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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
39,743 | 3.12014 | 1.66352 | 1.49079 | 1.4087 | 81.63 | -0.2294 | 0.0949 | 0.3242 | 977.0195 | 0.173631 | -365.961209 | -365.954259 | -365.953315 | -365.9922 | 29.254 | C1CC11C2C3C1CCN23 | C1CN2C3C1C1(CC1)C32 | false | C1CC2C3C1C3C21CC1 | C1CN2C3C1C1(CC1)C32 | 121.183 | 34.056 | 0.8529 | 1 | 0 |
43,169 | 2.07577 | 1.75703 | 1.7038 | 2.9663 | 80.37 | -0.2262 | -0.0052 | 0.221 | 1,000.3511 | 0.186814 | -387.142626 | -387.135212 | -387.134268 | -387.17419 | 30.378 | O=C1C2CCC1CCC2 | O=C1C2CCCC1CC2 | false | CC1C2CCCC1CC2 | O=C1C2CCCC1CC2 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
54,289 | 2.15461 | 1.47701 | 1.14511 | 1.0473 | 76.62 | -0.2469 | -0.0257 | 0.2211 | 1,160.9838 | 0.1555 | -423.056938 | -423.0468 | -423.045856 | -423.093082 | 35.732 | CC(=O)C1(CC1)C(C)=O | CC(=O)C1(C(C)=O)CC1 | false | CC(C)C1(C(C)C)CC1 | C1CC1 | 126.155 | 33.029 | 0.9446 | 2 | 0 |
81,878 | 3.17154 | 1.30164 | 1.01497 | 3.3357 | 67.99 | -0.252 | -0.0598 | 0.1923 | 1,141.4544 | 0.109382 | -457.740534 | -457.731983 | -457.731039 | -457.774213 | 30.14 | CC1C2OC2(C=O)C1=O | CC1C(=O)C2(C=O)OC12 | false | CCC12CC1C(C)C2C | O=C1CC2OC12 | 126.111 | 27.839 | -0.4583 | 3 | 0 |
3,294 | 4.82682 | 2.63739 | 2.13291 | 2.9561 | 56.51 | -0.2406 | 0.0588 | 0.2994 | 647.1013 | 0.125642 | -345.605421 | -345.59913 | -345.598185 | -345.635634 | 23.566 | OC1CC2COC12 | OC1CC2COC12 | true | CC1CC2CCC12 | C1CC2OCC12 | 100.117 | 23.8538 | -0.234 | 2 | 1 |
110,210 | 2.29355 | 1.50088 | 1.07983 | 4.1869 | 71.52 | -0.2519 | 0.0597 | 0.3116 | 1,146.8387 | 0.158308 | -460.10089 | -460.091976 | -460.091032 | -460.134147 | 34.729 | OCC1C2(O)CC1(O)C2 | OCC1C2(O)CC1(O)C2 | true | CCC1C2(C)CC1(C)C2 | C1C2CC1C2 | 130.143 | 29.7094 | -1.1355 | 3 | 3 |
48,547 | 2.90751 | 1.47373 | 1.41527 | 3.7047 | 73.48 | -0.2474 | -0.0232 | 0.2241 | 992.3965 | 0.137227 | -421.809103 | -421.80197 | -421.801026 | -421.840879 | 27.64 | O=CC12C3CC1OCC23 | O=CC12C3CC1C2CO3 | false | CCC12C3CCC1C2C3 | C1OC2CC3C1C23 | 124.139 | 29.834 | 0.2202 | 2 | 0 |
42,606 | 2.59251 | 2.097 | 1.46302 | 5.6657 | 70.26 | -0.2565 | -0.0243 | 0.2322 | 888.3721 | 0.114559 | -416.794396 | -416.78787 | -416.786926 | -416.825454 | 25.94 | N=C1CC2C3C2C(=O)N13 | N=C1CC2C3C(=O)N1C23 | false | CC1CC2C3C(C)C1C23 | N=C1CC2C3C(=O)N1C23 | 122.127 | 29.9577 | -0.17583 | 2 | 1 |
85,237 | 2.75392 | 1.54795 | 1.13732 | 3.5784 | 72.37 | -0.2441 | 0.0198 | 0.2639 | 1,090.5734 | 0.14807 | -439.120155 | -439.111815 | -439.110871 | -439.152636 | 32.521 | CC1NC(=O)C2(O)CC12 | CC1NC(=O)C2(O)CC12 | true | CC1CC(C)C2(C)CC12 | O=C1NCC2CC12 | 127.143 | 30.6615 | -0.7443 | 2 | 2 |
124,023 | 3.79739 | 1.70041 | 1.18313 | 3.8179 | 69.63 | -0.2085 | -0.009 | 0.1994 | 948.657 | 0.106523 | -429.064363 | -429.057848 | -429.056904 | -429.095512 | 24.768 | C1NC=NC2=NNN=C12 | C1=Nc2n[nH]nc2CN1 | false | C1CCC2CCCC2C1 | C1=Nc2n[nH]nc2CN1 | 123.119 | 31.3744 | -0.4323 | 4 | 2 |
70,281 | 3.79249 | 1.03052 | 0.92387 | 2.2939 | 80.35 | -0.2374 | -0.0249 | 0.2125 | 1,309.1119 | 0.170888 | -403.149155 | -403.140534 | -403.13959 | -403.182621 | 32.768 | CC12CN1CC(C2)C=O | CC12CC(C=O)CN1C2 | false | CCC1CC2CC2(C)C1 | C1CC2CN2C1 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
9,556 | 2.76917 | 1.73294 | 1.47281 | 1.0081 | 77.96 | -0.2408 | 0.0817 | 0.3225 | 1,018.9716 | 0.198548 | -350.194741 | -350.185383 | -350.184439 | -350.228114 | 35.158 | COC1(C)CCC1C | COC1(C)CCC1C | true | CCC1(C)CCC1C | C1CCC1 | 114.188 | 33.812 | 1.8214 | 1 | 0 |
26,713 | 3.1603 | 1.2009 | 0.87973 | 4.9764 | 83.78 | -0.2123 | -0.0262 | 0.1861 | 1,295.5828 | 0.147264 | -402.016204 | -402.006909 | -402.005964 | -402.050575 | 33.239 | CC1=C(C)C(C=O)=CN1 | Cc1[nH]cc(C=O)c1C | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 123.155 | 35.6542 | 1.44404 | 1 | 1 |
121,258 | 3.96527 | 0.9166 | 0.82586 | 2.0172 | 79.07 | -0.2533 | 0.0892 | 0.3425 | 1,475.3367 | 0.182379 | -424.216736 | -424.207844 | -424.2069 | -424.250913 | 33.094 | CCCC1OCC2OC12 | CCCC1OCC2OC12 | true | CCCC1CCC2CC12 | C1OCC2OC12 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
111,017 | 2.50807 | 1.25398 | 0.98468 | 4.2423 | 85 | -0.3015 | 0.0257 | 0.3272 | 1,277.7362 | 0.172045 | -365.985529 | -365.977002 | -365.976058 | -366.019056 | 32.561 | CCC1C2CC1(C2)C#N | CCC1C2CC1(C#N)C2 | false | CCC1C2CC1(CC)C2 | C1C2CC1C2 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
101,936 | 2.16728 | 1.3273 | 0.88768 | 3.3429 | 68.35 | -0.2427 | 0.0312 | 0.2739 | 1,285.0628 | 0.146485 | -476.224929 | -476.215329 | -476.214385 | -476.260217 | 34.517 | NC(=O)C(CO)C1CO1 | NC(=O)C(CO)C1CO1 | true | CCC(C(C)C)C1CC1 | C1CO1 | 131.131 | 29.5102 | -1.521 | 3 | 2 |
118,692 | 2.10905 | 1.08468 | 0.99346 | 0.9415 | 90.48 | -0.248 | 0.079 | 0.327 | 1,450.6985 | 0.22613 | -389.47633 | -389.464867 | -389.463923 | -389.512769 | 41.429 | COCC1(C)C(C)C1C | COCC1(C)C(C)C1C | true | CCCC1(C)C(C)C1C | C1CC1 | 128.215 | 38.311 | 1.9249 | 1 | 0 |
79,218 | 2.70511 | 1.673 | 1.34249 | 4.4556 | 76.79 | -0.2323 | 0.0065 | 0.2388 | 992.2663 | 0.136553 | -380.810285 | -380.802765 | -380.80182 | -380.842058 | 29.51 | CN1C2C3CC1(C#N)C23 | CN1C2C3CC1(C#N)C32 | false | CCC12CC3C(C1C)C32 | C1C2NC3C1C23 | 120.155 | 31.492 | 0.21248 | 2 | 0 |
53,071 | 5.58104 | 0.77368 | 0.68527 | 4.6885 | 86.36 | -0.2268 | -0.0334 | 0.1934 | 1,611.3534 | 0.124226 | -396.934781 | -396.925713 | -396.924769 | -396.970992 | 31.602 | CC#CC1=NCC(=N)N1 | CC#CC1=NCC(=N)N1 | true | CCCC1CCC(C)C1 | N=C1CN=CN1 | 121.143 | 36.6144 | -0.01133 | 2 | 2 |
41,279 | 2.91856 | 2.07063 | 1.82527 | 1.0405 | 74.48 | -0.2228 | 0.0669 | 0.2897 | 845.0334 | 0.15023 | -401.850993 | -401.844777 | -401.843833 | -401.881102 | 27.063 | C1CC23NC4CC12OC34 | C1CC23NC4CC12OC43 | false | C1CC23CC4CC12CC43 | C1CC23NC4CC12OC43 | 123.155 | 31.1097 | 0.0321 | 2 | 1 |
76,537 | 2.66195 | 1.23564 | 1.17026 | 2.9136 | 71.24 | -0.2298 | -0.0178 | 0.212 | 1,133.0907 | 0.134124 | -458.943027 | -458.934259 | -458.933315 | -458.976719 | 32.506 | OC1C(O)C11CCC1=O | O=C1CCC12C(O)C2O | false | CC1CCC12C(C)C2C | O=C1CCC12CC2 | 128.127 | 28.6876 | -0.9289 | 3 | 2 |
78,243 | 2.30966 | 1.61004 | 1.36339 | 2.0622 | 77.79 | -0.2349 | 0.0745 | 0.3095 | 1,084.3837 | 0.183227 | -424.225435 | -424.216917 | -424.215972 | -424.257907 | 34.044 | CC1OC(C)C2C(O)C12 | CC1OC(C)C2C(O)C12 | true | CC1CC(C)C2C(C)C12 | C1OCC2CC12 | 128.171 | 32.9958 | 0.4005 | 2 | 1 |
120,523 | 5.57949 | 0.70484 | 0.66877 | 5.662 | 77.89 | -0.2487 | 0.0169 | 0.2656 | 1,674.412 | 0.15919 | -419.181866 | -419.172467 | -419.171523 | -419.21701 | 33.192 | COCC1CC(N1)C#N | COCC1CC(C#N)N1 | false | CCCC1CC(CC)C1 | C1CNC1 | 126.159 | 32.8177 | -0.11312 | 3 | 1 |
11 | 57.22434 | 10.11122 | 9.07368 | 2.5682 | 25.11 | -0.254 | -0.0198 | 0.2342 | 166.9728 | 0.055355 | -153.787612 | -153.783728 | -153.782784 | -153.812518 | 11.219 | CC=O | CC=O | true | CCC | 44.053 | 11.738 | 0.2052 | 1 | 0 | |
41,770 | 3.08233 | 1.49558 | 1.10509 | 0.2125 | 90.49 | -0.2247 | 0.0272 | 0.2519 | 1,148.036 | 0.186242 | -349.991616 | -349.984123 | -349.983179 | -350.023428 | 30.575 | C1CC2C=CCCC2=C1 | C1=CC2CCC=C2CC1 | false | C1CCC2CCCC2C1 | C1=CC2CCC=C2CC1 | 120.195 | 39.181 | 2.6728 | 0 | 0 |
117,822 | 1.93238 | 1.31638 | 1.10481 | 3.0208 | 75.85 | -0.2321 | -0.0143 | 0.2177 | 1,263.5405 | 0.17826 | -461.355714 | -461.344731 | -461.343787 | -461.391881 | 39.009 | COC(C)(CCO)C=O | COC(C)(C=O)CCO | false | CCCC(C)(CC)CC | 132.159 | 33.1808 | -0.0272 | 3 | 1 | |
53,934 | 1.8436 | 1.58983 | 1.30741 | 5.8196 | 65.12 | -0.2714 | -0.0227 | 0.2487 | 1,045.3066 | 0.085828 | -452.733261 | -452.723743 | -452.722799 | -452.767807 | 33.846 | NC(=O)C(O)(C#C)C#N | C#CC(O)(C#N)C(N)=O | false | CCC(C)(CC)C(C)C | 124.099 | 28.5902 | -1.64042 | 3 | 2 | |
85,511 | 2.03361 | 1.5678 | 1.06117 | 3.7544 | 72.02 | -0.225 | -0.0364 | 0.1886 | 1,162.317 | 0.145912 | -439.10392 | -439.095004 | -439.094059 | -439.138595 | 32.105 | CN1CC(=O)CC1C=O | CN1CC(=O)CC1C=O | true | CCC1CC(C)CC1C | O=C1CCNC1 | 127.143 | 32.106 | -0.5415 | 3 | 0 |
68,399 | 2.19401 | 1.78712 | 1.5243 | 0.9875 | 80.4 | -0.223 | 0.0623 | 0.2853 | 1,031.0622 | 0.19483 | -404.317509 | -404.308856 | -404.307911 | -404.34973 | 35.413 | CC1(C)CN2CC1(O)C2 | CC1(C)CN2CC1(O)C2 | true | CC1(C)CC2CC1(C)C2 | C1CN2CC1C2 | 127.187 | 35.1708 | 0.0729 | 2 | 1 |
53,904 | 2.08615 | 1.39099 | 0.92444 | 2.8986 | 76.73 | -0.2657 | -0.0366 | 0.2291 | 1,284.5281 | 0.145286 | -401.968126 | -401.958405 | -401.957461 | -402.004316 | 34.006 | CC(=O)C(C#N)C1CC1 | CC(=O)C(C#N)C1CC1 | true | CCC(C(C)C)C1CC1 | C1CC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
88,131 | 2.72085 | 1.44838 | 1.0837 | 4.2224 | 73 | -0.2374 | 0.0131 | 0.2505 | 1,144.1996 | 0.148142 | -439.117353 | -439.10883 | -439.107886 | -439.150736 | 31.59 | CC1OC11CCNC1=O | CC1OC12CCNC2=O | false | CC1CCCC12CC2C | O=C1NCCC12CO2 | 127.143 | 30.9047 | -0.3362 | 2 | 1 |
132,562 | 3.07746 | 1.33833 | 0.93811 | 1.8977 | 67.79 | -0.2469 | -0.0355 | 0.2114 | 1,126.4101 | 0.099772 | -486.007679 | -486.000069 | -485.999124 | -486.040596 | 27.975 | CC1=NC(F)=CC=C1F | Cc1nc(F)ccc1F | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 129.109 | 28.89 | 1.66822 | 1 | 0 |
106,498 | 2.38954 | 1.60848 | 1.18846 | 1.0228 | 85.09 | -0.2445 | 0.088 | 0.3324 | 1,160.1254 | 0.20682 | -388.280645 | -388.271846 | -388.270902 | -388.313709 | 34.839 | COC12CC(C1)CC2C | COC12CC(CC1C)C2 | false | CCC12CC(CC1C)C2 | C1CC2CC1C2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
2,620 | 13.61362 | 0.95421 | 0.89662 | 1.7679 | 57.74 | -0.2835 | -0.0801 | 0.2034 | 1,142.9084 | 0.064964 | -322.158791 | -322.151462 | -322.150518 | -322.191531 | 23.127 | O=CC#CCC#N | N#CCC#CC=O | false | CCCCCCC | 93.085 | 24.07 | 0.10238 | 2 | 0 | |
84,688 | 2.19803 | 1.79358 | 1.40726 | 1.486 | 75.48 | -0.2376 | 0.0061 | 0.2438 | 1,013.3395 | 0.159451 | -423.018645 | -423.01036 | -423.009416 | -423.051508 | 32.687 | OC1C=CC2CCC12O | OC1C=CC2CCC12O | true | CC1CCC2CCC12C | C1=CC2CCC2C1 | 126.155 | 32.8206 | 0.0582 | 2 | 2 |
70,208 | 3.55553 | 1.34661 | 1.1528 | 3.7481 | 71.98 | -0.2368 | 0.0063 | 0.2431 | 1,089.5659 | 0.148199 | -439.099684 | -439.091667 | -439.090723 | -439.132068 | 30.828 | CC12CN1CC(=O)OC2 | CC12COC(=O)CN1C2 | false | CC1CCC2(C)CC2C1 | O=C1CN2CC2CO1 | 127.143 | 30.937 | -0.3825 | 3 | 0 |
126,522 | 5.21139 | 0.73832 | 0.69036 | 2.4242 | 87 | -0.2265 | 0.0318 | 0.2583 | 1,727.7088 | 0.183199 | -383.313965 | -383.304155 | -383.303211 | -383.349823 | 35.183 | CCCC1=CC(C)=NN1 | CCCc1cc(C)n[nH]1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 124.187 | 37.3197 | 1.67062 | 1 | 1 |
86,674 | 2.23176 | 1.42155 | 1.08686 | 2.7549 | 79.85 | -0.2466 | -0.0216 | 0.225 | 1,196.8935 | 0.169745 | -403.12291 | -403.113767 | -403.112823 | -403.157406 | 33.814 | CC1CC(C=O)C11CN1 | CC1CC(C=O)C12CN2 | false | CCC1CC(C)C12CC2 | C1CC2(C1)CN2 | 125.171 | 34.0687 | 0.1833 | 2 | 1 |
16,071 | 3.12618 | 1.80436 | 1.46961 | 2.6958 | 71.8 | -0.2443 | 0.0845 | 0.3289 | 941.5058 | 0.165621 | -365.012696 | -365.00468 | -365.003736 | -365.044774 | 30.586 | CN1C2CCC12CO | CN1C2CCC21CO | false | CCC12CCC1C2C | C1CC2NC12 | 113.16 | 30.6018 | -0.1747 | 2 | 1 |
47,374 | 2.64894 | 1.46484 | 1.17335 | 3.9846 | 61.86 | -0.2907 | -0.0235 | 0.2672 | 1,036.0231 | 0.101433 | -473.857987 | -473.850338 | -473.849394 | -473.890892 | 27.577 | O=C1CCOC(O1)C#N | N#CC1OCCC(=O)O1 | false | CCC1CCCC(C)C1 | O=C1CCOCO1 | 127.099 | 26.062 | -0.20042 | 4 | 0 |
97,569 | 2.99711 | 0.73911 | 0.64915 | 3.3017 | 81.81 | -0.2472 | -0.0295 | 0.2177 | 1,786.6853 | 0.155347 | -423.021894 | -423.010969 | -423.010025 | -423.060074 | 37.342 | CCC#CC(O)C(C)=O | CCC#CC(O)C(C)=O | true | CCCCC(C)C(C)C | 126.155 | 34.7548 | 0.3497 | 2 | 1 | |
32,857 | 3.50221 | 0.99265 | 0.82399 | 1.4469 | 79.57 | -0.1607 | 0.0734 | 0.2341 | 1,422.629 | 0.159536 | -419.228552 | -419.218975 | -419.21803 | -419.263176 | 35.38 | CCOC1=CC(N)=CN1 | CCOc1cc(N)c[nH]1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 126.159 | 36.3741 | 0.9956 | 2 | 2 |
107,682 | 3.15923 | 1.27464 | 1.07271 | 1.0575 | 70.65 | -0.2516 | 0.0675 | 0.3191 | 1,151.6233 | 0.160318 | -460.136015 | -460.127807 | -460.126863 | -460.16883 | 31.557 | OCC12CC1OCOC2 | OCC12COCOC1C2 | false | CCC12CCCCC1C2 | C1OCC2CC2O1 | 130.143 | 29.8278 | -0.2583 | 3 | 1 |
78,357 | 2.77098 | 1.37553 | 1.1236 | 2.2646 | 75.84 | -0.2539 | 0.075 | 0.3289 | 1,155.2117 | 0.158176 | -422.973464 | -422.964926 | -422.963982 | -423.006409 | 32.861 | CC1C2C1C1(CO1)C2O | CC1C2C(O)C3(CO3)C12 | false | CC1C2C(C)C3(CC3)C12 | C1C2CC3(CO3)C12 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
46,807 | 2.65706 | 1.64467 | 1.19105 | 3.3448 | 76.96 | -0.2485 | 0.0176 | 0.2661 | 1,037.8338 | 0.124683 | -400.720436 | -400.712687 | -400.711743 | -400.752566 | 30.078 | N=C1OCC2CC12C#C | C#CC12CC1COC2=N | false | CCC12CC1CCC2C | N=C1OCC2CC12 | 121.139 | 33.0517 | 0.63337 | 2 | 1 |
41,452 | 2.86456 | 2.15234 | 1.64987 | 1.7994 | 74.77 | -0.2245 | 0.0488 | 0.2733 | 865.7031 | 0.150171 | -401.806726 | -401.800422 | -401.799478 | -401.836934 | 27.076 | C1OC23CCC4C2NC134 | C1CC23OCC24NC3C14 | false | C1CC23CCC24CC3C14 | C1CC23OCC24NC3C14 | 123.155 | 31.0617 | -0.1104 | 2 | 1 |
28,616 | 5.23906 | 1.03872 | 0.87151 | 3.4167 | 78.98 | -0.2511 | -0.0823 | 0.1688 | 1,267.727 | 0.113073 | -416.874385 | -416.86646 | -416.865516 | -416.907596 | 28.189 | CC1=CN=C(C=O)C=N1 | Cc1cnc(C=O)cn1 | false | CCC1CCC(C)CC1 | c1cnccn1 | 122.127 | 32.1565 | 0.59752 | 3 | 0 |
73,495 | 2.80767 | 1.7482 | 1.40547 | 1.6379 | 80.73 | -0.2376 | 0.0841 | 0.3217 | 1,016.1636 | 0.185346 | -387.101947 | -387.094398 | -387.093454 | -387.133622 | 30.743 | CC12COC3CCC1C23 | CC12COC3CCC1C32 | false | CC12CCC3CCC1C32 | C1CC2C3COC1C23 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
58,730 | 2.90181 | 1.33763 | 1.196 | 0.4728 | 88.96 | -0.2334 | 0.0831 | 0.3166 | 1,191.0216 | 0.206466 | -351.115719 | -351.107023 | -351.106079 | -351.148915 | 34.539 | CC(C)C12C3CC1CC23 | CC(C)C12C3CC1C2C3 | false | CC(C)C12C3CC1C2C3 | C1C2CC3C1C23 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
70,197 | 3.66294 | 1.33825 | 1.15667 | 4.6431 | 73.81 | -0.2405 | 0.0458 | 0.2863 | 1,097.2275 | 0.148192 | -439.086858 | -439.078829 | -439.077885 | -439.11941 | 30.991 | CC12CC1OC(=N)OC2 | CC12COC(=N)OC1C2 | false | CC1CCC2(C)CC2C1 | N=C1OCC2CC2O1 | 127.143 | 31.2757 | 0.74657 | 3 | 1 |
107,709 | 3.38606 | 1.33215 | 1.14314 | 1.1734 | 83.62 | -0.243 | 0.0981 | 0.3411 | 1,166.0565 | 0.181544 | -387.015608 | -387.006944 | -387.006 | -387.048612 | 33.624 | COC12CC3(C)C1CC23 | COC12CC3(C)C1CC32 | false | CCC12CC3(C)C1CC32 | C1C2C3CC2C13 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
13,835 | 4.29911 | 1.60694 | 1.39575 | 3.212 | 61.49 | -0.2464 | -0.0241 | 0.2223 | 904.1636 | 0.118503 | -399.827702 | -399.820024 | -399.81908 | -399.86072 | 26.612 | CC(=O)C1CN=CO1 | CC(=O)C1CN=CO1 | true | CC(C)C1CCCC1 | C1=NCCO1 | 113.116 | 28.913 | 0.0025 | 3 | 0 |
9,673 | 3.48727 | 1.14862 | 1.01473 | 1.4086 | 79.08 | -0.2557 | 0.0789 | 0.3346 | 1,267.5059 | 0.198589 | -350.193179 | -350.183295 | -350.182351 | -350.227658 | 36.298 | CCC1(C)CC1CO | CCC1(C)CC1CO | true | CCC1CC1(C)CC | C1CC1 | 114.188 | 33.5908 | 1.4149 | 1 | 1 |
32,212 | 2.7097 | 1.43495 | 1.01247 | 2.9645 | 81.19 | -0.244 | -0.0054 | 0.2386 | 1,183.2688 | 0.149466 | -402.018953 | -402.010763 | -402.009819 | -402.05174 | 31.27 | CCC1=CN=CC=C1O | CCc1cnccc1O | false | CCC1CCCCC1C | c1ccncc1 | 123.155 | 35.2798 | 1.3496 | 2 | 1 |
118,459 | 2.44978 | 1.12621 | 0.8336 | 7.1795 | 71.84 | -0.2493 | 0.022 | 0.2713 | 1,389.6559 | 0.171699 | -477.457857 | -477.44837 | -477.447426 | -477.492571 | 35.026 | [NH3+]CCC(CO)C([O-])=O | [NH3+]CCC(CO)C(=O)[O-] | false | CCCC(CC)C(C)C | 133.147 | 27.9549 | -3.0232 | 3 | 2 | |
59,051 | 3.02303 | 1.00965 | 0.91828 | 1.6172 | 88.08 | -0.2314 | 0.0274 | 0.2587 | 1,418.3508 | 0.206588 | -388.315716 | -388.306177 | -388.305233 | -388.350036 | 36.573 | CC(O)C1=CCCCC1 | CC(O)C1=CCCCC1 | true | CC(C)C1CCCCC1 | C1=CCCCC1 | 126.199 | 38.2318 | 1.8676 | 1 | 1 |
87,469 | 3.58724 | 1.24637 | 1.1156 | 3.7269 | 77.41 | -0.2432 | 0.0082 | 0.2514 | 1,136.7543 | 0.147414 | -401.884388 | -401.87643 | -401.875486 | -401.916797 | 30.923 | CC1NC11C2CC1C2=O | CC1NC12C1CC2C1=O | false | CC1C2CC1C21CC1C | O=C1C2CC1C21CN1 | 123.155 | 31.9327 | -0.0643 | 2 | 1 |
124,066 | 3.90412 | 1.67737 | 1.18198 | 4.3929 | 61.9 | -0.2674 | -0.06 | 0.2075 | 919.5389 | 0.080056 | -468.76638 | -468.760228 | -468.759284 | -468.797608 | 22.741 | C1OC=NC2=NON=C12 | C1=Nc2nonc2CO1 | false | C1CCC2CCCC2C1 | C1=Nc2nonc2CO1 | 125.087 | 27.239 | 0.2596 | 5 | 0 |
77,658 | 2.1357 | 1.42927 | 1.25752 | 4.6223 | 78.83 | -0.2417 | -0.0256 | 0.2161 | 1,144.0293 | 0.156806 | -423.001145 | -422.991925 | -422.990981 | -423.034906 | 33.908 | CC1C2(C)COC12C=O | CC1C2(C)COC12C=O | true | CCC12CCC1(C)C2C | C1OC2CC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
128,785 | 4.53276 | 0.84086 | 0.72134 | 1.8624 | 80.34 | -0.2262 | 0.0269 | 0.2531 | 1,583.4313 | 0.159383 | -419.214345 | -419.204796 | -419.203852 | -419.250766 | 32.649 | COCC1=CN(C)N=C1 | COCc1cnn(C)c1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 126.159 | 33.921 | 0.5665 | 3 | 0 |
25,847 | 3.98936 | 1.24637 | 0.96068 | 3.4121 | 70.36 | -0.2611 | -0.0606 | 0.2006 | 1,132.6559 | 0.103906 | -432.949853 | -432.942485 | -432.941541 | -432.982172 | 27.238 | NC(=O)C1=CN=CN=C1 | NC(=O)c1cncnc1 | false | CC(C)C1CCCCC1 | c1cncnc1 | 123.115 | 30.5499 | -0.4245 | 3 | 1 |
32,911 | 4.416 | 0.82865 | 0.73066 | 0.8098 | 75.3 | -0.2152 | 0.0264 | 0.2415 | 1,559.4301 | 0.148021 | -439.134429 | -439.125643 | -439.124698 | -439.168704 | 32.016 | CCCC1=CN=C(O)O1 | CCCc1cnc(O)o1 | false | CCCC1CCC(C)C1 | c1cocn1 | 127.143 | 32.1628 | 1.3327 | 3 | 1 |
133,692 | 2.60612 | 1.14569 | 0.95669 | 3.6403 | 52.54 | -0.2916 | -0.0068 | 0.2849 | 1,188.8427 | 0.094928 | -605.356718 | -605.347693 | -605.346749 | -605.391506 | 31.017 | CC(OC=O)C(F)(F)F | CC(OC=O)C(F)(F)F | true | CCCC(C)C(C)(C)C | 142.076 | 22.666 | 1.1102 | 2 | 0 | |
95,684 | 2.84746 | 1.24232 | 0.94046 | 2.9575 | 78.91 | -0.2314 | -0.016 | 0.2154 | 1,285.5078 | 0.182768 | -424.252915 | -424.243959 | -424.243015 | -424.286853 | 34.04 | CC1CCCC(=O)CO1 | CC1CCCC(=O)CO1 | true | CC1CCCC(C)CC1 | O=C1CCCCOC1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
20,423 | 6.36229 | 1.55055 | 1.36582 | 2.5227 | 63.25 | -0.2428 | 0.0143 | 0.2571 | 877.3033 | 0.110508 | -374.895204 | -374.888743 | -374.887799 | -374.927173 | 23.462 | C1CN1C1=NC=NN1 | c1n[nH]c(N2CC2)n1 | false | C1CCC(C2CC2)C1 | c1n[nH]c(N2CC2)n1 | 110.12 | 28.5957 | -0.3753 | 3 | 1 |
47,866 | 2.22465 | 1.78294 | 1.16045 | 4.8808 | 73.91 | -0.2491 | -0.0573 | 0.1918 | 1,078.1847 | 0.148783 | -439.105098 | -439.096784 | -439.09584 | -439.138803 | 30.784 | N=C1OCCCCC1=O | N=C1OCCCCC1=O | true | CC1CCCCCC1C | N=C1OCCCCC1=O | 127.143 | 32.5367 | 0.73327 | 3 | 1 |
86,672 | 2.35406 | 1.32566 | 1.12314 | 2.0901 | 72.21 | -0.2472 | -0.035 | 0.2121 | 1,177.6588 | 0.15509 | -460.156917 | -460.147019 | -460.146075 | -460.191843 | 35.936 | CC1OC(C=O)C1(C)O | CC1OC(C=O)C1(C)O | true | CCC1CC(C)C1(C)C | C1COC1 | 130.143 | 31.0228 | -0.2764 | 3 | 1 |
71,502 | 2.99356 | 1.61962 | 1.42626 | 4.4007 | 71.91 | -0.2622 | 0.0036 | 0.2658 | 965.8042 | 0.137185 | -421.829194 | -421.822195 | -421.821251 | -421.860419 | 28.023 | CC12CC3C1OC(=O)C23 | CC12CC3C1OC(=O)C32 | false | CC1CC2C3CC2(C)C13 | O=C1OC2C3CC2C13 | 124.139 | 29.584 | 0.5678 | 2 | 0 |
21,200 | 6.7668 | 1.31733 | 1.12543 | 1.9283 | 68.95 | -0.1972 | 0.0223 | 0.2195 | 1,058.0209 | 0.132545 | -376.126867 | -376.118825 | -376.117881 | -376.159596 | 28.028 | CNC1=NN(C)C=N1 | CNc1ncn(C)n1 | false | CCC1CCC(C)C1 | c1nc[nH]n1 | 112.136 | 30.5497 | -0.1432 | 4 | 1 |
68,316 | 3.56459 | 1.05282 | 0.94043 | 1.8847 | 82.01 | -0.2366 | 0.057 | 0.2936 | 1,301.5235 | 0.156826 | -385.796221 | -385.787355 | -385.786411 | -385.829921 | 33.959 | CC12CC(O1)C2CC#C | C#CCC1C2CC1(C)O2 | false | CCCC1C2CC1(C)C2 | C1C2CC1O2 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
96,785 | 3.61593 | 1.12206 | 0.86553 | 1.201 | 84.11 | -0.2525 | -0.0674 | 0.1851 | 1,320.5912 | 0.135418 | -418.0745 | -418.065316 | -418.064372 | -418.109324 | 32.408 | CN=C1NC(=O)C(C)=C1 | CN=C1C=C(C)C(=O)N1 | false | CCC1CC(C)C(C)C1 | N=C1C=CC(=O)N1 | 124.143 | 35.2587 | 0.0908 | 2 | 1 |
127,901 | 4.0036 | 1.20739 | 0.933 | 0.3523 | 74.16 | -0.2534 | -0.0985 | 0.155 | 1,186.1374 | 0.099765 | -466.140695 | -466.132164 | -466.131219 | -466.175567 | 29.544 | CN=C1NC(=N)N=NO1 | CN=c1[nH]c(=N)nno1 | false | CCC1CCCC(C)C1 | N=c1nnoc(=N)[nH]1 | 127.107 | 25.9904 | -1.59233 | 5 | 2 |
34,529 | 3.91731 | 1.32233 | 1.24746 | 3.6864 | 76.17 | -0.2352 | -0.0611 | 0.1742 | 1,008.0459 | 0.115946 | -379.656042 | -379.64952 | -379.648575 | -379.686981 | 26.285 | N#CC1=CC2NC1C=C2 | N#CC1=CC2C=CC1N2 | false | CCC1CC2CCC1C2 | C1=CC2C=CC1N2 | 118.139 | 33.5477 | 0.34658 | 2 | 1 |
108,794 | 3.63836 | 1.02136 | 0.97857 | 1.4031 | 81.85 | -0.2105 | 0.0638 | 0.2743 | 1,352.9765 | 0.182265 | -420.439641 | -420.429729 | -420.428784 | -420.474649 | 36.204 | CNC1=NC(C)(C)CO1 | CNC1=NC(C)(C)CO1 | true | CCC1CCC(C)(C)C1 | C1=NCCO1 | 128.175 | 36.5257 | 0.3706 | 3 | 1 |
118,534 | 3.23363 | 0.76878 | 0.65351 | 2.5717 | 76.35 | -0.261 | 0.026 | 0.287 | 1,683.565 | 0.168338 | -440.283847 | -440.272868 | -440.271924 | -440.321458 | 37.296 | COC(CCO)CC#N | COC(CC#N)CCO | false | CCCC(CC)CCC | 129.159 | 32.7298 | 0.29748 | 3 | 1 | |
128,037 | 4.2365 | 0.99567 | 0.91194 | 4.643 | 67.37 | -0.2678 | -0.0371 | 0.2307 | 1,274.522 | 0.099214 | -469.965217 | -469.957035 | -469.956091 | -469.999278 | 28.3 | CN=COC1=CN=NO1 | CN=COc1cnno1 | false | CCCCC1CCCC1 | c1conn1 | 127.103 | 29.342 | 0.1065 | 5 | 0 |
29,295 | 5.37562 | 0.91313 | 0.83216 | 1.9983 | 80.87 | -0.1764 | 0.0453 | 0.2217 | 1,382.0921 | 0.148458 | -401.965035 | -401.95648 | -401.955536 | -401.998486 | 32.637 | OC1=CNC(=C1)C1CC1 | Oc1c[nH]c(C2CC2)c1 | false | CC1CCC(C2CC2)C1 | c1c[nH]c(C2CC2)c1 | 123.155 | 34.4325 | 1.5977 | 1 | 2 |
63,459 | 2.6657 | 1.24276 | 1.08289 | 1.0842 | 90.81 | -0.2221 | 0.0829 | 0.305 | 1,287.0591 | 0.21506 | -368.373655 | -368.363328 | -368.362384 | -368.408486 | 39.509 | CC1(C)CC1(C)N1CC1 | CC1(C)CC1(C)N1CC1 | true | CC1(C)CC1(C)C1CC1 | C1CC1N1CC1 | 125.215 | 38.376 | 1.4906 | 1 | 0 |
75,419 | 3.191 | 1.28423 | 1.01233 | 4.8907 | 78.96 | -0.2457 | -0.0627 | 0.183 | 1,179.8652 | 0.136635 | -421.871559 | -421.863533 | -421.862589 | -421.904186 | 30.363 | CC1=CCOC(=O)C=C1 | CC1=CCOC(=O)C=C1 | true | CC1CCCC(C)CC1 | O=C1C=CC=CCO1 | 124.139 | 33.856 | 1.0457 | 2 | 0 |
65,849 | 2.71064 | 1.37459 | 1.26168 | 3.3902 | 62.21 | -0.2978 | -0.0215 | 0.2763 | 1,035.0921 | 0.099435 | -473.869848 | -473.861758 | -473.860813 | -473.902767 | 29.211 | CC1(OCC(=O)O1)C#N | CC1(C#N)OCC(=O)O1 | false | CCC1(C)CCC(C)C1 | O=C1COCO1 | 127.099 | 26.062 | -0.20042 | 4 | 0 |
36,780 | 5.71024 | 0.58583 | 0.55164 | 4.2238 | 84.89 | -0.2462 | 0.023 | 0.2692 | 1,981.9485 | 0.183183 | -383.260024 | -383.250417 | -383.249473 | -383.295912 | 34.314 | N#CCNCC1CCC1 | N#CCNCC1CCC1 | true | CCCCCC1CCC1 | C1CCC1 | 124.187 | 35.8237 | 0.89968 | 2 | 1 |
101,982 | 1.87281 | 1.46491 | 1.21749 | 1.0997 | 63.09 | -0.272 | -0.0821 | 0.1899 | 1,097.4467 | 0.108198 | -494.907291 | -494.897675 | -494.896731 | -494.942683 | 32.448 | OCC(C=O)(C=O)C=O | O=CC(C=O)(C=O)CO | false | CCC(CC)(CC)CC | 130.099 | 27.7108 | -1.4382 | 4 | 1 | |
117,699 | 3.61304 | 0.71861 | 0.71498 | 2.7294 | 82.66 | -0.2473 | -0.0258 | 0.2215 | 1,681.0383 | 0.201956 | -425.433521 | -425.422121 | -425.421177 | -425.470795 | 40.596 | CC(C)(CCO)CC=O | CC(C)(CC=O)CCO | false | CCCC(C)(C)CCC | 130.187 | 36.1648 | 0.984 | 2 | 1 | |
108,617 | 2.67132 | 1.14501 | 0.86481 | 1.2414 | 89.84 | -0.2205 | 0.0305 | 0.2509 | 1,424.5796 | 0.204872 | -388.318809 | -388.308474 | -388.30753 | -388.35428 | 38.077 | CCC1=C(C)C(O)CC1 | CCC1=C(C)C(O)CC1 | true | CCC1CCC(C)C1C | C1=CCCC1 | 126.199 | 38.2318 | 1.8676 | 1 | 1 |
106,692 | 2.4649 | 1.49937 | 1.19403 | 2.3713 | 78.85 | -0.2356 | 0.0685 | 0.3042 | 1,125.1996 | 0.170539 | -403.082512 | -403.073746 | -403.072802 | -403.115867 | 33.7 | CC12CC1(CO)N1CC21 | CC12CC1(CO)N1CC12 | false | CCC12CC1(C)C1CC12 | C1C2C1N1CC21 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
15,750 | 6.92588 | 1.07058 | 0.99179 | 1.4764 | 62.95 | -0.2697 | -0.0356 | 0.2341 | 1,139.5219 | 0.107275 | -415.86041 | -415.85271 | -415.851766 | -415.893275 | 26.504 | N=COC(=O)C1CN1 | N=COC(=O)C1CN1 | true | CCCC(C)C1CC1 | C1CN1 | 114.104 | 26.6664 | -0.89153 | 4 | 2 |
116,380 | 2.68053 | 1.22643 | 0.93517 | 2.7961 | 85.73 | -0.2336 | -0.0103 | 0.2233 | 1,350.8571 | 0.206968 | -388.342973 | -388.333708 | -388.332763 | -388.377016 | 35.424 | CCC1CCCCC1=O | CCC1CCCCC1=O | true | CCC1CCCCC1C | O=C1CCCCC1 | 126.199 | 37.256 | 2.1557 | 1 | 0 |
112,394 | 3.46957 | 1.1588 | 0.90059 | 2.1277 | 71.67 | -0.2639 | -0.0184 | 0.2455 | 1,241.1826 | 0.137928 | -455.203957 | -455.195799 | -455.194855 | -455.2372 | 30.691 | OCC1CC(=N)NC1=O | N=C1CC(CO)C(=O)N1 | false | CCC1CC(C)CC1C | N=C1CCC(=O)N1 | 128.131 | 31.0622 | -0.90793 | 3 | 3 |
2,910 | 7.10696 | 2.03428 | 1.61336 | 3.6279 | 57.52 | -0.2452 | -0.023 | 0.2221 | 722.7492 | 0.103796 | -340.671263 | -340.664995 | -340.664051 | -340.70193 | 21.516 | O=CN1CCN=C1 | O=CN1C=NCC1 | false | CCC1CCCC1 | C1=NCCN1 | 98.105 | 26.129 | -0.5133 | 2 | 0 |
49,802 | 2.30923 | 1.55047 | 1.0415 | 2.645 | 74.93 | -0.2473 | -0.0421 | 0.2052 | 1,141.0809 | 0.135508 | -421.867822 | -421.859615 | -421.858671 | -421.901478 | 30.175 | O=CC1C=CCCC1=O | O=CC1C=CCCC1=O | true | CCC1CCCCC1C | O=C1CC=CCC1 | 124.139 | 32.935 | 0.7206 | 2 | 0 |
54,293 | 2.33247 | 1.54447 | 1.07097 | 1.9444 | 69.4 | -0.2502 | -0.0411 | 0.2091 | 1,140.1152 | 0.131287 | -458.975388 | -458.965629 | -458.964685 | -459.011367 | 34.134 | CC(=O)C1(CO1)C(C)=O | CC(=O)C1(C(C)=O)CO1 | false | CC(C)C1(C(C)C)CC1 | C1CO1 | 128.127 | 30.045 | -0.0666 | 3 | 0 |
56,053 | 5.2188 | 0.67482 | 0.62293 | 2.8081 | 80.43 | -0.2307 | 0.0047 | 0.2354 | 1,772.1667 | 0.147735 | -435.295244 | -435.28589 | -435.284945 | -435.330346 | 34.113 | NC(=O)NC=NC1CC1 | NC(=O)NC=NC1CC1 | true | CC(C)CCCC1CC1 | C1CC1 | 127.147 | 34.2331 | -0.1546 | 2 | 2 |
94,751 | 3.83186 | 1.16355 | 1.04025 | 5.216 | 76.79 | -0.2533 | 0.0163 | 0.2696 | 1,184.2479 | 0.14835 | -401.952878 | -401.944735 | -401.943791 | -401.985437 | 31.206 | CC1COC2(CC12)C#N | CC1COC2(C#N)CC12 | false | CCC12CCC(C)C1C2 | C1CC2CC2O1 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
84,745 | 2.09877 | 1.82423 | 1.08042 | 3.5215 | 81.83 | -0.2344 | 0.014 | 0.2484 | 1,155.4337 | 0.171547 | -403.199642 | -403.190568 | -403.189624 | -403.233794 | 33.649 | CC1C=CCC(=O)N1C | CC1C=CCC(=O)N1C | true | CC1CCCC(C)C1C | O=C1CC=CCN1 | 125.171 | 35.989 | 0.7932 | 1 | 0 |
24,531 | 3.91616 | 1.77253 | 1.22023 | 6.4721 | 81.41 | -0.215 | -0.069 | 0.146 | 931.8698 | 0.106067 | -395.784418 | -395.778565 | -395.77762 | -395.814445 | 24.034 | N1C=CN=C2N=CC=C12 | c1c[nH]c2ccnc-2n1 | false | C1CCC2CCCC2C1 | c1c[nH]c2ccnc-2n1 | 119.127 | 33.0047 | 0.9095 | 2 | 1 |
17,376 | 3.8334 | 1.54526 | 1.28012 | 1.5622 | 74.32 | -0.2322 | 0.0798 | 0.3119 | 1,029.8797 | 0.176202 | -348.968027 | -348.959773 | -348.958828 | -349.00054 | 31.52 | CC(C)C1OC2CC12 | CC(C)C1OC2CC21 | false | CC(C)C1CC2CC21 | C1OC2CC12 | 112.172 | 31.606 | 1.4297 | 1 | 0 |
127,061 | 5.47055 | 0.73464 | 0.67387 | 1.3954 | 79.07 | -0.2399 | 0.0253 | 0.2652 | 1,682.5105 | 0.160055 | -419.22169 | -419.212586 | -419.211642 | -419.257165 | 32.284 | CCOCC1=NNC=C1 | CCOCc1cc[nH]n1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 126.159 | 33.9177 | 0.9462 | 2 | 1 |
58,303 | 2.88736 | 0.89127 | 0.8001 | 1.3946 | 86.35 | -0.225 | 0.0691 | 0.2941 | 1,572.5008 | 0.215384 | -405.516891 | -405.506076 | -405.505132 | -405.553189 | 39.822 | CC(O)C(C)CN1CC1 | CC(O)C(C)CN1CC1 | true | CC(C)C(C)CC1CC1 | C1CN1 | 129.203 | 37.2848 | 0.3189 | 2 | 1 |
123,089 | 6.37365 | 0.43647 | 0.41735 | 3.4111 | 87.65 | -0.2424 | 0.0363 | 0.2787 | 2,639.2535 | 0.215457 | -405.602333 | -405.590527 | -405.589583 | -405.641609 | 40.801 | CCCCCCC(N)=O | CCCCCCC(N)=O | true | CCCCCCC(C)C | 129.203 | 37.9534 | 1.4421 | 1 | 1 | |
117,357 | 3.18584 | 0.73143 | 0.65002 | 2.3901 | 86.74 | -0.2354 | -0.007 | 0.2284 | 1,841.6899 | 0.203722 | -388.305664 | -388.295044 | -388.2941 | -388.344036 | 37.762 | CCCC(=O)CC1CC1 | CCCC(=O)CC1CC1 | true | CCCC(C)CC1CC1 | C1CC1 | 126.199 | 37.256 | 2.1557 | 1 | 0 |
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