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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
51,951 | 4.58068 | 0.68939 | 0.63078 | 3.6649 | 75.74 | -0.2522 | -0.0219 | 0.2303 | 1,725.2025 | 0.145227 | -439.092267 | -439.082669 | -439.081725 | -439.128729 | 32.726 | O=CCCC(=O)N1CC1 | O=CCCC(=O)N1CC1 | true | CCCCC(C)C1CC1 | C1CN1 | 127.143 | 31.878 | -0.1923 | 2 | 0 |
120,390 | 3.10018 | 0.87846 | 0.75688 | 2.9413 | 71.88 | -0.2715 | 0.0092 | 0.2807 | 1,512.5652 | 0.157953 | -460.190008 | -460.180338 | -460.179394 | -460.22533 | 34.242 | CC1C(CCO)OC1=O | CC1C(=O)OC1CCO | false | CCCC1CC(C)C1C | O=C1CCO1 | 130.143 | 30.7468 | -0.0697 | 3 | 1 |
13,192 | 5.03568 | 1.15287 | 1.05333 | 3.2819 | 68.11 | -0.25 | -0.0192 | 0.2308 | 1,163.4731 | 0.152397 | -384.937846 | -384.929092 | -384.928148 | -384.972702 | 30.028 | CCC(=O)C1COC1 | CCC(=O)C1COC1 | true | CCC(C)C1CCC1 | C1COC1 | 114.144 | 29.607 | 0.6119 | 2 | 0 |
71,444 | 4.09239 | 1.42767 | 1.27467 | 5.0585 | 71.62 | -0.2263 | 0.0248 | 0.2511 | 1,006.2358 | 0.137499 | -417.994224 | -417.986904 | -417.98596 | -418.025655 | 29.048 | CC12CN3C1C2NC3=O | CC12CN3C(=O)NC1C32 | false | CC1CC2C3C1CC23C | O=C1NC2C3CN1C32 | 124.143 | 30.9207 | -0.2177 | 1 | 1 |
127,120 | 4.06838 | 1.12667 | 0.90036 | 2.3061 | 77.55 | -0.2075 | -0.0093 | 0.1981 | 1,302.2642 | 0.148023 | -431.431875 | -431.422506 | -431.421562 | -431.466482 | 32.266 | CN(C)C1=NN(C)N=N1 | CN(C)c1nnn(C)n1 | false | CC1CCC(C(C)C)C1 | c1nn[nH]n1 | 127.151 | 33.125 | -0.7239 | 5 | 0 |
81,254 | 2.94787 | 1.51023 | 1.39898 | 2.1738 | 74.68 | -0.2473 | 0.0627 | 0.31 | 1,014.6538 | 0.16088 | -422.943117 | -422.935812 | -422.934868 | -422.974874 | 29.901 | OC1C2OC11CCCC21 | OC1C2OC13CCCC23 | false | CC1C2CC13CCCC23 | C1CC2C3CC2(C1)O3 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
37,472 | 2.94048 | 1.72293 | 1.41145 | 0.3472 | 74.08 | -0.2306 | 0.0834 | 0.314 | 974.1185 | 0.161924 | -422.984686 | -422.977647 | -422.976703 | -423.016092 | 28.553 | C1C2C1C1OCCOC21 | C1COC2C3CC3C2O1 | false | C1CCC2C(C1)C1CC21 | C1COC2C3CC3C2O1 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
50,707 | 3.16735 | 1.36446 | 1.06416 | 1.8246 | 68.08 | -0.254 | -0.0328 | 0.2212 | 1,104.0215 | 0.135858 | -458.946008 | -458.93813 | -458.937185 | -458.97932 | 29.148 | O=CC1OCOC2CC12 | O=CC1OCOC2CC12 | true | CCC1CCCC2CC12 | C1OCC2CC2O1 | 128.127 | 28.784 | -0.0533 | 3 | 0 |
51,088 | 3.61951 | 1.05832 | 0.98834 | 2.7888 | 82.53 | -0.2455 | -0.0198 | 0.2257 | 1,274.3167 | 0.183561 | -387.096185 | -387.087945 | -387.087001 | -387.129832 | 31.893 | O=CCC12CC(C1)CC2 | O=CCC12CCC(C1)C2 | false | CCCC12CCC(C1)C2 | C1CC2CC1C2 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
112,440 | 2.69089 | 1.24408 | 0.93758 | 2.863 | 77.15 | -0.2553 | 0.0298 | 0.2852 | 1,289.4981 | 0.170502 | -440.302421 | -440.293115 | -440.292171 | -440.336803 | 34.096 | COC1CC(=N)OC1C | COC1CC(=N)OC1C | true | CCC1CC(C)CC1C | N=C1CCCO1 | 129.159 | 33.6877 | 0.78747 | 3 | 1 |
93,955 | 4.08253 | 1.06245 | 0.99871 | 1.0917 | 78.34 | -0.2477 | 0.0872 | 0.3349 | 1,293.0496 | 0.182695 | -424.219423 | -424.210482 | -424.209538 | -424.25406 | 33.192 | CC1COC(O1)C1CC1 | CC1COC(C2CC2)O1 | false | CC1CCC(C2CC2)C1 | C1COC(C2CC2)O1 | 128.171 | 33.011 | 1.1578 | 2 | 0 |
44,014 | 4.3944 | 1.54848 | 1.34474 | 2.966 | 76.47 | -0.2355 | -0.0131 | 0.2224 | 943.8908 | 0.137985 | -384.627796 | -384.621611 | -384.620667 | -384.658146 | 26.155 | O=C1CC23CC4C2C1C34 | O=C1CC23CC4C2C1C43 | false | CC1CC23CC4C2C1C43 | O=C1CC23CC4C2C1C43 | 120.151 | 30.634 | 0.8413 | 1 | 0 |
95,599 | 2.23124 | 1.71276 | 1.01722 | 3.6122 | 69.04 | -0.2398 | -0.0861 | 0.1537 | 1,136.8078 | 0.13485 | -458.98815 | -458.979557 | -458.978612 | -459.022012 | 31.213 | CC1COCC(=O)C1=O | CC1COCC(=O)C1=O | true | CC1CCCC(C)C1C | O=C1CCOCC1=O | 128.127 | 29.997 | -0.2091 | 3 | 0 |
59,128 | 3.91532 | 1.07072 | 0.98101 | 0.06 | 90.17 | -0.2786 | 0.0856 | 0.3643 | 1,334.1189 | 0.205767 | -351.086799 | -351.078165 | -351.077221 | -351.12004 | 34.15 | CC(C)C1C2C3CC2C13 | CC(C)C1C2C3CC2C31 | false | CC(C)C1C2C3CC2C31 | C1C2C3CC2C13 | 122.211 | 36.905 | 2.1543 | 0 | 0 |
32,697 | 3.3444 | 1.0384 | 0.8473 | 3.2878 | 82.45 | -0.1818 | 0.036 | 0.2178 | 1,415.0372 | 0.158439 | -419.239045 | -419.229434 | -419.22849 | -419.274432 | 34.455 | CCN=C1NC=C(C)O1 | CCN=c1[nH]cc(C)o1 | false | CCCC1CCC(C)C1 | N=c1[nH]cco1 | 126.159 | 33.8997 | 0.83672 | 2 | 1 |
822 | 7.38103 | 1.89293 | 1.6709 | 1.2435 | 61.76 | -0.23 | 0.0164 | 0.2464 | 740.1344 | 0.113561 | -324.502429 | -324.496159 | -324.495215 | -324.532357 | 23.968 | ON=C1CC2CC12 | ON=C1CC2CC12 | true | CCC1CC2CC12 | N=C1CC2CC12 | 97.117 | 25.4355 | 0.8564 | 2 | 1 |
95,124 | 2.46783 | 1.51623 | 1.13188 | 2.8969 | 76.09 | -0.2417 | -0.0228 | 0.2189 | 1,121.8105 | 0.158869 | -423.031008 | -423.022575 | -423.02163 | -423.063925 | 32.019 | CC1COC2CC12C=O | CC1COC2CC12C=O | true | CCC12CC1CCC2C | C1CC2CC2O1 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
119,003 | 2.40639 | 1.14102 | 0.99081 | 0.9194 | 88.98 | -0.2432 | 0.0803 | 0.3235 | 1,402.6318 | 0.228563 | -389.511358 | -389.501105 | -389.500161 | -389.547521 | 38.543 | CCOC1(C)CCCC1 | CCOC1(C)CCCC1 | true | CCCC1(C)CCCC1 | C1CCCC1 | 128.215 | 38.499 | 2.3556 | 1 | 0 |
30,663 | 3.16586 | 1.25764 | 0.9815 | 1.8126 | 79.11 | -0.1904 | 0.0351 | 0.2255 | 1,240.2958 | 0.159817 | -419.237824 | -419.2287 | -419.227756 | -419.272274 | 32.783 | CCN(C)C1=NC=CO1 | CCN(C)c1ncco1 | false | CCC(C)C1CCCC1 | c1cocn1 | 126.159 | 35.447 | 1.1307 | 3 | 0 |
27,620 | 3.01429 | 1.21914 | 0.87554 | 2.6927 | 87.44 | -0.1822 | 0.0225 | 0.2047 | 1,291.0088 | 0.135583 | -380.884348 | -380.874992 | -380.874047 | -380.918193 | 34.735 | CC1=C(C=C(N)N1)C#C | C#Cc1cc(N)[nH]c1C | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 120.155 | 37.8771 | 0.88662 | 1 | 2 |
93,368 | 2.66099 | 1.65655 | 1.26407 | 3.5371 | 71.5 | -0.2406 | -0.0018 | 0.2388 | 1,028.3559 | 0.148887 | -439.090642 | -439.082842 | -439.081898 | -439.123097 | 30.153 | CC1COC(=O)C2CN12 | CC1COC(=O)C2CN12 | true | CC1CCC(C)C2CC12 | O=C1OCCN2CC12 | 127.143 | 30.915 | -0.3841 | 3 | 0 |
81,980 | 2.40868 | 1.46347 | 1.32202 | 4.8858 | 76.18 | -0.2439 | 0.0227 | 0.2667 | 1,065.2286 | 0.147877 | -398.087131 | -398.078414 | -398.07747 | -398.120035 | 33.303 | CC1(C#N)C(N)C2CN12 | CC1(C#N)C(N)C2CN21 | false | CCC1(C)C(C)C2CC21 | C1CN2CC12 | 123.159 | 32.4874 | -0.70622 | 3 | 1 |
16,681 | 4.32753 | 1.69662 | 1.59221 | 3.8278 | 68.09 | -0.2367 | 0.0234 | 0.2602 | 866.6546 | 0.144271 | -363.87433 | -363.867546 | -363.866602 | -363.904934 | 27.072 | CC1C2CC1C(=O)N2 | CC1C2CC1C(=O)N2 | true | CC1CC2CC1C2C | O=C1NC2CC1C2 | 111.144 | 29.2017 | 0.1408 | 1 | 1 |
120,065 | 5.29869 | 0.80447 | 0.79763 | 0.0905 | 90.81 | -0.2797 | 0.0905 | 0.3702 | 1,579.1213 | 0.206368 | -351.08565 | -351.077094 | -351.076149 | -351.119296 | 33.403 | CCCC1C2C3CC2C13 | CCCC1C2C3CC2C13 | true | CCCC1C2C3CC2C13 | C1C2C3CC2C13 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
82,042 | 2.65004 | 1.5039 | 1.25846 | 1.3863 | 81.77 | -0.2324 | 0.077 | 0.3094 | 1,110.1907 | 0.182761 | -387.046892 | -387.038531 | -387.037587 | -387.079809 | 32.692 | CC1C2CC2C11CCO1 | CC1C2CC2C12CCO2 | false | CC1C2CC2C12CCC2 | C1CC2(CC3CC32)O1 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
58,312 | 2.30259 | 1.02447 | 0.84795 | 0.9469 | 87.39 | -0.2592 | 0.0342 | 0.2934 | 1,501.5934 | 0.201736 | -388.255622 | -388.244377 | -388.243433 | -388.292465 | 41.047 | CC(C)C(C)OCC#C | C#CCOC(C)C(C)C | false | CCCCC(C)C(C)C | 126.199 | 39.085 | 1.6807 | 1 | 0 | |
5,537 | 3.22324 | 1.91458 | 1.29325 | 0.6633 | 67.76 | -0.1799 | 0.0521 | 0.232 | 938.7661 | 0.131395 | -379.936756 | -379.928513 | -379.927569 | -379.969683 | 30.034 | CNC1=C(O)C=CN1 | CNc1[nH]ccc1O | false | CCC1CCCC1C | c1cc[nH]c1 | 112.132 | 32.0042 | 0.762 | 2 | 3 |
1,759 | 4.65386 | 1.96309 | 1.74562 | 4.5999 | 58.55 | -0.2796 | 0.0312 | 0.3108 | 748.8023 | 0.112273 | -324.575989 | -324.568524 | -324.567579 | -324.60712 | 26.893 | CC1(CC1O)C#N | CC1(C#N)CC1O | false | CCC1(C)CC1C | C1CC1 | 97.117 | 24.3438 | 0.28088 | 2 | 1 |
7,488 | 3.71405 | 1.20449 | 1.10348 | 2.2258 | 70.63 | -0.2434 | 0.0745 | 0.318 | 1,161.5826 | 0.175765 | -386.122417 | -386.11327 | -386.112326 | -386.156596 | 33.101 | CC1(CCO)CCO1 | CC1(CCO)CCO1 | true | CCCC1(C)CCC1 | C1COC1 | 116.16 | 30.6768 | 0.5478 | 2 | 1 |
77,541 | 2.85136 | 1.33069 | 1.07436 | 2.0587 | 83.97 | -0.2352 | 0.0194 | 0.2546 | 1,188.7492 | 0.156097 | -385.800996 | -385.791835 | -385.790891 | -385.834318 | 35.284 | CC1C2(C)CC1(O2)C#C | C#CC12CC(C)(O1)C2C | false | CCC12CC(C)(C1)C2C | C1C2CC1O2 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
16,407 | 3.67851 | 2.26014 | 1.77926 | 4.0364 | 60.39 | -0.2337 | 0.0152 | 0.2489 | 752.7806 | 0.121932 | -399.815246 | -399.809096 | -399.808152 | -399.845432 | 24.175 | O=C1NCC2CC1O2 | O=C1NCC2CC1O2 | true | CC1CCC2CC1C2 | O=C1NCC2CC1O2 | 113.116 | 26.2877 | -0.7263 | 2 | 1 |
50,565 | 3.1611 | 1.3695 | 1.1776 | 2.8042 | 78.22 | -0.221 | -0.0221 | 0.1989 | 1,103.4173 | 0.173207 | -403.130778 | -403.123093 | -403.122149 | -403.1633 | 30.163 | O=CC1CCC2CN1C2 | O=CC1CCC2CN1C2 | true | CCC1CCC2CC1C2 | C1CC2CN(C1)C2 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
84,791 | 2.70661 | 1.49198 | 1.2037 | 3.1288 | 75.4 | -0.2426 | 0.0018 | 0.2444 | 1,079.7411 | 0.160151 | -423.006356 | -422.998241 | -422.997297 | -423.03942 | 31.085 | OC1C=CCC11COC1 | OC1C=CCC12COC2 | false | CC1CCCC12CCC2 | C1=CCC2(C1)COC2 | 126.155 | 33.0158 | 0.3238 | 2 | 1 |
81,852 | 2.62759 | 1.40274 | 1.04973 | 0.267 | 92.21 | -0.2143 | 0.0286 | 0.2429 | 1,262.4367 | 0.2053 | -351.171983 | -351.162585 | -351.161641 | -351.205291 | 36.941 | CC1C2CC2(C)C=C1C | CC1=CC2(C)CC2C1C | false | CC1CC2(C)CC2C1C | C1=CC2CC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
50,996 | 2.29226 | 1.34968 | 0.97659 | 3.8014 | 78.49 | -0.2393 | 0.0112 | 0.2504 | 1,252.7133 | 0.158858 | -419.150377 | -419.141416 | -419.140472 | -419.184722 | 33.086 | N=COC1(CC1)C1CN1 | N=COC1(C2CN2)CC1 | false | CCCC1(C2CC2)CC1 | C1CC1C1CN1 | 126.159 | 33.6244 | 0.11447 | 3 | 2 |
54,931 | 4.85624 | 0.88028 | 0.82291 | 4.8489 | 71.56 | -0.2534 | 0.002 | 0.2553 | 1,356.6924 | 0.124231 | -437.863907 | -437.855475 | -437.854531 | -437.897861 | 30.871 | [O-]C(=O)C1CC([NH2+]1)C#C | C#CC1CC(C(=O)[O-])[NH2+]1 | false | CCC1CC(C(C)C)C1 | C1C[NH2+]C1 | 125.127 | 27.9584 | -2.9262 | 2 | 1 |
277 | 6.99745 | 1.88283 | 1.60043 | 0.9451 | 61.01 | -0.2508 | 0.0876 | 0.3384 | 817.8428 | 0.16427 | -272.83269 | -272.824541 | -272.823597 | -272.864643 | 28.268 | COCC(C)C | COCC(C)C | true | CCCC(C)C | 88.15 | 26.714 | 1.2888 | 1 | 0 | |
26,120 | 2.57286 | 1.26792 | 1.04215 | 2.6373 | 78.43 | -0.1911 | 0.0337 | 0.2248 | 1,234.0959 | 0.159805 | -419.258117 | -419.248885 | -419.247941 | -419.29241 | 34.375 | CC(C)C1=C(O)N=CN1 | CC(C)c1[nH]cnc1O | false | CC(C)C1CCCC1C | c1c[nH]cn1 | 126.159 | 34.3415 | 1.2387 | 2 | 2 |
105,275 | 2.75031 | 1.25911 | 1.02 | 3.259 | 75.05 | -0.227 | 0.054 | 0.2809 | 1,220.9288 | 0.169809 | -440.217509 | -440.208375 | -440.207431 | -440.251127 | 35.246 | OCC1(CC1O)N1CC1 | OCC1(N2CC2)CC1O | false | CCC1(C2CC2)CC1C | C1CC1N1CC1 | 129.159 | 32.0136 | -1.2023 | 3 | 2 |
38,218 | 3.03996 | 1.69942 | 1.348 | 0.0896 | 87.32 | -0.2387 | 0.0319 | 0.2706 | 1,021.5839 | 0.186258 | -349.918001 | -349.911128 | -349.910184 | -349.948902 | 29.602 | C1C2CC11CC=CCC21 | C1=CCC23CC(C2)C3C1 | false | C1CCC23CC(C2)C3C1 | C1=CCC23CC(C2)C3C1 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
6,149 | 4.55964 | 1.18057 | 1.16733 | 4.3713 | 74.27 | -0.2383 | 0.0289 | 0.2673 | 1,120.5531 | 0.164373 | -365.082965 | -365.074123 | -365.073178 | -365.1175 | 31.621 | CC1(C)CN(C1)C=O | CC1(C)CN(C=O)C1 | false | CCC1CC(C)(C)C1 | C1CNC1 | 113.16 | 31.418 | 0.4846 | 1 | 0 |
92,286 | 2.45595 | 1.58831 | 1.27566 | 0.3184 | 89.26 | -0.2344 | 0.027 | 0.2614 | 1,126.4138 | 0.208253 | -351.165488 | -351.157167 | -351.156223 | -351.19841 | 33.481 | CC1CC2CC=CCC12 | CC1CC2CC=CCC12 | true | CC1CC2CCCCC12 | C1=CCC2CCC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
69,382 | 3.53519 | 1.16601 | 1.00863 | 5.7014 | 83.42 | -0.2019 | -0.0257 | 0.1761 | 1,210.6969 | 0.147528 | -401.966638 | -401.958159 | -401.957215 | -401.999529 | 32.148 | CC12CC1C(C=O)=CN2 | CC12CC1C(C=O)=CN2 | true | CCC1CCC2(C)CC12 | C1=CC2CC2N1 | 123.155 | 33.7947 | 0.451 | 2 | 1 |
81,198 | 3.24919 | 1.37594 | 1.2502 | 3.5282 | 77.52 | -0.2479 | 0.0017 | 0.2496 | 1,065.3956 | 0.148199 | -401.848821 | -401.841377 | -401.840432 | -401.880468 | 30.014 | CC1C2CC11NC(=O)C21 | CC1C2CC13NC(=O)C23 | false | CC1CC23CC(C2C)C13 | O=C1NC23CC(C2)C13 | 123.155 | 31.6347 | 0.1408 | 1 | 1 |
4,811 | 6.60791 | 1.27951 | 1.08337 | 3.2586 | 60.29 | -0.1914 | 0.0337 | 0.2251 | 1,019.589 | 0.108278 | -415.892022 | -415.884421 | -415.883477 | -415.924232 | 27.587 | OCC1=NC(O)=CN1 | OCc1nc(O)c[nH]1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 114.104 | 26.1753 | -0.3924 | 3 | 3 |
68,007 | 2.77014 | 1.60536 | 1.22174 | 3.02 | 80.77 | -0.2517 | 0.0355 | 0.2871 | 1,090.9503 | 0.171007 | -403.163462 | -403.155063 | -403.154119 | -403.19576 | 33.444 | CC12CC(C)(C1)C(=N)O2 | CC12CC(C)(C1)C(=N)O2 | true | CC1CC2(C)CC1(C)C2 | N=C1OC2CC1C2 | 125.171 | 34.5577 | 1.55267 | 2 | 1 |
62,372 | 2.62417 | 1.83838 | 1.35061 | 1.3056 | 77.47 | -0.2377 | -0.0064 | 0.2314 | 975.2183 | 0.134358 | -384.603466 | -384.595624 | -384.59468 | -384.635244 | 31.529 | CC1(C#C)C2OC1C=C2 | C#CC1(C)C2C=CC1O2 | false | CCC1(C)C2CCC1C2 | C1=CC2CC1O2 | 120.151 | 34.741 | 0.9631 | 1 | 0 |
70,795 | 2.697 | 1.75317 | 1.4459 | 1.3436 | 81.84 | -0.2329 | 0.0968 | 0.3297 | 1,022.1327 | 0.182966 | -387.071961 | -387.064058 | -387.063114 | -387.103607 | 32.622 | CC12CC3CC1C3(C)O2 | CC12CC3CC1C3(C)O2 | true | CC12CC3CC1C3(C)C2 | C1C2CC3C1OC23 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
34,970 | 4.10666 | 1.39234 | 1.33906 | 1.6487 | 81.25 | -0.2313 | 0.0311 | 0.2624 | 1,004.4354 | 0.149818 | -364.723412 | -364.716586 | -364.715641 | -364.754394 | 28.505 | C#CC1C2CC3CC2N13 | C#CC1C2CC3CC2N31 | false | CCC1C2CC3CC2C31 | C1C2CN3C1CC23 | 119.167 | 34.76 | 0.4646 | 1 | 0 |
49,651 | 4.27366 | 1.34385 | 1.27605 | 3.8694 | 76.86 | -0.2367 | 0.0174 | 0.2541 | 1,022.2125 | 0.150497 | -401.930099 | -401.923411 | -401.922467 | -401.961306 | 27.14 | O=CN1C2CC3CC2C13 | O=CN1C2CC3CC2C31 | false | CCC1C2CC3CC2C31 | C1C2CC3C1NC23 | 123.155 | 31.693 | 0.2354 | 1 | 0 |
91,342 | 3.03447 | 1.4132 | 1.17806 | 1.4026 | 76.02 | -0.2184 | 0.0564 | 0.2747 | 1,109.1908 | 0.161346 | -419.228982 | -419.220933 | -419.219989 | -419.261506 | 31.658 | CC1CC2OC(N)=NC12 | CC1CC2OC(N)=NC12 | true | CC1CC2CC(C)C2C1 | C1=NC2CCC2O1 | 126.159 | 34.0644 | 0.1083 | 3 | 1 |
72,508 | 2.34031 | 1.92085 | 1.72819 | 1.268 | 68.54 | -0.2231 | -0.0147 | 0.2083 | 883.5371 | 0.125701 | -437.882097 | -437.874824 | -437.873879 | -437.913383 | 28.994 | OC12CNC(C=C1)C2=O | O=C1C2C=CC1(O)CN2 | false | CC1C2CCC1(C)CC2 | O=C1C2C=CC1NC2 | 125.127 | 30.8875 | -1.1718 | 3 | 2 |
73,937 | 2.94355 | 1.30752 | 0.92069 | 2.0088 | 80.86 | -0.2605 | -0.0863 | 0.1742 | 1,203.4314 | 0.124037 | -400.817899 | -400.809219 | -400.808275 | -400.851888 | 30.733 | CC1=C(CCC1=O)C#N | CC1=C(C#N)CCC1=O | false | CCC1CCC(C)C1C | O=C1C=CCC1 | 121.139 | 32.554 | 1.18938 | 2 | 0 |
2,470 | 4.38149 | 2.64601 | 2.4594 | 1.4713 | 59.46 | -0.2212 | 0.0711 | 0.2923 | 634.4419 | 0.138896 | -325.754267 | -325.748166 | -325.747222 | -325.783787 | 24.159 | OC1CC2CN2C1 | OC1CC2CN2C1 | true | CC1CC2CC2C1 | C1CC2CN2C1 | 99.133 | 25.9848 | -0.5648 | 2 | 1 |
6,199 | 3.61919 | 1.52456 | 1.41185 | 2.4229 | 67.16 | -0.2364 | -0.0162 | 0.2203 | 953.7603 | 0.152504 | -384.980238 | -384.972115 | -384.971171 | -385.012533 | 31.23 | CC1(O)CCC(=O)C1 | CC1(O)CCC(=O)C1 | true | CC1CCC(C)(C)C1 | O=C1CCCC1 | 114.144 | 29.4818 | 0.4904 | 2 | 1 |
58,237 | 2.47116 | 1.25893 | 0.95275 | 2.172 | 78.18 | -0.2375 | 0.0437 | 0.2811 | 1,311.8478 | 0.191601 | -441.452356 | -441.441688 | -441.440744 | -441.488208 | 39.743 | CC(O)C(O)C1(C)CN1 | CC(O)C(O)C1(C)CN1 | true | CC(C)C(C)C1(C)CC1 | C1CN1 | 131.175 | 34.0953 | -0.91 | 3 | 3 |
11,044 | 4.23787 | 1.74051 | 1.4432 | 2.2499 | 67.84 | -0.2505 | 0.0919 | 0.3424 | 921.8706 | 0.153018 | -384.937509 | -384.929702 | -384.928758 | -384.969238 | 29.542 | CC1OCC2(C)OC12 | CC1OCC2(C)OC12 | true | CC1CCC2(C)CC12 | C1OCC2OC12 | 114.144 | 28.692 | 0.5626 | 2 | 0 |
123,309 | 2.01981 | 1.90838 | 0.98126 | 4.6923 | 71.21 | -0.2719 | -0.0705 | 0.2014 | 1,073.9911 | 0.065643 | -414.374581 | -414.367316 | -414.366372 | -414.406679 | 26.359 | C#CC1=CON=C1C#N | C#Cc1conc1C#N | false | CCC1CCCC1CC | c1cnoc1 | 118.095 | 29.153 | 0.52758 | 3 | 0 |
91,610 | 2.21031 | 2.00919 | 1.45612 | 4.766 | 70.25 | -0.2275 | -0.0083 | 0.2192 | 954.8078 | 0.150013 | -439.101601 | -439.09418 | -439.093235 | -439.133444 | 29.697 | OC1CC2CC(=O)C1N2 | O=C1CC2CC(O)C1N2 | false | CC1CC2CC(C)C1C2 | O=C1CC2CCC1N2 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
105,727 | 2.39121 | 1.37378 | 1.15058 | 1.5683 | 82.74 | -0.2449 | 0.0124 | 0.2573 | 1,163.1513 | 0.158589 | -385.863165 | -385.854154 | -385.853209 | -385.896863 | 34.329 | OCC1(CCC=C1)C#C | C#CC1(CO)C=CCC1 | false | CCC1(CC)CCCC1 | C1=CCCC1 | 122.167 | 36.7258 | 0.9483 | 1 | 1 |
82,148 | 3.13068 | 1.1416 | 0.99651 | 3.8853 | 74.96 | -0.2429 | -0.0127 | 0.2302 | 1,228.5913 | 0.15789 | -422.999335 | -422.990409 | -422.989465 | -423.033878 | 32.89 | OC1C2CC2C1CC=O | O=CCC1C(O)C2CC12 | false | CCCC1C(C)C2CC12 | C1CC2CC12 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
25,206 | 2.50095 | 1.85293 | 1.2111 | 2.2819 | 75.27 | -0.2416 | -0.0788 | 0.1628 | 985.1838 | 0.101991 | -432.853948 | -432.846483 | -432.845539 | -432.88671 | 27.409 | N=C1OC=CN=CC1=N | N=c1cnccoc1=N | false | CC1CCCCCC1C | N=c1cnccoc1=N | 123.115 | 28.2124 | -0.36646 | 4 | 2 |
42,155 | 3.29503 | 0.73323 | 0.60198 | 4.735 | 72.16 | -0.3187 | -0.1244 | 0.1943 | 1,659.1237 | 0.063898 | -414.394556 | -414.385679 | -414.384735 | -414.430807 | 28.796 | O=C(C#N)C#CCC#N | N#CCC#CC(=O)C#N | false | CCCCCC(C)CC | 118.095 | 28.626 | -0.00384 | 3 | 0 | |
67,818 | 2.50752 | 2.19798 | 1.57148 | 0.1621 | 85.83 | -0.2266 | 0.0203 | 0.2468 | 943.4606 | 0.185935 | -349.950343 | -349.943437 | -349.942493 | -349.98095 | 30.177 | CC12C=CC3CC1CC23 | CC12C=CC3CC1CC32 | false | CC12CCC3CC1CC32 | C1=CC2C3CC1C2C3 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
13,824 | 4.49485 | 1.45126 | 1.12 | 1.2322 | 68.9 | -0.244 | -0.0559 | 0.188 | 1,028.5757 | 0.12943 | -383.762243 | -383.754268 | -383.753324 | -383.795311 | 27.939 | CC(=O)C1=CCOC1 | CC(=O)C1=CCOC1 | true | CC(C)C1CCCC1 | C1=CCOC1 | 112.128 | 29.583 | 0.532 | 2 | 0 |
132,572 | 3.18268 | 1.39288 | 0.97556 | 2.7355 | 73.07 | -0.2239 | -0.0286 | 0.1953 | 1,142.5631 | 0.112927 | -458.160496 | -458.152389 | -458.151445 | -458.193541 | 29.971 | CC1=NC=C(N)C(F)=N1 | Cc1ncc(N)c(F)n1 | false | CC1CCC(C)C(C)C1 | c1cncnc1 | 127.122 | 31.1394 | 0.50632 | 3 | 1 |
126,558 | 4.87367 | 0.76214 | 0.69411 | 3.1409 | 83.3 | -0.2025 | 0.0418 | 0.2442 | 1,673.7205 | 0.172244 | -399.358992 | -399.34934 | -399.348395 | -399.39431 | 35.13 | CCCC1=NNC(N)=C1 | CCCc1cc(N)[nH]n1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 125.175 | 36.9951 | 0.9444 | 2 | 2 |
74,508 | 3.7976 | 1.26607 | 1.07602 | 1.9686 | 73.32 | -0.2225 | 0.0365 | 0.2591 | 1,102.6938 | 0.112541 | -416.77546 | -416.767709 | -416.766765 | -416.807352 | 30.638 | NC1=NC2(CC2O1)C#C | C#CC12CC1OC(N)=N2 | false | CCC12CC(C)CC1C2 | C1=NC2CC2O1 | 122.127 | 32.6764 | -0.5244 | 3 | 1 |
10,515 | 3.09406 | 1.24286 | 1.00151 | 1.3562 | 70.67 | -0.2564 | 0.075 | 0.3314 | 1,225.9723 | 0.175248 | -386.118097 | -386.108647 | -386.107702 | -386.152688 | 33.947 | CCC1(CCO)CO1 | CCC1(CCO)CO1 | true | CCCC1(CC)CC1 | C1CO1 | 116.16 | 30.6768 | 0.5478 | 2 | 1 |
125,611 | 5.79141 | 0.8958 | 0.78328 | 2.2278 | 81.05 | -0.2314 | 0.0306 | 0.262 | 1,429.1406 | 0.13574 | -380.86889 | -380.859892 | -380.858948 | -380.904458 | 32.444 | CC1=NNC(CC#C)=C1 | C#CCc1cc(C)n[nH]1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 120.155 | 35.8617 | 0.89382 | 1 | 1 |
36,357 | 3.86992 | 0.89235 | 0.8186 | 2.2782 | 81.7 | -0.2534 | 0.0604 | 0.3138 | 1,436.4088 | 0.157618 | -385.816711 | -385.80761 | -385.806665 | -385.851189 | 33.8 | C#CCC1CC1C1CO1 | C#CCC1CC1C1CO1 | true | CCCC1CC1C1CC1 | C1CC1C1CO1 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
11,687 | 5.42944 | 1.4295 | 1.30731 | 3.2878 | 67.26 | -0.2403 | -0.0312 | 0.2092 | 907.9661 | 0.094124 | -361.394994 | -361.388008 | -361.387064 | -361.426164 | 26.511 | O=C1CC2(NC12)C#C | C#CC12CC(=O)C1N2 | false | CCC12CC(C)C1C2 | O=C1CC2NC12 | 107.112 | 28.1117 | -0.697 | 2 | 1 |
129,713 | 2.41728 | 1.87859 | 1.06077 | 4.4991 | 67.91 | -0.2286 | -0.0225 | 0.2061 | 1,034.7395 | 0.102484 | -470.028581 | -470.020923 | -470.019979 | -470.060414 | 29.43 | NC1=C(O)C(O)=CN=N1 | Nc1nncc(O)c1O | false | CC1CCCC(C)C1C | c1ccnnc1 | 127.103 | 29.774 | -0.53 | 5 | 3 |
28,539 | 3.2548 | 1.4378 | 0.99788 | 2.4867 | 68.97 | -0.2024 | -0.0172 | 0.1852 | 1,092.8485 | 0.103075 | -470.080497 | -470.072867 | -470.071923 | -470.112213 | 29.764 | NC1=NC=C(O)C(O)=N1 | Nc1ncc(O)c(O)n1 | false | CC1CCC(C)C(C)C1 | c1cncnc1 | 127.103 | 29.774 | -0.53 | 5 | 3 |
44,260 | 3.00833 | 1.57383 | 1.20691 | 2.9926 | 65.31 | -0.2561 | -0.0425 | 0.2136 | 993.6307 | 0.114204 | -453.981896 | -453.97442 | -453.973476 | -454.014755 | 27.311 | O=C1CN2C1CNC2=O | O=C1CN2C(=O)NCC12 | false | CC1CC2C(C)CCC12 | O=C1CN2C(=O)NCC12 | 126.115 | 28.8997 | -1.0371 | 2 | 1 |
105,212 | 2.22316 | 1.49635 | 1.06892 | 2.7065 | 72.99 | -0.2319 | -0.0174 | 0.2145 | 1,177.4119 | 0.155322 | -460.14903 | -460.138876 | -460.137932 | -460.184099 | 36.639 | COC1(CC1O)C(C)=O | COC1(C(C)=O)CC1O | false | CCC1(C(C)C)CC1C | C1CC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
99,803 | 1.75763 | 1.48097 | 1.26646 | 2.2264 | 77.59 | -0.2408 | -0.018 | 0.2227 | 1,164.8254 | 0.154437 | -423.0083 | -422.997534 | -422.99659 | -423.043828 | 38.924 | CC(=O)C(C)(CO)C#C | C#CC(C)(CO)C(C)=O | false | CCC(C)(CC)C(C)C | 126.155 | 34.7068 | 0.2072 | 2 | 1 | |
17,531 | 5.10153 | 1.43278 | 1.30363 | 2.2798 | 72.87 | -0.2217 | 0.071 | 0.2928 | 994.7145 | 0.154459 | -343.909325 | -343.901952 | -343.901008 | -343.940645 | 28.677 | CC1C2N1CC21CN1 | CC1C2N1CC21CN1 | true | CC1C2CC3(CC3)C12 | C1C2N1CC21CN1 | 110.16 | 30.6897 | -0.5853 | 2 | 1 |
20,926 | 3.51752 | 1.94315 | 1.36403 | 3.7051 | 55.83 | -0.2806 | -0.0511 | 0.2296 | 868.1478 | 0.09514 | -431.904856 | -431.897659 | -431.896714 | -431.937347 | 24.917 | CCN1N=NOC1=O | CCn1nnoc1=O | false | CCC1CCCC1C | O=c1[nH]nno1 | 115.092 | 24.232 | -0.7488 | 5 | 0 |
115,350 | 2.06623 | 1.44521 | 1.17812 | 1.9087 | 81.91 | -0.2368 | 0.0744 | 0.3112 | 1,228.5188 | 0.204856 | -425.428519 | -425.418474 | -425.41753 | -425.463468 | 37.014 | COC1COC(C)C1C | COC1COC(C)C1C | true | CCC1CCC(C)C1C | C1CCOC1 | 130.187 | 35.375 | 1.0562 | 2 | 0 |
27,996 | 2.55212 | 1.39876 | 0.9064 | 5.3257 | 72.92 | -0.1941 | -0.0248 | 0.1693 | 1,195.6746 | 0.113015 | -453.987939 | -453.979493 | -453.978548 | -454.020813 | 31.358 | NC1=CC(O)=CN1C=O | Nc1cc(O)cn1C=O | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 126.115 | 32.6577 | -0.1858 | 4 | 2 |
9,127 | 7.0977 | 0.75034 | 0.68444 | 5.2146 | 70.67 | -0.2532 | -0.016 | 0.2372 | 1,588.2008 | 0.116586 | -399.785589 | -399.775824 | -399.77488 | -399.822216 | 31.552 | CNC(=O)C#CCO | CNC(=O)C#CCO | true | CCCCC(C)CC | 113.116 | 28.9285 | -1.2719 | 2 | 2 | |
80,441 | 2.76275 | 1.4547 | 1.15153 | 3.6658 | 68.77 | -0.2465 | -0.0326 | 0.2139 | 1,071.5151 | 0.134458 | -458.931478 | -458.923192 | -458.922248 | -458.964136 | 31.999 | OC1C2CC(O)(C=O)C12 | O=CC1(O)CC2C(O)C21 | false | CCC1(C)CC2C(C)C21 | C1CC2CC12 | 128.127 | 28.6176 | -1.073 | 3 | 2 |
98,662 | 4.19706 | 0.83622 | 0.741 | 3.4906 | 77.97 | -0.234 | 0.0339 | 0.2679 | 1,562.4398 | 0.169277 | -440.300659 | -440.290515 | -440.289571 | -440.337416 | 35.278 | CCC(=O)N1CC(O)C1 | CCC(=O)N1CC(O)C1 | true | CCC(C)C1CC(C)C1 | C1CNC1 | 129.159 | 32.8778 | -0.4005 | 2 | 1 |
79,678 | 2.69222 | 1.51192 | 1.21635 | 2.8392 | 73.99 | -0.242 | -0.0259 | 0.2161 | 1,057.0643 | 0.133776 | -421.755017 | -421.746685 | -421.745741 | -421.789141 | 30.643 | CC1C2C3OC3C12C=O | CC1C2C3OC3C12C=O | true | CCC12C(C)C1C1CC12 | C1C2C1C1OC21 | 124.139 | 29.812 | 0.2186 | 2 | 0 |
128,436 | 4.6185 | 1.16711 | 0.93717 | 1.2096 | 70.92 | -0.2645 | -0.0405 | 0.224 | 1,195.2316 | 0.114382 | -450.129053 | -450.121207 | -450.120262 | -450.162193 | 27.789 | COC(=N)N1N=CC=N1 | COC(=N)n1nccn1 | false | CCC(C)C1CCCC1 | c1cn[nH]n1 | 126.119 | 30.1557 | -0.29263 | 5 | 1 |
87,452 | 2.73247 | 1.3629 | 1.24558 | 1.2385 | 83.77 | -0.2499 | 0.0784 | 0.3282 | 1,144.1776 | 0.18189 | -387.026237 | -387.017582 | -387.016637 | -387.058983 | 34.445 | CC1CC11C2CC1(O)C2 | CC1CC12C1CC2(O)C1 | false | CC1CC12C1CC2(C)C1 | C1C2CC1C21CC1 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
8,402 | 3.63238 | 1.6367 | 1.43317 | 1.4024 | 74.94 | -0.2568 | 0.0725 | 0.3293 | 965.1435 | 0.177293 | -348.957227 | -348.949251 | -348.948307 | -348.989481 | 31.075 | CC(O)C12CC(C1)C2 | CC(O)C12CC(C1)C2 | true | CC(C)C12CC(C1)C2 | C1C2CC1C2 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
33,236 | 6.09103 | 0.70721 | 0.64123 | 2.2326 | 82.67 | -0.1872 | 0.0529 | 0.2401 | 1,760.928 | 0.171375 | -403.17791 | -403.168612 | -403.167668 | -403.212696 | 34.194 | CCCOC1=CNC=C1 | CCCOc1cc[nH]c1 | false | CCCCC1CCCC1 | c1cc[nH]c1 | 125.171 | 36.5787 | 1.8035 | 1 | 1 |
46,697 | 2.93128 | 2.01699 | 1.45861 | 3.5426 | 67.81 | -0.2389 | -0.0116 | 0.2273 | 883.1479 | 0.126495 | -437.850167 | -437.843626 | -437.842682 | -437.881104 | 26.177 | O=C1COC2C3CN1C23 | O=C1COC2C3CN1C32 | false | CC1CCC2C3CC1C23 | O=C1COC2C3CN1C32 | 125.127 | 28.731 | -0.7742 | 2 | 0 |
30,689 | 4.04243 | 0.93388 | 0.8869 | 1.9913 | 73.37 | -0.2491 | -0.0044 | 0.2447 | 1,365.8289 | 0.14793 | -439.118201 | -439.109429 | -439.108485 | -439.152453 | 31.898 | CCC(O)C1=COC=N1 | CCC(O)c1cocn1 | false | CCC(C)C1CCCC1 | c1cocn1 | 127.143 | 31.7538 | 1.118 | 3 | 1 |
41,713 | 4.08231 | 1.5187 | 1.29084 | 1.215 | 67.61 | -0.2434 | 0.0063 | 0.2497 | 955.8368 | 0.127151 | -437.877796 | -437.871375 | -437.870431 | -437.908462 | 25.67 | C1OCC23N=COC2C13 | C1=NC23COCC2C3O1 | false | C1CC2C3CCCC23C1 | C1=NC23COCC2C3O1 | 125.127 | 30.405 | -0.1877 | 3 | 0 |
87,651 | 2.79054 | 1.19038 | 1.01015 | 2.213 | 76.31 | -0.2408 | -0.0264 | 0.2144 | 1,250.0984 | 0.155908 | -423.023346 | -423.013988 | -423.013044 | -423.057639 | 34.456 | CC1OC11CC(=O)C1C | CC1OC12CC(=O)C2C | false | CC1CC2(CC2C)C1C | O=C1CC2(CO2)C1 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
22,292 | 3.23849 | 1.17467 | 0.91344 | 3.4612 | 75.94 | -0.2385 | -0.0557 | 0.1828 | 1,223.368 | 0.124206 | -437.882269 | -437.874235 | -437.873291 | -437.915267 | 30.293 | ON=C1CC=CC(=O)C1 | O=C1C=CCC(=NO)C1 | false | CCC1CCCC(C)C1 | N=C1CC=CC(=O)C1 | 125.127 | 32.6025 | 0.7357 | 3 | 1 |
91,373 | 3.28437 | 1.18326 | 1.01397 | 1.4859 | 85.53 | -0.2348 | 0.0083 | 0.2431 | 1,273.229 | 0.182406 | -387.070474 | -387.061806 | -387.060862 | -387.103632 | 33.59 | CC1OC2CC(C)C=C12 | CC1C=C2C(C)OC2C1 | false | CC1CC2CC(C)C2C1 | C1=C2COC2CC1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
109,850 | 2.97179 | 1.18544 | 1.08498 | 1.5093 | 70.28 | -0.2346 | 0.0056 | 0.2403 | 1,194.2402 | 0.146052 | -476.172645 | -476.16342 | -476.162476 | -476.207172 | 33.132 | COC1C(O)C1OC=N | COC1C(O)C1OC=N | true | CCCC1C(C)C1CC | C1CC1 | 131.131 | 30.4605 | -0.63183 | 4 | 2 |
123,772 | 4.17012 | 1.4093 | 1.15962 | 5.2422 | 76.24 | -0.2496 | 0.0095 | 0.2591 | 1,039.455 | 0.126246 | -396.872599 | -396.86568 | -396.864736 | -396.904093 | 26.83 | C1CC11CC2=CN=NN12 | c1nnn2c1CC21CC1 | false | C1CC2CC3(CC3)C2C1 | c1nnn2c1CC21CC1 | 121.143 | 30.934 | 0.3233 | 3 | 0 |
32,549 | 2.76008 | 1.5273 | 0.99034 | 2.5144 | 77.85 | -0.2003 | -0.0239 | 0.1764 | 1,145.1873 | 0.126177 | -434.092449 | -434.084315 | -434.083371 | -434.12541 | 30.025 | CNC1=COC=NC1=N | CNc1cocnc1=N | false | CCC1CCCCC1C | N=c1ccocn1 | 125.131 | 31.9044 | 0.19577 | 4 | 2 |
41,807 | 2.44443 | 2.04582 | 1.53776 | 2.0851 | 72.17 | -0.2433 | 0.0255 | 0.2688 | 919.5256 | 0.151283 | -439.092761 | -439.085705 | -439.084761 | -439.124435 | 27.525 | C1OC2CC1N=COC2 | C1=NC2COC(CO1)C2 | false | C1CCC2CCC(C1)C2 | C1=NC2COC(CO1)C2 | 127.143 | 32.589 | 0.2024 | 3 | 0 |
73,721 | 2.62207 | 1.91587 | 1.41247 | 0.5576 | 77.97 | -0.2287 | 0.0873 | 0.316 | 987.4681 | 0.173177 | -403.112702 | -403.105239 | -403.104295 | -403.144064 | 30.456 | CC12COCC3CC1N23 | CC12COCC3CC1N32 | false | CC12CCCC3CC1C32 | C1OCC2C3CC1N23 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
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