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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
98,130 | 4.70628 | 0.86208 | 0.73199 | 3.4678 | 66.95 | -0.2541 | -0.0672 | 0.1869 | 1,469.5535 | 0.111894 | -491.166308 | -491.156911 | -491.155966 | -491.201616 | 31.451 | CNC(=O)C(=O)NC=O | CNC(=O)C(=O)NC=O | true | CCCC(C)C(C)CC | 130.103 | 28.2734 | -1.995 | 3 | 2 | |
4,804 | 6.52018 | 1.27492 | 1.08076 | 2.3448 | 64.67 | -0.1776 | 0.0393 | 0.2169 | 1,045.8651 | 0.120515 | -396.011062 | -396.003109 | -396.002165 | -396.043543 | 28.896 | NC1=CNC(CO)=N1 | Nc1c[nH]c(CO)n1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 113.12 | 28.9229 | -0.5158 | 3 | 3 |
119,569 | 2.88766 | 1.02114 | 0.87478 | 1.8089 | 82.72 | -0.23 | 0.0624 | 0.2923 | 1,441.857 | 0.19345 | -404.30702 | -404.29734 | -404.296396 | -404.341911 | 36.127 | CCCC12CN1CC2O | CCCC12CN1CC2O | true | CCCC12CC1CC2C | C1CN2CC12 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
15,882 | 2.8162 | 1.86948 | 1.24408 | 4.5353 | 64.89 | -0.2553 | 0.026 | 0.2813 | 976.4901 | 0.142212 | -401.020645 | -401.012345 | -401.011401 | -401.053476 | 30.252 | CC1NC(=O)C1CO | CC1NC(=O)C1CO | true | CCC1C(C)CC1C | O=C1CCN1 | 115.132 | 28.1805 | -0.8868 | 2 | 2 |
115,285 | 3.07296 | 1.04733 | 0.98677 | 1.0652 | 89.01 | -0.2453 | 0.0783 | 0.3236 | 1,394.4977 | 0.228378 | -389.507416 | -389.497251 | -389.496307 | -389.54209 | 38.954 | COC1CCC(C)(C)C1 | COC1CCC(C)(C)C1 | true | CCC1CCC(C)(C)C1 | C1CCCC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
28,813 | 3.25102 | 1.38194 | 1.03535 | 1.1048 | 87.51 | -0.235 | -0.0714 | 0.1636 | 1,139.736 | 0.125078 | -396.936059 | -396.928158 | -396.927214 | -396.968692 | 29.534 | CC1=CN=CC(=N)C=N1 | Cc1cncc(=N)cn1 | false | CC1CCCC(C)CC1 | N=c1cnccnc1 | 121.143 | 32.6237 | 0.26449 | 3 | 1 |
91,139 | 2.74127 | 1.6724 | 1.44356 | 1.3685 | 77.5 | -0.2038 | 0.0566 | 0.2604 | 995.4654 | 0.173014 | -403.069222 | -403.061767 | -403.060823 | -403.100843 | 30.49 | OC1CN2C3CCC3C12 | OC1CN2C3CCC3C12 | true | CC1CC2C3CCC3C12 | C1CC2C1C1CCN21 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
101,697 | 3.22067 | 0.83096 | 0.7446 | 1.3425 | 89.54 | -0.2485 | 0.0673 | 0.3159 | 1,677.2955 | 0.226954 | -389.488335 | -389.477408 | -389.476464 | -389.524423 | 41.077 | CCC(O)CC1(C)CC1 | CCC(O)CC1(C)CC1 | true | CCC(C)CC1(C)CC1 | C1CC1 | 128.215 | 38.2558 | 1.9475 | 1 | 1 |
39,048 | 2.52335 | 2.27162 | 1.81075 | 0.3328 | 71.02 | -0.2336 | 0.0012 | 0.2349 | 836.7413 | 0.138625 | -421.786621 | -421.78042 | -421.779476 | -421.816843 | 26.104 | C1C=CC2OC3C1OC23 | C1=CC2OC3C(C1)OC23 | false | C1CC2CC3C(C1)CC23 | C1=CC2OC3C(C1)OC23 | 124.139 | 31.079 | 0.4811 | 2 | 0 |
120,905 | 2.89125 | 1.00201 | 0.89022 | 0.5248 | 82.1 | -0.2219 | 0.0808 | 0.3027 | 1,408.7812 | 0.194151 | -404.292558 | -404.283049 | -404.282105 | -404.327234 | 35.679 | CC1C2CC(CCO)N12 | CC1C2CC(CCO)N12 | true | CCCC1CC2C(C)C12 | C1CN2CC12 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
4,443 | 3.66246 | 1.81182 | 1.22448 | 4.2733 | 61 | -0.1741 | 0.0586 | 0.2326 | 919.4747 | 0.109297 | -412.086418 | -412.07857 | -412.077626 | -412.118111 | 29.287 | NC1=C(N)NC(=O)N1 | Nc1[nH]c(=O)[nH]c1N | false | CC1CC(C)C(C)C1 | O=c1[nH]cc[nH]1 | 114.108 | 30.2382 | -1.1326 | 3 | 4 |
84,477 | 3.64182 | 1.22942 | 1.0941 | 4.5313 | 75.77 | -0.2192 | -0.0214 | 0.1978 | 1,136.382 | 0.135636 | -418.011318 | -418.002952 | -418.002007 | -418.044728 | 30.502 | CN1C=NC2(CC12)C=O | CN1C=NC2(C=O)CC12 | false | CCC12CCC(C)C1C2 | C1=NC2CC2N1 | 124.143 | 33.455 | -0.3299 | 3 | 0 |
34,626 | 2.34429 | 1.65917 | 1.07205 | 0.647 | 91.23 | -0.2159 | -0.0143 | 0.2017 | 1,150.9614 | 0.159131 | -348.730655 | -348.722238 | -348.721294 | -348.763632 | 32.939 | C#CC1=CCCC11CC1 | C#CC1=CCCC12CC2 | false | CCC1CCCC12CC2 | C1=CC2(CC1)CC2 | 118.179 | 37.817 | 2.12 | 0 | 0 |
70,177 | 3.54958 | 1.31543 | 1.09016 | 4.726 | 79.2 | -0.2364 | -0.0513 | 0.185 | 1,128.6771 | 0.148443 | -401.963963 | -401.956023 | -401.955079 | -401.996356 | 30.997 | CC12NC1CC(=O)C=C2 | CC12C=CC(=O)CC1N2 | false | CC1CCC2(C)CC2C1 | O=C1C=CC2NC2C1 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
23,005 | 2.56296 | 1.16893 | 0.97279 | 1.1399 | 80.83 | -0.2319 | -0.0347 | 0.1972 | 1,266.3793 | 0.133488 | -417.902385 | -417.892902 | -417.891958 | -417.936883 | 34.791 | CC1NC1C(=NO)C#C | C#CC(=NO)C1NC1C | false | CCC(CC)C1CC1C | C1CN1 | 124.143 | 34.4402 | -0.1899 | 3 | 2 |
10,813 | 4.51034 | 1.47149 | 1.17743 | 3.7253 | 75.27 | -0.2349 | -0.0471 | 0.1878 | 1,027.8905 | 0.15487 | -347.85137 | -347.843824 | -347.84288 | -347.883136 | 28.926 | CC1CCC(=O)C=C1 | CC1C=CC(=O)CC1 | false | CC1CCC(C)CC1 | O=C1C=CCCC1 | 110.156 | 32.545 | 1.5416 | 1 | 0 |
26,999 | 3.223 | 1.27137 | 0.95366 | 1.1932 | 77.05 | -0.1894 | 0.0245 | 0.2139 | 1,188.83 | 0.124035 | -400.736279 | -400.727751 | -400.726807 | -400.769731 | 32.102 | NC1=C(CC#C)OC=C1 | C#CCc1occc1N | false | CCCC1CCCC1C | c1ccoc1 | 121.139 | 35.6574 | 1.0375 | 2 | 1 |
25,327 | 3.92985 | 1.25643 | 0.96372 | 7.6093 | 77.14 | -0.236 | -0.0316 | 0.2044 | 1,152.9021 | 0.114576 | -416.819948 | -416.812713 | -416.811768 | -416.852095 | 26.472 | O=CC1=C2CCN2C=N1 | O=Cc1ncn2c1CC2 | false | CCC1CCC2CCC12 | c1ncn2c1CC2 | 122.127 | 31.3185 | 0.2517 | 3 | 0 |
8,089 | 3.47712 | 2.21908 | 1.7524 | 0.344 | 70.58 | -0.2082 | 0.0802 | 0.2883 | 826.5159 | 0.167262 | -365.027851 | -365.020844 | -365.0199 | -365.058469 | 28.383 | CC12CN(C1)CCO2 | CC12CN(CCO1)C2 | false | CC12CCCC(C1)C2 | C1CN2CC(C2)O1 | 113.16 | 30.797 | 0.0909 | 2 | 0 |
110,352 | 2.17006 | 1.37769 | 1.29132 | 1.9015 | 82 | -0.2228 | 0.0594 | 0.2822 | 1,179.6152 | 0.19343 | -404.298675 | -404.289004 | -404.28806 | -404.332684 | 36.612 | CCC1C2C(O)C(C)N12 | CCC1C2C(O)C(C)N12 | true | CCC1C2C(C)C(C)C12 | C1CN2CC12 | 127.187 | 35.1748 | 0.2122 | 2 | 1 |
34,649 | 3.51483 | 1.23045 | 0.95096 | 4.8079 | 80.13 | -0.2276 | -0.0476 | 0.18 | 1,188.929 | 0.1269 | -396.95222 | -396.944301 | -396.943357 | -396.984922 | 29.544 | N#CC1=NCCC=CN1 | N#CC1=NCCC=CN1 | true | CCC1CCCCCC1 | C1=CNC=NCC1 | 121.143 | 34.8077 | 0.41548 | 3 | 1 |
2,058 | 5.45422 | 2.7998 | 1.89843 | 4.3332 | 52.29 | -0.2291 | -0.0021 | 0.2271 | 625.7856 | 0.092239 | -360.560766 | -360.554947 | -360.554003 | -360.59055 | 21.22 | O=C1NC=CCO1 | O=C1NC=CCO1 | true | CC1CCCCC1 | O=C1NC=CCO1 | 99.089 | 23.6237 | 0.2399 | 2 | 1 |
26,476 | 3.576 | 1.33462 | 1.05931 | 1.2123 | 78.72 | -0.2244 | 0.0109 | 0.2354 | 1,145.995 | 0.14856 | -401.976764 | -401.968745 | -401.967801 | -402.009992 | 30.507 | CC1(CC1)C1=NC=CO1 | CC1(c2ncco2)CC1 | false | CC1(C2CCCC2)CC1 | c1coc(C2CC2)n1 | 123.155 | 33.089 | 1.7261 | 2 | 0 |
21,329 | 6.30235 | 1.38227 | 1.14531 | 3.7185 | 59.43 | -0.2718 | -0.0144 | 0.2574 | 939.7352 | 0.085913 | -373.711965 | -373.70525 | -373.704306 | -373.744776 | 23.186 | N#CCC1=CN=NN1 | N#CCc1cnn[nH]1 | false | CCCC1CCCC1 | c1c[nH]nn1 | 108.104 | 25.6997 | -0.12922 | 3 | 1 |
103,920 | 3.09021 | 1.11189 | 1.03298 | 1.1347 | 86.11 | -0.2412 | 0.0762 | 0.3175 | 1,305.4237 | 0.204292 | -388.266442 | -388.256594 | -388.25565 | -388.300441 | 38.086 | CC12CC1C(C)(CO)C2 | CC1(CO)CC2(C)CC12 | false | CCC1(C)CC2(C)CC12 | C1CC2CC12 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
15,682 | 3.49049 | 1.68344 | 1.20831 | 4.1061 | 67.56 | -0.2605 | 0.0141 | 0.2747 | 1,013.0606 | 0.154859 | -384.997889 | -384.990018 | -384.989074 | -385.030353 | 28.906 | CCC1CCOC1=O | CCC1CCOC1=O | true | CCC1CCCC1C | O=C1CCCO1 | 114.144 | 29.357 | 0.9595 | 2 | 0 |
112,644 | 2.27297 | 1.17225 | 0.84895 | 0.2017 | 95.34 | -0.2247 | 0.0338 | 0.2585 | 1,497.8151 | 0.228634 | -352.388042 | -352.377784 | -352.37684 | -352.422887 | 38.989 | CCC1CC(C)=CC1C | CCC1CC(C)=CC1C | true | CCC1CC(C)CC1C | C1=CCCC1 | 124.227 | 41.319 | 2.9987 | 0 | 0 |
62,129 | 4.849 | 0.74161 | 0.70453 | 5.1973 | 73.38 | -0.2735 | 0.0117 | 0.2852 | 1,603.4802 | 0.157521 | -460.162788 | -460.153243 | -460.152298 | -460.198154 | 34.209 | OC(COC=O)C1CC1 | O=COCC(O)C1CC1 | false | CCCCC(C)C1CC1 | C1CC1 | 130.143 | 30.7468 | -0.0697 | 3 | 1 |
17,953 | 3.3918 | 2.34131 | 2.12719 | 2.1787 | 55.9 | -0.2197 | 0.0604 | 0.2801 | 699.7462 | 0.107495 | -419.609618 | -419.603505 | -419.602561 | -419.639548 | 24.224 | OC12C3OC1COC23 | OC12C3COC1C2O3 | false | CC12C3CCC1C2C3 | C1OC2C3OC1C23 | 114.1 | 23.3508 | -1.1027 | 3 | 1 |
15,091 | 2.37494 | 1.56857 | 1.02736 | 2.0249 | 71.01 | -0.2483 | 0.0715 | 0.3198 | 1,168.4014 | 0.175779 | -386.112427 | -386.102915 | -386.101971 | -386.147032 | 34.172 | OCC(CO)C1CC1 | OCC(CO)C1CC1 | true | CCC(CC)C1CC1 | C1CC1 | 116.16 | 30.3856 | -0.0028 | 2 | 2 |
72,476 | 2.60512 | 1.82664 | 1.46029 | 1.3169 | 75.02 | -0.2389 | 0.0162 | 0.2551 | 962.9997 | 0.161308 | -423.039764 | -423.032384 | -423.03144 | -423.070999 | 30.507 | OC12COC(C1)CC=C2 | OC12C=CCC(C1)OC2 | false | CC12CCCC(CC1)C2 | C1=CC2COC(C1)C2 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
114,914 | 2.95322 | 1.27969 | 0.93543 | 2.5665 | 79.69 | -0.2212 | -0.0455 | 0.1758 | 1,274.7884 | 0.157945 | -423.057946 | -423.048528 | -423.047584 | -423.092864 | 33.575 | COC1CC=C(C)C1=O | COC1CC=C(C)C1=O | true | CCC1CCC(C)C1C | O=C1C=CCC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
43,162 | 2.17023 | 1.94093 | 1.81311 | 2.1976 | 72.53 | -0.232 | -0.0212 | 0.2108 | 900.5794 | 0.138291 | -421.851593 | -421.844656 | -421.843712 | -421.882807 | 27.592 | O=C1C2CC=CC1CO2 | O=C1C2C=CCC1OC2 | false | CC1C2CCCC1CC2 | O=C1C2C=CCC1OC2 | 124.139 | 31.994 | 0.5304 | 2 | 0 |
31,428 | 3.05811 | 1.40464 | 0.96839 | 3.6886 | 73.36 | -0.2294 | -0.0453 | 0.1841 | 1,153.6284 | 0.113416 | -453.978752 | -453.970919 | -453.969974 | -454.011509 | 28.736 | COC1=NC(=N)OC=C1 | COc1ccoc(=N)n1 | false | CCC1CCCC(C)C1 | N=c1nccco1 | 126.115 | 28.9097 | 0.16267 | 4 | 1 |
95,081 | 2.30861 | 1.87401 | 1.28376 | 1.3519 | 77.26 | -0.2384 | 0.0707 | 0.3091 | 1,049.9682 | 0.18353 | -424.217582 | -424.209392 | -424.208448 | -424.249561 | 33.535 | CC1COC2CC1(O)C2 | CC1COC2CC1(O)C2 | true | CC1CCC2CC1(C)C2 | C1CC2CC(C2)O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
83,844 | 2.17875 | 1.90844 | 1.33578 | 3.3624 | 71.64 | -0.238 | -0.0014 | 0.2366 | 1,010.3416 | 0.148858 | -439.093389 | -439.085489 | -439.084545 | -439.125922 | 30.194 | CC1C2N1CCOC2=O | CC1C2C(=O)OCCN12 | false | CC1CCCC2C(C)C12 | O=C1OCCN2CC12 | 127.143 | 30.915 | -0.3841 | 3 | 0 |
90,345 | 3.9189 | 1.19537 | 0.98884 | 2.0087 | 87.21 | -0.2083 | -0.011 | 0.1973 | 1,215.0824 | 0.161249 | -385.918736 | -385.910848 | -385.909904 | -385.951629 | 30.792 | OC1CC2=CCCC2=C1 | OC1C=C2CCC=C2C1 | false | CC1CC2CCCC2C1 | C1=C2CCC=C2CC1 | 122.167 | 36.0238 | 1.3976 | 1 | 1 |
60,318 | 3.97219 | 0.6806 | 0.60711 | 5.077 | 74.73 | -0.2819 | -0.0802 | 0.2017 | 1,782.2348 | 0.144267 | -439.110517 | -439.100176 | -439.099232 | -439.147124 | 35.801 | CC(O)CCC(=O)C#N | CC(O)CCC(=O)C#N | true | CCC(C)CCC(C)C | 127.143 | 31.5348 | 0.24008 | 3 | 1 | |
131,554 | 3.18811 | 1.59799 | 1.15062 | 2.753 | 63.11 | -0.2373 | -0.0047 | 0.2326 | 993.3211 | 0.102574 | -473.796832 | -473.789911 | -473.788967 | -473.828439 | 26.242 | OC1COC2=C1C=NO2 | OC1COc2oncc21 | false | CC1CCC2CCCC12 | c1noc2c1CCO2 | 127.099 | 26.9578 | 0.1004 | 4 | 1 |
50,340 | 2.99519 | 1.47341 | 1.33399 | 2.9996 | 74.1 | -0.2411 | -0.0243 | 0.2168 | 1,024.0268 | 0.161418 | -423.046096 | -423.038724 | -423.03778 | -423.078131 | 28.985 | O=CC1CC2CC1CO2 | O=CC1CC2CC1CO2 | true | CCC1CC2CCC1C2 | C1CC2CC1CO2 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
38,008 | 3.00581 | 2.26692 | 1.97453 | 1.1201 | 80.13 | -0.1948 | -0.0144 | 0.1803 | 798.9245 | 0.151115 | -364.697118 | -364.691354 | -364.69041 | -364.726716 | 25.675 | C1C2C=C3CN4C1C2C34 | C1=C2CN3C4CC1C4C23 | false | C1C2CC3C4CC1C4C23 | C1=C2CN3C4CC1C4C23 | 119.167 | 33.962 | 0.6289 | 1 | 0 |
97,473 | 6.83777 | 0.45233 | 0.42763 | 4.1662 | 103.09 | -0.2475 | -0.0674 | 0.1802 | 2,519.6542 | 0.132594 | -384.671603 | -384.661019 | -384.660075 | -384.710442 | 35.292 | CCC#CC#CC(C)=O | CCC#CC#CC(C)=O | true | CCCCCCC(C)C | 120.151 | 36.524 | 0.9922 | 1 | 0 | |
44,636 | 3.05693 | 1.62619 | 1.46465 | 4.1969 | 71.06 | -0.238 | -0.0202 | 0.2178 | 942.4099 | 0.136562 | -421.782094 | -421.77516 | -421.774216 | -421.813678 | 27.535 | O=C1CC2C3COC3C12 | O=C1CC2C3COC3C12 | true | CC1CC2C3CCC3C12 | O=C1CC2C3COC3C12 | 124.139 | 29.834 | 0.2202 | 2 | 0 |
113,746 | 4.37854 | 0.83906 | 0.77295 | 2.0773 | 69.68 | -0.2698 | 0.0167 | 0.2865 | 1,439.5636 | 0.135275 | -455.112608 | -455.103084 | -455.10214 | -455.147725 | 33.769 | NC(C#N)C1OC1CO | N#CC(N)C1OC1CO | false | CCC(C)C1CC1CC | C1CO1 | 128.131 | 29.3352 | -1.40302 | 4 | 2 |
130,442 | 3.07263 | 1.33239 | 0.96113 | 2.7049 | 69.54 | -0.1862 | 0.0124 | 0.1986 | 1,177.8586 | 0.125765 | -471.188027 | -471.179481 | -471.178537 | -471.221061 | 32.013 | NC1=C([O-])C(C[NH3+])=NO1 | Nc1onc(C[NH3+])c1[O-] | false | CCC1CCC(C)C1C | c1cnoc1 | 129.119 | 26.9535 | -1.9277 | 4 | 2 |
112,552 | 2.51435 | 1.13907 | 0.99962 | 1.5303 | 74.55 | -0.2487 | 0.0664 | 0.3151 | 1,290.2377 | 0.179697 | -461.342692 | -461.332265 | -461.331321 | -461.377646 | 38.782 | CC1(O)CC(CO)C1O | CC1(O)CC(CO)C1O | true | CCC1CC(C)(C)C1C | C1CCC1 | 132.159 | 31.8234 | -0.8895 | 3 | 3 |
16,995 | 3.86099 | 2.43064 | 2.23164 | 1.3083 | 63.12 | -0.2251 | 0.0079 | 0.233 | 686.9934 | 0.120823 | -362.616293 | -362.610489 | -362.609545 | -362.64578 | 23.762 | C1C23CCC12N=CO3 | C1=NC23CCC2(C3)O1 | false | C1CC23CCC2(C1)C3 | C1=NC23CCC2(C3)O1 | 109.128 | 28.89 | 0.72 | 2 | 0 |
68,339 | 2.87856 | 1.50245 | 1.17024 | 0.7507 | 90.82 | -0.2132 | -0.0224 | 0.1908 | 1,102.0713 | 0.158954 | -348.703793 | -348.695647 | -348.694703 | -348.735998 | 32.842 | CC12CC(C1)C=C2C#C | C#CC1=CC2CC1(C)C2 | false | CCC1CC2CC1(C)C2 | C1=CC2CC1C2 | 118.179 | 37.747 | 1.9759 | 0 | 0 |
96,448 | 2.05557 | 1.80755 | 1.2257 | 1.1941 | 84.76 | -0.2345 | 0.0794 | 0.314 | 1,132.8687 | 0.208241 | -388.282858 | -388.274459 | -388.273515 | -388.315235 | 34.07 | CC1COCCC2CC12 | CC1COCCC2CC12 | true | CC1CCCCC2CC12 | C1CC2CC2CCO1 | 126.199 | 36.197 | 1.6789 | 1 | 0 |
120,747 | 3.76499 | 0.7836 | 0.71392 | 2.0195 | 80.32 | -0.2464 | 0.0682 | 0.3146 | 1,677.1361 | 0.192748 | -441.446201 | -441.435818 | -441.434874 | -441.482325 | 37.45 | COCC1NC1C(C)O | COCC1NC1C(C)O | true | CCCC1CC1C(C)C | C1CN1 | 131.175 | 34.2685 | -0.646 | 3 | 2 |
11,611 | 5.42907 | 0.82124 | 0.75626 | 1.8627 | 83.09 | -0.2282 | 0.0407 | 0.269 | 1,550.1738 | 0.164625 | -327.879082 | -327.869741 | -327.868796 | -327.915461 | 32.928 | CC(C)C#CC1CN1 | CC(C)C#CC1CN1 | true | CC(C)CCC1CC1 | C1CN1 | 109.172 | 34.4047 | 0.6176 | 1 | 1 |
106,088 | 3.22552 | 1.29327 | 1.186 | 2.8952 | 76.16 | -0.2332 | -0.0057 | 0.2275 | 1,117.8173 | 0.14765 | -401.905031 | -401.897067 | -401.896123 | -401.937825 | 30.345 | CCC12C3N1CC2C3=O | CCC12C3CN1C2C3=O | false | CCC12C3CC1C2C3C | O=C1C2CN3C1C23 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
81,602 | 4.52356 | 0.92781 | 0.88327 | 1.4595 | 86.61 | -0.2195 | 0.0493 | 0.2687 | 1,391.6536 | 0.169576 | -365.893324 | -365.884552 | -365.883608 | -365.926981 | 34.003 | CC1C2CC1N2CC#C | C#CCN1C2CC1C2C | false | CCCC1C2CC1C2C | C1C2CC1N2 | 121.183 | 36.896 | 0.7122 | 1 | 0 |
117,172 | 2.95668 | 0.85414 | 0.77217 | 1.5053 | 80.75 | -0.2559 | 0.0323 | 0.2882 | 1,621.5515 | 0.191642 | -441.492669 | -441.481638 | -441.480694 | -441.529431 | 38.718 | CCOC(=N)C(C)OC | CCOC(=N)C(C)OC | true | CCCC(C)C(C)CC | 131.175 | 35.8237 | 1.03507 | 3 | 1 | |
88,785 | 3.17231 | 1.05526 | 0.87355 | 4.2369 | 75.82 | -0.262 | 0.0122 | 0.2742 | 1,348.3136 | 0.159108 | -423.040432 | -423.031654 | -423.03071 | -423.074754 | 32.113 | CC1CC1C1COC1=O | CC1CC1C1COC1=O | true | CC1CCC1C1CC1C | O=C1OCC1C1CC1 | 126.155 | 31.72 | 0.8154 | 2 | 0 |
101,848 | 3.30768 | 0.78069 | 0.71492 | 1.302 | 83.85 | -0.2408 | 0.0823 | 0.3231 | 1,717.7918 | 0.202802 | -425.390556 | -425.379811 | -425.378867 | -425.42771 | 38.239 | COC(C)COC1CC1 | COC(C)COC1CC1 | true | CCC(C)CCC1CC1 | C1CC1 | 130.187 | 35.445 | 1.2003 | 2 | 0 |
14,444 | 4.22132 | 2.08408 | 1.7931 | 0.6499 | 63.04 | -0.2208 | 0.0792 | 0.3 | 763.3759 | 0.131899 | -383.701942 | -383.695646 | -383.694702 | -383.731939 | 25.61 | OC12CC3COC1C23 | OC12CC3COC1C32 | false | CC12CC3CCC1C32 | C1OC2C3CC1C32 | 112.128 | 26.2868 | -0.234 | 2 | 1 |
30,785 | 3.18295 | 1.25628 | 0.94564 | 1.1002 | 76.28 | -0.1727 | 0.0575 | 0.2302 | 1,250.4323 | 0.146403 | -439.097424 | -439.087676 | -439.086732 | -439.132915 | 34.294 | COC1=C(O)N(C)C=C1 | COc1ccn(C)c1O | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 127.143 | 33.6298 | 0.7393 | 3 | 1 |
100,817 | 3.1839 | 0.85978 | 0.77196 | 6.2925 | 76.67 | -0.2743 | 0.0374 | 0.3117 | 1,530.0325 | 0.168327 | -440.292869 | -440.282214 | -440.28127 | -440.329194 | 37.447 | COC(C)C(O)CC#N | COC(C)C(O)CC#N | true | CCCC(C)C(C)CC | 129.159 | 32.7078 | 0.29588 | 3 | 1 | |
55,236 | 2.98837 | 1.24589 | 1.05177 | 3.4979 | 64.35 | -0.2482 | -0.032 | 0.2162 | 1,136.4213 | 0.123998 | -475.077426 | -475.069036 | -475.068092 | -475.111282 | 30.814 | NC(=O)C1CC(=O)CO1 | NC(=O)C1CC(=O)CO1 | true | CC1CCC(C(C)C)C1 | O=C1CCOC1 | 129.115 | 28.5584 | -1.1703 | 3 | 1 |
96,521 | 2.31081 | 1.5424 | 1.02799 | 3.722 | 82.86 | -0.2295 | 0.0363 | 0.2658 | 1,224.7855 | 0.196667 | -404.399821 | -404.390852 | -404.389908 | -404.4335 | 34.097 | CN1CCCCCC1=O | CN1CCCCCC1=O | true | CC1CCCCCC1C | O=C1CCCCCN1 | 127.187 | 36.105 | 1.0188 | 1 | 0 |
100,440 | 5.96938 | 0.48033 | 0.4552 | 2.0095 | 101.52 | -0.2327 | -0.013 | 0.2197 | 2,430.3945 | 0.155795 | -385.852201 | -385.840956 | -385.840012 | -385.891797 | 38.169 | CCC(O)C#CC#CC | CC#CC#CC(O)CC | false | CCCCCC(C)CC | 122.167 | 37.5238 | 0.784 | 1 | 1 | |
83,610 | 2.25088 | 1.83712 | 1.20101 | 0.0284 | 89.32 | -0.2464 | 0.0896 | 0.336 | 1,135.9803 | 0.207065 | -351.119188 | -351.110859 | -351.109915 | -351.152038 | 33.536 | CC1C2CCC22CCC12 | CC1C2CCC23CCC13 | false | CC1C2CCC23CCC13 | C1CC23CCC2CC13 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
72,709 | 2.73045 | 2.08905 | 1.62629 | 1.8117 | 76.74 | -0.2296 | -0.0046 | 0.2249 | 889.3655 | 0.146889 | -401.786884 | -401.779672 | -401.778728 | -401.817729 | 30.519 | CC12NCC11OC2C=C1 | CC12NCC13C=CC2O3 | false | CC12CCC13CCC2C3 | C1=CC23CNC2C1O3 | 123.155 | 33.1517 | 0.0557 | 2 | 1 |
80,206 | 2.21929 | 1.62912 | 1.2355 | 5.474 | 72.51 | -0.2586 | -0.0483 | 0.2103 | 1,044.5948 | 0.111463 | -416.783252 | -416.775067 | -416.774123 | -416.816169 | 29.897 | CN1C2CC(=O)C12C#N | CN1C2CC(=O)C21C#N | false | CCC12C(C)CC1C2C | O=C1CC2NC12 | 122.127 | 29.519 | -0.46442 | 3 | 0 |
36,082 | 3.75575 | 1.24121 | 1.13779 | 1.9772 | 77.41 | -0.2361 | -0.0008 | 0.2353 | 1,109.3098 | 0.134829 | -384.605087 | -384.597333 | -384.596389 | -384.637536 | 30.701 | C#CCC12CC(O1)C=C2 | C#CCC12C=CC(C1)O2 | false | CCCC12CCC(C1)C2 | C1=CC2CC1O2 | 120.151 | 34.811 | 1.1072 | 1 | 0 |
77,504 | 1.86903 | 1.76025 | 1.28351 | 1.6315 | 79.52 | -0.2305 | 0.0694 | 0.2999 | 1,138.5819 | 0.179033 | -424.180468 | -424.170508 | -424.169564 | -424.214299 | 37.734 | CC1C2(C)OC1(C)C2O | CC1C2(C)OC1(C)C2O | true | CC1C2(C)CC1(C)C2C | C1C2CC1O2 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
47,777 | 2.68335 | 1.42115 | 0.98534 | 7.074 | 73.26 | -0.2607 | 0.006 | 0.2667 | 1,165.099 | 0.138762 | -418.069782 | -418.06171 | -418.060766 | -418.102833 | 30.035 | O=C1NCCCC1C#N | N#CC1CCCNC1=O | false | CCC1CCCCC1C | O=C1CCCCN1 | 124.143 | 31.3467 | 0.03618 | 2 | 1 |
109,420 | 2.14832 | 1.8441 | 1.07098 | 2.6694 | 78.38 | -0.2526 | -0.0795 | 0.173 | 1,113.8845 | 0.137263 | -418.071279 | -418.062909 | -418.061964 | -418.104908 | 30.764 | CCN1C(=N)C=CC1=O | CCN1C(=N)C=CC1=O | true | CCC1C(C)CCC1C | N=C1C=CC(=O)N1 | 124.143 | 34.2537 | 0.38197 | 2 | 1 |
71,868 | 2.96538 | 1.58625 | 1.27089 | 2.4736 | 72.23 | -0.2313 | -0.0097 | 0.2216 | 999.7577 | 0.136819 | -421.825832 | -421.818666 | -421.817722 | -421.857175 | 29.133 | OC12CC3CC(=O)C1C23 | O=C1CC2CC3(O)C1C23 | false | CC1CC2CC3(C)C1C23 | O=C1CC2CC3C1C23 | 124.139 | 29.6608 | -0.0438 | 2 | 1 |
36,385 | 6.33664 | 0.65611 | 0.63321 | 1.6153 | 84.98 | -0.2484 | 0.049 | 0.2973 | 1,734.9352 | 0.144948 | -364.714397 | -364.70465 | -364.703706 | -364.749967 | 35.485 | C#CCC1NC1CC#C | C#CCC1NC1CC#C | true | CCCC1CC1CCC | C1CN1 | 119.167 | 37.6117 | 0.3734 | 1 | 1 |
29,335 | 1.98516 | 1.89118 | 0.9755 | 5.8289 | 80.19 | -0.1954 | 0.0016 | 0.197 | 1,156.4965 | 0.125613 | -396.992461 | -396.983494 | -396.982549 | -397.026239 | 32.656 | CC1=C(C#N)C(N)=CN1 | Cc1[nH]cc(N)c1C#N | false | CCC1C(C)CCC1C | c1cc[nH]c1 | 121.143 | 34.6571 | 0.777 | 2 | 2 |
121,325 | 3.01823 | 1.10291 | 0.85721 | 2.5713 | 79.24 | -0.2397 | -0.0188 | 0.2209 | 1,386.3183 | 0.181993 | -424.249481 | -424.239941 | -424.238997 | -424.285153 | 34.329 | COCC1CCCC1=O | COCC1CCCC1=O | true | CCCC1CCCC1C | O=C1CCCC1 | 128.171 | 34.224 | 1.002 | 2 | 0 |
121,097 | 4.68299 | 0.81957 | 0.75884 | 0.9683 | 74.07 | -0.2225 | 0.0578 | 0.2803 | 1,529.6979 | 0.159882 | -456.356689 | -456.347317 | -456.346373 | -456.391907 | 33.37 | COCC1COC(N)=N1 | COCC1COC(N)=N1 | true | CCCC1CCC(C)C1 | C1=NCCO1 | 130.147 | 33.2384 | -0.6537 | 4 | 1 |
123,630 | 2.86837 | 1.56367 | 1.18945 | 2.8944 | 76.76 | -0.2243 | -0.0641 | 0.1602 | 999.8993 | 0.102818 | -432.821003 | -432.814102 | -432.813158 | -432.852734 | 26.122 | C1C2NC1C1=C2ON=N1 | C1C2NC1c1onnc12 | false | C1CC2C3CC(C3)C2C1 | C1C2NC1c1onnc12 | 123.115 | 27.5327 | 0.1587 | 4 | 1 |
47,431 | 2.74478 | 1.3369 | 0.99099 | 2.7327 | 75.27 | -0.223 | -0.0267 | 0.1963 | 1,210.1593 | 0.160952 | -419.190169 | -419.181783 | -419.180839 | -419.224238 | 31.258 | O=C1CCNC1C1CN1 | O=C1CCNC1C1CN1 | true | CC1CCCC1C1CC1 | O=C1CCNC1C1CN1 | 126.159 | 33.2054 | -1.1108 | 3 | 2 |
24,143 | 5.56256 | 0.99186 | 0.89412 | 0.3358 | 70.84 | -0.2212 | 0.0238 | 0.245 | 1,284.1443 | 0.125099 | -437.892133 | -437.884572 | -437.883628 | -437.925274 | 28.037 | C1CC1OC1=NC=CO1 | c1coc(OC2CC2)n1 | false | C1CCC(CC2CC2)C1 | c1coc(OC2CC2)n1 | 125.127 | 30.153 | 1.2158 | 3 | 0 |
6,282 | 3.757 | 1.0481 | 1.00503 | 4.1838 | 76.69 | -0.2283 | 0.0383 | 0.2665 | 1,269.9584 | 0.175768 | -345.190422 | -345.180685 | -345.179741 | -345.22519 | 34.49 | CC(CN(C)C)C#N | CC(C#N)CN(C)C | false | CCC(C)CC(C)C | 112.176 | 33.331 | 0.70768 | 2 | 0 | |
124,072 | 5.02229 | 0.98256 | 0.93389 | 3.2994 | 70.05 | -0.2513 | -0.008 | 0.2433 | 1,237.7847 | 0.126677 | -434.037882 | -434.030383 | -434.029438 | -434.07174 | 26.802 | C1OCC1C1=CNN=N1 | c1[nH]nnc1C1COC1 | false | C1CCC(C2CCC2)C1 | c1[nH]nnc1C1COC1 | 125.131 | 29.9427 | -0.0815 | 3 | 1 |
100,497 | 5.12315 | 0.50874 | 0.48786 | 2.4952 | 75.84 | -0.2589 | -0.0376 | 0.2213 | 2,157.6553 | 0.132362 | -458.930171 | -458.919755 | -458.918811 | -458.968233 | 35.288 | OCC(O)C#CCC=O | O=CCC#CC(O)CO | false | CCCCCC(C)CC | 128.127 | 31.5496 | -1.068 | 3 | 2 | |
124,660 | 3.37109 | 1.06746 | 0.97481 | 2.3077 | 72.53 | -0.2517 | -0.0433 | 0.2084 | 1,232.7887 | 0.123235 | -437.891638 | -437.883131 | -437.882186 | -437.926176 | 29.825 | CC(C=O)C1=CC=NO1 | CC(C=O)c1ccno1 | false | CCC(C)C1CCCC1 | c1cnoc1 | 125.127 | 30.982 | 0.977 | 3 | 0 |
131,298 | 4.26341 | 0.9928 | 0.90645 | 4.0229 | 64.34 | -0.2524 | -0.0165 | 0.2358 | 1,227.8384 | 0.091113 | -448.954843 | -448.947234 | -448.946289 | -448.988164 | 26.968 | OC1=NN(CC#N)C=N1 | N#CCn1cnc(O)n1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 124.103 | 27.2998 | -0.49272 | 5 | 1 |
132,745 | 2.27899 | 1.81197 | 1.01573 | 0.9813 | 75.51 | -0.2209 | 0.0008 | 0.2217 | 1,109.9218 | 0.124129 | -445.928374 | -445.920323 | -445.919378 | -445.961031 | 30.634 | CC1=C(F)C(O)=CC=C1 | Cc1cccc(O)c1F | false | CC1CCCC(C)C1C | c1ccccc1 | 126.13 | 32.8018 | 1.83972 | 1 | 1 |
80,198 | 2.223 | 1.56909 | 1.21866 | 3.8822 | 77.86 | -0.2437 | -0.0003 | 0.2434 | 1,080.2998 | 0.122918 | -400.711164 | -400.702723 | -400.701779 | -400.743994 | 31.983 | CC1C2NC(=O)C12C#C | C#CC12C(=O)NC1C2C | false | CCC12C(C)CC1C2C | O=C1NC2CC12 | 121.139 | 32.3607 | -0.2459 | 1 | 1 |
19,332 | 5.01592 | 1.70761 | 1.52207 | 3.4575 | 62.5 | -0.258 | 0.0032 | 0.2611 | 806.4374 | 0.095671 | -361.394555 | -361.388373 | -361.387429 | -361.424787 | 24.021 | N#CC12CC1C1OC21 | N#CC12CC1C1OC12 | false | CCC12CC1C1CC12 | C1C2C1C1OC21 | 107.112 | 24.814 | 0.29728 | 2 | 0 |
44,029 | 3.19914 | 1.74838 | 1.58407 | 3.2503 | 69.89 | -0.2379 | -0.0474 | 0.1905 | 872.028 | 0.111472 | -420.476669 | -420.47005 | -420.469105 | -420.507744 | 26.54 | O=C1CC23CC4C2OC134 | O=C1CC23CC4C2OC143 | false | CC1CC23CC4C2CC143 | O=C1CC23CC4C2OC143 | 122.123 | 27.768 | 0.1167 | 2 | 0 |
51,236 | 3.33888 | 1.10728 | 0.96376 | 1.019 | 75.51 | -0.2479 | -0.0294 | 0.2185 | 1,246.4618 | 0.158216 | -422.997877 | -422.989274 | -422.98833 | -423.032458 | 31.285 | O=CCC12CCC1OC2 | O=CCC12CCC1OC2 | true | CCCC12CCC1CC2 | C1CC2OCC12 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
49,507 | 3.82567 | 1.22078 | 1.14096 | 3.5884 | 69.95 | -0.249 | -0.0455 | 0.2035 | 1,073.006 | 0.125367 | -437.896326 | -437.889015 | -437.888071 | -437.928362 | 28.059 | O=CC1C2CC1C(=O)N2 | O=CC1C2CC1C(=O)N2 | true | CCC1C2CC(C)C1C2 | O=C1NC2CC1C2 | 125.127 | 29.5917 | -0.6802 | 2 | 1 |
39,843 | 2.8968 | 1.75848 | 1.39345 | 2.3973 | 74.68 | -0.2421 | 0.06 | 0.302 | 965.1419 | 0.14968 | -401.889715 | -401.882838 | -401.881894 | -401.920782 | 28.463 | C1C2C3OC3C3(CN3)C12 | C1C2C3OC3C3(CN3)C12 | true | C1C2C3CC3C3(CC3)C12 | C1C2C3OC3C3(CN3)C12 | 123.155 | 30.9917 | -0.2545 | 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 |
41,994 | 3.31362 | 1.52002 | 1.10654 | 3.9253 | 77.26 | -0.2273 | 0.0299 | 0.2571 | 1,098.3219 | 0.163934 | -419.22378 | -419.216601 | -419.215656 | -419.255298 | 28.666 | C1CC2NCCN=C2O1 | C1CNC2CCOC2=N1 | false | C1CCC2CCCC2C1 | C1CNC2CCOC2=N1 | 126.159 | 34.6617 | -0.223 | 3 | 1 |
62,959 | 2.04622 | 1.85432 | 1.41319 | 1.2697 | 82.47 | -0.243 | 0.0762 | 0.3192 | 1,056.994 | 0.181157 | -387.046207 | -387.037418 | -387.036474 | -387.078798 | 35.365 | CC1(O)C2CC2C11CC1 | CC1(O)C2CC2C12CC2 | false | CC1(C)C2CC2C12CC2 | C1C2CC3(CC3)C12 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
98,371 | 2.18611 | 1.17639 | 0.82016 | 3.8631 | 75.93 | -0.2501 | -0.0372 | 0.2129 | 1,394.0421 | 0.130629 | -421.817299 | -421.806878 | -421.805934 | -421.854644 | 35.511 | CCC(=O)C(C=O)C#C | C#CC(C=O)C(=O)CC | false | CCC(C)C(CC)CC | 124.139 | 33.685 | 0.4138 | 2 | 0 | |
67,370 | 2.1738 | 1.88252 | 1.87198 | 0.2384 | 86.05 | -0.2264 | 0.0224 | 0.2487 | 961.4369 | 0.184853 | -349.948189 | -349.940814 | -349.93987 | -349.97937 | 30.914 | CC12C3CC1C=CC2C3 | CC12C3C=CC1CC2C3 | false | CC12C3CCC1CC2C3 | C1=CC2CC3CC1C23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
60,949 | 3.52703 | 1.0838 | 0.97841 | 2.2626 | 72.29 | -0.2388 | -0.0413 | 0.1976 | 1,234.4258 | 0.146978 | -439.033155 | -439.024773 | -439.023829 | -439.066806 | 31.255 | OC(C=O)C1C2CCN12 | O=CC(O)C1C2CCN21 | false | CCC(C)C1C2CCC21 | C1CN2CC12 | 127.143 | 30.9698 | -0.9973 | 3 | 1 |
128,855 | 3.96387 | 0.97045 | 0.84336 | 6.5279 | 70.04 | -0.276 | -0.0083 | 0.2677 | 1,359.2709 | 0.136556 | -451.293859 | -451.285301 | -451.284357 | -451.328649 | 29.491 | COCCN1C=NN=N1 | COCCn1cnnn1 | false | CCCCC1CCCC1 | c1nnn[nH]1 | 128.135 | 29.693 | -0.6805 | 5 | 0 |
11,160 | 6.43302 | 1.30226 | 1.09041 | 4.132 | 71.61 | -0.2486 | -0.0578 | 0.1909 | 1,001.2701 | 0.09565 | -361.481296 | -361.47407 | -361.473125 | -361.512925 | 26.454 | O=C1NCC(=C1)C#C | C#CC1=CC(=O)NC1 | false | CCC1CCC(C)C1 | O=C1C=CCN1 | 107.112 | 29.9257 | -0.3242 | 1 | 1 |
93,704 | 2.88663 | 1.21899 | 1.11205 | 4.5254 | 78.48 | -0.2815 | 0.0444 | 0.3258 | 1,180.3399 | 0.171584 | -403.183618 | -403.174587 | -403.173643 | -403.217387 | 34.515 | CC1(CCC(O)C1)C#N | CC1(C#N)CCC(O)C1 | false | CCC1(C)CCC(C)C1 | C1CCCC1 | 125.171 | 33.5778 | 1.06108 | 2 | 1 |
78,260 | 2.42247 | 1.65319 | 1.28663 | 3.0062 | 75.56 | -0.2092 | 0.0609 | 0.2701 | 1,057.1509 | 0.158528 | -422.940954 | -422.932665 | -422.931721 | -422.973253 | 33.212 | CC12C(O)C1C1C(O)C21 | CC12C(O)C1C1C(O)C12 | false | CC1C2C1C1(C)C(C)C21 | C1C2C1C1CC21 | 126.155 | 30.5906 | -0.3961 | 2 | 2 |
87,914 | 3.75408 | 1.09288 | 0.98882 | 4.2997 | 76.3 | -0.2581 | 0.0159 | 0.274 | 1,255.6968 | 0.159262 | -423.068911 | -423.060489 | -423.059545 | -423.102057 | 32.061 | CC1CC11CCC(=O)O1 | CC1CC12CCC(=O)O2 | false | CC1CCC2(C1)CC2C | O=C1CCC2(CC2)O1 | 126.155 | 31.838 | 1.102 | 2 | 0 |
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