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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
118,502 | 2.52846 | 0.91994 | 0.73695 | 1.3529 | 82.22 | -0.2463 | 0.0786 | 0.3249 | 1,607.8388 | 0.20386 | -425.394275 | -425.383457 | -425.382512 | -425.430991 | 38.591 | COC(CCO)C1CC1 | COC(CCO)C1CC1 | true | CCCC(CC)C1CC1 | C1CC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
45,698 | 3.8518 | 1.40594 | 1.08214 | 4.4287 | 72.75 | -0.222 | -0.0045 | 0.2175 | 1,069.753 | 0.126643 | -437.916958 | -437.909825 | -437.908881 | -437.948623 | 27.782 | O=C1NC=C2CCC2O1 | O=C1NC=C2CCC2O1 | true | CC1CCC2CCC2C1 | O=C1NC=C2CCC2O1 | 125.127 | 30.7217 | 0.7725 | 2 | 1 |
130,347 | 3.07541 | 1.63161 | 1.16016 | 2.0963 | 67.3 | -0.2228 | -0.0191 | 0.2038 | 1,008.197 | 0.11513 | -453.905942 | -453.898759 | -453.897814 | -453.937965 | 27.096 | NC1COC2=C1ON=C2 | NC1COc2cnoc21 | false | CC1CCC2CCCC12 | c1noc2c1OCC2 | 126.115 | 28.9264 | 0.0668 | 4 | 1 |
126,622 | 2.98472 | 1.07682 | 0.85039 | 2.5733 | 85.89 | -0.2266 | 0.0279 | 0.2545 | 1,428.6714 | 0.183376 | -383.308484 | -383.298937 | -383.297993 | -383.343856 | 34.435 | CCCN1N=CC=C1C | CCCn1nccc1C | false | CCCC1CCCC1C | c1cn[nH]c1 | 124.187 | 37.255 | 1.60152 | 2 | 0 |
61,742 | 2.1124 | 1.36239 | 0.87357 | 2.4774 | 74.17 | -0.2607 | -0.0727 | 0.188 | 1,285.9515 | 0.12008 | -437.855236 | -437.845207 | -437.844263 | -437.893009 | 34.181 | CC(OC=N)C(=O)C#C | C#CC(=O)C(C)OC=N | false | CCCC(C)C(C)CC | 125.127 | 33.1707 | 0.20087 | 3 | 1 | |
85,330 | 2.45231 | 1.7117 | 1.16743 | 3.4413 | 67.52 | -0.2353 | -0.034 | 0.2013 | 1,037.8338 | 0.136447 | -458.959998 | -458.952182 | -458.951237 | -458.99258 | 29.598 | OC1CC(=O)C2OCC12 | O=C1CC(O)C2COC12 | false | CC1CC(C)C2CCC12 | O=C1CCC2COC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
35,681 | 2.4007 | 1.42084 | 1.07763 | 0.658 | 88.66 | -0.2505 | 0.0471 | 0.2976 | 1,208.7577 | 0.182309 | -349.9036 | -349.894854 | -349.89391 | -349.936948 | 34.248 | C#CC1CCC11CCC1 | C#CC1CCC12CCC2 | false | CCC1CCC12CCC2 | C1CC2(C1)CCC2 | 120.195 | 37.841 | 2.1999 | 0 | 0 |
104,087 | 2.50497 | 1.41925 | 1.17223 | 0.6615 | 74.32 | -0.2496 | 0.0181 | 0.2678 | 1,141.8386 | 0.170439 | -440.30627 | -440.297051 | -440.296107 | -440.340133 | 34.842 | CC1N=COC1(C)CO | CC1N=COC1(C)CO | true | CCC1(C)CCCC1C | C1=NCCO1 | 129.159 | 34.5298 | 0.1844 | 3 | 1 |
121,834 | 3.91674 | 0.66052 | 0.64769 | 0.2986 | 86.54 | -0.248 | 0.0626 | 0.3106 | 1,905.1348 | 0.225185 | -426.624251 | -426.612331 | -426.611387 | -426.661651 | 42.797 | CCC(C)(O)CCOC | CCC(C)(O)CCOC | true | CCCCC(C)(C)CC | 132.203 | 37.4078 | 1.1839 | 2 | 1 | |
61,950 | 5.88143 | 0.58484 | 0.55378 | 1.4222 | 77.92 | -0.2685 | 0.0212 | 0.2897 | 1,881.68 | 0.147207 | -398.155423 | -398.145351 | -398.144406 | -398.191482 | 35.043 | NC(CCC#N)CC#N | N#CCCC(N)CC#N | false | CCCCC(C)CCC | 123.159 | 33.0524 | 0.53116 | 3 | 1 | |
101,721 | 3.82795 | 0.70743 | 0.64572 | 1.3788 | 89.93 | -0.2514 | 0.0706 | 0.322 | 1,868.1448 | 0.226745 | -389.486207 | -389.474935 | -389.47399 | -389.523555 | 41.038 | CCC(O)CC1CC1C | CCC(O)CC1CC1C | true | CCC(C)CC1CC1C | C1CC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
66,130 | 2.47141 | 1.55868 | 1.28641 | 2.4961 | 78.23 | -0.244 | -0.0224 | 0.2216 | 1,074.04 | 0.171485 | -403.15079 | -403.142304 | -403.14136 | -403.183896 | 32.713 | CC1(CCC2NC12)C=O | CC1(C=O)CCC2NC21 | false | CCC1(C)CCC2CC21 | C1CC2NC2C1 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
44,614 | 2.88853 | 2.08219 | 1.59217 | 4.629 | 65.94 | -0.2606 | 0.0171 | 0.2777 | 852.9755 | 0.127949 | -437.907414 | -437.901255 | -437.900311 | -437.93791 | 25.136 | O=C1OC2C3CCN1C23 | O=C1OC2C3CCN1C32 | false | CC1CC2C3CCC1C32 | O=C1OC2C3CCN1C32 | 125.127 | 28.87 | 0.2093 | 2 | 0 |
53,853 | 3.55551 | 0.90078 | 0.83436 | 1.239 | 68.44 | -0.255 | -0.0737 | 0.1813 | 1,399.862 | 0.10809 | -457.764524 | -457.754696 | -457.753752 | -457.801121 | 33.275 | CC(=O)C(=O)OCC#C | C#CCOC(=O)C(C)=O | false | CCCCC(C)C(C)C | 126.111 | 30.473 | -0.2482 | 3 | 0 | |
54,910 | 3.42342 | 1.02811 | 0.91715 | 3.3865 | 83.12 | -0.2432 | 0.0312 | 0.2744 | 1,371.9645 | 0.192896 | -404.387792 | -404.377428 | -404.376484 | -404.424652 | 38.101 | CC1(C)CC(C1)C(N)=O | CC1(C)CC(C(N)=O)C1 | false | CC(C)C1CC(C)(C)C1 | C1CCC1 | 127.187 | 35.6994 | 0.9079 | 1 | 1 |
2,689 | 12.40115 | 0.82705 | 0.79067 | 1.1704 | 70.21 | -0.2435 | 0.0616 | 0.305 | 1,445.316 | 0.145821 | -309.687078 | -309.677815 | -309.67687 | -309.72287 | 30.057 | COCCC#CC | CC#CCCOC | false | CCCCCCC | 98.145 | 29.943 | 1.0462 | 1 | 0 | |
42,039 | 2.77781 | 1.40672 | 1.03903 | 1.2304 | 85.05 | -0.2417 | 0.0787 | 0.3204 | 1,218.4747 | 0.208907 | -388.287764 | -388.279619 | -388.278675 | -388.320526 | 32.643 | C1CC2CCOCCC12 | C1CC2CCC2CCO1 | false | C1CCC2CCC2CC1 | C1CC2CCC2CCO1 | 126.199 | 36.267 | 1.823 | 1 | 0 |
18,311 | 3.71978 | 2.18884 | 1.41471 | 3.9239 | 68.88 | -0.2056 | 0.0014 | 0.207 | 843.3862 | 0.120277 | -362.677923 | -362.671186 | -362.670242 | -362.709873 | 25.008 | O=C1CC=C2CCN12 | O=C1CC=C2CCN12 | true | CC1CCC2CCC12 | O=C1CC=C2CCN12 | 109.128 | 29.03 | 0.5063 | 1 | 0 |
79,551 | 2.59318 | 1.70878 | 1.22909 | 0.82 | 78.74 | -0.2335 | 0.0251 | 0.2586 | 1,029.1732 | 0.135398 | -380.747654 | -380.739692 | -380.738748 | -380.779844 | 31.151 | CN1C2C3NC3(C#C)C12 | C#CC12NC1C1C2N1C | false | CCC12CC1C1C(C)C12 | N1C2C1C1NC21 | 120.155 | 33.8267 | -0.9736 | 2 | 1 |
32,038 | 2.98491 | 1.47393 | 0.99291 | 3.5796 | 75.06 | -0.2178 | -0.0476 | 0.1703 | 1,130.0581 | 0.113198 | -453.973177 | -453.965233 | -453.964289 | -454.006218 | 28.731 | COC1=CC=NC(=N)O1 | COc1ccnc(=N)o1 | false | CCC1CCCC(C)C1 | N=c1nccco1 | 126.115 | 28.9097 | 0.16267 | 4 | 1 |
87,869 | 3.08629 | 1.24352 | 1.2136 | 1.5881 | 82.64 | -0.2357 | 0.0709 | 0.3066 | 1,168.7436 | 0.182836 | -387.043042 | -387.034704 | -387.03376 | -387.076091 | 32.46 | CC1CC11CC2COC12 | CC1CC12CC1COC12 | false | CC1CC12CC1CCC12 | C1OC2C1CC21CC1 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
52,217 | 2.80746 | 0.96625 | 0.75827 | 3.273 | 72.77 | -0.2603 | -0.0122 | 0.2481 | 1,447.5223 | 0.134666 | -455.126173 | -455.11695 | -455.116006 | -455.161829 | 31.62 | N=COCC1CN1C=O | N=COCC1CN1C=O | true | CCCCC1CC1CC | C1CN1 | 128.131 | 31.2937 | -0.54933 | 3 | 1 |
87,389 | 2.05762 | 1.46432 | 1.0516 | 1.4835 | 85.85 | -0.2415 | 0.0692 | 0.3107 | 1,270.3416 | 0.204172 | -388.269541 | -388.259639 | -388.258695 | -388.304027 | 37.96 | CC1CC(C)C11CC1O | CC1CC(C)C12CC2O | false | CC1CC(C)C12CC2C | C1CC2(C1)CC2 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
29,703 | 2.45722 | 1.54261 | 0.96088 | 1.6309 | 76.78 | -0.16 | 0.0643 | 0.2244 | 1,195.8509 | 0.14754 | -435.282212 | -435.27204 | -435.271096 | -435.316996 | 36.483 | CN1C(N)=CC(O)=C1N | Cn1c(N)cc(O)c1N | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 127.147 | 35.9026 | -0.1049 | 4 | 3 |
22,729 | 3.03071 | 1.13328 | 0.90672 | 1.4117 | 76.45 | -0.2482 | -0.0014 | 0.2468 | 1,284.591 | 0.145054 | -439.01091 | -439.001875 | -439.000931 | -439.044874 | 33.59 | CC1C(CC11CO1)=NO | CC1C(=NO)CC12CO2 | false | CCC1CC2(CC2)C1C | N=C1CC2(CO2)C1 | 127.143 | 31.6855 | 0.6254 | 3 | 1 |
60,903 | 3.26958 | 1.12612 | 1.02836 | 2.7379 | 73.25 | -0.2411 | 0.019 | 0.2601 | 1,208.2595 | 0.146581 | -439.055115 | -439.046377 | -439.045433 | -439.089166 | 31.686 | CN(C=O)C12CC1OC2 | CN(C=O)C12COC1C2 | false | CCC(C)C12CCC1C2 | C1OC2CC12 | 127.143 | 30.915 | -0.3841 | 2 | 0 |
48,915 | 2.57816 | 1.81328 | 1.42836 | 2.0312 | 75.91 | -0.2459 | -0.0399 | 0.2059 | 966.1465 | 0.148898 | -401.897989 | -401.890672 | -401.889727 | -401.930334 | 28.354 | O=CC12CC3C1CCN23 | O=CC12CC3C1CCN32 | false | CCC12CC3C1CCC32 | C1CN2C3CC2C13 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
56,212 | 3.64354 | 0.94649 | 0.81561 | 6.9782 | 75.66 | -0.2367 | 0.0379 | 0.2746 | 1,418.2242 | 0.172248 | -440.307343 | -440.29854 | -440.297596 | -440.341857 | 32.341 | [O-]C(=O)CCC1CC[NH2+]1 | O=C([O-])CCC1CC[NH2+]1 | false | CC(C)CCC1CCC1 | C1C[NH2+]C1 | 129.159 | 29.4384 | -2.1478 | 2 | 1 |
42,529 | 3.21569 | 1.3414 | 1.1156 | 1.4337 | 76.17 | -0.2377 | -0.0278 | 0.21 | 1,125.8337 | 0.134043 | -421.793486 | -421.785375 | -421.784431 | -421.826271 | 30.914 | O=C1C2(CC2)OC11CC1 | O=C1C2(CC2)OC12CC2 | false | CC1C2(CC2)CC12CC2 | O=C1C2(CC2)OC12CC2 | 124.139 | 30.022 | 0.6509 | 2 | 0 |
27,989 | 2.5445 | 1.39141 | 0.90969 | 1.3486 | 79.33 | -0.2313 | -0.0454 | 0.186 | 1,256.2601 | 0.135712 | -418.082848 | -418.074045 | -418.073101 | -418.116436 | 31.601 | CC1=CN(C=O)C(C)=N1 | Cc1cn(C=O)c(C)n1 | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 124.143 | 33.8495 | 0.53824 | 3 | 0 |
131,183 | 3.39935 | 1.12898 | 0.87595 | 2.6374 | 61.64 | -0.2329 | -0.0109 | 0.2219 | 1,211.327 | 0.089448 | -489.906268 | -489.898327 | -489.897383 | -489.939645 | 28.087 | OC1=C(OC=O)C=NN1 | O=COc1cn[nH]c1O | false | CCCC1CCCC1C | c1cn[nH]c1 | 128.087 | 26.9445 | -0.3495 | 4 | 2 |
35,624 | 2.16582 | 1.84308 | 1.12786 | 5.402 | 71.6 | -0.2563 | -0.0092 | 0.2471 | 1,034.7889 | 0.101653 | -395.70623 | -395.698268 | -395.697324 | -395.739202 | 29.073 | C#CC1NC=NC1C#N | C#CC1NC=NC1C#N | true | CCC1CCCC1CC | C1=NCCN1 | 119.127 | 33.6497 | -0.48812 | 3 | 1 |
44,650 | 2.57195 | 2.03239 | 1.23764 | 4.7808 | 72.92 | -0.2602 | -0.0547 | 0.2055 | 958.1137 | 0.11473 | -416.837791 | -416.83092 | -416.829976 | -416.869278 | 26.586 | N=C1CC2C=CC(=O)N12 | N=C1CC2C=CC(=O)N12 | true | CC1CCC2CC(C)C12 | N=C1CC2C=CC(=O)N12 | 122.127 | 32.1177 | 0.13437 | 2 | 1 |
98,430 | 2.70501 | 1.23024 | 0.98811 | 1.5714 | 73.99 | -0.246 | 0.0069 | 0.2529 | 1,268.3769 | 0.156261 | -460.182971 | -460.172819 | -460.171875 | -460.218187 | 36.286 | COC(=O)C1(O)CC1C | COC(=O)C1(O)CC1C | true | CCC(C)C1(C)CC1C | C1CC1 | 130.143 | 30.7468 | -0.0697 | 3 | 1 |
128,008 | 4.0672 | 1.22939 | 0.94961 | 3.6203 | 72.94 | -0.2391 | -0.0925 | 0.1466 | 1,171.3903 | 0.099101 | -466.144034 | -466.135175 | -466.134231 | -466.178983 | 30.524 | CN=C1ON=NC(N)=N1 | CN=c1nc(N)nno1 | false | CCC1CCCC(C)C1 | N=c1ncnno1 | 127.107 | 27.9924 | -1.4227 | 6 | 1 |
131,369 | 3.3692 | 1.52869 | 1.06635 | 1.7015 | 66.87 | -0.2026 | 0.0515 | 0.2541 | 1,051.6285 | 0.115562 | -453.954316 | -453.94689 | -453.945946 | -453.986559 | 27.757 | OC1=NNC2=C1CCO2 | Oc1n[nH]c2c1CCO2 | false | CC1CCC2CCCC12 | c1n[nH]c2c1CCO2 | 126.115 | 29.4515 | 0.0502 | 3 | 2 |
58,608 | 2.29046 | 1.36543 | 1.07777 | 2.438 | 82.08 | -0.2346 | -0.0117 | 0.223 | 1,253.3817 | 0.191803 | -404.351025 | -404.34066 | -404.339716 | -404.386298 | 38.389 | CC(C)C1(CN1)C(C)=O | CC(=O)C1(C(C)C)CN1 | false | CC(C)C1(C(C)C)CC1 | C1CN1 | 127.187 | 36.2527 | 0.5734 | 2 | 1 |
17,202 | 5.32403 | 1.61752 | 1.45795 | 2.0722 | 61.61 | -0.2479 | 0.0621 | 0.31 | 856.3039 | 0.119009 | -399.680899 | -399.674429 | -399.673485 | -399.711251 | 25.857 | OC1C2OC1C21CN1 | OC1C2OC1C21CN1 | true | CC1C2CC1C21CC1 | C1C2OC1C21CN1 | 113.116 | 25.4015 | -1.5297 | 3 | 2 |
18,505 | 5.5973 | 1.22289 | 1.14188 | 3.7254 | 70.01 | -0.2475 | 0.0316 | 0.2792 | 1,060.2376 | 0.143364 | -363.858106 | -363.850666 | -363.849722 | -363.890736 | 27.635 | O=CNC1CC2CC12 | O=CNC1CC2CC21 | false | CCCC1CC2CC12 | C1CC2CC12 | 111.144 | 29.2017 | 0.1408 | 1 | 1 |
112,640 | 3.20363 | 1.0808 | 0.87963 | 3.3722 | 80.91 | -0.2484 | 0.0083 | 0.2568 | 1,363.6671 | 0.182869 | -424.241883 | -424.232556 | -424.231612 | -424.276154 | 35.476 | CC1=CC(O)C(CO)C1 | CC1=CC(O)C(CO)C1 | true | CCC1CC(C)CC1C | C1=CCCC1 | 128.171 | 34.9566 | 0.3058 | 2 | 2 |
82,439 | 2.54248 | 1.86174 | 1.26251 | 4.4837 | 60.67 | -0.2749 | -0.0015 | 0.2734 | 961.3104 | 0.112901 | -494.910779 | -494.903413 | -494.902469 | -494.942743 | 27.915 | OC1C2OC2COC1=O | O=C1OCC2OC2C1O | false | CC1CCC2CC2C1C | O=C1CC2OC2CO1 | 130.099 | 25.6268 | -1.3285 | 4 | 1 |
91,547 | 2.88509 | 1.32389 | 1.0893 | 2.122 | 79.24 | -0.2338 | 0.0717 | 0.3055 | 1,174.1951 | 0.171751 | -403.084641 | -403.076121 | -403.075176 | -403.118386 | 32.775 | OC1CC2CC12C1CN1 | OC1CC2CC12C1CN1 | true | CC1CC2CC12C1CC1 | C1CC2(C3CN3)CC12 | 125.171 | 32.9545 | -0.2709 | 2 | 2 |
19,112 | 4.60428 | 2.19752 | 2.1538 | 0.4408 | 61.47 | -0.2359 | 0.0631 | 0.299 | 684.4927 | 0.121145 | -362.568277 | -362.562735 | -362.56179 | -362.597633 | 23.04 | OC1C2C3C4C1C2N34 | OC1C2C3C1C1C2N31 | false | CC1C2C3C1C1C2C31 | C1C2C3C1C1C2N31 | 109.128 | 26.1898 | -0.9581 | 2 | 1 |
42,054 | 2.38367 | 1.72443 | 1.13715 | 1.5225 | 91.14 | -0.2093 | -0.0394 | 0.1699 | 1,097.8565 | 0.16175 | -348.728084 | -348.720215 | -348.71927 | -348.759953 | 31.45 | C1CC=CC#CC=CC1 | C1#CC=CCCCC=C1 | false | C1CCCCCCCC1 | C1#CC=CCCCC=C1 | 118.179 | 39.907 | 2.2861 | 0 | 0 |
74,584 | 4.07171 | 1.32577 | 1.18235 | 1.7908 | 84.19 | -0.2027 | 0.0123 | 0.215 | 1,126.6299 | 0.171637 | -365.989038 | -365.980985 | -365.980041 | -366.021101 | 31.99 | CC1=CC2N3C1CC23C | CC1=CC2N3C1CC23C | true | CC1CC2C3C1CC23C | C1=CC2C3CC1N23 | 121.183 | 36.194 | 1.1615 | 1 | 0 |
1,996 | 5.69889 | 1.48004 | 1.27191 | 1.6994 | 67.79 | -0.2627 | 0.0884 | 0.3512 | 987.1741 | 0.17019 | -310.905786 | -310.897508 | -310.896564 | -310.93844 | 29.939 | CC(C)CC1CO1 | CC(C)CC1CO1 | true | CC(C)CC1CC1 | C1CO1 | 100.161 | 29.195 | 1.4313 | 1 | 0 |
6,940 | 4.76466 | 0.97579 | 0.9133 | 1.4935 | 76.81 | -0.2399 | 0.0786 | 0.3185 | 1,372.1621 | 0.186594 | -366.232743 | -366.22295 | -366.222006 | -366.267424 | 35.019 | COCC1NC1(C)C | COCC1NC1(C)C | true | CCCC1CC1(C)C | C1CN1 | 115.176 | 32.8787 | 0.3832 | 2 | 1 |
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 |
132,050 | 2.30312 | 1.81839 | 1.02248 | 3.5724 | 72.26 | -0.2179 | -0.0326 | 0.1854 | 1,074.593 | 0.113127 | -461.99353 | -461.985721 | -461.984777 | -462.026055 | 29.205 | CC1=C(F)C=CNC1=O | Cc1c(F)cc[nH]c1=O | false | CC1CCCC(C)C1C | O=c1cccc[nH]1 | 127.118 | 31.7577 | 0.82242 | 1 | 1 |
45,575 | 2.5841 | 1.81843 | 1.48536 | 3.4025 | 69.19 | -0.2361 | 0.0251 | 0.2612 | 935.9832 | 0.138452 | -455.124658 | -455.1173 | -455.116356 | -455.156498 | 28.479 | N=C1NC2COCOC12 | N=C1NC2COCOC12 | true | CC1CC2CCCCC12 | N=C1NC2COCOC12 | 128.131 | 30.3424 | -0.69163 | 3 | 2 |
21,378 | 5.72058 | 2.37801 | 1.67975 | 5.3603 | 56.27 | -0.24 | -0.0172 | 0.2228 | 676.2929 | 0.076398 | -389.755798 | -389.750605 | -389.749661 | -389.784946 | 19.943 | N1C=NN2C=NN=C12 | c1nn2cnnc2[nH]1 | false | C1CC2CCCC2C1 | c1nn2cnnc2[nH]1 | 109.092 | 25.1327 | -0.5476 | 4 | 1 |
58,085 | 2.14097 | 1.25771 | 1.1202 | 2.4015 | 88.31 | -0.2361 | -0.0084 | 0.2277 | 1,318.9434 | 0.224956 | -389.524486 | -389.512909 | -389.511965 | -389.56065 | 43.277 | CC(C)C(C)(C)C(C)=O | CC(=O)C(C)(C)C(C)C | false | CC(C)C(C)(C)C(C)C | 128.215 | 39.3 | 2.2576 | 1 | 0 | |
45,399 | 2.19446 | 1.75885 | 1.2592 | 3.8004 | 76.47 | -0.2409 | 0.0172 | 0.2581 | 1,032.8077 | 0.124119 | -400.721767 | -400.713799 | -400.712854 | -400.75424 | 30.542 | O=C1NC2CCC12C#C | C#CC12CCC1NC2=O | false | CCC12CCC1CC2C | O=C1NC2CCC12 | 121.139 | 32.4307 | -0.1018 | 1 | 1 |
1,526 | 8.05116 | 1.27311 | 1.12236 | 3.1154 | 54.75 | -0.2673 | 0.0196 | 0.2869 | 1,029.4536 | 0.122602 | -382.817123 | -382.808605 | -382.807661 | -382.850937 | 28.091 | CCOC(=O)CO | CCOC(=O)CO | true | CCCC(C)CC | 104.105 | 23.7188 | -0.4582 | 3 | 1 | |
71,617 | 2.95527 | 1.6652 | 1.55009 | 1.6963 | 80.22 | -0.2331 | 0.0869 | 0.32 | 986.969 | 0.185526 | -387.094325 | -387.087149 | -387.086205 | -387.125373 | 30.367 | CC12CC3CCC1C3O2 | CC12CC3CCC1C3O2 | true | CC12CC3CCC1C3C2 | C1CC2C3CC1C2O3 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
19,428 | 3.90889 | 1.92637 | 1.60861 | 1.3945 | 70.91 | -0.2254 | 0.0883 | 0.3137 | 853.8872 | 0.155251 | -347.77327 | -347.766527 | -347.765583 | -347.80394 | 27.256 | C1CC11COC2CC12 | C1C2OCC3(CC3)C12 | false | C1CC2(CC2)C2CC12 | C1C2OCC3(CC3)C12 | 110.156 | 29.514 | 1.1853 | 1 | 0 |
26,799 | 3.75258 | 1.15994 | 0.89102 | 2.0388 | 80.67 | -0.1947 | -0.0228 | 0.1719 | 1,226.4585 | 0.100992 | -432.85946 | -432.850957 | -432.850013 | -432.892353 | 31.54 | NC1=C(N)N=C(O1)C#C | C#Cc1nc(N)c(N)o1 | false | CCC1CC(C)C(C)C1 | c1cocn1 | 123.115 | 33.2628 | -0.1797 | 4 | 2 |
52,138 | 4.34475 | 0.91602 | 0.7854 | 5.3086 | 67.13 | -0.2615 | 0.0022 | 0.2637 | 1,393.2394 | 0.124295 | -475.053155 | -475.044599 | -475.043655 | -475.088122 | 29.017 | O=COCC1=NCCO1 | O=COCC1=NCCO1 | true | CCCCC1CCCC1 | C1=NCCO1 | 129.115 | 30.27 | -0.4119 | 4 | 0 |
132,670 | 3.19161 | 1.28215 | 0.91469 | 1.3146 | 64.09 | -0.2288 | -0.0114 | 0.2175 | 1,118.9355 | 0.088642 | -505.878995 | -505.871983 | -505.871039 | -505.910404 | 27.458 | OC1=CC(F)=CC=C1F | Oc1cc(F)ccc1F | false | CC1CCC(C)C(C)C1 | c1ccccc1 | 130.093 | 28.0228 | 1.6704 | 1 | 1 |
10,487 | 2.86729 | 1.6472 | 1.26375 | 1.4028 | 73.43 | -0.2474 | 0.0512 | 0.2986 | 1,026.2781 | 0.150864 | -347.742865 | -347.733918 | -347.732974 | -347.776551 | 32.823 | COC1(CC#C)CC1 | C#CCC1(OC)CC1 | false | CCCC1(CC)CC1 | C1CC1 | 110.156 | 32.424 | 1.1887 | 1 | 0 |
125,155 | 3.1039 | 1.40067 | 1.03496 | 3.4226 | 68.64 | -0.2593 | -0.0406 | 0.2187 | 1,104.7689 | 0.111506 | -453.90315 | -453.895167 | -453.894223 | -453.936532 | 28.501 | CC1=C(ON=N1)C1CO1 | Cc1nnoc1C1CO1 | false | CC1CCCC1C1CC1 | c1nnoc1C1CO1 | 126.115 | 27.728 | 0.44932 | 4 | 0 |
18,688 | 3.14437 | 2.33287 | 1.47919 | 4.1441 | 64.76 | -0.2326 | 0.016 | 0.2487 | 836.9218 | 0.134159 | -379.935387 | -379.928705 | -379.927761 | -379.966312 | 25.815 | O=C1NCCC2NC12 | O=C1NCCC2NC12 | true | CC1CCCC2CC12 | O=C1NCCC2NC12 | 112.132 | 28.3384 | -1.1533 | 2 | 2 |
126,127 | 4.53465 | 0.99643 | 0.82513 | 1.3405 | 71.95 | -0.2617 | -0.0613 | 0.2005 | 1,348.3841 | 0.123523 | -437.903955 | -437.895515 | -437.894571 | -437.938205 | 29.783 | CCC(=O)C1=NOC=C1 | CCC(=O)c1ccon1 | false | CCC(C)C1CCCC1 | c1cnoc1 | 125.127 | 31.1245 | 1.2673 | 3 | 0 |
120,874 | 4.32403 | 0.81057 | 0.75971 | 1.417 | 86.95 | -0.2273 | 0.0897 | 0.317 | 1,638.0424 | 0.204217 | -388.265756 | -388.255934 | -388.25499 | -388.300629 | 36.917 | CCCC1OC2(C)CC12 | CCCC1OC2(C)CC12 | true | CCCC1CC2(C)CC12 | C1OC2CC12 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
130,354 | 3.46372 | 1.09742 | 0.8352 | 3.9005 | 77.78 | -0.1858 | 0.0064 | 0.1922 | 1,299.3572 | 0.114826 | -446.309551 | -446.301069 | -446.300124 | -446.342827 | 31.105 | NC=NC1=C(N)NN=N1 | NC=Nc1nn[nH]c1N | false | CCCC1CCCC1C | c1c[nH]nn1 | 126.123 | 33.1345 | -0.9946 | 4 | 3 |
56,860 | 2.60278 | 1.25921 | 1.05125 | 2.8301 | 78.47 | -0.2602 | 0.0302 | 0.2904 | 1,210.1633 | 0.145959 | -401.91939 | -401.910301 | -401.909357 | -401.953489 | 33.775 | CC(C#C)C1CC(=N)O1 | C#CC(C)C1CC(=N)O1 | false | CCC(C)C1CC(C)C1 | N=C1CCO1 | 123.155 | 35.2137 | 1.02187 | 2 | 1 |
85,825 | 1.98292 | 1.43043 | 1.35319 | 3.0613 | 78.7 | -0.2845 | 0.012 | 0.2965 | 1,137.512 | 0.169195 | -403.158348 | -403.148586 | -403.147641 | -403.19241 | 36.531 | CC1CC(O)(C#N)C1C | CC1CC(O)(C#N)C1C | true | CCC1(C)CC(C)C1C | C1CCC1 | 125.171 | 33.5078 | 0.91698 | 2 | 1 |
80,615 | 2.06522 | 1.82985 | 1.44907 | 1.5854 | 83.93 | -0.2402 | 0.0828 | 0.323 | 1,077.6086 | 0.205949 | -388.279996 | -388.27118 | -388.270236 | -388.312482 | 35.757 | CC1C2CC(O2)C1(C)C | CC1C2CC(O2)C1(C)C | true | CC1C2CC(C2)C1(C)C | C1CC2CC1O2 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
54,514 | 3.40864 | 1.40838 | 1.13187 | 2.5486 | 69.84 | -0.2469 | -0.0086 | 0.2383 | 1,064.9108 | 0.124788 | -437.910824 | -437.903104 | -437.90216 | -437.94305 | 29.952 | NC(=O)C12OC1CC=C2 | NC(=O)C12C=CCC1O2 | false | CC(C)C12CCCC1C2 | C1=CC2OC2C1 | 125.127 | 30.5554 | -0.4308 | 2 | 1 |
52,876 | 1.98939 | 1.26584 | 0.88677 | 0.2801 | 92.36 | -0.2225 | 0.0578 | 0.2803 | 1,420.2098 | 0.18097 | -349.90757 | -349.897593 | -349.896649 | -349.944627 | 36.263 | CC#CC1(CC1)C1CC1 | CC#CC1(C2CC2)CC1 | false | CCCC1(C2CC2)CC1 | C1CC1C1CC1 | 120.195 | 37.841 | 2.1999 | 0 | 0 |
48,938 | 4.01179 | 1.43136 | 1.2621 | 2.5052 | 75.57 | -0.2264 | -0.039 | 0.1874 | 986.6954 | 0.125194 | -400.701515 | -400.694552 | -400.693607 | -400.732895 | 27.525 | O=CC12NC3C=CC1C23 | O=CC12NC3C=CC1C32 | false | CCC12CC3CCC1C32 | C1=CC2C3NC1C23 | 121.139 | 31.8387 | -0.2883 | 2 | 1 |
73,123 | 2.35658 | 1.75261 | 1.52228 | 1.5279 | 83.85 | -0.2229 | 0.0807 | 0.3036 | 1,029.1179 | 0.196525 | -367.186557 | -367.178749 | -367.177805 | -367.218256 | 32.345 | CC12CCC1CN1CC21 | CC12CCC1CN1CC12 | false | CC12CCC1CC1CC12 | C1CC2C1CN1CC21 | 123.199 | 36.192 | 1.1005 | 1 | 0 |
114,625 | 3.25353 | 1.03098 | 0.8984 | 1.9856 | 78.36 | -0.2558 | 0.0815 | 0.3373 | 1,382.1809 | 0.181425 | -424.191826 | -424.182468 | -424.181524 | -424.226053 | 35.114 | CCC1CC2OC12CO | CCC1CC2OC12CO | true | CCC1CC2CC12CC | C1CC2OC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
88,373 | 2.08904 | 1.50918 | 1.15794 | 3.8379 | 83.17 | -0.2363 | 0.0342 | 0.2705 | 1,189.1176 | 0.180109 | -383.254662 | -383.244453 | -383.243509 | -383.289594 | 37.912 | CC1CN1C(C)(C)C#N | CC1CN1C(C)(C)C#N | true | CCC(C)(C)C1CC1C | C1CN1 | 124.187 | 35.86 | 0.99268 | 2 | 0 |
127,787 | 2.4869 | 1.81183 | 1.062 | 1.2257 | 80.8 | -0.2278 | -0.0611 | 0.1667 | 1,103.6979 | 0.136721 | -414.178122 | -414.169862 | -414.168918 | -414.210783 | 31 | CN1N=NC=C(C)C1=N | Cc1cnnn(C)c1=N | false | CC1CCCC(C)C1C | N=c1ccnn[nH]1 | 124.147 | 31.5947 | -0.39701 | 4 | 1 |
27,672 | 2.80549 | 1.27649 | 0.88386 | 2.5012 | 90.44 | -0.1744 | 0.0134 | 0.1878 | 1,281.7445 | 0.135455 | -380.884673 | -380.875267 | -380.874323 | -380.918506 | 34.982 | CC1=C(NC(N)=C1)C#C | C#Cc1[nH]c(N)cc1C | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 120.155 | 37.8771 | 0.88662 | 1 | 2 |
22,629 | 4.06189 | 1.10072 | 0.98814 | 1.309 | 84.55 | -0.2177 | -0.0319 | 0.1859 | 1,233.9497 | 0.147594 | -401.914694 | -401.906469 | -401.905525 | -401.947085 | 32.27 | CC12CC1C(C=C2)=NO | CC12C=CC(=NO)C1C2 | false | CCC1CCC2(C)CC12 | N=C1C=CC2CC12 | 123.155 | 34.5755 | 1.4126 | 2 | 1 |
29,800 | 3.21646 | 1.21244 | 0.89044 | 4.5888 | 85.9 | -0.2235 | -0.0194 | 0.2041 | 1,279.9307 | 0.136542 | -380.93464 | -380.925555 | -380.92461 | -380.969157 | 31.977 | CN1C=C(C)C=C1C#N | Cc1cc(C#N)n(C)c1 | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 120.155 | 34.865 | 1.2052 | 2 | 0 |
20,131 | 4.90945 | 1.35421 | 1.21872 | 0.2056 | 78.75 | -0.2494 | 0.0901 | 0.3394 | 1,061.2447 | 0.178504 | -311.824081 | -311.816719 | -311.815775 | -311.855884 | 29.123 | C1CC1C1CC2CC12 | C1CC1C1CC2CC21 | false | C1CC1C1CC2CC21 | C1CC1C1CC2CC21 | 108.184 | 32.428 | 2.0524 | 0 | 0 |
84,603 | 2.61163 | 1.60569 | 1.22687 | 4.2369 | 74.07 | -0.2708 | -0.0262 | 0.2445 | 1,033.2727 | 0.124273 | -400.74977 | -400.74196 | -400.741016 | -400.781999 | 29.695 | CC1C=CC2OC12C#N | CC1C=CC2OC12C#N | true | CCC12CC1CCC2C | C1=CC2OC2C1 | 121.139 | 31.521 | 0.85348 | 2 | 0 |
82,968 | 3.0007 | 1.91032 | 1.54711 | 2.4733 | 71.22 | -0.2451 | -0.0175 | 0.2275 | 887.9632 | 0.139091 | -417.951861 | -417.945317 | -417.944373 | -417.982516 | 26.914 | OC1C2CC3CN=C1N23 | OC1C2=NCC3CC1N23 | false | CC1C2CCC3CC1C32 | C1N=C2CC3CC1N23 | 124.143 | 32.3408 | -0.7841 | 3 | 1 |
93,924 | 3.09737 | 1.13814 | 0.91618 | 5.4521 | 74.59 | -0.2444 | 0.0223 | 0.2667 | 1,303.1724 | 0.172816 | -440.338394 | -440.329682 | -440.328738 | -440.37273 | 32.647 | CC1CCC([NH2+]1)C([O-])=O | CC1CCC(C(=O)[O-])[NH2+]1 | false | CC1CCC(C(C)C)C1 | C1CC[NH2+]C1 | 129.159 | 29.4164 | -2.1494 | 2 | 1 |
83,377 | 2.64589 | 1.71678 | 1.53898 | 1.3992 | 81.87 | -0.2249 | 0.0756 | 0.3005 | 1,001.126 | 0.184467 | -387.02471 | -387.017301 | -387.016357 | -387.055948 | 31.194 | CC1C2COC11CCC21 | CC1C2COC13CCC23 | false | CC1C2CCC13CCC23 | C1OC23CCC2C1C3 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
47,445 | 3.00558 | 1.40719 | 1.03468 | 3.6811 | 76.26 | -0.2267 | 0.0645 | 0.2912 | 1,168.4334 | 0.16191 | -419.23898 | -419.230706 | -419.229761 | -419.272545 | 30.928 | O=C1NCCN1C1CC1 | O=C1NCCN1C1CC1 | true | CC1CCCC1C1CC1 | O=C1NCCN1C1CC1 | 126.159 | 33.1267 | 0.174 | 1 | 1 |
16,762 | 5.57984 | 1.50373 | 1.3047 | 2.9874 | 61.22 | -0.2524 | 0.0118 | 0.2642 | 921.8053 | 0.119573 | -399.790481 | -399.783505 | -399.782561 | -399.821891 | 25.998 | OCC1=NC2CC2O1 | OCC1=NC2CC2O1 | true | CCC1CC2CC2C1 | C1=NC2CC2O1 | 113.116 | 27.7988 | -0.4517 | 3 | 1 |
28,843 | 3.19903 | 1.44544 | 1.1002 | 5.0082 | 76.75 | -0.2337 | -0.0739 | 0.1598 | 1,052.2386 | 0.102333 | -432.90251 | -432.894995 | -432.894051 | -432.934498 | 28.525 | NC1=NC=CC(=O)N=C1 | Nc1cnc(=O)ccn1 | false | CC1CCCC(C)CC1 | O=c1ccnccn1 | 123.115 | 32.7144 | -0.581 | 4 | 1 |
95,207 | 2.46214 | 1.61275 | 1.16356 | 2.7942 | 80.86 | -0.2469 | 0.0634 | 0.3102 | 1,136.4993 | 0.196936 | -404.346259 | -404.33788 | -404.336935 | -404.378827 | 33.865 | CC1CCC2NC2C1O | CC1CCC2NC2C1O | true | CC1CCC2CC2C1C | C1CCC2NC2C1 | 127.187 | 35.1165 | 0.1176 | 2 | 2 |
13,850 | 4.02779 | 1.79482 | 1.39849 | 5.4163 | 58.15 | -0.2366 | 0.0022 | 0.2388 | 851.0079 | 0.10957 | -415.906784 | -415.89992 | -415.898976 | -415.938378 | 24.986 | [O-]C(=O)C1CNC=[NH+]1 | O=C([O-])C1CNC=[NH+]1 | false | CC(C)C1CCCC1 | C1=[NH+]CCN1 | 114.104 | 23.8244 | -4.183 | 3 | 2 |
96,741 | 2.92759 | 0.88144 | 0.71519 | 1.5332 | 69.82 | -0.2617 | -0.0318 | 0.2298 | 1,510.8503 | 0.119744 | -475.047099 | -475.037057 | -475.036113 | -475.083855 | 33.021 | CN=C(CC=O)OC=O | CN=C(CC=O)OC=O | true | CCCC(CC)CCC | 129.115 | 31.189 | -0.2233 | 4 | 0 | |
126,025 | 2.00967 | 1.87171 | 1.0096 | 5.0043 | 73.19 | -0.2389 | -0.0704 | 0.1685 | 1,113.9135 | 0.112493 | -453.964835 | -453.956596 | -453.955652 | -453.998307 | 29.243 | CC1COC2=C1N=NO2 | CC1COc2onnc21 | false | CC1CCC2CCCC12 | C1Cc2nnoc2O1 | 126.115 | 28.208 | 0.5655 | 4 | 0 |
69,152 | 2.941 | 1.69251 | 1.31027 | 4.1367 | 68.46 | -0.2466 | -0.0296 | 0.217 | 976.87 | 0.124141 | -437.865855 | -437.858464 | -437.85752 | -437.8975 | 28.719 | CC12OC1C(=O)N1CC21 | CC12OC1C(=O)N1CC12 | false | CC1C2CC2C2(C)CC12 | O=C1C2OC2C2CN12 | 125.127 | 28.779 | -0.6317 | 2 | 0 |
71,355 | 2.89731 | 1.90699 | 1.51698 | 1.5475 | 81.9 | -0.224 | 0.0916 | 0.3156 | 948.7848 | 0.173102 | -365.939528 | -365.932451 | -365.931507 | -365.970729 | 29.571 | CC12CC3C1C1CN1C23 | CC12CC3C1C1CN1C32 | false | CC12CC3C1C1CC1C32 | C1C2C3C1C2N1CC31 | 121.183 | 33.986 | 0.7088 | 1 | 0 |
100,391 | 1.78768 | 1.36634 | 0.95041 | 1.1563 | 78.81 | -0.2582 | -0.0439 | 0.2143 | 1,330.3395 | 0.166851 | -440.295835 | -440.285149 | -440.284205 | -440.331994 | 37.51 | CCC(C)(OC=N)C=O | CCC(C)(C=O)OC=N | false | CCCC(C)(CC)CC | 129.159 | 34.6287 | 0.97767 | 3 | 1 | |
19,521 | 3.66006 | 1.60755 | 1.51971 | 1.7476 | 71.75 | -0.2309 | 0.0144 | 0.2454 | 918.8538 | 0.155432 | -347.792821 | -347.785514 | -347.78457 | -347.824483 | 28.362 | OCC1C2CC=CC12 | OCC1C2C=CCC21 | false | CCC1C2CCCC12 | C1=CC2CC2C1 | 110.156 | 31.3128 | 0.8008 | 1 | 1 |
8,372 | 5.13315 | 1.33216 | 1.2323 | 4.1902 | 65.68 | -0.2698 | 0.0112 | 0.281 | 1,005.7179 | 0.129508 | -383.75566 | -383.748144 | -383.7472 | -383.787468 | 28.121 | CC1CC11CC(=O)O1 | CC1CC12CC(=O)O2 | false | CC1CC2(C1)CC2C | O=C1CC2(CC2)O1 | 112.128 | 27.221 | 0.7119 | 2 | 0 |
97,884 | 4.80138 | 0.57049 | 0.52184 | 3.4821 | 82.28 | -0.2383 | -0.0109 | 0.2273 | 2,111.645 | 0.155013 | -423.008314 | -422.997146 | -422.996202 | -423.048265 | 37.322 | CCC#CCC(=O)CO | CCC#CCC(=O)CO | true | CCCCCC(C)CC | 126.155 | 34.7768 | 0.3513 | 2 | 1 | |
106,283 | 2.8196 | 1.29446 | 1.06319 | 1.2918 | 79.59 | -0.2486 | 0.0841 | 0.3327 | 1,226.8683 | 0.180752 | -424.174991 | -424.165451 | -424.164507 | -424.209031 | 36.01 | COC12CC(C)(C1)C2O | COC12CC(C)(C1)C2O | true | CCC12CC(C)(C1)C2C | C1C2CC1C2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
111,185 | 2.85293 | 1.23301 | 0.97991 | 2.3144 | 74.37 | -0.2589 | 0.0126 | 0.2715 | 1,211.7945 | 0.136159 | -417.927651 | -417.919443 | -417.918499 | -417.960985 | 30.134 | COC1C2NC1C2C#N | COC1C2NC1C2C#N | true | CCC1C2CC1C2CC | C1C2CC1N2 | 124.143 | 30.6117 | -0.50482 | 3 | 1 |
31,720 | 4.01816 | 0.96804 | 0.82771 | 0.8386 | 75.92 | -0.2062 | 0.0096 | 0.2158 | 1,421.4664 | 0.147153 | -439.118239 | -439.109044 | -439.108099 | -439.153541 | 32.292 | CCC1=NC(OC)=CO1 | CCc1nc(OC)co1 | false | CCC1CCC(CC)C1 | c1cocn1 | 127.143 | 32.433 | 1.2456 | 3 | 0 |
127,083 | 2.03577 | 1.47413 | 1.03177 | 4.8569 | 76.75 | -0.2233 | -0.0566 | 0.1666 | 1,199.0282 | 0.133223 | -451.315147 | -451.304876 | -451.303932 | -451.350946 | 35.65 | CN(C)C1=C(N)ON=N1 | CN(C)c1nnoc1N | false | CC(C)C1CCCC1C | c1conn1 | 128.135 | 33.0374 | -0.2822 | 5 | 1 |
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