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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
122,465 | 3.86352 | 0.69977 | 0.62581 | 1.3107 | 83.65 | -0.2481 | 0.0346 | 0.2827 | 1,814.6659 | 0.168405 | -403.076234 | -403.06604 | -403.065096 | -403.112556 | 36.251 | CCOCC1NC1C#C | C#CC1NC1COCC | false | CCCCC1CC1CC | C1CN1 | 125.171 | 36.0377 | -0.0035 | 2 | 1 |
90,367 | 2.18173 | 1.64279 | 1.34749 | 3.8926 | 78.69 | -0.236 | 0.001 | 0.237 | 1,080.6373 | 0.170434 | -403.151961 | -403.143305 | -403.142361 | -403.184947 | 33.47 | CC1CN2C(=O)CC12C | CC1CN2C(=O)CC12C | true | CC1CC2(C)C(C)CC12 | O=C1CC2CCN12 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
131,465 | 4.90935 | 1.2907 | 1.1887 | 3.3466 | 66.71 | -0.2557 | -0.0131 | 0.2426 | 1,000.8613 | 0.103006 | -432.803742 | -432.797182 | -432.796238 | -432.8347 | 25.372 | OC1C2C1C1=NC=NN21 | OC1C2c3ncnn3C12 | false | CC1C2C3CCCC3C12 | c1nc2n(n1)C1CC21 | 123.115 | 27.8068 | -0.7091 | 4 | 1 |
4,044 | 4.32078 | 1.41505 | 1.10249 | 2.1549 | 64.68 | -0.2459 | -0.0282 | 0.2177 | 1,015.6061 | 0.11799 | -399.79375 | -399.786242 | -399.785298 | -399.826031 | 27.775 | ON=C1CCC(=O)C1 | O=C1CCC(=NO)C1 | false | CCC1CCC(C)C1 | N=C1CCC(=O)C1 | 113.116 | 28.0795 | 0.5696 | 3 | 1 |
6,157 | 3.99296 | 1.21136 | 1.18738 | 1.4723 | 78.6 | -0.2381 | 0.0834 | 0.3215 | 1,183.8171 | 0.198268 | -350.212377 | -350.202937 | -350.201993 | -350.246389 | 35.222 | CCC1CC(C)(C)O1 | CCC1CC(C)(C)O1 | true | CCC1CC(C)(C)C1 | C1COC1 | 114.188 | 33.86 | 1.9639 | 1 | 0 |
102,995 | 1.96947 | 1.36288 | 1.11733 | 4.3115 | 80.84 | -0.2279 | 0.0357 | 0.2636 | 1,227.9948 | 0.171307 | -399.322012 | -399.311905 | -399.310961 | -399.356739 | 37.333 | CCC1(C#N)C(N)C1N | CCC1(C#N)C(N)C1N | true | CCC1(CC)C(C)C1C | C1CC1 | 125.175 | 34.2878 | -0.42542 | 3 | 2 |
42,399 | 2.50958 | 1.2458 | 0.97458 | 1.8711 | 69.12 | -0.2507 | -0.0346 | 0.2161 | 1,225.0254 | 0.134246 | -458.926122 | -458.917513 | -458.916569 | -458.960277 | 30.822 | O=C(CC1CO1)C1CO1 | O=C(CC1CO1)C1CO1 | true | CC(CC1CC1)C1CC1 | O=C(CC1CO1)C1CO1 | 128.127 | 29.104 | -0.2568 | 3 | 0 |
39,630 | 3.94567 | 1.14886 | 1.08825 | 2.5123 | 78.7 | -0.2223 | 0.0732 | 0.2955 | 1,187.8576 | 0.172767 | -403.04306 | -403.035308 | -403.034364 | -403.076306 | 29.637 | C1CC(O1)C12CN(C1)C2 | C1CC(C23CN(C2)C3)O1 | false | C1CC(C23CC(C2)C3)C1 | C1CC(C23CN(C2)C3)O1 | 125.171 | 33.23 | 0.0909 | 2 | 0 |
133,652 | 2.54766 | 1.33781 | 1.05528 | 2.0714 | 60.76 | -0.2311 | 0.0037 | 0.2347 | 1,137.8637 | 0.120012 | -565.569258 | -565.5598 | -565.558856 | -565.604017 | 33.132 | CN(C)C(=N)C(F)(F)F | CN(C)C(=N)C(F)(F)F | true | CC(C)C(C)C(C)(C)C | 140.108 | 27.4687 | 1.08757 | 1 | 1 | |
121,934 | 4.31326 | 0.5966 | 0.55248 | 1.7192 | 86.66 | -0.2449 | 0.0718 | 0.3167 | 2,088.083 | 0.216158 | -405.525711 | -405.514745 | -405.513801 | -405.562888 | 39.335 | CCCCC(O)C1CN1 | CCCCC(O)C1CN1 | true | CCCCC(C)C1CC1 | C1CN1 | 129.203 | 37.3225 | 0.5093 | 2 | 2 |
39,180 | 2.7792 | 1.70566 | 1.11825 | 2.6466 | 78.73 | -0.2382 | -0.0042 | 0.234 | 1,074.1185 | 0.149327 | -401.922418 | -401.914901 | -401.913957 | -401.95464 | 28.998 | C1C2OCC3C4CC23N14 | C1OC2CN3C4CC23C14 | false | C1CC2C3CC24C1CC34 | C1OC2CN3C4CC23C14 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
104,997 | 2.32358 | 1.25947 | 1.03796 | 2.8381 | 82.5 | -0.2675 | 0.0275 | 0.295 | 1,268.6722 | 0.182311 | -383.270244 | -383.260218 | -383.259274 | -383.305315 | 37.189 | CCC1(CC1)C(N)C#N | CCC1(C(N)C#N)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 124.187 | 35.5464 | 1.02748 | 2 | 1 |
44,700 | 3.4825 | 1.39873 | 1.18033 | 4.3058 | 62.98 | -0.2794 | -0.0069 | 0.2726 | 1,010.6737 | 0.102151 | -473.859473 | -473.852605 | -473.851661 | -473.891361 | 25.861 | N=C1OC2CC(=O)OC12 | N=C1OC2CC(=O)OC12 | true | CC1CC2CC(C)C2C1 | N=C1OC2CC(=O)OC12 | 127.099 | 27.0967 | -0.32203 | 4 | 1 |
9,620 | 3.44409 | 1.4609 | 1.21709 | 3.5949 | 62.43 | -0.2702 | 0.0277 | 0.2979 | 986.044 | 0.117566 | -399.790779 | -399.782492 | -399.781548 | -399.823453 | 30.13 | OCC1(O)CC1C#N | N#CC1CC1(O)CO | false | CCC1CC1(C)CC | C1CC1 | 113.116 | 25.7556 | -0.74672 | 3 | 2 |
110,035 | 2.36501 | 1.5851 | 1.09569 | 4.1685 | 68.32 | -0.25 | 0.0049 | 0.2548 | 1,124.3182 | 0.148522 | -476.247981 | -476.239383 | -476.238439 | -476.281458 | 31.775 | CNC1C(O)COC1=O | CNC1C(=O)OCC1O | false | CCC1C(C)CCC1C | O=C1CCCO1 | 131.131 | 29.8135 | -1.5079 | 4 | 2 |
131,669 | 2.71377 | 1.46523 | 0.95709 | 0.4381 | 76.88 | -0.2095 | -0.0461 | 0.1634 | 1,160.118 | 0.126314 | -434.074238 | -434.066197 | -434.065253 | -434.106987 | 30.099 | OCC1=CC=NNC1=N | N=c1[nH]nccc1CO | false | CCC1CCCCC1C | N=c1cccn[nH]1 | 125.131 | 30.3652 | -0.61853 | 3 | 3 |
13,482 | 3.0712 | 1.63036 | 1.13278 | 2.5805 | 75.68 | -0.2366 | -0.0175 | 0.2191 | 1,092.0589 | 0.175457 | -349.025714 | -349.016848 | -349.015904 | -349.0592 | 32.783 | CC(C)C1CCC1=O | CC(C)C1CCC1=O | true | CC(C)C1CCC1C | O=C1CCC1 | 112.172 | 32.569 | 1.6215 | 1 | 0 |
86,404 | 2.54456 | 1.39608 | 1.17915 | 1.6619 | 77.53 | -0.2544 | 0.0693 | 0.3236 | 1,148.7191 | 0.182327 | -424.221005 | -424.212104 | -424.21116 | -424.254917 | 34.553 | CC1CC(O)CC11CO1 | CC1CC(O)CC12CO2 | false | CC1CC(C)C2(CC2)C1 | C1CCC2(C1)CO2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
92,227 | 2.74425 | 1.74863 | 1.37527 | 2.9898 | 77.82 | -0.2264 | 0.0676 | 0.2939 | 1,009.8191 | 0.173193 | -403.118448 | -403.11093 | -403.109986 | -403.150185 | 30.372 | CC1OC2CC3NC3C12 | CC1OC2CC3NC3C12 | true | CC1CC2CC3CC3C12 | C1C2NC2C2COC12 | 125.171 | 33.1537 | 0.134 | 2 | 1 |
22,281 | 4.07926 | 0.78794 | 0.68559 | 1.0692 | 87.35 | -0.2392 | 0.0106 | 0.2498 | 1,671.6705 | 0.191951 | -404.308049 | -404.297935 | -404.296991 | -404.34329 | 37.817 | CC(C)C1CC(C1)=NO | CC(C)C1CC(=NO)C1 | false | CCC1CC(C(C)C)C1 | N=C1CCC1 | 127.187 | 36.7835 | 1.8826 | 2 | 1 |
102,808 | 1.59262 | 1.44098 | 0.91285 | 2.3305 | 79.39 | -0.2519 | 0.0268 | 0.2787 | 1,391.0473 | 0.191735 | -441.51971 | -441.50847 | -441.507526 | -441.557055 | 39.559 | CCC(NC=O)C(C)O | CCC(NC=O)C(C)O | true | CCCC(CC)C(C)C | 131.175 | 34.9595 | -0.1082 | 2 | 2 | |
24,670 | 4.6165 | 1.19533 | 1.01301 | 2.8556 | 74.75 | -0.2544 | -0.044 | 0.2105 | 1,134.1548 | 0.114979 | -416.834023 | -416.827055 | -416.826111 | -416.866022 | 25.949 | C1OC1C1=NC=CC=N1 | c1cnc(C2CO2)nc1 | false | C1CCC(C2CC2)CC1 | c1cnc(C2CO2)nc1 | 122.127 | 30.725 | 0.5479 | 3 | 0 |
59,835 | 4.61205 | 0.57269 | 0.54822 | 1.5497 | 90.12 | -0.2297 | 0.0546 | 0.2843 | 2,075.696 | 0.180548 | -387.054673 | -387.044215 | -387.043271 | -387.091883 | 37.591 | CC(O)CC#CC1CC1 | CC(O)CC#CC1CC1 | true | CC(C)CCCC1CC1 | C1CC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
127,757 | 3.66996 | 1.66247 | 1.15253 | 5.0063 | 70.19 | -0.2318 | -0.025 | 0.2069 | 984.8348 | 0.103569 | -432.859906 | -432.853123 | -432.852179 | -432.891287 | 25.438 | CN1N=NC2=C1C=CO2 | Cn1nnc2occc21 | false | CC1CCC2CCCC12 | c1cc2[nH]nnc2o1 | 123.115 | 30.775 | 0.5613 | 4 | 0 |
53,984 | 2.96712 | 1.11645 | 1.03426 | 1.3111 | 68.35 | -0.2441 | -0.041 | 0.2031 | 1,212.5196 | 0.144417 | -476.274836 | -476.264832 | -476.263887 | -476.309882 | 36.525 | CC(O)(CC=O)C(N)=O | CC(O)(CC=O)C(N)=O | true | CCCC(C)(C)C(C)C | 131.131 | 30.4992 | -1.1883 | 3 | 2 | |
75,987 | 1.881 | 1.76659 | 1.16268 | 2.7586 | 74.26 | -0.238 | -0.0297 | 0.2082 | 1,105.9928 | 0.132868 | -421.796586 | -421.787159 | -421.786215 | -421.830795 | 34.414 | CC1C(C#C)C(O)C1=O | C#CC1C(C)C(=O)C1O | false | CCC1C(C)C(C)C1C | O=C1CCC1 | 124.139 | 32.5008 | -0.1845 | 2 | 1 |
90,757 | 2.42829 | 1.74565 | 1.45018 | 2.774 | 67.56 | -0.2384 | -0.0248 | 0.2136 | 960.8806 | 0.136065 | -458.960743 | -458.953034 | -458.95209 | -458.993341 | 29.544 | OC1CC2C1OCC2=O | O=C1COC2C(O)CC12 | false | CC1CC2C(C)CCC12 | O=C1COC2CCC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
71,159 | 2.60597 | 1.86315 | 1.45623 | 2.4893 | 78.35 | -0.2337 | 0.0626 | 0.2963 | 970.891 | 0.160016 | -381.971278 | -381.96371 | -381.962766 | -382.002817 | 30.624 | CC12CN3C(C13)C21CN1 | CC12CN3C1C3C21CN1 | false | CC12CC3C1C3C21CC1 | C1C2C3C(N13)C21CN1 | 122.171 | 33.1227 | -0.5853 | 2 | 1 |
102,198 | 2.95096 | 0.86584 | 0.7615 | 0.3067 | 90.15 | -0.2588 | 0.0379 | 0.2967 | 1,554.8374 | 0.178705 | -349.894797 | -349.883883 | -349.882939 | -349.932869 | 39.531 | CCC(CC#C)CC#C | C#CCC(CC)CC#C | false | CCCC(CC)CCC | 120.195 | 40.681 | 2.0592 | 0 | 0 | |
23,289 | 3.98152 | 1.08575 | 1.03545 | 0.7234 | 75.89 | -0.2337 | 0.0179 | 0.2516 | 1,189.2528 | 0.148385 | -439.027378 | -439.019508 | -439.018564 | -439.059482 | 31.417 | ON=C1CC2CC1C2O | ON=C1CC2CC1C2O | true | CCC1CC2CC1C2C | N=C1CC2CC1C2 | 127.143 | 31.4423 | 0.2173 | 3 | 2 |
13,713 | 5.30739 | 0.74969 | 0.70503 | 0.1092 | 86.57 | -0.2609 | 0.092 | 0.3528 | 1,725.4016 | 0.222597 | -314.271811 | -314.261755 | -314.260811 | -314.307236 | 36.586 | CCCCC1CC1C | CCCCC1CC1C | true | CCCCC1CC1C | C1CC1 | 112.216 | 36.796 | 2.8326 | 0 | 0 |
122,731 | 9.47057 | 0.39802 | 0.38561 | 1.6405 | 95.34 | -0.2405 | -0.0093 | 0.2312 | 2,674.6721 | 0.156143 | -385.836206 | -385.825417 | -385.824473 | -385.873332 | 37.518 | OCCCCC#CC#C | C#CC#CCCCCO | false | CCCCCCCCC | 122.167 | 37.5458 | 0.7856 | 1 | 1 | |
81,179 | 2.94618 | 1.19614 | 1.0083 | 2.4028 | 78.67 | -0.2537 | 0.0166 | 0.2703 | 1,235.4921 | 0.159124 | -419.126698 | -419.118028 | -419.117084 | -419.161045 | 32.082 | CC1N2CC1(C2)OC=N | CC1N2CC1(OC=N)C2 | false | CCCC12CC(C1)C2C | C1C2CN1C2 | 126.159 | 33.6347 | 0.06657 | 3 | 1 |
45,871 | 2.11963 | 1.7886 | 1.2997 | 1.7066 | 67.99 | -0.244 | -0.0472 | 0.1968 | 993.4166 | 0.099894 | -436.662998 | -436.655 | -436.654056 | -436.696234 | 28.902 | O=C1CN=COC1C#C | C#CC1OC=NCC1=O | false | CCC1CCCCC1C | O=C1CN=COC1 | 123.111 | 32.072 | -0.3842 | 3 | 0 |
79,443 | 2.89546 | 1.76424 | 1.35602 | 2.906 | 67.84 | -0.2263 | -0.0125 | 0.2138 | 935.6401 | 0.126096 | -437.831933 | -437.825178 | -437.824234 | -437.862898 | 27.405 | OC1C2C3NC2C(=O)C13 | O=C1C2NC3C1C(O)C23 | false | CC1C2CC3C1C(C)C23 | O=C1C2CC3C1NC23 | 125.127 | 28.7055 | -1.4836 | 3 | 2 |
21,930 | 7.01545 | 1.30138 | 1.10568 | 4.4744 | 55.37 | -0.2289 | 0.018 | 0.2469 | 988.1744 | 0.097008 | -431.940321 | -431.932888 | -431.931944 | -431.97306 | 26.087 | OCC1=NC(O)=NN1 | OCc1nc(O)n[nH]1 | false | CCC1CCC(C)C1 | c1nc[nH]n1 | 115.092 | 23.9703 | -0.9974 | 4 | 3 |
102,567 | 1.75078 | 1.16652 | 0.86133 | 1.3447 | 89.47 | -0.2559 | 0.0772 | 0.333 | 1,526.7394 | 0.227318 | -389.474326 | -389.463111 | -389.462167 | -389.511633 | 40.907 | CCC(CO)C1CC1C | CCC(CO)C1CC1C | true | CCC(CC)C1CC1C | C1CC1 | 128.215 | 38.1378 | 1.6609 | 1 | 1 |
6,050 | 3.00682 | 1.50926 | 1.2802 | 2.0802 | 66.58 | -0.2581 | 0.0519 | 0.3101 | 1,041.9134 | 0.174365 | -423.275933 | -423.26616 | -423.265216 | -423.309551 | 36.952 | CC(O)C(C)(O)CO | CC(O)C(C)(O)CO | true | CCC(C)(C)C(C)C | 120.148 | 29.3904 | -0.8895 | 3 | 3 | |
33,844 | 4.79554 | 1.07907 | 1.00992 | 3.6885 | 68.14 | -0.2789 | -0.0135 | 0.2654 | 1,138.5479 | 0.099729 | -436.623437 | -436.616053 | -436.615109 | -436.65549 | 27.77 | N#CC12CC3(CO3)C1O2 | N#CC12CC3(CO3)C1O2 | true | CCC12CC1C1(CC1)C2 | C1OC12CC1OC12 | 123.111 | 26.517 | -0.17972 | 3 | 0 |
120,344 | 4.04576 | 0.99329 | 0.88342 | 2.6382 | 77.18 | -0.2465 | -0.0081 | 0.2385 | 1,366.9617 | 0.158433 | -422.995331 | -422.986756 | -422.985812 | -423.029396 | 31.702 | CCOC1C=CC2OC12 | CCOC1C=CC2OC12 | true | CCCC1CCC2CC12 | C1=CC2OC2C1 | 126.155 | 33.215 | 0.7287 | 2 | 0 |
130,173 | 3.64438 | 1.60498 | 1.11586 | 2.4731 | 65.68 | -0.2184 | -0.0102 | 0.2083 | 981.4421 | 0.092467 | -448.904052 | -448.897216 | -448.896272 | -448.93509 | 26.318 | NC1=NNC2=C1C=NO2 | Nc1n[nH]c2oncc12 | false | CC1CCC2CCCC12 | c1n[nH]c2oncc12 | 124.103 | 30.5671 | 0.1331 | 4 | 2 |
68,801 | 2.95589 | 1.25333 | 1.06937 | 0.7712 | 82.48 | -0.2418 | 0.0483 | 0.2901 | 1,196.0987 | 0.156812 | -385.831035 | -385.821763 | -385.820819 | -385.864535 | 35.641 | CC12CC1(O)C(C2)C#C | C#CC1CC2(C)CC12O | false | CCC1CC2(C)CC12C | C1CC2CC12 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
19,231 | 3.01618 | 2.00854 | 1.54324 | 4.2009 | 71.41 | -0.2792 | 0.0285 | 0.3078 | 876.0263 | 0.142923 | -326.71705 | -326.709565 | -326.708621 | -326.748696 | 28.322 | CC1C2CC2C1C#N | CC1C(C#N)C2CC12 | false | CCC1C(C)C2CC12 | C1CC2CC12 | 107.156 | 29.864 | 1.41198 | 1 | 0 |
7,950 | 3.79782 | 1.84253 | 1.28594 | 1.2309 | 55.61 | -0.2834 | -0.0238 | 0.2596 | 870.4027 | 0.095792 | -435.787686 | -435.780758 | -435.779814 | -435.819162 | 25.454 | OC1CC(=O)OC1=N | N=C1OC(=O)CC1O | false | CC1CC(C)C(C)C1 | N=C1CCC(=O)O1 | 115.088 | 24.4425 | -0.72853 | 4 | 2 |
69,648 | 3.76724 | 1.22044 | 1.11314 | 1.4384 | 83.02 | -0.226 | 0.0808 | 0.3068 | 1,196.8724 | 0.181895 | -387.051239 | -387.042837 | -387.041893 | -387.083919 | 33.387 | CC12CC1C1(CCC1)O2 | CC12CC1C1(CCC1)O2 | true | CC12CC1C1(CCC1)C2 | C1CC2(C1)OC1CC12 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
5,619 | 3.13039 | 1.84909 | 1.18239 | 1.288 | 75.64 | -0.1693 | 0.061 | 0.2304 | 1,024.5055 | 0.154757 | -344.014583 | -344.006057 | -344.005113 | -344.047285 | 31.566 | CNC1=CNC=C1C | CNc1c[nH]cc1C | false | CCC1CCCC1C | c1cc[nH]c1 | 110.16 | 35.0764 | 1.36482 | 1 | 2 |
68,586 | 2.03699 | 1.84605 | 1.52252 | 1.572 | 84.43 | -0.2393 | 0.0805 | 0.3198 | 1,066.209 | 0.205315 | -388.290316 | -388.281278 | -388.280334 | -388.322942 | 36.489 | CC12CCC(O1)C2(C)C | CC12CCC(O1)C2(C)C | true | CC12CCC(C1)C2(C)C | C1CC2CC1O2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
74,388 | 3.11409 | 1.52901 | 1.18265 | 0.2235 | 88.56 | -0.2075 | 0.0169 | 0.2244 | 1,125.8574 | 0.182764 | -349.913061 | -349.905022 | -349.904078 | -349.944985 | 32.779 | CC1=CC2(C)C3CC2C13 | CC1=CC2(C)C3CC2C13 | true | CC1CC2(C)C3CC2C13 | C1=CC2C3CC2C13 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
58,298 | 3.52432 | 0.77404 | 0.74005 | 1.3293 | 89.17 | -0.2537 | 0.067 | 0.3207 | 1,709.1369 | 0.226814 | -389.484204 | -389.473081 | -389.472137 | -389.52112 | 41.01 | CC(C)C(O)CC1CC1 | CC(C)C(O)CC1CC1 | true | CC(C)C(C)CC1CC1 | C1CC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
33,192 | 6.38549 | 0.70515 | 0.64516 | 1.8865 | 79.51 | -0.1981 | 0.0335 | 0.2316 | 1,741.8701 | 0.160119 | -419.243903 | -419.234783 | -419.233839 | -419.279206 | 32.64 | CCCNC1=NC=CO1 | CCCNc1ncco1 | false | CCCCC1CCCC1 | c1cocn1 | 126.159 | 35.2837 | 1.4965 | 3 | 1 |
53,972 | 3.05696 | 1.06803 | 1.00682 | 2.7346 | 74.01 | -0.2452 | 0.0228 | 0.2679 | 1,248.556 | 0.143956 | -439.09422 | -439.083814 | -439.08287 | -439.129753 | 38.276 | CC(O)(CC#C)C(N)=O | C#CCC(C)(O)C(N)=O | false | CCCC(C)(C)C(C)C | 127.143 | 33.2682 | -0.754 | 2 | 2 | |
15,291 | 5.8158 | 0.96583 | 0.87935 | 2.7142 | 72.81 | -0.2512 | -0.024 | 0.2272 | 1,260.9125 | 0.128238 | -346.566073 | -346.557702 | -346.556758 | -346.5995 | 30.126 | O=CC1CC1CC#C | C#CCC1CC1C=O | false | CCCC1CC1CC | C1CC1 | 108.14 | 31.111 | 0.8447 | 1 | 0 |
94,112 | 3.87641 | 0.89804 | 0.8562 | 2.9212 | 77.74 | -0.2602 | 0.0267 | 0.2869 | 1,443.5859 | 0.171114 | -440.301233 | -440.291993 | -440.291049 | -440.336201 | 33.21 | CC1COC(C1)OC=N | CC1COC(OC=N)C1 | false | CCCC1CCC(C)C1 | C1CCOC1 | 129.159 | 33.3897 | 0.99257 | 3 | 1 |
98,002 | 2.63192 | 0.60256 | 0.50962 | 3.5555 | 78.07 | -0.2463 | -0.0273 | 0.219 | 2,079.8502 | 0.144844 | -439.035931 | -439.025237 | -439.024292 | -439.074631 | 35.511 | OCC#CCNCC=O | O=CCNCC#CCO | false | CCCCCCCCC | 127.143 | 33.7955 | -1.2294 | 3 | 2 | |
96,867 | 2.143 | 1.4948 | 0.93917 | 2.5418 | 87.48 | -0.2281 | -0.0168 | 0.2114 | 1,308.1589 | 0.169503 | -403.188387 | -403.178552 | -403.177608 | -403.22382 | 35.047 | CN=C1OC(C)C=C1C | CN=C1OC(C)C=C1C | true | CCC1CC(C)CC1C | N=C1C=CCO1 | 125.171 | 37.663 | 1.3797 | 2 | 0 |
11,539 | 3.38117 | 1.35232 | 1.14792 | 2.0564 | 72.45 | -0.235 | -0.0184 | 0.2166 | 1,120.843 | 0.164 | -365.045299 | -365.036243 | -365.035299 | -365.08046 | 31.696 | CCC(=O)CN1CC1 | CCC(=O)CN1CC1 | true | CCC(C)CC1CC1 | C1CN1 | 113.16 | 31.738 | 0.2811 | 2 | 0 |
133,379 | 3.07797 | 1.42444 | 0.97498 | 4.3083 | 67.65 | -0.2277 | -0.0648 | 0.1628 | 1,093.8083 | 0.088919 | -494.00798 | -494.000465 | -493.999521 | -494.040082 | 28.483 | NC1=NOC(=N)C(F)=C1 | N=c1onc(N)cc1F | false | CC1CCC(C)C(C)C1 | N=c1cccno1 | 129.094 | 26.7281 | -0.12463 | 4 | 2 |
87,106 | 2.88914 | 1.22438 | 1.01109 | 3.0029 | 71.71 | -0.2432 | -0.069 | 0.1742 | 1,164.8939 | 0.108508 | -457.714023 | -457.704815 | -457.703871 | -457.748053 | 33.853 | OC1CC1(O)C(=O)C#C | C#CC(=O)C1(O)CC1O | false | CCC(C)C1(C)CC1C | C1CC1 | 126.111 | 29.4136 | -1.3156 | 3 | 2 |
15,685 | 3.26736 | 1.75936 | 1.26421 | 1.785 | 65.33 | -0.2684 | 0.0199 | 0.2883 | 978.6307 | 0.142697 | -401.018197 | -401.010274 | -401.00933 | -401.050958 | 28.399 | CCC1OCOC1=N | CCC1OCOC1=N | true | CCC1CCCC1C | N=C1COCO1 | 115.132 | 28.8427 | 0.74657 | 3 | 1 |
112,273 | 2.25485 | 1.23387 | 0.93519 | 4.0175 | 77.01 | -0.2445 | -0.0276 | 0.217 | 1,326.2967 | 0.169164 | -440.274634 | -440.265064 | -440.26412 | -440.309467 | 34.829 | CCN1CC(=O)C1CO | CCN1CC(=O)C1CO | true | CCC1CC(C)C1CC | O=C1CNC1 | 129.159 | 33.1278 | -0.7481 | 3 | 1 |
100,762 | 2.77882 | 0.87938 | 0.80102 | 0.1716 | 85.28 | -0.2486 | 0.0644 | 0.313 | 1,621.6895 | 0.225715 | -426.635185 | -426.623306 | -426.622362 | -426.672359 | 43.442 | CCC(O)C(O)C(C)C | CCC(O)C(O)C(C)C | true | CCC(C)C(C)C(C)C | 132.203 | 37.1426 | 0.7742 | 2 | 2 | |
57,052 | 2.36764 | 1.31962 | 0.92826 | 2.9203 | 78.63 | -0.2556 | 0.0294 | 0.2851 | 1,282.1691 | 0.169997 | -403.151367 | -403.141679 | -403.140735 | -403.186688 | 34.753 | CC(C#N)C1COC1C | CC(C#N)C1COC1C | true | CCC(C)C1CCC1C | C1COC1 | 125.171 | 33.681 | 1.18098 | 2 | 0 |
119,987 | 2.87312 | 0.87966 | 0.83314 | 1.8793 | 83.21 | -0.2256 | 0.0666 | 0.2923 | 1,576.0404 | 0.203591 | -425.402237 | -425.391526 | -425.390582 | -425.438611 | 38.789 | CCOC1C(O)C1CC | CCOC1C(O)C1CC | true | CCCC1C(C)C1CC | C1CC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
90,647 | 3.85851 | 1.09862 | 1.06303 | 2.9584 | 80.43 | -0.2183 | 0.0352 | 0.2535 | 1,207.4328 | 0.145591 | -401.852034 | -401.84335 | -401.842406 | -401.884902 | 33.72 | CN1CC2C1C2(O)C#C | C#CC1(O)C2CN(C)C21 | false | CCC1(C)C2CC(C)C21 | C1NC2CC12 | 123.155 | 33.6908 | -0.7055 | 2 | 1 |
41,827 | 2.41279 | 1.98049 | 1.48859 | 1.171 | 70.1 | -0.2512 | 0.0681 | 0.3194 | 949.8204 | 0.16228 | -460.163299 | -460.156036 | -460.155092 | -460.195397 | 28.477 | C1OC2CCOCC1O2 | C1CC2OCC(CO1)O2 | false | C1CCC2CCC(C1)C2 | C1CC2OCC(CO1)O2 | 130.143 | 30.049 | 0.1482 | 3 | 0 |
43,845 | 3.02448 | 1.31501 | 1.03308 | 4.5181 | 72.92 | -0.2302 | -0.0877 | 0.1426 | 1,152.5458 | 0.135137 | -421.850605 | -421.84265 | -421.841706 | -421.883489 | 30.435 | O=C1CC2(CC2)CC1=O | O=C1CC2(CC2)CC1=O | true | CC1CC2(CC2)CC1C | O=C1CC2(CC2)CC1=O | 124.139 | 30.915 | 0.6986 | 2 | 0 |
58,580 | 2.64849 | 1.16006 | 1.02888 | 0.0907 | 94.46 | -0.2934 | 0.0701 | 0.3635 | 1,374.672 | 0.252767 | -353.584762 | -353.574339 | -353.573395 | -353.619628 | 40.526 | CC(C)C1(C)CCCC1 | CC(C)C1(C)CCCC1 | true | CC(C)C1(C)CCCC1 | C1CCCC1 | 126.243 | 41.413 | 3.2227 | 0 | 0 |
82,284 | 2.46277 | 1.86067 | 1.18564 | 3.3829 | 74.28 | -0.2462 | -0.0645 | 0.1817 | 1,029.8221 | 0.136272 | -421.842113 | -421.834341 | -421.833396 | -421.874607 | 29.711 | CC1C2OC2C=CC1=O | CC1C(=O)C=CC2OC21 | false | CC1CCC2CC2C1C | O=C1C=CC2OC2C1 | 124.139 | 31.972 | 0.5288 | 2 | 0 |
13,130 | 4.49511 | 1.08318 | 0.92828 | 2.2269 | 62.23 | -0.2589 | -0.033 | 0.226 | 1,206.991 | 0.128432 | -420.86205 | -420.853607 | -420.852663 | -420.895881 | 29.208 | OCCC1OCC1=O | O=C1COC1CCO | false | CCCC1CCC1C | O=C1COC1 | 116.116 | 26.4498 | -0.6633 | 3 | 1 |
7,675 | 3.6199 | 1.81305 | 1.64663 | 1.544 | 67 | -0.2408 | 0.0695 | 0.3104 | 862.6742 | 0.153044 | -384.903122 | -384.895498 | -384.894554 | -384.934967 | 29.642 | CC1(O)CC2OCC12 | CC1(O)CC2OCC21 | false | CC1(C)CC2CCC21 | C1CC2OCC12 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
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 |
125,998 | 4.57831 | 1.35532 | 1.09937 | 4.4706 | 69.58 | -0.234 | 0.0223 | 0.2564 | 1,071.2232 | 0.127575 | -434.092484 | -434.085315 | -434.084371 | -434.124593 | 26.692 | CC1CN2N=CN=C2O1 | CC1Cn2ncnc2O1 | false | CC1CC2CCCC2C1 | c1nc2n(n1)CCO2 | 125.131 | 30.112 | 0.059 | 4 | 0 |
72,979 | 2.71979 | 1.54804 | 1.22028 | 2.6976 | 66.38 | -0.2394 | 0.0036 | 0.243 | 1,011.4084 | 0.111249 | -453.887217 | -453.878531 | -453.877587 | -453.920395 | 31.692 | NC1(C#N)C2OCC12O | N#CC1(N)C2OCC21O | false | CCC1(C)C2CCC21C | C1OC2CC12 | 126.115 | 27.2212 | -1.64902 | 4 | 2 |
60,481 | 5.91057 | 0.48909 | 0.46774 | 4.0185 | 81.24 | -0.2444 | 0.0239 | 0.2683 | 2,288.5609 | 0.180885 | -420.40816 | -420.397278 | -420.396334 | -420.445401 | 37.979 | CC(O)CCNCC#N | CC(O)CCNCC#N | true | CCCCCCC(C)C | 128.175 | 34.7805 | -0.12952 | 3 | 2 | |
88,421 | 2.99378 | 1.08094 | 0.99466 | 1.8047 | 85.67 | -0.2288 | 0.081 | 0.3098 | 1,339.0719 | 0.203719 | -388.262011 | -388.25179 | -388.250846 | -388.29694 | 38.876 | CC1CC1(C)C1CC1O | CC1CC1(C)C1CC1O | true | CC1CC1C1(C)CC1C | C1CC1C1CC1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
56,349 | 4.53994 | 0.83819 | 0.7608 | 4.5693 | 74.52 | -0.2548 | -0.0499 | 0.2049 | 1,440.5143 | 0.123772 | -434.046116 | -434.037098 | -434.036154 | -434.081168 | 31.633 | NC(=NC1COC1)C#N | N#CC(N)=NC1COC1 | false | CCC(C)CC1CCC1 | C1COC1 | 125.131 | 31.8424 | -0.73402 | 3 | 1 |
66,468 | 3.35011 | 1.56586 | 1.44315 | 1.249 | 78.36 | -0.2251 | 0.0771 | 0.3022 | 986.0129 | 0.159333 | -385.821361 | -385.813929 | -385.812985 | -385.852556 | 30.968 | CC12C3C1C1(O)CC2C31 | CC12C3CC4(O)C3C1C42 | false | CC12CC3C1C1C2C31C | C1C2C3C1C1C2C31 | 122.167 | 31.6338 | 0.6331 | 1 | 1 |
115,424 | 3.99101 | 0.90205 | 0.82076 | 1.7091 | 85.69 | -0.2491 | 0.0608 | 0.3098 | 1,466.1662 | 0.181865 | -387.063764 | -387.054204 | -387.05326 | -387.098772 | 35.39 | COC1CCC(C1)C#C | C#CC1CCC(OC)C1 | false | CCC1CCC(CC)C1 | C1CCCC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
123,732 | 4.84552 | 0.97341 | 0.86861 | 3.4006 | 77.2 | -0.2507 | -0.0076 | 0.2431 | 1,327.6043 | 0.149569 | -401.931616 | -401.924008 | -401.923064 | -401.965083 | 28.549 | C1CC(C1)C1=CON=C1 | c1nocc1C1CCC1 | false | C1CCC(C2CCC2)C1 | c1nocc1C1CCC1 | 123.155 | 33.095 | 1.9421 | 2 | 0 |
82,334 | 2.84642 | 1.39794 | 1.04155 | 3.6734 | 79.36 | -0.2484 | 0.0316 | 0.2799 | 1,156.8799 | 0.161149 | -382.075997 | -382.067861 | -382.066917 | -382.108566 | 31.461 | CC1C(CC2CN12)C#N | CC1C(C#N)CC2CN21 | false | CCC1CC2CC2C1C | C1CC2CN2C1 | 122.171 | 33.676 | 0.60258 | 2 | 0 |
123,390 | 7.77211 | 0.79219 | 0.72214 | 2.6534 | 67.31 | -0.2489 | -0.046 | 0.2029 | 1,436.7059 | 0.08716 | -452.662745 | -452.654754 | -452.65381 | -452.696608 | 28.056 | C#CCOC1=CON=N1 | C#CCOc1conn1 | false | CCCCC1CCCC1 | c1conn1 | 124.099 | 28.626 | 0.0816 | 4 | 0 |
24,584 | 4.82161 | 0.99265 | 0.94635 | 3.3824 | 82.57 | -0.2128 | 0.0308 | 0.2436 | 1,300.6417 | 0.162527 | -382.102944 | -382.095168 | -382.094224 | -382.136162 | 29.791 | C1CC(C1)C1=NC=CN1 | c1c[nH]c(C2CCC2)n1 | false | C1CCC(C2CCC2)C1 | c1c[nH]c(C2CCC2)n1 | 122.171 | 35.1797 | 1.6772 | 1 | 1 |
22,651 | 4.02537 | 0.93203 | 0.76387 | 2.3624 | 84.44 | -0.2379 | -0.0841 | 0.1537 | 1,398.6299 | 0.123669 | -437.878058 | -437.869559 | -437.868615 | -437.91216 | 30.559 | ON=C1CCC(C=O)=C1 | O=CC1=CC(=NO)CC1 | false | CCC1CCC(CC)C1 | N=C1C=CCC1 | 125.127 | 32.6025 | 0.7357 | 3 | 1 |
22,255 | 2.06848 | 1.17727 | 0.97893 | 0.4357 | 88.19 | -0.2409 | 0.0161 | 0.257 | 1,413.1686 | 0.214318 | -405.523969 | -405.512574 | -405.51163 | -405.559846 | 42.231 | CC(C)C(=NO)C(C)C | CC(C)C(=NO)C(C)C | true | CCC(C(C)C)C(C)C | 129.203 | 38.8975 | 2.1286 | 2 | 1 | |
6,300 | 4.12541 | 1.09487 | 0.96754 | 3.8492 | 69.33 | -0.2652 | -0.0303 | 0.2349 | 1,215.6047 | 0.139519 | -363.908873 | -363.899529 | -363.898584 | -363.943633 | 32.182 | CC(CC(C)=O)C#N | CC(=O)CC(C)C#N | false | CCC(C)CC(C)C | 111.144 | 30.075 | 1.12518 | 2 | 0 | |
39,383 | 2.26476 | 1.69175 | 1.11421 | 1.6425 | 83.33 | -0.2408 | 0.0235 | 0.2642 | 1,142.6825 | 0.185106 | -387.078225 | -387.070222 | -387.069278 | -387.110862 | 31.824 | C1CC2OC2CCC=C1 | C1=CCCC2OC2CC1 | false | C1CCCC2CC2CC1 | C1=CCCC2OC2CC1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
16,037 | 3.55414 | 1.72616 | 1.42904 | 1.7915 | 76.28 | -0.227 | 0.0204 | 0.2475 | 930.7094 | 0.141448 | -326.648969 | -326.641203 | -326.640259 | -326.680598 | 29.938 | CC1N2CCC12C#C | C#CC12CCN1C2C | false | CCC12CCC1C2C | C1CN2CC12 | 107.156 | 32.349 | 0.4662 | 1 | 0 |
61,453 | 2.44829 | 1.15253 | 0.8847 | 3.957 | 80.07 | -0.2318 | 0.027 | 0.2588 | 1,393.9439 | 0.181632 | -420.421709 | -420.41136 | -420.410415 | -420.457946 | 36.901 | CC(NC(C)=O)C1CN1 | CC(=O)NC(C)C1CN1 | false | CC(C)CC(C)C1CC1 | C1CN1 | 128.175 | 35.0694 | -0.5172 | 2 | 2 |
32,095 | 3.01334 | 1.16189 | 0.89806 | 3.5495 | 82.49 | -0.2283 | -0.0188 | 0.2094 | 1,309.1889 | 0.149032 | -402.015745 | -402.007402 | -402.006458 | -402.049166 | 31.524 | CCC1=CN=CC(O)=C1 | CCc1cncc(O)c1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 123.155 | 35.2798 | 1.3496 | 2 | 1 |
47,101 | 2.62507 | 1.78382 | 1.28539 | 2.1667 | 67.24 | -0.2478 | -0.032 | 0.2157 | 983.2783 | 0.137555 | -458.984216 | -458.976881 | -458.975936 | -459.016909 | 27.533 | O=C1COC2COCC12 | O=C1COC2COCC12 | true | CC1CCC2CCCC12 | O=C1COC2COCC12 | 128.127 | 29.056 | -0.3993 | 3 | 0 |
85,872 | 2.00552 | 1.66332 | 1.26993 | 1.5669 | 78.3 | -0.2477 | 0.0808 | 0.3284 | 1,139.0642 | 0.17913 | -424.203723 | -424.193932 | -424.192988 | -424.237945 | 36.722 | CC1OC(C)(C)C11CO1 | CC1OC(C)(C)C12CO2 | false | CC1CC(C)(C)C12CC2 | C1OCC12CO2 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
51,223 | 4.25256 | 1.01735 | 0.99881 | 2.659 | 72.03 | -0.2382 | -0.026 | 0.2122 | 1,210.9837 | 0.134799 | -421.760424 | -421.752735 | -421.751791 | -421.7936 | 28.916 | O=CCC12CC3OC1C23 | O=CCC12CC3OC1C32 | false | CCCC12CC3CC1C32 | C1C2OC3C1C23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
92,128 | 2.60397 | 1.64183 | 1.21654 | 1.5429 | 78.77 | -0.2106 | 0.0542 | 0.2648 | 1,078.321 | 0.171424 | -403.076593 | -403.068411 | -403.067467 | -403.109494 | 32.131 | OC1CN2CC3(CC3)C12 | OC1CN2CC3(CC3)C12 | true | CC1CC2CC3(CC3)C12 | C1CN2CC3(CC3)C12 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
75,458 | 2.11355 | 1.6398 | 1.37599 | 3.3058 | 70.61 | -0.2433 | -0.0125 | 0.2308 | 1,020.3209 | 0.125121 | -434.094154 | -434.085602 | -434.084658 | -434.127093 | 32.191 | NC1=NCCC1(O)C#N | N#CC1(O)CCN=C1N | false | CCC1(C)CCCC1C | C1=NCCC1 | 125.131 | 31.6692 | -0.99802 | 4 | 2 |
2,190 | 3.82889 | 2.61094 | 1.79849 | 1.6311 | 58.28 | -0.2475 | 0.0213 | 0.2688 | 723.7905 | 0.125617 | -341.831947 | -341.824619 | -341.823675 | -341.863249 | 26.422 | CC1OC(=N)C1N | CC1OC(=N)C1N | true | CC1CC(C)C1C | N=C1CCO1 | 100.121 | 26.2491 | -0.29033 | 3 | 2 |
70,148 | 2.41543 | 1.77209 | 1.28829 | 1.1452 | 83.85 | -0.2334 | 0.0181 | 0.2514 | 1,070.4384 | 0.183351 | -387.082036 | -387.073778 | -387.072834 | -387.114186 | 33.307 | CC12CC1C=CCCO2 | CC12CC1C=CCCO2 | true | CC12CCCCCC1C2 | C1=CC2CC2OCC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
14,539 | 4.68739 | 1.60488 | 1.45394 | 4.5566 | 66.01 | -0.2305 | 0.0192 | 0.2497 | 870.1194 | 0.120385 | -358.791117 | -358.783871 | -358.782927 | -358.822348 | 27.428 | NC1(C#N)C2CNC12 | N#CC1(N)C2CNC21 | false | CCC1(C)C2CCC21 | C1NC2CC12 | 109.132 | 27.8121 | -1.19092 | 3 | 2 |
63,435 | 4.5885 | 0.73756 | 0.71308 | 4.2093 | 81.43 | -0.2747 | 0.0115 | 0.2862 | 1,648.2704 | 0.180253 | -424.250264 | -424.2405 | -424.239555 | -424.285516 | 35.918 | CC1(C)CC(C1)OC=O | CC1(C)CC(OC=O)C1 | false | CCCC1CC(C)(C)C1 | C1CCC1 | 128.171 | 33.952 | 1.348 | 2 | 0 |
94,549 | 2.58601 | 1.41277 | 1.19184 | 2.5931 | 77.68 | -0.2487 | 0.0739 | 0.3226 | 1,147.499 | 0.181618 | -424.197308 | -424.188209 | -424.187265 | -424.231007 | 35.037 | CC1(CO1)C1CCC1O | CC1(C2CCC2O)CO1 | false | CC1CCC1C1(C)CC1 | C1CC(C2CO2)C1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
74,099 | 2.62842 | 1.6936 | 1.22155 | 4.107 | 75.26 | -0.2283 | -0.0536 | 0.1747 | 1,037.3015 | 0.136768 | -421.834023 | -421.826543 | -421.825599 | -421.865865 | 29.073 | CC1=CC(=O)C2CC1O2 | CC1=CC(=O)C2CC1O2 | true | CC1CC(C)C2CC1C2 | O=C1C=CC2CC1O2 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
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