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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6,919 | 3.95578 | 1.19989 | 1.13386 | 3.9786 | 69.62 | -0.2693 | 0.0031 | 0.2724 | 1,123.5464 | 0.151132 | -384.954629 | -384.945685 | -384.944741 | -384.988387 | 31.988 | CC1(C)CC1OC=O | CC1(C)CC1OC=O | true | CCCC1CC1(C)C | C1CC1 | 114.144 | 29.335 | 0.9579 | 2 | 0 |
52,670 | 3.46001 | 0.8091 | 0.6781 | 3.0328 | 75.13 | -0.2515 | -0.0393 | 0.2122 | 1,619.1764 | 0.131403 | -458.93646 | -458.925716 | -458.924772 | -458.975224 | 36.172 | CC#CC(O)C(O)C=O | CC#CC(O)C(O)C=O | true | CCCC(C)C(C)CC | 128.127 | 31.5276 | -1.0696 | 3 | 2 | |
22,382 | 4.03157 | 1.07402 | 0.95454 | 1.1071 | 78.86 | -0.2427 | 0.0027 | 0.2454 | 1,263.8108 | 0.159501 | -419.165418 | -419.156922 | -419.155978 | -419.198324 | 33.031 | CC12CC(CC1N2)=NO | CC12CC(=NO)CC1N2 | false | CCC1CC2CC2(C)C1 | N=C1CC2NC2C1 | 126.159 | 33.7842 | 0.3409 | 3 | 2 |
41,402 | 2.55457 | 1.95683 | 1.41076 | 2.2499 | 73.9 | -0.2473 | 0.0715 | 0.3188 | 965.3996 | 0.161478 | -422.999035 | -422.991965 | -422.99102 | -423.030407 | 28.458 | C1CC23COC2COC13 | C1CC23COC2COC13 | true | C1CC2CCC23CCC13 | C1CC23COC2COC13 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
85,000 | 2.29862 | 1.54713 | 0.97179 | 4.4268 | 78.33 | -0.2182 | -0.0178 | 0.2004 | 1,193.1346 | 0.147386 | -439.139322 | -439.130012 | -439.129068 | -439.173618 | 34.461 | CC1=C(N)C(O)CC1=O | CC1=C(N)C(O)CC1=O | true | CC1CC(C)C(C)C1C | O=C1C=CCC1 | 127.143 | 32.5182 | -0.4472 | 3 | 2 |
22,588 | 3.50838 | 0.97761 | 0.83247 | 0.9052 | 86.31 | -0.237 | 0.015 | 0.252 | 1,441.6607 | 0.195163 | -404.342142 | -404.333041 | -404.332097 | -404.375738 | 35.551 | CC1CCC(CC1)=NO | CC1CCC(=NO)CC1 | false | CCC1CCC(C)CC1 | N=C1CCCCC1 | 127.187 | 36.8535 | 2.0267 | 2 | 1 |
36,022 | 1.91546 | 1.38226 | 0.95029 | 0.7114 | 86.15 | -0.2593 | 0.0485 | 0.3078 | 1,295.8796 | 0.15598 | -348.675507 | -348.665771 | -348.664826 | -348.710344 | 36.638 | C#CCC1(CC#C)CC1 | C#CCC1(CC#C)CC1 | true | CCCC1(CCC)CC1 | C1CC1 | 118.179 | 38.567 | 1.8132 | 0 | 0 |
49,627 | 5.01368 | 1.00216 | 0.9259 | 3.9552 | 72.29 | -0.2463 | -0.0021 | 0.2442 | 1,239.7145 | 0.123143 | -437.826516 | -437.818793 | -437.817849 | -437.859114 | 28.846 | O=CN1C2CC3(CO3)C12 | O=CN1C2CC3(CO3)C21 | false | CCC1C2CC3(CC3)C12 | C1OC12CC1NC12 | 125.127 | 28.779 | -0.6317 | 2 | 0 |
80,478 | 2.0335 | 1.66936 | 1.50148 | 2.355 | 81.28 | -0.213 | 0.0639 | 0.2769 | 1,073.1384 | 0.195013 | -404.329105 | -404.320119 | -404.319175 | -404.361976 | 35.476 | CC1C2CC(O)C(C)N12 | CC1C(O)CC2C(C)N12 | false | CC1CC2C(C)C2C1C | C1CC2CN2C1 | 127.187 | 35.1748 | 0.2122 | 2 | 1 |
45,417 | 2.63625 | 1.76623 | 1.74689 | 4.5194 | 71.01 | -0.2476 | -0.0135 | 0.2341 | 895.7899 | 0.139606 | -421.880963 | -421.87439 | -421.873445 | -421.911727 | 26.965 | O=C1OC2CCC1C=C2 | O=C1OC2C=CC1CC2 | false | CC1CC2CCC1CC2 | O=C1OC2C=CC1CC2 | 124.139 | 31.744 | 0.878 | 2 | 0 |
20,484 | 5.23598 | 2.19599 | 1.56378 | 3.5441 | 52.15 | -0.2374 | -0.0071 | 0.2303 | 718.7169 | 0.073792 | -434.491703 | -434.486033 | -434.485089 | -434.522208 | 20.563 | C1OC2=CON=C2O1 | c1onc2c1OCO2 | false | C1CC2CCCC2C1 | c1onc2c1OCO2 | 113.072 | 22.626 | 0.4033 | 4 | 0 |
52,863 | 2.17979 | 0.91021 | 0.67618 | 2.1366 | 88.82 | -0.2417 | 0.0099 | 0.2516 | 1,698.0901 | 0.131584 | -384.615697 | -384.604974 | -384.60403 | -384.658601 | 35.435 | CC#CC1(CO1)C#CC | CC#CC1(C#CC)CO1 | false | CCCC1(CCC)CC1 | C1CO1 | 120.151 | 35.583 | 0.802 | 1 | 0 |
84,268 | 3.07537 | 1.51426 | 1.07973 | 4.6518 | 72.49 | -0.2195 | -0.0182 | 0.2013 | 1,078.7531 | 0.124887 | -437.886321 | -437.87844 | -437.877496 | -437.918986 | 29.361 | OC1C=C2CCN2C1=O | O=C1C(O)C=C2CCN12 | false | CC1CC2CCC2C1C | O=C1CC=C2CCN12 | 125.127 | 30.4198 | -0.5229 | 2 | 1 |
77,811 | 2.4878 | 1.52384 | 1.34765 | 4.2617 | 68.16 | -0.2574 | 0.0001 | 0.2576 | 1,029.7875 | 0.136028 | -458.992167 | -458.984056 | -458.983112 | -459.024559 | 30.982 | CC12COC(=O)C1C2O | CC12COC(=O)C1C2O | true | CC1CCC2(C)C(C)C12 | O=C1OCC2CC12 | 128.127 | 28.5628 | -0.4598 | 3 | 1 |
19,927 | 4.54025 | 2.20566 | 1.79184 | 2.4246 | 62.44 | -0.2504 | -0.0193 | 0.231 | 726.3652 | 0.108476 | -382.46671 | -382.460975 | -382.46003 | -382.496414 | 22.679 | C1OC2C3OC3C=C12 | C1=C2COC2C2OC12 | false | C1CC2C1CC1CC12 | C1=C2COC2C2OC12 | 110.112 | 26.484 | 0.0926 | 2 | 0 |
70,511 | 2.35603 | 1.95149 | 1.25037 | 3.1277 | 78.89 | -0.2323 | -0.0518 | 0.1805 | 1,023.8291 | 0.148191 | -401.958474 | -401.950519 | -401.949574 | -401.990693 | 30.908 | CC12CN1CC=CC2=O | CC12CN1CC=CC2=O | true | CC1CCCC2CC12C | O=C1C=CCN2CC12 | 123.155 | 34.125 | 0.1996 | 2 | 0 |
41,466 | 3.27536 | 1.60299 | 1.2581 | 1.647 | 81.69 | -0.2269 | 0.0128 | 0.2397 | 1,027.8762 | 0.161036 | -385.84971 | -385.842533 | -385.841589 | -385.881212 | 28.981 | C1OC2CC3=CCCC123 | C1=C2CC3OCC23CC1 | false | C1CC2CC3CCC23C1 | C1=C2CC3OCC23CC1 | 122.167 | 34.107 | 1.4955 | 1 | 0 |
57,017 | 2.46386 | 1.3408 | 0.90916 | 2.7045 | 78.64 | -0.2589 | 0.0234 | 0.2823 | 1,263.1989 | 0.146046 | -401.912187 | -401.902971 | -401.902026 | -401.94656 | 33.767 | CC(C#C)C1COC1=N | C#CC(C)C1COC1=N | false | CCC(C)C1CCC1C | N=C1CCO1 | 123.155 | 35.1657 | 0.87937 | 2 | 1 |
24,682 | 3.8358 | 1.72162 | 1.21227 | 4.3494 | 73.53 | -0.2053 | -0.0183 | 0.1871 | 958.1688 | 0.116176 | -416.8446 | -416.838092 | -416.837148 | -416.875531 | 25.601 | C1OC2=NC=CN2C=C1 | C1=Cn2ccnc2OC1 | false | C1CCC2CCCC2C1 | C1=Cn2ccnc2OC1 | 122.127 | 33.052 | 0.7462 | 3 | 0 |
27,399 | 2.03377 | 1.87817 | 0.97644 | 4.3624 | 69.01 | -0.2037 | 0.0087 | 0.2124 | 1,108.4711 | 0.103043 | -470.060082 | -470.052466 | -470.051522 | -470.092103 | 29.371 | OC1=CC(=N)N=C(O)N1 | N=c1cc(O)[nH]c(O)n1 | false | CC1CC(C)CC(C)C1 | N=c1cc[nH]cn1 | 127.103 | 27.772 | -0.69963 | 4 | 4 |
95,644 | 2.18272 | 1.74524 | 1.02446 | 3.0048 | 81.08 | -0.2248 | 0.0231 | 0.2479 | 1,193.0504 | 0.183643 | -420.411919 | -420.402943 | -420.401999 | -420.445658 | 34.135 | CC1N(C)CCOC1=N | CC1C(=N)OCCN1C | false | CC1CCCC(C)C1C | N=C1CNCCO1 | 128.175 | 35.7707 | 0.31417 | 3 | 1 |
4,123 | 3.81425 | 1.66419 | 1.30462 | 0.9404 | 69.67 | -0.2287 | 0.0058 | 0.2345 | 943.9272 | 0.129493 | -379.835651 | -379.827879 | -379.826935 | -379.867524 | 29.116 | CC12CN1CC2=NO | CC12CN1CC2=NO | true | CCC1CC2CC12C | N=C1CN2CC12 | 112.132 | 29.1995 | -0.0955 | 3 | 1 |
57,615 | 3.55529 | 1.0144 | 0.95076 | 4.931 | 72 | -0.2835 | 0.0294 | 0.3129 | 1,271.0584 | 0.145453 | -439.079917 | -439.070543 | -439.069599 | -439.114143 | 34.473 | CC(O)(CC#N)C1CO1 | CC(O)(CC#N)C1CO1 | true | CCCC(C)(C)C1CC1 | C1CO1 | 127.143 | 30.5938 | 0.04988 | 3 | 1 |
27,106 | 3.1503 | 1.18853 | 0.88994 | 2.9982 | 75.24 | -0.2157 | 0.007 | 0.2227 | 1,269.9537 | 0.123629 | -437.909687 | -437.901074 | -437.90013 | -437.944056 | 30.486 | CC1=C(OC=N)OC=C1 | Cc1ccoc1OC=N | false | CCCC1CCCC1C | c1ccoc1 | 125.127 | 32.8567 | 1.57389 | 3 | 1 |
32,848 | 6.33478 | 0.77018 | 0.69958 | 2.114 | 81.86 | -0.1652 | 0.0527 | 0.2179 | 1,630.1908 | 0.159768 | -419.224664 | -419.215201 | -419.214257 | -419.259507 | 34.88 | CCNC1=CC(N)=CO1 | CCNc1cc(N)co1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 126.159 | 37.2841 | 1.2936 | 3 | 2 |
94,370 | 2.91219 | 1.44244 | 1.24666 | 0.8213 | 74.38 | -0.2387 | 0.0713 | 0.31 | 1,078.7985 | 0.158413 | -422.967514 | -422.959378 | -422.958434 | -423.000529 | 31.165 | CC1COC11CC2OC12 | CC1COC12CC1OC12 | false | CC1CCC12CC1CC12 | C1CC2(CC3OC32)O1 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
126,419 | 2.93239 | 1.23768 | 0.93887 | 1.1041 | 79.51 | -0.2029 | 0.0294 | 0.2323 | 1,292.4025 | 0.158771 | -419.238992 | -419.229021 | -419.228077 | -419.274427 | 35.299 | CCC1=NNC(C)=C1O | CCc1n[nH]c(C)c1O | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 126.159 | 34.3675 | 0.98612 | 2 | 2 |
10,675 | 2.49156 | 2.29252 | 1.32444 | 2.022 | 66.67 | -0.2512 | -0.0286 | 0.2226 | 920.7208 | 0.127993 | -383.763845 | -383.755531 | -383.754587 | -383.797308 | 29.779 | CC(=O)C1(CC1)C=O | CC(=O)C1(C=O)CC1 | false | CCC1(C(C)C)CC1 | C1CC1 | 112.128 | 28.412 | 0.5545 | 2 | 0 |
65,089 | 2.97926 | 1.29402 | 1.15516 | 0.2644 | 89.34 | -0.2368 | 0.0882 | 0.325 | 1,206.2316 | 0.206126 | -351.118586 | -351.109781 | -351.108837 | -351.15198 | 35.241 | CC1(CC1)C12CC1CC2 | CC1(C23CCC2C3)CC1 | false | CC1(C23CCC2C3)CC1 | C1CC1C12CCC1C2 | 122.211 | 37.115 | 2.5866 | 0 | 0 |
98,889 | 3.78238 | 0.97433 | 0.80515 | 3.8109 | 83.94 | -0.2288 | 0.0398 | 0.2686 | 1,484.8521 | 0.195181 | -404.404262 | -404.394628 | -404.393684 | -404.439611 | 34.805 | CCC(=O)N1CCCC1 | CCC(=O)N1CCCC1 | true | CCC(C)C1CCCC1 | C1CCNC1 | 127.187 | 36.105 | 1.0188 | 1 | 0 |
99,700 | 1.49247 | 1.25956 | 0.8122 | 1.7274 | 90.77 | -0.247 | 0.0505 | 0.2975 | 1,580.1799 | 0.202373 | -388.280531 | -388.268755 | -388.267811 | -388.318476 | 41.433 | CCC(C#CC)C(C)O | CC#CC(CC)C(C)O | false | CCCC(CC)C(C)C | 126.199 | 38.9118 | 1.4167 | 1 | 1 | |
83,431 | 2.9987 | 1.21882 | 1.07909 | 1.3036 | 82.96 | -0.2293 | 0.0767 | 0.306 | 1,222.4715 | 0.182842 | -387.041771 | -387.033135 | -387.032191 | -387.075117 | 33.809 | OC1C2CCC12C1CC1 | OC1C2CCC12C1CC1 | true | CC1C2CCC12C1CC1 | C1CC1C12CCC1C2 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
67,354 | 3.00187 | 1.95084 | 1.36066 | 1.4968 | 66 | -0.2414 | 0.0052 | 0.2465 | 899.295 | 0.113624 | -453.877968 | -453.871131 | -453.870187 | -453.908916 | 27.648 | NC12C3OC1C3OC2=N | N=C1OC2C3OC2C13N | false | CC1CC2C3CC2C13C | N=C1OC2C3OC2C13 | 126.115 | 28.1791 | -1.15903 | 4 | 2 |
3,784 | 7.86683 | 2.00312 | 1.62499 | 4.0423 | 56.14 | -0.2023 | 0.007 | 0.2093 | 729.4535 | 0.10403 | -336.805704 | -336.799304 | -336.79836 | -336.836067 | 22.928 | CNC1=CNN=N1 | CNc1c[nH]nn1 | false | CCC1CCCC1 | c1c[nH]nn1 | 98.109 | 25.9294 | -0.1536 | 3 | 2 |
115,187 | 3.15077 | 1.09439 | 0.97782 | 4.1646 | 82 | -0.2386 | -0.0319 | 0.2067 | 1,297.1991 | 0.172866 | -403.202637 | -403.193907 | -403.192963 | -403.236298 | 33.041 | CCC1CNC(=O)C=C1 | CCC1C=CC(=O)NC1 | false | CCC1CCC(C)CC1 | O=C1C=CCCN1 | 125.171 | 35.9307 | 0.6986 | 1 | 1 |
131,988 | 4.74925 | 1.1624 | 0.93438 | 4.4807 | 58.18 | -0.2719 | -0.1165 | 0.1553 | 1,119.0153 | 0.065662 | -521.901921 | -521.894655 | -521.893711 | -521.934524 | 25.767 | NC1=NOC(=N1)N(=O)=O | Nc1noc([N+](=O)[O-])n1 | false | CC1CCC(C(C)C)C1 | c1ncon1 | 130.063 | 25.3648 | -0.44 | 6 | 1 |
101,597 | 4.67839 | 0.68895 | 0.62549 | 2.1311 | 73.19 | -0.2587 | 0.0281 | 0.2868 | 1,773.8232 | 0.169389 | -477.420225 | -477.409851 | -477.408907 | -477.456198 | 37.031 | COC(=N)CC(O)CO | COC(=N)CC(O)CO | true | CCC(C)CC(C)CC | 133.147 | 32.4453 | -0.64663 | 4 | 3 | |
38,117 | 2.49498 | 2.20697 | 1.59778 | 1.6233 | 79.31 | -0.2334 | 0.0041 | 0.2375 | 904.0414 | 0.162881 | -385.861199 | -385.854695 | -385.853751 | -385.891538 | 28.14 | C1C2C=CC3CC12CO3 | C1=CC2CC23COC1C3 | false | C1CC2CC23CCC1C3 | C1=CC2CC23COC1C3 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
13,287 | 7.04245 | 0.77782 | 0.73845 | 2.1389 | 72.11 | -0.244 | 0.0763 | 0.3204 | 1,548.4527 | 0.176155 | -386.10375 | -386.094591 | -386.093647 | -386.138986 | 31.271 | COCCC1COC1 | COCCC1COC1 | true | CCCCC1CCC1 | C1COC1 | 116.16 | 30.802 | 0.6693 | 2 | 0 |
106,304 | 3.6154 | 1.16263 | 1.0961 | 1.1683 | 78.26 | -0.2382 | 0.0631 | 0.3012 | 1,209.8102 | 0.182124 | -424.212827 | -424.204099 | -424.203155 | -424.245767 | 34.568 | CCC12CC(O)(C1)CO2 | CCC12CC(O)(CO1)C2 | false | CCC12CCC(C)(C1)C2 | C1OC2CC1C2 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
54,019 | 2.16944 | 1.55454 | 1.04697 | 2.0771 | 68.98 | -0.253 | -0.0367 | 0.2163 | 1,148.714 | 0.122842 | -471.256191 | -471.246758 | -471.245814 | -471.291027 | 33.522 | CC(=O)N(C=O)C(N)=N | CC(=O)N(C=O)C(=N)N | false | CCC(C(C)C)C(C)C | 129.119 | 30.4981 | -1.11523 | 3 | 2 | |
45,750 | 2.79705 | 1.41727 | 1.08993 | 2.875 | 73.36 | -0.2442 | -0.0218 | 0.2224 | 1,120.1062 | 0.135489 | -421.827475 | -421.819502 | -421.818557 | -421.861152 | 29.479 | O=C1CC=CC1C1CO1 | O=C1CC=CC1C1CO1 | true | CC1CCCC1C1CC1 | O=C1CC=CC1C1CO1 | 124.139 | 31.994 | 0.5304 | 2 | 0 |
87,389 | 2.05762 | 1.46432 | 1.0516 | 1.4835 | 85.85 | -0.2415 | 0.0692 | 0.3107 | 1,270.3416 | 0.204172 | -388.269541 | -388.259639 | -388.258695 | -388.304027 | 37.96 | CC1CC(C)C11CC1O | CC1CC(C)C12CC2O | false | CC1CC(C)C12CC2C | C1CC2(C1)CC2 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
39,852 | 3.06406 | 1.85504 | 1.5074 | 1.5848 | 78.16 | -0.2364 | 0.0807 | 0.3171 | 932.3824 | 0.161622 | -385.827495 | -385.820968 | -385.820024 | -385.858045 | 28.003 | C1CC11C2CC3C2OC13 | C1C2C3OC2C2(CC2)C13 | false | C1C2C3CC2C2(CC2)C13 | C1C2C3OC2C2(CC2)C13 | 122.167 | 31.925 | 1.1837 | 1 | 0 |
100,802 | 3.88563 | 0.72752 | 0.70197 | 0.8584 | 81.05 | -0.2555 | 0.0489 | 0.3044 | 1,666.613 | 0.178474 | -424.185049 | -424.173746 | -424.172802 | -424.221749 | 40.425 | CC(CO)C(O)CC#C | C#CCC(O)C(C)CO | false | CCCC(C)C(C)CC | 128.171 | 35.7066 | -0.001 | 2 | 2 | |
42,084 | 3.78468 | 1.28259 | 1.24409 | 0.9962 | 76.05 | -0.2394 | 0.0289 | 0.2683 | 1,088.3696 | 0.160406 | -423.041857 | -423.034105 | -423.033161 | -423.075113 | 29.766 | C1COC2(CC=CC2)O1 | C1=CCC2(C1)OCCO2 | false | C1CCC2(C1)CCCC2 | C1=CCC2(C1)OCCO2 | 126.155 | 33.009 | 1.0795 | 2 | 0 |
3,305 | 6.16472 | 2.18423 | 1.93699 | 5.0994 | 54.15 | -0.2789 | 0.0204 | 0.2993 | 652.1015 | 0.090689 | -323.344889 | -323.339112 | -323.338168 | -323.374574 | 21.132 | N#CC1CC2OC12 | N#CC1CC2OC12 | true | CCC1CC2CC12 | C1CC2OC12 | 95.101 | 22.381 | 0.29728 | 2 | 0 |
69,465 | 5.19094 | 0.80969 | 0.76194 | 3.3338 | 77.26 | -0.2458 | -0.0191 | 0.2266 | 1,500.649 | 0.156692 | -423.004368 | -422.995265 | -422.994321 | -423.039024 | 33.102 | CC12CC(CC=O)C1O2 | CC12CC(CC=O)C1O2 | true | CCCC1CC2(C)CC12 | C1CC2OC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
49,176 | 4.00568 | 1.13148 | 0.94828 | 2.8175 | 82.33 | -0.2321 | -0.0592 | 0.1729 | 1,221.9171 | 0.14903 | -401.945286 | -401.937603 | -401.936659 | -401.977643 | 29.562 | O=CC1=CC2CN2CC1 | O=CC1=CC2CN2CC1 | true | CCC1CCC2CC2C1 | C1=CC2CN2CC1 | 123.155 | 34.125 | 0.1996 | 2 | 0 |
17,524 | 4.48274 | 1.68314 | 1.56428 | 1.5407 | 71.01 | -0.2421 | 0.0676 | 0.3097 | 875.6924 | 0.1547 | -347.745262 | -347.738171 | -347.737227 | -347.776485 | 27.938 | OCC12CC3C(C1)C23 | OCC12CC3C(C1)C32 | false | CCC12CC3C(C1)C32 | C1C2CC3C1C23 | 110.156 | 29.2228 | 0.6347 | 1 | 1 |
108,477 | 2.13019 | 1.57987 | 1.24198 | 1.5237 | 84.91 | -0.237 | 0.0684 | 0.3053 | 1,177.4975 | 0.205221 | -388.272408 | -388.263004 | -388.26206 | -388.306515 | 35.866 | CCC12OCC1CC2C | CCC12OCC1CC2C | true | CCC12CCC1CC2C | C1CC2OCC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
84,333 | 3.13992 | 1.4674 | 1.02536 | 1.5852 | 67.47 | -0.2767 | -0.0632 | 0.2135 | 1,074.9033 | 0.101115 | -473.867803 | -473.860253 | -473.859309 | -473.900187 | 28.324 | OC1C=CC(=N)OC1=O | N=C1C=CC(O)C(=O)O1 | false | CC1CCC(C)C(C)C1 | N=C1C=CCC(=O)O1 | 127.099 | 28.9655 | -0.56243 | 4 | 2 |
6,368 | 4.7194 | 1.04943 | 0.95805 | 3.1553 | 65.38 | -0.2675 | 0.0072 | 0.2746 | 1,259.0924 | 0.150967 | -422.119421 | -422.109898 | -422.108954 | -422.154209 | 33.229 | CC(C)OC(=O)CO | CC(C)OC(=O)CO | true | CCC(C)CC(C)C | 118.132 | 28.3138 | -0.0697 | 3 | 1 | |
10,013 | 4.27891 | 1.17842 | 0.92925 | 0.2063 | 72.53 | -0.2401 | -0.0857 | 0.1544 | 1,187.1744 | 0.117128 | -395.986255 | -395.977365 | -395.976421 | -396.020416 | 30.043 | CN=C(NC=N)C=O | CN=C(C=O)NC=N | false | CCCC(CC)CC | 113.12 | 31.3424 | -0.58973 | 3 | 2 | |
21,589 | 3.58517 | 2.35315 | 1.42101 | 3.0296 | 61.84 | -0.2283 | -0.0527 | 0.1756 | 784.6617 | 0.086015 | -410.853965 | -410.847396 | -410.846451 | -410.884528 | 24.603 | NC1=CN=NNC1=O | Nc1cnn[nH]c1=O | false | CC1CCCCC1C | O=c1ccnn[nH]1 | 112.092 | 27.0651 | -1.2529 | 4 | 2 |
20,302 | 4.14723 | 1.71867 | 1.58427 | 2.5294 | 70.95 | -0.2182 | 0.069 | 0.2873 | 880.6339 | 0.15604 | -343.895816 | -343.888773 | -343.887829 | -343.927434 | 27.134 | C1NC1C1C2CCN12 | C1NC1C1C2CCN21 | false | C1CC1C1C2CCC21 | C1NC1C1C2CCN21 | 110.16 | 30.6897 | -0.5853 | 2 | 1 |
9,303 | 5.86629 | 0.89607 | 0.8386 | 5.0998 | 74.26 | -0.2566 | -0.0387 | 0.2179 | 1,374.0942 | 0.141318 | -360.058962 | -360.049657 | -360.048713 | -360.0934 | 32.618 | CCCN=C(N)C#N | CCCN=C(N)C#N | true | CCCCC(C)CC | 111.148 | 32.3934 | 0.27718 | 2 | 1 | |
21,086 | 3.82751 | 2.04651 | 1.34486 | 3.4023 | 63.09 | -0.284 | -0.0597 | 0.2243 | 832.6318 | 0.086123 | -373.737491 | -373.730662 | -373.729718 | -373.769051 | 23.442 | CN1N=CN=C1C#N | Cn1ncnc1C#N | false | CCC1CCCC1C | c1nc[nH]n1 | 108.104 | 25.718 | -0.31322 | 4 | 0 |
24,926 | 5.26149 | 1.36857 | 1.08737 | 2.747 | 66.94 | -0.1913 | 0.01 | 0.2013 | 1,010.665 | 0.091369 | -452.757133 | -452.750481 | -452.749537 | -452.788163 | 25.895 | N=C1NC2=C(OC=C2)O1 | N=c1[nH]c2ccoc2o1 | false | CC1CC2CCCC2C1 | N=c1[nH]c2ccoc2o1 | 124.099 | 28.6854 | 0.83337 | 3 | 2 |
92,510 | 2.7006 | 1.4407 | 1.03353 | 1.9788 | 86.15 | -0.2251 | 0.0128 | 0.2379 | 1,212.972 | 0.182493 | -387.068313 | -387.059562 | -387.058617 | -387.101459 | 33.647 | CC1CC2OCC2=C1C | CC1=C2COC2CC1C | false | CC1CC2CCC2C1C | C1=C2COC2CC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
56,766 | 2.69451 | 1.30518 | 1.079 | 2.1935 | 75.48 | -0.2665 | 0.0295 | 0.2959 | 1,170.7999 | 0.146778 | -401.930819 | -401.922116 | -401.921172 | -401.964584 | 32.139 | CC(C#N)C12CCC1O2 | CC(C#N)C12CCC1O2 | true | CCC(C)C12CCC1C2 | C1CC2OC12 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
97,210 | 2.41103 | 1.6011 | 1.06137 | 2.7715 | 75.6 | -0.2456 | 0.0084 | 0.254 | 1,153.6072 | 0.147334 | -439.077254 | -439.068591 | -439.067647 | -439.111443 | 31.198 | CN=C1OCCC11CO1 | CN=C1OCCC12CO2 | false | CCC1CCCC12CC2 | N=C1OCCC12CO2 | 127.143 | 32.611 | 0.204 | 3 | 0 |
20,754 | 5.5925 | 1.60094 | 1.25435 | 5.4891 | 63.74 | -0.2665 | -0.0844 | 0.1821 | 907.1501 | 0.095186 | -398.613502 | -398.606682 | -398.605738 | -398.644577 | 25.096 | CC1=NOC(=O)C=C1 | Cc1ccc(=O)on1 | false | CC1CCC(C)CC1 | O=c1cccno1 | 111.1 | 27.51 | 0.34322 | 3 | 0 |
23,203 | 2.12713 | 1.54101 | 0.99293 | 1.8995 | 76.74 | -0.2386 | 0.0075 | 0.246 | 1,195.2351 | 0.146837 | -439.008117 | -438.999324 | -438.99838 | -439.041768 | 33.115 | OCC12CC1CC2=NO | OCC12CC1CC2=NO | true | CCC1CC2CC12CC | N=C1CC2CC12 | 127.143 | 31.4643 | 0.2189 | 3 | 2 |
71,652 | 3.10273 | 1.9225 | 1.64044 | 2.7197 | 72.83 | -0.2267 | 0.0693 | 0.2961 | 873.5261 | 0.150066 | -401.896401 | -401.889861 | -401.888917 | -401.926785 | 27.931 | OC12CC3C4C(C1)N4C23 | OC12CC3C4C(C1)N4C32 | false | CC12CC3C4C(C1)C2C34 | C1C2CC3C4C1C2N34 | 123.155 | 30.8768 | -0.4239 | 2 | 1 |
108,570 | 2.33249 | 1.32689 | 1.14584 | 1.2674 | 85.41 | -0.2525 | 0.0762 | 0.3287 | 1,233.5694 | 0.206624 | -388.290682 | -388.28112 | -388.280176 | -388.32496 | 36.127 | CC1C2CCCC12CO | CC1C2CCCC12CO | true | CCC12CCCC1C2C | C1CC2CC2C1 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
63,446 | 1.85073 | 1.79856 | 1.09124 | 5.2518 | 78.72 | -0.2964 | -0.0115 | 0.285 | 1,136.6513 | 0.134267 | -380.893545 | -380.884169 | -380.883225 | -380.92731 | 34.231 | CC1(C)CC1(C#N)C#N | CC1(C)CC1(C#N)C#N | true | CCC1(CC)CC1(C)C | C1CC1 | 120.155 | 32.057 | 1.44986 | 2 | 0 |
79,660 | 2.80712 | 1.5387 | 1.2309 | 5.0607 | 74.68 | -0.2297 | -0.0012 | 0.2285 | 1,030.011 | 0.123736 | -396.822839 | -396.814934 | -396.813989 | -396.855245 | 30.016 | CN1C2C3NC3C12C#N | CN1C2C3NC3C21C#N | false | CCC12C(C)C1C1CC12 | N1C2C1C1NC21 | 121.143 | 30.6067 | -1.08322 | 3 | 1 |
3,726 | 6.97654 | 1.88583 | 1.6273 | 2.8569 | 58.67 | -0.2611 | -0.0058 | 0.2552 | 767.4371 | 0.114278 | -324.579943 | -324.573481 | -324.572537 | -324.610824 | 23.126 | CCC1=NOC=C1 | CCc1ccon1 | false | CCC1CCCC1 | c1cnoc1 | 97.117 | 25.881 | 1.237 | 2 | 0 |
123,039 | 4.95691 | 0.49772 | 0.47644 | 2.3868 | 83.36 | -0.2525 | 0.0815 | 0.334 | 2,303.1986 | 0.203965 | -425.403001 | -425.392107 | -425.391162 | -425.44031 | 38.912 | OCCCCC1CC1O | OCCCCC1CC1O | true | CCCCCC1CC1C | C1CC1 | 130.187 | 35.0506 | 0.5298 | 2 | 2 |
37,180 | 3.85321 | 1.66953 | 1.52331 | 1.5233 | 74.14 | -0.2187 | 0.069 | 0.2877 | 908.8018 | 0.14995 | -401.83421 | -401.82808 | -401.827135 | -401.86421 | 27.022 | C1CC23CC(C4OC24)N13 | C1CC23CC(C4OC42)N13 | false | C1CC23CC(C4CC42)C13 | C1CC23CC(C4OC42)N13 | 123.155 | 31.12 | -0.0158 | 2 | 0 |
49,453 | 3.35783 | 1.28618 | 1.13992 | 2.3721 | 71.48 | -0.2428 | -0.0375 | 0.2054 | 1,061.91 | 0.112185 | -420.613319 | -420.605953 | -420.605009 | -420.64563 | 27.771 | O=CC1C2C=CC1C2=O | O=CC1C2C=CC1C2=O | true | CCC1C2CCC1C2C | O=C1C2C=CC1C2 | 122.123 | 30.681 | 0.1864 | 2 | 0 |
84,661 | 2.41439 | 1.82765 | 1.39345 | 3.2552 | 71.76 | -0.241 | -0.0087 | 0.2324 | 974.4191 | 0.150541 | -439.067034 | -439.059669 | -439.058725 | -439.09839 | 30.299 | OC1C=CC2NC2C1O | OC1C=CC2NC2C1O | true | CC1CCC2CC2C1C | C1=CC2NC2CC1 | 127.143 | 31.8653 | -1.3816 | 3 | 3 |
98,796 | 2.88003 | 1.12924 | 0.89784 | 2.164 | 77.8 | -0.2445 | -0.0384 | 0.206 | 1,342.5931 | 0.156603 | -423.063559 | -423.053967 | -423.053023 | -423.099315 | 33.984 | CCC(=O)C1CCC1=O | CCC(=O)C1CCC1=O | true | CCC(C)C1CCC1C | O=C1CCC1 | 126.155 | 33.029 | 0.9446 | 2 | 0 |
41,660 | 3.28897 | 1.87964 | 1.85835 | 1.6041 | 79.55 | -0.2327 | 0.0916 | 0.3243 | 869.3972 | 0.176996 | -366.027044 | -366.02115 | -366.020206 | -366.056876 | 26.273 | C1CC2C3CC4C(C13)N24 | C1CC2C3CC4C(C13)N24 | true | C1CC2C3CC4C(C13)C24 | C1CC2C3CC4C(C13)N24 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
83,552 | 2.86203 | 1.33595 | 1.1417 | 0.7964 | 88.8 | -0.2474 | 0.0552 | 0.3026 | 1,174.3076 | 0.183742 | -349.917798 | -349.909528 | -349.908584 | -349.950106 | 33.538 | CC1C2CCC1C2C#C | C#CC1C2CCC1C2C | false | CCC1C2CCC1C2C | C1CC2CC1C2 | 120.195 | 37.701 | 1.9117 | 0 | 0 |
51,246 | 5.25174 | 0.82502 | 0.71333 | 11.5814 | 105.83 | -0.1216 | -0.0476 | 0.074 | 1,495.1554 | 0.12391 | -434.057513 | -434.048571 | -434.047627 | -434.091047 | 33.724 | [NH2+]=CNC1=CC(=O)N[CH-]1 | [NH2+]=CNc1cc(=O)[nH][cH-]1 | false | CCCC1CCC(C)C1 | O=c1cc[cH-][nH]1 | 125.131 | 34.2678 | -1.7069 | 1 | 3 |
37,131 | 3.22018 | 1.65893 | 1.60878 | 1.9826 | 76.91 | -0.2428 | 0.0865 | 0.3293 | 939.0659 | 0.1617 | -385.840924 | -385.834184 | -385.833239 | -385.871602 | 28.557 | C1C2C1C13CCCC21O3 | C1CC23OC2(C1)C1CC13 | false | C1CC23CC2(C1)C1CC13 | C1CC23OC2(C1)C1CC13 | 122.167 | 31.995 | 1.3278 | 1 | 0 |
81,320 | 3.94275 | 1.14553 | 1.06241 | 1.3809 | 88.69 | -0.2123 | -0.0262 | 0.1861 | 1,192.097 | 0.147038 | -364.721696 | -364.71372 | -364.712776 | -364.753847 | 31.845 | CN1C2CC1C(=C2)C#C | C#CC1=CC2CC1N2C | false | CCC1CC2CC1C2C | C1=CC2CC1N2 | 119.167 | 36.872 | 0.6323 | 1 | 0 |
131,067 | 5.56553 | 1.02452 | 0.87167 | 2.3991 | 65 | -0.2595 | -0.0939 | 0.1656 | 1,199.4677 | 0.077966 | -468.826824 | -468.819733 | -468.818788 | -468.859226 | 24.745 | O=COC1=CN=CN=N1 | O=COc1cncnn1 | false | CCCC1CCCCC1 | c1cnncn1 | 125.087 | 26.519 | -0.5932 | 5 | 0 |
103,651 | 2.50485 | 1.1793 | 1.08068 | 1.769 | 86.88 | -0.2486 | 0.0103 | 0.2589 | 1,294.9304 | 0.205166 | -388.307181 | -388.297306 | -388.296362 | -388.341906 | 37.881 | CCC1(C)CC(O)C=C1 | CCC1(C)C=CC(O)C1 | false | CCC1(C)CCC(C)C1 | C1=CCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
115,536 | 2.51609 | 1.12117 | 1.01432 | 3.7472 | 80.2 | -0.2469 | 0.0256 | 0.2726 | 1,303.3193 | 0.171423 | -399.315147 | -399.305517 | -399.304572 | -399.349632 | 35.63 | CCC1NCC1(N)C#N | CCC1NCC1(N)C#N | true | CCC1CCC1(C)CC | C1CNC1 | 125.175 | 34.6131 | -0.41072 | 3 | 2 |
96,450 | 2.4016 | 1.63027 | 1.11689 | 1.0826 | 78.29 | -0.2457 | 0.0845 | 0.3302 | 1,149.4663 | 0.183966 | -424.216018 | -424.207661 | -424.206716 | -424.248789 | 32.593 | CC1COCCC2OC12 | CC1COCCC2OC12 | true | CC1CCCCC2CC12 | C1CC2OC2CCO1 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
1,501 | 6.93597 | 1.39092 | 1.17571 | 4.0629 | 53.34 | -0.2881 | -0.0882 | 0.1998 | 938.5369 | 0.087438 | -360.510716 | -360.502986 | -360.502042 | -360.543333 | 24.938 | COCC(=O)C#N | COCC(=O)C#N | true | CCCC(C)CC | 99.089 | 22.496 | -0.27452 | 3 | 0 | |
4,919 | 6.68392 | 1.21765 | 1.03923 | 0.8689 | 67.97 | -0.1616 | 0.071 | 0.2326 | 1,096.6561 | 0.130996 | -379.939887 | -379.931549 | -379.930605 | -379.972288 | 30.745 | CNC1=CNC(O)=C1 | CNc1c[nH]c(O)c1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 112.132 | 32.0042 | 0.762 | 2 | 3 |
29,889 | 3.26008 | 1.4734 | 1.02135 | 4.3462 | 73.8 | -0.2356 | -0.0417 | 0.1939 | 1,101.4859 | 0.113598 | -454.012308 | -454.004265 | -454.003321 | -454.045929 | 28.889 | CN1C=CC(=N)OC1=O | Cn1ccc(=N)oc1=O | false | CC1CCC(C)C(C)C1 | N=c1cc[nH]c(=O)o1 | 126.115 | 29.8037 | -0.54223 | 4 | 1 |
82,795 | 2.54487 | 2.08391 | 1.68567 | 1.6453 | 74.31 | -0.2158 | -0.0013 | 0.2145 | 880.3078 | 0.150786 | -401.910818 | -401.904162 | -401.903218 | -401.941557 | 27.771 | OC1C2CC3C=CC1N23 | OC1C2C=CC3CC1N32 | false | CC1C2CCC3CC1C32 | C1=CC2CC3CC1N23 | 123.155 | 32.9668 | -0.2578 | 2 | 1 |
39,803 | 2.99642 | 1.66072 | 1.607 | 1.9888 | 75.14 | -0.2447 | 0.0178 | 0.2625 | 932.4506 | 0.150272 | -401.92391 | -401.917072 | -401.916128 | -401.954833 | 28.1 | C1CC11C2CC1N=CO2 | C1=NC2CC(O1)C21CC1 | false | C1CC2CC(C1)C21CC1 | C1=NC2CC(O1)C21CC1 | 123.155 | 33.437 | 0.966 | 2 | 0 |
83,438 | 3.2219 | 1.19841 | 1.07134 | 1.849 | 75.07 | -0.2333 | 0.0581 | 0.2913 | 1,189.0919 | 0.159095 | -422.955162 | -422.946932 | -422.945988 | -422.988291 | 31.864 | OC1C2OCC12C1CC1 | OC1C2OCC12C1CC1 | true | CC1C2CCC12C1CC1 | C1CC1C12COC1C2 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
576 | 12.33614 | 2.01791 | 1.85819 | 4.8091 | 46.97 | -0.2893 | 0.0256 | 0.3149 | 629.6714 | 0.084551 | -285.2779 | -285.272042 | -285.271098 | -285.307635 | 19.788 | N#CCC1CO1 | N#CCC1CO1 | true | CCCC1CC1 | C1CO1 | 83.09 | 19.97 | 0.29888 | 2 | 0 |
131,843 | 2.81039 | 1.36179 | 1.10009 | 3.9412 | 59.39 | -0.2787 | -0.0454 | 0.2333 | 1,082.4105 | 0.100063 | -507.112597 | -507.104325 | -507.103381 | -507.147171 | 28.465 | OCCN1N=NOC1=O | O=c1onnn1CCO | false | CCCC1CCCC1C | O=c1[nH]nno1 | 131.091 | 25.6438 | -1.7764 | 6 | 1 |
117,579 | 2.22787 | 0.97301 | 0.71336 | 0.9359 | 84.93 | -0.2565 | 0.0513 | 0.3078 | 1,602.5957 | 0.180203 | -387.036121 | -387.025738 | -387.024794 | -387.072105 | 37.731 | OCCC(C#C)C1CC1 | C#CC(CCO)C1CC1 | false | CCCC(CC)C1CC1 | C1CC1 | 124.183 | 36.7498 | 1.0282 | 1 | 1 |
38,993 | 2.99914 | 1.66116 | 1.23826 | 2.4928 | 78.35 | -0.2313 | 0.0853 | 0.3166 | 1,043.2484 | 0.173915 | -403.106231 | -403.099018 | -403.098074 | -403.137648 | 29.541 | C1N2CC3CCOCC123 | C1CC2CN3CC23CO1 | false | C1CCC23CC2CC3C1 | C1CC2CN3CC23CO1 | 125.171 | 33.23 | 0.0909 | 2 | 0 |
113,601 | 3.48441 | 0.71894 | 0.62945 | 4.6895 | 85.5 | -0.2817 | -0.0575 | 0.2242 | 1,723.0139 | 0.122656 | -400.717165 | -400.707934 | -400.70699 | -400.752335 | 32.213 | CCC1OC1C#CC#N | CCC1OC1C#CC#N | true | CCCCC1CC1CC | C1CO1 | 121.139 | 32.341 | 0.69078 | 2 | 0 |
65,035 | 2.48249 | 1.44205 | 1.31097 | 3.0556 | 77.34 | -0.2409 | 0.0795 | 0.3204 | 1,116.5194 | 0.180315 | -424.194952 | -424.185507 | -424.184563 | -424.229155 | 35.482 | CC1(CO1)C1(C)CCO1 | CC1(C2(C)CO2)CCO1 | false | CC1(C2(C)CC2)CCC1 | C1CC(C2CO2)O1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
9,524 | 2.79468 | 1.83621 | 1.5386 | 2.8779 | 63.7 | -0.2431 | 0.0073 | 0.2504 | 914.2378 | 0.142064 | -401.021617 | -401.013236 | -401.012292 | -401.054369 | 30.417 | CCC1(N)COC1=O | CCC1(N)COC1=O | true | CCC1(C)CCC1C | O=C1CCO1 | 115.132 | 28.1684 | -0.3493 | 3 | 1 |
85,152 | 1.92132 | 1.68033 | 1.09858 | 2.9993 | 73.58 | -0.2444 | -0.0234 | 0.221 | 1,151.4236 | 0.146303 | -439.131824 | -439.122503 | -439.121559 | -439.166476 | 34.152 | CC1CC(=O)C1C(N)=O | CC1CC(=O)C1C(N)=O | true | CC(C)C1C(C)CC1C | O=C1CCC1 | 127.143 | 31.4724 | -0.3032 | 2 | 1 |
51,743 | 3.07914 | 1.07327 | 0.88292 | 2.8023 | 70.65 | -0.2449 | -0.0014 | 0.2435 | 1,300.7078 | 0.134007 | -458.941448 | -458.932883 | -458.931939 | -458.975922 | 30.687 | O=COC1COC11CC1 | O=COC1COC12CC2 | false | CCCC1CCC12CC2 | C1CC2(CC2)O1 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
117,392 | 5.27899 | 0.64894 | 0.61325 | 2.0957 | 76.98 | -0.2408 | 0.0311 | 0.2719 | 1,836.7085 | 0.169594 | -440.294958 | -440.284652 | -440.283707 | -440.332413 | 35.964 | OCCC(=O)NC1CC1 | O=C(CCO)NC1CC1 | false | CCCC(C)CC1CC1 | C1CC1 | 129.159 | 32.8675 | -0.3526 | 2 | 2 |
80,293 | 2.44826 | 1.49842 | 1.23143 | 3.5986 | 71.77 | -0.2366 | 0.0268 | 0.2634 | 1,076.438 | 0.147618 | -439.114603 | -439.10609 | -439.105145 | -439.147431 | 32.828 | CC1C2NC(=O)CC12O | CC1C2NC(=O)CC12O | true | CC1CC2C(C)C2(C)C1 | O=C1CC2CC2N1 | 127.143 | 30.6615 | -0.7443 | 2 | 2 |
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