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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
32,612 | 4.4968 | 1.03088 | 0.90638 | 6.5239 | 85.9 | -0.2031 | -0.0171 | 0.186 | 1,312.0463 | 0.150124 | -398.168569 | -398.160304 | -398.15936 | -398.202103 | 30.772 | CCN1C=CC(=N)N=C1 | CCn1ccc(=N)nc1 | false | CCC1CCC(C)CC1 | N=c1cc[nH]cn1 | 123.159 | 33.7557 | 0.38247 | 3 | 1 |
122,097 | 3.0861 | 0.68771 | 0.58009 | 0.8161 | 82.49 | -0.258 | 0.0435 | 0.3015 | 1,907.6248 | 0.179198 | -424.174502 | -424.163398 | -424.162454 | -424.211763 | 38.768 | COCCC(CO)C#C | C#CC(CO)CCOC | false | CCCCC(CC)CC | 128.171 | 35.9018 | 0.2646 | 2 | 1 | |
88,717 | 2.54403 | 1.38602 | 1.10178 | 5.2344 | 77.17 | -0.2253 | 0.0089 | 0.2342 | 1,143.7471 | 0.14769 | -398.069115 | -398.060327 | -398.059383 | -398.102958 | 32.265 | CN1CC1C1NC1C#N | CN1CC1C1NC1C#N | true | CCC1CC1C1CC1C | C1NC1C1CN1 | 123.159 | 32.7427 | -0.83562 | 3 | 1 |
109,005 | 3.9674 | 1.01975 | 0.97866 | 1.0119 | 77.52 | -0.2138 | 0.0256 | 0.2393 | 1,267.0469 | 0.159268 | -422.981271 | -422.972792 | -422.971848 | -423.014423 | 32.613 | OCC1=CC2CC1C2O | OCC1=CC2CC1C2O | true | CCC1CC2CC1C2C | C1=CC2CC1C2 | 126.155 | 32.7726 | -0.0843 | 2 | 2 |
21,161 | 3.45708 | 1.86373 | 1.23067 | 4.438 | 63.62 | -0.2082 | -0.0083 | 0.1999 | 934.1209 | 0.106302 | -412.012624 | -412.004108 | -412.003163 | -412.046665 | 28.892 | CNC1=C(N)N=NO1 | CNc1onnc1N | false | CCC1CCCC1C | c1conn1 | 114.108 | 28.2571 | -0.3065 | 5 | 2 |
2,261 | 3.57308 | 2.75634 | 2.11342 | 1.316 | 64.22 | -0.2446 | 0.0773 | 0.3219 | 705.5529 | 0.148163 | -309.691634 | -309.684511 | -309.683567 | -309.722219 | 27.28 | CC12CC1CC2O | CC12CC1CC2O | true | CC1CC2CC12C | C1CC2CC12 | 98.145 | 26.8378 | 0.7772 | 1 | 1 |
14,493 | 3.56512 | 2.06563 | 1.54497 | 3.7228 | 69.2 | -0.256 | 0.0198 | 0.2758 | 834.9118 | 0.13168 | -342.725609 | -342.718537 | -342.717592 | -342.756637 | 27.174 | CC1(C#N)C2CC1N2 | CC1(C#N)C2CC1N2 | true | CCC1(C)C2CC1C2 | C1C2CC1N2 | 108.144 | 29.0487 | 0.26038 | 2 | 1 |
68,660 | 4.40968 | 0.88619 | 0.85834 | 2.4101 | 76.86 | -0.249 | -0.0234 | 0.2256 | 1,372.4806 | 0.157675 | -422.988231 | -422.979473 | -422.978529 | -423.022497 | 32.898 | OC12CC(CC=O)(C1)C2 | O=CCC12CC(O)(C1)C2 | false | CCCC12CC(C)(C1)C2 | C1C2CC1C2 | 126.155 | 31.9148 | 0.4904 | 2 | 1 |
41,172 | 3.14055 | 1.90555 | 1.58295 | 1.5228 | 78.52 | -0.2359 | 0.0113 | 0.2472 | 908.3767 | 0.162384 | -385.870674 | -385.864253 | -385.863309 | -385.900943 | 28.04 | C1CC23OC(CC12)C=C3 | C1=CC23CCC2CC1O3 | false | C1CC23CCC2CC1C3 | C1=CC23CCC2CC1O3 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
106,350 | 4.80337 | 0.95634 | 0.92221 | 1.2176 | 70.1 | -0.2584 | -0.0453 | 0.2131 | 1,271.6199 | 0.13343 | -458.894759 | -458.886042 | -458.885098 | -458.928941 | 31.73 | OCC12CC(C1)(O2)C=O | O=CC12CC(CO)(C1)O2 | false | CCC12CC(CC)(C1)C2 | C1C2CC1O2 | 128.127 | 28.9308 | -0.5208 | 3 | 1 |
118,810 | 2.51893 | 1.05431 | 0.84382 | 1.9629 | 79.54 | -0.2438 | 0.0481 | 0.2919 | 1,414.9445 | 0.155705 | -422.963657 | -422.953584 | -422.95264 | -422.998873 | 36.784 | COCC1(O)CC1C#C | C#CC1CC1(O)COC | false | CCCC1(C)CC1CC | C1CC1 | 126.155 | 33.7658 | 0.017 | 2 | 1 |
38,095 | 3.32897 | 1.90898 | 1.39381 | 0.9221 | 73.88 | -0.2305 | -0.0063 | 0.2243 | 899.5573 | 0.128042 | -396.93081 | -396.924493 | -396.923548 | -396.961359 | 25.612 | C1C2N=CN3C=NCC123 | C1=NCC23CC2N=CN13 | false | C1CC2CCC3CC23C1 | C1=NCC23CC2N=CN13 | 121.143 | 34.826 | -0.1167 | 3 | 0 |
129,588 | 2.08566 | 1.87536 | 0.98902 | 3.2788 | 74.03 | -0.2031 | 0.0195 | 0.2226 | 1,106.477 | 0.101308 | -432.859082 | -432.850535 | -432.849591 | -432.891811 | 32.18 | NC1=C(C#C)C(O)=NN1 | C#Cc1c(O)n[nH]c1N | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 123.115 | 32.5999 | -0.3212 | 3 | 3 |
5,711 | 4.95607 | 2.02513 | 1.46413 | 1.4358 | 63.27 | -0.217 | 0.0138 | 0.2308 | 800.1599 | 0.109712 | -382.550085 | -382.544008 | -382.543064 | -382.580479 | 22.819 | C1OCC2=C1OC=C2 | c1cc2c(o1)COC2 | false | C1CC2CCCC2C1 | c1cc2c(o1)COC2 | 110.112 | 27.201 | 1.3098 | 2 | 0 |
99,009 | 5.26126 | 0.73638 | 0.65339 | 3.9659 | 67.98 | -0.2462 | -0.0112 | 0.2351 | 1,677.4095 | 0.134545 | -492.339392 | -492.328925 | -492.327981 | -492.376921 | 34.453 | COC(=O)NC(=O)CN | COC(=O)NC(=O)CN | true | CCC(C)CC(C)CC | 132.119 | 29.6021 | -1.1723 | 4 | 2 | |
28,021 | 6.02386 | 0.88428 | 0.77847 | 0.9807 | 76.61 | -0.2331 | 0.0085 | 0.2417 | 1,421.1213 | 0.123035 | -400.759179 | -400.750439 | -400.749495 | -400.793365 | 31.364 | CC1=NC(CC#C)=CO1 | C#CCc1coc(C)n1 | false | CCCC1CCC(C)C1 | c1cocn1 | 121.139 | 33.777 | 1.15872 | 2 | 0 |
52,775 | 2.50946 | 1.22935 | 0.9508 | 1.8609 | 88.79 | -0.219 | 0.0436 | 0.2626 | 1,332.1535 | 0.169513 | -365.949046 | -365.939449 | -365.938505 | -365.984613 | 34.943 | CC#CC1(C)C2CCN12 | CC#CC1(C)C2CCN21 | false | CCCC1(C)C2CCC21 | C1CN2CC12 | 121.183 | 36.966 | 0.8563 | 1 | 0 |
45,430 | 2.49734 | 1.65439 | 1.61847 | 2.3194 | 73.52 | -0.2372 | -0.0155 | 0.2217 | 962.2901 | 0.162237 | -423.065178 | -423.057847 | -423.056903 | -423.097216 | 29.026 | O=C1CC2CCC1CO2 | O=C1CC2CCC1CO2 | true | CC1CC2CCC1CC2 | O=C1CC2CCC1CO2 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
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 |
116,802 | 4.60072 | 0.55495 | 0.51952 | 2.6232 | 91.6 | -0.2426 | 0.0301 | 0.2726 | 2,250.8991 | 0.21437 | -405.555722 | -405.544177 | -405.543233 | -405.594258 | 40.542 | CCN=COCC(C)C | CCN=COCC(C)C | true | CCCCCCC(C)C | 129.203 | 39.823 | 1.7072 | 2 | 0 | |
39,062 | 2.54141 | 1.91466 | 1.28934 | 2.0711 | 80 | -0.2391 | 0.0157 | 0.2548 | 1,011.0952 | 0.161417 | -385.866061 | -385.858806 | -385.857861 | -385.897741 | 29.186 | C1C2CC=CC3OCC123 | C1=CC2OCC23CC3C1 | false | C1CC2CCC23CC3C1 | C1=CC2OCC23CC3C1 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
43,364 | 2.49178 | 1.8227 | 1.20446 | 3.4225 | 79.91 | -0.2289 | -0.0678 | 0.1611 | 1,013.8877 | 0.126886 | -400.748331 | -400.741222 | -400.740277 | -400.780029 | 27.814 | O=C1C=CC=CC2NC12 | O=C1C=CC=CC2NC12 | true | CC1CCCCC2CC12 | O=C1C=CC=CC2NC12 | 121.139 | 33.9987 | 0.0219 | 2 | 1 |
99,694 | 2.13955 | 1.02071 | 0.78869 | 5.129 | 78.06 | -0.2438 | 0.0102 | 0.254 | 1,517.9521 | 0.14553 | -439.085864 | -439.075377 | -439.074432 | -439.123817 | 35.426 | C[NH2+]C(C#CC)C([O-])=O | CC#CC([NH2+]C)C(=O)[O-] | false | CCCC(CC)C(C)C | 127.143 | 30.0944 | -2.6786 | 2 | 1 | |
90,515 | 3.09689 | 1.09416 | 1.00682 | 4.8585 | 75.79 | -0.2694 | 0.0423 | 0.3117 | 1,228.4237 | 0.148237 | -401.929565 | -401.921185 | -401.920241 | -401.963039 | 31.686 | OC1CC2C(CC#N)C12 | N#CCC1C2CC(O)C12 | false | CCCC1C2CC(C)C12 | C1CC2CC12 | 123.155 | 31.3238 | 0.52688 | 2 | 1 |
81,084 | 1.94438 | 1.83043 | 1.16332 | 3.2187 | 72.39 | -0.2543 | -0.0456 | 0.2087 | 1,075.4397 | 0.122838 | -437.835377 | -437.827069 | -437.826124 | -437.86853 | 30.33 | CC1C2NC1(C=O)C2=O | CC1C2NC1(C=O)C2=O | true | CCC12CC(C1C)C2C | O=C1C2CC1N2 | 125.127 | 29.8897 | -0.8853 | 3 | 1 |
21,599 | 3.5928 | 2.36968 | 1.42885 | 7.0766 | 62.54 | -0.218 | -0.0485 | 0.1696 | 782.7127 | 0.085838 | -410.834612 | -410.828123 | -410.827179 | -410.865065 | 24.746 | NC1=CNN=NC1=O | Nc1c[nH]nnc1=O | false | CC1CCCCC1C | O=c1cc[nH]nn1 | 112.092 | 27.0651 | -1.2529 | 4 | 2 |
97,331 | 4.39567 | 0.73317 | 0.65419 | 1.8029 | 74.79 | -0.2727 | -0.03 | 0.2427 | 1,718.3436 | 0.144011 | -476.253593 | -476.243226 | -476.242282 | -476.289925 | 35.652 | CN=COC(=O)C(C)O | CN=COC(=O)C(C)O | true | CCCCC(C)C(C)C | 131.131 | 32.1888 | -0.4315 | 4 | 1 | |
68,542 | 2.15387 | 1.9028 | 1.62549 | 1.6597 | 75.11 | -0.2236 | 0.0159 | 0.2395 | 962.051 | 0.157702 | -422.988083 | -422.979541 | -422.978596 | -423.020247 | 34.47 | CC1(O)C2CC1(O)C=C2 | CC1(O)C2C=CC1(O)C2 | false | CC12CCC(C1)C2(C)C | C1=CC2CC1C2 | 126.155 | 32.8206 | 0.0582 | 2 | 2 |
81,906 | 2.32058 | 1.94172 | 1.15576 | 5.9528 | 71.07 | -0.2363 | -0.0632 | 0.1731 | 1,032.1485 | 0.124737 | -437.921522 | -437.913575 | -437.912631 | -437.954151 | 29.403 | CN1C2CC2C(=O)C1=O | CN1C(=O)C(=O)C2CC21 | false | CC1C(C)C2CC2C1C | O=C1NC2CC2C1=O | 125.127 | 29.672 | -0.584 | 2 | 0 |
10,205 | 3.13846 | 1.05925 | 0.84111 | 1.4818 | 72.31 | -0.2478 | -0.0213 | 0.2266 | 1,381.4163 | 0.173984 | -386.149787 | -386.13955 | -386.138606 | -386.18606 | 34.888 | CCC(CCO)C=O | CCC(C=O)CCO | false | CCCC(CC)CC | 116.16 | 31.5478 | 0.5939 | 2 | 1 | |
17,133 | 6.20314 | 1.09827 | 1.01195 | 1.5415 | 76.02 | -0.2386 | 0.0924 | 0.331 | 1,223.4195 | 0.176885 | -348.981236 | -348.972956 | -348.972012 | -349.014621 | 30.856 | CC1CC(O1)C1CC1 | CC1CC(C2CC2)O1 | false | CC1CC(C2CC2)C1 | C1CC(C2CC2)O1 | 112.172 | 31.676 | 1.5738 | 1 | 0 |
65,245 | 2.72605 | 1.44379 | 1.11333 | 3.565 | 67.35 | -0.2544 | 0.0065 | 0.2609 | 1,093.9447 | 0.13457 | -458.965066 | -458.956431 | -458.955487 | -458.998876 | 31.594 | OC1(CC1)C1COC1=O | O=C1OCC1C1(O)CC1 | false | CC1CCC1C1(C)CC1 | O=C1OCC1C1CC1 | 128.127 | 28.6328 | -0.3157 | 3 | 1 |
72,873 | 2.95279 | 1.43467 | 1.15277 | 3.4417 | 73.01 | -0.232 | -0.0297 | 0.2023 | 1,092.4163 | 0.146133 | -439.04469 | -439.036197 | -439.035253 | -439.078021 | 31.573 | CC12CNC1C(O2)C=O | CC12CNC1C(C=O)O2 | false | CCC1CC2(C)CCC12 | C1OC2CNC12 | 127.143 | 31.1327 | -0.6854 | 3 | 1 |
51,921 | 3.85718 | 0.63276 | 0.57421 | 2.3215 | 81.81 | -0.2474 | 0.0088 | 0.2562 | 1,890.9875 | 0.135296 | -417.93584 | -417.926321 | -417.925377 | -417.97271 | 32.337 | N=COCC#CC1CN1 | N=COCC#CC1CN1 | true | CCCCCCC1CC1 | C1CN1 | 124.143 | 34.3024 | -0.41473 | 3 | 2 |
122,640 | 3.82626 | 0.74617 | 0.66431 | 2.7 | 76.68 | -0.2431 | 0.0578 | 0.301 | 1,745.3883 | 0.179983 | -461.325895 | -461.315474 | -461.31453 | -461.362982 | 36.012 | CCOCC1OCC1O | CCOCC1OCC1O | true | CCCCC1CCC1C | C1COC1 | 132.159 | 32.2398 | -0.2174 | 3 | 1 |
69,454 | 3.73037 | 1.10008 | 0.99511 | 4.242 | 81.49 | -0.2238 | 0.0336 | 0.2574 | 1,257.1947 | 0.171932 | -403.177546 | -403.169005 | -403.168061 | -403.210883 | 32.569 | CC12CC1N(CC2)C=O | CC12CCN(C=O)C1C2 | false | CCC1CCC2(C)CC12 | C1CC2CC2N1 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
31,150 | 2.13861 | 1.67819 | 0.95719 | 1.0968 | 75.76 | -0.1758 | 0.038 | 0.2137 | 1,214.8027 | 0.146474 | -439.101161 | -439.091524 | -439.090579 | -439.135934 | 34.646 | CNC1=C(O)OC=C1C | CNc1c(C)coc1O | false | CCC1C(C)CCC1C | c1ccoc1 | 127.143 | 34.6565 | 1.33532 | 3 | 2 |
12,354 | 3.08151 | 2.13819 | 1.57893 | 1.4921 | 64.42 | -0.2495 | 0.0172 | 0.2668 | 851.8306 | 0.142913 | -401.014187 | -401.006409 | -401.005464 | -401.046202 | 28.894 | CC1OC=NCC1O | CC1OC=NCC1O | true | CC1CCCCC1C | C1=NCCCO1 | 115.132 | 29.9128 | -0.2057 | 3 | 1 |
66,194 | 2.25793 | 1.55633 | 1.41728 | 0.9957 | 81.72 | -0.2439 | 0.0234 | 0.2673 | 1,064.0728 | 0.158012 | -385.863674 | -385.854944 | -385.853999 | -385.89646 | 34.103 | CC1(CC=CCO1)C#C | C#CC1(C)CC=CCO1 | false | CCC1(C)CCCCC1 | C1=CCOCC1 | 122.167 | 36.947 | 1.3548 | 1 | 0 |
133,098 | 2.79004 | 1.38397 | 0.93041 | 3.3788 | 66.42 | -0.2613 | -0.0496 | 0.2117 | 1,149.1929 | 0.101507 | -478.027069 | -478.019559 | -478.018615 | -478.059951 | 27.306 | OCC1=NC=CC(F)=N1 | OCc1nccc(F)n1 | false | CCC1CCCC(C)C1 | c1cncnc1 | 128.106 | 27.9128 | 0.108 | 3 | 1 |
77,913 | 2.12524 | 1.40268 | 1.38097 | 3.1955 | 83.5 | -0.2287 | 0.0173 | 0.246 | 1,145.7115 | 0.180563 | -387.06054 | -387.050663 | -387.049719 | -387.095318 | 36.125 | CC1C2C(C)C1(C)C2=O | CC1C2C(=O)C1(C)C2C | false | CC1C2C(C)C1(C)C2C | O=C1C2CC1C2 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
130,144 | 5.87468 | 0.9023 | 0.78741 | 2.0288 | 77.5 | -0.1996 | 0.0335 | 0.233 | 1,386.6409 | 0.125127 | -396.917268 | -396.908584 | -396.90764 | -396.951584 | 32.247 | NC1=NNC(CC#C)=C1 | C#CCc1cc(N)n[nH]1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 121.143 | 35.5371 | 0.1676 | 2 | 2 |
118,486 | 2.12729 | 1.09195 | 0.79994 | 1.4037 | 82.82 | -0.2499 | 0.0823 | 0.3323 | 1,537.1725 | 0.203634 | -425.393633 | -425.382901 | -425.381957 | -425.430315 | 37.896 | CCC(COC)C1CO1 | CCC(COC)C1CO1 | true | CCCC(CC)C1CC1 | C1CO1 | 130.187 | 35.397 | 1.0578 | 2 | 0 |
54,323 | 2.22457 | 1.52512 | 1.11859 | 4.1374 | 73.22 | -0.2411 | -0.0159 | 0.2252 | 1,133.6375 | 0.145608 | -439.120003 | -439.110617 | -439.109673 | -439.154643 | 34.06 | CC(=O)C1(CC1)NC=O | CC(=O)C1(NC=O)CC1 | false | CCCC1(C(C)C)CC1 | C1CC1 | 127.143 | 31.8457 | -0.146 | 2 | 1 |
50,808 | 4.6611 | 0.90886 | 0.76056 | 3.1777 | 66.68 | -0.2789 | -0.1114 | 0.1675 | 1,371.9058 | 0.074028 | -472.609845 | -472.600883 | -472.599939 | -472.645103 | 29.896 | N=COC(=O)C(=O)C#C | C#CC(=O)C(=O)OC=N | false | CCCC(C)C(C)CC | 125.083 | 28.7157 | -0.66103 | 4 | 1 | |
101,802 | 4.667 | 0.5965 | 0.57903 | 3.4422 | 72.44 | -0.2501 | 0.0296 | 0.2797 | 1,910.0092 | 0.169085 | -477.453284 | -477.442499 | -477.441555 | -477.490561 | 38.12 | NC(=O)CCC(O)CO | NC(=O)CCC(O)CO | true | CCC(C)CCC(C)C | 133.147 | 31.521 | -1.3949 | 3 | 3 | |
37,890 | 3.08181 | 2.09081 | 1.68941 | 1.553 | 78.05 | -0.2377 | 0.0993 | 0.337 | 864.2201 | 0.163516 | -385.837232 | -385.831297 | -385.830353 | -385.8671 | 26.231 | C1C2C3CC4OCC13C24 | C1C2OCC34CC(C13)C24 | false | C1CC23CC4C2CC1C43 | C1C2OCC34CC(C13)C24 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
1,414 | 4.59496 | 1.69524 | 1.42772 | 3.6016 | 56.08 | -0.2751 | 0.001 | 0.2762 | 836.805 | 0.101215 | -340.674935 | -340.667314 | -340.66637 | -340.707538 | 25.702 | CC(NC=O)C#N | CC(C#N)NC=O | false | CCCC(C)CC | 98.105 | 24.2747 | -0.35552 | 2 | 1 | |
35,937 | 2.23481 | 1.46964 | 1.23969 | 3.9873 | 83.3 | -0.2501 | 0.0069 | 0.257 | 1,130.1441 | 0.173502 | -366.045178 | -366.036793 | -366.035849 | -366.078277 | 32.126 | N#CC1CCCC=CC1 | N#CC1CC=CCCC1 | false | CCC1CCCCCC1 | C1=CCCCCC1 | 121.183 | 36.711 | 2.25638 | 1 | 0 |
90,394 | 2.18596 | 1.56926 | 1.30839 | 3.9425 | 69.63 | -0.2559 | 0.0226 | 0.2785 | 1,040.2761 | 0.122635 | -437.849685 | -437.841177 | -437.840233 | -437.882551 | 31.714 | CC1OC2C(C#N)C12O | CC1OC2C(C#N)C12O | true | CCC1C2CC(C)C12C | C1OC2CC12 | 125.127 | 28.3878 | -0.34182 | 3 | 1 |
93,340 | 2.2451 | 1.71383 | 1.01917 | 6.8833 | 70.72 | -0.2461 | -0.0093 | 0.2368 | 1,135.3539 | 0.136946 | -455.216641 | -455.208065 | -455.207121 | -455.250326 | 30.937 | CC1CNC(=O)N1C=O | CC1CNC(=O)N1C=O | true | CCC1C(C)CCC1C | O=C1NCCN1 | 128.131 | 30.7637 | -0.4435 | 2 | 1 |
85,341 | 1.82544 | 1.72618 | 0.91834 | 4.1268 | 85.02 | -0.219 | -0.0439 | 0.1751 | 1,291.6171 | 0.170445 | -403.178154 | -403.169111 | -403.168167 | -403.211754 | 33.849 | CN1CC(=O)C=C(C)C1 | CC1=CC(=O)CN(C)C1 | false | CC1CC(C)CC(C)C1 | O=C1C=CCNC1 | 125.171 | 36.261 | 0.4472 | 2 | 0 |
52,027 | 2.38959 | 0.85297 | 0.65756 | 1.8125 | 71.03 | -0.2636 | -0.061 | 0.2026 | 1,600.8972 | 0.120811 | -437.912202 | -437.902371 | -437.901427 | -437.948943 | 32.485 | O=CCCC(C=O)C#N | N#CC(C=O)CCC=O | false | CCCCC(CC)CC | 125.127 | 30.465 | 0.30418 | 3 | 0 | |
32,592 | 2.62515 | 1.22561 | 0.90312 | 1.7583 | 88.12 | -0.1663 | 0.0531 | 0.2194 | 1,358.68 | 0.182705 | -383.309798 | -383.299793 | -383.298849 | -383.344798 | 36.958 | CCN1C=C(N)C=C1C | CCn1cc(N)cc1C | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 124.187 | 39.2554 | 1.39862 | 2 | 1 |
108,813 | 3.25478 | 1.04585 | 0.83083 | 1.7444 | 70.85 | -0.253 | -0.0309 | 0.2221 | 1,336.4168 | 0.134504 | -458.980222 | -458.971339 | -458.970395 | -459.01423 | 32.581 | OCC1=CC(O)C(=O)C1 | O=C1CC(CO)=CC1O | false | CCC1CC(C)C(C)C1 | O=C1CC=CC1 | 128.127 | 30.7996 | -0.7612 | 3 | 2 |
1,309 | 3.5428 | 2.65711 | 2.21803 | 2.5062 | 54.09 | -0.2424 | 0.026 | 0.2684 | 663.4271 | 0.112415 | -361.733362 | -361.725984 | -361.72504 | -361.764477 | 26.451 | CC1(O)CNC1=O | CC1(O)CNC1=O | true | CC1CCC1(C)C | O=C1CCN1 | 101.105 | 23.6335 | -1.1328 | 2 | 2 |
78,511 | 2.34493 | 1.74314 | 1.16065 | 1.6872 | 83.25 | -0.248 | 0.0649 | 0.3129 | 1,127.0184 | 0.180986 | -387.025974 | -387.016989 | -387.016045 | -387.058944 | 35.122 | CC12CC3(C)C1C(O)C23 | CC12CC3(C)C1C(O)C23 | true | CC1C2C3(C)CC2(C)C13 | C1C2C3CC2C13 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
25,654 | 5.54904 | 0.75236 | 0.66646 | 1.9906 | 95.21 | -0.171 | 0.0168 | 0.1877 | 1,669.0767 | 0.136483 | -380.889421 | -380.879976 | -380.879031 | -380.925496 | 33.643 | CC#CC1=CC=C(N)N1 | CC#Cc1ccc(N)[nH]1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 120.155 | 37.7571 | 0.9683 | 1 | 2 |
131,155 | 3.02403 | 1.37099 | 0.99474 | 2.7591 | 73.88 | -0.2113 | 0.0401 | 0.2515 | 1,162.6486 | 0.138065 | -418.011326 | -418.003342 | -418.002398 | -418.044205 | 30.376 | OC1=C(C=NN1)C1CC1 | Oc1[nH]ncc1C1CC1 | false | CC1CCCC1C1CC1 | c1n[nH]cc1C1CC1 | 124.143 | 32.2275 | 0.9927 | 2 | 2 |
24,343 | 3.88265 | 1.59056 | 1.13834 | 2.0908 | 70.03 | -0.2173 | -0.0086 | 0.2087 | 977.2646 | 0.10424 | -436.71738 | -436.710918 | -436.709974 | -436.748895 | 24.617 | C1OC=NC2=COC=C12 | C1=Nc2cocc2CO1 | false | C1CCC2CCCC2C1 | C1=Nc2cocc2CO1 | 123.111 | 31.649 | 1.4696 | 3 | 0 |
92,214 | 2.97907 | 1.63685 | 1.50069 | 1.8378 | 79.59 | -0.2353 | 0.0813 | 0.3165 | 993.5198 | 0.186261 | -387.082787 | -387.075794 | -387.07485 | -387.11379 | 29.635 | CC1CC2CC3OC2C13 | CC1CC2CC3OC2C13 | true | CC1CC2CC3CC2C13 | C1CC2C3CC1C2O3 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
55,838 | 4.9794 | 0.81825 | 0.76097 | 2.9503 | 70.07 | -0.2492 | -0.0279 | 0.2213 | 1,474.7705 | 0.132655 | -459.009587 | -459.00031 | -458.999365 | -459.045458 | 32.383 | CC(=O)OC1CC(=O)C1 | CC(=O)OC1CC(=O)C1 | true | CC(C)CC1CC(C)C1 | O=C1CCC1 | 128.127 | 29.795 | 0.281 | 3 | 0 |
34,182 | 4.49002 | 1.48593 | 1.32638 | 5.323 | 72.35 | -0.2525 | 0.0109 | 0.2634 | 933.9119 | 0.114891 | -379.623828 | -379.617573 | -379.616629 | -379.654346 | 25.482 | N#CC12CC3C4C3N1C24 | N#CC12CC3C4C3N1C42 | false | CCC12CC3C4C3C1C42 | C1C2C3C2N2C1C32 | 118.139 | 29.356 | -0.03512 | 2 | 0 |
100,739 | 2.09828 | 1.25429 | 1.13454 | 4.0652 | 71.03 | -0.2481 | 0.0169 | 0.265 | 1,228.5111 | 0.16955 | -477.449707 | -477.439469 | -477.438524 | -477.485202 | 36.769 | COC(C)C([NH3+])C([O-])=O | COC(C)C([NH3+])C(=O)[O-] | false | CCC(C)C(C)C(C)C | 133.147 | 28.1541 | -2.6183 | 3 | 1 | |
129,995 | 5.17607 | 1.28741 | 1.03782 | 6.9833 | 71.72 | -0.2052 | -0.0196 | 0.1856 | 1,063.2728 | 0.1035 | -432.871752 | -432.864808 | -432.863864 | -432.902925 | 26.805 | NC1=NC2=C(C1)C=NO2 | NC1=Nc2oncc2C1 | false | CC1CC2CCCC2C1 | C1=Nc2oncc2C1 | 123.115 | 31.4894 | 0.2194 | 4 | 1 |
43,258 | 2.38694 | 2.04272 | 1.18687 | 2.8696 | 66.73 | -0.2517 | -0.1046 | 0.1471 | 958.6491 | 0.088795 | -456.578745 | -456.571523 | -456.570579 | -456.610695 | 26.542 | O=C1C=CC(=O)C11CO1 | O=C1C=CC(=O)C12CO2 | false | CC1CCC(C)C12CC2 | O=C1C=CC(=O)C12CO2 | 124.095 | 27.837 | -0.5366 | 3 | 0 |
99,761 | 1.80098 | 1.22335 | 0.88107 | 1.4278 | 92.23 | -0.2593 | 0.0727 | 0.332 | 1,514.0846 | 0.249648 | -390.694306 | -390.68226 | -390.681316 | -390.732031 | 44.465 | CC(C)C(CO)C(C)C | CC(C)C(CO)C(C)C | true | CCC(C(C)C)C(C)C | 130.231 | 40.2518 | 1.9069 | 1 | 1 | |
83,920 | 2.65113 | 1.55175 | 1.25882 | 1.7888 | 68 | -0.2428 | 0.0137 | 0.2565 | 1,011.4017 | 0.110985 | -457.686544 | -457.678583 | -457.677638 | -457.718905 | 30.234 | OC1C2OCOC12C#C | C#CC12OCOC1C2O | false | CCC12CCCC1C2C | C1OC2CC2O1 | 126.111 | 28.3958 | -0.8942 | 3 | 1 |
82,929 | 2.12522 | 1.76992 | 1.4845 | 1.4276 | 81.31 | -0.2306 | 0.0732 | 0.3039 | 1,044.1163 | 0.183455 | -387.065821 | -387.057509 | -387.056565 | -387.097972 | 33.648 | CC12C(O)C1CC1CC21 | CC12C(O)C1CC1CC12 | false | CC1C2CC3CC3C12C | C1C2CC2C2CC12 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
12,253 | 3.26316 | 1.59114 | 1.20579 | 0.8096 | 62.1 | -0.2518 | 0.0123 | 0.2641 | 992.5193 | 0.13103 | -417.040832 | -417.032587 | -417.031643 | -417.073828 | 29.712 | NC1C(CO)OC1=N | N=C1OC(CO)C1N | false | CCC1CC(C)C1C | N=C1CCO1 | 116.12 | 27.6609 | -1.31793 | 4 | 3 |
37,857 | 2.75469 | 2.64904 | 2.03895 | 1.5642 | 60.94 | -0.2364 | 0.0274 | 0.2638 | 729.8 | 0.11636 | -457.708038 | -457.703085 | -457.70214 | -457.737168 | 22.111 | O1C2C3OC4C1C2OC34 | O1C2C3OC4C1C2OC34 | true | C1C2C3CC4C1C2CC34 | O1C2C3OC4C1C2OC34 | 126.111 | 25.983 | -0.6978 | 3 | 0 |
4,624 | 5.84197 | 1.64557 | 1.29698 | 8.5351 | 62.76 | -0.2454 | -0.0456 | 0.1998 | 879.717 | 0.097206 | -394.828725 | -394.821737 | -394.820793 | -394.861227 | 24.079 | CN1C=NC(=O)N=C1 | Cn1cnc(=O)nc1 | false | CC1CCC(C)CC1 | O=c1nc[nH]cn1 | 111.104 | 27.273 | -0.8247 | 4 | 0 |
44,688 | 3.35745 | 1.53424 | 1.17112 | 5.0744 | 66.45 | -0.2618 | -0.0193 | 0.2425 | 1,006.9673 | 0.113922 | -457.778849 | -457.771857 | -457.770913 | -457.810664 | 26.393 | O=C1OC2C=CCOC12 | O=C1OC2C=CCOC12 | true | CC1CC2CCCCC12 | O=C1OC2C=CCOC12 | 126.111 | 28.76 | -0.1332 | 3 | 0 |
44,697 | 3.41917 | 1.42265 | 1.196 | 3.582 | 63.44 | -0.2541 | -0.0611 | 0.193 | 1,004.7087 | 0.101004 | -473.83883 | -473.831729 | -473.830785 | -473.871341 | 26.426 | N=C1OC2CC(=O)C2O1 | N=C1OC2CC(=O)C2O1 | true | CC1CC2CC(C)C2C1 | N=C1OC2CC(=O)C2O1 | 127.099 | 27.0967 | -0.32203 | 4 | 1 |
132,537 | 3.07248 | 1.38548 | 0.96628 | 1.6048 | 75.71 | -0.2523 | -0.0476 | 0.2048 | 1,172.5921 | 0.123451 | -442.104238 | -442.095872 | -442.094928 | -442.137682 | 30.195 | CC1=CN=C(F)C(C)=N1 | Cc1cnc(F)c(C)n1 | false | CC1CCC(C)C(C)C1 | c1cnccn1 | 126.134 | 31.464 | 1.23254 | 2 | 0 |
95,850 | 2.41462 | 1.43698 | 1.14831 | 1.9073 | 76.59 | -0.2595 | 0.0364 | 0.2959 | 1,152.3957 | 0.158756 | -422.996341 | -422.987689 | -422.986745 | -423.029336 | 33.344 | CC1CCOC(O1)C#C | C#CC1OCCC(C)O1 | false | CCC1CCCC(C)C1 | C1COCOC1 | 126.155 | 33.737 | 0.7711 | 2 | 0 |
85,021 | 2.39986 | 1.67535 | 1.04578 | 2.1128 | 70.33 | -0.2602 | -0.0056 | 0.2546 | 1,125.1993 | 0.1363 | -455.244731 | -455.235604 | -455.23466 | -455.279266 | 32.154 | CC1NC(=O)N(C)C1=O | CC1NC(=O)N(C)C1=O | true | CC1CC(C)C(C)C1C | O=C1CNC(=O)N1 | 128.131 | 30.7637 | -0.4435 | 2 | 1 |
8,922 | 3.44854 | 1.31506 | 1.02148 | 1.0641 | 77.61 | -0.251 | 0.056 | 0.307 | 1,191.1236 | 0.173348 | -348.968593 | -348.958457 | -348.957513 | -349.003509 | 36.273 | COC(C)C(C)C#C | C#CC(C)C(C)OC | false | CCC(C)C(C)CC | 112.172 | 34.468 | 1.2906 | 1 | 0 | |
122,208 | 3.25037 | 0.70486 | 0.64145 | 1.5843 | 82.13 | -0.2596 | 0.0794 | 0.339 | 1,831.4142 | 0.203688 | -425.407466 | -425.396677 | -425.395733 | -425.444452 | 38.737 | CCC1(CCCO)CO1 | CCC1(CCCO)CO1 | true | CCCCC1(CC)CC1 | C1CO1 | 130.187 | 35.2938 | 0.9379 | 2 | 1 |
37,010 | 3.40191 | 1.10351 | 1.09316 | 1.8809 | 75.62 | -0.2476 | 0.0512 | 0.2988 | 1,196.0833 | 0.158878 | -422.954062 | -422.945827 | -422.944882 | -422.98752 | 30.488 | C1C2(COC2)C11COC1 | C1OCC12CC21COC1 | false | C1CC2(C1)CC21CCC1 | C1OCC12CC21COC1 | 126.155 | 31.121 | 0.4233 | 2 | 0 |
59,909 | 2.413 | 1.08132 | 0.84106 | 3.0682 | 79.39 | -0.2412 | 0.0001 | 0.2413 | 1,437.8718 | 0.17073 | -436.527747 | -436.517571 | -436.516627 | -436.563789 | 36.577 | CC(C)NC(=O)NC=N | CC(C)NC(=O)NC=N | true | CCCC(C)CC(C)C | 129.163 | 35.5871 | 0.30107 | 2 | 3 | |
33,653 | 3.03955 | 1.53163 | 1.51629 | 0.3865 | 75.7 | -0.2206 | 0.0114 | 0.232 | 949.265 | 0.124639 | -400.636383 | -400.629434 | -400.62849 | -400.667538 | 28.055 | C#CC12C3CN1CC2O3 | C#CC12C3CN1CC2O3 | true | CCC12C3CC1CC2C3 | C1C2OC3CN1C23 | 121.139 | 31.798 | -0.545 | 2 | 0 |
30,317 | 3.06815 | 1.57598 | 1.1076 | 2.6251 | 78.95 | -0.1987 | 0.0413 | 0.2401 | 1,090.0461 | 0.150031 | -401.980282 | -401.972508 | -401.971564 | -402.012643 | 30.004 | CC1OCC2=C1NC=C2 | CC1OCc2cc[nH]c21 | false | CC1CCC2CCCC12 | c1cc2c([nH]1)COC2 | 123.155 | 33.9967 | 1.6059 | 1 | 1 |
55,993 | 3.55829 | 0.92711 | 0.84093 | 4.6133 | 63.24 | -0.2649 | -0.0026 | 0.2624 | 1,345.1419 | 0.112992 | -491.139742 | -491.131114 | -491.13017 | -491.174285 | 30.699 | NC(=O)NC1COC1=O | NC(=O)NC1COC1=O | true | CC(C)CC1CCC1C | O=C1CCO1 | 130.103 | 27.4661 | -1.4199 | 3 | 2 |
66,106 | 2.65105 | 1.51697 | 1.34685 | 1.8224 | 71.82 | -0.247 | 0.0205 | 0.2674 | 1,016.3506 | 0.136387 | -418.000511 | -417.99241 | -417.991466 | -418.03297 | 30.851 | CC1(NCC2OC12)C#N | CC1(C#N)NCC2OC21 | false | CCC1(C)CCC2CC21 | C1NCC2OC12 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
124,046 | 3.88348 | 1.75697 | 1.23131 | 3.7782 | 69.31 | -0.2308 | -0.0309 | 0.1999 | 930.2579 | 0.104929 | -432.89127 | -432.884959 | -432.884015 | -432.922166 | 24.174 | C1OC2=NC=NN2C=C1 | C1=Cn2ncnc2OC1 | false | C1CCC2CCCC2C1 | C1=Cn2ncnc2OC1 | 123.115 | 30.847 | 0.1412 | 4 | 0 |
27,003 | 3.23437 | 1.29498 | 0.96499 | 2.6166 | 72.1 | -0.2031 | 0.0094 | 0.2125 | 1,152.4392 | 0.113723 | -416.844523 | -416.83634 | -416.835396 | -416.877829 | 30.048 | NC1=C(CC#N)OC=C1 | N#CCc1occc1N | false | CCCC1CCCC1C | c1ccoc1 | 122.127 | 32.4374 | 0.92788 | 3 | 1 |
19,598 | 4.37808 | 1.98049 | 1.84839 | 1.8507 | 62.5 | -0.2537 | 0.0808 | 0.3345 | 763.0372 | 0.132702 | -383.67727 | -383.671399 | -383.670454 | -383.706834 | 24.932 | OC1C2OC1C1CC21 | OC1C2OC1C1CC12 | false | CC1C2CC1C1CC21 | C1C2OC1C1CC21 | 112.128 | 26.2648 | -0.2356 | 2 | 1 |
9,500 | 3.04988 | 1.70872 | 1.51536 | 1.0653 | 67.09 | -0.2477 | 0.0241 | 0.2718 | 907.2232 | 0.128352 | -383.689716 | -383.681419 | -383.680475 | -383.722096 | 31.384 | OC1CCC1(O)C#C | C#CC1(O)CCC1O | false | CCC1(C)CCC1C | C1CCC1 | 112.128 | 29.0236 | -0.4946 | 2 | 2 |
115,708 | 2.5803 | 1.11341 | 0.84792 | 3.6539 | 74.46 | -0.2449 | 0.0561 | 0.3011 | 1,392.5689 | 0.181149 | -461.334561 | -461.324499 | -461.323555 | -461.370085 | 36.524 | CC(O)C1COC1CO | CC(O)C1COC1CO | true | CCC1CCC1C(C)C | C1COC1 | 132.159 | 31.9966 | -0.6255 | 3 | 2 |
123,360 | 7.15136 | 0.77191 | 0.73214 | 2.4879 | 73.33 | -0.2794 | -0.0298 | 0.2496 | 1,475.0734 | 0.113274 | -412.940031 | -412.931902 | -412.930958 | -412.974206 | 28.477 | C#CCCN1N=CN=N1 | C#CCCn1ncnn1 | false | CCCCC1CCCC1 | c1nn[nH]n1 | 122.131 | 31.267 | -0.3036 | 4 | 0 |
68,256 | 2.39369 | 1.53804 | 1.4521 | 2.965 | 73.25 | -0.2657 | 0.0053 | 0.271 | 1,007.232 | 0.135454 | -417.940853 | -417.932487 | -417.931543 | -417.973499 | 31.991 | CC1(C#N)N2CC1(O)C2 | CC1(C#N)N2CC1(O)C2 | true | CCC1(C)C2CC1(C)C2 | C1C2CN1C2 | 124.143 | 30.5408 | -0.67102 | 3 | 1 |
43,511 | 3.14701 | 1.29632 | 0.95503 | 2.1728 | 69.67 | -0.2777 | -0.0224 | 0.2553 | 1,154.2121 | 0.100269 | -436.703683 | -436.695779 | -436.694834 | -436.736724 | 29.114 | N=C1CC(C#C)C(=O)O1 | C#CC1CC(=N)OC1=O | false | CCC1CC(C)CC1C | N=C1CCC(=O)O1 | 123.111 | 30.7587 | 0.15997 | 3 | 1 |
127,663 | 2.59115 | 1.86052 | 1.09027 | 1.4386 | 73.3 | -0.2135 | -0.0512 | 0.1623 | 1,037.2349 | 0.114805 | -450.146004 | -450.138319 | -450.137375 | -450.178249 | 28.843 | CN1N=CN=C(O)C1=N | Cn1ncnc(O)c1=N | false | CC1CCCC(C)C1C | N=c1cncn[nH]1 | 126.119 | 28.5225 | -0.99983 | 5 | 2 |
131,585 | 4.66151 | 1.0117 | 0.83559 | 2.3247 | 63.07 | -0.2819 | -0.0928 | 0.1891 | 1,254.8175 | 0.087236 | -489.856699 | -489.848553 | -489.847609 | -489.890361 | 28.056 | OCC(=O)C1=CN=NO1 | O=C(CO)c1cnno1 | false | CCC(C)C1CCCC1 | c1conn1 | 128.087 | 25.7143 | -0.7554 | 5 | 1 |
82,254 | 2.59184 | 1.94934 | 1.44445 | 2.2297 | 65.62 | -0.2489 | 0.0541 | 0.3029 | 919.7488 | 0.137673 | -458.919553 | -458.912541 | -458.911597 | -458.951061 | 27.78 | OC1C2OC2C2OCC12 | OC1C2COC2C2OC12 | false | CC1C2CCC2C2CC12 | C1OC2C1CC1OC12 | 128.127 | 27.8978 | -0.8567 | 3 | 1 |
7,817 | 3.22422 | 1.81643 | 1.24247 | 1.6793 | 73.63 | -0.238 | 0.0318 | 0.2698 | 1,017.0915 | 0.166089 | -365.097415 | -365.089258 | -365.088313 | -365.129782 | 30.532 | CC1CCOC(C)=N1 | CC1=NC(C)CCO1 | false | CC1CCCC(C)C1 | C1=NCCCO1 | 113.16 | 33.14 | 1.2136 | 2 | 0 |
14,586 | 19.05494 | 0.58415 | 0.57076 | 1.8795 | 70.7 | -0.2784 | -0.0746 | 0.2038 | 1,760.8843 | 0.093576 | -361.454917 | -361.446212 | -361.445268 | -361.490074 | 27.927 | O=CC#CCCC#N | N#CCCC#CC=O | false | CCCCCCCC | 107.112 | 28.687 | 0.49248 | 2 | 0 | |
20,809 | 6.03533 | 1.21776 | 1.0954 | 2.936 | 71.77 | -0.2468 | 0.0008 | 0.2476 | 1,127.9045 | 0.141889 | -363.880074 | -363.871913 | -363.870969 | -363.913195 | 29.157 | CCC1=CC(C)=NO1 | CCc1cc(C)no1 | false | CCC1CCC(C)C1 | c1cnoc1 | 111.144 | 30.618 | 1.54542 | 2 | 0 |
74,241 | 2.88108 | 1.31735 | 0.90512 | 11.8653 | 80.5 | -0.16 | -0.0103 | 0.1497 | 1,191.8951 | 0.102266 | -429.057315 | -429.048798 | -429.047854 | -429.090348 | 31.55 | NC1=[NH+][C-](C#N)C(=N)N1 | N#C[c-]1[nH+]c(N)[nH]c1=N | false | CCC1CC(C)CC1C | N=c1[c-][nH+]c[nH]1 | 123.119 | 27.9235 | -1.51895 | 3 | 3 |
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