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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
127,228 | 3.1015 | 1.42693 | 0.98933 | 7.0162 | 77.67 | -0.2281 | -0.0549 | 0.1732 | 1,159.7865 | 0.123723 | -434.068629 | -434.060103 | -434.059159 | -434.102142 | 30.557 | CN1C=C(C)C(=O)N=N1 | Cc1cn(C)nnc1=O | false | CC1CCC(C)C(C)C1 | O=c1cc[nH]nn1 | 125.131 | 32.01 | -0.51628 | 4 | 0 |
93,308 | 2.12386 | 1.92608 | 1.25344 | 4.992 | 68.56 | -0.265 | 0.0122 | 0.2772 | 1,021.6969 | 0.136405 | -458.992457 | -458.984411 | -458.983467 | -459.02527 | 30.389 | OC1COC(=O)C11CC1 | O=C1OCC(O)C12CC2 | false | CC1CCC(C)C12CC2 | O=C1OCCC12CC2 | 128.127 | 28.6328 | -0.3157 | 3 | 1 |
133,463 | 3.49797 | 1.17707 | 1.04033 | 4.3244 | 56.48 | -0.2289 | 0.0242 | 0.2531 | 1,087.631 | 0.087572 | -547.155236 | -547.147838 | -547.146894 | -547.188855 | 27.25 | FC(F)(F)C1=CNC=C1 | FC(F)(F)c1cc[nH]c1 | false | CC(C)(C)C1CCCC1 | c1cc[nH]c1 | 135.088 | 25.7947 | 2.0335 | 0 | 1 |
33,700 | 3.16196 | 1.79457 | 1.30424 | 1.8768 | 75.63 | -0.2379 | -0.016 | 0.2219 | 939.1827 | 0.111501 | -383.37143 | -383.364579 | -383.363635 | -383.402371 | 28.161 | C#CC12C=CC3C1OC23 | C#CC12C=CC3C1OC32 | false | CCC12CCC3C1CC32 | C1=CC2C3OC2C13 | 118.135 | 32.557 | 0.573 | 1 | 0 |
37,024 | 2.69295 | 1.73043 | 1.46194 | 0.4711 | 87.01 | -0.2212 | 0.0214 | 0.2427 | 1,013.0425 | 0.185492 | -349.940891 | -349.933475 | -349.93253 | -349.97236 | 30.91 | C1C23CCC12C=CCC3 | C1=CC23CCC2(CC1)C3 | false | C1CCC23CCC2(C1)C3 | C1=CC23CCC2(CC1)C3 | 120.195 | 37.091 | 2.5067 | 0 | 0 |
9,335 | 3.40343 | 1.19007 | 0.91155 | 2.8607 | 60.45 | -0.2494 | -0.0737 | 0.1757 | 1,201.9121 | 0.117543 | -436.965395 | -436.956693 | -436.955749 | -436.999862 | 29.584 | OCCNC(=O)C=O | O=CC(=O)NCCO | false | CCCCC(C)CC | 117.104 | 26.1595 | -1.7062 | 3 | 2 | |
45,146 | 2.81315 | 1.54623 | 1.17638 | 4.2598 | 76.63 | -0.2303 | -0.0179 | 0.2124 | 1,070.0758 | 0.147868 | -401.909221 | -401.901556 | -401.900612 | -401.941879 | 29.923 | O=C1CC2CC3(CN3)C12 | O=C1CC2CC3(CN3)C12 | true | CC1CC2CC3(CC3)C12 | O=C1CC2CC3(CN3)C12 | 123.155 | 31.9547 | -0.0627 | 2 | 1 |
83,892 | 2.42297 | 1.52337 | 1.21606 | 1.8181 | 82.78 | -0.2287 | 0.0383 | 0.267 | 1,114.5874 | 0.158391 | -385.846765 | -385.838038 | -385.837093 | -385.879908 | 33.395 | CC1C2CCOC12C#C | C#CC12OCCC1C2C | false | CCC12CCCC1C2C | C1CC2CC2O1 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
90,091 | 2.66132 | 1.43166 | 1.25954 | 0.3458 | 91.63 | -0.2275 | 0.0794 | 0.3069 | 1,163.1382 | 0.206266 | -351.038453 | -351.029948 | -351.029004 | -351.070919 | 34.591 | CC1CC23CC(C2C)C13 | CC1CC23CC(C2C)C13 | true | CC1CC23CC(C2C)C13 | C1CC23CC(C2)C13 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
104,302 | 2.67865 | 1.2471 | 1.17088 | 0.1341 | 91.26 | -0.2596 | 0.0814 | 0.341 | 1,257.5342 | 0.230236 | -352.369329 | -352.360068 | -352.359123 | -352.402612 | 37.309 | CCC1(C)CCC2CC12 | CCC1(C)CCC2CC21 | false | CCC1(C)CCC2CC21 | C1CC2CC2C1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
55,309 | 2.59587 | 1.51275 | 1.09646 | 3.488 | 64.81 | -0.2446 | 0.0223 | 0.2669 | 1,084.7111 | 0.123356 | -475.008054 | -474.999651 | -474.998706 | -475.041598 | 30.826 | NC(=O)C1OCC11CO1 | NC(=O)C1OCC12CO2 | false | CC(C)C1CCC12CC2 | C1OCC12CO2 | 129.115 | 27.6174 | -1.3605 | 3 | 1 |
90,068 | 2.53921 | 1.64635 | 1.41829 | 1.9117 | 87.51 | -0.1996 | 0.0573 | 0.2568 | 1,065.1367 | 0.194134 | -367.057201 | -367.048808 | -367.047864 | -367.089376 | 34.309 | CC1CC23CN(C2)C13C | CC1CC23CN(C2)C13C | true | CC1CC23CC(C2)C13C | C1CC23CN(C2)C13 | 123.199 | 36.192 | 1.1005 | 1 | 0 |
62,055 | 4.09671 | 0.65727 | 0.59087 | 1.3414 | 85.55 | -0.261 | 0.0336 | 0.2947 | 1,882.2936 | 0.180177 | -387.038715 | -387.028464 | -387.02752 | -387.074778 | 37.606 | OC(CCC1CC1)C#C | C#CC(O)CCC1CC1 | false | CCC(C)CCC1CC1 | C1CC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
9,020 | 4.5865 | 0.92864 | 0.79839 | 0.8504 | 85.21 | -0.2465 | -0.0175 | 0.229 | 1,371.549 | 0.103661 | -308.178333 | -308.169484 | -308.16854 | -308.211801 | 31.861 | CC(C#C)C#CC#C | C#CC#CC(C)C#C | false | CCCCC(C)CC | 102.136 | 34.606 | 0.8923 | 0 | 0 | |
102,496 | 1.92684 | 1.25298 | 0.95493 | 0.9242 | 92.29 | -0.2424 | 0.0775 | 0.3199 | 1,456.8998 | 0.248378 | -390.696042 | -390.683943 | -390.682999 | -390.732769 | 44.774 | CCC(OC)C(C)(C)C | CCC(OC)C(C)(C)C | true | CCC(CC)C(C)(C)C | 130.231 | 40.543 | 2.4575 | 1 | 0 | |
82,027 | 2.38857 | 1.50868 | 1.35375 | 1.0387 | 68.18 | -0.2544 | -0.0312 | 0.2232 | 1,026.7183 | 0.133133 | -458.927656 | -458.918861 | -458.917917 | -458.961284 | 32.277 | CC1(C=O)C2OC2C1O | CC1(C=O)C(O)C2OC21 | false | CCC1(C)C(C)C2CC21 | C1CC2OC12 | 128.127 | 28.8388 | -0.6665 | 3 | 1 |
33,240 | 5.42385 | 0.73524 | 0.65543 | 0.8735 | 82.85 | -0.1981 | 0.0539 | 0.252 | 1,721.3319 | 0.171181 | -403.177314 | -403.167869 | -403.166924 | -403.213584 | 33.8 | CCOCC1=CNC=C1 | CCOCc1cc[nH]c1 | false | CCCCC1CCCC1 | c1cc[nH]c1 | 125.171 | 36.1227 | 1.5512 | 1 | 1 |
34,949 | 3.57066 | 1.57773 | 1.36654 | 4.9805 | 75.58 | -0.2494 | 0.0209 | 0.2703 | 952.9894 | 0.139299 | -380.82032 | -380.813869 | -380.812925 | -380.851042 | 26.556 | N#CC1C2CC3C2CN13 | N#CC1C2CC3C2CN13 | true | CCC1C2CC3C1CC23 | C1C2CN3CC2C13 | 120.155 | 31.492 | 0.21248 | 2 | 0 |
24,924 | 5.27964 | 1.38568 | 1.10104 | 4.9362 | 67.09 | -0.1928 | 0.0103 | 0.2031 | 997.9379 | 0.092892 | -448.947778 | -448.941285 | -448.940341 | -448.978561 | 25.485 | N=C1NC2=C(O1)N=CN2 | N=c1[nH]c2[nH]cnc2o1 | false | CC1CC2CCCC2C1 | N=c1[nH]c2[nH]cnc2o1 | 124.103 | 28.5651 | -0.03653 | 3 | 3 |
39,964 | 4.72106 | 1.01281 | 0.98234 | 1.6931 | 75.86 | -0.2413 | 0.0583 | 0.2996 | 1,259.199 | 0.15831 | -422.974061 | -422.965931 | -422.964987 | -423.007469 | 31.093 | C1OC11CC2(CCO2)C1 | C1CC2(CC3(CO3)C2)O1 | false | C1CC2(C1)CC1(CC1)C2 | C1CC2(CC3(CO3)C2)O1 | 126.155 | 31.217 | 0.7083 | 2 | 0 |
2,123 | 3.75597 | 3.41138 | 1.83622 | 5.1237 | 47.22 | -0.2572 | -0.085 | 0.1722 | 631.3048 | 0.078793 | -380.438011 | -380.432067 | -380.431123 | -380.468406 | 20.617 | O=C1CCOC1=O | O=C1CCOC1=O | true | CC1CCCC1C | O=C1CCOC1=O | 100.073 | 20.583 | -0.4976 | 3 | 0 |
132,001 | 4.69888 | 1.19975 | 0.95573 | 2.0151 | 55.39 | -0.2943 | -0.1317 | 0.1626 | 1,080.8338 | 0.052551 | -541.75257 | -541.745656 | -541.744712 | -541.784979 | 24.157 | N=C1ON=C(O1)N(=O)=O | N=c1onc([N+](=O)[O-])o1 | false | CC1CCC(C(C)C)C1 | N=c1ocno1 | 131.047 | 21.2781 | -0.34473 | 6 | 1 |
95,628 | 2.19284 | 1.54633 | 1.05204 | 3.7294 | 82.26 | -0.2328 | 0.0353 | 0.2681 | 1,220.5459 | 0.196145 | -404.408472 | -404.399263 | -404.398319 | -404.442188 | 35.309 | CC1CCNC(=O)C1C | CC1CCNC(=O)C1C | true | CC1CCCC(C)C1C | O=C1CCCCN1 | 127.187 | 35.9547 | 0.7785 | 1 | 1 |
128,538 | 3.39038 | 1.24495 | 0.92123 | 1.878 | 72.77 | -0.1906 | 0.0393 | 0.2298 | 1,245.8883 | 0.135317 | -455.143255 | -455.133717 | -455.132773 | -455.179275 | 32.803 | COC1=C(O)N(C)N=C1 | COc1cnn(C)c1O | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 128.131 | 31.4248 | 0.1343 | 4 | 1 |
132,346 | 1.96623 | 1.78462 | 0.94642 | 3.7981 | 74.56 | -0.2592 | -0.0423 | 0.2169 | 1,194.4278 | 0.123601 | -442.117229 | -442.108779 | -442.107835 | -442.151339 | 30.023 | CC1=CC(C)=NC(F)=N1 | Cc1cc(C)nc(F)n1 | false | CC1CC(C)CC(C)C1 | c1cncnc1 | 126.134 | 31.464 | 1.23254 | 2 | 0 |
11,028 | 4.30705 | 1.83223 | 1.49782 | 2.3518 | 64.73 | -0.2498 | -0.0095 | 0.2403 | 858.3873 | 0.130193 | -383.726798 | -383.719573 | -383.718629 | -383.757873 | 28.049 | CC12OC1C(O)C=C2 | CC12C=CC(O)C1O2 | false | CC1CCC2(C)CC12 | C1=CC2OC2C1 | 112.128 | 28.4248 | 0.0746 | 2 | 1 |
122,138 | 3.29919 | 0.59912 | 0.53178 | 2.6563 | 86.08 | -0.2475 | 0.0643 | 0.3118 | 2,149.3603 | 0.227614 | -426.628524 | -426.617008 | -426.616063 | -426.666423 | 41.218 | CCCCC(CO)CO | CCCCC(CO)CO | true | CCCCC(CC)CC | 132.203 | 37.1866 | 0.7774 | 2 | 2 | |
52,160 | 4.13409 | 0.77964 | 0.74964 | 2.7875 | 80.58 | -0.2433 | -0.0214 | 0.2219 | 1,559.9721 | 0.170124 | -403.105069 | -403.096223 | -403.095279 | -403.140048 | 32.35 | O=CCCN1C2CCC12 | O=CCCN1C2CCC21 | false | CCCCC1C2CCC12 | C1CC2NC12 | 125.171 | 34.197 | 0.422 | 2 | 0 |
102,144 | 2.51756 | 1.03954 | 0.91393 | 4.9334 | 75.65 | -0.2615 | 0.0112 | 0.2728 | 1,346.656 | 0.158036 | -419.267049 | -419.256538 | -419.255594 | -419.303558 | 36.615 | CCC(CC#N)C(N)=O | CCC(CC#N)C(N)=O | true | CCCC(CC)C(C)C | 126.159 | 33.2054 | 0.41158 | 2 | 1 | |
97,742 | 5.68175 | 0.67559 | 0.65511 | 0.2092 | 94.61 | -0.2354 | 0.0531 | 0.2886 | 1,819.1897 | 0.183014 | -349.883621 | -349.874621 | -349.873677 | -349.921958 | 33.406 | CCC#CC1C2CC1C2 | CCC#CC1C2CC1C2 | true | CCCCC1C2CC1C2 | C1C2CC1C2 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
27,524 | 4.15479 | 0.98459 | 0.84904 | 3.4971 | 84.9 | -0.1946 | 0.0406 | 0.2352 | 1,388.1673 | 0.161114 | -382.085817 | -382.07719 | -382.076245 | -382.119588 | 32.364 | CC1=CC(=CN1)C1CN1 | Cc1cc(C2CN2)c[nH]1 | false | CC1CCC(C2CC2)C1 | c1cc(C2CN2)c[nH]1 | 122.171 | 36.2734 | 0.96742 | 1 | 2 |
5,539 | 3.3477 | 1.91704 | 1.30908 | 1.9312 | 63.59 | -0.1939 | 0.035 | 0.229 | 914.1808 | 0.120732 | -396.005218 | -395.997497 | -395.996552 | -396.037757 | 28.094 | CNC1=C(O)N=CN1 | CNc1[nH]cnc1O | false | CCC1CCCC1C | c1c[nH]cn1 | 113.12 | 29.7992 | 0.157 | 3 | 3 |
70,464 | 3.50639 | 0.99745 | 0.89632 | 1.2561 | 81.14 | -0.2429 | 0.0554 | 0.2983 | 1,336.3417 | 0.157431 | -385.822333 | -385.813282 | -385.812338 | -385.856182 | 34.628 | OC12CC1CC2CC#C | C#CCC1CC2CC12O | false | CCCC1CC2CC12C | C1CC2CC12 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
62,276 | 3.18725 | 1.53376 | 1.31774 | 4.1356 | 78.91 | -0.2698 | 0.0406 | 0.3103 | 1,009.5888 | 0.148509 | -364.778548 | -364.770938 | -364.769994 | -364.810313 | 30.224 | CC1(C#N)C2C3CC1C23 | CC1(C#N)C2CC3C2C31 | false | CCC1(C)C2CC3C2C31 | C1C2CC3C1C23 | 119.167 | 32.297 | 1.41198 | 1 | 0 |
35,617 | 2.32598 | 1.83112 | 1.18866 | 2.9105 | 70.38 | -0.2577 | -0.0086 | 0.2491 | 1,013.3666 | 0.113467 | -416.812607 | -416.805106 | -416.804162 | -416.84517 | 27.976 | N#CC1OC=NC11CC1 | N#CC1OC=NC12CC2 | false | CCC1CCCC12CC2 | C1=NC2(CC2)CO1 | 122.127 | 30.943 | 0.46968 | 3 | 0 |
100,755 | 2.4803 | 1.11265 | 0.8056 | 4.2811 | 71.59 | -0.249 | 0.0386 | 0.2877 | 1,425.2648 | 0.179905 | -498.486909 | -498.476169 | -498.475225 | -498.52265 | 39.647 | CC(O)C(O)C(O)CO | CC(O)C(O)C(O)CO | true | CCC(C)C(C)C(C)C | 136.147 | 30.7802 | -1.9187 | 4 | 4 | |
23,937 | 9.82145 | 0.68344 | 0.63898 | 3.7511 | 85.83 | -0.2612 | -0.0842 | 0.177 | 1,569.8052 | 0.067507 | -414.423927 | -414.416828 | -414.415884 | -414.456381 | 24.804 | N#CC#CC1=CN=CO1 | N#CC#Cc1cnco1 | false | CCCCC1CCCC1 | c1cocn1 | 118.095 | 28.994 | 0.54968 | 3 | 0 |
28,794 | 3.12199 | 1.64314 | 1.10177 | 2.3993 | 75.39 | -0.1713 | 0.0569 | 0.2282 | 1,062.1356 | 0.138957 | -418.028173 | -418.020358 | -418.019414 | -418.06068 | 29.418 | NC1=CC=C2OCCN12 | Nc1ccc2n1CCO2 | false | CC1CCC2CCCC12 | c1cc2n(c1)CCO2 | 124.143 | 34.3394 | 0.4627 | 3 | 1 |
12,074 | 3.57462 | 1.65061 | 1.49333 | 1.8153 | 66.86 | -0.2533 | 0.0611 | 0.3144 | 928.1532 | 0.15205 | -384.899965 | -384.891882 | -384.890937 | -384.932053 | 30.854 | CCC1(O)CC2OC12 | CCC1(O)CC2OC21 | false | CCC1(C)CC2CC21 | C1CC2OC12 | 114.144 | 28.5188 | 0.2986 | 2 | 1 |
13,907 | 3.25589 | 1.32002 | 1.19566 | 3.1503 | 73.98 | -0.2281 | -0.0108 | 0.2173 | 1,121.1225 | 0.16247 | -365.058258 | -365.048725 | -365.047781 | -365.092908 | 33.546 | CC1C(N1C)C(C)=O | CC(=O)C1C(C)N1C | false | CC(C)C1C(C)C1C | C1CN1 | 113.16 | 31.694 | 0.2779 | 2 | 0 |
100,862 | 2.238 | 1.12676 | 0.80746 | 2.1671 | 73.38 | -0.2594 | -0.0609 | 0.1984 | 1,420.9531 | 0.154726 | -460.177542 | -460.166881 | -460.165937 | -460.214588 | 36.542 | CCC(O)C(C=O)C=O | CCC(O)C(C=O)C=O | true | CCC(C)C(CC)CC | 130.143 | 31.9158 | -0.2287 | 3 | 1 | |
97,084 | 3.3372 | 1.09945 | 0.86938 | 3.0033 | 73.65 | -0.2387 | -0.0067 | 0.2321 | 1,294.2442 | 0.125129 | -434.086899 | -434.078216 | -434.077272 | -434.121142 | 30.438 | CN=C1NCC(O1)C#N | CN=C1NCC(C#N)O1 | false | CCC1CCC(CC)C1 | N=C1NCCO1 | 125.131 | 31.8477 | -0.51582 | 3 | 1 |
115,119 | 3.00369 | 1.2424 | 0.91588 | 5.4113 | 78.81 | -0.2369 | -0.0519 | 0.185 | 1,283.1152 | 0.160055 | -419.242337 | -419.233359 | -419.232415 | -419.276381 | 33.225 | CCC1CNC(=N)C1=O | CCC1CNC(=N)C1=O | true | CCC1CCC(C)C1C | N=C1NCCC1=O | 126.159 | 34.5174 | 0.16217 | 2 | 2 |
9,892 | 4.93033 | 0.93321 | 0.87842 | 1.8995 | 69.55 | -0.2502 | -0.022 | 0.2282 | 1,316.1506 | 0.15117 | -384.932924 | -384.924007 | -384.923062 | -384.967263 | 31.977 | OC1(CCC=O)CC1 | O=CCCC1(O)CC1 | false | CCCCC1(C)CC1 | C1CC1 | 114.144 | 29.4818 | 0.4904 | 2 | 1 |
65,517 | 3.01133 | 1.49035 | 1.2524 | 1.6279 | 74.52 | -0.236 | 0.0787 | 0.3147 | 1,064.2069 | 0.1578 | -422.959602 | -422.951366 | -422.950422 | -422.99219 | 31.999 | CC1(OC2CC12)C1CO1 | CC1(C2CO2)OC2CC21 | false | CC1(C2CC2)CC2CC21 | C1OC1C1OC2CC21 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
65,386 | 3.49616 | 0.93247 | 0.89579 | 2.3097 | 76.37 | -0.2381 | -0.0362 | 0.2019 | 1,352.3248 | 0.146274 | -439.048585 | -439.03971 | -439.038766 | -439.082762 | 32.882 | OC1(CC1C1CN1)C=O | O=CC1(O)CC1C1CN1 | false | CCC1(C)CC1C1CC1 | C1CC1C1CN1 | 127.143 | 30.9115 | -1.0919 | 3 | 2 |
13,389 | 5.63806 | 1.14769 | 1.03926 | 2.1748 | 64.89 | -0.2482 | 0.0237 | 0.2719 | 1,139.8806 | 0.142644 | -400.998887 | -400.990842 | -400.989898 | -401.032416 | 27.814 | COCC1CN=CO1 | COCC1CN=CO1 | true | CCCC1CCCC1 | C1=NCCO1 | 115.132 | 30.108 | 0.0599 | 3 | 0 |
71,817 | 3.34266 | 1.64158 | 1.51139 | 1.4066 | 73.68 | -0.2159 | 0.0767 | 0.2926 | 929.037 | 0.149738 | -401.875246 | -401.868535 | -401.867591 | -401.90585 | 28.548 | OC12CC3C4CN4C1C23 | OC12CC3C4CN4C1C32 | false | CC12CC3C4CC4C1C32 | C1C2C3C1C3N1CC21 | 123.155 | 30.8288 | -0.5664 | 2 | 1 |
40,576 | 3.76403 | 1.36135 | 1.31217 | 1.2358 | 81.61 | -0.222 | 0.0968 | 0.3188 | 1,055.6091 | 0.172917 | -365.922412 | -365.915201 | -365.914257 | -365.954143 | 29.461 | C1CN1C1C2C3CC1C23 | C1C2C3C1C(N1CC1)C23 | false | C1CC1C1C2CC3C2C31 | C1C2C3C1C(N1CC1)C23 | 121.183 | 33.938 | 0.5663 | 1 | 0 |
19,762 | 3.2063 | 2.98124 | 2.48393 | 1.3462 | 66.9 | -0.2248 | 0.0152 | 0.24 | 663.2166 | 0.134368 | -346.605677 | -346.600396 | -346.599452 | -346.634588 | 23.065 | C1C2C3OC1C=CC23 | C1=CC2C3CC1OC23 | false | C1CC2C3CC1CC23 | C1=CC2C3CC1OC23 | 108.14 | 29.398 | 0.9597 | 1 | 0 |
120,900 | 5.64771 | 0.65857 | 0.63781 | 2.7006 | 79.83 | -0.258 | 0.0728 | 0.3308 | 1,768.4603 | 0.181219 | -424.188233 | -424.178774 | -424.17783 | -424.223259 | 34.929 | OCCC1CC2(CO2)C1 | OCCC1CC2(CO2)C1 | true | CCCC1CC2(CC2)C1 | C1CC2(C1)CO2 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
30,108 | 3.76068 | 1.07508 | 1.0232 | 2.9884 | 80.29 | -0.2003 | 0.0318 | 0.2321 | 1,233.6707 | 0.148611 | -401.967598 | -401.959406 | -401.958462 | -402.000788 | 31.099 | CC1OC1C1=CC=CN1 | CC1OC1c1ccc[nH]1 | false | CC1CC1C1CCCC1 | c1c[nH]c(C2CO2)c1 | 123.155 | 34.0807 | 1.4745 | 1 | 1 |
53,415 | 4.1486 | 0.93964 | 0.84754 | 1.8211 | 77.59 | -0.2443 | 0.0407 | 0.285 | 1,399.5357 | 0.134788 | -421.776817 | -421.768123 | -421.767179 | -421.812231 | 30.68 | CC#CC1OCC2OC12 | CC#CC1OCC2OC12 | true | CCCC1CCC2CC12 | C1OCC2OC12 | 124.139 | 31.851 | 0.1759 | 2 | 0 |
132,528 | 3.06978 | 1.32005 | 0.93376 | 1.7595 | 80 | -0.241 | -0.0235 | 0.2175 | 1,226.6336 | 0.135226 | -426.04926 | -426.040676 | -426.039732 | -426.083023 | 31.198 | CC1=CN=C(C)C(F)=C1 | Cc1cnc(C)c(F)c1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 125.146 | 33.669 | 1.83754 | 1 | 0 |
113,542 | 2.75437 | 0.99821 | 0.90883 | 0.1267 | 93.8 | -0.2558 | 0.0888 | 0.3445 | 1,491.3634 | 0.228216 | -352.34431 | -352.33418 | -352.333236 | -352.379438 | 38.523 | CCC1CC11CCC1C | CCC1CC12CCC2C | false | CCC1CC12CCC2C | C1CC2(C1)CC2 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
6,802 | 5.93659 | 0.70119 | 0.65575 | 0.7982 | 83.56 | -0.2487 | 0.0879 | 0.3366 | 1,834.1954 | 0.220905 | -351.414863 | -351.404003 | -351.403059 | -351.451352 | 38.13 | CCCOCC(C)C | CCCOCC(C)C | true | CCCCCC(C)C | 116.204 | 35.948 | 2.069 | 1 | 0 | |
82,041 | 2.58445 | 1.45815 | 1.23144 | 0.2307 | 88.97 | -0.2442 | 0.0891 | 0.3332 | 1,161.6671 | 0.206525 | -351.11991 | -351.111359 | -351.110415 | -351.152702 | 34.334 | CC1C2CC2C11CCC1 | CC1C2CC2C12CCC2 | false | CC1C2CC2C12CCC2 | C1CC2(C1)CC1CC12 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
121,069 | 2.71244 | 1.21391 | 1.08284 | 3.2061 | 69.88 | -0.2642 | 0.0284 | 0.2926 | 1,208.8573 | 0.147188 | -476.220893 | -476.212015 | -476.211071 | -476.255431 | 31.407 | COCC1OCC(=N)O1 | COCC1OCC(=N)O1 | true | CCCC1CCC(C)C1 | N=C1COCO1 | 131.131 | 30.4277 | -0.01703 | 4 | 1 |
4,685 | 6.53493 | 1.33041 | 1.11306 | 4.2596 | 69.5 | -0.2437 | -0.0324 | 0.2113 | 998.6408 | 0.097519 | -357.709717 | -357.702586 | -357.701642 | -357.741496 | 25.246 | CC1=NC=C(N1)C#N | Cc1ncc(C#N)[nH]1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 107.116 | 28.0397 | 0.5898 | 2 | 1 |
35,552 | 2.51725 | 1.61021 | 1.45833 | 5.0816 | 74.12 | -0.2557 | 0.0316 | 0.2874 | 989.4888 | 0.1502 | -401.960865 | -401.953376 | -401.952432 | -401.992988 | 28.804 | N#CC1CC2COC2C1 | N#CC1CC2COC2C1 | true | CCC1CC2CCC2C1 | C1CC2COC2C1 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
111,430 | 2.92304 | 1.47851 | 1.18945 | 2.2063 | 81.19 | -0.2186 | 0.0714 | 0.29 | 1,122.7378 | 0.184667 | -383.223364 | -383.215355 | -383.214411 | -383.255836 | 31.995 | CCC1C2NC2C2CN12 | CCC1C2NC2C2CN12 | true | CCC1C2CC2C2CC12 | C1C2NC2C2CN12 | 124.187 | 35.2847 | -0.1968 | 2 | 1 |
41,153 | 2.81124 | 1.86051 | 1.40977 | 1.4865 | 81.14 | -0.2279 | 0.0768 | 0.3048 | 994.2372 | 0.185783 | -387.071897 | -387.06485 | -387.063906 | -387.10289 | 30.003 | C1CC23CC(CCC12)O3 | C1CC2CCC23CC1O3 | false | C1CC2CCC23CC1C3 | C1CC2CCC23CC1O3 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
64,449 | 2.20812 | 1.72608 | 1.25997 | 4.2754 | 75.14 | -0.2368 | 0.0145 | 0.2513 | 1,086.1983 | 0.171304 | -440.321289 | -440.312365 | -440.311421 | -440.354665 | 34.17 | CC1(C)NCCOC1=O | CC1(C)NCCOC1=O | true | CC1CCCCC1(C)C | O=C1CNCCO1 | 129.159 | 33.0407 | -0.0886 | 3 | 1 |
3,277 | 5.16742 | 2.51051 | 2.01118 | 2.8976 | 60.63 | -0.2371 | -0.019 | 0.2181 | 666.417 | 0.125672 | -308.51084 | -308.504739 | -308.503795 | -308.5411 | 23.079 | O=C1CC2CCC12 | O=C1CC2CCC12 | true | CC1CC2CCC12 | O=C1CC2CCC12 | 96.129 | 25.838 | 0.9854 | 1 | 0 |
50,935 | 2.96654 | 0.97281 | 0.81042 | 2.2414 | 72.94 | -0.2563 | -0.0578 | 0.1984 | 1,402.7991 | 0.144787 | -439.062072 | -439.052361 | -439.051417 | -439.0988 | 33.062 | O=CCC(C=O)C1CN1 | O=CCC(C=O)C1CN1 | true | CCCC(CC)C1CC1 | C1CN1 | 127.143 | 32.0257 | -0.6377 | 3 | 1 |
106,496 | 2.47017 | 1.50805 | 1.15135 | 1.5115 | 84.51 | -0.2379 | 0.0859 | 0.3238 | 1,193.1696 | 0.206306 | -388.287526 | -388.278598 | -388.277654 | -388.320763 | 35.248 | CCC12CC(CC1C)O2 | CCC12CC(CC1C)O2 | true | CCC12CC(CC1C)C2 | C1CC2CC1O2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
57,004 | 2.99449 | 1.13604 | 0.85728 | 0.5424 | 89.01 | -0.2372 | 0.0272 | 0.2644 | 1,366.0781 | 0.181956 | -349.938538 | -349.929277 | -349.928333 | -349.972637 | 35.384 | CC(C#C)C1CC=CC1 | C#CC(C)C1CC=CC1 | false | CCC(C)C1CCCC1 | C1=CCCC1 | 120.195 | 39.861 | 2.2219 | 0 | 0 |
47,180 | 2.41986 | 1.75372 | 1.06855 | 4.276 | 71.24 | -0.2542 | -0.062 | 0.1922 | 1,062.5501 | 0.115 | -453.988225 | -453.98076 | -453.979816 | -454.02065 | 28.022 | N=C1NC(=O)C=CCO1 | N=C1NC(=O)C=CCO1 | true | CC1CCCCC(C)C1 | N=C1NC(=O)C=CCO1 | 126.115 | 30.9614 | -0.37623 | 3 | 2 |
17,811 | 3.96373 | 1.41976 | 1.28869 | 2.0497 | 74.71 | -0.2327 | 0.0766 | 0.3094 | 1,045.7106 | 0.176472 | -348.936819 | -348.928805 | -348.927861 | -348.969205 | 30.859 | CC(C)C1C2CC1O2 | CC(C)C1C2CC1O2 | true | CC(C)C1C2CC1C2 | C1C2CC1O2 | 112.172 | 31.606 | 1.4297 | 1 | 0 |
115,313 | 2.96223 | 1.18333 | 0.94115 | 1.1222 | 71.76 | -0.2562 | -0.039 | 0.2172 | 1,279.5279 | 0.158069 | -460.18322 | -460.174049 | -460.173105 | -460.217507 | 33.631 | CCC1OCC(O)C1=O | CCC1OCC(O)C1=O | true | CCC1CCC(C)C1C | O=C1CCOC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
37,395 | 2.81674 | 2.20161 | 1.76547 | 0.9588 | 72.89 | -0.2317 | 0.069 | 0.3007 | 837.9822 | 0.15195 | -401.876236 | -401.870405 | -401.869461 | -401.906011 | 25.893 | C1C2C3NC3C3OC2C13 | C1C2C3NC3C3OC2C13 | true | C1C2C1C1CC3C1CC23 | C1C2C3NC3C3OC2C13 | 123.155 | 30.9697 | -0.2561 | 2 | 1 |
75,524 | 2.14476 | 1.66305 | 0.97932 | 3.0654 | 79.96 | -0.2089 | 0.0206 | 0.2295 | 1,209.2485 | 0.162107 | -419.268729 | -419.260185 | -419.25924 | -419.301941 | 32.569 | CC1=CCCNC(=O)N1 | CC1=CCCNC(=O)N1 | true | CC1CCCCC(C)C1 | O=C1NC=CCCN1 | 126.159 | 34.9084 | 0.5931 | 1 | 2 |
29,886 | 3.25754 | 1.47269 | 1.02232 | 9.4219 | 71.15 | -0.2349 | -0.0243 | 0.2106 | 1,095.9306 | 0.114718 | -450.187849 | -450.179864 | -450.178919 | -450.220673 | 29.428 | CN1C=NC(=O)N=C1N | Cn1cnc(=O)nc1N | false | CC1CCC(C)C(C)C1 | O=c1nc[nH]cn1 | 126.119 | 31.6854 | -1.2425 | 5 | 1 |
32,647 | 2.04961 | 1.7664 | 1.02361 | 1.919 | 89.77 | -0.198 | 0.0017 | 0.1996 | 1,176.2742 | 0.147646 | -364.826042 | -364.817231 | -364.816287 | -364.859821 | 33.126 | CCN1C=CC=C1C#C | C#Cc1cccn1CC | false | CCC1CCCC1CC | c1cc[nH]c1 | 119.167 | 38.041 | 1.4893 | 1 | 0 |
7,366 | 3.65979 | 1.05946 | 0.88578 | 2.8015 | 72.47 | -0.2637 | -0.0252 | 0.2386 | 1,351.3241 | 0.174072 | -386.171632 | -386.161702 | -386.160757 | -386.206916 | 35.006 | CCCC(O)C(C)=O | CCCC(O)C(C)=O | true | CCCC(C)C(C)C | 116.16 | 31.5958 | 0.7364 | 2 | 1 | |
17,218 | 5.56485 | 1.70715 | 1.54128 | 1.8483 | 72.27 | -0.2399 | 0.0229 | 0.2628 | 833.9192 | 0.119569 | -325.433382 | -325.426981 | -325.426037 | -325.463609 | 25.604 | C#CC12CC3CC1N23 | C#CC12CC3CC1N32 | false | CCC12CC3CC1C32 | C1C2CC3C1N23 | 105.14 | 30.213 | 0.2186 | 1 | 0 |
3,600 | 4.98738 | 2.18737 | 1.84251 | 1.8796 | 57.34 | -0.2633 | 0.0778 | 0.3411 | 724.8937 | 0.124043 | -345.608395 | -345.601464 | -345.60052 | -345.6394 | 24.969 | CC1OC1C1CO1 | CC1OC1C1CO1 | true | CC1CC1C1CC1 | C1OC1C1CO1 | 100.117 | 24.075 | 0.1725 | 2 | 0 |
83,145 | 2.05378 | 1.89213 | 1.48692 | 3.5525 | 72.09 | -0.2457 | 0 | 0.2457 | 997.9226 | 0.147472 | -439.102925 | -439.094494 | -439.09355 | -439.135603 | 31.64 | CN1C2COC(=O)C12C | CN1C2COC(=O)C21C | false | CC1CCC2C(C)C12C | O=C1OCC2NC12 | 127.143 | 30.915 | -0.3841 | 3 | 0 |
96,735 | 2.86561 | 1.03557 | 0.79987 | 3.0812 | 69.96 | -0.2563 | -0.0258 | 0.2304 | 1,379.6406 | 0.12126 | -475.011222 | -475.00173 | -475.000786 | -475.047143 | 31.82 | CN=C(OC=O)C1CO1 | CN=C(OC=O)C1CO1 | true | CCCC(CC)C1CC1 | C1CO1 | 129.115 | 30.248 | -0.4135 | 4 | 0 |
63,153 | 2.31363 | 1.65661 | 1.30882 | 2.0123 | 75.24 | -0.2301 | -0.0268 | 0.2034 | 1,057.9438 | 0.157946 | -423.016232 | -423.007426 | -423.006482 | -423.049944 | 33.363 | CC1(O)C2CCC2C1=O | CC1(O)C(=O)C2CCC21 | false | CC1C2CCC2C1(C)C | O=C1CC2CCC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
16,112 | 4.33277 | 1.66702 | 1.45363 | 1.8189 | 74.67 | -0.2331 | 0.0403 | 0.2733 | 905.3857 | 0.143142 | -326.678036 | -326.67091 | -326.669965 | -326.708998 | 28.302 | C#CC12CN1CCC2 | C#CC12CCCN1C2 | false | CCC12CCCC1C2 | C1CC2CN2C1 | 107.156 | 32.371 | 0.4678 | 1 | 0 |
46,094 | 4.79533 | 0.89561 | 0.81726 | 3.4035 | 80.62 | -0.2446 | -0.0308 | 0.2137 | 1,376.0914 | 0.12395 | -400.73924 | -400.730925 | -400.729981 | -400.772904 | 30.732 | N=C1OCC(CC#C)=C1 | C#CCC1=CC(=N)OC1 | false | CCCC1CCC(C)C1 | N=C1C=CCO1 | 121.139 | 35.2117 | 0.94357 | 2 | 1 |
130,952 | 6.30614 | 0.72625 | 0.68911 | 2.462 | 71.95 | -0.2627 | -0.0425 | 0.2202 | 1,557.1185 | 0.124504 | -434.069251 | -434.060867 | -434.059923 | -434.104685 | 28.62 | O=CCCN1C=CN=N1 | O=CCCn1ccnn1 | false | CCCCC1CCCC1 | c1c[nH]nn1 | 125.131 | 30.703 | -0.1329 | 4 | 0 |
93,350 | 2.25965 | 1.73424 | 1.10332 | 3.4441 | 65.31 | -0.2542 | -0.0418 | 0.2125 | 1,062.9671 | 0.124861 | -475.073538 | -475.065418 | -475.064474 | -475.106556 | 29.999 | OC1CNC(=O)C1C=O | O=CC1C(=O)NCC1O | false | CCC1C(C)CCC1C | O=C1CCCN1 | 129.115 | 28.5705 | -1.7078 | 3 | 2 |
124,121 | 3.70968 | 0.95241 | 0.76187 | 4.0254 | 81.64 | -0.2035 | 0.0064 | 0.2099 | 1,439.9361 | 0.11229 | -416.78967 | -416.780803 | -416.779859 | -416.824707 | 31.361 | CC#CC1=C(N)ON=C1 | CC#Cc1cnoc1N | false | CCCC1CCCC1C | c1cnoc1 | 122.127 | 33.4674 | 0.6282 | 3 | 1 |
23,148 | 2.05891 | 1.07575 | 0.75052 | 1.2217 | 79.28 | -0.245 | 0.0013 | 0.2462 | 1,546.2754 | 0.168344 | -440.22441 | -440.214318 | -440.213374 | -440.26026 | 36.112 | CCCC(=NO)C1CO1 | CCCC(=NO)C1CO1 | true | CCCC(CC)C1CC1 | C1CO1 | 129.159 | 33.8695 | 1.0155 | 3 | 1 |
52,700 | 3.3185 | 0.75505 | 0.67231 | 2.5928 | 78.6 | -0.2493 | 0.0388 | 0.288 | 1,710.9633 | 0.144757 | -439.112067 | -439.101249 | -439.100305 | -439.150431 | 36.891 | CC#CC(C)OC(N)=O | CC#CC(C)OC(N)=O | true | CCCC(C)CC(C)C | 127.143 | 33.5804 | 0.4935 | 2 | 1 | |
7,400 | 3.46291 | 1.5234 | 1.25019 | 1.685 | 59.27 | -0.2403 | -0.0977 | 0.1426 | 992.0609 | 0.102075 | -419.716513 | -419.707206 | -419.706262 | -419.75184 | 30.445 | CC(=O)C(=O)C(C)=O | CC(=O)C(=O)C(C)=O | true | CC(C)C(C)C(C)C | 114.1 | 26.369 | -0.2665 | 3 | 0 | |
95,443 | 2.58425 | 1.41554 | 0.95249 | 3.156 | 75.52 | -0.2385 | -0.0264 | 0.2122 | 1,207.5535 | 0.148968 | -439.138128 | -439.12956 | -439.128616 | -439.171525 | 32.608 | NC(=O)C1=CCCC1O | NC(=O)C1=CCCC1O | true | CC(C)C1CCCC1C | C1=CCCC1 | 127.143 | 32.5182 | -0.4472 | 2 | 2 |
94,853 | 3.84744 | 1.13057 | 1.05856 | 1.0598 | 78.66 | -0.246 | 0.0824 | 0.3284 | 1,243.3874 | 0.182595 | -424.228693 | -424.219981 | -424.219037 | -424.26283 | 32.926 | CC1OCC2(CCC2)O1 | CC1OCC2(CCC2)O1 | true | CC1CCC2(CCC2)C1 | C1CC2(C1)COCO2 | 128.171 | 33.081 | 1.3019 | 2 | 0 |
47,643 | 2.4404 | 1.83425 | 1.19739 | 3.2792 | 78.91 | -0.2443 | -0.0646 | 0.1796 | 1,028.9866 | 0.137612 | -421.857771 | -421.850211 | -421.849267 | -421.889845 | 29.169 | O=C1OCCC=CC=C1 | O=C1C=CC=CCCO1 | false | CC1CCCCCCC1 | O=C1C=CC=CCCO1 | 124.139 | 33.856 | 1.0457 | 2 | 0 |
4,355 | 3.90327 | 1.8076 | 1.24494 | 2.4831 | 70.72 | -0.245 | -0.0035 | 0.2415 | 934.3081 | 0.120366 | -362.734746 | -362.727638 | -362.726693 | -362.766425 | 26.666 | CC1=NC=CC(O)=C1 | Cc1cc(O)ccn1 | false | CC1CCCC(C)C1 | c1ccncc1 | 109.128 | 30.6388 | 1.09562 | 2 | 1 |
42,160 | 4.06876 | 1.00371 | 0.85037 | 1.691 | 67.35 | -0.2593 | -0.1131 | 0.1462 | 1,278.4769 | 0.08552 | -456.511688 | -456.502898 | -456.501953 | -456.546669 | 29.991 | O=C(C#C)C(=O)C1CO1 | C#CC(=O)C(=O)C1CO1 | false | CCC(C)C(C)C1CC1 | C1CO1 | 124.095 | 28.587 | -0.8434 | 3 | 0 |
9,761 | 3.88414 | 1.5205 | 1.42211 | 2.2027 | 69.15 | -0.2391 | 0.0264 | 0.2654 | 954.1057 | 0.153757 | -384.946468 | -384.93832 | -384.937376 | -384.978981 | 30.83 | OCC1(O)CCC=C1 | OCC1(O)C=CCC1 | false | CCC1(C)CCCC1 | C1=CCCC1 | 114.144 | 30.4096 | 0.0598 | 2 | 2 |
48,011 | 5.81591 | 0.66068 | 0.61419 | 3.999 | 86.46 | -0.2544 | -0.0574 | 0.1971 | 1,748.513 | 0.135465 | -384.68087 | -384.672016 | -384.671072 | -384.719013 | 30.753 | O=CC#CC1CC=CC1 | O=CC#CC1CC=CC1 | true | CCCCC1CCCC1 | C1=CCCC1 | 120.151 | 35.704 | 1.1549 | 1 | 0 |
17,981 | 4.14047 | 1.77255 | 1.50801 | 2.5777 | 66.78 | -0.2348 | 0.0314 | 0.2661 | 852.3562 | 0.118877 | -362.565691 | -362.558735 | -362.557791 | -362.597018 | 26.476 | C#CC1NC2COC12 | C#CC1NC2COC12 | true | CCC1CC2CCC12 | C1OC2CNC12 | 109.128 | 29.2847 | -0.6412 | 2 | 1 |
23,369 | 1.7853 | 1.49561 | 0.98527 | 1.1665 | 78.8 | -0.2447 | -0.0005 | 0.2443 | 1,289.147 | 0.168137 | -440.224428 | -440.214342 | -440.213398 | -440.259705 | 36.697 | CC(C)C(=NO)C1CO1 | CC(C)C(=NO)C1CO1 | true | CCC(C(C)C)C1CC1 | C1CO1 | 129.159 | 33.7995 | 0.8714 | 3 | 1 |
27,745 | 2.44183 | 1.45904 | 0.91392 | 3.6452 | 71.4 | -0.2019 | -0.0275 | 0.1744 | 1,172.5537 | 0.10247 | -470.071728 | -470.063713 | -470.062769 | -470.104185 | 30.083 | NC1=C(NC(O)=N1)C=O | Nc1nc(O)[nH]c1C=O | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 127.103 | 30.0524 | -0.49 | 4 | 3 |
66,074 | 2.12913 | 1.46139 | 1.15227 | 4.4024 | 73.05 | -0.2537 | -0.0461 | 0.2076 | 1,123.6373 | 0.134631 | -418.003106 | -417.993988 | -417.993044 | -418.037586 | 32.437 | CC1(CNC1C=O)C#N | CC1(C#N)CNC1C=O | false | CCC1CCC1(C)CC | C1CNC1 | 124.143 | 31.5747 | -0.31302 | 3 | 1 |
83,345 | 2.21168 | 1.67656 | 1.54587 | 2.6938 | 62.78 | -0.2348 | 0.043 | 0.2777 | 961.4667 | 0.135861 | -496.05928 | -496.051255 | -496.05031 | -496.091187 | 31.862 | OC1C2OCC1(O)C2O | OC1C2OCC1(O)C2O | true | CC1C2CCC1(C)C2C | C1OC2CC1C2 | 132.115 | 26.7034 | -2.1483 | 4 | 3 |
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