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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5,702 | 4.84133 | 2.11852 | 1.50265 | 2.0086 | 62.67 | -0.1871 | 0.0343 | 0.2214 | 790.3707 | 0.109773 | -382.553606 | -382.547465 | -382.546521 | -382.584274 | 23.129 | C1CC2=C(O1)OC=C2 | c1cc2c(o1)OCC2 | false | C1CC2CCCC2C1 | c1cc2c(o1)OCC2 | 110.112 | 27.907 | 1.2145 | 2 | 0 |
132,994 | 4.1098 | 1.11326 | 0.88072 | 1.8932 | 71.43 | -0.232 | -0.0384 | 0.1937 | 1,220.5578 | 0.100475 | -477.991431 | -477.983731 | -477.982787 | -478.024152 | 27.857 | CN=C1C=C(F)OC=N1 | CN=c1cc(F)ocn1 | false | CCC1CCCC(C)C1 | N=c1ccocn1 | 128.106 | 27.948 | 0.3442 | 3 | 0 |
73,865 | 2.9298 | 1.21248 | 0.93717 | 1.8767 | 86.4 | -0.2241 | 0.0322 | 0.2563 | 1,317.8533 | 0.181013 | -387.10058 | -387.091279 | -387.090335 | -387.134714 | 35.042 | CC1=C(C)CC2(CO2)C1 | CC1=C(C)CC2(CO2)C1 | true | CC1CC2(CC2)CC1C | C1=CCC2(C1)CO2 | 124.183 | 36.291 | 1.8856 | 1 | 0 |
72,335 | 2.26435 | 2.05567 | 1.5466 | 1.5454 | 82.62 | -0.2214 | 0.0348 | 0.2562 | 969.3038 | 0.172595 | -365.977436 | -365.969976 | -365.969032 | -366.008748 | 30.972 | CC12CC=CC1C1NC21 | CC12CC=CC1C1NC12 | false | CC12CCCC1C1CC12 | C1=CC2C(C1)C1NC21 | 121.183 | 36.0657 | 0.9228 | 1 | 1 |
120,486 | 3.43522 | 0.84407 | 0.75863 | 0.9086 | 90.25 | -0.2405 | 0.0808 | 0.3213 | 1,661.9594 | 0.227255 | -389.486727 | -389.47597 | -389.475026 | -389.522828 | 39.618 | CCOC1CC(C)C1C | CCOC1CC(C)C1C | true | CCCC1CC(C)C1C | C1CCC1 | 128.215 | 38.359 | 2.0674 | 1 | 0 |
62,998 | 2.21234 | 1.57489 | 1.23351 | 1.9188 | 68.68 | -0.244 | -0.0309 | 0.213 | 1,061.2087 | 0.132594 | -458.925607 | -458.916799 | -458.915854 | -458.959331 | 32.692 | CC1(O)C2OC2C1C=O | CC1(O)C(C=O)C2OC21 | false | CCC1C2CC2C1(C)C | C1CC2OC12 | 128.127 | 28.8388 | -0.6665 | 3 | 1 |
87,346 | 1.88149 | 1.50734 | 0.97405 | 3.4982 | 74.44 | -0.2527 | 0.0051 | 0.2578 | 1,219.2197 | 0.120663 | -437.817194 | -437.807778 | -437.806833 | -437.851859 | 34.082 | OC1CC1(OC=N)C#C | C#CC1(OC=N)CC1O | false | CCCC1(CC)CC1C | C1CC1 | 125.127 | 32.0565 | -0.25333 | 3 | 2 |
103,391 | 2.28344 | 1.50302 | 1.31574 | 1.9061 | 79.24 | -0.2381 | -0.0217 | 0.2164 | 1,109.8522 | 0.169438 | -403.12822 | -403.119038 | -403.118094 | -403.161966 | 34.544 | CCC1(C)N2CC2C1=O | CCC1(C)C(=O)C2CN21 | false | CCC1(C)C(C)C2CC21 | O=C1CN2CC12 | 125.171 | 34.197 | 0.422 | 2 | 0 |
15,441 | 5.48196 | 0.87237 | 0.82104 | 2.3134 | 65.68 | -0.2598 | 0.0747 | 0.3345 | 1,410.5901 | 0.151479 | -422.030429 | -422.02116 | -422.020215 | -422.065552 | 31.722 | COCC1OC1CO | COCC1OC1CO | true | CCCC1CC1CC | C1CO1 | 118.132 | 27.6228 | -0.6075 | 3 | 1 |
41,558 | 3.23551 | 1.91864 | 1.71454 | 0.9494 | 72.75 | -0.2398 | 0.0676 | 0.3074 | 856.2692 | 0.151254 | -401.880477 | -401.874444 | -401.8735 | -401.910608 | 25.803 | C1OC2C3CC4C3N4C12 | C1OC2C3CC4C3N4C12 | true | C1CC2C1C1CC3C2C13 | C1OC2C3CC4C3N4C12 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
95,066 | 2.71238 | 1.5066 | 1.19625 | 1.2072 | 85.04 | -0.2359 | 0.0802 | 0.3161 | 1,150.7976 | 0.208222 | -388.291034 | -388.282951 | -388.282007 | -388.323007 | 33.484 | CC1CCC2CC(C2)O1 | CC1CCC2CC(C2)O1 | true | CC1CCC2CC(C1)C2 | C1COC2CC(C1)C2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
113,620 | 3.4961 | 0.87207 | 0.83395 | 2.6559 | 85.89 | -0.2594 | -0.0565 | 0.2029 | 1,478.0454 | 0.156806 | -385.864545 | -385.85478 | -385.853836 | -385.899844 | 35.405 | CCC1CC1C(=O)C#C | C#CC(=O)C1CC1CC | false | CCC(C)C1CC1CC | C1CC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
60,879 | 2.25881 | 1.38718 | 1.15543 | 1.2747 | 67.66 | -0.2687 | -0.0467 | 0.222 | 1,107.2451 | 0.108441 | -457.702094 | -457.69304 | -457.692096 | -457.736333 | 32.56 | OC(C=O)C1(CO1)C#C | C#CC1(C(O)C=O)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 126.111 | 29.5868 | -1.0516 | 3 | 1 |
2,356 | 5.58176 | 2.01229 | 1.70091 | 5.1729 | 53.37 | -0.2485 | 0.0153 | 0.2639 | 733.1021 | 0.115284 | -361.727711 | -361.721315 | -361.720371 | -361.758479 | 23.01 | [O-]C(=O)C1CC[NH2+]1 | O=C([O-])C1CC[NH2+]1 | false | CC(C)C1CCC1 | C1C[NH2+]C1 | 101.105 | 20.2044 | -2.928 | 2 | 1 |
126,675 | 6.3712 | 0.72431 | 0.65834 | 1.784 | 75.14 | -0.2487 | 0.0006 | 0.2493 | 1,689.946 | 0.147411 | -439.080239 | -439.071491 | -439.070547 | -439.114761 | 31.293 | CCCOC1=NOC=C1 | CCCOc1ccon1 | false | CCCCC1CCCC1 | c1cnoc1 | 127.143 | 32.289 | 1.4634 | 3 | 0 |
126,815 | 2.84312 | 1.53814 | 1.08341 | 2.5743 | 78.83 | -0.2321 | -0.0597 | 0.1724 | 1,112.5171 | 0.137726 | -418.054183 | -418.046253 | -418.045309 | -418.087018 | 29.724 | CCN1N=CC=CC1=O | CCn1ncccc1=O | false | CCC1CCCCC1C | O=c1cccn[nH]1 | 124.143 | 34.171 | 0.2632 | 3 | 0 |
128,350 | 4.95829 | 1.07987 | 0.89346 | 5.6807 | 75.16 | -0.2281 | -0.0835 | 0.1446 | 1,246.4872 | 0.112654 | -450.092756 | -450.084463 | -450.083519 | -450.126503 | 29.857 | CNC1=NOC(=N)N=C1 | CNc1cnc(=N)on1 | false | CCC1CCC(C)CC1 | N=c1nccno1 | 126.119 | 29.6994 | -0.40923 | 5 | 2 |
59,624 | 3.17199 | 1.15468 | 1.03209 | 3.3678 | 69.4 | -0.2566 | 0.0531 | 0.3097 | 1,214.9918 | 0.147753 | -476.246298 | -476.237538 | -476.236594 | -476.280323 | 32.199 | CC(O)C1COC(=N)O1 | CC(O)C1COC(=N)O1 | true | CC1CCC(C(C)C)C1 | N=C1OCCO1 | 131.131 | 30.2325 | -0.28263 | 4 | 2 |
97,156 | 3.35878 | 1.26402 | 1.09505 | 2.9405 | 81.48 | -0.2395 | 0.0312 | 0.2707 | 1,186.2636 | 0.172213 | -403.152246 | -403.143761 | -403.142816 | -403.185783 | 32.034 | CN=C1CC2CC2CO1 | CN=C1CC2CC2CO1 | true | CCC1CCC2CC2C1 | N=C1CC2CC2CO1 | 125.171 | 35.525 | 1.0711 | 2 | 0 |
42,940 | 2.3508 | 2.07411 | 1.42844 | 3.3123 | 78.42 | -0.232 | -0.0095 | 0.2225 | 961.5505 | 0.162613 | -385.893662 | -385.886869 | -385.885925 | -385.924597 | 28.538 | O=C1C2CC2C2CC1C2 | O=C1C2CC(C2)C2CC12 | false | CC1C2CC(C2)C2CC12 | O=C1C2CC(C2)C2CC12 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
34,525 | 4.40873 | 1.27758 | 1.1677 | 5.599 | 71.51 | -0.275 | -0.0539 | 0.2211 | 1,038.8608 | 0.115227 | -416.807977 | -416.801282 | -416.800338 | -416.83911 | 26.285 | N#CC1=NC2CC(C2)O1 | N#CC1=NC2CC(C2)O1 | true | CCC1CC2CC(C1)C2 | C1=NC2CC(C2)O1 | 122.127 | 30.943 | 0.46968 | 3 | 0 |
68,057 | 2.05963 | 1.83991 | 1.1682 | 4.7904 | 77.46 | -0.2551 | 0.0202 | 0.2752 | 1,098.7472 | 0.145521 | -401.915965 | -401.907144 | -401.9062 | -401.949045 | 33.34 | CC12CC(C)(O1)C2C#N | CC12CC(C)(O1)C2C#N | true | CCC1C2(C)CC1(C)C2 | C1C2CC1O2 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
50,023 | 3.04264 | 1.09321 | 0.99093 | 2.5376 | 73.14 | -0.2599 | -0.0607 | 0.1992 | 1,220.4102 | 0.12259 | -437.874437 | -437.866037 | -437.865093 | -437.90825 | 30.269 | O=CC1NC11CCC1=O | O=CC1NC12CCC2=O | false | CCC1CC12CCC2C | O=C1CCC12CN2 | 125.127 | 29.9597 | -0.7412 | 3 | 1 |
96,245 | 2.38018 | 1.54171 | 1.06899 | 1.2999 | 87.4 | -0.2273 | -0.0235 | 0.2038 | 1,190.538 | 0.184239 | -387.085675 | -387.077199 | -387.076255 | -387.118494 | 33.305 | CC1COCC=CC=C1 | CC1C=CC=CCOC1 | false | CC1CCCCCCC1 | C1=CCCOCC=C1 | 124.183 | 38.263 | 1.7651 | 1 | 0 |
111,803 | 2.75323 | 1.31088 | 1.25321 | 1.6872 | 83.85 | -0.2334 | 0.0769 | 0.3103 | 1,177.7114 | 0.20886 | -388.309526 | -388.30132 | -388.300375 | -388.342239 | 32.889 | CCC1C2CCC1OC2 | CCC1C2CCC1OC2 | true | CCC1C2CCC1CC2 | C1CC2CC1CO2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
52,533 | 3.80805 | 0.83497 | 0.73464 | 4.7898 | 79.71 | -0.2436 | -0.0499 | 0.1937 | 1,561.6386 | 0.133521 | -421.791481 | -421.781693 | -421.780749 | -421.829736 | 32.332 | CC#CC(=O)C1CCO1 | CC#CC(=O)C1CCO1 | true | CCCC(C)C1CCC1 | C1COC1 | 124.139 | 32.814 | 0.3677 | 2 | 0 |
33,624 | 3.57869 | 1.66852 | 1.4804 | 4.7612 | 72.7 | -0.2467 | -0.0049 | 0.2418 | 890.7424 | 0.114702 | -379.584444 | -379.578237 | -379.577293 | -379.614964 | 25.291 | N#CC12C3C4C3N1CC24 | N#CC12C3CN1C1C3C12 | false | CCC12C3CC1C1C3C12 | C1C2C3C4C2N1C34 | 118.139 | 29.308 | -0.17762 | 2 | 0 |
28,264 | 4.80461 | 1.25 | 1.00543 | 1.0241 | 66.95 | -0.1719 | 0.066 | 0.2379 | 1,109.3251 | 0.115182 | -453.967603 | -453.960167 | -453.959223 | -453.999632 | 27.989 | OC1=NC2=C(N1)OCC2 | Oc1nc2c([nH]1)OCC2 | false | CC1CC2CCCC2C1 | c1nc2c([nH]1)OCC2 | 126.115 | 29.4515 | 0.0502 | 3 | 2 |
53,274 | 2.66844 | 1.01777 | 0.84042 | 3.0637 | 83.06 | -0.2394 | 0.0105 | 0.2499 | 1,445.264 | 0.144412 | -401.927137 | -401.916803 | -401.915859 | -401.964455 | 34.976 | CC#CC1CN1C(C)=O | CC#CC1CN1C(C)=O | true | CCCC1CC1C(C)C | C1CN1 | 123.155 | 34.625 | 0.2404 | 1 | 0 |
100,117 | 3.40298 | 0.84434 | 0.83131 | 1.0314 | 93.33 | -0.2299 | 0.0782 | 0.3081 | 1,595.5664 | 0.238749 | -369.590759 | -369.579814 | -369.57887 | -369.626553 | 41.315 | CCC(C)(C)CN1CC1 | CCC(C)(C)CN1CC1 | true | CCC(C)(C)CC1CC1 | C1CN1 | 127.231 | 40.512 | 1.7382 | 1 | 0 |
46,996 | 2.73796 | 1.80082 | 1.41557 | 2.12 | 66.74 | -0.2375 | -0.0276 | 0.2099 | 942.7454 | 0.137924 | -458.989255 | -458.982047 | -458.981103 | -459.021515 | 27.625 | O=C1COC2CCC1O2 | O=C1COC2CCC1O2 | true | CC1CCC2CCC1C2 | O=C1COC2CCC1O2 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
97,571 | 3.42921 | 0.71574 | 0.62658 | 2.7314 | 70.68 | -0.2552 | 0.0053 | 0.2605 | 1,717.7396 | 0.122113 | -475.01172 | -475.001585 | -475.000641 | -475.048676 | 35.206 | NC(=O)C(O)C#CCO | NC(=O)C(O)C#CCO | true | CCCCC(C)C(C)C | 129.115 | 30.063 | -2.1717 | 3 | 3 | |
35,023 | 2.83281 | 1.33908 | 1.09384 | 4.0499 | 72.59 | -0.2618 | -0.0166 | 0.2452 | 1,082.2519 | 0.102224 | -395.70185 | -395.694188 | -395.693243 | -395.734281 | 28.173 | N#CC1C2NCC12C#N | N#CC1C2NCC12C#N | true | CCC1C2CCC12CC | C1NC2CC12 | 119.127 | 28.9397 | -0.37844 | 3 | 1 |
20,100 | 4.92606 | 1.55564 | 1.40457 | 1.4507 | 68.7 | -0.2275 | 0.0729 | 0.3003 | 921.7267 | 0.143125 | -363.785528 | -363.778514 | -363.777569 | -363.816982 | 26.924 | C1NC1C12CC1CO2 | C1OC2(C3CN3)CC12 | false | C1CC1C12CCC1C2 | C1OC2(C3CN3)CC12 | 111.144 | 28.5807 | -0.2529 | 2 | 1 |
83,526 | 2.76816 | 1.73608 | 1.57509 | 1.0948 | 76.36 | -0.2223 | 0.0631 | 0.2853 | 951.9152 | 0.174655 | -403.124158 | -403.117071 | -403.116127 | -403.15507 | 30.02 | OC1C2CCC1N1CC21 | OC1C2CCC1N1CC21 | true | CC1C2CCC1C1CC21 | C1CC2CC1C1CN21 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
83,124 | 2.03128 | 1.82636 | 1.47411 | 4.86 | 72.07 | -0.2363 | 0.0359 | 0.2722 | 1,005.9971 | 0.148135 | -439.116234 | -439.107645 | -439.106701 | -439.149009 | 32.552 | CC12C(O)C1CNC2=O | CC12C(=O)NCC1C2O | false | CC1CCC2C(C)C12C | O=C1NCC2CC12 | 127.143 | 30.6135 | -0.8868 | 2 | 2 |
76,978 | 2.27074 | 1.18835 | 0.9082 | 2.7791 | 78.14 | -0.2395 | -0.0171 | 0.2224 | 1,327.4381 | 0.15774 | -422.998567 | -422.989382 | -422.988438 | -423.033323 | 33.775 | OC1C(C=O)C1C1CC1 | O=CC1C(O)C1C1CC1 | false | CCC1C(C)C1C1CC1 | C1CC1C1CC1 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
81,020 | 2.49865 | 1.78759 | 1.3365 | 1.6333 | 82.32 | -0.2305 | 0.0108 | 0.2413 | 1,053.2295 | 0.182848 | -387.090149 | -387.081928 | -387.080984 | -387.12207 | 33.496 | CC1C2OC1(C)CC=C2 | CC1C2C=CCC1(C)O2 | false | CC1C2CCCC1(C)C2 | C1=CC2CC(C1)O2 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
123,747 | 5.00158 | 0.99648 | 0.95721 | 6.2623 | 76.68 | -0.2468 | 0.018 | 0.2648 | 1,263.6678 | 0.150669 | -398.131635 | -398.124129 | -398.123185 | -398.164639 | 28.173 | C1CC(C1)N1C=NN=C1 | c1nncn1C1CCC1 | false | C1CCC(C2CCC2)C1 | c1nncn1C1CCC1 | 123.159 | 32.91 | 1.0031 | 3 | 0 |
44,082 | 3.63238 | 1.39306 | 1.16479 | 2.952 | 79.44 | -0.2368 | -0.0201 | 0.2167 | 1,080.6158 | 0.159803 | -385.867712 | -385.860219 | -385.859275 | -385.899764 | 29.957 | O=C1CC23CCC2CC13 | O=C1CC23CCC2CC13 | true | CC1CC23CCC2CC13 | O=C1CC23CCC2CC13 | 122.167 | 32.888 | 1.3755 | 1 | 0 |
107,566 | 3.29475 | 1.26929 | 1.04122 | 1.6947 | 83.33 | -0.2408 | 0.0292 | 0.27 | 1,228.749 | 0.183024 | -387.100586 | -387.091957 | -387.091013 | -387.133854 | 33.366 | CCC12CC=CCC1O2 | CCC12CC=CCC1O2 | true | CCC12CCCCC1C2 | C1=CCC2OC2C1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
32,837 | 5.4778 | 0.74338 | 0.69104 | 1.527 | 83.96 | -0.187 | 0.0323 | 0.2192 | 1,687.9158 | 0.171272 | -403.182476 | -403.173008 | -403.172063 | -403.217353 | 34.963 | CCCC1=CC(N)=CO1 | CCCc1cc(N)co1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 125.171 | 37.1154 | 1.8143 | 2 | 1 |
81,096 | 1.98954 | 1.55871 | 1.16599 | 2.0633 | 80.72 | -0.2224 | -0.0354 | 0.187 | 1,172.9993 | 0.169462 | -403.077445 | -403.068217 | -403.067273 | -403.111672 | 34.087 | CC1N2CC1(C=O)C2C | CC1N2CC1(C=O)C2C | true | CCC12CC(C1C)C2C | C1C2CN1C2 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
96,711 | 2.94842 | 1.03196 | 0.81385 | 0.6436 | 83.78 | -0.2464 | -0.0239 | 0.2225 | 1,432.9671 | 0.144496 | -401.894125 | -401.884409 | -401.883464 | -401.929477 | 34.796 | CN=C(OC1CC1)C#C | C#CC(=NC)OC1CC1 | false | CCC(CC)CC1CC1 | C1CC1 | 123.155 | 36.299 | 0.8269 | 2 | 0 |
105,282 | 2.49635 | 1.27531 | 0.96768 | 2.9994 | 77.59 | -0.2604 | -0.0533 | 0.2072 | 1,235.5581 | 0.131626 | -421.778045 | -421.768422 | -421.767477 | -421.812683 | 34.4 | CCC1(OC1C=O)C#C | C#CC1(CC)OC1C=O | false | CCC1CC1(CC)CC | C1CO1 | 124.139 | 32.792 | 0.3661 | 2 | 0 |
23,496 | 3.27017 | 1.50741 | 1.29401 | 1.2305 | 79.3 | -0.2356 | 0.0213 | 0.2569 | 1,016.1908 | 0.149768 | -401.870638 | -401.863711 | -401.862767 | -401.90179 | 28.663 | ON=C1C2CC3C2CC13 | ON=C1C2CC3C1CC23 | false | CCC1C2CC3C1CC23 | N=C1C2CC3C1CC23 | 123.155 | 32.4155 | 1.1024 | 2 | 1 |
52,558 | 4.6907 | 0.68978 | 0.62764 | 3.8522 | 84.96 | -0.2443 | -0.0148 | 0.2295 | 1,806.1795 | 0.145758 | -401.938866 | -401.928682 | -401.927738 | -401.977688 | 34.65 | CC#CC(=O)NC1CC1 | CC#CC(=O)NC1CC1 | true | CCCC(C)CC1CC1 | C1CC1 | 123.155 | 34.6147 | 0.2883 | 1 | 1 |
122,787 | 3.74903 | 0.86889 | 0.74713 | 4.7712 | 74.14 | -0.2474 | -0.074 | 0.1734 | 1,485.9502 | 0.132451 | -458.919654 | -458.909823 | -458.908879 | -458.955581 | 34.39 | OCCOCC(=O)C#C | C#CC(=O)COCCO | false | CCCCCC(C)CC | 128.127 | 31.7448 | -0.8024 | 3 | 1 | |
126,117 | 4.44682 | 1.00041 | 0.82497 | 2.1563 | 77.65 | -0.2563 | -0.0536 | 0.2028 | 1,361.4632 | 0.136986 | -418.054407 | -418.045864 | -418.04492 | -418.088466 | 30.604 | CCC(=O)C1=CC=NN1 | CCC(=O)c1ccn[nH]1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 124.143 | 33.2092 | 1.0024 | 2 | 1 |
60,302 | 5.76888 | 0.4621 | 0.44099 | 4.2457 | 92.37 | -0.2617 | -0.0563 | 0.2054 | 2,451.2276 | 0.179055 | -387.082388 | -387.071189 | -387.070245 | -387.121527 | 38.109 | CC(C)CCC#CC=O | CC(C)CCC#CC=O | true | CCCCCCC(C)C | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
31,292 | 2.01362 | 1.6269 | 0.95235 | 4.8312 | 79.61 | -0.2443 | -0.0394 | 0.2049 | 1,207.9552 | 0.125023 | -400.80053 | -400.792219 | -400.791275 | -400.834334 | 29.974 | CCC1=C(OC=C1)C#N | CCc1ccoc1C#N | false | CCC1CCCC1CC | c1ccoc1 | 121.139 | 32.801 | 1.71368 | 2 | 0 |
18,031 | 3.93047 | 2.05979 | 1.45372 | 3.6733 | 68.82 | -0.2405 | 0.0294 | 0.2699 | 859.2873 | 0.145609 | -363.863054 | -363.856603 | -363.855659 | -363.893513 | 25.387 | C1OC2=NCCCC12 | C1CN=C2OCC2C1 | false | C1CCC2CCC2C1 | C1CN=C2OCC2C1 | 111.144 | 30.978 | 0.8251 | 2 | 0 |
114,032 | 2.79884 | 1.13864 | 0.96755 | 1.7411 | 78.94 | -0.2376 | 0.0677 | 0.3053 | 1,305.5749 | 0.181573 | -424.189838 | -424.18026 | -424.179316 | -424.223844 | 36.355 | CC12CC(CO)C1C2O | CC12CC(CO)C1C2O | true | CCC1CC2(C)C(C)C12 | C1CC2CC12 | 128.171 | 32.7966 | -0.0044 | 2 | 2 |
67,810 | 2.43445 | 1.96003 | 1.6238 | 1.2452 | 68.23 | -0.2089 | 0.0068 | 0.2157 | 889.4525 | 0.124122 | -437.811285 | -437.803739 | -437.802795 | -437.842666 | 30.304 | OC12C=CC3NC1C23O | OC12C=CC3NC1C32O | false | CC12CCC3CC1C32C | C1=CC2C3NC1C23 | 125.127 | 29.7513 | -1.6276 | 3 | 3 |
76,376 | 2.34214 | 1.15824 | 1.12579 | 3.3207 | 83.62 | -0.2394 | 0.0366 | 0.276 | 1,288.0311 | 0.192346 | -404.386454 | -404.37561 | -404.374666 | -404.421981 | 39.759 | CC1C(C)C1(C)C(N)=O | CC1C(C)C1(C)C(N)=O | true | CC(C)C1(C)C(C)C1C | C1CC1 | 127.187 | 35.6294 | 0.7638 | 1 | 1 |
109,618 | 1.87435 | 1.36268 | 1.02545 | 1.6861 | 90.42 | -0.2196 | 0.0492 | 0.2689 | 1,330.6987 | 0.190317 | -367.155114 | -367.144208 | -367.143263 | -367.190749 | 40.1 | CCN1C(C)C1(C)C#C | C#CC1(C)C(C)N1CC | false | CCC1C(C)C1(C)CC | C1CN1 | 123.199 | 39.08 | 1.1023 | 1 | 0 |
20,436 | 4.79151 | 2.16306 | 1.54088 | 3.7191 | 65.55 | -0.2483 | 0.0194 | 0.2677 | 790.6695 | 0.124049 | -358.883099 | -358.877178 | -358.876233 | -358.913257 | 22.43 | C1CN2N=CN=C2C1 | c1nc2n(n1)CCC2 | false | C1CC2CCCC2C1 | c1nc2n(n1)CCC2 | 109.132 | 28.343 | 0.2243 | 3 | 0 |
34,462 | 3.63447 | 1.47691 | 1.25044 | 3.6201 | 76.56 | -0.2429 | 0.0249 | 0.2678 | 1,003.5761 | 0.139152 | -380.845792 | -380.83898 | -380.838036 | -380.876872 | 27.452 | N#CC12CCN3CC1C23 | N#CC12CCN3CC1C32 | false | CCC12CCC3CC1C32 | C1CN2CC3C1C32 | 120.155 | 31.514 | 0.21408 | 2 | 0 |
125,278 | 5.34017 | 1.27075 | 1.03309 | 2.3722 | 74.36 | -0.2073 | 0.0145 | 0.2218 | 1,100.9497 | 0.115327 | -416.832827 | -416.825702 | -416.824757 | -416.864263 | 27.271 | CC1=CC2=C(NN=C2)O1 | Cc1cc2cn[nH]c2o1 | false | CC1CC2CCCC2C1 | c1cc2cn[nH]c2o1 | 122.127 | 33.0967 | 1.46432 | 2 | 1 |
2,626 | 12.47598 | 0.88669 | 0.85681 | 2.247 | 64.49 | -0.2532 | -0.0259 | 0.2274 | 1,259.0437 | 0.122181 | -308.496367 | -308.488128 | -308.487184 | -308.52977 | 27.936 | O=CCCCC#C | C#CCCCC=O | false | CCCCCCC | 96.129 | 28.748 | 0.9888 | 1 | 0 | |
59,085 | 2.12864 | 1.22756 | 0.90867 | 2.8145 | 80.69 | -0.2408 | -0.019 | 0.2218 | 1,359.3933 | 0.179779 | -424.224026 | -424.213734 | -424.21279 | -424.259502 | 37.536 | CC(C)C1C(O)C1C=O | CC(C)C1C(O)C1C=O | true | CCC1C(C)C1C(C)C | C1CC1 | 128.171 | 33.8888 | 0.4482 | 2 | 1 |
44,603 | 2.79758 | 1.87656 | 1.47399 | 2.5312 | 73.3 | -0.2338 | -0.0231 | 0.2107 | 929.1358 | 0.150764 | -401.965241 | -401.958516 | -401.957572 | -401.996434 | 27.431 | O=C1CC2C3CCC1N23 | O=C1CC2C3CCC1N32 | false | CC1CC2C3CCC1C32 | O=C1CC2C3CCC1N32 | 123.155 | 32.061 | 0.1744 | 2 | 0 |
111,730 | 2.85643 | 1.17419 | 0.95483 | 2.8751 | 70.72 | -0.2673 | 0.0024 | 0.2697 | 1,214.102 | 0.124095 | -437.841905 | -437.833513 | -437.832569 | -437.87557 | 30.497 | OCC1C2OCC12C#N | N#CC12COC1C2CO | false | CCC1C2CCC12CC | C1OC2CC12 | 125.127 | 28.3618 | -0.48272 | 3 | 1 |
28,061 | 4.5871 | 0.93892 | 0.7832 | 5.3342 | 76.63 | -0.2068 | 0.0196 | 0.2264 | 1,408.1423 | 0.124716 | -434.109205 | -434.100356 | -434.099412 | -434.145296 | 30.677 | CC1=NC(OC=N)=CN1 | Cc1nc(OC=N)c[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 125.131 | 32.7364 | 0.70399 | 3 | 2 |
65,481 | 3.51575 | 1.10822 | 0.98797 | 4.8257 | 80.67 | -0.2336 | 0.0253 | 0.2589 | 1,251.5207 | 0.158747 | -382.049646 | -382.040865 | -382.039921 | -382.083043 | 33.781 | CC1(CC2(CC2)N1)C#N | CC1(C#N)CC2(CC2)N1 | false | CCC1(C)CC2(CC2)C1 | C1CC2(CC2)N1 | 122.171 | 33.7357 | 0.79458 | 2 | 1 |
55,918 | 4.03793 | 0.94046 | 0.85157 | 1.4173 | 75.19 | -0.2441 | -0.01 | 0.2341 | 1,387.1876 | 0.156923 | -423.008452 | -422.999401 | -422.998457 | -423.043679 | 32.74 | CC(=O)CC1CC2OC12 | CC(=O)CC1CC2OC12 | true | CC(C)CC1CC2CC12 | C1CC2OC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
116,602 | 3.72669 | 0.90395 | 0.80134 | 1.6521 | 79.12 | -0.2512 | 0.0244 | 0.2756 | 1,511.487 | 0.16981 | -440.306933 | -440.297349 | -440.296404 | -440.342707 | 34.108 | CCN=C1COC(C)O1 | CCN=C1COC(C)O1 | true | CCCC1CCC(C)C1 | N=C1COCO1 | 129.159 | 34.475 | 0.7976 | 3 | 0 |
13,986 | 4.82182 | 1.23876 | 1.12459 | 1.5154 | 68.9 | -0.2492 | 0.0797 | 0.3289 | 1,114.6559 | 0.152512 | -384.888721 | -384.880562 | -384.879617 | -384.921834 | 29.463 | COCC12CCC1O2 | COCC12CCC1O2 | true | CCCC12CCC1C2 | C1CC2OC12 | 114.144 | 28.714 | 0.5642 | 2 | 0 |
123,802 | 5.39447 | 0.94556 | 0.83221 | 4.8254 | 71.36 | -0.2363 | -0.0313 | 0.2051 | 1,328.8139 | 0.12529 | -434.003672 | -433.996007 | -433.995063 | -434.036831 | 28.423 | C1CC1NC1=NON=C1 | c1nonc1NC1CC1 | false | C1CCC(CC2CC2)C1 | c1nonc1NC1CC1 | 125.131 | 30.9427 | 0.6439 | 4 | 1 |
78,289 | 2.80492 | 1.33502 | 1.07738 | 1.7816 | 83.31 | -0.2173 | 0.0742 | 0.2915 | 1,235.1879 | 0.179685 | -387.03563 | -387.026325 | -387.02538 | -387.068865 | 36.068 | CC1C2C1C1(C)OC21C | CC1C2C1C1(C)OC21C | true | CC1C2C1C1(C)CC21C | C1C2C1C1OC21 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
95,921 | 2.30119 | 1.50137 | 1.20899 | 3.7863 | 75.27 | -0.2548 | 0.0281 | 0.2829 | 1,110.5941 | 0.159868 | -419.221931 | -419.212756 | -419.211812 | -419.255694 | 34.112 | CC1OCCC1(N)C#N | CC1OCCC1(N)C#N | true | CCC1(C)CCCC1C | C1CCOC1 | 126.159 | 32.5624 | 0.01628 | 3 | 1 |
63,617 | 3.48679 | 1.00501 | 0.90991 | 3.4514 | 80.11 | -0.2451 | -0.0718 | 0.1733 | 1,342.7035 | 0.156747 | -419.198578 | -419.188873 | -419.187929 | -419.233194 | 35.23 | CC1(C)CN1C(=N)C=O | CC1(C)CN1C(=N)C=O | true | CCC(C)C1CC1(C)C | C1CN1 | 126.159 | 34.5757 | 0.25677 | 2 | 1 |
63,678 | 3.69215 | 0.70671 | 0.69393 | 3.8223 | 85.55 | -0.2445 | 0.0353 | 0.2798 | 1,738.9926 | 0.192833 | -404.37138 | -404.360968 | -404.360023 | -404.407868 | 37.769 | CC1(C)CC1CNC=O | CC1(C)CC1CNC=O | true | CCCCC1CC1(C)C | C1CC1 | 127.187 | 35.9547 | 0.7785 | 1 | 1 |
6,506 | 2.84215 | 1.81704 | 1.37763 | 4.2379 | 76.54 | -0.274 | 0.0378 | 0.3118 | 981.7486 | 0.163617 | -327.945894 | -327.936716 | -327.935772 | -327.978896 | 33.97 | CC1(C)CC1(C)C#N | CC1(C)CC1(C)C#N | true | CCC1(C)CC1(C)C | C1CC1 | 109.172 | 32.118 | 1.94618 | 1 | 0 |
97,275 | 2.3948 | 1.16118 | 0.80519 | 4.0925 | 81.97 | -0.2464 | -0.0201 | 0.2263 | 1,418.8671 | 0.145351 | -435.287855 | -435.277795 | -435.276851 | -435.323498 | 34.885 | CN=CN(C=N)C(C)=O | CN=CN(C=N)C(C)=O | true | CCCC(CC)C(C)C | 127.147 | 35.7197 | 0.10007 | 3 | 1 | |
106,909 | 3.04141 | 1.29707 | 1.22042 | 4.4458 | 77.93 | -0.2502 | -0.0527 | 0.1975 | 1,114.0142 | 0.147912 | -401.965819 | -401.957701 | -401.956757 | -401.998622 | 30.962 | CCC12CN1C(=O)C=C2 | CCC12C=CC(=O)N1C2 | false | CCC12CCC(C)C1C2 | O=C1C=CC2CN12 | 123.155 | 33.875 | 0.5472 | 1 | 0 |
108,290 | 3.14724 | 1.27627 | 1.06206 | 2.0389 | 68.38 | -0.2512 | -0.0335 | 0.2177 | 1,131.1497 | 0.134724 | -458.938281 | -458.930005 | -458.929061 | -458.971614 | 30.848 | OCC12CC(=O)C1CO2 | O=C1CC2(CO)OCC12 | false | CCC12CCC1C(C)C2 | O=C1CC2OCC12 | 128.127 | 28.8828 | -0.6633 | 3 | 1 |
51,207 | 3.67715 | 1.15745 | 1.04867 | 2.9019 | 72.57 | -0.24 | -0.0264 | 0.2136 | 1,160.1804 | 0.134199 | -421.739909 | -421.732137 | -421.731193 | -421.77334 | 29.057 | O=CCC12OC3C1CC23 | O=CCC12OC3C1CC32 | false | CCCC12CC3C1CC32 | C1C2C3OC2C13 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
115,532 | 2.43909 | 1.14227 | 1.0003 | 3.411 | 80.01 | -0.2881 | 0.0177 | 0.3058 | 1,309.8819 | 0.169733 | -403.156461 | -403.146774 | -403.14583 | -403.191017 | 35.791 | CCC1CCC1(O)C#N | CCC1CCC1(O)C#N | true | CCC1CCC1(C)CC | C1CCC1 | 125.171 | 33.5778 | 1.06108 | 2 | 1 |
10,165 | 2.64709 | 1.36047 | 0.93893 | 2.4192 | 63.35 | -0.2576 | -0.0506 | 0.2071 | 1,197.5978 | 0.126301 | -420.876647 | -420.867301 | -420.866357 | -420.91201 | 30.537 | COCC(C=O)C=O | COCC(C=O)C=O | true | CCCC(CC)CC | 116.116 | 27.494 | -0.3532 | 3 | 0 | |
125,540 | 4.76414 | 1.13319 | 0.96171 | 1.9542 | 72.66 | -0.2513 | 0.0059 | 0.2572 | 1,204.1596 | 0.125507 | -434.052613 | -434.044598 | -434.043654 | -434.085602 | 29.079 | CC1=NN2CC(O)C2=N1 | Cc1nc2n(n1)CC2O | false | CC1CC2CC(C)C2C1 | c1nc2n(n1)CC2 | 125.131 | 29.7188 | -0.36648 | 4 | 1 |
28,438 | 3.00591 | 1.36926 | 0.95187 | 0.8008 | 83.79 | -0.2185 | -0.014 | 0.2045 | 1,228.0109 | 0.147438 | -402.026958 | -402.018082 | -402.017137 | -402.060732 | 32.985 | CC1=CC=C(O)C(C)=N1 | Cc1ccc(O)c(C)n1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 123.155 | 35.3758 | 1.40404 | 2 | 1 |
124,370 | 5.16597 | 1.00269 | 0.84414 | 4.3149 | 65.61 | -0.261 | -0.0298 | 0.2311 | 1,284.6604 | 0.100949 | -470.035767 | -470.027643 | -470.026698 | -470.069833 | 28.093 | CC(=O)NC1=NOC=N1 | CC(=O)Nc1ncon1 | false | CC(C)CC1CCCC1 | c1ncon1 | 127.103 | 28.6017 | 0.028 | 4 | 1 |
122,736 | 10.47622 | 0.37722 | 0.36824 | 4.238 | 92.76 | -0.2619 | -0.0565 | 0.2054 | 2,881.5372 | 0.179434 | -387.082557 | -387.071301 | -387.070357 | -387.121839 | 37.509 | CCCCCC#CC=O | CCCCCC#CC=O | true | CCCCCCCCC | 124.183 | 37.982 | 1.769 | 1 | 0 | |
25,922 | 2.75743 | 1.65682 | 1.04168 | 3.2539 | 73.95 | -0.1964 | -0.0373 | 0.1591 | 1,092.1811 | 0.124491 | -437.956007 | -437.94805 | -437.947106 | -437.988552 | 30.294 | CC(=O)N1C=CC=C1O | CC(=O)n1cccc1O | false | CC(C)C1CCCC1C | c1cc[nH]c1 | 125.127 | 32.3973 | 0.8538 | 3 | 1 |
45,322 | 2.75137 | 1.683 | 1.2938 | 3.2645 | 69.23 | -0.2499 | -0.032 | 0.2179 | 979.2564 | 0.125458 | -437.900557 | -437.89327 | -437.892326 | -437.932961 | 27.459 | O=C1CC2OC=NCC12 | O=C1CC2OC=NCC12 | true | CC1CC2CCCCC12 | O=C1CC2OC=NCC12 | 125.127 | 31.346 | 0.0025 | 3 | 0 |
63,604 | 4.47196 | 0.6649 | 0.63834 | 5.3682 | 84.9 | -0.2598 | -0.0566 | 0.2032 | 1,730.8801 | 0.13231 | -421.792559 | -421.782676 | -421.781732 | -421.828196 | 34.811 | CC1(O)CC1C#CC=O | CC1(O)CC1C#CC=O | true | CCCCC1CC1(C)C | C1CC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
72,442 | 2.34626 | 2.14164 | 1.50848 | 1.5435 | 76.77 | -0.2338 | 0.0775 | 0.3112 | 951.8083 | 0.173947 | -403.129139 | -403.122025 | -403.12108 | -403.160066 | 30.088 | CC12COC(C1)C1NC21 | CC12COC(C1)C1NC12 | false | CC12CCC(C1)C1CC12 | C1OC2CC1C1NC21 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
28,672 | 3.27406 | 1.07568 | 0.83446 | 1.3862 | 85.71 | -0.1908 | 0.042 | 0.2329 | 1,373.5873 | 0.147133 | -364.82521 | -364.816082 | -364.815138 | -364.859766 | 33.727 | CC1=CC=C(CC#C)N1 | C#CCc1ccc(C)[nH]1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 119.167 | 38.0667 | 1.49882 | 0 | 1 |
31,487 | 3.20479 | 1.04641 | 0.82321 | 1.5464 | 82.06 | -0.175 | 0.0359 | 0.2109 | 1,402.9371 | 0.159465 | -419.239563 | -419.229548 | -419.228604 | -419.275188 | 35.883 | CC1=C(N)C=C(CO)N1 | Cc1[nH]c(CO)cc1N | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 126.159 | 35.8649 | 0.39762 | 2 | 3 |
3,296 | 4.65397 | 2.66529 | 2.15405 | 1.5127 | 59.65 | -0.2097 | 0.0599 | 0.2697 | 657.5896 | 0.138048 | -325.720699 | -325.714314 | -325.71337 | -325.751034 | 24.264 | OC1CN2CCC12 | OC1CN2CCC12 | true | CC1CC2CCC12 | C1CN2CCC12 | 99.133 | 25.9848 | -0.5648 | 2 | 1 |
58,020 | 1.87841 | 1.44808 | 0.93701 | 3.4491 | 79.94 | -0.2674 | -0.0403 | 0.2271 | 1,320.349 | 0.167469 | -403.193547 | -403.182807 | -403.181862 | -403.229918 | 37.753 | CC(C)C(C#N)C(C)=O | CC(=O)C(C#N)C(C)C | false | CCC(C(C)C)C(C)C | 125.171 | 34.622 | 1.37118 | 2 | 0 | |
95,517 | 2.43913 | 1.56953 | 1.24597 | 1.8648 | 84.18 | -0.2408 | 0.0107 | 0.2514 | 1,112.2873 | 0.183526 | -387.093857 | -387.0855 | -387.084556 | -387.126407 | 33.193 | CC1CCC=CC11CO1 | CC1CCC=CC12CO2 | false | CC1CCCCC12CC2 | C1=CC2(CCC1)CO2 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
39,562 | 2.80698 | 2.10416 | 1.66988 | 1.5896 | 79.31 | -0.2139 | 0.011 | 0.2249 | 873.075 | 0.151526 | -364.800421 | -364.794126 | -364.793182 | -364.830654 | 26.962 | C1C=CC2C=CC3C1N23 | C1=CC2C=CC3C(C1)N23 | false | C1CC2CCC3C(C1)C23 | C1=CC2C=CC3C(C1)N23 | 119.167 | 36.1 | 0.9375 | 1 | 0 |
8,743 | 4.07778 | 1.29935 | 1.21368 | 4.2303 | 63.75 | -0.2769 | 0.0117 | 0.2886 | 999.7694 | 0.105857 | -378.681563 | -378.673012 | -378.672068 | -378.714593 | 30.654 | NC(C#C)C(O)C#N | C#CC(N)C(O)C#N | false | CCC(C)C(C)CC | 110.116 | 28.4282 | -1.16862 | 3 | 2 | |
131,724 | 3.07778 | 1.1015 | 0.83422 | 4.8155 | 67.73 | -0.238 | 0.0231 | 0.2611 | 1,327.063 | 0.124682 | -471.209016 | -471.200019 | -471.199075 | -471.243873 | 31.323 | OCC1=NN=C(CO)N1 | OCc1nnc(CO)[nH]1 | false | CCC1CCC(CC)C1 | c1nnc[nH]1 | 129.119 | 28.2283 | -1.2107 | 4 | 3 |
125,187 | 3.39228 | 1.642 | 1.11414 | 5.0646 | 76.19 | -0.1907 | -0.0157 | 0.175 | 1,024.0249 | 0.115229 | -412.993375 | -412.9859 | -412.984955 | -413.025553 | 28.121 | CC1=C2N=NNC2=CN1 | Cc1[nH]cc2[nH]nnc12 | false | CC1CCC2CCCC12 | c1[nH]cc2[nH]nnc12 | 122.131 | 32.9764 | 0.59442 | 2 | 2 |
110,240 | 1.99043 | 1.69221 | 1.09592 | 3.5177 | 69.79 | -0.2404 | -0.0105 | 0.23 | 1,128.0214 | 0.133097 | -458.931756 | -458.922743 | -458.921799 | -458.965742 | 32.79 | COC1C2C(=O)CC12O | COC1C2C(=O)CC12O | true | CCC1C2C(C)CC12C | O=C1CC2CC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
28,913 | 2.32955 | 1.83801 | 1.03154 | 2.9653 | 75.64 | -0.203 | 0.0163 | 0.2193 | 1,091.2364 | 0.126039 | -437.95452 | -437.946465 | -437.945521 | -437.986853 | 31.451 | NC1=C(O)C(O)=CC=C1 | Nc1cccc(O)c1O | false | CC1CCCC(C)C1C | c1ccccc1 | 125.127 | 34.184 | 0.68 | 3 | 3 |
40,923 | 3.64688 | 1.37969 | 1.23448 | 1.0458 | 74.93 | -0.2426 | 0.0584 | 0.3011 | 1,069.966 | 0.160003 | -422.973185 | -422.965739 | -422.964795 | -423.00521 | 29.374 | C1CC2(C1)OC1COC21 | C1CC2(C1)OC1COC12 | false | C1CC2(C1)CC1CCC12 | C1CC2(C1)OC1COC12 | 126.155 | 31.195 | 0.7067 | 2 | 0 |
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