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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
87,453 | 2.73639 | 1.37281 | 1.25463 | 1.8275 | 87.4 | -0.2275 | 0.088 | 0.3155 | 1,163.32 | 0.193649 | -367.126099 | -367.117237 | -367.116293 | -367.159065 | 34.926 | CC1CC11N2CC1(C)C2 | CC1CC12N1CC2(C)C1 | false | CC1CC12C1CC2(C)C1 | C1C2CN1C21CC1 | 123.199 | 36.192 | 1.1005 | 1 | 0 |
57,255 | 2.0776 | 1.59089 | 1.22919 | 3.5297 | 81.69 | -0.2519 | 0.0301 | 0.282 | 1,142.8248 | 0.180916 | -383.268935 | -383.25881 | -383.257866 | -383.30359 | 37.938 | CC(C)(C#N)C1(C)CN1 | CC(C)(C#N)C1(C)CN1 | true | CCC(C)(C)C1(C)CC1 | C1CN1 | 124.187 | 35.8017 | 0.89808 | 2 | 1 |
47,506 | 2.73723 | 1.42302 | 1.08435 | 2.8107 | 75.67 | -0.2306 | -0.0207 | 0.2099 | 1,143.3889 | 0.159767 | -423.033048 | -423.025003 | -423.024059 | -423.065811 | 31.222 | O=C1COCC2(CC2)C1 | O=C1COCC2(CC2)C1 | true | CC1CCCC2(CC2)C1 | O=C1COCC2(CC2)C1 | 126.155 | 32.11 | 0.756 | 2 | 0 |
79,045 | 3.81517 | 1.60165 | 1.38169 | 1.7772 | 75.11 | -0.2291 | 0.0776 | 0.3068 | 964.7366 | 0.148909 | -401.823501 | -401.81677 | -401.815826 | -401.854253 | 27.866 | CC1N2C3C4OCC13C24 | CC1N2C3C4OCC13C42 | false | CC1C2C3C4CCC13C42 | C1OC2C3N4CC13C24 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
17,735 | 6.06836 | 1.71197 | 1.62397 | 1.6477 | 73.61 | -0.2248 | 0.0862 | 0.311 | 838.9354 | 0.143244 | -326.600407 | -326.594261 | -326.593317 | -326.630338 | 25.295 | C1CC11C2C3CN2C13 | C1C2C3N1C2C31CC1 | false | C1C2C3C1C2C31CC1 | C1C2C3N1C2C31CC1 | 107.156 | 29.439 | 0.4628 | 1 | 0 |
4,184 | 5.17557 | 1.44663 | 1.28621 | 1.2078 | 65 | -0.2464 | -0.0034 | 0.243 | 933.9206 | 0.118602 | -399.715016 | -399.708014 | -399.707069 | -399.746464 | 26.284 | ON=C1CC2OCC12 | ON=C1CC2OCC12 | true | CCC1CC2CCC12 | N=C1CC2OCC12 | 113.116 | 27.0685 | 0.2353 | 3 | 1 |
18,770 | 3.93906 | 2.48873 | 2.15229 | 1.4556 | 70.5 | -0.2155 | 0.0859 | 0.3014 | 719.0739 | 0.143696 | -326.635755 | -326.629708 | -326.628764 | -326.665438 | 25.121 | CC12C3C1C1C3CN21 | CC12C3C4CN1C4C32 | false | CC12C3CC4C3C1C42 | C1C2C3C4C2N1C34 | 107.156 | 29.369 | 0.3187 | 1 | 0 |
75,951 | 2.29068 | 1.62817 | 1.1711 | 3.0768 | 70.96 | -0.2422 | -0.0265 | 0.2157 | 1,075.1829 | 0.136956 | -455.169236 | -455.16075 | -455.159806 | -455.202454 | 32.043 | NC1=NCCC(=O)C1O | NC1=NCCC(=O)C1O | true | CC1CCCC(C)C1C | O=C1CC=NCC1 | 128.131 | 32.1202 | -1.3227 | 4 | 2 |
24,990 | 4.97424 | 1.32578 | 1.06597 | 2.8859 | 60.6 | -0.1892 | 0.0063 | 0.1955 | 1,021.5862 | 0.091897 | -489.891084 | -489.884433 | -489.883489 | -489.92207 | 25.614 | O=C1NC2=C(N1)OCO2 | O=c1[nH]c2c([nH]1)OCO2 | false | CC1CC2CCCC2C1 | O=c1[nH]c2c([nH]1)OCO2 | 128.087 | 27.5364 | -0.5683 | 3 | 2 |
20,695 | 3.90575 | 2.00714 | 1.33677 | 5.7594 | 59.27 | -0.2743 | -0.1042 | 0.1701 | 846.2787 | 0.082949 | -414.661762 | -414.654902 | -414.653958 | -414.693429 | 24.219 | CC1=NC(=O)ON=C1 | Cc1cnoc(=O)n1 | false | CC1CCCC(C)C1 | O=c1nccno1 | 112.088 | 25.305 | -0.26178 | 4 | 0 |
104,587 | 2.23346 | 1.18601 | 0.99686 | 3.2307 | 82.98 | -0.2372 | 0.0343 | 0.2715 | 1,356.5934 | 0.192148 | -404.379622 | -404.369017 | -404.368073 | -404.416111 | 38.319 | CCC1(CC1)NC(C)=O | CCC1(NC(C)=O)CC1 | false | CCC1(CC(C)C)CC1 | C1CC1 | 127.187 | 36.0727 | 1.0651 | 1 | 1 |
86,738 | 3.70919 | 1.11252 | 0.9522 | 3.271 | 74.12 | -0.2268 | 0.0056 | 0.2324 | 1,254.6858 | 0.147266 | -439.130321 | -439.121424 | -439.12048 | -439.164402 | 33.026 | CC1OC(C=C1)C(N)=O | CC1C=CC(C(N)=O)O1 | false | CC1CCC(C(C)C)C1 | C1=CCOC1 | 127.143 | 32.6694 | -0.1848 | 2 | 1 |
40,609 | 3.56598 | 1.42932 | 1.2401 | 2.2496 | 79.14 | -0.2054 | 0.0682 | 0.2737 | 1,056.5603 | 0.15988 | -381.926202 | -381.918738 | -381.917794 | -381.95816 | 30.104 | C1CN1C1C2C3NC3C12 | C1CN1C1C2C3NC3C21 | false | C1CC1C1C2C3CC3C12 | C1CN1C1C2C3NC3C21 | 122.171 | 33.0527 | -0.7294 | 2 | 1 |
19,031 | 4.40043 | 2.28395 | 1.93855 | 3.0154 | 62.06 | -0.2498 | 0.0058 | 0.2556 | 702.75 | 0.110023 | -378.682095 | -378.676583 | -378.675639 | -378.711569 | 22.304 | N=C1OC2CN3C2C13 | N=C1OC2CN3C1C23 | false | CC1CC2CC3C1C23 | N=C1OC2CN3C1C23 | 110.116 | 26.8817 | -0.57113 | 3 | 1 |
40,082 | 3.99424 | 1.2593 | 1.07812 | 1.5932 | 83.86 | -0.2232 | 0.0063 | 0.2295 | 1,154.4163 | 0.160167 | -385.841874 | -385.834322 | -385.833378 | -385.873818 | 30.069 | C1CC11CC2OCC=C12 | C1=C2C(CC23CC3)OC1 | false | C1CC2CC3(CC3)C2C1 | C1=C2C(CC23CC3)OC1 | 122.167 | 34.107 | 1.4955 | 1 | 0 |
21,467 | 7.93077 | 1.18923 | 1.05472 | 2.6 | 58.91 | -0.258 | -0.0277 | 0.2303 | 1,022.8925 | 0.084158 | -414.631029 | -414.624376 | -414.623431 | -414.662769 | 23.342 | N=COC1=CON=C1 | N=COc1cnoc1 | false | CCCC1CCCC1 | c1cnoc1 | 112.088 | 25.9147 | 0.66047 | 4 | 1 |
99,275 | 3.76286 | 0.72377 | 0.68172 | 3.4754 | 84.47 | -0.2356 | 0.0634 | 0.299 | 1,796.5445 | 0.204112 | -421.656949 | -421.645257 | -421.644313 | -421.695141 | 40.743 | CNC(=O)NCC(C)C | CNC(=O)NCC(C)C | true | CCC(C)CCC(C)C | 130.191 | 37.2964 | 0.5714 | 1 | 2 | |
129,155 | 2.87307 | 1.55695 | 1.01584 | 3.0594 | 64.97 | -0.2734 | -0.1176 | 0.1558 | 1,035.0133 | 0.062742 | -484.759917 | -484.752125 | -484.751181 | -484.793327 | 26.799 | N=C1N=NON=C1C=O | N=c1nnonc1C=O | false | CCC1CCCCC1C | N=c1cnonn1 | 126.075 | 23.3352 | -1.24343 | 6 | 1 |
132,187 | 1.86666 | 1.80555 | 0.92308 | 6.2155 | 72.04 | -0.2197 | -0.0149 | 0.2048 | 1,176.3716 | 0.112475 | -461.977471 | -461.96953 | -461.968586 | -462.010001 | 29.825 | CC1=CC(=O)C=C(F)N1 | Cc1cc(=O)cc(F)[nH]1 | false | CC1CC(C)CC(C)C1 | O=c1cc[nH]cc1 | 127.118 | 31.7577 | 0.82242 | 1 | 1 |
124,360 | 5.04454 | 0.96637 | 0.81512 | 5.4979 | 74.39 | -0.2134 | 0.0116 | 0.225 | 1,349.2629 | 0.125709 | -434.118199 | -434.109624 | -434.10868 | -434.153479 | 30.455 | CC(=O)NC1=CNN=C1 | CC(=O)Nc1cn[nH]c1 | false | CC(C)CC1CCCC1 | c1cn[nH]c1 | 125.131 | 32.8914 | 0.3681 | 2 | 2 |
32,080 | 3.94549 | 1.15429 | 0.90297 | 2.1705 | 73.2 | -0.2657 | -0.0534 | 0.2123 | 1,245.7645 | 0.124824 | -434.126277 | -434.117791 | -434.116847 | -434.160666 | 29.736 | CC1=NC(CO)=NC=N1 | Cc1ncnc(CO)n1 | false | CCC1CCCC(C)C1 | c1ncncn1 | 125.131 | 30.4868 | -0.32768 | 4 | 1 |
122,420 | 3.55 | 0.75681 | 0.71574 | 2.4084 | 83.29 | -0.2477 | 0.0795 | 0.3271 | 1,721.6935 | 0.204483 | -425.409882 | -425.399793 | -425.398849 | -425.445771 | 37.249 | CCCOC1CC(O)C1 | CCCOC1CC(O)C1 | true | CCCCC1CC(C)C1 | C1CCC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
96,252 | 2.31721 | 1.46917 | 1.01004 | 1.2598 | 87.16 | -0.2356 | 0.0106 | 0.2462 | 1,262.5696 | 0.207238 | -388.293242 | -388.284358 | -388.283414 | -388.326319 | 35.243 | CC1CCCC=CCO1 | CC1CCCC=CCO1 | true | CC1CCCCCCC1 | C1=CCOCCCC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
122,550 | 4.8639 | 0.65424 | 0.63077 | 1.7421 | 86.04 | -0.2488 | 0.0879 | 0.3367 | 1,872.4885 | 0.204928 | -388.259477 | -388.249851 | -388.248907 | -388.294932 | 35.645 | CCCCC1CC2OC12 | CCCCC1CC2OC12 | true | CCCCC1CC2CC12 | C1CC2OC12 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
113,021 | 4.70281 | 0.79345 | 0.73219 | 3.2894 | 78.9 | -0.2419 | -0.0257 | 0.2162 | 1,527.8744 | 0.1585 | -423.03971 | -423.030552 | -423.029608 | -423.074779 | 32.978 | OCC1CC(C=O)C=C1 | O=CC1C=CC(CO)C1 | false | CCC1CCC(CC)C1 | C1=CCCC1 | 126.155 | 33.8868 | 0.3699 | 2 | 1 |
111,338 | 2.40232 | 1.55404 | 1.13142 | 2.3923 | 80.36 | -0.2236 | 0.0768 | 0.3004 | 1,155.7002 | 0.170391 | -403.06734 | -403.0587 | -403.057756 | -403.100782 | 32.839 | COC1C2NC2C11CC1 | COC1C2NC2C12CC2 | false | CCC1C2CC2C12CC2 | C1CC12CC1NC12 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
112,222 | 2.09111 | 1.44123 | 0.94909 | 4.3312 | 74.64 | -0.285 | -0.0015 | 0.2835 | 1,245.3689 | 0.135501 | -418.024653 | -418.015757 | -418.014813 | -418.058888 | 31.869 | CCC1OC(=N)C1C#N | CCC1OC(=N)C1C#N | true | CCC1CC(C)C1CC | N=C1CCO1 | 124.143 | 31.9937 | 0.91225 | 3 | 1 |
105,835 | 2.07471 | 1.5406 | 1.21011 | 2.4751 | 80.47 | -0.2552 | 0.0218 | 0.277 | 1,163.7506 | 0.169872 | -403.13204 | -403.122786 | -403.121842 | -403.166141 | 34.433 | CCC12C(C)C1OC2=N | CCC12C(=N)OC1C2C | false | CCC12C(C)CC1C2C | N=C1OC2CC12 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
22,175 | 2.28381 | 1.44315 | 1.11151 | 0.9954 | 78.08 | -0.2458 | 0.0057 | 0.2515 | 1,181.1057 | 0.169102 | -440.262162 | -440.252687 | -440.251743 | -440.296126 | 35.798 | CC1(C)OCCC1=NO | CC1(C)OCCC1=NO | true | CCC1CCCC1(C)C | N=C1CCOC1 | 129.159 | 33.8695 | 1.0155 | 3 | 1 |
28,140 | 5.46303 | 1.36603 | 1.09382 | 2.5864 | 67.05 | -0.1883 | 0.0155 | 0.2039 | 1,006.6522 | 0.093303 | -448.965013 | -448.958394 | -448.957449 | -448.9958 | 25.808 | NC1=NC2=C(O1)N=CN2 | Nc1nc2[nH]cnc2o1 | false | CC1CC2CCCC2C1 | c1nc2ocnc2[nH]1 | 124.103 | 30.5671 | 0.1331 | 4 | 2 |
29,688 | 2.38055 | 1.51576 | 0.94517 | 1.5733 | 88.98 | -0.1666 | 0.0513 | 0.2179 | 1,282.7465 | 0.181803 | -383.312442 | -383.301832 | -383.300888 | -383.348318 | 37.749 | CN1C(C)=CC(N)=C1C | Cc1cc(N)c(C)n1C | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 124.187 | 39.2994 | 1.22414 | 2 | 1 |
37,998 | 3.34585 | 1.86326 | 1.53512 | 1.9016 | 77.48 | -0.2326 | -0.019 | 0.2136 | 884.8167 | 0.138111 | -384.58722 | -384.58103 | -384.580086 | -384.617411 | 26.404 | C1C2C3C4OC4C=C1C23 | C1=C2CC3C2C3C2OC12 | false | C1C2CC2C2C3CC1C32 | C1=C2CC3C2C3C2OC12 | 120.151 | 31.831 | 0.9597 | 1 | 0 |
65,179 | 2.88222 | 1.2439 | 1.07195 | 2.6249 | 79.3 | -0.2263 | 0.0316 | 0.2579 | 1,183.565 | 0.145826 | -401.864773 | -401.855918 | -401.854974 | -401.898323 | 34.254 | OC1(CC1)C1NC1C#C | C#CC1NC1C1(O)CC1 | false | CCC1CC1C1(C)CC1 | C1CC1C1CN1 | 123.155 | 33.7285 | -0.5151 | 2 | 2 |
102,572 | 2.13413 | 1.12623 | 0.86132 | 1.185 | 89.75 | -0.2445 | 0.0879 | 0.3324 | 1,505.1658 | 0.226909 | -389.476236 | -389.46521 | -389.464266 | -389.512308 | 40.473 | CCC(OC)C1CC1C | CCC(OC)C1CC1C | true | CCC(CC)C1CC1C | C1CC1 | 128.215 | 38.359 | 2.0674 | 1 | 0 |
47,536 | 2.69239 | 1.54282 | 1.0804 | 3.2374 | 76.73 | -0.251 | 0.0181 | 0.2691 | 1,118.8505 | 0.162307 | -419.191748 | -419.183994 | -419.18305 | -419.224152 | 30.393 | N=C1CC2NC2CCO1 | N=C1CC2NC2CCO1 | true | CC1CCCC2CC2C1 | N=C1CC2NC2CCO1 | 126.159 | 33.6244 | 0.11447 | 3 | 2 |
56,581 | 2.93812 | 0.9318 | 0.91852 | 3.9988 | 75.9 | -0.2635 | 0.0342 | 0.2977 | 1,377.0383 | 0.15841 | -419.187603 | -419.177717 | -419.176773 | -419.223054 | 35.296 | CC(C#N)C(O)C1CN1 | CC(C#N)C(O)C1CN1 | true | CCC(C)C(C)C1CC1 | C1CN1 | 126.159 | 32.5745 | -0.52122 | 3 | 2 |
124,540 | 3.61405 | 0.95762 | 0.90627 | 2.5577 | 77.91 | -0.2149 | 0.0433 | 0.2583 | 1,373.9736 | 0.159368 | -419.237725 | -419.228352 | -419.227408 | -419.272245 | 34.711 | CC(C)C1=NNC(O)=C1 | CC(C)c1cc(O)[nH]n1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]c1 | 126.159 | 34.3415 | 1.2387 | 2 | 2 |
118,759 | 2.91838 | 0.95622 | 0.84042 | 1.4896 | 87.71 | -0.2051 | 0.0828 | 0.288 | 1,541.5902 | 0.214761 | -405.521158 | -405.510532 | -405.509588 | -405.556925 | 39.148 | CCOC1(C)CN(C)C1 | CCOC1(C)CN(C)C1 | true | CCCC1(C)CC(C)C1 | C1CNC1 | 129.203 | 37.528 | 0.727 | 2 | 0 |
57,678 | 2.37861 | 1.02013 | 0.85725 | 4.3206 | 78.27 | -0.2489 | -0.0252 | 0.2237 | 1,422.838 | 0.166631 | -440.296527 | -440.285851 | -440.284907 | -440.333116 | 37.541 | CC(C)(OC=N)CC=O | CC(C)(CC=O)OC=N | false | CCCC(C)(C)CCC | 129.159 | 34.6287 | 0.97767 | 3 | 1 | |
56,967 | 2.49436 | 1.16944 | 0.91189 | 3.8795 | 72.58 | -0.2541 | -0.0013 | 0.2528 | 1,266.3011 | 0.121282 | -437.827745 | -437.818323 | -437.817378 | -437.862624 | 33.295 | OC(C#C)C1CN1C=O | C#CC(O)C1CN1C=O | false | CCC(C)C1CC1CC | C1CN1 | 125.127 | 31.3978 | -1.1789 | 2 | 1 |
103,278 | 3.64073 | 1.01307 | 0.9763 | 2.5946 | 82.42 | -0.2323 | 0.0847 | 0.317 | 1,343.298 | 0.193557 | -404.304956 | -404.295471 | -404.294527 | -404.338867 | 36.326 | CC1CN2C1C2(C)CO | CC1CN2C1C2(C)CO | true | CCC1(C)C2CC(C)C21 | C1CN2CC12 | 127.187 | 35.1488 | 0.0713 | 2 | 1 |
57,262 | 2.19857 | 1.42366 | 1.30746 | 5.3714 | 75.03 | -0.2565 | 0.0331 | 0.2897 | 1,108.825 | 0.157274 | -419.192636 | -419.182829 | -419.181885 | -419.226653 | 37.395 | CC(N)(C#N)C1(O)CC1 | CC(N)(C#N)C1(O)CC1 | true | CCC(C)(C)C1(C)CC1 | C1CC1 | 126.159 | 32.3892 | -0.24772 | 3 | 2 |
53,147 | 3.26563 | 0.96687 | 0.8651 | 0.3653 | 93.67 | -0.2346 | 0.0528 | 0.2874 | 1,463.3181 | 0.18163 | -349.893095 | -349.883614 | -349.88267 | -349.929538 | 34.996 | CC#CC1C2CC1(C)C2 | CC#CC1C2CC1(C)C2 | true | CCCC1C2CC1(C)C2 | C1C2CC1C2 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
41,780 | 2.93523 | 1.67485 | 1.20092 | 1.6132 | 73.42 | -0.2375 | 0.0213 | 0.2589 | 1,030.8863 | 0.150285 | -439.074151 | -439.066881 | -439.065937 | -439.106016 | 28.35 | C1CC2N=COCOC12 | C1=NC2CCC2OCO1 | false | C1CCC2CCC2CC1 | C1=NC2CCC2OCO1 | 127.143 | 32.339 | 0.55 | 3 | 0 |
89,246 | 2.39436 | 1.78178 | 1.30809 | 1.2503 | 81.49 | -0.2277 | 0.0686 | 0.2963 | 1,058.4444 | 0.182528 | -387.035679 | -387.027413 | -387.026469 | -387.067734 | 33.768 | CC12CC(O)C1C1CC21 | CC12CC(O)C1C1CC12 | false | CC1CC2(C)C3CC3C12 | C1CC2C1C1CC21 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
91,315 | 2.39492 | 1.48519 | 1.19434 | 1.622 | 84.68 | -0.251 | 0.0649 | 0.3159 | 1,170.3868 | 0.205731 | -388.266537 | -388.257496 | -388.256552 | -388.299494 | 36.514 | CC1(C)CC2CC(O)C12 | CC1(C)CC2CC(O)C21 | false | CC1CC2CC(C)(C)C12 | C1CC2CCC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
50,146 | 3.91615 | 1.13592 | 0.94644 | 6.7196 | 70.48 | -0.2551 | -0.0443 | 0.2107 | 1,193.4684 | 0.112346 | -453.945871 | -453.937762 | -453.936817 | -453.979125 | 28.837 | O=CN1CC2(CN2)C1=O | O=CN1CC2(CN2)C1=O | true | CCC1CC2(CC2)C1C | O=C1NCC12CN2 | 126.115 | 28.5107 | -1.673 | 3 | 1 |
68,173 | 3.33822 | 1.38542 | 1.17672 | 2.6809 | 74.63 | -0.2367 | -0.0088 | 0.2279 | 1,072.5817 | 0.160235 | -423.049503 | -423.041578 | -423.040634 | -423.081884 | 31.513 | OC12CC(C1)C(=O)CC2 | O=C1CCC2(O)CC1C2 | false | CC1CCC2(C)CC1C2 | O=C1CCC2CC1C2 | 126.155 | 31.9148 | 0.4904 | 2 | 1 |
71,266 | 2.53454 | 2.0164 | 1.42754 | 2.3234 | 74.37 | -0.2335 | -0.0162 | 0.2173 | 947.2736 | 0.148423 | -401.934721 | -401.927309 | -401.926365 | -401.966273 | 29.593 | CC12CC3C1N3CC2=O | CC12CC3C1N3CC2=O | true | CC1CC2C3CC1(C)C23 | O=C1CN2C3CC1C32 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
124,116 | 3.50316 | 0.98969 | 0.77617 | 4.3833 | 84.76 | -0.2054 | -0.0278 | 0.1777 | 1,422.5146 | 0.112302 | -416.778625 | -416.769751 | -416.768807 | -416.813886 | 31.118 | CC#CC1=C(N)C=NO1 | CC#Cc1oncc1N | false | CCCC1CCCC1C | c1cnoc1 | 122.127 | 33.4674 | 0.6282 | 3 | 1 |
122,317 | 4.78435 | 0.67649 | 0.65266 | 1.6479 | 83.17 | -0.2467 | 0.0807 | 0.3273 | 1,779.9074 | 0.194249 | -404.304876 | -404.29527 | -404.294326 | -404.340322 | 35.335 | OCCCC12CCC1N2 | OCCCC12CCC1N2 | true | CCCCC12CCC1C2 | C1CC2NC12 | 127.187 | 35.2085 | 0.2633 | 2 | 2 |
15,951 | 2.99649 | 1.90724 | 1.35001 | 0.659 | 78.08 | -0.253 | 0.0462 | 0.2992 | 955.4004 | 0.153112 | -310.611034 | -310.603193 | -310.602249 | -310.643084 | 30.38 | C#CC1CCC11CC1 | C#CC1CCC12CC2 | false | CCC1CCC12CC2 | C1CC2(C1)CC2 | 106.168 | 33.224 | 1.8098 | 0 | 0 |
27,674 | 2.92032 | 1.30228 | 0.90676 | 5.0021 | 78.61 | -0.2138 | -0.015 | 0.1989 | 1,214.5472 | 0.114284 | -413.059165 | -413.05058 | -413.049636 | -413.092346 | 31.271 | CC1=C(NC(N)=N1)C#N | Cc1nc(N)[nH]c1C#N | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 122.131 | 32.4521 | 0.172 | 3 | 2 |
47,250 | 2.47945 | 1.71393 | 1.09513 | 3.7339 | 75 | -0.2505 | -0.0609 | 0.1895 | 1,065.6933 | 0.12633 | -434.086944 | -434.079086 | -434.078142 | -434.119943 | 29.255 | N=C1NC=NCCC1=O | N=C1NC=NCCC1=O | true | CC1CCCCCC1C | N=C1NC=NCCC1=O | 125.131 | 33.8454 | -0.44563 | 3 | 2 |
25,502 | 4.52062 | 0.96822 | 0.8673 | 1.9488 | 74.61 | -0.2529 | -0.0528 | 0.2001 | 1,284.633 | 0.113888 | -416.870078 | -416.862455 | -416.861511 | -416.903556 | 27.114 | O=CCC1=NC=NC=C1 | O=CCc1ccncn1 | false | CCCC1CCCCC1 | c1cncnc1 | 122.127 | 31.8 | 0.218 | 3 | 0 |
72,334 | 2.24824 | 2.0273 | 1.52324 | 0.2203 | 85.82 | -0.2355 | 0.028 | 0.2635 | 992.6112 | 0.184309 | -349.939882 | -349.93237 | -349.931425 | -349.971172 | 31.595 | CC12CC=CC1C1CC21 | CC12CC=CC1C1CC12 | false | CC12CCCC1C1CC12 | C1=CC2C(C1)C1CC21 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
36,709 | 5.44029 | 0.69526 | 0.64382 | 4.1749 | 84.73 | -0.2477 | 0.0177 | 0.2654 | 1,699.6402 | 0.172084 | -366.046904 | -366.038035 | -366.037091 | -366.081527 | 32.585 | N#CCCC1CC=CC1 | N#CCCC1CC=CC1 | true | CCCCC1CCCC1 | C1=CCCC1 | 121.183 | 36.711 | 2.25638 | 1 | 0 |
17,680 | 3.87759 | 1.51273 | 1.28065 | 2.4125 | 71.32 | -0.2409 | 0.0906 | 0.3315 | 1,021.8764 | 0.164276 | -365.02435 | -365.015686 | -365.014742 | -365.057319 | 31.947 | CC1OC1(C)C1CN1 | CC1OC1(C)C1CN1 | true | CC1CC1(C)C1CC1 | C1NC1C1CO1 | 113.16 | 30.7427 | 0.1356 | 2 | 1 |
26,229 | 1.71791 | 1.3442 | 0.76065 | 3.1696 | 85.56 | -0.2386 | -0.0705 | 0.168 | 1,479.9144 | 0.143394 | -439.13415 | -439.122885 | -439.121941 | -439.17221 | 37.617 | CC([NH3+])C1=CC=C([O-])O1 | CC([NH3+])c1ccc([O-])o1 | false | CC1CCC(C(C)C)C1 | c1ccoc1 | 127.143 | 29.4571 | -0.3439 | 2 | 1 |
70,882 | 2.56068 | 1.61308 | 1.38654 | 0.7204 | 68.03 | -0.215 | 0.06 | 0.2749 | 1,000.9472 | 0.133506 | -458.885166 | -458.876759 | -458.875815 | -458.917459 | 32.819 | CC12CC3(O)C(O1)C23O | CC12CC3(O)C(O1)C23O | true | CC12CC3C(C)(C1)C32C | C1C2OC3C1C23 | 128.127 | 27.7946 | -0.9766 | 3 | 2 |
88,879 | 3.47957 | 0.99102 | 0.85546 | 2.6978 | 78.65 | -0.2348 | 0.0745 | 0.3093 | 1,390.5055 | 0.183129 | -424.208726 | -424.199631 | -424.198687 | -424.243795 | 33.485 | OC1CC1C1CCOC1 | OC1CC1C1CCOC1 | true | CC1CC1C1CCCC1 | C1CC(C2CC2)CO1 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
78,079 | 3.255 | 1.28955 | 1.10193 | 4.267 | 76.39 | -0.2654 | 0.0279 | 0.2933 | 1,135.6983 | 0.147238 | -401.936772 | -401.928054 | -401.92711 | -401.969795 | 32.918 | CC12CC(C#N)C1C2O | CC12CC(C#N)C1C2O | true | CCC1CC2(C)C(C)C12 | C1CC2CC12 | 123.155 | 31.3238 | 0.52688 | 2 | 1 |
78,621 | 2.57758 | 1.67603 | 1.31496 | 2.6757 | 71.96 | -0.2367 | 0.0059 | 0.2426 | 1,000.9167 | 0.134784 | -421.79491 | -421.786975 | -421.786031 | -421.826991 | 31.068 | CC1C2C3C(C2=O)C13O | CC1C2C(=O)C3C2C13O | false | CC1C2C(C)C3(C)C1C23 | O=C1C2CC3C1C23 | 124.139 | 29.5908 | -0.1879 | 2 | 1 |
133,711 | 3.23934 | 0.9207 | 0.87324 | 2.7463 | 57.78 | -0.2681 | 0.0716 | 0.3397 | 1,313.3166 | 0.119841 | -569.38064 | -569.371877 | -569.370933 | -569.415113 | 31.989 | OC1CC1CC(F)(F)F | OC1CC1CC(F)(F)F | true | CC1CC1CC(C)(C)C | C1CC1 | 140.104 | 24.7858 | 1.3196 | 1 | 1 |
79,586 | 2.13208 | 1.66646 | 1.51958 | 0.6524 | 81.96 | -0.2224 | 0.0775 | 0.2998 | 1,060.8679 | 0.181726 | -383.200351 | -383.191266 | -383.190321 | -383.23333 | 35.116 | CN1C2C3NC3(C)C12C | CN1C2C3NC3(C)C21C | false | CC1C2C3CC3(C)C12C | N1C2C1C1NC21 | 124.187 | 35.2847 | -0.1968 | 2 | 1 |
86,863 | 2.75037 | 1.27626 | 1.02786 | 4.483 | 72.79 | -0.2456 | -0.0384 | 0.2071 | 1,195.7012 | 0.14749 | -439.146956 | -439.138147 | -439.137203 | -439.181088 | 32.027 | CC1CC(NC1=O)C=O | CC1CC(C=O)NC1=O | false | CCC1CC(C)C(C)C1 | O=C1CCCN1 | 127.143 | 31.7757 | -0.2901 | 2 | 1 |
132,742 | 2.35066 | 1.81737 | 1.03222 | 1.3688 | 76.51 | -0.2107 | -0.0107 | 0.2 | 1,098.776 | 0.124925 | -442.10692 | -442.098704 | -442.09776 | -442.139999 | 30.906 | CC1=C(F)C(N)=NC=C1 | Cc1ccnc(N)c1F | false | CC1CCCC(C)C1C | c1ccncc1 | 126.134 | 33.3444 | 1.11132 | 2 | 1 |
37,225 | 3.61368 | 1.48632 | 1.2088 | 2.2316 | 78.63 | -0.2265 | 0.0123 | 0.2388 | 1,034.304 | 0.150167 | -401.883471 | -401.876537 | -401.875592 | -401.914616 | 28.213 | C1OCC2C3NC3C2=C1 | C1=C2C(COC1)C1NC21 | false | C1CCC2C(C1)C1CC21 | C1=C2C(COC1)C1NC21 | 123.155 | 33.1037 | -0.0868 | 2 | 1 |
121,134 | 3.03593 | 0.86815 | 0.80057 | 1.3537 | 75.37 | -0.2451 | 0.065 | 0.3101 | 1,518.5067 | 0.179883 | -461.337448 | -461.327092 | -461.326148 | -461.373116 | 37.516 | CC1(O)COC1CCO | CC1(O)COC1CCO | true | CCCC1CCC1(C)C | C1COC1 | 132.159 | 32.0666 | -0.4814 | 3 | 2 |
43,898 | 3.13367 | 1.40222 | 1.15673 | 3.4423 | 75.89 | -0.2468 | -0.0093 | 0.2375 | 1,065.2959 | 0.123439 | -400.70291 | -400.69503 | -400.694086 | -400.7353 | 30.263 | O=C1CC2(CCN12)C#C | C#CC12CCN1C(=O)C2 | false | CCC12CCC1C(C)C2 | O=C1CC2CCN12 | 121.139 | 32.511 | -0.0056 | 1 | 0 |
56,467 | 2.43956 | 1.13532 | 0.80663 | 2.4192 | 74.39 | -0.2753 | -0.0361 | 0.2392 | 1,372.6304 | 0.123892 | -434.12098 | -434.111566 | -434.110622 | -434.156388 | 32.691 | CC(C#N)C(=O)NC=N | CC(C#N)C(=O)NC=N | true | CCCC(C)C(C)CC | 125.131 | 31.7034 | -0.13065 | 3 | 2 | |
52,658 | 3.37546 | 0.82812 | 0.69106 | 4.2382 | 85.51 | -0.2495 | 0.0208 | 0.2703 | 1,626.4397 | 0.157179 | -382.060016 | -382.049022 | -382.048078 | -382.09801 | 37.802 | CC#CC(N)C(C)C#N | CC#CC(N)C(C)C#N | true | CCCC(C)C(C)CC | 122.171 | 36.2024 | 0.49668 | 2 | 1 | |
73,460 | 2.2848 | 1.91212 | 1.56537 | 0.6258 | 66.8 | -0.2158 | 0.0604 | 0.2761 | 929.3567 | 0.135802 | -458.911037 | -458.903407 | -458.902462 | -458.942537 | 30.632 | OC12CCC3OC1C23O | OC12CCC3OC1C32O | false | CC12CCC3CC1C32C | C1CC2C3OC1C23 | 128.127 | 27.7946 | -0.9766 | 3 | 2 |
24,190 | 4.00074 | 1.55754 | 1.35118 | 1.7543 | 82.73 | -0.1745 | 0.0509 | 0.2254 | 976.3054 | 0.152193 | -364.8001 | -364.793607 | -364.792663 | -364.831051 | 27.314 | C1C2CC1C1=C2NC=C1 | c1cc2c([nH]1)C1CC2C1 | false | C1CC2C3CC(C3)C2C1 | c1cc2c([nH]1)C1CC2C1 | 119.167 | 35.5087 | 1.9893 | 0 | 1 |
126,986 | 3.23085 | 1.11378 | 0.85863 | 2.33 | 75.42 | -0.2011 | 0.0379 | 0.2391 | 1,344.7031 | 0.148611 | -435.269389 | -435.260044 | -435.2591 | -435.304676 | 33.279 | CCOC1=C(N)C=NN1 | CCOc1[nH]ncc1N | false | CCCC1CCCC1C | c1cn[nH]c1 | 127.147 | 34.1691 | 0.3906 | 3 | 2 |
93,136 | 2.19774 | 1.89859 | 1.33263 | 2.494 | 78.29 | -0.2339 | 0.0298 | 0.2637 | 1,035.5164 | 0.173274 | -403.138718 | -403.130758 | -403.129814 | -403.170854 | 31.595 | CC1OC=NCC2CC12 | CC1OC=NCC2CC21 | false | CC1CCCCC2CC12 | C1=NCC2CC2CO1 | 125.171 | 35.503 | 1.0695 | 2 | 0 |
133,442 | 3.17362 | 1.4781 | 1.00843 | 1.6481 | 54.53 | -0.2764 | -0.1095 | 0.1669 | 1,006.3175 | 0.051985 | -553.953075 | -553.94622 | -553.945275 | -553.985276 | 24.74 | FC1=NOC(=N)N=C1F | N=c1nc(F)c(F)no1 | false | CC1CCC(C)C(C)C1 | N=c1nccno1 | 133.057 | 20.0687 | -0.17273 | 4 | 1 |
128,968 | 4.09993 | 1.66003 | 1.18161 | 3.7429 | 77.16 | -0.223 | -0.0464 | 0.1766 | 950.4767 | 0.10675 | -395.789525 | -395.783712 | -395.782767 | -395.819592 | 23.634 | N1C=C2C=NC=CC2=N1 | c1cc2n[nH]cc2cn1 | false | C1CCC2CCCC2C1 | c1cc2n[nH]cc2cn1 | 119.127 | 33.8887 | 0.9579 | 2 | 1 |
128,206 | 3.35014 | 1.01981 | 0.79621 | 2.8953 | 80.68 | -0.1764 | 0.0501 | 0.2265 | 1,445.7449 | 0.160739 | -415.393649 | -415.383988 | -415.383044 | -415.42844 | 34.752 | CNC1=CC(NC)=NN1 | CNc1cc(NC)[nH]n1 | false | CCC1CCC(CC)C1 | c1cn[nH]c1 | 126.163 | 37.6811 | 0.4931 | 3 | 3 |
40,694 | 3.58825 | 0.96156 | 0.8724 | 2.5432 | 79.66 | -0.2452 | 0.0716 | 0.3167 | 1,389.6292 | 0.171265 | -403.078879 | -403.07025 | -403.069306 | -403.113068 | 32.369 | C1CC1C1NC1C1CO1 | C1CC1C1NC1C1CO1 | true | C1CC1C1CC1C1CC1 | C1CC1C1NC1C1CO1 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
10,752 | 2.5026 | 1.98127 | 1.63791 | 1.6656 | 72.19 | -0.2177 | -0.0261 | 0.1916 | 923.2488 | 0.162647 | -365.040025 | -365.031067 | -365.030122 | -365.073113 | 33.043 | CC(C)(C=O)N1CC1 | CC(C)(C=O)N1CC1 | true | CCC(C)(C)C1CC1 | C1CN1 | 113.16 | 31.716 | 0.2795 | 2 | 0 |
19,509 | 3.70745 | 1.57273 | 1.54574 | 3.4157 | 69.3 | -0.241 | -0.0316 | 0.2094 | 905.0202 | 0.143576 | -363.850222 | -363.843082 | -363.842138 | -363.88184 | 26.735 | O=CC1C2CCCN12 | O=CC1C2CCCN12 | true | CCC1C2CCCC12 | C1CC2CN2C1 | 111.144 | 29.58 | 0.0319 | 2 | 0 |
24,597 | 4.86256 | 0.96727 | 0.91398 | 2.8058 | 79.05 | -0.2018 | 0.0372 | 0.239 | 1,297.0328 | 0.150107 | -401.958481 | -401.950662 | -401.949717 | -401.992094 | 29.254 | C1OCC1C1=CC=CN1 | c1c[nH]c(C2COC2)c1 | false | C1CCC(C2CCC2)C1 | c1c[nH]c(C2COC2)c1 | 123.155 | 34.3527 | 1.1285 | 1 | 1 |
86,381 | 2.42945 | 1.42574 | 1.07912 | 1.129 | 84.9 | -0.2499 | 0.0743 | 0.3242 | 1,235.8974 | 0.205705 | -388.301024 | -388.291691 | -388.290746 | -388.33426 | 37.075 | CC1CC(C)C2(O)CC12 | CC1CC(C)C2(O)CC12 | true | CC1CC(C)C2(C)CC12 | C1CC2CC2C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
121,978 | 5.6427 | 0.49554 | 0.47375 | 3.254 | 83.94 | -0.248 | -0.02 | 0.2281 | 2,273.7099 | 0.202299 | -425.437105 | -425.425577 | -425.424632 | -425.475516 | 39.652 | CC(CCCO)CC=O | CC(CC=O)CCCO | false | CCCCC(C)CCC | 130.187 | 36.1648 | 0.984 | 2 | 1 | |
107,326 | 2.41255 | 1.49801 | 1.13775 | 0.2608 | 90.07 | -0.2223 | 0.0231 | 0.2454 | 1,202.3115 | 0.206103 | -351.163094 | -351.15398 | -351.153035 | -351.196567 | 35.879 | CCC12CC1C=CC2C | CCC12CC1C=CC2C | true | CCC12CC1CCC2C | C1=CC2CC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
33,223 | 5.36815 | 0.82926 | 0.74137 | 1.2648 | 71.88 | -0.2052 | 0.0259 | 0.2311 | 1,489.6583 | 0.135729 | -458.972786 | -458.96417 | -458.963226 | -459.008383 | 30.928 | OCCOC1=CC=CO1 | OCCOc1ccco1 | false | CCCCC1CCCC1 | c1ccoc1 | 128.127 | 31.2888 | 0.6507 | 3 | 1 |
3,219 | 3.49249 | 3.22765 | 2.23556 | 1.8625 | 55.89 | -0.2503 | 0.0766 | 0.3269 | 642.279 | 0.124718 | -345.61264 | -345.606036 | -345.605092 | -345.642905 | 24.942 | CC1C2OC2C1O | CC1C(O)C2OC12 | false | CC1C(C)C2CC12 | C1CC2OC12 | 100.117 | 23.8318 | -0.2356 | 2 | 1 |
118,064 | 3.41177 | 0.68463 | 0.60162 | 1.2794 | 93.32 | -0.2594 | 0.0737 | 0.3331 | 2,006.7463 | 0.249494 | -390.707546 | -390.695383 | -390.694439 | -390.745437 | 44.083 | CCCC(O)C(C)CC | CCCC(O)C(C)CC | true | CCCC(C)C(C)CC | 130.231 | 40.3698 | 2.1935 | 1 | 1 | |
89,190 | 2.54835 | 1.41296 | 1.1446 | 2.9359 | 82.81 | -0.2323 | -0.0134 | 0.219 | 1,178.2322 | 0.181144 | -387.09658 | -387.087417 | -387.086473 | -387.130554 | 34.876 | CC1CC2(C)C1CC2=O | CC1CC2(C)C(=O)CC12 | false | CC1CC2(C)C(C)CC12 | O=C1CC2CCC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
119,756 | 4.61457 | 0.80717 | 0.69723 | 6.3001 | 82.39 | -0.2108 | 0.0049 | 0.2157 | 1,605.9645 | 0.160149 | -419.262274 | -419.25301 | -419.252066 | -419.296775 | 33.855 | CCNC1=CC(=O)NC1 | CCNC1=CC(=O)NC1 | true | CCCC1CCC(C)C1 | O=C1C=CCN1 | 126.159 | 34.7694 | -0.3904 | 2 | 2 |
25,471 | 3.45837 | 1.40659 | 1.11228 | 3.0027 | 77.05 | -0.204 | -0.038 | 0.166 | 1,072.8511 | 0.125169 | -400.752972 | -400.745443 | -400.744499 | -400.786009 | 27.799 | O=CC1CC2=CC=CN12 | O=CC1Cc2cccn21 | false | CCC1CC2CCCC12 | c1cc2n(c1)CC2 | 121.139 | 33.237 | 0.7842 | 2 | 0 |
118,895 | 3.46736 | 1.11384 | 1.03653 | 2.9268 | 70.9 | -0.244 | 0.0564 | 0.3004 | 1,206.9325 | 0.157929 | -460.114826 | -460.106123 | -460.105178 | -460.14818 | 33.611 | OCCC1(O)CC2OC12 | OCCC1(O)CC2OC21 | false | CCCC1(C)CC2CC21 | C1CC2OC12 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
27,821 | 2.07875 | 1.95383 | 1.01349 | 4.4524 | 73.37 | -0.2278 | -0.0387 | 0.189 | 1,115.5084 | 0.113417 | -450.193392 | -450.184887 | -450.183943 | -450.226919 | 30.504 | CC1=NC(N)=NC(=N)O1 | Cc1nc(N)nc(=N)o1 | false | CC1CC(C)CC(C)C1 | N=c1ncnco1 | 126.119 | 29.3021 | -0.56031 | 5 | 2 |
117,523 | 1.61449 | 0.54507 | 0.41513 | 4.4784 | 76.59 | -0.2617 | -0.0419 | 0.2198 | 2,508.3216 | 0.128239 | -455.162749 | -455.15305 | -455.152106 | -455.198576 | 33.909 | C[NH2+]CC(C#N)C([O-])=O | C[NH2+]CC(C#N)C(=O)[O-] | false | CCCC(CC)C(C)C | 128.131 | 26.8264 | -2.93072 | 3 | 1 | |
99,145 | 3.64403 | 0.87912 | 0.81587 | 3.3942 | 80.83 | -0.2354 | 0.0624 | 0.2978 | 1,518.8823 | 0.181785 | -420.433905 | -420.42336 | -420.422416 | -420.47043 | 37.331 | CNC(=O)NC1CC1C | CNC(=O)NC1CC1C | true | CCC(C)CC1CC1C | C1CC1 | 128.175 | 35.1604 | 0.3238 | 1 | 2 |
107,595 | 2.66709 | 1.65277 | 1.17835 | 2.4956 | 73.58 | -0.251 | 0.0226 | 0.2736 | 1,068.2478 | 0.148106 | -439.077002 | -439.068772 | -439.067828 | -439.10972 | 31.121 | COC12CC1COC2=N | COC12CC1COC2=N | true | CCC12CC1CCC2C | N=C1OCC2CC12 | 127.143 | 31.5257 | 0.39897 | 3 | 1 |
87,203 | 4.15636 | 0.84821 | 0.79602 | 2.6978 | 79.39 | -0.2538 | 0.0786 | 0.3324 | 1,489.3232 | 0.180329 | -424.185336 | -424.17556 | -424.174615 | -424.220226 | 36.321 | CC1(CC2CO2)CC1O | CC1(CC2CO2)CC1O | true | CC1CC1(C)CC1CC1 | C1CC1CC1CO1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
24,830 | 2.6819 | 1.65782 | 1.04953 | 4.2566 | 80.28 | -0.2379 | -0.0513 | 0.1866 | 1,074.3028 | 0.115054 | -416.80314 | -416.795776 | -416.794832 | -416.835818 | 27.77 | N=C1C=COC=CC1=N | N=c1ccoccc1=N | false | CC1CCCCCC1C | N=c1ccoccc1=N | 122.127 | 30.4174 | 0.23854 | 3 | 2 |
49,007 | 3.09581 | 1.39189 | 1.12748 | 2.2122 | 66.15 | -0.2736 | -0.0563 | 0.2172 | 1,055.6479 | 0.111729 | -457.78093 | -457.773276 | -457.772332 | -457.813541 | 28.073 | O=CC12CCC1C(=O)O2 | O=CC12CCC1C(=O)O2 | true | CCC12CCC1C(C)C2 | O=C1OC2CCC12 | 126.111 | 27.611 | -0.1091 | 3 | 0 |
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