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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
94,931 | 2.10409 | 1.80385 | 1.55123 | 2.1131 | 71.94 | -0.2368 | -0.0261 | 0.2107 | 973.3369 | 0.148036 | -439.063341 | -439.055142 | -439.054198 | -439.096175 | 30.863 | OC1CCN2C(C=O)C12 | O=CC1C2C(O)CCN12 | false | CCC1C2CCC(C)C12 | C1CC2CN2C1 | 127.143 | 30.9698 | -0.9973 | 3 | 1 |
101,439 | 2.60435 | 1.02425 | 0.85317 | 1.6105 | 89.11 | -0.2396 | 0.0769 | 0.3165 | 1,516.9117 | 0.227699 | -389.485513 | -389.474796 | -389.473851 | -389.521486 | 39.382 | CCC(C)C1OCC1C | CCC(C)C1OCC1C | true | CCC(C)C1CCC1C | C1COC1 | 128.215 | 38.359 | 2.0674 | 1 | 0 |
7,501 | 4.07792 | 1.26083 | 1.1593 | 3.0335 | 64.59 | -0.2461 | 0.0681 | 0.3142 | 1,095.6637 | 0.152263 | -422.037578 | -422.028927 | -422.027983 | -422.071145 | 30.855 | COCC1(O)COC1 | COCC1(O)COC1 | true | CCCC1(C)CCC1 | C1COC1 | 118.132 | 27.6448 | -0.6059 | 3 | 1 |
91,569 | 2.82622 | 1.24332 | 1.02647 | 1.8271 | 81.09 | -0.2445 | 0.0534 | 0.2979 | 1,215.7522 | 0.157543 | -385.822894 | -385.813816 | -385.812871 | -385.856971 | 34.483 | OC1CC2CC12CC#C | C#CCC12CC1CC2O | false | CCCC12CC1CC2C | C1CC2CC12 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
58,407 | 2.08556 | 1.15454 | 0.78752 | 1.822 | 78.9 | -0.256 | -0.0433 | 0.2126 | 1,465.5223 | 0.166959 | -440.293813 | -440.283014 | -440.28207 | -440.331276 | 37.085 | CC(C)C(OC=N)C=O | CC(C)C(C=O)OC=N | false | CCCC(CC)C(C)C | 129.159 | 34.5587 | 0.83357 | 3 | 1 | |
2,919 | 6.27303 | 1.96119 | 1.57419 | 2.6693 | 63.66 | -0.2397 | 0.0355 | 0.2752 | 802.9894 | 0.137796 | -325.798888 | -325.791717 | -325.790773 | -325.83106 | 25.076 | CN=C1CCCO1 | CN=C1CCCO1 | true | CCC1CCCC1 | N=C1CCCO1 | 99.133 | 28.545 | 0.8251 | 2 | 0 |
88,761 | 3.93184 | 1.03651 | 0.91669 | 2.7183 | 75.46 | -0.254 | 0.0799 | 0.3339 | 1,304.0639 | 0.158147 | -422.964447 | -422.956033 | -422.955089 | -422.998155 | 31.548 | CC1OC1C1CC2OC12 | CC1OC1C1CC2OC21 | false | CC1CC1C1CC2CC21 | C1OC1C1CC2OC21 | 126.155 | 31.103 | 0.561 | 2 | 0 |
1,641 | 4.95658 | 2.02275 | 1.45089 | 1.7515 | 56.91 | -0.2363 | -0.0194 | 0.2169 | 807.0653 | 0.113148 | -357.942023 | -357.93399 | -357.933046 | -357.974006 | 28.436 | CN=C(N)C(N)=O | CN=C(N)C(N)=O | true | CCC(C)C(C)C | 101.109 | 26.7408 | -1.5413 | 2 | 2 | |
19,686 | 4.91002 | 1.85931 | 1.66876 | 3.9493 | 65.49 | -0.2318 | 0.0182 | 0.25 | 785.8698 | 0.12017 | -362.61579 | -362.609658 | -362.608714 | -362.646129 | 23.905 | O=CN1C2C3CC1C23 | O=CN1C2CC3C2C31 | false | CCC1C2CC3C1C23 | C1C2NC3C1C23 | 109.128 | 27.076 | -0.1547 | 1 | 0 |
53,048 | 3.47403 | 0.97786 | 0.87324 | 1.5335 | 86.09 | -0.2187 | 0.0354 | 0.2541 | 1,411.1044 | 0.159422 | -381.989332 | -381.980147 | -381.979202 | -382.02575 | 33.078 | CC#CC12CNC1CN2 | CC#CC12CNC1CN2 | true | CCCC12CCC1CC2 | C1NC2CNC12 | 122.171 | 35.9744 | -0.6765 | 2 | 2 |
26,958 | 3.09835 | 1.34429 | 1.0129 | 1.4311 | 77.06 | -0.1799 | 0.0358 | 0.2157 | 1,163.5721 | 0.137017 | -417.992513 | -417.984444 | -417.9835 | -418.025511 | 30.753 | NC1=C(C=CO1)N1CC1 | Nc1occc1N1CC1 | false | CC1CCCC1C1CC1 | c1cc(N2CC2)co1 | 124.143 | 35.3334 | 0.6818 | 3 | 1 |
38,555 | 2.76345 | 2.26208 | 1.63662 | 1.9043 | 75.12 | -0.2126 | -0.0002 | 0.2124 | 850.6756 | 0.138273 | -384.630804 | -384.624676 | -384.623732 | -384.660831 | 26.479 | C1C2OC22C=CC3C1C23 | C1=CC23OC2CC2C1C23 | false | C1CC23CC2CC2C1C23 | C1=CC23OC2CC2C1C23 | 120.151 | 31.831 | 0.9597 | 1 | 0 |
4,453 | 3.5714 | 1.98328 | 1.2841 | 3.2353 | 49.38 | -0.2232 | 0.034 | 0.2573 | 846.1286 | 0.071492 | -471.711417 | -471.704208 | -471.703264 | -471.743015 | 25.652 | NC1=C(O)OC(=O)O1 | Nc1oc(=O)oc1O | false | CC1CC(C)C(C)C1 | O=c1occo1 | 117.06 | 23.3212 | -0.4794 | 5 | 2 |
28,827 | 3.07769 | 1.51732 | 1.20801 | 3.2223 | 71.86 | -0.2485 | -0.0859 | 0.1627 | 1,015.2553 | 0.101149 | -432.898579 | -432.890925 | -432.889981 | -432.930958 | 27.695 | CC1=NC=NC(=O)C=N1 | Cc1ncnc(=O)cn1 | false | CC1CCCC(C)CC1 | O=c1cncncn1 | 123.115 | 30.834 | -0.45978 | 4 | 0 |
108,556 | 3.35338 | 1.43802 | 1.26674 | 2.0152 | 74.27 | -0.2136 | 0.0779 | 0.2915 | 1,065.9078 | 0.159473 | -422.981446 | -422.973736 | -422.972792 | -423.013655 | 30.3 | CCC12OCC3OC1C23 | CCC12OCC3OC1C32 | false | CCC12CCC3CC1C32 | C1OC2C3OC1C23 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
124,344 | 2.82805 | 1.63825 | 1.04398 | 5.9753 | 71.04 | -0.218 | -0.0187 | 0.1993 | 1,078.1746 | 0.112819 | -450.160646 | -450.152371 | -450.151427 | -450.193852 | 30.051 | CC(=O)N1N=CNC1=N | CC(=O)n1nc[nH]c1=N | false | CC(C)C1CCCC1C | N=c1[nH]cn[nH]1 | 126.119 | 28.7329 | -0.64923 | 4 | 2 |
51,100 | 4.4869 | 0.90418 | 0.82719 | 1.2819 | 71.18 | -0.2525 | -0.0405 | 0.212 | 1,338.7529 | 0.122698 | -437.866014 | -437.857686 | -437.856742 | -437.90027 | 29.949 | O=CCC12CC(=O)C1N2 | O=CCC12CC(=O)C1N2 | true | CCCC12CC(C)C1C2 | O=C1CC2NC12 | 125.127 | 29.9597 | -0.7412 | 3 | 1 |
35,780 | 3.89997 | 1.24716 | 1.04645 | 1.959 | 74.36 | -0.2557 | 0.0343 | 0.29 | 1,140.5061 | 0.135746 | -421.763853 | -421.756104 | -421.75516 | -421.796087 | 30.244 | C#CC1OCC2CC2O1 | C#CC1OCC2CC2O1 | true | CCC1CCC2CC2C1 | C1OCC2CC2O1 | 124.139 | 31.553 | 0.381 | 2 | 0 |
130,558 | 3.76925 | 1.36631 | 1.0028 | 3.3885 | 71.05 | -0.29 | -0.0838 | 0.2062 | 1,073.4169 | 0.077799 | -431.642377 | -431.635072 | -431.634128 | -431.674804 | 26.041 | O=C(C#C)N1N=CC=N1 | C#CC(=O)n1nccn1 | false | CCC(C)C1CCCC1 | c1cn[nH]n1 | 121.099 | 29.4815 | -0.4485 | 4 | 0 |
127,346 | 5.87072 | 0.95774 | 0.82771 | 5.2104 | 72.15 | -0.2322 | -0.0027 | 0.2295 | 1,325.0075 | 0.114373 | -450.173459 | -450.165206 | -450.164262 | -450.207583 | 28.531 | CN1C=NC(NC=O)=N1 | Cn1cnc(NC=O)n1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 126.119 | 30.6897 | -0.6166 | 4 | 1 |
103,649 | 2.46991 | 1.36004 | 1.11227 | 2.5428 | 80.45 | -0.2349 | 0.009 | 0.2439 | 1,207.0375 | 0.181151 | -424.2387 | -424.22924 | -424.228296 | -424.272698 | 36.154 | CC1OC(C)(CO)C=C1 | CC1C=CC(C)(CO)O1 | false | CCC1(C)CCC(C)C1 | C1=CCOC1 | 128.171 | 35.1778 | 0.7123 | 2 | 1 |
40,424 | 3.49528 | 1.32781 | 1.17161 | 1.5109 | 76.82 | -0.2249 | 0.0065 | 0.2314 | 1,092.8501 | 0.148416 | -401.89928 | -401.891789 | -401.890845 | -401.931509 | 29.317 | C1OC1C12CN1CC=C2 | C1=CC2(C3CO3)CN2C1 | false | C1CC2CC2(C2CC2)C1 | C1=CC2(C3CO3)CN2C1 | 123.155 | 33.184 | 0.0094 | 2 | 0 |
72,285 | 3.06794 | 1.66093 | 1.39197 | 1.4185 | 74.38 | -0.2121 | 0.0747 | 0.2868 | 996.6969 | 0.160643 | -422.989999 | -422.98256 | -422.981616 | -423.021461 | 29.978 | CC12OC3CCOC1C23 | CC12OC3CCOC1C32 | false | CC12CC3CCCC1C32 | C1CC2OC3C(O1)C23 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
105,585 | 1.95308 | 1.62515 | 1.29935 | 2.5853 | 71.88 | -0.2629 | 0.0056 | 0.2685 | 1,061.1419 | 0.123 | -437.837323 | -437.828587 | -437.827643 | -437.870742 | 32.3 | OCC1(COC1=N)C#C | C#CC1(CO)COC1=N | false | CCC1(CC)CCC1C | N=C1CCO1 | 125.127 | 32.0305 | -0.39423 | 3 | 2 |
116,057 | 3.14786 | 1.14212 | 0.89562 | 2.0822 | 77.01 | -0.2434 | 0.0171 | 0.2605 | 1,316.1452 | 0.171633 | -440.275413 | -440.266416 | -440.265472 | -440.309694 | 32.766 | COC1CCN=COC1 | COC1CCN=COC1 | true | CCC1CCCCCC1 | C1=NCCCCO1 | 129.159 | 34.725 | 0.45 | 3 | 0 |
67,705 | 2.18923 | 1.91833 | 1.67474 | 1.6032 | 80.4 | -0.2275 | 0.0842 | 0.3117 | 982.0514 | 0.185359 | -387.098884 | -387.091347 | -387.090402 | -387.130436 | 30.78 | CC12C3CCC1COC23 | CC12C3CCC1C2OC3 | false | CC12C3CCC1C2CC3 | C1CC2C3OCC1C23 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
7,428 | 3.08681 | 1.56867 | 1.28725 | 3.3427 | 71.28 | -0.2291 | -0.0368 | 0.1923 | 1,027.7539 | 0.151196 | -381.133948 | -381.124062 | -381.123118 | -381.169536 | 33.522 | CN(C)C(=N)C(C)=O | CC(=O)C(=N)N(C)C | false | CC(C)C(C)C(C)C | 114.148 | 32.0947 | 0.11427 | 2 | 1 | |
97,468 | 2.56142 | 0.81588 | 0.65292 | 3.1097 | 78.81 | -0.2546 | 0.0185 | 0.2731 | 1,726.9086 | 0.156808 | -456.328435 | -456.318029 | -456.317085 | -456.366345 | 34.92 | CN=COCCOC=N | CN=COCCOC=N | true | CCCCCCCCC | 130.147 | 35.1037 | 0.28477 | 4 | 1 | |
15,142 | 9.88792 | 0.71061 | 0.68867 | 3.5628 | 63 | -0.2592 | -0.03 | 0.2292 | 1,555.6512 | 0.12707 | -420.839606 | -420.830824 | -420.829879 | -420.874752 | 28.964 | O=CCOCC1CO1 | O=CCOCC1CO1 | true | CCCCCC1CC1 | C1CO1 | 116.116 | 26.623 | -0.3993 | 3 | 0 |
39,230 | 2.63595 | 2.30314 | 1.63376 | 2.0197 | 71.47 | -0.2143 | 0.0003 | 0.2146 | 855.501 | 0.137893 | -421.770948 | -421.764575 | -421.763631 | -421.801222 | 27.119 | C1C2OCC3OC12C=C3 | C1=CC23CC2OCC1O3 | false | C1CC2CC23CCC1C3 | C1=CC23CC2OCC1O3 | 124.139 | 31.101 | 0.4827 | 2 | 0 |
77,473 | 1.95398 | 1.48666 | 1.40322 | 1.07 | 71.99 | -0.2205 | 0.0678 | 0.2883 | 1,093.5618 | 0.156435 | -460.119116 | -460.109336 | -460.108391 | -460.152966 | 36.736 | CC1C2(O)CC(O)C12O | CC1C2(O)CC(O)C12O | true | CC1CC2(C)C(C)C12C | C1CC2CC12 | 130.143 | 29.6874 | -1.1371 | 3 | 3 |
8,647 | 2.50054 | 1.81317 | 1.40999 | 4.86 | 62.63 | -0.2633 | -0.0161 | 0.2472 | 922.3186 | 0.107147 | -374.898164 | -374.889433 | -374.888489 | -374.931093 | 30.793 | NCC(N)(C#N)C#N | N#CC(N)(C#N)CN | false | CCC(C)(CC)CC | 110.12 | 27.1988 | -1.31024 | 4 | 2 | |
89,350 | 2.50905 | 1.50634 | 1.15441 | 2.7336 | 77.83 | -0.2275 | -0.0234 | 0.204 | 1,120.2915 | 0.157434 | -423.014927 | -423.00602 | -423.005075 | -423.048179 | 33.997 | CC1CC2(O)CC12C=O | CC1CC2(O)CC12C=O | true | CCC12CC1(C)CC2C | C1CC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
120,533 | 5.99689 | 0.65569 | 0.62565 | 2.1325 | 80.18 | -0.2425 | -0.0301 | 0.2124 | 1,823.2454 | 0.180139 | -424.22441 | -424.214375 | -424.213431 | -424.261018 | 35.126 | CCCC1CC(O1)C=O | CCCC1CC(C=O)O1 | false | CCCC1CC(CC)C1 | C1COC1 | 128.171 | 34.25 | 1.1429 | 2 | 0 |
122,727 | 10.925 | 0.42161 | 0.41011 | 1.3916 | 96.12 | -0.2424 | -0.0118 | 0.2305 | 2,585.3692 | 0.155843 | -385.834129 | -385.823446 | -385.822502 | -385.871101 | 36.979 | CCOCCC#CC#C | C#CC#CCCOCC | false | CCCCCCCCC | 122.167 | 37.719 | 1.0496 | 1 | 0 | |
49,639 | 3.41923 | 1.38247 | 1.29677 | 3.5373 | 71.53 | -0.2371 | -0.0291 | 0.2081 | 1,012.6484 | 0.136685 | -421.777954 | -421.770931 | -421.769987 | -421.809982 | 27.283 | O=CC1C2CC3OC1C23 | O=CC1C2CC3OC1C32 | false | CCC1C2CC3CC1C32 | C1C2CC3OC1C23 | 124.139 | 29.812 | 0.2186 | 2 | 0 |
20,996 | 3.66324 | 1.75107 | 1.20469 | 1.745 | 73.1 | -0.1913 | 0.0386 | 0.2299 | 1,004.6071 | 0.143092 | -360.071531 | -360.062899 | -360.061955 | -360.105233 | 30.553 | CN1C=C(C)C(N)=N1 | Cc1cn(C)nc1N | false | CC1CC(C)C(C)C1 | c1cn[nH]c1 | 111.148 | 32.3574 | 0.31072 | 3 | 1 |
70,118 | 2.74633 | 1.57171 | 1.14684 | 3.7809 | 75.49 | -0.2413 | -0.0286 | 0.2127 | 1,068.0007 | 0.136662 | -418.032349 | -418.024463 | -418.023519 | -418.064684 | 29.923 | CC12CC1N=CN2C=O | CC12CC1N=CN2C=O | true | CCC1CCC2CC12C | C1=NC2CC2N1 | 124.143 | 33.205 | 0.0177 | 2 | 0 |
33,005 | 5.18435 | 0.9624 | 0.82002 | 1.7792 | 79.5 | -0.2394 | -0.0405 | 0.1989 | 1,383.1361 | 0.137485 | -418.061982 | -418.053953 | -418.053009 | -418.095236 | 29.329 | CCOC1=CN=CC=N1 | CCOc1cnccn1 | false | CCCC1CCCCC1 | c1cnccn1 | 124.143 | 33.201 | 0.8753 | 3 | 0 |
44,422 | 3.46864 | 1.45183 | 1.42015 | 3.4745 | 73.33 | -0.2523 | -0.0275 | 0.2248 | 968.8266 | 0.136639 | -421.735115 | -421.72827 | -421.727325 | -421.766195 | 28.042 | O=C1CC2C3CCC12O3 | O=C1CC2C3CCC12O3 | true | CC1CC2C3CCC12C3 | O=C1CC2C3CCC12O3 | 124.139 | 29.952 | 0.5068 | 2 | 0 |
36,345 | 3.07644 | 1.19542 | 1.01614 | 0.9227 | 84.74 | -0.2293 | 0.0401 | 0.2693 | 1,241.991 | 0.169609 | -365.931616 | -365.922601 | -365.921657 | -365.965472 | 34.318 | C#CCN1CC11CCC1 | C#CCN1CC12CCC2 | false | CCCC1CC12CCC2 | C1CC2(C1)CN2 | 121.183 | 36.988 | 0.8579 | 1 | 0 |
93,738 | 3.21604 | 1.18968 | 1.11656 | 3.5128 | 72.11 | -0.2378 | -0.0288 | 0.2089 | 1,180.3911 | 0.156396 | -460.181288 | -460.171833 | -460.170889 | -460.215966 | 34.177 | CC1COC(C)(O1)C=O | CC1COC(C)(C=O)O1 | false | CCC1(C)CCC(C)C1 | C1COCO1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
64,415 | 2.35852 | 1.66469 | 1.31214 | 2.4711 | 81.58 | -0.2399 | 0.0698 | 0.3097 | 1,097.124 | 0.195162 | -404.337798 | -404.329112 | -404.328168 | -404.370439 | 34.819 | CC1(C)OCCC2NC12 | CC1(C)OCCC2NC21 | false | CC1(C)CCCC2CC21 | C1CC2NC2CO1 | 127.187 | 35.3597 | 0.5257 | 2 | 1 |
71,476 | 4.41165 | 1.2241 | 1.10872 | 4.7865 | 70.84 | -0.265 | 0.0105 | 0.2755 | 1,063.2487 | 0.113005 | -416.748003 | -416.740768 | -416.739824 | -416.779456 | 28.457 | OC12CN3C1C3(C2)C#N | N#CC12CC3(O)CN1C32 | false | CCC12CC3(C)CC1C32 | C1C2CN3C1C23 | 122.127 | 28.4048 | -0.91862 | 3 | 1 |
74,967 | 2.51563 | 1.65874 | 1.44903 | 2.7379 | 74.19 | -0.2275 | -0.0106 | 0.2169 | 991.1323 | 0.136759 | -421.840588 | -421.833092 | -421.832148 | -421.87242 | 29.086 | CC1=CC2COC1C2=O | CC1=CC2COC1C2=O | true | CC1CC2CCC1C2C | O=C1C2C=CC1OC2 | 124.139 | 31.994 | 0.5304 | 2 | 0 |
117,872 | 2.25162 | 0.80977 | 0.61564 | 4.8763 | 79.86 | -0.2772 | -0.0505 | 0.2267 | 1,733.8067 | 0.121798 | -437.848132 | -437.838023 | -437.837079 | -437.884475 | 34.09 | COCC(O)C#CC#N | COCC(O)C#CC#N | true | CCCCC(C)CCC | 125.127 | 31.2718 | -0.47932 | 3 | 1 | |
48,114 | 3.19509 | 1.31662 | 1.03387 | 2.329 | 65.31 | -0.2496 | -0.0971 | 0.1525 | 1,107.9111 | 0.110306 | -457.729773 | -457.721703 | -457.720759 | -457.763487 | 28.712 | O=CC(=O)C1CC2OC12 | O=CC(=O)C1CC2OC21 | false | CCC(C)C1CC2CC21 | C1CC2OC12 | 126.111 | 27.839 | -0.4583 | 3 | 0 |
53,705 | 11.66832 | 0.43243 | 0.42136 | 4.8262 | 83.36 | -0.2549 | 0.0083 | 0.2632 | 2,479.4854 | 0.144605 | -401.924747 | -401.913875 | -401.912931 | -401.965484 | 35.258 | CC#CCCOCC#N | CC#CCCOCC#N | true | CCCCCCCCC | 123.155 | 34.499 | 0.93998 | 2 | 0 | |
27,709 | 2.94222 | 1.36064 | 0.93108 | 1.3393 | 73.29 | -0.1913 | -0.0029 | 0.1884 | 1,154.3893 | 0.088806 | -452.75122 | -452.743049 | -452.742104 | -452.783686 | 30.743 | NC1=C(OC(O)=N1)C#C | C#Cc1oc(O)nc1N | false | CCC1CC(C)CC1C | c1cocn1 | 124.099 | 30.5152 | -0.0563 | 4 | 2 |
11,726 | 5.24668 | 1.4101 | 1.24568 | 2.4485 | 63.87 | -0.2565 | -0.036 | 0.2204 | 943.8627 | 0.118562 | -399.760767 | -399.753557 | -399.752612 | -399.792309 | 27.037 | OC1CC2(NC12)C=O | O=CC12CC(O)C1N2 | false | CCC12CC(C)C1C2 | C1CC2NC12 | 113.116 | 26.3425 | -1.3395 | 3 | 2 |
104,571 | 3.01684 | 1.13029 | 0.97525 | 1.8944 | 70.35 | -0.2612 | -0.0464 | 0.2148 | 1,211.7563 | 0.133265 | -458.975325 | -458.966468 | -458.965524 | -459.00931 | 32.524 | OCC1(CC(=O)C1)C=O | O=CC1(CO)CC(=O)C1 | false | CCC1(CC)CC(C)C1 | O=C1CCC1 | 128.127 | 29.8238 | -0.4731 | 3 | 1 |
22,921 | 2.81179 | 1.30675 | 1.11471 | 1.0519 | 79.45 | -0.2211 | 0.0004 | 0.2215 | 1,165.8318 | 0.158335 | -419.123415 | -419.114661 | -419.113717 | -419.156912 | 33.218 | CC12CCN1CC2=NO | CC12CCN1CC2=NO | true | CCC1CC2CCC12C | N=C1CN2CCC12 | 126.159 | 33.8165 | 0.2946 | 3 | 1 |
46,734 | 2.78075 | 1.72309 | 1.36566 | 1.5845 | 73.47 | -0.2263 | -0.0274 | 0.1988 | 975.792 | 0.149546 | -401.923677 | -401.916539 | -401.915594 | -401.955502 | 28.4 | O=C1CCC2C1C1CN21 | O=C1CCC2C1C1CN21 | true | CC1CCC2C3CC3C12 | O=C1CCC2C1C1CN21 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
122,800 | 3.02088 | 0.7805 | 0.65844 | 2.5574 | 67.91 | -0.2633 | -0.0829 | 0.1804 | 1,683.1942 | 0.13221 | -496.112399 | -496.102246 | -496.101301 | -496.150038 | 33.242 | COCCOC(=O)C=O | COCCOC(=O)C=O | true | CCCCCC(C)CC | 132.115 | 28.899 | -0.6251 | 4 | 0 | |
5,588 | 3.48558 | 1.90291 | 1.25021 | 0.3228 | 64.76 | -0.2047 | 0.0071 | 0.2118 | 942.5291 | 0.118715 | -399.827892 | -399.820019 | -399.819075 | -399.860749 | 27.284 | COC1=C(C)OC=N1 | COc1ncoc1C | false | CCC1CCCC1C | c1cocn1 | 113.116 | 27.792 | 0.99162 | 3 | 0 |
65,025 | 2.3956 | 1.47253 | 1.29098 | 1.5858 | 84.51 | -0.2429 | 0.0833 | 0.3262 | 1,151.7021 | 0.204619 | -388.271203 | -388.261676 | -388.260732 | -388.305107 | 36.964 | CC1(CC1)C1(C)CCO1 | CC1(C2(C)CCO2)CC1 | false | CC1(C2(C)CC2)CCC1 | C1CC(C2CC2)O1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
36,364 | 3.82532 | 0.94089 | 0.85557 | 2.4073 | 74.91 | -0.2587 | 0.0491 | 0.3078 | 1,362.3601 | 0.133386 | -421.740119 | -421.731248 | -421.730304 | -421.774562 | 32.174 | C#CCC1OC1C1CO1 | C#CCC1OC1C1CO1 | true | CCCC1CC1C1CC1 | C1OC1C1CO1 | 124.139 | 31.851 | 0.1759 | 2 | 0 |
53,820 | 3.29832 | 1.21008 | 0.90034 | 9.081 | 72.6 | -0.2178 | -0.0297 | 0.1881 | 1,245.8662 | 0.136235 | -455.169062 | -455.160311 | -455.159367 | -455.203011 | 31.598 | [O-]C(=O)C(=[NH2+])N1CCC1 | [NH2+]=C(C(=O)[O-])N1CCC1 | false | CC(C)C(C)C1CCC1 | C1CNC1 | 128.131 | 28.1294 | -3.4004 | 2 | 1 |
98,841 | 2.7527 | 1.03958 | 0.92875 | 3.7183 | 76.76 | -0.2321 | -0.0273 | 0.2048 | 1,358.9993 | 0.169291 | -440.27204 | -440.262441 | -440.261497 | -440.307107 | 34.669 | CN1CCC1C(=O)CO | CN1CCC1C(=O)CO | true | CCC(C)C1CCC1C | C1CNC1 | 129.159 | 33.1278 | -0.7481 | 3 | 1 |
62,937 | 1.83492 | 1.79776 | 1.48544 | 1.0545 | 84.69 | -0.2396 | 0.0665 | 0.3061 | 1,100.5811 | 0.20353 | -388.269104 | -388.259421 | -388.258476 | -388.30217 | 39.002 | CC1(C)C2CC2C1(C)O | CC1(C)C2CC2C1(C)O | true | CC1(C)C2CC2C1(C)C | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
11,338 | 5.4006 | 1.23464 | 1.0836 | 3.9689 | 74.83 | -0.2386 | -0.0234 | 0.2152 | 1,111.5482 | 0.143074 | -363.896779 | -363.889015 | -363.888071 | -363.929365 | 28.445 | CCC1=CC(=N)OC1 | CCC1=CC(=N)OC1 | true | CCC1CCC(C)C1 | N=C1C=CCO1 | 111.144 | 32.0527 | 1.33027 | 2 | 1 |
62,158 | 2.56517 | 0.74204 | 0.60253 | 3.5213 | 75.01 | -0.2573 | -0.0274 | 0.2299 | 1,785.7616 | 0.155459 | -460.200916 | -460.190483 | -460.189539 | -460.238313 | 35.212 | CC(CCC=O)OC=O | CC(CCC=O)OC=O | true | CCCCC(C)CCC | 130.143 | 31.909 | 0.527 | 3 | 0 | |
81,220 | 2.47015 | 1.84083 | 1.43533 | 1.651 | 82.1 | -0.2343 | 0.0731 | 0.3074 | 1,015.8914 | 0.184428 | -387.028476 | -387.021039 | -387.020095 | -387.059807 | 31.235 | CC1C2CC11CCC1O2 | CC1C2CC13CCC3O2 | false | CC1C2CC3CCC31C2 | C1CC23CC(C2)OC13 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
74,917 | 2.92628 | 1.64928 | 1.46129 | 0.4076 | 86.67 | -0.2132 | 0.0336 | 0.2468 | 1,019.8312 | 0.186337 | -349.984704 | -349.977589 | -349.976644 | -350.015723 | 30.308 | CC1=CC2CC3C(C2)C13 | CC1=CC2CC3C(C2)C13 | true | CC1CC2CC3C(C2)C13 | C1=CC2C3CC1CC23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
126,693 | 3.12583 | 1.19587 | 0.96011 | 3.2891 | 78.61 | -0.2067 | 0.0073 | 0.214 | 1,263.0991 | 0.159318 | -419.196245 | -419.187196 | -419.186252 | -419.230637 | 32.847 | CCN(C)C1=NOC=C1 | CCN(C)c1ccon1 | false | CCC(C)C1CCCC1 | c1cnoc1 | 126.159 | 35.447 | 1.1307 | 3 | 0 |
119,441 | 4.65632 | 0.8679 | 0.81388 | 3.8332 | 77.94 | -0.2409 | -0.0095 | 0.2314 | 1,455.2461 | 0.157217 | -423.009605 | -423.000589 | -422.999644 | -423.044167 | 33.212 | CCOC12CC1C(=O)C2 | CCOC12CC(=O)C1C2 | false | CCCC12CC(C)C1C2 | O=C1CC2CC12 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
4,484 | 3.44773 | 1.65693 | 1.14294 | 1.7494 | 81.14 | -0.1812 | 0.0517 | 0.233 | 1,086.5324 | 0.164733 | -327.985786 | -327.976512 | -327.975568 | -328.020156 | 32.913 | CC1=CC(C)=C(C)N1 | Cc1cc(C)c(C)[nH]1 | false | CC1CC(C)C(C)C1 | c1cc[nH]c1 | 109.172 | 35.0037 | 1.93996 | 0 | 1 |
66,393 | 2.28309 | 1.4937 | 1.28136 | 2.9577 | 79.71 | -0.2402 | -0.0133 | 0.2268 | 1,082.5541 | 0.133631 | -384.653083 | -384.644366 | -384.643422 | -384.686339 | 32.823 | CC12C(CC1=O)C2C#C | C#CC1C2CC(=O)C12C | false | CCC1C2CC(C)C12C | O=C1CC2CC12 | 120.151 | 33.544 | 0.8447 | 1 | 0 |
33,723 | 6.25332 | 0.9423 | 0.94157 | 1.9045 | 73.93 | -0.2893 | -0.0284 | 0.2608 | 1,198.7038 | 0.102363 | -395.679396 | -395.672012 | -395.671068 | -395.71141 | 27.679 | N#CC12CC(C1)(N2)C#N | N#CC12CC(C#N)(C1)N2 | false | CCC12CC(CC)(C1)C2 | C1C2CC1N2 | 119.127 | 29.0577 | -0.09184 | 3 | 1 |
13,662 | 3.96692 | 1.22628 | 1.12091 | 0.8988 | 73.48 | -0.2465 | 0.0326 | 0.2791 | 1,131.4956 | 0.151247 | -347.74075 | -347.731861 | -347.730917 | -347.774687 | 32.329 | CC1CC1OCC#C | C#CCOC1CC1C | false | CCCCC1CC1C | C1CC1 | 110.156 | 32.354 | 1.0446 | 1 | 0 |
60,047 | 2.32247 | 1.144 | 0.9245 | 0.9799 | 90.11 | -0.2377 | 0.0816 | 0.3193 | 1,450.2264 | 0.225138 | -389.487559 | -389.476274 | -389.47533 | -389.52398 | 41.949 | CC(C)OC1(C)CC1C | CC(C)OC1(C)CC1C | true | CC(C)CC1(C)CC1C | C1CC1 | 128.215 | 38.407 | 2.2099 | 1 | 0 |
54,049 | 2.48801 | 1.10663 | 0.84513 | 1.4418 | 76.04 | -0.257 | -0.0543 | 0.2026 | 1,357.3972 | 0.130827 | -421.821699 | -421.811463 | -421.810519 | -421.857878 | 35.381 | CC(=O)C(CC#C)C=O | C#CCC(C=O)C(C)=O | false | CCCC(CC)C(C)C | 124.139 | 33.685 | 0.4138 | 2 | 0 | |
118,925 | 2.46757 | 1.12376 | 1.02653 | 2.6306 | 80.38 | -0.2266 | 0.0289 | 0.2555 | 1,326.4242 | 0.181759 | -420.398301 | -420.388421 | -420.387477 | -420.433255 | 36.23 | CCNC1(C)COC1=N | CCNC1(C)COC1=N | true | CCCC1(C)CCC1C | N=C1CCO1 | 128.175 | 35.7604 | 0.36207 | 3 | 2 |
119,201 | 1.86131 | 1.30481 | 0.89107 | 3.8044 | 77.74 | -0.233 | 0.025 | 0.258 | 1,365.6866 | 0.157962 | -419.191041 | -419.18123 | -419.180286 | -419.22606 | 35.767 | CCNC1(CC1O)C#N | CCNC1(C#N)CC1O | false | CCCC1(CC)CC1C | C1CC1 | 126.159 | 32.6445 | -0.37712 | 3 | 2 |
76,113 | 3.16089 | 1.3052 | 1.11212 | 4.9234 | 76.87 | -0.2401 | 0.029 | 0.2691 | 1,131.7469 | 0.14849 | -398.100384 | -398.09166 | -398.090715 | -398.133527 | 32.991 | CC12NC1C(C#N)C2N | CC12NC1C(C#N)C2N | true | CCC1C(C)C2(C)CC12 | C1CC2NC12 | 123.159 | 32.4071 | -0.80242 | 3 | 2 |
109,830 | 2.11882 | 1.34072 | 1.00056 | 2.6577 | 77.46 | -0.2575 | 0.0075 | 0.265 | 1,268.4825 | 0.169525 | -440.257396 | -440.24735 | -440.246405 | -440.293062 | 35.717 | CC1C(CO)C1OC=N | CC1C(CO)C1OC=N | true | CCCC1C(C)C1CC | C1CC1 | 129.159 | 33.3965 | 0.23687 | 3 | 2 |
129,135 | 2.61654 | 1.78203 | 1.15792 | 2.6672 | 66.6 | -0.2772 | -0.1048 | 0.1724 | 972.5272 | 0.077044 | -468.757847 | -468.75053 | -468.749586 | -468.79063 | 26.054 | N=C1N=CON=CC1=O | N=c1nconcc1=O | false | CC1CCCCCC1C | N=c1nconcc1=O | 125.087 | 26.4227 | -1.09073 | 5 | 1 |
111,286 | 3.01813 | 1.1804 | 1.00392 | 1.3839 | 78.13 | -0.2371 | 0.0651 | 0.3022 | 1,265.6805 | 0.181235 | -424.194208 | -424.184677 | -424.183733 | -424.228083 | 36.524 | CCC1C2CC2(O)C1O | CCC1C(O)C2(O)CC12 | false | CCC1C(C)C2(C)CC12 | C1CC2CC12 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
84,778 | 2.40214 | 1.55625 | 1.24119 | 3.9315 | 69.91 | -0.2668 | -0.0052 | 0.2615 | 1,039.1066 | 0.123526 | -437.898532 | -437.889964 | -437.88902 | -437.931543 | 32.106 | OC1C=CCC1(O)C#N | N#CC1(O)CC=CC1O | false | CCC1(C)CCCC1C | C1=CCCC1 | 125.127 | 30.3266 | -0.43812 | 3 | 2 |
75,185 | 3.75929 | 1.02149 | 0.87849 | 4.0582 | 83.97 | -0.2367 | 0.0192 | 0.256 | 1,360.7902 | 0.172184 | -403.19823 | -403.189492 | -403.188547 | -403.231929 | 32.74 | CC1=CCN(CC1)C=O | CC1=CCN(C=O)CC1 | false | CCC1CCC(C)CC1 | C1=CCNCC1 | 125.171 | 36.011 | 0.7948 | 1 | 0 |
38,594 | 3.2066 | 2.20648 | 1.87916 | 0.7121 | 73.22 | -0.2036 | 0.0909 | 0.2945 | 805.063 | 0.152459 | -401.906388 | -401.900917 | -401.899973 | -401.935826 | 24.648 | C1C2C3OC4CN(C13)C24 | C1C2C3OC4CN(C13)C42 | false | C1C2CC3C4CC(C14)C23 | C1C2C3OC4CN(C13)C42 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
112,059 | 2.2105 | 1.49882 | 1.00449 | 2.7139 | 76.96 | -0.2471 | -0.0026 | 0.2445 | 1,202.1016 | 0.149089 | -398.15653 | -398.147806 | -398.146862 | -398.190368 | 31.81 | CCC1N=CNC1C#N | CCC1N=CNC1C#N | true | CCC1CCCC1CC | C1=NCCN1 | 123.159 | 35.1077 | 0.28868 | 3 | 1 |
79,456 | 3.15892 | 1.51455 | 1.27551 | 2.335 | 73.68 | -0.2438 | 0.0643 | 0.3081 | 1,022.4646 | 0.161022 | -422.978305 | -422.970871 | -422.969927 | -423.009698 | 30.617 | OC1C2C3CC2C(O)C13 | OC1C2CC3C1C(O)C23 | false | CC1C2CC3C1C(C)C23 | C1C2CC3C1CC23 | 126.155 | 30.5906 | -0.3961 | 2 | 2 |
30,903 | 3.80829 | 0.85637 | 0.7019 | 4.843 | 80.32 | -0.2243 | -0.0441 | 0.1802 | 1,577.818 | 0.132783 | -455.178157 | -455.16751 | -455.166566 | -455.214232 | 37.748 | NC1=CC([O-])=C(C[NH3+])O1 | Nc1cc([O-])c(C[NH3+])o1 | false | CCC1CC(C)CC1C | c1ccoc1 | 128.131 | 29.1585 | -1.3227 | 3 | 2 |
107,892 | 2.39285 | 1.81859 | 1.22964 | 2.8372 | 71.89 | -0.2512 | 0.0596 | 0.3108 | 1,038.6639 | 0.147175 | -438.970865 | -438.962869 | -438.961925 | -439.003451 | 30.739 | COC12CN3C1C(O)C23 | COC12CN3C1C(O)C32 | false | CCC12CC3C1C(C)C32 | C1C2C3CN2C13 | 127.143 | 30.0288 | -1.1875 | 3 | 1 |
7,931 | 3.48145 | 1.8496 | 1.28996 | 1.688 | 62.96 | -0.2596 | -0.0429 | 0.2167 | 917.0437 | 0.118129 | -399.843051 | -399.835476 | -399.834532 | -399.875647 | 27.435 | CC1OC(=N)CC1=O | CC1OC(=N)CC1=O | true | CC1CC(C)C(C)C1 | N=C1CC(=O)CO1 | 113.116 | 27.8977 | 0.34157 | 3 | 1 |
109,283 | 2.89698 | 1.21261 | 0.91026 | 4.779 | 75.47 | -0.2231 | 0.0035 | 0.2266 | 1,287.5275 | 0.148464 | -439.146173 | -439.137446 | -439.136501 | -439.180228 | 31.885 | CCC1=CCOC(=O)N1 | CCC1=CCOC(=O)N1 | true | CCC1CCCC(C)C1 | O=C1NC=CCO1 | 127.143 | 32.8577 | 1.0201 | 2 | 1 |
120,520 | 5.30774 | 0.69188 | 0.6749 | 3.8229 | 81.26 | -0.2618 | 0.0315 | 0.2934 | 1,712.2518 | 0.170148 | -403.151587 | -403.142023 | -403.141079 | -403.18709 | 34.198 | CCOC1CC(C1)C#N | CCOC1CC(C#N)C1 | false | CCCC1CC(CC)C1 | C1CCC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
50,468 | 4.33702 | 0.93412 | 0.80878 | 1.8892 | 73.65 | -0.2466 | -0.0375 | 0.2091 | 1,362.2071 | 0.148751 | -439.142026 | -439.133444 | -439.1325 | -439.176291 | 31.088 | O=CC1CCC(=O)NC1 | O=CC1CCC(=O)NC1 | true | CCC1CCC(C)CC1 | O=C1CCCCN1 | 127.143 | 31.7977 | -0.2885 | 2 | 1 |
10,402 | 2.48442 | 1.88273 | 1.34766 | 0.6498 | 80.73 | -0.2528 | 0.0518 | 0.3047 | 1,021.5615 | 0.17572 | -311.832704 | -311.823853 | -311.822909 | -311.865707 | 33.544 | CCC1(CCC1)C#C | C#CC1(CC)CCC1 | false | CCC1(CC)CCC1 | C1CCC1 | 108.184 | 35.408 | 2.1999 | 0 | 0 |
63,756 | 3.06538 | 1.31789 | 1.18201 | 1.499 | 85.11 | -0.2222 | 0.0238 | 0.246 | 1,150.3221 | 0.182603 | -387.08053 | -387.072025 | -387.071081 | -387.11303 | 34.212 | CC1(O)CC2=CCCC12 | CC1(O)CC2=CCCC21 | false | CC1(C)CC2CCCC21 | C1=C2CCC2CC1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
48,218 | 1.71033 | 1.43623 | 1.43588 | 4.0878 | 66.06 | -0.2704 | -0.0597 | 0.2107 | 1,059.6709 | 0.082908 | -456.534296 | -456.524574 | -456.52363 | -456.569987 | 32.158 | O=CC(C=O)(C=O)C#C | C#CC(C=O)(C=O)C=O | false | CCC(CC)(CC)CC | 124.095 | 29.458 | -0.7973 | 3 | 0 | |
21,027 | 3.61193 | 1.84092 | 1.24062 | 1.212 | 69.4 | -0.2043 | 0.0145 | 0.2188 | 968.5434 | 0.131439 | -376.117896 | -376.109409 | -376.108465 | -376.151773 | 29.457 | CN1N=C(C)C(N)=N1 | Cc1nn(C)nc1N | false | CC1CC(C)C(C)C1 | c1cn[nH]n1 | 112.136 | 30.1524 | -0.29428 | 4 | 1 |
74,722 | 2.46016 | 1.73511 | 1.21382 | 3.9652 | 81.93 | -0.2372 | 0.0014 | 0.2386 | 1,054.1751 | 0.148681 | -364.806381 | -364.798536 | -364.797592 | -364.838539 | 30.718 | CC1=CC2CC1(C2)C#N | CC1=CC2CC1(C#N)C2 | false | CCC12CC(CC1C)C2 | C1=CC2CC1C2 | 119.167 | 34.527 | 1.86628 | 1 | 0 |
70,819 | 2.30442 | 1.65291 | 1.4836 | 1.204 | 83.21 | -0.2477 | 0.0792 | 0.3269 | 1,052.4496 | 0.18094 | -387.033285 | -387.024358 | -387.023414 | -387.065885 | 35.38 | CC12CC3(O)C1CC23C | CC12CC3(O)C1CC23C | true | CC12CC3(C)C1CC23C | C1C2C3CC2C13 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
42,660 | 2.51056 | 1.89664 | 1.72636 | 2.9439 | 74.27 | -0.2279 | -0.0165 | 0.2114 | 899.9854 | 0.151521 | -401.964178 | -401.957482 | -401.956538 | -401.995223 | 27.2 | O=C1C2C3CC1CCN23 | O=C1C2CCN3C(C2)C13 | false | CC1C2CCC3C(C2)C13 | O=C1C2CCN3C(C2)C13 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
27,907 | 1.82849 | 1.82271 | 0.91355 | 1.3302 | 77.09 | -0.1972 | 0.0287 | 0.2259 | 1,203.4053 | 0.125425 | -437.955904 | -437.947778 | -437.946834 | -437.987929 | 32.582 | NC1=CC(O)=CC(O)=C1 | Nc1cc(O)cc(O)c1 | false | CC1CC(C)CC(C)C1 | c1ccccc1 | 125.127 | 34.184 | 0.68 | 3 | 3 |
118,753 | 3.02533 | 0.81537 | 0.74298 | 1.5697 | 88.96 | -0.2536 | 0.0742 | 0.3278 | 1,681.849 | 0.22726 | -389.490844 | -389.480158 | -389.479214 | -389.526602 | 40.399 | CCCC1(C)CC(O)C1 | CCCC1(C)CC(O)C1 | true | CCCC1(C)CC(C)C1 | C1CCC1 | 128.215 | 38.2558 | 1.9475 | 1 | 1 |
105,544 | 2.58677 | 1.41042 | 1.13472 | 2.2494 | 73.61 | -0.2444 | 0.0608 | 0.3052 | 1,144.7004 | 0.17149 | -440.233924 | -440.225071 | -440.224127 | -440.267646 | 33.244 | OCC1(CCO1)C1CN1 | OCC1(C2CN2)CCO1 | false | CCC1(C2CC2)CCC1 | C1CC(C2CN2)O1 | 129.159 | 32.1765 | -0.8904 | 3 | 2 |
30,967 | 2.5529 | 1.36076 | 0.92946 | 3.6188 | 70.32 | -0.178 | 0.0498 | 0.2278 | 1,226.1172 | 0.124296 | -471.207701 | -471.198738 | -471.197794 | -471.241518 | 32.775 | CNC1=C(O)OC(=N)N1 | CNc1[nH]c(=N)oc1O | false | CCC1CC(C)CC1C | N=c1[nH]cco1 | 129.119 | 30.1249 | -0.16553 | 4 | 4 |
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