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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
44,699 | 3.45536 | 1.3624 | 1.16271 | 3.0793 | 66.81 | -0.2558 | 0.0059 | 0.2617 | 1,037.1811 | 0.114858 | -453.987446 | -453.980359 | -453.979415 | -454.01944 | 27.097 | N=C1OC2CC(=O)NC12 | N=C1OC2CC(=O)NC12 | true | CC1CC2CC(C)C2C1 | N=C1OC2CC(=O)NC12 | 126.115 | 29.1474 | -0.74903 | 3 | 2 |
95,974 | 2.61632 | 1.21077 | 1.07828 | 2.591 | 84.94 | -0.2384 | -0.008 | 0.2304 | 1,277.6121 | 0.205503 | -388.335429 | -388.325457 | -388.324513 | -388.371109 | 36.563 | CC1CCCC1C(C)=O | CC(=O)C1CCCC1C | false | CC(C)C1CCCC1C | C1CCCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
130,491 | 4.07546 | 1.84821 | 1.27156 | 2.0303 | 65.27 | -0.2865 | -0.1183 | 0.1682 | 856.9746 | 0.069083 | -447.713773 | -447.708229 | -447.707285 | -447.743729 | 21.322 | O1C=NC2=NC=NC2=N1 | c1nc2nconc-2n1 | false | C1CCC2CCCC2C1 | c1nc2nconc-2n1 | 122.087 | 26.51 | -0.0356 | 5 | 0 |
52,034 | 2.72438 | 0.90036 | 0.71627 | 5.0708 | 70.49 | -0.2652 | -0.0444 | 0.2208 | 1,492.719 | 0.108171 | -457.747544 | -457.737787 | -457.736843 | -457.78416 | 32.576 | O=COCC(C=O)C#C | C#CC(C=O)COC=O | false | CCCCC(CC)CC | 126.111 | 30.403 | -0.3923 | 3 | 0 | |
112,563 | 2.53302 | 1.20566 | 1.07189 | 2.4282 | 82.23 | -0.2409 | 0.0751 | 0.316 | 1,295.0224 | 0.203379 | -425.413471 | -425.403076 | -425.402132 | -425.448241 | 39.105 | COC1CC(C)(C)C1O | COC1CC(C)(C)C1O | true | CCC1CC(C)(C)C1C | C1CCC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
118,693 | 2.21873 | 1.08615 | 0.99134 | 1.6484 | 83.46 | -0.2423 | 0.0733 | 0.3156 | 1,406.779 | 0.202485 | -425.39997 | -425.388777 | -425.387833 | -425.436264 | 40.163 | COCC1(C)C(C)C1O | COCC1(C)C(C)C1O | true | CCCC1(C)C(C)C1C | C1CC1 | 130.187 | 35.1538 | 0.6497 | 2 | 1 |
68,015 | 2.92132 | 1.57588 | 1.2266 | 3.6279 | 72.16 | -0.2492 | 0.0149 | 0.2641 | 1,042.2753 | 0.147901 | -439.107576 | -439.099594 | -439.09865 | -439.139354 | 32.236 | CC12CC(O)(C1)C(=O)N2 | CC12CC(O)(C1)C(=O)N2 | true | CC1CC2(C)CC1(C)C2 | O=C1NC2CC1C2 | 127.143 | 30.7315 | -0.6002 | 2 | 2 |
32,992 | 4.78949 | 0.90182 | 0.81533 | 0.9747 | 79.55 | -0.2654 | -0.0467 | 0.2187 | 1,438.3128 | 0.149751 | -398.191842 | -398.183441 | -398.182496 | -398.226221 | 29.903 | CCCC1=NC=NC=N1 | CCCc1ncncn1 | false | CCCC1CCCCC1 | c1ncncn1 | 123.159 | 33.822 | 0.8241 | 3 | 0 |
123,703 | 4.18045 | 1.65549 | 1.29488 | 4.8778 | 64.14 | -0.2314 | -0.0458 | 0.1855 | 897.6785 | 0.090332 | -452.679213 | -452.673123 | -452.672179 | -452.709568 | 24.238 | C1C2OC3=C(ON=N3)C12 | C1C2Oc3nnoc3C12 | false | C1CC2CC3CC3C2C1 | C1C2Oc3nnoc3C12 | 124.099 | 26.072 | 0.3179 | 4 | 0 |
70,107 | 2.38886 | 1.64022 | 1.24073 | 4.1714 | 80.47 | -0.2493 | -0.0037 | 0.2455 | 1,062.9259 | 0.148461 | -364.829733 | -364.821696 | -364.820752 | -364.862132 | 31.19 | CC12CC1C=CC2C#N | CC12CC1C=CC2C#N | true | CCC1CCC2CC12C | C1=CC2CC2C1 | 119.167 | 34.457 | 1.72218 | 1 | 0 |
47,505 | 2.7929 | 1.39317 | 1.05265 | 2.6688 | 71.69 | -0.2364 | -0.0194 | 0.2169 | 1,139.0627 | 0.148206 | -439.077946 | -439.070016 | -439.069072 | -439.110928 | 30.535 | O=C1CNCC2(CO2)C1 | O=C1CNCC2(CO2)C1 | true | CC1CCCC2(CC2)C1 | O=C1CNCC2(CO2)C1 | 127.143 | 31.1767 | -0.6822 | 3 | 1 |
14,797 | 12.11851 | 0.54092 | 0.52808 | 1.8896 | 77.7 | -0.2485 | 0.0872 | 0.3356 | 2,144.1434 | 0.19757 | -387.325059 | -387.314396 | -387.313452 | -387.361906 | 35.699 | CCOCCCOC | CCOCCCOC | true | CCCCCCCC | 118.176 | 32.986 | 1.0594 | 2 | 0 | |
110,681 | 4.45444 | 1.03829 | 0.998 | 0.0743 | 89.87 | -0.2819 | 0.0974 | 0.3793 | 1,329.9647 | 0.208235 | -351.128623 | -351.120577 | -351.119633 | -351.161267 | 32.416 | CCC1C2C3CCC2C13 | CCC1C2C3CCC2C13 | true | CCC1C2C3CCC2C13 | C1CC2C3CC2C13 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
124,213 | 4.96361 | 1.01327 | 0.84593 | 3.7542 | 73.4 | -0.2208 | 0.0014 | 0.2223 | 1,311.8485 | 0.126921 | -430.2868 | -430.278536 | -430.277592 | -430.320395 | 29.96 | CC(=N)NC1=NNC=N1 | CC(=N)Nc1nc[nH]n1 | false | CC(C)CC1CCCC1 | c1nc[nH]n1 | 125.135 | 33.4061 | 0.21377 | 3 | 3 |
18,620 | 2.97888 | 2.31677 | 1.81639 | 4.7874 | 64.16 | -0.2469 | 0.0372 | 0.284 | 790.2123 | 0.132309 | -379.942109 | -379.934941 | -379.933996 | -379.973438 | 26.87 | CC1C2CNC(=O)N12 | CC1C2CNC(=O)N12 | true | CC1CCC2C(C)C12 | O=C1NCC2CN12 | 112.132 | 28.4877 | -0.2177 | 1 | 1 |
101,689 | 2.56588 | 1.09483 | 0.89469 | 2.3789 | 82.31 | -0.2454 | 0.0758 | 0.3212 | 1,415.7394 | 0.203009 | -425.407689 | -425.397159 | -425.396214 | -425.443586 | 39.348 | CC(CO)OC1(C)CC1 | CC(CO)OC1(C)CC1 | true | CCC(C)CC1(C)CC1 | C1CC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
59,916 | 3.52798 | 0.87496 | 0.72686 | 5.4677 | 75.19 | -0.2438 | -0.015 | 0.2288 | 1,539.7628 | 0.158694 | -456.38352 | -456.373764 | -456.37282 | -456.418547 | 35.309 | CC(O)CC(=N)NC=O | CC(O)CC(=N)NC=O | true | CCCC(C)CC(C)C | 130.147 | 33.2242 | -0.51943 | 3 | 3 | |
62,896 | 3.88047 | 1.13904 | 0.99406 | 4.484 | 84.68 | -0.301 | 0.0277 | 0.3288 | 1,237.0849 | 0.171056 | -365.977655 | -365.968972 | -365.968028 | -366.010724 | 33.593 | N#CC1C2CC1C2(C)C | CC1(C)C2CC1C2C#N | false | CCC1C2CC1C2(C)C | C1C2CC1C2 | 121.183 | 34.481 | 1.80208 | 1 | 0 |
99,917 | 2.29697 | 1.29556 | 1.03324 | 4.089 | 79.03 | -0.241 | 0.0255 | 0.2665 | 1,246.9068 | 0.171397 | -399.311885 | -399.302051 | -399.301107 | -399.346362 | 36.891 | NCC(N)(C#N)C1CC1 | N#CC(N)(CN)C1CC1 | false | CCC(C)(CC)C1CC1 | C1CC1 | 125.175 | 34.3098 | -0.42382 | 3 | 2 |
98,539 | 3.64673 | 1.07336 | 0.91667 | 2.5494 | 80.52 | -0.238 | -0.0158 | 0.2222 | 1,340.1392 | 0.170368 | -403.135179 | -403.126091 | -403.125147 | -403.169679 | 33.553 | CCC(=O)C12CCC1N2 | CCC(=O)C12CCC1N2 | true | CCC(C)C12CCC1C2 | C1CC2NC12 | 125.171 | 34.1867 | 0.4699 | 2 | 1 |
130,990 | 7.19871 | 0.72696 | 0.66304 | 3.0382 | 68.5 | -0.223 | -0.036 | 0.187 | 1,563.149 | 0.112418 | -453.947856 | -453.939544 | -453.9386 | -453.982407 | 28.829 | O=CCOC1=CNN=C1 | O=CCOc1cn[nH]c1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 126.115 | 30.1467 | -0.0126 | 3 | 1 |
85,007 | 2.16154 | 1.65941 | 1.0089 | 4.9794 | 79.72 | -0.2595 | -0.0281 | 0.2315 | 1,205.629 | 0.15769 | -423.103977 | -423.094432 | -423.093488 | -423.13842 | 34.355 | CC1OC(=O)C(C)=C1C | CC1=C(C)C(C)OC1=O | false | CC1CC(C)C(C)C1C | O=C1C=CCO1 | 126.155 | 33.928 | 1.2681 | 2 | 0 |
87,038 | 2.33321 | 1.35718 | 0.99593 | 0.7182 | 89.32 | -0.2357 | 0.056 | 0.2917 | 1,281.6465 | 0.180695 | -349.898839 | -349.889251 | -349.888306 | -349.933108 | 36.792 | CC1CC1(C#C)C1CC1 | C#CC1(C2CC2)CC1C | false | CCC1(C2CC2)CC1C | C1CC1C1CC1 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
32,093 | 2.99462 | 1.16315 | 0.89826 | 3.1066 | 87.47 | -0.2089 | -0.0111 | 0.1977 | 1,332.4562 | 0.161431 | -382.138693 | -382.130072 | -382.129128 | -382.172257 | 32.844 | CCC1=CN=CC(N)=C1 | CCc1cncc(N)c1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 122.171 | 38.0274 | 1.2262 | 2 | 1 |
98,451 | 3.08925 | 1.16728 | 1.03674 | 3.3493 | 68.52 | -0.246 | 0.0044 | 0.2504 | 1,216.0482 | 0.146356 | -476.217031 | -476.207423 | -476.206479 | -476.252832 | 33.501 | COC(=O)C1(N)COC1 | COC(=O)C1(N)COC1 | true | CCC(C)C1(C)CCC1 | C1COC1 | 131.131 | 29.7534 | -1.1129 | 4 | 1 |
2,147 | 3.69315 | 2.83267 | 1.9254 | 1.4225 | 64.97 | -0.245 | 0.0188 | 0.2638 | 717.8522 | 0.149007 | -309.730966 | -309.723982 | -309.723037 | -309.761531 | 26.867 | CC1C=CCC1O | CC1C=CCC1O | true | CC1CCCC1C | C1=CCCC1 | 98.145 | 28.9278 | 0.9433 | 1 | 1 |
117,243 | 4.20749 | 0.77152 | 0.74224 | 2.509 | 79.39 | -0.2285 | -0.0243 | 0.2042 | 1,626.5387 | 0.167927 | -440.248662 | -440.238511 | -440.237567 | -440.28466 | 35.51 | COCC(=O)C1CN1C | COCC(=O)C1CN1C | true | CCCC(C)C1CC1C | C1CN1 | 129.159 | 33.301 | -0.4841 | 3 | 0 |
44,588 | 3.50397 | 1.83779 | 1.47482 | 4.7845 | 72.3 | -0.1983 | -0.027 | 0.1712 | 870.5301 | 0.114811 | -416.744409 | -416.737937 | -416.736993 | -416.775074 | 26.178 | N=C1OC2C3NC=C1C23 | N=C1OC2C3NC=C1C32 | false | CC1CC2C3CCC1C32 | N=C1OC2C3NC=C1C32 | 122.127 | 31.0964 | -0.15203 | 3 | 2 |
133,783 | 4.49757 | 0.54031 | 0.53048 | 3.0914 | 59.65 | -0.2855 | 0.0107 | 0.2961 | 1,961.503 | 0.095373 | -568.152171 | -568.142633 | -568.141689 | -568.188901 | 32.002 | OCCC#CC(F)(F)F | OCCC#CC(F)(F)F | true | CCCCCC(C)(C)C | 138.088 | 25.5338 | 0.9345 | 1 | 1 | |
114,933 | 3.38772 | 1.11553 | 0.89987 | 5.1026 | 69.37 | -0.2845 | -0.0574 | 0.227 | 1,252.1834 | 0.112571 | -453.959291 | -453.950999 | -453.950055 | -453.992869 | 29.142 | COC1CN=C(O1)C#N | COC1CN=C(C#N)O1 | false | CCC1CCC(CC)C1 | C1=NCCO1 | 126.115 | 29.797 | -0.08882 | 4 | 0 |
55,096 | 4.01082 | 1.1303 | 0.97078 | 3.6713 | 69.63 | -0.2289 | 0.0496 | 0.2785 | 1,193.6529 | 0.13588 | -455.134296 | -455.125784 | -455.12484 | -455.167434 | 32.436 | NC(=O)N1CC2(O)CC12 | NC(=O)N1CC2(O)CC12 | true | CC(C)C1CC2(C)CC12 | C1NC2CC12 | 128.131 | 29.6442 | -1.1159 | 2 | 2 |
27,226 | 3.50222 | 1.62018 | 1.11143 | 3.5828 | 70.83 | -0.1753 | 0.016 | 0.1914 | 995.7664 | 0.103899 | -432.896974 | -432.889779 | -432.888835 | -432.928218 | 27.95 | OC1=C2NC=NC2=CN1 | Oc1[nH]cc2nc[nH]c12 | false | CC1CCC2CCCC12 | c1nc2c[nH]cc2[nH]1 | 123.115 | 32.1092 | 0.5966 | 2 | 3 |
127,759 | 3.72752 | 1.65082 | 1.15249 | 5.4696 | 66.23 | -0.2657 | -0.0564 | 0.2093 | 968.2431 | 0.091513 | -448.876111 | -448.869475 | -448.868531 | -448.907415 | 24.447 | CN1N=NC2=C1C=NO2 | Cn1nnc2oncc21 | false | CC1CCC2CCCC12 | c1noc2nn[nH]c12 | 124.103 | 28.57 | -0.0437 | 5 | 0 |
97,095 | 2.49131 | 1.22604 | 1.11239 | 0.624 | 77.87 | -0.2454 | 0.0077 | 0.2531 | 1,204.8659 | 0.133934 | -417.950935 | -417.94123 | -417.940285 | -417.985735 | 34.518 | CN=C1OCC1(N)C#C | C#CC1(N)COC1=NC | false | CCC1CCC1(C)CC | N=C1CCO1 | 124.143 | 35.0624 | -0.6244 | 3 | 1 |
131,548 | 3.12449 | 1.61423 | 1.17691 | 2.3359 | 66.87 | -0.219 | -0.0165 | 0.2025 | 997.5646 | 0.114873 | -453.915466 | -453.908295 | -453.907351 | -453.947308 | 27.465 | OC1CNC2=CON=C12 | OC1CNc2conc21 | false | CC1CCC2CCCC12 | c1onc2c1NCC2 | 126.115 | 29.9525 | 0.1335 | 4 | 2 |
130,045 | 3.38948 | 1.66895 | 1.1267 | 3.0981 | 66.18 | -0.2534 | -0.0646 | 0.1887 | 976.2524 | 0.091668 | -448.890396 | -448.883757 | -448.882813 | -448.921272 | 25.786 | NC1=NCC2=NON=C12 | NC1=NCc2nonc21 | false | CC1CCC2CCCC12 | C1=NCc2nonc21 | 124.103 | 28.7264 | -0.7115 | 5 | 1 |
111,212 | 2.87838 | 0.99791 | 0.86182 | 2.9615 | 79.42 | -0.2348 | 0.0675 | 0.3023 | 1,438.2245 | 0.1813 | -424.146389 | -424.13704 | -424.136095 | -424.18113 | 34.733 | CCC1C2OC1C2CO | CCC1C2OC1C2CO | true | CCC1C2CC1C2CC | C1C2CC1O2 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
92,734 | 3.09073 | 1.38884 | 1.00112 | 1.9452 | 66.8 | -0.2692 | -0.0316 | 0.2376 | 1,143.8502 | 0.123703 | -475.075398 | -475.067064 | -475.066119 | -475.108364 | 30.779 | CC1=NCC(O)C(=O)O1 | CC1=NCC(O)C(=O)O1 | true | CC1CCC(C)C(C)C1 | O=C1CCN=CO1 | 129.115 | 30.0748 | -0.6775 | 4 | 1 |
115,456 | 3.56737 | 0.98976 | 0.86717 | 1.7704 | 72.17 | -0.2433 | -0.0318 | 0.2114 | 1,360.1946 | 0.157739 | -460.160032 | -460.150801 | -460.149857 | -460.195428 | 32.443 | COC1COC(C1)C=O | COC1COC(C=O)C1 | false | CCC1CCC(CC)C1 | C1CCOC1 | 130.143 | 31.218 | -0.0108 | 3 | 0 |
40,041 | 3.61476 | 1.42717 | 1.22998 | 1.4466 | 80.65 | -0.2258 | 0.0186 | 0.2444 | 1,066.8516 | 0.160392 | -385.868759 | -385.861421 | -385.860477 | -385.900509 | 29.698 | C1CC11OC2CC=CC12 | C1=CC2C(C1)OC21CC1 | false | C1CC2CC3(CC3)C2C1 | C1=CC2C(C1)OC21CC1 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
40,338 | 3.75826 | 1.31404 | 1.24731 | 1.6216 | 82.59 | -0.2307 | 0.092 | 0.3227 | 1,099.7476 | 0.172905 | -365.933391 | -365.925971 | -365.925027 | -365.96554 | 29.843 | C1CC1C12C3CC1CN23 | C1CC1C12C3CC1N2C3 | false | C1CC1C12C3CC1C2C3 | C1CC1C12C3CC1N2C3 | 121.183 | 34.056 | 0.8529 | 1 | 0 |
70,699 | 2.26082 | 1.91695 | 1.25341 | 4.8811 | 71.71 | -0.2494 | 0.0034 | 0.2527 | 1,032.1999 | 0.148897 | -439.103984 | -439.095949 | -439.095005 | -439.136501 | 30.747 | CC12NC1CCOC2=O | CC12NC1CCOC2=O | true | CC1CCCC2CC12C | O=C1OCCC2NC12 | 127.143 | 30.9047 | -0.3362 | 3 | 1 |
77,715 | 2.76426 | 1.62067 | 1.5334 | 1.167 | 79.79 | -0.2116 | 0.0181 | 0.2298 | 978.3274 | 0.160862 | -385.8531 | -385.845648 | -385.844704 | -385.88437 | 30.685 | OC1C23CCC12C=CC3 | OC1C23C=CCC12CC3 | false | CC1C23CCCC12CC3 | C1=CC23CCC2(C1)C3 | 122.167 | 33.8638 | 1.0874 | 1 | 1 |
114,238 | 3.53873 | 0.91724 | 0.88361 | 1.244 | 80.01 | -0.223 | 0.0695 | 0.2925 | 1,445.1602 | 0.180559 | -424.192983 | -424.183432 | -424.182488 | -424.227822 | 35.808 | CCC1CC2(CC2O)O1 | CCC1CC2(CC2O)O1 | true | CCC1CC2(C1)CC2C | C1CC2(CC2)O1 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
106,050 | 2.60129 | 1.57571 | 1.22884 | 1.216 | 82 | -0.2264 | 0.0902 | 0.3165 | 1,115.6205 | 0.182078 | -387.02919 | -387.02055 | -387.019606 | -387.062292 | 33.419 | COC12C3CC(C13)C2C | COC12C(C)C3CC1C32 | false | CCC12C(C)C3CC1C32 | C1C2CC3C1C23 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
78,241 | 2.37163 | 1.54081 | 1.33255 | 2.2709 | 77.11 | -0.2425 | 0.0627 | 0.3051 | 1,087.1054 | 0.183863 | -424.222246 | -424.2137 | -424.212756 | -424.254817 | 34.317 | CC1CC(O)C2C(O)C12 | CC1CC(O)C2C(O)C12 | true | CC1CC(C)C2C(C)C12 | C1CC2CC2C1 | 128.171 | 32.7746 | -0.006 | 2 | 2 |
48,504 | 3.72117 | 1.598 | 1.38484 | 2.9282 | 65.01 | -0.2576 | -0.0394 | 0.2182 | 902.3253 | 0.101169 | -436.589028 | -436.58272 | -436.581776 | -436.620024 | 24.472 | O=CC12C3C4OC1C4N23 | O=CC12C3OC4C3N1C42 | false | CCC12C3CC4C3C1C42 | O1C2C3C1C1C2N31 | 123.111 | 26.871 | -1.2285 | 3 | 0 |
70,088 | 2.09189 | 1.80637 | 1.42122 | 0.23 | 89.89 | -0.2229 | 0.0243 | 0.2472 | 1,089.8808 | 0.205514 | -351.164066 | -351.155026 | -351.154082 | -351.196615 | 36.88 | CC12CC1C=CC2(C)C | CC1(C)C=CC2CC21C | false | CC1(C)CCC2CC21C | C1=CC2CC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
83,809 | 1.93374 | 1.80377 | 1.1959 | 0.2214 | 91.53 | -0.2189 | 0.0285 | 0.2474 | 1,178.8993 | 0.207193 | -351.169996 | -351.161046 | -351.160101 | -351.203163 | 35.278 | CC1C2CCC=C(C)C12 | CC1=CCCC2C(C)C12 | false | CC1CCCC2C(C)C12 | C1=CC2CC2CC1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
105,420 | 2.26502 | 1.28511 | 0.97872 | 3.4543 | 77.33 | -0.2579 | 0.0163 | 0.2742 | 1,277.1107 | 0.170025 | -440.267809 | -440.258414 | -440.257469 | -440.302337 | 34.706 | OCC1(CCC1)OC=N | N=COC1(CO)CCC1 | false | CCCC1(CC)CCC1 | C1CCC1 | 129.159 | 33.5365 | 0.52507 | 3 | 2 |
121,040 | 3.25094 | 0.89482 | 0.78709 | 5.1479 | 75.45 | -0.2585 | 0.0526 | 0.3111 | 1,514.9246 | 0.172015 | -440.347166 | -440.338035 | -440.33709 | -440.381894 | 33.236 | CCCC1COC(=O)N1 | CCCC1COC(=O)N1 | true | CCCC1CCC(C)C1 | O=C1NCCO1 | 129.159 | 33.1797 | 0.8949 | 2 | 1 |
103,114 | 2.20284 | 1.31282 | 1.26728 | 5.1473 | 73.6 | -0.2519 | 0.0255 | 0.2775 | 1,143.2361 | 0.144825 | -439.068851 | -439.058963 | -439.058019 | -439.103396 | 35.573 | COC1(C)C(O)C1C#N | COC1(C)C(O)C1C#N | true | CCC1C(C)C1(C)CC | C1CC1 | 127.143 | 30.5238 | -0.09422 | 3 | 1 |
38,330 | 4.12403 | 1.47981 | 1.24402 | 1.7048 | 68.33 | -0.2453 | 0.0162 | 0.2614 | 979.7007 | 0.125397 | -437.818373 | -437.811699 | -437.810755 | -437.849617 | 26.352 | C1C2OC1C21CN=CO1 | C1=NCC2(O1)C1CC2O1 | false | C1CCC2(C1)C1CC2C1 | C1=NCC2(O1)C1CC2O1 | 125.127 | 30.453 | -0.0452 | 3 | 0 |
13,667 | 5.49803 | 0.88928 | 0.82493 | 1.7989 | 74.63 | -0.2597 | 0.0561 | 0.3159 | 1,393.302 | 0.151094 | -347.756394 | -347.747291 | -347.746346 | -347.790884 | 32.464 | CC1OC1CCC#C | C#CCCC1OC1C | false | CCCCC1CC1C | C1CO1 | 110.156 | 32.402 | 1.1871 | 1 | 0 |
17,972 | 2.24434 | 2.1305 | 1.29579 | 0.0427 | 83.98 | -0.284 | 0.0785 | 0.3625 | 1,064.7482 | 0.227422 | -314.288168 | -314.280069 | -314.279125 | -314.320104 | 32.614 | C1CCCCCCC1 | C1CCCCCCC1 | true | C1CCCCCCC1 | C1CCCCCCC1 | 112.216 | 36.936 | 3.1208 | 0 | 0 |
22,493 | 3.30843 | 0.69572 | 0.58306 | 0.3405 | 87.43 | -0.2391 | -0.0294 | 0.2097 | 1,902.6058 | 0.167428 | -403.083107 | -403.072391 | -403.071447 | -403.119549 | 38.264 | CCCCC(=NO)C#C | C#CC(CCCC)=NO | false | CCCCC(CC)CC | 125.171 | 37.5795 | 1.64 | 2 | 1 | |
18,352 | 3.30566 | 2.4187 | 1.68347 | 2.8271 | 64.68 | -0.2481 | 0.0069 | 0.255 | 781.7714 | 0.132663 | -383.724766 | -383.718344 | -383.7174 | -383.755264 | 25.332 | OC1C=CC2COC12 | OC1C=CC2COC12 | true | CC1CCC2CCC12 | C1=CC2COC2C1 | 112.128 | 28.3768 | -0.0679 | 2 | 1 |
34,370 | 2.74927 | 1.63632 | 1.31468 | 4.3908 | 73.69 | -0.2659 | -0.0035 | 0.2624 | 988.1519 | 0.125687 | -400.752558 | -400.745279 | -400.744335 | -400.784357 | 27.963 | N#CC12CC=CC1CO2 | N#CC12CC=CC1CO2 | true | CCC12CCCC1CC2 | C1=CC2COC2C1 | 121.139 | 31.543 | 0.85508 | 2 | 0 |
60,578 | 3.64266 | 0.94821 | 0.86503 | 1.0465 | 72.03 | -0.2599 | 0.0763 | 0.3362 | 1,389.8671 | 0.15733 | -460.114267 | -460.105017 | -460.104072 | -460.149013 | 33.79 | CC1OC1C(O)C1CO1 | CC1OC1C(O)C1CO1 | true | CC1CC1C(C)C1CC1 | C1OC1CC1CO1 | 130.143 | 30.0818 | -0.4666 | 3 | 1 |
9,651 | 3.36776 | 1.34443 | 1.31725 | 0.7682 | 75.5 | -0.2278 | 0.0531 | 0.281 | 1,052.0084 | 0.150658 | -347.748211 | -347.739084 | -347.738139 | -347.78152 | 33.483 | COC1CC1(C)C#C | C#CC1(C)CC1OC | false | CCC1CC1(C)CC | C1CC1 | 110.156 | 32.354 | 1.0446 | 1 | 0 |
60,691 | 4.98143 | 0.78724 | 0.72501 | 2.6612 | 82.8 | -0.2415 | -0.0613 | 0.1803 | 1,563.103 | 0.158917 | -419.213506 | -419.204336 | -419.203392 | -419.248072 | 33.743 | NC(C=O)=NC1CCC1 | NC(C=O)=NC1CCC1 | true | CCC(C)CC1CCC1 | C1CCC1 | 126.159 | 35.3254 | 0.095 | 2 | 1 |
28,043 | 4.15862 | 0.96871 | 0.8523 | 2.7808 | 73.27 | -0.2012 | 0.0183 | 0.2195 | 1,310.8978 | 0.112764 | -416.80167 | -416.793419 | -416.792474 | -416.835425 | 30.497 | OC1=CN(CC#C)C=N1 | C#CCn1cnc(O)c1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 122.127 | 32.7248 | 0.2219 | 3 | 1 |
106,795 | 2.71518 | 1.55925 | 1.21247 | 2.3944 | 75.97 | -0.2227 | 0.0156 | 0.2383 | 1,068.2679 | 0.159348 | -423.013651 | -423.005366 | -423.004422 | -423.045973 | 33.174 | OCC12CC1(O)CC=C2 | OCC12C=CCC1(O)C2 | false | CCC12CCCC1(C)C2 | C1=CC2CC2C1 | 126.155 | 32.8426 | 0.0598 | 2 | 2 |
3,844 | 6.05382 | 2.81934 | 1.92353 | 0.6776 | 56.73 | -0.2393 | -0.0749 | 0.1644 | 604.4605 | 0.081083 | -335.591582 | -335.586275 | -335.585331 | -335.620621 | 19.86 | N=C1NN=NC=C1 | N=c1ccnn[nH]1 | false | CC1CCCCC1 | N=c1ccnn[nH]1 | 96.093 | 22.2374 | -0.71583 | 3 | 2 |
126,779 | 2.57042 | 1.34549 | 0.94235 | 2.029 | 71.67 | -0.2055 | 0.0482 | 0.2537 | 1,230.9498 | 0.136111 | -455.170388 | -455.161414 | -455.160469 | -455.204649 | 32.942 | CCN1N=C(O)C=C1O | CCn1nc(O)cc1O | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 128.131 | 31.2306 | 0.3142 | 4 | 2 |
60,253 | 2.96759 | 1.01926 | 0.85787 | 2.2244 | 82.79 | -0.2485 | 0.0667 | 0.3152 | 1,460.9602 | 0.203729 | -425.415377 | -425.405087 | -425.404143 | -425.451508 | 38.133 | CC(C)OC1CCC1O | CC(C)OC1CCC1O | true | CC(C)CC1CCC1C | C1CCC1 | 130.187 | 35.2498 | 0.9347 | 2 | 1 |
53,474 | 2.61902 | 0.96775 | 0.81335 | 3.3625 | 81.65 | -0.238 | 0.0027 | 0.2407 | 1,478.2696 | 0.14552 | -401.922479 | -401.912464 | -401.91152 | -401.959324 | 34.052 | CC#CCC(=O)N1CC1 | CC#CCC(=O)N1CC1 | true | CCCCC(C)C1CC1 | C1CN1 | 123.155 | 34.647 | 0.242 | 1 | 0 |
79,473 | 2.5065 | 1.85289 | 1.48047 | 1.3203 | 74.11 | -0.248 | 0.0742 | 0.3222 | 959.0105 | 0.160794 | -422.991418 | -422.984028 | -422.983084 | -423.022621 | 30.836 | OC1C2C3CC2C1(O)C3 | OC1C2C3CC2C1(O)C3 | true | CC1C2C3CC2C1(C)C3 | C1C2CC3C1CC23 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
47,252 | 2.5723 | 1.71452 | 1.07895 | 4.6184 | 75.04 | -0.2331 | -0.0435 | 0.1896 | 1,068.8774 | 0.127818 | -434.103421 | -434.095723 | -434.094778 | -434.136031 | 29.257 | N=C1NCC=CNC1=O | N=C1NCC=CNC1=O | true | CC1CCCCCC1C | N=C1NCC=CNC1=O | 125.131 | 33.0121 | -0.80323 | 2 | 3 |
118,297 | 4.65551 | 0.52915 | 0.49499 | 2.9351 | 85.03 | -0.249 | -0.0195 | 0.2294 | 2,217.0933 | 0.202207 | -425.430563 | -425.419142 | -425.418197 | -425.468756 | 39.055 | COCC(C)CCC=O | COCC(C)CCC=O | true | CCCCC(C)CCC | 130.187 | 36.338 | 1.248 | 2 | 0 | |
85,514 | 2.58383 | 1.40203 | 1.06978 | 3.4261 | 65.64 | -0.2541 | -0.0396 | 0.2145 | 1,110.1424 | 0.123749 | -475.070854 | -475.062383 | -475.061439 | -475.104474 | 30.871 | OC1CC(=O)NC1C=O | O=CC1NC(=O)CC1O | false | CCC1CC(C)CC1C | O=C1CCCN1 | 129.115 | 28.6185 | -1.5653 | 3 | 2 |
123,775 | 4.34848 | 1.36153 | 1.13878 | 3.8461 | 75.77 | -0.2457 | 0.0197 | 0.2655 | 1,055.7832 | 0.127198 | -396.895746 | -396.888752 | -396.887808 | -396.927698 | 26.449 | C1CC11CN2N=CN=C12 | c1nc2n(n1)CC21CC1 | false | C1CC2CC3(CC3)C2C1 | c1nc2n(n1)CC21CC1 | 121.143 | 30.934 | 0.3233 | 3 | 0 |
118,234 | 3.98399 | 0.62531 | 0.58991 | 0.9925 | 87.16 | -0.2311 | 0.0805 | 0.3116 | 1,960.275 | 0.215918 | -405.51269 | -405.50186 | -405.500916 | -405.549363 | 39.067 | CC(CCO)CN1CC1 | CC(CCO)CN1CC1 | true | CCCC(C)CC1CC1 | C1CN1 | 129.203 | 37.3068 | 0.3205 | 2 | 1 |
119,523 | 4.16238 | 0.92876 | 0.84588 | 1.5011 | 86.97 | -0.224 | 0.0094 | 0.2334 | 1,462.6339 | 0.195245 | -367.207594 | -367.198706 | -367.197762 | -367.241467 | 34.243 | CCCC12CC=CC1N2 | CCCC12CC=CC1N2 | true | CCCC12CCCC1C2 | C1=CC2NC2C1 | 123.199 | 38.3197 | 1.457 | 1 | 1 |
38,879 | 2.82421 | 2.17591 | 1.97175 | 1.0488 | 68.51 | -0.2225 | 0.0888 | 0.3113 | 808.5577 | 0.153596 | -439.076671 | -439.071053 | -439.070109 | -439.106282 | 25.092 | C1C2NC3COC2OC13 | C1OC2OC3CC2NC13 | false | C1CC2CC3CC2CC13 | C1OC2OC3CC2NC13 | 127.143 | 29.9417 | -0.528 | 3 | 1 |
114,276 | 4.43263 | 1.13322 | 1.09165 | 1.3526 | 73.46 | -0.2315 | 0.0242 | 0.2556 | 1,144.886 | 0.147642 | -438.894427 | -438.886832 | -438.885888 | -438.926496 | 30.22 | OCC1OC23CN(C2)C13 | OCC1OC23CN(C2)C13 | true | CCC1CC23CC(C2)C13 | C1OC23CN(C2)C13 | 127.143 | 30.0508 | -1.1859 | 3 | 1 |
68,924 | 2.24548 | 1.6655 | 1.19342 | 1.2596 | 85.12 | -0.2429 | 0.082 | 0.3249 | 1,153.5234 | 0.206684 | -388.301568 | -388.292596 | -388.291652 | -388.334387 | 36.241 | CC12CC1(O)CCCC2 | CC12CCCCC1(O)C2 | false | CC12CCCCC1(C)C2 | C1CCC2CC2C1 | 126.199 | 36.1418 | 1.7015 | 1 | 1 |
102,624 | 1.86679 | 1.21456 | 0.91656 | 2.7605 | 71.76 | -0.2613 | 0.05 | 0.3114 | 1,380.9603 | 0.169299 | -477.471312 | -477.460723 | -477.459778 | -477.507821 | 37.697 | CCC(CO)OC(N)=O | CCC(CO)OC(N)=O | true | CCC(CC)CC(C)C | 133.147 | 31.8332 | -0.1474 | 3 | 2 | |
122,673 | 4.55687 | 0.67241 | 0.61269 | 0.7998 | 90.42 | -0.248 | 0.0861 | 0.3341 | 1,932.9732 | 0.229499 | -389.507697 | -389.497398 | -389.496454 | -389.544551 | 37.197 | CCOCC1CCCC1 | CCOCC1CCCC1 | true | CCCCC1CCCC1 | C1CCCC1 | 128.215 | 38.451 | 2.2131 | 1 | 0 |
87,153 | 2.90161 | 1.24617 | 1.09193 | 1.8818 | 71.72 | -0.2305 | 0.0547 | 0.2852 | 1,172.0816 | 0.156557 | -460.115438 | -460.106128 | -460.105184 | -460.149258 | 36.284 | OC1CC1(O)C1(O)CC1 | OC1CC1(O)C1(O)CC1 | true | CC1CC1(C)C1(C)CC1 | C1CC1C1CC1 | 130.143 | 29.7574 | -0.993 | 3 | 3 |
26,800 | 3.75833 | 1.16372 | 0.89334 | 5.992 | 74.22 | -0.2181 | -0.0468 | 0.1712 | 1,197.3243 | 0.090626 | -448.96154 | -448.953407 | -448.952463 | -448.994263 | 29.484 | NC1=C(N)N=C(O1)C#N | N#Cc1nc(N)c(N)o1 | false | CCC1CC(C)C(C)C1 | c1cocn1 | 124.103 | 30.0428 | -0.28932 | 5 | 2 |
68,028 | 2.58814 | 1.75629 | 1.32344 | 1.6346 | 78.05 | -0.226 | 0.0783 | 0.3043 | 1,027.9464 | 0.171822 | -403.099088 | -403.091309 | -403.090365 | -403.130536 | 32.664 | CC12CC(O)(C1)C1NC21 | CC12CC(O)(C1)C1NC12 | false | CC12CC(C)(C1)C1CC12 | C1C2CC1C1NC21 | 125.171 | 33.0025 | -0.1284 | 2 | 2 |
99,929 | 3.67785 | 0.70825 | 0.68447 | 1.4537 | 94.53 | -0.2406 | -0.0104 | 0.2302 | 1,701.2616 | 0.155071 | -385.838822 | -385.827954 | -385.82701 | -385.874564 | 39.346 | CC(C)(CO)C#CC#C | C#CC#CC(C)(C)CO | false | CCCCC(C)(C)CC | 122.167 | 37.4758 | 0.6415 | 1 | 1 | |
30,521 | 2.6445 | 1.62488 | 1.01279 | 4.8747 | 73.77 | -0.2193 | -0.0388 | 0.1805 | 1,113.7772 | 0.112705 | -453.980408 | -453.972103 | -453.971159 | -454.01446 | 29.678 | CN=C1OC=CNC1=O | CN=c1occ[nH]c1=O | false | CCC1CCCCC1C | N=c1occ[nH]c1=O | 126.115 | 30.8157 | -0.5016 | 3 | 1 |
115,774 | 2.97522 | 0.98985 | 0.81634 | 4.2486 | 78.4 | -0.2442 | 0.0346 | 0.2788 | 1,442.96 | 0.170439 | -440.290697 | -440.281146 | -440.280202 | -440.326094 | 34.097 | COC1CCC1NC=O | COC1CCC1NC=O | true | CCCC1CCC1CC | C1CCC1 | 129.159 | 33.0187 | -0.0902 | 2 | 1 |
102,341 | 1.72252 | 1.5531 | 1.1809 | 4.9275 | 74.93 | -0.2688 | -0.0025 | 0.2663 | 1,157.9736 | 0.133603 | -417.95635 | -417.946309 | -417.945365 | -417.991188 | 36.043 | CNC(CO)(C#C)C#N | C#CC(C#N)(CO)NC | false | CCC(CC)(CC)CC | 124.143 | 33.3225 | -0.90632 | 3 | 2 | |
89,368 | 2.81213 | 1.50102 | 1.34487 | 0.1921 | 89.23 | -0.2315 | 0.0229 | 0.2544 | 1,109.12 | 0.207698 | -351.17827 | -351.170039 | -351.169095 | -351.210194 | 34.313 | CC1CC2(C)CC1C=C2 | CC1CC2(C)C=CC1C2 | false | CC1CC2(C)CCC1C2 | C1=CC2CCC1C2 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
114,839 | 3.08149 | 1.48281 | 1.34418 | 0.9402 | 69.98 | -0.2418 | 0.08 | 0.3218 | 1,032.0779 | 0.161063 | -460.154714 | -460.14703 | -460.146086 | -460.187187 | 29.487 | COC1CC2COC1O2 | COC1CC2COC1O2 | true | CCC1CC2CCC1C2 | C1CC2OCC1O2 | 130.143 | 30.027 | 0.1466 | 3 | 0 |
16,048 | 3.70431 | 1.77878 | 1.49781 | 1.6502 | 65.28 | -0.2372 | 0.0049 | 0.2422 | 853.5772 | 0.105736 | -382.450103 | -382.442916 | -382.441972 | -382.481245 | 27.546 | OC1C2COC12C#C | C#CC12OCC1C2O | false | CCC12CCC1C2C | C1OC2CC12 | 110.112 | 27.0128 | -0.6207 | 2 | 1 |
42,878 | 2.23701 | 1.78166 | 1.51623 | 2.7231 | 80.21 | -0.2324 | -0.0138 | 0.2186 | 994.7809 | 0.161599 | -385.912724 | -385.905317 | -385.904373 | -385.944383 | 29.682 | O=C1C2CC1CC=CC2 | O=C1C2CC=CCC1C2 | false | CC1C2CCCCC1C2 | O=C1C2CC=CCC1C2 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
37,418 | 2.78006 | 1.99008 | 1.64846 | 0.3049 | 83.18 | -0.2521 | 0.0728 | 0.3248 | 924.7071 | 0.186859 | -349.921541 | -349.9152 | -349.914256 | -349.95171 | 28.479 | C1C2C1C1CC3CC2C13 | C1C2C1C1CC3CC2C31 | false | C1C2C1C1CC3CC2C31 | C1C2C1C1CC3CC2C31 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
74,933 | 2.95516 | 1.75521 | 1.49225 | 1.3672 | 83.52 | -0.2119 | 0.0164 | 0.2283 | 979.5572 | 0.173653 | -365.969218 | -365.96218 | -365.961236 | -366.000199 | 29.591 | CC1=CC2CN3C2CC13 | CC1=CC2CN3C1CC23 | false | CC1CC2CC3C1CC23 | C1=CC2CC3C1CN23 | 121.183 | 36.146 | 1.019 | 1 | 0 |
120,607 | 3.40934 | 0.77627 | 0.70746 | 2.6132 | 81.44 | -0.246 | -0.0249 | 0.221 | 1,675.3796 | 0.17942 | -424.229615 | -424.219239 | -424.218295 | -424.265459 | 37.429 | CCCC1CC1(O)C=O | CCCC1CC1(O)C=O | true | CCCC1CC1(C)CC | C1CC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
22,348 | 3.32647 | 1.07779 | 0.84096 | 2.694 | 79.58 | -0.1929 | -0.0049 | 0.188 | 1,314.2368 | 0.136265 | -455.123896 | -455.115081 | -455.114137 | -455.157435 | 33.725 | NC1=CC(CC1O)=NO | NC1=CC(=NO)CC1O | false | CCC1CC(C)C(C)C1 | N=C1C=CCC1 | 128.131 | 32.1157 | -0.5762 | 4 | 3 |
86,358 | 2.91209 | 1.09899 | 0.98754 | 2.5537 | 77.24 | -0.246 | 0.0569 | 0.3029 | 1,267.0546 | 0.157626 | -422.973414 | -422.964132 | -422.963188 | -423.007594 | 35.384 | OC1CC(O)C1CC#C | C#CCC1C(O)CC1O | false | CCCC1C(C)CC1C | C1CCC1 | 126.155 | 33.5706 | -0.2486 | 2 | 2 |
109,917 | 2.12888 | 1.50119 | 1.12449 | 0.982 | 87.09 | -0.2381 | 0.0252 | 0.2633 | 1,230.526 | 0.205179 | -388.296371 | -388.286474 | -388.28553 | -388.330774 | 37.085 | COC1C(C)C=CC1C | COC1C(C)C=CC1C | true | CCC1C(C)CCC1C | C1=CCCC1 | 126.199 | 38.265 | 1.8434 | 1 | 0 |
128,325 | 3.13691 | 1.22587 | 0.89256 | 2.4558 | 75.86 | -0.187 | 0.048 | 0.235 | 1,284.8946 | 0.147493 | -435.284425 | -435.274527 | -435.273583 | -435.319204 | 35.08 | CNC1=NNC(O)=C1C | CNc1n[nH]c(O)c1C | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 127.147 | 34.5362 | 0.46542 | 3 | 3 |
55,984 | 3.27089 | 1.107 | 0.85964 | 4.8489 | 69.72 | -0.235 | 0.0143 | 0.2493 | 1,284.2099 | 0.136907 | -455.206149 | -455.197441 | -455.196497 | -455.240244 | 31.858 | NC(=O)CC1CNC1=O | NC(=O)CC1CNC1=O | true | CC(C)CC1CCC1C | O=C1CCN1 | 128.131 | 30.3111 | -1.3922 | 2 | 2 |
46,052 | 4.10171 | 0.91111 | 0.78535 | 2.9362 | 82.77 | -0.2333 | -0.0117 | 0.2216 | 1,469.5035 | 0.183082 | -387.116508 | -387.107911 | -387.106967 | -387.150348 | 33.027 | O=C1CCC(C1)C1CC1 | O=C1CCC(C2CC2)C1 | false | CC1CCC(C2CC2)C1 | O=C1CCC(C2CC2)C1 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
54,799 | 2.60293 | 1.5775 | 1.12643 | 2.0529 | 69.42 | -0.2506 | -0.0343 | 0.2163 | 1,071.0152 | 0.122562 | -437.882563 | -437.874212 | -437.873268 | -437.916073 | 30.278 | CC(=O)C1C2CN2C1=O | CC(=O)C1C(=O)N2CC12 | false | CC(C)C1C(C)C2CC21 | O=C1CC2CN12 | 125.127 | 29.672 | -0.584 | 2 | 0 |
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