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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
74,424 | 2.90302 | 1.41701 | 1.09917 | 3.8515 | 75.38 | -0.2372 | -0.0498 | 0.1874 | 1,117.9868 | 0.1348 | -421.845775 | -421.837309 | -421.836365 | -421.878695 | 32.052 | CC1=CC2(O)CC2C1=O | CC1=CC2(O)CC2C1=O | true | CC1CC2(C)CC2C1C | O=C1C=CC2CC12 | 124.139 | 31.8208 | 0.2664 | 2 | 1 |
10,952 | 4.96298 | 1.23518 | 1.11797 | 1.1143 | 75.44 | -0.2425 | 0.0798 | 0.3223 | 1,126.6964 | 0.176752 | -348.974373 | -348.965918 | -348.964974 | -349.00702 | 32.088 | CC12CC1C(CO)C2 | CC12CC(CO)C1C2 | false | CCC1CC2(C)CC12 | C1CC2CC12 | 112.172 | 31.4068 | 1.0248 | 1 | 1 |
89,090 | 4.22477 | 0.63096 | 0.59038 | 2.7689 | 77.25 | -0.2561 | 0.0151 | 0.2712 | 1,848.1295 | 0.158023 | -419.184617 | -419.174717 | -419.173773 | -419.221027 | 34.425 | CC1OC1CNCC#N | CC1OC1CNCC#N | true | CCCCCC1CC1C | C1CO1 | 126.159 | 32.8177 | -0.11312 | 3 | 1 |
50,607 | 2.39473 | 1.64328 | 0.99165 | 3.8511 | 83.44 | -0.2118 | -0.0288 | 0.183 | 1,145.6242 | 0.12383 | -400.748774 | -400.740281 | -400.739337 | -400.782373 | 30.838 | O=CN1CCC=C1C#C | C#CC1=CCCN1C=O | false | CCC1CCCC1CC | C1=CNCC1 | 121.139 | 34.303 | 0.3656 | 1 | 0 |
60,342 | 2.8911 | 0.72651 | 0.68382 | 1.3814 | 92.7 | -0.2613 | 0.0706 | 0.332 | 1,860.5452 | 0.24862 | -390.70955 | -390.697517 | -390.696572 | -390.746938 | 44.993 | CC(O)CCC(C)(C)C | CC(O)CCC(C)(C)C | true | CC(C)CCC(C)(C)C | 130.231 | 40.3698 | 2.1935 | 1 | 1 | |
60,054 | 2.73584 | 1.00382 | 0.86682 | 2.3096 | 82.15 | -0.2419 | 0.0599 | 0.3018 | 1,469.2408 | 0.203349 | -425.417506 | -425.406937 | -425.405993 | -425.452851 | 40.013 | CC(O)CC1(O)CC1C | CC(O)CC1(O)CC1C | true | CC(C)CC1(C)CC1C | C1CC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
45,997 | 4.71952 | 0.93315 | 0.83359 | 3.5932 | 83.69 | -0.2361 | -0.0465 | 0.1896 | 1,364.2508 | 0.149011 | -401.962323 | -401.95419 | -401.953246 | -401.996038 | 30.21 | O=C1CCC(=C1)C1CN1 | O=C1C=C(C2CN2)CC1 | false | CC1CCC(C2CC2)C1 | O=C1C=C(C2CN2)CC1 | 123.155 | 34.1147 | 0.2475 | 2 | 1 |
100,773 | 2.32868 | 1.0566 | 0.77512 | 2.0154 | 81.79 | -0.2637 | 0.0737 | 0.3374 | 1,510.8897 | 0.203254 | -425.401295 | -425.390493 | -425.389549 | -425.43743 | 39.186 | CC(CO)C(C)C1CO1 | CC(CO)C(C)C1CO1 | true | CCC(C)C(C)C1CC1 | C1CO1 | 130.187 | 35.1538 | 0.6497 | 2 | 1 |
11,741 | 4.68771 | 1.48333 | 1.28832 | 2.9506 | 58.13 | -0.2826 | -0.0037 | 0.2789 | 921.346 | 0.1066 | -419.666677 | -419.659506 | -419.658562 | -419.69845 | 26.355 | OCC12CC1C(=O)O2 | O=C1OC2(CO)CC12 | false | CCC12CC(C)C1C2 | O=C1OC2CC12 | 114.1 | 24.0158 | -0.7058 | 3 | 1 |
1,176 | 3.87909 | 1.85138 | 1.72368 | 4.6215 | 64.23 | -0.2604 | 0.0314 | 0.2918 | 828.7651 | 0.147352 | -305.913756 | -305.905222 | -305.904277 | -305.945951 | 30.976 | CCC(C)(N)C#N | CCC(C)(N)C#N | true | CCC(C)(C)CC | 98.149 | 28.4964 | 0.63738 | 2 | 1 | |
28,581 | 4.02974 | 1.10303 | 0.92374 | 1.8171 | 73.6 | -0.2331 | -0.0072 | 0.2259 | 1,250.7566 | 0.124366 | -437.901812 | -437.89376 | -437.892815 | -437.935228 | 28.838 | CC1=NC=C(O1)C1CO1 | Cc1ncc(C2CO2)o1 | false | CC1CCC(C2CC2)C1 | c1ncc(C2CO2)o1 | 125.127 | 29.933 | 1.05432 | 3 | 0 |
7,628 | 5.40803 | 1.32427 | 1.10557 | 3.3508 | 59.48 | -0.2533 | -0.037 | 0.2163 | 1,000.972 | 0.106901 | -415.89311 | -415.885561 | -415.884616 | -415.925317 | 27.393 | NC(=O)N1CC(=O)C1 | NC(=O)N1CC(=O)C1 | true | CC1CC(C(C)C)C1 | O=C1CNC1 | 114.104 | 26.1634 | -1.0502 | 2 | 1 |
123,322 | 1.99375 | 1.9297 | 0.9806 | 1.1787 | 71.15 | -0.287 | -0.0649 | 0.2221 | 1,073.8931 | 0.065787 | -414.376942 | -414.3697 | -414.368756 | -414.409042 | 26.237 | C#CC1=NOC=C1C#N | C#Cc1nocc1C#N | false | CCC1CCCC1CC | c1cnoc1 | 118.095 | 29.153 | 0.52758 | 3 | 0 |
42 | 14.79671 | 5.6956 | 4.58846 | 0.0075 | 31.42 | -0.2594 | 0.0584 | 0.3179 | 297.8398 | 0.085172 | -230.183076 | -230.177723 | -230.176779 | -230.211195 | 16.837 | OCCO | OCCO | true | CCCC | 62.068 | 14.1716 | -1.029 | 2 | 2 | |
72,465 | 2.44464 | 1.83565 | 1.43157 | 1.2948 | 81.69 | -0.2374 | 0.0245 | 0.2619 | 1,005.5994 | 0.185588 | -387.120352 | -387.112793 | -387.111849 | -387.151709 | 31.877 | OC12CCC(C1)C=CC2 | OC12CC=CC(CC1)C2 | false | CC12CCCC(CC1)C2 | C1=CC2CCC(C1)C2 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
67,710 | 2.23956 | 1.98295 | 1.69648 | 2.6769 | 73.46 | -0.2199 | 0.0868 | 0.3067 | 937.5018 | 0.161048 | -423.012306 | -423.00493 | -423.003986 | -423.043872 | 29.292 | CC12C3OCC1COC23 | CC12C3COC1C2OC3 | false | CC12C3CCC1C2CC3 | C1OC2C3OCC1C23 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
88,949 | 2.85333 | 0.91901 | 0.86324 | 1.1921 | 93.55 | -0.2206 | 0.0792 | 0.2998 | 1,562.5252 | 0.238 | -369.596508 | -369.585429 | -369.584485 | -369.632259 | 42.079 | CC1CN1CC(C)(C)C | CC1CN1CC(C)(C)C | true | CC1CC1CC(C)(C)C | C1CN1 | 127.231 | 40.49 | 1.7366 | 1 | 0 |
78,063 | 3.71994 | 1.0808 | 0.89474 | 4.2815 | 72.67 | -0.2491 | -0.0333 | 0.2158 | 1,265.4229 | 0.122287 | -437.871418 | -437.862965 | -437.862021 | -437.904879 | 30.434 | CC1C2C(N2C=O)C1=O | CC1C(=O)C2C1N2C=O | false | CCC1C2C(C)C(C)C12 | O=C1CC2NC12 | 125.127 | 29.65 | -0.5856 | 2 | 0 |
15,688 | 3.18385 | 1.83614 | 1.3068 | 3.7629 | 68.68 | -0.229 | 0.0655 | 0.2945 | 972.3837 | 0.156157 | -381.176943 | -381.168907 | -381.167963 | -381.209888 | 29.131 | CCN1CCNC1=O | CCN1CCNC1=O | true | CCC1CCCC1C | O=C1NCCN1 | 114.148 | 30.6457 | 0.0315 | 1 | 1 |
52,025 | 2.72253 | 1.00012 | 0.76556 | 1.9819 | 68.53 | -0.2751 | -0.0662 | 0.2089 | 1,403.1964 | 0.110052 | -453.950364 | -453.940829 | -453.939885 | -453.986673 | 31.518 | N=COCC(C=O)C#N | N#CC(C=O)COC=N | false | CCCCC(CC)CC | 126.115 | 29.9027 | -0.05125 | 4 | 1 | |
6,003 | 2.67004 | 1.76365 | 1.52345 | 4.119 | 61.84 | -0.2625 | -0.0415 | 0.221 | 911.9746 | 0.114811 | -399.825859 | -399.816594 | -399.815649 | -399.860374 | 32.256 | CC(=O)C(C)(O)C#N | CC(=O)C(C)(O)C#N | true | CCC(C)(C)C(C)C | 113.116 | 26.9178 | -0.15002 | 3 | 1 | |
54,476 | 3.22455 | 1.4982 | 1.17525 | 2.0986 | 69.76 | -0.2499 | -0.0265 | 0.2234 | 1,035.9174 | 0.123624 | -437.903859 | -437.895968 | -437.895024 | -437.936635 | 29.398 | CC(=O)C12CC1N=CO2 | CC(=O)C12CC1N=CO2 | true | CC(C)C12CCCC1C2 | C1=NC2CC2O1 | 125.127 | 31.394 | 0.145 | 3 | 0 |
19,571 | 3.7576 | 2.04881 | 1.8898 | 1.7025 | 70.96 | -0.2542 | 0.0955 | 0.3497 | 798.7689 | 0.156246 | -347.772932 | -347.766583 | -347.765638 | -347.803063 | 26.098 | C1OC11C2CC1CC2 | C1CC2CC1C21CO1 | false | C1CC2CC1C21CC1 | C1CC2CC1C21CO1 | 110.156 | 29.514 | 1.1853 | 1 | 0 |
112,803 | 2.47714 | 1.1069 | 0.89735 | 2.7502 | 74.49 | -0.2446 | 0.0619 | 0.3065 | 1,361.337 | 0.181283 | -461.33461 | -461.324521 | -461.323577 | -461.370179 | 36.542 | CC1OC(CO)C1CO | CC1OC(CO)C1CO | true | CCC1CC(C)C1CC | C1COC1 | 132.159 | 31.9966 | -0.6255 | 3 | 2 |
107,694 | 3.26904 | 1.33083 | 1.12084 | 2.7194 | 72.16 | -0.2389 | 0.0523 | 0.2912 | 1,122.7331 | 0.146393 | -438.96897 | -438.960684 | -438.95974 | -439.00176 | 31.778 | CC12NC3(CO)C1OC23 | CC12NC3(CO)C1OC23 | true | CCC12CC3(C)C1CC32 | N1C2C3OC2C13 | 127.143 | 30.0185 | -1.1396 | 3 | 2 |
6,715 | 5.40268 | 0.74361 | 0.70662 | 4.2827 | 73.43 | -0.2761 | 0.0105 | 0.2867 | 1,620.8108 | 0.174726 | -386.173091 | -386.163255 | -386.162311 | -386.20904 | 33.935 | CC(C)CCOC=O | CC(C)CCOC=O | true | CCCCCC(C)C | 116.16 | 31.471 | 1.2055 | 2 | 0 | |
128,014 | 2.67264 | 1.6148 | 1.0153 | 2.2224 | 72.81 | -0.2639 | -0.0598 | 0.204 | 1,097.3459 | 0.099529 | -466.105864 | -466.097425 | -466.096481 | -466.140317 | 29.38 | CN=C1ON=NNC1=N | CN=c1onn[nH]c1=N | false | CCC1CCCCC1C | N=c1[nH]nnoc1=N | 127.107 | 25.9904 | -1.59233 | 5 | 2 |
49,643 | 3.48401 | 1.50708 | 1.34732 | 2.9645 | 73.02 | -0.2216 | 0.0124 | 0.234 | 972.973 | 0.138043 | -417.955278 | -417.948431 | -417.947487 | -417.986907 | 26.759 | O=CN1C2CN3CC1C23 | O=CN1C2CN3CC1C23 | true | CCC1C2CC3CC1C32 | C1C2NC3CN1C23 | 124.143 | 30.84 | -1.1066 | 2 | 0 |
74,157 | 2.90608 | 1.42464 | 1.03406 | 6.1805 | 78.88 | -0.221 | -0.0219 | 0.1991 | 1,128.4178 | 0.137423 | -418.024844 | -418.016864 | -418.01592 | -418.057318 | 31.28 | NC1=CC(=O)CC11CN1 | NC1=CC(=O)CC12CN2 | false | CC1CC(C)C2(CC2)C1 | O=C1C=CC2(CN2)C1 | 124.143 | 32.6281 | -0.8562 | 3 | 2 |
66,814 | 3.74103 | 1.806 | 1.78415 | 1.9667 | 68.63 | -0.2252 | 0.067 | 0.2922 | 816.5993 | 0.12651 | -400.66619 | -400.660326 | -400.659381 | -400.69599 | 25.522 | OC12C3C4C5C1C(C23)N45 | OC12C3C4C5C1C2C3N45 | false | CC12C3C4C5C4C1C2C53 | C12C3C1C1C4C2C3N14 | 121.139 | 28.6228 | -0.9581 | 2 | 1 |
128,274 | 6.63675 | 0.90265 | 0.80364 | 2.2806 | 69.41 | -0.2257 | 0.024 | 0.2497 | 1,403.6891 | 0.12448 | -471.203765 | -471.194843 | -471.193899 | -471.237871 | 30.874 | CNC1=NC(OC)=NO1 | CNc1nc(OC)no1 | false | CCC1CCC(CC)C1 | c1ncon1 | 129.119 | 30.3967 | 0.1199 | 5 | 1 |
52,875 | 2.03427 | 1.1609 | 0.92554 | 2.1796 | 80.96 | -0.2501 | 0.0241 | 0.2742 | 1,388.963 | 0.155375 | -422.980878 | -422.970283 | -422.969339 | -423.01786 | 37.141 | CC#CC1(CO1)C(C)O | CC#CC1(C(C)O)CO1 | false | CCCC1(C(C)C)CC1 | C1CO1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
37,194 | 2.68636 | 2.01435 | 1.70867 | 1.7219 | 76.89 | -0.2233 | 0.059 | 0.2823 | 895.9766 | 0.16077 | -385.791082 | -385.784316 | -385.783372 | -385.821651 | 28.858 | C1C2C1C13CCC21CO3 | C1C2C1C13CCC21CO3 | true | C1C2C1C13CCC21CC3 | C1C2C1C13CCC21CO3 | 122.167 | 31.947 | 1.1853 | 1 | 0 |
64,738 | 3.00439 | 1.12216 | 1.05433 | 2.1532 | 78.42 | -0.2401 | -0.0288 | 0.2113 | 1,214.0144 | 0.144687 | -401.91107 | -401.901565 | -401.90062 | -401.945574 | 34.881 | CC1(CC#C)NCC1=O | C#CCC1(C)NCC1=O | false | CCCC1(C)CCC1C | O=C1CNC1 | 123.155 | 34.8647 | -0.0593 | 2 | 1 |
901 | 6.88602 | 2.02282 | 1.58289 | 1.8575 | 64.76 | -0.1719 | 0.0525 | 0.2244 | 773.113 | 0.126581 | -304.724431 | -304.71724 | -304.716296 | -304.755642 | 26.188 | CN1C=CC(N)=C1 | Cn1ccc(N)c1 | false | CC1CCC(C)C1 | c1cc[nH]c1 | 96.133 | 29.8254 | 0.6073 | 2 | 1 |
33,931 | 3.49469 | 1.36886 | 1.16849 | 3.5993 | 73.89 | -0.2582 | -0.0239 | 0.2343 | 1,046.95 | 0.126389 | -396.918567 | -396.911162 | -396.910218 | -396.950383 | 28.376 | N#CC12CN1C=NCC2 | N#CC12CCN=CN1C2 | false | CCC12CCCCC1C2 | C1=NCCC2CN12 | 121.143 | 33.026 | -0.00362 | 3 | 0 |
39,408 | 2.49191 | 2.17191 | 1.75212 | 2.8968 | 69.96 | -0.2315 | 0.064 | 0.2955 | 862.9461 | 0.151094 | -439.020573 | -439.014131 | -439.013186 | -439.051082 | 26.88 | C1OCC2OC3C1NC23 | C1OCC2OC3C1NC23 | true | C1CC2CC3C(C1)CC23 | C1OCC2OC3C1NC23 | 127.143 | 30.1917 | -0.8756 | 3 | 1 |
118,503 | 2.28088 | 0.95448 | 0.71201 | 2.9376 | 79.2 | -0.2458 | 0.075 | 0.3208 | 1,613.2495 | 0.192509 | -441.435114 | -441.424452 | -441.423508 | -441.471572 | 37.638 | COC(CCO)C1CN1 | COC(CCO)C1CN1 | true | CCCC(CC)C1CC1 | C1CN1 | 131.175 | 34.2905 | -0.6444 | 3 | 2 |
50,809 | 4.6889 | 0.90539 | 0.75886 | 3.4072 | 61.26 | -0.3047 | -0.1414 | 0.1633 | 1,349.6591 | 0.06328 | -488.705545 | -488.696863 | -488.695919 | -488.740533 | 28.223 | N=COC(=O)C(=O)C#N | N#CC(=O)C(=O)OC=N | false | CCCC(C)C(C)CC | 126.071 | 25.4957 | -0.77065 | 5 | 1 | |
119,667 | 3.57661 | 1.1991 | 1.02079 | 1.3931 | 76.08 | -0.2298 | 0.0649 | 0.2948 | 1,216.5921 | 0.158085 | -422.916294 | -422.908017 | -422.907073 | -422.949935 | 30.914 | COCC12OC3C1CC23 | COCC12OC3C1CC32 | false | CCCC12CC3C1CC32 | C1C2C3OC2C13 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
60,802 | 2.6634 | 1.08502 | 0.89456 | 2.247 | 73.57 | -0.2465 | -0.05 | 0.1965 | 1,337.4521 | 0.15492 | -460.193415 | -460.182956 | -460.182011 | -460.229629 | 36.7 | CC(C(O)C=O)C(C)=O | CC(=O)C(C)C(O)C=O | false | CCC(C)C(C)C(C)C | 130.143 | 31.9158 | -0.2287 | 3 | 1 | |
93,142 | 2.29677 | 1.85428 | 1.36312 | 1.3022 | 79.87 | -0.2162 | 0.0106 | 0.2268 | 1,022.6937 | 0.173019 | -403.116764 | -403.108864 | -403.10792 | -403.148644 | 31.878 | OC1CC=CCN2CC12 | OC1CC=CCN2CC12 | true | CC1CCCCC2CC12 | C1=CCN2CC2CC1 | 125.171 | 35.1248 | -0.0086 | 2 | 1 |
104,398 | 2.44722 | 1.42422 | 1.18405 | 1.8852 | 73.45 | -0.2521 | 0.0737 | 0.3258 | 1,151.7626 | 0.181522 | -461.36717 | -461.357629 | -461.356684 | -461.401276 | 35.842 | CC1OCOC1(C)CO | CC1OCOC1(C)CO | true | CCC1(C)CCCC1C | C1COCO1 | 132.159 | 31.9898 | 0.1302 | 3 | 1 |
4,466 | 3.51206 | 1.88497 | 1.23793 | 1.6247 | 60.81 | -0.1858 | 0.0378 | 0.2235 | 924.8256 | 0.107684 | -415.9009 | -415.893118 | -415.892174 | -415.932912 | 28.218 | CC1=C(N)N=C(O)O1 | Cc1oc(O)nc1N | false | CC1CC(C)C(C)C1 | c1cocn1 | 114.104 | 27.3172 | 0.27082 | 4 | 2 |
2,902 | 7.34607 | 1.97023 | 1.58435 | 3.9819 | 52.84 | -0.263 | -0.0762 | 0.1868 | 727.8275 | 0.09051 | -360.526646 | -360.520312 | -360.519368 | -360.557533 | 21.219 | O=CC1=NCCO1 | O=CC1=NCCO1 | true | CCC1CCCC1 | C1=NCCO1 | 99.089 | 24.318 | -0.386 | 3 | 0 |
31,517 | 3.22439 | 1.08084 | 0.86057 | 0.8017 | 77.72 | -0.174 | 0.0357 | 0.2097 | 1,360.7081 | 0.146816 | -439.112051 | -439.102453 | -439.101509 | -439.146746 | 34.765 | CCC1=CC(O)=C(N)O1 | CCc1cc(O)c(N)o1 | false | CCC1CC(C)C(C)C1 | c1ccoc1 | 127.143 | 34.1632 | 1.1298 | 3 | 2 |
16,623 | 3.15565 | 2.1557 | 1.47458 | 1.9838 | 72.62 | -0.2338 | 0.0071 | 0.2409 | 893.6475 | 0.153614 | -347.80222 | -347.79461 | -347.793666 | -347.833718 | 29.298 | CC1C2OC2C=C1C | CC1=CC2OC2C1C | false | CC1CC2CC2C1C | C1=CC2OC2C1 | 110.156 | 31.582 | 1.3498 | 1 | 0 |
32,779 | 3.27074 | 0.98921 | 0.79814 | 1.5185 | 67.9 | -0.2139 | 0.0028 | 0.2167 | 1,375.9972 | 0.124263 | -475.048309 | -475.039562 | -475.038617 | -475.082721 | 31.066 | OCCC1=C(O)N=CO1 | OCCc1ocnc1O | false | CCCC1CCCC1C | c1cocn1 | 129.115 | 28.9576 | -0.085 | 4 | 2 |
1,516 | 8.38043 | 1.19046 | 1.06988 | 1.5546 | 61.45 | -0.2674 | 0.0194 | 0.2869 | 1,115.7103 | 0.146457 | -346.898838 | -346.890086 | -346.889142 | -346.933065 | 29.202 | CCCC(=O)OC | CCCC(=O)OC | true | CCCC(C)CC | 102.133 | 26.924 | 0.9595 | 2 | 0 | |
51,000 | 3.4678 | 1.04536 | 0.9346 | 2.2432 | 79.64 | -0.2298 | -0.0283 | 0.2015 | 1,305.5997 | 0.168989 | -403.102093 | -403.092872 | -403.091928 | -403.13727 | 33.957 | O=CCC1(CC1)N1CC1 | O=CCC1(N2CC2)CC1 | false | CCCC1(C2CC2)CC1 | C1CC1N1CC1 | 125.171 | 34.219 | 0.4236 | 2 | 0 |
16,023 | 3.7234 | 1.82881 | 1.47291 | 1.4714 | 71.27 | -0.2408 | 0.0784 | 0.3192 | 908.257 | 0.16835 | -365.044987 | -365.037961 | -365.037017 | -365.075966 | 28.034 | C1NC11CCCOC1 | C1COCC2(C1)CN2 | false | C1CCC2(CC1)CC2 | C1COCC2(C1)CN2 | 113.16 | 30.7867 | 0.1388 | 2 | 1 |
33,478 | 2.216 | 1.73836 | 1.18416 | 3.6689 | 75.54 | -0.2557 | 0.0098 | 0.2655 | 1,041.6111 | 0.111885 | -379.591916 | -379.583899 | -379.582955 | -379.624423 | 30.409 | C#CC1(CC2NC12)C#N | C#CC1(C#N)CC2NC21 | false | CCC1(CC)CC2CC21 | C1CC2NC12 | 118.139 | 32.2077 | -0.12632 | 2 | 1 |
111,199 | 2.03996 | 1.5964 | 1.05634 | 2.2605 | 82.1 | -0.2228 | -0.0233 | 0.1994 | 1,202.4718 | 0.169187 | -403.070887 | -403.062078 | -403.061134 | -403.104938 | 32.88 | CCN1C2CC1C2C=O | CCN1C2CC1C2C=O | true | CCC1C2CC1C2CC | C1C2CC1N2 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
16,454 | 3.17372 | 2.86127 | 1.84798 | 0.1326 | 75.67 | -0.217 | 0.0091 | 0.226 | 771.0793 | 0.155182 | -310.61619 | -310.60986 | -310.608916 | -310.646012 | 26.822 | CC12C=CC3C1CC23 | CC12C=CC3C1CC32 | false | CC12CCC3C1CC32 | C1=CC2C3CC2C13 | 106.168 | 32.334 | 1.8284 | 0 | 0 |
12,058 | 3.61533 | 1.89284 | 1.57969 | 2.9504 | 61.15 | -0.2507 | -0.0314 | 0.2193 | 823.7364 | 0.118164 | -399.755561 | -399.748412 | -399.747468 | -399.786933 | 27.141 | OC1(CC2NC12)C=O | O=CC1(O)CC2NC21 | false | CCC1(C)CC2CC21 | C1CC2NC12 | 113.116 | 26.3425 | -1.3395 | 3 | 2 |
11,083 | 2.55418 | 2.15776 | 2.05936 | 2.23 | 67.23 | -0.2371 | 0.0633 | 0.3004 | 825.5133 | 0.152142 | -384.912168 | -384.903968 | -384.903024 | -384.944574 | 30.674 | CC12CCC1(O)CO2 | CC12CCC1(O)CO2 | true | CC12CCC1(C)CC2 | C1CC2OCC12 | 114.144 | 28.5408 | 0.3002 | 2 | 1 |
109,762 | 1.85812 | 1.40739 | 0.93293 | 2.6351 | 86.74 | -0.2136 | 0.0667 | 0.2803 | 1,380.7855 | 0.214959 | -405.517959 | -405.506978 | -405.506034 | -405.553499 | 40.686 | CC(C)N1C(C)C1CO | CC(C)N1C(C)C1CO | true | CCC1C(C)C1C(C)C | C1CN1 | 129.203 | 37.3108 | 0.4598 | 2 | 1 |
77,390 | 2.24156 | 1.99588 | 1.26169 | 1.1152 | 67.76 | -0.233 | 0.0674 | 0.3003 | 1,001.3015 | 0.133586 | -458.867167 | -458.858843 | -458.857899 | -458.899455 | 32.26 | CC12C(O)C3(O)C1OC23 | CC12C(O)C3(O)C1OC23 | true | CC1C2(C)C3CC2C13C | C1C2C3OC2C13 | 128.127 | 27.7246 | -1.1207 | 3 | 2 |
105,198 | 1.99846 | 1.54583 | 1.10014 | 3.2002 | 79.48 | -0.2286 | 0.0295 | 0.258 | 1,211.6046 | 0.18141 | -420.420922 | -420.410818 | -420.409874 | -420.455557 | 37.707 | CCC1(CN1C)C(N)=O | CCC1(C(N)=O)CN1C | false | CCC1(C(C)C)CC1C | C1CN1 | 128.175 | 34.8464 | -0.4341 | 2 | 1 |
80,980 | 2.37021 | 1.74613 | 1.29932 | 0.2006 | 90.03 | -0.2278 | 0.0253 | 0.2531 | 1,106.2613 | 0.207149 | -351.164302 | -351.155894 | -351.15495 | -351.196294 | 34.819 | CC1C2CC1(C)C=CC2 | CC1C2CC=CC1(C)C2 | false | CC1C2CCCC1(C)C2 | C1=CC2CC(C1)C2 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
74,896 | 2.93748 | 1.72613 | 1.18763 | 1.9907 | 68.62 | -0.2303 | -0.0476 | 0.1827 | 993.3863 | 0.114164 | -453.972202 | -453.964847 | -453.963903 | -454.003908 | 28.78 | NC1=NC2CC2OC1=O | NC1=NC2CC2OC1=O | true | CC1CC2CC2CC1C | O=C1C=NC2CC2O1 | 126.115 | 29.9074 | -0.9587 | 4 | 1 |
11,621 | 5.02297 | 0.90751 | 0.85537 | 2.5345 | 76.41 | -0.2432 | 0.0777 | 0.3209 | 1,432.6234 | 0.1873 | -366.23135 | -366.221862 | -366.220918 | -366.266387 | 33.999 | CC(C)OCC1CN1 | CC(C)OCC1CN1 | true | CC(C)CCC1CC1 | C1CN1 | 115.176 | 32.8787 | 0.3832 | 2 | 1 |
84,077 | 2.34718 | 1.52502 | 0.998 | 2.3714 | 78.27 | -0.2494 | -0.0258 | 0.2236 | 1,213.276 | 0.157331 | -423.06427 | -423.054852 | -423.053908 | -423.098365 | 34.758 | CC1C=C(C)C(O)C1=O | CC1=CC(C)C(=O)C1O | false | CC1CC(C)C(C)C1C | O=C1CC=CC1 | 126.155 | 33.9348 | 0.5124 | 2 | 1 |
88,823 | 2.90774 | 1.06515 | 0.8729 | 1.2461 | 85.92 | -0.2444 | 0.0713 | 0.3157 | 1,413.7302 | 0.205539 | -388.263115 | -388.253581 | -388.252636 | -388.297772 | 36.546 | CC1CCC1C1CC1O | CC1CCC1C1CC1O | true | CC1CCC1C1CC1C | C1CC(C2CC2)C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
65,247 | 2.89379 | 1.31628 | 1.13971 | 0.9807 | 69.33 | -0.2574 | -0.0362 | 0.2212 | 1,118.4736 | 0.133686 | -458.934276 | -458.925727 | -458.924783 | -458.967974 | 31.767 | OC1(CC1)C1OCC1=O | O=C1COC1C1(O)CC1 | false | CC1CCC1C1(C)CC1 | O=C1COC1C1CC1 | 128.127 | 28.9308 | -0.5208 | 3 | 1 |
105,669 | 1.75852 | 1.42548 | 1.18957 | 2.5536 | 85.87 | -0.2418 | -0.0187 | 0.2231 | 1,266.6821 | 0.203894 | -388.299298 | -388.289038 | -388.288094 | -388.334641 | 37.81 | CCC1(CCC1C)C=O | CCC1(C=O)CCC1C | false | CCC1(CC)CCC1C | C1CCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
56,334 | 3.15656 | 0.72434 | 0.67493 | 1.7614 | 69.94 | -0.2436 | -0.0349 | 0.2087 | 1,659.2817 | 0.144926 | -476.248868 | -476.238576 | -476.237632 | -476.286565 | 34.967 | NC(=O)COCCC=O | NC(=O)COCCC=O | true | CCCCCCC(C)C | 131.131 | 30.6944 | -0.9227 | 3 | 1 | |
98,694 | 3.12892 | 1.0379 | 0.93575 | 1.6468 | 77.59 | -0.2483 | 0.0079 | 0.2562 | 1,362.1954 | 0.16882 | -440.299443 | -440.289293 | -440.288349 | -440.33476 | 36.323 | COC(=O)C1NC1(C)C | COC(=O)C1NC1(C)C | true | CCC(C)C1CC1(C)C | C1CN1 | 129.159 | 33.0187 | -0.0902 | 3 | 1 |
113,672 | 2.72033 | 0.94288 | 0.85462 | 2.9238 | 73.16 | -0.2678 | -0.0398 | 0.228 | 1,446.3173 | 0.156247 | -460.156128 | -460.146274 | -460.14533 | -460.191798 | 35.015 | CCC1OC1C(=O)CO | CCC1OC1C(=O)CO | true | CCC(C)C1CC1CC | C1CO1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
120,721 | 3.05558 | 0.83373 | 0.77022 | 2.3147 | 68.76 | -0.2524 | 0.0099 | 0.2623 | 1,509.332 | 0.146306 | -476.227917 | -476.218209 | -476.217265 | -476.263361 | 34.741 | NC(=O)C1OC1CCO | NC(=O)C1OC1CCO | true | CCCC1CC1C(C)C | C1CO1 | 131.131 | 29.5582 | -1.3785 | 3 | 2 |
57,730 | 3.46819 | 0.83009 | 0.82142 | 1.346 | 76.26 | -0.2446 | -0.034 | 0.2107 | 1,468.6706 | 0.166559 | -440.289881 | -440.279224 | -440.27828 | -440.326556 | 37.615 | CC(C)(NCC=O)C=O | CC(C)(C=O)NCC=O | false | CCCCC(C)(C)CC | 129.159 | 34.2097 | -0.2476 | 3 | 1 | |
24,560 | 2.18509 | 2.04005 | 1.19441 | 2.2219 | 85.34 | -0.2042 | -0.0265 | 0.1777 | 1,019.2805 | 0.12672 | -396.922439 | -396.914877 | -396.913933 | -396.954466 | 28.861 | N1C=CN=CC=CN=C1 | c1cncc[nH]cnc1 | false | C1CCCCCCCC1 | c1cncc[nH]cnc1 | 121.143 | 34.0107 | 0.9291 | 2 | 1 |
133,604 | 3.24103 | 1.26821 | 1.11804 | 3.8924 | 54.89 | -0.2362 | 0.0142 | 0.2504 | 1,044.8737 | 0.09943 | -564.386613 | -564.378982 | -564.378037 | -564.419667 | 27.669 | FC(F)(F)C1CNC=N1 | FC(F)(F)C1CNC=N1 | true | CC(C)(C)C1CCCC1 | C1=NCCN1 | 138.092 | 26.3377 | 0.5488 | 2 | 1 |
125,865 | 3.36681 | 1.64798 | 1.17488 | 5.1725 | 76.72 | -0.2437 | -0.0333 | 0.2104 | 1,013.8012 | 0.127093 | -396.935509 | -396.928591 | -396.927647 | -396.966834 | 26.893 | CC1C=CN2N=NC=C12 | CC1C=Cn2nncc21 | false | CC1CCC2CCCC12 | C1=Cn2nncc2C1 | 121.143 | 33.767 | 0.8659 | 3 | 0 |
48,937 | 4.20511 | 1.39614 | 1.26261 | 1.7675 | 69.74 | -0.2594 | -0.0519 | 0.2076 | 972.2709 | 0.113724 | -416.770423 | -416.76373 | -416.762785 | -416.801675 | 25.978 | O=CC12CC3N=CN1C23 | O=CC12CC3N=CN1C32 | false | CCC12CC3CCC1C32 | C1=NC2CC3C2N13 | 122.127 | 31.319 | -0.5775 | 3 | 0 |
56,717 | 2.04393 | 1.59724 | 1.06671 | 3.8216 | 74.91 | -0.2828 | 0.0053 | 0.2881 | 1,135.1719 | 0.122038 | -400.706035 | -400.69677 | -400.695826 | -400.74018 | 33.87 | OC(C#C)C1(CC1)C#N | C#CC(O)C1(C#N)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 121.139 | 32.1198 | 0.28428 | 2 | 1 |
10,099 | 2.42792 | 1.61224 | 1.08424 | 3.3022 | 71.97 | -0.2538 | 0.0195 | 0.2733 | 1,107.0173 | 0.139961 | -363.857497 | -363.84816 | -363.847216 | -363.892396 | 32.651 | CCC(NC=O)C#C | C#CC(CC)NC=O | false | CCCC(CC)CC | 111.144 | 32.1117 | 0.1442 | 1 | 1 | |
32,494 | 6.70533 | 0.85487 | 0.76181 | 4.3536 | 69.73 | -0.2559 | -0.0742 | 0.1817 | 1,388.9401 | 0.100318 | -473.853116 | -473.844864 | -473.84392 | -473.886923 | 28.44 | OCC1=COC(C=O)=N1 | O=Cc1nc(CO)co1 | false | CCC1CCC(CC)C1 | c1cocn1 | 127.099 | 27.8133 | -0.0206 | 4 | 1 |
133,325 | 2.39327 | 1.8668 | 1.04912 | 4.386 | 63.01 | -0.2347 | -0.0658 | 0.1689 | 1,000.966 | 0.076706 | -513.914654 | -513.907228 | -513.906284 | -513.946532 | 27.722 | NC1=C(F)C=NOC1=O | Nc1c(F)cnoc1=O | false | CC1CCCC(C)C1C | O=c1cccno1 | 130.078 | 27.1434 | -0.2439 | 4 | 1 |
51,382 | 2.90335 | 1.31772 | 1.07796 | 3.9153 | 67.46 | -0.2598 | -0.0095 | 0.2503 | 1,109.9947 | 0.112547 | -453.920871 | -453.913 | -453.912056 | -453.954312 | 28.545 | N=COC1C2NC(=O)C12 | N=COC1C2NC(=O)C21 | false | CCCC1C2CC(C)C12 | O=C1NC2CC12 | 126.115 | 29.0774 | -0.89313 | 3 | 2 |
33,979 | 2.28914 | 1.77539 | 1.22191 | 3.8082 | 78.08 | -0.2496 | 0.008 | 0.2576 | 1,040.7123 | 0.137145 | -380.829304 | -380.8216 | -380.820656 | -380.861501 | 29.863 | N#CC12CC1CC21CN1 | N#CC12CC1CC21CN1 | true | CCC12CC1CC21CC1 | C1C2CC3(CN3)C12 | 120.155 | 31.5037 | 0.26198 | 2 | 1 |
26,391 | 4.12424 | 0.97919 | 0.86237 | 3.9301 | 78.26 | -0.2124 | 0.037 | 0.2494 | 1,378.6239 | 0.159351 | -419.241831 | -419.232801 | -419.231857 | -419.276592 | 33.219 | CC(C)OC1=CN=CN1 | CC(C)Oc1cnc[nH]1 | false | CC(C)CC1CCCC1 | c1c[nH]cn1 | 126.159 | 34.3517 | 1.1969 | 2 | 1 |
113,772 | 3.99745 | 0.79718 | 0.73083 | 1.912 | 66.2 | -0.2702 | -0.0457 | 0.2245 | 1,514.7239 | 0.132434 | -496.06713 | -496.057422 | -496.056478 | -496.103085 | 33.693 | OCC1OC1C(O)C=O | O=CC(O)C1OC1CO | false | CCC(C)C1CC1CC | C1CO1 | 132.115 | 27.8176 | -1.6941 | 4 | 2 |
103,320 | 3.15632 | 1.42795 | 1.12999 | 1.7377 | 73.41 | -0.2425 | -0.0016 | 0.2409 | 1,093.3515 | 0.145905 | -439.009618 | -439.000947 | -439.000003 | -439.043129 | 32.621 | COC1(C)C2NC1C2=O | COC1(C)C2NC1C2=O | true | CCC1(C)C2CC1C2C | O=C1C2CC1N2 | 127.143 | 31.1327 | -0.6854 | 3 | 1 |
33,242 | 5.49299 | 0.7348 | 0.65608 | 1.6877 | 78.53 | -0.2178 | 0.0257 | 0.2435 | 1,700.1545 | 0.158769 | -423.044847 | -423.035728 | -423.034784 | -423.080317 | 32.297 | CCOCC1=COC=C1 | CCOCc1ccoc1 | false | CCCCC1CCCC1 | c1ccoc1 | 126.155 | 34.038 | 1.8161 | 2 | 0 |
104,462 | 2.96631 | 1.16929 | 1.03746 | 2.1695 | 81.15 | -0.2515 | 0.0622 | 0.3137 | 1,272.3759 | 0.207014 | -425.450532 | -425.441273 | -425.440328 | -425.483852 | 36.741 | OCC1(O)CCCCC1 | OCC1(O)CCCCC1 | true | CCC1(C)CCCCC1 | C1CCCCC1 | 130.187 | 35.1206 | 0.6739 | 2 | 2 |
84,520 | 2.79965 | 1.72698 | 1.24805 | 1.3175 | 84.94 | -0.2144 | -0.0203 | 0.1941 | 1,039.1018 | 0.161159 | -385.901528 | -385.893928 | -385.892984 | -385.933436 | 29.986 | CC1C=CC2=CCOC12 | CC1C=CC2=CCOC21 | false | CC1CCC2CCCC12 | C1=CC2=CCOC2C1 | 122.167 | 36.127 | 1.5175 | 1 | 0 |
2,413 | 3.61281 | 3.26909 | 2.16227 | 2.0425 | 61.78 | -0.1989 | 0.0725 | 0.2713 | 658.8006 | 0.13655 | -325.684055 | -325.677377 | -325.676433 | -325.714204 | 25.697 | CN1C2CC1C2O | CN1C2CC1C2O | true | CC1C2CC1C2C | C1C2CC1N2 | 99.133 | 25.9628 | -0.5664 | 2 | 1 |
8,154 | 4.09481 | 1.6398 | 1.3984 | 1.9837 | 67.62 | -0.2344 | 0.0769 | 0.3113 | 938.6745 | 0.153286 | -384.927392 | -384.919697 | -384.918753 | -384.959055 | 30.05 | CC1CC2(O)CC2O1 | CC1CC2(O)CC2O1 | true | CC1CC2CC2(C)C1 | C1CC2CC2O1 | 114.144 | 28.5188 | 0.2986 | 2 | 1 |
63,693 | 2.36503 | 1.50658 | 1.17252 | 0.0756 | 92.38 | -0.2542 | 0.0795 | 0.3337 | 1,221.3977 | 0.228 | -352.347472 | -352.337757 | -352.336813 | -352.381515 | 38.593 | CC1(C)CC2(C)CCC12 | CC1(C)CC2(C)CCC12 | true | CC1(C)CC2(C)CCC12 | C1CC2CCC12 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
56,723 | 2.0682 | 1.38723 | 1.25014 | 4.8462 | 69.85 | -0.3122 | -0.0094 | 0.3028 | 1,096.17 | 0.111579 | -416.809924 | -416.801014 | -416.800069 | -416.843986 | 31.798 | OC(C#N)C1(CC1)C#N | N#CC(O)C1(C#N)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 122.127 | 28.8998 | 0.17466 | 3 | 1 |
61,429 | 2.80821 | 1.09256 | 0.94612 | 3.4303 | 72.94 | -0.2266 | -0.0107 | 0.216 | 1,322.7574 | 0.156785 | -456.400859 | -456.390176 | -456.389232 | -456.437956 | 37.034 | CN(CC(C)=O)C(N)=O | CC(=O)CN(C)C(N)=O | false | CC(C)CC(C)C(C)C | 130.147 | 32.8944 | -0.4141 | 2 | 1 | |
38,498 | 3.20619 | 1.75003 | 1.59497 | 2.6869 | 73.64 | -0.2394 | 0.0656 | 0.305 | 910.4381 | 0.149614 | -401.873857 | -401.86719 | -401.866245 | -401.904503 | 27.905 | C1C2N1CC13CCC21O3 | C1C2N1CC13CCC21O3 | true | C1C2CC34CCC3(C4)C12 | C1C2N1CC13CCC21O3 | 123.155 | 31.142 | -0.0142 | 2 | 0 |
45,504 | 4.12027 | 1.24852 | 1.01755 | 3.6375 | 78.95 | -0.236 | 0.007 | 0.243 | 1,154.9096 | 0.150806 | -402.009155 | -402.001896 | -402.000952 | -402.040891 | 28.945 | O=C1CC2=CCCC2N1 | O=C1CC2=CCCC2N1 | true | CC1CC2CCCC2C1 | O=C1CC2=CCCC2N1 | 123.155 | 33.8647 | 0.5951 | 1 | 1 |
77,628 | 2.12978 | 1.44489 | 1.30864 | 5.1373 | 79.29 | -0.225 | 0.0101 | 0.2351 | 1,107.1314 | 0.148202 | -398.093378 | -398.084469 | -398.083525 | -398.12659 | 33.684 | CC1C2(N)CNC12C#N | CC1C2(N)CNC12C#N | true | CCC12CCC1(C)C2C | C1NC2CC12 | 123.159 | 32.4291 | -0.80082 | 3 | 2 |
66,609 | 4.40532 | 1.66873 | 1.54435 | 2.026 | 66.21 | -0.2331 | -0.0082 | 0.2249 | 846.8682 | 0.114834 | -416.724396 | -416.718394 | -416.71745 | -416.754362 | 25.294 | OC12C3C1N1C=NC3C21 | OC12C3C4N=CN(C41)C32 | false | CC12C3C4CCC3C1C42 | C1=NC2C3C4C2N1C34 | 122.127 | 30.1348 | -1.1758 | 3 | 1 |
96,640 | 2.47188 | 1.34115 | 0.93313 | 8.8784 | 68.69 | -0.2283 | -0.0283 | 0.2 | 1,230.0398 | 0.134441 | -492.329519 | -492.320274 | -492.31933 | -492.363725 | 33.555 | C[NH+]=C(N)C(O)C([O-])=O | C[NH+]=C(N)C(O)C(=O)[O-] | false | CCC(C)C(C)C(C)C | 132.119 | 27.0949 | -4.8352 | 3 | 3 | |
123,447 | 5.37972 | 0.94802 | 0.83427 | 6.568 | 73.23 | -0.249 | 0.0131 | 0.2621 | 1,332.8858 | 0.138838 | -414.164733 | -414.157018 | -414.156074 | -414.198245 | 28.081 | C(C1CN1)N1C=NN=C1 | c1nncn1CC1CN1 | false | C1CCC(CC2CC2)C1 | c1nncn1CC1CN1 | 124.147 | 31.8127 | -0.7501 | 4 | 1 |
95,715 | 2.80293 | 1.23894 | 0.95831 | 2.7803 | 71.58 | -0.2361 | -0.0199 | 0.2161 | 1,228.3226 | 0.159414 | -460.178101 | -460.169441 | -460.168497 | -460.211711 | 32.706 | OC1CCC(=O)COC1 | O=C1CCC(O)COC1 | false | CC1CCCC(C)CC1 | O=C1CCCCOC1 | 130.143 | 31.0668 | -0.2732 | 3 | 1 |
33,379 | 8.83802 | 0.48345 | 0.47547 | 1.9109 | 91.89 | -0.2422 | -0.0111 | 0.2311 | 2,210.4659 | 0.133381 | -384.614471 | -384.604947 | -384.604003 | -384.650039 | 33.774 | C#CC#CCCC1CO1 | C#CC#CCCC1CO1 | true | CCCCCCC1CC1 | C1CO1 | 120.151 | 35.583 | 0.802 | 1 | 0 |
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