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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
81,462 | 3.06584 | 1.55938 | 1.43718 | 0.2066 | 73.61 | -0.2295 | 0.0711 | 0.3006 | 983.0714 | 0.161271 | -422.983264 | -422.976122 | -422.975178 | -423.014251 | 30.011 | OC1C2CC1C1CC1O2 | OC1C2CC1C1CC1O2 | true | CC1C2CC3CC3C1C2 | C1C2CC1C1CC1O2 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
9,478 | 2.96238 | 1.68697 | 1.57231 | 5.2453 | 65.11 | -0.2585 | 0.0089 | 0.2673 | 905.0168 | 0.129843 | -379.908068 | -379.899643 | -379.898699 | -379.940973 | 30.33 | CC1(OCC1N)C#N | CC1(C#N)OCC1N | false | CCC1(C)CCC1C | C1COC1 | 112.132 | 27.9454 | -0.37382 | 3 | 1 |
89,690 | 3.58228 | 1.18426 | 1.08072 | 4.4253 | 83.62 | -0.3005 | 0.0293 | 0.3299 | 1,187.4599 | 0.173288 | -366.030348 | -366.02241 | -366.021466 | -366.062513 | 31.697 | CC1CC2(CC1C2)C#N | CC1CC2(C#N)CC1C2 | false | CCC12CC(C)C(C1)C2 | C1CC2CC1C2 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
65,343 | 3.01142 | 0.96533 | 0.93763 | 4.4284 | 85.19 | -0.2641 | 0.0391 | 0.3032 | 1,376.4374 | 0.170425 | -366.007438 | -365.99813 | -365.997186 | -366.041873 | 34.676 | CC1(CC1C1CC1)C#N | CC1(C#N)CC1C1CC1 | false | CCC1(C)CC1C1CC1 | C1CC1C1CC1 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
29,327 | 3.37593 | 1.28618 | 0.93271 | 1.7353 | 81.75 | -0.182 | 0.0066 | 0.1887 | 1,181.3107 | 0.111841 | -416.804083 | -416.7948 | -416.793856 | -416.837651 | 34.191 | NC1=CNC(C#C)=C1O | C#Cc1[nH]cc(N)c1O | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 122.127 | 34.8049 | 0.2838 | 2 | 3 |
85,111 | 2.0651 | 1.609 | 1.23534 | 3.3695 | 67.91 | -0.262 | -0.018 | 0.2441 | 1,067.6169 | 0.109239 | -457.747703 | -457.738547 | -457.737603 | -457.781579 | 32.933 | CC1OC(=O)C1(O)C#C | C#CC1(O)C(=O)OC1C | false | CCC1(C)C(C)CC1C | O=C1CCO1 | 126.111 | 29.3368 | -0.704 | 3 | 1 |
126,878 | 5.17718 | 0.88111 | 0.80727 | 1.7872 | 73.49 | -0.1916 | 0.0429 | 0.2345 | 1,420.944 | 0.136684 | -451.337202 | -451.328265 | -451.327321 | -451.371364 | 32.778 | CCN=C1NN=C(O)N1 | CCN=c1[nH]nc(O)[nH]1 | false | CCCC1CCC(C)C1 | N=c1[nH]cn[nH]1 | 128.135 | 30.7072 | -0.636 | 3 | 3 |
100,187 | 2.02828 | 1.41546 | 1.05507 | 3.1648 | 78.59 | -0.221 | -0.0183 | 0.2027 | 1,255.0196 | 0.190097 | -441.46596 | -441.454723 | -441.453779 | -441.501981 | 40.406 | CN(C)C(C)(CO)C=O | CN(C)C(C)(C=O)CO | false | CCC(C)(CC)C(C)C | 131.175 | 35.2418 | -0.5021 | 3 | 1 | |
109,924 | 2.18122 | 1.30689 | 1.01166 | 1.3609 | 81.78 | -0.2497 | 0.0698 | 0.3195 | 1,305.1356 | 0.203297 | -425.41692 | -425.406349 | -425.405405 | -425.451769 | 39.961 | CC1CC(C)(O)C1CO | CC1CC(C)(O)C1CO | true | CCC1C(C)CC1(C)C | C1CCC1 | 130.187 | 34.9806 | 0.3857 | 2 | 2 |
11,744 | 4.84207 | 1.39823 | 1.28215 | 2.5829 | 71.19 | -0.2354 | 0.0786 | 0.314 | 1,017.0303 | 0.165894 | -365.018093 | -365.010134 | -365.00919 | -365.050073 | 30.616 | CC1CC2(CO)CN12 | CC1CC2(CO)CN12 | true | CCC12CC(C)C1C2 | C1CN2CC12 | 113.16 | 30.6018 | -0.1747 | 2 | 1 |
24,087 | 3.62944 | 1.02932 | 0.90044 | 1.347 | 80.09 | -0.1773 | 0.0472 | 0.2245 | 1,300.0953 | 0.136665 | -380.85327 | -380.844627 | -380.843683 | -380.887151 | 32.68 | C#CCNC1=CNC=C1 | C#CCNc1cc[nH]c1 | false | CCCCC1CCCC1 | c1cc[nH]c1 | 120.155 | 38.1154 | 1.0598 | 1 | 2 |
35,674 | 4.90953 | 1.02787 | 0.96721 | 4.1806 | 67.67 | -0.2881 | -0.0017 | 0.2865 | 1,179.3204 | 0.10013 | -436.645814 | -436.63771 | -436.636765 | -436.679436 | 28.937 | C#CC1OCC(O1)C#N | C#CC1OCC(C#N)O1 | false | CCC1CCC(CC)C1 | C1COCO1 | 123.111 | 29.059 | -0.11532 | 3 | 0 |
9,936 | 3.20202 | 1.55576 | 1.42409 | 2.5665 | 63.13 | -0.2593 | -0.0024 | 0.257 | 932.0289 | 0.116875 | -399.786947 | -399.778379 | -399.777435 | -399.81979 | 30.793 | CC1C(O)C1(O)C#N | CC1C(O)C1(O)C#N | true | CCC1(C)C(C)C1C | C1CC1 | 113.116 | 25.7336 | -0.74832 | 3 | 2 |
89,369 | 2.94808 | 1.54181 | 1.37539 | 1.4677 | 81.64 | -0.2421 | 0.0133 | 0.2554 | 1,060.3344 | 0.183524 | -387.103115 | -387.09507 | -387.094125 | -387.134977 | 32.979 | CC1CC2(C)OC1C=C2 | CC1CC2(C)C=CC1O2 | false | CC1CC2(C)CCC1C2 | C1=CC2CCC1O2 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
40,960 | 3.25706 | 1.33063 | 1.18815 | 0.212 | 78.39 | -0.2306 | 0.0892 | 0.3198 | 1,134.5145 | 0.184419 | -424.215762 | -424.207873 | -424.206929 | -424.247966 | 31.573 | C1CC2(C1)COCCO2 | C1CC2(C1)COCCO2 | true | C1CCC2(CC1)CCC2 | C1CC2(C1)COCCO2 | 128.171 | 33.353 | 0.9559 | 2 | 0 |
32,311 | 2.78603 | 1.61162 | 1.0276 | 2.1371 | 74.22 | -0.2178 | -0.047 | 0.1708 | 1,100.1517 | 0.113362 | -453.963265 | -453.955447 | -453.954503 | -453.995897 | 28.738 | COC1=NC=COC1=N | COc1nccoc1=N | false | CCC1CCCCC1C | N=c1cncco1 | 126.115 | 28.9097 | 0.16267 | 4 | 1 |
73,400 | 2.55576 | 1.94775 | 1.48076 | 1.7336 | 80.7 | -0.2273 | 0.0738 | 0.3011 | 980.302 | 0.185473 | -387.08901 | -387.081732 | -387.080788 | -387.120132 | 30.436 | CC12COC3C1CCC23 | CC12COC3C1CCC32 | false | CC12CCC3C1CCC32 | C1OC2C3CCC2C13 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
15,445 | 4.19902 | 1.12257 | 1.02636 | 3.8635 | 69.06 | -0.2316 | 0.0595 | 0.2911 | 1,189.5668 | 0.164747 | -402.150526 | -402.141522 | -402.140578 | -402.184607 | 32.359 | OCCN1CC1CO | OCCN1CC1CO | true | CCCC1CC1CC | C1CN1 | 117.148 | 29.5326 | -1.3448 | 3 | 2 |
42,757 | 2.90534 | 1.35105 | 1.12882 | 5.9825 | 66.61 | -0.272 | -0.026 | 0.2461 | 1,069.2111 | 0.099463 | -436.636588 | -436.628767 | -436.627822 | -436.66974 | 28.283 | O=C1C2CC1(CC#N)O2 | N#CCC12CC(O1)C2=O | false | CCCC12CC(C1)C2C | O=C1C2CC1O2 | 123.111 | 27.458 | 0.01048 | 3 | 0 |
122,591 | 3.665 | 0.7713 | 0.6715 | 2.6948 | 81.22 | -0.2308 | 0.0243 | 0.255 | 1,717.7406 | 0.182616 | -420.394178 | -420.384425 | -420.383481 | -420.429882 | 34.922 | CCCNC1COC1=N | CCCNC1COC1=N | true | CCCCC1CCC1C | N=C1CCO1 | 128.175 | 35.7604 | 0.36207 | 3 | 2 |
111,297 | 3.14639 | 1.20034 | 1.03264 | 2.6848 | 79.32 | -0.2378 | 0.078 | 0.3158 | 1,261.8091 | 0.179738 | -424.185479 | -424.175661 | -424.174717 | -424.219924 | 36.003 | COC1C2OC2(C)C1C | COC1C(C)C2(C)OC12 | false | CCC1C(C)C2(C)CC12 | C1CC2OC12 | 128.171 | 33.239 | 0.8086 | 2 | 0 |
5,623 | 3.24116 | 1.87391 | 1.2021 | 1.7551 | 67.63 | -0.1879 | 0.0418 | 0.2297 | 974.4859 | 0.13206 | -379.928422 | -379.920556 | -379.919612 | -379.960505 | 29.358 | CNC1=COC=C1N | CNc1cocc1N | false | CCC1CCCC1C | c1ccoc1 | 112.132 | 32.6671 | 0.9035 | 3 | 2 |
3,464 | 5.33684 | 2.56588 | 2.52653 | 1.313 | 61.06 | -0.2248 | 0.0173 | 0.2421 | 607.6153 | 0.126748 | -308.477672 | -308.472025 | -308.471081 | -308.506617 | 23.092 | OC1C2CC1C=C2 | OC1C2C=CC1C2 | false | CC1C2CCC1C2 | C1=CC2CC1C2 | 96.129 | 26.7438 | 0.5532 | 1 | 1 |
126,817 | 2.9237 | 1.56583 | 1.1063 | 3.7484 | 74.99 | -0.2516 | -0.0828 | 0.1688 | 1,078.9803 | 0.125745 | -434.101242 | -434.093414 | -434.09247 | -434.134135 | 28.772 | CCN1N=CC=NC1=O | CCn1nccnc1=O | false | CCC1CCCCC1C | O=c1nccn[nH]1 | 125.131 | 31.966 | -0.3418 | 4 | 0 |
83,645 | 2.36092 | 1.70716 | 1.27286 | 1.7576 | 82.02 | -0.2361 | 0.0718 | 0.3079 | 1,087.7379 | 0.18273 | -387.04157 | -387.033209 | -387.032265 | -387.074715 | 32.638 | CC1C2COC2C11CC1 | CC1C2COC2C12CC2 | false | CC1C2CCC2C12CC2 | C1OC2C1CC21CC1 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
126,870 | 4.68526 | 0.92378 | 0.80128 | 3.1406 | 80.88 | -0.2563 | -0.074 | 0.1823 | 1,401.3551 | 0.123204 | -433.991222 | -433.982904 | -433.98196 | -434.025681 | 29.928 | CCN=C1C=NON=C1 | CCN=c1cnonc1 | false | CCCC1CCCCC1 | N=c1cnonc1 | 125.131 | 30.402 | -0.0098 | 4 | 0 |
43,653 | 2.88152 | 1.28424 | 1.06196 | 3.7081 | 68.62 | -0.2629 | -0.0799 | 0.183 | 1,108.6939 | 0.102245 | -432.906756 | -432.898926 | -432.897982 | -432.93989 | 28.523 | N=C1NC(CC1=O)C#N | N#CC1CC(=O)C(=N)N1 | false | CCC1CC(C)C(C)C1 | N=C1NCCC1=O | 123.115 | 29.8874 | -0.58175 | 3 | 2 |
25,224 | 3.40545 | 1.62487 | 1.10769 | 5.3753 | 75.3 | -0.2167 | 0.0076 | 0.2243 | 1,020.5089 | 0.116499 | -416.854354 | -416.847627 | -416.846683 | -416.885418 | 26.525 | N=C1OCC2=C1C=CN2 | N=C1OCc2[nH]ccc21 | false | CC1CCC2CCCC12 | N=C1OCc2[nH]ccc21 | 122.127 | 32.4104 | 0.87027 | 2 | 2 |
17,141 | 4.24134 | 2.03161 | 1.65049 | 1.7053 | 72.77 | -0.2346 | 0.0206 | 0.2553 | 794.766 | 0.118887 | -325.390179 | -325.383795 | -325.382851 | -325.420409 | 25.61 | C#CC12CC3C1CN23 | C#CC12CC3C1CN32 | false | CCC12CC3C1CC32 | C1C2C3CN2C13 | 105.14 | 30.165 | 0.0761 | 1 | 0 |
61,619 | 3.42517 | 0.86105 | 0.74688 | 2.2758 | 82.44 | -0.2254 | 0.0332 | 0.2586 | 1,550.9908 | 0.167926 | -403.073666 | -403.063476 | -403.062532 | -403.109142 | 37.309 | CC1CN1CC(O)C#C | C#CC(O)CN1CC1C | false | CCC(C)CC1CC1C | C1CN1 | 125.171 | 35.8748 | -0.3154 | 2 | 1 |
18,145 | 3.62096 | 1.98224 | 1.609 | 4.6535 | 57.49 | -0.2601 | -0.014 | 0.2461 | 785.974 | 0.095255 | -398.54772 | -398.540918 | -398.539974 | -398.578752 | 25.244 | OC1C2OC(C#N)C12 | N#CC1OC2C(O)C12 | false | CCC1CC2C(C)C12 | C1OC2CC12 | 111.1 | 23.7708 | -0.73192 | 3 | 1 |
78,966 | 2.5728 | 2.11715 | 1.56886 | 1.3162 | 65.73 | -0.228 | 0.0659 | 0.2938 | 867.0284 | 0.124794 | -437.78702 | -437.780082 | -437.779138 | -437.817941 | 28.216 | OC1C2C3C4N3C2C14O | OC1C2C3C4N3C2C14O | true | CC1C2C3C4C3C1(C)C24 | C1C2C3C1C1C2N31 | 125.127 | 27.6496 | -1.8432 | 3 | 2 |
76,063 | 2.64143 | 1.32334 | 1.13019 | 2.7975 | 70.48 | -0.2499 | 0.0219 | 0.2718 | 1,114.5633 | 0.123262 | -437.854666 | -437.84613 | -437.845186 | -437.888256 | 30.916 | OC1C(C#N)C11CCO1 | N#CC1C(O)C12CCO2 | false | CCC1C(C)C12CCC2 | C1CC2(CC2)O1 | 125.127 | 28.4098 | -0.34022 | 3 | 1 |
6,971 | 2.44259 | 2.16069 | 1.60679 | 0.0934 | 82.26 | -0.2353 | 0.0289 | 0.2642 | 956.1007 | 0.200114 | -313.093367 | -313.084811 | -313.083867 | -313.125476 | 34.077 | CC1C=CCC1(C)C | CC1C=CCC1(C)C | true | CC1CCCC1(C)C | C1=CCCC1 | 110.2 | 36.702 | 2.6086 | 0 | 0 |
76,565 | 2.91809 | 1.2585 | 1.21792 | 1.9632 | 73.18 | -0.2259 | 0.0229 | 0.2488 | 1,116.4033 | 0.147677 | -439.079647 | -439.071105 | -439.07016 | -439.112797 | 31.849 | CC1C(O)C11COC=N1 | CC1C(O)C12COC=N2 | false | CC1C(C)C12CCCC2 | C1=NC2(CC2)CO1 | 127.143 | 32.3458 | -0.2057 | 3 | 1 |
129,444 | 4.42098 | 1.12658 | 0.89844 | 5.2367 | 62.3 | -0.252 | -0.0584 | 0.1935 | 1,189.7681 | 0.090332 | -486.099471 | -486.091438 | -486.090493 | -486.132399 | 29.183 | NC(=O)C1=NC(N)=NO1 | NC(=O)c1nc(N)no1 | false | CC1CCC(C(C)C)C1 | c1ncon1 | 128.091 | 27.2283 | -1.2493 | 5 | 2 |
57,043 | 3.31419 | 1.09276 | 1.02316 | 3.2302 | 62.96 | -0.2836 | -0.0581 | 0.2255 | 1,160.5026 | 0.099045 | -473.813569 | -473.805147 | -473.804203 | -473.847397 | 29.649 | OC(C#N)C1OCC1=O | N#CC(O)C1OCC1=O | false | CCC(C)C1CCC1C | O=C1COC1 | 127.099 | 26.3668 | -1.16122 | 4 | 1 |
103,240 | 2.77337 | 1.48798 | 1.18153 | 1.3678 | 74.37 | -0.2281 | 0.0512 | 0.2793 | 1,097.8986 | 0.156996 | -422.933283 | -422.924738 | -422.923794 | -422.966291 | 33.485 | CCC1(O)C2C3OC3C12 | CCC1(O)C2C3OC3C21 | false | CCC1(C)C2C3CC3C21 | C1C2C1C1OC21 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
127,191 | 2.41209 | 2.0466 | 1.11488 | 0.7709 | 67.81 | -0.2645 | -0.0806 | 0.1839 | 998.1545 | 0.1026 | -466.196418 | -466.188639 | -466.187695 | -466.229216 | 28.045 | CN1C(=O)NN=NC1=N | Cn1c(=N)nn[nH]c1=O | false | CC1CCCC(C)C1C | N=c1nn[nH]c(=O)[nH]1 | 127.107 | 27.4784 | -2.01713 | 5 | 2 |
83,605 | 2.34865 | 1.71617 | 1.25861 | 3.9811 | 78.47 | -0.2226 | 0.027 | 0.2497 | 1,078.4193 | 0.158342 | -419.178379 | -419.169335 | -419.16839 | -419.21211 | 33.103 | CN1C2COC2(C)C1=N | CN1C(=N)C2(C)OCC12 | false | CC1C(C)C2(C)CCC12 | N=C1NC2COC12 | 126.159 | 33.6347 | 0.06657 | 2 | 1 |
113,911 | 3.16474 | 0.93423 | 0.79845 | 4.9209 | 73.03 | -0.229 | 0.0442 | 0.2732 | 1,440.2515 | 0.158357 | -456.335863 | -456.326028 | -456.325083 | -456.371621 | 35.429 | NC(=O)CN1CC1CO | NC(=O)CN1CC1CO | true | CCC1CC1CC(C)C | C1CN1 | 130.147 | 31.6412 | -1.8518 | 3 | 2 |
22,420 | 3.42014 | 1.19007 | 1.03229 | 1.2356 | 83.28 | -0.2344 | 0.0238 | 0.2582 | 1,218.3968 | 0.171496 | -403.108672 | -403.100451 | -403.099507 | -403.141019 | 33.067 | CC12CC(C1)C(C2)=NO | CC12CC(=NO)C(C1)C2 | false | CCC1CC2(C)CC1C2 | N=C1CC2CC1C2 | 125.171 | 34.6695 | 1.6366 | 2 | 1 |
118,752 | 2.48757 | 0.9909 | 0.83046 | 1.3918 | 89.51 | -0.2382 | 0.0822 | 0.3204 | 1,569.9497 | 0.22692 | -389.499006 | -389.488287 | -389.487342 | -389.534964 | 40.031 | CCCC1(C)CC(C)O1 | CCCC1(C)CC(C)O1 | true | CCCC1(C)CC(C)C1 | C1COC1 | 128.215 | 38.477 | 2.354 | 1 | 0 |
39,687 | 4.03969 | 0.91112 | 0.79155 | 2.0277 | 84.75 | -0.2408 | 0.0728 | 0.3135 | 1,496.8787 | 0.207858 | -388.285644 | -388.276597 | -388.275653 | -388.321937 | 32.943 | C1OCC1C1CCCC1 | C1CCC(C2COC2)C1 | false | C1CCC(C2CCC2)C1 | C1CCC(C2COC2)C1 | 126.199 | 36.267 | 1.823 | 1 | 0 |
103,294 | 2.51227 | 1.38257 | 1.32894 | 3.0942 | 75.02 | -0.251 | 0.0596 | 0.3107 | 1,093.6651 | 0.170581 | -440.19443 | -440.18545 | -440.184506 | -440.227749 | 34.868 | CC1(CO)N2CC1(O)C2 | CC1(CO)N2CC1(O)C2 | true | CCC1(C)C2CC1(C)C2 | C1C2CN1C2 | 129.159 | 32.0136 | -1.2023 | 3 | 2 |
45,834 | 2.3158 | 1.7621 | 1.07442 | 3.3493 | 72.6 | -0.2644 | -0.0288 | 0.2357 | 1,079.8874 | 0.124997 | -437.925886 | -437.918093 | -437.917149 | -437.958999 | 29.176 | N=C1CC=CCC(=O)O1 | N=C1CC=CCC(=O)O1 | true | CC1CCCCC(C)C1 | N=C1CC=CCC(=O)O1 | 125.127 | 32.1927 | 0.85687 | 3 | 1 |
32,465 | 2.88281 | 1.40175 | 1.00347 | 12.4307 | 75.22 | -0.1187 | -0.0087 | 0.11 | 1,134.7395 | 0.124574 | -474.978895 | -474.970628 | -474.969684 | -475.011546 | 31.567 | [NH3+]CC1=COC([O-])=C1O | [NH3+]Cc1coc([O-])c1O | false | CCC1CCC(C)C1C | c1ccoc1 | 129.115 | 26.4109 | -1.1993 | 3 | 2 |
93,093 | 2.18303 | 1.65192 | 0.98921 | 1.7943 | 77.36 | -0.2407 | 0.0183 | 0.259 | 1,220.7102 | 0.170648 | -440.301724 | -440.292728 | -440.291784 | -440.335397 | 33.687 | CC1CN=COC(C)O1 | CC1CN=COC(C)O1 | true | CC1CCCCC(C)C1 | C1=NCCOCO1 | 129.159 | 34.453 | 0.796 | 3 | 0 |
6,101 | 4.57689 | 1.17016 | 1.07701 | 2.3375 | 65.21 | -0.261 | 0.0048 | 0.2657 | 1,163.7816 | 0.151276 | -422.120103 | -422.110653 | -422.109709 | -422.155047 | 33.04 | CC(O)COC(C)=O | CC(=O)OCC(C)O | false | CC(C)CCC(C)C | 118.132 | 28.3138 | -0.0697 | 3 | 1 | |
12,642 | 3.48219 | 1.94645 | 1.27832 | 3.5978 | 72.3 | -0.235 | -0.0174 | 0.2176 | 955.6552 | 0.14223 | -363.922949 | -363.91468 | -363.913735 | -363.955684 | 29.365 | CN1CC=C(C)C1=O | CC1=CCN(C)C1=O | false | CC1CCC(C)C1C | O=C1C=CCN1 | 111.144 | 31.394 | 0.4047 | 1 | 0 |
29,356 | 2.04327 | 1.88797 | 0.98128 | 1.6603 | 73.88 | -0.1843 | 0.0234 | 0.2077 | 1,108.1871 | 0.099787 | -436.687048 | -436.678339 | -436.677395 | -436.719932 | 32.829 | OC1=CNC(O)=C1C#C | C#Cc1c(O)c[nH]c1O | false | CCC1C(C)CCC1C | c1cc[nH]c1 | 123.111 | 32.0573 | 0.4072 | 2 | 3 |
109,832 | 2.15478 | 1.37016 | 0.97134 | 3.8806 | 76.73 | -0.2362 | -0.0428 | 0.1933 | 1,263.163 | 0.169052 | -440.251162 | -440.241376 | -440.240432 | -440.285948 | 35.441 | CC1C(CO)N1CC=O | CC1C(CO)N1CC=O | true | CCCC1C(C)C1CC | C1CN1 | 129.159 | 33.1058 | -0.7497 | 3 | 1 |
97,126 | 2.35806 | 1.20721 | 0.83838 | 2.083 | 80.47 | -0.2473 | 0.0261 | 0.2734 | 1,370.5845 | 0.145576 | -401.906019 | -401.896394 | -401.89545 | -401.941498 | 33.789 | CN=C1OCC1CC#C | C#CCC1COC1=NC | false | CCCC1CCC1CC | N=C1CCO1 | 123.155 | 36.251 | 0.6844 | 2 | 0 |
94,280 | 3.10183 | 1.50389 | 1.23018 | 1.2822 | 71.6 | -0.2281 | 0.0686 | 0.2968 | 1,037.7867 | 0.147877 | -438.977052 | -438.969378 | -438.968434 | -439.009271 | 30.293 | OC1CNC11C2CC1O2 | OC1CNC12C1CC2O1 | false | CC1CCC12C1CC2C1 | C1CC2(N1)C1CC2O1 | 127.143 | 30.0185 | -1.1396 | 3 | 2 |
35,329 | 4.75864 | 0.96508 | 0.92301 | 2.2739 | 74.45 | -0.2515 | 0.0145 | 0.2659 | 1,278.5671 | 0.134246 | -421.745386 | -421.737012 | -421.736068 | -421.779331 | 30.903 | C#CC1CC2(COC2)O1 | C#CC1CC2(COC2)O1 | true | CCC1CC2(CCC2)C1 | C1CC2(COC2)O1 | 124.139 | 31.873 | 0.1775 | 2 | 0 |
113,350 | 2.68438 | 0.95691 | 0.82697 | 3.0315 | 80.9 | -0.248 | -0.0161 | 0.2319 | 1,470.4841 | 0.179922 | -424.224021 | -424.213602 | -424.212658 | -424.259815 | 37.339 | CCC1(CC1CO)C=O | CCC1(C=O)CC1CO | false | CCC1CC1(CC)CC | C1CC1 | 128.171 | 33.9808 | 0.5939 | 2 | 1 |
112,750 | 2.47459 | 1.27351 | 0.96623 | 1.9567 | 83.38 | -0.2388 | 0.0756 | 0.3144 | 1,321.4289 | 0.193297 | -404.304188 | -404.294519 | -404.293575 | -404.338791 | 35.976 | COC1CC(C)C11CN1 | COC1CC(C)C12CN2 | false | CCC1CC(C)C12CC2 | C1CC2(C1)CN2 | 127.187 | 35.3117 | 0.3832 | 2 | 1 |
23,879 | 3.01113 | 1.58235 | 1.31794 | 1.9131 | 47.54 | -0.2686 | -0.0414 | 0.2272 | 910.1644 | 0.089749 | -530.122663 | -530.114458 | -530.113514 | -530.156174 | 28.08 | CC(C=O)C(F)(F)F | CC(C=O)C(F)(F)F | true | CCC(C)C(C)(C)C | 126.077 | 21.283 | 1.3837 | 1 | 0 | |
87,699 | 2.96348 | 1.18636 | 1.01717 | 2.9207 | 74.79 | -0.2331 | -0.0378 | 0.1953 | 1,222.8835 | 0.145164 | -439.048316 | -439.039037 | -439.038092 | -439.082782 | 33.516 | CN1CC11CC(O)C1=O | CN1CC12CC(O)C2=O | false | CC1CC2(CC2C)C1C | O=C1CCC12CN2 | 127.143 | 30.9918 | -0.9957 | 3 | 1 |
72,884 | 2.84376 | 1.50497 | 1.20896 | 1.4987 | 82.73 | -0.2203 | 0.0786 | 0.2989 | 1,124.1969 | 0.181608 | -387.053082 | -387.044604 | -387.04366 | -387.085968 | 33.663 | CC12CCC1C1(CC1)O2 | CC12CCC1C1(CC1)O2 | true | CC12CCC1C1(CC1)C2 | C1CC2C1OC21CC1 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
125,464 | 5.4798 | 1.30783 | 1.06284 | 3.7221 | 70.99 | -0.2253 | -0.0179 | 0.2074 | 1,057.223 | 0.104248 | -429.060777 | -429.053741 | -429.052797 | -429.092444 | 26.35 | CC1=NC2=C(N1)N=NN2 | Cc1nc2[nH]nnc2[nH]1 | false | CC1CC2CCCC2C1 | c1nc2[nH]nnc2[nH]1 | 123.119 | 30.7714 | -0.01058 | 3 | 2 |
2,780 | 4.75231 | 1.91386 | 1.45643 | 2.498 | 61.68 | -0.242 | -0.0236 | 0.2184 | 846.4641 | 0.136226 | -325.773675 | -325.766275 | -325.765331 | -325.805427 | 26.494 | CCC1NCC1=O | CCC1NCC1=O | true | CCC1CCC1C | O=C1CNC1 | 99.133 | 27.0887 | -0.0627 | 2 | 1 |
121,384 | 3.93481 | 0.92855 | 0.81798 | 1.7511 | 76.6 | -0.2417 | 0.0229 | 0.2646 | 1,430.5473 | 0.171899 | -440.285727 | -440.276733 | -440.275789 | -440.320383 | 32.449 | COCC1CCOC=N1 | COCC1CCOC=N1 | true | CCCC1CCCCC1 | C1=NCCCO1 | 129.159 | 34.725 | 0.45 | 3 | 0 |
9,832 | 3.78542 | 1.55283 | 1.22336 | 1.6219 | 69.27 | -0.2658 | 0.0172 | 0.283 | 1,030.0328 | 0.152412 | -384.970167 | -384.961365 | -384.960421 | -385.003672 | 31.588 | COC(=O)C1(C)CC1 | COC(=O)C1(C)CC1 | true | CCC(C)C1(C)CC1 | C1CC1 | 114.144 | 29.357 | 0.9595 | 2 | 0 |
112,757 | 2.46083 | 1.20389 | 0.92139 | 0.3513 | 75.16 | -0.2377 | 0.0617 | 0.2994 | 1,299.7646 | 0.170341 | -440.232652 | -440.223261 | -440.222316 | -440.267002 | 35.112 | OCC1CC(O)C11CN1 | OCC1CC(O)C12CN2 | false | CCC1CC(C)C12CC2 | C1CC2(C1)CN2 | 129.159 | 31.9333 | -1.2985 | 3 | 3 |
105,423 | 2.25337 | 1.30188 | 0.97554 | 2.6667 | 70.01 | -0.2624 | 0.0048 | 0.2672 | 1,236.9414 | 0.146109 | -476.182111 | -476.172868 | -476.171924 | -476.21682 | 32.936 | OCC1(COC1)OC=N | N=COC1(CO)COC1 | false | CCCC1(CC)CCC1 | C1COC1 | 131.131 | 30.5045 | -0.62863 | 4 | 2 |
55,123 | 2.68302 | 1.4865 | 1.15906 | 3.3091 | 76.55 | -0.2274 | 0.0531 | 0.2805 | 1,115.9646 | 0.159567 | -419.216339 | -419.207543 | -419.206598 | -419.249641 | 33.631 | CC12CC1CN2C(N)=O | CC12CC1CN2C(N)=O | true | CC(C)C1CC2CC21C | C1NC2CC12 | 126.159 | 32.8014 | 0.1593 | 1 | 1 |
50,760 | 2.68715 | 1.09317 | 0.86514 | 2.9774 | 86.05 | -0.2418 | -0.0146 | 0.2273 | 1,404.3352 | 0.207364 | -388.319621 | -388.310402 | -388.309458 | -388.354197 | 34.686 | O=CC1CCCCCC1 | O=CC1CCCCCC1 | true | CCC1CCCCCC1 | C1CCCCCC1 | 126.199 | 37.256 | 2.1557 | 1 | 0 |
52,970 | 4.61119 | 0.9038 | 0.84306 | 1.6642 | 87.74 | -0.1996 | 0.0413 | 0.2409 | 1,425.8226 | 0.14672 | -364.702822 | -364.694235 | -364.693291 | -364.73781 | 32.121 | CC#CC12CC1C1NC21 | CC#CC12CC1C1NC12 | false | CCCC12CC1C1CC12 | C1C2C1C1NC21 | 119.167 | 34.7017 | 0.37 | 1 | 1 |
128,332 | 2.72797 | 1.21279 | 0.85035 | 1.7407 | 75.63 | -0.1893 | 0.0423 | 0.2317 | 1,332.056 | 0.148556 | -435.270873 | -435.261382 | -435.260438 | -435.306251 | 33.656 | CNC1=NNC=C1CO | CNc1n[nH]cc1CO | false | CCC1CCCC1CC | c1cn[nH]c1 | 127.147 | 34.0572 | -0.0563 | 3 | 3 |
130,874 | 2.69326 | 1.33775 | 0.8938 | 3.3822 | 69.31 | -0.2616 | -0.0758 | 0.1858 | 1,176.9645 | 0.09003 | -452.781144 | -452.773538 | -452.772594 | -452.813914 | 26.615 | O=CC1=CNN=C1C=O | O=Cc1c[nH]nc1C=O | false | CCC1CCCC1CC | c1cn[nH]c1 | 124.099 | 29.3627 | 0.0347 | 3 | 1 |
50,940 | 1.72621 | 1.63183 | 0.90579 | 0.9819 | 70.12 | -0.2545 | -0.0482 | 0.2063 | 1,248.1434 | 0.135326 | -455.143709 | -455.134714 | -455.13377 | -455.178259 | 31.725 | O=CNC(C=O)C1CN1 | O=CNC(C=O)C1CN1 | true | CCCC(CC)C1CC1 | C1CN1 | 128.131 | 30.8424 | -1.7283 | 3 | 2 |
17,966 | 2.43417 | 2.20565 | 1.35219 | 0.2915 | 83 | -0.2339 | 0.0253 | 0.2592 | 1,001.1092 | 0.203538 | -313.085473 | -313.077743 | -313.076799 | -313.117008 | 31.111 | C1CCCC=CCC1 | C1=CCCCCCC1 | false | C1CCCCCCC1 | C1=CCCCCCC1 | 110.2 | 36.842 | 2.8968 | 0 | 0 |
124,078 | 5.02688 | 1.01924 | 0.96637 | 3.8743 | 69.64 | -0.2409 | -0.0007 | 0.2401 | 1,211.0096 | 0.127524 | -434.065136 | -434.057728 | -434.056784 | -434.098931 | 26.532 | C1OCC1C1=NNC=N1 | c1nc(C2COC2)n[nH]1 | false | C1CCC(C2CCC2)C1 | c1nc(C2COC2)n[nH]1 | 125.131 | 29.9427 | -0.0815 | 3 | 1 |
98,009 | 4.45577 | 0.58612 | 0.57386 | 3.1324 | 82.82 | -0.27 | -0.0699 | 0.2001 | 1,984.3223 | 0.131417 | -421.836788 | -421.826146 | -421.825202 | -421.874699 | 35.218 | CCC(=O)C#CC(C)=O | CCC(=O)C#CC(C)=O | true | CCC(C)CCC(C)C | 124.139 | 33.755 | 0.5579 | 2 | 0 | |
42,099 | 3.12101 | 1.19475 | 1.15543 | 0.021 | 90.62 | -0.2944 | 0.0685 | 0.3628 | 1,250.4997 | 0.232893 | -352.393589 | -352.384846 | -352.383902 | -352.427678 | 34.267 | C1CCC2(C1)CCCC2 | C1CCC2(C1)CCCC2 | true | C1CCC2(C1)CCCC2 | C1CCC2(C1)CCCC2 | 124.227 | 39.369 | 3.1208 | 0 | 0 |
74,230 | 2.31472 | 1.58899 | 1.04324 | 6.2561 | 77.21 | -0.2182 | -0.0149 | 0.2033 | 1,144.7951 | 0.149734 | -439.131424 | -439.123197 | -439.122252 | -439.164163 | 31.777 | NC1=CC(=O)OCCC1 | NC1=CC(=O)OCCC1 | true | CC1CCCCC(C)C1 | O=C1C=CCCCO1 | 127.143 | 32.4634 | 0.166 | 3 | 1 |
12,607 | 3.21994 | 2.26204 | 1.35385 | 2.9742 | 64.65 | -0.2415 | 0.0029 | 0.2443 | 865.1793 | 0.12082 | -396.042576 | -396.035026 | -396.034082 | -396.074471 | 27.343 | CN1C(=N)NCC1=O | CN1C(=N)NCC1=O | true | CC1CCC(C)C1C | N=C1NCC(=O)N1 | 113.12 | 28.4994 | -1.01723 | 2 | 2 |
113,213 | 3.06936 | 1.03976 | 0.8882 | 3.0035 | 71.89 | -0.2606 | 0.0681 | 0.3287 | 1,348.0803 | 0.156697 | -460.113668 | -460.104109 | -460.103165 | -460.148599 | 34.55 | CC1(OC1CO)C1CO1 | CC1(C2CO2)OC1CO | false | CCC1CC1(C)C1CC1 | C1OC1C1CO1 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
67,402 | 2.72335 | 1.55849 | 1.29161 | 4.8076 | 78.29 | -0.2441 | 0.0089 | 0.253 | 1,029.9555 | 0.13721 | -380.825521 | -380.817852 | -380.816908 | -380.857558 | 29.643 | CC12C3CC1NC23C#N | CC12C3CC1C2(C#N)N3 | false | CCC12CC3CC1C32C | C1C2NC3C1C23 | 120.155 | 31.4817 | 0.26038 | 2 | 1 |
36,644 | 5.60061 | 0.75205 | 0.74561 | 4.7098 | 81.06 | -0.2424 | 0.0385 | 0.2808 | 1,537.4339 | 0.161012 | -382.003603 | -381.99546 | -381.994516 | -382.037406 | 30.472 | N#CCCC1C2CN1C2 | N#CCCC1C2CN1C2 | true | CCCCC1C2CC1C2 | C1C2CN1C2 | 122.171 | 33.698 | 0.60418 | 2 | 0 |
55,794 | 4.13231 | 0.92962 | 0.86591 | 2.472 | 83.59 | -0.2418 | -0.0081 | 0.2337 | 1,426.7078 | 0.181885 | -387.06076 | -387.051873 | -387.050929 | -387.09586 | 33.164 | CC(=O)CC1C2CC1C2 | CC(=O)CC1C2CC1C2 | true | CC(C)CC1C2CC1C2 | C1C2CC1C2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
37,883 | 3.0081 | 2.21873 | 2.16038 | 0.4578 | 72.41 | -0.2153 | 0.0801 | 0.2954 | 780.1223 | 0.152743 | -401.914285 | -401.908928 | -401.907984 | -401.943602 | 24.352 | C1C2C3OC4CC3N2C14 | C1C2OC3C1N1C2CC31 | false | C1C2CC3C1C1CC2C31 | C1C2OC3C1N1C2CC31 | 123.155 | 31.098 | -0.0174 | 2 | 0 |
124,673 | 3.46903 | 1.13612 | 0.91598 | 1.9894 | 66.83 | -0.2612 | -0.0467 | 0.2145 | 1,216.5525 | 0.111648 | -453.954173 | -453.945813 | -453.944869 | -453.989376 | 28.673 | CC(C=O)C1=NOC=N1 | CC(C=O)c1ncon1 | false | CCC(C)C1CCCC1 | c1ncon1 | 126.115 | 28.777 | 0.372 | 4 | 0 |
14,092 | 2.99036 | 1.66321 | 1.43054 | 1.5003 | 75.29 | -0.2495 | 0.0776 | 0.3271 | 994.5815 | 0.176601 | -348.9829 | -348.974502 | -348.973557 | -349.015406 | 32.262 | CC1CC11CCC1O | CC1CC12CCC2O | false | CC1CCC12CC2C | C1CC2(C1)CC2 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
73,506 | 2.90316 | 1.84465 | 1.46536 | 1.1339 | 66.2 | -0.2331 | 0.0623 | 0.2954 | 912.7899 | 0.137421 | -458.939653 | -458.932651 | -458.931706 | -458.97079 | 28.156 | OC12COC3COC1C23 | OC12COC3COC1C32 | false | CC12CCC3CCC1C32 | C1OC2C3COC1C32 | 128.127 | 27.9198 | -0.8551 | 3 | 1 |
88,133 | 2.80111 | 1.4414 | 1.09357 | 4.5922 | 68.7 | -0.2596 | -0.0096 | 0.25 | 1,121.9192 | 0.135633 | -458.99165 | -458.983373 | -458.982429 | -459.024894 | 30.314 | CC1OC11CCOC1=O | CC1OC12CCOC2=O | false | CC1CCCC12CC2C | O=C1OCCC12CO2 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
55,896 | 3.63434 | 0.76037 | 0.67368 | 2.6081 | 78.19 | -0.249 | -0.0213 | 0.2277 | 1,654.3023 | 0.155909 | -423.046985 | -423.037067 | -423.036123 | -423.083492 | 34.695 | CC(=O)CC1CC1C=O | CC(=O)CC1CC1C=O | true | CCC1CC1CC(C)C | C1CC1 | 126.155 | 32.959 | 0.8005 | 2 | 0 |
76,957 | 2.60165 | 1.36139 | 1.18562 | 4.3924 | 70.89 | -0.2479 | -0.0402 | 0.2076 | 1,112.2922 | 0.132604 | -458.972996 | -458.963631 | -458.962687 | -459.007915 | 33.2 | CC(=O)C1C(O)C1C=O | CC(=O)C1C(O)C1C=O | true | CCC1C(C)C1C(C)C | C1CC1 | 128.127 | 29.7318 | -0.6188 | 3 | 1 |
7,329 | 4.25995 | 1.18425 | 0.98553 | 0.3577 | 63.65 | -0.2393 | -0.0281 | 0.2112 | 1,181.5678 | 0.130549 | -417.136716 | -417.127817 | -417.126873 | -417.171225 | 31.149 | CCNC(=O)C(N)=O | CCNC(=O)C(N)=O | true | CCCC(C)C(C)C | 116.12 | 27.8781 | -1.3922 | 2 | 2 | |
398 | 5.65815 | 3.06401 | 2.39381 | 0.7654 | 59.61 | -0.24 | 0.0571 | 0.2972 | 582.3195 | 0.118255 | -233.255259 | -233.2487 | -233.247756 | -233.284774 | 24.638 | CC1(CC1)C#C | C#CC1(C)CC1 | false | CCC1(C)CC1 | C1CC1 | 80.13 | 26.174 | 1.4197 | 0 | 0 |
48,522 | 2.84319 | 1.68781 | 1.21544 | 2.0986 | 63.6 | -0.2492 | -0.0489 | 0.2003 | 957.4557 | 0.087493 | -456.509233 | -456.502072 | -456.501128 | -456.541275 | 26.222 | O=CC12C3OC(C13)C2=O | O=CC12C(=O)C3OC1C32 | false | CCC12C(C)C3CC1C32 | O=C1C2OC3C1C23 | 124.095 | 25.655 | -0.8484 | 3 | 0 |
100,394 | 2.08275 | 1.18354 | 1.00455 | 3.6589 | 73 | -0.2503 | -0.0424 | 0.2078 | 1,294.0449 | 0.153624 | -460.166128 | -460.15533 | -460.154385 | -460.203101 | 36.887 | COC(C)(CC=O)C=O | COC(C)(C=O)CC=O | false | CCCC(C)(CC)CC | 130.143 | 32.159 | 0.1794 | 3 | 0 | |
12,576 | 3.08718 | 2.01446 | 1.24719 | 4.161 | 72.41 | -0.237 | -0.0128 | 0.2242 | 964.6027 | 0.141633 | -363.931514 | -363.922795 | -363.921851 | -363.965647 | 30.398 | CC1=C(C)C(=O)NC1 | CC1=C(C)C(=O)NC1 | true | CC1CCC(C)C1C | O=C1C=CCN1 | 111.144 | 31.3837 | 0.4526 | 1 | 1 |
40,142 | 2.63905 | 1.50308 | 1.23176 | 2.5522 | 74.78 | -0.248 | 0.0617 | 0.3097 | 1,083.6531 | 0.158834 | -422.965131 | -422.957023 | -422.956078 | -422.99827 | 30.798 | C1CC11COC11COC1 | C1CC12COC21COC1 | false | C1CC2(C1)CCC21CC1 | C1CC12COC21COC1 | 126.155 | 31.169 | 0.5658 | 2 | 0 |
119,671 | 3.75146 | 1.04049 | 0.9458 | 2.0059 | 79.4 | -0.2297 | 0.0765 | 0.3062 | 1,296.0421 | 0.171127 | -403.044295 | -403.035993 | -403.035049 | -403.077675 | 31.894 | OCCC12CC3C1CN23 | OCCC12CC3C1CN32 | false | CCCC12CC3C1CC32 | C1C2C3CN2C13 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
34,327 | 2.3442 | 1.85258 | 1.33838 | 4.49 | 74.46 | -0.2491 | -0.0028 | 0.2464 | 978.4945 | 0.127105 | -396.9191 | -396.911806 | -396.910862 | -396.950806 | 28.131 | N#CC12CNC1=NCC2 | N#CC12CCN=C1NC2 | false | CCC12CCCC1CC2 | C1CC2CNC2=N1 | 121.143 | 32.9677 | -0.09822 | 3 | 1 |
119,402 | 4.04103 | 1.00818 | 0.96203 | 1.572 | 78.64 | -0.239 | 0.0791 | 0.3181 | 1,330.3908 | 0.182772 | -424.197587 | -424.189055 | -424.188111 | -424.231342 | 32.81 | CCOC12CC(C1)OC2 | CCOC12COC(C1)C2 | false | CCCC12CCC(C1)C2 | C1OC2CC1C2 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
66,861 | 2.59481 | 2.10223 | 1.85269 | 1.5289 | 69.46 | -0.2264 | 0.0616 | 0.288 | 837.7313 | 0.137471 | -421.768513 | -421.762074 | -421.761129 | -421.798822 | 27.457 | OC12C3C4OC1CC2C34 | OC12C3CC1C1C(O3)C12 | false | CC12C3CC4C(C1C3)C42 | C1C2OC3C4C1C2C34 | 124.139 | 28.6978 | -0.2356 | 2 | 1 |
125,633 | 2.03693 | 1.87142 | 0.98126 | 1.8574 | 76.82 | -0.2131 | 0.0167 | 0.2298 | 1,138.0109 | 0.112037 | -416.809471 | -416.800736 | -416.799791 | -416.84273 | 32.284 | CC1=NNC(O)=C1C#C | C#Cc1c(C)n[nH]c1O | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 122.127 | 32.9245 | 0.40502 | 2 | 2 |
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