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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
76,397 | 2.80017 | 1.24504 | 1.16645 | 11.1229 | 61.96 | -0.2019 | -0.0059 | 0.196 | 1,098.5894 | 0.122607 | -512.122082 | -512.113479 | -512.112534 | -512.15557 | 31.499 | [NH3+]C1C(O)C1(O)C([O-])=O | [NH3+]C1C(O)C1(O)C(=O)[O-] | false | CC(C)C1(C)C(C)C1C | C1CC1 | 133.103 | 22.6397 | -4.5476 | 4 | 3 |
17,282 | 4.64107 | 1.05567 | 0.99273 | 1.3239 | 74.98 | -0.2511 | 0.0814 | 0.3325 | 1,247.56 | 0.176612 | -348.969693 | -348.961119 | -348.960175 | -349.003436 | 32.137 | OC1CC1CC1CC1 | OC1CC1CC1CC1 | true | CC1CC1CC1CC1 | C1CC1CC1CC1 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
126,483 | 2.70006 | 1.51474 | 0.98194 | 0.7284 | 74.84 | -0.2633 | -0.0561 | 0.2072 | 1,161.8185 | 0.124635 | -434.056761 | -434.04865 | -434.047706 | -434.090074 | 29.676 | CCC1=NOC=NC1=N | CCc1nocnc1=N | false | CCC1CCCCC1C | N=c1cnocn1 | 125.131 | 29.5307 | 0.11147 | 4 | 1 |
64,857 | 3.5517 | 0.97321 | 0.87024 | 1.3195 | 81.96 | -0.2555 | 0.0258 | 0.2813 | 1,338.9559 | 0.132637 | -384.606506 | -384.597286 | -384.596342 | -384.640317 | 35.247 | OC1(CC(C1)C#C)C#C | C#CC1CC(O)(C#C)C1 | false | CCC1CC(C)(CC)C1 | C1CCC1 | 120.151 | 35.3398 | 0.3939 | 1 | 1 |
83,256 | 1.8043 | 1.70497 | 1.48774 | 1.2616 | 77.47 | -0.2178 | 0.0709 | 0.2886 | 1,088.7441 | 0.181716 | -424.210377 | -424.20103 | -424.200086 | -424.243972 | 35.525 | CC1C2OCC(C)C12O | CC1COC2C(C)C12O | false | CC1CCC2C(C)C12C | C1CC2CC2O1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
3,247 | 5.84072 | 2.32372 | 2.10228 | 1.6272 | 64.85 | -0.2232 | 0.0845 | 0.3077 | 677.5094 | 0.138058 | -288.57311 | -288.56711 | -288.566166 | -288.602586 | 24.005 | C1CC11CC2NC12 | C1CC12CC1NC12 | false | C1C2CC3(CC3)C12 | C1CC12CC1NC12 | 95.145 | 26.9957 | 0.5107 | 1 | 1 |
110,474 | 4.06601 | 1.28658 | 1.27027 | 1.8442 | 80.47 | -0.2195 | 0.0731 | 0.2927 | 1,092.7495 | 0.17259 | -365.924327 | -365.917001 | -365.916057 | -365.956324 | 29.465 | CCC1C2C3C4C3N2C14 | CCC1C2C3C4C1N2C34 | false | CCC1C2C3C1C1C2C31 | C1C2C3C4C1N2C34 | 121.183 | 33.964 | 0.7072 | 1 | 0 |
76,174 | 2.06342 | 1.44132 | 1.19598 | 4.9697 | 81.24 | -0.2262 | 0.0311 | 0.2573 | 1,173.567 | 0.169847 | -399.324309 | -399.313861 | -399.312917 | -399.35889 | 38.634 | CC1C(C)(N)C1(N)C#N | CC1C(C)(N)C1(N)C#N | true | CCC1(C)C(C)C1(C)C | C1CC1 | 125.175 | 34.2878 | -0.42542 | 3 | 2 |
8,620 | 2.26138 | 2.15261 | 1.45919 | 2.7843 | 53.13 | -0.3312 | -0.1027 | 0.2285 | 841.6035 | 0.057714 | -413.459907 | -413.452146 | -413.451201 | -413.492298 | 26.332 | OC(C=O)(C#N)C#N | N#CC(O)(C#N)C=O | false | CCC(C)(CC)CC | 110.072 | 22.2398 | -1.03644 | 4 | 1 | |
128,954 | 7.47828 | 0.80112 | 0.72687 | 5.9757 | 69.03 | -0.2394 | 0.0105 | 0.2499 | 1,435.4801 | 0.10245 | -432.884392 | -432.876537 | -432.875593 | -432.917837 | 27.869 | N#CCOC1=NNC=C1 | N#CCOc1cc[nH]n1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 123.115 | 29.6957 | 0.31208 | 3 | 1 |
61,023 | 3.58545 | 1.07414 | 0.92414 | 3.6618 | 72.75 | -0.2356 | -0.0326 | 0.203 | 1,259.9904 | 0.147006 | -439.039122 | -439.030697 | -439.029753 | -439.072775 | 31.49 | OC(C=O)C1CC2NC12 | O=CC(O)C1CC2NC21 | false | CCC(C)C1CC2CC21 | C1CC2NC12 | 127.143 | 30.8895 | -1.0935 | 3 | 2 |
6,218 | 3.18323 | 1.65198 | 1.49474 | 2.0301 | 69.99 | -0.2549 | 0.0735 | 0.3284 | 953.3183 | 0.176641 | -386.156035 | -386.147406 | -386.146461 | -386.188908 | 33.347 | CC1(O)CCC(O)C1 | CC1(O)CCC(O)C1 | true | CC1CCC(C)(C)C1 | C1CCCC1 | 116.16 | 30.4816 | 0.2822 | 2 | 2 |
17,703 | 5.15479 | 2.07544 | 2.01579 | 0.2384 | 63.1 | -0.2179 | 0.0709 | 0.2887 | 708.1332 | 0.120361 | -362.554619 | -362.548958 | -362.548014 | -362.583925 | 23.793 | OC12C3C1N1CC3C21 | OC12C3C4CN(C41)C32 | false | CC12C3C4CC3C1C42 | C1C2C3C4C2N1C34 | 109.128 | 26.2118 | -0.9565 | 2 | 1 |
72,774 | 2.7808 | 1.77128 | 1.48951 | 1.7146 | 73.34 | -0.2472 | -0.0111 | 0.2361 | 933.369 | 0.136401 | -421.777712 | -421.770511 | -421.769567 | -421.808907 | 29.26 | OC12CCC1=CC1OC21 | OC12CCC1=CC1OC12 | false | CC12CCC1CC1CC12 | C1=C2CCC2C2OC12 | 124.139 | 30.9278 | 0.2187 | 2 | 1 |
2,173 | 3.29579 | 2.61041 | 1.71473 | 0.1274 | 73.43 | -0.2965 | 0.0785 | 0.375 | 830.2232 | 0.196419 | -275.010289 | -275.002547 | -275.001603 | -275.042396 | 29.683 | CC1CCCC1C | CC1CCCC1C | true | CC1CCCC1C | C1CCCC1 | 98.189 | 32.179 | 2.4425 | 0 | 0 |
89,722 | 2.57936 | 1.41554 | 1.05896 | 1.8273 | 78.14 | -0.2434 | 0.0014 | 0.2448 | 1,172.8427 | 0.158298 | -423.021493 | -423.012655 | -423.011711 | -423.055231 | 33.452 | CC1=CC(O)CC11CO1 | CC1=CC(O)CC12CO2 | false | CC1CC(C)C2(CC2)C1 | C1=CC2(CC1)CO2 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
8,470 | 2.99997 | 2.08381 | 1.57492 | 2.9552 | 67.63 | -0.2173 | 0.0157 | 0.233 | 858.1128 | 0.12966 | -379.882661 | -379.874788 | -379.873844 | -379.91443 | 29.916 | CC12CC1(O)C(=N)N2 | CC12CC1(O)C(=N)N2 | true | CC1CC2(C)CC12C | N=C1NC2CC12 | 112.132 | 28.8342 | -0.53963 | 2 | 3 |
33,359 | 6.1136 | 0.65698 | 0.62158 | 0.885 | 91.51 | -0.2414 | -0.0143 | 0.2272 | 1,743.612 | 0.135937 | -384.640114 | -384.631346 | -384.630402 | -384.674761 | 31.807 | C#CC#CC1CCOC1 | C#CC#CC1CCOC1 | true | CCCCC1CCCC1 | C1CCOC1 | 120.151 | 35.535 | 0.6595 | 1 | 0 |
36,575 | 2.71038 | 0.91123 | 0.71277 | 2.6078 | 68.14 | -0.3076 | -0.0472 | 0.2604 | 1,453.9539 | 0.088823 | -411.789746 | -411.780734 | -411.77979 | -411.824743 | 30.167 | N#CCNC(C#N)C#N | N#CCNC(C#N)C#N | true | CCCCC(CC)CC | 120.115 | 28.6297 | -0.48466 | 4 | 1 | |
15,001 | 4.20977 | 1.35004 | 1.09598 | 1.9434 | 70.68 | -0.2558 | 0.0809 | 0.3368 | 1,119.5121 | 0.1787 | -386.1468 | -386.138824 | -386.13788 | -386.179218 | 30.08 | CCC1COCOC1 | CCC1COCOC1 | true | CCC1CCCCC1 | C1COCOC1 | 116.16 | 30.552 | 1.0169 | 2 | 0 |
26,877 | 2.98842 | 1.44593 | 0.98041 | 1.7571 | 81.4 | -0.1834 | -0.0544 | 0.129 | 1,150.2724 | 0.125335 | -434.109593 | -434.101287 | -434.100343 | -434.142561 | 31.255 | CC1=C(O)N=CC(=N)N1 | Cc1[nH]c(=N)cnc1O | false | CC1CCC(C)C(C)C1 | N=c1cncc[nH]1 | 125.131 | 30.8442 | -0.09681 | 3 | 3 |
132,592 | 3.18321 | 1.39016 | 0.9734 | 1.2495 | 68.5 | -0.2412 | -0.0448 | 0.1964 | 1,110.369 | 0.100923 | -478.041304 | -478.03376 | -478.032815 | -478.073544 | 28.187 | CC1=NC=C(F)N=C1O | Cc1ncc(F)nc1O | false | CC1CCC(C)C(C)C1 | c1cnccn1 | 128.106 | 28.3918 | 0.62972 | 3 | 1 |
17,463 | 4.33549 | 1.93329 | 1.65362 | 1.842 | 70.21 | -0.2508 | 0.0834 | 0.3341 | 841.4771 | 0.154836 | -347.79101 | -347.784176 | -347.783232 | -347.82149 | 27.752 | CC12CC3CC3C1O2 | CC12CC3CC3C1O2 | true | CC12CC3CC3C1C2 | C1C2CC2C2OC12 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
81,403 | 4.16029 | 1.14477 | 1.08614 | 5.436 | 72 | -0.241 | 0.0255 | 0.2666 | 1,120.764 | 0.138181 | -417.982425 | -417.974884 | -417.97394 | -418.014319 | 29.607 | OC1C2CC1C(N2)C#N | N#CC1NC2CC1C2O | false | CCC1CC2CC1C2C | C1NC2CC1C2 | 124.143 | 30.4385 | -0.76882 | 3 | 2 |
55,095 | 3.99635 | 1.03126 | 1.02381 | 2.2703 | 72.14 | -0.2329 | 0.0295 | 0.2624 | 1,218.5997 | 0.147097 | -439.085061 | -439.076122 | -439.075177 | -439.118962 | 33.701 | NC(=O)C1CC2(O)CC12 | NC(=O)C1CC2(O)CC12 | true | CC(C)C1CC2(C)CC12 | C1CC2CC12 | 127.143 | 30.3582 | -0.7574 | 2 | 2 |
59,229 | 2.52249 | 1.43288 | 1.16514 | 3.1302 | 76.45 | -0.1968 | -0.0209 | 0.1759 | 1,137.0311 | 0.158216 | -419.149626 | -419.140594 | -419.13965 | -419.183697 | 33.282 | CN(C)C1C2NC2C1=O | CN(C)C1C(=O)C2NC21 | false | CC(C)C1C(C)C2CC21 | O=C1CC2NC12 | 126.159 | 33.1937 | -1.1603 | 3 | 1 |
109,912 | 2.13417 | 1.4298 | 1.07388 | 1.3469 | 86.44 | -0.2347 | 0.0291 | 0.2638 | 1,249.0899 | 0.205838 | -388.300536 | -388.290804 | -388.28986 | -388.334593 | 37.339 | CC1C=CC(C)C1CO | CC1C=CC(C)C1CO | true | CCC1C(C)CCC1C | C1=CCCC1 | 126.199 | 38.0438 | 1.4369 | 1 | 1 |
92,584 | 2.9535 | 1.56772 | 1.26373 | 3.1444 | 72.17 | -0.2382 | 0.0267 | 0.265 | 1,020.5074 | 0.149711 | -439.07717 | -439.069517 | -439.068573 | -439.109405 | 29.577 | OC1CC2COC=NC12 | OC1CC2COC=NC12 | true | CC1CC2CCCCC12 | C1=NC2CCC2CO1 | 127.143 | 32.3458 | -0.2057 | 3 | 1 |
65,793 | 2.2369 | 1.57221 | 1.35724 | 3.4697 | 80.29 | -0.2368 | -0.0512 | 0.1856 | 1,049.4006 | 0.134421 | -384.693877 | -384.685192 | -384.684248 | -384.72742 | 32.706 | CC1(CC=CC1=O)C#C | C#CC1(C)CC=CC1=O | false | CCC1(C)CCCC1C | O=C1C=CCC1 | 120.151 | 35.704 | 1.1549 | 1 | 0 |
65,496 | 3.90763 | 0.98843 | 0.92005 | 2.7433 | 84.08 | -0.2446 | -0.0197 | 0.2248 | 1,345.1427 | 0.18071 | -387.081275 | -387.072044 | -387.0711 | -387.115471 | 35.072 | CC1(CC2(CC2)C1)C=O | CC1(C=O)CC2(CC2)C1 | false | CCC1(C)CC2(CC2)C1 | C1CC2(C1)CC2 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
77,721 | 2.56518 | 1.60623 | 1.47238 | 1.2868 | 81.28 | -0.2085 | 0.0826 | 0.291 | 1,044.2291 | 0.183972 | -387.052218 | -387.044234 | -387.04329 | -387.084147 | 32.18 | CC1C23CCC12OCC3 | CC1C23CCOC12CC3 | false | CC1C23CCCC12CC3 | C1CC23CCC2(C3)O1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
11,834 | 3.36944 | 1.79261 | 1.43558 | 0.434 | 68.01 | -0.2314 | 0.0644 | 0.2958 | 932.8057 | 0.15231 | -384.907359 | -384.899143 | -384.898198 | -384.940096 | 30.956 | CC1OC2(CC2)C1O | CC1OC2(CC2)C1O | true | CC1CC2(CC2)C1C | C1CC2(CC2)O1 | 114.144 | 28.5188 | 0.2986 | 2 | 1 |
27,089 | 3.47484 | 1.14757 | 0.86983 | 3.8116 | 67.83 | -0.1985 | 0.0198 | 0.2183 | 1,238.2544 | 0.101645 | -470.026302 | -470.018071 | -470.017127 | -470.060027 | 29.371 | OC1=C(OC=N)N=CN1 | N=COc1nc[nH]c1O | false | CCCC1CCCC1C | c1c[nH]cn1 | 127.103 | 29.6642 | 0.10117 | 4 | 3 |
69,595 | 3.29337 | 1.28573 | 1.17512 | 1.791 | 82.53 | -0.2496 | 0.0943 | 0.3438 | 1,165.5855 | 0.182818 | -387.08474 | -387.076415 | -387.075471 | -387.117187 | 33.314 | CC12CCC3(CC3)C1O2 | CC12CCC3(CC3)C1O2 | true | CC12CCC3(CC3)C1C2 | C1CC2(CC2)C2OC12 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
104,033 | 2.81151 | 1.26756 | 1.1488 | 1.937 | 80.58 | -0.2235 | 0.0663 | 0.2898 | 1,200.1781 | 0.194647 | -404.330107 | -404.321148 | -404.320204 | -404.363367 | 35.346 | CCC1(O)CC2CN2C1 | CCC1(O)CC2CN2C1 | true | CCC1(C)CC2CC2C1 | C1CC2CN2C1 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
89,709 | 3.17825 | 1.00132 | 0.93195 | 1.2854 | 86.9 | -0.2418 | 0.0758 | 0.3176 | 1,397.4723 | 0.20378 | -388.272746 | -388.262784 | -388.26184 | -388.307129 | 38.359 | CC1(C)CC11CC(O)C1 | CC1(C)CC12CC(O)C2 | false | CC1CC2(C1)CC2(C)C | C1CC2(C1)CC2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
98,824 | 3.0828 | 1.12369 | 0.90432 | 3.0428 | 66.93 | -0.2735 | -0.0416 | 0.2319 | 1,253.9136 | 0.123053 | -475.028044 | -475.019331 | -475.018387 | -475.062481 | 30.912 | OCC(=O)C1COC1=N | N=C1OCC1C(=O)CO | false | CCC(C)C1CCC1C | N=C1CCO1 | 129.115 | 29.2615 | -0.82853 | 4 | 2 |
13,885 | 3.81351 | 1.35288 | 1.06277 | 1.7146 | 77.7 | -0.2381 | 0.0798 | 0.318 | 1,170.454 | 0.200797 | -350.21936 | -350.210415 | -350.209471 | -350.253265 | 32.979 | CC(C)C1CCOC1 | CC(C)C1CCOC1 | true | CC(C)C1CCCC1 | C1CCOC1 | 114.188 | 33.764 | 1.6789 | 1 | 0 |
43,061 | 3.28506 | 1.95629 | 1.73623 | 4.062 | 70.06 | -0.2264 | -0.0067 | 0.2197 | 823.4105 | 0.127497 | -400.716483 | -400.710616 | -400.709672 | -400.746552 | 24.663 | O=C1C2CC3C4C3N1C24 | O=C1C2CC3C4C2N1C34 | false | CC1C2CC3C4C1C2C34 | O=C1C2CC3C4C2N1C34 | 121.139 | 29.509 | -0.1547 | 1 | 0 |
60,694 | 4.59132 | 0.84586 | 0.73911 | 2.903 | 77.4 | -0.2426 | -0.0578 | 0.1849 | 1,489.7466 | 0.147853 | -435.246723 | -435.237666 | -435.236722 | -435.281159 | 33.047 | NC(C=O)=NCC1CN1 | NC(C=O)=NCC1CN1 | true | CCC(C)CCC1CC1 | C1CN1 | 127.147 | 34.3441 | -1.4857 | 3 | 2 |
61,351 | 3.0354 | 0.98464 | 0.87902 | 4.3652 | 70.6 | -0.2979 | -0.0601 | 0.2378 | 1,326.3858 | 0.097704 | -436.685343 | -436.675988 | -436.675044 | -436.720771 | 32.119 | CC(OC(=O)C#C)C#N | C#CC(=O)OC(C)C#N | false | CCC(C)CC(C)CC | 123.111 | 30 | 0.07488 | 3 | 0 | |
28,014 | 4.66983 | 1.00332 | 0.86421 | 1.7441 | 79.26 | -0.184 | 0.0434 | 0.2274 | 1,326.8761 | 0.148464 | -401.957811 | -401.949532 | -401.948587 | -401.991004 | 31.763 | OC1=CN(C=C1)C1CC1 | Oc1ccn(C2CC2)c1 | false | CC1CCC(C2CC2)C1 | c1ccn(C2CC2)c1 | 123.155 | 34.3678 | 1.5286 | 2 | 1 |
87,929 | 4.36891 | 1.0513 | 0.94352 | 3.7474 | 73.92 | -0.2569 | 0.0247 | 0.2816 | 1,266.2124 | 0.147165 | -439.091501 | -439.083051 | -439.082107 | -439.124965 | 31.502 | CC1OC11COC(=N)C1 | CC1OC12COC(=N)C2 | false | CC1CCC2(C1)CC2C | N=C1CC2(CO1)CO2 | 127.143 | 31.5737 | 0.54147 | 3 | 1 |
47,589 | 2.32608 | 1.77782 | 1.16731 | 3.8918 | 74.83 | -0.2357 | -0.0309 | 0.2048 | 1,077.1052 | 0.161431 | -423.034478 | -423.026784 | -423.02584 | -423.067214 | 29.547 | O=C1CCCC2COC12 | O=C1CCCC2COC12 | true | CC1CCCC2CCC12 | O=C1CCCC2COC12 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
79,939 | 2.97572 | 1.70011 | 1.62203 | 1.3513 | 71.89 | -0.2246 | 0.0079 | 0.2325 | 903.339 | 0.138653 | -417.956934 | -417.949921 | -417.948977 | -417.988055 | 28.363 | OC1C2N=C3NCC3C12 | OC1C2N=C3NCC3C12 | true | CC1C2CC3CCC3C12 | C1NC2=NC3CC3C12 | 124.143 | 32.2125 | -1.0228 | 3 | 2 |
41,446 | 2.93059 | 2.14267 | 1.66237 | 1.7502 | 71.5 | -0.219 | 0.0452 | 0.2642 | 843.1282 | 0.138415 | -417.845893 | -417.839651 | -417.838707 | -417.87605 | 26.68 | C1NC23COC4C2NC134 | C1OC2C3NC24CNC134 | false | C1CC23CCC24CC3C14 | C1OC2C3NC24CNC134 | 124.143 | 30.1284 | -1.5486 | 3 | 2 |
120,193 | 3.03662 | 1.01641 | 0.86118 | 2.0668 | 84.43 | -0.1994 | 0.0723 | 0.2717 | 1,448.316 | 0.193191 | -404.263486 | -404.254089 | -404.253145 | -404.298292 | 35.556 | CCCN1C2CC1C2O | CCCN1C2CC1C2O | true | CCCC1C2CC1C2C | C1C2CC1N2 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
114,952 | 3.65117 | 0.97369 | 0.83966 | 1.938 | 77.11 | -0.2502 | 0.0305 | 0.2807 | 1,448.0555 | 0.170347 | -440.311601 | -440.302092 | -440.301148 | -440.346702 | 33.815 | CCC1=NCC(OC)O1 | CCC1=NCC(OC)O1 | true | CCC1CCC(CC)C1 | C1=NCCO1 | 129.159 | 34.475 | 0.7976 | 3 | 0 |
27,496 | 2.10746 | 1.86408 | 0.99061 | 5.8456 | 70.7 | -0.2214 | -0.0185 | 0.2029 | 1,101.7191 | 0.102788 | -470.07744 | -470.069732 | -470.068788 | -470.109703 | 29.362 | NC1=CC(=N)OC(=O)N1 | N=c1cc(N)[nH]c(=O)o1 | false | CC1CC(C)CC(C)C1 | N=c1cc[nH]c(=O)o1 | 127.103 | 29.5958 | -0.97043 | 4 | 3 |
50,768 | 3.07834 | 1.18149 | 0.92513 | 1.9294 | 72.41 | -0.2438 | -0.0316 | 0.2122 | 1,253.4778 | 0.159512 | -460.15455 | -460.146052 | -460.145108 | -460.188201 | 31.329 | O=CC1COCCOC1 | O=CC1COCCOC1 | true | CCC1CCCCCC1 | C1COCCOC1 | 130.143 | 31.192 | -0.1517 | 3 | 0 |
122,611 | 3.62624 | 0.73845 | 0.6434 | 3.8047 | 76.39 | -0.2487 | 0.0316 | 0.2804 | 1,715.8824 | 0.170695 | -440.303544 | -440.293727 | -440.292783 | -440.339328 | 34.796 | OCCCC1CNC1=O | O=C1NCC1CCCO | false | CCCCC1CCC1C | O=C1CCN1 | 129.159 | 32.8195 | -0.4951 | 2 | 2 |
113,495 | 3.22269 | 0.98589 | 0.8758 | 2.9711 | 85.64 | -0.2334 | -0.0151 | 0.2182 | 1,427.4355 | 0.181242 | -387.097821 | -387.088395 | -387.087451 | -387.132581 | 34.895 | CCC1CC11CCC1=O | CCC1CC12CCC2=O | false | CCC1CC12CCC2C | O=C1CCC12CC2 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
43,322 | 2.66896 | 1.76437 | 1.23934 | 2.9935 | 75.05 | -0.249 | -0.0602 | 0.1888 | 978.7365 | 0.100429 | -399.509439 | -399.50207 | -399.501126 | -399.541162 | 28.43 | O=C1C=CN2CC12C#C | C#CC12CN1C=CC2=O | false | CCC12CC1CCC2C | O=C1C=CN2CC12 | 119.123 | 32.417 | -0.2296 | 2 | 0 |
127,448 | 3.99514 | 1.1101 | 0.87501 | 7.673 | 77.05 | -0.2313 | -0.018 | 0.2133 | 1,250.7655 | 0.114281 | -413.023792 | -413.015281 | -413.014337 | -413.057126 | 30.514 | CN1N=C(C=C1N)C#N | Cn1nc(C#N)cc1N | false | CCC1CC(C)C(C)C1 | c1cn[nH]c1 | 122.131 | 32.3354 | -0.12602 | 4 | 1 |
19,143 | 3.43952 | 1.67627 | 1.34287 | 0.8576 | 66.03 | -0.2497 | -0.046 | 0.2037 | 932.2658 | 0.130827 | -379.867856 | -379.860303 | -379.859359 | -379.899945 | 27.758 | O=CC1(CN1)C1CN1 | O=CC1(C2CN2)CN1 | false | CCC1(C2CC2)CC1 | C1NC1C1CN1 | 112.132 | 28.5884 | -1.5009 | 3 | 2 |
41,421 | 3.373 | 1.92099 | 1.55492 | 1.422 | 69.83 | -0.2348 | 0.0669 | 0.3016 | 867.3207 | 0.138354 | -421.754369 | -421.748237 | -421.747293 | -421.784543 | 25.942 | C1OC23COC4C(C24)C13 | C1OC23COC4C(C12)C43 | false | C1CC23CCC2C2C1C23 | C1OC23COC4C(C12)C43 | 124.139 | 28.893 | 0.03 | 2 | 0 |
71,728 | 2.51734 | 2.09699 | 1.48067 | 1.6334 | 81.26 | -0.2156 | 0.0823 | 0.2979 | 969.3641 | 0.171532 | -365.972795 | -365.965052 | -365.964108 | -366.004354 | 31.576 | CC12CC3C4C3C1(C)N24 | CC12CC3C4C3C1(C)N42 | false | CC12CC3C4C3C1(C)C42 | C1C2C3C2N2C1C32 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
11,610 | 5.26682 | 0.82001 | 0.75947 | 0.195 | 86.55 | -0.2259 | 0.0546 | 0.2806 | 1,577.3943 | 0.175788 | -311.839978 | -311.830524 | -311.82958 | -311.875566 | 33.927 | CC(C)C#CC1CC1 | CC(C)C#CC1CC1 | true | CC(C)CCC1CC1 | C1CC1 | 108.184 | 35.338 | 2.0558 | 0 | 0 |
20,788 | 2.98284 | 1.83192 | 1.24592 | 2.6511 | 74.18 | -0.2217 | 0.0286 | 0.2503 | 1,011.1854 | 0.155059 | -344.021319 | -344.01288 | -344.011936 | -344.055037 | 30.104 | CCC1=C(C)C=NN1 | CCc1[nH]ncc1C | false | CCC1CCCC1C | c1cn[nH]c1 | 110.16 | 32.7027 | 1.28052 | 1 | 1 |
76,497 | 2.83274 | 1.26837 | 1.11967 | 1.556 | 86.9 | -0.2198 | 0.0862 | 0.306 | 1,222.5863 | 0.193935 | -367.154342 | -367.145249 | -367.144305 | -367.187801 | 35.186 | CC1C(C)C11CC2NC12 | CC1C(C)C12CC1NC12 | false | CC1C(C)C12CC1CC12 | C1CC12CC1NC12 | 123.199 | 36.0897 | 1.0027 | 1 | 1 |
47,961 | 2.49991 | 0.81296 | 0.65658 | 2.6263 | 77.71 | -0.2706 | -0.0796 | 0.191 | 1,610.9166 | 0.084305 | -419.361627 | -419.351847 | -419.350903 | -419.398871 | 31.877 | O=CC#CC(C=O)C#C | C#CC(C#CC=O)C=O | false | CCCCC(CC)CC | 120.107 | 32.227 | -0.363 | 2 | 0 | |
52,083 | 2.87723 | 1.09154 | 0.8998 | 5.6035 | 71.28 | -0.265 | -0.0343 | 0.2307 | 1,295.2573 | 0.133574 | -458.982262 | -458.973119 | -458.972175 | -459.01727 | 32.049 | O=COCC1(CC1)C=O | O=COCC1(C=O)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 128.127 | 29.747 | 0.1385 | 3 | 0 |
78,166 | 2.05918 | 1.7774 | 1.2454 | 3.301 | 80.56 | -0.2481 | 0.029 | 0.2771 | 1,110.1363 | 0.17185 | -403.170135 | -403.161625 | -403.160681 | -403.20302 | 32.965 | CC1C2C1C(=N)OC2C | CC1OC(=N)C2C(C)C12 | false | CC1CC(C)C2C(C)C12 | N=C1OCC2CC12 | 125.171 | 34.4177 | 1.26447 | 2 | 1 |
4,658 | 6.99243 | 1.27774 | 1.08033 | 5.872 | 63.73 | -0.2144 | -0.005 | 0.2094 | 985.2757 | 0.085579 | -377.574025 | -377.567142 | -377.566197 | -377.604991 | 25.526 | OC1=CC(=CN1)C#N | N#Cc1c[nH]c(O)c1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 108.1 | 27.1725 | 0.59198 | 2 | 2 |
6,108 | 4.22446 | 0.83191 | 0.81064 | 0.0652 | 75.13 | -0.2586 | 0.0707 | 0.3294 | 1,533.209 | 0.197466 | -387.348631 | -387.338188 | -387.337244 | -387.384193 | 37.921 | CC(O)CCC(C)O | CC(O)CCC(C)O | true | CC(C)CCC(C)C | 118.176 | 32.5956 | 0.5282 | 2 | 2 | |
83,788 | 2.56635 | 1.65533 | 1.39793 | 1.6996 | 81.16 | -0.2495 | 0.079 | 0.3285 | 1,043.5541 | 0.184944 | -387.076451 | -387.068647 | -387.067702 | -387.108322 | 31.677 | CC1C2CCC3OC3C12 | CC1C2CCC3OC3C12 | true | CC1C2CCC3CC3C12 | C1CC2OC2C2CC12 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
34,398 | 2.32338 | 1.65909 | 1.25302 | 1.3819 | 80.55 | -0.2512 | 0.04 | 0.2912 | 1,074.0433 | 0.160022 | -385.852368 | -385.844302 | -385.843358 | -385.884992 | 31.554 | C#CC12COC1CCC2 | C#CC12CCCC1OC2 | false | CCC12CCCC1CC2 | C1CC2COC2C1 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
129,813 | 3.30434 | 1.40907 | 0.9892 | 3.1266 | 75.95 | -0.209 | -0.0212 | 0.1878 | 1,122.5499 | 0.113899 | -450.12087 | -450.112771 | -450.111827 | -450.153077 | 31.586 | NC1=CC(=N)C(N)=NO1 | N=c1cc(N)onc1N | false | CC1CCC(C)C(C)C1 | N=c1cconc1 | 126.119 | 31.1825 | -0.68153 | 5 | 3 |
78,848 | 2.74752 | 1.77774 | 1.46136 | 1.7682 | 80.71 | -0.2178 | 0.0831 | 0.3009 | 999.7669 | 0.17193 | -365.968215 | -365.960597 | -365.959653 | -365.999793 | 31.044 | CC1C2C3C2C2(C)C1N32 | CC1C2C3C2C2(C)C1N32 | true | CC1C2C3C2C2(C)C1C32 | C1C2C3C2N2C1C32 | 121.183 | 33.964 | 0.7072 | 1 | 0 |
30,301 | 3.14514 | 1.6076 | 1.15321 | 0.6029 | 66.67 | -0.2025 | 0.025 | 0.2275 | 1,009.8277 | 0.114349 | -457.770931 | -457.763831 | -457.762887 | -457.80261 | 27.407 | OC1COC2=C1C=CO2 | OC1COc2occc21 | false | CC1CCC2CCCC12 | c1cc2c(o1)OCC2 | 126.111 | 29.1628 | 0.7054 | 3 | 1 |
107,102 | 3.11655 | 1.07088 | 0.92238 | 2.7175 | 79.7 | -0.2428 | -0.027 | 0.2158 | 1,337.3811 | 0.169477 | -403.118045 | -403.108919 | -403.107975 | -403.152646 | 33.564 | CCC12CN1C(C2)C=O | CCC12CC(C=O)N1C2 | false | CCC1CC2(CC)CC12 | C1CN2CC12 | 125.171 | 34.197 | 0.422 | 2 | 0 |
28,825 | 3.04005 | 1.52546 | 1.22173 | 4.159 | 75.94 | -0.2511 | -0.0921 | 0.1591 | 1,028.8868 | 0.113543 | -412.997442 | -412.989749 | -412.988805 | -413.029769 | 28.476 | CC1=NC=NC(=N)N=C1 | Cc1cnc(=N)ncn1 | false | CC1CCCC(C)CC1 | N=c1nccncn1 | 122.131 | 30.4187 | -0.34051 | 4 | 1 |
88,497 | 2.62364 | 1.28909 | 1.14312 | 2.2783 | 69.74 | -0.2868 | -0.0055 | 0.2813 | 1,129.5245 | 0.122212 | -437.848532 | -437.839856 | -437.838911 | -437.882301 | 31.298 | CC1OC1C1(CO1)C#N | CC1OC1C1(C#N)CO1 | false | CCC1(C2CC2C)CC1 | C1OC1C1CO1 | 125.127 | 28.631 | 0.06628 | 3 | 0 |
75,681 | 2.85913 | 1.25874 | 1.06339 | 1.6624 | 74.95 | -0.2526 | -0.053 | 0.1996 | 1,158.2656 | 0.133946 | -421.831992 | -421.823351 | -421.822407 | -421.865495 | 31.544 | CC1C(=O)C2CC12C=O | CC1C(=O)C2CC12C=O | true | CCC12CC1C(C)C2C | O=C1CC2CC12 | 124.139 | 30.775 | 0.4104 | 2 | 0 |
118,872 | 2.85989 | 1.02926 | 0.91352 | 1.7921 | 85.19 | -0.2485 | 0.0843 | 0.3328 | 1,422.9866 | 0.204281 | -388.261462 | -388.251842 | -388.250898 | -388.295811 | 36.769 | CCCC1(C)CC2OC12 | CCCC1(C)CC2OC21 | false | CCCC1(C)CC2CC21 | C1CC2OC12 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
55,360 | 3.08036 | 1.37338 | 1.12803 | 5.2718 | 72.13 | -0.2303 | -0.005 | 0.2252 | 1,117.9855 | 0.147026 | -439.071658 | -439.063158 | -439.062214 | -439.105702 | 31.023 | CC(=O)C1OCC2NC12 | CC(=O)C1OCC2NC21 | false | CC(C)C1CCC2CC21 | C1OCC2NC12 | 127.143 | 31.1327 | -0.6854 | 3 | 1 |
91,219 | 2.06593 | 1.69079 | 1.58213 | 3.0894 | 76.59 | -0.2105 | 0.022 | 0.2326 | 1,018.3003 | 0.158906 | -419.20366 | -419.194853 | -419.193909 | -419.236777 | 33.03 | CN1CC2NC(=O)C12C | CN1CC2NC(=O)C21C | false | CC1CC2CC(C)C12C | O=C1NC2CNC12 | 126.159 | 32.9657 | -0.8111 | 2 | 1 |
77,820 | 2.35897 | 1.51286 | 1.30262 | 4.5215 | 72.06 | -0.2372 | 0.0271 | 0.2644 | 1,061.5004 | 0.147977 | -439.115124 | -439.106565 | -439.105621 | -439.147919 | 32.733 | CC1C2C(=O)NCC12O | CC1C2C(=O)NCC12O | true | CC1CCC2(C)C(C)C12 | O=C1NCC2CC12 | 127.143 | 30.6135 | -0.8868 | 2 | 2 |
92,386 | 2.2036 | 1.63245 | 1.26064 | 1.8079 | 82.85 | -0.2209 | 0.0269 | 0.2478 | 1,095.2425 | 0.159051 | -381.985508 | -381.976869 | -381.975925 | -382.018401 | 33.743 | CC1NC2CNC12C#C | C#CC12NCC1NC2C | false | CCC12CCC1CC2C | C1NC2CNC12 | 122.171 | 35.9524 | -0.6781 | 2 | 2 |
127,270 | 4.01735 | 1.09743 | 0.8667 | 1.0796 | 71.33 | -0.2304 | -0.0062 | 0.2242 | 1,264.254 | 0.113986 | -450.154587 | -450.146445 | -450.1455 | -450.188059 | 28.693 | CN1C=C(NC=O)N=N1 | Cn1cc(NC=O)nn1 | false | CCCC1CCC(C)C1 | c1c[nH]nn1 | 126.119 | 30.6897 | -0.6166 | 4 | 1 |
39,300 | 2.64689 | 2.04987 | 1.82079 | 1.876 | 72.89 | -0.2361 | 0.0807 | 0.3168 | 866.9861 | 0.163754 | -423.015991 | -423.009761 | -423.008817 | -423.046236 | 26.731 | C1C2OCC3OCC2C13 | C1OC2CC3C1OCC23 | false | C1CC2CCC3C1CC23 | C1OC2CC3C1OCC23 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
45,497 | 3.17051 | 1.77991 | 1.56926 | 4.8489 | 63.53 | -0.2569 | 0.0048 | 0.2616 | 866.2083 | 0.115293 | -457.789668 | -457.783558 | -457.782614 | -457.820216 | 24.624 | O=C1OC2COC3C2C13 | O=C1OC2COC3C1C23 | false | CC1CC2CCC3C1C23 | O=C1OC2COC3C1C23 | 126.111 | 26.6 | -0.4434 | 3 | 0 |
120,393 | 2.73474 | 0.90566 | 0.82232 | 2.2453 | 79.27 | -0.2492 | -0.0263 | 0.2229 | 1,518.2977 | 0.180355 | -424.236681 | -424.226581 | -424.225637 | -424.272307 | 36.456 | CCCC1CC(=O)C1O | CCCC1CC(=O)C1O | true | CCCC1CC(C)C1C | O=C1CCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
23,248 | 2.97738 | 1.54338 | 1.09777 | 2.7192 | 72.28 | -0.2444 | -0.0452 | 0.1991 | 1,054.3785 | 0.113137 | -453.89418 | -453.88679 | -453.885845 | -453.926135 | 28.643 | ON=C1C2CC2OC1=N | N=C1OC2CC2C1=NO | false | CCC1C(C)CC2CC21 | N=C1OC2CC2C1=N | 126.115 | 29.9282 | 0.21257 | 4 | 2 |
42,958 | 2.55629 | 1.99768 | 1.37935 | 4.8468 | 67.65 | -0.228 | -0.0393 | 0.1887 | 927.2869 | 0.126342 | -437.849374 | -437.842573 | -437.841629 | -437.880741 | 26.61 | O=C1C2NC2C2COC12 | O=C1C2NC2C2COC12 | true | CC1C2CCC2C2CC12 | O=C1C2NC2C2COC12 | 125.127 | 28.9487 | -1.0755 | 3 | 1 |
38,812 | 3.06798 | 1.89167 | 1.53358 | 2.7275 | 70.24 | -0.2365 | 0.0311 | 0.2676 | 888.7395 | 0.140272 | -418.006721 | -418.000335 | -417.999391 | -418.037481 | 25.966 | C1C2NC2C2N=COC12 | C1=NC2C(CC3NC32)O1 | false | C1CC2CC3CC3C2C1 | C1=NC2C(CC3NC32)O1 | 124.143 | 32.4817 | -0.4738 | 3 | 1 |
21,945 | 7.22144 | 1.06118 | 0.97696 | 3.5617 | 60.05 | -0.2718 | -0.0376 | 0.2342 | 1,127.9914 | 0.106676 | -415.832124 | -415.824528 | -415.823584 | -415.865066 | 26.24 | OCCC1=CN=NO1 | OCCc1cnno1 | false | CCCC1CCCC1 | c1conn1 | 114.104 | 25.0878 | -0.3956 | 4 | 1 |
52,978 | 4.98762 | 0.9011 | 0.84459 | 3.4915 | 80.51 | -0.2198 | 0.0168 | 0.2365 | 1,394.7493 | 0.122149 | -400.616753 | -400.608416 | -400.607472 | -400.651151 | 30.646 | CC#CC12OC1C1NC21 | CC#CC12OC1C1NC12 | false | CCCC12CC1C1CC12 | N1C2C1C1OC21 | 121.139 | 31.7657 | -0.4987 | 2 | 1 |
11,895 | 4.58114 | 1.46179 | 1.22445 | 2.1961 | 75.79 | -0.2307 | 0.017 | 0.2478 | 1,025.2001 | 0.153642 | -347.807788 | -347.80004 | -347.799096 | -347.840256 | 29.152 | CC1=CC2(CO2)CC1 | CC1=CC2(CC1)CO2 | false | CC1CCC2(CC2)C1 | C1=CC2(CC1)CO2 | 110.156 | 31.674 | 1.4955 | 1 | 0 |
61,571 | 3.0695 | 1.0226 | 0.84203 | 4.4401 | 73.22 | -0.2528 | 0.0273 | 0.2801 | 1,376.133 | 0.159335 | -456.347572 | -456.33846 | -456.337516 | -456.381863 | 34.135 | NC(=O)C(O)CN1CC1 | NC(=O)C(O)CN1CC1 | true | CC(C)C(C)CC1CC1 | C1CN1 | 130.147 | 31.6412 | -1.8518 | 3 | 2 |
7,587 | 2.51165 | 1.59477 | 1.37214 | 0.1081 | 85.1 | -0.2551 | 0.0818 | 0.337 | 1,112.558 | 0.221597 | -314.273731 | -314.263634 | -314.262689 | -314.307724 | 38.246 | CC(C)C1(C)CC1C | CC(C)C1(C)CC1C | true | CC(C)C1(C)CC1C | C1CC1 | 112.216 | 36.726 | 2.6885 | 0 | 0 |
24,340 | 3.70923 | 1.60503 | 1.14018 | 1.9583 | 80.07 | -0.1876 | 0.0019 | 0.1895 | 1,017.4208 | 0.127687 | -400.786132 | -400.779247 | -400.778303 | -400.817223 | 27.65 | C1OC2=CNC=C2C=C1 | C1=Cc2c[nH]cc2OC1 | false | C1CCC2CCCC2C1 | C1=Cc2c[nH]cc2OC1 | 121.139 | 35.3217 | 1.4203 | 1 | 1 |
131,552 | 3.13713 | 1.63251 | 1.12476 | 4.1932 | 63.43 | -0.2408 | -0.0384 | 0.2024 | 997.998 | 0.102664 | -469.945927 | -469.938822 | -469.937878 | -469.97774 | 26.857 | OC1CNC2=NON=C12 | OC1CNc2nonc21 | false | CC1CCC2CCCC12 | C1Cc2nonc2N1 | 127.103 | 27.7475 | -0.4715 | 5 | 2 |
17,324 | 2.85492 | 2.48043 | 1.76749 | 2.6696 | 60.01 | -0.2178 | 0.061 | 0.2787 | 768.9333 | 0.118588 | -399.693901 | -399.687171 | -399.686227 | -399.724294 | 27.191 | OC1C2C3NC3C12O | OC1C2C3NC3C12O | true | CC1C2C3CC3C12C | C1C2C1C1NC21 | 113.116 | 25.1583 | -1.9378 | 3 | 3 |
45,066 | 2.50067 | 1.65036 | 1.13653 | 2.9791 | 77.35 | -0.2406 | -0.0237 | 0.2169 | 1,075.5038 | 0.135371 | -384.672458 | -384.664481 | -384.663537 | -384.705204 | 30.911 | O=C1CC2CC2C1C#C | C#CC1C(=O)CC2CC21 | false | CCC1C(C)CC2CC21 | O=C1CC2CC2C1 | 120.151 | 33.544 | 0.8447 | 1 | 0 |
77,356 | 2.99842 | 1.22986 | 0.95772 | 1.3908 | 73.71 | -0.2491 | -0.0384 | 0.2107 | 1,217.1963 | 0.147277 | -439.144074 | -439.135227 | -439.134282 | -439.178466 | 31.847 | CC1N(CCC1=O)C=O | CC1C(=O)CCN1C=O | false | CCC1CCC(C)C1C | O=C1CCNC1 | 127.143 | 31.856 | -0.1939 | 2 | 0 |
22,820 | 2.57693 | 1.33676 | 1.02967 | 1.1033 | 86.76 | -0.2217 | -0.0277 | 0.1941 | 1,222.1876 | 0.171871 | -403.137542 | -403.128817 | -403.127872 | -403.17065 | 33.849 | CC1CCC=CC1=NO | CC1CCC=CC1=NO | true | CCC1CCCCC1C | N=C1C=CCCC1 | 125.171 | 36.7595 | 1.8027 | 2 | 1 |
95,123 | 2.31638 | 1.61875 | 1.19477 | 2.9119 | 79.12 | -0.242 | -0.025 | 0.217 | 1,110.4873 | 0.171406 | -403.151209 | -403.142735 | -403.141791 | -403.184105 | 32.601 | CC1CCN2CC12C=O | CC1CCN2CC12C=O | true | CCC12CC1CCC2C | C1CC2CN2C1 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
111,870 | 2.5466 | 1.28364 | 1.17553 | 1.2603 | 85.02 | -0.2416 | 0.0785 | 0.3201 | 1,227.9115 | 0.208087 | -388.287414 | -388.278678 | -388.277734 | -388.32079 | 34.08 | CCC1C2CCOCC12 | CCC1C2CCOCC12 | true | CCC1C2CCCCC12 | C1CC2CC2CO1 | 126.199 | 36.197 | 1.6789 | 1 | 0 |
41,230 | 3.31582 | 1.88949 | 1.73882 | 1.3122 | 77.2 | -0.228 | 0.0879 | 0.3159 | 873.726 | 0.163017 | -385.854603 | -385.848574 | -385.84763 | -385.884472 | 27.004 | C1CC23CC4C(O2)C4C13 | C1CC23CC4C(O2)C4C13 | true | C1CC23CC4C(C2)C4C13 | C1CC23CC4C(O2)C4C13 | 122.167 | 31.925 | 1.1837 | 1 | 0 |
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