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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
11,190 | 5.28108 | 1.44463 | 1.2059 | 4.8246 | 55.27 | -0.2869 | -0.0135 | 0.2735 | 915.7375 | 0.085674 | -414.71188 | -414.705162 | -414.704217 | -414.743292 | 23.794 | O=C1NCC(O1)C#N | N#CC1CNC(=O)O1 | false | CCC1CCC(C)C1 | O=C1NCCO1 | 112.088 | 23.8847 | -0.38162 | 3 | 1 |
85,630 | 3.24789 | 1.04866 | 0.86772 | 4.6918 | 88.19 | -0.2586 | -0.0391 | 0.2195 | 1,369.082 | 0.171524 | -366.056279 | -366.047234 | -366.046289 | -366.089927 | 34.115 | CC1CC(=CC1C)C#N | CC1C=C(C#N)CC1C | false | CCC1CC(C)C(C)C1 | C1=CCCC1 | 121.183 | 36.641 | 2.11228 | 1 | 0 |
7,516 | 5.03442 | 1.18985 | 1.13178 | 3.2135 | 69.03 | -0.2714 | 0.0254 | 0.2968 | 1,089.7298 | 0.140545 | -363.867718 | -363.859029 | -363.858085 | -363.900884 | 31.69 | CC1CC1(O)CC#N | CC1CC1(O)CC#N | true | CCCC1(C)CC1C | C1CC1 | 111.144 | 28.9608 | 0.67098 | 2 | 1 |
53,785 | 2.32119 | 1.33497 | 1.16562 | 1.4006 | 60.46 | -0.248 | -0.1195 | 0.1285 | 1,104.0071 | 0.083486 | -493.726212 | -493.71646 | -493.715516 | -493.762445 | 31.458 | CC(=O)C(=O)C(=O)C=O | CC(=O)C(=O)C(=O)C=O | true | CCC(C)C(C)C(C)C | 128.083 | 26.759 | -1.0875 | 4 | 0 | |
44,869 | 3.59878 | 1.68168 | 1.53788 | 3.7609 | 62.75 | -0.263 | 0.003 | 0.266 | 871.4211 | 0.115498 | -457.784588 | -457.778625 | -457.777681 | -457.81484 | 24.637 | O=C1OC2OC1C1CC21 | O=C1OC2OC1C1CC21 | true | CC1CC2CC1C1CC21 | O=C1OC2OC1C1CC21 | 126.111 | 26.35 | -0.0958 | 3 | 0 |
9,324 | 4.07159 | 1.07194 | 0.88262 | 3.9498 | 66.69 | -0.2548 | -0.0212 | 0.2336 | 1,249.2938 | 0.117021 | -399.784802 | -399.775809 | -399.774865 | -399.819495 | 31.095 | OCCNC(=O)C#C | C#CC(=O)NCCO | false | CCCCC(C)CC | 113.116 | 28.9285 | -1.2719 | 2 | 2 | |
104,214 | 2.54653 | 1.24757 | 1.1914 | 1.5819 | 85.4 | -0.2376 | 0.0816 | 0.3191 | 1,238.9632 | 0.203975 | -388.269355 | -388.259518 | -388.258573 | -388.303848 | 37.422 | CCC1(C)OCC11CC1 | CCC1(C)OCC12CC2 | false | CCC1(C)CCC12CC2 | C1CC12COC2 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
99,243 | 4.20492 | 0.84582 | 0.83017 | 1.8687 | 65.93 | -0.2723 | 0.0103 | 0.2827 | 1,457.3523 | 0.132603 | -496.167228 | -496.156986 | -496.156042 | -496.204375 | 33.794 | COC(=O)COC(C)=O | COC(=O)COC(C)=O | true | CCC(C)CCC(C)C | 132.115 | 28.649 | -0.2775 | 4 | 0 | |
62,675 | 2.3356 | 1.6654 | 1.26665 | 0.2688 | 89.67 | -0.1991 | 0.0814 | 0.2805 | 1,136.8442 | 0.204816 | -351.082557 | -351.073416 | -351.072472 | -351.115354 | 36.957 | CC1(C)C2C3CC3C12C | CC1(C)C2C3CC3C21C | false | CC1(C)C2C3CC3C21C | C1C2C1C1CC21 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
110,123 | 2.14482 | 1.3791 | 1.04565 | 1.5642 | 79.67 | -0.222 | 0.0471 | 0.2692 | 1,245.4043 | 0.155496 | -422.94255 | -422.93242 | -422.931476 | -422.977643 | 36.123 | COC1C(OC)C1C#C | C#CC1C(OC)C1OC | false | CCC1C(CC)C1CC | C1CC1 | 126.155 | 33.917 | 0.2794 | 2 | 0 |
737 | 9.32124 | 3.6878 | 2.68634 | 2.3091 | 47.01 | -0.2566 | 0.0134 | 0.27 | 473.5053 | 0.087309 | -281.504745 | -281.499538 | -281.498594 | -281.533357 | 18.13 | CC1=NNC=N1 | Cc1nc[nH]n1 | false | CC1CCCC1 | c1nc[nH]n1 | 83.094 | 21.1197 | 0.11312 | 2 | 1 |
100,789 | 2.98962 | 0.95656 | 0.77222 | 1.0528 | 89.7 | -0.2462 | 0.0885 | 0.3347 | 1,578.3727 | 0.226518 | -389.474881 | -389.463807 | -389.462863 | -389.511381 | 40.605 | COC(C)C(C)C1CC1 | COC(C)C(C)C1CC1 | true | CCC(C)C(C)C1CC1 | C1CC1 | 128.215 | 38.359 | 2.0674 | 1 | 0 |
109,252 | 3.43332 | 1.10746 | 0.94103 | 1.8189 | 84.63 | -0.2331 | 0.0284 | 0.2615 | 1,325.6987 | 0.183371 | -387.098527 | -387.089921 | -387.088977 | -387.132115 | 32.982 | CCC1=CCC2OC2C1 | CCC1=CCC2OC2C1 | true | CCC1CCC2CC2C1 | C1=CCC2OC2C1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
22,203 | 1.99711 | 1.18181 | 0.8894 | 9.2638 | 84.84 | -0.1322 | 0.0199 | 0.152 | 1,407.1269 | 0.180071 | -457.416845 | -457.405957 | -457.405013 | -457.453272 | 38.012 | C[NH2+]CC(COC)=N[O-] | C[NH2+]CC(COC)=N[O-] | true | CCCC(CC)CCC | 132.163 | 35.3944 | -1.2352 | 3 | 1 | |
114,103 | 3.20719 | 1.12107 | 0.98157 | 2.0328 | 83.53 | -0.2094 | 0.0769 | 0.2862 | 1,327.8951 | 0.193015 | -404.306836 | -404.297562 | -404.296618 | -404.340814 | 35.139 | CCN1CC2(C)OCC12 | CCN1CC2(C)OCC12 | true | CCC1CC2(C)CCC12 | C1OC2CNC12 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
41,191 | 2.75587 | 1.74923 | 1.56647 | 1.3222 | 83.04 | -0.2313 | 0.0692 | 0.3006 | 974.1577 | 0.18574 | -386.996494 | -386.989535 | -386.988591 | -387.027352 | 29.775 | C1CC23CC(COC2)C13 | C1OCC23CCC2C1C3 | false | C1CC2CC3(C1)CCC23 | C1OCC23CCC2C1C3 | 124.183 | 34.083 | 1.4329 | 1 | 0 |
52,803 | 1.9124 | 1.27126 | 0.85194 | 1.5095 | 84.86 | -0.2263 | 0.0305 | 0.2568 | 1,387.4133 | 0.131823 | -384.614663 | -384.604485 | -384.60354 | -384.652144 | 36.296 | CC#CC1(O)CC1C#C | C#CC1CC1(O)C#CC | false | CCCC1(C)CC1CC | C1CC1 | 120.151 | 35.3398 | 0.3939 | 1 | 1 |
98,243 | 2.73556 | 1.23546 | 0.86489 | 2.0866 | 75.12 | -0.248 | -0.0064 | 0.2415 | 1,343.4097 | 0.157618 | -456.422418 | -456.411939 | -456.410994 | -456.459307 | 35.994 | CNC(=O)N(C)C(C)=O | CNC(=O)N(C)C(C)=O | true | CCC(C)C(C)C(C)C | 130.147 | 32.8997 | -0.1959 | 2 | 1 | |
50 | 9.17136 | 9.04195 | 4.5531 | 1.8689 | 43.14 | -0.2029 | 0.0499 | 0.2528 | 303.9808 | 0.082433 | -210.101789 | -210.097816 | -210.096872 | -210.12818 | 14.821 | N1C=CC=C1 | c1cc[nH]c1 | false | C1CCCC1 | c1cc[nH]c1 | 67.091 | 20.7927 | 1.0147 | 0 | 1 |
67,553 | 2.58107 | 1.84213 | 1.54169 | 2.6077 | 65.81 | -0.2423 | 0.0128 | 0.2551 | 897.5393 | 0.111991 | -453.8699 | -453.862322 | -453.861377 | -453.901826 | 29.149 | OC12C3OC3C1NC2=N | N=C1NC2C3OC3C12O | false | CC1CC2C3CC3C12C | N=C1NC2C3OC3C12 | 126.115 | 28.2612 | -1.55243 | 3 | 3 |
11,446 | 3.78773 | 1.57358 | 1.2526 | 5.2817 | 57.18 | -0.2599 | 0.0475 | 0.3074 | 944.7529 | 0.120293 | -436.980362 | -436.972886 | -436.971941 | -437.012566 | 26.9 | OCC1COC(=O)N1 | O=C1NC(CO)CO1 | false | CCC1CCC(C)C1 | O=C1NCCO1 | 117.104 | 25.3575 | -0.9129 | 3 | 2 |
127,137 | 4.05695 | 1.15762 | 0.91473 | 5.754 | 65.13 | -0.2388 | 0.0196 | 0.2584 | 1,217.1682 | 0.111726 | -491.095623 | -491.087052 | -491.086108 | -491.129365 | 29.76 | CN(C)C1=NOC(=O)O1 | CN(C)c1noc(=O)o1 | false | CC1CCC(C(C)C)C1 | O=c1ocno1 | 130.103 | 29.366 | -0.3062 | 5 | 0 |
99,352 | 5.59477 | 0.65423 | 0.6177 | 5.6935 | 70.34 | -0.2539 | -0.003 | 0.251 | 1,748.5718 | 0.134661 | -455.172837 | -455.16281 | -455.161866 | -455.209542 | 33.486 | COC(=O)CNCC#N | COC(=O)CNCC#N | true | CCCCCC(C)CC | 128.131 | 30.4987 | -0.72742 | 4 | 1 | |
44,406 | 3.69398 | 1.51097 | 1.48305 | 3.3009 | 74.45 | -0.2358 | -0.0134 | 0.2224 | 925.346 | 0.125765 | -400.652733 | -400.646242 | -400.645298 | -400.683315 | 27.132 | O=C1NC2C3CC12C=C3 | O=C1NC2C3C=CC12C3 | false | CC1CC2C3CCC12C3 | O=C1NC2C3C=CC12C3 | 121.139 | 31.6107 | 0.0609 | 1 | 1 |
74,075 | 2.67163 | 1.49911 | 1.10904 | 3.9481 | 83.27 | -0.2315 | -0.0425 | 0.189 | 1,150.4977 | 0.158718 | -385.928441 | -385.919755 | -385.918811 | -385.961418 | 33.043 | CC1=CC(=O)C2(C)CC12 | CC1=CC(=O)C2(C)CC12 | true | CC1CC(C)C2(C)CC12 | O=C1C=CC2CC12 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
50,641 | 3.03755 | 1.23408 | 0.9055 | 3.6747 | 62.03 | -0.2713 | -0.0517 | 0.2197 | 1,192.8917 | 0.111653 | -494.936392 | -494.9283 | -494.927356 | -494.970179 | 28.466 | O=CC1CC(=O)OCO1 | O=CC1CC(=O)OCO1 | true | CCC1CCCC(C)C1 | O=C1CCOCO1 | 130.099 | 26.513 | -0.5251 | 4 | 0 |
121,993 | 2.36952 | 0.7601 | 0.59828 | 3.4208 | 77.92 | -0.2588 | 0.0068 | 0.2656 | 1,863.4699 | 0.178988 | -461.379832 | -461.368802 | -461.367858 | -461.417657 | 37.284 | COCCC(C)OC=O | COCCC(C)OC=O | true | CCCCC(C)CCC | 132.159 | 33.104 | 0.5844 | 3 | 0 | |
53,008 | 4.01333 | 0.88004 | 0.82073 | 0.2166 | 93.37 | -0.2199 | 0.0608 | 0.2807 | 1,518.6278 | 0.183307 | -349.943508 | -349.934345 | -349.933401 | -349.978961 | 34.19 | CC#CC12CC1CCC2 | CC#CC12CCCC1C2 | false | CCCC12CCCC1C2 | C1CC2CC2C1 | 120.195 | 37.841 | 2.1999 | 0 | 0 |
80,644 | 2.73864 | 1.53217 | 1.20024 | 4.1426 | 80.48 | -0.2322 | 0.0351 | 0.2673 | 1,092.8282 | 0.172859 | -403.162966 | -403.155022 | -403.154078 | -403.195518 | 31.121 | CC1C2CC(C2)N1C=O | CC1C2CC(C2)N1C=O | true | CCC1C2CC(C2)C1C | C1NC2CC1C2 | 125.171 | 33.877 | 0.6255 | 1 | 0 |
42,515 | 3.17245 | 1.24352 | 1.05424 | 4.3458 | 69.42 | -0.2763 | -0.0588 | 0.2175 | 1,123.7568 | 0.099146 | -436.668976 | -436.661001 | -436.660057 | -436.702093 | 28.855 | O=C1C(OC11CC1)C#N | N#CC1OC2(CC2)C1=O | false | CCC1CC2(CC2)C1C | O=C1COC12CC2 | 123.111 | 27.458 | 0.01048 | 3 | 0 |
53,334 | 4.50185 | 0.89813 | 0.8762 | 1.4425 | 84.44 | -0.2318 | 0.0564 | 0.2882 | 1,420.1855 | 0.159743 | -385.846053 | -385.837532 | -385.836588 | -385.881531 | 31.408 | CC#CC1CC2CC1O2 | CC#CC1CC2CC1O2 | true | CCCC1CC2CC1C2 | C1CC2CC1O2 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
23,061 | 3.30985 | 1.08263 | 0.97374 | 0.4842 | 83.31 | -0.2258 | 0.0132 | 0.239 | 1,296.1364 | 0.169567 | -403.085571 | -403.076237 | -403.075293 | -403.12053 | 34.65 | CC(=NO)C12CC1CC2 | CC(=NO)C12CCC1C2 | false | CCC(C)C12CCC1C2 | C1CC2CC12 | 125.171 | 34.6695 | 1.6366 | 2 | 1 |
10,240 | 2.40049 | 2.18 | 1.14584 | 7.6934 | 66.86 | -0.2329 | -0.0319 | 0.201 | 944.3666 | 0.084863 | -373.750386 | -373.742326 | -373.741382 | -373.782735 | 28.883 | NC(=[NH2+])[C-](C#N)C#N | N#C[C-](C#N)C(N)=[NH2+] | false | CCC(CC)C(C)C | 108.104 | 25.5888 | -2.27565 | 2 | 2 | |
12,873 | 2.55741 | 2.27356 | 1.72536 | 0.1346 | 79.82 | -0.2213 | 0.0241 | 0.2455 | 897.2617 | 0.1776 | -311.87667 | -311.868802 | -311.867857 | -311.908145 | 31.028 | CC1C2CC=CC12C | CC1C2CC=CC12C | true | CC1C2CCCC12C | C1=CC2CC2C1 | 108.184 | 34.518 | 2.2185 | 0 | 0 |
126,687 | 3.0935 | 1.25583 | 0.97721 | 4.1536 | 78.07 | -0.2033 | 0.0382 | 0.2415 | 1,238.9855 | 0.160842 | -415.41045 | -415.401181 | -415.400237 | -415.445127 | 32.921 | CCN(C)C1=NC=NN1 | CCN(C)c1ncn[nH]1 | false | CCC(C)C1CCCC1 | c1nc[nH]n1 | 126.163 | 35.3267 | 0.2608 | 3 | 1 |
56,103 | 4.16641 | 0.7953 | 0.67419 | 5.3213 | 65.22 | -0.2745 | -0.0753 | 0.1991 | 1,559.0679 | 0.097114 | -473.864697 | -473.855014 | -473.85407 | -473.902707 | 31.391 | CC(=O)COC(=O)C#N | CC(=O)COC(=O)C#N | true | CCC(C)CCC(C)C | 127.099 | 27.253 | -0.35782 | 4 | 0 | |
52,836 | 2.14932 | 1.08743 | 0.98531 | 0.2071 | 95 | -0.2362 | 0.062 | 0.2982 | 1,438.1235 | 0.2034 | -351.135831 | -351.124956 | -351.124012 | -351.173004 | 39.286 | CC#CC1(C)CCC1C | CC#CC1(C)CCC1C | true | CCCC1(C)CCC1C | C1CCC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
6,591 | 5.97571 | 1.30046 | 1.30038 | 4.571 | 74.73 | -0.3058 | 0.0285 | 0.3343 | 990.2457 | 0.143055 | -326.704911 | -326.697639 | -326.696695 | -326.736109 | 28.183 | CC12CC(C1)(C2)C#N | CC12CC(C#N)(C1)C2 | false | CCC12CC(C)(C1)C2 | C1C2CC1C2 | 107.156 | 30.004 | 1.70018 | 1 | 0 |
77,112 | 3.10116 | 1.19322 | 0.97955 | 2.299 | 76.25 | -0.2342 | 0.0188 | 0.253 | 1,219.7007 | 0.133108 | -421.74614 | -421.737295 | -421.736351 | -421.779861 | 33.353 | OC1C(OC11CC1)C#C | C#CC1OC2(CC2)C1O | false | CCC1CC2(CC2)C1C | C1CC2(CC2)O1 | 124.139 | 31.6778 | -0.0881 | 2 | 1 |
23,571 | 3.0849 | 1.53003 | 1.33928 | 3.131 | 71.95 | -0.2418 | 0.017 | 0.2588 | 979.2499 | 0.126063 | -433.931244 | -433.92429 | -433.923346 | -433.962508 | 28.111 | ON=C1C2NC1C1NC21 | ON=C1C2NC1C1NC21 | true | CCC1C2CC1C1CC21 | N=C1C2NC1C1NC21 | 125.131 | 30.6449 | -1.489 | 4 | 3 |
32,711 | 6.39557 | 0.81721 | 0.72793 | 5.2937 | 83.66 | -0.1932 | -0.0129 | 0.1803 | 1,499.4096 | 0.125139 | -434.103811 | -434.09504 | -434.094096 | -434.138714 | 30.103 | CNC=NC1=CN=CO1 | CNC=Nc1cnco1 | false | CCCCC1CCCC1 | c1cocn1 | 125.131 | 33.7147 | 0.5538 | 3 | 1 |
84,307 | 2.19845 | 1.72065 | 1.04312 | 3.4885 | 75.28 | -0.2441 | -0.0567 | 0.1874 | 1,119.0321 | 0.135004 | -421.871136 | -421.862722 | -421.861778 | -421.904643 | 30.916 | CC1C=CC(=O)C1C=O | CC1C=CC(=O)C1C=O | true | CCC1C(C)CCC1C | O=C1C=CCC1 | 124.139 | 32.865 | 0.5765 | 2 | 0 |
39,052 | 2.35217 | 1.91585 | 1.28433 | 0.321 | 86.54 | -0.2166 | 0.0181 | 0.2348 | 1,051.3079 | 0.185994 | -349.932819 | -349.92542 | -349.924476 | -349.964127 | 31.189 | C1C2CC=CC3CC3C12 | C1=CC2CC2C2CC2C1 | false | C1CC2CC2C2CC2C1 | C1=CC2CC2C2CC2C1 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
26,712 | 2.36414 | 1.57209 | 0.94832 | 0.9365 | 60.13 | -0.1576 | 0.0461 | 0.2037 | 1,128.7059 | 0.098452 | -510.962266 | -510.952516 | -510.951572 | -510.996277 | 34.612 | OC1=C(O)C(O)=C(O)N1 | Oc1[nH]c(O)c(O)c1O | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 131.087 | 27.4519 | -0.1629 | 4 | 5 |
121,290 | 4.06895 | 0.8465 | 0.73251 | 1.0204 | 88.08 | -0.2418 | 0.0257 | 0.2675 | 1,626.748 | 0.206093 | -388.308233 | -388.298753 | -388.297809 | -388.342995 | 35.558 | CCCC1CC=CCO1 | CCCC1CC=CCO1 | true | CCCC1CCCCC1 | C1=CCOCC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
14,786 | 13.48726 | 0.54793 | 0.53356 | 3.721 | 66.49 | -0.2569 | -0.0275 | 0.2294 | 1,961.669 | 0.15 | -422.062933 | -422.052885 | -422.051941 | -422.099638 | 32.646 | OCCCOCC=O | O=CCOCCCO | false | CCCCCCCC | 118.132 | 28.5858 | -0.4157 | 3 | 1 | |
101,971 | 1.77376 | 1.56645 | 1.14515 | 2.0625 | 76.42 | -0.2559 | -0.0609 | 0.195 | 1,160.8999 | 0.130777 | -421.803688 | -421.793485 | -421.792541 | -421.838899 | 35.785 | CCC(C=O)(C=O)C#C | C#CC(C=O)(C=O)CC | false | CCC(CC)(CC)CC | 124.139 | 33.685 | 0.4138 | 2 | 0 | |
36,765 | 6.54185 | 0.49486 | 0.46273 | 5.6083 | 78.61 | -0.2999 | -0.0679 | 0.2319 | 2,135.6153 | 0.087497 | -415.578234 | -415.569043 | -415.568098 | -415.613929 | 30.127 | N#CCOCC#CC#N | N#CC#CCOCC#N | false | CCCCCCCCC | 120.111 | 29.821 | 0.05356 | 3 | 0 | |
54,169 | 2.40272 | 1.45104 | 1.09409 | 7.2294 | 71.12 | -0.2458 | 0.0052 | 0.251 | 1,115.5278 | 0.124449 | -434.095901 | -434.086826 | -434.085881 | -434.129751 | 33.556 | NC(=O)C1(N)CC1C#N | N#CC1CC1(N)C(N)=O | false | CCC1CC1(C)C(C)C | C1CC1 | 125.131 | 29.8328 | -1.28732 | 3 | 2 |
104,438 | 2.85971 | 1.17622 | 1.06144 | 2.5407 | 81.21 | -0.2402 | 0.0701 | 0.3103 | 1,260.8525 | 0.206502 | -425.434666 | -425.425265 | -425.424321 | -425.468178 | 36.547 | CC1(CO)CCCOC1 | CC1(CO)CCCOC1 | true | CCC1(C)CCCCC1 | C1CCOCC1 | 130.187 | 35.2458 | 0.7954 | 2 | 1 |
102,712 | 3.21016 | 0.99556 | 0.8258 | 1.1264 | 81.72 | -0.241 | 0.0128 | 0.2538 | 1,455.4997 | 0.181173 | -420.366829 | -420.356416 | -420.355471 | -420.403282 | 36.335 | COC(CC1CN1)=NC | CN=C(CC1CN1)OC | false | CCC(CC)CC1CC1 | C1CN1 | 128.175 | 36.7757 | 0.023 | 3 | 1 |
22,403 | 5.7922 | 0.62801 | 0.60219 | 1.0243 | 87.18 | -0.243 | 0.0063 | 0.2493 | 1,849.433 | 0.145019 | -401.874562 | -401.86462 | -401.863676 | -401.912046 | 34.766 | CC#CC1CC(C1)=NO | CC#CC1CC(=NO)C1 | false | CCCC1CC(CC)C1 | N=C1CCC1 | 123.155 | 35.3955 | 1.2499 | 2 | 1 |
38,142 | 2.84609 | 1.882 | 1.37019 | 2.6212 | 71.75 | -0.2458 | -0.0138 | 0.232 | 940.4834 | 0.13834 | -421.791536 | -421.784739 | -421.783794 | -421.82309 | 26.835 | C1OC2C=CC3OC3C12 | C1=CC2OC2C2COC12 | false | C1CC2CC2C2CCC12 | C1=CC2OC2C2COC12 | 124.139 | 31.031 | 0.3386 | 2 | 0 |
33,652 | 2.96917 | 1.52828 | 1.50662 | 1.7187 | 79.36 | -0.2196 | 0.0175 | 0.2372 | 968.2907 | 0.137444 | -380.75238 | -380.745306 | -380.744362 | -380.783591 | 28.946 | C#CC12C3CN1CC2N3 | C#CC12C3CN1CC2N3 | true | CCC12C3CC1CC2C3 | C1C2NC3CN1C23 | 120.155 | 33.8487 | -0.972 | 2 | 1 |
129,584 | 3.71087 | 1.33691 | 1.07098 | 1.3261 | 71.06 | -0.2613 | -0.0233 | 0.2379 | 1,097.0834 | 0.125954 | -434.052073 | -434.044373 | -434.043428 | -434.084666 | 28.955 | NC1(CC1)C1=NC=NO1 | NC1(c2ncno2)CC1 | false | CC1(C2CCCC2)CC1 | c1noc(C2CC2)n1 | 125.131 | 29.3974 | 0.0174 | 4 | 1 |
5,804 | 3.39057 | 1.32682 | 1.21805 | 14.4177 | 74.01 | -0.17 | -0.0231 | 0.1469 | 1,072.7177 | 0.163277 | -402.176006 | -402.166633 | -402.165689 | -402.209717 | 34.845 | CC(C)([NH3+])CC([O-])=O | CC(C)([NH3+])CC(=O)[O-] | false | CC(C)CC(C)(C)C | 117.148 | 26.5911 | -1.8531 | 2 | 1 | |
40,041 | 3.61476 | 1.42717 | 1.22998 | 1.4466 | 80.65 | -0.2258 | 0.0186 | 0.2444 | 1,066.8516 | 0.160392 | -385.868759 | -385.861421 | -385.860477 | -385.900509 | 29.698 | C1CC11OC2CC=CC12 | C1=CC2C(C1)OC21CC1 | false | C1CC2CC3(CC3)C2C1 | C1=CC2C(C1)OC21CC1 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
79,825 | 2.22886 | 1.96006 | 1.71865 | 0.9998 | 77.53 | -0.1932 | 0.0882 | 0.2814 | 953.0433 | 0.171356 | -403.100679 | -403.092815 | -403.091871 | -403.132343 | 31.781 | CN1C2C3OCC1(C)C23 | CN1C2C3OCC1(C)C32 | false | CC1C2C3CCC1(C)C32 | C1OC2C3NC1C32 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
12,165 | 4.00376 | 1.46843 | 1.13585 | 2.7023 | 59.98 | -0.2727 | -0.0542 | 0.2185 | 968.1109 | 0.094123 | -398.610521 | -398.602812 | -398.601868 | -398.642941 | 27.101 | OC1C(CC1=O)C#N | N#CC1CC(=O)C1O | false | CCC1CC(C)C1C | O=C1CCC1 | 111.1 | 24.7338 | -0.54012 | 3 | 1 |
36,139 | 4.03564 | 1.14278 | 1.02572 | 0.7196 | 72.44 | -0.2319 | 0.0451 | 0.277 | 1,169.9388 | 0.13473 | -421.764622 | -421.75644 | -421.755496 | -421.797582 | 31.106 | C#CCC12CC1OCO2 | C#CCC12CC1OCO2 | true | CCCC12CCCC1C2 | C1OC2CC2O1 | 124.139 | 31.623 | 0.5251 | 2 | 0 |
124,270 | 4.17146 | 1.10925 | 0.88167 | 1.8338 | 71.46 | -0.2252 | -0.0624 | 0.1628 | 1,247.8271 | 0.113863 | -450.182125 | -450.173712 | -450.172768 | -450.215586 | 30.339 | CC(=O)C1=NC(N)=NN1 | CC(=O)c1nc(N)n[nH]1 | false | CC1CCC(C(C)C)C1 | c1nc[nH]n1 | 126.119 | 30.7996 | -0.4105 | 4 | 2 |
51,639 | 4.79834 | 1.00994 | 0.98484 | 4.5029 | 69.61 | -0.2683 | 0.0044 | 0.2727 | 1,220.3404 | 0.136768 | -458.96529 | -458.957847 | -458.956902 | -458.998122 | 28.012 | O=COC1OC2CC1C2 | O=COC1OC2CC1C2 | true | CCCC1CC2CC1C2 | C1OC2CC1C2 | 128.127 | 28.534 | 0.2943 | 3 | 0 |
11,040 | 3.80861 | 1.65717 | 1.38656 | 1.1813 | 74.16 | -0.2494 | 0.0835 | 0.3329 | 969.9154 | 0.177865 | -349.010298 | -349.002456 | -349.001511 | -349.041776 | 31.398 | CC1CCC2(O)CC12 | CC1CCC2(O)CC12 | true | CC1CCC2(C)CC12 | C1CC2CC2C1 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
75,531 | 2.15507 | 1.71936 | 1.01391 | 2.6792 | 75.3 | -0.253 | -0.0133 | 0.2397 | 1,168.5095 | 0.147675 | -439.136331 | -439.127753 | -439.126809 | -439.170001 | 31.565 | CC1=NCCCC(=O)O1 | CC1=NCCCC(=O)O1 | true | CC1CCCCC(C)C1 | O=C1CCCN=CO1 | 127.143 | 33.302 | 0.7418 | 3 | 0 |
77,293 | 3.14271 | 0.91501 | 0.78095 | 1.376 | 76.97 | -0.2484 | -0.0316 | 0.2168 | 1,454.0841 | 0.156268 | -423.045767 | -423.036118 | -423.035174 | -423.081577 | 34.05 | CC1C(CC=O)CC1=O | CC1C(=O)CC1CC=O | false | CCCC1CC(C)C1C | O=C1CCC1 | 126.155 | 32.959 | 0.8005 | 2 | 0 |
92,428 | 2.59034 | 1.58376 | 1.46959 | 2.5249 | 74.22 | -0.2284 | -0.0211 | 0.2072 | 1,008.4356 | 0.160964 | -423.048571 | -423.040844 | -423.0399 | -423.080696 | 30.222 | CC1CC2COC1C2=O | CC1CC2COC1C2=O | true | CC1CC2CCC1C2C | O=C1C2CCC1OC2 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
129,467 | 4.85816 | 0.97099 | 0.82733 | 5.1163 | 63.22 | -0.2633 | -0.0326 | 0.2307 | 1,286.144 | 0.100419 | -470.016881 | -470.008597 | -470.007653 | -470.051393 | 28.977 | NC(=O)CC1=CON=N1 | NC(=O)Cc1conn1 | false | CC(C)CC1CCCC1 | c1conn1 | 127.103 | 27.1964 | -0.9026 | 4 | 1 |
112,261 | 2.45063 | 1.10978 | 0.82716 | 3.7041 | 83.65 | -0.2407 | 0.0377 | 0.2784 | 1,471.6749 | 0.193283 | -404.386584 | -404.37633 | -404.375386 | -404.422303 | 37.053 | CCC1NC(=O)C1CC | CCC1NC(=O)C1CC | true | CCC1CC(C)C1CC | O=C1CCN1 | 127.187 | 36.0027 | 0.921 | 1 | 1 |
59,570 | 2.87975 | 1.22403 | 1.0727 | 2.3782 | 81.25 | -0.2343 | 0.0729 | 0.3071 | 1,234.7167 | 0.195523 | -404.337609 | -404.328736 | -404.327792 | -404.371104 | 34.854 | CC(O)C1CC2NC2C1 | CC(O)C1CC2NC2C1 | true | CC(C)C1CC2CC2C1 | C1CC2NC2C1 | 127.187 | 35.1165 | 0.1176 | 2 | 2 |
55,553 | 3.33772 | 1.09355 | 0.86449 | 3.1912 | 68.62 | -0.254 | -0.0026 | 0.2514 | 1,285.934 | 0.124812 | -471.226176 | -471.217334 | -471.21639 | -471.260491 | 32.003 | NC(=O)NC(=N)C1CO1 | N=C(NC(N)=O)C1CO1 | false | CC(C)CC(C)C1CC1 | C1CO1 | 129.119 | 30.1858 | -0.96923 | 3 | 3 |
82,813 | 2.39543 | 1.96846 | 1.5198 | 2.2001 | 73.79 | -0.2421 | 0.0659 | 0.308 | 953.1588 | 0.15992 | -422.982314 | -422.974823 | -422.973878 | -423.013769 | 30.578 | CC12CC3OC(C1O)C23 | CC12CC3OC(C1O)C32 | false | CC1C2CC3CC1(C)C32 | C1C2CC3OC1C23 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
74,668 | 3.29133 | 1.66051 | 1.30103 | 0.3955 | 87.56 | -0.1854 | -0.0137 | 0.1717 | 1,022.4719 | 0.160568 | -348.699112 | -348.691831 | -348.690887 | -348.730381 | 29.848 | CC1=CC2C3CC=C1C23 | CC1=CC2C3CC=C1C23 | true | CC1CC2C3CCC1C32 | C1=CC2C3CC=C1C23 | 118.179 | 36.927 | 2.1386 | 0 | 0 |
13,551 | 3.70458 | 1.40115 | 1.12784 | 2.4662 | 69.9 | -0.2407 | 0.0222 | 0.2629 | 1,058.781 | 0.142186 | -360.010283 | -360.001634 | -360.00069 | -360.043535 | 31.066 | CN1CC1C(N)C#N | CN1CC1C(N)C#N | true | CCC(C)C1CC1C | C1CN1 | 111.148 | 30.0064 | -0.84872 | 3 | 1 |
21,249 | 3.6663 | 1.93697 | 1.27768 | 2.6157 | 54.84 | -0.219 | -0.0278 | 0.1912 | 873.9697 | 0.082132 | -451.752171 | -451.744667 | -451.743722 | -451.784379 | 25.894 | COC1=C(O)N=NO1 | COc1onnc1O | false | CCC1CCCC1C | c1conn1 | 116.076 | 22.5148 | -0.2162 | 5 | 1 |
22,858 | 2.27274 | 1.73936 | 0.99131 | 2.9987 | 75.01 | -0.2088 | -0.0659 | 0.1429 | 1,125.9676 | 0.112152 | -453.949163 | -453.940647 | -453.939703 | -453.982256 | 31.179 | CC1=CNC(=O)C1=NO | CC1=CNC(=O)C1=NO | true | CCC1C(C)CCC1C | N=C1C=CNC1=O | 126.115 | 31.1212 | -0.1498 | 3 | 2 |
51,635 | 4.18892 | 1.00693 | 0.99637 | 2.8564 | 76.82 | -0.2298 | 0.0284 | 0.2582 | 1,249.6728 | 0.162331 | -419.193333 | -419.185637 | -419.184693 | -419.226566 | 29.631 | O=CNC1CN2CC1C2 | O=CNC1CN2CC1C2 | true | CCCC1CC2CC1C2 | C1CN2CC1C2 | 126.159 | 32.9177 | -0.9536 | 2 | 1 |
80,541 | 2.70686 | 1.56098 | 1.32354 | 2.9434 | 67.52 | -0.2386 | -0.0195 | 0.2191 | 993.4509 | 0.137087 | -458.957511 | -458.949963 | -458.949019 | -458.989174 | 30.219 | OC1C2CC(O)C1C2=O | O=C1C2CC(O)C1C2O | false | CC1CC2C(C)C1C2C | O=C1C2CCC1C2 | 128.127 | 28.6176 | -1.073 | 3 | 2 |
8,659 | 2.51149 | 1.76135 | 1.38145 | 3.3792 | 66.04 | -0.2554 | -0.0515 | 0.2039 | 964.4954 | 0.127884 | -379.925449 | -379.916146 | -379.915202 | -379.95972 | 32.01 | CNC(C)(C=O)C#N | CNC(C)(C#N)C=O | false | CCC(C)(CC)CC | 112.132 | 29.1417 | -0.31302 | 3 | 1 | |
45,501 | 4.01256 | 1.36385 | 1.12418 | 3.1787 | 72.94 | -0.2564 | -0.0125 | 0.244 | 1,059.6945 | 0.126401 | -437.902064 | -437.895066 | -437.894121 | -437.933799 | 27.022 | N=C1CC2=CCOC2O1 | N=C1CC2=CCOC2O1 | true | CC1CC2CCCC2C1 | N=C1CC2=CCOC2O1 | 125.127 | 31.2517 | 0.66667 | 3 | 1 |
60,810 | 2.29972 | 1.60135 | 1.16707 | 3.444 | 71.77 | -0.2246 | 0.0137 | 0.2383 | 1,113.1952 | 0.15908 | -456.379665 | -456.370305 | -456.369361 | -456.413721 | 34.338 | CC(N(C)C=[NH2+])C([O-])=O | CC(C(=O)[O-])N(C)C=[NH2+] | false | CCC(C)C(C)C(C)C | 130.147 | 30.2214 | -3.156 | 2 | 1 | |
56,012 | 3.91806 | 0.99584 | 0.91436 | 2.59 | 74.25 | -0.2516 | 0.0135 | 0.2651 | 1,316.5235 | 0.148583 | -439.145799 | -439.13712 | -439.136175 | -439.180213 | 31.926 | NC(=O)OC1CCC=C1 | NC(=O)OC1C=CCC1 | false | CC(C)CC1CCCC1 | C1=CCCC1 | 127.143 | 32.8304 | 0.8003 | 2 | 1 |
133,040 | 4.83486 | 0.95075 | 0.80031 | 2.9564 | 80.99 | -0.1915 | -0.0016 | 0.1899 | 1,363.2912 | 0.1369 | -426.035368 | -426.02733 | -426.026385 | -426.06795 | 30.861 | CNC1=CC=C(F)C=C1 | CNc1ccc(F)cc1 | false | CCC1CCC(C)CC1 | c1ccccc1 | 125.146 | 35.9467 | 1.8674 | 1 | 1 |
17,178 | 3.86743 | 1.97153 | 1.64742 | 1.0965 | 72.18 | -0.2457 | 0.0979 | 0.3436 | 851.5181 | 0.154057 | -347.719704 | -347.712678 | -347.711734 | -347.750895 | 27.378 | COC12CC3C1CC23 | COC12CC3C1CC32 | false | CCC12CC3C1CC32 | C1C2C3CC2C13 | 110.156 | 29.444 | 1.0412 | 1 | 0 |
64,133 | 3.22807 | 1.09584 | 1.02335 | 4.4751 | 78.66 | -0.2782 | 0.0153 | 0.2935 | 1,258.3942 | 0.170759 | -403.174729 | -403.16556 | -403.164616 | -403.209048 | 34.344 | CC1(C)COC(C1)C#N | CC1(C)COC(C#N)C1 | false | CCC1CCC(C)(C)C1 | C1CCOC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
102,683 | 2.66193 | 0.80738 | 0.67459 | 5.5841 | 76.59 | -0.2668 | 0.0383 | 0.3051 | 1,665.7032 | 0.169128 | -440.288414 | -440.277875 | -440.276931 | -440.325092 | 36.57 | COC(CO)CCC#N | COC(CO)CCC#N | true | CCCCC(CC)CC | 129.159 | 32.7298 | 0.29748 | 3 | 1 | |
83,252 | 1.80178 | 1.71123 | 1.51669 | 1.6076 | 77.27 | -0.2396 | 0.0672 | 0.3068 | 1,075.6932 | 0.182554 | -424.220108 | -424.210875 | -424.209931 | -424.253538 | 35.706 | CC1C2CCC(O)C12O | CC1C2CCC(O)C12O | true | CC1CCC2C(C)C12C | C1CC2CC2C1 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
43,032 | 2.95921 | 1.67416 | 1.2217 | 2.955 | 74.3 | -0.2495 | -0.0223 | 0.2273 | 983.0739 | 0.100338 | -399.46898 | -399.461813 | -399.460869 | -399.500546 | 27.727 | O=C1C2CC3N2C13C#C | C#CC12C(=O)C3CC1N32 | false | CCC12C(C)C3CC1C32 | O=C1C2CC3C1N23 | 119.123 | 30.603 | -0.6024 | 2 | 0 |
92,530 | 2.20407 | 1.66485 | 1.35929 | 1.7027 | 83.6 | -0.2526 | 0.0594 | 0.312 | 1,102.0311 | 0.207333 | -388.295403 | -388.286566 | -388.285622 | -388.328416 | 35.013 | CC1C2CCC2CC1O | CC1C(O)CC2CCC21 | false | CC1CC2CCC2C1C | C1CC2CCC2C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
78,291 | 2.78552 | 1.31343 | 1.08271 | 1.5803 | 75.69 | -0.2021 | 0.0678 | 0.27 | 1,183.8781 | 0.156882 | -422.943049 | -422.934196 | -422.933252 | -422.975781 | 34.937 | CC1C2C1C1(O)CC21O | CC1C2C1C1(O)CC21O | true | CC1C2C1C1(C)CC21C | C1C2C1C1CC21 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
131,961 | 2.77215 | 1.60083 | 1.02118 | 1.1757 | 63.78 | -0.3003 | -0.0937 | 0.2067 | 1,057.5546 | 0.088567 | -489.798143 | -489.790627 | -489.789682 | -489.830742 | 26.745 | CC1=NOC=C1N(=O)=O | Cc1nocc1[N+](=O)[O-] | false | CC(C)C1CCCC1C | c1cnoc1 | 128.087 | 27.8944 | 0.89122 | 4 | 0 |
79,132 | 2.20415 | 2.09782 | 1.33945 | 0.7012 | 90.28 | -0.1937 | -0.0222 | 0.1715 | 1,041.9846 | 0.182219 | -349.865347 | -349.857275 | -349.856331 | -349.897237 | 32.921 | CC1C2C3CC(C)=C1C23 | CC1=C2C(C)C3C(C1)C23 | false | CC1CC2C3C(C)C1C23 | C1=C2CC3C(C1)C23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
4,790 | 6.45564 | 1.30306 | 1.10156 | 3.6378 | 64.53 | -0.1712 | 0.0591 | 0.2304 | 1,037.3392 | 0.120237 | -396.013551 | -396.005634 | -396.00469 | -396.04575 | 29.007 | CNC1=NC(O)=CN1 | CNc1nc(O)c[nH]1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 113.12 | 29.7992 | 0.157 | 3 | 3 |
105,695 | 2.59954 | 1.10527 | 0.90963 | 4.3151 | 78.2 | -0.2482 | 0.0316 | 0.2798 | 1,356.3565 | 0.168833 | -440.250096 | -440.24021 | -440.239266 | -440.285714 | 35.383 | COC1(COC=N)CC1 | COC1(COC=N)CC1 | true | CCCCC1(CC)CC1 | C1CC1 | 129.159 | 33.7097 | 0.78907 | 3 | 1 |
64,913 | 1.9939 | 1.80373 | 1.13871 | 5.0602 | 70.99 | -0.2688 | -0.0457 | 0.2231 | 1,079.3136 | 0.120776 | -437.889303 | -437.879821 | -437.878877 | -437.923386 | 33.939 | CC1(CC1(O)C#N)C=O | CC1(C=O)CC1(O)C#N | false | CCC1(C)CC1(C)CC | C1CC1 | 125.127 | 29.3508 | -0.15002 | 3 | 1 |
56,292 | 4.83164 | 0.5413 | 0.53817 | 3.3607 | 83.56 | -0.2444 | 0.0321 | 0.2765 | 2,089.8309 | 0.168069 | -403.156254 | -403.145204 | -403.14426 | -403.195368 | 37.859 | CC(=O)NCCCC#C | C#CCCCNC(C)=O | false | CCCCCCC(C)C | 125.171 | 36.7507 | 0.5359 | 1 | 1 | |
133,015 | 5.01069 | 1.00839 | 0.84382 | 2.6837 | 76.59 | -0.1989 | -0.0597 | 0.1392 | 1,277.9204 | 0.112852 | -458.114285 | -458.10624 | -458.105296 | -458.147559 | 29.2 | CN=C1NC=C(F)C=N1 | CN=c1ncc(F)c[nH]1 | false | CCC1CCC(C)CC1 | N=c1nccc[nH]1 | 127.122 | 30.0327 | 0.0793 | 2 | 1 |
81,643 | 2.67891 | 1.64649 | 1.48302 | 1.4626 | 71.54 | -0.2386 | 0.0113 | 0.2499 | 983.6748 | 0.148907 | -439.08818 | -439.080453 | -439.079509 | -439.120057 | 30.5 | CC1=NC2CC(O1)C2O | CC1=NC2CC(O1)C2O | true | CC1CC2CC(C1)C2C | C1=NC2CC(C2)O1 | 127.143 | 32.3938 | -0.0632 | 3 | 1 |
49,827 | 2.34062 | 1.55999 | 1.12998 | 4.6107 | 68.04 | -0.2513 | -0.0482 | 0.2031 | 1,068.1696 | 0.111871 | -453.931704 | -453.923563 | -453.922619 | -453.964883 | 29.422 | O=CC1NC(=O)C11CN1 | O=CC1NC(=O)C12CN2 | false | CCC1CC(C)C12CC2 | O=C1NCC12CN2 | 126.115 | 28.7284 | -1.9743 | 3 | 2 |
34,390 | 2.65659 | 1.63179 | 1.31809 | 4.9205 | 73.96 | -0.2667 | -0.0231 | 0.2435 | 996.3953 | 0.125761 | -400.750952 | -400.743621 | -400.742677 | -400.782937 | 27.953 | N#CC12OCC1CC=C2 | N#CC12C=CCC1CO2 | false | CCC12CCCC1CC2 | C1=CC2OCC2C1 | 121.139 | 31.543 | 0.85508 | 2 | 0 |
52,918 | 5.80713 | 0.92987 | 0.90952 | 1.8806 | 84.57 | -0.218 | 0.0199 | 0.2379 | 1,327.6529 | 0.123119 | -363.463358 | -363.455506 | -363.454562 | -363.497139 | 29.028 | CC#CC12C3C4C(C13)N24 | CC#CC12C3C4C(C31)N42 | false | CCCC12C3C4C3C1C42 | C12C3C1N1C2C31 | 117.151 | 32.576 | 0.0745 | 1 | 0 |
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