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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
7,115 | 3.68369 | 1.06444 | 0.88505 | 2.2159 | 67.7 | -0.2541 | -0.0313 | 0.2229 | 1,302.0527 | 0.139734 | -401.019485 | -401.010266 | -401.009322 | -401.054886 | 31.204 | CCOC(=N)CC=O | CCOC(=N)CC=O | true | CCCC(C)CCC | 115.132 | 30.0337 | 0.58917 | 3 | 1 | |
58,836 | 3.51767 | 1.30616 | 1.12635 | 2.119 | 67.02 | -0.2563 | 0.0368 | 0.2931 | 1,096.5961 | 0.133268 | -458.861181 | -458.853023 | -458.852079 | -458.893877 | 31.467 | CC(O)C12OC1C1OC21 | CC(O)C12OC1C1OC12 | false | CC(C)C12CC1C1CC12 | O1C2C1C1OC21 | 128.127 | 27.9458 | -0.7142 | 3 | 1 |
126,414 | 4.79192 | 1.04704 | 0.86841 | 2.3368 | 75.3 | -0.2467 | -0.0799 | 0.1668 | 1,292.6636 | 0.125531 | -434.104724 | -434.096716 | -434.095771 | -434.137773 | 29.501 | CCC1=NNC(=O)C=N1 | CCc1ncc(=O)[nH]n1 | false | CCC1CCC(C)CC1 | O=c1cncn[nH]1 | 125.131 | 32.0307 | -0.2727 | 3 | 1 |
48,966 | 3.91904 | 1.32111 | 1.19505 | 3.4257 | 76.73 | -0.2447 | -0.0265 | 0.2182 | 1,064.8537 | 0.149356 | -401.928271 | -401.921076 | -401.920132 | -401.959927 | 28.401 | O=CC12CC3CCN1C23 | O=CC12CC3CCN1C32 | false | CCC12CC3CCC1C32 | C1CN2C3CC1C32 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
5,646 | 5.42 | 2.20936 | 1.56956 | 3.5581 | 66.03 | -0.182 | 0.0161 | 0.1981 | 739.6805 | 0.100057 | -357.683451 | -357.677689 | -357.676745 | -357.712892 | 23.123 | N1C=C2NC=NC2=C1 | c1nc2c[nH]cc2[nH]1 | false | C1CC2CCCC2C1 | c1nc2c[nH]cc2[nH]1 | 107.116 | 30.4444 | 0.891 | 1 | 2 |
40,595 | 5.62662 | 0.98901 | 0.97604 | 1.8241 | 80.43 | -0.2587 | 0.0918 | 0.3505 | 1,261.0763 | 0.160116 | -385.784494 | -385.777308 | -385.776364 | -385.816555 | 28.515 | C1OC1C1C2C3CC2C13 | C1OC1C1C2C3CC2C31 | false | C1CC1C1C2C3CC2C31 | C1OC1C1C2C3CC2C31 | 122.167 | 31.807 | 0.8971 | 1 | 0 |
55,355 | 3.14863 | 1.21293 | 1.14254 | 2.8036 | 75.02 | -0.2383 | -0.0115 | 0.2268 | 1,154.4608 | 0.159239 | -423.043398 | -423.034991 | -423.034047 | -423.076907 | 31.618 | CC(=O)C1CCC2OC12 | CC(=O)C1CCC2OC21 | false | CC(C)C1CCC2CC21 | C1CC2OC2C1 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
3,359 | 4.82683 | 2.73634 | 2.05068 | 1.8008 | 62.84 | -0.2418 | 0.0799 | 0.3217 | 675.8271 | 0.151257 | -309.714008 | -309.708041 | -309.707097 | -309.74393 | 23.111 | C1OC2CCCC12 | C1CC2COC2C1 | false | C1CC2CCC2C1 | C1CC2COC2C1 | 98.145 | 27.081 | 1.1853 | 1 | 0 |
95,188 | 2.51554 | 1.68665 | 1.11497 | 3.7031 | 79.79 | -0.23 | 0.0258 | 0.2558 | 1,122.8841 | 0.173239 | -403.181214 | -403.172845 | -403.171901 | -403.214317 | 31.856 | CN1CCC2CC2C1=O | CN1CCC2CC2C1=O | true | CC1CCC2CC2C1C | O=C1NCCC2CC12 | 125.171 | 33.851 | 0.4846 | 1 | 0 |
38,514 | 2.66827 | 2.58807 | 2.3845 | 3.4988 | 69.52 | -0.2074 | -0.0604 | 0.147 | 723.7023 | 0.126845 | -400.653491 | -400.648193 | -400.647249 | -400.682655 | 24.148 | C1C2OC3=NC1C1C2C31 | C1C2N=C3OC1C1C3C21 | false | C1C2CC3CC1C1C2C31 | C1C2N=C3OC1C1C3C21 | 121.139 | 31.183 | 0.4318 | 2 | 0 |
59,170 | 2.44677 | 1.25093 | 1.0906 | 1.8271 | 81.8 | -0.2296 | 0.0661 | 0.2957 | 1,258.5807 | 0.193335 | -404.297492 | -404.287732 | -404.286788 | -404.332254 | 36.597 | CC(O)C1C2C(C)CN12 | CC(O)C1C2C(C)CN12 | true | CC(C)C1C2CC(C)C21 | C1CN2CC12 | 127.187 | 35.1268 | 0.0697 | 2 | 1 |
24,196 | 4.21988 | 1.6636 | 1.43927 | 1.4122 | 69.79 | -0.2155 | 0.0007 | 0.2163 | 886.4413 | 0.116215 | -416.737221 | -416.731258 | -416.730314 | -416.768047 | 23.966 | C1C2CN1C1=C2N=CO1 | c1nc2c(o1)N1CC2C1 | false | C1CC2C3CC(C3)C2C1 | c1nc2c(o1)N1CC2C1 | 122.127 | 31.457 | 0.5918 | 3 | 0 |
33,069 | 4.32224 | 0.79467 | 0.70705 | 3.8246 | 79.5 | -0.2104 | 0.0338 | 0.2442 | 1,605.1804 | 0.159772 | -419.254143 | -419.244616 | -419.243672 | -419.289617 | 33.965 | CC1=NC(CCO)=CN1 | Cc1nc(CCO)c[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 126.159 | 34.1145 | 0.25292 | 2 | 2 |
111,232 | 2.69235 | 1.39161 | 1.33153 | 1.5715 | 74.3 | -0.2387 | -0.0039 | 0.2348 | 1,065.1972 | 0.160709 | -422.999378 | -422.991521 | -422.990577 | -423.031987 | 30.806 | OCC1C2CC=CC1O2 | OCC1C2C=CCC1O2 | false | CCC1C2CCCC1C2 | C1=CC2CC(C1)O2 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
17,447 | 3.31675 | 2.1883 | 1.68815 | 1.6089 | 75.13 | -0.2213 | 0.089 | 0.3102 | 853.7295 | 0.165531 | -327.868929 | -327.861374 | -327.86043 | -327.900082 | 29.938 | CC1C2C3CC3(C)N12 | CC1C2C3CC3(C)N12 | true | CC1C2C3CC3(C)C12 | C1C2C1N1CC21 | 109.172 | 31.601 | 0.8513 | 1 | 0 |
27,294 | 3.35166 | 1.3447 | 0.96543 | 5.4096 | 82.31 | -0.1772 | -0.0427 | 0.1346 | 1,171.9491 | 0.124245 | -437.927482 | -437.919166 | -437.918222 | -437.960405 | 31.309 | CC1=CC(=[NH2+])C([O-])=CO1 | Cc1cc(=[NH2+])c([O-])co1 | false | CC1CCC(C)C(C)C1 | [NH2+]=c1ccocc1 | 125.127 | 27.9514 | -1.67858 | 2 | 1 |
20,313 | 6.22982 | 1.37928 | 1.13711 | 4.6764 | 64.19 | -0.2535 | 0.0029 | 0.2564 | 966.6649 | 0.096323 | -357.60737 | -357.600307 | -357.599363 | -357.640428 | 25.191 | C#CCC1=CN=NN1 | C#CCc1cnn[nH]1 | false | CCCC1CCCC1 | c1c[nH]nn1 | 107.116 | 28.9197 | -0.0196 | 2 | 1 |
73,950 | 3.25953 | 1.26873 | 0.91852 | 2.7736 | 76.89 | -0.2326 | -0.0649 | 0.1677 | 1,183.1306 | 0.112996 | -453.99136 | -453.982821 | -453.981877 | -454.025028 | 30.431 | NC1=C(COC1=N)C=O | N=C1OCC(C=O)=C1N | false | CCC1CCC(C)C1C | N=C1C=CCO1 | 126.115 | 30.9561 | -0.59443 | 4 | 2 |
66,031 | 2.56786 | 1.26498 | 1.12642 | 1.3375 | 81.01 | -0.2549 | 0.0137 | 0.2686 | 1,163.0311 | 0.132231 | -384.602162 | -384.592783 | -384.591839 | -384.636399 | 34.837 | CC1(OCC1C#C)C#C | C#CC1COC1(C)C#C | false | CCC1CCC1(C)CC | C1COC1 | 120.151 | 35.513 | 0.6579 | 1 | 0 |
78,891 | 2.76248 | 1.97465 | 1.5833 | 0.2316 | 83.88 | -0.2356 | 0.0886 | 0.3241 | 947.3959 | 0.185844 | -349.920936 | -349.914144 | -349.9132 | -349.951633 | 29.42 | CC1C2C3C2C2C3CC12 | CC1C2CC3C2C2C1C32 | false | CC1C2CC3C2C2C1C32 | C1C2CC3C4C1C2C34 | 120.195 | 34.721 | 1.7642 | 0 | 0 |
90,961 | 2.65165 | 1.69053 | 1.41439 | 1.5948 | 78.47 | -0.2394 | 0.0713 | 0.3107 | 1,016.6139 | 0.172343 | -403.097817 | -403.090011 | -403.089066 | -403.129635 | 31.593 | CC1CC2N3CC2(O)C13 | CC1CC2N3CC2(O)C13 | true | CC1CC2C3CC2(C)C13 | C1CC2C3CN2C13 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
67,595 | 2.74618 | 1.86757 | 1.78163 | 1.4381 | 76.45 | -0.2152 | 0.0915 | 0.3067 | 905.4766 | 0.162046 | -385.883786 | -385.877072 | -385.876128 | -385.91443 | 28.352 | CC12C3CC4C(OC13)C24 | CC12C3CC4C(OC31)C42 | false | CC12C3CC4C(CC31)C42 | C1C2C3OC4C1C4C23 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
39,483 | 2.38485 | 1.71885 | 1.21178 | 0.9089 | 84.83 | -0.2207 | 0.016 | 0.2367 | 1,099.1394 | 0.185107 | -387.070008 | -387.06212 | -387.061175 | -387.102046 | 31.962 | C1C2OCCCC=CC12 | C1=CC2CC2OCCC1 | false | C1CCCC2CC2CC1 | C1=CC2CC2OCCC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
106,813 | 2.38724 | 1.47944 | 1.07574 | 1.6916 | 85.3 | -0.2456 | 0.0855 | 0.331 | 1,244.1097 | 0.205408 | -388.312263 | -388.302797 | -388.301853 | -388.346209 | 36.483 | CCC12CCCC1(C)O2 | CCC12CCCC1(C)O2 | true | CCC12CCCC1(C)C2 | C1CC2OC2C1 | 126.199 | 36.363 | 2.108 | 1 | 0 |
11,564 | 3.87698 | 1.18803 | 1.06251 | 2.1338 | 71.77 | -0.2444 | 0.0812 | 0.3256 | 1,189.3022 | 0.17538 | -386.113952 | -386.104816 | -386.103872 | -386.148215 | 33.491 | CC(CO)OC1CC1 | CC(CO)OC1CC1 | true | CCC(C)CC1CC1 | C1CC1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
48,250 | 2.42193 | 1.10149 | 0.81405 | 1.1903 | 74.61 | -0.253 | -0.0323 | 0.2207 | 1,376.9879 | 0.132319 | -421.772133 | -421.76259 | -421.761646 | -421.807646 | 33.399 | O=CC(CC#C)C1CO1 | C#CCC(C=O)C1CO1 | false | CCCC(CC)C1CC1 | C1CO1 | 124.139 | 32.744 | 0.2236 | 2 | 0 |
129,022 | 4.16624 | 1.79012 | 1.25212 | 3.2251 | 70.45 | -0.2683 | -0.0902 | 0.1781 | 879.1718 | 0.083266 | -427.858979 | -427.853513 | -427.852569 | -427.888835 | 21.446 | [N-]1[NH+]=NC=C2N=CN=C12 | c1nc2cn[nH+][n-]c-2n1 | false | C1CCC2CCCC2C1 | c1nc2cn[nH+][n-]c-2n1 | 121.103 | 26.3247 | -1.2523 | 3 | 0 |
124,155 | 6.33398 | 0.75886 | 0.68353 | 0.3939 | 86.92 | -0.2273 | -0.0133 | 0.2141 | 1,634.432 | 0.124469 | -396.919884 | -396.910686 | -396.909741 | -396.957077 | 30.703 | CC#CC1=NN(C)N=C1 | CC#Cc1cnn(C)n1 | false | CCCC1CCC(C)C1 | c1cn[nH]n1 | 121.143 | 33.555 | 0.1865 | 3 | 0 |
42,035 | 3.13745 | 1.41315 | 1.04187 | 2.3503 | 77.91 | -0.2439 | 0.0836 | 0.3275 | 1,166.8851 | 0.186283 | -424.235284 | -424.227703 | -424.226759 | -424.267306 | 30.235 | C1OCC2OCCCC12 | C1COC2COCC2C1 | false | C1CCC2CCCC2C1 | C1COC2COCC2C1 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
94,892 | 2.81952 | 1.44256 | 1.0335 | 1.7848 | 85 | -0.2189 | 0.0303 | 0.2492 | 1,209.2908 | 0.184247 | -387.11472 | -387.106279 | -387.105335 | -387.147921 | 32.095 | CC1OCC2=C1CCC2 | CC1OCC2=C1CCC2 | true | CC1CCC2CCCC12 | C1CC2=C(C1)COC2 | 124.183 | 36.291 | 1.8856 | 1 | 0 |
63,577 | 3.0941 | 1.2603 | 1.05821 | 1.3652 | 90.03 | -0.2149 | 0.0184 | 0.2333 | 1,243.56 | 0.194333 | -367.213675 | -367.20453 | -367.203586 | -367.247201 | 35.563 | CC1(C)NC11CCC=C1 | CC1(C)NC12C=CCC2 | false | CC1(C)CC12CCCC2 | C1=CC2(CC1)CN2 | 123.199 | 38.3197 | 1.457 | 1 | 1 |
71,364 | 2.94543 | 1.91593 | 1.54677 | 1.324 | 78.03 | -0.243 | 0.0791 | 0.3221 | 918.7555 | 0.161462 | -385.831666 | -385.824918 | -385.823974 | -385.862198 | 29.15 | OC12CC3C1C1CC1C23 | OC12CC3C1C1CC1C32 | false | CC12CC3C1C1CC1C32 | C1C2C1C1C3CC1C23 | 122.167 | 31.6338 | 0.6331 | 1 | 1 |
100,522 | 3.06514 | 1.00931 | 0.8656 | 0.6232 | 69.98 | -0.2402 | -0.0647 | 0.1754 | 1,379.0987 | 0.144488 | -476.257736 | -476.247295 | -476.246351 | -476.293863 | 36.302 | COC(C)C(=O)C(N)=O | COC(C)C(=O)C(N)=O | true | CCC(C)C(C)C(C)C | 131.131 | 30.6724 | -0.9243 | 3 | 1 | |
119,117 | 2.35349 | 1.12676 | 0.90449 | 1.6262 | 79.22 | -0.2455 | -0.0231 | 0.2224 | 1,408.7142 | 0.179107 | -424.235314 | -424.224853 | -424.223909 | -424.271551 | 37.184 | CCCC1(CO1)C(C)=O | CCCC1(C(C)=O)CO1 | false | CCCC1(C(C)C)CC1 | C1CO1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
37,940 | 2.87012 | 1.9857 | 1.45291 | 1.1011 | 71.01 | -0.2288 | 0.0092 | 0.238 | 902.2379 | 0.139681 | -417.952501 | -417.945954 | -417.94501 | -417.983284 | 26.5 | C1C2N=COCC3C2N13 | C1=NC2CN3C(CO1)C23 | false | C1CCC2C3CC(C1)C23 | C1=NC2CN3C(CO1)C23 | 124.143 | 32.514 | -0.5201 | 3 | 0 |
18,055 | 3.39823 | 2.21546 | 1.6093 | 1.7124 | 67.3 | -0.2454 | 0.0863 | 0.3317 | 835.8766 | 0.156293 | -384.92638 | -384.919693 | -384.918749 | -384.957204 | 26.166 | C1OC2CCCOC12 | C1COC2COC2C1 | false | C1CCC2CCC2C1 | C1COC2COC2C1 | 114.144 | 28.714 | 0.5642 | 2 | 0 |
33,159 | 3.02438 | 1.06107 | 0.84367 | 1.9776 | 82.45 | -0.193 | 0.0462 | 0.2392 | 1,387.9141 | 0.171159 | -403.181106 | -403.171612 | -403.170668 | -403.215967 | 34.573 | CC1=CC=CN1CCO | Cc1cccn1CCO | false | CCCC1CCCC1C | c1cc[nH]c1 | 125.171 | 36.2548 | 0.78882 | 2 | 1 |
63,814 | 3.02295 | 1.48535 | 1.31404 | 1.6199 | 84.64 | -0.2193 | 0.0755 | 0.2947 | 1,087.2393 | 0.19457 | -367.141993 | -367.133685 | -367.13274 | -367.174105 | 33.986 | CC1(C)CC2C3CN3C12 | CC1(C)CC2C3CN3C21 | false | CC1(C)CC2C3CC3C21 | C1CC2C1C1CN21 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
84,268 | 3.07537 | 1.51426 | 1.07973 | 4.6518 | 72.49 | -0.2195 | -0.0182 | 0.2013 | 1,078.7531 | 0.124887 | -437.886321 | -437.87844 | -437.877496 | -437.918986 | 29.361 | OC1C=C2CCN2C1=O | O=C1C(O)C=C2CCN12 | false | CC1CC2CCC2C1C | O=C1CC=C2CCN12 | 125.127 | 30.4198 | -0.5229 | 2 | 1 |
5,632 | 3.22748 | 1.7823 | 1.17928 | 3.8301 | 63.46 | -0.1938 | 0.0436 | 0.2374 | 963.363 | 0.119425 | -399.818632 | -399.810646 | -399.809702 | -399.851193 | 29.339 | OCC1=CNC=C1O | OCc1c[nH]cc1O | false | CCC1CCCC1C | c1cc[nH]c1 | 113.116 | 28.3803 | 0.2126 | 2 | 3 |
41,409 | 2.55752 | 1.92412 | 1.41329 | 0.6956 | 73.96 | -0.2487 | 0.0673 | 0.3161 | 965.2681 | 0.161548 | -422.999529 | -422.992431 | -422.991487 | -423.030914 | 28.394 | C1OC2CCC3OCC123 | C1CC2OCC23COC13 | false | C1CC2CCC23CCC13 | C1CC2OCC23COC13 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
133,402 | 2.35079 | 1.88313 | 1.04556 | 1.6108 | 54.19 | -0.2739 | -0.0869 | 0.187 | 970.8755 | 0.051764 | -557.779473 | -557.772638 | -557.771694 | -557.811144 | 24.642 | FC1=C(F)C(=O)C=NO1 | O=c1cnoc(F)c1F | false | CC1CCCC(C)C1C | O=c1cconc1 | 133.053 | 22.689 | 0.313 | 3 | 0 |
89,342 | 1.95681 | 1.73925 | 1.12008 | 0.8757 | 77.26 | -0.2173 | 0.0397 | 0.257 | 1,112.3606 | 0.133083 | -421.756308 | -421.747203 | -421.746259 | -421.789729 | 34.655 | OC1CC2(O)CC12C#C | C#CC12CC1(O)CC2O | false | CCC12CC1(C)CC2C | C1CC2CC12 | 124.139 | 31.4566 | -0.4946 | 2 | 2 |
123,199 | 10.6224 | 0.40051 | 0.39159 | 3.9539 | 85.52 | -0.2599 | 0.0352 | 0.2951 | 2,714.8762 | 0.192299 | -404.36692 | -404.355831 | -404.354887 | -404.404793 | 37.659 | CCOCCCCC#N | CCOCCCCC#N | true | CCCCCCCCC | 127.187 | 35.957 | 1.71678 | 2 | 0 | |
37,128 | 3.7062 | 1.55292 | 1.47534 | 1.6013 | 76.99 | -0.2026 | 0.0675 | 0.2701 | 958.9865 | 0.161494 | -385.810765 | -385.803991 | -385.803046 | -385.841404 | 28.752 | C1C2C1C13CC21COC3 | C1C2C1C13COCC21C3 | false | C1CC23CC2(C1)C1CC13 | C1C2C1C13COCC21C3 | 122.167 | 31.899 | 1.0428 | 1 | 0 |
2,311 | 7.32576 | 1.38355 | 1.26267 | 1.735 | 66.96 | -0.2443 | 0.0584 | 0.3027 | 956.9746 | 0.13545 | -288.582662 | -288.574811 | -288.573867 | -288.61485 | 28.362 | CC1NC1CC#C | C#CCC1NC1C | false | CCCC1CC1C | C1CN1 | 95.145 | 29.8357 | 0.37 | 1 | 1 |
17,284 | 4.83598 | 1.10518 | 1.02795 | 1.7716 | 72.09 | -0.2268 | 0.0792 | 0.306 | 1,190.1296 | 0.164981 | -365.0034 | -364.995062 | -364.994118 | -365.036696 | 31.017 | OC1CC1CN1CC1 | OC1CC1CN1CC1 | true | CC1CC1CC1CC1 | C1CC1CN1CC1 | 113.16 | 30.5538 | -0.3172 | 2 | 1 |
57,401 | 2.84577 | 1.1901 | 1.17292 | 0.0569 | 92.53 | -0.2859 | 0.0816 | 0.3675 | 1,265.617 | 0.228933 | -352.305116 | -352.29575 | -352.294806 | -352.338691 | 37.706 | CC(C)(C)C1C2CC1C2 | CC(C)(C)C1C2CC1C2 | true | CC(C)(C)C1C2CC1C2 | C1C2CC1C2 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
63,083 | 2.76063 | 1.36048 | 1.24496 | 0.1347 | 90.43 | -0.2331 | 0.036 | 0.2692 | 1,171.5368 | 0.206824 | -351.168319 | -351.159393 | -351.158449 | -351.201203 | 35.466 | CC1(C)C2CC=CCC12 | CC1(C)C2CC=CCC21 | false | CC1(C)C2CCCCC21 | C1=CCC2CC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
131,911 | 4.25425 | 1.13698 | 0.89813 | 6.6619 | 76.85 | -0.2119 | -0.0626 | 0.1494 | 1,195.2083 | 0.102199 | -469.964532 | -469.956814 | -469.95587 | -469.996854 | 28.885 | NC1=CC=C(N1)N(=O)=O | Nc1ccc([N+](=O)[O-])[nH]1 | false | CC1CCC(C(C)C)C1 | c1cc[nH]c1 | 127.103 | 31.8595 | 0.5051 | 3 | 2 |
8,027 | 3.40644 | 1.99109 | 1.54659 | 3.5705 | 61.16 | -0.2245 | -0.0229 | 0.2015 | 827.0839 | 0.117987 | -399.763364 | -399.75608 | -399.755136 | -399.794824 | 27.611 | OC12CNC1C(=O)C2 | O=C1CC2(O)CNC12 | false | CC1CC2(C)CCC12 | O=C1CC2CNC12 | 113.116 | 26.3645 | -1.3379 | 3 | 2 |
23,119 | 1.96207 | 1.53897 | 0.91899 | 1.9583 | 84.66 | -0.1833 | -0.0061 | 0.1772 | 1,286.6745 | 0.159465 | -419.187307 | -419.178142 | -419.177198 | -419.221304 | 34.208 | CCC1=CNCC1=NO | CCC1=CNCC1=NO | true | CCC1CCCC1CC | N=C1C=CNC1 | 126.159 | 35.5982 | 0.7137 | 3 | 2 |
68,158 | 3.66656 | 1.46424 | 1.24605 | 3.8155 | 73.85 | -0.2304 | -0.06 | 0.1703 | 1,019.4429 | 0.136218 | -421.83418 | -421.826731 | -421.825787 | -421.865723 | 29.614 | CC12CC(O1)C(=O)C=C2 | CC12C=CC(=O)C(C1)O2 | false | CC1CCC2(C)CC1C2 | O=C1C=CC2CC1O2 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
117,580 | 2.79224 | 0.91391 | 0.75446 | 2.8607 | 80.73 | -0.2422 | 0.0403 | 0.2825 | 1,532.6368 | 0.169285 | -403.076668 | -403.066541 | -403.065597 | -403.112305 | 36.53 | OCCC(C#C)C1CN1 | C#CC(CCO)C1CN1 | false | CCCC(CC)C1CC1 | C1CN1 | 125.171 | 35.8165 | -0.41 | 2 | 2 |
84,829 | 2.62685 | 1.48729 | 1.10745 | 1.8308 | 83.43 | -0.2463 | 0.0176 | 0.2639 | 1,163.1492 | 0.183457 | -387.097164 | -387.088614 | -387.087669 | -387.129725 | 34.234 | CC12CC1C(O)C=CC2 | CC12CC=CC(O)C1C2 | false | CC1CCCC2(C)CC12 | C1=CCC2CC2C1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
17,932 | 3.30655 | 2.48902 | 2.02509 | 3.8759 | 65.69 | -0.2154 | -0.0545 | 0.1608 | 732.4331 | 0.117532 | -362.525854 | -362.519212 | -362.518268 | -362.556224 | 25.938 | CC12C3CN=C1OC23 | CC12C3=NCC1C2O3 | false | CC12C3CCC1C2C3 | C1N=C2OC3C1C23 | 109.128 | 28.772 | 0.4334 | 2 | 0 |
109,787 | 2.64987 | 1.01554 | 0.85545 | 1.3207 | 86.9 | -0.2375 | 0.0614 | 0.2989 | 1,484.5973 | 0.204762 | -388.259673 | -388.249556 | -388.248612 | -388.295412 | 37.636 | CCC1C(O)C1C1CC1 | CCC1C(O)C1C1CC1 | true | CCC1C(C)C1C1CC1 | C1CC1C1CC1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
107,708 | 3.16821 | 1.34764 | 1.12621 | 0.3103 | 75.62 | -0.238 | 0.0627 | 0.3007 | 1,158.7664 | 0.156261 | -422.929271 | -422.920591 | -422.919647 | -422.96251 | 33.008 | CCC12OC3(C)C1OC23 | CCC12OC3(C)C1OC32 | false | CCC12CC3(C)C1CC32 | O1C2C3OC2C13 | 126.155 | 31.173 | 0.7051 | 2 | 0 |
15,852 | 2.4693 | 2.10624 | 1.21503 | 2.6162 | 69.42 | -0.2389 | -0.0303 | 0.2086 | 971.2755 | 0.116023 | -362.610773 | -362.602688 | -362.601744 | -362.643323 | 29.331 | CN1CC(=O)C1C#C | C#CC1C(=O)CN1C | false | CCC1C(C)CC1C | O=C1CNC1 | 109.128 | 30.258 | -0.4973 | 2 | 0 |
29,399 | 4.98387 | 0.85992 | 0.75471 | 3.3838 | 74.7 | -0.211 | -0.0068 | 0.2043 | 1,456.1535 | 0.123778 | -437.943351 | -437.934676 | -437.933732 | -437.97738 | 31.018 | CC1=CNC(OC=O)=C1 | Cc1c[nH]c(OC=O)c1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 125.127 | 32.2217 | 0.85832 | 2 | 1 |
12,739 | 2.68745 | 2.24928 | 1.85382 | 1.3614 | 67.36 | -0.2416 | 0.0639 | 0.3055 | 840.9331 | 0.152685 | -384.909707 | -384.901922 | -384.900978 | -384.941426 | 29.471 | CC1OC2COC12C | CC1OC2COC12C | true | CC1CC2CCC12C | C1OC2COC12 | 114.144 | 28.692 | 0.5626 | 2 | 0 |
45,270 | 3.20094 | 1.68944 | 1.38819 | 2.8845 | 66.8 | -0.2434 | 0.0038 | 0.2472 | 926.7696 | 0.126787 | -437.886582 | -437.879989 | -437.879045 | -437.917672 | 26.096 | O=C1OC2CN3CC3C12 | O=C1OC2CN3CC3C12 | true | CC1CC2CC3CC3C12 | O=C1OC2CN3CC3C12 | 125.127 | 28.731 | -0.7742 | 3 | 0 |
25,431 | 2.17905 | 1.60958 | 0.92576 | 2.8021 | 74.74 | -0.2439 | -0.057 | 0.1869 | 1,152.9005 | 0.088435 | -419.432359 | -419.424642 | -419.423698 | -419.464909 | 28.183 | O=CC1=COC=C1C#C | C#Cc1cocc1C=O | false | CCC1CCCC1CC | c1ccoc1 | 120.107 | 32.0305 | 1.0734 | 2 | 0 |
103,149 | 1.88671 | 1.53327 | 1.17998 | 2.8389 | 78.79 | -0.2334 | -0.018 | 0.2155 | 1,192.4223 | 0.179443 | -424.239072 | -424.228796 | -424.227852 | -424.274099 | 37.822 | CCC1(C)C(O)CC1=O | CCC1(C)C(=O)CC1O | false | CCC1(C)C(C)CC1C | O=C1CCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
37,730 | 3.15652 | 2.10734 | 1.68941 | 1.9599 | 69.21 | -0.2411 | 0.0836 | 0.3248 | 829.7277 | 0.139964 | -421.782204 | -421.776431 | -421.775486 | -421.812164 | 24.773 | C1OC2C3OC2C2C1C32 | C1OC2C3OC2C2C1C32 | true | C1CC2C3C4CC(C14)C23 | C1OC2C3OC2C2C1C32 | 124.139 | 28.871 | 0.0284 | 2 | 0 |
123,139 | 5.28518 | 0.42261 | 0.40435 | 0.0587 | 101.46 | -0.2929 | 0.0861 | 0.379 | 2,876.1336 | 0.273257 | -354.78315 | -354.770708 | -354.769764 | -354.822104 | 44.618 | CCCCCCC(C)C | CCCCCCC(C)C | true | CCCCCCC(C)C | 128.259 | 43.597 | 3.6128 | 0 | 0 | |
123,414 | 4.68912 | 0.89141 | 0.85711 | 2.844 | 77.33 | -0.2606 | -0.0055 | 0.2551 | 1,388.5268 | 0.148714 | -401.932559 | -401.924602 | -401.923657 | -401.966437 | 29.638 | C(C1CC1)C1=NOC=C1 | c1cc(CC2CC2)no1 | false | C1CCC(CC2CC2)C1 | c1cc(CC2CC2)no1 | 123.155 | 32.931 | 1.6271 | 2 | 0 |
113,453 | 3.81556 | 0.95595 | 0.92981 | 1.5038 | 87.35 | -0.2214 | 0.0847 | 0.3061 | 1,402.3257 | 0.194372 | -367.153329 | -367.144466 | -367.143522 | -367.187047 | 34.427 | CCC1CC11CC2NC12 | CCC1CC12CC1NC12 | false | CCC1CC12CC1CC12 | C1CC12CC1NC12 | 123.199 | 36.1597 | 1.1468 | 1 | 1 |
4,871 | 2.74169 | 1.4592 | 0.95713 | 2.6869 | 70.94 | -0.2482 | -0.0744 | 0.1739 | 1,176.0325 | 0.115662 | -399.838284 | -399.828791 | -399.827847 | -399.873695 | 31.983 | [NH3+]CC1=CC=C([O-])O1 | [NH3+]Cc1ccc([O-])o1 | false | CCC1CCC(C)C1 | c1ccoc1 | 113.116 | 24.7461 | -0.9049 | 2 | 1 |
98,349 | 2.59749 | 0.96736 | 0.74136 | 3.8875 | 71.81 | -0.2704 | -0.0388 | 0.2316 | 1,497.7055 | 0.143959 | -476.230272 | -476.219993 | -476.219049 | -476.26718 | 35.365 | CC(OC=N)C(=O)CO | CC(OC=N)C(=O)CO | true | CCCC(C)C(C)CC | 131.131 | 31.4235 | -0.44003 | 4 | 2 | |
36,464 | 2.87179 | 1.09183 | 0.84927 | 3.0815 | 74.97 | -0.2695 | -0.0003 | 0.2692 | 1,302.952 | 0.122976 | -400.703025 | -400.694147 | -400.693203 | -400.737989 | 31.331 | C#CC1OCC1CC#N | C#CC1OCC1CC#N | true | CCCC1CCC1CC | C1COC1 | 121.139 | 32.293 | 0.54828 | 2 | 0 |
61,012 | 3.28731 | 1.0888 | 0.91433 | 3.6258 | 79.31 | -0.2374 | -0.015 | 0.2224 | 1,305.8747 | 0.17006 | -403.112063 | -403.103067 | -403.102122 | -403.146405 | 33.257 | CC(C=O)C1CC2NC12 | CC(C=O)C1CC2NC21 | false | CCC(C)C1CC2CC21 | C1CC2NC12 | 125.171 | 34.0467 | 0.1817 | 2 | 1 |
38,423 | 3.74419 | 1.23623 | 1.2285 | 1.1708 | 76.98 | -0.2335 | 0.0609 | 0.2944 | 1,099.8922 | 0.173181 | -403.104547 | -403.097003 | -403.096059 | -403.136849 | 29.746 | C1C2CC3(COC3)CN12 | C1C2CC3(COC3)CN12 | true | C1CC2(C1)CC1CC1C2 | C1C2CC3(COC3)CN12 | 125.171 | 33.23 | 0.0909 | 2 | 0 |
100,332 | 2.38054 | 1.10708 | 0.93227 | 1.6543 | 87 | -0.2585 | 0.051 | 0.3095 | 1,382.6015 | 0.202057 | -388.259697 | -388.24834 | -388.247396 | -388.296019 | 41.865 | CCC(C)(CO)CC#C | C#CCC(C)(CC)CO | false | CCCC(C)(CC)CC | 126.199 | 38.9338 | 1.4183 | 1 | 1 | |
103,448 | 2.46255 | 1.43667 | 1.19956 | 0.1781 | 90.35 | -0.2198 | 0.0223 | 0.2422 | 1,190.0398 | 0.206238 | -351.162369 | -351.153302 | -351.152358 | -351.195885 | 35.707 | CCC1(C)C2CC=CC12 | CCC1(C)C2C=CCC21 | false | CCC1(C)C2CCCC21 | C1=CC2CC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
116,557 | 3.07908 | 0.92514 | 0.82231 | 2.4891 | 83.27 | -0.23 | 0.0266 | 0.2566 | 1,519.2846 | 0.180825 | -420.401063 | -420.390655 | -420.389711 | -420.437486 | 37.319 | CCN=C1NC(C)C1O | CCN=C1NC(C)C1O | true | CCCC1CC(C)C1C | N=C1CCN1 | 128.175 | 36.5805 | -0.2426 | 2 | 2 |
80,735 | 4.14246 | 1.1061 | 1.08568 | 1.5119 | 80.72 | -0.2417 | 0.0357 | 0.2775 | 1,195.0998 | 0.158814 | -385.841323 | -385.83279 | -385.831846 | -385.874569 | 32.748 | CC1C2CC(OC12)C#C | C#CC1CC2C(C)C2O1 | false | CCC1CC2C(C)C2C1 | C1CC2CC2O1 | 122.167 | 34.765 | 1.043 | 1 | 0 |
45,366 | 2.55994 | 1.60869 | 1.44014 | 2.9831 | 80.4 | -0.2332 | -0.0105 | 0.2227 | 1,028.9152 | 0.186248 | -387.146284 | -387.138838 | -387.137893 | -387.178293 | 30.349 | O=C1CC2CCC(C2)C1 | O=C1CC2CCC(C1)C2 | false | CC1CC2CCC(C1)C2 | O=C1CC2CCC(C1)C2 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
16,305 | 3.55638 | 1.75322 | 1.4517 | 3.0083 | 70.34 | -0.224 | -0.0281 | 0.1959 | 909.5864 | 0.141297 | -363.825514 | -363.817823 | -363.816878 | -363.857319 | 28.651 | CN1CC2CC12C=O | CN1CC2CC21C=O | false | CCC12CC1CC2C | C1NC2CC12 | 111.144 | 29.532 | -0.1106 | 2 | 0 |
10,822 | 5.08077 | 1.54425 | 1.22916 | 4.8041 | 60.17 | -0.2676 | -0.0521 | 0.2155 | 916.767 | 0.107684 | -419.70941 | -419.7023 | -419.701356 | -419.740849 | 26.129 | OC1COC(=O)C=C1 | O=C1C=CC(O)CO1 | false | CC1CCC(C)CC1 | O=C1C=CCCO1 | 114.1 | 26.1058 | -0.5397 | 3 | 1 |
2,235 | 4.96428 | 2.77247 | 2.16885 | 1.8071 | 61.24 | -0.2417 | 0.0064 | 0.2481 | 647.8958 | 0.125258 | -308.513516 | -308.507357 | -308.506413 | -308.543051 | 24.013 | CC12OC1CC=C2 | CC12C=CCC1O2 | false | CC12CCCC1C2 | C1=CC2OC2C1 | 96.129 | 27.035 | 1.1038 | 1 | 0 |
99,431 | 1.74681 | 1.50281 | 1.31578 | 4.9482 | 63.68 | -0.3303 | -0.04 | 0.2904 | 1,056.2589 | 0.075131 | -431.66304 | -431.653592 | -431.652647 | -431.697943 | 31.123 | OCC(C#N)(C#N)C#N | N#CC(C#N)(C#N)CO | false | CCC(CC)(CC)CC | 121.099 | 26.3578 | -0.46416 | 4 | 1 | |
43,670 | 5.2804 | 0.7564 | 0.72701 | 4.0843 | 76.51 | -0.2725 | 0.0131 | 0.2856 | 1,578.153 | 0.159239 | -423.045043 | -423.03652 | -423.035576 | -423.079271 | 31.586 | O=C1CC(CC2CC2)O1 | O=C1CC(CC2CC2)O1 | true | CC1CC(CC2CC2)C1 | O=C1CC(CC2CC2)O1 | 126.155 | 31.838 | 1.102 | 2 | 0 |
97,969 | 5.15825 | 0.45704 | 0.43427 | 0.1247 | 100.31 | -0.2382 | 0.0604 | 0.2986 | 2,652.6007 | 0.226357 | -352.350134 | -352.338173 | -352.337229 | -352.389543 | 42.024 | CCC#CCCC(C)C | CCC#CCCC(C)C | true | CCCCCCC(C)C | 124.227 | 42.139 | 2.836 | 0 | 0 | |
47,609 | 2.38939 | 1.97219 | 1.1723 | 5.3407 | 72.27 | -0.2426 | 0.0526 | 0.2952 | 1,036.7484 | 0.150798 | -439.121024 | -439.113671 | -439.112727 | -439.153028 | 28.367 | O=C1OCCC2CCN12 | O=C1OCCC2CCN12 | true | CC1CCCC2CCC12 | O=C1OCCC2CCN12 | 127.143 | 31.076 | 0.601 | 2 | 0 |
96,112 | 2.24243 | 1.75411 | 1.23012 | 2.5871 | 74.09 | -0.2417 | 0.0651 | 0.3069 | 1,078.3051 | 0.172417 | -440.265001 | -440.256618 | -440.255673 | -440.297533 | 33.053 | CC12NC1COCC2O | CC12NC1COCC2O | true | CC1CCCC2CC12C | C1CC2NC2CO1 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
57,058 | 2.66708 | 1.16319 | 0.89572 | 1.362 | 84.44 | -0.2582 | 0.0312 | 0.2895 | 1,348.2141 | 0.180568 | -387.042179 | -387.032235 | -387.03129 | -387.076977 | 37.285 | CC1CCC1C(O)C#C | C#CC(O)C1CCC1C | false | CCC(C)C1CCC1C | C1CCC1 | 124.183 | 36.7278 | 1.0266 | 1 | 1 |
121,698 | 5.08973 | 0.58113 | 0.54845 | 3.2585 | 74.83 | -0.2571 | -0.0303 | 0.2268 | 2,023.7131 | 0.155711 | -460.212445 | -460.201898 | -460.200953 | -460.250415 | 35.238 | CCCOC(=O)CC=O | CCCOC(=O)CC=O | true | CCCCC(C)CCC | 130.143 | 31.931 | 0.5286 | 3 | 0 | |
62,722 | 2.4471 | 2.07099 | 1.62851 | 1.4178 | 78.48 | -0.2156 | 0.0004 | 0.2161 | 919.6047 | 0.159569 | -385.875081 | -385.86745 | -385.866506 | -385.906265 | 32.105 | CC1(O)C2C=CC1C=C2 | CC1(O)C2C=CC1C=C2 | true | CC1(C)C2CCC1CC2 | C1=CC2C=CC1C2 | 122.167 | 35.8838 | 1.1094 | 1 | 1 |
88,211 | 3.29557 | 1.17218 | 1.01401 | 2.3654 | 78.58 | -0.2374 | 0.0782 | 0.3156 | 1,230.7905 | 0.183867 | -424.21617 | -424.207788 | -424.206844 | -424.248783 | 33.355 | OC1CC11CCOCC1 | OC1CC12CCOCC2 | false | CC1CC12CCCCC2 | C1CC2(CCO1)CC2 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
7,491 | 3.62287 | 1.21195 | 1.10932 | 1.5055 | 78.21 | -0.2392 | 0.0799 | 0.319 | 1,217.2333 | 0.199055 | -350.202387 | -350.192991 | -350.192047 | -350.236799 | 34.369 | CCCC1(C)CCO1 | CCCC1(C)CCO1 | true | CCCC1(C)CCC1 | C1COC1 | 114.188 | 33.882 | 1.9655 | 1 | 0 |
100,403 | 2.35984 | 1.12327 | 0.84837 | 1.8748 | 76.34 | -0.2396 | -0.0396 | 0.1999 | 1,386.9355 | 0.156843 | -456.360319 | -456.350139 | -456.349195 | -456.395533 | 36.718 | CC(C=O)N=C(N)CO | CC(C=O)N=C(N)CO | true | CCC(C)CC(C)CC | 130.147 | 34.2342 | -1.0767 | 3 | 2 | |
91,668 | 2.48197 | 1.88087 | 1.43124 | 2.0497 | 66.99 | -0.2463 | 0.0632 | 0.3095 | 944.1372 | 0.136648 | -458.906051 | -458.89887 | -458.897926 | -458.937402 | 28.938 | OC1CC2OC1C21CO1 | OC1CC2OC1C21CO1 | true | CC1CC2CC1C21CC1 | C1CC2OC1C21CO1 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
104,138 | 2.71561 | 1.35958 | 1.19824 | 3.744 | 69.53 | -0.2533 | 0.0555 | 0.3088 | 1,121.8381 | 0.146633 | -476.245563 | -476.236663 | -476.235719 | -476.279337 | 32.651 | COC1(C)COC(=N)O1 | COC1(C)COC(=N)O1 | true | CCC1(C)CCC(C)C1 | N=C1OCCO1 | 131.131 | 30.1777 | 0.33057 | 4 | 1 |
26,832 | 3.52756 | 1.11176 | 0.84983 | 4.6618 | 80.77 | -0.2033 | -0.0321 | 0.1712 | 1,296.8574 | 0.123985 | -437.949347 | -437.940531 | -437.939587 | -437.983367 | 31.735 | CC1=C(O)NC(C=O)=C1 | Cc1cc(C=O)[nH]c1O | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 125.127 | 32.582 | 0.84122 | 2 | 2 |
109,089 | 4.08129 | 1.11335 | 0.97512 | 3.7296 | 76.45 | -0.2243 | 0.0233 | 0.2476 | 1,240.9699 | 0.161139 | -419.208594 | -419.200374 | -419.19943 | -419.241897 | 31.21 | OCC1=NC2CCC2N1 | OCC1=NC2CCC2N1 | true | CCC1CC2CCC2C1 | C1=NC2CCC2N1 | 126.159 | 34.4665 | -0.4886 | 3 | 2 |
93,829 | 2.29771 | 1.33823 | 1.01149 | 0.2715 | 81.22 | -0.2393 | 0.0724 | 0.3117 | 1,283.548 | 0.206121 | -425.439655 | -425.430145 | -425.429201 | -425.473209 | 37.165 | CC1CC(O)COC1C | CC1CC(O)COC1C | true | CC1CCC(C)C(C)C1 | C1CCOCC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
57,911 | 3.06037 | 1.00261 | 0.91662 | 3.7504 | 84.7 | -0.2324 | 0.0313 | 0.2638 | 1,425.1698 | 0.193382 | -404.374784 | -404.364408 | -404.363464 | -404.412625 | 36.267 | CC(C)C(=O)N1CCC1 | CC(C)C(=O)N1CCC1 | true | CC(C)C(C)C1CCC1 | C1CNC1 | 127.187 | 36.035 | 0.8747 | 1 | 0 |
118,944 | 2.56744 | 1.06077 | 0.97435 | 3.2168 | 72.65 | -0.2486 | 0.019 | 0.2675 | 1,305.855 | 0.158756 | -456.324148 | -456.314493 | -456.313549 | -456.35895 | 35.218 | NC1(CCO)COC1=N | N=C1OCC1(N)CCO | false | CCCC1(C)CCC1C | N=C1CCO1 | 130.147 | 32.2999 | -0.92623 | 4 | 3 |
121,070 | 2.37318 | 1.53568 | 1.19192 | 2.6282 | 64.27 | -0.2585 | 0.0057 | 0.2642 | 1,082.4589 | 0.135032 | -496.121596 | -496.112854 | -496.11191 | -496.155958 | 30.528 | COCC1OCC(=O)O1 | COCC1OCC(=O)O1 | true | CCCC1CCC(C)C1 | O=C1COCO1 | 132.115 | 27.708 | -0.4677 | 4 | 0 |
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