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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
31,061 | 2.54083 | 1.33201 | 0.91931 | 1.5406 | 72.69 | -0.1739 | 0.0588 | 0.2327 | 1,255.8826 | 0.137524 | -451.348763 | -451.339596 | -451.338651 | -451.382585 | 33.76 | CNC1=C(O)NC(N)=N1 | CNc1nc(N)[nH]c1O | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 128.135 | 34.2116 | -0.2608 | 4 | 4 |
36,152 | 3.9109 | 1.10548 | 0.98672 | 4.4178 | 71.86 | -0.2644 | 0.0285 | 0.2929 | 1,192.5001 | 0.137801 | -418.000299 | -417.992465 | -417.991521 | -418.033213 | 29.265 | N#CCC12COCC1N2 | N#CCC12COCC1N2 | true | CCCC12CCCC1C2 | C1OCC2NC12 | 124.143 | 30.7037 | -0.35912 | 3 | 1 |
9,221 | 7.56052 | 0.84267 | 0.80344 | 3.1613 | 60.21 | -0.2525 | -0.0327 | 0.2199 | 1,370.9225 | 0.116484 | -436.981195 | -436.972025 | -436.971081 | -437.016707 | 29.84 | COC(=O)NCC=O | COC(=O)NCC=O | true | CCCCC(C)CC | 117.104 | 26.4717 | -0.4587 | 3 | 1 | |
133,272 | 2.59345 | 1.55575 | 0.97826 | 3.599 | 69.28 | -0.2631 | -0.0824 | 0.1807 | 1,105.2288 | 0.086899 | -493.94468 | -493.93686 | -493.935916 | -493.977944 | 27.741 | CN=C1C=NON=C1F | CN=c1cnonc1F | false | CCC1CCCCC1C | N=c1cnonc1 | 129.094 | 25.743 | -0.2608 | 4 | 0 |
71,811 | 3.41785 | 1.6143 | 1.54881 | 1.5719 | 77.5 | -0.2205 | 0.0726 | 0.2931 | 956.2269 | 0.160677 | -385.837903 | -385.830972 | -385.830027 | -385.868725 | 29.308 | CC12OC3C4CC4C1C23 | CC12OC3C4CC4C1C32 | false | CC12CC3C4CC4C1C32 | C1C2C1C1C3OC2C31 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
132,062 | 2.39878 | 1.89396 | 1.05888 | 3.9695 | 65.87 | -0.2152 | -0.03 | 0.1852 | 1,014.4452 | 0.090933 | -494.099833 | -494.092476 | -494.091532 | -494.13154 | 28.013 | NC1=C(F)C(=O)NC=N1 | Nc1nc[nH]c(=O)c1F | false | CC1CCCC(C)C1C | O=c1ccnc[nH]1 | 129.094 | 29.2281 | -0.5088 | 3 | 2 |
121,720 | 4.05592 | 0.68572 | 0.61549 | 3.4005 | 75.25 | -0.2447 | 0.0111 | 0.2557 | 1,781.2418 | 0.147694 | -472.443002 | -472.432895 | -472.431951 | -472.479629 | 35.004 | OCCNC(=O)NC=N | N=CNC(=O)NCCO | false | CCCCC(C)CCC | 131.135 | 32.4039 | -1.11503 | 3 | 4 | |
38,673 | 2.98503 | 1.89628 | 1.34697 | 1.5528 | 73.23 | -0.2215 | 0.0043 | 0.2258 | 944.022 | 0.137135 | -421.777117 | -421.770276 | -421.769332 | -421.808177 | 27.736 | C1C2OC3C=CCOC123 | C1=CC2OC3CC23OC1 | false | C1CCC23CC2CC3C1 | C1=CC2OC3CC23OC1 | 124.139 | 31.101 | 0.4827 | 2 | 0 |
75,013 | 3.18527 | 1.41229 | 1.22985 | 1.2817 | 78.9 | -0.2389 | 0.0314 | 0.2703 | 1,106.525 | 0.173602 | -403.202313 | -403.194457 | -403.193512 | -403.23482 | 30.523 | CC1=NC2CCCC2O1 | CC1=NC2CCCC2O1 | true | CC1CC2CCCC2C1 | C1=NC2CCCC2O1 | 125.171 | 35.621 | 1.3561 | 2 | 0 |
24,967 | 5.39006 | 1.39334 | 1.10714 | 4.1656 | 57.14 | -0.227 | -0.0076 | 0.2194 | 963.0535 | 0.067141 | -492.530952 | -492.524815 | -492.523871 | -492.561896 | 23.039 | O=C1OC2=C(O1)C=CO2 | O=c1oc2ccoc2o1 | false | CC1CC2CCCC2C1 | O=c1oc2ccoc2o1 | 126.067 | 27.016 | 0.979 | 4 | 0 |
10,045 | 3.2486 | 1.37112 | 1.00692 | 4.3778 | 67.95 | -0.282 | 0.0106 | 0.2926 | 1,114.501 | 0.116164 | -362.62747 | -362.618531 | -362.617587 | -362.661441 | 30.815 | COC(CC#N)C#C | C#CC(CC#N)OC | false | CCCC(CC)CC | 109.128 | 29.86 | 0.54828 | 2 | 0 | |
99,160 | 4.12821 | 0.82573 | 0.72788 | 1.2606 | 66.09 | -0.2616 | -0.0074 | 0.2542 | 1,513.2653 | 0.132619 | -496.097024 | -496.087157 | -496.086213 | -496.133529 | 33.99 | OCC(=O)OC1CC1O | O=C(CO)OC1CC1O | false | CCC(C)CC1CC1C | C1CC1 | 132.115 | 27.5896 | -1.3449 | 4 | 2 |
121,820 | 3.27041 | 0.67625 | 0.65398 | 2.7092 | 90.41 | -0.2446 | -0.0165 | 0.2281 | 1,886.4185 | 0.225217 | -389.518728 | -389.50693 | -389.505986 | -389.556671 | 41.983 | CCCCC(C)(C)C=O | CCCCC(C)(C)C=O | true | CCCCC(C)(C)CC | 128.215 | 39.37 | 2.4017 | 1 | 0 | |
36,904 | 4.12616 | 0.99911 | 0.89905 | 1.9541 | 78.6 | -0.2326 | 0.0753 | 0.3079 | 1,337.127 | 0.171021 | -403.06305 | -403.054855 | -403.053911 | -403.096625 | 31.381 | C(C1OC2CC12)N1CC1 | C1C2OC(CN3CC3)C12 | false | C1CC1CC1CC2CC12 | C1C2OC(CN3CC3)C12 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
31,828 | 4.80953 | 1.00476 | 0.83825 | 1.9867 | 86.83 | -0.1773 | -0.0068 | 0.1705 | 1,362.2748 | 0.150346 | -398.187201 | -398.178776 | -398.177831 | -398.219988 | 32.481 | CNC1=CN=C(N)C=C1 | CNc1ccc(N)nc1 | false | CCC1CCC(C)CC1 | c1ccncc1 | 123.159 | 38.1961 | 0.7055 | 3 | 2 |
440 | 8.65423 | 3.76058 | 2.66467 | 2.525 | 43.5 | -0.25 | -0.0182 | 0.2318 | 452.4227 | 0.075083 | -301.395982 | -301.391168 | -301.390224 | -301.424079 | 17.274 | O=C1CN=CN1 | O=C1CN=CN1 | true | CC1CCCC1 | O=C1CN=CN1 | 84.078 | 21.5017 | -0.8555 | 2 | 1 |
119,114 | 2.38661 | 1.12457 | 0.87171 | 3.3638 | 82.87 | -0.2428 | 0.032 | 0.2748 | 1,425.5401 | 0.193536 | -404.383036 | -404.372859 | -404.371915 | -404.418282 | 38.081 | CCCC1(CC1)C(N)=O | CCCC1(C(N)=O)CC1 | false | CCCC1(C(C)C)CC1 | C1CC1 | 127.187 | 35.7694 | 1.052 | 1 | 1 |
36,834 | 7.07856 | 0.54208 | 0.53212 | 1.9553 | 80.07 | -0.2508 | 0.024 | 0.2748 | 2,035.591 | 0.134017 | -421.742171 | -421.733053 | -421.732109 | -421.77862 | 31.506 | C(C#CC1CO1)C1CO1 | C(#CC1CO1)CC1CO1 | false | C(CC1CC1)CC1CC1 | C(#CC1CO1)CC1CO1 | 124.139 | 31.873 | 0.1775 | 2 | 0 |
6,127 | 2.87213 | 1.77885 | 1.52362 | 1.0343 | 68.62 | -0.2461 | -0.0267 | 0.2194 | 949.9109 | 0.150336 | -384.957182 | -384.948093 | -384.947148 | -384.990606 | 32.627 | CC1OC(C)(C)C1=O | CC1OC(C)(C)C1=O | true | CC1CC(C)(C)C1C | O=C1COC1 | 114.144 | 29.633 | 0.7528 | 2 | 0 |
32,689 | 4.55002 | 0.96121 | 0.83095 | 5.5417 | 88.32 | -0.2 | -0.0166 | 0.1834 | 1,402.6578 | 0.149499 | -398.165355 | -398.15682 | -398.155875 | -398.200036 | 31.37 | CCN=C1C=CNC=N1 | CCN=c1cc[nH]cn1 | false | CCCC1CCCCC1 | N=c1cc[nH]cn1 | 123.159 | 34.6917 | 0.3303 | 2 | 1 |
10,315 | 2.5141 | 1.66913 | 1.13424 | 1.9829 | 62.55 | -0.2536 | -0.0479 | 0.2057 | 1,048.7719 | 0.126485 | -420.897783 | -420.888391 | -420.887447 | -420.932545 | 31.773 | CC(=O)C(CO)C=O | CC(=O)C(C=O)CO | false | CCC(CC)C(C)C | 116.116 | 27.3208 | -0.6172 | 3 | 1 | |
35,557 | 3.76238 | 1.21388 | 1.01654 | 0.9101 | 81.3 | -0.2334 | 0 | 0.2334 | 1,165.7143 | 0.135711 | -384.621693 | -384.613911 | -384.612967 | -384.654083 | 30.12 | C#CC1CC2OCC=C12 | C#CC1CC2OCC=C12 | true | CCC1CC2CCCC12 | C1=C2CCC2OC1 | 120.151 | 34.763 | 0.9647 | 1 | 0 |
9,476 | 3.02543 | 1.74102 | 1.53297 | 3.8128 | 68.82 | -0.2499 | 0.0249 | 0.2748 | 911.9977 | 0.142848 | -360.028316 | -360.019904 | -360.01896 | -360.060909 | 30.996 | CC1(NCC1N)C#N | CC1(C#N)NCC1N | false | CCC1(C)CCC1C | C1CNC1 | 111.148 | 29.9961 | -0.80082 | 3 | 2 |
133,523 | 2.11585 | 1.472 | 1.31806 | 1.896 | 62.91 | -0.276 | 0.0396 | 0.3156 | 1,049.5536 | 0.117463 | -532.235587 | -532.22603 | -532.225086 | -532.269669 | 35.184 | CC(C)(C#C)C(F)(F)F | C#CC(C)(C)C(F)(F)F | false | CCC(C)(C)C(C)(C)C | 136.116 | 28.669 | 2.2081 | 0 | 0 | |
100,314 | 2.28927 | 1.28104 | 1.1398 | 1.0548 | 81.33 | -0.2387 | 0.081 | 0.3196 | 1,256.9967 | 0.202716 | -425.396287 | -425.385621 | -425.384677 | -425.431391 | 39.338 | CCC(C)(OC)C1CO1 | CCC(C)(OC)C1CO1 | true | CCC(C)(CC)C1CC1 | C1CO1 | 130.187 | 35.445 | 1.2003 | 2 | 0 |
44,807 | 2.77628 | 1.52228 | 1.18865 | 1.9158 | 77.09 | -0.242 | -0.0223 | 0.2197 | 1,081.4046 | 0.14764 | -401.907151 | -401.899199 | -401.898255 | -401.940118 | 30.463 | O=C1CN2CC12C1CC1 | O=C1CN2CC12C1CC1 | true | CC1CC2CC12C1CC1 | O=C1CN2CC12C1CC1 | 123.155 | 32.035 | 0.0335 | 2 | 0 |
51,871 | 4.20911 | 0.87808 | 0.76828 | 2.7449 | 78.52 | -0.249 | 0.0232 | 0.2722 | 1,487.1011 | 0.172336 | -440.291024 | -440.282379 | -440.281434 | -440.325093 | 32.143 | N=COC1CCCOC1 | N=COC1CCCOC1 | true | CCCC1CCCCC1 | C1CCOCC1 | 129.159 | 33.7097 | 0.78907 | 3 | 1 |
95,832 | 2.8758 | 1.21431 | 0.92343 | 2.0017 | 82.5 | -0.2474 | 0.0825 | 0.3299 | 1,350.2118 | 0.206072 | -425.439327 | -425.429938 | -425.428994 | -425.473139 | 36.056 | CC1CCOC(C)OC1 | CC1CCOC(C)OC1 | true | CC1CCCC(C)CC1 | C1CCOCOC1 | 130.187 | 35.147 | 1.4054 | 2 | 0 |
95,384 | 2.59635 | 1.79023 | 1.37025 | 2.8814 | 69.59 | -0.2429 | 0.0607 | 0.3035 | 986.37 | 0.161903 | -460.169475 | -460.161926 | -460.160981 | -460.201448 | 29.767 | OC1CCC2OCOC12 | OC1CCC2OCOC12 | true | CC1CCC2CCCC12 | C1CC2OCOC2C1 | 130.143 | 29.8538 | -0.1174 | 3 | 1 |
22,140 | 4.90935 | 0.53846 | 0.51231 | 2.2249 | 83.88 | -0.2341 | -0.041 | 0.1931 | 2,068.2348 | 0.119761 | -437.827991 | -437.817541 | -437.816597 | -437.867374 | 34.667 | CC(=NO)C#CCC=O | CC(C#CCC=O)=NO | false | CCCCCC(C)CC | 125.127 | 33.3525 | 0.4289 | 3 | 1 | |
125,142 | 2.96672 | 1.34805 | 0.99262 | 3.6597 | 73.12 | -0.2493 | -0.022 | 0.2274 | 1,171.2269 | 0.123929 | -437.858614 | -437.85046 | -437.849516 | -437.892472 | 28.997 | CC1=C(ON=C1)C1CO1 | Cc1cnoc1C1CO1 | false | CC1CCCC1C1CC1 | c1cc(C2CO2)on1 | 125.127 | 29.933 | 1.05432 | 3 | 0 |
66,770 | 2.39588 | 2.21786 | 1.76016 | 1.6479 | 76.87 | -0.233 | 0.093 | 0.3261 | 890.051 | 0.16127 | -385.849882 | -385.843024 | -385.84208 | -385.880689 | 28.577 | CC12C3C4C3C1OCC24 | CC12C3COC1C1C3C12 | false | CC12C3CCC1C1C3C12 | C1OC2C3C1C1C2C31 | 122.167 | 31.807 | 0.8971 | 1 | 0 |
92,999 | 3.02707 | 1.17571 | 0.94098 | 3.8425 | 71.58 | -0.2672 | -0.0103 | 0.2569 | 1,230.9108 | 0.135554 | -458.990074 | -458.98158 | -458.980636 | -459.024562 | 30.839 | OC1CC=CC1OC=O | O=COC1C=CCC1O | false | CCCC1CCCC1C | C1=CCCC1 | 128.127 | 30.7008 | -0.1512 | 3 | 1 |
18,051 | 3.3827 | 2.10583 | 1.56304 | 1.2694 | 74.38 | -0.2375 | 0.0847 | 0.3222 | 884.5409 | 0.180265 | -349.005318 | -348.998483 | -348.997539 | -349.036025 | 27.823 | C1CC2OCCCC12 | C1COC2CCC2C1 | false | C1CCC2CCC2C1 | C1COC2CCC2C1 | 112.172 | 31.698 | 1.5754 | 1 | 0 |
56,144 | 3.14692 | 0.84959 | 0.78998 | 3.2623 | 75.9 | -0.2686 | 0.0164 | 0.2851 | 1,553.7339 | 0.177617 | -461.410219 | -461.398843 | -461.397899 | -461.448062 | 39.797 | CC(=O)OCC(C)(C)O | CC(=O)OCC(C)(C)O | true | CC(C)CCC(C)(C)C | 132.159 | 32.9308 | 0.3204 | 3 | 1 | |
53,168 | 3.18204 | 1.01916 | 0.87696 | 3.9859 | 78.14 | -0.2385 | -0.0147 | 0.2238 | 1,352.4845 | 0.122896 | -400.701622 | -400.69283 | -400.691886 | -400.737084 | 30.835 | CC#CC1C2CN2C1=O | CC#CC1C(=O)N2CC12 | false | CCCC1C(C)C2CC12 | O=C1CC2CN12 | 121.139 | 32.441 | -0.1497 | 1 | 0 |
74,555 | 3.53076 | 1.117 | 1.09161 | 1.3133 | 85.13 | -0.2094 | 0.0249 | 0.2342 | 1,237.9152 | 0.18143 | -387.097176 | -387.088077 | -387.087133 | -387.130209 | 35.721 | CC1=CC2C(C1)C2(C)O | CC1=CC2C(C1)C2(C)O | true | CC1CC2C(C1)C2(C)C | C1=CC2CC2C1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
121,656 | 6.05627 | 0.60334 | 0.57934 | 1.5466 | 81.66 | -0.2453 | -0.011 | 0.2343 | 1,970.415 | 0.180317 | -424.225536 | -424.215248 | -424.214304 | -424.262271 | 35.829 | COCCC(=O)C1CC1 | COCCC(=O)C1CC1 | true | CCCCC(C)C1CC1 | C1CC1 | 128.171 | 34.224 | 1.002 | 2 | 0 |
9,605 | 3.75842 | 1.40753 | 1.20081 | 6.2426 | 66.28 | -0.2665 | 0.0205 | 0.287 | 1,013.0733 | 0.129626 | -379.907684 | -379.899084 | -379.898139 | -379.940618 | 30.739 | CC1(CO)NC1C#N | CC1(CO)NC1C#N | true | CCC1CC1(C)CC | C1CN1 | 112.132 | 28.0275 | -0.76722 | 3 | 2 |
129,129 | 2.63537 | 1.90926 | 1.30139 | 4.5087 | 62.75 | -0.2958 | -0.1306 | 0.1652 | 896.4988 | 0.063998 | -484.800977 | -484.793699 | -484.792755 | -484.833095 | 26.038 | N=C1N=CN=NOC1=O | N=c1ncnnoc1=O | false | CC1CCCCCC1C | N=c1ncnnoc1=O | 126.075 | 24.2177 | -1.69573 | 6 | 1 |
98,031 | 6.01242 | 0.60385 | 0.57552 | 2.3504 | 84.61 | -0.2578 | -0.0283 | 0.2295 | 1,936.2864 | 0.134338 | -421.81448 | -421.804846 | -421.803902 | -421.850965 | 32.824 | COC(=O)C#CC1CC1 | COC(=O)C#CC1CC1 | true | CCC(C)CCC1CC1 | C1CC1 | 124.139 | 32.516 | 0.5728 | 2 | 0 |
74,087 | 2.99406 | 1.41051 | 1.03082 | 6.5426 | 75.49 | -0.2217 | -0.0222 | 0.1995 | 1,122.1914 | 0.124522 | -437.907756 | -437.899705 | -437.898761 | -437.940361 | 30.711 | NC1=CC(=O)C2(CO2)C1 | NC1=CC(=O)C2(CO2)C1 | true | CC1CC(C)C2(CC2)C1 | O=C1C=CCC12CO2 | 125.127 | 30.5774 | -0.4292 | 3 | 1 |
102,208 | 3.29245 | 0.87226 | 0.73042 | 5.0457 | 78.59 | -0.2698 | 0.011 | 0.2807 | 1,499.0111 | 0.145353 | -401.925958 | -401.915929 | -401.914985 | -401.961513 | 35.818 | OCC(CC#C)CC#N | C#CCC(CO)CC#N | false | CCCC(CC)CCC | 123.155 | 34.2558 | 0.53188 | 2 | 1 | |
7,943 | 3.60397 | 1.80017 | 1.25434 | 0.8928 | 58.76 | -0.2502 | -0.0238 | 0.2264 | 903.9553 | 0.109153 | -415.935292 | -415.928084 | -415.92714 | -415.967164 | 26.409 | NC1CC(=O)NC1=O | NC1CC(=O)NC1=O | true | CC1CC(C)C(C)C1 | O=C1CCC(=O)N1 | 114.104 | 25.7421 | -1.6398 | 3 | 2 |
3,659 | 3.6429 | 3.53815 | 1.82407 | 3.9411 | 53.06 | -0.2287 | -0.0301 | 0.1986 | 652.8042 | 0.089955 | -356.676972 | -356.670229 | -356.669285 | -356.707806 | 23.379 | CC1=C(N)N=NO1 | Cc1onnc1N | false | CC1CCCC1C | c1conn1 | 99.093 | 23.4474 | -0.03978 | 4 | 1 |
127,610 | 4.91579 | 0.94137 | 0.80269 | 3.9112 | 66.95 | -0.2603 | -0.0236 | 0.2367 | 1,338.448 | 0.101113 | -470.02426 | -470.016033 | -470.015089 | -470.058726 | 27.658 | CN1N=CC(OC=O)=N1 | Cn1ncc(OC=O)n1 | false | CCCC1CCC(C)C1 | c1cn[nH]n1 | 127.103 | 27.695 | -0.6497 | 5 | 0 |
118,071 | 3.23474 | 0.79554 | 0.67516 | 0.1154 | 87.23 | -0.247 | 0.09 | 0.3371 | 1,782.9596 | 0.224704 | -426.620824 | -426.608679 | -426.607735 | -426.659502 | 42.317 | CCOC(C)C(C)OC | CCOC(C)C(C)OC | true | CCCC(C)C(C)CC | 132.203 | 37.559 | 1.4463 | 2 | 0 | |
88,336 | 2.58796 | 1.13676 | 0.95077 | 0.8956 | 73.55 | -0.2423 | -0.0342 | 0.2081 | 1,272.5258 | 0.134115 | -455.129302 | -455.120141 | -455.119196 | -455.164046 | 32.309 | CN1CC1C(=N)OC=O | CN1CC1C(=N)OC=O | true | CCCC(C)C1CC1C | C1CN1 | 128.131 | 31.2937 | -0.54933 | 4 | 1 |
55,994 | 3.38272 | 0.97587 | 0.88082 | 2.318 | 67.36 | -0.2455 | -0.0273 | 0.2182 | 1,331.8535 | 0.123096 | -475.071018 | -475.062187 | -475.061243 | -475.105938 | 31.635 | NC(=O)OC1CCC1=O | NC(=O)OC1CCC1=O | true | CC(C)CC1CCC1C | O=C1CCC1 | 129.115 | 28.6974 | -0.1868 | 3 | 1 |
71,804 | 3.26208 | 1.5663 | 1.45609 | 0.3533 | 84.81 | -0.2373 | 0.0869 | 0.3242 | 1,016.5704 | 0.185084 | -349.913954 | -349.906809 | -349.905864 | -349.944938 | 30.638 | CC12CC3C4CC4C1C23 | CC12CC3C4CC4C1C32 | false | CC12CC3C4CC4C1C32 | C1C2C1C1C3CC2C31 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
105,118 | 3.44325 | 1.09827 | 0.95158 | 1.8224 | 70.3 | -0.2498 | 0.0678 | 0.3176 | 1,255.1441 | 0.158806 | -460.108179 | -460.09944 | -460.098495 | -460.14214 | 32.188 | OCC1(CO1)C1COC1 | OCC1(C2COC2)CO1 | false | CCC1(C2CCC2)CC1 | C1OCC1C1CO1 | 130.143 | 30.0778 | -0.6059 | 3 | 1 |
86,405 | 2.50249 | 1.37267 | 1.04464 | 1.2838 | 86.03 | -0.2402 | 0.0893 | 0.3295 | 1,266.9938 | 0.205444 | -388.297505 | -388.288158 | -388.287214 | -388.332089 | 36.13 | CC1CC2(CC2)C(C)O1 | CC1CC2(CC2)C(C)O1 | true | CC1CC(C)C2(CC2)C1 | C1CC2(CC2)CO1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
122,456 | 3.58451 | 0.66209 | 0.59589 | 4.6902 | 84.83 | -0.2741 | 0.0168 | 0.2909 | 1,905.9302 | 0.182107 | -383.267017 | -383.25694 | -383.255996 | -383.303326 | 35.835 | CCCCC1NC1C#N | CCCCC1NC1C#N | true | CCCCC1CC1CC | C1CN1 | 124.187 | 35.8497 | 1.04058 | 2 | 1 |
87,083 | 4.22383 | 0.72171 | 0.68829 | 6.2147 | 90.69 | -0.2522 | -0.0392 | 0.2131 | 1,648.9726 | 0.134077 | -380.828787 | -380.819236 | -380.818291 | -380.863493 | 34.088 | CN1CC1(C)C#CC#N | CN1CC1(C)C#CC#N | true | CCCCC1(C)CC1C | C1CN1 | 120.155 | 34.424 | 0.21748 | 2 | 0 |
97,274 | 2.37043 | 1.12621 | 0.82872 | 3.6188 | 74.84 | -0.2307 | -0.0317 | 0.199 | 1,372.3395 | 0.132092 | -455.172164 | -455.161994 | -455.16105 | -455.208167 | 35.249 | CC(=O)C(C=O)N=CN | CC(=O)C(C=O)N=CN | true | CCCC(CC)C(C)C | 128.131 | 33.2124 | -0.8701 | 3 | 1 | |
38,151 | 2.96214 | 1.78355 | 1.2885 | 1.9716 | 78.69 | -0.2436 | 0.0027 | 0.2463 | 1,003.5766 | 0.16195 | -385.894957 | -385.887994 | -385.88705 | -385.926166 | 28.734 | C1CC2C=CC3OC23C1 | C1=CC2OC23CCCC13 | false | C1CC2CCC3CC23C1 | C1=CC2OC23CCCC13 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
86,603 | 3.2179 | 1.22245 | 1.04976 | 2.6154 | 77.85 | -0.2197 | 0.0279 | 0.2477 | 1,208.1933 | 0.159402 | -419.191899 | -419.18289 | -419.181945 | -419.226217 | 32.229 | CN1CC(N2CC2)C1=O | CN1CC(N2CC2)C1=O | true | CC1CC(C2CC2)C1C | O=C1NCC1N1CC1 | 126.159 | 32.998 | -0.8574 | 2 | 0 |
38,066 | 3.37074 | 1.43205 | 1.25539 | 1.4246 | 84.21 | -0.229 | 0.0122 | 0.2412 | 1,074.159 | 0.173397 | -365.980389 | -365.973 | -365.972056 | -366.012078 | 30.294 | C1CC2(C1)C=CC1NC21 | C1=CC2(CCC2)C2NC12 | false | C1CC2(C1)CCC1CC12 | C1=CC2(CCC2)C2NC12 | 121.183 | 36.1357 | 1.0669 | 1 | 1 |
1,586 | 4.84199 | 2.24324 | 1.53301 | 0.844 | 50.95 | -0.2544 | -0.0938 | 0.1606 | 719.4434 | 0.064803 | -359.317823 | -359.310674 | -359.30973 | -359.349183 | 24.719 | NC(=O)C(=O)C#C | C#CC(=O)C(N)=O | false | CCC(C)C(C)C | 97.073 | 23.0344 | -1.326 | 2 | 1 | |
95,635 | 2.1199 | 1.80128 | 1.06886 | 5.1088 | 76.04 | -0.2377 | 0.0547 | 0.2923 | 1,156.3026 | 0.172079 | -440.339346 | -440.3304 | -440.329456 | -440.373193 | 33.231 | CC1CCOC(=O)N1C | CC1CCOC(=O)N1C | true | CC1CCCC(C)C1C | O=C1NCCCO1 | 129.159 | 33.19 | 0.847 | 2 | 0 |
120,606 | 3.15976 | 0.7821 | 0.70163 | 2.7646 | 88.48 | -0.2462 | -0.0191 | 0.2271 | 1,724.218 | 0.202878 | -388.305486 | -388.294599 | -388.293655 | -388.342169 | 38.773 | CCCC1CC1(C)C=O | CCCC1CC1(C)C=O | true | CCCC1CC1(C)CC | C1CC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
39,090 | 3.66862 | 1.77991 | 1.55086 | 1.3211 | 66.78 | -0.2513 | -0.0013 | 0.25 | 859.0211 | 0.127579 | -437.844181 | -437.838285 | -437.837341 | -437.874125 | 24.976 | C1C2OCC11OC=NC21 | C1=NC2C3CC2(CO3)O1 | false | C1CC2C3CCC2(C1)C3 | C1=NC2C3CC2(CO3)O1 | 125.127 | 30.453 | -0.0452 | 3 | 0 |
89,024 | 4.04297 | 0.70702 | 0.64445 | 2.2998 | 80.51 | -0.2199 | 0.0352 | 0.2551 | 1,767.7707 | 0.180881 | -420.414349 | -420.403685 | -420.402741 | -420.452064 | 37.333 | CC1CN1CCC(N)=O | CC1CN1CCC(N)=O | true | CC(C)CCC1CC1C | C1CN1 | 128.175 | 34.8464 | -0.4341 | 2 | 1 |
38,968 | 2.91726 | 1.82704 | 1.50583 | 2.8763 | 69.7 | -0.231 | 0.0644 | 0.2953 | 920.8708 | 0.151342 | -439.066688 | -439.059885 | -439.058941 | -439.098166 | 27.096 | C1OC2CC3NC3C2O1 | C1OC2CC3NC3C2O1 | true | C1CC2CC3CC3C2C1 | C1OC2CC3NC3C2O1 | 127.143 | 29.9417 | -0.528 | 3 | 1 |
115,810 | 4.09013 | 1.11443 | 0.98511 | 2.7473 | 76.28 | -0.2361 | 0.0746 | 0.3107 | 1,271.1259 | 0.170531 | -440.257465 | -440.248468 | -440.247524 | -440.291193 | 33.351 | COC1OCC2(C)NC12 | COC1OCC2(C)NC12 | true | CCC1CCC2(C)CC12 | C1OCC2NC12 | 129.159 | 32.0777 | -0.2804 | 3 | 1 |
125,184 | 3.51761 | 1.65779 | 1.13473 | 2.2697 | 71.1 | -0.2233 | -0.0278 | 0.1954 | 998.5593 | 0.103206 | -432.873859 | -432.866825 | -432.865881 | -432.905534 | 26.365 | CC1=C2N=CNC2=NO1 | Cc1onc2[nH]cnc12 | false | CC1CCC2CCCC12 | c1nc2conc2[nH]1 | 123.115 | 30.8917 | 0.85932 | 3 | 1 |
10,108 | 2.68904 | 1.58341 | 1.11647 | 3.4987 | 63.22 | -0.2586 | 0.0072 | 0.2658 | 1,039.009 | 0.118987 | -396.00462 | -395.995833 | -395.994889 | -396.03864 | 30.059 | NCC(NC=O)C#N | N#CC(CN)NC=O | false | CCCC(CC)CC | 113.12 | 27.6551 | -1.41672 | 3 | 2 | |
36,477 | 2.92368 | 1.08959 | 0.85597 | 2.7333 | 69.35 | -0.2961 | -0.0218 | 0.2743 | 1,274.416 | 0.112587 | -416.806438 | -416.797862 | -416.796918 | -416.841413 | 29.393 | N#CCC1COC1C#N | N#CCC1COC1C#N | true | CCCC1CCC1CC | C1COC1 | 122.127 | 29.073 | 0.43866 | 3 | 0 |
31,674 | 6.50393 | 0.84328 | 0.75806 | 4.7545 | 76.96 | -0.1976 | -0.042 | 0.1556 | 1,446.8991 | 0.124029 | -437.916908 | -437.908203 | -437.907259 | -437.951063 | 30.752 | CNC1=CC(C=O)=CO1 | CNc1cc(C=O)co1 | false | CCC1CCC(CC)C1 | c1ccoc1 | 125.127 | 33.6422 | 1.1338 | 3 | 1 |
46,106 | 3.34737 | 1.10953 | 0.90547 | 4.2363 | 71.85 | -0.2566 | 0.0386 | 0.2952 | 1,258.2074 | 0.123886 | -437.870267 | -437.861902 | -437.860957 | -437.904138 | 30.467 | N=C1OCC(CC#C)O1 | C#CCC1COC(=N)O1 | false | CCCC1CCC(C)C1 | N=C1OCCO1 | 125.127 | 32.0017 | 0.35987 | 3 | 1 |
4,715 | 5.34552 | 1.50208 | 1.17326 | 3.5915 | 63.56 | -0.2301 | -0.0514 | 0.1787 | 929.8588 | 0.08497 | -414.708497 | -414.701732 | -414.700788 | -414.739526 | 24.579 | NC1=NC=C(O1)C=O | Nc1ncc(C=O)o1 | false | CCC1CCC(C)C1 | c1cocn1 | 112.088 | 26.3029 | 0.0693 | 4 | 1 |
47,278 | 3.32897 | 1.29055 | 0.97296 | 2.1241 | 77.62 | -0.2579 | -0.0849 | 0.173 | 1,155.6555 | 0.125791 | -437.917159 | -437.909459 | -437.908514 | -437.949971 | 28.844 | N=C1OCCC(=O)C=C1 | N=C1C=CC(=O)CCO1 | false | CC1CCCC(C)CC1 | N=C1C=CC(=O)CCO1 | 125.127 | 32.4427 | 0.50927 | 3 | 1 |
38,057 | 3.14825 | 1.70317 | 1.59709 | 1.9907 | 78.02 | -0.2312 | -0.0035 | 0.2277 | 932.4766 | 0.161647 | -385.824072 | -385.817334 | -385.81639 | -385.854956 | 28.602 | C1CC2C3OC2(C1)C=C3 | C1=CC23CCCC2C1O3 | false | C1CC2C3CCC2(C1)C3 | C1=CC23CCCC2C1O3 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
112,288 | 3.59935 | 1.13767 | 0.95872 | 2.5515 | 79.17 | -0.239 | -0.0215 | 0.2175 | 1,268.3079 | 0.171341 | -403.156131 | -403.147641 | -403.146697 | -403.189359 | 32.568 | CCC1CC(=O)C2CN12 | CCC1CC(=O)C2CN12 | true | CCC1CC(C)C2CC12 | O=C1CCN2CC12 | 125.171 | 34.197 | 0.422 | 2 | 0 |
60,293 | 5.17623 | 0.53404 | 0.50941 | 4.4728 | 82.53 | -0.2389 | -0.0192 | 0.2197 | 2,167.007 | 0.166341 | -440.296221 | -440.285374 | -440.28443 | -440.334213 | 36.975 | CC(C)OC=NCC=O | CC(C)OC=NCC=O | true | CCCCCCC(C)C | 129.159 | 35.644 | 0.6386 | 3 | 0 | |
31,919 | 6.02347 | 0.89043 | 0.78561 | 1.8121 | 76.93 | -0.2343 | -0.0395 | 0.1948 | 1,365.0789 | 0.100264 | -436.674494 | -436.666301 | -436.665356 | -436.707815 | 29.53 | OCC1=CN=C(O1)C#C | C#Cc1ncc(CO)o1 | false | CCC1CCC(CC)C1 | c1cocn1 | 123.111 | 30.3608 | 0.1482 | 3 | 1 |
48,014 | 3.88757 | 0.73358 | 0.65801 | 4.116 | 81.04 | -0.2573 | -0.0647 | 0.1926 | 1,639.6155 | 0.110037 | -420.609255 | -420.600275 | -420.59933 | -420.644999 | 30.539 | O=CC#CC1CCC1=O | O=CC#CC1CCC1=O | true | CCCCC1CCC1C | O=C1CCC1 | 122.123 | 31.571 | 0.1678 | 2 | 0 |
13,095 | 4.25352 | 1.25813 | 1.05806 | 2.8085 | 62.6 | -0.2621 | -0.0016 | 0.2605 | 1,090.1926 | 0.128742 | -420.877964 | -420.869712 | -420.868768 | -420.912018 | 28.28 | CC1OCC1OC=O | CC1OCC1OC=O | true | CCCC1CCC1C | C1COC1 | 116.116 | 26.351 | -0.0533 | 3 | 0 |
60,120 | 4.00413 | 0.94836 | 0.81214 | 1.9103 | 77.47 | -0.2508 | 0.0196 | 0.2704 | 1,449.863 | 0.171221 | -440.311139 | -440.301855 | -440.300911 | -440.346105 | 33.708 | CC(O)CC1=NCCO1 | CC(O)CC1=NCCO1 | true | CC(C)CC1CCCC1 | C1=NCCO1 | 129.159 | 34.5518 | 0.186 | 3 | 1 |
93,924 | 3.09737 | 1.13814 | 0.91618 | 5.4521 | 74.59 | -0.2444 | 0.0223 | 0.2667 | 1,303.1724 | 0.172816 | -440.338394 | -440.329682 | -440.328738 | -440.37273 | 32.647 | CC1CCC([NH2+]1)C([O-])=O | CC1CCC(C(=O)[O-])[NH2+]1 | false | CC1CCC(C(C)C)C1 | C1CC[NH2+]C1 | 129.159 | 29.4164 | -2.1494 | 2 | 1 |
124,591 | 3.75163 | 1.04757 | 0.90838 | 1.7204 | 83.2 | -0.1935 | 0.0367 | 0.2302 | 1,352.4505 | 0.172062 | -399.359783 | -399.35049 | -399.349546 | -399.394337 | 34.971 | CC(C)N1C=CC(N)=N1 | CC(C)n1ccc(N)n1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]c1 | 125.175 | 37.0244 | 1.0462 | 3 | 1 |
8,252 | 6.16355 | 1.13169 | 1.01454 | 5.1713 | 58.76 | -0.2935 | -0.0082 | 0.2853 | 1,073.3511 | 0.095446 | -398.639136 | -398.631938 | -398.630994 | -398.671409 | 25.272 | O=C1CC(CC#N)O1 | N#CCC1CC(=O)O1 | false | CCCC1CC(C)C1 | O=C1CCO1 | 111.1 | 24.727 | 0.21558 | 3 | 0 |
3,256 | 6.30027 | 2.3818 | 2.1442 | 0.5434 | 53.41 | -0.2559 | 0.0723 | 0.3282 | 621.8216 | 0.101225 | -344.38026 | -344.374613 | -344.373669 | -344.409553 | 21.628 | C1OC11CC2OC12 | C1OC12CC1OC12 | false | C1C2CC3(CC3)C12 | C1OC12CC1OC12 | 98.101 | 21.961 | -0.0735 | 2 | 0 |
84,622 | 2.79349 | 1.53214 | 1.20824 | 2.3795 | 70.56 | -0.2514 | -0.0445 | 0.2068 | 1,026.6225 | 0.124814 | -437.870824 | -437.863158 | -437.862214 | -437.902956 | 29.343 | OC1C=CC2NC12C=O | O=CC12NC1C=CC2O | false | CCC12CC1CCC2C | C1=CC2NC2C1 | 125.127 | 30.8655 | -1.1734 | 3 | 2 |
114,603 | 3.20197 | 1.14183 | 0.96486 | 3.5795 | 75.5 | -0.2424 | -0.0361 | 0.2063 | 1,253.8847 | 0.146286 | -439.036463 | -439.027695 | -439.026751 | -439.070199 | 31.837 | COC1CC2NC12C=O | COC1CC2NC21C=O | false | CCC1CC2CC12CC | C1CC2NC12 | 127.143 | 31.1327 | -0.6854 | 3 | 1 |
84,813 | 3.09182 | 1.08211 | 0.86682 | 4.0913 | 83.9 | -0.2505 | 0.0134 | 0.2639 | 1,344.1451 | 0.171899 | -366.04639 | -366.037534 | -366.03659 | -366.080253 | 33.255 | CC1C=CCC1CC#N | CC1C=CCC1CC#N | true | CCCC1CCCC1C | C1=CCCC1 | 121.183 | 36.641 | 2.11228 | 1 | 0 |
46,902 | 3.49662 | 1.41151 | 1.08578 | 4.5111 | 69.97 | -0.2537 | 0.032 | 0.2857 | 1,080.2863 | 0.138384 | -455.112844 | -455.105349 | -455.104405 | -455.145259 | 28.782 | N=C1OCC2NC2CO1 | N=C1OCC2NC2CO1 | true | CC1CCC2CC2CC1 | N=C1OCC2NC2CO1 | 128.131 | 30.3424 | -0.69163 | 4 | 2 |
27,594 | 3.4836 | 1.28524 | 0.9394 | 2.0878 | 84.26 | -0.2243 | -0.053 | 0.1713 | 1,166.5159 | 0.102186 | -395.75134 | -395.743723 | -395.742779 | -395.783269 | 29.36 | NC1=NC(=CN=C1)C#C | C#Cc1cncc(N)n1 | false | CCC1CCCC(C)C1 | c1cnccn1 | 119.127 | 34.3794 | 0.0401 | 3 | 1 |
28,369 | 3.25499 | 1.42294 | 0.99707 | 0.8421 | 80.42 | -0.1984 | -0.0322 | 0.1662 | 1,147.2843 | 0.125279 | -434.116542 | -434.108323 | -434.107379 | -434.149113 | 31.302 | CC1=NC=C(N)C(=N)O1 | Cc1ncc(N)c(=N)o1 | false | CC1CCC(C)C(C)C1 | N=c1ccnco1 | 125.131 | 31.5071 | 0.04469 | 4 | 2 |
47,138 | 3.21411 | 1.2653 | 0.96932 | 2.3553 | 74.02 | -0.2469 | -0.0336 | 0.2133 | 1,180.6909 | 0.125091 | -437.883999 | -437.876327 | -437.875383 | -437.916811 | 28.382 | N=C1OCC=C1C1CO1 | N=C1OCC=C1C1CO1 | true | CC1CCCC1C1CC1 | N=C1OCC=C1C1CO1 | 125.127 | 31.5017 | 0.31907 | 3 | 1 |
53,843 | 3.89936 | 0.88528 | 0.76577 | 0.3432 | 73.2 | -0.2398 | -0.0289 | 0.2109 | 1,472.6867 | 0.136081 | -455.199193 | -455.190032 | -455.189088 | -455.23478 | 33.075 | NC(=O)C(=O)NC1CC1 | NC(=O)C(=O)NC1CC1 | true | CC(C)C(C)CC1CC1 | C1CC1 | 128.131 | 30.3591 | -1.2497 | 2 | 2 |
42,480 | 4.31234 | 0.75259 | 0.66588 | 2.2787 | 74.85 | -0.2605 | -0.0281 | 0.2324 | 1,616.3508 | 0.122369 | -437.849325 | -437.84006 | -437.839116 | -437.885077 | 32.42 | O=C(NCC1CO1)C#C | C#CC(=O)NCC1CO1 | false | CCC(C)CCC1CC1 | C1CO1 | 125.127 | 31.5827 | -0.8654 | 2 | 1 |
106,022 | 2.66666 | 1.58222 | 1.23839 | 3.4183 | 71.64 | -0.2266 | -0.003 | 0.2235 | 1,051.3048 | 0.134818 | -421.775223 | -421.767261 | -421.766317 | -421.808203 | 29.963 | CCC12C3OC(C13)C2=O | CCC12C(=O)C3OC1C32 | false | CCC12C(C)C3CC1C32 | O=C1C2OC3C1C23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
44,761 | 2.71724 | 1.70296 | 1.25018 | 5.9318 | 70.24 | -0.2563 | -0.0347 | 0.2216 | 981.2954 | 0.114173 | -416.802675 | -416.795551 | -416.794607 | -416.834299 | 27.589 | O=C1CC2CC1(N2)C#N | N#CC12CC(CC1=O)N2 | false | CCC12CC(CC1C)C2 | O=C1CC2CC1N2 | 122.127 | 29.5087 | -0.41652 | 3 | 1 |
110,093 | 1.8044 | 1.33301 | 1.00476 | 4.9088 | 72.5 | -0.2444 | -0.0317 | 0.2127 | 1,245.0319 | 0.133219 | -458.954357 | -458.94473 | -458.943786 | -458.98997 | 33.242 | OCC1C(C=O)C1C=O | O=CC1C(C=O)C1CO | false | CCC1C(CC)C1CC | C1CC1 | 128.127 | 29.6838 | -0.7613 | 3 | 1 |
15,104 | 5.57734 | 0.83124 | 0.76347 | 1.2496 | 76.35 | -0.2356 | 0.0294 | 0.265 | 1,448.857 | 0.117505 | -325.428954 | -325.420425 | -325.419481 | -325.464313 | 29.75 | C#CCC#CC1CN1 | C#CCC#CC1CN1 | true | CCCCCC1CC1 | C1CN1 | 105.14 | 33.0167 | -0.0151 | 1 | 1 |
28,455 | 3.11749 | 1.32433 | 0.94033 | 2.4545 | 83.28 | -0.2377 | -0.0017 | 0.236 | 1,243.5834 | 0.147908 | -402.028643 | -402.019857 | -402.018913 | -402.062284 | 32.669 | CC1=NC=C(C)C(O)=C1 | Cc1cc(O)c(C)cn1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 123.155 | 35.3758 | 1.40404 | 2 | 1 |
20,054 | 4.76904 | 1.4162 | 1.22122 | 1.7426 | 72.39 | -0.2396 | 0.0255 | 0.2651 | 1,010.4677 | 0.154866 | -347.792254 | -347.784948 | -347.784004 | -347.824424 | 27.476 | C1OC1C1CC=CC1 | C1=CCC(C2CO2)C1 | false | C1CCC(C2CC2)C1 | C1=CCC(C2CO2)C1 | 110.156 | 31.604 | 1.3514 | 1 | 0 |
27,665 | 3.14738 | 1.28574 | 0.91475 | 3.0873 | 75.44 | -0.1829 | 0.0234 | 0.2063 | 1,190.0867 | 0.101125 | -432.87256 | -432.864053 | -432.863109 | -432.905264 | 32.091 | NC1=NC(C#C)=C(O)N1 | C#Cc1nc(N)[nH]c1O | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 123.115 | 32.5999 | -0.3212 | 3 | 3 |
131,746 | 4.64741 | 1.05597 | 0.86507 | 2.5558 | 74.44 | -0.2481 | -0.081 | 0.167 | 1,259.5754 | 0.112155 | -453.921752 | -453.913596 | -453.912651 | -453.95502 | 29.658 | OCC1=NOC(=N)C=C1 | N=c1ccc(CO)no1 | false | CCC1CCC(C)CC1 | N=c1cccno1 | 126.115 | 28.2805 | -0.35363 | 4 | 2 |
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