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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
57,278 | 2.57141 | 1.21557 | 1.03261 | 2.9562 | 82.83 | -0.266 | 0.0357 | 0.3018 | 1,263.2836 | 0.182749 | -383.273828 | -383.264136 | -383.263192 | -383.308193 | 36.418 | CC(N)(C#N)C1CCC1 | CC(N)(C#N)C1CCC1 | true | CCC(C)(C)C1CCC1 | C1CCC1 | 124.187 | 35.5464 | 1.02748 | 2 | 1 |
112,938 | 4.12561 | 0.82234 | 0.72918 | 4.7101 | 77.87 | -0.2319 | 0.0359 | 0.2677 | 1,563.9728 | 0.169325 | -440.297802 | -440.287516 | -440.286572 | -440.334861 | 35.203 | CC(=O)N1CC(CO)C1 | CC(=O)N1CC(CO)C1 | true | CCC1CC(C(C)C)C1 | C1CNC1 | 129.159 | 32.8298 | -0.543 | 2 | 1 |
56,251 | 5.28757 | 0.544 | 0.51699 | 2.4873 | 87.24 | -0.2411 | -0.0069 | 0.2342 | 2,185.9832 | 0.203213 | -388.307336 | -388.296555 | -388.295611 | -388.34542 | 37.978 | CC(=O)CCCC1CC1 | CC(=O)CCCC1CC1 | true | CC(C)CCCC1CC1 | C1CC1 | 126.199 | 37.256 | 2.1557 | 1 | 0 |
7,783 | 3.07678 | 1.7087 | 1.19422 | 3.0055 | 75.11 | -0.2329 | -0.0086 | 0.2243 | 1,046.8082 | 0.178241 | -349.054934 | -349.04698 | -349.046036 | -349.087123 | 30.64 | CC1CCCC(=O)C1 | CC1CCCC(=O)C1 | true | CC1CCCC(C)C1 | O=C1CCCCC1 | 112.172 | 32.639 | 1.7656 | 1 | 0 |
55,913 | 4.07536 | 1.02555 | 0.91051 | 1.2691 | 73.21 | -0.2531 | 0.0299 | 0.2829 | 1,305.3823 | 0.146394 | -439.051374 | -439.04274 | -439.041796 | -439.085596 | 31.536 | CC(=N)OC1CC2OC12 | CC(=N)OC1CC2OC12 | true | CC(C)CC1CC2CC12 | C1CC2OC12 | 127.143 | 31.5517 | 0.53987 | 3 | 1 |
34,723 | 3.88728 | 1.47145 | 1.44701 | 1.616 | 68.29 | -0.242 | 0.0445 | 0.2865 | 924.0352 | 0.113756 | -420.571327 | -420.564856 | -420.563912 | -420.602158 | 26.363 | C#CC1C2C3OC1OC23 | C#CC1C2OC3C(O2)C13 | false | CCC1C2CC3C(C2)C13 | C1C2OC3C1C3O2 | 122.123 | 29.347 | -0.0107 | 2 | 0 |
11,568 | 3.47913 | 1.22321 | 0.9694 | 0.9785 | 79.28 | -0.2349 | 0.0882 | 0.323 | 1,285.0669 | 0.198185 | -350.191436 | -350.181821 | -350.180877 | -350.226144 | 35.275 | CCC(C)OC1CC1 | CCC(C)OC1CC1 | true | CCC(C)CC1CC1 | C1CC1 | 114.188 | 33.86 | 1.9639 | 1 | 0 |
123,962 | 3.84355 | 1.60039 | 1.14043 | 3.3142 | 72.11 | -0.2015 | 0.0058 | 0.2073 | 990.2082 | 0.117678 | -413.013337 | -413.006584 | -413.00564 | -413.044502 | 26.279 | C1N=CNC2=C1C=NN2 | C1=NCc2cn[nH]c2N1 | false | C1CCC2CCCC2C1 | C1=NCc2cn[nH]c2N1 | 122.131 | 34.4064 | 0.3635 | 3 | 2 |
116,898 | 4.39171 | 0.51444 | 0.47274 | 1.4665 | 86.5 | -0.2438 | 0.0383 | 0.2821 | 2,338.9962 | 0.17902 | -424.179471 | -424.167918 | -424.166974 | -424.218492 | 39.038 | COCC#CC(C)CO | COCC#CC(C)CO | true | CCCCCC(C)CC | 128.171 | 35.9018 | 0.2646 | 2 | 1 | |
64,141 | 3.27007 | 1.1116 | 1.03236 | 1.5487 | 76.76 | -0.2528 | 0.0336 | 0.2864 | 1,232.8153 | 0.157346 | -422.993398 | -422.98413 | -422.983186 | -423.02775 | 35.255 | CC1(O)COC(C1)C#C | C#CC1CC(C)(O)CO1 | false | CCC1CCC(C)(C)C1 | C1CCOC1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
82,870 | 2.5224 | 1.93637 | 1.43758 | 2.2383 | 77.89 | -0.2202 | 0.0628 | 0.283 | 977.8404 | 0.172657 | -403.085986 | -403.078451 | -403.077507 | -403.117298 | 31.233 | CC12CN3CC1C(O)C23 | CC12CN3CC1C(O)C32 | false | CC1C2CC3CC2(C)C31 | C1C2CN3CC2C13 | 125.171 | 32.9648 | -0.3188 | 2 | 1 |
88,928 | 3.35242 | 0.92979 | 0.77021 | 4.2884 | 75.54 | -0.2397 | -0.0211 | 0.2185 | 1,431.4895 | 0.122002 | -437.851059 | -437.84174 | -437.840796 | -437.886137 | 33.663 | OC1CC1NC(=O)C#C | C#CC(=O)NC1CC1O | false | CCC(C)CC1CC1C | C1CC1 | 125.127 | 31.3875 | -1.131 | 2 | 2 |
43,320 | 2.79595 | 1.70274 | 1.20789 | 3.348 | 70.51 | -0.2503 | -0.0805 | 0.1698 | 978.4973 | 0.087727 | -419.383739 | -419.376358 | -419.375414 | -419.415567 | 28.026 | O=C1C=CC2OC12C#C | C#CC12OC1C=CC2=O | false | CCC12CC1CCC2C | O=C1C=CC2OC12 | 120.107 | 30.584 | -0.1039 | 2 | 0 |
86,772 | 3.92783 | 0.94477 | 0.81508 | 2.1794 | 74.84 | -0.2495 | -0.0305 | 0.219 | 1,376.5031 | 0.133044 | -421.791606 | -421.782222 | -421.781278 | -421.826372 | 33.853 | OC1CC(CC#C)C1=O | C#CCC1CC(O)C1=O | false | CCCC1CC(C)C1C | O=C1CCC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
1,611 | 4.81982 | 1.94966 | 1.44909 | 3.5222 | 61.23 | -0.2335 | -0.0683 | 0.1652 | 826.9346 | 0.123837 | -341.835805 | -341.827772 | -341.826828 | -341.868118 | 27.441 | CN(C)C(=N)C=O | CN(C)C(=N)C=O | true | CCC(C)C(C)C | 100.121 | 27.4777 | -0.27583 | 2 | 1 | |
94,647 | 3.11941 | 0.86496 | 0.72636 | 3.7228 | 84.17 | -0.2481 | 0.0347 | 0.2828 | 1,597.362 | 0.194318 | -404.368754 | -404.358888 | -404.357943 | -404.404923 | 35.812 | CC1CCC1CNC=O | CC1CCC1CNC=O | true | CCCCC1CCC1C | C1CCC1 | 127.187 | 35.9547 | 0.7785 | 1 | 1 |
44,324 | 3.20832 | 1.922 | 1.55555 | 2.7808 | 73.29 | -0.2314 | -0.0031 | 0.2283 | 868.1171 | 0.127585 | -400.75182 | -400.745702 | -400.744758 | -400.78212 | 25.697 | N=C1OC2C3C=CC1C23 | N=C1OC2C3C=CC1C32 | false | CC1CC2C3CCC1C32 | N=C1OC2C3C=CC1C32 | 121.139 | 32.2097 | 0.79447 | 2 | 1 |
26,663 | 2.22917 | 1.60487 | 0.94791 | 0.671 | 77.76 | -0.1712 | 0.0426 | 0.2139 | 1,228.4203 | 0.145701 | -439.118219 | -439.108098 | -439.107154 | -439.153018 | 35.992 | CC1=C(C)C(O)=C(N)O1 | Cc1oc(N)c(O)c1C | false | CC1CC(C)C(C)C1C | c1ccoc1 | 127.143 | 34.2592 | 1.18424 | 3 | 2 |
13,308 | 6.05903 | 1.23484 | 1.08376 | 4.9281 | 62.15 | -0.2683 | 0.0026 | 0.2709 | 1,023.6104 | 0.108842 | -378.746973 | -378.739827 | -378.738883 | -378.779384 | 24.888 | N#CCC1COC=N1 | N#CCC1COC=N1 | true | CCCC1CCCC1 | C1=NCCO1 | 110.116 | 28.462 | 0.32718 | 3 | 0 |
68,410 | 2.44748 | 1.87098 | 1.42269 | 1.6196 | 82.05 | -0.2204 | 0.0843 | 0.3046 | 1,016.7358 | 0.183012 | -387.060481 | -387.052621 | -387.051677 | -387.092182 | 32.662 | CC12CC(C1)OC21CC1 | CC12CC(C1)OC21CC1 | true | CC12CC(C1)CC21CC1 | C1C2CC1C1(CC1)O2 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
35,410 | 3.11973 | 1.65715 | 1.3696 | 6.2373 | 68.13 | -0.247 | 0.0147 | 0.2618 | 931.4594 | 0.113564 | -416.72841 | -416.721514 | -416.72057 | -416.759832 | 26.911 | N#CC1NC2C3OC3C12 | N#CC1NC2C3OC3C12 | true | CCC1CC2C3CC3C12 | C1NC2C1C1OC21 | 122.127 | 28.4757 | -0.75242 | 3 | 1 |
53,473 | 2.57803 | 0.96971 | 0.80405 | 1.7736 | 78.09 | -0.2381 | -0.0318 | 0.2063 | 1,474.4766 | 0.132536 | -421.789839 | -421.779832 | -421.778888 | -421.827782 | 33.546 | CC#CCC(=O)C1CO1 | CC#CCC(=O)C1CO1 | true | CCCCC(C)C1CC1 | C1CO1 | 124.139 | 32.814 | 0.3677 | 2 | 0 |
1,112 | 4.10896 | 1.96497 | 1.54732 | 1.4832 | 58.71 | -0.2492 | -0.0424 | 0.2068 | 819.2534 | 0.121652 | -345.700085 | -345.691786 | -345.690842 | -345.733546 | 28.109 | CC(=O)CC(C)=O | CC(=O)CC(C)=O | true | CC(C)CC(C)C | 100.117 | 25.979 | 0.5545 | 2 | 0 | |
35,748 | 4.04746 | 1.00128 | 0.88918 | 4.4601 | 76.29 | -0.2736 | 0.0327 | 0.3063 | 1,297.0982 | 0.148662 | -401.960178 | -401.952081 | -401.951136 | -401.993635 | 30.583 | N#CC1CCC2(CO2)C1 | N#CC1CCC2(CO2)C1 | true | CCC1CCC2(CC2)C1 | C1CCC2(C1)CO2 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
6,864 | 3.17646 | 1.87093 | 1.65557 | 1.5433 | 70.63 | -0.2532 | 0.0838 | 0.3371 | 910.3541 | 0.177081 | -386.156675 | -386.148605 | -386.14766 | -386.188367 | 31.713 | CC1(C)OCCCO1 | CC1(C)OCCCO1 | true | CC1(C)CCCCC1 | C1COCOC1 | 116.16 | 30.6 | 1.1594 | 2 | 0 |
69,149 | 2.71803 | 1.67994 | 1.29393 | 3.4646 | 71.94 | -0.2378 | -0.0343 | 0.2034 | 1,008.2131 | 0.135858 | -421.821766 | -421.814251 | -421.813306 | -421.853486 | 29.711 | CC12OC1C(=O)C1CC21 | CC12OC1C(=O)C1CC12 | false | CC1C2CC2C2(C)CC12 | O=C1C2CC2C2OC12 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
36,063 | 2.17927 | 1.44317 | 1.05087 | 5.6087 | 72.96 | -0.2624 | 0.0029 | 0.2653 | 1,149.9762 | 0.125247 | -396.927642 | -396.919138 | -396.918194 | -396.961265 | 30.583 | N#CCC1(CNC1)C#N | N#CCC1(C#N)CNC1 | false | CCCC1(CC)CCC1 | C1CNC1 | 121.143 | 31.1457 | 0.01326 | 3 | 1 |
38,558 | 3.49772 | 2.00285 | 1.68596 | 0.2668 | 82.46 | -0.2103 | 0.0125 | 0.2228 | 862.2621 | 0.163161 | -348.691317 | -348.685512 | -348.684568 | -348.720883 | 26.592 | C1C2CC3C4C=CC13C24 | C1=CC23CC4CC2C1C43 | false | C1CC23CC4CC2C1C43 | C1=CC23CC4CC2C1C43 | 118.179 | 34.767 | 1.8284 | 0 | 0 |
128,922 | 7.18573 | 0.75937 | 0.7181 | 2.7611 | 67.47 | -0.2973 | -0.0353 | 0.262 | 1,457.7821 | 0.102403 | -429.039288 | -429.031452 | -429.030508 | -429.073333 | 26.735 | N#CCCN1C=NN=N1 | N#CCCn1cnnn1 | false | CCCCC1CCCC1 | c1nnn[nH]1 | 123.119 | 28.047 | -0.41322 | 5 | 0 |
78,489 | 3.1744 | 1.31643 | 1.28903 | 2.0958 | 73.58 | -0.2352 | 0.0727 | 0.3079 | 1,071.4449 | 0.160657 | -422.983335 | -422.975578 | -422.974634 | -423.01566 | 30.294 | OC1C2C1C1OCCC21 | OC1C2C3CCOC3C12 | false | CC1C2C3CCCC3C12 | C1CC2C3CC3C2O1 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
127,413 | 3.03678 | 1.69199 | 1.11701 | 5.4274 | 71.77 | -0.2252 | -0.0273 | 0.198 | 1,040.3135 | 0.12601 | -434.021737 | -434.01428 | -434.013336 | -434.0538 | 27.779 | CN1CCC2=NON=C12 | CN1CCc2nonc21 | false | CC1CCC2CCCC12 | C1Cc2nonc2N1 | 125.131 | 31.272 | 0.0619 | 4 | 0 |
89,388 | 2.65047 | 1.44488 | 1.20151 | 2.2193 | 75.92 | -0.2322 | -0.0205 | 0.2116 | 1,107.0785 | 0.159286 | -423.048623 | -423.040131 | -423.039187 | -423.081421 | 32.981 | CC12CC1C(=O)C(O)C2 | CC12CC(O)C(=O)C1C2 | false | CC1CC2(C)CC2C1C | O=C1CCC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
55,353 | 3.08015 | 1.29851 | 1.14914 | 1.7953 | 78.39 | -0.2382 | -0.0147 | 0.2235 | 1,156.1923 | 0.171436 | -403.154985 | -403.14641 | -403.145466 | -403.188836 | 32.356 | CC(=O)C1CCC2CN12 | CC(=O)C1CCC2CN21 | false | CC(C)C1CCC2CC21 | C1CC2CN2C1 | 125.171 | 34.197 | 0.422 | 2 | 0 |
30,638 | 4.64552 | 1.12156 | 0.90863 | 2.7729 | 68.93 | -0.2412 | -0.0284 | 0.2128 | 1,219.96 | 0.113935 | -454.013383 | -454.005379 | -454.004435 | -454.046724 | 28.087 | COC(=O)N1C=CN=C1 | COC(=O)n1ccnc1 | false | CCC(C)C1CCCC1 | c1c[nH]cn1 | 126.115 | 30.03 | 0.4976 | 4 | 0 |
78,617 | 2.90849 | 1.6094 | 1.24438 | 3.8406 | 68.83 | -0.2438 | 0.0011 | 0.2449 | 1,003.7449 | 0.123124 | -437.842165 | -437.834259 | -437.833315 | -437.874305 | 30.19 | CC12C3C(C1O)C(=O)N23 | CC12C(O)C3C(=O)N1C32 | false | CC1C2C(C)C3(C)C1C23 | O=C1C2CC3C2N13 | 125.127 | 28.5358 | -1.0398 | 2 | 1 |
24,974 | 4.70564 | 1.30868 | 1.04275 | 3.6827 | 68.85 | -0.1829 | 0.0374 | 0.2203 | 1,084.7136 | 0.115293 | -453.947137 | -453.940137 | -453.939193 | -453.978551 | 27.15 | N=C1NC2=C(OCC2)O1 | N=c1[nH]c2c(o1)OCC2 | false | CC1CC2CCCC2C1 | N=c1[nH]c2c(o1)OCC2 | 126.115 | 28.1124 | 0.02207 | 3 | 2 |
128,924 | 7.16722 | 0.77117 | 0.73038 | 2.0566 | 68.09 | -0.3052 | -0.0437 | 0.2615 | 1,443.5095 | 0.102935 | -429.045362 | -429.037598 | -429.036654 | -429.079331 | 26.438 | N#CCCN1N=CN=N1 | N#CCCn1ncnn1 | false | CCCCC1CCCC1 | c1nn[nH]n1 | 123.119 | 28.047 | -0.41322 | 5 | 0 |
105,877 | 2.00614 | 1.40508 | 1.27987 | 1.3418 | 86.08 | -0.2424 | 0.071 | 0.3134 | 1,213.6474 | 0.204791 | -388.269021 | -388.259086 | -388.258142 | -388.303429 | 37.735 | CCC12C(C)C1CC2O | CCC12C(O)CC1C2C | false | CCC12C(C)CC1C2C | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
6,741 | 5.83991 | 0.9328 | 0.81246 | 1.3891 | 66.14 | -0.2515 | 0.0107 | 0.2622 | 1,371.4428 | 0.128934 | -417.105021 | -417.095889 | -417.094944 | -417.139491 | 31.454 | CCN=COC(N)=O | CCN=COC(N)=O | true | CCCCCC(C)C | 116.12 | 29.7014 | 0.1299 | 3 | 1 | |
110,904 | 2.66476 | 1.44625 | 1.17022 | 0.9319 | 85.53 | -0.2402 | 0.084 | 0.3242 | 1,178.4329 | 0.207144 | -388.273643 | -388.264889 | -388.263944 | -388.306816 | 34.276 | COC1C2CC(C2)C1C | COC1C2CC(C2)C1C | true | CCC1C2CC(C2)C1C | C1CC2CC1C2 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
32,526 | 1.94586 | 1.61446 | 0.9426 | 1.0484 | 78.3 | -0.2067 | 0.0295 | 0.2362 | 1,273.7216 | 0.158974 | -423.046277 | -423.037156 | -423.036212 | -423.080484 | 33.32 | CCC1=COC=C1OC | CCc1cocc1OC | false | CCC1CCCC1CC | c1ccoc1 | 126.155 | 34.638 | 1.8506 | 2 | 0 |
69,962 | 2.49503 | 1.86489 | 1.36278 | 0.9739 | 74.53 | -0.2315 | 0.0589 | 0.2904 | 998.0148 | 0.158445 | -422.964625 | -422.956549 | -422.955605 | -422.996556 | 32.409 | CC12CC1C1OCC21O | CC12CC1C1OCC12O | false | CC12CCC1C1CC12C | C1OC2C1C1CC12 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
124,687 | 3.96709 | 0.92808 | 0.90644 | 3.5358 | 70.9 | -0.2699 | -0.0358 | 0.2341 | 1,320.2301 | 0.134729 | -455.122132 | -455.113145 | -455.112201 | -455.156653 | 31.83 | CC(CO)C1=CN=NO1 | CC(CO)c1cnno1 | false | CCC(C)C1CCCC1 | c1conn1 | 128.131 | 29.7988 | 0.1654 | 4 | 1 |
49,059 | 2.60989 | 1.66656 | 1.39929 | 2.0626 | 68.24 | -0.2455 | -0.0358 | 0.2097 | 964.5036 | 0.124646 | -437.895902 | -437.888275 | -437.88733 | -437.929255 | 27.864 | O=CC12CCC1OC=N2 | O=CC12CCC1OC=N2 | true | CCC12CCCC1CC2 | C1=NC2CCC2O1 | 125.127 | 31.394 | 0.145 | 3 | 0 |
88,177 | 2.26675 | 1.46439 | 1.11215 | 0.9329 | 78.1 | -0.2518 | 0.0778 | 0.3296 | 1,180.9529 | 0.183035 | -424.21949 | -424.210544 | -424.2096 | -424.253265 | 34.879 | OC1CC11CCCC1O | OC1CCCC12CC2O | false | CC1CCCC12CC2C | C1CCC2(C1)CC2 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
46,929 | 3.44719 | 1.41997 | 1.10564 | 5.4725 | 65.08 | -0.2772 | 0.0369 | 0.3141 | 1,053.1319 | 0.126349 | -475.020952 | -475.013594 | -475.01265 | -475.053274 | 27.762 | O=C1OCC2NC2CO1 | O=C1OCC2NC2CO1 | true | CC1CCC2CC2CC1 | O=C1OCC2NC2CO1 | 129.115 | 28.0117 | -0.5064 | 4 | 1 |
60,221 | 3.63522 | 0.79543 | 0.76891 | 0.127 | 93.95 | -0.2335 | 0.0313 | 0.2648 | 1,658.0413 | 0.229081 | -352.381013 | -352.37101 | -352.370066 | -352.416458 | 37.906 | CC(C)CC1CC=CC1 | CC(C)CC1CC=CC1 | true | CC(C)CC1CCCC1 | C1=CCCC1 | 124.227 | 41.319 | 2.9987 | 0 | 0 |
41,190 | 2.77736 | 1.7704 | 1.58673 | 1.3058 | 83.08 | -0.2258 | 0.0743 | 0.3001 | 970.0142 | 0.185228 | -387.001571 | -386.994523 | -386.993579 | -387.032437 | 30.257 | C1CC23CC(CCO2)C13 | C1CC2CC3(CCC23)O1 | false | C1CC2CC3(C1)CCC23 | C1CC2CC3(CCC23)O1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
78,580 | 5.15473 | 1.06984 | 1.02289 | 0.921 | 83.22 | -0.2159 | 0.045 | 0.2609 | 1,206.4522 | 0.146546 | -364.673229 | -364.665419 | -364.664475 | -364.705291 | 30.994 | CN1C2C3C(C#C)C2C13 | C#CC1C2C3C1C2N3C | false | CCC1C2C3C(C)C2C13 | C1C2C3NC2C13 | 119.167 | 34.642 | 0.178 | 1 | 0 |
55,387 | 2.65411 | 1.50508 | 1.00178 | 6.8333 | 69.96 | -0.2509 | 0.013 | 0.2639 | 1,136.2513 | 0.138195 | -455.213238 | -455.205286 | -455.204342 | -455.246185 | 29.912 | NC1=[NH+]CCC1C([O-])=O | NC1=[NH+]CCC1C(=O)[O-] | false | CC(C)C1CCCC1C | C1=[NH+]CCC1 | 128.131 | 28.1381 | -3.806 | 3 | 2 |
12,885 | 2.59028 | 2.20532 | 1.716 | 1.5467 | 74.53 | -0.2421 | 0.0855 | 0.3276 | 896.0114 | 0.177733 | -349.004902 | -348.996883 | -348.995939 | -349.036647 | 30.831 | CC1C2COCC12C | CC1C2COCC12C | true | CC1C2CCCC12C | C1OCC2CC12 | 112.172 | 31.58 | 1.2888 | 1 | 0 |
110,001 | 1.95206 | 1.50721 | 1.07651 | 2.4859 | 79.37 | -0.2457 | -0.0255 | 0.2202 | 1,230.9262 | 0.180214 | -424.216122 | -424.206135 | -424.205191 | -424.251554 | 35.748 | COC1C(C)CC1C=O | COC1C(C)CC1C=O | true | CCC1CC(C)C1CC | C1CCC1 | 128.171 | 34.132 | 0.8563 | 2 | 0 |
129,049 | 2.73559 | 1.58766 | 1.00461 | 5.2809 | 70.25 | -0.255 | -0.0922 | 0.1628 | 1,074.3521 | 0.089022 | -452.716851 | -452.709335 | -452.70839 | -452.750081 | 26.866 | N=C1C=CON=C1C=O | N=c1cconc1C=O | false | CCC1CCCCC1C | N=c1cconc1 | 124.099 | 27.7452 | -0.03343 | 4 | 1 |
111,195 | 2.53737 | 1.21825 | 0.97405 | 2.4258 | 83.84 | -0.245 | -0.0249 | 0.2201 | 1,304.8422 | 0.182132 | -387.046988 | -387.038142 | -387.037198 | -387.081075 | 33.233 | CCC1C2CC1C2C=O | CCC1C2CC1C2C=O | true | CCC1C2CC1C2CC | C1C2CC1C2 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
111,726 | 2.18372 | 1.45852 | 1.06218 | 1.981 | 76.46 | -0.2352 | 0.0086 | 0.2439 | 1,166.5175 | 0.134237 | -421.735665 | -421.72694 | -421.725996 | -421.769347 | 32.645 | OCC1C2COC12C#C | C#CC12OCC1C2CO | false | CCC1C2CCC12CC | C1OC2CC12 | 124.139 | 31.5818 | -0.3731 | 2 | 1 |
129,367 | 4.48796 | 0.94044 | 0.83205 | 3.3465 | 62.1 | -0.2837 | -0.0855 | 0.1983 | 1,296.364 | 0.088323 | -485.991673 | -485.983816 | -485.982871 | -486.026 | 26.545 | N=COCC1=NON=N1 | N=COCc1nnon1 | false | CCCCC1CCCC1 | c1nnon1 | 128.091 | 25.6657 | -0.41173 | 6 | 1 |
60,938 | 3.65028 | 1.1203 | 0.99317 | 2.0913 | 73.32 | -0.2436 | 0.0209 | 0.2645 | 1,208.3061 | 0.147074 | -439.027833 | -439.019461 | -439.018517 | -439.061524 | 30.689 | CN(C=O)C1C2CC1O2 | CN(C=O)C1C2CC1O2 | true | CCC(C)C1C2CC1C2 | C1C2CC1O2 | 127.143 | 30.893 | -0.3857 | 2 | 0 |
21,520 | 3.61728 | 1.86282 | 1.23025 | 4.6408 | 60.64 | -0.2413 | -0.0397 | 0.2016 | 884.3048 | 0.084028 | -414.669025 | -414.662072 | -414.661128 | -414.7002 | 25.191 | NC1=C(C=O)C=NO1 | Nc1oncc1C=O | false | CCC1CCCC1C | c1cnoc1 | 112.088 | 26.3029 | 0.0693 | 4 | 1 |
93,024 | 2.2311 | 1.92246 | 1.25565 | 2.3219 | 79.13 | -0.2291 | 0.0205 | 0.2496 | 1,061.9734 | 0.171541 | -403.159027 | -403.150575 | -403.14963 | -403.191674 | 32.972 | CC1OC=NC2CC12C | CC1OC=NC2CC21C | false | CC1CCCC2CC12C | C1=NC2CC2CO1 | 125.171 | 35.551 | 1.212 | 2 | 0 |
78,137 | 1.90338 | 1.74652 | 0.98654 | 4.2599 | 84.29 | -0.2298 | -0.041 | 0.1888 | 1,231.1212 | 0.159022 | -385.927073 | -385.918503 | -385.917559 | -385.960041 | 32.66 | CC1C2C1C(C)=CC2=O | CC1=CC(=O)C2C(C)C12 | false | CC1CC(C)C2C(C)C12 | O=C1C=CC2CC12 | 122.167 | 34.908 | 1.3975 | 1 | 0 |
6,657 | 7.10076 | 0.75028 | 0.69442 | 6.8656 | 66.1 | -0.2589 | 0.0184 | 0.2772 | 1,518.169 | 0.12952 | -379.978385 | -379.969039 | -379.968095 | -380.014276 | 31.277 | NC(=O)CCCC#N | N#CCCCC(N)=O | false | CCCCCC(C)C | 112.132 | 28.6584 | 0.16558 | 2 | 1 | |
15,946 | 3.53042 | 1.82043 | 1.48891 | 2.4422 | 67.01 | -0.2439 | 0.0605 | 0.3045 | 899.8791 | 0.154274 | -384.902202 | -384.894619 | -384.893675 | -384.934355 | 28.613 | OCC12CCC1CO2 | OCC12CCC1CO2 | true | CCC12CCC1CC2 | C1CC2OCC12 | 114.144 | 28.4928 | 0.1577 | 2 | 1 |
25,995 | 4.68955 | 0.96218 | 0.92469 | 3.5262 | 75.76 | -0.2163 | 0.0324 | 0.2486 | 1,307.9856 | 0.136506 | -418.047104 | -418.038549 | -418.037605 | -418.081588 | 31.417 | CC(=N)OC1=CNC=C1 | CC(=N)Oc1cc[nH]c1 | false | CC(C)CC1CCCC1 | c1cc[nH]c1 | 124.143 | 34.8214 | 1.39067 | 2 | 2 |
35,476 | 3.9187 | 1.16893 | 0.98135 | 3.9302 | 73.62 | -0.2686 | -0.0245 | 0.2441 | 1,159.2968 | 0.125917 | -400.749521 | -400.7421 | -400.741156 | -400.781753 | 28.283 | N#CC1CC2OC2C=C1 | N#CC1C=CC2OC2C1 | false | CCC1CCC2CC2C1 | C1=CC2OC2CC1 | 121.139 | 31.521 | 0.85348 | 2 | 0 |
117,948 | 3.5612 | 0.75973 | 0.69322 | 1.6291 | 80.62 | -0.2155 | 0.016 | 0.2315 | 1,743.4186 | 0.191863 | -441.512953 | -441.501714 | -441.50077 | -441.550391 | 38.873 | CCNC(C)C(=O)OC | CCNC(C)C(=O)OC | true | CCCC(C)C(C)CC | 131.175 | 35.1547 | 0.1574 | 3 | 1 | |
67,210 | 2.5881 | 1.6757 | 1.29569 | 1.2245 | 81.91 | -0.231 | 0.0734 | 0.3044 | 1,068.5222 | 0.181867 | -387.039499 | -387.030975 | -387.030031 | -387.071692 | 34.718 | CC1(C)C2C3CC1C23O | CC1(C)C2CC3C1C32O | false | CC1(C)C2CC3C1C32C | C1C2CC3C1C23 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
99,155 | 3.70255 | 0.90528 | 0.83055 | 2.0488 | 76.6 | -0.2439 | 0.0565 | 0.3004 | 1,472.291 | 0.169638 | -440.315477 | -440.305248 | -440.304303 | -440.351746 | 35.798 | COC(=O)NC1CC1C | COC(=O)NC1CC1C | true | CCC(C)CC1CC1C | C1CC1 | 129.159 | 33.1097 | 0.7508 | 2 | 1 |
44,789 | 2.46222 | 2.15851 | 1.60195 | 4.1318 | 72.29 | -0.2633 | 0.0063 | 0.2695 | 886.8198 | 0.137945 | -421.771378 | -421.764902 | -421.763958 | -421.801933 | 27.045 | O=C1OC2CC11CCC21 | O=C1OC2CC13CCC23 | false | CC1CC2CC13CCC23 | O=C1OC2CC13CCC23 | 124.139 | 29.654 | 0.7119 | 2 | 0 |
24,867 | 2.02366 | 1.99433 | 1.00445 | 1.0891 | 68.65 | -0.2485 | 0.0011 | 0.2495 | 1,083.9201 | 0.104704 | -466.273887 | -466.266355 | -466.265411 | -466.306228 | 28.586 | N=C1NC(=N)NC(=O)N1 | N=c1[nH]c(=N)[nH]c(=O)[nH]1 | false | CC1CC(C)CC(C)C1 | N=c1[nH]c(=N)[nH]c(=O)[nH]1 | 127.107 | 27.4735 | -2.00996 | 3 | 5 |
130,042 | 3.41627 | 1.60664 | 1.10126 | 4.0888 | 73.84 | -0.2184 | -0.0043 | 0.2141 | 1,023.6575 | 0.117353 | -413.01887 | -413.012055 | -413.01111 | -413.049804 | 27.212 | NC1=NCC2=NNC=C12 | NC1=NCc2n[nH]cc21 | false | CC1CCC2CCCC12 | C1=NCc2n[nH]cc21 | 122.131 | 33.0161 | -0.3714 | 3 | 2 |
56,403 | 3.66482 | 0.69403 | 0.61074 | 5.1947 | 84.45 | -0.2503 | 0.0041 | 0.2544 | 1,794.9757 | 0.135717 | -380.826982 | -380.817376 | -380.816431 | -380.864291 | 33.662 | NC(C#N)C#CC1CC1 | N#CC(N)C#CC1CC1 | false | CCC(C)CCC1CC1 | C1CC1 | 120.155 | 34.0884 | 0.25068 | 2 | 1 |
44,543 | 3.50851 | 1.46748 | 1.37928 | 4.4874 | 70.28 | -0.2633 | 0.015 | 0.2783 | 973.7289 | 0.13834 | -421.843458 | -421.836771 | -421.835827 | -421.874686 | 27.024 | O=C1CC2C3CC3C2O1 | O=C1CC2C3CC3C2O1 | true | CC1CC2C(C1)C1CC21 | O=C1CC2C3CC3C2O1 | 124.139 | 29.584 | 0.5678 | 2 | 0 |
35,588 | 3.50275 | 1.10076 | 0.95053 | 3.1102 | 75.9 | -0.2511 | -0.0438 | 0.2073 | 1,202.5218 | 0.101596 | -395.714184 | -395.70617 | -395.705226 | -395.747193 | 29.264 | C#CC1=NCC(N1)C#N | C#CC1=NCC(C#N)N1 | false | CCC1CCC(CC)C1 | C1=NCCN1 | 119.127 | 33.6717 | -0.48652 | 3 | 1 |
82,564 | 3.16686 | 1.28833 | 1.12611 | 0.1806 | 89.48 | -0.2424 | 0.0827 | 0.3251 | 1,209.7072 | 0.206788 | -351.117576 | -351.109072 | -351.108127 | -351.150382 | 34.161 | CC1C2CC3(CCC3)C12 | CC1C2CC3(CCC3)C12 | true | CC1C2CC3(CCC3)C12 | C1CC2(C1)CC1CC12 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
68,377 | 2.76451 | 1.70326 | 1.26524 | 3.6485 | 71.46 | -0.2266 | 0.0072 | 0.2339 | 1,017.8069 | 0.148535 | -439.094988 | -439.087468 | -439.086524 | -439.126658 | 30.06 | CC12CN(C1)CC(=O)O2 | CC12CN(CC(=O)O1)C2 | false | CC1CC2CC(C)(C1)C2 | O=C1CN2CC(C2)O1 | 127.143 | 30.937 | -0.3825 | 3 | 0 |
27,554 | 4.97913 | 0.99158 | 0.86103 | 1.3891 | 76.27 | -0.1718 | 0.0662 | 0.238 | 1,308.6856 | 0.136553 | -418.000352 | -417.99194 | -417.990996 | -418.033564 | 31.779 | OC1=CC(=CN1)N1CC1 | Oc1cc(N2CC2)c[nH]1 | false | CC1CCC(C2CC2)C1 | c1cc(N2CC2)c[nH]1 | 124.143 | 34.6705 | 0.5403 | 2 | 2 |
61,987 | 3.67656 | 0.81183 | 0.74998 | 6.7995 | 73.48 | -0.2665 | 0.0348 | 0.3013 | 1,519.616 | 0.147477 | -435.327402 | -435.317309 | -435.316365 | -435.363127 | 35.867 | CC(CNC(N)=O)C#N | CC(C#N)CNC(N)=O | false | CCC(C)CCC(C)C | 127.147 | 32.3631 | -0.18562 | 2 | 2 | |
51,310 | 3.37683 | 0.97384 | 0.83689 | 2.5862 | 86.5 | -0.2329 | -0.0265 | 0.2064 | 1,425.9774 | 0.18326 | -387.126954 | -387.118024 | -387.117079 | -387.16166 | 33.195 | O=CCC1=CCCCC1 | O=CCC1=CCCCC1 | true | CCCC1CCCCC1 | C1=CCCCC1 | 124.183 | 37.232 | 2.0758 | 1 | 0 |
6,007 | 2.67884 | 1.91876 | 1.48531 | 2.0231 | 61.81 | -0.26 | 0.0023 | 0.2622 | 887.9612 | 0.118061 | -396.023096 | -396.014168 | -396.013224 | -396.056385 | 32.139 | CC(N)(C#N)C(N)=O | CC(N)(C#N)C(N)=O | true | CCC(C)(C)C(C)C | 113.12 | 27.3998 | -1.28732 | 3 | 2 | |
96,706 | 2.53251 | 1.03281 | 0.82431 | 0.4274 | 86.88 | -0.2465 | -0.0216 | 0.2248 | 1,486.4295 | 0.166754 | -403.12579 | -403.114955 | -403.114011 | -403.161833 | 38.592 | CN=C(OC(C)C)C#C | C#CC(=NC)OC(C)C | false | CCC(CC)CC(C)C | 125.171 | 38.413 | 1.0729 | 2 | 0 | |
36,747 | 3.39407 | 0.77899 | 0.68157 | 3.1313 | 77.21 | -0.248 | -0.0042 | 0.2438 | 1,630.3674 | 0.134513 | -417.98453 | -417.975303 | -417.974359 | -418.020478 | 32.145 | N#CCOC=NC1CC1 | N#CCOC=NC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 124.143 | 33.079 | 0.71728 | 3 | 0 |
123,557 | 3.96271 | 1.57909 | 1.2378 | 4.7316 | 73.66 | -0.2293 | 0.0018 | 0.2311 | 973.4401 | 0.128658 | -396.916699 | -396.910415 | -396.909471 | -396.947221 | 25.655 | C1C2CC3=C(N=NN3)C12 | C1c2[nH]nnc2C2CC12 | false | C1CC2CC3CC3C2C1 | C1c2[nH]nnc2C2CC12 | 121.143 | 30.9347 | 0.4643 | 2 | 1 |
74,901 | 2.72444 | 1.4617 | 1.07298 | 1.062 | 86.48 | -0.2198 | 0.0234 | 0.2432 | 1,190.9543 | 0.18411 | -387.083309 | -387.07499 | -387.074045 | -387.116057 | 32.76 | CC1=CC2CC2COC1 | CC1=CC2CC2COC1 | true | CC1CCCC2CC2C1 | C1=CC2CC2COC1 | 124.183 | 36.173 | 1.599 | 1 | 0 |
67,754 | 2.87453 | 2.00087 | 1.39655 | 1.7588 | 79.06 | -0.193 | -0.0174 | 0.1756 | 922.8486 | 0.136565 | -384.617929 | -384.610984 | -384.61004 | -384.648647 | 29.039 | OC12C=CC3=CCC1C23 | OC12C=CC3=CCC1C32 | false | CC12CCC3CCC1C32 | C1=CC2C3CC=C1C23 | 120.151 | 33.7698 | 0.8634 | 1 | 1 |
94,127 | 1.9041 | 1.51524 | 1.29973 | 4.8165 | 77.13 | -0.3192 | -0.0101 | 0.3091 | 1,106.7821 | 0.135748 | -380.889794 | -380.880902 | -380.879958 | -380.923394 | 32.406 | CC1CCC1(C#N)C#N | CC1CCC1(C#N)C#N | true | CCC1(CC)CCC1C | C1CCC1 | 120.155 | 32.057 | 1.44986 | 2 | 0 |
113,060 | 2.15783 | 1.15503 | 0.85146 | 1.2009 | 80.33 | -0.2487 | -0.0283 | 0.2204 | 1,456.4898 | 0.179981 | -424.239277 | -424.229134 | -424.228189 | -424.27521 | 36.076 | CCC1OC(CC)C1=O | CCC1OC(CC)C1=O | true | CCC1CC(CC)C1C | O=C1COC1 | 128.171 | 34.25 | 1.1429 | 2 | 0 |
92,956 | 2.5706 | 1.53022 | 1.15191 | 1.9923 | 83.18 | -0.2419 | 0.0162 | 0.258 | 1,136.4747 | 0.183326 | -387.081805 | -387.073329 | -387.072385 | -387.115375 | 32.542 | CC1CC=CC11COC1 | CC1CC=CC12COC2 | false | CC1CCCC12CCC2 | C1=CC2(CC1)COC2 | 124.183 | 36.173 | 1.599 | 1 | 0 |
77,710 | 2.28906 | 1.97375 | 1.58547 | 1.6227 | 79.18 | -0.2208 | 0.0092 | 0.2299 | 958.9689 | 0.160261 | -385.840119 | -385.832618 | -385.831674 | -385.871505 | 30.388 | CC1C23CC=CC12CO3 | CC1C23C=CCC12OC3 | false | CC1C23CCCC12CC3 | C1=CC23COC2(C1)C3 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
12,893 | 2.66246 | 2.37667 | 1.75296 | 1.274 | 59.5 | -0.2333 | 0.0709 | 0.3041 | 801.0075 | 0.130682 | -420.846608 | -420.83939 | -420.838446 | -420.877676 | 28.107 | OC1C2OCCC12O | OC1C2OCCC12O | true | CC1C2CCCC12C | C1CC2CC2O1 | 116.116 | 25.3136 | -1.1191 | 3 | 2 |
5,246 | 6.99272 | 1.06264 | 0.97743 | 2.1594 | 62.98 | -0.2389 | 0.0037 | 0.2426 | 1,146.3894 | 0.119819 | -399.824989 | -399.817435 | -399.816491 | -399.857785 | 26.451 | OCCC1=CN=CO1 | OCCc1cnco1 | false | CCCC1CCCC1 | c1cocn1 | 113.116 | 27.2928 | 0.2094 | 3 | 1 |
38,516 | 2.6532 | 2.54307 | 2.38058 | 1.3202 | 75.17 | -0.2122 | -0.0354 | 0.1767 | 741.1877 | 0.139809 | -384.622072 | -384.616779 | -384.615835 | -384.651223 | 24.375 | C1C2OC3C=C1C1C2C31 | C1=C2CC3OC1C1C2C31 | false | C1C2CC3CC1C1C2C31 | C1=C2CC3OC1C1C2C31 | 120.151 | 31.831 | 0.9597 | 1 | 0 |
4,384 | 3.62614 | 1.93507 | 1.27173 | 4.4436 | 72.35 | -0.2108 | -0.034 | 0.1768 | 918.3309 | 0.121013 | -362.746621 | -362.739691 | -362.738747 | -362.777708 | 26.341 | CC1=CC=CC(=O)N1 | Cc1cccc(=O)[nH]1 | false | CC1CCCC(C)C1 | O=c1cccc[nH]1 | 109.128 | 31.7997 | 0.68332 | 1 | 1 |
17,567 | 3.27816 | 2.44857 | 1.93705 | 1.3165 | 74.48 | -0.2266 | 0.0948 | 0.3214 | 789.6794 | 0.167706 | -327.87719 | -327.870695 | -327.869751 | -327.907204 | 27.535 | CC12CC(C1)C1CN21 | CC12CC(C1)C1CN12 | false | CC12CC(C1)C1CC12 | C1C2CC1N1CC21 | 109.172 | 31.623 | 0.8529 | 1 | 0 |
15,450 | 3.2742 | 1.9509 | 1.34337 | 2.6788 | 68.75 | -0.2419 | -0.0262 | 0.2157 | 889.9594 | 0.105948 | -345.394512 | -345.387213 | -345.386269 | -345.426651 | 27.056 | O=C1CC=CC1C#C | C#CC1C=CCC1=O | false | CCC1CCCC1C | O=C1CC=CC1 | 106.124 | 31.087 | 0.7648 | 1 | 0 |
10,206 | 3.30789 | 1.12058 | 0.88864 | 3.5937 | 73.13 | -0.2439 | -0.0158 | 0.2281 | 1,345.329 | 0.173732 | -386.142783 | -386.132649 | -386.131705 | -386.178609 | 34.337 | CCC(COC)C=O | CCC(C=O)COC | false | CCCC(CC)CC | 116.16 | 31.721 | 0.8579 | 2 | 0 | |
26,887 | 3.08132 | 1.47098 | 1.00185 | 2.8725 | 71.61 | -0.2274 | -0.0718 | 0.1556 | 1,102.0534 | 0.099873 | -473.880674 | -473.872625 | -473.871681 | -473.913904 | 29.272 | CC1=C(O)OC(=O)C=N1 | Cc1ncc(=O)oc1O | false | CC1CCC(C)C(C)C1 | O=c1cncco1 | 127.099 | 29.1748 | 0.04882 | 4 | 1 |
30,228 | 3.6984 | 1.30329 | 1.01274 | 3.1265 | 69.1 | -0.2042 | 0.0234 | 0.2277 | 1,110.3813 | 0.11379 | -453.929674 | -453.921906 | -453.920962 | -453.962149 | 28.945 | OC1CN2C1=NC=C2O | Oc1cnc2n1CC2O | false | CC1CC2C(C)CCC12 | c1cn2c(n1)CC2 | 126.115 | 28.8516 | -0.3643 | 4 | 2 |
107,884 | 3.47245 | 1.25306 | 1.0952 | 1.0873 | 79.35 | -0.2203 | 0.0674 | 0.2877 | 1,199.2984 | 0.169005 | -403.035054 | -403.026473 | -403.025529 | -403.068198 | 32.993 | CCC12OC3C1N(C)C23 | CCC12OC3C1N(C)C32 | false | CCC12CC3C1C(C)C32 | N1C2C3OC2C13 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
57,885 | 2.77499 | 1.21992 | 0.99832 | 2.9054 | 72.96 | -0.256 | -0.0293 | 0.2267 | 1,239.4812 | 0.156203 | -460.166815 | -460.157086 | -460.156141 | -460.201483 | 36.359 | CC(O)C(=O)C1(O)CC1 | CC(O)C(=O)C1(O)CC1 | true | CC(C)C(C)C1(C)CC1 | C1CC1 | 130.143 | 30.8716 | -0.5388 | 3 | 2 |
53,490 | 3.2698 | 0.7865 | 0.7408 | 2.7382 | 87.85 | -0.2432 | -0.021 | 0.2222 | 1,643.9956 | 0.177865 | -387.089513 | -387.078107 | -387.077163 | -387.127553 | 39.484 | CC#CCC(C)(C)C=O | CC#CCC(C)(C)C=O | true | CCCCC(C)(C)CC | 124.183 | 37.912 | 1.6249 | 1 | 0 |
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