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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3,547 | 6.0735 | 2.96579 | 2.56656 | 3.4963 | 49.42 | -0.2327 | -0.0076 | 0.2251 | 528.1068 | 0.078607 | -343.1903 | -343.185401 | -343.184457 | -343.218829 | 19.009 | O=C1C2C3OC1C23 | O=C1C2OC3C1C23 | false | CC1C2CC3C1C23 | O=C1C2OC3C1C23 | 96.085 | 20.648 | -0.4175 | 2 | 0 |
21,285 | 6.99861 | 1.33355 | 1.13603 | 3.1055 | 63.8 | -0.227 | 0.0206 | 0.2477 | 1,032.6683 | 0.119843 | -396.010361 | -396.002437 | -396.001493 | -396.043517 | 27.362 | COC1=NNC(C)=N1 | COc1n[nH]c(C)n1 | false | CCC1CCC(C)C1 | c1nc[nH]n1 | 113.12 | 27.6717 | 0.12172 | 3 | 1 |
105,946 | 4.22015 | 1.25994 | 1.20471 | 1.4885 | 78.38 | -0.2384 | 0.0686 | 0.3071 | 1,089.8097 | 0.160569 | -385.80943 | -385.802095 | -385.801151 | -385.841335 | 29.521 | OCC12C3C1C1CC3C21 | OCC12C3C4CC3C1C42 | false | CCC12C3C4CC3C1C42 | C1C2C3C1C1C2C31 | 122.167 | 31.5858 | 0.4906 | 1 | 1 |
18,785 | 3.94007 | 2.34924 | 1.9398 | 3.462 | 60.56 | -0.2323 | -0.0317 | 0.2006 | 704.8496 | 0.108327 | -382.496435 | -382.490703 | -382.489759 | -382.52623 | 22.651 | O=C1C2CC3OC1C23 | O=C1C2CC3OC1C32 | false | CC1C2CC3CC1C32 | O=C1C2CC3OC1C32 | 110.112 | 25.265 | -0.0274 | 2 | 0 |
123,470 | 5.11629 | 0.98094 | 0.86959 | 2.0195 | 74.99 | -0.2393 | 0.0226 | 0.262 | 1,307.2541 | 0.137778 | -417.99912 | -417.991338 | -417.990393 | -418.033129 | 28.328 | C(C1CO1)N1C=CC=N1 | c1cnn(CC2CO2)c1 | false | C1CCC(CC2CC2)C1 | c1cnn(CC2CO2)c1 | 124.143 | 31.967 | 0.2819 | 3 | 0 |
28,303 | 5.36898 | 1.32645 | 1.06366 | 3.5045 | 69.87 | -0.1833 | 0.0312 | 0.2144 | 1,036.4899 | 0.104085 | -432.91364 | -432.906773 | -432.905829 | -432.94452 | 27.319 | OC1=CN2C=CNC2=N1 | Oc1cn2cc[nH]c2n1 | false | CC1CC2CCCC2C1 | c1cn2cc[nH]c2n1 | 123.115 | 31.2075 | 0.368 | 3 | 2 |
126,894 | 4.39768 | 1.08054 | 0.92744 | 0.6594 | 75.04 | -0.2615 | -0.119 | 0.1425 | 1,240.1863 | 0.110919 | -450.065541 | -450.057198 | -450.056254 | -450.099738 | 29.44 | CCN=C1ON=NC=N1 | CCN=c1ncnno1 | false | CCCC1CCCCC1 | N=c1ncnno1 | 126.119 | 28.197 | -0.6148 | 5 | 0 |
6,829 | 3.18864 | 1.70538 | 1.4738 | 4.0118 | 61.61 | -0.2467 | -0.0314 | 0.2153 | 901.7877 | 0.127241 | -420.857509 | -420.849005 | -420.848061 | -420.890734 | 30.118 | CC1(O)COC1C=O | CC1(O)COC1C=O | true | CCC1CCC1(C)C | C1COC1 | 116.116 | 26.4278 | -0.6649 | 3 | 1 |
93,675 | 2.06861 | 1.52757 | 1.21504 | 1.4659 | 87.18 | -0.2415 | 0.0681 | 0.3096 | 1,220.2962 | 0.228296 | -389.509786 | -389.499658 | -389.498714 | -389.544025 | 39.593 | CC1OCC(C)(C)C1C | CC1OCC(C)(C)C1C | true | CC1CCC(C)(C)C1C | C1CCOC1 | 128.215 | 38.359 | 2.0674 | 1 | 0 |
20,712 | 6.57329 | 1.64345 | 1.34836 | 3.0687 | 68.39 | -0.2426 | 0.0267 | 0.2693 | 900.1428 | 0.120931 | -358.839367 | -358.832389 | -358.831445 | -358.871333 | 24.801 | CC1=NN2CCC2=N1 | Cc1nc2n(n1)CC2 | false | CC1CC2CCC2C1 | c1nc2n(n1)CC2 | 109.132 | 28.463 | 0.14262 | 3 | 0 |
130,770 | 3.36727 | 1.67035 | 1.13907 | 7.0446 | 63.06 | -0.2347 | 0.0252 | 0.2599 | 984.8581 | 0.104311 | -470.023256 | -470.016463 | -470.015519 | -470.054692 | 25.472 | O=C1ON=C2NCCN12 | O=c1onc2n1CCN2 | false | CC1CCC2CCCC12 | O=c1onc2n1CCN2 | 127.103 | 29.2527 | -0.7382 | 5 | 1 |
118,905 | 3.31523 | 1.03109 | 0.98251 | 2.1877 | 75.85 | -0.2456 | 0.0269 | 0.2725 | 1,316.3759 | 0.169969 | -440.293144 | -440.283725 | -440.28278 | -440.327956 | 33.876 | COCC1(C)CN=CO1 | COCC1(C)CN=CO1 | true | CCCC1(C)CCCC1 | C1=NCCO1 | 129.159 | 34.725 | 0.45 | 3 | 0 |
84,631 | 2.63511 | 1.77776 | 1.48358 | 0.1173 | 86.49 | -0.2226 | 0.0084 | 0.231 | 1,004.4635 | 0.185893 | -349.973899 | -349.966555 | -349.965611 | -350.005081 | 31.021 | CC1C=CC2CC1C=C2 | CC1C=CC2C=CC1C2 | false | CC1CCC2CCC1C2 | C1=CC2C=CC(C1)C2 | 120.195 | 39.041 | 2.3846 | 0 | 0 |
98,033 | 6.30873 | 0.59653 | 0.56756 | 3.0337 | 76.26 | -0.276 | -0.0455 | 0.2305 | 1,898.2617 | 0.11017 | -457.72845 | -457.719054 | -457.718109 | -457.764836 | 31.114 | COC(=O)C#CC1CO1 | COC(=O)C#CC1CO1 | true | CCC(C)CCC1CC1 | C1CO1 | 126.111 | 29.532 | -0.4384 | 3 | 0 |
19,721 | 3.45703 | 2.5353 | 2.48572 | 0.6558 | 66.03 | -0.2249 | 0.0956 | 0.3205 | 686.6387 | 0.146204 | -363.826033 | -363.82059 | -363.819645 | -363.855147 | 23.605 | C1C2C3CC(CO3)N12 | C1OC2CC1N1CC21 | false | C1CC2CC1C1CC21 | C1OC2CC1N1CC21 | 111.144 | 28.639 | -0.1583 | 2 | 0 |
11,128 | 6.10596 | 0.94093 | 0.89494 | 3.1956 | 69.47 | -0.2454 | -0.0218 | 0.2236 | 1,277.6353 | 0.152567 | -384.931331 | -384.922736 | -384.921792 | -384.965227 | 30.522 | OCC1CC(C1)C=O | O=CC1CC(CO)C1 | false | CCC1CC(CC)C1 | C1CCC1 | 114.144 | 29.3638 | 0.2038 | 2 | 1 |
42,521 | 3.88466 | 1.05822 | 0.89595 | 1.9737 | 65.96 | -0.2975 | -0.0832 | 0.2143 | 1,195.0782 | 0.077063 | -431.664102 | -431.656098 | -431.655154 | -431.697586 | 27.718 | O=C1C(NC1C#N)C#N | N#CC1NC(C#N)C1=O | false | CCC1CC(CC)C1C | O=C1CNC1 | 121.099 | 26.9447 | -1.05694 | 4 | 1 |
978 | 3.80501 | 3.40231 | 1.80937 | 0.8686 | 52.74 | -0.1809 | 0.0344 | 0.2153 | 645.8036 | 0.090579 | -360.52561 | -360.519011 | -360.518067 | -360.555895 | 24.081 | NC1=C(O)C=CO1 | Nc1occc1O | false | CC1CCCC1C | c1ccoc1 | 99.089 | 24.7852 | 0.5674 | 3 | 2 |
85,892 | 1.81938 | 1.70303 | 1.14929 | 1.9877 | 78.85 | -0.2467 | -0.0286 | 0.2181 | 1,186.4111 | 0.178679 | -424.232641 | -424.222496 | -424.221552 | -424.267935 | 37.085 | CC1OC(C)(C)C1C=O | CC1OC(C)(C)C1C=O | true | CCC1C(C)CC1(C)C | C1COC1 | 128.171 | 34.18 | 0.9988 | 2 | 0 |
109,866 | 2.18121 | 1.43984 | 1.0203 | 1.7145 | 85.54 | -0.241 | 0.0844 | 0.3254 | 1,294.9534 | 0.203708 | -388.270986 | -388.260964 | -388.260019 | -388.305496 | 37.714 | CCC1C(C)C2OC12C | CCC1C(C)C2OC12C | true | CCC1C(C)C2CC12C | C1CC2OC12 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
65,906 | 2.9374 | 1.30361 | 1.11198 | 3.2162 | 70.04 | -0.2772 | -0.0922 | 0.1849 | 1,112.8132 | 0.122304 | -437.889885 | -437.880926 | -437.879982 | -437.924156 | 32.213 | OC1(CCC1)C(=O)C#N | N#CC(=O)C1(O)CCC1 | false | CCC(C)C1(C)CCC1 | C1CCC1 | 125.127 | 29.4208 | -0.00592 | 3 | 1 |
33,114 | 4.64496 | 0.79748 | 0.71349 | 2.939 | 71.57 | -0.2066 | 0.0288 | 0.2354 | 1,540.0233 | 0.136764 | -455.176715 | -455.16782 | -455.166876 | -455.211012 | 32.411 | NC1=NC(CCO)=CO1 | Nc1nc(CCO)co1 | false | CCCC1CCC(C)C1 | c1cocn1 | 128.131 | 31.7052 | -0.2084 | 4 | 2 |
129,912 | 3.37876 | 1.61798 | 1.09627 | 3.3951 | 73.43 | -0.1758 | 0.0329 | 0.2087 | 1,025.3506 | 0.116594 | -413.003137 | -412.995632 | -412.994688 | -413.034639 | 29.119 | NC1=CNC2=C1C=NN2 | Nc1c[nH]c2[nH]ncc12 | false | CC1CCC2CCCC12 | c1cc2cn[nH]c2[nH]1 | 122.131 | 34.8568 | 0.4732 | 2 | 3 |
128,200 | 2.52144 | 1.31949 | 0.88167 | 3.1707 | 84.77 | -0.1931 | 0.0463 | 0.2394 | 1,352.4054 | 0.171134 | -399.352736 | -399.342805 | -399.34186 | -399.387788 | 35.337 | CNC1=CC(C)=NN1C | CNc1cc(C)nn1C | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 125.175 | 37.4917 | 0.77022 | 3 | 1 |
56,012 | 3.91806 | 0.99584 | 0.91436 | 2.59 | 74.25 | -0.2516 | 0.0135 | 0.2651 | 1,316.5235 | 0.148583 | -439.145799 | -439.13712 | -439.136175 | -439.180213 | 31.926 | NC(=O)OC1CCC=C1 | NC(=O)OC1C=CCC1 | false | CC(C)CC1CCCC1 | C1=CCCC1 | 127.143 | 32.8304 | 0.8003 | 2 | 1 |
42,607 | 2.65422 | 2.16658 | 1.48293 | 5.8122 | 66.98 | -0.248 | -0.0254 | 0.2226 | 858.9988 | 0.10298 | -432.844362 | -432.837937 | -432.836993 | -432.875193 | 25.657 | N=C1NC2C3C2C(=O)N13 | N=C1NC2C3C(=O)N1C23 | false | CC1CC2C3C(C)C1C23 | N=C1NC2C3C(=O)N1C23 | 123.115 | 28.7744 | -1.26643 | 2 | 2 |
45,600 | 2.71795 | 1.53133 | 1.20379 | 4.2162 | 73.91 | -0.2667 | 0.0142 | 0.2809 | 1,077.1231 | 0.162433 | -423.077592 | -423.070065 | -423.069121 | -423.110128 | 29.18 | O=C1OC2CCCCC12 | O=C1OC2CCCCC12 | true | CC1CC2CCCCC12 | O=C1OC2CCCCC12 | 126.155 | 31.838 | 1.102 | 2 | 0 |
13,880 | 3.88415 | 1.41853 | 1.30836 | 1.5297 | 76.44 | -0.243 | 0.0162 | 0.2592 | 1,041.7139 | 0.177476 | -349.020635 | -349.012235 | -349.011291 | -349.053594 | 31.763 | CC(O)C1CCC=C1 | CC(O)C1C=CCC1 | false | CC(C)C1CCCC1 | C1=CCCC1 | 112.172 | 33.5448 | 1.3334 | 1 | 1 |
72,577 | 2.27982 | 1.57037 | 1.41677 | 2.2428 | 75.44 | -0.2415 | -0.025 | 0.2165 | 1,052.2109 | 0.156601 | -423.024464 | -423.015392 | -423.014448 | -423.058059 | 33.861 | CC12CC(=O)C1(C)CO2 | CC12CC(=O)C1(C)CO2 | true | CC1CC2(C)CCC12C | O=C1CC2OCC12 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
35,470 | 3.93275 | 1.15171 | 0.96945 | 1.9186 | 83.34 | -0.2405 | 0.006 | 0.2466 | 1,213.9266 | 0.148932 | -364.759157 | -364.75129 | -364.750346 | -364.79153 | 31.137 | C#CC1CC2NC2C=C1 | C#CC1C=CC2NC2C1 | false | CCC1CCC2CC2C1 | C1=CC2NC2CC1 | 119.167 | 36.7917 | 0.5361 | 1 | 1 |
20,523 | 5.09441 | 1.63806 | 1.24898 | 3.769 | 56.18 | -0.2676 | -0.0749 | 0.1927 | 888.4186 | 0.083389 | -414.671242 | -414.664332 | -414.663388 | -414.703196 | 23.767 | CC(=O)C1=NOC=N1 | CC(=O)c1ncon1 | false | CC(C)C1CCCC1 | c1ncon1 | 112.088 | 24.3025 | 0.2722 | 4 | 0 |
54,119 | 3.25664 | 1.30567 | 1.09611 | 13.871 | 75.63 | -0.1777 | -0.0174 | 0.1603 | 1,123.164 | 0.147395 | -439.017693 | -439.009064 | -439.00812 | -439.051521 | 32.036 | CC1(C2C[NH2+]C12)C([O-])=O | CC1(C(=O)[O-])C2C[NH2+]C21 | false | CC(C)C1(C)C2CCC21 | C1[NH2+]C2CC12 | 127.143 | 27.1844 | -2.682 | 2 | 1 |
23,264 | 2.98606 | 1.53247 | 1.09478 | 1.7647 | 76.16 | -0.2174 | -0.0366 | 0.1808 | 1,070.549 | 0.125602 | -434.029525 | -434.021751 | -434.020807 | -434.061411 | 30.858 | NC1=NC2CC2C1=NO | NC1=NC2CC2C1=NO | true | CCC1C(C)CC2CC21 | N=C1C=NC2CC12 | 125.131 | 32.7389 | -0.4241 | 4 | 2 |
28,230 | 4.73595 | 1.23749 | 0.99696 | 1.617 | 73.44 | -0.1682 | 0.0384 | 0.2065 | 1,142.853 | 0.12642 | -437.894214 | -437.886607 | -437.885663 | -437.926307 | 28.883 | NC1=CC2=C(CCO2)O1 | Nc1cc2c(o1)CCO2 | false | CC1CC2CCCC2C1 | c1cc2c(o1)CCO2 | 125.127 | 32.3194 | 0.7967 | 3 | 1 |
42,877 | 3.22945 | 1.46955 | 1.46651 | 4.7276 | 58.52 | -0.2678 | -0.0669 | 0.2009 | 913.1353 | 0.089523 | -493.722578 | -493.715918 | -493.714974 | -493.75391 | 25.221 | O=C1C2CC1OC(=O)O2 | O=C1OC2CC(O1)C2=O | false | CC1CC2CC(C1)C2C | O=C1OC2CC(O1)C2=O | 128.083 | 24.766 | -0.1368 | 4 | 0 |
129,602 | 2.53035 | 1.66576 | 1.00541 | 6.7733 | 68.35 | -0.2209 | -0.0374 | 0.1835 | 1,080.0875 | 0.102496 | -470.045273 | -470.037325 | -470.036381 | -470.077518 | 29.718 | NC1=C(C=O)C(O)=NN1 | Nc1[nH]nc(O)c1C=O | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 127.103 | 30.0524 | -0.49 | 4 | 3 |
67,886 | 2.8565 | 2.01263 | 1.36506 | 2.0216 | 72.1 | -0.2359 | 0.0056 | 0.2415 | 926.415 | 0.137335 | -421.770661 | -421.764091 | -421.763147 | -421.801134 | 28.037 | OC12C=CCC3C1OC23 | OC12C=CCC3C1OC32 | false | CC12CCCC3C1CC32 | C1=CC2C3OC2C3C1 | 124.139 | 30.8578 | 0.0746 | 2 | 1 |
83,044 | 2.05017 | 1.74141 | 1.3167 | 0.2612 | 90.36 | -0.2322 | 0.0313 | 0.2635 | 1,130.5187 | 0.207436 | -351.164026 | -351.155204 | -351.154259 | -351.196905 | 35.048 | CC1C2CC=CC(C)C12 | CC1C=CCC2C(C)C12 | false | CC1CCCC2C(C)C12 | C1=CCC2CC2C1 | 122.211 | 39.065 | 2.4645 | 0 | 0 |
37,732 | 3.30939 | 1.8895 | 1.4656 | 1.5505 | 82.17 | -0.2223 | 0.0851 | 0.3074 | 943.6274 | 0.174457 | -365.93476 | -365.928237 | -365.927293 | -365.965193 | 28.081 | C1C2C3C4CCCC13N24 | C1CC2C3C4CC3(C1)N24 | false | C1CC2C3C4CC3(C1)C24 | C1CC2C3C4CC3(C1)N24 | 121.183 | 34.104 | 0.9954 | 1 | 0 |
48,826 | 2.65187 | 1.60702 | 1.14205 | 2.2674 | 66.71 | -0.254 | -0.04 | 0.214 | 1,031.2991 | 0.111441 | -457.773974 | -457.766191 | -457.765247 | -457.806588 | 28.527 | O=CC12CC1OCC2=O | O=CC12CC1OCC2=O | true | CCC12CC1CCC2C | O=C1COC2CC12 | 126.111 | 27.861 | -0.4567 | 3 | 0 |
130,137 | 3.22242 | 1.47645 | 1.01622 | 6.143 | 69.56 | -0.2236 | -0.0521 | 0.1715 | 1,077.5758 | 0.104161 | -466.234212 | -466.226634 | -466.22569 | -466.266111 | 29.332 | NC1=NNC(=O)N=C1N | Nc1n[nH]c(=O)nc1N | false | CC1CCC(C)C(C)C1 | O=c1nccn[nH]1 | 127.107 | 31.4775 | -1.6707 | 5 | 3 |
14,338 | 4.45986 | 1.64877 | 1.41519 | 2.2169 | 73.08 | -0.2343 | 0.017 | 0.2513 | 932.4385 | 0.155139 | -347.804495 | -347.797357 | -347.796412 | -347.835864 | 27.399 | CC1=CC2OCC2C1 | CC1=CC2OCC2C1 | true | CC1CC2CCC2C1 | C1=CC2OCC2C1 | 110.156 | 31.604 | 1.3514 | 1 | 0 |
132,889 | 3.06089 | 1.33976 | 0.93188 | 3.601 | 61.72 | -0.2211 | -0.0508 | 0.1703 | 1,088.9067 | 0.077335 | -521.928256 | -521.921362 | -521.920418 | -521.95977 | 26.247 | FC1=CNC(=O)C(F)=C1 | O=c1[nH]cc(F)cc1F | false | CC1CCC(C)C(C)C1 | O=c1cccc[nH]1 | 131.081 | 26.9787 | 0.6531 | 1 | 1 |
87,892 | 4.11125 | 0.99512 | 0.89625 | 1.7756 | 85.48 | -0.2323 | 0.0304 | 0.2626 | 1,392.2932 | 0.181223 | -387.101951 | -387.09276 | -387.091816 | -387.135981 | 34.829 | CC1OC11CC=C(C)C1 | CC1=CCC2(C1)OC2C | false | CC1CCC2(C1)CC2C | C1=CCC2(C1)CO2 | 124.183 | 36.269 | 1.884 | 1 | 0 |
108,829 | 2.87644 | 1.19932 | 0.94963 | 1.8887 | 80.84 | -0.2294 | 0.017 | 0.2465 | 1,287.4044 | 0.171675 | -403.126571 | -403.117842 | -403.116898 | -403.159942 | 33.448 | CC1C=C(CO)C2NC12 | CC1C=C(CO)C2NC12 | true | CCC1CC(C)C2CC12 | C1=CC2NC2C1 | 125.171 | 35.0445 | -0.1048 | 2 | 2 |
99,366 | 5.90726 | 0.61838 | 0.58596 | 4.4601 | 70.67 | -0.2713 | 0.0001 | 0.2714 | 1,806.6376 | 0.134906 | -455.187548 | -455.177575 | -455.176631 | -455.224063 | 33.99 | OCC(=O)NCCC#N | N#CCCNC(=O)CO | false | CCCCCC(C)CC | 128.131 | 30.3255 | -0.99142 | 3 | 2 | |
126,696 | 3.19903 | 1.23891 | 0.96695 | 4.0924 | 71.51 | -0.2331 | -0.0549 | 0.1782 | 1,214.5569 | 0.134977 | -451.268442 | -451.259461 | -451.258517 | -451.303053 | 31.215 | CCN(C)C1=NON=N1 | CCN(C)c1nnon1 | false | CCC(C)C1CCCC1 | c1nnon1 | 128.135 | 31.037 | -0.0793 | 5 | 0 |
35,930 | 2.3785 | 1.51006 | 1.27948 | 2.1543 | 78.07 | -0.242 | 0.0126 | 0.2546 | 1,075.5134 | 0.148095 | -401.915953 | -401.907573 | -401.906629 | -401.949221 | 31.663 | C#CC1CCCN=CO1 | C#CC1CCCN=CO1 | true | CCC1CCCCCC1 | C1=NCCCCO1 | 123.155 | 36.299 | 0.8269 | 2 | 0 |
38,873 | 2.6465 | 2.07993 | 1.88874 | 1.4409 | 79.09 | -0.2342 | 0.0877 | 0.3219 | 879.3118 | 0.189163 | -387.100445 | -387.094548 | -387.093604 | -387.130194 | 27.14 | C1C2CC3OCC2CC13 | C1OC2CC3CC2CC13 | false | C1CC2CC3CC2CC13 | C1OC2CC3CC2CC13 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
91,037 | 2.15467 | 1.81105 | 1.53135 | 1.6373 | 77.84 | -0.223 | 0.0683 | 0.2912 | 1,007.7851 | 0.170853 | -403.076803 | -403.068568 | -403.067623 | -403.108894 | 33.21 | CC1CC2C3NC3C12O | CC1CC2C3NC3C12O | true | CC1CC2C3CC3C12C | C1CC2C1C1NC21 | 125.171 | 32.9325 | -0.2725 | 2 | 2 |
76,783 | 2.40875 | 1.57693 | 1.13258 | 1.2177 | 70.04 | -0.2485 | -0.039 | 0.2095 | 1,088.6194 | 0.134116 | -458.945422 | -458.936528 | -458.935583 | -458.979567 | 32.667 | OC1C(O)C2(CC2)C1=O | O=C1C(O)C(O)C12CC2 | false | CC1C(C)C2(CC2)C1C | O=C1CCC12CC2 | 128.127 | 28.6876 | -0.9289 | 3 | 2 |
89,201 | 2.53652 | 1.57335 | 1.22214 | 3.377 | 76.96 | -0.2331 | 0.0264 | 0.2595 | 1,098.7601 | 0.158893 | -419.185045 | -419.176371 | -419.175426 | -419.218039 | 33.142 | CC1NC2(C)C1OC2=N | CC1NC2(C)C(=N)OC12 | false | CC1CC2(C)C(C)CC12 | N=C1OC2CNC12 | 126.159 | 33.6024 | 0.11287 | 3 | 2 |
29,274 | 5.68265 | 0.93218 | 0.84968 | 2.2031 | 78.04 | -0.2168 | 0.0057 | 0.2225 | 1,365.5006 | 0.135805 | -421.835479 | -421.827255 | -421.826311 | -421.868887 | 30.1 | CC1=COC(=C1)C1CO1 | Cc1coc(C2CO2)c1 | false | CC1CCC(C2CC2)C1 | c1coc(C2CO2)c1 | 124.139 | 32.138 | 1.65932 | 2 | 0 |
51,306 | 3.18334 | 1.25992 | 0.90777 | 2.2775 | 71.16 | -0.2384 | -0.0328 | 0.2056 | 1,196.9791 | 0.114358 | -454.026675 | -454.018745 | -454.017801 | -454.059613 | 28.845 | O=CNC1=CCNC1=O | O=CNC1=CCNC1=O | true | CCCC1CCCC1C | O=C1C=CCN1 | 126.115 | 30.2924 | -1.2539 | 2 | 2 |
88,909 | 6.00978 | 0.55178 | 0.52962 | 5.0817 | 81.06 | -0.2602 | -0.0547 | 0.2056 | 1,994.2355 | 0.133227 | -421.78181 | -421.772007 | -421.771063 | -421.819038 | 33.577 | OC1CC1CC#CC=O | O=CC#CCC1CC1O | false | CCCCCC1CC1C | C1CC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
129,449 | 4.51972 | 1.04497 | 0.85015 | 4.7068 | 70.12 | -0.2182 | -0.0069 | 0.2113 | 1,274.6591 | 0.114614 | -450.183136 | -450.174399 | -450.173454 | -450.216899 | 31.567 | NC(=O)C1=NNC(N)=C1 | NC(=O)c1cc(N)[nH]n1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]c1 | 126.119 | 31.518 | -0.9092 | 3 | 3 |
1,626 | 4.17995 | 1.883 | 1.39482 | 2.2998 | 61.24 | -0.2706 | -0.0384 | 0.2321 | 879.1915 | 0.145817 | -346.869712 | -346.861372 | -346.860428 | -346.902289 | 29.878 | CC(C)C(O)C=O | CC(C)C(O)C=O | true | CCC(C)C(C)C | 102.133 | 26.9088 | 0.2022 | 2 | 1 | |
55,456 | 3.30787 | 1.16396 | 0.91617 | 1.5683 | 71.95 | -0.2473 | -0.0175 | 0.2298 | 1,268.7634 | 0.158792 | -460.18513 | -460.176364 | -460.17542 | -460.219962 | 32.163 | CC(=O)C1CCOCO1 | CC(=O)C1CCOCO1 | true | CC(C)C1CCCCC1 | C1COCOC1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
22,888 | 2.21343 | 1.60855 | 0.97041 | 1.4821 | 79.74 | -0.224 | -0.0294 | 0.1946 | 1,197.1031 | 0.146727 | -439.063224 | -439.054119 | -439.053175 | -439.097375 | 33.906 | CC1=CCC(O)C1=NO | CC1=CCC(O)C1=NO | true | CCC1C(C)CCC1C | N=C1C=CCC1 | 127.143 | 33.6023 | 0.5275 | 3 | 2 |
128,546 | 3.04323 | 1.28796 | 0.91546 | 2.723 | 67.17 | -0.2124 | -0.0246 | 0.1878 | 1,230.803 | 0.11024 | -491.029902 | -491.020921 | -491.019977 | -491.064832 | 30.449 | COC1=C(OC)N=NO1 | COc1nnoc1OC | false | CCC1CCCC1CC | c1conn1 | 130.103 | 27.402 | 0.0868 | 5 | 0 |
65,642 | 2.91239 | 1.37765 | 1.27523 | 2.1513 | 72.53 | -0.2349 | -0.0337 | 0.2012 | 1,064.187 | 0.14629 | -439.041478 | -439.033026 | -439.032082 | -439.074794 | 31.453 | CC1(NC2COC12)C=O | CC1(C=O)NC2COC21 | false | CCC1(C)CC2CCC21 | C1OC2CNC12 | 127.143 | 31.1327 | -0.6854 | 3 | 1 |
12,918 | 3.00019 | 1.68279 | 1.37449 | 2.283 | 71.08 | -0.228 | 0.0628 | 0.2908 | 986.9694 | 0.1654 | -365.011525 | -365.003223 | -365.002279 | -365.04414 | 31.214 | CC12CCN1C2CO | CC12CCN1C2CO | true | CCC1C2CCC12C | C1CN2CC12 | 113.16 | 30.6018 | -0.1747 | 2 | 1 |
25,161 | 3.17839 | 1.24846 | 0.97547 | 4.5482 | 67.62 | -0.2124 | 0.0127 | 0.2251 | 1,144.9662 | 0.102437 | -432.929823 | -432.921914 | -432.92097 | -432.963249 | 28.467 | O=C1NC=CN1CC#N | N#CCn1cc[nH]c1=O | false | CCCC1CCCC1C | O=c1[nH]cc[nH]1 | 123.115 | 30.6657 | -0.30002 | 3 | 1 |
50,518 | 2.12418 | 1.75272 | 1.1585 | 2.2009 | 75.76 | -0.2383 | -0.0258 | 0.2125 | 1,105.1669 | 0.158406 | -423.007346 | -422.9988 | -422.997856 | -423.041363 | 31.369 | O=CC1CCC11CCO1 | O=CC1CCC12CCO2 | false | CCC1CCC12CCC2 | C1CC2(C1)CCO2 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
98,584 | 2.94196 | 1.01249 | 0.97141 | 3.0807 | 74.19 | -0.2515 | -0.0362 | 0.2153 | 1,318.5345 | 0.157117 | -460.166192 | -460.156631 | -460.155687 | -460.200765 | 35.206 | CC1C(O)C1C(=O)CO | CC1C(O)C1C(=O)CO | true | CCC(C)C1C(C)C1C | C1CC1 | 130.143 | 30.7536 | -0.8254 | 3 | 2 |
86,333 | 2.27329 | 1.63165 | 1.18411 | 4.923 | 67.59 | -0.2564 | 0.0167 | 0.2731 | 1,072.502 | 0.14869 | -476.243243 | -476.234831 | -476.233887 | -476.276548 | 32.159 | [NH3+]C1CC(O)C1C([O-])=O | [NH3+]C1CC(O)C1C(=O)[O-] | false | CC(C)C1C(C)CC1C | C1CCC1 | 131.131 | 25.7969 | -3.2724 | 3 | 2 |
35,364 | 3.87362 | 1.4054 | 1.255 | 2.1176 | 76.37 | -0.2309 | 0.0527 | 0.2836 | 1,016.829 | 0.136782 | -384.617577 | -384.610492 | -384.609547 | -384.649012 | 28.726 | C#CC1CC2C3OC1C23 | C#CC1CC2C3OC1C23 | true | CCC1CC2C3CC1C23 | C1CC2C3OC1C23 | 120.151 | 32.581 | 0.6529 | 1 | 0 |
2,539 | 3.02762 | 2.44384 | 1.58808 | 4.1035 | 54.35 | -0.2851 | 0.0123 | 0.2974 | 789.0501 | 0.112033 | -361.704536 | -361.696577 | -361.695633 | -361.736878 | 26.979 | COC(CO)C#N | COC(C#N)CO | false | CCC(CC)CC | 101.105 | 23.4958 | -0.48272 | 3 | 1 | |
98,066 | 3.04582 | 1.09457 | 0.96676 | 2.2587 | 60.18 | -0.2525 | -0.0835 | 0.1689 | 1,237.4088 | 0.098131 | -511.020856 | -511.011046 | -511.010102 | -511.057119 | 32.424 | COC(=O)C(=O)C(N)=O | COC(=O)C(=O)C(N)=O | true | CCC(C)C(C)C(C)C | 131.087 | 26.2174 | -1.7862 | 4 | 1 | |
104,485 | 2.68907 | 1.61032 | 1.18292 | 2.5806 | 69.11 | -0.2311 | -0.0347 | 0.1964 | 1,048.5165 | 0.133421 | -458.877947 | -458.869533 | -458.868589 | -458.911174 | 30.973 | COC1(C=O)C2CC1O2 | COC1(C=O)C2CC1O2 | true | CCC1(CC)C2CC1C2 | C1C2CC1O2 | 128.127 | 29.082 | -0.2584 | 3 | 0 |
53,584 | 3.45615 | 0.83705 | 0.78267 | 1.5784 | 91.78 | -0.2196 | 0.0478 | 0.2674 | 1,602.918 | 0.190869 | -367.164472 | -367.153445 | -367.152501 | -367.201859 | 39.229 | CC#CCN1CC1(C)C | CC#CCN1CC1(C)C | true | CCCCC1CC1(C)C | C1CN1 | 123.199 | 39.102 | 1.1039 | 1 | 0 |
86,049 | 3.08579 | 1.05179 | 0.97721 | 3.5554 | 80.66 | -0.2171 | 0.0282 | 0.2453 | 1,325.9988 | 0.181354 | -420.41019 | -420.400402 | -420.399458 | -420.44489 | 36.03 | CN1CC(C)(C1)NC=O | CN1CC(C)(NC=O)C1 | false | CCCC1(C)CC(C)C1 | C1CNC1 | 128.175 | 35.1017 | -0.5635 | 2 | 1 |
107,260 | 2.45641 | 1.80023 | 1.26213 | 4.1006 | 71.18 | -0.225 | 0.0526 | 0.2776 | 1,019.2542 | 0.14678 | -438.981404 | -438.973283 | -438.972339 | -439.013611 | 32.424 | OCC12CN1C1CC21O | OCC12CN1C1CC12O | false | CCC12CC1C1CC12C | C1C2C1N1CC21 | 127.143 | 29.8776 | -1.4499 | 3 | 2 |
84,639 | 2.42227 | 1.8327 | 1.26678 | 2.0948 | 73.68 | -0.2313 | -0.036 | 0.1953 | 1,010.9788 | 0.136776 | -418.003308 | -417.995458 | -417.994514 | -418.036213 | 29.638 | CC1N=CN2CC2C1=O | CC1N=CN2CC2C1=O | true | CC1CCC2CC2C1C | O=C1CN=CN2CC12 | 124.143 | 33.455 | -0.3299 | 3 | 0 |
2,545 | 3.09652 | 2.08544 | 1.4242 | 3.7788 | 65.74 | -0.2384 | 0.0333 | 0.2717 | 911.9146 | 0.159134 | -327.010419 | -327.001811 | -327.000866 | -327.044137 | 29.767 | CCN(CC)C=O | CCN(C=O)CC | false | CCC(CC)CC | 101.149 | 28.985 | 0.4846 | 1 | 0 | |
28,934 | 3.02047 | 1.47986 | 1.0502 | 3.2756 | 73.73 | -0.1977 | 0.0419 | 0.2396 | 1,115.2039 | 0.137461 | -418.019013 | -418.011014 | -418.01007 | -418.052019 | 30.163 | OC1=CN=CN1C1CC1 | Oc1cncn1C1CC1 | false | CC1CCCC1C1CC1 | c1cn(C2CC2)cn1 | 124.143 | 32.1628 | 0.9236 | 3 | 1 |
14,829 | 2.50376 | 2.23275 | 1.20708 | 3.6015 | 71.04 | -0.2478 | -0.0227 | 0.2252 | 974.1869 | 0.130314 | -379.935882 | -379.927813 | -379.926868 | -379.968747 | 28.321 | CN=C1CCN1C=O | CN=C1CCN1C=O | true | CCC1CCC1CC | N=C1CCN1 | 112.132 | 30.746 | -0.1232 | 2 | 0 |
57,287 | 3.46015 | 0.69195 | 0.68655 | 0.2415 | 97.44 | -0.2259 | 0.057 | 0.2828 | 1,841.3947 | 0.203281 | -351.129697 | -351.118847 | -351.117903 | -351.167774 | 39.892 | CC(C)(C)C#CC1CC1 | CC(C)(C)C#CC1CC1 | true | CC(C)(C)CCC1CC1 | C1CC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
100,596 | 3.32309 | 0.84358 | 0.73658 | 5.077 | 77.96 | -0.2437 | -0.0171 | 0.2266 | 1,579.674 | 0.167794 | -440.32368 | -440.312805 | -440.311861 | -440.361594 | 36.708 | CCN(C)C(=O)CC=O | CCN(C)C(=O)CC=O | true | CCCC(C)C(C)CC | 129.159 | 33.992 | 0.0537 | 2 | 0 | |
106,369 | 2.73676 | 1.39813 | 1.15332 | 2.3981 | 78.21 | -0.2449 | 0.0832 | 0.3281 | 1,157.0267 | 0.183248 | -424.210318 | -424.201883 | -424.200939 | -424.243054 | 33.551 | CC1OC2(CO)CC1C2 | CC1OC2(CO)CC1C2 | true | CCC12CC(C)C(C1)C2 | C1OC2CC1C2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
44,942 | 2.64562 | 1.77402 | 1.59618 | 2.0015 | 71.25 | -0.2643 | 0.0223 | 0.2866 | 928.2038 | 0.151902 | -439.118739 | -439.112007 | -439.111063 | -439.14967 | 27.639 | N=C1OC2CC1CCO2 | N=C1OC2CC1CCO2 | true | CC1CC2CCCC1C2 | N=C1OC2CC1CCO2 | 127.143 | 31.2757 | 0.74657 | 3 | 1 |
34,552 | 4.39382 | 1.30517 | 1.19787 | 4.5243 | 72.92 | -0.2546 | -0.0582 | 0.1964 | 1,001.4879 | 0.102535 | -399.515678 | -399.509306 | -399.508362 | -399.546509 | 25.403 | N#CC1=CC2OC3C2C13 | N#CC1=CC2OC3C1C23 | false | CCC1CC2CC3C1C23 | C1=CC2C3OC1C23 | 119.123 | 29.337 | 0.46338 | 2 | 0 |
64,508 | 3.53113 | 1.21378 | 1.09253 | 2.6986 | 74.84 | -0.2394 | 0.0718 | 0.3113 | 1,158.7611 | 0.158238 | -422.949699 | -422.94132 | -422.940376 | -422.983294 | 31.671 | CC1(C2CO2)C2COC12 | CC1(C2CO2)C2COC21 | false | CC1(C2CC2)C2CCC21 | C1OC1C1C2COC21 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
17,146 | 4.25572 | 2.00874 | 1.63524 | 1.9701 | 68.46 | -0.2371 | 0.0112 | 0.2483 | 787.0932 | 0.106238 | -345.27049 | -345.264196 | -345.263252 | -345.300706 | 25.12 | C#CC12OC3C1CC23 | C#CC12OC3C1CC32 | false | CCC12CC3C1CC32 | C1C2C3OC2C13 | 106.124 | 28.034 | 0.4069 | 1 | 0 |
30,558 | 6.21893 | 0.79828 | 0.7302 | 2.4496 | 77.47 | -0.2167 | 0.0072 | 0.2239 | 1,531.9457 | 0.123544 | -437.900142 | -437.891739 | -437.890794 | -437.934367 | 29.943 | CN=COC1=CC=CO1 | CN=COc1ccco1 | false | CCCCC1CCCC1 | c1ccoc1 | 125.127 | 33.752 | 1.3165 | 3 | 0 |
70,828 | 2.28056 | 1.71606 | 1.50959 | 2.4865 | 75.84 | -0.2215 | 0.0685 | 0.29 | 1,018.5105 | 0.156336 | -422.952856 | -422.943975 | -422.94303 | -422.985586 | 34.367 | CC12OC3(C)C1CC23O | CC12OC3(C)C1CC23O | true | CC12CC3(C)C1CC23C | C1C2C3OC2C13 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
55,441 | 3.39357 | 1.10413 | 0.96113 | 2.4636 | 77.98 | -0.2354 | -0.0205 | 0.2149 | 1,276.0435 | 0.158756 | -423.047671 | -423.038822 | -423.037878 | -423.082029 | 32.435 | CC(=O)C1COCC=C1 | CC(=O)C1C=CCOC1 | false | CC(C)C1CCCCC1 | C1=CCOCC1 | 126.155 | 34.13 | 0.778 | 2 | 0 |
99,440 | 3.26291 | 0.75737 | 0.62975 | 5.4917 | 82.89 | -0.2889 | -0.0573 | 0.2315 | 1,672.6615 | 0.097784 | -399.472234 | -399.462669 | -399.461724 | -399.507509 | 32.755 | COC(C#C)C#CC#N | C#CC(C#CC#N)OC | false | CCCCC(CC)CC | 119.123 | 33.019 | 0.16158 | 2 | 0 | |
37,479 | 2.75103 | 1.6556 | 1.3595 | 1.6813 | 80.4 | -0.2478 | 0.0836 | 0.3315 | 1,034.9831 | 0.185731 | -387.068452 | -387.061122 | -387.060178 | -387.100115 | 30.093 | C1CCC2C3OC3C2C1 | C1CCC2C(C1)C1OC21 | false | C1CCC2C(C1)C1CC21 | C1CCC2C(C1)C1OC21 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
54,756 | 2.70648 | 1.33403 | 1.12796 | 2.0996 | 76.33 | -0.2333 | -0.0244 | 0.2089 | 1,163.5909 | 0.156471 | -422.982732 | -422.973689 | -422.972745 | -423.017006 | 33.591 | CC(=O)C1C2CC1(C)O2 | CC(=O)C1C2CC1(C)O2 | true | CC(C)C1C2CC1(C)C2 | C1C2CC1O2 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
86,761 | 3.00431 | 1.21799 | 1.0054 | 5.5174 | 70.91 | -0.2479 | 0.0078 | 0.2557 | 1,170.2421 | 0.125787 | -434.096706 | -434.088273 | -434.087329 | -434.129879 | 31.602 | NC1=NC(CC1O)C#N | N#CC1CC(O)C(N)=N1 | false | CCC1CC(C)C(C)C1 | C1=NCCC1 | 125.131 | 31.6472 | -0.99962 | 4 | 2 |
121,744 | 5.20179 | 0.58672 | 0.56922 | 1.9079 | 80.47 | -0.2231 | 0.0173 | 0.2405 | 2,067.3153 | 0.192335 | -441.515099 | -441.503957 | -441.503013 | -441.553125 | 38.137 | CCCOC(=O)CNC | CCCOC(=O)CNC | true | CCCCC(C)CCC | 131.175 | 35.1767 | 0.159 | 3 | 1 | |
59,750 | 2.55256 | 1.381 | 1.09822 | 2.7189 | 68.69 | -0.2681 | 0.014 | 0.2821 | 1,144.1763 | 0.147314 | -476.233926 | -476.225003 | -476.224059 | -476.26801 | 32.53 | CC(O)C1OCOC1=N | CC(O)C1OCOC1=N | true | CC(C)C1CCCC1C | N=C1COCO1 | 131.131 | 30.2325 | -0.28263 | 4 | 2 |
8,558 | 2.84354 | 2.78692 | 1.74437 | 0.8336 | 63.91 | -0.215 | 0.067 | 0.282 | 777.2126 | 0.129496 | -383.671457 | -383.664404 | -383.66346 | -383.702143 | 27.87 | CC12OC3CC1(O)C23 | CC12OC3CC1(O)C32 | false | CC12CC3CC1(C)C32 | C1C2OC3C1C23 | 112.128 | 26.3348 | -0.0915 | 2 | 1 |
125,745 | 3.42482 | 1.28781 | 0.94224 | 5.6622 | 74.21 | -0.2383 | -0.0534 | 0.1849 | 1,164.4671 | 0.101107 | -432.877867 | -432.86951 | -432.868566 | -432.910861 | 30.18 | CC1=NOC(C#N)=C1N | Cc1noc(C#N)c1N | false | CCC1CCC(C)C1C | c1cnoc1 | 123.115 | 30.3674 | 0.4369 | 4 | 1 |
108,021 | 3.77904 | 1.36964 | 1.25906 | 0.0668 | 84.2 | -0.2152 | 0.0892 | 0.3045 | 1,096.3299 | 0.184164 | -349.91834 | -349.910811 | -349.909867 | -349.950191 | 31.111 | CCC12CC3C4C3C1C24 | CCC12CC3C4C3C1C42 | false | CCC12CC3C4C3C1C42 | C1C2C3C2C2C1C32 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
88,086 | 3.21633 | 1.29059 | 1.20119 | 1.6052 | 82.86 | -0.2197 | 0.0784 | 0.2981 | 1,150.1888 | 0.184471 | -383.225769 | -383.217651 | -383.216707 | -383.25811 | 32.443 | CN1CC11CCC2NC12 | CN1CC12CCC1NC12 | false | CC1CC12CCC1CC12 | C1CC2(CN2)C2NC12 | 124.187 | 35.3067 | -0.1952 | 2 | 1 |
27,810 | 2.09173 | 1.94116 | 1.01308 | 2.9463 | 63.93 | -0.2828 | -0.0666 | 0.2162 | 1,079.8973 | 0.08876 | -489.967253 | -489.959489 | -489.958545 | -490.000084 | 27.82 | CC1=NC(=O)OC(O)=N1 | Cc1nc(O)oc(=O)n1 | false | CC1CC(C)CC(C)C1 | O=c1ncnco1 | 128.087 | 26.9698 | -0.55618 | 5 | 1 |
87,603 | 3.35916 | 1.3372 | 1.22871 | 2.8632 | 74.21 | -0.2336 | 0.0024 | 0.236 | 1,057.1288 | 0.13585 | -421.786117 | -421.778576 | -421.777632 | -421.817962 | 29.939 | OC1CC11C=CC2OC12 | OC1CC12C=CC1OC12 | false | CC1CC12CCC1CC12 | C1=CC2(CC2)C2OC12 | 124.139 | 30.8578 | 0.0746 | 2 | 1 |
19,151 | 3.16094 | 1.57118 | 1.26326 | 2.9037 | 74.68 | -0.2361 | 0.0683 | 0.3044 | 1,047.5082 | 0.178078 | -345.127113 | -345.118794 | -345.11785 | -345.159844 | 31.681 | CCC1(CN1)C1CN1 | CCC1(C2CN2)CN1 | false | CCC1(C2CC2)CC1 | C1NC1C1CN1 | 112.176 | 32.8154 | -0.2898 | 2 | 2 |
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