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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
44,314 | 3.33345 | 1.91483 | 1.42998 | 2.4288 | 72.62 | -0.212 | -0.0141 | 0.1979 | 888.2362 | 0.126103 | -400.650759 | -400.644655 | -400.643711 | -400.681061 | 25.417 | O=C1CN2C3C4CC13C24 | O=C1CN2C3C4CC13C42 | false | CC1CC2C3C4CC13C24 | O=C1CN2C3C4CC13C42 | 121.139 | 29.829 | -0.3582 | 2 | 0 |
8,884 | 3.70708 | 1.15068 | 0.93259 | 2.8175 | 72.23 | -0.2625 | -0.0235 | 0.239 | 1,298.4766 | 0.174298 | -386.171978 | -386.162088 | -386.161144 | -386.207242 | 34.954 | CCC(O)C(=O)CC | CCC(=O)C(O)CC | false | CCC(C)C(C)CC | 116.16 | 31.5958 | 0.7364 | 2 | 1 | |
31,316 | 2.19589 | 1.5181 | 0.92144 | 1.7284 | 79.5 | -0.214 | -0.0197 | 0.1943 | 1,202.5269 | 0.111525 | -420.614705 | -420.606212 | -420.605268 | -420.64845 | 30.995 | OCC1=C(OC=C1)C#C | C#Cc1occc1CO | false | CCC1CCCC1CC | c1ccoc1 | 122.123 | 32.5658 | 0.7532 | 2 | 1 |
101,230 | 4.00841 | 0.82884 | 0.72943 | 0.8104 | 75.39 | -0.2445 | 0.0597 | 0.3042 | 1,586.0755 | 0.180701 | -461.342663 | -461.332533 | -461.331589 | -461.378443 | 36.716 | CC1CC(O1)C(O)CO | CC1CC(C(O)CO)O1 | false | CCC(C)C1CC(C)C1 | C1COC1 | 132.159 | 32.0446 | -0.483 | 3 | 2 |
47,768 | 2.02263 | 1.69681 | 1.23552 | 1.6274 | 74.41 | -0.2434 | -0.0275 | 0.2158 | 1,070.6801 | 0.135615 | -421.811641 | -421.803344 | -421.8024 | -421.844727 | 31.213 | O=C1CCOCC1C#C | C#CC1COCCC1=O | false | CCC1CCCCC1C | O=C1CCOCC1 | 124.139 | 32.766 | 0.2252 | 2 | 0 |
45,103 | 2.61873 | 1.95702 | 1.34768 | 4.6236 | 71.82 | -0.2409 | 0.0312 | 0.2721 | 950.8607 | 0.139338 | -418.005422 | -417.998501 | -417.997557 | -418.036747 | 27.858 | O=C1NC2CC2C2CN12 | O=C1NC2CC2C2CN12 | true | CC1CC2CC2C2CC12 | O=C1NC2CC2C2CN12 | 124.143 | 30.9207 | -0.2177 | 1 | 1 |
1,640 | 4.64127 | 1.99998 | 1.42407 | 1.9489 | 61.09 | -0.2402 | -0.0492 | 0.191 | 841.3689 | 0.123055 | -341.865856 | -341.857456 | -341.856512 | -341.898618 | 29.068 | CN=C(N)C(C)=O | CN=C(N)C(C)=O | true | CCC(C)C(C)C | 100.121 | 28.2274 | -0.4376 | 2 | 1 | |
36,840 | 4.33071 | 1.01361 | 0.9706 | 1.777 | 76.01 | -0.2343 | 0.0881 | 0.3223 | 1,272.988 | 0.158602 | -422.933902 | -422.925889 | -422.924944 | -422.967321 | 30.596 | C(C1CO1)C12CC(C1)O2 | C1OC1CC12CC(C1)O2 | false | C1CC1CC12CC(C1)C2 | C1OC1CC12CC(C1)O2 | 126.155 | 31.195 | 0.7067 | 2 | 0 |
42,388 | 3.4239 | 0.96995 | 0.75583 | 6.102 | 72.32 | -0.2707 | -0.0768 | 0.1939 | 1,372.4741 | 0.074041 | -435.454215 | -435.445186 | -435.444242 | -435.488988 | 31.165 | O=C(NC(=O)C#C)C#C | C#CC(=O)NC(=O)C#C | false | CCC(C)CC(C)CC | 121.095 | 30.8157 | -1.1044 | 2 | 1 | |
54,493 | 2.55314 | 1.61603 | 1.10081 | 2.2793 | 71.39 | -0.2514 | -0.0397 | 0.2116 | 1,078.3835 | 0.122374 | -437.879523 | -437.871 | -437.870056 | -437.913204 | 30.828 | CC(=O)C12NC1CC2=O | CC(=O)C12NC1CC2=O | true | CC(C)C12CC1CC2C | O=C1CC2NC12 | 125.127 | 29.9597 | -0.7412 | 3 | 1 |
185 | 9.03286 | 3.98056 | 2.76298 | 3.2823 | 44.74 | -0.1947 | 0.0288 | 0.2235 | 443.1895 | 0.074595 | -301.367422 | -301.362374 | -301.36143 | -301.395667 | 18.338 | N=C1NC=CO1 | N=c1[nH]cco1 | false | CC1CCCC1 | N=c1[nH]cco1 | 84.078 | 18.9134 | 0.08717 | 2 | 2 |
4,608 | 5.70973 | 1.63264 | 1.2714 | 3.3692 | 67.49 | -0.2002 | -0.0657 | 0.1345 | 886.6245 | 0.097088 | -394.794407 | -394.787627 | -394.786683 | -394.825308 | 25.671 | NC1=COC(=N)C=N1 | N=c1cnc(N)co1 | false | CC1CCC(C)CC1 | N=c1cncco1 | 111.104 | 26.7701 | -0.26373 | 4 | 2 |
68,223 | 3.02783 | 1.67249 | 1.40674 | 1.2259 | 81.29 | -0.2282 | 0.0823 | 0.3105 | 1,015.2619 | 0.184065 | -387.067758 | -387.060285 | -387.059341 | -387.098951 | 31.767 | CC12CC(C1)C1CC1O2 | CC12CC(C1)C1CC1O2 | true | CC12CC3CC3C(C1)C2 | C1C2CC1C1CC1O2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
17,219 | 5.45065 | 1.7183 | 1.55744 | 2.0593 | 72.52 | -0.2362 | 0.033 | 0.2692 | 830.2927 | 0.119321 | -325.421194 | -325.414826 | -325.413882 | -325.451371 | 25.64 | C#CC12CC3CN1C23 | C#CC12CC3CN1C32 | false | CCC12CC3CC1C32 | C1C2CN3C1C23 | 105.14 | 30.165 | 0.0761 | 1 | 0 |
103,570 | 2.29596 | 1.25584 | 1.14226 | 3.2667 | 75.03 | -0.2422 | 0.007 | 0.2491 | 1,224.3067 | 0.169761 | -440.31857 | -440.308692 | -440.307748 | -440.353176 | 36.331 | CCC1(C)OC(=O)C1N | CCC1(C)OC(=O)C1N | true | CCC1(C)CC(C)C1C | O=C1CCO1 | 129.159 | 32.7634 | 0.0392 | 3 | 1 |
20,314 | 6.63815 | 1.31449 | 1.10462 | 3.7361 | 60.99 | -0.2747 | -0.0413 | 0.2334 | 976.9591 | 0.082517 | -377.464262 | -377.457256 | -377.456311 | -377.49617 | 24.957 | C#CCC1=CN=NO1 | C#CCc1cnno1 | false | CCCC1CCCC1 | c1conn1 | 108.1 | 26.835 | 0.2453 | 3 | 0 |
44,514 | 4.66422 | 1.44299 | 1.26013 | 3.6288 | 64.93 | -0.2574 | 0.0414 | 0.2989 | 951.5366 | 0.115908 | -453.921351 | -453.915018 | -453.914074 | -453.952183 | 25.413 | O=C1NC2C3NC2C3O1 | O=C1NC2C3NC2C3O1 | true | CC1CC2C3CC2C3C1 | O=C1NC2C3NC2C3O1 | 126.115 | 27.9044 | -1.1826 | 3 | 2 |
61,415 | 3.22883 | 0.86267 | 0.79299 | 0.6067 | 72.13 | -0.2413 | 0.0303 | 0.2716 | 1,481.725 | 0.157042 | -456.423133 | -456.411938 | -456.410993 | -456.461654 | 38.193 | CC(CC(N)=O)C(N)=O | CC(CC(N)=O)C(N)=O | true | CC(C)CC(C)C(C)C | 130.147 | 32.1698 | -1.0168 | 2 | 2 | |
39,919 | 3.25747 | 1.61317 | 1.40927 | 1.0502 | 76.68 | -0.2364 | -0.0005 | 0.2359 | 968.8015 | 0.150191 | -401.900378 | -401.893563 | -401.892619 | -401.931316 | 28.325 | C1NC11C=CC2CC1O2 | C1=CC2(CN2)C2CC1O2 | false | C1CC2(CC2)C2CC1C2 | C1=CC2(CN2)C2CC1O2 | 123.155 | 33.1517 | 0.0557 | 2 | 1 |
53,351 | 3.34074 | 0.9484 | 0.80106 | 0.2205 | 92.84 | -0.2374 | 0.0249 | 0.2623 | 1,504.8984 | 0.181907 | -349.950165 | -349.940314 | -349.93937 | -349.98655 | 35.597 | CC#CC1CC=CC1C | CC#CC1CC=CC1C | true | CCCC1CCCC1C | C1=CCCC1 | 120.195 | 39.861 | 2.2219 | 0 | 0 |
111,281 | 2.59337 | 1.2684 | 1.0087 | 2.7433 | 81.68 | -0.2352 | 0.0694 | 0.3045 | 1,277.4793 | 0.193416 | -404.305877 | -404.296175 | -404.295231 | -404.340046 | 36.741 | CC1C(CO)N2CC12C | CC1C(CO)N2CC12C | true | CCC1C(C)C2(C)CC12 | C1CN2CC12 | 127.187 | 35.1488 | 0.0713 | 2 | 1 |
6,472 | 3.23226 | 1.48368 | 1.26779 | 2.4545 | 70.54 | -0.2551 | 0.0639 | 0.319 | 1,050.3489 | 0.175639 | -386.13046 | -386.12151 | -386.120566 | -386.163569 | 33.966 | CC1CC(O)(CO)C1 | CC1CC(O)(CO)C1 | true | CCC1(C)CC(C)C1 | C1CCC1 | 116.16 | 30.4336 | 0.1397 | 2 | 2 |
52,408 | 7.79486 | 0.43654 | 0.4302 | 2.8249 | 88.37 | -0.2472 | -0.0186 | 0.2286 | 2,514.8926 | 0.203915 | -388.293578 | -388.283038 | -388.282094 | -388.331134 | 37.049 | O=CCCCCC1CC1 | O=CCCCCC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 126.199 | 37.256 | 2.1557 | 1 | 0 |
120,133 | 3.97836 | 0.92689 | 0.90357 | 2.2511 | 73.54 | -0.2404 | -0.029 | 0.2114 | 1,330.9467 | 0.146881 | -439.042858 | -439.034394 | -439.03345 | -439.076913 | 31.591 | OCCN1C2CC(=O)C12 | O=C1CC2C1N2CCO | false | CCCC1C2CC(C)C12 | O=C1CC2NC12 | 127.143 | 30.9918 | -0.9957 | 3 | 1 |
63,524 | 3.48929 | 1.05927 | 0.95681 | 2.693 | 76.56 | -0.2439 | -0.0277 | 0.2162 | 1,286.7448 | 0.15504 | -423.027749 | -423.018392 | -423.017448 | -423.061948 | 35.079 | CC1(C)OC11CC(=O)C1 | CC1(C)OC12CC(=O)C2 | false | CC1CC2(C1)CC2(C)C | O=C1CC2(CO2)C1 | 126.155 | 32.136 | 0.8969 | 2 | 0 |
10,687 | 2.82161 | 1.8889 | 1.34065 | 5.5392 | 68.65 | -0.2641 | 0.0261 | 0.2902 | 946.9437 | 0.142793 | -360.024718 | -360.016241 | -360.015296 | -360.05738 | 31.284 | CC(N)C1(CN1)C#N | CC(N)C1(C#N)CN1 | false | CCC1(C(C)C)CC1 | C1CN1 | 111.148 | 29.9961 | -0.80082 | 3 | 2 |
129,974 | 3.24808 | 1.48605 | 1.01958 | 5.8384 | 65.12 | -0.2288 | -0.0516 | 0.1772 | 1,054.0395 | 0.090746 | -486.11588 | -486.108002 | -486.107058 | -486.148359 | 29.231 | NC1=NC(=O)NN=C1O | Nc1nc(=O)[nH]nc1O | false | CC1CCC(C)C(C)C1 | O=c1nccn[nH]1 | 128.091 | 28.7299 | -1.5473 | 5 | 3 |
28,935 | 3.16434 | 1.36446 | 1.03228 | 2.4946 | 74.46 | -0.2009 | 0.0447 | 0.2455 | 1,145.4649 | 0.13767 | -418.028249 | -418.020373 | -418.019429 | -418.061513 | 30.023 | OC1=NC=CN1C1CC1 | Oc1nccn1C1CC1 | false | CC1CCCC1C1CC1 | c1cn(C2CC2)cn1 | 124.143 | 32.1628 | 0.9236 | 3 | 1 |
4,095 | 3.5542 | 1.86465 | 1.26704 | 1.987 | 62.74 | -0.2208 | -0.0713 | 0.1495 | 901.7129 | 0.107854 | -415.818992 | -415.811765 | -415.810821 | -415.850718 | 26.516 | ON=C1CNCC1=O | O=C1CNCC1=NO | false | CCC1CCCC1C | N=C1CNCC1=O | 114.104 | 27.0982 | -1.0111 | 4 | 2 |
17,617 | 3.98201 | 1.39715 | 1.14035 | 3.3667 | 74.76 | -0.2326 | 0.0303 | 0.2629 | 1,102.3409 | 0.164818 | -365.079674 | -365.070447 | -365.069502 | -365.114566 | 32.129 | CN(C)C(=O)C1CC1 | CN(C)C(=O)C1CC1 | true | CC(C)C(C)C1CC1 | C1CC1 | 113.16 | 31.418 | 0.4846 | 1 | 0 |
108,431 | 2.28032 | 1.65448 | 1.19837 | 4.0457 | 74.55 | -0.2649 | 0.0121 | 0.277 | 1,104.7414 | 0.159325 | -423.048091 | -423.039622 | -423.038678 | -423.081328 | 31.734 | CCC12CCC1OC2=O | CCC12CCC1OC2=O | true | CCC12CCC1CC2C | O=C1OC2CCC12 | 126.155 | 31.838 | 1.102 | 2 | 0 |
12 | 73.8472 | 11.34793 | 9.83639 | 3.7286 | 21.57 | -0.2543 | 0.0302 | 0.2845 | 145.3078 | 0.045279 | -169.860788 | -169.856903 | -169.855958 | -169.885594 | 10.89 | NC=O | NC=O | true | CCC | 45.041 | 10.2514 | -0.8985 | 1 | 1 | |
66,083 | 2.24065 | 1.38975 | 1.11497 | 4.2876 | 66.76 | -0.2526 | -0.0483 | 0.2043 | 1,115.1229 | 0.110707 | -453.92331 | -453.91439 | -453.913445 | -453.957612 | 31.442 | OC1(CNC1C=O)C#N | N#CC1(O)CNC1C=O | false | CCC1CCC1(C)CC | C1CNC1 | 126.115 | 28.4175 | -1.58822 | 4 | 2 |
8,453 | 4.19498 | 1.7018 | 1.50424 | 1.5149 | 73.16 | -0.217 | 0.0199 | 0.2369 | 906.4066 | 0.153829 | -347.777803 | -347.770426 | -347.769482 | -347.808836 | 29.531 | CC1=CC2(O)CC1C2 | CC1=CC2(O)CC1C2 | true | CC1CC2(C)CC1C2 | C1=CC2CC1C2 | 110.156 | 31.4308 | 1.0874 | 1 | 1 |
19,401 | 3.10089 | 2.16162 | 1.61975 | 1.9261 | 67.66 | -0.2418 | 0.0748 | 0.3166 | 844.032 | 0.142059 | -363.79021 | -363.783005 | -363.78206 | -363.821364 | 27.936 | CC1C2OC2C11CN1 | CC1C2OC2C12CN2 | false | CC1C2CC2C12CC2 | C1NC12CC1OC12 | 111.144 | 28.5587 | -0.2545 | 2 | 1 |
2,352 | 5.66944 | 1.73916 | 1.68232 | 3.4019 | 61.32 | -0.2421 | 0.0292 | 0.2713 | 802.9662 | 0.137487 | -325.804528 | -325.796982 | -325.796038 | -325.837212 | 26.655 | NC(=O)C1CCC1 | NC(=O)C1CCC1 | true | CC(C)C1CCC1 | C1CCC1 | 99.133 | 26.5354 | 0.2718 | 1 | 1 |
131,260 | 3.3466 | 1.65515 | 1.10747 | 3.6557 | 70.14 | -0.187 | 0.0146 | 0.2016 | 997.3757 | 0.103805 | -432.882399 | -432.874791 | -432.873847 | -432.914672 | 28.242 | OC1=CNC2=C1NN=C2 | Oc1c[nH]c2cn[nH]c12 | false | CC1CCC2CCCC12 | c1cc2[nH]ncc2[nH]1 | 123.115 | 32.1092 | 0.5966 | 2 | 3 |
740 | 9.19708 | 3.52282 | 2.58813 | 2.8649 | 47.54 | -0.2618 | -0.0052 | 0.2566 | 487.3888 | 0.085647 | -285.292217 | -285.28705 | -285.286106 | -285.320703 | 18.326 | CC1=NOC=C1 | Cc1ccon1 | false | CC1CCCC1 | c1cnoc1 | 83.09 | 21.24 | 0.98302 | 2 | 0 |
2,665 | 6.61268 | 1.25117 | 1.06593 | 1.8765 | 64.35 | -0.2511 | -0.0171 | 0.234 | 1,063.4638 | 0.124772 | -341.867138 | -341.859401 | -341.858457 | -341.899404 | 26.751 | CCN=CNC=O | CCN=CNC=O | true | CCCCCCC | 100.121 | 28.2327 | -0.2194 | 2 | 1 | |
49,401 | 4.08283 | 1.36977 | 1.25773 | 3.2012 | 74.89 | -0.236 | -0.0159 | 0.2201 | 1,006.9374 | 0.13717 | -384.651428 | -384.64476 | -384.643815 | -384.682837 | 26.888 | O=CC1C2C3C2C2C3C12 | O=CC1C2C3C2C2C1C32 | false | CCC1C2C3C2C2C1C32 | C1C2C3C2C2C1C32 | 120.151 | 30.494 | 0.5531 | 1 | 0 |
132,824 | 2.94643 | 1.51617 | 1.00105 | 5.14 | 75.13 | -0.2675 | -0.0587 | 0.2088 | 1,072.147 | 0.091006 | -423.657643 | -423.650773 | -423.649828 | -423.689141 | 26.012 | FC1=CC=CC=C1C#N | N#Cc1ccccc1F | false | CCC1CCCCC1C | c1ccccc1 | 121.114 | 31.115 | 1.69738 | 1 | 0 |
80,142 | 2.46068 | 1.94242 | 1.51034 | 2.6663 | 72.31 | -0.2153 | -0.0158 | 0.1995 | 912.8482 | 0.12695 | -434.049858 | -434.042434 | -434.04149 | -434.081574 | 28.784 | OC1C2N=CNC=NC12 | OC1C2N=CNC=NC12 | true | CC1C2CCCCCC12 | C1=NC2CC2N=CN1 | 125.131 | 33.7025 | -1.2421 | 4 | 2 |
67,201 | 2.9451 | 1.52575 | 1.25556 | 4.8331 | 76.48 | -0.2494 | 0.0176 | 0.267 | 1,031.8554 | 0.136678 | -380.810512 | -380.802879 | -380.801934 | -380.842565 | 29.424 | CC12C3CN1C(C#N)C23 | CC12C3CN1C(C#N)C32 | false | CCC1C2CC3C1C23C | C1C2C3CN1C23 | 120.155 | 31.492 | 0.21248 | 2 | 0 |
57,980 | 3.2716 | 0.90546 | 0.82926 | 3.8632 | 73.15 | -0.2893 | -0.0071 | 0.2822 | 1,447.0911 | 0.145156 | -439.13549 | -439.125301 | -439.124357 | -439.172931 | 34.819 | CC(C)C(=O)OCC#N | CC(C)C(=O)OCC#N | true | CCCCC(C)C(C)C | 127.143 | 31.41 | 0.70918 | 3 | 0 | |
108,007 | 3.6184 | 1.56585 | 1.41922 | 1.3394 | 73.93 | -0.2243 | 0.0729 | 0.2972 | 967.6917 | 0.148257 | -401.843813 | -401.836686 | -401.835742 | -401.87536 | 28.455 | COC12CC3C1C1C2N31 | COC12CC3C1C1C2N31 | true | CCC12CC3C4C(C31)C42 | C1C2C3C1N1C2C31 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
106,188 | 2.78686 | 1.53639 | 1.37401 | 1.9826 | 70.8 | -0.2075 | 0.0633 | 0.2707 | 1,007.9535 | 0.149308 | -439.024452 | -439.016805 | -439.015861 | -439.056843 | 29.459 | OCC12C3NC1COC23 | OCC12C3COC1C2N3 | false | CCC12C3CCC1C2C3 | C1OC2C3NC1C32 | 127.143 | 29.9705 | -1.2821 | 3 | 2 |
23,279 | 2.85966 | 1.4709 | 1.17373 | 1.5542 | 71.7 | -0.2321 | -0.0127 | 0.2193 | 1,060.4081 | 0.136576 | -455.075664 | -455.067666 | -455.066722 | -455.108155 | 30.991 | ON=C1C2CN2CC1O | ON=C1C(O)CN2CC12 | false | CCC1C(C)CC2CC21 | N=C1CCN2CC12 | 128.131 | 30.5893 | -1.1247 | 4 | 2 |
41,497 | 3.43378 | 1.70393 | 1.43843 | 3.726 | 75.08 | -0.2382 | 0.0123 | 0.2505 | 936.7837 | 0.151408 | -401.913026 | -401.906678 | -401.905734 | -401.943428 | 26.794 | C1OC2=NC3CC(C3)C12 | C1C2CC1C1COC1=N2 | false | C1CC2C1CC1CC2C1 | C1C2CC1C1COC1=N2 | 123.155 | 33.389 | 0.8235 | 2 | 0 |
118,842 | 2.13261 | 0.98722 | 0.81895 | 1.0799 | 90.13 | -0.2322 | 0.0853 | 0.3175 | 1,602.0204 | 0.226291 | -389.477235 | -389.466019 | -389.465075 | -389.513728 | 40.837 | CCCC1(C)CC1OC | CCCC1(C)CC1OC | true | CCCC1(C)CC1CC | C1CC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
43,310 | 2.94954 | 1.82383 | 1.43305 | 4.3499 | 73.49 | -0.2212 | -0.0405 | 0.1807 | 915.2177 | 0.126534 | -400.725248 | -400.718665 | -400.717721 | -400.756203 | 26.561 | O=C1C=CC2C3NC3C12 | O=C1C=CC2C3NC3C12 | true | CC1CCC2C3CC3C12 | O=C1C=CC2C3NC3C12 | 121.139 | 31.8387 | -0.2883 | 2 | 1 |
61,607 | 3.1854 | 0.86378 | 0.7278 | 1.3918 | 89.36 | -0.2272 | 0.0597 | 0.2869 | 1,611.3082 | 0.191537 | -367.151917 | -367.141475 | -367.140531 | -367.187658 | 38.574 | CC(CN1CC1C)C#C | C#CC(C)CN1CC1C | false | CCC(C)CC1CC1C | C1CN1 | 123.199 | 39.032 | 0.9598 | 1 | 0 |
105,113 | 3.32578 | 1.0736 | 0.92328 | 2.5919 | 81.97 | -0.2334 | 0.0642 | 0.2976 | 1,343.2576 | 0.194924 | -404.306274 | -404.296944 | -404.296 | -404.340549 | 35.214 | OCC1(CN1)C1CCC1 | OCC1(C2CCC2)CN1 | false | CCC1(C2CCC2)CC1 | C1CC(C2CN2)C1 | 127.187 | 35.1605 | 0.1208 | 2 | 2 |
99,792 | 2.44763 | 0.98105 | 0.84527 | 4.748 | 78.37 | -0.2464 | 0.0015 | 0.2479 | 1,451.335 | 0.133077 | -417.976726 | -417.965891 | -417.964947 | -418.014042 | 37.115 | CC#CC(O)(CN)C#N | CC#CC(O)(C#N)CN | false | CCCC(C)(CC)CC | 124.143 | 33.0672 | -0.77692 | 3 | 2 | |
104,828 | 1.81052 | 1.56468 | 1.30471 | 3.2414 | 74.49 | -0.2296 | 0.0095 | 0.2391 | 1,152.5768 | 0.170109 | -440.301511 | -440.291775 | -440.290831 | -440.33612 | 35.222 | CCC1(COC1=O)NC | CCC1(NC)COC1=O | false | CCC1(CC)CCC1C | O=C1CCO1 | 129.159 | 33.0407 | -0.0886 | 3 | 1 |
15,967 | 3.15456 | 1.92145 | 1.39175 | 4.376 | 65.29 | -0.2762 | -0.0042 | 0.272 | 889.9691 | 0.118861 | -362.63232 | -362.625048 | -362.624103 | -362.664223 | 26.565 | N#CC1OCC11CC1 | N#CC1OCC12CC2 | false | CCC1CCC12CC2 | C1CC12COC2 | 109.128 | 27.02 | 0.68898 | 2 | 0 |
1,489 | 6.22083 | 1.48091 | 1.32427 | 5.0519 | 62.56 | -0.2582 | -0.0392 | 0.219 | 906.5553 | 0.112923 | -320.770299 | -320.762347 | -320.761402 | -320.802525 | 27.74 | CCN=C(N)C#N | CCN=C(N)C#N | true | CCCC(C)CC | 97.121 | 27.7764 | -0.11292 | 2 | 1 | |
62,956 | 2.10574 | 1.78769 | 1.42293 | 1.4448 | 85.67 | -0.2226 | 0.085 | 0.3076 | 1,075.1869 | 0.193254 | -367.159199 | -367.150328 | -367.149384 | -367.191824 | 35.652 | CC1(C)N2CC2C11CC1 | CC1(C)N2CC2C12CC2 | false | CC1(C)C2CC2C12CC2 | C1C2N1CC21CC1 | 123.199 | 36.24 | 1.243 | 1 | 0 |
29,879 | 3.28414 | 1.40519 | 0.99024 | 5.8924 | 78.27 | -0.1981 | -0.0103 | 0.1878 | 1,140.6275 | 0.126241 | -434.103911 | -434.095805 | -434.09486 | -434.136682 | 30.272 | CN1C=NC(=N)C=C1O | Cn1cnc(=N)cc1O | false | CC1CCC(C)C(C)C1 | N=c1cc[nH]cn1 | 125.131 | 30.7275 | -0.39483 | 4 | 2 |
35,833 | 2.07815 | 1.64483 | 1.03343 | 3.9513 | 79.27 | -0.2558 | -0.0498 | 0.206 | 1,131.5467 | 0.113104 | -379.643519 | -379.635273 | -379.634329 | -379.676876 | 30.212 | C#CC1NCC=C1C#N | C#CC1NCC=C1C#N | true | CCC1CCCC1CC | C1=CCNC1 | 118.139 | 34.3197 | 0.04138 | 2 | 1 |
99,327 | 3.02329 | 0.73548 | 0.64379 | 1.36 | 80.38 | -0.2437 | -0.0224 | 0.2212 | 1,802.4861 | 0.166771 | -440.298338 | -440.287416 | -440.286472 | -440.336795 | 36.939 | CCC(=O)COC=NC | CCC(=O)COC=NC | true | CCCCCC(C)CC | 129.159 | 35.666 | 0.6402 | 3 | 0 | |
73,392 | 2.63142 | 2.09825 | 1.52887 | 1.5177 | 82 | -0.2168 | 0.0063 | 0.2231 | 941.2844 | 0.173376 | -365.974475 | -365.967457 | -365.966512 | -366.0052 | 30.019 | CC12CCN3C1C=CC23 | CC12CCN3C1C=CC32 | false | CC12CCC3C1CCC32 | C1=CC2C3CCN2C13 | 121.183 | 36.146 | 1.019 | 1 | 0 |
99,218 | 4.0668 | 0.81463 | 0.80422 | 1.8575 | 69.02 | -0.2478 | -0.0125 | 0.2353 | 1,511.203 | 0.145189 | -476.289075 | -476.27886 | -476.277916 | -476.325992 | 35.377 | CCC(=O)COC(N)=O | CCC(=O)COC(N)=O | true | CCC(C)CCC(C)C | 131.131 | 30.8334 | 0.0608 | 3 | 1 | |
108,102 | 3.35016 | 1.35685 | 1.31786 | 1.5419 | 84.32 | -0.2311 | 0.0887 | 0.3198 | 1,110.8973 | 0.197405 | -367.223599 | -367.215886 | -367.214941 | -367.255744 | 31.523 | CCC12CC3CC1N2C3 | CCC12CC3CC1N2C3 | true | CCC12CC3CC1C2C3 | C1C2CC3C1N3C2 | 123.199 | 36.24 | 1.243 | 1 | 0 |
102,961 | 2.80311 | 0.82426 | 0.70101 | 2.0582 | 72.02 | -0.2643 | -0.0388 | 0.2256 | 1,577.2534 | 0.130825 | -458.906318 | -458.895923 | -458.894979 | -458.943661 | 35.276 | OCC(OCC=O)C#C | C#CC(CO)OCC=O | false | CCCCC(CC)CC | 128.127 | 31.7228 | -0.804 | 3 | 1 | |
83,453 | 3.03923 | 1.20513 | 1.05368 | 1.6045 | 72.88 | -0.2376 | 0.0416 | 0.2792 | 1,173.3152 | 0.134117 | -421.739658 | -421.731105 | -421.730161 | -421.773048 | 32.413 | OC1C2COC12CC#C | C#CCC12OCC1C2O | false | CCCC12CCC1C2C | C1OC2CC12 | 124.139 | 31.6298 | -0.2306 | 2 | 1 |
44,985 | 3.60822 | 1.18631 | 1.02744 | 2.2763 | 79.34 | -0.245 | -0.0239 | 0.2211 | 1,164.7501 | 0.135082 | -384.680557 | -384.672536 | -384.671592 | -384.71313 | 31.383 | O=C1CC2CC2(C1)C#C | C#CC12CC(=O)CC1C2 | false | CCC12CC(C)CC1C2 | O=C1CC2CC2C1 | 120.151 | 33.614 | 0.9888 | 1 | 0 |
63 | 7.92874 | 3.8272 | 2.82581 | 0.6578 | 51.2 | -0.2589 | 0.0571 | 0.316 | 481.9854 | 0.112471 | -195.186772 | -195.180446 | -195.179502 | -195.215658 | 22.569 | CC(C)C#C | C#CC(C)C | false | CCC(C)C | 68.119 | 23.671 | 1.2756 | 0 | 0 | |
121,178 | 2.33957 | 1.01981 | 0.77422 | 4.5349 | 83.35 | -0.2492 | 0.016 | 0.2652 | 1,527.6008 | 0.183039 | -383.266268 | -383.256603 | -383.255659 | -383.301516 | 34.95 | CCCC1CNC1C#N | CCCC1CNC1C#N | true | CCCC1CCC1CC | C1CNC1 | 124.187 | 35.8017 | 0.89808 | 2 | 1 |
24,175 | 4.05599 | 1.796 | 1.2448 | 5.0595 | 79.05 | -0.2237 | -0.0525 | 0.1711 | 918.4927 | 0.105838 | -395.804017 | -395.798236 | -395.797292 | -395.834017 | 23.562 | C1=CN2C=CC=NC2=N1 | c1cnc2nccn2c1 | false | C1CCC2CCCC2C1 | c1cnc2nccn2c1 | 119.127 | 32.987 | 0.7293 | 3 | 0 |
94,153 | 1.96977 | 1.63394 | 1.25498 | 3.7317 | 68.83 | -0.2854 | -0.028 | 0.2574 | 1,047.9007 | 0.098153 | -436.622494 | -436.613631 | -436.612687 | -436.656645 | 31.565 | OC1COC1(C#C)C#N | C#CC1(C#N)OCC1O | false | CCC1(CC)CCC1C | C1COC1 | 123.111 | 29.1358 | -0.72692 | 3 | 1 |
107,736 | 3.24996 | 1.39882 | 1.26572 | 0.9364 | 85.66 | -0.2067 | -0.0421 | 0.1647 | 1,094.7708 | 0.170735 | -365.893292 | -365.88527 | -365.884326 | -365.925829 | 31.769 | CCC12CC3=CCN1C23 | CCC12CC3=CCN1C32 | false | CCC12CC3CCC1C32 | C1=C2CC3C2N3C1 | 121.183 | 36.216 | 1.1631 | 1 | 0 |
64,927 | 4.04926 | 0.70708 | 0.65981 | 0.1706 | 95.7 | -0.2247 | 0.0535 | 0.2781 | 1,802.1081 | 0.18153 | -349.90879 | -349.899069 | -349.898125 | -349.945044 | 36.004 | CC1(CC1)C#CC1CC1 | CC1(C#CC2CC2)CC1 | false | CC1(CCC2CC2)CC1 | C(#CC1CC1)C1CC1 | 120.195 | 37.841 | 2.1999 | 0 | 0 |
29,163 | 3.23319 | 1.39825 | 0.97746 | 4.3106 | 70.2 | -0.2043 | -0.0459 | 0.1584 | 1,114.2439 | 0.102088 | -473.879899 | -473.872359 | -473.871414 | -473.911689 | 29.226 | NC1=COC(=O)C(O)=C1 | Nc1coc(=O)c(O)c1 | false | CC1CCC(C)C(C)C1 | O=c1cccco1 | 127.099 | 31.0552 | -0.0724 | 4 | 2 |
97,678 | 2.44827 | 0.84582 | 0.70623 | 0.081 | 96.73 | -0.2251 | 0.0575 | 0.2827 | 1,753.3846 | 0.20385 | -351.131322 | -351.120425 | -351.119481 | -351.170133 | 39.214 | CCC#CC1(CC)CC1 | CCC#CC1(CC)CC1 | true | CCCCC1(CC)CC1 | C1CC1 | 122.211 | 40.025 | 2.59 | 0 | 0 |
80,523 | 2.18151 | 1.47206 | 1.21467 | 2.52 | 77.84 | -0.2472 | -0.0253 | 0.2219 | 1,136.2957 | 0.157105 | -423.002615 | -422.993531 | -422.992587 | -423.036212 | 33.652 | CC1C2OC(C)C12C=O | CC1OC2C(C)C12C=O | false | CCC12C(C)CC1C2C | C1OC2CC12 | 126.155 | 31.996 | 0.6087 | 2 | 0 |
123,213 | 10.49076 | 0.38993 | 0.38071 | 3.9056 | 81.68 | -0.2478 | 0.0229 | 0.2707 | 2,709.9522 | 0.181498 | -420.401554 | -420.390577 | -420.389633 | -420.43923 | 37.272 | OCCCCNCC#N | N#CCNCCCCO | false | CCCCCCCCC | 128.175 | 34.8025 | -0.12792 | 3 | 2 | |
78,506 | 2.44474 | 1.57598 | 1.28951 | 0.8684 | 87.2 | -0.1981 | 0.091 | 0.2891 | 1,133.9927 | 0.19334 | -367.154922 | -367.145836 | -367.144892 | -367.187953 | 35.332 | CN1C2C3(C)CC1C23C | CN1C2CC3(C)C1C23C | false | CC1C2CC3(C)C1C23C | C1C2NC3C1C23 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
61,167 | 2.73137 | 0.93526 | 0.85455 | 0.7977 | 94.81 | -0.2569 | 0.0555 | 0.3124 | 1,526.9809 | 0.225106 | -352.335723 | -352.324239 | -352.323294 | -352.371752 | 43.665 | CC(CC#C)C(C)(C)C | C#CCC(C)C(C)(C)C | false | CCCC(C)C(C)(C)C | 124.227 | 42.069 | 2.6919 | 0 | 0 | |
41,687 | 3.85277 | 1.44788 | 1.2389 | 1.4861 | 79.66 | -0.2296 | 0.0184 | 0.248 | 1,038.4854 | 0.162346 | -385.892775 | -385.885906 | -385.884961 | -385.923711 | 28.333 | C1OCC23CC=CC2C13 | C1=CC2C3COCC23C1 | false | C1CC2C3CCCC23C1 | C1=CC2C3COCC23C1 | 122.167 | 33.989 | 1.2089 | 1 | 0 |
5,345 | 6.2481 | 1.58338 | 1.26325 | 2.3272 | 71.58 | -0.2597 | -0.0652 | 0.1945 | 880.1414 | 0.085689 | -340.40165 | -340.395413 | -340.394468 | -340.432031 | 23.273 | C#CC1=NC=NC=C1 | C#Cc1ccncn1 | false | CCC1CCCCC1 | c1cncnc1 | 104.112 | 29.967 | 0.4579 | 2 | 0 |
75,909 | 2.66309 | 1.44263 | 1.13437 | 2.8272 | 74.73 | -0.2404 | -0.0219 | 0.2186 | 1,124.1683 | 0.158456 | -423.043262 | -423.034715 | -423.033771 | -423.076756 | 32.39 | CC1C(=O)CCC11CO1 | CC1C(=O)CCC12CO2 | false | CC1CCC2(CC2)C1C | O=C1CCC2(CO2)C1 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
89,881 | 3.81257 | 0.90708 | 0.83536 | 3.6933 | 79.29 | -0.2254 | -0.0283 | 0.1971 | 1,426.3605 | 0.157911 | -419.157223 | -419.148286 | -419.147342 | -419.191293 | 32.829 | CN1CC2(C1)NC2C=O | CN1CC2(C1)NC2C=O | true | CCC1CC12CC(C)C2 | C1NCC12CN2 | 126.159 | 33.2157 | -1.1587 | 3 | 1 |
82,489 | 3.22636 | 1.48494 | 1.38317 | 1.3991 | 74.17 | -0.2421 | 0.072 | 0.3141 | 999.0367 | 0.159743 | -422.983174 | -422.975377 | -422.974433 | -423.014939 | 31.574 | OC1C2CC3(O)CC1C23 | OC1C2CC3(O)CC1C23 | true | CC1C2CC3(C)CC1C23 | C1C2CC3CC1C23 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
18,557 | 3.56004 | 2.10577 | 1.60778 | 3.6527 | 67.83 | -0.2392 | 0.0142 | 0.2535 | 830.0003 | 0.14509 | -363.895508 | -363.888856 | -363.887912 | -363.926475 | 25.692 | O=C1CC2CCCN12 | O=C1CC2CCCN12 | true | CC1CC2CCCC12 | O=C1CC2CCCN12 | 111.144 | 29.352 | 0.3811 | 1 | 0 |
258 | 7.6927 | 1.90998 | 1.63513 | 3.3205 | 50.52 | -0.2437 | -0.0204 | 0.2232 | 730.3237 | 0.11705 | -307.577822 | -307.570462 | -307.569518 | -307.609331 | 25.112 | CC(O)CC=O | CC(O)CC=O | true | CCCC(C)C | 88.106 | 22.3618 | -0.0438 | 2 | 1 | |
1,723 | 4.04523 | 2.04516 | 1.81928 | 1.3946 | 66.88 | -0.2513 | 0.0706 | 0.3219 | 812.158 | 0.170915 | -310.915445 | -310.907544 | -310.9066 | -310.946988 | 30.006 | CCC1(O)CCC1 | CCC1(O)CCC1 | true | CCC1(C)CCC1 | C1CCC1 | 100.161 | 29.0918 | 1.3114 | 1 | 1 |
35,875 | 2.21012 | 1.7429 | 1.19476 | 3.1115 | 67.83 | -0.2791 | 0.009 | 0.2881 | 1,041.2797 | 0.124567 | -437.872872 | -437.864975 | -437.864031 | -437.906168 | 28.995 | N#CC1OCCC11CO1 | N#CC1OCCC12CO2 | false | CCC1CCCC12CC2 | C1CC2(CO1)CO2 | 125.127 | 28.653 | 0.06788 | 3 | 0 |
98,305 | 2.98806 | 1.06383 | 0.90293 | 2.9777 | 72.42 | -0.2365 | 0.0052 | 0.2417 | 1,347.4121 | 0.159271 | -456.337709 | -456.327852 | -456.326907 | -456.373425 | 34.563 | COC(=O)C(N)C1CN1 | COC(=O)C(N)C1CN1 | true | CCC(C)C(C)C1CC1 | C1CN1 | 130.147 | 31.7821 | -1.5415 | 4 | 2 |
104,045 | 3.25891 | 1.15953 | 1.05495 | 1.4131 | 85.06 | -0.2584 | 0.0731 | 0.3315 | 1,259.2946 | 0.205692 | -388.262432 | -388.253131 | -388.252187 | -388.296363 | 36.086 | CC1(CO)CC2CCC12 | CC1(CO)CC2CCC21 | false | CCC1(C)CC2CCC21 | C1CC2CCC12 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
37,886 | 3.1353 | 2.27624 | 2.20374 | 2.1549 | 60.75 | -0.2369 | 0.0505 | 0.2874 | 721.9446 | 0.116482 | -457.717094 | -457.712173 | -457.711229 | -457.746189 | 21.961 | O1C2C3OC4OC3C2C14 | O1C2OC3C1C1OC2C31 | false | C1C2CC3C1C1CC2C31 | O1C2OC3C1C1OC2C31 | 126.111 | 25.685 | -0.4927 | 3 | 0 |
83,002 | 2.46486 | 1.74241 | 1.54065 | 1.6757 | 80.47 | -0.2458 | 0.0716 | 0.3174 | 999.8092 | 0.1855 | -387.068233 | -387.060779 | -387.059835 | -387.099696 | 30.708 | CC1C2CC3OCC3C12 | CC1C2CC3OCC3C12 | true | CC1C2CC3CCC3C12 | C1C2CC2C2COC12 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
79,186 | 2.59564 | 1.81062 | 1.48545 | 2.1035 | 76.56 | -0.2304 | 0.0584 | 0.2888 | 978.1388 | 0.173099 | -403.115097 | -403.107401 | -403.106456 | -403.146762 | 31.224 | CC1C2CC3C(C1O)N23 | CC1C(O)C2C3CC1N32 | false | CC1C(C)C2C3CC1C32 | C1CC2C3CC1N23 | 125.171 | 32.9908 | -0.1779 | 2 | 1 |
117,984 | 2.61365 | 0.88447 | 0.7989 | 0.9528 | 92.98 | -0.2499 | 0.0756 | 0.3255 | 1,653.6717 | 0.248845 | -390.692007 | -390.680041 | -390.679097 | -390.728751 | 44.359 | COCC(C)C(C)(C)C | COCC(C)C(C)(C)C | true | CCCC(C)C(C)(C)C | 130.231 | 40.495 | 2.315 | 1 | 0 | |
124,987 | 3.10061 | 0.96778 | 0.78246 | 2.9914 | 74.69 | -0.2443 | -0.0059 | 0.2385 | 1,436.4947 | 0.14679 | -439.084667 | -439.075336 | -439.074392 | -439.120091 | 32.679 | CC1=C(CCO)C=NO1 | Cc1oncc1CCO | false | CCCC1CCCC1C | c1cnoc1 | 127.143 | 32.0298 | 0.51782 | 3 | 1 |
48,718 | 3.76303 | 1.34764 | 1.15702 | 4.0921 | 72.35 | -0.2404 | -0.0221 | 0.2184 | 1,053.4582 | 0.138012 | -417.976347 | -417.969204 | -417.96826 | -418.00791 | 28.3 | O=CC12CC3NC3C1N2 | O=CC12CC3NC3C1N2 | true | CCC12CC3CC3C1C2 | C1C2NC2C2NC12 | 124.143 | 31.0474 | -1.36 | 3 | 2 |
106,380 | 3.17887 | 1.41884 | 1.23211 | 1.2676 | 85.19 | -0.2263 | 0.0916 | 0.318 | 1,125.1418 | 0.196204 | -367.16447 | -367.156636 | -367.155692 | -367.196576 | 32.409 | CCC12CC(C1)C1CN21 | CCC12CC(C1)C1CN12 | false | CCC12CC(C1)C1CC12 | C1C2CC1N1CC21 | 123.199 | 36.24 | 1.243 | 1 | 0 |
18,163 | 3.29993 | 1.56924 | 1.37265 | 1.5292 | 74.57 | -0.2309 | 0.0769 | 0.3078 | 1,022.1971 | 0.176616 | -348.966472 | -348.958178 | -348.957234 | -348.999122 | 31.391 | CCC1OC2C(C)C12 | CCC1OC2C(C)C12 | true | CCC1CC2C(C)C12 | C1OC2CC12 | 112.172 | 31.606 | 1.4297 | 1 | 0 |
13,504 | 3.16458 | 1.54341 | 1.20974 | 2.2083 | 71.19 | -0.2484 | 0.0688 | 0.3172 | 1,063.6943 | 0.175715 | -386.12433 | -386.115247 | -386.114303 | -386.157737 | 33.888 | CC(O)C1CCC1O | CC(O)C1CCC1O | true | CC(C)C1CCC1C | C1CCC1 | 116.16 | 30.4116 | 0.1381 | 2 | 2 |
50,893 | 5.00373 | 0.69365 | 0.66002 | 2.8689 | 67.06 | -0.2883 | -0.0141 | 0.2741 | 1,626.0921 | 0.100308 | -470.051203 | -470.042062 | -470.041118 | -470.086975 | 30.554 | N=COC(=O)NCC#N | N#CCNC(=O)OC=N | false | CCCCC(C)CCC | 127.103 | 28.8804 | -0.15675 | 4 | 2 | |
8,623 | 2.35018 | 1.98225 | 1.51447 | 0.8666 | 58.08 | -0.2636 | -0.0713 | 0.1923 | 865.6789 | 0.078681 | -418.442807 | -418.434359 | -418.433415 | -418.476119 | 29.118 | OC(C=O)(C=O)C#C | C#CC(O)(C=O)C=O | false | CCC(C)(CC)CC | 112.084 | 25.9108 | -1.2515 | 3 | 1 |
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