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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
103,452 | 2.5385 | 1.57766 | 1.31553 | 0.8817 | 83.71 | -0.216 | 0.0249 | 0.2409 | 1,091.3083 | 0.182031 | -387.080164 | -387.071293 | -387.070348 | -387.113274 | 34.214 | COC1(C)C2CC=CC12 | COC1(C)C2C=CCC21 | false | CCC1(C)C2CCCC21 | C1=CC2CC2C1 | 124.183 | 36.151 | 1.5974 | 1 | 0 |
12,898 | 3.27999 | 1.83591 | 1.51124 | 5.6859 | 69.55 | -0.2314 | 0.0355 | 0.2669 | 885.2139 | 0.131224 | -342.752425 | -342.744936 | -342.743992 | -342.78401 | 28.034 | CC12CNC1C2C#N | CC12CNC1C2C#N | true | CCC1C2CCC12C | C1NC2CC12 | 108.144 | 29.0007 | 0.11788 | 2 | 1 |
75,036 | 2.15051 | 1.78749 | 1.06231 | 2.6739 | 83.7 | -0.2082 | -0.0189 | 0.1892 | 1,134.1797 | 0.149403 | -402.011222 | -402.003113 | -402.002169 | -402.043777 | 31.351 | CC1=CC=CNC(=O)C1 | CC1=CC=CNC(=O)C1 | true | CC1CCCCC(C)C1 | O=C1CC=CC=CN1 | 123.155 | 35.6567 | 0.9663 | 1 | 1 |
18,720 | 3.10778 | 2.16182 | 1.47412 | 1.9952 | 70.67 | -0.2399 | 0.0681 | 0.308 | 897.3151 | 0.167942 | -365.043911 | -365.036615 | -365.035671 | -365.075174 | 28.602 | CC1COCC2NC12 | CC1COCC2NC12 | true | CC1CCCC2CC12 | C1CC2NC2CO1 | 113.16 | 30.6947 | -0.0069 | 2 | 1 |
45,406 | 2.33739 | 1.81348 | 1.27648 | 4.0447 | 65.19 | -0.2667 | -0.0335 | 0.2333 | 969.015 | 0.087745 | -456.512529 | -456.505108 | -456.504164 | -456.544612 | 27.5 | O=C1OC2COC12C#C | C#CC12OCC1OC2=O | false | CCC12CCC1CC2C | O=C1OC2COC12 | 124.095 | 27.396 | -0.686 | 3 | 0 |
119,289 | 2.40886 | 1.1983 | 0.95005 | 3.4412 | 80.09 | -0.2737 | 0.0188 | 0.2925 | 1,336.566 | 0.169686 | -403.149494 | -403.139877 | -403.138933 | -403.184419 | 34.836 | CCOC1(CCC1)C#N | CCOC1(C#N)CCC1 | false | CCCC1(CC)CCC1 | C1CCC1 | 125.171 | 33.821 | 1.46918 | 2 | 0 |
129,010 | 4.17814 | 1.6828 | 1.19963 | 2.2637 | 72.1 | -0.2554 | -0.0618 | 0.1936 | 923.0288 | 0.094267 | -411.830191 | -411.824434 | -411.82349 | -411.860233 | 22.945 | N1N=NC2=C1C=NC=C2 | c1cc2nn[nH]c2cn1 | false | C1CCC2CCCC2C1 | c1cc2nn[nH]c2cn1 | 120.115 | 31.6837 | 0.3529 | 3 | 1 |
15,278 | 4.96432 | 1.1539 | 1.01389 | 4.792 | 65.03 | -0.2823 | -0.0021 | 0.2802 | 1,091.4261 | 0.093544 | -361.414855 | -361.407036 | -361.406091 | -361.447761 | 27.539 | C#CC1OC1CC#N | C#CC1OC1CC#N | true | CCCC1CC1CC | C1CO1 | 107.112 | 27.724 | 0.30068 | 2 | 0 |
107,118 | 3.82953 | 1.1213 | 1.08746 | 3.2413 | 71.99 | -0.2217 | 0.0568 | 0.2785 | 1,186.4114 | 0.145855 | -438.981119 | -438.972689 | -438.971745 | -439.013891 | 32.572 | CC12NC1C1(CO)OC21 | CC12NC1C1(CO)OC21 | true | CCC12CC1C1(C)CC12 | N1C2C1C1OC21 | 127.143 | 30.0185 | -1.1396 | 3 | 2 |
97,540 | 2.57123 | 0.82805 | 0.72974 | 3.0319 | 85.85 | -0.2658 | 0.0126 | 0.2784 | 1,664.3587 | 0.157153 | -382.054844 | -382.044013 | -382.043069 | -382.092032 | 38.064 | CCC#CC(C)(N)C#N | CCC#CC(C)(N)C#N | true | CCCCC(C)(C)CC | 122.171 | 36.2724 | 0.64078 | 2 | 1 | |
84,175 | 3.60525 | 1.18858 | 0.98617 | 4.0958 | 76.75 | -0.2539 | -0.0658 | 0.1882 | 1,197.8905 | 0.135382 | -421.829368 | -421.821337 | -421.820392 | -421.862109 | 30.026 | CC1C=C(C=O)C2OC12 | CC1C=C(C=O)C2OC12 | true | CCC1CC(C)C2CC12 | C1=CC2OC2C1 | 124.139 | 31.972 | 0.5288 | 2 | 0 |
1,166 | 3.73099 | 2.16435 | 1.92815 | 0.8963 | 51.49 | -0.2616 | -0.0689 | 0.1927 | 709.9145 | 0.097882 | -381.60777 | -381.600052 | -381.599107 | -381.639582 | 26.757 | CC(O)(C=O)C=O | CC(O)(C=O)C=O | true | CCC(C)(C)CC | 102.089 | 22.7518 | -0.8648 | 3 | 1 | |
12,500 | 3.53073 | 2.15587 | 1.59464 | 5.0155 | 53.91 | -0.2769 | 0.0221 | 0.299 | 787.7183 | 0.108458 | -456.837307 | -456.830542 | -456.829598 | -456.868933 | 24.299 | O=C1OCCOCO1 | O=C1OCCOCO1 | true | CC1CCCCCC1 | O=C1OCCOCO1 | 118.088 | 23.252 | 0.1273 | 4 | 0 |
16,262 | 3.40244 | 1.9985 | 1.43187 | 4.7917 | 61.53 | -0.2683 | -0.0476 | 0.2207 | 824.11 | 0.083885 | -377.497827 | -377.491175 | -377.490231 | -377.528842 | 24.362 | O=C1CC2NC12C#N | N#CC12NC1CC2=O | false | CCC12CC1CC2C | O=C1CC2NC12 | 108.1 | 24.8917 | -0.80662 | 3 | 1 |
7,567 | 3.03423 | 1.86535 | 1.60077 | 2.5131 | 63.84 | -0.232 | 0.0328 | 0.2648 | 882.0302 | 0.141542 | -401.024646 | -401.016243 | -401.015299 | -401.057756 | 30.709 | CC1(CCO1)C(N)=O | CC1(C(N)=O)CCO1 | false | CC(C)C1(C)CCC1 | C1COC1 | 115.132 | 28.1684 | -0.3493 | 2 | 1 |
130,737 | 3.13537 | 1.27482 | 1.02051 | 0.2781 | 65.1 | -0.2565 | -0.0294 | 0.2272 | 1,115.3849 | 0.089116 | -448.883358 | -448.875422 | -448.874478 | -448.91695 | 28.16 | O=C1NN=NN1CC#C | C#CCn1nn[nH]c1=O | false | CCCC1CCCC1C | O=c1[nH]nn[nH]1 | 124.103 | 29.4757 | -1.4004 | 4 | 1 |
63,012 | 2.47595 | 1.77989 | 1.5398 | 1.8299 | 69.99 | -0.2416 | 0.0644 | 0.306 | 951.1417 | 0.147324 | -439.035807 | -439.027955 | -439.027011 | -439.067559 | 31.501 | CC1(O)C2NC2C2OC12 | CC1(O)C2NC2C2OC21 | false | CC1(C)C2CC2C2CC21 | C1C2NC2C2OC12 | 127.143 | 29.9965 | -1.1412 | 3 | 2 |
105,247 | 2.66625 | 1.27918 | 1.00696 | 2.1388 | 74.75 | -0.2484 | 0.0711 | 0.3196 | 1,238.9928 | 0.170175 | -440.234772 | -440.225433 | -440.224489 | -440.268799 | 34.9 | CC1OC1(CO)C1CN1 | CC1OC1(CO)C1CN1 | true | CCC1(C2CC2)CC1C | C1NC1C1CO1 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
94,935 | 2.50896 | 1.48594 | 1.27275 | 1.8306 | 78.65 | -0.2305 | 0.0649 | 0.2954 | 1,115.7176 | 0.181671 | -424.210883 | -424.201667 | -424.200723 | -424.244418 | 35.262 | CC1(C)C2OCC(O)C12 | CC1(C)C2OCC(O)C21 | false | CC1CCC2C1C2(C)C | C1CC2CC2O1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
57,027 | 2.4527 | 1.37128 | 0.92457 | 4.4732 | 69.99 | -0.2737 | -0.0496 | 0.2241 | 1,214.5044 | 0.122343 | -437.89245 | -437.883529 | -437.882585 | -437.926864 | 31.36 | CC(C#N)C1OCC1=O | CC(C#N)C1OCC1=O | true | CCC(C)C1CCC1C | O=C1COC1 | 125.127 | 29.524 | 0.11398 | 3 | 0 |
59,600 | 2.65611 | 1.20711 | 1.07924 | 3.213 | 82.86 | -0.2515 | 0.0316 | 0.2831 | 1,265.4182 | 0.194751 | -404.386756 | -404.377364 | -404.37642 | -404.421083 | 35.463 | CC(C)C1CCC(=N)O1 | CC(C)C1CCC(=N)O1 | true | CC1CCC(C(C)C)C1 | N=C1CCCO1 | 127.187 | 36.6717 | 1.79867 | 2 | 1 |
91,397 | 2.40128 | 1.73213 | 1.51429 | 1.6085 | 71.18 | -0.212 | -0.0229 | 0.1891 | 970.9053 | 0.14831 | -439.061097 | -439.053313 | -439.052369 | -439.093273 | 29.984 | CN1CC2OC(C1)C2=O | CN1CC2OC(C1)C2=O | true | CC1CC2CC(C1)C2C | O=C1C2CNCC1O2 | 127.143 | 31.165 | -0.7317 | 3 | 0 |
58,665 | 1.89147 | 1.52221 | 1.18135 | 1.3018 | 82.41 | -0.2349 | 0.0349 | 0.2698 | 1,190.4355 | 0.167289 | -403.079396 | -403.069112 | -403.068168 | -403.114105 | 38.325 | CC(O)C1(CN1C)C#C | C#CC1(C(C)O)CN1C | false | CCC1(C(C)C)CC1C | C1CN1 | 125.171 | 35.8748 | -0.3154 | 2 | 1 |
60,006 | 3.99471 | 0.67004 | 0.65414 | 4.9904 | 83.58 | -0.2849 | 0.0296 | 0.3145 | 1,802.9552 | 0.191821 | -404.37372 | -404.362762 | -404.361818 | -404.410448 | 39.32 | CC(C)CC(O)CC#N | CC(C)CC(O)CC#N | true | CCCC(C)CC(C)C | 127.187 | 35.6918 | 1.30708 | 2 | 1 | |
15,507 | 3.7299 | 1.9218 | 1.298 | 5.8017 | 65.06 | -0.2388 | 0.0044 | 0.2432 | 899.6071 | 0.121499 | -396.023739 | -396.016397 | -396.015453 | -396.055768 | 26.2 | N=CN1CCNC1=O | N=CN1CCNC1=O | true | CCC1CCCC1C | O=C1NCCN1 | 113.12 | 28.8884 | -0.38133 | 2 | 2 |
24,006 | 1.99232 | 1.86079 | 0.96215 | 3.2265 | 86.35 | -0.2139 | 0.0024 | 0.2162 | 1,142.6509 | 0.100456 | -362.390485 | -362.382389 | -362.381445 | -362.422939 | 31.2 | C#CC1=CNC=C1C#C | C#Cc1c[nH]cc1C#C | false | CCC1CCCC1CC | c1cc[nH]c1 | 115.135 | 36.6627 | 0.9773 | 0 | 1 |
27,880 | 1.96993 | 1.80681 | 0.95394 | 2.8885 | 83.91 | -0.2287 | -0.0093 | 0.2194 | 1,232.779 | 0.148198 | -398.218419 | -398.209313 | -398.208369 | -398.252825 | 33.354 | CC1=CC(N)=NC(C)=N1 | Cc1cc(N)nc(C)n1 | false | CC1CC(C)CC(C)C1 | c1cncnc1 | 123.159 | 35.9184 | 0.67564 | 3 | 1 |
100,991 | 2.66395 | 1.05175 | 0.98328 | 2.0185 | 73.87 | -0.2529 | 0.0541 | 0.307 | 1,321.997 | 0.180196 | -461.330955 | -461.320735 | -461.31979 | -461.366206 | 37.349 | CC(CO)C1(O)COC1 | CC(CO)C1(O)COC1 | true | CCC(C)C1(C)CCC1 | C1COC1 | 132.159 | 32.0186 | -0.6239 | 3 | 2 |
77,536 | 3.08507 | 1.34005 | 1.10873 | 3.9431 | 75.44 | -0.2497 | -0.0024 | 0.2472 | 1,117.0071 | 0.135278 | -417.956175 | -417.947671 | -417.946727 | -417.98891 | 32.561 | CC12CC(O1)(C#N)C2N | CC12CC(C#N)(O1)C2N | false | CCC12CC(C)(C1)C2C | C1C2CC1O2 | 124.143 | 30.4264 | -0.23132 | 3 | 1 |
113,137 | 2.42402 | 1.18929 | 0.89362 | 2.3517 | 73.72 | -0.2686 | -0.0164 | 0.2522 | 1,268.2329 | 0.110851 | -416.742954 | -416.733822 | -416.732877 | -416.777225 | 32.843 | OCC1NC1(C#C)C#N | C#CC1(C#N)NC1CO | false | CCC1CC1(CC)CC | C1CN1 | 122.127 | 31.1865 | -1.15392 | 3 | 2 |
107,445 | 2.74109 | 1.48375 | 1.35074 | 1.6314 | 73.93 | -0.2272 | 0.0712 | 0.2984 | 1,041.0923 | 0.16135 | -419.150791 | -419.143047 | -419.142102 | -419.183129 | 30.8 | OCC12CN1CC1NC21 | OCC12CN1CC1NC12 | false | CCC12CC1CC1CC12 | C1C2NC2C2CN12 | 126.159 | 32.1015 | -1.6129 | 3 | 2 |
114,704 | 3.6419 | 1.11315 | 1.03717 | 2.518 | 78.94 | -0.2406 | 0.0845 | 0.3251 | 1,271.3173 | 0.181555 | -424.219037 | -424.209979 | -424.209035 | -424.252661 | 34.306 | COC1CC2OC2(C)C1 | COC1CC2OC2(C)C1 | true | CCC1CC2CC2(C)C1 | C1CC2OC2C1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
77,655 | 2.1362 | 1.55132 | 1.2384 | 3.8911 | 71.67 | -0.2343 | -0.0287 | 0.2056 | 1,083.9813 | 0.133337 | -458.920725 | -458.911895 | -458.91095 | -458.954013 | 32.597 | CC12COC1(C=O)C2O | CC12COC1(C=O)C2O | true | CCC12CCC1(C)C2C | C1OC2CC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
32,351 | 5.00948 | 1.0411 | 0.8679 | 7.0658 | 72.96 | -0.2197 | -0.0723 | 0.1474 | 1,267.5717 | 0.113162 | -453.981006 | -453.973037 | -453.972093 | -454.013984 | 29.215 | CNC1=COC(=O)N=C1 | CNc1cnc(=O)oc1 | false | CCC1CCC(C)CC1 | O=c1nccco1 | 126.115 | 32.3197 | 0.0765 | 4 | 1 |
34,144 | 2.78239 | 1.66525 | 1.35256 | 2.2795 | 78.54 | -0.2312 | 0.015 | 0.2462 | 990.7743 | 0.136322 | -384.601192 | -384.594026 | -384.593082 | -384.632632 | 29.051 | C#CC12OC3C1CCC23 | C#CC12OC3C1CCC32 | false | CCC12CC3C1CCC32 | C1CC2C3OC2C13 | 120.151 | 32.651 | 0.797 | 1 | 0 |
71,286 | 2.69081 | 2.00624 | 1.45623 | 2.0238 | 75.56 | -0.234 | 0.0135 | 0.2475 | 927.8312 | 0.148799 | -401.90446 | -401.89732 | -401.896376 | -401.935436 | 29.721 | OC12CC3C1N3CC=C2 | OC12C=CCN3C(C1)C32 | false | CC12CCCC3C(C1)C32 | C1=CC2CC3C2N3C1 | 123.155 | 32.9888 | -0.2562 | 2 | 1 |
107,593 | 2.62461 | 1.60494 | 1.15346 | 2.7507 | 75.74 | -0.2282 | -0.014 | 0.2142 | 1,103.7154 | 0.15912 | -423.035588 | -423.027107 | -423.026163 | -423.068559 | 32.216 | COC12CC1CCC2=O | COC12CC1CCC2=O | true | CCC12CC1CCC2C | O=C1CCC2CC12 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
35,718 | 2.39486 | 1.57495 | 1.13194 | 5.3967 | 72.26 | -0.2456 | 0.0214 | 0.2671 | 1,089.0614 | 0.136863 | -417.963916 | -417.955685 | -417.954741 | -417.997474 | 29.947 | N#CC1CNC1C1CO1 | N#CC1CNC1C1CO1 | true | CCC1CCC1C1CC1 | C1CC(C2CO2)N1 | 124.143 | 30.6337 | -0.50322 | 3 | 1 |
104,199 | 2.35739 | 1.24816 | 1.21809 | 2.6024 | 80.99 | -0.2397 | 0.0585 | 0.2982 | 1,233.338 | 0.20316 | -425.428329 | -425.417991 | -425.417047 | -425.462676 | 40.102 | CCC1(O)CCC1(C)O | CCC1(O)CCC1(C)O | true | CCC1(C)CCC1(C)C | C1CCC1 | 130.187 | 35.0986 | 0.6723 | 2 | 2 |
120,573 | 3.66254 | 0.73295 | 0.69308 | 4.4465 | 88.64 | -0.2757 | 0.0392 | 0.3149 | 1,734.7929 | 0.19287 | -367.231271 | -367.220819 | -367.219875 | -367.26714 | 37.804 | CCCC1CC1(C)C#N | CCCC1CC1(C)C#N | true | CCCC1CC1(C)CC | C1CC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
86,189 | 2.12823 | 1.47217 | 0.94602 | 1.3673 | 81.85 | -0.2379 | 0.0161 | 0.254 | 1,282.1133 | 0.180753 | -424.248407 | -424.238203 | -424.237259 | -424.283537 | 37.605 | CC1=C(C)C(O)CC1O | CC1=C(C)C(O)CC1O | true | CC1CC(C)C(C)C1C | C1=CCCC1 | 128.171 | 35.0046 | 0.4483 | 2 | 2 |
32,608 | 2.85638 | 1.26606 | 0.93578 | 5.0244 | 72.15 | -0.1852 | 0.0478 | 0.2329 | 1,250.4819 | 0.136071 | -455.199668 | -455.190637 | -455.189693 | -455.234055 | 32.69 | CCN1C=C(N)OC1=O | CCn1cc(N)oc1=O | false | CCC1CC(C)CC1C | O=c1[nH]cco1 | 128.131 | 33.0544 | 0.0434 | 4 | 1 |
123,772 | 4.17012 | 1.4093 | 1.15962 | 5.2422 | 76.24 | -0.2496 | 0.0095 | 0.2591 | 1,039.455 | 0.126246 | -396.872599 | -396.86568 | -396.864736 | -396.904093 | 26.83 | C1CC11CC2=CN=NN12 | c1nnn2c1CC21CC1 | false | C1CC2CC3(CC3)C2C1 | c1nnn2c1CC21CC1 | 121.143 | 30.934 | 0.3233 | 3 | 0 |
9,631 | 3.74889 | 1.24598 | 1.12079 | 3.8621 | 63.19 | -0.2459 | -0.022 | 0.2239 | 1,072.4289 | 0.127785 | -420.860889 | -420.852268 | -420.851324 | -420.894108 | 31.118 | OCC1(O)CC1C=O | O=CC1CC1(O)CO | false | CCC1CC1(C)CC | C1CC1 | 116.116 | 26.2066 | -1.0714 | 3 | 2 |
86,732 | 3.58183 | 1.06981 | 0.87857 | 3.1712 | 85.38 | -0.2056 | 0.0019 | 0.2074 | 1,363.7304 | 0.170725 | -403.201436 | -403.192071 | -403.191127 | -403.236356 | 34.182 | CC1CN(C=C1)C(C)=O | CC(=O)N1C=CC(C)C1 | false | CC1CCC(C(C)C)C1 | C1=CNCC1 | 125.171 | 35.691 | 0.9983 | 1 | 0 |
25,097 | 3.09526 | 1.58487 | 1.21351 | 2.8657 | 65.21 | -0.2895 | -0.0925 | 0.1971 | 960.0123 | 0.078464 | -468.830586 | -468.823574 | -468.82263 | -468.862696 | 25.326 | N=C1C=NC(=O)OC=N1 | N=c1cnc(=O)ocn1 | false | CC1CCCC(C)CC1 | N=c1cnc(=O)ocn1 | 125.087 | 26.4227 | -1.09073 | 5 | 1 |
22,429 | 3.64063 | 1.24925 | 1.10175 | 1.4225 | 74.15 | -0.2398 | 0.0075 | 0.2473 | 1,118.7771 | 0.149112 | -439.04001 | -439.032537 | -439.031592 | -439.072026 | 29.847 | ON=C1CC2CC(C1)O2 | ON=C1CC2CC(C1)O2 | true | CCC1CC2CC(C1)C2 | N=C1CC2CC(C1)O2 | 127.143 | 31.7335 | 0.7679 | 3 | 1 |
71,588 | 2.92022 | 1.75093 | 1.66115 | 1.2279 | 67.35 | -0.2373 | 0.0016 | 0.2389 | 886.2743 | 0.125377 | -437.836258 | -437.829431 | -437.828487 | -437.867251 | 27.143 | CC12OC3C1OC=NC23 | CC12OC3C1N=COC32 | false | CC12CC3C1CCCC32 | C1=NC2C3OC2C3O1 | 125.127 | 30.431 | -0.0468 | 3 | 0 |
123,110 | 2.27453 | 1.15743 | 0.84537 | 6.1521 | 72.92 | -0.2403 | 0.0322 | 0.2725 | 1,393.7144 | 0.169998 | -477.438233 | -477.428403 | -477.427459 | -477.473885 | 34.922 | C[NH2+]CCOCC([O-])=O | C[NH2+]CCOCC(=O)[O-] | false | CCCCCCC(C)C | 133.147 | 28.5424 | -3.0539 | 3 | 1 | |
2,148 | 3.43018 | 2.83269 | 1.81503 | 0.1293 | 71.81 | -0.2345 | 0.0292 | 0.2637 | 772.1444 | 0.172517 | -273.803873 | -273.79658 | -273.795636 | -273.834701 | 28.207 | CC1CC=CC1C | CC1C=CCC1C | false | CC1CCCC1C | C1=CCCC1 | 96.173 | 32.085 | 2.2185 | 0 | 0 |
34,009 | 3.58895 | 1.33536 | 1.1131 | 1.8975 | 80.6 | -0.2419 | -0.0111 | 0.2308 | 1,105.8506 | 0.135792 | -384.652158 | -384.644363 | -384.643419 | -384.684158 | 30.801 | C#CC12OC1CCC=C2 | C#CC12C=CCCC1O2 | false | CCC12CCCCC1C2 | C1=CC2OC2CC1 | 120.151 | 34.811 | 1.1072 | 1 | 0 |
92,709 | 2.25013 | 1.70856 | 1.08624 | 1.4086 | 88.4 | -0.2167 | 0.029 | 0.2457 | 1,189.6504 | 0.1948 | -367.212162 | -367.203131 | -367.202187 | -367.245521 | 35.263 | CC1CC=C(C)C11CN1 | CC1=CCC(C)C12CN2 | false | CC1CCC(C)C12CC2 | C1=CC2(CC1)CN2 | 123.199 | 38.2717 | 1.3145 | 1 | 1 |
51,852 | 2.94662 | 1.17993 | 0.9484 | 3.4536 | 67.51 | -0.2412 | -0.0446 | 0.1966 | 1,214.0725 | 0.124082 | -475.055644 | -475.047185 | -475.046241 | -475.0904 | 29.774 | O=CNC1COCC1=O | O=CNC1COCC1=O | true | CCCC1CCCC1C | O=C1CCOC1 | 129.115 | 28.8137 | -1.2997 | 3 | 1 |
50,782 | 4.47505 | 0.5577 | 0.51694 | 2.8869 | 82.51 | -0.2485 | -0.029 | 0.2196 | 2,076.2464 | 0.145526 | -401.898025 | -401.888143 | -401.887199 | -401.936763 | 33.526 | O=CCC#CCC1CN1 | O=CCC#CCC1CN1 | true | CCCCCCC1CC1 | C1CN1 | 123.155 | 34.8647 | -0.0593 | 2 | 1 |
87,574 | 2.60981 | 1.44208 | 1.24609 | 0.5396 | 71.64 | -0.24 | 0.0728 | 0.3128 | 1,083.8324 | 0.146686 | -439.011769 | -439.003386 | -439.002442 | -439.044706 | 31.994 | CC1NC11C2OC2C1O | CC1NC12C(O)C1OC12 | false | CC1CC12C(C)C1CC12 | C1NC12CC1OC12 | 127.143 | 29.9965 | -1.1412 | 3 | 2 |
124,134 | 5.96321 | 0.85725 | 0.75303 | 3.4996 | 85.16 | -0.2362 | -0.0747 | 0.1615 | 1,451.2631 | 0.101211 | -395.715416 | -395.70731 | -395.706366 | -395.750045 | 27.869 | CC#CC1=CN=CN=N1 | CC#Cc1cncnn1 | false | CCCC1CCCCC1 | c1cnncn1 | 119.127 | 32.379 | 0.243 | 3 | 0 |
108,166 | 2.61137 | 1.51609 | 1.24089 | 2.5655 | 74.8 | -0.2404 | -0.0009 | 0.2395 | 1,081.5114 | 0.160058 | -419.188711 | -419.180212 | -419.179268 | -419.221704 | 32.31 | CC1N2C=NCC12CO | CC1N2C=NCC12CO | true | CCC12CCCC1C2C | C1=NCC2CN12 | 126.159 | 34.4768 | -0.5365 | 3 | 1 |
119,267 | 1.88976 | 1.07841 | 0.77432 | 0.5466 | 82.67 | -0.2456 | 0.0808 | 0.3263 | 1,576.6789 | 0.203131 | -425.402294 | -425.391457 | -425.390512 | -425.439011 | 39.116 | CCOC1(CCO)CC1 | CCOC1(CCO)CC1 | true | CCCC1(CCC)CC1 | C1CC1 | 130.187 | 35.2938 | 0.9379 | 2 | 1 |
112,057 | 1.99057 | 1.51269 | 0.94299 | 0.5472 | 89.72 | -0.2419 | 0.019 | 0.2609 | 1,300.9202 | 0.182083 | -349.938314 | -349.929003 | -349.928059 | -349.972472 | 35.452 | CCC1C=CCC1C#C | C#CC1CC=CC1CC | false | CCC1CCCC1CC | C1=CCCC1 | 120.195 | 39.861 | 2.2219 | 0 | 0 |
50,712 | 3.23094 | 1.19395 | 0.90827 | 0.7582 | 74.12 | -0.2487 | -0.0383 | 0.2103 | 1,244.8637 | 0.147722 | -439.098154 | -439.089718 | -439.088774 | -439.131995 | 30.691 | O=CC1CCCN=CO1 | O=CC1CCCN=CO1 | true | CCC1CCCCCC1 | C1=NCCCCO1 | 127.143 | 33.53 | 0.3926 | 3 | 0 |
65,868 | 3.08785 | 1.15448 | 1.12404 | 2.9538 | 69.1 | -0.2506 | -0.0385 | 0.2121 | 1,147.4222 | 0.135962 | -455.204587 | -455.195844 | -455.1949 | -455.238388 | 32.078 | CC1(CNC(=O)N1)C=O | CC1(C=O)CNC(=O)N1 | false | CCC1(C)CCC(C)C1 | O=C1NCCN1 | 128.131 | 31.0034 | -0.7432 | 2 | 2 |
133,267 | 2.96631 | 1.35127 | 0.93369 | 2.4928 | 71.64 | -0.2316 | -0.048 | 0.1836 | 1,160.8035 | 0.101138 | -474.158374 | -474.150423 | -474.149479 | -474.191677 | 28.262 | CN=C1C=NNC(F)=N1 | CN=c1cn[nH]c(F)n1 | false | CCC1CCCC(C)C1 | N=c1cn[nH]cn1 | 128.11 | 27.8277 | -0.5257 | 3 | 1 |
115,426 | 3.14939 | 1.08603 | 0.87478 | 0.7162 | 78.42 | -0.2599 | 0.0355 | 0.2954 | 1,347.2355 | 0.158208 | -422.99453 | -422.985322 | -422.984378 | -423.029117 | 33.62 | COC1CCC(O1)C#C | C#CC1CCC(OC)O1 | false | CCC1CCC(CC)C1 | C1CCOC1 | 126.155 | 33.737 | 0.7711 | 2 | 0 |
18,229 | 3.82897 | 1.82174 | 1.55385 | 2.6029 | 63.84 | -0.2386 | -0.0274 | 0.2112 | 841.6837 | 0.131102 | -383.731004 | -383.724021 | -383.723077 | -383.762677 | 25.999 | O=CC1COC2CC12 | O=CC1COC2CC12 | true | CCC1CCC2CC12 | C1CC2CC2O1 | 112.128 | 27.401 | 0.2202 | 2 | 0 |
74,995 | 2.96628 | 1.39034 | 1.13063 | 1.4767 | 84.6 | -0.2307 | 0.0251 | 0.2558 | 1,165.9094 | 0.184453 | -387.099238 | -387.091087 | -387.090142 | -387.131909 | 31.891 | CC1=CC2COC2CC1 | CC1=CC2COC2CC1 | true | CC1CCC2CCC2C1 | C1=CC2COC2CC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
84,864 | 2.56307 | 1.60598 | 1.0681 | 3.9007 | 76.65 | -0.2444 | -0.0626 | 0.1818 | 1,103.2476 | 0.136383 | -421.851122 | -421.84324 | -421.842296 | -421.883683 | 30.456 | OC1C=CCC=CC1=O | O=C1C=CCC=CC1O | false | CC1CCCCCC1C | O=C1C=CCC=CC1 | 124.139 | 33.9108 | 0.4325 | 2 | 1 |
125,493 | 4.72076 | 1.05252 | 0.90971 | 2.7945 | 78.48 | -0.2472 | 0.0136 | 0.2608 | 1,304.4508 | 0.14925 | -398.148301 | -398.140041 | -398.139097 | -398.182083 | 30.161 | CC1=NN(C=N1)C1CC1 | Cc1ncn(C2CC2)n1 | false | CC1CCC(C2CC2)C1 | c1ncn(C2CC2)n1 | 123.159 | 33.03 | 0.92142 | 3 | 0 |
81,562 | 3.09304 | 1.18753 | 1.04772 | 3.2746 | 79.95 | -0.2384 | 0.0282 | 0.2666 | 1,232.3587 | 0.171303 | -403.131542 | -403.122619 | -403.121675 | -403.165727 | 33.836 | CC1C2CC1C2C(N)=O | CC1C2CC1C2C(N)=O | true | CC(C)C1C2CC1C2C | C1C2CC1C2 | 125.171 | 33.4454 | 0.3737 | 1 | 1 |
37,103 | 3.68523 | 1.6443 | 1.55122 | 1.65 | 79.18 | -0.1923 | 0.0165 | 0.2087 | 918.5409 | 0.149892 | -364.721107 | -364.714594 | -364.71365 | -364.751422 | 28.118 | C1C23CC=CC12C1NC31 | C1=CC23CC2(C1)C1NC13 | false | C1CC23CC2(C1)C1CC13 | C1=CC23CC2(C1)C1NC13 | 119.167 | 33.9517 | 0.6768 | 1 | 1 |
68,519 | 2.65806 | 1.86364 | 1.47383 | 2.4812 | 68.12 | -0.2342 | -0.0171 | 0.2171 | 913.6277 | 0.124782 | -437.831779 | -437.824637 | -437.823693 | -437.863052 | 28.674 | OC12CC(N3CC13)C2=O | O=C1C2CC1(O)C1CN21 | false | CC1C2CC1(C)C1CC21 | O=C1C2CC1N1CC21 | 125.127 | 28.8558 | -1.2433 | 3 | 1 |
67,516 | 2.38661 | 1.80094 | 1.54249 | 2.9671 | 75.6 | -0.2327 | -0.0345 | 0.1982 | 963.1638 | 0.146836 | -401.897989 | -401.890137 | -401.889193 | -401.930006 | 30.844 | CC12C(CC1=O)C1CN21 | CC12C(=O)CC1C1CN12 | false | CC1CC2C3CC3C12C | O=C1CC2C3CN3C12 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
29,940 | 3.31828 | 1.39282 | 0.9931 | 5.4555 | 79.77 | -0.2288 | -0.0445 | 0.1843 | 1,175.7345 | 0.136577 | -418.085281 | -418.076748 | -418.075804 | -418.118836 | 30.944 | CN1C=CC(C)=NC1=O | Cc1ccn(C)c(=O)n1 | false | CC1CCC(C)C(C)C1 | O=c1nccc[nH]1 | 124.143 | 34.215 | 0.08872 | 3 | 0 |
57,735 | 3.15502 | 0.87795 | 0.81662 | 1.3392 | 66.38 | -0.2695 | -0.0437 | 0.2258 | 1,414.8669 | 0.131094 | -496.125326 | -496.11504 | -496.114095 | -496.162029 | 35.058 | CC(O)(COC=O)C=O | CC(O)(C=O)COC=O | false | CCCCC(C)(C)CC | 132.115 | 28.7038 | -0.8907 | 4 | 1 | |
94,990 | 2.85951 | 1.76578 | 1.36823 | 0.6549 | 77.64 | -0.2293 | 0.0853 | 0.3146 | 1,003.4483 | 0.173397 | -403.112713 | -403.1053 | -403.104356 | -403.144168 | 30.084 | CC1OCC2C3CC1N23 | CC1OCC2C3CC1N23 | true | CC1CCC2C3CC1C23 | C1OCC2C3CC1N23 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
58,390 | 2.13744 | 1.1876 | 0.79935 | 3.5756 | 79.08 | -0.2843 | -0.0011 | 0.2833 | 1,434.4938 | 0.156693 | -419.220412 | -419.20998 | -419.209036 | -419.256813 | 36.172 | CC(C)C(OC=N)C#N | CC(C)C(C#N)OC=N | false | CCCC(CC)C(C)C | 126.159 | 34.1077 | 1.15825 | 3 | 1 | |
14,599 | 14.49077 | 0.5884 | 0.57485 | 3.466 | 74.14 | -0.2725 | -0.0528 | 0.2196 | 1,751.7769 | 0.093582 | -361.459116 | -361.450648 | -361.449703 | -361.493546 | 27.8 | O=CCCC#CC#N | N#CC#CCCC=O | false | CCCCCCCC | 107.112 | 28.687 | 0.49248 | 2 | 0 | |
74,405 | 2.60104 | 1.51646 | 1.27989 | 3.2093 | 78.86 | -0.2309 | 0.0022 | 0.2331 | 1,080.9994 | 0.146766 | -401.935594 | -401.92709 | -401.926146 | -401.968426 | 32.266 | CC1=CC2(C)NC1C2=O | CC1=CC2(C)NC1C2=O | true | CC1CC2(C)CC1C2C | O=C1C2C=CC1N2 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
98,599 | 2.58136 | 1.28499 | 1.02451 | 2.4527 | 77.09 | -0.2457 | 0.0419 | 0.2876 | 1,256.588 | 0.168721 | -440.304277 | -440.293987 | -440.293043 | -440.339816 | 36.015 | COC(=O)N1C(C)C1C | COC(=O)N1C(C)C1C | true | CCC(C)C1C(C)C1C | C1CN1 | 129.159 | 33.168 | 0.8454 | 2 | 0 |
29,740 | 3.47346 | 1.33327 | 0.96934 | 2.1678 | 78.7 | -0.2001 | -0.0017 | 0.1984 | 1,141.7893 | 0.112429 | -416.823166 | -416.814456 | -416.813512 | -416.857371 | 31.392 | CN1C(O)=NC=C1C#C | C#Cc1cnc(O)n1C | false | CCC1CCC(C)C1C | c1c[nH]cn1 | 122.127 | 32.8078 | 0.107 | 3 | 1 |
103,032 | 2.37385 | 1.78393 | 1.20921 | 3.5413 | 76.62 | -0.2798 | 0.0226 | 0.3024 | 1,056.0669 | 0.147715 | -401.897382 | -401.889188 | -401.888243 | -401.930141 | 31.059 | COC1(C#N)C2CC1C2 | COC1(C#N)C2CC1C2 | true | CCC1(CC)C2CC1C2 | C1C2CC1C2 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
53,752 | 3.82701 | 0.74563 | 0.66144 | 2.3125 | 83.37 | -0.2451 | -0.0512 | 0.1939 | 1,700.7608 | 0.145029 | -401.902018 | -401.892122 | -401.891178 | -401.939089 | 34.007 | CC(=O)C#CCN1CC1 | CC(=O)C#CCN1CC1 | true | CC(C)CCCC1CC1 | C1CN1 | 123.155 | 34.897 | -0.1056 | 2 | 0 |
16,568 | 2.85942 | 2.47731 | 2.07552 | 1.2754 | 72.97 | -0.2452 | 0.0783 | 0.3235 | 792.5343 | 0.181782 | -349.027797 | -349.021416 | -349.020471 | -349.057928 | 26.626 | C1CC2CC1COC2 | C1CC2COCC1C2 | false | C1CC2CCC(C1)C2 | C1CC2COCC1C2 | 112.172 | 31.65 | 1.4329 | 1 | 0 |
51,408 | 5.97141 | 0.93938 | 0.91642 | 2.2882 | 64.41 | -0.2709 | -0.0278 | 0.2431 | 1,213.2519 | 0.100259 | -473.769065 | -473.761515 | -473.76057 | -473.801828 | 27.241 | O=COC1C2NC1C2=O | O=COC1C2NC1C2=O | true | CCCC1C2CC1C2C | O=C1C2CC1N2 | 127.099 | 26.6557 | -1.5489 | 4 | 1 |
113,279 | 2.62064 | 1.07976 | 0.86956 | 5.095 | 75.75 | -0.2741 | -0.0512 | 0.2229 | 1,357.8166 | 0.134097 | -418.004135 | -417.994646 | -417.993702 | -418.039168 | 33.252 | CCC1NC1(C=O)C#N | CCC1NC1(C#N)C=O | false | CCC1CC1(CC)CC | C1CN1 | 124.143 | 31.6227 | -0.17052 | 3 | 1 |
102,713 | 3.17864 | 0.88442 | 0.7603 | 2.2543 | 78.24 | -0.2449 | 0.0173 | 0.2621 | 1,556.7946 | 0.167815 | -440.247986 | -440.237495 | -440.23655 | -440.285037 | 35.818 | COC(CC1CO1)=NC | CN=C(CC1CO1)OC | false | CCC(CC)CC1CC1 | C1CO1 | 129.159 | 34.725 | 0.45 | 3 | 0 |
67,626 | 2.3626 | 1.93221 | 1.59035 | 1.727 | 81.79 | -0.2145 | 0.0871 | 0.3016 | 980.5763 | 0.171701 | -365.972717 | -365.964907 | -365.963963 | -366.004442 | 31.433 | CC12C3C4CC1C2(C)N34 | CC12C3C4CC1C2(C)N43 | false | CC12C3C4CC1C2(C)C43 | C1C2C3C2N2C1C32 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
109,892 | 2.37796 | 1.45622 | 1.0655 | 1.8937 | 82.82 | -0.2124 | 0.0751 | 0.2875 | 1,231.0772 | 0.19371 | -404.300518 | -404.291348 | -404.290404 | -404.33449 | 34.488 | CCC1C2OCC2N1C | CCC1C2OCC2N1C | true | CCC1C(C)C2CCC12 | C1OC2CNC12 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
9,605 | 3.75842 | 1.40753 | 1.20081 | 6.2426 | 66.28 | -0.2665 | 0.0205 | 0.287 | 1,013.0733 | 0.129626 | -379.907684 | -379.899084 | -379.898139 | -379.940618 | 30.739 | CC1(CO)NC1C#N | CC1(CO)NC1C#N | true | CCC1CC1(C)CC | C1CN1 | 112.132 | 28.0275 | -0.76722 | 3 | 2 |
103,130 | 2.83538 | 1.12801 | 1.05643 | 1.3 | 78.02 | -0.2355 | -0.0392 | 0.1962 | 1,240.1084 | 0.167974 | -440.259345 | -440.249113 | -440.248169 | -440.294336 | 36.909 | CN1C(C=O)C1(C)CO | CN1C(C=O)C1(C)CO | true | CCC1C(C)C1(C)CC | C1CN1 | 129.159 | 33.1058 | -0.7497 | 3 | 1 |
74,355 | 3.9459 | 0.84194 | 0.75749 | 4.5864 | 81.3 | -0.2514 | 0.0027 | 0.2541 | 1,527.3843 | 0.158456 | -423.072449 | -423.063319 | -423.062375 | -423.107547 | 32.655 | CC1=CC(CC1)OC=O | CC1=CC(OC=O)CC1 | false | CCCC1CCC(C)C1 | C1=CCCC1 | 126.155 | 33.928 | 1.2681 | 2 | 0 |
100,303 | 2.30033 | 1.18669 | 1.04742 | 2.3053 | 81.02 | -0.2483 | 0.0604 | 0.3086 | 1,303.3692 | 0.20469 | -425.402455 | -425.392123 | -425.391179 | -425.437326 | 39.273 | CC(CO)(CO)C1CC1 | CC(CO)(CO)C1CC1 | true | CCC(C)(CC)C1CC1 | C1CC1 | 130.187 | 35.0026 | 0.3873 | 2 | 2 |
16,616 | 3.50477 | 2.17201 | 1.48211 | 3.1295 | 63.23 | -0.2447 | -0.0683 | 0.1764 | 825.7705 | 0.106741 | -382.544915 | -382.53795 | -382.537006 | -382.576177 | 25.639 | CC1=CC2OC2C1=O | CC1=CC2OC2C1=O | true | CC1CC2CC2C1C | O=C1C=CC2OC12 | 110.112 | 27.425 | 0.2828 | 2 | 0 |
30,960 | 2.46146 | 1.3998 | 0.94065 | 4.9771 | 69.21 | -0.1945 | 0.0423 | 0.2369 | 1,213.9147 | 0.125193 | -471.244872 | -471.236004 | -471.23506 | -471.278543 | 32.336 | CNC1=C(N)NC(=O)O1 | CNc1oc(=O)[nH]c1N | false | CCC1CC(C)CC1C | O=c1[nH]cco1 | 129.119 | 33.2878 | -0.4082 | 4 | 3 |
124,276 | 4.32463 | 1.0258 | 0.83772 | 4.6487 | 78.18 | -0.2385 | -0.033 | 0.2056 | 1,356.4127 | 0.135877 | -418.065416 | -418.056361 | -418.055417 | -418.100111 | 31.868 | CC(=O)C1=NNC(C)=C1 | CC(=O)c1cc(C)[nH]n1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]c1 | 124.143 | 33.3292 | 0.92072 | 2 | 1 |
26,633 | 3.24883 | 1.25578 | 0.91523 | 2.2071 | 85.54 | -0.1971 | 0.0204 | 0.2174 | 1,237.3172 | 0.135392 | -380.882163 | -380.872564 | -380.87162 | -380.917761 | 34.728 | CC1=C(N)NC=C1C#C | C#Cc1c[nH]c(N)c1C | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 120.155 | 37.8771 | 0.88662 | 1 | 2 |
56,120 | 4.53881 | 0.85896 | 0.8477 | 4.4725 | 60.48 | -0.2892 | -0.0921 | 0.1971 | 1,327.0857 | 0.08731 | -489.93689 | -489.927788 | -489.926843 | -489.972137 | 30.849 | NC(=O)OCC(=O)C#N | N#CC(=O)COC(N)=O | false | CCC(C)CCC(C)C | 128.087 | 26.1554 | -0.82562 | 4 | 1 | |
73,492 | 2.66603 | 1.71675 | 1.37705 | 0.1239 | 87.62 | -0.2505 | 0.0814 | 0.3319 | 1,065.2385 | 0.2096 | -351.178877 | -351.171195 | -351.170251 | -351.21053 | 32.172 | CC12CCC3CCC1C23 | CC12CCC3CCC1C32 | false | CC12CCC3CCC1C32 | C1CC2C3CCC1C23 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
123,374 | 3.72262 | 1.05603 | 0.93224 | 4.1551 | 68.49 | -0.2279 | -0.0337 | 0.1942 | 1,217.8388 | 0.100105 | -432.791291 | -432.783218 | -432.782274 | -432.825036 | 29.152 | C#CCNC1=CON=N1 | C#CCNc1conn1 | false | CCCCC1CCCC1 | c1conn1 | 123.115 | 31.6207 | 0.1147 | 4 | 1 |
106,656 | 2.7879 | 1.2575 | 1.0232 | 1.1516 | 69.77 | -0.2296 | 0.0029 | 0.2325 | 1,176.4954 | 0.135949 | -455.123482 | -455.114596 | -455.113652 | -455.1573 | 33.08 | NC12CC1(CO)NC2=O | NC12CC1(CO)NC2=O | true | CCC12CC(C)C1(C)C2 | O=C1NC2CC12 | 128.131 | 29.4949 | -2.0515 | 3 | 3 |
41,274 | 2.79397 | 1.97356 | 1.79001 | 0.1376 | 85.71 | -0.2346 | 0.0961 | 0.3306 | 908.4373 | 0.1861 | -349.889549 | -349.88312 | -349.882176 | -349.919689 | 28.872 | C1CC23CC4CC12CC34 | C1CC23CC4CC12CC43 | false | C1CC23CC4CC12CC43 | C1CC23CC4CC12CC43 | 120.195 | 34.931 | 2.1965 | 0 | 0 |
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