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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
12,371 | 2.7551 | 2.01954 | 1.34995 | 1.5294 | 77.02 | -0.2377 | 0.0222 | 0.2599 | 981.4125 | 0.178275 | -349.030348 | -349.02219 | -349.021246 | -349.062432 | 31.607 | CC1=CCCCC1O | CC1=CCCCC1O | true | CC1CCCCC1C | C1=CCCCC1 | 112.172 | 33.6148 | 1.4775 | 1 | 1 |
42,008 | 3.17362 | 1.57131 | 1.13801 | 3.0732 | 76.09 | -0.2236 | 0.031 | 0.2547 | 1,080.0866 | 0.1635 | -419.217163 | -419.209713 | -419.208769 | -419.249484 | 29.016 | C1CC2NCCOC2=N1 | C1CC2NCCOC2=N1 | true | C1CCC2CCCC2C1 | C1CC2NCCOC2=N1 | 126.159 | 34.6617 | -0.223 | 3 | 1 |
1,041 | 7.07354 | 1.93836 | 1.66451 | 2.097 | 58.91 | -0.2358 | 0.0065 | 0.2423 | 754.0224 | 0.11492 | -324.616343 | -324.609931 | -324.608986 | -324.64706 | 22.821 | CCC1=CN=CO1 | CCc1cnco1 | false | CCC1CCCC1 | c1cocn1 | 97.117 | 25.881 | 1.237 | 2 | 0 |
27,631 | 2.99106 | 1.31711 | 0.91968 | 0.7947 | 73.86 | -0.2153 | -0.0099 | 0.2054 | 1,189.7855 | 0.099821 | -436.700931 | -436.692665 | -436.691721 | -436.733702 | 30.533 | CC1=C(N=C(O)O1)C#C | C#Cc1nc(O)oc1C | false | CCC1CC(C)CC1C | c1cocn1 | 123.111 | 30.8398 | 0.66992 | 3 | 1 |
75,678 | 3.11944 | 1.31663 | 1.10534 | 2.5662 | 61.45 | -0.2653 | -0.0686 | 0.1967 | 1,043.3327 | 0.074905 | -472.582978 | -472.574915 | -472.573971 | -472.616105 | 28.234 | OC1C(=O)C2OC12C#N | N#CC12OC1C(=O)C2O | false | CCC12CC1C(C)C2C | O=C1CC2OC12 | 125.083 | 24.2308 | -1.40882 | 4 | 1 |
80,348 | 2.2153 | 1.52469 | 1.37377 | 1.2724 | 73.89 | -0.2419 | 0.0341 | 0.276 | 1,040.3018 | 0.133666 | -421.750806 | -421.741937 | -421.740993 | -421.783822 | 33.98 | OC1C2CC(C#C)C12O | C#CC1CC2C(O)C12O | false | CCC1CC2C(C)C12C | C1CC2CC12 | 124.139 | 31.3866 | -0.6387 | 2 | 2 |
53,944 | 1.78858 | 1.23385 | 1.03991 | 1.3052 | 67.73 | -0.1796 | 0.0384 | 0.2181 | 1,266.8055 | 0.131932 | -492.337307 | -492.325776 | -492.324832 | -492.375667 | 38.663 | CC(O)(C(N)=[NH2+])C([O-])=O | CC(O)(C(N)=[NH2+])C(=O)[O-] | false | CC(C)C(C)(C)C(C)C | 132.119 | 26.7506 | -4.3964 | 3 | 3 | |
63,659 | 3.94544 | 0.76334 | 0.72649 | 2.8955 | 80.1 | -0.2491 | 0.074 | 0.3231 | 1,628.1457 | 0.18016 | -424.187723 | -424.177959 | -424.177015 | -424.222828 | 36.387 | CC1(O)CC1CC1CO1 | CC1(O)CC1CC1CO1 | true | CC1(C)CC1CC1CC1 | C1CC1CC1CO1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
101,912 | 2.17785 | 1.22311 | 0.93643 | 2.7478 | 72.33 | -0.2491 | -0.0246 | 0.2245 | 1,310.3107 | 0.156739 | -460.152207 | -460.14238 | -460.141436 | -460.187817 | 34.898 | CC(=O)C(CO)C1CO1 | CC(=O)C(CO)C1CO1 | true | CCC(C(C)C)C1CC1 | C1CO1 | 130.143 | 30.9968 | -0.4173 | 3 | 1 |
67,427 | 2.67891 | 1.54003 | 1.25688 | 4.8624 | 74.97 | -0.2424 | -0.0249 | 0.2175 | 1,047.5542 | 0.134605 | -421.772012 | -421.764115 | -421.763171 | -421.804437 | 29.946 | CC12C3CC1OC23C=O | CC12C3CC1C2(C=O)O3 | false | CCC12CC3CC1C32C | C1C2OC3C1C23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
36,182 | 4.53635 | 1.14471 | 1.04565 | 1.8575 | 80.45 | -0.2422 | 0.0531 | 0.2954 | 1,171.1166 | 0.147829 | -364.721274 | -364.7135 | -364.712556 | -364.753771 | 30.498 | C#CCC12CC3CC1N23 | C#CCC12CC3CC1N32 | false | CCCC12CC3CC1C32 | C1C2CC3C1N23 | 119.167 | 34.83 | 0.6087 | 1 | 0 |
110,384 | 5.31775 | 0.96301 | 0.95064 | 2.8515 | 79.67 | -0.2384 | 0.0683 | 0.3067 | 1,315.0785 | 0.171192 | -403.044226 | -403.036031 | -403.035087 | -403.076992 | 31.92 | CC1C2C3C(CO)N2C13 | CC1C2C3C(CO)N2C13 | true | CCC1C2C3C(C)C2C13 | C1C2C3CN2C13 | 125.171 | 32.9428 | -0.3204 | 2 | 1 |
77,425 | 1.86157 | 1.63141 | 1.62499 | 0.6937 | 87.09 | -0.2033 | 0.0787 | 0.282 | 1,102.4561 | 0.192035 | -367.127916 | -367.118486 | -367.117542 | -367.161132 | 36.802 | CN1C2(C)C3CC3C12C | CN1C2(C)C3CC3C12C | true | CC1C2(C)C3CC3C12C | C1C2C1C1NC21 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
45,800 | 2.85294 | 1.56909 | 1.09548 | 2.8103 | 75.66 | -0.2261 | -0.0088 | 0.2173 | 1,071.8754 | 0.139344 | -418.023485 | -418.01617 | -418.015226 | -418.055268 | 28.898 | O=C1CC2NC2C=CN1 | O=C1CC2NC2C=CN1 | true | CC1CCCC2CC2C1 | O=C1CC2NC2C=CN1 | 124.143 | 32.6114 | -0.6396 | 2 | 2 |
70,771 | 3.88573 | 1.34181 | 1.12956 | 1.4888 | 77.18 | -0.2404 | 0.0169 | 0.2573 | 1,078.5399 | 0.122079 | -400.601773 | -400.593915 | -400.592971 | -400.633807 | 30.765 | CC12NC3(C#C)C1OC23 | C#CC12NC3(C)C1OC32 | false | CCC12CC3(C)C1CC32 | N1C2C3OC2C13 | 121.139 | 31.7657 | -0.4987 | 2 | 1 |
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 |
49,169 | 3.69353 | 1.38496 | 1.26679 | 3.4015 | 71.58 | -0.2393 | -0.072 | 0.1673 | 995.183 | 0.113415 | -420.607568 | -420.600837 | -420.599893 | -420.638915 | 26.458 | O=CC1=CC2OC1C=C2 | O=CC1=CC2C=CC1O2 | false | CCC1CC2CCC1C2 | C1=CC2C=CC1O2 | 122.123 | 31.948 | 0.4489 | 2 | 0 |
25,706 | 4.84893 | 0.82674 | 0.71252 | 3.8861 | 82.22 | -0.2142 | 0.0391 | 0.2533 | 1,558.6469 | 0.13664 | -380.891869 | -380.882828 | -380.881884 | -380.928346 | 31.473 | CC#CCC1=NC=CN1 | CC#CCc1ncc[nH]1 | false | CCCCC1CCCC1 | c1c[nH]cn1 | 120.155 | 35.7417 | 0.9755 | 1 | 1 |
44,877 | 2.96099 | 1.55172 | 1.38253 | 4.0314 | 72.27 | -0.2367 | -0.0099 | 0.2268 | 982.632 | 0.136857 | -421.808334 | -421.80132 | -421.800376 | -421.839689 | 28.182 | O=C1CC2CC1C21CO1 | O=C1CC2CC1C21CO1 | true | CC1CC2CC1C21CC1 | O=C1CC2CC1C21CO1 | 124.139 | 29.904 | 0.3643 | 2 | 0 |
115,648 | 2.60671 | 1.31224 | 1.04153 | 1.4778 | 79.26 | -0.237 | 0.0708 | 0.3078 | 1,245.9022 | 0.18189 | -424.190054 | -424.180961 | -424.180017 | -424.224379 | 33.55 | COC1CCC11CCO1 | COC1CCC12CCO2 | false | CCC1CCC12CCC2 | C1CC2(C1)CCO2 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
87,549 | 2.57414 | 1.56707 | 1.15639 | 2.9429 | 73.97 | -0.2374 | -0.0116 | 0.2257 | 1,069.2899 | 0.135133 | -421.792662 | -421.784603 | -421.783658 | -421.825295 | 30.852 | OC1CC11C2CC2C1=O | O=C1C2CC2C12CC2O | false | CC1CC12C(C)C1CC12 | O=C1C2CC2C12CC2 | 124.139 | 29.6608 | -0.0438 | 2 | 1 |
87,615 | 2.76642 | 1.56712 | 1.16698 | 4.0133 | 76.58 | -0.2097 | -0.0161 | 0.1935 | 1,069.6393 | 0.136248 | -418.016799 | -418.008656 | -418.007711 | -418.049321 | 31.06 | CN1CC11C=CNC1=O | CN1CC12C=CNC2=O | false | CC1CCCC12CC2C | O=C1NC=CC12CN2 | 124.143 | 32.6437 | -0.6859 | 2 | 1 |
13,299 | 4.92013 | 1.27834 | 1.12496 | 0.6754 | 78.04 | -0.2377 | 0.0272 | 0.265 | 1,078.1791 | 0.153974 | -310.649979 | -310.642164 | -310.64122 | -310.682343 | 29.742 | C#CCC1CC=CC1 | C#CCC1CC=CC1 | true | CCCC1CCCC1 | C1=CCCC1 | 106.168 | 35.314 | 1.9759 | 0 | 0 |
98,991 | 3.35522 | 0.85755 | 0.74007 | 3.2154 | 75.7 | -0.2393 | 0.0147 | 0.254 | 1,575.2035 | 0.158387 | -456.417102 | -456.406456 | -456.405512 | -456.454524 | 35.913 | CNC(=O)CC(=O)NC | CNC(=O)CC(=O)NC | true | CCC(C)CC(C)CC | 130.147 | 32.7504 | -1.1315 | 2 | 2 | |
110,303 | 2.26605 | 1.39305 | 1.28416 | 1.7185 | 82.49 | -0.2234 | 0.0717 | 0.2951 | 1,173.2159 | 0.193124 | -404.290178 | -404.280486 | -404.279541 | -404.324329 | 36.137 | COC1C2C(C)N2C1C | COC1C(C)N2C(C)C12 | false | CCC1C(C)C2C(C)C12 | C1CN2CC12 | 127.187 | 35.348 | 0.4762 | 2 | 0 |
62,244 | 3.32668 | 0.72143 | 0.6339 | 3.8288 | 75.62 | -0.2517 | 0.0264 | 0.2781 | 1,715.3546 | 0.145059 | -439.069005 | -439.05859 | -439.057645 | -439.105941 | 36.266 | OC(CCNC=O)C#C | C#CC(O)CCNC=O | false | CCCCCC(C)CC | 127.143 | 33.5235 | -0.8834 | 2 | 2 | |
35,587 | 4.723 | 0.89749 | 0.78079 | 3.7553 | 85.45 | -0.244 | -0.0344 | 0.2096 | 1,390.5098 | 0.124509 | -363.615049 | -363.606754 | -363.605809 | -363.648274 | 30.893 | C#CC1=CCC(C1)C#N | C#CC1=CCC(C#N)C1 | false | CCC1CCC(CC)C1 | C1=CCCC1 | 117.151 | 35.253 | 1.47958 | 1 | 0 |
78,251 | 2.06747 | 1.73684 | 1.47756 | 3.3189 | 75.19 | -0.2451 | -0.0409 | 0.2042 | 1,019.9334 | 0.158606 | -423.002983 | -422.994465 | -422.993521 | -423.035889 | 32.646 | CC1C2C(O)C2C1C=O | CC1C(C=O)C2C(O)C12 | false | CCC1C(C)C2C(C)C12 | C1CC2CC12 | 126.155 | 31.7048 | 0.0581 | 2 | 1 |
125,372 | 2.43416 | 1.81516 | 1.04696 | 3.7742 | 77.54 | -0.1991 | -0.0232 | 0.1759 | 1,091.0256 | 0.126172 | -434.115984 | -434.107719 | -434.106775 | -434.14853 | 31.462 | CC1=CNN=C(N)C1=O | Cc1c[nH]nc(N)c1=O | false | CC1CCCC(C)C1C | O=c1cc[nH]nc1 | 125.131 | 34.0071 | -0.33948 | 3 | 2 |
50,088 | 4.26535 | 0.71496 | 0.66087 | 3.0756 | 78.3 | -0.2481 | -0.0199 | 0.2282 | 1,676.014 | 0.157697 | -422.998212 | -422.989133 | -422.988189 | -423.033327 | 32.632 | O=CC1CC1CC1CO1 | O=CC1CC1CC1CO1 | true | CCC1CC1CC1CC1 | C1CC1CC1CO1 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
129,091 | 2.67726 | 1.69672 | 1.07679 | 2.6586 | 72.23 | -0.2603 | -0.0907 | 0.1696 | 1,024.3417 | 0.089293 | -452.69886 | -452.691549 | -452.690604 | -452.731596 | 26.663 | N=C1C=NOC=CC1=O | N=c1cnoccc1=O | false | CC1CCCCCC1C | N=c1cnoccc1=O | 124.099 | 28.6277 | -0.48573 | 4 | 1 |
39,893 | 2.70806 | 1.80081 | 1.61089 | 1.9822 | 78.23 | -0.2397 | 0.0189 | 0.2586 | 937.0855 | 0.161872 | -385.874302 | -385.867432 | -385.866488 | -385.905138 | 28.827 | C1OC11C2CCC1C=C2 | C1=CC2CCC1C21CO1 | false | C1CC2CCC1C21CC1 | C1=CC2CCC1C21CO1 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
31,694 | 4.55151 | 0.82531 | 0.75489 | 0.5789 | 87.27 | -0.2074 | 0.0267 | 0.234 | 1,613.8923 | 0.182303 | -387.137867 | -387.128249 | -387.127305 | -387.173224 | 34.993 | CCC1=CC(CC)=CO1 | CCc1coc(CC)c1 | false | CCC1CCC(CC)C1 | c1ccoc1 | 124.183 | 37.464 | 2.4044 | 1 | 0 |
70,860 | 2.76388 | 1.72827 | 1.32038 | 1.006 | 79.45 | -0.2109 | 0.0176 | 0.2285 | 1,014.7915 | 0.159219 | -385.86257 | -385.854822 | -385.853878 | -385.893998 | 32.123 | CC12CC3(O)C(C=C1)C23 | CC12C=CC3C1C3(O)C2 | false | CC12CCC3C1C3(C)C2 | C1=CC2C3CC1C23 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
43,618 | 6.08721 | 0.642 | 0.63335 | 3.1769 | 86.51 | -0.2503 | -0.0326 | 0.2177 | 1,696.4194 | 0.099448 | -399.512491 | -399.503912 | -399.502968 | -399.546637 | 31.023 | O=C1CC(N1)C#CC#C | C#CC#CC1CC(=O)N1 | false | CCCCC1CC(C)C1 | O=C1CCN1 | 119.123 | 33.1567 | -0.4885 | 1 | 1 |
95,128 | 2.45358 | 1.52155 | 1.12973 | 3.9966 | 76.03 | -0.2452 | -0.0191 | 0.2261 | 1,118.0991 | 0.159434 | -423.039477 | -423.031016 | -423.030072 | -423.072471 | 32.278 | OC1CCC2CC12C=O | O=CC12CC1CCC2O | false | CCC12CC1CCC2C | C1CC2CC2C1 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
101,271 | 2.60303 | 0.96407 | 0.86167 | 4.6327 | 83.71 | -0.2738 | 0.016 | 0.2898 | 1,464.4328 | 0.181821 | -383.267161 | -383.257086 | -383.256142 | -383.302702 | 36.492 | CCC(C)C1NC1C#N | CCC(C)C1NC1C#N | true | CCC(C)C1CC1CC | C1CN1 | 124.187 | 35.7797 | 0.89648 | 2 | 1 |
26,710 | 2.34463 | 1.57325 | 0.94831 | 1.0856 | 64.82 | -0.1607 | 0.0504 | 0.2111 | 1,147.904 | 0.111538 | -491.085867 | -491.076345 | -491.0754 | -491.11949 | 34.899 | NC1=C(O)NC(O)=C1O | Nc1c(O)[nH]c(O)c1O | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 130.103 | 30.1995 | -0.2863 | 4 | 5 |
123,292 | 2.01193 | 1.88726 | 0.9738 | 2.7403 | 80.49 | -0.2428 | -0.0627 | 0.1801 | 1,103.1063 | 0.07605 | -398.277849 | -398.270232 | -398.269288 | -398.310113 | 28.362 | C#CC1=C(C=NO1)C#C | C#Cc1cnoc1C#C | false | CCC1CCCC1CC | c1cnoc1 | 117.107 | 32.373 | 0.6372 | 2 | 0 |
32,958 | 3.8256 | 0.97839 | 0.90228 | 2.5937 | 73.24 | -0.2036 | 0.0099 | 0.2135 | 1,333.9117 | 0.136131 | -455.159698 | -455.150708 | -455.149764 | -455.194425 | 31.867 | COCC1=NC=C(N)O1 | COCc1ncc(N)o1 | false | CCCC1CCC(C)C1 | c1cocn1 | 128.131 | 31.6284 | 0.4032 | 4 | 1 |
19,647 | 5.27082 | 1.80255 | 1.71964 | 1.2939 | 63.4 | -0.2115 | 0.0657 | 0.2772 | 793.1265 | 0.118073 | -362.514625 | -362.508054 | -362.50711 | -362.545393 | 25.082 | COC12C3C4C1N4C23 | COC12C3C4C1N4C32 | false | CCC12C3C4C3C1C42 | C12C3C1N1C2C31 | 109.128 | 26.433 | -0.55 | 2 | 0 |
130,282 | 7.37741 | 0.85194 | 0.76654 | 1.7695 | 70.1 | -0.2343 | -0.0137 | 0.2206 | 1,394.0611 | 0.101138 | -469.990088 | -469.98195 | -469.981006 | -470.023726 | 29.235 | NC1=NOC(OC=N)=C1 | N=COc1cc(N)no1 | false | CCCC1CCC(C)C1 | c1cnoc1 | 127.103 | 30.3271 | 0.24267 | 5 | 2 |
71,052 | 2.45545 | 2.16687 | 1.33099 | 2.7311 | 81.1 | -0.2312 | -0.0367 | 0.1945 | 989.612 | 0.158658 | -381.981855 | -381.973733 | -381.972788 | -382.014021 | 31.867 | CC12CC3=NCC1(C)N23 | CC12CN=C3CC1(C)N32 | false | CC12CCC3CC1(C)C32 | C1N=C2CC3C1N23 | 122.171 | 35.568 | 0.6352 | 2 | 0 |
59,539 | 2.60238 | 1.24332 | 1.11257 | 2.6432 | 81.83 | -0.2326 | 0.0706 | 0.3033 | 1,238.0278 | 0.193742 | -404.300339 | -404.290919 | -404.289975 | -404.334352 | 36.232 | CC(O)C1CC2C(C)N12 | CC(O)C1CC2C(C)N12 | true | CC(C)C1CC2C(C)C12 | C1CN2CC12 | 127.187 | 35.1748 | 0.2122 | 2 | 1 |
93,674 | 2.46594 | 1.36988 | 1.18828 | 2.5236 | 81.33 | -0.237 | 0.0623 | 0.2993 | 1,206.1896 | 0.204095 | -425.44341 | -425.433299 | -425.432355 | -425.477812 | 38.739 | CC1COC(C)(C)C1O | CC1COC(C)(C)C1O | true | CC1CCC(C)(C)C1C | C1CCOC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
103,212 | 3.45182 | 1.31475 | 1.1365 | 1.9453 | 78.97 | -0.2302 | 0.0671 | 0.2973 | 1,133.8475 | 0.170683 | -403.040926 | -403.032623 | -403.031679 | -403.073521 | 32.593 | CC1(CO)C2C3CN2C13 | CC1(CO)C2C3CN2C31 | false | CCC1(C)C2C3CC2C31 | C1C2C3CN2C13 | 125.171 | 32.9648 | -0.3188 | 2 | 1 |
63,063 | 3.21445 | 1.64255 | 1.40894 | 2.4362 | 73.45 | -0.2383 | 0.0689 | 0.3072 | 971.1882 | 0.159999 | -422.979422 | -422.972065 | -422.971121 | -423.01062 | 30.681 | CC1(O)C2CC3OC2C13 | CC1(O)C2CC3OC2C31 | false | CC1(C)C2CC3CC2C31 | C1C2CC3C1OC23 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
18,475 | 3.25091 | 1.47293 | 1.28889 | 0.2001 | 82.01 | -0.2455 | 0.0868 | 0.3323 | 1,096.3791 | 0.200636 | -313.045976 | -313.03739 | -313.036446 | -313.078859 | 32.98 | CCC1C2CC(C)C12 | CCC1C2CC(C)C12 | true | CCC1C2CC(C)C12 | C1CC2CC12 | 110.2 | 34.542 | 2.2984 | 0 | 0 |
66,935 | 2.1934 | 1.9702 | 1.51969 | 0.7852 | 74.01 | -0.2218 | 0.0697 | 0.2916 | 976.5389 | 0.157085 | -422.961159 | -422.952623 | -422.951679 | -422.993463 | 33.658 | CC12C3OC(C13)C2(C)O | CC1(O)C2OC3C2C31C | false | CC1(C)C2CC3C2C31C | C1C2OC3C1C23 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
105,087 | 2.82237 | 1.117 | 1.04377 | 2.6496 | 82.26 | -0.2443 | 0.0715 | 0.3158 | 1,314.2419 | 0.193081 | -404.308042 | -404.298281 | -404.297337 | -404.342745 | 36.575 | CCC1(CO1)C1NC1C | CCC1(C2NC2C)CO1 | false | CCC1(C2CC2C)CC1 | C1NC1C1CO1 | 127.187 | 35.3597 | 0.5257 | 2 | 1 |
108,316 | 2.76788 | 1.29524 | 1.03873 | 1.982 | 83.07 | -0.209 | 0.0702 | 0.2792 | 1,266.2832 | 0.193316 | -404.303882 | -404.294612 | -404.293668 | -404.337788 | 35.022 | CCC12CN(C)C1CO2 | CCC12CN(C)C1CO2 | true | CCC12CCC1C(C)C2 | C1OC2CNC12 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
56,845 | 3.02834 | 1.16836 | 1.00293 | 1.9482 | 80.89 | -0.239 | 0.0569 | 0.2959 | 1,242.984 | 0.157624 | -385.806963 | -385.798089 | -385.797145 | -385.840825 | 33.548 | CC(C#C)C1C2COC12 | C#CC(C)C1C2COC21 | false | CCC(C)C1C2CCC21 | C1OC2CC12 | 122.167 | 34.717 | 0.9005 | 1 | 0 |
32,234 | 2.87155 | 1.50388 | 1.05345 | 3.6076 | 78.99 | -0.2149 | -0.0142 | 0.2007 | 1,123.4558 | 0.13965 | -414.242835 | -414.234831 | -414.233886 | -414.275313 | 30.464 | CNC1=CN=CN=C1N | CNc1cncnc1N | false | CCC1CCCCC1C | c1cncnc1 | 124.147 | 35.9911 | 0.1005 | 4 | 2 |
133,663 | 3.19526 | 0.88819 | 0.82414 | 2.447 | 62.11 | -0.2682 | 0.0746 | 0.3428 | 1,425.759 | 0.141539 | -570.595125 | -570.585257 | -570.584313 | -570.630975 | 35.014 | CC(C)OCC(F)(F)F | CC(C)OCC(F)(F)F | true | CC(C)CCC(C)(C)C | 142.12 | 27.143 | 1.9737 | 1 | 0 | |
115,844 | 2.64428 | 1.22626 | 1.08822 | 1.2815 | 84.79 | -0.2413 | 0.0652 | 0.3066 | 1,268.6192 | 0.207202 | -388.292569 | -388.28349 | -388.282546 | -388.326101 | 35.483 | CCC1CCC2C(O)C12 | CCC1CCC2C(O)C12 | true | CCC1CCC2C(C)C12 | C1CC2CC2C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
119,099 | 2.43922 | 1.01808 | 0.8341 | 4.0251 | 74.63 | -0.2365 | 0.0665 | 0.303 | 1,434.2714 | 0.180928 | -461.321437 | -461.311194 | -461.31025 | -461.35723 | 36.477 | OCCC1(CO)COC1 | OCCC1(CO)COC1 | true | CCCC1(CC)CCC1 | C1COC1 | 132.159 | 32.0406 | -0.6223 | 3 | 2 |
4,940 | 4.94864 | 1.40532 | 1.14095 | 6.092 | 59.91 | -0.2128 | 0.0198 | 0.2326 | 994.6715 | 0.109116 | -415.904759 | -415.897533 | -415.896589 | -415.936502 | 26.569 | [NH3+]CC1=COC([O-])=N1 | [NH3+]Cc1coc([O-])n1 | false | CCC1CCC(C)C1 | c1cocn1 | 114.104 | 22.5411 | -1.5099 | 3 | 1 |
37,875 | 2.99278 | 2.17877 | 2.1526 | 1.0971 | 71.81 | -0.2183 | 0.0831 | 0.3014 | 781.9294 | 0.153092 | -401.90611 | -401.900844 | -401.8999 | -401.935369 | 24.137 | C1C2C3C4OC2CC4N13 | C1C2OC3C1N1CC2C31 | false | C1C2CC3C1C1CC2C31 | C1C2OC3C1N1CC2C31 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
62,842 | 2.64958 | 1.81854 | 1.48848 | 0.7932 | 77.62 | -0.2085 | 0.0525 | 0.261 | 965.6764 | 0.158348 | -419.027556 | -419.019445 | -419.0185 | -419.059407 | 32.885 | CC1(O)C2NC11CNC21 | CC1(O)C2NC13CNC23 | false | CC1(C)C2CC13CCC23 | C1NC2C3CC12N3 | 126.159 | 32.0692 | -1.5666 | 3 | 3 |
75,391 | 2.29778 | 1.70823 | 1.05136 | 1.6857 | 77.43 | -0.2509 | -0.0451 | 0.2058 | 1,126.4251 | 0.137539 | -418.058452 | -418.050329 | -418.049384 | -418.091213 | 30.53 | CC1=NCC=CC(=O)N1 | CC1=NCC=CC(=O)N1 | true | CC1CCCCC(C)C1 | O=C1C=CCN=CN1 | 124.143 | 35.2587 | 0.0908 | 2 | 1 |
101,516 | 6.25958 | 0.51687 | 0.49569 | 4.4444 | 84.68 | -0.2616 | -0.0564 | 0.2052 | 2,181.2274 | 0.155449 | -423.007638 | -422.996704 | -422.99576 | -423.045927 | 36.953 | CCC(O)CC#CC=O | CCC(O)CC#CC=O | true | CCCCCC(C)CC | 126.155 | 34.7548 | 0.3497 | 2 | 1 | |
28,812 | 3.07094 | 1.47837 | 1.16382 | 6.1485 | 75.67 | -0.2517 | -0.0881 | 0.1637 | 1,054.8384 | 0.11341 | -416.847338 | -416.839742 | -416.838797 | -416.8795 | 28.212 | CC1=CC=NC(=O)N=C1 | Cc1ccnc(=O)nc1 | false | CC1CCCC(C)CC1 | O=c1nccccn1 | 122.127 | 33.039 | 0.14522 | 3 | 0 |
109,378 | 2.39507 | 1.28389 | 0.95165 | 1.3438 | 88.26 | -0.2315 | 0.0272 | 0.2587 | 1,344.2816 | 0.20666 | -388.314929 | -388.305394 | -388.30445 | -388.349159 | 36.571 | CCC1=CCCCC1O | CCC1=CCCCC1O | true | CCC1CCCCC1C | C1=CCCCC1 | 126.199 | 38.2318 | 1.8676 | 1 | 1 |
51,796 | 3.80205 | 0.98471 | 0.88292 | 3.0187 | 75.03 | -0.2359 | -0.0257 | 0.2103 | 1,324.4475 | 0.159181 | -423.018387 | -423.010051 | -423.009107 | -423.052397 | 30.996 | O=CCC1COC2CC12 | O=CCC1COC2CC12 | true | CCCC1CCC2CC12 | C1CC2CC2O1 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
132,673 | 3.14671 | 1.39304 | 0.96558 | 1.4485 | 64.86 | -0.2187 | -0.0213 | 0.1974 | 1,088.4578 | 0.090037 | -497.922292 | -497.915251 | -497.914307 | -497.953698 | 27.496 | OC1=CC=C(F)C(O)=N1 | Oc1ccc(F)c(O)n1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 129.09 | 27.5246 | 0.6319 | 3 | 2 |
2,425 | 4.61927 | 3.35452 | 2.50947 | 0.5216 | 53.15 | -0.2436 | 0.0546 | 0.2982 | 566.3192 | 0.100203 | -344.338878 | -344.333257 | -344.332312 | -344.367958 | 21.871 | CC12OC3C1OC23 | CC12OC3C1OC32 | false | CC12CC3C1CC32 | O1C2C3OC2C13 | 98.101 | 21.939 | -0.0751 | 2 | 0 |
77,517 | 2.46225 | 1.78885 | 1.31511 | 3.6842 | 68.76 | -0.2378 | 0.0047 | 0.2425 | 981.7777 | 0.133789 | -458.914097 | -458.905588 | -458.904643 | -458.946418 | 33.609 | OC1C2(O)CC1(O)C=C2 | OC1C2(O)C=CC1(O)C2 | false | CC1C2(C)CCC1(C)C2 | C1=CC2CC1C2 | 128.127 | 29.6634 | -1.217 | 3 | 3 |
115,623 | 2.49794 | 1.18157 | 0.98061 | 2.8781 | 79.34 | -0.2378 | 0.0715 | 0.3094 | 1,318.1913 | 0.180873 | -424.188521 | -424.178939 | -424.177995 | -424.223183 | 35.537 | CCC1OCC11CC1O | CCC1OCC12CC2O | false | CCC1CCC12CC2C | C1CC12COC2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
46,508 | 3.59558 | 1.21442 | 1.05316 | 4.5671 | 75.63 | -0.2567 | 0.0152 | 0.2719 | 1,171.7487 | 0.160621 | -423.060327 | -423.052312 | -423.051368 | -423.093144 | 30.934 | O=C1CCC2(CC2)CO1 | O=C1CCC2(CC2)CO1 | true | CC1CCC2(CC1)CC2 | O=C1CCC2(CC2)CO1 | 126.155 | 31.86 | 1.1036 | 2 | 0 |
63,526 | 3.34024 | 1.06772 | 0.98718 | 4.0063 | 76.9 | -0.2391 | -0.0179 | 0.2212 | 1,261.4873 | 0.155935 | -423.020118 | -423.01092 | -423.009976 | -423.054144 | 35.099 | CC1(O)CC11CC(=O)C1 | CC1(O)CC12CC(=O)C2 | false | CC1CC2(C1)CC2(C)C | O=C1CC2(CC2)C1 | 126.155 | 31.9148 | 0.4904 | 2 | 1 |
42,304 | 3.43789 | 1.22979 | 0.916 | 3.4524 | 82.95 | -0.2132 | -0.0323 | 0.1809 | 1,220.9586 | 0.124181 | -400.751259 | -400.742835 | -400.74189 | -400.784935 | 30.578 | O=C(C#C)N1CCC=C1 | C#CC(=O)N1C=CCC1 | false | CCC(C)C1CCCC1 | C1=CNCC1 | 121.139 | 34.303 | 0.3656 | 1 | 0 |
83,431 | 2.9987 | 1.21882 | 1.07909 | 1.3036 | 82.96 | -0.2293 | 0.0767 | 0.306 | 1,222.4715 | 0.182842 | -387.041771 | -387.033135 | -387.032191 | -387.075117 | 33.809 | OC1C2CCC12C1CC1 | OC1C2CCC12C1CC1 | true | CC1C2CCC12C1CC1 | C1CC1C12CCC1C2 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
45,676 | 3.2943 | 1.71653 | 1.14447 | 0.967 | 69.09 | -0.2532 | -0.0392 | 0.2141 | 980.2908 | 0.10371 | -432.922054 | -432.91543 | -432.914486 | -432.953286 | 25.023 | O=C1CN=C2CN=CN12 | O=C1CN=C2CN=CN12 | true | CC1CCC2CCCC12 | O=C1CN=C2CN=CN12 | 123.115 | 32.507 | -0.731 | 3 | 0 |
72,815 | 2.50373 | 1.69896 | 1.2635 | 3.898 | 78.86 | -0.2366 | 0.0195 | 0.2561 | 1,065.0656 | 0.17248 | -403.185099 | -403.176984 | -403.17604 | -403.217581 | 31.786 | CC12CCN1C(=O)CC2 | CC12CCC(=O)N1CC2 | false | CC1CCC2(C)CCC12 | O=C1CCC2CCN12 | 125.171 | 33.969 | 0.7712 | 1 | 0 |
45,021 | 2.49601 | 1.77685 | 1.1449 | 2.4319 | 72.13 | -0.2286 | -0.0056 | 0.2229 | 1,034.2672 | 0.127659 | -434.110292 | -434.102943 | -434.101999 | -434.142232 | 28.854 | N=C1NC2CC2C(=O)N1 | N=C1NC(=O)C2CC2N1 | false | CC1CC(C)C2CC2C1 | N=C1NC(=O)C2CC2N1 | 125.131 | 30.9001 | -0.97093 | 2 | 3 |
67,440 | 2.36013 | 2.02518 | 1.86219 | 1.687 | 73.77 | -0.2309 | -0.0237 | 0.2072 | 868.0083 | 0.136376 | -421.756053 | -421.748951 | -421.748007 | -421.78717 | 28.717 | OC12C3CC1=CCC2O3 | OC12C3=CCC1OC2C3 | false | CC12C3CCC1CC2C3 | C1=C2CC3OC(C1)C23 | 124.139 | 30.9278 | 0.2187 | 2 | 1 |
52,113 | 5.22115 | 0.76363 | 0.72936 | 2.6848 | 76.99 | -0.2523 | -0.0285 | 0.2238 | 1,563.1389 | 0.156961 | -422.989467 | -422.980446 | -422.979502 | -423.024705 | 32.448 | O=CCOC12CC1CC2 | O=CCOC12CCC1C2 | false | CCCCC12CCC1C2 | C1CC2CC12 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
7,684 | 4.10657 | 1.64017 | 1.54095 | 4.3687 | 61.74 | -0.2398 | 0.0077 | 0.2475 | 856.1513 | 0.117778 | -399.786707 | -399.779249 | -399.778305 | -399.817986 | 28.542 | CC1(O)C2NC(=O)C12 | CC1(O)C2NC(=O)C21 | false | CC1CC2C1C2(C)C | O=C1NC2CC12 | 113.116 | 26.0445 | -1.1344 | 2 | 2 |
33,812 | 2.2889 | 1.55481 | 1.13768 | 3.5157 | 79.65 | -0.2366 | -0.0184 | 0.2182 | 1,082.771 | 0.112301 | -379.601173 | -379.593089 | -379.592145 | -379.633832 | 30.612 | C#CC12CC1(NC2)C#N | C#CC12CNC1(C#N)C2 | false | CCC12CCC1(CC)C2 | C1NC2CC12 | 118.139 | 32.2297 | -0.12472 | 2 | 1 |
94,469 | 2.82412 | 1.25958 | 1.15564 | 2.25 | 77.53 | -0.2424 | 0.0716 | 0.3139 | 1,171.9108 | 0.183622 | -424.216738 | -424.208115 | -424.207171 | -424.250561 | 32.944 | OC1CCC11CCOC1 | OC1CCC12CCOC2 | false | CC1CCC12CCCC2 | C1CC2(C1)CCOC2 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
11,344 | 4.80134 | 1.36122 | 1.07735 | 6.1899 | 70.38 | -0.212 | 0.004 | 0.2159 | 1,063.2772 | 0.131825 | -379.970895 | -379.962916 | -379.961972 | -380.003167 | 29.011 | CNC1=CC(=O)NC1 | CNC1=CC(=O)NC1 | true | CCC1CCC(C)C1 | O=C1C=CCN1 | 112.132 | 30.1524 | -0.7805 | 2 | 2 |
39,188 | 2.43637 | 1.75545 | 1.5717 | 2.0079 | 70.49 | -0.2269 | -0.0192 | 0.2077 | 927.4272 | 0.126076 | -437.865297 | -437.85807 | -437.857126 | -437.897178 | 27.762 | C1OC2C3OC22C1NC32 | C1OC2C3OC24C1NC34 | false | C1CC2C3CC24C1CC34 | C1OC2C3OC24C1NC34 | 125.127 | 28.0557 | -1.1232 | 3 | 1 |
4,093 | 3.5636 | 1.90781 | 1.27398 | 3.723 | 63.21 | -0.235 | -0.0393 | 0.1957 | 897.6932 | 0.108397 | -415.853652 | -415.8464 | -415.845456 | -415.885393 | 26.545 | ON=C1CCNC1=O | O=C1NCCC1=NO | false | CCC1CCCC1C | N=C1CCNC1=O | 114.104 | 26.8482 | -0.6635 | 3 | 2 |
50,160 | 3.56946 | 1.15147 | 1.02952 | 2.7666 | 72.11 | -0.2393 | -0.0354 | 0.2039 | 1,180.1058 | 0.147162 | -439.044903 | -439.036592 | -439.035648 | -439.078707 | 30.343 | O=CC1CC2(COC2)N1 | O=CC1CC2(COC2)N1 | true | CCC1CC2(CCC2)C1 | C1CC2(COC2)N1 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
33,178 | 3.0288 | 1.25809 | 0.94635 | 4.6681 | 66.49 | -0.2095 | 0.0284 | 0.2378 | 1,193.8239 | 0.124661 | -475.066217 | -475.057843 | -475.056899 | -475.100151 | 30.186 | OCCN1C=COC1=O | O=c1occn1CCO | false | CCCC1CCCC1C | O=c1[nH]cco1 | 129.115 | 30.0538 | -0.5664 | 4 | 1 |
68,464 | 2.46859 | 1.98238 | 1.33681 | 4.1131 | 71.47 | -0.2508 | 0.0252 | 0.276 | 969.1132 | 0.150631 | -439.125944 | -439.118687 | -439.117743 | -439.157233 | 29.801 | OC12CC(C1)CNC2=O | O=C1NCC2CC1(O)C2 | false | CC1CCC2CC1(C)C2 | O=C1NCC2CC1C2 | 127.143 | 30.6835 | -0.7427 | 2 | 2 |
7,863 | 4.46619 | 1.10231 | 0.98586 | 3.1336 | 64.85 | -0.2407 | 0.0381 | 0.2788 | 1,182.618 | 0.140861 | -401.013433 | -401.004416 | -401.003472 | -401.048362 | 32.027 | NC(=O)CC1CC1O | NC(=O)CC1CC1O | true | CC(C)CC1CC1C | C1CC1 | 115.132 | 27.9252 | -0.7574 | 2 | 2 |
111,696 | 2.37375 | 1.38275 | 1.18705 | 3.177 | 73.8 | -0.2285 | 0.0602 | 0.2888 | 1,141.5476 | 0.171848 | -440.246687 | -440.237805 | -440.236861 | -440.280529 | 33.533 | OCC1C2C(O)CCN12 | OCC1C2C(O)CCN12 | true | CCC1C2CCC(C)C12 | C1CC2CN2C1 | 129.159 | 31.9916 | -1.2039 | 3 | 2 |
92,802 | 2.83533 | 1.68883 | 1.33616 | 1.5492 | 84.69 | -0.2222 | 0.0149 | 0.237 | 1,026.9501 | 0.172701 | -365.948591 | -365.941027 | -365.940083 | -365.980253 | 30.869 | CC1CC=C2C3NC3C12 | CC1CC=C2C3NC3C21 | false | CC1CCC2C3CC3C12 | C1=C2C(CC1)C1NC21 | 121.183 | 36.0657 | 0.9228 | 1 | 1 |
6,126 | 2.93487 | 1.69807 | 1.47529 | 2.4935 | 72.24 | -0.2361 | -0.0201 | 0.216 | 982.458 | 0.163141 | -365.072619 | -365.063483 | -365.062539 | -365.105968 | 33.408 | CC1NC(C)(C)C1=O | CC1NC(C)(C)C1=O | true | CC1CC(C)(C)C1C | O=C1CNC1 | 113.16 | 31.6837 | 0.3258 | 2 | 1 |
78,878 | 2.80672 | 1.89232 | 1.40764 | 1.7846 | 67.28 | -0.2626 | 0.0554 | 0.318 | 918.2832 | 0.125048 | -437.794698 | -437.787796 | -437.786852 | -437.82581 | 27.703 | OC1C2C3N2C1C31CO1 | OC1C2C3N2C1C31CO1 | true | CC1C2C3C1C1(CC1)C23 | C1C2C3N2C1C31CO1 | 125.127 | 27.8928 | -1.4351 | 3 | 1 |
89,398 | 2.9568 | 1.41302 | 1.10016 | 4.2859 | 77.03 | -0.2292 | 0.0234 | 0.2525 | 1,151.1086 | 0.160147 | -419.230505 | -419.221837 | -419.220893 | -419.263548 | 32.518 | CN1CC2(C)NC2C1=O | CN1CC2(C)NC2C1=O | true | CC1CC2(C)CC2C1C | O=C1NCC2NC12 | 126.159 | 32.9657 | -0.8111 | 2 | 1 |
16,184 | 4.30941 | 1.64353 | 1.41366 | 0.7714 | 59.77 | -0.2365 | 0.0799 | 0.3164 | 890.5491 | 0.130549 | -420.841553 | -420.834215 | -420.833271 | -420.873322 | 27.389 | OCC12CC1OCO2 | OCC12CC1OCO2 | true | CCC12CCCC1C2 | C1OC2CC2O1 | 116.116 | 25.2588 | -0.5059 | 3 | 1 |
17,427 | 2.62538 | 2.61649 | 1.86582 | 1.5935 | 70.5 | -0.248 | 0.0788 | 0.3269 | 805.5092 | 0.154104 | -347.759521 | -347.752329 | -347.751385 | -347.79032 | 28.896 | CC12CC3C(C13)C2O | CC12CC3C(C1O)C32 | false | CC1C2C3CC1(C)C32 | C1C2CC3C1C23 | 110.156 | 29.2008 | 0.6331 | 1 | 1 |
59,257 | 2.39133 | 1.23908 | 1.07555 | 1.5281 | 85.97 | -0.2373 | 0.0766 | 0.3139 | 1,294.2437 | 0.204491 | -388.267314 | -388.257359 | -388.256415 | -388.302198 | 37.791 | CC(O)C1C2CCC12C | CC(O)C1C2CCC21C | false | CC(C)C1C2CCC21C | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
88,163 | 2.30617 | 1.43104 | 1.0847 | 1.8246 | 81.78 | -0.2327 | 0.0716 | 0.3043 | 1,223.9633 | 0.195324 | -404.342399 | -404.333312 | -404.332368 | -404.376218 | 35.294 | CC1NC11CCCC1O | CC1NC12CCCC2O | false | CC1CCCC12CC2C | C1CCC2(C1)CN2 | 127.187 | 35.1865 | 0.2617 | 2 | 2 |
67,089 | 2.64035 | 1.56585 | 1.36993 | 3.0853 | 70.36 | -0.2351 | -0.0378 | 0.1974 | 984.7402 | 0.123874 | -437.814296 | -437.806683 | -437.805739 | -437.846495 | 29.373 | OC12C3CC1(NC23)C=O | O=CC12CC3C(N1)C32O | false | CCC12CC3C(C1)C32C | C1C2NC3C1C23 | 125.127 | 28.7755 | -1.3395 | 3 | 2 |
3,039 | 5.39682 | 1.82938 | 1.46949 | 3.1261 | 57.57 | -0.2705 | 0.0117 | 0.2822 | 808.4726 | 0.112811 | -324.556404 | -324.549316 | -324.548372 | -324.58816 | 24.866 | N#CCOC1CC1 | N#CCOC1CC1 | true | CCCCC1CC1 | C1CC1 | 97.117 | 24.587 | 0.68898 | 2 | 0 |
22,291 | 3.24711 | 1.16986 | 0.90969 | 2.6475 | 77.86 | -0.2305 | -0.0443 | 0.1862 | 1,230.3125 | 0.12414 | -437.882028 | -437.87398 | -437.873036 | -437.915005 | 30.365 | ON=C1CC(=O)CC=C1 | O=C1CC=CC(=NO)C1 | false | CCC1CCCC(C)C1 | N=C1C=CCC(=O)C1 | 125.127 | 32.6025 | 0.7357 | 3 | 1 |
109,158 | 3.40136 | 1.14444 | 0.87027 | 2.4106 | 76.35 | -0.2356 | -0.0171 | 0.2185 | 1,309.2366 | 0.147319 | -439.130166 | -439.120865 | -439.119921 | -439.164608 | 32.896 | CN1CC=C(CO)C1=O | CN1CC=C(CO)C1=O | true | CCC1CCC(C)C1C | O=C1C=CCN1 | 127.143 | 32.8058 | -0.6229 | 2 | 1 |
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