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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
24,798 | 3.80322 | 1.28062 | 0.95803 | 6.9569 | 78.49 | -0.2339 | -0.0663 | 0.1676 | 1,130.0061 | 0.09062 | -411.782551 | -411.77499 | -411.774046 | -411.815394 | 27.79 | N=C1N=CNC(=N1)C#C | C#Cc1nc(=N)nc[nH]1 | false | CCC1CCCC(C)C1 | N=c1nc[nH]cn1 | 120.115 | 30.1724 | -0.73453 | 3 | 2 |
52,563 | 4.18609 | 0.60501 | 0.53381 | 5.1869 | 81.39 | -0.274 | -0.0632 | 0.2107 | 1,973.3489 | 0.121198 | -400.761648 | -400.751322 | -400.750378 | -400.800157 | 33.73 | CC#CC(=O)CCC#N | CC#CC(=O)CCC#N | true | CCCCC(C)CCC | 121.139 | 33.304 | 0.88258 | 2 | 0 | |
42,701 | 4.32062 | 1.64066 | 1.51919 | 2.2349 | 67.36 | -0.2426 | -0.0117 | 0.2309 | 853.7079 | 0.1151 | -420.58019 | -420.574588 | -420.573644 | -420.610105 | 23.663 | O=C1C2C3OC4C3C1C24 | O=C1C2C3OC4C3C1C42 | false | CC1C2C3CC4C3C1C42 | O=C1C2C3OC4C3C1C42 | 122.123 | 27.628 | -0.1715 | 2 | 0 |
78 | 10.68182 | 4.39532 | 3.17969 | 2.329 | 35.5 | -0.2669 | 0.0575 | 0.3244 | 398.5908 | 0.079271 | -284.385189 | -284.379361 | -284.378417 | -284.414085 | 19.084 | COC(N)=O | COC(N)=O | true | CCC(C)C | 75.067 | 16.5924 | -0.2885 | 2 | 1 | |
119,528 | 4.17367 | 0.99931 | 0.8962 | 1.4918 | 80.69 | -0.2277 | 0.0083 | 0.236 | 1,357.4596 | 0.171449 | -403.119686 | -403.11105 | -403.110106 | -403.1534 | 32.431 | COCC12CC=CC1N2 | COCC12CC=CC1N2 | true | CCCC12CCCC1C2 | C1=CC2NC2C1 | 125.171 | 35.2877 | 0.3033 | 2 | 1 |
126,503 | 2.93895 | 1.01097 | 0.79776 | 3.2917 | 82.65 | -0.24 | -0.0018 | 0.2382 | 1,487.6039 | 0.170358 | -403.16439 | -403.154849 | -403.153905 | -403.19994 | 33.923 | CCCC1=C(C)C=NO1 | CCCc1oncc1C | false | CCCC1CCCC1C | c1cnoc1 | 125.171 | 35.235 | 1.93552 | 2 | 0 |
52,904 | 2.03049 | 1.0404 | 0.7585 | 2.9559 | 86.06 | -0.2313 | -0.0183 | 0.213 | 1,544.3664 | 0.155907 | -385.865347 | -385.854993 | -385.854049 | -385.902709 | 35.688 | CC#CC1(CC=O)CC1 | CC#CC1(CC=O)CC1 | true | CCCC1(CCC)CC1 | C1CC1 | 122.167 | 35.798 | 1.3789 | 1 | 0 |
24,623 | 4.05556 | 1.38083 | 1.13167 | 2.1321 | 84.51 | -0.1957 | 0.054 | 0.2497 | 1,092.3012 | 0.14946 | -364.797368 | -364.790043 | -364.789098 | -364.829407 | 29.205 | C1CC11CC2=CC=CN12 | c1cc2n(c1)C1(CC1)C2 | false | C1CC2CC3(CC3)C2C1 | c1cc2n(c1)C1(CC1)C2 | 119.167 | 35.344 | 1.5333 | 1 | 0 |
4,204 | 5.35329 | 1.68876 | 1.51456 | 1.3376 | 64.76 | -0.2333 | 0.0107 | 0.244 | 821.6884 | 0.107914 | -378.597348 | -378.591085 | -378.590141 | -378.627638 | 24.508 | ON=C1C2C3C1CN23 | ON=C1C2CN3C1C23 | false | CCC1C2CC3C1C23 | N=C1C2CN3C1C23 | 110.116 | 26.9935 | -0.4872 | 3 | 1 |
42,539 | 4.42753 | 1.21586 | 1.11733 | 2.8249 | 71.36 | -0.263 | -0.0272 | 0.2357 | 1,048.7176 | 0.10171 | -399.529336 | -399.522453 | -399.521509 | -399.560766 | 26.518 | O=C1C2C3C1CC23C#N | N#CC12CC3C(=O)C1C32 | false | CCC12CC3C(C)C1C32 | O=C1C2CC3C1C23 | 119.123 | 28.14 | 0.34498 | 2 | 0 |
28,287 | 4.99623 | 1.31523 | 1.18917 | 2.7355 | 71.45 | -0.2 | -0.0011 | 0.1989 | 1,013.4319 | 0.114944 | -416.77599 | -416.769422 | -416.768477 | -416.80676 | 26.51 | OC1=CN2C3CC3C2=N1 | Oc1cn2c(n1)C1CC12 | false | CC1CC2C(C1)C1CC21 | c1cn2c(n1)C1CC12 | 122.127 | 30.2868 | 0.6307 | 3 | 1 |
109,729 | 1.94376 | 1.58375 | 1.05957 | 6.2924 | 75.42 | -0.2397 | 0.029 | 0.2687 | 1,200.3204 | 0.171593 | -440.307734 | -440.298426 | -440.297481 | -440.342051 | 34.614 | CC1C(C[NH3+])C1C([O-])=O | CC1C(C[NH3+])C1C(=O)[O-] | false | CCC1C(C)C1C(C)C | C1CC1 | 129.159 | 28.9061 | -2.1397 | 2 | 1 |
104,033 | 2.81151 | 1.26756 | 1.1488 | 1.937 | 80.58 | -0.2235 | 0.0663 | 0.2898 | 1,200.1781 | 0.194647 | -404.330107 | -404.321148 | -404.320204 | -404.363367 | 35.346 | CCC1(O)CC2CN2C1 | CCC1(O)CC2CN2C1 | true | CCC1(C)CC2CC2C1 | C1CC2CN2C1 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
38,021 | 4.13026 | 1.60177 | 1.26547 | 2.7077 | 75.25 | -0.214 | -0.0107 | 0.2033 | 961.1558 | 0.12779 | -396.932286 | -396.925843 | -396.924899 | -396.963179 | 25.78 | C1C2N=C3CN=CN3C12 | C1=NCC2=NC3CC3N12 | false | C1CC2CC3CC3C2C1 | C1=NCC2=NC3CC3N12 | 121.143 | 34.826 | -0.1167 | 3 | 0 |
110,389 | 4.25715 | 1.04221 | 0.96592 | 2.1348 | 79.4 | -0.237 | 0.0754 | 0.3124 | 1,293.6131 | 0.171064 | -403.050241 | -403.042075 | -403.04113 | -403.083063 | 31.955 | CCC1C2C3C(O)C2N13 | CCC1C2C3C(O)C2N13 | true | CCC1C2C3C(C)C2C13 | C1C2C3CN2C13 | 125.171 | 32.9908 | -0.1779 | 2 | 1 |
102,223 | 2.65481 | 1.0826 | 0.80429 | 3.0348 | 79.53 | -0.2402 | -0.0213 | 0.2189 | 1,443.3494 | 0.157466 | -456.379989 | -456.369479 | -456.368535 | -456.417669 | 36.009 | CN=C(CO)NC(C)=O | CN=C(CO)NC(C)=O | true | CCC(CC)CC(C)C | 130.147 | 34.2615 | -0.8569 | 3 | 2 | |
49,555 | 3.78121 | 1.31132 | 1.22166 | 1.2748 | 68.66 | -0.2469 | -0.0354 | 0.2115 | 1,037.086 | 0.136885 | -458.939927 | -458.932577 | -458.931632 | -458.972029 | 28.152 | O=CC1C2CC1OCO2 | O=CC1C2CC1OCO2 | true | CCC1C2CCCC1C2 | C1OC2CC(C2)O1 | 128.127 | 28.784 | -0.0533 | 3 | 0 |
133,814 | 3.65198 | 2.79108 | 2.08318 | 1.9278 | 73.02 | -0.1927 | -0.0475 | 0.1451 | 682.0696 | 0.118677 | -325.361867 | -325.355627 | -325.354682 | -325.391543 | 25.595 | C1N2C3C4=CCC13C24 | C1=C2C3N4CC3(C1)C24 | false | C1CC23CC4C2C1C43 | C1=C2C3N4CC3(C1)C24 | 105.14 | 29.415 | 0.3829 | 1 | 0 |
90,160 | 3.37792 | 1.46762 | 1.32153 | 1.6175 | 78.5 | -0.2157 | 0.0668 | 0.2825 | 1,046.9279 | 0.172456 | -403.088565 | -403.080838 | -403.079894 | -403.1203 | 30.927 | CN1CC23CC12COC3 | CN1CC23COCC12C3 | false | CC1CC23CCCC12C3 | C1NC23COCC12C3 | 125.171 | 33.23 | 0.0909 | 2 | 0 |
52,519 | 2.66444 | 0.93095 | 0.74542 | 5.827 | 75.08 | -0.2533 | -0.0781 | 0.1753 | 1,498.486 | 0.107797 | -457.753479 | -457.743376 | -457.742431 | -457.79103 | 33.46 | CC#CC(=O)C(O)C=O | CC#CC(=O)C(O)C=O | true | CCCC(C)C(C)CC | 126.111 | 30.5278 | -0.8614 | 3 | 1 | |
48,684 | 3.85255 | 1.20484 | 1.06678 | 1.6459 | 63.84 | -0.2592 | -0.057 | 0.2022 | 1,084.9629 | 0.100788 | -473.846365 | -473.838811 | -473.837866 | -473.878721 | 27.711 | O=CC12CNC(=O)C1O2 | O=CC12CNC(=O)C1O2 | true | CCC12CCC(C)C1C2 | O=C1NCC2OC12 | 127.099 | 26.6777 | -1.5473 | 3 | 1 |
47,916 | 2.26227 | 1.85507 | 1.27797 | 3.5868 | 69.72 | -0.2448 | 0.0413 | 0.2861 | 1,023.167 | 0.149351 | -476.21812 | -476.210328 | -476.209384 | -476.250424 | 30.037 | N=C1OCCOCCO1 | N=C1OCCOCCO1 | true | CC1CCCCCCC1 | N=C1OCCOCCO1 | 131.131 | 30.4497 | -0.01543 | 4 | 1 |
107,039 | 3.90311 | 1.11874 | 0.99696 | 1.6679 | 83.66 | -0.2407 | 0.0048 | 0.2455 | 1,294.1716 | 0.181847 | -387.091591 | -387.082596 | -387.081652 | -387.125121 | 34.471 | CCC12OC1C(C)C=C2 | CCC12C=CC(C)C1O2 | false | CCC12CCC(C)C1C2 | C1=CC2OC2C1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
66,273 | 2.04627 | 1.66164 | 1.42981 | 5.4882 | 69 | -0.2519 | -0.0071 | 0.2448 | 1,008.6071 | 0.126121 | -434.1152 | -434.106676 | -434.105732 | -434.14833 | 31.283 | NC1(CCNC1=O)C#N | N#CC1(N)CCNC1=O | false | CCC1(C)CCCC1C | O=C1CCCN1 | 125.131 | 30.1581 | -1.27262 | 3 | 2 |
38,375 | 2.00065 | 1.99954 | 1.24868 | 1.4428 | 83.83 | -0.2385 | 0.0722 | 0.3107 | 1,110.2763 | 0.209301 | -388.289528 | -388.281506 | -388.280562 | -388.321708 | 32.577 | C1C2CCCCCC1O2 | C1CCC2CC(CC1)O2 | false | C1CCC2CC(CC1)C2 | C1CCC2CC(CC1)O2 | 126.199 | 36.363 | 2.108 | 1 | 0 |
3,348 | 5.57608 | 2.7894 | 2.06748 | 1.4778 | 63.53 | -0.2261 | 0.0098 | 0.2359 | 642.373 | 0.12671 | -308.486071 | -308.48036 | -308.479416 | -308.515392 | 22.194 | C1CC2=CCOC12 | C1=C2CCC2OC1 | false | C1CC2CCC2C1 | C1=C2CCC2OC1 | 96.129 | 27.057 | 1.1054 | 1 | 0 |
118,661 | 3.05272 | 0.77659 | 0.64743 | 5.1922 | 77.78 | -0.268 | 0.0381 | 0.306 | 1,763.5401 | 0.168075 | -440.271894 | -440.260905 | -440.259961 | -440.309443 | 36.517 | COCC(COC)C#N | COCC(C#N)COC | false | CCCC(CC)CCC | 129.159 | 32.855 | 0.41898 | 3 | 0 | |
109,387 | 3.18445 | 1.13921 | 0.927 | 2.9805 | 80.06 | -0.2293 | -0.0234 | 0.206 | 1,279.6801 | 0.159833 | -423.011439 | -423.002749 | -423.001805 | -423.044859 | 32.575 | OCC1=CCOCC=C1 | OCC1=CCOCC=C1 | true | CCC1CCCCCC1 | C1=CCOCC=C1 | 126.155 | 35.1278 | 0.4915 | 2 | 1 |
113,648 | 3.14876 | 0.97263 | 0.93142 | 2.5898 | 71.81 | -0.2467 | -0.0892 | 0.1575 | 1,334.4321 | 0.132696 | -458.951355 | -458.941889 | -458.940945 | -458.986771 | 32.69 | COC1CC1C(=O)C=O | COC1CC1C(=O)C=O | true | CCC(C)C1CC1CC | C1CC1 | 128.127 | 29.975 | -0.2107 | 3 | 0 |
71,626 | 2.68072 | 1.70594 | 1.61106 | 0.1047 | 78.86 | -0.2096 | 0.0924 | 0.302 | 972.2344 | 0.172626 | -403.086467 | -403.079016 | -403.078072 | -403.11788 | 30.468 | CC12CC3C1OCCN23 | CC12CC3C1OCCN32 | false | CC12CC3C1CCCC32 | C1CN2C3CC2C3O1 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
6,791 | 4.88209 | 0.83568 | 0.80633 | 5.2312 | 64.8 | -0.2466 | 0.0211 | 0.2676 | 1,434.7554 | 0.154561 | -418.274516 | -418.265425 | -418.264481 | -418.309485 | 31.691 | NCC[NH2+]CC([O-])=O | NCC[NH2+]CC(=O)[O-] | false | CCCCCC(C)C | 118.136 | 25.7208 | -3.7416 | 3 | 2 | |
70,657 | 2.46632 | 1.63137 | 1.21371 | 3.7935 | 68.56 | -0.2814 | 0.0086 | 0.2899 | 1,029.4415 | 0.124559 | -437.878112 | -437.870251 | -437.869307 | -437.910448 | 29.958 | OC12CC1COC2C#N | N#CC1OCC2CC21O | false | CCC1CCC2CC12C | C1OCC2CC12 | 125.127 | 28.4098 | -0.34022 | 3 | 1 |
22,206 | 2.03017 | 1.02506 | 0.80393 | 0.9344 | 90.94 | -0.225 | -0.0192 | 0.2058 | 1,543.9695 | 0.167118 | -403.095682 | -403.084381 | -403.083437 | -403.134309 | 39.068 | CC#CC(=NO)C(C)C | CC#CC(=NO)C(C)C | true | CCCC(CC)C(C)C | 125.171 | 37.5095 | 1.4959 | 2 | 1 | |
81,253 | 3.02787 | 1.52623 | 1.4084 | 2.4373 | 71.68 | -0.2501 | 0.0689 | 0.319 | 982.4561 | 0.149964 | -438.979557 | -438.972498 | -438.971554 | -439.011037 | 28.623 | OC1C2NC11COCC21 | OC1C2NC13COCC23 | false | CC1C2CC13CCCC23 | C1OCC23CC(N2)C13 | 127.143 | 29.9705 | -1.2821 | 3 | 2 |
97,882 | 3.74482 | 0.62133 | 0.56791 | 2.218 | 86.3 | -0.2424 | 0.0258 | 0.2681 | 2,032.0436 | 0.168826 | -403.130387 | -403.119572 | -403.118628 | -403.168667 | 36.995 | CCC#CCC(=N)OC | CCC#CCC(=N)OC | true | CCCCCC(C)CC | 125.171 | 37.4197 | 1.41357 | 2 | 1 | |
39,571 | 3.52434 | 1.64471 | 1.17566 | 1.8779 | 69.34 | -0.2482 | -0.001 | 0.2472 | 991.0151 | 0.127049 | -437.878177 | -437.871589 | -437.870645 | -437.909118 | 26.144 | C1OC2OC=NC2C=C1 | C1=CC2N=COC2OC1 | false | C1CCC2CCCC2C1 | C1=CC2N=COC2OC1 | 125.127 | 32.245 | 0.326 | 3 | 0 |
26,746 | 2.99667 | 1.49405 | 1.02294 | 3.4972 | 85.1 | -0.198 | 0.0473 | 0.2453 | 1,186.18 | 0.159933 | -382.090785 | -382.081816 | -382.080871 | -382.125579 | 31.947 | CC1=C(C)N2CCC2=N1 | Cc1nc2n(c1C)CC2 | false | CC1CC2CCC2C1C | c1cn2c(n1)CC2 | 122.171 | 35.405 | 1.05604 | 2 | 0 |
107,298 | 3.4962 | 1.28001 | 1.14072 | 2.2066 | 71.18 | -0.2339 | 0.0529 | 0.2868 | 1,102.8646 | 0.148307 | -438.99149 | -438.983749 | -438.982805 | -439.023893 | 30.081 | OCC12NC1C1OCC21 | OCC12NC1C1OCC12 | false | CCC12CC1C1CCC12 | C1OC2C1C1NC12 | 127.143 | 29.9705 | -1.2821 | 3 | 2 |
73,594 | 2.1923 | 1.61538 | 1.28932 | 4.3073 | 83.04 | -0.2762 | 0.0324 | 0.3087 | 1,097.5814 | 0.172599 | -366.043521 | -366.035073 | -366.034129 | -366.076278 | 32.65 | CC12CCCC1C2C#N | CC12CCCC1C2C#N | true | CCC1C2CCCC12C | C1CC2CC2C1 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
127,948 | 2.63928 | 1.61148 | 1.0069 | 3.7021 | 74.46 | -0.2207 | -0.0363 | 0.1844 | 1,114.6837 | 0.114236 | -450.147933 | -450.139909 | -450.138965 | -450.180717 | 29.437 | CN=C1NN=CNC1=O | CN=c1[nH]nc[nH]c1=O | false | CCC1CCCCC1C | N=c1[nH]nc[nH]c1=O | 126.119 | 30.6954 | -1.3715 | 3 | 2 |
109,640 | 2.1953 | 1.31976 | 1.06526 | 5.6182 | 70.29 | -0.2506 | 0.0146 | 0.2652 | 1,189.8357 | 0.134092 | -455.110125 | -455.100298 | -455.099354 | -455.144815 | 35.022 | COC1C(O)C1(N)C#N | COC1C(O)C1(N)C#N | true | CCC1C(C)C1(C)CC | C1CC1 | 128.131 | 29.3352 | -1.40302 | 4 | 2 |
62,530 | 2.48929 | 1.38588 | 1.1585 | 3.9627 | 69.39 | -0.2915 | -0.0171 | 0.2744 | 1,101.7424 | 0.122587 | -437.927472 | -437.91853 | -437.917586 | -437.961153 | 32.025 | CC1(C)C(OC1=O)C#N | CC1(C)C(=O)OC1C#N | false | CCC1CC(C)C1(C)C | O=C1CCO1 | 125.127 | 29.274 | 0.46158 | 3 | 0 |
106,581 | 2.74493 | 1.44195 | 1.27471 | 1.6743 | 75.28 | -0.234 | 0.0043 | 0.2383 | 1,089.7997 | 0.158059 | -422.980358 | -422.971792 | -422.970847 | -423.013343 | 33.094 | CCC12OC(C=C1)C2O | CCC12C=CC(O1)C2O | false | CCC12CCC(C1)C2C | C1=CC2CC1O2 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
32,078 | 3.58055 | 1.14473 | 0.87685 | 2.0971 | 78.69 | -0.2377 | -0.0418 | 0.1959 | 1,293.7379 | 0.136278 | -418.057469 | -418.04869 | -418.047746 | -418.092037 | 31.078 | CC1=NC(CO)=CN=C1 | Cc1cncc(CO)n1 | false | CCC1CCCC(C)C1 | c1cnccn1 | 124.143 | 32.6918 | 0.27732 | 3 | 1 |
90,877 | 2.69923 | 1.72573 | 1.53939 | 0.7278 | 77.52 | -0.222 | 0.072 | 0.294 | 966.213 | 0.173817 | -403.106614 | -403.099311 | -403.098367 | -403.137923 | 30.295 | OC1CC2CC3C2N3C1 | OC1CC2CC3C2N3C1 | true | CC1CC2CC3C(C1)C23 | C1CC2CC3C2N3C1 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
63,808 | 3.21284 | 1.39995 | 1.37067 | 2.1518 | 80.81 | -0.2252 | 0.0686 | 0.2939 | 1,065.1785 | 0.182791 | -387.04046 | -387.032586 | -387.031642 | -387.072279 | 32.331 | CC1(C)CC2C3OC2C13 | CC1(C)CC2C3OC2C31 | false | CC1(C)CC2C3CC2C31 | C1CC2C3OC2C13 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
40,471 | 3.77096 | 1.34276 | 1.23583 | 1.5907 | 79.62 | -0.2288 | 0.0796 | 0.3084 | 1,081.3126 | 0.159583 | -385.784298 | -385.776982 | -385.776038 | -385.816283 | 29.494 | C1CC1C12OC3C1CC23 | C1CC1C12OC3C1CC32 | false | C1CC1C12CC3C1CC32 | C1CC1C12OC3C1CC32 | 122.167 | 31.925 | 1.1837 | 1 | 0 |
65,919 | 3.29567 | 1.14922 | 1.12938 | 0.0967 | 77.82 | -0.2347 | 0.0681 | 0.3028 | 1,212.3382 | 0.182057 | -424.191458 | -424.182394 | -424.18145 | -424.226171 | 33.339 | CC1(CCO1)C1CCO1 | CC1(C2CCO2)CCO1 | false | CC1(C2CCC2)CCC1 | C1CC(C2CCO2)O1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
15,398 | 3.88423 | 1.06876 | 0.90397 | 4.0207 | 65.99 | -0.2666 | 0.0116 | 0.2783 | 1,236.2147 | 0.130511 | -379.898223 | -379.889798 | -379.888853 | -379.931926 | 29.623 | OCCC1NC1C#N | N#CC1NC1CCO | false | CCCC1CC1CC | C1CN1 | 112.132 | 28.0275 | -0.76722 | 3 | 2 |
113,981 | 3.25869 | 0.73529 | 0.6448 | 3.3223 | 84.66 | -0.2375 | 0.0339 | 0.2715 | 1,755.376 | 0.181713 | -383.259589 | -383.249603 | -383.248659 | -383.295509 | 35.813 | CCN1CC1CCC#N | CCN1CC1CCC#N | true | CCCCC1CC1CC | C1CN1 | 124.187 | 35.882 | 0.99428 | 2 | 0 |
61,436 | 2.89296 | 1.08314 | 0.83184 | 4.823 | 65.76 | -0.2546 | 0.0077 | 0.2624 | 1,328.0196 | 0.135407 | -492.358862 | -492.349308 | -492.348364 | -492.394063 | 34.815 | NC(=O)CC(O)C(N)=O | NC(=O)CC(O)C(N)=O | true | CC(C)CC(C)C(C)C | 132.119 | 29.0126 | -2.292 | 3 | 3 | |
12,976 | 2.87226 | 2.73293 | 1.6775 | 2.7414 | 67.23 | -0.2408 | -0.0516 | 0.1892 | 781.1677 | 0.11942 | -362.671302 | -362.664433 | -362.663489 | -362.702115 | 26.167 | CC12CN1C=CC2=O | CC12CN1C=CC2=O | true | CC1CCC2CC12C | O=C1C=CN2CC12 | 109.128 | 29.258 | 0.1571 | 2 | 0 |
83,495 | 2.91981 | 1.52076 | 1.47312 | 3.4616 | 72.07 | -0.2512 | 0.0317 | 0.2829 | 977.6111 | 0.150646 | -439.11065 | -439.103375 | -439.102431 | -439.142035 | 29.401 | OC1C2CCC1C(=N)O2 | N=C1OC2CCC1C2O | false | CC1CC2CCC1C2C | N=C1OC2CCC1C2 | 127.143 | 31.3305 | 0.13337 | 3 | 2 |
115,870 | 2.42755 | 1.40497 | 1.03652 | 1.1586 | 77.82 | -0.2523 | 0.0779 | 0.3303 | 1,218.0703 | 0.18226 | -424.226975 | -424.217828 | -424.216884 | -424.260704 | 34.721 | CC12OC1CCC2CO | CC12OC1CCC2CO | true | CCC1CCC2CC12C | C1CC2OC2C1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
78,116 | 2.67638 | 1.29131 | 1.06803 | 2.3682 | 79.3 | -0.2394 | 0.0741 | 0.3135 | 1,228.2807 | 0.17957 | -424.198283 | -424.1885 | -424.187556 | -424.231873 | 37.973 | CC1C2C1(O)CC2(C)O | CC1C2C(C)(O)CC12O | false | CC1C2C(C)(C)CC12C | C1CC2CC12 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
133,496 | 3.59759 | 0.74907 | 0.70244 | 3.7662 | 54.78 | -0.2591 | 0.0223 | 0.2814 | 1,521.4903 | 0.107718 | -585.499462 | -585.489904 | -585.488959 | -585.536264 | 32.729 | NC(=O)CCC(F)(F)F | NC(=O)CCC(F)(F)F | true | CC(C)CCC(C)(C)C | 141.092 | 24.4834 | 0.8142 | 1 | 1 | |
14,257 | 4.17897 | 1.63563 | 1.4627 | 3.5747 | 64.67 | -0.2365 | -0.015 | 0.2215 | 879.0571 | 0.130164 | -383.727732 | -383.720526 | -383.719582 | -383.75941 | 27.436 | OC1CC2C1CC2=O | O=C1CC2C(O)CC12 | false | CC1CC2C(C)CC12 | O=C1CC2CCC12 | 112.128 | 27.2278 | -0.0438 | 2 | 1 |
106,734 | 2.46976 | 1.58875 | 1.17237 | 0.9911 | 83.98 | -0.2253 | 0.0219 | 0.2471 | 1,143.0425 | 0.181547 | -387.081716 | -387.072675 | -387.07173 | -387.115001 | 34.823 | COC12CC1(C)C=CC2 | COC12CC=CC1(C)C2 | false | CCC12CCCC1(C)C2 | C1=CC2CC2C1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
113,843 | 4.02918 | 0.80758 | 0.73082 | 3.0099 | 76.38 | -0.2407 | 0.0745 | 0.3152 | 1,558.6754 | 0.170589 | -440.226532 | -440.217057 | -440.216113 | -440.261881 | 35.07 | OCC1NC1C1CC1O | OCC1NC1C1CC1O | true | CCC1CC1C1CC1C | C1CC1C1CN1 | 129.159 | 31.9113 | -1.3001 | 3 | 3 |
100,438 | 6.39859 | 0.47752 | 0.45439 | 3.3456 | 94.18 | -0.2389 | -0.0231 | 0.2159 | 2,354.1665 | 0.133113 | -421.775607 | -421.764973 | -421.764029 | -421.81448 | 36.165 | CC#CC#CC(O)CO | CC#CC#CC(O)CO | true | CCCCCC(C)CC | 124.139 | 34.3186 | -0.6337 | 2 | 2 | |
47,946 | 2.12869 | 1.82637 | 1.23598 | 4.2892 | 70.98 | -0.2731 | 0.0284 | 0.3016 | 1,064.7032 | 0.161499 | -460.206251 | -460.198304 | -460.197359 | -460.23878 | 30.572 | O=C1OCCCCCO1 | O=C1OCCCCCO1 | true | CC1CCCCCCC1 | O=C1OCCCCCO1 | 130.143 | 31.151 | 1.3235 | 3 | 0 |
111,571 | 3.18118 | 1.43057 | 1.21199 | 2.9263 | 73.83 | -0.236 | 0.0736 | 0.3096 | 1,065.5239 | 0.161189 | -422.968963 | -422.961648 | -422.960704 | -423.000849 | 29.381 | OCC1C2CC3C2OC13 | OCC1C2CC3C1OC23 | false | CCC1C2CC3C1CC23 | C1C2CC3C1OC23 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
55,810 | 3.6578 | 1.20304 | 1.04304 | 4.1112 | 71.47 | -0.2474 | 0.0157 | 0.2631 | 1,161.4382 | 0.149469 | -439.116388 | -439.108552 | -439.107608 | -439.149187 | 30.079 | [O-]C(=O)CC1C2CC1[NH2+]2 | O=C([O-])CC1C2CC1[NH2+]2 | false | CC(C)CC1C2CC1C2 | C1C2CC1[NH2+]2 | 127.143 | 27.2324 | -2.5395 | 2 | 1 |
100,446 | 3.72157 | 0.62097 | 0.54714 | 3.5906 | 91.57 | -0.2511 | -0.0434 | 0.2077 | 2,064.5296 | 0.178772 | -387.095109 | -387.083735 | -387.08279 | -387.134308 | 38.937 | CCC(C)C#CC(C)=O | CCC(C)C#CC(C)=O | true | CCC(C)CCC(C)C | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
77,818 | 2.30666 | 1.53105 | 1.31488 | 2.5286 | 76.3 | -0.2389 | -0.0204 | 0.2184 | 1,087.0125 | 0.157843 | -423.041545 | -423.032706 | -423.031762 | -423.074869 | 33.221 | CC1C2C(=O)COC12C | CC1C2C(=O)COC12C | true | CC1CCC2(C)C(C)C12 | O=C1COC2CC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
12,743 | 3.17473 | 1.76739 | 1.47438 | 0.8847 | 77.82 | -0.2497 | 0.0498 | 0.2996 | 938.6184 | 0.152797 | -310.612622 | -310.604669 | -310.603724 | -310.644511 | 30.815 | CC12CC1CC2C#C | C#CC1CC2CC12C | false | CCC1CC2CC12C | C1CC2CC12 | 106.168 | 33.154 | 1.6657 | 0 | 0 |
97,780 | 2.53969 | 0.93512 | 0.7387 | 4.1278 | 83.19 | -0.2539 | 0.0047 | 0.2587 | 1,550.4646 | 0.13513 | -380.82897 | -380.81942 | -380.818476 | -380.865476 | 33.174 | CCC#CC1NC1C#N | CCC#CC1NC1C#N | true | CCCCC1CC1CC | C1CN1 | 120.155 | 34.3917 | 0.26378 | 2 | 1 |
46,106 | 3.34737 | 1.10953 | 0.90547 | 4.2363 | 71.85 | -0.2566 | 0.0386 | 0.2952 | 1,258.2074 | 0.123886 | -437.870267 | -437.861902 | -437.860957 | -437.904138 | 30.467 | N=C1OCC(CC#C)O1 | C#CCC1COC(=N)O1 | false | CCCC1CCC(C)C1 | N=C1OCCO1 | 125.127 | 32.0017 | 0.35987 | 3 | 1 |
95,316 | 2.54018 | 1.67343 | 1.39938 | 2.0177 | 76.61 | -0.2395 | 0.0735 | 0.3129 | 1,023.0232 | 0.186212 | -424.24821 | -424.240657 | -424.239713 | -424.279752 | 31.15 | OC1CCC2CC1CO2 | OC1CCC2CC1CO2 | true | CC1CCC2CCC1C2 | C1CC2COC(C1)C2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
131,406 | 6.05781 | 0.95408 | 0.87141 | 2.4019 | 66 | -0.2534 | -0.0215 | 0.2318 | 1,259.3682 | 0.101042 | -473.79064 | -473.78322 | -473.782276 | -473.823292 | 27.326 | OC1=NOC(=C1)C1CO1 | Oc1cc(C2CO2)on1 | false | CC1CCC(C2CC2)C1 | c1cc(C2CO2)on1 | 127.099 | 26.8608 | 0.4515 | 4 | 1 |
43,656 | 3.13722 | 1.32758 | 1.05069 | 4.1806 | 68.72 | -0.2825 | -0.047 | 0.2355 | 1,095.5389 | 0.088472 | -452.71836 | -452.710615 | -452.70967 | -452.751448 | 28.284 | N=C1OC(OC1=N)C#C | C#CC1OC(=N)C(=N)O1 | false | CCC1CC(C)C(C)C1 | N=C1OCOC1=N | 124.099 | 30.2444 | -0.05296 | 4 | 2 |
3,460 | 4.72941 | 2.693 | 2.68437 | 2.5516 | 53.1 | -0.2501 | -0.0147 | 0.2354 | 579.87 | 0.103121 | -344.440744 | -344.435338 | -344.434394 | -344.469853 | 20.729 | O=C1C2CCC1O2 | O=C1C2CCC1O2 | true | CC1C2CCC1C2 | O=C1C2CCC1O2 | 98.101 | 22.902 | 0.1167 | 2 | 0 |
25,421 | 6.93677 | 0.86017 | 0.76527 | 3.8683 | 85.04 | -0.2213 | -0.0377 | 0.1836 | 1,378.5467 | 0.101136 | -399.573024 | -399.565121 | -399.564177 | -399.605585 | 29.305 | O=CC1=CNC(=C1)C#C | C#Cc1cc(C=O)c[nH]1 | false | CCC1CCC(CC)C1 | c1cc[nH]c1 | 119.123 | 34.1152 | 0.8085 | 1 | 1 |
13,760 | 2.9766 | 1.48409 | 1.17304 | 0.7433 | 81.45 | -0.2404 | 0.0503 | 0.2907 | 1,110.2566 | 0.17488 | -311.834 | -311.824778 | -311.823834 | -311.867522 | 34.669 | CC(C)C1CC1C#C | C#CC1CC1C(C)C | false | CCC1CC1C(C)C | C1CC1 | 108.184 | 35.268 | 1.9117 | 0 | 0 |
3,445 | 4.37654 | 2.72342 | 2.0338 | 1.4629 | 62.63 | -0.2268 | 0.0871 | 0.3139 | 691.3805 | 0.149842 | -309.708282 | -309.701884 | -309.700939 | -309.738208 | 25.026 | CC1COC2CC12 | CC1COC2CC12 | true | CC1CCC2CC12 | C1CC2CC2O1 | 98.145 | 27.011 | 1.0412 | 1 | 0 |
76,005 | 2.75047 | 1.18109 | 1.07991 | 4.2982 | 77.57 | -0.2669 | -0.0025 | 0.2645 | 1,167.7636 | 0.121324 | -400.714083 | -400.70454 | -400.703596 | -400.748224 | 34.586 | CC1(C#N)C(O)C1C#C | C#CC1C(O)C1(C)C#N | false | CCC1C(C)C1(C)CC | C1CC1 | 121.139 | 32.0498 | 0.14018 | 2 | 1 |
35,747 | 3.97798 | 0.99828 | 0.8892 | 5.0376 | 80.04 | -0.2534 | 0.0347 | 0.2881 | 1,317.5737 | 0.161538 | -382.076176 | -382.067976 | -382.067032 | -382.109986 | 31.241 | N#CC1CCC2(CN2)C1 | N#CC1CCC2(CN2)C1 | true | CCC1CCC2(CC2)C1 | C1CCC2(C1)CN2 | 122.171 | 33.6877 | 0.65208 | 2 | 1 |
32,789 | 3.15334 | 0.97021 | 0.78784 | 1.4555 | 82.8 | -0.1799 | 0.0402 | 0.2201 | 1,492.5583 | 0.170963 | -403.183483 | -403.173911 | -403.172967 | -403.218871 | 34.989 | CCCC1=C(N)OC=C1 | CCCc1ccoc1N | false | CCCC1CCCC1C | c1ccoc1 | 125.171 | 37.1154 | 1.8143 | 2 | 1 |
98,443 | 2.85992 | 1.0714 | 1.05305 | 3.7545 | 75.85 | -0.2486 | 0.0255 | 0.2741 | 1,287.5079 | 0.169572 | -440.295315 | -440.285133 | -440.284189 | -440.331832 | 35.395 | CNC(=O)C1(C)COC1 | CNC(=O)C1(C)COC1 | true | CCC(C)C1(C)CCC1 | C1COC1 | 129.159 | 32.9927 | -0.2311 | 2 | 1 |
33,058 | 6.53738 | 0.78469 | 0.70684 | 5.8632 | 67.92 | -0.2136 | 0.0285 | 0.2421 | 1,532.0674 | 0.123596 | -475.059314 | -475.050469 | -475.049524 | -475.094015 | 30.729 | COCC1=COC(=O)N1 | COCc1coc(=O)[nH]1 | false | CCCC1CCC(C)C1 | O=c1[nH]cco1 | 129.115 | 30.0417 | 0.1143 | 3 | 1 |
8,203 | 2.59475 | 2.26476 | 1.55861 | 0.1388 | 81.66 | -0.2464 | 0.0848 | 0.3312 | 947.1678 | 0.201268 | -313.089395 | -313.081193 | -313.080249 | -313.121054 | 32.866 | CC12CC1(C)CCC2 | CC12CCCC1(C)C2 | false | CC12CCCC1(C)C2 | C1CC2CC2C1 | 110.2 | 34.682 | 2.5866 | 0 | 0 |
87,791 | 3.76447 | 1.01446 | 0.93698 | 1.3167 | 84.3 | -0.2443 | 0.0788 | 0.3231 | 1,339.3777 | 0.181608 | -387.043077 | -387.03425 | -387.033306 | -387.077097 | 34.603 | OC1CC11CC2(CC2)C1 | OC1CC12CC1(CC1)C2 | false | CC1CC12CC1(CC1)C2 | C1CC12CC1(CC1)C2 | 124.183 | 33.9578 | 1.3114 | 1 | 1 |
31,190 | 1.94579 | 1.6661 | 0.95198 | 6.2464 | 82.44 | -0.2245 | -0.002 | 0.2224 | 1,221.2673 | 0.137789 | -380.940456 | -380.931912 | -380.930968 | -380.974457 | 31.304 | CCC1=C(C=CN1)C#N | CCc1[nH]ccc1C#N | false | CCC1CCCC1CC | c1cc[nH]c1 | 120.155 | 34.8857 | 1.44878 | 1 | 1 |
23,839 | 5.71355 | 1.57144 | 1.23247 | 0.4342 | 61.43 | -0.2172 | -0.0641 | 0.153 | 872.1823 | 0.085335 | -418.814493 | -418.80829 | -418.807346 | -418.844908 | 23.701 | FC1=NNC(=N)C=C1 | N=c1ccc(F)n[nH]1 | false | CC1CCC(C)CC1 | N=c1cccn[nH]1 | 113.095 | 24.4004 | 0.02827 | 2 | 2 |
100,359 | 2.12333 | 1.30738 | 1.16049 | 5.9325 | 73.44 | -0.2593 | 0.009 | 0.2683 | 1,179.5931 | 0.147164 | -435.298701 | -435.288838 | -435.287894 | -435.333388 | 35.475 | CC(CN)(NC=O)C#N | CC(C#N)(CN)NC=O | false | CCCC(C)(CC)CC | 127.147 | 32.2721 | -1.02662 | 3 | 2 | |
83,674 | 2.5332 | 1.61736 | 1.32246 | 4.185 | 75.3 | -0.2262 | 0.0067 | 0.2329 | 1,022.6185 | 0.149535 | -398.083024 | -398.074804 | -398.07386 | -398.116419 | 30.849 | NC1C2CCN2C1C#N | N#CC1C(N)C2CCN12 | false | CCC1C(C)C2CCC12 | C1CN2CCC12 | 123.159 | 32.4874 | -0.70622 | 3 | 1 |
34,231 | 3.41474 | 1.59446 | 1.37412 | 1.0557 | 75 | -0.2351 | 0.0211 | 0.2563 | 950.3925 | 0.125473 | -400.649509 | -400.642789 | -400.641845 | -400.680422 | 27.783 | C#CC12NC3CC1OC23 | C#CC12NC3CC1OC32 | false | CCC12CC3CC1CC32 | C1C2NC3C1OC23 | 121.139 | 31.7657 | -0.4987 | 2 | 1 |
2,460 | 6.06599 | 2.24272 | 1.87717 | 1.3652 | 66.24 | -0.2221 | 0.0216 | 0.2438 | 718.2698 | 0.138302 | -288.628801 | -288.622544 | -288.6216 | -288.658547 | 24.451 | CC1=CC2NC2C1 | CC1=CC2NC2C1 | true | CC1CC2CC2C1 | C1=CC2NC2C1 | 95.145 | 29.0857 | 0.6768 | 1 | 1 |
28,788 | 3.01721 | 1.62405 | 1.08573 | 2.7266 | 83.53 | -0.1702 | 0.0563 | 0.2265 | 1,114.9753 | 0.162499 | -382.108321 | -382.100346 | -382.099402 | -382.140784 | 30.594 | CC1=CC=C2NCCN12 | Cc1ccc2n1CCN2 | false | CC1CCC2CCCC12 | c1cc2n(c1)CCN2 | 122.171 | 37.6587 | 1.22202 | 2 | 1 |
49,757 | 3.21814 | 1.29092 | 1.04245 | 2.9874 | 81.07 | -0.2399 | -0.0243 | 0.2156 | 1,166.0503 | 0.16044 | -385.896748 | -385.888909 | -385.887965 | -385.929747 | 30.029 | O=CC1C=CC2CCC12 | O=CC1C=CC2CCC12 | true | CCC1CCC2CCC12 | C1=CC2CCC2C1 | 122.167 | 34.908 | 1.3975 | 1 | 0 |
87,833 | 2.94274 | 1.33171 | 1.14367 | 2.6698 | 75.98 | -0.2454 | 0.0703 | 0.3157 | 1,148.9724 | 0.157133 | -422.973658 | -422.964867 | -422.963923 | -423.006779 | 33.721 | CC1OC11CC2CC12O | CC1OC12CC1CC12O | false | CC1CC12CC1CC12C | C1C2CC3(CO3)C12 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
4,364 | 4.00567 | 1.84919 | 1.26621 | 2.808 | 67.96 | -0.2225 | 0.0013 | 0.2238 | 895.13 | 0.1103 | -378.798322 | -378.791746 | -378.790802 | -378.828682 | 26.199 | NC1=CC(O)=NC=C1 | Nc1ccnc(O)c1 | false | CC1CCCC(C)C1 | c1ccncc1 | 110.116 | 30.3142 | 0.3694 | 3 | 2 |
128,196 | 3.87704 | 1.12546 | 0.87765 | 5.4642 | 78.32 | -0.215 | -0.0426 | 0.1724 | 1,267.1065 | 0.126299 | -434.105401 | -434.097115 | -434.096171 | -434.138716 | 30.356 | CNC1=CC(=O)NN=C1 | CNc1cn[nH]c(=O)c1 | false | CCC1CCCC(C)C1 | O=c1cccn[nH]1 | 125.131 | 34.4044 | -0.1884 | 3 | 2 |
8,305 | 6.43496 | 0.90035 | 0.84851 | 4.1759 | 65.95 | -0.2482 | 0.036 | 0.2842 | 1,317.8594 | 0.141642 | -401.016029 | -401.007508 | -401.006564 | -401.049805 | 30.255 | OCCC1CC(=O)N1 | O=C1CC(CCO)N1 | false | CCCC1CC(C)C1 | O=C1CCN1 | 115.132 | 28.2505 | -0.7427 | 2 | 2 |
119,615 | 3.85889 | 0.94253 | 0.86102 | 0.9727 | 86.53 | -0.2489 | 0.0853 | 0.3342 | 1,464.6215 | 0.206805 | -388.286484 | -388.277349 | -388.276405 | -388.32064 | 34.759 | COCC12CC1CCC2 | COCC12CCCC1C2 | false | CCCC12CCCC1C2 | C1CC2CC2C1 | 126.199 | 36.267 | 1.823 | 1 | 0 |
115,574 | 2.79195 | 1.13135 | 1.04237 | 2.543 | 76.78 | -0.2266 | -0.0291 | 0.1975 | 1,265.1915 | 0.168488 | -440.260752 | -440.250821 | -440.249877 | -440.295938 | 35.371 | COC1CNC1(C)C=O | COC1CNC1(C)C=O | true | CCC1CCC1(C)CC | C1CNC1 | 129.159 | 33.2687 | -0.4378 | 3 | 1 |
118,787 | 4.33945 | 0.74668 | 0.71716 | 1.8338 | 86.71 | -0.2389 | 0.0479 | 0.2867 | 1,627.5264 | 0.179591 | -387.043745 | -387.033255 | -387.032311 | -387.07926 | 38.644 | CC1(CCO)CC1C#C | C#CC1CC1(C)CCO | false | CCCC1(C)CC1CC | C1CC1 | 124.183 | 36.7498 | 1.0282 | 1 | 1 |
79,150 | 4.20928 | 1.18509 | 1.10274 | 1.3004 | 82.66 | -0.2574 | 0.0805 | 0.3379 | 1,185.3304 | 0.184119 | -387.054923 | -387.04704 | -387.046096 | -387.086952 | 31.957 | CC1C2C3CC(O)C2C13 | CC1C2C3CC(O)C2C13 | true | CC1CC2C3C(C)C2C13 | C1CC2C3CC2C13 | 124.183 | 33.7478 | 0.8791 | 1 | 1 |
57,799 | 3.95929 | 0.62344 | 0.597 | 3.3997 | 81.87 | -0.2476 | -0.0181 | 0.2295 | 1,940.2469 | 0.154554 | -423.018445 | -423.007218 | -423.006274 | -423.057962 | 37.999 | CC(O)C#CCC(C)=O | CC(=O)CC#CC(C)O | false | CC(C)CCCC(C)C | 126.155 | 34.7548 | 0.3497 | 2 | 1 | |
35,882 | 2.08526 | 1.66022 | 1.00699 | 0.5373 | 78.77 | -0.2568 | 0.0366 | 0.2934 | 1,160.7112 | 0.134796 | -384.61906 | -384.610284 | -384.609339 | -384.653617 | 32.706 | C#CC1COCC1C#C | C#CC1COCC1C#C | true | CCC1CCCC1CC | C1CCOC1 | 120.151 | 35.465 | 0.5154 | 1 | 0 |
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