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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
86,631 | 3.01081 | 1.06272 | 0.86453 | 3.4976 | 87.8 | -0.2462 | -0.0529 | 0.1933 | 1,392.2423 | 0.182075 | -387.128951 | -387.119662 | -387.118717 | -387.162962 | 34.849 | CC1CC(C=O)=CC1C | CC1C=C(C=O)CC1C | false | CCC1CC(C)C(C)C1 | C1=CCCC1 | 124.183 | 37.092 | 1.7876 | 1 | 0 |
99,360 | 6.88244 | 0.52153 | 0.49199 | 6.8236 | 73.96 | -0.258 | -0.0225 | 0.2355 | 2,100.9164 | 0.144579 | -439.109566 | -439.09905 | -439.098106 | -439.147356 | 35.179 | OCC(=O)CCCC#N | N#CCCCC(=O)CO | false | CCCCCC(C)CC | 127.143 | 31.5568 | 0.24168 | 3 | 1 | |
73,099 | 2.59468 | 1.54469 | 1.29788 | 3.2655 | 79.8 | -0.2506 | 0.0326 | 0.2833 | 1,080.5165 | 0.171867 | -403.175636 | -403.167441 | -403.166496 | -403.208446 | 32.165 | CC12CCC1CC(=N)O2 | CC12CCC1CC(=N)O2 | true | CC1CC2CCC2(C)C1 | N=C1CC2CCC2O1 | 125.171 | 34.5577 | 1.55267 | 2 | 1 |
9,952 | 3.38428 | 1.56585 | 1.42693 | 1.0319 | 56.6 | -0.2473 | -0.0454 | 0.2019 | 895.6106 | 0.103873 | -456.787949 | -456.779553 | -456.778609 | -456.820985 | 29.892 | OC1C(O)C1(O)C=O | O=CC1(O)C(O)C1O | false | CCC1(C)C(C)C1C | C1CC1 | 118.088 | 23.0274 | -2.3482 | 4 | 3 |
39,582 | 3.62028 | 1.66949 | 1.19716 | 0.8552 | 64.66 | -0.2653 | -0.0049 | 0.2604 | 955.2526 | 0.116295 | -453.948266 | -453.941947 | -453.941003 | -453.978997 | 24.798 | C1N=COC2OC=NC12 | C1=NCC2N=COC2O1 | false | C1CCC2CCCC2C1 | C1=NCC2N=COC2O1 | 126.115 | 31.597 | -0.2019 | 4 | 0 |
21,426 | 3.91797 | 2.13911 | 1.38366 | 1.6055 | 57.24 | -0.2698 | -0.0757 | 0.1941 | 792.9284 | 0.073944 | -430.750224 | -430.744015 | -430.743071 | -430.780934 | 22.63 | N=C1OC(=O)NN=C1 | N=c1cn[nH]c(=O)o1 | false | CC1CCCC(C)C1 | N=c1cn[nH]c(=O)o1 | 113.076 | 22.9784 | -1.15763 | 4 | 2 |
73,659 | 2.43194 | 1.67951 | 1.41546 | 3.1998 | 67.16 | -0.2659 | -0.004 | 0.2619 | 984.8176 | 0.136944 | -459.005709 | -458.997995 | -458.997051 | -459.0378 | 29.719 | OC12CCCC1OC2=O | O=C1OC2CCCC12O | false | CC1CC2CCCC12C | O=C1OC2CCCC12 | 128.127 | 28.6808 | -0.1732 | 3 | 1 |
40,616 | 3.74495 | 1.30788 | 1.18279 | 2.9639 | 70.54 | -0.2365 | 0.047 | 0.2835 | 1,061.0068 | 0.135183 | -421.706987 | -421.699699 | -421.698755 | -421.739446 | 28.453 | C1OC1C1C2C3OC3C12 | C1OC1C1C2C3OC3C12 | true | C1CC1C1C2C3CC3C12 | C1OC1C1C2C3OC3C12 | 124.139 | 28.871 | 0.0284 | 2 | 0 |
27,443 | 2.5785 | 1.74428 | 1.17606 | 5.8366 | 78.1 | -0.2371 | -0.0783 | 0.1587 | 1,023.4169 | 0.115209 | -413.010647 | -413.003206 | -413.002262 | -413.042419 | 28.906 | NC1=NC(=N)N=CC=C1 | N=c1ncccc(N)n1 | false | CC1CCCCC(C)C1 | N=c1nccccn1 | 122.131 | 32.2991 | -0.46173 | 4 | 2 |
25,672 | 5.6754 | 0.83123 | 0.72833 | 2.4918 | 93.53 | -0.2314 | -0.0348 | 0.1966 | 1,524.9843 | 0.125831 | -363.655166 | -363.646921 | -363.645977 | -363.69 | 29.353 | CC#CC1=CN=CC=C1 | CC#Cc1cccnc1 | false | CCCC1CCCCC1 | c1ccncc1 | 117.151 | 36.789 | 1.453 | 1 | 0 |
112,496 | 2.83979 | 1.05278 | 0.92077 | 5.8186 | 75.95 | -0.266 | 0.0054 | 0.2714 | 1,322.4017 | 0.135837 | -418.045589 | -418.03646 | -418.035516 | -418.080616 | 31.75 | CCN1CC(C#N)C1=O | CCN1CC(C#N)C1=O | true | CCC1CC(CC)C1C | O=C1CCN1 | 124.143 | 31.357 | -0.01172 | 2 | 0 |
25,878 | 4.36754 | 1.01421 | 0.82814 | 3.2996 | 74.8 | -0.2012 | -0.0333 | 0.1679 | 1,332.2488 | 0.123726 | -437.936961 | -437.928171 | -437.927226 | -437.970865 | 31.846 | CC(=O)C1=COC(N)=C1 | CC(=O)c1coc(N)c1 | false | CC1CCC(C(C)C)C1 | c1ccoc1 | 125.127 | 33.1249 | 1.0644 | 3 | 1 |
120,821 | 2.18721 | 0.92917 | 0.69909 | 2.3293 | 84.06 | -0.2313 | -0.0241 | 0.2072 | 1,669.0007 | 0.191681 | -404.328209 | -404.317788 | -404.316844 | -404.365177 | 36.771 | CCCN1CC1CC=O | CCCN1CC1CC=O | true | CCCC1CC1CCC | C1CN1 | 127.187 | 36.333 | 0.6696 | 2 | 0 |
27,818 | 2.03719 | 1.86139 | 0.979 | 3.4087 | 79.34 | -0.2018 | -0.0288 | 0.1729 | 1,161.4889 | 0.125034 | -434.125776 | -434.117438 | -434.116494 | -434.158572 | 31.6 | CC1=NC(N)=CC(=N)O1 | Cc1nc(N)cc(=N)o1 | false | CC1CC(C)CC(C)C1 | N=c1ccnco1 | 125.131 | 31.5071 | 0.04469 | 4 | 2 |
45,279 | 2.76573 | 1.75974 | 1.28371 | 3.4586 | 76.05 | -0.2217 | -0.0294 | 0.1922 | 1,005.7068 | 0.148423 | -401.901059 | -401.893672 | -401.892728 | -401.933109 | 28.96 | O=C1CC2CN3CCC123 | O=C1CC2CN3CCC123 | true | CC1CC2CC3CCC132 | O=C1CC2CN3CCC123 | 123.155 | 32.035 | 0.0335 | 2 | 0 |
78,855 | 3.33097 | 1.56872 | 1.3551 | 1.8829 | 81.06 | -0.2172 | 0.0799 | 0.2971 | 1,036.5273 | 0.171904 | -365.965569 | -365.957905 | -365.956961 | -365.997219 | 31.007 | CC1C2C3N2C2C1C32C | CC1C2C3N2C2C1C32C | true | CC1C2C3C2C2(C)C1C32 | C1C2C3C2N2C1C32 | 121.183 | 33.964 | 0.7072 | 1 | 0 |
11,494 | 3.21702 | 1.49117 | 1.15169 | 1.1725 | 65.87 | -0.2476 | -0.0951 | 0.1525 | 1,038.8528 | 0.12862 | -383.74386 | -383.735588 | -383.734643 | -383.777593 | 28.933 | O=CC(=O)CC1CC1 | O=CC(=O)CC1CC1 | true | CCC(C)CC1CC1 | C1CC1 | 112.128 | 28.412 | 0.5545 | 2 | 0 |
94,103 | 4.20654 | 0.88571 | 0.82831 | 2.6938 | 76.84 | -0.2467 | 0.0307 | 0.2773 | 1,438.2475 | 0.171538 | -440.322262 | -440.313094 | -440.312149 | -440.35778 | 33.24 | CC1CC(CO1)NC=O | CC1CC(NC=O)CO1 | false | CCCC1CCC(C)C1 | C1CCOC1 | 129.159 | 33.0187 | -0.0902 | 2 | 1 |
321 | 6.57168 | 2.87944 | 2.00217 | 3.1111 | 50.23 | -0.28 | -0.0898 | 0.1902 | 559.9421 | 0.04691 | -266.763445 | -266.757444 | -266.7565 | -266.792861 | 20.497 | O=C(C#C)C#C | C#CC(=O)C#C | false | CCC(C)CC | 78.07 | 22.673 | -0.1781 | 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 |
124,066 | 3.90412 | 1.67737 | 1.18198 | 4.3929 | 61.9 | -0.2674 | -0.06 | 0.2075 | 919.5389 | 0.080056 | -468.76638 | -468.760228 | -468.759284 | -468.797608 | 22.741 | C1OC=NC2=NON=C12 | C1=Nc2nonc2CO1 | false | C1CCC2CCCC2C1 | C1=Nc2nonc2CO1 | 125.087 | 27.239 | 0.2596 | 5 | 0 |
131,838 | 5.04021 | 0.83498 | 0.7558 | 1.6714 | 64.2 | -0.2583 | -0.0261 | 0.2322 | 1,433.8533 | 0.113492 | -487.241539 | -487.233172 | -487.232228 | -487.275714 | 29.398 | OCCN1N=NC(O)=N1 | OCCn1nnc(O)n1 | false | CCCC1CCC(C)C1 | c1nn[nH]n1 | 130.107 | 26.5676 | -1.629 | 6 | 2 |
203 | 8.94272 | 3.37005 | 2.48533 | 0.8398 | 51.11 | -0.2183 | 0.025 | 0.2434 | 512.5694 | 0.097541 | -269.263476 | -269.25813 | -269.257186 | -269.292093 | 19.399 | CC1=COC=C1 | Cc1ccoc1 | false | CC1CCCC1 | c1ccoc1 | 82.102 | 23.445 | 1.58802 | 1 | 0 |
36,377 | 3.77877 | 0.95348 | 0.86332 | 5.6781 | 69.78 | -0.2853 | 0.0285 | 0.3139 | 1,323.4378 | 0.123197 | -437.848186 | -437.839724 | -437.83878 | -437.882379 | 30.023 | N#CCC1OC1C1CO1 | N#CCC1OC1C1CO1 | true | CCCC1CC1C1CC1 | C1OC1C1CO1 | 125.127 | 28.631 | 0.06628 | 3 | 0 |
91,099 | 2.66524 | 1.66674 | 1.5134 | 2.9407 | 76.86 | -0.2177 | 0.0601 | 0.2778 | 981.933 | 0.173668 | -403.110413 | -403.103011 | -403.102067 | -403.141924 | 30.444 | OC1CC2C3CN3CC12 | OC1CC2C1CN1CC21 | false | CC1CC2C1CC1CC12 | C1CC2C1CN1CC21 | 125.171 | 32.9648 | -0.3188 | 2 | 1 |
32,416 | 2.83702 | 1.21152 | 0.918 | 1.2613 | 87.47 | -0.1851 | 0.0534 | 0.2385 | 1,345.9241 | 0.182665 | -383.314789 | -383.304495 | -383.30355 | -383.350563 | 37.366 | CCC1=CNC(C)=C1N | CCc1c[nH]c(C)c1N | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 124.187 | 39.3201 | 1.46772 | 1 | 2 |
26,934 | 2.52417 | 1.65099 | 0.99964 | 4.1321 | 71.91 | -0.1881 | -0.0253 | 0.1628 | 1,101.5663 | 0.113812 | -454.002034 | -453.994007 | -453.993063 | -454.034241 | 30.55 | NC1=CNC(O)=C1C=O | Nc1c[nH]c(O)c1C=O | false | CCC1C(C)CCC1C | c1cc[nH]c1 | 126.115 | 32.2574 | 0.115 | 3 | 3 |
54,999 | 2.39177 | 1.15332 | 1.10554 | 3.1621 | 77.4 | -0.2415 | -0.0336 | 0.2079 | 1,251.1131 | 0.156126 | -423.058642 | -423.048771 | -423.047827 | -423.094377 | 35.225 | CC(=O)C1CC1C(C)=O | CC(=O)C1CC1C(C)=O | true | CC(C)C1CC1C(C)C | C1CC1 | 126.155 | 32.959 | 0.8005 | 2 | 0 |
119,524 | 4.31489 | 0.93295 | 0.8504 | 1.7205 | 83.14 | -0.2414 | 0.0048 | 0.2461 | 1,442.4517 | 0.182181 | -387.089813 | -387.080966 | -387.080022 | -387.123716 | 33.725 | CCCC12CC=CC1O2 | CCCC12CC=CC1O2 | true | CCCC12CCCC1C2 | C1=CC2OC2C1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
30,749 | 3.09911 | 1.25239 | 0.93922 | 0.573 | 76.54 | -0.1813 | 0.0373 | 0.2186 | 1,264.3937 | 0.146763 | -439.099903 | -439.090307 | -439.089363 | -439.134491 | 34.315 | COC1=C(N)C(C)=CO1 | COc1occ(C)c1N | false | CCC1CCC(C)C1C | c1ccoc1 | 127.143 | 34.4094 | 1.17882 | 3 | 1 |
96,172 | 2.61213 | 1.4514 | 1.01705 | 1.8337 | 70.49 | -0.2493 | 0.0629 | 0.3122 | 1,156.6198 | 0.160355 | -460.134367 | -460.12635 | -460.125406 | -460.166707 | 31.436 | OC1COCC2OC2C1 | OC1COCC2OC2C1 | true | CC1CCCC2CC2C1 | C1COCC2OC2C1 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
114,620 | 2.11615 | 1.27139 | 0.93477 | 0.2994 | 92.87 | -0.2402 | 0.0807 | 0.3209 | 1,419.7346 | 0.228548 | -352.341776 | -352.331721 | -352.330777 | -352.376785 | 38.282 | CCC1CC2CC12CC | CCC1CC2CC12CC | true | CCC1CC2CC12CC | C1CC2CC12 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
115,762 | 3.76936 | 0.85861 | 0.74171 | 5.4955 | 72.8 | -0.2626 | 0.028 | 0.2906 | 1,481.3161 | 0.146845 | -439.068349 | -439.058904 | -439.05796 | -439.103952 | 32.797 | OCC1COC1CC#N | N#CCC1OCC1CO | false | CCCC1CCC1CC | C1COC1 | 127.143 | 30.5458 | -0.09262 | 3 | 1 |
65,140 | 3.33198 | 1.29335 | 1.20294 | 0.9047 | 78.5 | -0.2254 | 0.0612 | 0.2866 | 1,123.9047 | 0.171251 | -403.07193 | -403.063704 | -403.06276 | -403.105085 | 32.684 | OC1(CC1)C1C2CCN12 | OC1(C2C3CCN32)CC1 | false | CC1(C2C3CCC32)CC1 | C1CC1C1C2CCN21 | 125.171 | 33.0828 | -0.0322 | 2 | 1 |
42,142 | 1.86733 | 1.78844 | 1.04298 | 1.392 | 81.32 | -0.2391 | 0.0792 | 0.3183 | 1,219.5707 | 0.208161 | -425.408339 | -425.399612 | -425.398667 | -425.441358 | 34.31 | C1CCOCCCOC1 | C1CCOCCCOC1 | true | C1CCCCCCCC1 | C1CCOCCCOC1 | 130.187 | 35.489 | 1.2035 | 2 | 0 |
63,686 | 3.94083 | 0.78575 | 0.75782 | 4.3524 | 78.56 | -0.2559 | 0.026 | 0.2819 | 1,588.4247 | 0.167919 | -440.268704 | -440.258446 | -440.257502 | -440.304792 | 36.301 | CC1(C)OC1COC=N | CC1(C)OC1COC=N | true | CCCCC1CC1(C)C | C1CO1 | 129.159 | 33.6877 | 0.78747 | 3 | 1 |
83,085 | 2.6701 | 1.78679 | 1.59406 | 1.5564 | 61 | -0.2384 | -0.0505 | 0.1878 | 870.0119 | 0.101753 | -473.805892 | -473.798872 | -473.797927 | -473.837198 | 26.901 | OC1C2OC=NC1C2=O | O=C1C2N=COC1C2O | false | CC1C2CCCC1C2C | O=C1C2CC1OC=N2 | 127.099 | 28.1668 | -1.2743 | 4 | 1 |
3,073 | 9.90457 | 1.07794 | 1.03206 | 2.38 | 62.22 | -0.2558 | 0.085 | 0.3407 | 1,152.4958 | 0.146546 | -346.820834 | -346.812737 | -346.811792 | -346.853967 | 27.672 | CCOCC1CO1 | CCOCC1CO1 | true | CCCCC1CC1 | C1CO1 | 102.133 | 26.233 | 0.4217 | 2 | 0 |
92,620 | 3.49773 | 1.1143 | 0.93926 | 0.2014 | 91.96 | -0.2898 | 0.0751 | 0.3649 | 1,372.5688 | 0.232708 | -352.399339 | -352.39081 | -352.389866 | -352.432558 | 34.494 | CC1CC2CCCC2C1 | CC1CC2CCCC2C1 | true | CC1CC2CCCC2C1 | C1CC2CCCC2C1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
37,261 | 3.19367 | 2.14092 | 1.69908 | 2.0821 | 72.4 | -0.2189 | 0.069 | 0.2879 | 826.3715 | 0.138938 | -384.611486 | -384.605724 | -384.60478 | -384.641203 | 25.436 | O1C2C1C1C3C4C2C4C13 | O1C2C1C1C3C4C2C4C13 | true | C1C2C1C1C3C4C2C4C13 | O1C2C1C1C3C4C2C4C13 | 120.151 | 29.601 | 0.5054 | 1 | 0 |
79,056 | 2.40328 | 1.85004 | 1.39842 | 0.3233 | 86.76 | -0.2079 | 0.0249 | 0.2328 | 1,038.4167 | 0.183551 | -349.93792 | -349.929929 | -349.928984 | -349.969879 | 32.449 | CC1C2C3C=C(C)C1C23 | CC1=CC2C3C(C)C1C23 | false | CC1CC2C3C(C)C1C23 | C1=CC2C3CC1C23 | 120.195 | 36.881 | 2.0744 | 0 | 0 |
82,089 | 2.59491 | 1.5966 | 1.18661 | 6.6754 | 67.66 | -0.2407 | 0.0319 | 0.2726 | 1,042.3336 | 0.138048 | -455.1279 | -455.120189 | -455.119245 | -455.160382 | 29.856 | [NH3+]C1C2NC2C1C([O-])=O | [NH3+]C1C2NC2C1C(=O)[O-] | false | CC(C)C1C(C)C2CC21 | C1CC2NC12 | 128.131 | 25.8848 | -3.683 | 3 | 2 |
117,068 | 4.57354 | 0.72111 | 0.63016 | 2.3846 | 71.16 | -0.2409 | -0.0614 | 0.1795 | 1,735.4699 | 0.145005 | -476.265038 | -476.254386 | -476.253442 | -476.302228 | 35.713 | CNC(=O)C(=O)CCO | CNC(=O)C(=O)CCO | true | CCCC(C)C(C)CC | 131.131 | 30.7765 | -1.3161 | 3 | 2 | |
14,800 | 13.04886 | 0.51836 | 0.50807 | 0.0001 | 77.52 | -0.2507 | 0.0898 | 0.3404 | 2,197.499 | 0.197823 | -387.320603 | -387.309962 | -387.309018 | -387.357336 | 35.565 | COCCCCOC | COCCCCOC | true | CCCCCCCC | 118.176 | 32.986 | 1.0594 | 2 | 0 | |
13,523 | 3.34544 | 1.61301 | 1.3395 | 5.0314 | 64.97 | -0.2446 | 0.0136 | 0.2582 | 964.818 | 0.142662 | -401.014906 | -401.007056 | -401.006112 | -401.047391 | 28.534 | C[NH+]1CCC1C([O-])=O | C[NH+]1CCC1C(=O)[O-] | false | CC(C)C1CCC1C | C1C[NH2+]C1 | 115.132 | 25.1657 | -2.9767 | 2 | 1 |
70,755 | 2.3323 | 1.53643 | 1.14582 | 1.1564 | 85.11 | -0.2438 | 0.0807 | 0.3245 | 1,179.7246 | 0.207897 | -388.29781 | -388.289325 | -388.288381 | -388.330167 | 34.945 | OC12CC1CCCCC2 | OC12CCCCCC1C2 | false | CC12CCCCCC1C2 | C1CCC2CC2CC1 | 126.199 | 36.1418 | 1.7015 | 1 | 1 |
86,802 | 4.33547 | 0.72628 | 0.69416 | 2.7181 | 79.63 | -0.2415 | -0.0086 | 0.2329 | 1,684.604 | 0.179894 | -424.238204 | -424.228048 | -424.227104 | -424.274863 | 36.458 | CC(=O)CC1CC(O)C1 | CC(=O)CC1CC(O)C1 | true | CC(C)CC1CC(C)C1 | C1CCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
109,683 | 2.91323 | 0.97491 | 0.90105 | 2.182 | 82.46 | -0.23 | 0.0468 | 0.2768 | 1,468.0606 | 0.202826 | -425.41611 | -425.405154 | -425.40421 | -425.451946 | 40.456 | CCC1C(O)C1(O)CC | CCC1C(O)C1(O)CC | true | CCC1C(C)C1(C)CC | C1CC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
90,617 | 4.01646 | 1.19433 | 1.10973 | 1.6274 | 82.35 | -0.2425 | 0.078 | 0.3204 | 1,203.6117 | 0.181736 | -387.043369 | -387.034921 | -387.033977 | -387.075953 | 33.462 | CC1CC2C1C1OC21C | CC1CC2C1C1OC21C | true | CC1CC2C1C1CC21C | C1CC2C1C1OC21 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
119,888 | 4.23244 | 0.8963 | 0.76843 | 0.4956 | 81.73 | -0.2105 | 0.034 | 0.2445 | 1,536.3642 | 0.184372 | -420.41968 | -420.410568 | -420.409624 | -420.454011 | 33.78 | CCOC1=NCCNC1 | CCOC1=NCCNC1 | true | CCCC1CCCCC1 | C1=NCCNC1 | 128.175 | 36.7977 | 0.0246 | 3 | 1 |
25,717 | 2.65053 | 1.54838 | 0.98933 | 2.3461 | 74.6 | -0.2534 | -0.0571 | 0.1963 | 1,150.9152 | 0.123326 | -437.952638 | -437.943945 | -437.943001 | -437.986605 | 30.574 | CC(=O)C1=C(C)N=CO1 | CC(=O)c1ocnc1C | false | CC(C)C1CCCC1C | c1cocn1 | 125.127 | 31.2445 | 1.18562 | 3 | 0 |
42,793 | 2.40626 | 1.74376 | 1.38682 | 3.5326 | 69.39 | -0.2442 | -0.0465 | 0.1977 | 967.6625 | 0.125793 | -437.898243 | -437.890972 | -437.890028 | -437.930193 | 27.998 | O=C1C2CCC(=O)C1N2 | O=C1CCC2NC1C2=O | false | CC1CCC2CC1C2C | O=C1CCC2NC1C2=O | 125.127 | 29.9597 | -0.7412 | 3 | 1 |
108,989 | 2.67922 | 1.44501 | 1.1807 | 1.2939 | 84.02 | -0.2169 | 0.0185 | 0.2354 | 1,152.4318 | 0.182418 | -387.065532 | -387.056745 | -387.055801 | -387.098935 | 34.376 | CCC1=CC2CC1(O)C2 | CCC1=CC2CC1(O)C2 | true | CCC1CC2CC1(C)C2 | C1=CC2CC1C2 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
87,452 | 2.73247 | 1.3629 | 1.24558 | 1.2385 | 83.77 | -0.2499 | 0.0784 | 0.3282 | 1,144.1776 | 0.18189 | -387.026237 | -387.017582 | -387.016637 | -387.058983 | 34.445 | CC1CC11C2CC1(O)C2 | CC1CC12C1CC2(O)C1 | false | CC1CC12C1CC2(C)C1 | C1C2CC1C21CC1 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
37,272 | 3.72386 | 2.01967 | 1.9286 | 3.1297 | 68.47 | -0.2361 | 0.0575 | 0.2936 | 771.5338 | 0.12731 | -400.651633 | -400.646249 | -400.645305 | -400.681037 | 23.705 | O1C2C1C1C3C4C(C23)N14 | O1C2C1C1C3C2C2C3N12 | false | C1C2C1C1C3C2C2C1C32 | O1C2C1C1C3C2C2C3N12 | 121.139 | 28.844 | -0.5516 | 2 | 0 |
9,711 | 3.29914 | 1.7976 | 1.63025 | 1.5736 | 72.19 | -0.2449 | 0.0065 | 0.2514 | 876.2298 | 0.128607 | -346.570768 | -346.562881 | -346.561937 | -346.602804 | 29.693 | CC1(OCC=C1)C#C | C#CC1(C)C=CCO1 | false | CCC1(C)CCCC1 | C1=CCOC1 | 108.14 | 32.33 | 0.9647 | 1 | 0 |
62,415 | 2.53021 | 1.52519 | 1.37513 | 3.6693 | 71.9 | -0.2459 | -0.0245 | 0.2214 | 1,000.1999 | 0.111337 | -416.734713 | -416.72634 | -416.725396 | -416.767473 | 31.398 | NC1(C#C)C2CN2C1=O | C#CC1(N)C(=O)N2CC21 | false | CCC1(C)C(C)C2CC21 | O=C1CC2CN12 | 122.127 | 31.2524 | -1.4585 | 2 | 1 |
120,546 | 5.36294 | 0.60011 | 0.58163 | 0.8585 | 91.17 | -0.2496 | 0.0881 | 0.3377 | 2,050.6554 | 0.227756 | -389.478469 | -389.467762 | -389.466818 | -389.515124 | 38.711 | CCC1CC(COC)C1 | CCC1CC(COC)C1 | true | CCCC1CC(CC)C1 | C1CCC1 | 128.215 | 38.381 | 2.069 | 1 | 0 |
15,840 | 5.59899 | 1.00601 | 0.94921 | 2.6125 | 68.65 | -0.2379 | 0.0746 | 0.3125 | 1,273.2084 | 0.165045 | -402.15469 | -402.145734 | -402.14479 | -402.188623 | 31.98 | COCC(O)C1CN1 | COCC(O)C1CN1 | true | CCCC(C)C1CC1 | C1CN1 | 117.148 | 29.6735 | -1.0345 | 3 | 2 |
17,032 | 4.48383 | 1.58956 | 1.3452 | 1.2547 | 63.54 | -0.2584 | 0.0285 | 0.2868 | 891.4301 | 0.106028 | -382.427228 | -382.420443 | -382.419498 | -382.458042 | 26.616 | OC1C2OC1C2C#C | C#CC1C2OC1C2O | false | CCC1C2CC1C2C | C1C2CC1O2 | 110.112 | 26.9908 | -0.6223 | 2 | 1 |
38,675 | 2.52325 | 1.86703 | 1.42936 | 1.6687 | 80.73 | -0.251 | 0.0793 | 0.3303 | 998.4249 | 0.186152 | -387.075878 | -387.068763 | -387.067819 | -387.106959 | 29.881 | C1C2CC1CC1OC1C2 | C1C2CC1CC1OC1C2 | true | C1C2CC1CC1CC1C2 | C1C2CC1CC1OC1C2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
45,826 | 2.66108 | 1.8642 | 1.23974 | 1.0697 | 70.63 | -0.2334 | -0.0252 | 0.2082 | 977.9473 | 0.128227 | -434.085569 | -434.078541 | -434.077597 | -434.117278 | 27.1 | O=C1NC=NC2CNC12 | O=C1NC=NC2CNC12 | true | CC1CCCC2CCC12 | O=C1NC=NC2CNC12 | 125.131 | 32.2134 | -1.5151 | 3 | 2 |
59,424 | 3.09931 | 1.02851 | 0.90504 | 1.7124 | 86.29 | -0.2533 | 0.0769 | 0.3302 | 1,429.1286 | 0.204171 | -388.274882 | -388.265073 | -388.264129 | -388.309753 | 36.956 | CC(C)C1OC11CCC1 | CC(C)C1OC12CCC2 | false | CC(C)C1CC12CCC2 | C1CC2(C1)CO2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
93,324 | 2.08445 | 1.00175 | 0.74348 | 1.8867 | 75.42 | -0.2689 | -0.0577 | 0.2112 | 1,479.853 | 0.120444 | -434.100822 | -434.089193 | -434.088249 | -434.139852 | 37.319 | [NH3+]C1C[N-]C(=O)C1C#N | N#CC1C(=O)[N-]CC1[NH3+] | false | CCC1C(C)CCC1C | O=C1CCC[N-]1 | 125.131 | 29.0121 | -1.34942 | 2 | 1 |
67,633 | 2.41601 | 1.90297 | 1.56425 | 1.8074 | 81.55 | -0.214 | 0.0852 | 0.2992 | 982.8614 | 0.171585 | -365.967673 | -365.959814 | -365.95887 | -365.999512 | 31.437 | CC12C3C4N3CC1C24C | CC12C3C4N3CC1C42C | false | CC12C3C4CC1C2(C)C43 | C1C2C3C2C2C3N12 | 121.183 | 33.986 | 0.7088 | 1 | 0 |
112,614 | 3.64801 | 0.84227 | 0.80714 | 1.6218 | 82.83 | -0.2435 | 0.0694 | 0.3129 | 1,566.8325 | 0.203243 | -425.411431 | -425.400985 | -425.400041 | -425.446801 | 38.846 | CCC1(O)CC(C1)OC | CCC1(O)CC(OC)C1 | false | CCC1CC(C)(CC)C1 | C1CCC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
23,874 | 3.06645 | 1.76273 | 1.42296 | 2.0789 | 40.76 | -0.3327 | -0.0105 | 0.3222 | 817.7646 | 0.055896 | -544.965185 | -544.957689 | -544.956745 | -544.99759 | 25.742 | OC(C#N)C(F)(F)F | N#CC(O)C(F)(F)F | false | CCC(C)C(C)(C)C | 125.049 | 17.6748 | 0.43318 | 2 | 1 | |
54,067 | 2.24002 | 1.15306 | 0.89602 | 1.9718 | 69.26 | -0.2803 | -0.0579 | 0.2225 | 1,303.4086 | 0.108896 | -453.956817 | -453.946863 | -453.945919 | -453.993911 | 32.679 | CC(=O)C(OC=N)C#N | CC(=O)C(C#N)OC=N | false | CCCC(CC)C(C)C | 126.115 | 29.9507 | 0.09125 | 4 | 1 | |
5,576 | 3.33201 | 1.8526 | 1.21113 | 3.0144 | 72.59 | -0.171 | 0.039 | 0.21 | 994.5385 | 0.143466 | -360.07981 | -360.071391 | -360.070446 | -360.11304 | 30.003 | CNC1=C(C)NC=N1 | CNc1nc[nH]c1C | false | CCC1CCCC1C | c1c[nH]cn1 | 111.148 | 32.8714 | 0.75982 | 2 | 2 |
128,177 | 2.93354 | 1.2724 | 0.89388 | 5.6951 | 72.54 | -0.2387 | -0.0852 | 0.1535 | 1,219.4299 | 0.099828 | -469.979202 | -469.970755 | -469.969811 | -470.012982 | 29.022 | CNC1=C(ON=N1)C=O | CNc1nnoc1C=O | false | CCC1CCCC1CC | c1conn1 | 127.103 | 29.2322 | -0.0762 | 5 | 1 |
104,454 | 3.03591 | 1.14326 | 1.03286 | 1.9682 | 81.25 | -0.2392 | 0.062 | 0.3012 | 1,289.8154 | 0.206257 | -425.442389 | -425.433014 | -425.43207 | -425.475983 | 36.723 | CCC1(O)CCOCC1 | CCC1(O)CCOCC1 | true | CCC1(C)CCCCC1 | C1CCOCC1 | 130.187 | 35.2938 | 0.9379 | 2 | 1 |
130,379 | 7.19493 | 0.83921 | 0.75707 | 8.3597 | 67.18 | -0.2281 | -0.0318 | 0.1963 | 1,385.4664 | 0.090142 | -486.098629 | -486.090577 | -486.089633 | -486.131692 | 28.63 | NC=NC1=NOC(=O)N1 | NC=Nc1noc(=O)[nH]1 | false | CCCC1CCC(C)C1 | O=c1[nH]cno1 | 128.091 | 29.4631 | -1.0186 | 4 | 2 |
29,523 | 3.00108 | 1.57397 | 1.05502 | 1.6708 | 79.96 | -0.1679 | 0.0546 | 0.2225 | 1,116.0723 | 0.151655 | -398.144253 | -398.136191 | -398.135247 | -398.176495 | 31.353 | NC1=CNC2=C1NCC2 | Nc1c[nH]c2c1NCC2 | false | CC1CCC2CCCC12 | c1cc2c([nH]1)CCN2 | 123.159 | 37.3988 | 0.5649 | 2 | 3 |
20,473 | 6.58095 | 1.51489 | 1.34091 | 2.2238 | 56.48 | -0.2865 | -0.0419 | 0.2446 | 860.9316 | 0.084869 | -414.628264 | -414.622069 | -414.621125 | -414.659358 | 21.802 | C1OC1C1=NC=NO1 | c1noc(C2CO2)n1 | false | C1CCC(C2CC2)C1 | c1noc(C2CO2)n1 | 112.088 | 22.991 | 0.1409 | 4 | 0 |
29,154 | 3.1259 | 1.43177 | 0.98514 | 6.0923 | 74.68 | -0.1872 | -0.0243 | 0.1628 | 1,122.8816 | 0.115541 | -450.178368 | -450.170401 | -450.169457 | -450.210727 | 30.559 | NC1=CNC(=N)C([O-])=[NH+]1 | N=c1[nH]cc(N)[nH+]c1[O-] | false | CC1CCC(C)C(C)C1 | N=c1c[nH+]cc[nH]1 | 126.119 | 27.0615 | -2.03593 | 3 | 3 |
81,110 | 2.5361 | 1.72915 | 1.26207 | 4.5176 | 77.15 | -0.2412 | -0.0184 | 0.2228 | 1,017.8136 | 0.137263 | -380.835939 | -380.828335 | -380.82739 | -380.867754 | 30.035 | CC1C2NC1(C=C2)C#N | CC1C2C=CC1(C#N)N2 | false | CCC12CCC(C1)C2C | C1=CC2CC1N2 | 120.155 | 33.5717 | 0.42648 | 2 | 1 |
40,028 | 3.47016 | 1.54928 | 1.45067 | 1.6279 | 77.73 | -0.2194 | 0.0857 | 0.305 | 976.4217 | 0.161049 | -385.839216 | -385.83242 | -385.831476 | -385.870218 | 28.636 | C1CC11CC2OC3C2C13 | C1CC12CC1OC3C1C32 | false | C1C2CC3(CC3)C3C1C23 | C1CC12CC1OC3C1C32 | 122.167 | 31.925 | 1.1837 | 1 | 0 |
1,784 | 4.84348 | 1.70169 | 1.54551 | 1.3572 | 67.94 | -0.2588 | 0.0756 | 0.3343 | 885.5736 | 0.170089 | -310.907666 | -310.899076 | -310.898131 | -310.939975 | 31.458 | CC1CC1(C)CO | CC1CC1(C)CO | true | CCC1(C)CC1C | C1CC1 | 100.161 | 28.9738 | 1.0248 | 1 | 1 |
58,076 | 1.77944 | 1.6599 | 1.11908 | 4.6862 | 77.79 | -0.2839 | 0.0148 | 0.2987 | 1,166.9938 | 0.143499 | -401.924366 | -401.913778 | -401.912834 | -401.959398 | 38.224 | CC(O)C(C)(C#C)C#N | C#CC(C)(C#N)C(C)O | false | CCC(C)(CC)C(C)C | 123.155 | 34.2338 | 0.53028 | 2 | 1 | |
55,256 | 2.93015 | 1.77571 | 1.44721 | 2.7472 | 59.56 | -0.2542 | 0.0054 | 0.2595 | 903.9034 | 0.114741 | -491.115193 | -491.108086 | -491.107142 | -491.146528 | 28.047 | [O-]C(=O)C1CNC(=[NH2+])O1 | [NH2+]=C1NCC(C(=O)[O-])O1 | false | CC1CCC(C(C)C)C1 | [NH2+]=C1NCCO1 | 130.103 | 24.8151 | -4.1602 | 3 | 2 |
126,337 | 1.96148 | 1.74162 | 0.9861 | 3.2993 | 78.65 | -0.2607 | -0.0349 | 0.2258 | 1,177.5656 | 0.123374 | -400.716891 | -400.708395 | -400.70745 | -400.75052 | 31.118 | CCC1=CON=C1C#C | C#Cc1nocc1CC | false | CCC1CCCC1CC | c1cnoc1 | 121.139 | 33.816 | 1.2183 | 2 | 0 |
87,170 | 3.50655 | 1.03252 | 0.92732 | 2.2218 | 78.52 | -0.2321 | 0.0643 | 0.2964 | 1,336.1361 | 0.181559 | -424.190306 | -424.181114 | -424.18017 | -424.224313 | 35.565 | OC1CC1(O)C1CCC1 | OC1CC1(O)C1CCC1 | true | CC1CC1(C)C1CCC1 | C1CC(C2CC2)C1 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
56,950 | 2.24872 | 1.25538 | 0.97598 | 5.7844 | 70.27 | -0.3059 | -0.0057 | 0.3003 | 1,209.0362 | 0.111941 | -416.809549 | -416.800657 | -416.799712 | -416.844014 | 31.454 | OC(C#N)C1CC1C#N | N#CC(O)C1CC1C#N | false | CCC(C)C1CC1CC | C1CC1 | 122.127 | 28.8298 | 0.03056 | 3 | 1 |
89,973 | 3.43001 | 1.22223 | 1.05541 | 3.726 | 74.65 | -0.2314 | 0.0172 | 0.2487 | 1,190.2021 | 0.147421 | -439.084606 | -439.075806 | -439.074862 | -439.118695 | 31.154 | CN1CC2(CCO2)C1=O | CN1CC2(CCO2)C1=O | true | CC1CC2(CCC2)C1C | O=C1NCC12CCO2 | 127.143 | 30.937 | -0.3825 | 2 | 0 |
16,708 | 3.03834 | 2.188 | 1.75775 | 2.6516 | 63.68 | -0.2487 | -0.0149 | 0.2338 | 808.4904 | 0.130953 | -383.731433 | -383.724556 | -383.723612 | -383.762428 | 26.411 | CC1CC2OC1C2=O | CC1CC2OC1C2=O | true | CC1CC2CC1C2C | O=C1C2CCC1O2 | 112.128 | 27.449 | 0.3627 | 2 | 0 |
17,289 | 3.05156 | 2.41239 | 1.84398 | 1.6665 | 73.87 | -0.2182 | 0.0762 | 0.2943 | 816.6142 | 0.166534 | -327.859402 | -327.852465 | -327.851521 | -327.889873 | 28.493 | CC12CCC1N1CC21 | CC12CCC1N1CC12 | false | CC12CCC1C1CC12 | C1CC2C1C1CN21 | 109.172 | 31.623 | 0.8529 | 1 | 0 |
125,190 | 3.50288 | 1.63257 | 1.12136 | 3.397 | 69.05 | -0.2282 | -0.0673 | 0.1608 | 990.9777 | 0.089113 | -452.716595 | -452.709528 | -452.708583 | -452.748289 | 26.219 | CC1=C2N=NOC2=CO1 | Cc1occ2onnc12 | false | CC1CCC2CCCC12 | c1occ2onnc12 | 124.099 | 28.807 | 1.12422 | 4 | 0 |
89,147 | 2.20558 | 1.67536 | 1.4203 | 2.5409 | 77.72 | -0.2419 | 0.0592 | 0.3011 | 1,055.7099 | 0.182532 | -424.199982 | -424.191363 | -424.190419 | -424.232406 | 34.845 | CC12CC(O)C1CC2O | CC12CC(O)C1CC2O | true | CC1CC2(C)C(C)CC12 | C1CC2CCC12 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
65,808 | 2.77695 | 1.12337 | 0.98679 | 3.0024 | 82.19 | -0.2396 | 0.0274 | 0.267 | 1,295.97 | 0.182735 | -383.26626 | -383.256828 | -383.255884 | -383.300873 | 35.516 | CC1(CCC1)NCC#N | CC1(NCC#N)CCC1 | false | CCCCC1(C)CCC1 | C1CCC1 | 124.187 | 35.8717 | 1.04218 | 2 | 1 |
77,233 | 3.24832 | 1.05853 | 0.89496 | 2.1557 | 73.29 | -0.2405 | -0.0409 | 0.1996 | 1,294.1866 | 0.145338 | -439.079107 | -439.06977 | -439.068826 | -439.114283 | 32.715 | CC1C(NC1C=O)C=O | CC1C(C=O)NC1C=O | false | CCC1CC(CC)C1C | C1CNC1 | 127.143 | 32.0037 | -0.6393 | 3 | 1 |
86,354 | 2.54513 | 1.17935 | 0.90544 | 1.1736 | 84.13 | -0.2415 | 0.052 | 0.2935 | 1,346.3293 | 0.179974 | -387.048777 | -387.03875 | -387.037805 | -387.084115 | 37.038 | CC1OC(C)C1CC#C | C#CCC1C(C)OC1C | false | CCCC1C(C)CC1C | C1COC1 | 124.183 | 36.949 | 1.4331 | 1 | 0 |
121,016 | 2.76705 | 1.27423 | 0.95448 | 3.5782 | 75.07 | -0.232 | -0.0214 | 0.2106 | 1,228.8553 | 0.148257 | -439.126004 | -439.117268 | -439.116324 | -439.160356 | 31.724 | OCCN1CC=CC1=O | O=C1C=CCN1CCO | false | CCCC1CCCC1C | O=C1C=CCN1 | 127.143 | 32.8058 | -0.6229 | 2 | 1 |
21,617 | 7.43451 | 1.37736 | 1.16277 | 2.9842 | 61.54 | -0.2468 | -0.0326 | 0.2142 | 935.297 | 0.07236 | -393.552184 | -393.545393 | -393.544449 | -393.582962 | 25.178 | NC1=NC(=NO1)C#C | C#Cc1noc(N)n1 | false | CCC1CCC(C)C1 | c1ncon1 | 109.088 | 26.6454 | -0.3669 | 4 | 1 |
31,717 | 4.42954 | 0.89527 | 0.77487 | 2.4789 | 84.56 | -0.1733 | 0.0447 | 0.218 | 1,531.181 | 0.172074 | -399.373298 | -399.363688 | -399.362744 | -399.408626 | 34.957 | CCC1=NC(NC)=CN1 | CCc1nc(NC)c[nH]1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 125.175 | 37.5124 | 1.0138 | 2 | 2 |
122,336 | 4.87939 | 0.79201 | 0.7188 | 2.0939 | 73.9 | -0.2195 | 0.0551 | 0.2746 | 1,584.1848 | 0.160871 | -456.352664 | -456.343646 | -456.342702 | -456.387538 | 32.47 | OCCOC1=NCCN1 | OCCOC1=NCCN1 | true | CCCCC1CCCC1 | C1=NCCN1 | 130.147 | 33.3425 | -1.0455 | 4 | 2 |
127,964 | 3.04825 | 1.41842 | 0.97379 | 3.5361 | 67.07 | -0.2941 | -0.0862 | 0.2079 | 1,121.0609 | 0.087674 | -489.879956 | -489.871991 | -489.871047 | -489.913614 | 27.518 | CN=C1OC(=O)ON=C1 | CN=c1cnoc(=O)o1 | false | CCC1CCCC(C)C1 | N=c1cnoc(=O)o1 | 128.087 | 26.526 | -0.8417 | 5 | 0 |
99,708 | 2.02235 | 1.08169 | 0.77032 | 1.6063 | 87.63 | -0.2429 | 0.0572 | 0.3001 | 1,569.7181 | 0.179846 | -387.047517 | -387.036736 | -387.035792 | -387.085159 | 37.247 | CCC(C#CC)C1CO1 | CC#CC(CC)C1CO1 | false | CCCC(CC)C1CC1 | C1CO1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
94,629 | 3.76146 | 0.82597 | 0.72984 | 1.1836 | 85.63 | -0.249 | 0.0348 | 0.2838 | 1,596.4229 | 0.1801 | -387.034823 | -387.024888 | -387.023944 | -387.07039 | 36.335 | CC1CCC1OCC#C | C#CCOC1CCC1C | false | CCCCC1CCC1C | C1CCC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
17,310 | 2.57044 | 2.38093 | 1.64233 | 0.2874 | 78.4 | -0.1996 | 0.0831 | 0.2827 | 901.7261 | 0.176767 | -311.79557 | -311.787664 | -311.78672 | -311.827226 | 31.265 | CC1C2C3CC3C12C | CC1C2C3CC3C12C | true | CC1C2C3CC3C12C | C1C2C1C1CC21 | 108.184 | 32.358 | 1.9083 | 0 | 0 |
129,554 | 3.26533 | 1.21032 | 1.01801 | 3.1981 | 64.92 | -0.2675 | -0.075 | 0.1925 | 1,129.6795 | 0.088016 | -448.817175 | -448.809047 | -448.808103 | -448.850953 | 28.827 | NC(C#C)C1=NON=N1 | C#CC(N)c1nnon1 | false | CCC(C)C1CCCC1 | c1nnon1 | 124.103 | 27.8544 | -0.9024 | 5 | 1 |
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