | 0.2096 | 900.6277 | 0.1257 | -400.671986 | -400.665622 | -400.664678 | -400.702495 | 26.288 | C1OC11C2C3C=CC1N23 | C1=CC2N3C1C3C21CO1 | false | C1CC2C3C1C3C21CC1 | C1=CC2N3C1C3C21CO1 | 121.139 | 31.026 | -0.2398 | 2 | 0 |
123,544 | 4.13104 | 1.56854 | 1.37425 | 3.8685 | 74.33 | -0.2237 | -0.0038 | 0.2199 | 933.6964 | 0.128071 | -400.691298 | -400.685336 | -400.684391 | -400.72162 | 24.711 | C1C2CC1C1=C2ON=C1 | c1noc2c1C1CC2C1 | false | C1CC2C3CC(C3)C2C1 | c1noc2c1C1CC2C1 | 121.139 | 31.219 | 1.6492 | 2 | 0 |
39,161 | 3.09979 | 1.68419 | 1.25516 | 1.4041 | 81.55 | -0.2128 | 0.0186 | 0.2314 | 1,024.9797 | 0.161674 | -385.882834 | -385.875685 | -385.874741 | -385.914236 | 29.103 | C1C2OCC3=CCCC123 | C1=C2COC3CC23CC1 | false | C1CC2CCC3CC23C1 | C1=C2COC3CC23CC1 | 122.167 | 34.107 | 1.4955 | 1 | 0 |
103,487 | 3.54859 | 1.11935 | 1.10074 | 0.8247 | 70.98 | -0.2466 | 0.0648 | 0.3114 | 1,183.1351 | 0.158325 | -460.128377 | -460.119393 | -460.118449 | -460.162304 | 32.954 | CC1(CO)C2OCOC12 | CC1(CO)C2OCOC21 | false | CCC1(C)C2CCCC21 | C1OC2CC2O1 | 130.143 | 29.8058 | -0.2599 | 3 | 1 |
22,807 | 2.7711 | 1.4225 | 1.0116 | 1.44 | 70.01 | -0.2422 | -0.0607 | 0.1815 | 1,134.4662 | 0.124192 | -474.988407 | -474.980306 | -474.979362 | -475.021538 | 30.073 | ON=C1COCCC1=O | O=C1CCOCC1=NO | false | CCC1CCCCC1C | N=C1COCCC1=O | 129.115 | 29.6645 | -0.194 | 4 | 1 |
130,647 | 5.0933 | 1.38277 | 1.09506 | 0.957 | 64.71 | -0.2454 | -0.034 | 0.2114 | 998.5667 | 0.092115 | -452.789981 | -452.783676 | -452.782732 | -452.820952 | 23.96 | O=C1CN2N=CC=C2O1 | O=C1Cn2nccc2O1 | false | CC1CC2CCCC2C1 | O=C1Cn2nccc2O1 | 124.099 | 27.862 | -0.1979 | 4 | 0 |
34,323 | 2.32163 | 1.8311 | 1.3168 | 3.5706 | 79.5 | -0.2346 | -0.0096 | 0.225 | 1,007.3521 | 0.137974 | -380.853539 | -380.84597 | -380.845026 | -380.885513 | 29.41 | N#CC12CCC1=CCN2 | N#CC12CCC1=CCN2 | true | CCC12CCCC1CC2 | C1=C2CCC2NC1 | 120.155 | 33.6637 | 0.57218 | 2 | 1 |
59,189 | 3.41014 | 1.02566 | 0.99292 | 2.5212 | 76.29 | -0.2416 | 0.01 | 0.2517 | 1,274.7745 | 0.158413 | -422.986213 | -422.977529 | -422.976585 | -423.019789 | 33.047 | CC(O)C1C2CC1C2=O | CC(O)C1C2CC1C2=O | true | CC(C)C1C2CC1C2C | O=C1C2CC1C2 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
86,860 | 3.00723 | 1.25417 | 1.04614 | 3.1921 | 66.72 | -0.2755 | -0.0036 | 0.2719 | 1,132.9306 | 0.111628 | -457.764785 | -457.756582 | -457.755638 | -457.797871 | 30.489 | OC1CC(OC1=O)C#C | C#CC1CC(O)C(=O)O1 | false | CCC1CC(C)C(C)C1 | O=C1CCCO1 | 126.111 | 29.3368 | -0.704 | 3 | 1 |
87,980 | 3.43619 | 1.012 | 0.92699 | 1.5007 | 78.76 | -0.2525 | 0.0732 | 0.3257 | 1,334.2246 | 0.182594 | -424.218154 | -424.20911 | -424.208166 | -424.252207 | 35.095 | OC1CC11CCC(O)C1 | OC1CCC2(C1)CC2O | false | CC1CCC2(C1)CC2C | C1CCC2(C1)CC2 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
64,338 | 2.39573 | 1.39746 | 1.13849 | 2.5509 | 81.8 | -0.2112 | -0.0136 | 0.1976 | 1,192.5887 | 0.194495 | -404.378873 | -404.369612 | -404.368667 | -404.412433 | 36.045 | CC1(C)CNCC(=O)C1 | CC1(C)CNCC(=O)C1 | true | CC1CCCC(C)(C)C1 | O=C1CCCNC1 | 127.187 | 36.2747 | 0.575 | 2 | 1 |
19,007 | 5.64866 | 1.95713 | 1.73667 | 3.1565 | 56.87 | -0.2481 | -0.0095 | 0.2386 | 723.2172 | 0.098087 | -398.5604 | -398.555136 | -398.554191 | -398.589709 | 21.157 | O=C1OC2C3NC2C13 | O=C1OC2C3NC2C13 | true | CC1CC2C3CC2C13 | O=C1OC2C3NC2C13 | 111.1 | 24.0817 | -1.118 | 3 | 1 |
126,217 | 2.39204 | 1.28851 | 0.89595 | 5.4834 | 74.74 | -0.2383 | 0.0069 | 0.2452 | 1,304.3845 | 0.148152 | -435.268159 | -435.258948 | -435.258003 | -435.30343 | 32.492 | CCC1=C(CO)NN=N1 | CCc1nn[nH]c1CO | false | CCC1CCCC1CC | c1c[nH]nn1 | 127.147 | 31.6835 | -0.1406 | 3 | 2 |
19,450 | 5.78522 | 1.59434 | 1.58055 | 1.8236 | 68.08 | -0.2435 | -0.0151 | 0.2284 | 825.9121 | 0.106895 | -345.311567 | -345.30522 | -345.304276 | -345.341801 | 25.347 | C#CC1C2OC1C=C2 | C#CC1C2C=CC1O2 | false | CCC1C2CCC1C2 | C1=CC2CC1O2 | 106.124 | 30.124 | 0.573 | 1 | 0 |
131,189 | 3.6392 | 1.59467 | 1.2329 | 3.6711 | 68.45 | -0.2246 | -0.0173 | 0.2074 | 959.5191 | 0.102827 | -432.787216 | -432.780723 | -432.779779 | -432.818102 | 25.59 | OC1=C2C3CC3N2N=N1 | Oc1nnn2c1C1CC12 | false | CC1CCC2C3CC3C12 | c1nnn2c1C1CC12 | 123.115 | 28.0818 | 0.0257 | 4 | 1 |
125,840 | 3.20397 | 1.26274 | 0.91093 | 6.5098 | 66.75 | -0.2658 | -0.0456 | 0.2202 | 1,191.2459 | 0.100199 | -469.988783 | -469.980574 | -469.97963 | -470.022638 | 28.647 | CC1=NON=C1NC=O | Cc1nonc1NC=O | false | CCCC1CCCC1C | c1cnon1 | 127.103 | 28.7217 | -0.05368 | 4 | 1 |
16,935 | 3.57182 | 2.15089 | 1.91368 | 2.2925 | 66.37 | -0.2169 | -0.0141 | 0.2028 | 769.9213 | 0.145831 | -363.879261 | -363.873146 | -363.872201 | -363.909361 | 24.895 | O=C1CN2CCC1C2 | O=C1CN2CCC1C2 | true | CC1CC2CCC1C2 | O=C1CN2CCC1C2 | 111.144 | 29.554 | -0.109 | 2 | 0 |
106,295 | 3.44134 | 1.13289 | 1.04937 | 1.2797 | 85.84 | -0.2606 | 0.0751 | 0.3357 | 1,271.0964 | 0.206524 | -388.28896 | -388.279958 | -388.279014 | -388.322144 | 35.765 | CC12CC(CO)(C1)CC2 | CC12CCC(CO)(C1)C2 | false | CCC12CCC(C)(C1)C2 | C1CC2CC1C2 | 126.199 | 36.0938 | 1.559 | 1 | 1 |
24,090 | 3.71709 | 1.04068 | 0.92902 | 1.2715 | 71.6 | -0.2054 | 0.01 | 0.2154 | 1,244.1769 | 0.113025 | -416.788126 | -416.779994 | -416.77905 | -416.821842 | 29.738 | C#CCNC1=COC=N1 | C#CCNc1cocn1 | false | CCCCC1CCCC1 | c1cocn1 | 122.127 | 33.8257 | 0.7197 | 3 | 1 |
111,912 | 3.09268 | 1.15959 | 0.88703 | 2.3983 | 79.94 | -0.2243 | -0.0249 | 0.1995 | 1,338.4562 | 0.157097 | -423.04957 | -423.040142 | -423.039198 | -423.084511 | 33.918 | COC1C=C(C)CC1=O | COC1C=C(C)CC1=O | true | CCC1CC(C)CC1C | O=C1CC=CC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
71,688 | 2.73729 | 2.32625 | 1.69659 | 1.4954 | 69.44 | -0.2347 | 0.0699 | 0.3047 | 828.5641 | 0.138239 | -421.765354 | -421.759313 | -421.758369 | -421.795308 | 26.401 | OC12CC3C4C(OC14)C23 | OC12CC3C4C(OC41)C32 | false | CC12CC3C4C(CC41)C32 | C1C2C3OC4C2C1C34 | 124.139 | 28.6978 | -0.2356 | 2 | 1 |
115,393 | 3.12957 | 1.13712 | 1.02478 | 0.9072 | 75.43 | -0.2388 | 0.0887 | 0.3275 | 1,283.4495 | 0.182194 | -461.359937 | -461.350667 | -461.349723 | -461.393963 | 34.36 | COC1COC(C)CO1 | COC1COC(C)CO1 | true | CCC1CCC(C)CC1 | C1COCCO1 | 132.159 | 32.163 | 0.3942 | 3 | 0 |
74,358 | 4.6108 | 0.86094 | 0.79819 | 3.58 | 78.28 | -0.2564 | 0.0032 | 0.2596 | 1,470.5859 | 0.146786 | -439.095334 | -439.086321 | -439.085377 | -439.129982 | 32.002 | CC1=CC(OC=N)OC1 | CC1=CC(OC=N)OC1 | true | CCCC1CCC(C)C1 | C1=CCOC1 | 127.143 | 33.3657 | 0.91267 | 3 | 1 |
20,185 | 3.4395 | 2.61493 | 2.02348 | 0.632 | 66.55 | -0.2305 | 0.088 | 0.3186 | 727.4885 | 0.145787 | -363.817779 | -363.811874 | -363.81093 | -363.847441 | 24.264 | C1C2C3COCC1N23 | C1OCC2C3CC1N23 | false | C1CC2CC3C(C1)C23 | C1OCC2C3CC1N23 | 111.144 | 28.639 | -0.1583 | 2 | 0 |
40,459 | 3.9942 | 1.35211 | 1.25625 | 1.6201 | 78.61 | -0.2191 | 0.0757 | 0.2948 | 1,054.0262 | 0.160743 | -381.962708 | -381.955506 | -381.954561 | -381.994551 | 29.113 | C1CN1C12CC3C1N3C2 | C1CN1C12CC3C1N3C2 | true | C1CC1C12CC3C(C1)C32 | C1CN1C12CC3C1N3C2 | 122.171 | 33.203 | -0.4891 | 2 | 0 |
18,474 | 3.29936 | 1.62987 | 1.42522 | 1.7772 | 71.07 | -0.2292 | 0.0587 | 0.2879 | 974.6762 | 0.165685 | -365.010872 | -365.002765 | -365.00182 | -365.04322 | 30.758 | CCC1C2C(O)CN12 | CCC1C2C(O)CN12 | true | CCC1C2CC(C)C12 | C1CN2CC12 | 113.16 | 30.5798 | -0.1763 | 2 | 1 |
80,309 | 3.57355 | 1.14385 | 1.0987 | 1.2896 | 88.13 | -0.2137 | -0.0271 | 0.1865 | 1,178.5079 | 0.147419 | -364.76597 | -364.757764 | -364.75682 | -364.798469 | 32.088 | CC1C2C=C(CN12)C#C | C#CC1=CC2C(C)N2C1 | false | CCC1CC2C(C)C2C1 | C1=CC2CN2C1 | 119.167 | 36.872 | 0.6323 | 1 | 0 |
86,642 | 2.62719 | 1.37489 | 0.93543 | 2.3757 | 77.57 | -0.2321 | 0.0072 | 0.2393 | 1,242.0511 | 0.149181 | -435.305116 | -435.296491 | -435.295547 | -435.338816 | 31.639 | CC1CN(C=N)C(=N)O1 | CC1CN(C=N)C(=N)O1 | true | CCC1CC(C)CC1C | N=C1NCCO1 | 127.147 | 33.7634 | 0.24894 | 3 | 2 |
23,881 | 3.54769 | 1.41404 | 1.24023 | 3.5023 | 40.99 | -0.2799 | -0.0516 | 0.2283 | 922.4261 | 0.065931 | -566.03606 | -566.02789 | -566.026945 | -566.071016 | 26.997 | OCC(=O)C(F)(F)F | O=C(CO)C(F)(F)F | false | CCC(C)C(C)(C)C | 128.049 | 18.1478 | 0.1101 | 2 | 1 | |
40,868 | 4.04728 | 1.46087 | 1.3451 | 3.2252 | 74.36 | -0.2365 | 0.072 | 0.3085 | 992.6834 | 0.149293 | -401.865333 | -401.858412 | -401.857468 | -401.896869 | 27.547 | C1CC2(O1)C1C3CC2N13 | C1CC2(O1)C1CC3C2N31 | false | C1CC2(C1)C1CC3C1C32 | C1CC2(O1)C1CC3C2N31 | 123.155 | 31.12 | -0.0158 | 2 | 0 |
88,727 | 3.34564 | 1.09987 | 0.90584 | 2.3217 | 74.42 | -0.2432 | 0.0034 | 0.2465 | 1,257.1985 | 0.135221 | -417.960099 | -417.951533 | -417.950588 | -417.993937 | 31.816 | OC1CC1N1CC1C#N | N#CC1CN1C1CC1O | false | CCC1CC1C1CC1C | C1CC1N1CC1 | 124.143 | 30.5188 | -0.67262 | 3 | 1 |
21,522 | 3.56302 | 1.83655 | 1.2745 | 2.5225 | 63.54 | -0.2007 | 0.0355 | 0.2362 | 911.5074 | 0.121612 | -395.991304 | -395.983793 | -395.982849 | -396.022967 | 28.107 | NC1=C(CO)C=NN1 | Nc1[nH]ncc1CO | false | CCC1CCCC1C | c1cn[nH]c1 | 113.12 | 28.9229 | -0.5158 | 3 | 3 |
59,221 | 2.40509 | 1.47936 | 1.02273 | 2.073 | 79.5 | -0.2412 | -0.0231 | 0.2181 | 1,209.181 | 0.169796 | -403.126354 | -403.117317 | -403.116373 | -403.160144 | 33.978 | CC(C)C1N2CC2C1=O | CC(C)C1C(=O)C2CN21 | false | CC(C)C1C(C)C2CC21 | O=C1CN2CC12 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
52,320 | 5.43049 | 0.63113 | 0.59013 | 1.83 | 79.93 | -0.247 | -0.024 | 0.2231 | 1,845.0192 | 0.181967 | -424.241234 | -424.231545 | -424.230601 | -424.278191 | 33.506 | O=CCCC1CCOC1 | O=CCCC1CCOC1 | true | CCCCC1CCCC1 | C1CCOC1 | 128.171 | 34.224 | 1.002 | 2 | 0 |
55,972 | 3.52709 | 0.90695 | 0.79135 | 1.2149 | 73.84 | -0.2417 | -0.0272 | 0.2145 | 1,455.2395 | 0.144882 | -439.099735 | -439.090181 | -439.089237 | -439.135844 | 33.333 | CC(=O)CC1NCC1=O | CC(=O)CC1NCC1=O | true | CC(C)CC1CCC1C | O=C1CNC1 | 127.143 | 32.0957 | -0.4936 | 3 | 1 |
131,109 | 3.36198 | 1.14525 | 1.06732 | 4.0505 | 64.54 | -0.2856 | -0.0465 | 0.2391 | 1,120.5203 | 0.089392 | -452.734193 | -452.72639 | -452.725445 | -452.767616 | 27.503 | OC(C#N)C1=CC=NO1 | N#CC(O)c1ccno1 | false | CCC(C)C1CCCC1 | c1cnoc1 | 124.099 | 27.0758 | 0.23158 | 4 | 1 |
100,354 | 2.33312 | 1.09061 | 0.93271 | 3.8731 | 75.71 | -0.2685 | 0.0106 | 0.2791 | 1,359.4996 | 0.178887 | -461.386333 | -461.3754 | -461.374456 | -461.422325 | 38.937 | CCC(C)(CO)OC=O | CCC(C)(CO)OC=O | true | CCCC(C)(CC)CC | 132.159 | 32.9308 | 0.3204 | 3 | 1 | |
18,727 | 3.17403 | 2.15518 | 1.4549 | 1.4274 | 72.06 | -0.2035 | 0.0848 | 0.2883 | 902.6499 | 0.166753 | -365.027186 | -365.01974 | -365.018796 | -365.058699 | 28.943 | CN1CCOC2CC12 | CN1CCOC2CC21 | false | CC1CCCC2CC12 | C1COC2CC2N1 | 113.16 | 30.775 | 0.0893 | 2 | 0 |
3,804 | 8.07499 | 2.25881 | 1.7851 | 2.2981 | 48.03 | -0.265 | -0.0072 | 0.2578 | 654.3669 | 0.079374 | -376.564063 | -376.558121 | -376.557176 | -376.59415 | 20.191 | COC1=NC=NO1 | COc1ncno1 | false | CCC1CCCC1 | c1ncon1 | 100.077 | 20.85 | 0.0782 | 4 | 0 |
82,194 | 2.45714 | 1.80987 | 1.39268 | 2.0081 | 77.36 | -0.225 | 0.062 | 0.287 | 1,015.3047 | 0.171465 | -403.106332 | -403.098189 | -403.097245 | -403.138397 | 32.861 | CC12CN1C1CC1C2O | CC12CN1C1CC1C2O | true | CC1C2CC2C2CC12C | C1C2CC2N2CC12 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
120,258 | 2.93341 | 1.00876 | 0.87575 | 1.7717 | 81.95 | -0.2292 | 0.0627 | 0.2919 | 1,437.6216 | 0.193737 | -404.301998 | -404.292405 | -404.291461 | -404.336933 | 35.744 | CCCC1C(O)C2CN12 | CCCC1C(O)C2CN12 | true | CCCC1C(C)C2CC12 | C1CN2CC12 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
125,158 | 2.65958 | 1.54464 | 1.03275 | 1.3652 | 76.54 | -0.2331 | 0.0163 | 0.2495 | 1,140.4122 | 0.137221 | -417.9899 | -417.981654 | -417.980709 | -418.023541 | 30.027 | CC1=C2C(O)CN2N=C1 | Cc1cnn2c1C(O)C2 | false | CC1CCC2CC(C)C12 | c1cc2n(n1)CC2 | 124.143 | 31.9238 | 0.23852 | 3 | 1 |
15,956 | 3.13196 | 1.90424 | 1.37604 | 1.9337 | 70.61 | -0.2522 | 0.0177 | 0.2699 | 916.3969 | 0.129114 | -346.526687 | -346.51905 | -346.518106 | -346.558825 | 28.616 | C#CC1OCC11CC1 | C#CC1OCC12CC2 | false | CCC1CCC12CC2 | C1CC12COC2 | 108.14 | 30.24 | 0.7986 | 1 | 0 |
62,991 | 2.25911 | 1.61681 | 1.28025 | 3.9761 | 80.73 | -0.2308 | 0.0305 | 0.2613 | 1,092.0735 | 0.169616 | -403.145351 | -403.13633 | -403.135386 | -403.178868 | 34.325 | CC1(C)C2CC2N1C=O | CC1(C)C2CC2N1C=O | true | CCC1C2CC2C1(C)C | C1NC2CC12 | 125.171 | 33.877 | 0.6255 | 1 | 0 |
51,143 | 3.13222 | 1.24881 | 0.98506 | 3.611 | 72.81 | -0.2475 | -0.0264 | 0.2211 | 1,185.0353 | 0.122943 | -437.863542 | -437.855216 | -437.854272 | -437.897671 | 30.073 | N=COC12CC1CC2=O | N=COC12CC1CC2=O | true | CCCC12CC1CC2C | O=C1CC2CC12 | 125.127 | 30.3307 | 0.34157 | 3 | 1 |
130,261 | 3.43971 | 1.30138 | 0.94713 | 3.8023 | 77.31 | -0.2124 | -0.0275 | 0.1848 | 1,155.0681 | 0.101024 | -432.825223 | -432.816809 | -432.815865 | -432.857949 | 31.609 | NC1=NOC(C#C)=C1N | C#Cc1onc(N)c1N | false | CCC1CCC(C)C1C | c1cnoc1 | 123.115 | 33.2628 | -0.1797 | 4 | 2 |
123,824 | 3.49176 | 1.54754 | 1.11694 | 3.8048 | 70.17 | -0.2429 | -0.0342 | 0.2087 | 1,031.1397 | 0.127501 | -434.051064 | -434.044204 | -434.04326 | -434.082383 | 26.834 | C1CC2=C(CN1)N=NO2 | C1Cc2onnc2CN1 | false | C1CCC2CCCC2C1 | C1Cc2onnc2CN1 | 125.131 | 29.7087 | -0.2847 | 4 | 1 |
63,623 | 2.67412 | 1.11824 | 1.0639 | 1.8722 | 85.52 | -0.2485 | 0.0762 | 0.3247 | 1,315.8102 | 0.202919 | -388.26689 | -388.256709 | -388.255765 | -388.301812 | 38.705 | CC1(C)CC1C1(C)CO1 | CC1(C)CC1C1(C)CO1 | true | CC1(C)CC1C1(C)CC1 | C1CC1C1CO1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
106,487 | 2.69973 | 1.67384 | 1.28502 | 4.0579 | 67.33 | -0.2693 | 0.0025 | 0.2718 | 997.7169 | 0.137505 | -458.976719 | -458.969339 | -458.968395 | -459.008577 | 28.97 | OCC12CC(C1)OC2=O | O=C1OC2CC1(CO)C2 | false | CCC12CC(CC1C)C2 | O=C1OC2CC1C2 | 128.127 | 28.6328 | -0.3157 | 3 | 1 |
60,858 | 2.20901 | 1.31335 | 1.11164 | 3.2935 | 78.39 | -0.2393 | -0.0202 | 0.2191 | 1,225.2387 | 0.179782 | -424.226921 | -424.216872 | -424.215928 | -424.262696 | 36.782 | CC(C=O)C1(O)CCC1 | CC(C=O)C1(O)CCC1 | true | CCC(C)C1(C)CCC1 | C1CCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
98,734 | 3.77071 | 0.94144 | 0.82241 | 5.2369 | 75.45 | -0.2504 | -0.0386 | 0.2117 | 1,420.0979 | 0.145164 | -439.09943 | -439.089877 | -439.088933 | -439.134948 | 33.285 | CCC(=O)C1CN1C=O | CCC(=O)C1CN1C=O | true | CCC(C)C1CC1CC | C1CN1 | 127.143 | 31.856 | -0.1939 | 2 | 0 |
8,473 | 3.10371 | 2.04288 | 1.56867 | 3.6346 | 62.33 | -0.2359 | 0.007 | 0.2429 | 842.5592 | 0.117697 | -399.790177 | -399.782485 | -399.781541 | -399.821746 | 28.901 | CC12CC1(O)C(=O)N2 | CC12CC1(O)C(=O)N2 | true | CC1CC2(C)CC12C | O=C1NC2CC12 | 113.116 | 26.1145 | -0.9903 | 2 | 2 |
91,626 | 2.82258 | 1.67045 | 1.47299 | 1.9663 | 79.47 | -0.2522 | 0.0832 | 0.3355 | 1,000.1052 | 0.186004 | -387.090734 | -387.083645 | -387.082701 | -387.121774 | 30.133 | CC1CC2CC1C1OC21 | CC1CC2CC1C1OC21 | true | CC1CC2CC1C1CC21 | C1CC2CC1C1OC21 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
108,700 | 3.35525 | 1.52916 | 1.21631 | 1.946 | 79.32 | -0.2091 | -0.0418 | 0.1673 | 1,029.2922 | 0.147719 | -401.81822 | -401.810607 | -401.809663 | -401.85013 | 30.018 | OCC1=C2CN3C(C1)C23 | OCC1=C2CN3C(C1)C23 | true | CCC1CC2C3CC1C23 | C1=C2CN3C(C1)C23 | 123.155 | 33.0108 | -0.2546 | 2 | 1 |
14,787 | 7.81918 | 0.6445 | 0.62055 | 1.5179 | 66.81 | -0.2594 | -0.031 | 0.2284 | 1,733.3413 | 0.151052 | -422.068015 | -422.058418 | -422.057474 | -422.104194 | 32 | OCCOCCC=O | O=CCCOCCO | false | CCCCCCCC | 118.132 | 28.5858 | -0.4157 | 3 | 1 | |
83,594 | 2.24925 | 1.65971 | 1.28825 | 2.0185 | 75.29 | -0.2368 | -0.0293 | 0.2075 | 1,070.2731 | 0.157817 | -423.018884 | -423.009865 | -423.00892 | -423.0526 | 33.507 | CC12CCC1C(O)C2=O | CC12CCC1C(O)C2=O | true | CC1C(C)C2(C)CCC12 | O=C1CC2CCC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
12,211 | 4.0741 | 1.51221 | 1.18775 | 5.1139 | 70.04 | -0.2473 | -0.0199 | 0.2274 | 1,013.762 | 0.130528 | -379.946115 | -379.938002 | -379.937058 | -379.979003 | 28.486 | CC1CN(C=N)C1=O | CC1CN(C=N)C1=O | true | CCC1CC(C)C1C | O=C1CCN1 | 112.132 | 29.6607 | 0.07177 | 2 | 1 |
52,004 | 4.08976 | 0.65891 | 0.62574 | 2.205 | 64.84 | -0.2682 | -0.0455 | 0.2227 | 1,716.7798 | 0.107787 | -494.9404 | -494.930614 | -494.92967 | -494.979333 | 31.542 | O=CCOC(=O)CC=O | O=CCOC(=O)CC=O | true | CCCCC(C)CCC | 130.099 | 27.704 | -0.6825 | 4 | 0 | |
18,638 | 2.57887 | 2.04136 | 1.62742 | 0.1498 | 80.92 | -0.2559 | 0.0784 | 0.3342 | 953.4327 | 0.202054 | -313.077873 | -313.069676 | -313.068732 | -313.10996 | 32.088 | CC1C2CCC(C)C12 | CC1CCC2C(C)C12 | false | CC1CCC2C(C)C12 | C1CC2CC2C1 | 110.2 | 34.542 | 2.2984 | 0 | 0 |
83,051 | 2.57212 | 1.4641 | 1.21266 | 1.07 | 88.19 | -0.2224 | 0.0126 | 0.235 | 1,117.8764 | 0.158665 | -348.724142 | -348.715646 | -348.714701 | -348.756729 | 33.493 | CC1C2CC=CC12C#C | C#CC12C=CCC1C2C | false | CCC12CCCC1C2C | C1=CC2CC2C1 | 118.179 | 37.677 | 1.8318 | 0 | 0 |
24,190 | 4.00074 | 1.55754 | 1.35118 | 1.7543 | 82.73 | -0.1745 | 0.0509 | 0.2254 | 976.3054 | 0.152193 | -364.8001 | -364.793607 | -364.792663 | -364.831051 | 27.314 | C1C2CC1C1=C2NC=C1 | c1cc2c([nH]1)C1CC2C1 | false | C1CC2C3CC(C3)C2C1 | c1cc2c([nH]1)C1CC2C1 | 119.167 | 35.5087 | 1.9893 | 0 | 1 |
130,722 | 3.25625 | 1.24334 | 0.95937 | 2.4845 | 68.19 | -0.2279 | 0.0107 | 0.2386 | 1,159.1254 | 0.101572 | -432.866334 | -432.858256 | -432.857312 | -432.900027 | 29.023 | O=C1NN=CN1CC#C | C#CCn1cn[nH]c1=O | false | CCCC1CCCC1C | O=c1[nH]cn[nH]1 | 123.115 | 31.6807 | -0.7954 | 3 | 1 |
122,961 | 5.71543 | 0.45758 | 0.43997 | 1.3412 | 94.17 | -0.2604 | 0.0723 | 0.3327 | 2,634.506 | 0.249723 | -390.710234 | -390.698069 | -390.697125 | -390.748619 | 43.449 | CCCCCC(O)CC | CCCCCC(O)CC | true | CCCCCC(C)CC | 130.231 | 40.4398 | 2.3376 | 1 | 1 | |
78,801 | 2.2178 | 1.9265 | 1.66378 | 3.699 | 60.62 | -0.2515 | -0.0035 | 0.2479 | 878.2854 | 0.099774 | -473.769612 | -473.762093 | -473.761149 | -473.801391 | 28.704 | OC1C2C3N2C(=O)C13O | O=C1N2C3C(O)C1(O)C32 | false | CC1C2C3C(C)C1(C)C23 | O=C1C2CC3C2N13 | 127.099 | 25.3786 | -2.315 | 3 | 2 |
124,562 | 4.014 | 0.86448 | 0.8188 | 2.1088 | 84.45 | -0.2321 | 0.0257 | 0.2578 | 1,496.7282 | 0.183787 | -383.304088 | -383.294794 | -383.29385 | -383.339023 | 34.477 | CC(C)CC1=CNN=C1 | CC(C)Cc1cn[nH]c1 | false | CC(C)CC1CCCC1 | c1cn[nH]c1 | 124.187 | 37.1297 | 1.6082 | 1 | 1 |
98,943 | 3.35026 | 0.98975 | 0.83479 | 1.6838 | 65.69 | -0.2664 | -0.0786 | 0.1877 | 1,338.9352 | 0.099334 | -470.027568 | -470.018109 | -470.017165 | -470.063581 | 31.531 | NCC(=O)OC(=N)C#N | N#CC(=N)OC(=O)CN | false | CCC(C)CC(C)CC | 127.103 | 28.4861 | -1.01085 | 5 | 2 | |
52,764 | 2.13423 | 1.15288 | 0.98541 | 2.1419 | 81.78 | -0.2231 | 0.0427 | 0.2658 | 1,347.709 | 0.155764 | -422.984051 | -422.973505 | -422.972561 | -423.020326 | 37.621 | CC#CC1(C)C(O)C1O | CC#CC1(C)C(O)C1O | true | CCCC1(C)C(C)C1C | C1CC1 | 126.155 | 33.5706 | -0.2486 | 2 | 2 |
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