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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2,044 | 4.21553 | 2.90709 | 2.1646 | 1.8593 | 64.1 | -0.2346 | 0.0917 | 0.3264 | 674.4208 | 0.147654 | -309.649998 | -309.64326 | -309.642316 | -309.680057 | 26.489 | CC1(C)C2CC1O2 | CC1(C)C2CC1O2 | true | CC1(C)C2CC1C2 | C1C2CC1O2 | 98.145 | 27.059 | 1.1837 | 1 | 0 |
70,326 | 2.11457 | 1.96254 | 1.32685 | 0.3316 | 88.07 | -0.2324 | 0.0859 | 0.3182 | 1,092.1037 | 0.206625 | -351.146756 | -351.138185 | -351.137241 | -351.179053 | 35.295 | CC12CC1CC1CC21C | CC12CC1CC1CC12C | false | CC12CC1CC1CC12C | C1C2CC2C2CC12 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
45,409 | 2.67938 | 1.79481 | 1.7636 | 3.9614 | 73.37 | -0.2327 | -0.0152 | 0.2176 | 888.8187 | 0.140242 | -418.013 | -418.00638 | -418.005436 | -418.043736 | 27.376 | N=C1OC2CNC1C=C2 | N=C1OC2C=CC1NC2 | false | CC1CC2CCC1CC2 | N=C1OC2C=CC1NC2 | 124.143 | 33.5304 | -0.10953 | 3 | 2 |
41,167 | 3.09535 | 1.90322 | 1.72792 | 2.7818 | 68.68 | -0.2399 | 0.0034 | 0.2432 | 841.2594 | 0.125939 | -437.769761 | -437.763502 | -437.762558 | -437.800023 | 26.114 | C1OC2C3CC12OC=N3 | C1=NC2CC3(COC23)O1 | false | C1CC2CC3(C1)CCC23 | C1=NC2CC3(COC23)O1 | 125.127 | 30.453 | -0.0452 | 3 | 0 |
2,303 | 5.73435 | 1.47145 | 1.27971 | 1.6611 | 66.9 | -0.2381 | 0.0438 | 0.2819 | 952.9426 | 0.123054 | -308.477155 | -308.468994 | -308.46805 | -308.51031 | 28.098 | CC#CC1CC1O | CC#CC1CC1O | true | CCCC1CC1C | C1CC1 | 96.129 | 27.5638 | 0.3905 | 1 | 1 |
118,884 | 3.11835 | 1.08049 | 0.97757 | 1.5541 | 82.72 | -0.2302 | 0.0817 | 0.3119 | 1,335.2751 | 0.192999 | -404.291319 | -404.28181 | -404.280866 | -404.325737 | 35.669 | COCC1(C)CC2CN12 | COCC1(C)CC2CN21 | false | CCCC1(C)CC2CC21 | C1CN2CC12 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
104,862 | 2.25093 | 1.22223 | 1.1303 | 3.3475 | 74.04 | -0.242 | 0.0533 | 0.2953 | 1,224.4625 | 0.181569 | -461.337062 | -461.32719 | -461.326246 | -461.371509 | 37.121 | OCC1(CO)CCC1O | OCC1(CO)CCC1O | true | CCC1(CC)CCC1C | C1CCC1 | 132.159 | 31.8454 | -0.8879 | 3 | 3 |
130,703 | 5.67136 | 0.98301 | 0.89031 | 2.0921 | 68.2 | -0.2226 | 0.0046 | 0.2272 | 1,249.7706 | 0.115471 | -450.141211 | -450.133554 | -450.132609 | -450.174021 | 28.192 | O=C1NN=C(N1)C1CN1 | O=c1[nH]nc(C2CN2)[nH]1 | false | CC1CCC(C2CC2)C1 | O=c1[nH]nc(C2CN2)[nH]1 | 126.119 | 29.9521 | -1.2577 | 3 | 3 |
118,413 | 1.60199 | 1.01629 | 0.65172 | 1.2356 | 92.5 | -0.2461 | 0.0481 | 0.2942 | 1,825.6423 | 0.201965 | -388.270955 | -388.259017 | -388.258073 | -388.309921 | 40.703 | CCOC(CC)C#CC | CC#CC(CC)OCC | false | CCCC(CC)CCC | 126.199 | 39.155 | 1.8248 | 1 | 0 | |
46,750 | 2.82024 | 1.91247 | 1.41965 | 4.401 | 70.68 | -0.2333 | 0.0455 | 0.2788 | 925.7882 | 0.139262 | -418.006842 | -417.999867 | -417.998923 | -418.038371 | 27.44 | O=C1NCC2C3CC3N12 | O=C1NCC2C3CC3N12 | true | CC1CCC2C3CC3C12 | O=C1NCC2C3CC3N12 | 124.143 | 30.9207 | -0.2177 | 1 | 1 |
74,447 | 2.61992 | 1.37354 | 1.16527 | 0.3198 | 91.95 | -0.2251 | 0.0325 | 0.2576 | 1,217.9119 | 0.206239 | -351.175931 | -351.167003 | -351.166059 | -351.209014 | 35.363 | CC1=CC2(C)CCC2C1 | CC1=CC2(C)CCC2C1 | true | CC1CC2CCC2(C)C1 | C1=CC2CCC2C1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
11,067 | 3.2733 | 2.23979 | 1.89022 | 1.5764 | 65.87 | -0.2401 | 0.0641 | 0.3042 | 784.779 | 0.15619 | -384.950042 | -384.943361 | -384.942417 | -384.980369 | 27.407 | OC12CCC(C1)OC2 | OC12CCC(C1)OC2 | true | CC12CCC(CC1)C2 | C1CC2CC1CO2 | 114.144 | 28.5408 | 0.3002 | 2 | 1 |
111,905 | 3.0549 | 1.10116 | 0.85857 | 2.6818 | 86.17 | -0.235 | -0.0151 | 0.2199 | 1,412.101 | 0.181185 | -387.138983 | -387.129409 | -387.128465 | -387.173708 | 35.463 | CCC1C=C(C)CC1=O | CCC1C=C(C)CC1=O | true | CCC1CC(C)CC1C | O=C1CC=CC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
95,170 | 2.61093 | 1.40077 | 1.06477 | 1.6657 | 77.53 | -0.2182 | 0.0733 | 0.2915 | 1,197.7734 | 0.182571 | -424.212837 | -424.204102 | -424.203158 | -424.245734 | 34.641 | CC1COC2CC2(O)C1 | CC1COC2CC2(O)C1 | true | CC1CCC2CC2(C)C1 | C1COC2CC2C1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
93,042 | 2.34017 | 1.68612 | 1.16527 | 0.2454 | 90.38 | -0.2332 | 0.0314 | 0.2647 | 1,158.8434 | 0.208385 | -351.169475 | -351.161209 | -351.160265 | -351.201914 | 33.466 | CC1CC=CC2CCC12 | CC1CC=CC2CCC12 | true | CC1CCCC2CCC12 | C1=CC2CCC2CC1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
70,745 | 2.38208 | 1.50852 | 1.12165 | 1.968 | 84.42 | -0.2512 | 0.0798 | 0.331 | 1,197.9797 | 0.207423 | -388.301767 | -388.293155 | -388.292211 | -388.334374 | 34.69 | CC12CCCCCC1O2 | CC12CCCCCC1O2 | true | CC12CCCCCC1C2 | C1CCC2OC2CC1 | 126.199 | 36.363 | 2.108 | 1 | 0 |
131,148 | 3.73512 | 1.25881 | 1.03136 | 2.1091 | 70.78 | -0.2547 | -0.0123 | 0.2425 | 1,130.8274 | 0.124284 | -437.861159 | -437.853446 | -437.852502 | -437.893954 | 29.475 | OC1(CC1)C1=NOC=C1 | OC1(c2ccon2)CC1 | false | CC1(C2CCCC2)CC1 | c1cc(C2CC2)no1 | 125.127 | 29.6338 | 0.656 | 3 | 1 |
100,856 | 1.99308 | 1.15311 | 0.77821 | 3.0833 | 74.13 | -0.2549 | -0.0592 | 0.1956 | 1,434.6334 | 0.154595 | -460.169321 | -460.158522 | -460.157578 | -460.206404 | 36.724 | CC(CO)C(C=O)C=O | CC(CO)C(C=O)C=O | true | CCC(C)C(CC)CC | 130.143 | 31.8678 | -0.3712 | 3 | 1 | |
47,084 | 3.21048 | 1.55314 | 1.09276 | 6.0796 | 73.38 | -0.214 | -0.0265 | 0.1875 | 1,048.4023 | 0.127745 | -437.926596 | -437.919628 | -437.918684 | -437.958109 | 26.947 | O=C1OCC2CNC=C12 | O=C1OCC2CNC=C12 | true | CC1CCC2CCCC12 | O=C1OCC2CNC=C12 | 125.127 | 30.5347 | -0.3535 | 3 | 1 |
110,580 | 3.09781 | 1.27089 | 1.05948 | 1.7308 | 86.76 | -0.2248 | 0.082 | 0.3068 | 1,248.7967 | 0.193755 | -367.127002 | -367.118232 | -367.117288 | -367.160271 | 34.092 | CCC1C2C3CN2C13C | CCC1C2C3CN2C13C | true | CCC1C2C3CC2C13C | C1C2C3CN2C13 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
45,777 | 3.55195 | 1.13071 | 0.89405 | 1.4495 | 67.83 | -0.2718 | -0.0366 | 0.2352 | 1,215.8114 | 0.100171 | -436.694572 | -436.686645 | -436.685701 | -436.727787 | 28.649 | O=C1OC=NC1CC#C | C#CCC1N=COC1=O | false | CCCC1CCCC1C | O=C1CN=CO1 | 123.111 | 31.822 | -0.0366 | 3 | 0 |
71,743 | 2.88923 | 2.21091 | 1.67588 | 1.2407 | 72.28 | -0.2252 | 0.0775 | 0.3027 | 855.8312 | 0.150379 | -401.906109 | -401.899802 | -401.898858 | -401.93631 | 27.009 | CC12CN3C4C3C1OC24 | CC12CN3C4C3C1OC42 | false | CC12CC3C4C3C1CC42 | C1C2C3OC2C2C3N12 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
14,591 | 4.09677 | 1.0915 | 0.86643 | 5.1235 | 64.86 | -0.2736 | -0.0377 | 0.2359 | 1,216.0787 | 0.095293 | -394.817372 | -394.809334 | -394.808389 | -394.850785 | 27.018 | O=CNC=NCC#N | N#CCN=CNC=O | false | CCCCCCCC | 111.104 | 28.1717 | -0.71572 | 3 | 1 | |
43,645 | 3.64263 | 1.06892 | 0.86602 | 3.1636 | 79.54 | -0.2483 | -0.0358 | 0.2124 | 1,291.6403 | 0.123889 | -400.737785 | -400.729609 | -400.728665 | -400.77107 | 30.635 | N=C1OC(CC#C)C=C1 | C#CCC1C=CC(=N)O1 | false | CCCC1CCC(C)C1 | N=C1C=CCO1 | 121.139 | 35.1897 | 0.94197 | 2 | 1 |
53,824 | 3.90549 | 0.94157 | 0.80331 | 2.9526 | 74.58 | -0.2492 | -0.054 | 0.1952 | 1,441.0724 | 0.145094 | -439.086877 | -439.077384 | -439.076439 | -439.12245 | 33.711 | CC(=O)C(=N)OC1CC1 | CC(=O)C(=N)OC1CC1 | true | CC(C)C(C)CC1CC1 | C1CC1 | 127.143 | 32.5147 | 0.73167 | 3 | 1 |
21,557 | 4.15564 | 1.91472 | 1.31162 | 1.6512 | 67.37 | -0.2121 | -0.0579 | 0.1542 | 859.852 | 0.097886 | -390.947071 | -390.940375 | -390.939431 | -390.977691 | 25.881 | NC1=CC(=N)NN=N1 | N=c1cc(N)nn[nH]1 | false | CC1CCCC(C)C1 | N=c1ccnn[nH]1 | 111.108 | 26.6498 | -1.13363 | 4 | 3 |
76,532 | 2.62631 | 1.26962 | 1.21509 | 1.3971 | 71.32 | -0.2475 | -0.0353 | 0.2122 | 1,122.4078 | 0.133356 | -458.936426 | -458.927511 | -458.926567 | -458.970222 | 32.449 | CC1C(O)C11OCC1=O | CC1C(O)C12OCC2=O | false | CC1CCC12C(C)C2C | O=C1COC12CC2 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
88,358 | 2.15067 | 1.36523 | 0.91636 | 3.5054 | 79.15 | -0.2469 | 0.0106 | 0.2575 | 1,264.8256 | 0.133703 | -380.804736 | -380.795285 | -380.794341 | -380.83949 | 33.919 | CN1CC1C(C#C)C#N | C#CC(C#N)C1CN1C | false | CCC(CC)C1CC1C | C1CN1 | 120.155 | 34.354 | 0.07338 | 2 | 0 |
129,979 | 4.75916 | 0.88182 | 0.78957 | 5.1521 | 65.08 | -0.2469 | -0.0291 | 0.2178 | 1,369.5215 | 0.100396 | -470.023333 | -470.015045 | -470.014101 | -470.057426 | 29.191 | NC1=NC(CC=O)=NO1 | Nc1nc(CC=O)no1 | false | CCCC1CCC(C)C1 | c1ncon1 | 127.103 | 28.4784 | -0.6068 | 5 | 1 |
76,047 | 2.46352 | 1.29194 | 1.08403 | 1.7703 | 82.34 | -0.242 | 0.0395 | 0.2815 | 1,202.0402 | 0.157229 | -385.82041 | -385.811194 | -385.81025 | -385.85445 | 34.107 | CC1C(C#C)C11COC1 | C#CC1C(C)C12COC2 | false | CCC1C(C)C12CCC2 | C1CC12COC2 | 122.167 | 34.739 | 0.9021 | 1 | 0 |
73,488 | 2.51861 | 2.17748 | 1.57253 | 0.972 | 73.34 | -0.2266 | 0.0687 | 0.2953 | 905.384 | 0.161899 | -423.014097 | -423.007241 | -423.006297 | -423.044771 | 29.178 | OC12CCC3OC1CC23 | OC12CCC3OC1CC32 | false | CC12CCC3CC1CC32 | C1CC2C3CC2C1O3 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
126,962 | 6.47157 | 0.80157 | 0.72145 | 4.8959 | 73.94 | -0.2117 | 0.0359 | 0.2476 | 1,546.1311 | 0.136455 | -451.321309 | -451.312412 | -451.311468 | -451.355431 | 32.354 | CCNC1=NOC(=N)N1 | CCNc1noc(=N)[nH]1 | false | CCCC1CCC(C)C1 | N=c1[nH]cno1 | 128.135 | 30.8721 | -0.08603 | 4 | 3 |
82,345 | 2.32049 | 1.68862 | 1.34616 | 4.1261 | 74.05 | -0.2248 | 0.0218 | 0.2466 | 1,017.4775 | 0.150503 | -398.113521 | -398.105482 | -398.104537 | -398.145933 | 31.369 | NC1C2CC2NC1C#N | N#CC1NC2CC2C1N | false | CCC1CC2CC2C1C | C1CC2CC2N1 | 123.159 | 32.4071 | -0.80242 | 3 | 2 |
122,197 | 3.5235 | 0.81298 | 0.77615 | 2.1192 | 83.21 | -0.2485 | 0.0794 | 0.3279 | 1,627.3305 | 0.20418 | -425.414752 | -425.404561 | -425.403617 | -425.450465 | 37.683 | CCOCC1(O)CCC1 | CCOCC1(O)CCC1 | true | CCCCC1(C)CCC1 | C1CCC1 | 130.187 | 35.2938 | 0.9379 | 2 | 1 |
83,275 | 2.59461 | 1.2501 | 1.12944 | 1.4529 | 84.66 | -0.2522 | 0.0711 | 0.3233 | 1,232.0573 | 0.207664 | -388.293968 | -388.284976 | -388.284032 | -388.327264 | 35.449 | CC1C2CCC(O)CC12 | CC1C2CCC(O)CC12 | true | CC1CCC2C(C)C2C1 | C1CCC2CC2C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
110,743 | 2.51743 | 1.27615 | 1.07398 | 4.1361 | 75.98 | -0.2691 | 0.0043 | 0.2734 | 1,230.6289 | 0.157679 | -423.035512 | -423.026328 | -423.025384 | -423.069762 | 33.501 | CCC1C2OC(=O)C12C | CCC1C2OC(=O)C12C | true | CCC1C2CC(C)C12C | O=C1OC2CC12 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
3,587 | 4.73112 | 3.26011 | 2.57156 | 1.8629 | 58.88 | -0.2538 | 0.083 | 0.3368 | 579.4512 | 0.127339 | -308.493663 | -308.488413 | -308.487469 | -308.522312 | 21.576 | C1C2CC3OC3C12 | C1C2CC2C2OC12 | false | C1C2CC2C2CC12 | C1C2CC2C2OC12 | 96.129 | 24.875 | 0.7936 | 1 | 0 |
95,903 | 2.0786 | 1.59909 | 1.27779 | 3.2931 | 75.32 | -0.2457 | 0.0344 | 0.2801 | 1,092.166 | 0.15976 | -419.221282 | -419.212058 | -419.211114 | -419.25559 | 34.294 | CC1(NCCC1O)C#N | CC1(C#N)NCCC1O | false | CCC1(C)CCCC1C | C1CCNC1 | 126.159 | 32.6445 | -0.37712 | 3 | 2 |
26,872 | 3.11377 | 1.45076 | 0.99595 | 7.4673 | 74.14 | -0.2227 | -0.0464 | 0.1762 | 1,123.6777 | 0.112231 | -454.018492 | -454.010003 | -454.009058 | -454.051547 | 31.044 | CC1=C(N)OC(=O)N=C1 | Cc1cnc(=O)oc1N | false | CC1CCC(C)C(C)C1 | O=c1nccco1 | 126.115 | 31.9224 | -0.07458 | 4 | 1 |
105,208 | 2.19273 | 1.52139 | 1.08878 | 4.9102 | 68.23 | -0.24 | 0.0171 | 0.2572 | 1,141.244 | 0.146522 | -476.228321 | -476.218932 | -476.217988 | -476.262406 | 34.563 | C[NH2+]C1(CC1O)C([O-])=O | C[NH2+]C1(C(=O)[O-])CC1O | false | CCC1(C(C)C)CC1C | C1CC1 | 131.131 | 26.2112 | -3.5671 | 3 | 2 |
112,984 | 3.92632 | 0.9477 | 0.86658 | 2.6803 | 71.6 | -0.2507 | 0.061 | 0.3117 | 1,367.1845 | 0.158758 | -460.1143 | -460.105516 | -460.104572 | -460.14889 | 32.03 | OCC1CC(O1)C1CO1 | OCC1CC(C2CO2)O1 | false | CCC1CC(C2CC2)C1 | C1CC(C2CO2)O1 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
52,719 | 3.17718 | 0.64955 | 0.55646 | 4.572 | 86.61 | -0.2448 | 0.0165 | 0.2612 | 1,961.8841 | 0.156882 | -382.046886 | -382.035929 | -382.034985 | -382.085289 | 37.003 | CC#CC(C)NCC#N | CC#CC(C)NCC#N | true | CCCCC(C)CCC | 122.171 | 36.5277 | 0.51138 | 2 | 1 | |
53,285 | 2.46456 | 0.90025 | 0.769 | 2.0553 | 88.63 | -0.244 | 0.0295 | 0.2735 | 1,619.9787 | 0.179134 | -387.056457 | -387.045605 | -387.04466 | -387.093828 | 38.025 | CC#CC1OC1C(C)C | CC#CC1OC1C(C)C | true | CCCC1CC1C(C)C | C1CO1 | 124.183 | 36.949 | 1.4331 | 1 | 0 |
117,142 | 4.27804 | 0.76665 | 0.65811 | 1.1183 | 76.59 | -0.2492 | -0.0144 | 0.2347 | 1,658.1498 | 0.157855 | -456.371887 | -456.361433 | -456.360488 | -456.408522 | 35.896 | CN(C=N)C(=O)CCO | CN(C=N)C(=O)CCO | true | CCCC(C)C(C)CC | 130.147 | 33.2565 | -0.56573 | 3 | 2 | |
24,870 | 2.02009 | 2.01999 | 1.01002 | 0.0008 | 57.56 | -0.2836 | -0.0154 | 0.2681 | 1,041.3649 | 0.080931 | -506.08897 | -506.081981 | -506.081037 | -506.120828 | 25.883 | O=C1NC(=O)NC(=O)N1 | O=c1[nH]c(=O)[nH]c(=O)[nH]1 | false | CC1CC(C)CC(C)C1 | O=c1[nH]c(=O)[nH]c(=O)[nH]1 | 129.075 | 28.3041 | -2.2485 | 3 | 3 |
81,294 | 2.31847 | 1.7496 | 1.60002 | 3.479 | 72.43 | -0.2524 | 0.0137 | 0.266 | 963.5407 | 0.149349 | -439.079409 | -439.071799 | -439.070855 | -439.111345 | 29.643 | CC1C2COC(=N)C1O2 | CC1C2COC(=N)C1O2 | true | CC1CCC2CC1C2C | N=C1OCC2CC1O2 | 127.143 | 31.5037 | 0.39737 | 3 | 1 |
57,583 | 3.01975 | 0.78338 | 0.72234 | 1.5818 | 75.05 | -0.27 | -0.0813 | 0.1888 | 1,558.0504 | 0.106889 | -457.738712 | -457.72825 | -457.727306 | -457.775747 | 34.611 | CC(O)(C=O)C#CC=O | CC(O)(C#CC=O)C=O | false | CCCCC(C)(C)CC | 126.111 | 30.5278 | -0.8614 | 3 | 1 | |
37,652 | 3.30866 | 2.39338 | 2.12871 | 0.9679 | 68.04 | -0.2296 | 0.0569 | 0.2866 | 728.8225 | 0.12842 | -400.661291 | -400.65632 | -400.655376 | -400.690316 | 22.537 | O1C2C3C4C3N3C4C1C23 | O1C2C3C4C5C1C2N5C34 | false | C1C2C3C1C1C4C2C3C14 | O1C2C3C4C5C1C2N5C34 | 121.139 | 28.844 | -0.5516 | 2 | 0 |
64,710 | 3.89117 | 1.10766 | 1.04562 | 1.9534 | 80.75 | -0.2353 | 0.0498 | 0.2852 | 1,212.9613 | 0.156615 | -385.816792 | -385.807908 | -385.806964 | -385.850096 | 34.397 | CC1(CC#C)OC2CC12 | C#CCC1(C)OC2CC21 | false | CCCC1(C)CC2CC21 | C1OC2CC12 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
72,151 | 2.5807 | 2.02485 | 1.78032 | 2.0119 | 69.03 | -0.2085 | 0.0632 | 0.2716 | 864.5001 | 0.150678 | -439.054784 | -439.048235 | -439.047291 | -439.085201 | 27.885 | OC12CN3CC1OC2C3 | OC12CN3CC1OC2C3 | true | CC12CC3CC1CC2C3 | C1C2OC3CN1CC23 | 127.143 | 30.0508 | -1.1859 | 3 | 1 |
102,407 | 1.60673 | 1.21355 | 1.1854 | 1.0724 | 91.89 | -0.2435 | 0.0809 | 0.3244 | 1,417.4245 | 0.249064 | -390.693798 | -390.681711 | -390.680767 | -390.730651 | 44.267 | CCC(CC)(CC)OC | CCC(CC)(CC)OC | true | CCC(CC)(CC)CC | 130.231 | 40.613 | 2.6016 | 1 | 0 | |
67,432 | 2.72668 | 1.52765 | 1.26548 | 5.2654 | 71.56 | -0.2331 | -0.0195 | 0.2137 | 1,018.2692 | 0.123955 | -437.816909 | -437.809276 | -437.808332 | -437.848998 | 29.409 | OC12C3CC1NC23C=O | O=CC12NC3CC1C32O | false | CCC12CC3CC1C32C | C1C2NC3C1C23 | 125.127 | 28.7755 | -1.3395 | 3 | 2 |
55,588 | 4.21269 | 0.78407 | 0.70759 | 2.7689 | 70.38 | -0.2596 | -0.0404 | 0.2192 | 1,562.9521 | 0.120897 | -475.073171 | -475.063388 | -475.062444 | -475.110401 | 32.782 | CC(=O)CC(=O)OC=N | CC(=O)CC(=O)OC=N | true | CCCC(C)CC(C)C | 129.115 | 30.1737 | 0.11577 | 4 | 1 | |
60,200 | 3.42919 | 0.75177 | 0.67709 | 2.7841 | 81.12 | -0.2591 | -0.0403 | 0.2189 | 1,714.3494 | 0.17921 | -424.220847 | -424.210559 | -424.209615 | -424.257452 | 36.674 | CC(C)CC1OC1C=O | CC(C)CC1OC1C=O | true | CCC1CC1CC(C)C | C1CO1 | 128.171 | 34.18 | 0.9988 | 2 | 0 |
110,081 | 2.02778 | 1.34611 | 1.01471 | 3.9775 | 76.79 | -0.2419 | -0.0232 | 0.2187 | 1,232.4508 | 0.132378 | -421.770375 | -421.760816 | -421.759872 | -421.805141 | 33.992 | COC1C(C=O)C1C#C | C#CC1C(C=O)C1OC | false | CCC1C(CC)C1CC | C1CC1 | 124.139 | 32.674 | 0.0795 | 2 | 0 |
32,797 | 3.22246 | 1.06983 | 0.83623 | 2.3767 | 79.32 | -0.1797 | 0.0425 | 0.2222 | 1,391.9208 | 0.161368 | -415.415512 | -415.406148 | -415.405204 | -415.450503 | 34.119 | CCNC1=C(N)NC=N1 | CCNc1nc[nH]c1N | false | CCCC1CCCC1C | c1c[nH]cn1 | 126.163 | 37.1638 | 0.4237 | 3 | 3 |
48,769 | 3.10042 | 1.46577 | 1.12874 | 5.5044 | 59.79 | -0.2788 | -0.0505 | 0.2283 | 1,017.0855 | 0.088189 | -493.729895 | -493.722784 | -493.721839 | -493.761887 | 26.175 | O=CC12CC1OC(=O)O2 | O=CC12CC1OC(=O)O2 | true | CCC12CC(C)CC1C2 | O=C1OC2CC2O1 | 128.083 | 24.766 | -0.1368 | 4 | 0 |
71,792 | 3.02368 | 1.95104 | 1.79031 | 0.3585 | 69.65 | -0.2313 | 0.0616 | 0.2928 | 836.2864 | 0.137277 | -421.745766 | -421.739477 | -421.738533 | -421.775935 | 27.04 | OC12CC3C4OC1C4C23 | OC12CC3C4OC1C4C32 | false | CC12CC3C4CC1C4C32 | C1C2C3OC4C1C2C34 | 124.139 | 28.6978 | -0.2356 | 2 | 1 |
45,209 | 3.27394 | 1.83691 | 1.46327 | 3.8889 | 68.9 | -0.2589 | 0.0032 | 0.2621 | 893.8276 | 0.126994 | -437.865395 | -437.859101 | -437.858157 | -437.896064 | 25.597 | N=C1OC2CC3OC1C23 | N=C1OC2CC3OC1C23 | true | CC1CC2CC3CC1C23 | N=C1OC2CC3OC1C23 | 125.127 | 29.3677 | 0.14977 | 3 | 1 |
4,622 | 5.71464 | 1.59351 | 1.25595 | 7.8031 | 67.68 | -0.2288 | -0.0273 | 0.2015 | 914.4672 | 0.109196 | -378.774585 | -378.767621 | -378.766676 | -378.806296 | 25.026 | CN1C=CC(=O)N=C1 | Cn1ccc(=O)nc1 | false | CC1CCC(C)CC1 | O=c1cc[nH]cn1 | 110.116 | 29.478 | -0.2197 | 3 | 0 |
7,645 | 3.77418 | 1.54737 | 1.34104 | 4.008 | 68.26 | -0.2447 | -0.0281 | 0.2165 | 979.8286 | 0.152921 | -384.952048 | -384.943838 | -384.942894 | -384.985263 | 30.442 | CC(=O)C1CC(O)C1 | CC(=O)C1CC(O)C1 | true | CC1CC(C(C)C)C1 | C1CCC1 | 114.144 | 29.4118 | 0.3463 | 2 | 1 |
84,504 | 2.91662 | 1.67143 | 1.36031 | 0.2683 | 88.26 | -0.2343 | 0.0143 | 0.2486 | 1,036.1579 | 0.185117 | -349.884232 | -349.876923 | -349.875979 | -349.9155 | 30.803 | CC1C=CC23CC(C2)C13 | CC1C=CC23CC(C2)C13 | true | CC1CCC23CC(C2)C13 | C1=CC23CC(C2)C3C1 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
51,599 | 2.89302 | 1.06749 | 0.92689 | 4.7495 | 72.8 | -0.2287 | -0.0019 | 0.2268 | 1,283.4583 | 0.136009 | -455.141369 | -455.13261 | -455.131666 | -455.175722 | 31.534 | N=COC1CC1NC=O | N=COC1CC1NC=O | true | CCCC1CC1CCC | C1CC1 | 128.131 | 31.2614 | -0.50303 | 3 | 2 |
113,812 | 2.88196 | 1.02061 | 0.92085 | 3.0288 | 71.63 | -0.2621 | 0.0705 | 0.3326 | 1,345.5395 | 0.156866 | -460.11116 | -460.101606 | -460.100662 | -460.146631 | 34.247 | CC1OC1C1OC1CO | CC1OC1C1OC1CO | true | CCC1CC1C1CC1C | C1OC1C1CO1 | 130.143 | 30.0818 | -0.4666 | 3 | 1 |
62,002 | 3.94458 | 0.68376 | 0.64145 | 5.6835 | 69.97 | -0.2594 | 0.011 | 0.2704 | 1,696.8171 | 0.134268 | -455.188225 | -455.177976 | -455.177032 | -455.224989 | 35.35 | NC(=O)CCC(O)C#N | N#CC(O)CCC(N)=O | false | CCC(C)CCC(C)C | 128.131 | 30.0482 | -0.86362 | 3 | 2 | |
129,719 | 3.53056 | 1.29011 | 0.94963 | 5.8031 | 67.83 | -0.2334 | -0.0369 | 0.1965 | 1,142.9868 | 0.102143 | -470.026374 | -470.018394 | -470.01745 | -470.05894 | 29.166 | NC1=C(O)N(C=O)N=C1 | Nc1cnn(C=O)c1O | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 127.103 | 30.4527 | -0.7908 | 5 | 2 |
80,727 | 3.70769 | 1.06219 | 0.97515 | 5.3588 | 73.03 | -0.2285 | 0.0257 | 0.2542 | 1,219.4392 | 0.136015 | -417.957358 | -417.94907 | -417.948125 | -417.990704 | 30.901 | OC1C2CN(CC#N)C12 | N#CCN1CC2C(O)C21 | false | CCCC1CC2C(C)C12 | C1NC2CC12 | 124.143 | 30.4708 | -0.81512 | 3 | 1 |
115,913 | 3.59129 | 1.11544 | 0.94005 | 2.4561 | 82.31 | -0.2395 | 0.071 | 0.3106 | 1,326.0875 | 0.196051 | -404.335626 | -404.327003 | -404.326058 | -404.36891 | 33.563 | CCC1CC2NC2CO1 | CCC1CC2NC2CO1 | true | CCC1CCC2CC2C1 | C1CC2NC2CO1 | 127.187 | 35.3597 | 0.5257 | 2 | 1 |
125,059 | 3.0392 | 1.31852 | 0.99037 | 4.7699 | 76.3 | -0.2248 | -0.0045 | 0.2203 | 1,187.4333 | 0.138043 | -414.168876 | -414.160641 | -414.159697 | -414.202707 | 29.692 | CC1=C(N=NN1)C1CN1 | Cc1[nH]nnc1C1CN1 | false | CC1CCCC1C1CC1 | c1[nH]nnc1C1CN1 | 124.147 | 31.8634 | -0.24258 | 3 | 2 |
71,153 | 2.62073 | 1.85188 | 1.45946 | 1.6725 | 78.57 | -0.2446 | 0.0923 | 0.3369 | 972.5455 | 0.159008 | -385.818822 | -385.811228 | -385.810283 | -385.850389 | 30.792 | CC12CC3C(C13)C21CO1 | CC12CC3C1C3C21CO1 | false | CC12CC3C1C3C21CC1 | C1C2C3C1C1(CO1)C23 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
39,050 | 2.48627 | 2.00435 | 1.35623 | 1.4442 | 76.07 | -0.2262 | -0.0075 | 0.2187 | 964.7003 | 0.149752 | -401.89241 | -401.88528 | -401.884336 | -401.92373 | 28.717 | C1C2C3OC3C=CCN12 | C1=CC2OC2C2CN2C1 | false | C1CC2CC2C2CC2C1 | C1=CC2OC2C2CN2C1 | 123.155 | 33.162 | 0.0078 | 2 | 0 |
42,366 | 1.94307 | 1.40284 | 0.93111 | 2.2147 | 77.68 | -0.2437 | -0.0267 | 0.2171 | 1,274.2718 | 0.145506 | -401.899644 | -401.890166 | -401.889222 | -401.934985 | 34.085 | O=C(CC#C)CC1CN1 | C#CCC(=O)CC1CN1 | false | CCCC(C)CC1CC1 | C1CN1 | 123.155 | 34.8647 | -0.0593 | 2 | 1 |
59,813 | 4.30135 | 0.66754 | 0.60168 | 2.6375 | 83.65 | -0.2394 | 0.0097 | 0.2491 | 1,869.8183 | 0.169868 | -436.521462 | -436.51103 | -436.510086 | -436.557493 | 37.832 | CC(C)N=CNC(N)=O | CC(C)N=CNC(N)=O | true | CC(C)CCCC(C)C | 129.163 | 36.3471 | 0.0914 | 2 | 2 | |
46,556 | 4.04437 | 1.17338 | 1.08015 | 4.8128 | 71.82 | -0.2595 | 0.0531 | 0.3126 | 1,152.6475 | 0.149727 | -439.133376 | -439.125708 | -439.124764 | -439.165813 | 29.61 | O=C1NCC2(CCC2)O1 | O=C1NCC2(CCC2)O1 | true | CC1CCC2(CCC2)C1 | O=C1NCC2(CCC2)O1 | 127.143 | 31.0657 | 0.6489 | 2 | 1 |
93,891 | 2.74623 | 1.39355 | 1.12132 | 1.682 | 84.69 | -0.2567 | 0.0826 | 0.3393 | 1,209.0233 | 0.207085 | -388.302332 | -388.293469 | -388.292525 | -388.33543 | 34.966 | CC1CCC(C)C2OC12 | CC1CCC(C)C2OC12 | true | CC1CCC(C)C2CC12 | C1CCC2OC2C1 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
68,657 | 4.06199 | 1.06692 | 0.98175 | 4.0449 | 73.48 | -0.2493 | 0.0242 | 0.2736 | 1,217.5317 | 0.147351 | -439.060866 | -439.052369 | -439.051424 | -439.094524 | 32.241 | OC12CC(C1)(C2)NC=O | O=CNC12CC(O)(C1)C2 | false | CCCC12CC(C)(C1)C2 | C1C2CC1C2 | 127.143 | 30.7315 | -0.6002 | 2 | 2 |
89,866 | 3.77198 | 0.99621 | 0.88064 | 5.0802 | 79.03 | -0.2296 | 0.0116 | 0.2412 | 1,338.9468 | 0.147534 | -398.082556 | -398.073926 | -398.072982 | -398.116126 | 31.887 | CN1CC2(C1)NC2C#N | CN1CC2(C1)NC2C#N | true | CCC1CC12CC(C)C2 | C1NCC12CN2 | 123.159 | 32.7647 | -0.83402 | 3 | 1 |
43,862 | 3.89632 | 1.02019 | 0.89347 | 2.7697 | 67.53 | -0.2653 | -0.0487 | 0.2166 | 1,233.7307 | 0.098465 | -436.675189 | -436.66723 | -436.666286 | -436.708468 | 29.071 | O=C1CC2(C1)OC2C#N | N#CC1OC12CC(=O)C2 | false | CCC1CC12CC(C)C2 | O=C1CC2(CO2)C1 | 123.111 | 27.458 | 0.01048 | 3 | 0 |
50,715 | 3.06195 | 1.19022 | 0.90164 | 2.8112 | 78.02 | -0.244 | -0.0258 | 0.2182 | 1,272.9397 | 0.15931 | -423.030789 | -423.022212 | -423.021268 | -423.064772 | 31.527 | O=CC1COCC=CC1 | O=CC1CC=CCOC1 | false | CCC1CCCCCC1 | C1=CCOCCC1 | 126.155 | 34.13 | 0.778 | 2 | 0 |
97,242 | 2.53661 | 1.55644 | 1.02826 | 4.7914 | 74.88 | -0.2503 | -0.0325 | 0.2178 | 1,152.6845 | 0.136098 | -455.149046 | -455.140426 | -455.139482 | -455.183371 | 30.696 | CN=C1OCCOC1=N | CN=C1OCCOC1=N | true | CCC1CCCCC1C | N=C1OCCOC1=N | 128.131 | 32.9897 | 0.03877 | 4 | 1 |
102,768 | 2.32172 | 0.87581 | 0.6863 | 3.8637 | 86.49 | -0.2445 | 0.0255 | 0.2699 | 1,698.7861 | 0.168271 | -403.157917 | -403.146692 | -403.145748 | -403.19733 | 37.723 | CCC(NC=O)C#CC | CC#CC(CC)NC=O | false | CCCC(CC)CCC | 125.171 | 36.7287 | 0.5343 | 1 | 1 | |
44,202 | 3.81541 | 1.12977 | 1.103 | 3.473 | 80.83 | -0.2359 | -0.0069 | 0.2291 | 1,181.1354 | 0.159486 | -385.870216 | -385.862381 | -385.861437 | -385.902859 | 30.635 | O=C1CC2C1C21CCC1 | O=C1CC2C1C21CCC1 | true | CC1CC2C1C21CCC1 | O=C1CC2C1C21CCC1 | 122.167 | 32.888 | 1.3755 | 1 | 0 |
109,746 | 2.62981 | 1.082 | 0.99322 | 2.0117 | 77.64 | -0.2301 | -0.0289 | 0.2012 | 1,318.9614 | 0.168106 | -440.262148 | -440.251794 | -440.25085 | -440.297825 | 36.878 | CN1C(CO)C1C(C)=O | CC(=O)C1C(CO)N1C | false | CCC1C(C)C1C(C)C | C1CN1 | 129.159 | 33.1058 | -0.7497 | 3 | 1 |
53,170 | 3.09073 | 1.03503 | 0.872 | 2.5396 | 75.77 | -0.2327 | -0.0345 | 0.1982 | 1,341.0645 | 0.10989 | -420.568297 | -420.559529 | -420.558585 | -420.604056 | 30.339 | CC#CC1C2OC2C1=O | CC#CC1C(=O)C2OC12 | false | CCCC1C(C)C2CC12 | O=C1CC2OC12 | 122.123 | 30.608 | -0.024 | 2 | 0 |
31,491 | 3.21918 | 1.14104 | 0.85237 | 3.2227 | 73.11 | -0.1993 | 0.0086 | 0.2079 | 1,322.6186 | 0.135319 | -455.179833 | -455.17022 | -455.169275 | -455.214974 | 33.519 | CC1=C(N)N=C(CO)O1 | Cc1oc(CO)nc1N | false | CCC1CC(C)C(C)C1 | c1cocn1 | 128.131 | 31.5752 | 0.05752 | 4 | 2 |
109,283 | 2.89698 | 1.21261 | 0.91026 | 4.779 | 75.47 | -0.2231 | 0.0035 | 0.2266 | 1,287.5275 | 0.148464 | -439.146173 | -439.137446 | -439.136501 | -439.180228 | 31.885 | CCC1=CCOC(=O)N1 | CCC1=CCOC(=O)N1 | true | CCC1CCCC(C)C1 | O=C1NC=CCO1 | 127.143 | 32.8577 | 1.0201 | 2 | 1 |
61,440 | 3.19804 | 0.96093 | 0.79012 | 14.8144 | 79.12 | -0.1732 | -0.0481 | 0.1251 | 1,402.4412 | 0.146677 | -472.41025 | -472.400888 | -472.399944 | -472.445002 | 34.949 | NC(CC([O-])=O)C(N)=[NH2+] | NC(=[NH2+])C(N)CC(=O)[O-] | false | CC(C)CC(C)C(C)C | 131.135 | 28.7192 | -4.43 | 3 | 3 | |
111,341 | 2.43244 | 1.55466 | 1.13401 | 2.2456 | 76.35 | -0.2415 | 0.0747 | 0.3162 | 1,138.0515 | 0.157605 | -422.950761 | -422.942193 | -422.941249 | -422.984229 | 32.094 | COC1C2OC2C11CC1 | COC1C2OC2C12CC2 | false | CCC1C2CC2C12CC2 | C1CC12CC1OC12 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
96,218 | 2.79569 | 1.35553 | 0.96602 | 3.9378 | 80.39 | -0.2529 | -0.061 | 0.1919 | 1,214.0667 | 0.160519 | -423.063955 | -423.055766 | -423.054822 | -423.096677 | 31.707 | OC1CCCC=C1C=O | O=CC1=CCCCC1O | false | CCC1CCCCC1C | C1=CCCCC1 | 126.155 | 34.0048 | 0.6565 | 2 | 1 |
112,837 | 2.82584 | 1.13647 | 0.91926 | 1.4367 | 84.92 | -0.2521 | 0.0758 | 0.3279 | 1,368.2647 | 0.206763 | -388.295026 | -388.285848 | -388.284904 | -388.328817 | 35.8 | CCC1CC(O)C2CC12 | CCC1CC(O)C2CC12 | true | CCC1CC(C)C2CC12 | C1CC2CC2C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
131,798 | 6.68224 | 0.77577 | 0.70111 | 4.3052 | 59.89 | -0.2845 | -0.0171 | 0.2674 | 1,488.8939 | 0.099691 | -510.973226 | -510.964909 | -510.963964 | -511.007517 | 28.652 | OCCC1=NOC(=O)O1 | O=c1onc(CCO)o1 | false | CCCC1CCC(C)C1 | O=c1ocno1 | 131.087 | 25.8288 | -0.8374 | 5 | 1 |
62,638 | 2.71667 | 1.61665 | 1.18502 | 0.1949 | 90.65 | -0.2751 | 0.0958 | 0.3709 | 1,149.0343 | 0.20441 | -351.092482 | -351.083401 | -351.082457 | -351.125493 | 36.159 | CC1(C)C2C3CC2(C)C13 | CC1(C)C2C3CC2(C)C31 | false | CC1(C)C2C3CC2(C)C31 | C1C2C3CC2C13 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
94,130 | 1.9241 | 1.58149 | 1.25693 | 2.0112 | 80.81 | -0.2581 | -0.0032 | 0.2549 | 1,117.8882 | 0.132157 | -384.594762 | -384.585314 | -384.584369 | -384.629136 | 34.858 | CC1COC1(C#C)C#C | C#CC1(C#C)OCC1C | false | CCC1(CC)CCC1C | C1COC1 | 120.151 | 35.513 | 0.6579 | 1 | 0 |
75,506 | 2.2047 | 1.73567 | 1.07418 | 0.2046 | 91.68 | -0.2236 | 0.0333 | 0.2569 | 1,205.1832 | 0.208213 | -351.173669 | -351.165274 | -351.16433 | -351.206311 | 33.702 | CC1=CCCC2CCC12 | CC1=CCCC2CCC12 | true | CC1CCCC2CCC12 | C1=CC2CCC2CC1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
13,497 | 3.23132 | 1.66049 | 1.42604 | 3.4165 | 64.24 | -0.2214 | 0.005 | 0.2264 | 943.3889 | 0.141648 | -401.002689 | -400.994436 | -400.993492 | -401.035632 | 29.406 | CN(C)C1COC1=O | CN(C)C1COC1=O | true | CC(C)C1CCC1C | O=C1CCO1 | 115.132 | 28.434 | -0.5266 | 3 | 0 |
110,608 | 2.98467 | 1.21343 | 1.08091 | 1.6165 | 85.66 | -0.2472 | 0.092 | 0.3392 | 1,253.3196 | 0.194495 | -367.162969 | -367.154019 | -367.153075 | -367.196527 | 34.704 | CCC1C2C3NC3(C)C12 | CCC1C2C3NC3(C)C12 | true | CCC1C2C3CC3(C)C12 | C1C2C1C1NC21 | 123.199 | 36.0897 | 1.0027 | 1 | 1 |
9,964 | 2.53353 | 1.62469 | 1.45574 | 1.2055 | 71.22 | -0.241 | 0.0697 | 0.3107 | 1,024.0558 | 0.174239 | -386.124543 | -386.114781 | -386.113837 | -386.158515 | 35.919 | CCC1(O)C(C)C1O | CCC1(O)C(C)C1O | true | CCC1(C)C(C)C1C | C1CC1 | 116.16 | 30.4116 | 0.1381 | 2 | 2 |
116,036 | 2.40787 | 1.36012 | 0.99494 | 1.0039 | 87.5 | -0.2411 | 0.0248 | 0.2659 | 1,302.1236 | 0.20602 | -388.307688 | -388.298268 | -388.297324 | -388.341577 | 36.126 | CCC1OCC=CC1C | CCC1OCC=CC1C | true | CCC1CCCCC1C | C1=CCOCC1 | 126.199 | 38.335 | 1.9875 | 1 | 0 |
405 | 6.13748 | 3.07004 | 2.45758 | 1.2031 | 52.54 | -0.2424 | 0.035 | 0.2774 | 544.2268 | 0.094491 | -269.176442 | -269.170213 | -269.169268 | -269.205661 | 23.372 | OC1(CC1)C#C | C#CC1(O)CC1 | false | CCC1(C)CC1 | C1CC1 | 82.102 | 23.0168 | 0.1445 | 1 | 1 |
17,669 | 3.86537 | 1.48573 | 1.28898 | 1.2213 | 67.85 | -0.2549 | 0.0783 | 0.3332 | 992.7335 | 0.152037 | -384.898957 | -384.890535 | -384.88959 | -384.931534 | 31.445 | CC1(CC1O)C1CO1 | CC1(C2CO2)CC1O | false | CC1CC1(C)C1CC1 | C1CC1C1CO1 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
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