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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
74,927 | 2.58069 | 1.88838 | 1.3373 | 1.7592 | 83.38 | -0.2058 | 0.0134 | 0.2192 | 1,028.5599 | 0.171691 | -365.986945 | -365.978991 | -365.978047 | -366.018801 | 31.972 | CC1=CC2CC3N2C13C | CC1=CC2CC3N2C13C | true | CC1CC2CC3C2C13C | C1=CC2C3CC1N23 | 121.183 | 36.194 | 1.1615 | 1 | 0 |
52,866 | 2.59164 | 1.09116 | 0.82458 | 4.3435 | 82.97 | -0.2346 | -0.0201 | 0.2145 | 1,418.4939 | 0.144502 | -401.91801 | -401.907751 | -401.906807 | -401.955226 | 35.439 | CC#CC1(CN1)C(C)=O | CC#CC1(C(C)=O)CN1 | false | CCCC1(C(C)C)CC1 | C1CN1 | 123.155 | 34.8647 | -0.0593 | 2 | 1 |
23,513 | 3.99337 | 1.32023 | 1.18258 | 1.7953 | 71.61 | -0.2238 | 0.012 | 0.2358 | 1,036.694 | 0.125057 | -437.807467 | -437.800566 | -437.799622 | -437.838734 | 27.853 | ON=C1CC2OC3C2C13 | ON=C1CC2OC3C1C23 | false | CCC1CC2CC3C1C23 | N=C1CC2OC3C1C23 | 125.127 | 29.4795 | 0.2337 | 3 | 1 |
7,044 | 7.44734 | 0.87925 | 0.79029 | 6.6883 | 68.27 | -0.2566 | -0.0558 | 0.2008 | 1,367.9699 | 0.093184 | -398.620724 | -398.611823 | -398.610879 | -398.65693 | 28.543 | CC#CC(=O)NC=O | CC#CC(=O)NC=O | true | CCCC(C)CCC | 111.1 | 27.6567 | -0.7177 | 2 | 1 | |
44,733 | 2.91199 | 1.71268 | 1.50708 | 3.1743 | 76.52 | -0.2477 | -0.0054 | 0.2423 | 944.3011 | 0.151274 | -401.973086 | -401.966308 | -401.965364 | -402.004249 | 27.986 | N=C1CC2CC(O1)C=C2 | N=C1CC2C=CC(C2)O1 | false | CC1CC2CCC(C1)C2 | N=C1CC2C=CC(C2)O1 | 123.155 | 34.4637 | 1.32867 | 2 | 1 |
122,317 | 4.78435 | 0.67649 | 0.65266 | 1.6479 | 83.17 | -0.2467 | 0.0807 | 0.3273 | 1,779.9074 | 0.194249 | -404.304876 | -404.29527 | -404.294326 | -404.340322 | 35.335 | OCCCC12CCC1N2 | OCCCC12CCC1N2 | true | CCCCC12CCC1C2 | C1CC2NC12 | 127.187 | 35.2085 | 0.2633 | 2 | 2 |
89,074 | 3.63802 | 0.88365 | 0.8364 | 2.6352 | 75.53 | -0.2367 | 0.0574 | 0.2941 | 1,451.5895 | 0.170182 | -440.215447 | -440.206175 | -440.205231 | -440.250516 | 34.149 | OC1CC1OCC1CN1 | OC1CC1OCC1CN1 | true | CC1CC1CCC1CC1 | C1NC1COC1CC1 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
114,305 | 2.33748 | 1.47768 | 1.09549 | 2.3992 | 74.12 | -0.2392 | 0.0391 | 0.2783 | 1,128.226 | 0.134463 | -421.734345 | -421.72583 | -421.724886 | -421.767709 | 32.176 | OCC1OC2C(C#C)C12 | C#CC1C2OC(CO)C12 | false | CCC1CC2C(CC)C12 | C1OC2CC12 | 124.139 | 31.5598 | -0.3747 | 2 | 1 |
67,588 | 2.29246 | 2.17335 | 1.51608 | 1.5111 | 77.23 | -0.2214 | 0.0906 | 0.312 | 956.9207 | 0.159282 | -385.843701 | -385.836062 | -385.835117 | -385.875294 | 30.78 | CC12C3OC4C(C13)C24C | CC12C3OC4C(C31)C42C | false | CC12C3CC4C(C31)C42C | O1C2C3C2C2C1C32 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
124,065 | 3.9039 | 1.63065 | 1.15854 | 4.8063 | 65.56 | -0.2511 | -0.0346 | 0.2165 | 949.0489 | 0.0923 | -452.742212 | -452.735884 | -452.73494 | -452.774013 | 23.506 | C1OC=NC2=NOC=C12 | C1=Nc2nocc2CO1 | false | C1CCC2CCCC2C1 | C1=Nc2nocc2CO1 | 124.099 | 29.444 | 0.8646 | 4 | 0 |
18,101 | 4.57556 | 2.18618 | 1.57076 | 1.1695 | 66.13 | -0.2335 | -0.0049 | 0.2286 | 780.1599 | 0.123227 | -358.864717 | -358.858851 | -358.857907 | -358.894504 | 23.352 | C1CC2N=CNC2=N1 | C1=NC2CCN=C2N1 | false | C1CC2CCCC2C1 | C1=NC2CCN=C2N1 | 109.132 | 32.3347 | -0.2113 | 3 | 1 |
33,669 | 3.28403 | 1.46249 | 1.37615 | 1.3241 | 71.97 | -0.2296 | 0.0245 | 0.2541 | 968.3517 | 0.112492 | -420.537796 | -420.530867 | -420.529923 | -420.569051 | 27.572 | C#CC12C3OC1COC23 | C#CC12C3COC1C2O3 | false | CCC12C3CCC1C2C3 | C1OC2C3OC1C23 | 122.123 | 29.667 | -0.2142 | 2 | 0 |
105,847 | 2.09916 | 1.63022 | 1.22989 | 3.3384 | 68.75 | -0.2272 | -0.0008 | 0.2264 | 1,085.4314 | 0.13563 | -455.114017 | -455.105111 | -455.104166 | -455.14779 | 32.461 | CNC12C(N)C1OC2=O | CNC12C(=O)OC1C2N | false | CCC12C(C)CC1C2C | O=C1OC2CC12 | 128.131 | 29.6461 | -1.7891 | 4 | 2 |
117,583 | 2.28556 | 0.96814 | 0.71603 | 3.1146 | 79.75 | -0.2738 | 0.0329 | 0.3067 | 1,577.7154 | 0.169982 | -403.145227 | -403.135189 | -403.134245 | -403.181122 | 35.623 | OCCC(C#N)C1CC1 | N#CC(CCO)C1CC1 | false | CCCC(CC)C1CC1 | C1CC1 | 125.171 | 33.5298 | 0.91858 | 2 | 1 |
94,566 | 3.08057 | 1.09232 | 0.88278 | 1.6945 | 85.83 | -0.2377 | 0.0737 | 0.3115 | 1,400.9337 | 0.206259 | -388.264394 | -388.255072 | -388.254128 | -388.299904 | 34.535 | CC1COC1C1CCC1 | CC1COC1C1CCC1 | true | CC1CCC1C1CCC1 | C1CC(C2CCO2)C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
50,488 | 3.7534 | 0.99777 | 0.79604 | 3.6057 | 89.47 | -0.2078 | -0.0326 | 0.1752 | 1,364.955 | 0.124099 | -400.758623 | -400.74998 | -400.749036 | -400.794274 | 30.8 | O=CN1CCC(=C1)C#C | C#CC1=CN(C=O)CC1 | false | CCC1CCC(CC)C1 | C1=CNCC1 | 121.139 | 34.303 | 0.3656 | 1 | 0 |
6,996 | 2.55678 | 1.96507 | 1.53072 | 3.6492 | 72 | -0.2384 | 0.0407 | 0.2792 | 945.2678 | 0.163922 | -365.10141 | -365.092358 | -365.091414 | -365.134525 | 33.355 | CC1NC(=O)C1(C)C | CC1NC(=O)C1(C)C | true | CC1CC(C)C1(C)C | O=C1CCN1 | 113.16 | 31.3857 | 0.5309 | 1 | 1 |
110,766 | 2.54727 | 1.29654 | 1.11057 | 1.8968 | 70.95 | -0.2351 | 0.0103 | 0.2455 | 1,145.9398 | 0.135356 | -455.091156 | -455.082302 | -455.081358 | -455.125078 | 32.822 | OCC1C2NC(=N)C12O | N=C1NC2C(CO)C12O | false | CCC1C2CC(C)C12C | N=C1NC2CC12 | 128.131 | 30.176 | -1.71133 | 3 | 4 |
65,677 | 3.96849 | 1.00598 | 0.95665 | 3.5461 | 81.66 | -0.2536 | 0.0247 | 0.2782 | 1,314.4794 | 0.170246 | -403.113954 | -403.105113 | -403.104168 | -403.14749 | 33.599 | CC1(OC=N)C2CCC12 | CC1(OC=N)C2CCC21 | false | CCCC1(C)C2CCC21 | C1CC2CC12 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
23,554 | 1.98748 | 1.64195 | 0.9985 | 2.2252 | 68.63 | -0.2561 | -0.0172 | 0.2389 | 1,156.1173 | 0.122736 | -474.919857 | -474.911403 | -474.910458 | -474.953199 | 31.287 | OCC1C2OC2C1=NO | OCC1C(=NO)C2OC12 | false | CCC1C(CC)C2CC12 | N=C1CC2OC12 | 129.115 | 28.4583 | -0.7939 | 4 | 2 |
92,877 | 2.67239 | 1.38534 | 1.09071 | 4.1521 | 85.32 | -0.2418 | -0.0631 | 0.1787 | 1,165.6158 | 0.160637 | -385.923986 | -385.915661 | -385.914717 | -385.957092 | 31.854 | CC1CC=CC(=O)C=C1 | CC1C=CC(=O)C=CC1 | false | CC1CCCC(C)CC1 | O=C1C=CCCC=C1 | 122.167 | 37.068 | 1.7077 | 1 | 0 |
55,618 | 2.28157 | 1.1434 | 0.89715 | 3.6693 | 69.91 | -0.293 | -0.0229 | 0.2701 | 1,304.4299 | 0.096947 | -436.684391 | -436.674764 | -436.67382 | -436.720878 | 32.444 | CC(=O)OC(C#C)C#N | C#CC(C#N)OC(C)=O | false | CCC(CC)CC(C)C | 123.111 | 30 | 0.07488 | 3 | 0 | |
48,455 | 1.89346 | 1.7258 | 1.28652 | 2.39 | 60.57 | -0.3001 | -0.0811 | 0.219 | 999.0028 | 0.076101 | -472.651231 | -472.643218 | -472.642274 | -472.684541 | 27.388 | O=CC1(COC1=O)C#N | N#CC1(C=O)COC1=O | false | CCC1(CC)CCC1C | O=C1CCO1 | 125.083 | 25.069 | -0.74792 | 4 | 0 |
113,979 | 3.97359 | 0.6522 | 0.60951 | 4.1898 | 80.91 | -0.2758 | 0.0355 | 0.3113 | 1,850.4651 | 0.169522 | -403.153339 | -403.143325 | -403.14238 | -403.189768 | 35.118 | CCC1OC1CCC#N | CCC1OC1CCC#N | true | CCCCC1CC1CC | C1CO1 | 125.171 | 33.799 | 1.46758 | 2 | 0 |
47,504 | 2.74019 | 1.43409 | 1.08706 | 4.5755 | 75.91 | -0.2277 | -0.0136 | 0.2141 | 1,137.3435 | 0.161248 | -419.195978 | -419.188003 | -419.187059 | -419.228648 | 31.107 | O=C1CNCC2(CN2)C1 | O=C1CNCC2(CN2)C1 | true | CC1CCCC2(CC2)C1 | O=C1CNCC2(CN2)C1 | 126.159 | 33.2274 | -1.1092 | 3 | 2 |
92,230 | 3.07134 | 1.58352 | 1.26266 | 1.7089 | 78.87 | -0.2118 | 0.0834 | 0.2952 | 1,056.5019 | 0.172059 | -403.105898 | -403.098217 | -403.097273 | -403.137971 | 30.534 | CN1CC2OC3CC3C12 | CN1CC2OC3CC3C21 | false | CC1CC2CC3CC3C12 | C1NC2C1OC1CC12 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
18,572 | 3.98471 | 1.91174 | 1.55833 | 3.7724 | 68.45 | -0.2445 | 0.0218 | 0.2663 | 858.3724 | 0.14384 | -363.847804 | -363.840935 | -363.839991 | -363.878695 | 26.688 | CC1OC2=NCCC12 | CC1OC2=NCCC21 | false | CC1CC2CCCC12 | C1CC2COC2=N1 | 111.144 | 30.956 | 0.8235 | 2 | 0 |
20,499 | 9.02818 | 0.97825 | 0.8875 | 2.2293 | 76.41 | -0.2149 | 0.0079 | 0.2229 | 1,252.8326 | 0.108651 | -341.588249 | -341.580617 | -341.579673 | -341.622225 | 26.469 | CC#CC1=CNN=C1 | CC#Cc1cn[nH]c1 | false | CCCC1CCCC1 | c1cn[nH]c1 | 106.128 | 31.1397 | 0.7811 | 1 | 1 |
1,259 | 8.20044 | 1.2732 | 1.14203 | 7.2557 | 54.97 | -0.2409 | 0.0036 | 0.2444 | 966.6252 | 0.101581 | -377.813742 | -377.806295 | -377.805351 | -377.845832 | 25.786 | NC=[NH+]CC([O-])=O | NC=[NH+]CC(=O)[O-] | false | CCCCC(C)C | 102.093 | 21.0881 | -4.1961 | 2 | 2 | |
127,169 | 4.39578 | 1.13588 | 0.90777 | 2.7986 | 71.79 | -0.2289 | -0.0331 | 0.1959 | 1,203.9138 | 0.114867 | -446.291616 | -446.283459 | -446.282514 | -446.32524 | 28.462 | CN(C=N)C1=NNN=N1 | CN(C=N)c1nn[nH]n1 | false | CCC(C)C1CCCC1 | c1nn[nH]n1 | 126.123 | 31.3644 | -0.75703 | 4 | 2 |
35,298 | 3.33405 | 1.1397 | 0.99505 | 4.7755 | 78.03 | -0.2574 | -0.0102 | 0.2471 | 1,183.5463 | 0.111924 | -379.598238 | -379.590286 | -379.589342 | -379.630874 | 30.099 | C#CC12CN1C(C2)C#N | C#CC12CC(C#N)N1C2 | false | CCC1CC2(CC)CC12 | C1CN2CC12 | 118.139 | 32.288 | -0.03012 | 2 | 0 |
68,973 | 2.61534 | 1.64311 | 1.24632 | 3.9512 | 74.97 | -0.245 | -0.0083 | 0.2367 | 1,013.3575 | 0.12418 | -400.757008 | -400.749016 | -400.748072 | -400.789403 | 30.613 | OC12CC1(C=CC2)C#N | N#CC12C=CCC1(O)C2 | false | CCC12CCCC1(C)C2 | C1=CC2CC2C1 | 121.139 | 31.3698 | 0.59108 | 2 | 1 |
45,958 | 3.00547 | 1.64994 | 1.19012 | 1.8168 | 67.31 | -0.258 | -0.0212 | 0.2367 | 991.7055 | 0.114357 | -453.947584 | -453.94038 | -453.939436 | -453.979584 | 27.206 | N=C1COC(=O)C2CN12 | N=C1COC(=O)C2CN12 | true | CC1CCC(C)C2CC12 | N=C1COC(=O)C2CN12 | 126.115 | 29.1797 | -0.79533 | 3 | 1 |
15,152 | 8.26454 | 0.6545 | 0.64097 | 0.1223 | 84.7 | -0.2387 | 0.0657 | 0.3044 | 1,802.0895 | 0.175627 | -311.838557 | -311.828883 | -311.827938 | -311.875251 | 33.517 | CC#CCCC1CC1 | CC#CCCC1CC1 | true | CCCCCC1CC1 | C1CC1 | 108.184 | 35.408 | 2.1999 | 0 | 0 |
108,559 | 3.3651 | 1.455 | 1.25878 | 1.9093 | 77.77 | -0.2172 | 0.0879 | 0.3051 | 1,069.0771 | 0.172415 | -403.090385 | -403.082644 | -403.0817 | -403.122449 | 30.736 | COC12CCN3CC1C23 | COC12CCN3CC1C32 | false | CCC12CCC3CC1C32 | C1CN2CC3C1C32 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
68,895 | 2.34818 | 1.75961 | 1.20389 | 1.4817 | 87.58 | -0.219 | 0.02 | 0.2389 | 1,126.6731 | 0.195016 | -367.216332 | -367.207527 | -367.206582 | -367.248932 | 35.276 | CC12CCC=CC1(C)N2 | CC12C=CCCC1(C)N2 | false | CC12CCCCC1(C)C2 | C1=CC2NC2CC1 | 123.199 | 38.3197 | 1.457 | 1 | 1 |
112,034 | 2.50005 | 1.51293 | 1.26693 | 0.9833 | 87.09 | -0.2211 | -0.0368 | 0.1843 | 1,099.7094 | 0.160364 | -385.892666 | -385.884401 | -385.883457 | -385.925545 | 31.566 | COC1C=CC=CC=C1 | COC1C=CC=CC=C1 | true | CCC1CCCCCC1 | C1=CC=CCC=C1 | 122.167 | 38.217 | 1.6836 | 1 | 0 |
6,365 | 4.6756 | 0.94794 | 0.89296 | 2.8583 | 71.86 | -0.2647 | -0.0243 | 0.2404 | 1,367.0193 | 0.174023 | -386.167905 | -386.158059 | -386.157115 | -386.2034 | 34.934 | CC(C)CC(=O)CO | CC(C)CC(=O)CO | true | CCC(C)CC(C)C | 116.16 | 31.5478 | 0.5939 | 2 | 1 | |
54,890 | 2.65973 | 1.65896 | 1.08996 | 3.9447 | 63.26 | -0.2504 | -0.0327 | 0.2178 | 1,031.1906 | 0.102508 | -470.081304 | -470.073626 | -470.072682 | -470.114065 | 28.513 | NC(=O)C1N=CNC1=O | NC(=O)C1N=CNC1=O | true | CC(C)C1CCCC1C | O=C1CN=CN1 | 127.103 | 29.6171 | -2.0016 | 3 | 2 |
13,022 | 2.47218 | 2.42416 | 1.57241 | 1.5195 | 73.62 | -0.2237 | 0.0805 | 0.3042 | 908.9283 | 0.177456 | -349.001798 | -348.993855 | -348.99291 | -349.033465 | 31.038 | CC1COC2CC12C | CC1COC2CC12C | true | CC1CCC2CC12C | C1CC2CC2O1 | 112.172 | 31.628 | 1.4313 | 1 | 0 |
32,212 | 2.7097 | 1.43495 | 1.01247 | 2.9645 | 81.19 | -0.244 | -0.0054 | 0.2386 | 1,183.2688 | 0.149466 | -402.018953 | -402.010763 | -402.009819 | -402.05174 | 31.27 | CCC1=CN=CC=C1O | CCc1cnccc1O | false | CCC1CCCCC1C | c1ccncc1 | 123.155 | 35.2798 | 1.3496 | 2 | 1 |
16,950 | 3.93192 | 2.02378 | 1.87339 | 2.1993 | 64.31 | -0.2359 | 0.0071 | 0.243 | 781.8011 | 0.131983 | -383.733748 | -383.727302 | -383.726357 | -383.764139 | 25.337 | CC1=CC2OCC1O2 | CC1=CC2OCC1O2 | true | CC1CC2CCC1C2 | C1=CC2OCC1O2 | 112.128 | 28.37 | 0.6878 | 2 | 0 |
116,556 | 3.88278 | 0.81823 | 0.80219 | 2.5585 | 87.13 | -0.2421 | 0.0349 | 0.2771 | 1,605.0749 | 0.191783 | -404.36788 | -404.357599 | -404.356655 | -404.403907 | 37.66 | CCN=C1CC(C)(C)O1 | CCN=C1CC(C)(C)O1 | true | CCCC1CC(C)(C)C1 | N=C1CCO1 | 127.187 | 37.757 | 1.6037 | 2 | 0 |
106,290 | 3.4257 | 1.2424 | 1.15944 | 1.4783 | 82.85 | -0.2288 | 0.0054 | 0.2342 | 1,193.464 | 0.181043 | -387.061409 | -387.052578 | -387.051634 | -387.09447 | 34.852 | CCC12CC(C)(O1)C=C2 | CCC12C=CC(C)(C1)O2 | false | CCC12CCC(C)(C1)C2 | C1=CC2CC1O2 | 124.183 | 36.269 | 1.884 | 1 | 0 |
125,328 | 5.48887 | 1.33036 | 1.07801 | 6.7498 | 69.65 | -0.2382 | -0.0101 | 0.2281 | 1,050.1732 | 0.103036 | -432.883476 | -432.876699 | -432.875755 | -432.914665 | 25.716 | CC1=CN2C=NN=C2O1 | Cc1cn2cnnc2o1 | false | CC1CC2CCCC2C1 | c1cn2cnnc2o1 | 123.115 | 29.99 | 0.63072 | 4 | 0 |
39,632 | 3.84574 | 1.17959 | 1.12862 | 1.9084 | 74.92 | -0.2386 | 0.0762 | 0.3148 | 1,142.2426 | 0.159593 | -422.930337 | -422.922581 | -422.921637 | -422.963716 | 29.455 | C1OCC1C12CC(C1)O2 | C1OCC1C12CC(C1)O2 | true | C1CC(C23CC(C2)C3)C1 | C1OCC1C12CC(C1)O2 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
22,817 | 2.19273 | 1.53979 | 0.96426 | 0.482 | 83.71 | -0.2392 | 0.0148 | 0.254 | 1,240.8626 | 0.171137 | -403.132994 | -403.124149 | -403.123205 | -403.166406 | 34.114 | CC1CC=CCC1=NO | CC1CC=CCC1=NO | true | CCC1CCCCC1C | N=C1CC=CCC1 | 125.171 | 36.7595 | 1.8027 | 2 | 1 |
46,587 | 2.67498 | 1.80538 | 1.37213 | 2.9345 | 76.31 | -0.2359 | -0.0183 | 0.2176 | 977.9655 | 0.149843 | -401.926776 | -401.919587 | -401.918642 | -401.958213 | 29.03 | O=C1CCC23CCC12N3 | O=C1CCC23CCC12N3 | true | CC1CCC23CCC12C3 | O=C1CCC23CCC12N3 | 123.155 | 32.0727 | 0.2239 | 2 | 1 |
122,933 | 4.94405 | 0.50098 | 0.48292 | 4.0018 | 88.97 | -0.2383 | 0.0336 | 0.2719 | 2,351.3124 | 0.215841 | -405.585906 | -405.574469 | -405.573525 | -405.624149 | 39.488 | CCCCCN(C)C=O | CCCCCN(C)C=O | true | CCCCCC(C)CC | 129.203 | 38.219 | 1.2648 | 1 | 0 | |
18,050 | 3.43428 | 2.02836 | 1.52647 | 1.3015 | 73.7 | -0.2412 | 0.08 | 0.3211 | 892.2934 | 0.180731 | -349.000344 | -348.993568 | -348.992624 | -349.031016 | 27.603 | C1CC2COCCC12 | C1CC2CCC2CO1 | false | C1CCC2CCC2C1 | C1CC2CCC2CO1 | 112.172 | 31.65 | 1.4329 | 1 | 0 |
7,790 | 3.33255 | 1.91967 | 1.28201 | 4.7766 | 66.86 | -0.2415 | 0.0473 | 0.2888 | 948.7163 | 0.143081 | -401.022798 | -401.015173 | -401.014228 | -401.055115 | 28.223 | CC1CCOC(=N)O1 | CC1CCOC(=N)O1 | true | CC1CCCC(C)C1 | N=C1OCCCO1 | 115.132 | 28.8427 | 0.74657 | 3 | 1 |
7,769 | 3.64928 | 1.66629 | 1.22332 | 2.2128 | 72.81 | -0.2443 | 0.0274 | 0.2717 | 1,024.0022 | 0.166367 | -365.092907 | -365.084946 | -365.084002 | -365.124992 | 30.218 | CC1CC(C)N=CO1 | CC1CC(C)OC=N1 | false | CC1CCCC(C)C1 | C1=NCCCO1 | 113.16 | 33.118 | 1.212 | 2 | 0 |
133,797 | 2.87684 | 0.85625 | 0.77258 | 0.9789 | 64.74 | -0.2564 | 0.0791 | 0.3355 | 1,519.3915 | 0.155011 | -550.726104 | -550.716029 | -550.715084 | -550.761861 | 36.09 | CCCC(N)C(F)(F)F | CCCC(N)C(F)(F)F | true | CCCC(C)C(C)(C)C | 141.136 | 28.9384 | 1.6761 | 1 | 1 | |
27,305 | 3.25535 | 1.40104 | 0.98538 | 5.8227 | 70.75 | -0.2327 | -0.0171 | 0.2156 | 1,130.0427 | 0.114154 | -454.027953 | -454.020059 | -454.019114 | -454.060364 | 29.697 | CC1=CNC(O)=NC1=O | Cc1c[nH]c(O)nc1=O | false | CC1CCC(C)C(C)C1 | O=c1cc[nH]cn1 | 126.115 | 31.2595 | -0.21608 | 3 | 2 |
66,563 | 2.3843 | 2.21915 | 1.60514 | 0.9557 | 74.14 | -0.2119 | 0.0656 | 0.2776 | 904.0312 | 0.147849 | -401.853818 | -401.846481 | -401.845536 | -401.885008 | 29.997 | CC12C3C1N1CC2(O)C31 | CC12C3C4N(CC41O)C32 | false | CC12CC3C1C1C3C12C | C1C2C3C4C2N1C34 | 123.155 | 30.8288 | -0.5664 | 2 | 1 |
5,883 | 3.78014 | 0.89026 | 0.86647 | 0.1425 | 88 | -0.2393 | 0.0629 | 0.3022 | 1,516.2968 | 0.197328 | -313.063538 | -313.052927 | -313.051982 | -313.09943 | 38.19 | CCC#CC(C)(C)C | CCC#CC(C)(C)C | true | CCCCC(C)(C)C | 110.2 | 37.522 | 2.4459 | 0 | 0 | |
88,170 | 2.67068 | 1.30972 | 1.13167 | 1.7077 | 77.97 | -0.2518 | 0.0833 | 0.3351 | 1,199.7777 | 0.181664 | -424.21923 | -424.210057 | -424.209112 | -424.253158 | 34.417 | CC1OC11COCC1C | CC1COCC12OC2C | false | CC1CCCC12CC2C | C1CC2(CO1)CO2 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
4,188 | 4.31492 | 1.44454 | 1.38027 | 1.3157 | 65.45 | -0.2292 | 0.0146 | 0.2438 | 927.0499 | 0.118048 | -399.717353 | -399.709901 | -399.708957 | -399.748974 | 28.249 | ON=C1CC2C(O)C12 | ON=C1CC2C(O)C12 | true | CCC1CC2C(C)C12 | N=C1CC2CC12 | 113.116 | 26.8253 | -0.1728 | 3 | 2 |
37,185 | 3.7943 | 1.66906 | 1.51329 | 2.491 | 74.15 | -0.2264 | 0.0599 | 0.2863 | 908.9141 | 0.150664 | -401.825079 | -401.819017 | -401.818073 | -401.855025 | 26.905 | C1OC23CC(C4NC24)C13 | C1OC23CC(C4NC42)C13 | false | C1CC23CC(C4CC42)C13 | C1OC23CC(C4NC42)C13 | 123.155 | 30.9917 | -0.2545 | 2 | 1 |
69,924 | 3.13463 | 1.78302 | 1.67489 | 0.4549 | 69.88 | -0.2365 | 0.006 | 0.2425 | 886.6504 | 0.136579 | -421.785899 | -421.779075 | -421.77813 | -421.816659 | 28.216 | CC12OC1C1OC2C=C1 | CC12OC1C1C=CC2O1 | false | CC12CC1C1CCC2C1 | C1=CC2OC1C1OC21 | 124.139 | 31.079 | 0.4811 | 2 | 0 |
68,197 | 3.81288 | 1.1922 | 1.12704 | 3.2469 | 75.76 | -0.265 | 0.0298 | 0.2948 | 1,129.693 | 0.148589 | -401.955236 | -401.947397 | -401.946453 | -401.987449 | 30.585 | CC12CC(O1)C(C2)C#N | CC12CC(C#N)C(C1)O2 | false | CCC1CC2(C)CC1C2 | C1CC2CC1O2 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
89,227 | 3.0262 | 1.61136 | 1.27293 | 1.2571 | 81.93 | -0.2034 | 0.0849 | 0.2883 | 1,071.6108 | 0.18385 | -383.222233 | -383.214238 | -383.213294 | -383.254088 | 32.281 | CN1CC2(C)C3C1CN23 | CN1CC2(C)C3C1CN32 | false | CC1CC2(C)C3CC1C32 | C1NC2CN3C1C23 | 124.187 | 35.317 | -0.2431 | 2 | 0 |
60,448 | 3.78622 | 0.59104 | 0.57721 | 0.7613 | 94.28 | -0.2494 | 0.0853 | 0.3347 | 2,157.1436 | 0.248793 | -390.705202 | -390.693026 | -390.692081 | -390.743558 | 43.611 | CC(C)COCC(C)C | CC(C)COCC(C)C | true | CC(C)CCCC(C)C | 130.231 | 40.495 | 2.315 | 1 | 0 | |
82,456 | 2.4315 | 1.77574 | 1.38811 | 2.262 | 71.47 | -0.2166 | 0.0487 | 0.2653 | 993.9213 | 0.146627 | -438.995691 | -438.987458 | -438.986513 | -439.027812 | 32.653 | CC1N2CC3(O)C2C13O | CC1N2CC3(O)C2C13O | true | CC1C2CC3(C)C2C13C | C1C2C3CN1C23 | 127.143 | 29.8556 | -1.4515 | 3 | 2 |
79,415 | 3.1014 | 1.52705 | 1.23825 | 3.3092 | 79.54 | -0.2373 | 0.0176 | 0.2549 | 1,051.2728 | 0.148265 | -401.850364 | -401.842726 | -401.841781 | -401.882498 | 29.525 | CN1C2C3CC2(C3)C1=O | CN1C(=O)C23CC(C2)C13 | false | CC1C(C)C23CC(C2)C13 | O=C1NC2C3CC12C3 | 123.155 | 31.715 | 0.237 | 1 | 0 |
5,301 | 4.25655 | 1.46925 | 1.20926 | 1.8453 | 77.98 | -0.1937 | 0.0489 | 0.2426 | 1,050.0784 | 0.16663 | -327.973794 | -327.965596 | -327.964652 | -328.006682 | 31.092 | CC(C)C1=CC=CN1 | CC(C)c1ccc[nH]1 | false | CC(C)C1CCCC1 | c1cc[nH]c1 | 109.172 | 34.8817 | 2.1381 | 0 | 1 |
19,558 | 3.9497 | 1.82024 | 1.70686 | 1.9121 | 67.45 | -0.2308 | 0.0721 | 0.3029 | 834.0012 | 0.143733 | -363.77743 | -363.770557 | -363.769613 | -363.808672 | 26.636 | OCC12C3CN1CC23 | OCC12C3CN1CC32 | false | CCC12C3CC1C2C3 | C1C2C3CN1C23 | 111.144 | 28.3698 | -0.7073 | 2 | 1 |
102,977 | 3.5106 | 0.73577 | 0.65456 | 2.6039 | 66.97 | -0.2698 | -0.0501 | 0.2197 | 1,645.3618 | 0.132977 | -496.118197 | -496.108352 | -496.107408 | -496.154824 | 33.168 | OCC(COC=O)C=O | O=COCC(C=O)CO | false | CCCCC(CC)CC | 132.115 | 28.6558 | -1.0332 | 4 | 1 | |
110,262 | 2.03694 | 1.59841 | 1.03831 | 2.4793 | 76.54 | -0.2166 | 0.0659 | 0.2824 | 1,204.6754 | 0.16987 | -440.196549 | -440.187677 | -440.186733 | -440.230028 | 34.421 | CCN1C2C(O)C1C2O | CCN1C2C(O)C1C2O | true | CCC1C2C(C)C1C2C | C1C2CC1N2 | 129.159 | 31.9696 | -1.2055 | 3 | 2 |
121,393 | 3.86354 | 0.77778 | 0.6835 | 1.2834 | 89.63 | -0.2412 | 0.0865 | 0.3277 | 1,753.1486 | 0.230514 | -389.51257 | -389.50288 | -389.501936 | -389.547485 | 36.807 | CCCC1CCCOC1 | CCCC1CCCOC1 | true | CCCC1CCCCC1 | C1CCOCC1 | 128.215 | 38.451 | 2.2131 | 1 | 0 |
74,400 | 2.71196 | 1.54106 | 1.17245 | 1.668 | 84.02 | -0.2193 | 0.0144 | 0.2337 | 1,151.1838 | 0.180266 | -387.070311 | -387.061154 | -387.060209 | -387.103302 | 35.869 | CC1=CC2(C)CC1(C)O2 | CC1=CC2(C)CC1(C)O2 | true | CC1CC2(C)CC1(C)C2 | C1=CC2CC1O2 | 124.183 | 36.269 | 1.884 | 1 | 0 |
38,679 | 2.65123 | 1.85915 | 1.4596 | 2.1463 | 77.61 | -0.2125 | 0.0822 | 0.2947 | 971.2691 | 0.17419 | -403.101124 | -403.094038 | -403.093094 | -403.132228 | 29.321 | C1C2CC3CC(CN12)O3 | C1C2CC3CN3CC1O2 | false | C1C2CC1CC1CC1C2 | C1C2CC3CN3CC1O2 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
44,260 | 3.00833 | 1.57383 | 1.20691 | 2.9926 | 65.31 | -0.2561 | -0.0425 | 0.2136 | 993.6307 | 0.114204 | -453.981896 | -453.97442 | -453.973476 | -454.014755 | 27.311 | O=C1CN2C1CNC2=O | O=C1CN2C(=O)NCC12 | false | CC1CC2C(C)CCC12 | O=C1CN2C(=O)NCC12 | 126.115 | 28.8997 | -1.0371 | 2 | 1 |
45,101 | 2.88199 | 1.77695 | 1.30259 | 2.6745 | 68.47 | -0.2374 | -0.0381 | 0.1993 | 954.4916 | 0.125463 | -437.852582 | -437.845644 | -437.8447 | -437.884005 | 27.269 | O=C1CN2CC2C2OC12 | O=C1CN2CC2C2OC12 | true | CC1CC2CC2C2CC12 | O=C1CN2CC2C2OC12 | 125.127 | 29.029 | -0.9793 | 3 | 0 |
124,371 | 5.10794 | 0.99385 | 0.83632 | 4.5008 | 65.87 | -0.2659 | -0.0461 | 0.2198 | 1,287.1407 | 0.100528 | -469.999861 | -469.991736 | -469.990792 | -470.034111 | 28.249 | CC(=O)NC1=NON=C1 | CC(=O)Nc1cnon1 | false | CC(C)CC1CCCC1 | c1cnon1 | 127.103 | 28.6017 | 0.028 | 4 | 1 |
106,066 | 2.43222 | 1.61291 | 1.33978 | 1.927 | 78.44 | -0.2225 | 0.066 | 0.2886 | 1,070.6236 | 0.170373 | -403.087798 | -403.079071 | -403.078127 | -403.121143 | 33.397 | CCC12C3CC1(O)CN23 | CCC12C3CC1(O)CN32 | false | CCC12C3CC1(C)CC32 | C1C2CN3C1C23 | 125.171 | 33.0828 | -0.0322 | 2 | 1 |
78,272 | 2.28402 | 1.65356 | 1.23032 | 0.9059 | 76.01 | -0.2052 | 0.067 | 0.2722 | 1,081.3723 | 0.157141 | -422.926291 | -422.91729 | -422.916346 | -422.95961 | 34.691 | CC1C2C3C(O)C3C12O | CC1C2C3C(O)C3C12O | true | CC1C2C1C1(C)C(C)C21 | C1C2C1C1CC21 | 126.155 | 30.5906 | -0.3961 | 2 | 2 |
121,000 | 4.13387 | 0.96454 | 0.87201 | 2.4453 | 76.32 | -0.2089 | 0.0699 | 0.2788 | 1,363.6093 | 0.17065 | -440.217232 | -440.208448 | -440.207503 | -440.251276 | 32.491 | OCCN1CC2OCC12 | OCCN1CC2OCC21 | false | CCCC1CC2CCC12 | C1OC2CNC12 | 129.159 | 32.1868 | -0.9383 | 3 | 1 |
28,972 | 2.95865 | 1.55421 | 1.02538 | 1.9265 | 76.69 | -0.2727 | -0.0754 | 0.1973 | 1,075.8713 | 0.102644 | -395.805832 | -395.798106 | -395.797162 | -395.838993 | 27.342 | CC1=NC=NC=C1C#N | Cc1ncncc1C#N | false | CCC1CCCCC1C | c1cncnc1 | 119.127 | 31.484 | 0.6567 | 3 | 0 |
53,877 | 4.1474 | 0.842 | 0.74951 | 1.586 | 63.8 | -0.2652 | -0.0839 | 0.1813 | 1,464.8878 | 0.107803 | -494.944292 | -494.934488 | -494.933544 | -494.981128 | 32.293 | CC(=O)C(=O)OCC=O | CC(=O)C(=O)OCC=O | true | CCCCC(C)C(C)C | 130.099 | 27.704 | -0.6825 | 4 | 0 | |
7,797 | 3.10834 | 1.92869 | 1.26682 | 3.9519 | 64.75 | -0.2273 | 0.0134 | 0.2407 | 953.9498 | 0.143464 | -401.033716 | -401.026082 | -401.025138 | -401.06585 | 28.392 | CC1CNCC(=O)O1 | CC1CNCC(=O)O1 | true | CC1CCCC(C)C1 | O=C1CNCCO1 | 115.132 | 28.4237 | -0.4787 | 3 | 1 |
117,539 | 2.16786 | 0.99461 | 0.71688 | 4.7684 | 83.28 | -0.2827 | 0.0412 | 0.3239 | 1,629.6063 | 0.191813 | -404.373319 | -404.362173 | -404.361229 | -404.410085 | 39.535 | CCCC(C#N)C(C)O | CCCC(C#N)C(C)O | true | CCCC(CC)C(C)C | 127.187 | 35.6918 | 1.30708 | 2 | 1 | |
36,520 | 3.98895 | 0.9711 | 0.82768 | 1.8414 | 77.37 | -0.2586 | 0.0525 | 0.3112 | 1,379.4331 | 0.159387 | -422.995777 | -422.987223 | -422.986279 | -423.029267 | 32.498 | C#CCC1CCOCO1 | C#CCC1CCOCO1 | true | CCCC1CCCCC1 | C1COCOC1 | 126.155 | 33.759 | 0.7727 | 2 | 0 |
71,524 | 2.51691 | 1.59249 | 1.45604 | 4.6093 | 77.9 | -0.2531 | 0.0016 | 0.2547 | 996.0342 | 0.136125 | -380.792863 | -380.785171 | -380.784227 | -380.824832 | 29.818 | CC12CN3C1CC23C#N | CC12CN3C1CC32C#N | false | CCC12CC3C1CC32C | C1C2C3CN2C13 | 120.155 | 31.562 | 0.35658 | 2 | 0 |
79,196 | 2.34592 | 1.94186 | 1.39998 | 2.1113 | 74.3 | -0.2375 | 0.0707 | 0.3082 | 986.3063 | 0.160015 | -422.963936 | -422.956251 | -422.955307 | -422.99554 | 31.226 | CC12C(O)C1C1CC2O1 | CC12C3CC(O3)C1C2O | false | CC1C2C3CC(C3)C12C | C1C2OC1C1CC21 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
800 | 3.95026 | 1.85752 | 1.43164 | 0.5991 | 67.04 | -0.2393 | 0.0188 | 0.2581 | 904.2528 | 0.157266 | -326.951067 | -326.942156 | -326.941212 | -326.984134 | 31.926 | CC(C)C(C)=NO | CC(=NO)C(C)C | false | CCC(C)C(C)C | 101.149 | 29.7335 | 1.4925 | 2 | 1 | |
114,867 | 2.73259 | 1.35876 | 1.25944 | 0.9306 | 77.4 | -0.2483 | 0.0814 | 0.3297 | 1,136.581 | 0.183653 | -424.220927 | -424.212588 | -424.211644 | -424.25398 | 32.101 | CCC1CC2OCC2O1 | CCC1CC2OCC2O1 | true | CCC1CC2CCC2C1 | C1CC2OCC2O1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
28,693 | 3.41518 | 1.06508 | 0.84117 | 0.752 | 77.58 | -0.1802 | 0.0473 | 0.2276 | 1,317.3125 | 0.12368 | -400.747792 | -400.739046 | -400.738102 | -400.781668 | 32.722 | OC1=CC=C(CC#C)N1 | C#CCc1ccc(O)[nH]1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 121.139 | 34.9945 | 0.896 | 1 | 2 |
26,192 | 4.16934 | 0.92593 | 0.89486 | 1.9386 | 75.85 | -0.1955 | 0.0213 | 0.2168 | 1,367.4116 | 0.14735 | -439.106905 | -439.097674 | -439.09673 | -439.141109 | 34.389 | CC(O)C1=CC(N)=CO1 | CC(O)c1cc(N)co1 | false | CC1CCC(C(C)C)C1 | c1ccoc1 | 127.143 | 33.7542 | 0.9151 | 3 | 2 |
32,264 | 2.69771 | 1.65124 | 1.03093 | 0.4965 | 72.96 | -0.2233 | -0.0311 | 0.1923 | 1,095.1801 | 0.114176 | -454.00044 | -453.992783 | -453.991839 | -454.03274 | 28.465 | COC1=NC=CN=C1O | COc1nccnc1O | false | CCC1CCCCC1C | c1cnccn1 | 126.115 | 30.2488 | 0.1908 | 4 | 1 |
36,398 | 5.24374 | 0.8311 | 0.77277 | 2.3477 | 79.32 | -0.2242 | 0.0371 | 0.2614 | 1,463.6735 | 0.14532 | -401.853105 | -401.844329 | -401.843385 | -401.887066 | 32.643 | C#CCN1CC2(CO2)C1 | C#CCN1CC2(CO2)C1 | true | CCCC1CC2(CC2)C1 | C1NCC12CO2 | 123.155 | 33.956 | -0.2958 | 2 | 0 |
16,414 | 3.50539 | 2.21091 | 1.80341 | 1.6386 | 71.54 | -0.2337 | 0.0055 | 0.2392 | 809.5833 | 0.155768 | -347.791951 | -347.7853 | -347.784356 | -347.822325 | 27.05 | CC1C=CC2CC1O2 | CC1C=CC2CC1O2 | true | CC1CCC2CC1C2 | C1=CC2CC(C1)O2 | 110.156 | 31.582 | 1.3498 | 1 | 0 |
122,051 | 3.11427 | 0.71263 | 0.60331 | 4.4157 | 77.91 | -0.2466 | -0.0443 | 0.2023 | 1,845.5309 | 0.166674 | -440.285805 | -440.274814 | -440.27387 | -440.324103 | 36.715 | CCCNC(C=O)C=O | CCCNC(C=O)C=O | true | CCCCC(CC)CC | 129.159 | 34.2097 | -0.2476 | 3 | 1 | |
28,114 | 5.28113 | 1.30185 | 1.05124 | 4.0337 | 75.55 | -0.194 | 0.0076 | 0.2016 | 1,088.1774 | 0.115187 | -416.85498 | -416.847768 | -416.846824 | -416.886879 | 27.322 | CC1=NC2=C(N1)C=CO2 | Cc1nc2occc2[nH]1 | false | CC1CC2CCCC2C1 | c1nc2occc2[nH]1 | 122.127 | 33.0967 | 1.46432 | 2 | 1 |
27,179 | 3.09678 | 1.39849 | 1.02401 | 1.8429 | 72.19 | -0.2001 | 0.0196 | 0.2196 | 1,120.6191 | 0.127083 | -434.07508 | -434.067291 | -434.066347 | -434.108108 | 29.311 | OC1=C(NC=N1)C1CN1 | Oc1nc[nH]c1C1CN1 | false | CC1CCCC1C1CC1 | c1ncc(C2CN2)[nH]1 | 125.131 | 30.9962 | -0.2404 | 3 | 3 |
93,633 | 1.88881 | 1.61009 | 1.32742 | 4.7168 | 80.8 | -0.2459 | 0.0218 | 0.2677 | 1,129.3495 | 0.184277 | -383.290225 | -383.281008 | -383.280064 | -383.324243 | 34.775 | CC1CNC(C#N)C1C | CC1CNC(C#N)C1C | true | CCC1CCC(C)C1C | C1CCNC1 | 124.187 | 35.7317 | 0.75398 | 2 | 1 |
114,053 | 2.596 | 1.18639 | 0.99744 | 2.9931 | 83.22 | -0.2147 | 0.0728 | 0.2875 | 1,307.4291 | 0.192906 | -404.310755 | -404.300895 | -404.299951 | -404.34501 | 37.311 | CC12CC(CO)C1(C)N2 | CC12CC(CO)C1(C)N2 | true | CCC1CC2(C)CC12C | C1CC2NC12 | 127.187 | 35.1385 | 0.1192 | 2 | 2 |
118,696 | 2.24314 | 1.05219 | 0.98356 | 1.8757 | 83.32 | -0.2331 | 0.0777 | 0.3108 | 1,424.5835 | 0.202712 | -425.403878 | -425.392797 | -425.391852 | -425.440023 | 40.068 | COCC1(O)C(C)C1C | COCC1(O)C(C)C1C | true | CCCC1(C)C(C)C1C | C1CC1 | 130.187 | 35.1538 | 0.6497 | 2 | 1 |
75,687 | 2.96991 | 1.27075 | 1.08144 | 1.1479 | 68.01 | -0.2487 | -0.0575 | 0.1912 | 1,105.189 | 0.110371 | -457.754075 | -457.745673 | -457.744729 | -457.787437 | 30.274 | OC1C(=O)C2CC12C=O | O=CC12CC1C(=O)C2O | false | CCC12CC1C(C)C2C | O=C1CC2CC12 | 126.111 | 27.6178 | -0.8648 | 3 | 1 |
20,236 | 4.32085 | 2.72059 | 2.37263 | 1.6357 | 61.9 | -0.2359 | 0.0795 | 0.3154 | 635.141 | 0.122172 | -362.593858 | -362.588798 | -362.587854 | -362.622718 | 21.368 | C1OC2C3C4C2C1N34 | C1OC2C3C1N1C2C31 | false | C1CC2C3C1C1C2C31 | C1OC2C3C1N1C2C31 | 109.128 | 26.433 | -0.55 | 2 | 0 |
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