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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
80,402 | 2.84631 | 1.35784 | 1.22028 | 1.2802 | 84.88 | -0.2304 | 0.0767 | 0.3071 | 1,177.6267 | 0.205047 | -388.29529 | -388.285973 | -388.285029 | -388.328716 | 36.645 | CC1C2CC(C)(C)OC12 | CC1C2CC(C)(C)OC12 | true | CC1C2CC(C)(C)CC12 | C1CC2CC2O1 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
66,892 | 2.65142 | 2.11119 | 1.46461 | 4.0219 | 65.13 | -0.2174 | -0.0255 | 0.1919 | 867.4198 | 0.100848 | -436.646036 | -436.639143 | -436.638199 | -436.677101 | 27.155 | OC12C3C=CN(C13)C2=O | O=C1N2C=CC3C2C13O | false | CC1C2CCC3C2C13C | O=C1C2C3C=CN1C32 | 123.111 | 28.2138 | -0.9146 | 2 | 1 |
52,736 | 2.59219 | 0.9976 | 0.74653 | 1.6184 | 75.54 | -0.2512 | -0.0495 | 0.2017 | 1,488.2617 | 0.121005 | -437.902858 | -437.892659 | -437.891715 | -437.939812 | 34.586 | CC#CC(C=O)C(N)=O | CC#CC(C=O)C(N)=O | true | CCCC(CC)C(C)C | 125.127 | 32.1984 | -0.6899 | 2 | 1 | |
35,401 | 2.93491 | 1.57165 | 1.29997 | 4.2495 | 78.41 | -0.252 | 0.0291 | 0.2811 | 1,010.8546 | 0.149663 | -364.772457 | -364.765273 | -364.764329 | -364.804011 | 28.944 | N#CC1CC2C3CC3C12 | N#CC1CC2C3CC3C12 | true | CCC1CC2C3CC3C12 | C1CC2C1C1CC21 | 119.167 | 32.297 | 1.41198 | 1 | 0 |
101,920 | 1.93458 | 1.31967 | 0.94929 | 3.4085 | 75.51 | -0.2452 | 0.0278 | 0.273 | 1,320.0751 | 0.169079 | -440.300079 | -440.289679 | -440.288735 | -440.336751 | 36.5 | CCC(C1CO1)C(N)=O | CCC(C(N)=O)C1CO1 | false | CCC(C(C)C)C1CC1 | C1CO1 | 129.159 | 32.7154 | -0.1033 | 2 | 1 |
15,957 | 3.18398 | 1.91162 | 1.37521 | 1.8297 | 67.18 | -0.2538 | 0.01 | 0.2639 | 896.1018 | 0.117927 | -362.567958 | -362.560502 | -362.559558 | -362.599919 | 27.687 | C#CC1OCC11CN1 | C#CC1OCC12CN2 | false | CCC1CCC12CC2 | C1NC12COC2 | 109.128 | 29.3067 | -0.6396 | 2 | 1 |
126,196 | 1.95798 | 1.69643 | 0.97508 | 2.2332 | 78.7 | -0.2106 | 0.0327 | 0.2434 | 1,235.2267 | 0.159285 | -419.247694 | -419.237981 | -419.237037 | -419.28292 | 34.939 | CCC1=C(C)NN=C1O | CCc1c(O)n[nH]c1C | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 126.159 | 34.3675 | 0.98612 | 2 | 2 |
95,939 | 2.1868 | 1.46635 | 1.36643 | 1.1136 | 71.2 | -0.2393 | -0.0304 | 0.2089 | 1,079.417 | 0.157322 | -460.176917 | -460.167608 | -460.166664 | -460.211202 | 34.229 | CC1(OCCC1O)C=O | CC1(C=O)OCCC1O | false | CCC1(C)CCCC1C | C1CCOC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
12,472 | 3.47207 | 1.94195 | 1.34269 | 5.0761 | 67.94 | -0.2594 | -0.0385 | 0.2209 | 901.0001 | 0.132428 | -383.780991 | -383.774031 | -383.773087 | -383.81236 | 26.219 | O=C1OCCCC=C1 | O=C1C=CCCCO1 | false | CC1CCCCCC1 | O=C1C=CCCCO1 | 112.128 | 29.333 | 0.8796 | 2 | 0 |
122,625 | 3.72786 | 0.6743 | 0.60798 | 2.7359 | 82.72 | -0.2407 | 0.0799 | 0.3206 | 1,883.8301 | 0.204378 | -425.406383 | -425.395749 | -425.394805 | -425.443624 | 37.486 | CC1COC1CCCO | CC1COC1CCCO | true | CCCCC1CCC1C | C1COC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
121,270 | 3.97343 | 0.92891 | 0.8328 | 2.2247 | 78.44 | -0.2276 | 0.0845 | 0.3121 | 1,442.7495 | 0.182846 | -424.198626 | -424.189758 | -424.188814 | -424.232743 | 33.02 | COCC1COC2CC12 | COCC1COC2CC12 | true | CCCC1CCC2CC12 | C1CC2CC2O1 | 128.171 | 33.213 | 0.6677 | 2 | 0 |
80,905 | 2.30812 | 1.37434 | 1.29603 | 0.2085 | 93.7 | -0.2731 | 0.0847 | 0.3578 | 1,223.3527 | 0.227315 | -352.315332 | -352.304964 | -352.30402 | -352.350187 | 39.875 | CC1C2CC1(C)C2(C)C | CC1C2CC1(C)C2(C)C | true | CC1C2CC1(C)C2(C)C | C1C2CC1C2 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
127,096 | 3.95 | 1.05197 | 0.85148 | 2.3535 | 84.97 | -0.1802 | 0.0306 | 0.2107 | 1,390.4618 | 0.171259 | -399.333808 | -399.324121 | -399.323177 | -399.369349 | 34.346 | CN(C)C1=CN(C)N=C1 | CN(C)c1cnn(C)c1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]c1 | 125.175 | 37.535 | 0.4861 | 3 | 0 |
112,520 | 2.28656 | 1.20776 | 1.05799 | 4.1359 | 78.92 | -0.2739 | 0.0038 | 0.2777 | 1,276.4157 | 0.169824 | -403.152391 | -403.142692 | -403.141748 | -403.187656 | 34.9 | CCC1OC(C#N)C1C | CCC1OC(C#N)C1C | true | CCC1CC(CC)C1C | C1COC1 | 125.171 | 33.729 | 1.32348 | 2 | 0 |
39,111 | 3.68337 | 1.14039 | 1.06319 | 1.504 | 83.12 | -0.2279 | 0.0793 | 0.3072 | 1,236.9361 | 0.183419 | -387.037857 | -387.029739 | -387.028795 | -387.070892 | 31.749 | C1C2COC12C1CCC1 | C1CC(C23CC2CO3)C1 | false | C1CC(C23CCC2C3)C1 | C1CC(C23CC2CO3)C1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
16,547 | 2.8908 | 2.4403 | 1.64477 | 3.0998 | 57.12 | -0.2387 | -0.0409 | 0.1978 | 778.7631 | 0.107007 | -419.644029 | -419.637259 | -419.636315 | -419.675237 | 25.154 | OC1C2OCC2C1=O | O=C1C(O)C2OCC12 | false | CC1C(C)C2CCC12 | O=C1CC2OCC12 | 114.1 | 24.2438 | -1.055 | 3 | 1 |
89,703 | 3.697 | 1.25502 | 1.15355 | 3.4339 | 68.95 | -0.2693 | -0.0092 | 0.2601 | 1,066.0287 | 0.125425 | -437.871375 | -437.86404 | -437.863096 | -437.903113 | 28.911 | OC1CC2(CC1O2)C#N | N#CC12CC(O)C(C1)O2 | false | CCC12CC(C)C(C1)C2 | C1CC2CC1O2 | 125.127 | 28.4578 | -0.19772 | 3 | 1 |
99,678 | 1.95368 | 1.42786 | 0.97516 | 3.4237 | 79.7 | -0.2368 | 0.0301 | 0.2668 | 1,279.3657 | 0.172053 | -399.307281 | -399.297815 | -399.296871 | -399.341988 | 34.246 | NCC(C#N)N1CCC1 | N#CC(CN)N1CCC1 | false | CCC(CC)C1CCC1 | C1CNC1 | 125.175 | 34.6454 | -0.45702 | 3 | 1 |
92,777 | 3.36908 | 1.18174 | 0.89898 | 2.3642 | 69.9 | -0.2515 | -0.0903 | 0.1611 | 1,212.5438 | 0.111562 | -457.802524 | -457.794259 | -457.793315 | -457.835891 | 29.679 | OC1CC=C(C=O)C1=O | O=CC1=CCC(O)C1=O | false | CCC1CCC(C)C1C | O=C1C=CCC1 | 126.111 | 29.7778 | -0.5546 | 3 | 1 |
77,803 | 2.49093 | 1.42456 | 1.08514 | 2.5562 | 72.07 | -0.246 | -0.0571 | 0.1888 | 1,117.1767 | 0.121856 | -437.860789 | -437.852334 | -437.85139 | -437.894137 | 30.804 | CN1C2C(=O)CC12C=O | CN1C2C(=O)CC21C=O | false | CCC12CC(C)C1C2C | O=C1CC2NC12 | 125.127 | 29.97 | -0.7891 | 3 | 0 |
131,845 | 5.72752 | 0.78467 | 0.71446 | 1.5074 | 70.13 | -0.2262 | -0.0272 | 0.199 | 1,506.8176 | 0.12486 | -467.341578 | -467.332833 | -467.331889 | -467.376172 | 30.837 | OCCN=C1NN=NN1 | OCCN=c1[nH]nn[nH]1 | false | CCCCC1CCCC1 | N=c1[nH]nn[nH]1 | 129.123 | 28.2492 | -1.9742 | 4 | 3 |
104,137 | 3.57691 | 1.07423 | 1.03221 | 3.5737 | 76.6 | -0.2565 | 0.0296 | 0.286 | 1,254.763 | 0.170057 | -440.299209 | -440.289928 | -440.288984 | -440.3333 | 34.524 | COC1(C)COC(=N)C1 | COC1(C)COC(=N)C1 | true | CCC1(C)CCC(C)C1 | N=C1CCCO1 | 129.159 | 33.7097 | 0.78907 | 3 | 1 |
126,367 | 3.13158 | 1.02159 | 0.82941 | 2.6025 | 81.84 | -0.2445 | 0.0201 | 0.2646 | 1,463.3784 | 0.172153 | -399.380358 | -399.370853 | -399.369908 | -399.416429 | 33.761 | CCC1=NC(CC)=NN1 | CCc1n[nH]c(CC)n1 | false | CCC1CCC(CC)C1 | c1nc[nH]n1 | 125.175 | 35.1387 | 0.9295 | 2 | 1 |
62,752 | 2.49875 | 1.55669 | 1.25669 | 3.9241 | 69.15 | -0.2634 | 0.0028 | 0.2662 | 1,048.9078 | 0.133234 | -458.963663 | -458.954734 | -458.953789 | -458.996732 | 33.42 | CC1(O)C2OC(=O)C12C | CC1(O)C2OC(=O)C21C | false | CC1CC2C(C)(C)C12C | O=C1OC2CC12 | 128.127 | 28.6108 | -0.3173 | 3 | 1 |
23,909 | 4.75542 | 0.90129 | 0.88878 | 1.9432 | 51.37 | -0.2657 | 0.083 | 0.3487 | 1,283.8739 | 0.11385 | -531.30323 | -531.294587 | -531.293643 | -531.337684 | 29.28 | COCCC(F)(F)F | COCCC(F)(F)F | true | CCCCC(C)(C)C | 128.093 | 22.548 | 1.5852 | 1 | 0 | |
22,322 | 3.55627 | 1.19701 | 0.9008 | 3.6273 | 82.7 | -0.1942 | -0.0482 | 0.1461 | 1,244.8859 | 0.123886 | -434.05008 | -434.041326 | -434.040382 | -434.083437 | 32.356 | CC1=CC(=NO)C(=N)N1 | CC1=CC(=NO)C(=N)N1 | true | CCC1CC(C)CC1C | N=C1C=CNC1=N | 125.131 | 33.8409 | 0.30087 | 3 | 3 |
90,240 | 3.4853 | 1.3928 | 1.32124 | 1.7614 | 82.56 | -0.2417 | 0.0567 | 0.2984 | 1,072.6492 | 0.184239 | -386.985988 | -386.978559 | -386.977615 | -387.017333 | 31.155 | CC1CC23COC2C1C3 | CC1CC23COC2C1C3 | true | CC1CC23CCC2C1C3 | C1CC23COC2C1C3 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
29,606 | 3.16202 | 1.14063 | 0.85603 | 2.3231 | 74.44 | -0.2259 | 0.0056 | 0.2315 | 1,298.7041 | 0.123876 | -437.905172 | -437.896642 | -437.895698 | -437.939214 | 30.426 | CC1=COC=C1OC=N | Cc1cocc1OC=N | false | CCCC1CCCC1C | c1ccoc1 | 125.127 | 32.8567 | 1.57389 | 3 | 1 |
15,111 | 8.28916 | 0.72919 | 0.69935 | 1.4181 | 78.69 | -0.2348 | 0.0577 | 0.2925 | 1,596.6751 | 0.163951 | -327.8607 | -327.851746 | -327.850802 | -327.894957 | 32.3 | C#CCCCN1CC1 | C#CCCCN1CC1 | true | CCCCCC1CC1 | C1CN1 | 109.172 | 34.507 | 0.7154 | 1 | 0 |
38,593 | 3.19724 | 2.1845 | 1.86933 | 0.9016 | 72.53 | -0.2244 | 0.0834 | 0.3078 | 806.5864 | 0.152763 | -401.907257 | -401.901815 | -401.900871 | -401.936696 | 24.447 | C1C2C3OC4CC2N1C34 | C1C2OC3C4CN(C14)C23 | false | C1C2CC3C4CC(C14)C23 | C1C2OC3C4CN(C14)C23 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
25,770 | 4.20076 | 1.02464 | 0.82799 | 2.9442 | 77.7 | -0.207 | -0.0362 | 0.1708 | 1,321.0188 | 0.123874 | -437.943172 | -437.934442 | -437.933498 | -437.97673 | 32.096 | CC(=O)C1=CC(O)=CN1 | CC(=O)c1cc(O)c[nH]1 | false | CC1CCC(C(C)C)C1 | c1cc[nH]c1 | 125.127 | 32.462 | 0.9229 | 2 | 2 |
106,878 | 1.92308 | 1.89496 | 1.14826 | 2.4438 | 79.49 | -0.2231 | -0.0219 | 0.2012 | 1,117.4866 | 0.157791 | -423.001117 | -422.992234 | -422.99129 | -423.034602 | 33.089 | COC12CC1(CC2)C=O | COC12CCC1(C=O)C2 | false | CCC12CCC1(CC)C2 | C1CC2CC12 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
27,088 | 3.29408 | 1.44453 | 1.01129 | 1.1493 | 71.14 | -0.1735 | 0.0029 | 0.1764 | 1,098.4089 | 0.113834 | -453.976711 | -453.969072 | -453.968128 | -454.009481 | 29.156 | OC1=C(OC=N)C=CN1 | N=COc1cc[nH]c1O | false | CCCC1CCCC1C | c1cc[nH]c1 | 126.115 | 31.8692 | 0.70617 | 3 | 3 |
29,581 | 2.87832 | 1.34933 | 0.97401 | 1.8229 | 78.12 | -0.1921 | 0.0318 | 0.2238 | 1,204.6688 | 0.149168 | -401.954999 | -401.946741 | -401.945797 | -401.988283 | 31.663 | NC1=COC=C1C1CC1 | Nc1cocc1C1CC1 | false | CC1CCCC1C1CC1 | c1cc(C2CC2)co1 | 123.155 | 35.0954 | 1.7392 | 2 | 1 |
60,170 | 3.31077 | 0.81354 | 0.7212 | 1.5902 | 90.4 | -0.254 | 0.0823 | 0.3362 | 1,727.392 | 0.225489 | -389.495811 | -389.484476 | -389.483532 | -389.532703 | 41.642 | CC(C)CC1OC1(C)C | CC(C)CC1OC1(C)C | true | CC(C)CC1CC1(C)C | C1CO1 | 128.215 | 38.407 | 2.2099 | 1 | 0 |
14,663 | 13.3441 | 0.52909 | 0.51378 | 1.3482 | 90.02 | -0.2278 | -0.0136 | 0.2142 | 2,114.2247 | 0.128317 | -346.553095 | -346.543426 | -346.542481 | -346.589053 | 32.287 | CCC#CC#CCO | CCC#CC#CCO | true | CCCCCCCC | 108.14 | 32.9288 | 0.3955 | 1 | 1 | |
13,706 | 4.66062 | 0.90465 | 0.85389 | 2.3058 | 71.4 | -0.2446 | 0.021 | 0.2656 | 1,354.9669 | 0.128479 | -383.682503 | -383.673457 | -383.672513 | -383.717613 | 31.425 | OCC#CC1CC1O | OCC#CC1CC1O | true | CCCCC1CC1C | C1CC1 | 112.128 | 28.9756 | -0.6371 | 2 | 2 |
73,647 | 2.29569 | 1.67578 | 1.45693 | 3.3393 | 74.83 | -0.2257 | -0.0291 | 0.1967 | 1,020.94 | 0.158886 | -423.046261 | -423.037938 | -423.036994 | -423.07942 | 31.746 | CC12OCCC1CC2=O | CC12OCCC1CC2=O | true | CC1CC2CCCC12C | O=C1CC2CCOC12 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
84,905 | 2.90906 | 1.43206 | 1.0834 | 5.5627 | 70.73 | -0.2679 | -0.0131 | 0.2548 | 1,089.8676 | 0.124824 | -437.888778 | -437.880726 | -437.879781 | -437.921435 | 30.119 | OC1C=CCOC1C#N | N#CC1OCC=CC1O | false | CCC1CCCCC1C | C1=CCOCC1 | 125.127 | 30.4998 | -0.17412 | 3 | 1 |
123,813 | 5.53455 | 1.00001 | 0.89881 | 2.9716 | 70.53 | -0.2323 | 0.0127 | 0.245 | 1,272.426 | 0.126259 | -434.065976 | -434.058412 | -434.057468 | -434.098969 | 28.049 | C1CC1OC1=NNC=N1 | c1nc(OC2CC2)n[nH]1 | false | C1CCC(CC2CC2)C1 | c1nc(OC2CC2)n[nH]1 | 125.131 | 30.0327 | 0.3459 | 3 | 1 |
89,607 | 3.83329 | 1.11605 | 0.94992 | 2.1792 | 73.19 | -0.2408 | -0.0191 | 0.2217 | 1,238.0091 | 0.146179 | -439.062697 | -439.053684 | -439.05274 | -439.096842 | 33.039 | CC(=O)C12CC(O)C1N2 | CC(=O)C12CC(O)C1N2 | true | CC1CC2(C(C)C)CC12 | C1CC2NC12 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
64,202 | 2.44783 | 1.49064 | 1.37441 | 2.4374 | 78.29 | -0.2309 | 0.0672 | 0.2981 | 1,090.8924 | 0.180828 | -424.198803 | -424.189584 | -424.18864 | -424.232538 | 35.368 | CC1(O)CCC11CCO1 | CC1(O)CCC12CCO2 | false | CC1(C)CCC12CCC2 | C1CC2(C1)CCO2 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
108,445 | 2.23184 | 1.76691 | 1.25262 | 2.9225 | 72.36 | -0.2276 | 0.0234 | 0.251 | 1,056.9755 | 0.147422 | -439.078266 | -439.069724 | -439.06878 | -439.111531 | 31.652 | COC12CCC1NC2=O | COC12CCC1NC2=O | true | CCC12CCC1CC2C | O=C1NC2CCC12 | 127.143 | 30.9047 | -0.3362 | 2 | 1 |
64,591 | 3.75914 | 1.18872 | 1.1714 | 2.7262 | 71.26 | -0.2292 | -0.0331 | 0.196 | 1,098.2949 | 0.135688 | -458.955477 | -458.947466 | -458.946522 | -458.988098 | 30.226 | OC1(C=O)C2CCOC12 | O=CC1(O)C2CCOC21 | false | CCC1(C)C2CCCC21 | C1CC2CC2O1 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
42,794 | 2.39728 | 1.78236 | 1.42935 | 3.1617 | 65.37 | -0.2493 | -0.0609 | 0.1884 | 940.7488 | 0.112756 | -457.777959 | -457.77078 | -457.769836 | -457.80988 | 27.301 | O=C1C2CCC(=O)C1O2 | O=C1CCC2OC1C2=O | false | CC1CCC2CC1C2C | O=C1CCC2OC1C2=O | 126.111 | 27.909 | -0.3142 | 3 | 0 |
60,886 | 2.52 | 1.37574 | 1.13576 | 3.5988 | 67 | -0.262 | -0.0415 | 0.2205 | 1,102.3369 | 0.121463 | -475.002464 | -474.993509 | -474.992565 | -475.036606 | 31.989 | OC(C=O)C1(CN1)C=O | O=CC(O)C1(C=O)CN1 | false | CCC(C)C1(CC)CC1 | C1CN1 | 129.115 | 28.8685 | -1.9129 | 4 | 2 |
69,825 | 2.98807 | 1.51897 | 1.24017 | 1.2746 | 85.44 | -0.2143 | 0.0848 | 0.2991 | 1,106.3324 | 0.196518 | -367.184986 | -367.177089 | -367.176145 | -367.216635 | 32.943 | CC12CC1N1CC1CC2 | CC12CCC3CN3C1C2 | false | CC12CCC3CC3C1C2 | C1CC2CN2C2CC12 | 123.199 | 36.24 | 1.243 | 1 | 0 |
21,583 | 7.86698 | 1.33013 | 1.13916 | 5.6744 | 61.22 | -0.2304 | -0.0651 | 0.1653 | 953.9673 | 0.084708 | -410.843533 | -410.836679 | -410.835734 | -410.874611 | 24.702 | NC1=CN(C=O)N=N1 | Nc1cn(C=O)nn1 | false | CCC1CCC(C)C1 | c1c[nH]nn1 | 112.092 | 26.5829 | -1.1014 | 5 | 1 |
18,960 | 6.13234 | 1.38839 | 1.38269 | 1.0307 | 76.22 | -0.2097 | 0.0869 | 0.2966 | 988.4857 | 0.165929 | -327.826459 | -327.819385 | -327.818441 | -327.857696 | 27.936 | CCN1C2C3CC2C13 | CCN1C2C3CC2C31 | false | CCC1C2C3CC2C13 | C1C2C3NC2C13 | 109.172 | 31.553 | 0.7088 | 1 | 0 |
83,671 | 2.25401 | 1.6698 | 1.11985 | 5.5101 | 77.38 | -0.2295 | 0.0194 | 0.2488 | 1,113.8922 | 0.148353 | -398.078669 | -398.070374 | -398.06943 | -398.111639 | 31.06 | CN1C2CNC2C1C#N | CN1C(C#N)C2NCC21 | false | CCC1C(C)C2CCC12 | C1NC2CNC12 | 123.159 | 32.7427 | -0.83562 | 3 | 1 |
13,996 | 4.16456 | 1.47539 | 1.26334 | 1.6249 | 71.53 | -0.2443 | 0.0384 | 0.2827 | 973.7019 | 0.129301 | -346.528495 | -346.520842 | -346.519898 | -346.560619 | 28.499 | C#CC1CC11COC1 | C#CC1CC12COC2 | false | CCC1CC12CCC2 | C1CC12COC2 | 108.14 | 30.192 | 0.6561 | 1 | 0 |
125,589 | 4.28231 | 1.11034 | 0.95181 | 1.8581 | 75.65 | -0.2417 | 0.0199 | 0.2616 | 1,247.1203 | 0.137853 | -414.194414 | -414.186223 | -414.185279 | -414.228889 | 29.628 | CC1=NNC(=N1)N1CC1 | Cc1n[nH]c(N2CC2)n1 | false | CC1CCC(C2CC2)C1 | c1n[nH]c(N2CC2)n1 | 124.147 | 33.3327 | -0.06688 | 3 | 1 |
9,349 | 7.41522 | 0.77649 | 0.71846 | 1.885 | 72.95 | -0.2646 | 0.0217 | 0.2862 | 1,632.1555 | 0.174663 | -386.192464 | -386.18235 | -386.181406 | -386.229117 | 34.197 | CCCOC(=O)CC | CCCOC(=O)CC | true | CCCCC(C)CC | 116.16 | 31.541 | 1.3496 | 2 | 0 | |
56,842 | 3.19881 | 1.13461 | 0.98022 | 2.592 | 69.08 | -0.2561 | 0.0023 | 0.2583 | 1,194.8576 | 0.123638 | -437.807395 | -437.799332 | -437.798388 | -437.840817 | 29.885 | OC(C#N)C1C2CC1O2 | N#CC(O)C1C2CC1O2 | false | CCC(C)C1C2CC1C2 | C1C2CC1O2 | 125.127 | 28.3878 | -0.34182 | 3 | 1 |
7,952 | 3.15229 | 1.66212 | 1.29199 | 2.963 | 74.26 | -0.2333 | -0.0113 | 0.222 | 1,017.0419 | 0.176757 | -349.050609 | -349.042276 | -349.041332 | -349.083194 | 31.899 | CC1CC(=O)CC1C | CC1CC(=O)CC1C | true | CC1CC(C)C(C)C1 | O=C1CCCC1 | 112.172 | 32.569 | 1.6215 | 1 | 0 |
35,081 | 3.38485 | 1.45526 | 1.2764 | 1.5352 | 82.04 | -0.2158 | 0.0057 | 0.2215 | 1,032.0926 | 0.149089 | -364.73902 | -364.731685 | -364.730741 | -364.770518 | 30.025 | C#CC1C=CC2CN1C2 | C#CC1C=CC2CN1C2 | true | CCC1CCC2CC1C2 | C1=CC2CN(C1)C2 | 119.167 | 36.824 | 0.4898 | 1 | 0 |
95,298 | 2.09703 | 1.82024 | 1.39938 | 1.251 | 69.74 | -0.2511 | 0.0558 | 0.3068 | 1,013.2263 | 0.159637 | -460.151918 | -460.143684 | -460.14274 | -460.18432 | 32.422 | OC1CCC2OCC12O | OC1CCC2OCC12O | true | CC1CCC2CCC12C | C1CC2COC2C1 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
71,281 | 2.75766 | 2.03656 | 1.49831 | 1.95 | 74.28 | -0.2434 | 0.0207 | 0.2641 | 918.5536 | 0.149662 | -401.93375 | -401.926813 | -401.925869 | -401.964582 | 28.716 | CC12CC3C(OC=N1)C23 | CC12CC3C(OC=N1)C32 | false | CC12CCCC3C(C1)C32 | C1=NC2CC3C(O1)C23 | 123.155 | 33.367 | 0.8219 | 2 | 0 |
121,615 | 3.12698 | 0.75116 | 0.70964 | 3.4992 | 80.94 | -0.2371 | 0.0396 | 0.2767 | 1,729.8744 | 0.19244 | -441.523962 | -441.512777 | -441.511833 | -441.562061 | 39.264 | CC(C)C(=O)NCCO | CC(C)C(=O)NCCO | true | CCCCC(C)C(C)C | 131.175 | 34.9335 | -0.2491 | 2 | 2 | |
128,876 | 2.03646 | 1.89822 | 0.98246 | 3.1042 | 67.81 | -0.3097 | -0.1124 | 0.1973 | 1,053.2825 | 0.055257 | -430.474069 | -430.467151 | -430.466207 | -430.506009 | 24.259 | N#CC1=C(C=NO1)C#N | N#Cc1cnoc1C#N | false | CCC1CCCC1CC | c1cnoc1 | 119.083 | 25.933 | 0.41796 | 4 | 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 | |
47,067 | 3.09355 | 1.568 | 1.31257 | 5.2839 | 67.37 | -0.2772 | 0.0328 | 0.3101 | 991.8738 | 0.137925 | -458.998456 | -458.99118 | -458.990236 | -459.031019 | 27.661 | O=C1OCC2CCC2O1 | O=C1OCC2CCC2O1 | true | CC1CCC2CCC2C1 | O=C1OCC2CCC2O1 | 128.127 | 28.945 | 0.9318 | 3 | 0 |
53,740 | 3.88024 | 0.73607 | 0.6525 | 5.8698 | 78.33 | -0.2455 | -0.0349 | 0.2106 | 1,666.9659 | 0.122887 | -437.862624 | -437.853194 | -437.85225 | -437.898297 | 33.516 | [NH3+]C1(CC1)C#CC([O-])=O | [NH3+]C1(C#CC(=O)[O-])CC1 | false | CC(C)CCC1(C)CC1 | C1CC1 | 125.127 | 27.6361 | -2.4858 | 2 | 1 |
70,288 | 4.09148 | 1.08121 | 0.95511 | 3.4719 | 82.18 | -0.232 | -0.0624 | 0.1697 | 1,249.7309 | 0.147293 | -401.948966 | -401.940726 | -401.939782 | -401.981744 | 31.225 | CC12CN1CC(C=O)=C2 | CC12C=C(C=O)CN1C2 | false | CCC1CC2CC2(C)C1 | C1=CC2CN2C1 | 123.155 | 34.125 | 0.1996 | 2 | 0 |
3,334 | 4.41232 | 3.45219 | 2.33774 | 2.1283 | 57.21 | -0.2332 | 0.0193 | 0.2525 | 587.3824 | 0.116209 | -324.571081 | -324.565527 | -324.564583 | -324.600322 | 21.259 | C1C2COC=NC12 | C1=NC2CC2CO1 | false | C1CCC2CC2C1 | C1=NC2CC2CO1 | 97.117 | 26.339 | 0.4334 | 2 | 0 |
100,352 | 2.3486 | 1.17134 | 1.00227 | 3.2486 | 78.78 | -0.2515 | 0.0221 | 0.2736 | 1,316.8057 | 0.19225 | -441.514008 | -441.503108 | -441.502164 | -441.549777 | 39.711 | CCC(C)(CO)NC=O | CCC(C)(CO)NC=O | true | CCCC(C)(CC)CC | 131.175 | 34.9815 | -0.1066 | 2 | 2 | |
94,388 | 2.79287 | 1.29621 | 1.18283 | 0.2139 | 89.9 | -0.2333 | 0.0307 | 0.264 | 1,201.8542 | 0.206993 | -351.163399 | -351.154822 | -351.153877 | -351.196369 | 34.293 | CC1CCC11CC=CC1 | CC1CCC12CC=CC2 | false | CC1CCC12CCCC2 | C1=CCC2(C1)CCC2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
64,625 | 2.9937 | 1.42997 | 1.34321 | 2.8316 | 75.39 | -0.2419 | -0.0096 | 0.2323 | 1,010.3554 | 0.124038 | -400.681389 | -400.673658 | -400.672714 | -400.713268 | 30.91 | OC1(C=CC2NC12)C#C | C#CC1(O)C=CC2NC21 | false | CCC1(C)CCC2CC21 | C1=CC2NC2C1 | 121.139 | 33.6345 | -0.7391 | 2 | 2 |
124,463 | 3.19392 | 1.21434 | 1.08502 | 5.7266 | 76.77 | -0.2456 | 0.0094 | 0.255 | 1,183.3683 | 0.160452 | -415.391544 | -415.382664 | -415.38172 | -415.424977 | 33.746 | CC(C)([NH3+])C1=CN=N[N-]1 | CC(C)([NH3+])c1cnn[n-]1 | false | CC(C)(C)C1CCCC1 | c1c[n-]nn1 | 126.163 | 31.2661 | -1.0892 | 2 | 1 |
11,752 | 4.51083 | 1.37837 | 1.2488 | 1.4387 | 75.46 | -0.227 | 0.0851 | 0.3121 | 1,075.6911 | 0.175939 | -348.977072 | -348.96862 | -348.967676 | -349.009766 | 32.007 | CCC12CC1C(C)O2 | CCC12CC1C(C)O2 | true | CCC12CC(C)C1C2 | C1OC2CC12 | 112.172 | 31.676 | 1.5738 | 1 | 0 |
111,812 | 2.95872 | 1.37091 | 1.31105 | 2.1684 | 70 | -0.2413 | 0.0682 | 0.3094 | 1,057.5545 | 0.161257 | -460.14967 | -460.141912 | -460.140968 | -460.18216 | 30.103 | OCC1C2COC1CO2 | OCC1C2COC1CO2 | true | CCC1C2CCC1CC2 | C1OC2COC1C2 | 130.143 | 30.0558 | -0.6075 | 3 | 1 |
21,059 | 4.02515 | 1.90574 | 1.30406 | 1.4168 | 52.55 | -0.23 | 0.0281 | 0.2581 | 855.2441 | 0.083887 | -451.836251 | -451.829047 | -451.828103 | -451.867863 | 25.269 | CN1N=C(O)OC1=O | Cn1nc(O)oc1=O | false | CC1CC(C)C(C)C1 | O=c1[nH]nco1 | 116.076 | 23.4088 | -0.9211 | 5 | 1 |
97,574 | 3.35699 | 0.7462 | 0.64458 | 4.3587 | 70.62 | -0.2555 | -0.0045 | 0.251 | 1,691.3732 | 0.122596 | -475.007347 | -474.997415 | -474.99647 | -475.044156 | 34.295 | [NH3+]CC#CC(O)C([O-])=O | [NH3+]CC#CC(O)C(=O)[O-] | false | CCCCC(C)C(C)C | 129.115 | 26.5449 | -3.6575 | 3 | 2 | |
132,757 | 2.44024 | 1.83497 | 1.05419 | 0.3668 | 67.41 | -0.2553 | -0.0314 | 0.2239 | 1,046.9295 | 0.101098 | -478.039063 | -478.031266 | -478.030322 | -478.073003 | 28.141 | CC1=C(F)C(O)=NC=N1 | Cc1ncnc(O)c1F | false | CC1CCCC(C)C1C | c1cncnc1 | 128.106 | 28.3918 | 0.62972 | 3 | 1 |
2,787 | 4.38748 | 2.39241 | 1.65451 | 1.6477 | 55.21 | -0.2561 | 0.0144 | 0.2705 | 738.5719 | 0.113208 | -361.692023 | -361.685066 | -361.684122 | -361.723232 | 24.279 | COC1COC1=N | COC1COC1=N | true | CCC1CCC1C | N=C1CCO1 | 101.105 | 24.4757 | 0.00887 | 3 | 1 |
52,476 | 4.55023 | 0.55144 | 0.50371 | 4.7017 | 90.74 | -0.2556 | -0.0422 | 0.2134 | 2,094.4532 | 0.098173 | -399.503678 | -399.493608 | -399.492664 | -399.542632 | 33.329 | CC#CC#CC(O)C#N | CC#CC#CC(O)C#N | true | CCCCCC(C)CC | 119.123 | 32.8458 | -0.10242 | 2 | 1 | |
2,066 | 4.58056 | 2.56496 | 1.77558 | 3.2084 | 62.03 | -0.2539 | 0.0233 | 0.2772 | 719.928 | 0.139522 | -325.801905 | -325.795581 | -325.794637 | -325.832153 | 23.991 | N=C1CCCCO1 | N=C1CCCCO1 | true | CC1CCCCC1 | N=C1CCCCO1 | 99.133 | 27.5297 | 1.16417 | 2 | 1 |
129,546 | 3.37041 | 1.21161 | 0.93481 | 2.6408 | 68.13 | -0.2585 | -0.0457 | 0.2127 | 1,173.3959 | 0.100074 | -432.792742 | -432.784529 | -432.783584 | -432.826218 | 29.795 | NC(C#C)C1=CON=N1 | C#CC(N)c1conn1 | false | CCC(C)C1CCCC1 | c1conn1 | 123.115 | 30.0594 | -0.2974 | 4 | 1 |
128,012 | 2.57369 | 1.63779 | 1.00712 | 3.2795 | 72.93 | -0.2432 | -0.0803 | 0.1629 | 1,101.0567 | 0.098903 | -469.953122 | -469.944774 | -469.94383 | -469.986833 | 29.699 | CN=C1ON=NC=C1O | CN=c1onncc1O | false | CCC1CCCCC1C | N=c1ccnno1 | 127.103 | 27.4498 | -0.6943 | 5 | 1 |
71,044 | 3.04614 | 2.10498 | 1.632 | 1.5021 | 84.34 | -0.1925 | -0.0171 | 0.1754 | 884.6894 | 0.160578 | -348.65799 | -348.651318 | -348.650374 | -348.68833 | 28.981 | CC12CC3=CC4C(C14)C23 | CC12CC3=CC4C(C31)C42 | false | CC12CC3CC4C(C31)C42 | C1=C2CC3C2C2C1C32 | 118.179 | 34.767 | 1.8284 | 0 | 0 |
55,796 | 4.27546 | 0.92969 | 0.86143 | 1.8878 | 80.05 | -0.2278 | -0.014 | 0.2138 | 1,408.5107 | 0.170258 | -403.085292 | -403.076473 | -403.075529 | -403.120704 | 32.383 | CC(=O)CC1C2CN1C2 | CC(=O)CC1C2CN1C2 | true | CC(C)CC1C2CC1C2 | C1C2CN1C2 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
41,503 | 2.89177 | 1.49168 | 1.03852 | 0.7216 | 93.75 | -0.203 | -0.0163 | 0.1866 | 1,186.9427 | 0.185478 | -349.964236 | -349.956491 | -349.955546 | -349.996359 | 31.308 | C1CC2=CC=CCCC12 | C1=CCCC2CCC2=C1 | false | C1CCC2CCC2CC1 | C1=CCCC2CCC2=C1 | 120.195 | 39.181 | 2.6728 | 0 | 0 |
95,568 | 2.44954 | 1.59373 | 1.05129 | 3.5659 | 81.39 | -0.2283 | 0.0055 | 0.2338 | 1,167.6836 | 0.172524 | -403.183672 | -403.174928 | -403.173984 | -403.217416 | 32.708 | CN1CCC=CCC1=O | CN1CCC=CCC1=O | true | CC1CCCCCC1C | O=C1CC=CCCN1 | 125.171 | 36.011 | 0.7948 | 1 | 0 |
124,893 | 3.78733 | 1.26088 | 1.0556 | 3.479 | 67.93 | -0.27 | -0.0431 | 0.2269 | 1,104.6065 | 0.111154 | -453.903253 | -453.895388 | -453.894444 | -453.936189 | 28.715 | CC1(CO1)C1=CN=NO1 | CC1(c2cnno2)CO1 | false | CC1(C2CCCC2)CC1 | c1nnoc1C1CO1 | 126.115 | 27.602 | 0.315 | 4 | 0 |
96,419 | 2.10489 | 1.64879 | 1.20187 | 3.5264 | 71.34 | -0.2744 | 0.0254 | 0.2998 | 1,082.066 | 0.149202 | -439.105183 | -439.096933 | -439.095989 | -439.137933 | 31.388 | OC1CCOCC1C#N | N#CC1COCCC1O | false | CCC1CCCCC1C | C1CCOCC1 | 127.143 | 30.5458 | -0.09262 | 3 | 1 |
103,587 | 2.90136 | 1.31255 | 1.17032 | 3.1606 | 76.67 | -0.255 | -0.0379 | 0.2171 | 1,138.155 | 0.146502 | -439.103493 | -439.094696 | -439.093752 | -439.136918 | 32.938 | COC1(C)OC(=N)C=C1 | COC1(C)C=CC(=N)O1 | false | CCC1(C)CCC(C)C1 | N=C1C=CCO1 | 127.143 | 33.3657 | 0.91267 | 3 | 1 |
117,434 | 6.51684 | 0.55863 | 0.52116 | 4.2863 | 74.84 | -0.2666 | -0.031 | 0.2355 | 2,031.4894 | 0.144194 | -439.102835 | -439.092299 | -439.091355 | -439.141479 | 34.64 | COCC(=O)CCC#N | COCC(=O)CCC#N | true | CCCCC(C)CCC | 127.143 | 31.73 | 0.50568 | 3 | 0 | |
76,170 | 1.98294 | 1.41371 | 1.17913 | 4.4111 | 87.74 | -0.2683 | 0.0405 | 0.3088 | 1,230.4503 | 0.191514 | -367.234589 | -367.223766 | -367.222822 | -367.26959 | 39.733 | CC1C(C)(C)C1(C)C#N | CC1C(C)(C)C1(C)C#N | true | CCC1(C)C(C)C1(C)C | C1CC1 | 123.199 | 36.665 | 2.19218 | 1 | 0 |
53,437 | 2.35108 | 1.11837 | 0.91491 | 1.7164 | 86.54 | -0.2421 | 0.047 | 0.289 | 1,411.2036 | 0.181693 | -387.077543 | -387.067369 | -387.066425 | -387.11531 | 35.56 | CC#CC1OCCC1C | CC#CC1OCCC1C | true | CCCC1CCCC1C | C1CCOC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
75,421 | 2.87395 | 1.23549 | 0.94125 | 2.8803 | 85.16 | -0.235 | -0.0094 | 0.2256 | 1,290.7693 | 0.183231 | -387.131354 | -387.122405 | -387.12146 | -387.165279 | 33.989 | CC1=CCCC(=O)CC1 | CC1=CCCC(=O)CC1 | true | CC1CCCC(C)CC1 | O=C1CCC=CCC1 | 124.183 | 37.232 | 2.0758 | 1 | 0 |
69,250 | 2.84565 | 1.56002 | 1.17636 | 3.1024 | 71.74 | -0.2158 | -0.0052 | 0.2106 | 1,030.3041 | 0.125797 | -437.920039 | -437.912567 | -437.911622 | -437.951688 | 29.871 | OC12CC1C(=O)NC=C2 | O=C1NC=CC2(O)CC12 | false | CC1CCCC2(C)CC12 | O=C1NC=CC2CC12 | 125.127 | 30.3395 | -0.6191 | 2 | 2 |
7,964 | 3.53078 | 1.70256 | 1.35196 | 3.3014 | 60.31 | -0.2416 | -0.0184 | 0.2232 | 907.8892 | 0.130001 | -420.904476 | -420.89679 | -420.895846 | -420.936509 | 29.073 | OC1CC(=O)CC1O | O=C1CC(O)C(O)C1 | false | CC1CC(C)C(C)C1 | O=C1CCCC1 | 116.116 | 26.2546 | -0.9289 | 3 | 2 |
42,279 | 3.50066 | 1.23797 | 0.99435 | 5.6459 | 73.02 | -0.2597 | -0.049 | 0.2108 | 1,146.6736 | 0.112933 | -416.797322 | -416.789408 | -416.788464 | -416.830685 | 28.506 | O=C(C#N)N1CC2CC12 | N#CC(=O)N1CC2CC21 | false | CCC(C)C1CC2CC21 | C1NC2CC12 | 122.127 | 29.221 | -0.25932 | 2 | 0 |
77,738 | 2.28707 | 1.96239 | 1.3497 | 1.0846 | 89.5 | -0.2029 | -0.0246 | 0.1783 | 1,048.213 | 0.182096 | -349.864989 | -349.856754 | -349.85581 | -349.89704 | 33.265 | CC1C2=CCC3C2C13C | CC1C2=CCC3C2C13C | true | CC1C2CCC3C2C13C | C1=C2CC3C(C1)C23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
53,775 | 4.54709 | 0.755 | 0.64749 | 4.945 | 73 | -0.2756 | -0.1296 | 0.146 | 1,553.628 | 0.064488 | -451.565265 | -451.556513 | -451.555568 | -451.599875 | 29.647 | NC(=O)C(=O)C#CC#N | N#CC#CC(=O)C(N)=O | false | CCCCC(C)C(C)C | 122.083 | 27.5904 | -1.43222 | 3 | 1 | |
3,625 | 5.45662 | 3.76663 | 3.52129 | 1.7756 | 58.8 | -0.221 | 0.0865 | 0.3075 | 489.8385 | 0.116314 | -287.344 | -287.339568 | -287.338624 | -287.371773 | 18.869 | C1C2C3C4C3N2C14 | C1C2C3C4C1N2C34 | false | C1C2C3C1C1C2C31 | C1C2C3C4C1N2C34 | 93.129 | 24.8 | 0.0711 | 1 | 0 |
13,955 | 5.02309 | 1.33611 | 1.23509 | 4.421 | 68.72 | -0.269 | 0.0313 | 0.3003 | 992.8034 | 0.131755 | -342.760174 | -342.752894 | -342.75195 | -342.792196 | 27.02 | N#CCC12CCC1N2 | N#CCC12CCC1N2 | true | CCCC12CCC1C2 | C1CC2NC12 | 108.144 | 29.1187 | 0.40448 | 2 | 1 |
2,909 | 6.93997 | 2.00177 | 1.58413 | 3.9058 | 62.57 | -0.211 | -0.0019 | 0.2091 | 747.9836 | 0.115013 | -324.612244 | -324.605726 | -324.604782 | -324.644007 | 22.699 | O=CN1CCC=C1 | O=CN1C=CCC1 | false | CCC1CCCC1 | C1=CNCC1 | 97.117 | 26.527 | 0.3622 | 1 | 0 |
92,104 | 2.69439 | 1.67846 | 1.40128 | 1.218 | 78.09 | -0.2096 | 0.0736 | 0.2831 | 1,018.5703 | 0.172458 | -403.10701 | -403.099193 | -403.098249 | -403.138779 | 31.678 | CC12CN3CC(O)C1C23 | CC12CN3CC(O)C1C32 | false | CC1CC2CC3(C)C1C23 | C1CN2CC3C1C32 | 125.171 | 32.9648 | -0.3188 | 2 | 1 |
4,603 | 5.72959 | 1.59545 | 1.25769 | 5.955 | 63.59 | -0.2554 | -0.0771 | 0.1782 | 905.8854 | 0.095785 | -398.655453 | -398.648567 | -398.647622 | -398.686957 | 24.77 | CC1=COC(=O)N=C1 | Cc1cnc(=O)oc1 | false | CC1CCC(C)CC1 | O=c1nccco1 | 111.1 | 27.51 | 0.34322 | 3 | 0 |
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