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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6,378 | 4.68371 | 1.07834 | 0.98129 | 2.2656 | 69.89 | -0.2479 | 0.0685 | 0.3164 | 1,273.3787 | 0.163365 | -402.256823 | -402.246801 | -402.245857 | -402.292469 | 34.348 | CNC(=O)OC(C)C | CNC(=O)OC(C)C | true | CCC(C)CC(C)C | 117.148 | 30.6767 | 0.7508 | 2 | 1 | |
27,542 | 4.89133 | 0.99207 | 0.86065 | 1.5332 | 80.99 | -0.1709 | 0.0562 | 0.2271 | 1,337.1435 | 0.149242 | -398.12157 | -398.112971 | -398.112027 | -398.155168 | 32.411 | NC1=CC(=CN1)N1CC1 | Nc1cc(N2CC2)c[nH]1 | false | CC1CCC(C2CC2)C1 | c1cc(N2CC2)c[nH]1 | 123.159 | 37.4181 | 0.4169 | 2 | 2 |
21,039 | 3.73734 | 1.87333 | 1.26102 | 1.1035 | 62.18 | -0.1953 | 0.0118 | 0.2072 | 914.5018 | 0.108357 | -412.042003 | -412.034119 | -412.033175 | -412.074171 | 28.153 | CN1N=C(N)C(O)=N1 | Cn1nc(N)c(O)n1 | false | CC1CC(C)C(C)C1 | c1cn[nH]n1 | 114.108 | 27.0802 | -0.8971 | 5 | 2 |
111,754 | 2.32302 | 1.16673 | 0.93233 | 1.574 | 85.98 | -0.2452 | 0.0704 | 0.3156 | 1,390.3007 | 0.205615 | -388.262031 | -388.252288 | -388.251343 | -388.296849 | 36.761 | CCC1C2CCC12CO | CCC1C2CCC12CO | true | CCC1C2CCC12CC | C1CC2CC12 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
132,430 | 3.21392 | 1.36324 | 0.96285 | 1.457 | 72.72 | -0.2215 | -0.0319 | 0.1896 | 1,135.9905 | 0.113788 | -458.147347 | -458.139683 | -458.138739 | -458.179523 | 29.022 | CC1=CN=C(F)NC1=N | Cc1cnc(F)[nH]c1=N | false | CC1CCC(C)C(C)C1 | N=c1ccnc[nH]1 | 127.122 | 29.1374 | 0.33669 | 2 | 2 |
103,123 | 2.41529 | 1.19239 | 1.00679 | 2.5182 | 77.1 | -0.2502 | 0.0026 | 0.2528 | 1,275.3429 | 0.16823 | -440.283198 | -440.27289 | -440.271945 | -440.318419 | 36.888 | CC1N(C=O)C1(C)CO | CC1N(C=O)C1(C)CO | true | CCC1C(C)C1(C)CC | C1CN1 | 129.159 | 32.8558 | -0.4021 | 2 | 1 |
108,906 | 3.10413 | 0.92618 | 0.74412 | 4.6084 | 79.97 | -0.2346 | -0.0201 | 0.2145 | 1,497.5378 | 0.158169 | -423.043519 | -423.03416 | -423.033216 | -423.078746 | 33.275 | OCC1=CC(CC1)C=O | O=CC1C=C(CO)CC1 | false | CCC1CCC(CC)C1 | C1=CCCC1 | 126.155 | 33.9568 | 0.514 | 2 | 1 |
126,237 | 2.03214 | 1.64338 | 0.96355 | 6.8054 | 73.99 | -0.2719 | -0.0312 | 0.2407 | 1,178.8953 | 0.114113 | -413.011802 | -413.003606 | -413.002662 | -413.045733 | 29 | CCC1=C(N=NN1)C#N | CCc1[nH]nnc1C#N | false | CCC1CCCC1CC | c1c[nH]nn1 | 122.131 | 30.4757 | 0.23878 | 3 | 1 |
120,151 | 2.89794 | 1.02626 | 0.91883 | 1.59 | 79.61 | -0.2426 | 0.0704 | 0.3131 | 1,383.3093 | 0.181805 | -424.175654 | -424.166252 | -424.165308 | -424.210561 | 34.704 | COCC1C2CC(O)C12 | COCC1C2CC(O)C12 | true | CCCC1C2CC(C)C12 | C1CC2CC12 | 128.171 | 32.9698 | 0.2596 | 2 | 1 |
61,506 | 3.93077 | 0.80784 | 0.70642 | 4.6828 | 67.05 | -0.2883 | -0.0653 | 0.2231 | 1,499.8663 | 0.121905 | -475.033761 | -475.024468 | -475.023524 | -475.068557 | 33.038 | OC(CC(O)C#N)C=O | N#CC(O)CC(O)C=O | false | CCC(C)CC(C)CC | 129.115 | 28.3076 | -1.17922 | 4 | 2 | |
7,440 | 2.78979 | 1.48868 | 1.21705 | 3.259 | 74.84 | -0.2402 | 0.0368 | 0.277 | 1,112.4652 | 0.186609 | -366.313498 | -366.303106 | -366.302161 | -366.349016 | 37.09 | CC(C)C(C)C(N)=O | CC(C)C(C)C(N)=O | true | CC(C)C(C)C(C)C | 115.176 | 33.1964 | 0.7638 | 1 | 1 | |
102,758 | 2.72364 | 0.866 | 0.73444 | 2.8525 | 79.43 | -0.2468 | -0.0195 | 0.2273 | 1,597.5063 | 0.180285 | -424.215167 | -424.204892 | -424.203948 | -424.251766 | 36.409 | OCC(CC1CC1)C=O | O=CC(CO)CC1CC1 | false | CCC(CC)CC1CC1 | C1CC1 | 128.171 | 33.9808 | 0.5939 | 2 | 1 |
114,725 | 3.20618 | 1.35191 | 1.05685 | 4.3293 | 71.26 | -0.2565 | -0.0214 | 0.2351 | 1,132.5064 | 0.149137 | -439.090093 | -439.082199 | -439.081254 | -439.122934 | 30.18 | OCC1CC2CN2C1=O | O=C1C(CO)CC2CN12 | false | CCC1CC2CC2C1C | O=C1CCC2CN12 | 127.143 | 30.6938 | -0.7906 | 2 | 1 |
16,191 | 3.26084 | 2.37588 | 1.53981 | 2.9631 | 68.06 | -0.2457 | -0.0529 | 0.1927 | 809.1605 | 0.120692 | -362.674723 | -362.668145 | -362.667201 | -362.70545 | 25.248 | O=C1C=CCC11CN1 | O=C1C=CCC12CN2 | false | CC1CCCC12CC2 | O=C1C=CCC12CN2 | 109.128 | 29.4977 | -0.1426 | 2 | 1 |
49,727 | 2.93383 | 1.20706 | 1.13838 | 3.5688 | 82.07 | -0.2313 | -0.0188 | 0.2125 | 1,167.5771 | 0.160885 | -385.900914 | -385.893008 | -385.892064 | -385.933623 | 30.578 | O=CC1C2CCC=CC12 | O=CC1C2C=CCCC12 | false | CCC1C2CCCCC12 | C1=CC2CC2CC1 | 122.167 | 34.908 | 1.3975 | 1 | 0 |
121,924 | 3.66761 | 0.61073 | 0.55172 | 1.3662 | 89.94 | -0.2614 | 0.0812 | 0.3426 | 2,067.5665 | 0.227346 | -389.479415 | -389.46827 | -389.467326 | -389.516674 | 40.317 | CC(CCCO)C1CC1 | CC(CCCO)C1CC1 | true | CCCCC(C)C1CC1 | C1CC1 | 128.215 | 38.2078 | 1.805 | 1 | 1 |
96,076 | 2.46628 | 1.49126 | 1.09273 | 1.188 | 85.26 | -0.2426 | 0.0795 | 0.3221 | 1,216.726 | 0.206694 | -388.291682 | -388.282722 | -388.281778 | -388.324732 | 35.436 | CC1COCC2(C)CC12 | CC1COCC2(C)CC12 | true | CC1CCCC2(C)CC12 | C1CC2CC2CO1 | 126.199 | 36.197 | 1.6789 | 1 | 0 |
93,711 | 2.45334 | 1.18863 | 1.09041 | 3.9382 | 85.74 | -0.3056 | 0.0419 | 0.3475 | 1,283.5942 | 0.19471 | -367.25889 | -367.249316 | -367.248372 | -367.293532 | 36.08 | CC1CCC(C)(C1)C#N | CC1CCC(C)(C#N)C1 | false | CCC1(C)CCC(C)C1 | C1CCCC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
45,137 | 2.7162 | 1.59134 | 1.15494 | 4.0792 | 78.76 | -0.2281 | -0.0312 | 0.1969 | 1,074.1382 | 0.150471 | -401.970347 | -401.962692 | -401.961748 | -402.002758 | 29.948 | O=C1NC2CC2CC=C1 | O=C1C=CCC2CC2N1 | false | CC1CCCC2CC2C1 | O=C1C=CCC2CC2N1 | 123.155 | 33.7947 | 0.451 | 1 | 1 |
19,594 | 4.18173 | 2.01813 | 1.88048 | 1.4456 | 62.57 | -0.2473 | 0.0747 | 0.322 | 754.0512 | 0.132237 | -383.680112 | -383.674071 | -383.673127 | -383.709827 | 25.204 | OC1C2CC1C1OC21 | OC1C2CC1C1OC21 | true | CC1C2CC1C1CC21 | C1C2CC1C1OC21 | 112.128 | 26.2648 | -0.2356 | 2 | 1 |
107,652 | 3.16942 | 1.30505 | 1.07311 | 2.113 | 77.33 | -0.233 | 0.0163 | 0.2493 | 1,156.0442 | 0.159607 | -423.001568 | -422.993166 | -422.992222 | -423.034543 | 32.161 | OCC12CC1OCC=C2 | OCC12C=CCOC1C2 | false | CCC12CCCCC1C2 | C1=CC2CC2OC1 | 126.155 | 33.0158 | 0.3238 | 2 | 1 |
59,003 | 3.85699 | 1.1539 | 0.9655 | 1.8243 | 76.34 | -0.2117 | 0.0246 | 0.2364 | 1,246.388 | 0.159784 | -419.204606 | -419.195994 | -419.195049 | -419.237945 | 33.214 | CC(O)C1=NC2CC2N1 | CC(O)C1=NC2CC2N1 | true | CC(C)C1CC2CC2C1 | C1=NC2CC2N1 | 126.159 | 34.4445 | -0.4902 | 3 | 2 |
117,789 | 2.21901 | 1.05327 | 0.89813 | 4.7158 | 83.95 | -0.2269 | 0.0359 | 0.2628 | 1,455.3206 | 0.192976 | -400.51985 | -400.508805 | -400.507861 | -400.555913 | 39.591 | CNCC(C)(NC)C#N | CNCC(C)(C#N)NC | false | CCCC(C)(CC)CC | 127.191 | 37.0044 | -0.29252 | 3 | 2 | |
107,504 | 2.30723 | 1.41266 | 0.97995 | 1.9728 | 82.69 | -0.2469 | 0.0261 | 0.2729 | 1,278.98 | 0.169545 | -403.123069 | -403.113628 | -403.112684 | -403.15772 | 34.361 | CCC12CC1OC2=NC | CCC12CC1OC2=NC | true | CCC1CC2CC12CC | N=C1OC2CC12 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
86,465 | 1.77878 | 1.55877 | 0.88587 | 1.6427 | 82.84 | -0.2464 | 0.0793 | 0.3256 | 1,374.4281 | 0.205317 | -425.451335 | -425.441669 | -425.440725 | -425.485178 | 37.421 | CC1CC(O)CC(C)O1 | CC1CC(O)CC(C)O1 | true | CC1CC(C)CC(C)C1 | C1CCOCC1 | 130.187 | 35.2498 | 0.9347 | 2 | 1 |
95,305 | 2.64935 | 1.6932 | 1.46725 | 1.5207 | 76.16 | -0.2476 | 0.0775 | 0.3251 | 1,010.7981 | 0.185711 | -424.251454 | -424.243842 | -424.242898 | -424.283136 | 30.849 | CC1CCC2OCC1O2 | CC1CCC2OCC1O2 | true | CC1CCC2CCC1C2 | C1CC2COC(C1)O2 | 128.171 | 33.011 | 1.1578 | 2 | 0 |
128,381 | 2.7996 | 1.28952 | 0.88863 | 5.4241 | 67.65 | -0.2535 | -0.0886 | 0.1649 | 1,223.5375 | 0.099896 | -469.959505 | -469.951096 | -469.950151 | -469.993122 | 29.041 | CNC1=NON=C1C=O | CNc1nonc1C=O | false | CCC1CCCC1CC | c1cnon1 | 127.103 | 29.2322 | -0.0762 | 5 | 1 |
122,524 | 3.71434 | 0.63204 | 0.5872 | 0.8696 | 91.19 | -0.2398 | 0.0926 | 0.3324 | 2,064.0767 | 0.226861 | -389.479477 | -389.468338 | -389.467394 | -389.516969 | 39.897 | CCCOC1CC1CC | CCCOC1CC1CC | true | CCCCC1CC1CC | C1CC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
91,204 | 2.07277 | 1.63935 | 1.59426 | 1.8626 | 71.73 | -0.2302 | -0.0288 | 0.2014 | 1,004.28 | 0.145808 | -439.055393 | -439.046653 | -439.045708 | -439.088825 | 32.699 | CC12C(O)CN1CC2=O | CC12C(=O)CN1CC2O | false | CC1CC2CC(C)C12C | O=C1CN2CCC12 | 127.143 | 30.9918 | -0.9957 | 3 | 1 |
68,071 | 2.59397 | 1.68213 | 1.23148 | 1.2757 | 83.13 | -0.2343 | 0.0204 | 0.2547 | 1,083.3516 | 0.183076 | -387.097468 | -387.089301 | -387.088357 | -387.129194 | 34.067 | CC12CC(O)(C1)CC=C2 | CC12C=CCC(O)(C1)C2 | false | CC12CCCC(C)(C1)C2 | C1=CC2CC(C1)C2 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
41,723 | 3.33808 | 1.72436 | 1.706 | 2.571 | 72.51 | -0.2452 | 0.0846 | 0.3298 | 895.6001 | 0.164086 | -423.047716 | -423.041528 | -423.040584 | -423.077959 | 26.478 | C1CC2C3OCC2C1O3 | C1CC2C3OCC2C1O3 | true | C1CC2C3CCC2C1C3 | C1CC2C3OCC2C1O3 | 126.155 | 30.827 | 0.7677 | 2 | 0 |
108,077 | 2.50405 | 1.41801 | 1.18657 | 1.6317 | 82.71 | -0.2351 | 0.0726 | 0.3077 | 1,158.957 | 0.182581 | -387.041274 | -387.032449 | -387.031505 | -387.074724 | 33.907 | CC12C3CC1CC23CO | CC12C3CC1C2(CO)C3 | false | CCC12CC3CC1C32C | C1C2CC3C1C23 | 124.183 | 33.8398 | 1.0248 | 1 | 1 |
79,521 | 3.06283 | 1.55133 | 1.26948 | 3.0763 | 73.84 | -0.2267 | 0.0577 | 0.2844 | 1,032.2836 | 0.159834 | -422.963149 | -422.955494 | -422.95455 | -422.995115 | 30.638 | CC1C2C3OC2C3C1O | CC1C(O)C2C3OC2C13 | false | CC1C(C)C2C3CC2C13 | C1CC2C3OC2C13 | 126.155 | 30.8118 | 0.0104 | 2 | 1 |
130,294 | 3.26958 | 1.51857 | 1.05444 | 3.083 | 71.45 | -0.222 | 0.0081 | 0.2301 | 1,082.9206 | 0.127613 | -434.044729 | -434.037276 | -434.036332 | -434.076662 | 28.518 | NC1=NOC2=C1CNC2 | Nc1noc2c1CNC2 | false | CC1CCC2CCCC12 | c1noc2c1CNC2 | 125.131 | 31.4591 | -0.14 | 4 | 2 |
57,101 | 3.09169 | 1.18826 | 0.90979 | 4.9049 | 72.6 | -0.2686 | 0.036 | 0.3047 | 1,267.8563 | 0.147579 | -439.10253 | -439.093529 | -439.092585 | -439.137615 | 31.722 | CC(C#N)C1OCCO1 | CC(C#N)C1OCCO1 | true | CCC(C)C1CCCC1 | C1COCO1 | 127.143 | 30.469 | 0.51898 | 3 | 0 |
39,001 | 2.78361 | 2.14997 | 1.48285 | 0.584 | 86.06 | -0.1996 | 0.002 | 0.2017 | 923.2678 | 0.162333 | -348.7139 | -348.707364 | -348.70642 | -348.744297 | 28.023 | C1C2CC=C3CC=C1C23 | C1=C2CC=C3CC(C1)C23 | false | C1CC2CC3CCC1C23 | C1=C2CC=C3CC(C1)C23 | 118.179 | 36.997 | 2.2827 | 0 | 0 |
71,115 | 2.92226 | 1.86203 | 1.59517 | 1.3981 | 81.94 | -0.2238 | 0.014 | 0.2378 | 937.1186 | 0.174196 | -366.020806 | -366.013881 | -366.012937 | -366.051399 | 29.84 | CC12CC3C(C=C1)N3C2 | CC12C=CC3C(C1)N3C2 | false | CC12CCC3C(C1)C3C2 | C1=CC2C3CC1CN23 | 121.183 | 36.146 | 1.019 | 1 | 0 |
128,936 | 7.47746 | 0.73879 | 0.67604 | 1.1495 | 68.82 | -0.2356 | -0.02 | 0.2155 | 1,512.313 | 0.101915 | -432.849516 | -432.841651 | -432.840707 | -432.883029 | 27.845 | N#CCNC1=CON=C1 | N#CCNc1cnoc1 | false | CCCCC1CCCC1 | c1cnoc1 | 123.115 | 30.6057 | 0.61008 | 4 | 1 |
107,341 | 3.3535 | 1.2657 | 1.06265 | 1.6704 | 83.34 | -0.2353 | 0.004 | 0.2393 | 1,215.3624 | 0.183302 | -387.098619 | -387.090059 | -387.089114 | -387.131703 | 33.38 | CCC12CCC=CC1O2 | CCC12CCC=CC1O2 | true | CCC12CCCCC1C2 | C1=CC2OC2CC1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
109,841 | 2.36458 | 1.0803 | 0.89774 | 3.2301 | 72.92 | -0.2576 | -0.0071 | 0.2505 | 1,367.8308 | 0.156604 | -460.161419 | -460.151431 | -460.150486 | -460.19729 | 35.049 | CCC1C(O)C1OC=O | CCC1C(O)C1OC=O | true | CCCC1C(C)C1CC | C1CC1 | 130.143 | 30.7248 | -0.0713 | 3 | 1 |
98,397 | 3.12296 | 1.07173 | 0.80639 | 1.1926 | 66.63 | -0.2718 | -0.0525 | 0.2193 | 1,324.7844 | 0.110457 | -491.11054 | -491.101199 | -491.100254 | -491.145745 | 31.862 | OCC(=O)N(C=N)C=O | N=CN(C=O)C(=O)CO | false | CCC(C)C(CC)CC | 130.103 | 28.7795 | -1.42923 | 4 | 2 | |
4,505 | 3.61531 | 1.84125 | 1.23547 | 0.8794 | 61.34 | -0.1888 | 0.0188 | 0.2076 | 933.8056 | 0.106968 | -415.892007 | -415.884026 | -415.883082 | -415.92418 | 28.659 | CC1=NC(N)=C(O)O1 | Cc1nc(N)c(O)o1 | false | CC1CC(C)C(C)C1 | c1cocn1 | 114.104 | 27.3172 | 0.27082 | 4 | 2 |
97,381 | 2.70183 | 0.98412 | 0.82956 | 2.9073 | 87.38 | -0.2432 | 0.0278 | 0.271 | 1,514.0498 | 0.191027 | -404.338233 | -404.327714 | -404.32677 | -404.373709 | 38.385 | CN=COC1(C)CC1C | CN=COC1(C)CC1C | true | CCCCC1(C)CC1C | C1CC1 | 127.187 | 37.687 | 1.4596 | 2 | 0 |
34,236 | 3.37382 | 1.60986 | 1.40153 | 4.6225 | 76.36 | -0.2533 | 0.0039 | 0.2572 | 949.1927 | 0.139298 | -380.832605 | -380.826054 | -380.82511 | -380.863393 | 26.92 | N#CC12CC3CC1CN23 | N#CC12CC3CC1CN32 | false | CCC12CC3CC1CC32 | C1C2CN3C1CC23 | 120.155 | 31.562 | 0.35658 | 2 | 0 |
46,527 | 3.79341 | 1.27638 | 1.11884 | 6.1468 | 65.65 | -0.2749 | 0.0406 | 0.3155 | 1,079.9052 | 0.125698 | -475.031109 | -475.023474 | -475.022529 | -475.064054 | 28.136 | O=C1OCC2(CN2)CO1 | O=C1OCC2(CN2)CO1 | true | CC1CCC2(CC1)CC2 | O=C1OCC2(CN2)CO1 | 129.115 | 28.0337 | -0.5048 | 4 | 1 |
46,996 | 2.73796 | 1.80082 | 1.41557 | 2.12 | 66.74 | -0.2375 | -0.0276 | 0.2099 | 942.7454 | 0.137924 | -458.989255 | -458.982047 | -458.981103 | -459.021515 | 27.625 | O=C1COC2CCC1O2 | O=C1COC2CCC1O2 | true | CC1CCC2CCC1C2 | O=C1COC2CCC1O2 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
118,101 | 2.88285 | 0.92643 | 0.80868 | 1.169 | 82.35 | -0.25 | 0.0855 | 0.3355 | 1,544.2532 | 0.202409 | -425.400808 | -425.38984 | -425.388896 | -425.437526 | 39.132 | COCC(C)C1(C)CO1 | COCC(C)C1(C)CO1 | true | CCCC(C)C1(C)CC1 | C1CO1 | 130.187 | 35.397 | 1.0578 | 2 | 0 |
109,194 | 3.63393 | 1.04202 | 0.95964 | 2.9602 | 70.65 | -0.2419 | 0.009 | 0.251 | 1,252.1165 | 0.125888 | -434.090343 | -434.081874 | -434.08093 | -434.124049 | 30.066 | COC1=NCC(N1)C#N | COC1=NCC(C#N)N1 | false | CCC1CCC(CC)C1 | C1=NCCN1 | 125.131 | 31.8477 | -0.51582 | 4 | 1 |
12,473 | 3.68873 | 1.95667 | 1.35105 | 6.756 | 65.92 | -0.218 | -0.0164 | 0.2016 | 871.6183 | 0.121303 | -399.836535 | -399.829504 | -399.82856 | -399.867883 | 26.134 | O=C1OCCNC=C1 | O=C1C=CNCCO1 | false | CC1CCCCCC1 | O=C1C=CNCCO1 | 113.116 | 28.1017 | -0.3535 | 3 | 1 |
86,976 | 2.94935 | 1.22193 | 0.94105 | 2.8466 | 77.67 | -0.2519 | -0.0268 | 0.2251 | 1,258.0817 | 0.158132 | -423.043569 | -423.034761 | -423.033817 | -423.077461 | 32.627 | CC1OC(CC=C1)C=O | CC1C=CCC(C=O)O1 | false | CCC1CCCC(C)C1 | C1=CCOCC1 | 126.155 | 34.156 | 0.9189 | 2 | 0 |
81,148 | 2.504 | 1.64534 | 1.22781 | 2.1847 | 72.88 | -0.2457 | 0.0157 | 0.2613 | 1,027.8756 | 0.137989 | -417.98687 | -417.97915 | -417.978206 | -418.018886 | 30.186 | NC1C2CC1(CO2)C#N | N#CC12COC(C1)C2N | false | CCC12CCC(C1)C2C | C1OC2CC1C2 | 124.143 | 30.3784 | -0.37382 | 3 | 1 |
122,522 | 4.29805 | 0.55782 | 0.54189 | 2.0991 | 83.53 | -0.2611 | 0.0799 | 0.341 | 2,146.1025 | 0.203873 | -425.408822 | -425.397993 | -425.397049 | -425.446222 | 38.327 | CCCCC1OC1CO | CCCCC1OC1CO | true | CCCCC1CC1CC | C1CO1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
112,877 | 2.47536 | 1.28017 | 1.03182 | 4.1655 | 78.35 | -0.2576 | 0.0162 | 0.2738 | 1,272.1802 | 0.18257 | -424.290578 | -424.281172 | -424.280227 | -424.325358 | 34.588 | CCC1CC(C)OC1=O | CCC1CC(C)OC1=O | true | CCC1CC(C)CC1C | O=C1CCCO1 | 128.171 | 33.952 | 1.348 | 2 | 0 |
96,781 | 2.78031 | 1.61857 | 1.17973 | 1.2996 | 75.63 | -0.2307 | 0.0204 | 0.2511 | 1,061.5477 | 0.135553 | -417.921483 | -417.913503 | -417.912559 | -417.953832 | 30.599 | CN=C1N2CC3C2C13O | CN=C1N2CC3C2C13O | true | CCC1C2CC3C2C13C | N=C1C2C3CN1C32 | 124.143 | 32.2928 | -0.9266 | 2 | 1 |
36,102 | 3.78119 | 1.1564 | 1.05351 | 3.4158 | 73.49 | -0.2242 | 0.0362 | 0.2605 | 1,149.1757 | 0.122103 | -400.601656 | -400.593784 | -400.59284 | -400.634472 | 30.446 | C#CCC12NC1C1OC21 | C#CCC12NC1C1OC12 | false | CCCC12CC1C1CC12 | N1C2C1C1OC21 | 121.139 | 31.7657 | -0.4987 | 2 | 1 |
76,429 | 3.04872 | 1.06118 | 0.97318 | 1.9908 | 77.74 | -0.2316 | 0.033 | 0.2647 | 1,295.7059 | 0.155736 | -422.972486 | -422.962387 | -422.961443 | -423.007424 | 37.42 | CC1C(O)C1(O)CC#C | C#CCC1(O)C(C)C1O | false | CCCC1(C)C(C)C1C | C1CC1 | 126.155 | 33.5706 | -0.2486 | 2 | 2 |
22,984 | 2.91995 | 1.14523 | 0.91471 | 1.9312 | 73.24 | -0.2493 | 0.0007 | 0.25 | 1,266.3679 | 0.134576 | -455.103162 | -455.094026 | -455.093082 | -455.137899 | 32.709 | CC(=NO)C1COC1=N | CC(=NO)C1COC1=N | true | CCC(C)C1CCC1C | N=C1CCO1 | 128.131 | 32.0642 | 0.46017 | 4 | 2 |
87,759 | 4.77589 | 0.87464 | 0.82782 | 4.6109 | 79.85 | -0.2411 | 0.0224 | 0.2636 | 1,422.8505 | 0.158452 | -419.179348 | -419.170304 | -419.16936 | -419.214365 | 32.528 | CN1CC11CN(C1)C=O | CN1CC12CN(C=O)C2 | false | CCC1CC2(C1)CC2C | C1NCC12CN2 | 126.159 | 32.998 | -0.8574 | 2 | 0 |
116,707 | 2.63128 | 1.09654 | 0.82429 | 2.7834 | 77.18 | -0.2506 | 0.0009 | 0.2515 | 1,382.0603 | 0.134462 | -417.996214 | -417.986723 | -417.985779 | -418.031749 | 32.664 | COC=NC1CC1C#N | COC=NC1CC1C#N | true | CCCCC1CC1CC | C1CC1 | 124.143 | 33.009 | 0.57318 | 3 | 0 |
1,139 | 4.77422 | 1.7673 | 1.65623 | 1.5303 | 67.01 | -0.2539 | 0.0746 | 0.3286 | 850.7327 | 0.170464 | -310.915653 | -310.907707 | -310.906762 | -310.947014 | 30.604 | CC1(C)CC(O)C1 | CC1(C)CC(O)C1 | true | CC1CC(C)(C)C1 | C1CCC1 | 100.161 | 29.0218 | 1.1673 | 1 | 1 |
37,004 | 4.11359 | 2.045 | 1.62109 | 1.5831 | 75.87 | -0.2107 | -0.0193 | 0.1914 | 815.7195 | 0.12676 | -363.513792 | -363.508218 | -363.507274 | -363.543172 | 24.999 | C1=CC23C=CC4C2C1N34 | C1=CC23C=CC4C2C1N43 | false | C1CC23CCC4C2C1C43 | C1=CC23C=CC4C2C1N43 | 117.151 | 33.916 | 0.5474 | 1 | 0 |
36,697 | 4.91746 | 0.76875 | 0.73078 | 4.5213 | 80.41 | -0.2392 | 0.0245 | 0.2638 | 1,550.0388 | 0.160367 | -382.037759 | -382.029221 | -382.028277 | -382.071842 | 31.794 | N#CCNC1CC2CC12 | N#CCNC1CC2CC21 | false | CCCCC1CC2CC12 | C1CC2CC12 | 122.171 | 33.6177 | 0.50798 | 2 | 1 |
6,931 | 4.63104 | 0.92726 | 0.87253 | 1.6262 | 72.07 | -0.2472 | 0.0761 | 0.3233 | 1,365.7066 | 0.174552 | -386.121007 | -386.111337 | -386.110393 | -386.155416 | 35.263 | CC1(O)CC1CCO | CC1(O)CC1CCO | true | CCCC1CC1(C)C | C1CC1 | 116.16 | 30.4336 | 0.1397 | 2 | 2 |
6,884 | 2.49761 | 1.56078 | 1.29091 | 3.5135 | 77.47 | -0.2395 | -0.0151 | 0.2243 | 1,078.8653 | 0.174334 | -349.014666 | -349.005205 | -349.004261 | -349.048302 | 34.571 | CC1C(C=O)C1(C)C | CC1C(C=O)C1(C)C | true | CCC1C(C)C1(C)C | C1CC1 | 112.172 | 32.499 | 1.4774 | 1 | 0 |
106,764 | 2.15544 | 1.50993 | 1.0594 | 1.0266 | 82.74 | -0.2145 | 0.0562 | 0.2707 | 1,237.6708 | 0.193136 | -404.312015 | -404.302089 | -404.301145 | -404.346335 | 37.391 | CC1CC2(C)NC12CO | CC1CC2(C)NC12CO | true | CCC12CC1(C)CC2C | C1CC2NC12 | 127.187 | 35.1385 | 0.1192 | 2 | 2 |
42,540 | 4.6294 | 1.21944 | 1.13001 | 4.0459 | 73.69 | -0.2312 | -0.0132 | 0.218 | 1,050.1115 | 0.100215 | -399.450989 | -399.443853 | -399.442909 | -399.482502 | 28.054 | O=C1C2C3C1NC23C#C | C#CC12NC3C(=O)C1C32 | false | CCC12CC3C(C)C1C32 | O=C1C2NC3C1C23 | 119.123 | 30.4747 | -0.8411 | 2 | 1 |
128,892 | 4.3874 | 1.27161 | 1.06045 | 3.2364 | 68.48 | -0.2786 | -0.0207 | 0.2579 | 1,053.2278 | 0.092005 | -411.77462 | -411.767807 | -411.766863 | -411.806617 | 24.54 | N#CC1CC2=NC=NN12 | N#CC1Cc2ncnn21 | false | CCC1CC2CCCC12 | c1nc2n(n1)CC2 | 120.115 | 28.376 | -0.10112 | 4 | 0 |
122,171 | 3.22308 | 0.79557 | 0.71039 | 2.3509 | 84.16 | -0.252 | 0.0848 | 0.3368 | 1,724.0184 | 0.201996 | -425.411513 | -425.400412 | -425.399468 | -425.448391 | 39.407 | CCOCC1(C)OC1C | CCOCC1(C)OC1C | true | CCCCC1(C)CC1C | C1CO1 | 130.187 | 35.445 | 1.2003 | 2 | 0 |
32,867 | 5.72476 | 0.79121 | 0.7262 | 1.6923 | 79.86 | -0.225 | 0.0096 | 0.2346 | 1,613.2229 | 0.159504 | -419.236178 | -419.226843 | -419.225899 | -419.27121 | 33.045 | CNCC1=NC(C)=CO1 | CNCc1nc(C)co1 | false | CCCC1CCC(C)C1 | c1cocn1 | 126.159 | 34.0037 | 0.70242 | 3 | 1 |
14,759 | 3.54131 | 1.04857 | 0.96456 | 1.3764 | 70.39 | -0.2452 | 0.0295 | 0.2747 | 1,270.6026 | 0.15062 | -384.874689 | -384.86508 | -384.864136 | -384.910346 | 32.93 | COCCOCC#C | C#CCOCCOC | false | CCCCCCCC | 114.144 | 31.528 | 0.2826 | 2 | 0 | |
102,474 | 2.16778 | 1.08294 | 0.83102 | 3.8012 | 80.92 | -0.2363 | 0.0296 | 0.2659 | 1,510.7893 | 0.19143 | -441.510602 | -441.499085 | -441.49814 | -441.548392 | 39.366 | CCC(OC)C(=O)NC | CCC(OC)C(=O)NC | true | CCC(C)C(CC)CC | 131.175 | 35.1547 | 0.1574 | 2 | 1 | |
15,220 | 2.83023 | 1.67502 | 1.34169 | 4.6991 | 60.06 | -0.2637 | -0.0413 | 0.2225 | 917.2275 | 0.093818 | -398.597017 | -398.589123 | -398.588179 | -398.629744 | 27.454 | OC1C(C=O)C1C#N | N#CC1C(O)C1C=O | false | CCC1C(C)C1CC | C1CC1 | 111.1 | 24.6638 | -0.68422 | 3 | 1 |
60,543 | 2.64393 | 1.25635 | 1.00016 | 1.0058 | 89.57 | -0.2286 | 0.0856 | 0.3142 | 1,313.2805 | 0.216372 | -368.369608 | -368.359791 | -368.358847 | -368.40427 | 38.112 | CC(N1CC1)C1(C)CC1 | CC(N1CC1)C1(C)CC1 | true | CC(C1CC1)C1(C)CC1 | C1CC1CN1CC1 | 125.215 | 38.376 | 1.4906 | 1 | 0 |
97,730 | 5.93933 | 0.65731 | 0.60291 | 0.987 | 87.46 | -0.2351 | -0.0178 | 0.2173 | 1,871.1816 | 0.147627 | -401.943626 | -401.93426 | -401.933316 | -401.980016 | 32.073 | CCC#CC1=NCCO1 | CCC#CC1=NCCO1 | true | CCCCC1CCCC1 | C1=NCCO1 | 123.155 | 36.321 | 0.8285 | 2 | 0 |
121,804 | 3.12526 | 0.74444 | 0.70141 | 4.2931 | 87.34 | -0.2374 | 0.0367 | 0.274 | 1,754.854 | 0.203656 | -384.48448 | -384.47318 | -384.472236 | -384.521379 | 40.587 | CCCNC(C)(C)C#N | CCCNC(C)(C)C#N | true | CCCCC(C)(C)CC | 126.203 | 37.9857 | 1.28818 | 2 | 1 | |
17,495 | 2.9524 | 2.391 | 1.62896 | 1.7921 | 75.02 | -0.1985 | 0.083 | 0.2815 | 864.6905 | 0.164889 | -327.851065 | -327.843352 | -327.842407 | -327.882319 | 30.76 | CC12CC1C1NC21C | CC12CC1C1NC12C | false | CC12CC1C1CC12C | C1C2C1C1NC21 | 109.172 | 31.5427 | 0.7567 | 1 | 1 |
35,945 | 3.3373 | 1.13493 | 0.89344 | 1.0399 | 83.89 | -0.247 | 0.0094 | 0.2564 | 1,295.5745 | 0.159417 | -385.850553 | -385.841975 | -385.841031 | -385.88433 | 32.748 | C#CC1CCOCC=C1 | C#CC1C=CCOCC1 | false | CCC1CCCCCC1 | C1=CCOCCC1 | 122.167 | 36.899 | 1.2123 | 1 | 0 |
111,333 | 2.55142 | 1.40169 | 1.06956 | 2.3371 | 78.78 | -0.2335 | 0.0767 | 0.3102 | 1,197.9232 | 0.170223 | -403.078169 | -403.06959 | -403.068646 | -403.111472 | 32.792 | CCC1N2CC2C11CO1 | CCC1N2CC2C12CO2 | false | CCC1C2CC2C12CC2 | C1C2N1CC21CO1 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
66,050 | 2.396 | 1.38076 | 1.14005 | 4.5866 | 72.15 | -0.2565 | -0.0036 | 0.2528 | 1,104.0325 | 0.110965 | -416.748375 | -416.739558 | -416.738613 | -416.78193 | 32.358 | OC1(CNC1C#N)C#C | C#CC1(O)CNC1C#N | false | CCC1CCC1(C)CC | C1CNC1 | 122.127 | 31.1865 | -1.15392 | 3 | 2 |
24,967 | 5.39006 | 1.39334 | 1.10714 | 4.1656 | 57.14 | -0.227 | -0.0076 | 0.2194 | 963.0535 | 0.067141 | -492.530952 | -492.524815 | -492.523871 | -492.561896 | 23.039 | O=C1OC2=C(O1)C=CO2 | O=c1oc2ccoc2o1 | false | CC1CC2CCCC2C1 | O=c1oc2ccoc2o1 | 126.067 | 27.016 | 0.979 | 4 | 0 |
131,564 | 3.1906 | 1.60859 | 1.15518 | 5.3565 | 63.29 | -0.2527 | -0.0152 | 0.2375 | 991.3997 | 0.102406 | -473.794861 | -473.787891 | -473.786947 | -473.826657 | 26.227 | OC1COC2=NOC=C12 | OC1COc2nocc21 | false | CC1CCC2CCCC12 | c1onc2c1CCO2 | 127.099 | 26.9578 | 0.1004 | 4 | 1 |
77,101 | 3.22615 | 1.11457 | 0.92752 | 5.1252 | 77.91 | -0.2445 | 0.0318 | 0.2763 | 1,260.5412 | 0.148831 | -398.097983 | -398.089351 | -398.088407 | -398.131371 | 32.619 | NC1C(CC11CN1)C#N | N#CC1CC2(CN2)C1N | false | CCC1CC2(CC2)C1C | C1CC2(C1)CN2 | 123.159 | 32.4291 | -0.80082 | 3 | 2 |
90,618 | 3.95926 | 1.20948 | 1.125 | 2.4553 | 78.79 | -0.21 | 0.0739 | 0.2839 | 1,161.2894 | 0.170678 | -403.075533 | -403.06733 | -403.066386 | -403.107733 | 32.92 | CC1CC2N1C1CC21O | CC1CC2N1C1CC21O | true | CC1CC2C1C1CC21C | C1CN2C1C1CC12 | 125.171 | 33.0608 | -0.0338 | 2 | 1 |
80,854 | 2.14576 | 1.71145 | 1.44932 | 1.7046 | 77.81 | -0.2541 | 0.0759 | 0.33 | 1,045.1653 | 0.182817 | -424.220209 | -424.211399 | -424.210455 | -424.252808 | 35.031 | CC12CC(CC1O)C2O | CC12CC(CC1O)C2O | true | CC1CC2CC1(C)C2C | C1CC2CC1C2 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
69,602 | 3.16213 | 1.28221 | 1.18317 | 1.2839 | 82.38 | -0.2398 | 0.0817 | 0.3215 | 1,151.4991 | 0.183409 | -387.076167 | -387.068 | -387.067056 | -387.108327 | 33.584 | OC12CC1C1(CC1)CC2 | OC12CCC3(CC3)C1C2 | false | CC12CCC3(CC3)C1C2 | C1CC2(CC2)C2CC12 | 124.183 | 33.9578 | 1.3114 | 1 | 1 |
112,184 | 2.42149 | 1.24768 | 1.02744 | 3.4515 | 71.86 | -0.258 | 0.0046 | 0.2626 | 1,256.1153 | 0.156642 | -460.196894 | -460.187031 | -460.186087 | -460.231616 | 35.597 | CCC1OC(=O)C1(C)O | CCC1OC(=O)C1(C)O | true | CCC1CC(C)C1(C)C | O=C1CCO1 | 130.143 | 30.7948 | 0.0728 | 3 | 1 |
18,646 | 3.48818 | 1.8414 | 1.6941 | 0.747 | 70.99 | -0.2203 | 0.0884 | 0.3087 | 883.5684 | 0.166088 | -365.037976 | -365.030225 | -365.029281 | -365.069646 | 29.567 | CC1OCC2C1N2C | CC1OCC2C1N2C | true | CC1CCC2C(C)C12 | C1OCC2NC12 | 113.16 | 30.753 | 0.0877 | 2 | 0 |
67,344 | 2.90988 | 1.94532 | 1.35298 | 3.5237 | 68.02 | -0.258 | -0.0043 | 0.2537 | 922.6437 | 0.125603 | -437.858553 | -437.851659 | -437.850715 | -437.889672 | 27.35 | CC12C3NC1C3OC2=O | CC12C(=O)OC3C1NC32 | false | CC1CC2C3CC2C13C | O=C1OC2C3NC2C13 | 125.127 | 28.6987 | -0.7279 | 3 | 1 |
28,245 | 4.74231 | 1.26467 | 1.01559 | 2.4014 | 72.56 | -0.1692 | 0.0425 | 0.2117 | 1,128.3803 | 0.127974 | -434.083555 | -434.07608 | -434.075135 | -434.11548 | 28.489 | NC1=NC2=C(NCC2)O1 | Nc1nc2c(o1)NCC2 | false | CC1CC2CCCC2C1 | c1nc2c(o1)NCC2 | 125.131 | 33.1091 | 0.2248 | 4 | 2 |
120,952 | 4.27387 | 0.89783 | 0.87081 | 0.9358 | 86.34 | -0.2497 | 0.0891 | 0.3388 | 1,463.3377 | 0.207708 | -388.270829 | -388.262219 | -388.261275 | -388.304497 | 33.285 | COCC1CC2CC1C2 | COCC1CC2CC1C2 | true | CCCC1CC2CC1C2 | C1CC2CC1C2 | 126.199 | 36.197 | 1.6789 | 1 | 0 |
35,831 | 1.9768 | 1.70711 | 0.9602 | 1.0349 | 89.39 | -0.2301 | -0.0206 | 0.2095 | 1,207.4983 | 0.13456 | -347.505097 | -347.496381 | -347.495437 | -347.538515 | 33.105 | C#CC1CCC=C1C#C | C#CC1=CCCC1C#C | false | CCC1CCCC1CC | C1=CCCC1 | 116.163 | 38.473 | 1.5892 | 0 | 0 |
36,491 | 4.06971 | 1.00758 | 0.88531 | 2.8325 | 78.57 | -0.243 | 0.0336 | 0.2766 | 1,304.6396 | 0.161613 | -382.071572 | -382.063539 | -382.062595 | -382.104671 | 30.624 | N#CCC1CCN2CC12 | N#CCC1CCN2CC12 | true | CCCC1CCC2CC12 | C1CC2CN2C1 | 122.171 | 33.698 | 0.60418 | 2 | 0 |
58,055 | 1.92052 | 1.44266 | 0.87785 | 3.4365 | 79.45 | -0.2765 | 0.0323 | 0.3088 | 1,337.1078 | 0.16922 | -403.150171 | -403.14015 | -403.139206 | -403.185635 | 36.429 | CC(O)C(C#N)C1CC1 | CC(O)C(C#N)C1CC1 | true | CCC(C(C)C)C1CC1 | C1CC1 | 125.171 | 33.5078 | 0.91698 | 2 | 1 |
115,848 | 2.77849 | 1.30443 | 1.17256 | 2.0646 | 77.74 | -0.2361 | 0.0713 | 0.3074 | 1,178.1111 | 0.183633 | -424.219478 | -424.210954 | -424.210009 | -424.252467 | 33.372 | CCC1OCC2C(O)C12 | CCC1OCC2C(O)C12 | true | CCC1CCC2C(C)C12 | C1OCC2CC12 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
87,131 | 2.05273 | 1.56064 | 1.32227 | 2.6465 | 81.5 | -0.2193 | 0.0728 | 0.2921 | 1,135.6001 | 0.193269 | -404.310754 | -404.301211 | -404.300267 | -404.344475 | 37.42 | CC1(CN1)C1(C)CC1O | CC1(C2(C)CC2O)CN1 | false | CC1CC1(C)C1(C)CC1 | C1CC1C1CN1 | 127.187 | 35.1385 | 0.1192 | 2 | 2 |
88,972 | 3.2416 | 0.92434 | 0.86478 | 2.631 | 78.52 | -0.2481 | 0.0721 | 0.3202 | 1,429.5351 | 0.180798 | -424.186694 | -424.177077 | -424.176133 | -424.221653 | 36.711 | OC1CC1CC1(O)CC1 | OC1CC1CC1(O)CC1 | true | CC1CC1CC1(C)CC1 | C1CC1CC1CC1 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
65,898 | 2.7077 | 1.23422 | 1.11228 | 2.8216 | 82.3 | -0.2566 | -0.0548 | 0.2018 | 1,195.7116 | 0.156769 | -385.863047 | -385.853519 | -385.852575 | -385.89787 | 35.034 | CC1(CCC1)C(=O)C#C | C#CC(=O)C1(C)CCC1 | false | CCC(C)C1(C)CCC1 | C1CCC1 | 122.167 | 35.798 | 1.3789 | 1 | 0 |
106,723 | 2.50633 | 1.46077 | 1.18293 | 3.0679 | 71.86 | -0.234 | 0.0677 | 0.3017 | 1,093.5766 | 0.147524 | -439.006475 | -438.998076 | -438.997132 | -439.039614 | 32.331 | OCC12CC1(O)C1NC21 | OCC12CC1(O)C1NC12 | false | CCC12CC1(C)C1CC12 | C1C2C1C1NC21 | 127.143 | 29.7973 | -1.5461 | 3 | 3 |
7,208 | 4.45635 | 1.14249 | 0.91454 | 0.727 | 66.27 | -0.2443 | -0.0814 | 0.1628 | 1,206.0237 | 0.093048 | -398.62237 | -398.613324 | -398.61238 | -398.658847 | 29.833 | CC#CC(=O)C(N)=O | CC#CC(=O)C(N)=O | true | CCCC(C)C(C)C | 111.1 | 27.6514 | -0.9359 | 2 | 1 | |
21,212 | 3.27657 | 1.92035 | 1.22749 | 2.1758 | 68.14 | -0.178 | 0.0437 | 0.2218 | 960.9366 | 0.132705 | -376.107465 | -376.099174 | -376.09823 | -376.140099 | 29.899 | CNC1=NNC=C1N | CNc1n[nH]cc1N | false | CCC1CCCC1C | c1cn[nH]c1 | 112.136 | 32.5468 | 0.0336 | 3 | 3 |
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