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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
45,185 | 2.87399 | 1.86934 | 1.58709 | 3.7815 | 74.74 | -0.2348 | 0.0257 | 0.2605 | 903.1861 | 0.151733 | -401.958303 | -401.951919 | -401.950975 | -401.988773 | 27.189 | O=C1NC2CC3C2CC13 | O=C1NC2CC3C1CC23 | false | CC1CC2CC3C1CC23 | O=C1NC2CC3C1CC23 | 123.155 | 31.6347 | 0.1408 | 1 | 1 |
38,789 | 2.64209 | 2.35021 | 1.92961 | 1.6775 | 76.12 | -0.2393 | 0.0702 | 0.3094 | 828.2245 | 0.163491 | -385.857233 | -385.851455 | -385.850511 | -385.886933 | 25.875 | C1C2CC3OC4C1C2C34 | C1C2CC3C4OC1C4C23 | false | C1C2CC3C4CC1C4C23 | C1C2CC3C4OC1C4C23 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
111,193 | 2.87121 | 1.16578 | 0.94299 | 1.3324 | 75.1 | -0.2447 | 0.0326 | 0.2772 | 1,248.3636 | 0.133949 | -421.70654 | -421.698017 | -421.697073 | -421.739981 | 32.085 | OCC1C2OC1C2C#C | C#CC1C2OC1C2CO | false | CCC1C2CC1C2CC | C1C2CC1O2 | 124.139 | 31.5598 | -0.3747 | 2 | 1 |
87,432 | 4.25884 | 1.24777 | 1.13919 | 1.6063 | 84.54 | -0.2319 | 0.0896 | 0.3215 | 1,150.6057 | 0.170996 | -365.896892 | -365.889205 | -365.888261 | -365.928815 | 30.953 | CC1CC11C2C3CC2N13 | CC1CC12C1C3CC1N32 | false | CC1CC12C1C3CC1C32 | C1C2C3C1N2C31CC1 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
24,755 | 3.79585 | 1.23322 | 0.93081 | 5.2323 | 64.06 | -0.2897 | -0.1057 | 0.1839 | 1,114.0023 | 0.06668 | -451.588119 | -451.580997 | -451.580053 | -451.620598 | 24.665 | O=C(C#N)C1=COC=N1 | N#CC(=O)c1cocn1 | false | CCC(C)C1CCCC1 | c1cocn1 | 122.083 | 26.4465 | 0.38088 | 4 | 0 |
18,291 | 2.86191 | 1.88377 | 1.64399 | 0.0779 | 80.78 | -0.2533 | 0.0775 | 0.3308 | 948.1634 | 0.203328 | -313.078245 | -313.070445 | -313.0695 | -313.109995 | 31.01 | CC1C2CCCCC12 | CC1C2CCCCC12 | true | CC1C2CCCCC12 | C1CCC2CC2C1 | 110.2 | 34.612 | 2.4425 | 0 | 0 |
85,361 | 2.88595 | 1.33319 | 1.06539 | 5.5982 | 85.05 | -0.2041 | -0.0225 | 0.1816 | 1,188.3868 | 0.171583 | -403.189932 | -403.180935 | -403.179991 | -403.223595 | 33.753 | CC1CC(=O)C=CN1C | CC1CC(=O)C=CN1C | true | CC1CCC(C)C(C)C1 | O=C1C=CNCC1 | 125.171 | 35.989 | 0.7932 | 2 | 0 |
51,025 | 1.97866 | 1.43576 | 1.0027 | 2.4917 | 81.79 | -0.245 | -0.0247 | 0.2202 | 1,241.5313 | 0.156764 | -385.854569 | -385.845103 | -385.844159 | -385.889797 | 34.563 | O=CCC1(CCC1)C#C | C#CC1(CC=O)CCC1 | false | CCCC1(CC)CCC1 | C1CCC1 | 122.167 | 35.798 | 1.3789 | 1 | 0 |
82,923 | 2.44382 | 1.77293 | 1.37657 | 1.2504 | 84.98 | -0.2164 | 0.0853 | 0.3017 | 1,054.9976 | 0.19537 | -367.186071 | -367.177685 | -367.176741 | -367.218292 | 33.788 | CN1C2CC3CC3(C)C12 | CN1C2CC3CC3(C)C21 | false | CC1C2CC3CC3(C)C12 | C1C2CC2C2NC12 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
15,074 | 2.48501 | 1.78747 | 1.17425 | 2.6509 | 65.92 | -0.2444 | -0.0366 | 0.2078 | 1,033.9033 | 0.14044 | -400.960132 | -400.951404 | -400.95046 | -400.994111 | 30.128 | COC(C=O)C1CN1 | COC(C=O)C1CN1 | true | CCC(CC)C1CC1 | C1CN1 | 115.132 | 28.6517 | -0.8279 | 3 | 1 |
13,503 | 3.01137 | 1.55719 | 1.17374 | 1.4101 | 77.81 | -0.2543 | 0.07 | 0.3243 | 1,112.4107 | 0.199509 | -350.200489 | -350.191227 | -350.190282 | -350.23397 | 34.998 | CC(O)C1CCC1C | CC(O)C1CCC1C | true | CC(C)C1CCC1C | C1CCC1 | 114.188 | 33.5688 | 1.4133 | 1 | 1 |
30,487 | 3.88519 | 1.12957 | 0.88479 | 2.2774 | 87.36 | -0.2056 | -0.0285 | 0.1772 | 1,316.1985 | 0.148757 | -398.177923 | -398.169285 | -398.168341 | -398.211165 | 31.987 | CN=C1NC=NC(C)=C1 | CN=c1cc(C)nc[nH]1 | false | CCC1CCCC(C)C1 | N=c1ccnc[nH]1 | 123.159 | 34.8117 | 0.24862 | 2 | 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 |
43,586 | 3.64771 | 1.25445 | 1.03011 | 3.1579 | 65.9 | -0.2674 | -0.0541 | 0.2133 | 1,088.9922 | 0.101299 | -436.700845 | -436.693501 | -436.692556 | -436.733122 | 27.153 | O=C1CC(C#N)C2OC12 | N#CC1CC(=O)C2OC12 | false | CCC1CC(C)C2CC12 | O=C1CCC2OC12 | 123.111 | 27.388 | -0.13362 | 3 | 0 |
60,369 | 3.64509 | 0.69601 | 0.60622 | 2.7857 | 83.77 | -0.2534 | -0.0269 | 0.2265 | 1,882.1848 | 0.201219 | -425.439061 | -425.427599 | -425.426654 | -425.476877 | 40.064 | CC(C)COC(C)C=O | CC(C)COC(C)C=O | true | CCC(C)CCC(C)C | 130.187 | 36.316 | 1.2464 | 2 | 0 | |
111,152 | 4.04431 | 1.03542 | 0.95514 | 2.6065 | 80.3 | -0.2365 | 0.077 | 0.3135 | 1,317.2451 | 0.170356 | -403.04138 | -403.032979 | -403.032035 | -403.074405 | 32.604 | CCC1C2OC1C21CN1 | CCC1C2OC1C21CN1 | true | CCC1C2CC1C21CC1 | C1C2OC1C21CN1 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
80,763 | 2.68662 | 1.27653 | 1.06766 | 3.3151 | 78.95 | -0.2304 | -0.0197 | 0.2107 | 1,199.0494 | 0.170159 | -403.106587 | -403.097686 | -403.096742 | -403.14096 | 33.114 | CC1C2CC(CC=O)N12 | CC1C2CC(CC=O)N12 | true | CCCC1CC2C(C)C12 | C1CN2CC12 | 125.171 | 34.175 | 0.4204 | 2 | 0 |
54,396 | 3.34072 | 1.43609 | 1.2364 | 2.1167 | 72.39 | -0.2424 | -0.0248 | 0.2176 | 1,041.3897 | 0.134474 | -421.794512 | -421.786529 | -421.785585 | -421.827673 | 30.324 | CC(=O)C12CC(O1)C=C2 | CC(=O)C12C=CC(C1)O2 | false | CC(C)C12CCC(C1)C2 | C1=CC2CC1O2 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
20,339 | 5.22559 | 2.09798 | 1.51086 | 2.4306 | 69.79 | -0.2077 | -0.0158 | 0.192 | 780.8801 | 0.111409 | -341.60888 | -341.603205 | -341.602261 | -341.638391 | 22.782 | C1C=CC2=C1C=NN2 | C1=Cc2[nH]ncc2C1 | false | C1CC2CCCC2C1 | C1=Cc2[nH]ncc2C1 | 106.128 | 31.3257 | 0.979 | 1 | 1 |
16,140 | 3.80059 | 1.6989 | 1.42499 | 3.1339 | 72.66 | -0.2442 | -0.0129 | 0.2313 | 921.8844 | 0.155307 | -347.826938 | -347.819796 | -347.818851 | -347.858189 | 27.771 | O=CC12CC1CCC2 | O=CC12CCCC1C2 | false | CCC12CCCC1C2 | C1CC2CC2C1 | 110.156 | 30.455 | 1.3755 | 1 | 0 |
127,212 | 3.49347 | 1.37812 | 0.99449 | 5.6129 | 68.52 | -0.254 | -0.0565 | 0.1975 | 1,090.3293 | 0.088139 | -452.730988 | -452.722843 | -452.721899 | -452.764156 | 28.749 | CN1C(=O)ON=C1C#C | C#Cc1noc(=O)n1C | false | CCC1CCC(C)C1C | O=c1[nH]cno1 | 124.099 | 29.679 | -0.6454 | 4 | 0 |
38,815 | 3.15532 | 1.90389 | 1.54008 | 1.2189 | 66.21 | -0.2567 | 0.016 | 0.2727 | 868.5227 | 0.127354 | -437.889155 | -437.882827 | -437.881883 | -437.920117 | 25.346 | C1C2OC3OC=NC3C12 | C1=NC2C(O1)OC1CC12 | false | C1CC2CC3CC3C2C1 | C1=NC2C(O1)OC1CC12 | 125.127 | 30.133 | 0.1583 | 3 | 0 |
48,963 | 3.2381 | 1.67899 | 1.4165 | 2.6412 | 64.84 | -0.2515 | -0.0493 | 0.2022 | 911.3431 | 0.112473 | -457.708827 | -457.702143 | -457.701199 | -457.740201 | 26 | O=CC12OC3CC1OC23 | O=CC12OC3CC1OC32 | false | CCC12CC3CC1CC32 | C1C2OC3C1OC23 | 126.111 | 26.946 | -0.506 | 3 | 0 |
1,333 | 4.83479 | 1.56896 | 1.4317 | 1.3945 | 68.29 | -0.2565 | 0.0789 | 0.3355 | 934.2472 | 0.169894 | -310.906568 | -310.897972 | -310.897028 | -310.939073 | 31.481 | CC1(C)CC1CO | CC1(C)CC1CO | true | CCC1CC1(C)C | C1CC1 | 100.161 | 28.9738 | 1.0248 | 1 | 1 |
16,122 | 4.61605 | 1.64697 | 1.43491 | 4.4185 | 65.52 | -0.2867 | 0.0049 | 0.2916 | 874.4891 | 0.120361 | -362.674718 | -362.668002 | -362.667058 | -362.705538 | 25.57 | N#CC12CCCC1O2 | N#CC12CCCC1O2 | true | CCC12CCCC1C2 | C1CC2OC2C1 | 109.128 | 27.068 | 0.83148 | 2 | 0 |
87,650 | 2.62677 | 1.2542 | 1.0752 | 1.6011 | 73.17 | -0.2396 | -0.0346 | 0.2049 | 1,188.1056 | 0.145533 | -439.060075 | -439.050898 | -439.049954 | -439.094147 | 33.738 | CC1NC11CC(=O)C1O | CC1NC12CC(=O)C2O | false | CC1CC2(CC2C)C1C | O=C1CC2(CN2)C1 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
99,486 | 2.44553 | 1.11378 | 0.80656 | 0.8344 | 78.09 | -0.2641 | 0.0134 | 0.2774 | 1,445.3215 | 0.15796 | -419.264058 | -419.25349 | -419.252546 | -419.300974 | 36.165 | CCC(C#N)C(=O)NC | CCC(C#N)C(=O)NC | true | CCC(C)C(CC)CC | 126.159 | 33.4607 | 0.28218 | 2 | 1 | |
118,960 | 2.32763 | 1.02102 | 0.9389 | 1.6174 | 88.94 | -0.2382 | 0.0817 | 0.3199 | 1,491.4433 | 0.227044 | -389.491683 | -389.480844 | -389.479899 | -389.527662 | 40.024 | CCCC1(C)OCC1C | CCCC1(C)OCC1C | true | CCCC1(C)CCC1C | C1COC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
262 | 8.69227 | 1.82351 | 1.56698 | 3.4104 | 53.75 | -0.243 | 0.0359 | 0.2789 | 778.0458 | 0.130316 | -287.736841 | -287.729087 | -287.728143 | -287.769373 | 26.19 | CCCC(N)=O | CCCC(N)=O | true | CCCC(C)C | 87.122 | 24.1024 | 0.2718 | 1 | 1 | |
59,455 | 2.80796 | 1.17395 | 1.01769 | 6.0348 | 76.59 | -0.2485 | 0.0238 | 0.2723 | 1,253.845 | 0.170369 | -440.300795 | -440.291533 | -440.290589 | -440.334751 | 34.498 | C[NH+](C)C1CC1C([O-])=O | C[NH+](C)C1CC1C(=O)[O-] | false | CC(C)C1CC1C(C)C | C1CC1 | 129.159 | 29.7127 | -2.7307 | 2 | 1 |
9,060 | 5.19086 | 0.90016 | 0.80039 | 2.5292 | 62.89 | -0.3203 | -0.0074 | 0.3129 | 1,312.9358 | 0.106337 | -378.743142 | -378.734626 | -378.733682 | -378.776918 | 29.143 | OC(CCC#N)C#N | N#CCCC(O)C#N | false | CCCCC(C)CC | 110.116 | 26.4668 | 0.17466 | 3 | 1 | |
19,562 | 4.17875 | 2.11932 | 1.91876 | 1.5548 | 64.66 | -0.236 | -0.0042 | 0.2318 | 740.4148 | 0.120056 | -362.571061 | -362.565094 | -362.56415 | -362.600807 | 24.451 | C1NC11C2OC1C=C2 | C1=CC2OC1C21CN1 | false | C1CC2CC1C21CC1 | C1=CC2OC1C21CN1 | 109.128 | 28.5347 | -0.3344 | 2 | 1 |
64,755 | 2.63815 | 1.29512 | 1.13534 | 4.9811 | 69.18 | -0.2512 | -0.0451 | 0.2062 | 1,120.4811 | 0.12197 | -437.902511 | -437.893455 | -437.892511 | -437.936901 | 32.396 | OC1(CC#N)CCC1=O | N#CCC1(O)CCC1=O | false | CCCC1(C)CCC1C | O=C1CCC1 | 125.127 | 29.4208 | -0.00592 | 3 | 1 |
43,602 | 2.41847 | 1.39685 | 1.02752 | 3.5731 | 75.3 | -0.2639 | -0.0173 | 0.2466 | 1,138.3113 | 0.099556 | -395.68835 | -395.679917 | -395.678973 | -395.721539 | 31.277 | N=C1CC(N1)(C#C)C#N | C#CC1(C#N)CC(=N)N1 | false | CCC1(CC)CC(C)C1 | N=C1CCN1 | 119.127 | 32.6564 | -0.14745 | 2 | 2 |
132,509 | 3.01972 | 1.34842 | 0.94301 | 1.2838 | 79.63 | -0.2387 | -0.0228 | 0.2158 | 1,208.9506 | 0.135044 | -426.051132 | -426.042536 | -426.041592 | -426.085003 | 31.292 | CC1=CC=C(F)C(C)=N1 | Cc1ccc(F)c(C)n1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 125.146 | 33.669 | 1.83754 | 1 | 0 |
96,742 | 1.98299 | 1.3845 | 0.81951 | 5.1376 | 73.48 | -0.241 | -0.0397 | 0.2013 | 1,329.5032 | 0.123162 | -471.253114 | -471.243595 | -471.242651 | -471.288582 | 32.332 | CN=C(NC=O)NC=O | CN=C(NC=O)NC=O | true | CCCC(CC)CCC | 129.119 | 31.7584 | -1.5358 | 3 | 2 | |
22,629 | 4.06189 | 1.10072 | 0.98814 | 1.309 | 84.55 | -0.2177 | -0.0319 | 0.1859 | 1,233.9497 | 0.147594 | -401.914694 | -401.906469 | -401.905525 | -401.947085 | 32.27 | CC12CC1C(C=C2)=NO | CC12C=CC(=NO)C1C2 | false | CCC1CCC2(C)CC12 | N=C1C=CC2CC12 | 123.155 | 34.5755 | 1.4126 | 2 | 1 |
83,179 | 2.65897 | 1.4591 | 1.31027 | 2.9391 | 75.53 | -0.2251 | 0.0313 | 0.2564 | 1,060.3188 | 0.161113 | -419.218047 | -419.209576 | -419.208632 | -419.251549 | 31.548 | CN1C2CNC(=O)CC12 | CN1C2CNC(=O)CC21 | false | CC1CCC2C(C)C2C1 | O=C1CC2NC2CN1 | 126.159 | 32.9657 | -0.8111 | 2 | 1 |
77,842 | 2.1342 | 1.59715 | 1.50619 | 3.6587 | 74.53 | -0.2478 | -0.0209 | 0.227 | 1,004.5099 | 0.122402 | -400.691934 | -400.68352 | -400.682576 | -400.724842 | 31.441 | CC1C2C(C#C)N2C1=O | C#CC1C2C(C)C(=O)N12 | false | CCC1C2C(C)C(C)C12 | O=C1CC2CN12 | 121.139 | 32.419 | -0.1513 | 1 | 0 |
82,202 | 2.35789 | 1.77726 | 1.31413 | 1.0481 | 80.49 | -0.2399 | 0.0758 | 0.3157 | 1,057.1835 | 0.183193 | -387.069167 | -387.0609 | -387.059956 | -387.101274 | 33.862 | CC1C2CC2C2CC12O | CC1C2CC2C2CC12O | true | CC1C2CC2C2CC12C | C1C2CC2C2CC12 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
26,594 | 2.44513 | 1.87204 | 1.06727 | 1.301 | 74.45 | -0.217 | -0.0424 | 0.1746 | 1,059.2908 | 0.113292 | -453.992774 | -453.984909 | -453.983964 | -454.025246 | 29.46 | CC1=C(O)C(=N)OC=N1 | Cc1ncoc(=N)c1O | false | CC1CCCC(C)C1C | N=c1ccnco1 | 126.115 | 28.7595 | 0.16809 | 4 | 2 |
35,883 | 2.13049 | 1.66281 | 1.02021 | 2.9825 | 73.89 | -0.2732 | 0.0174 | 0.2906 | 1,129.6071 | 0.124601 | -400.726221 | -400.717827 | -400.716883 | -400.760401 | 30.546 | C#CC1COCC1C#N | C#CC1COCC1C#N | true | CCC1CCCC1CC | C1CCOC1 | 121.139 | 32.245 | 0.40578 | 2 | 0 |
19,919 | 4.49333 | 1.51532 | 1.36632 | 3.0756 | 67.19 | -0.2107 | 0.0683 | 0.279 | 934.8544 | 0.14258 | -363.753252 | -363.746072 | -363.745127 | -363.785015 | 28.01 | OCC1C2C3NC3C12 | OCC1C2C3NC3C12 | true | CCC1C2C3CC3C12 | C1C2C1C1NC21 | 111.144 | 28.2675 | -0.8051 | 2 | 2 |
85,808 | 2.75305 | 1.2302 | 1.14097 | 2.9273 | 77.79 | -0.2394 | 0.0498 | 0.2892 | 1,166.6399 | 0.156402 | -422.979351 | -422.969599 | -422.968655 | -423.013219 | 37.113 | CC1(CC(O)C1O)C#C | C#CC1(C)CC(O)C1O | false | CCC1(C)CC(C)C1C | C1CCC1 | 126.155 | 33.5706 | -0.2486 | 2 | 2 |
74,138 | 2.07766 | 1.78 | 0.9802 | 5.9425 | 73.09 | -0.239 | -0.0347 | 0.2043 | 1,131.7389 | 0.113729 | -454.010409 | -454.00244 | -454.001495 | -454.043149 | 30.053 | NC1=CC(=O)OC(=N)C1 | N=C1CC(N)=CC(=O)O1 | false | CC1CC(C)CC(C)C1 | N=C1CC=CC(=O)O1 | 126.115 | 30.7061 | -0.24683 | 4 | 2 |
64,754 | 2.79809 | 1.29975 | 1.11427 | 3.5246 | 66.41 | -0.2594 | -0.003 | 0.2564 | 1,105.2344 | 0.110144 | -457.744879 | -457.73613 | -457.735186 | -457.778607 | 31.749 | OC1(CC#C)COC1=O | C#CCC1(O)COC1=O | false | CCCC1(C)CCC1C | O=C1CCO1 | 126.111 | 29.3588 | -0.7024 | 3 | 1 |
12,767 | 2.98021 | 1.97897 | 1.58448 | 1.594 | 64.62 | -0.2423 | -0.025 | 0.2173 | 854.8916 | 0.12914 | -383.712436 | -383.70485 | -383.703906 | -383.744427 | 28.331 | OC12CC1CC2C=O | O=CC1CC2CC12O | false | CCC1CC2CC12C | C1CC2CC12 | 112.128 | 27.2278 | -0.0438 | 2 | 1 |
125,946 | 2.8892 | 1.61532 | 1.09209 | 4.2366 | 74.81 | -0.2466 | -0.0358 | 0.2108 | 1,083.3121 | 0.136739 | -417.999179 | -417.991368 | -417.990424 | -418.031566 | 29.294 | CC1CCC2=C1N=NO2 | CC1CCc2onnc21 | false | CC1CCC2CCCC12 | C1Cc2nnoc2C1 | 124.143 | 31.034 | 1.1193 | 3 | 0 |
69,281 | 2.61927 | 1.53469 | 1.16164 | 5.0099 | 72.34 | -0.235 | 0.0259 | 0.2609 | 1,077.2274 | 0.14943 | -439.116862 | -439.108889 | -439.107945 | -439.149055 | 31.523 | OC12CC1C(=O)NCC2 | O=C1NCCC2(O)CC12 | false | CC1CCCC2(C)CC12 | O=C1NCCC2CC12 | 127.143 | 30.6835 | -0.7427 | 2 | 2 |
114,368 | 2.83543 | 1.23472 | 1.14179 | 2.2938 | 70.38 | -0.2515 | 0.0436 | 0.2951 | 1,154.3327 | 0.15967 | -460.117132 | -460.108764 | -460.10782 | -460.15071 | 32.047 | OCC1OC2C(O)CC12 | OCC1OC2C(O)CC12 | true | CCC1CC2C(C)CC12 | C1CC2OCC12 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
114,498 | 3.42233 | 1.13431 | 0.96323 | 4.6153 | 72.88 | -0.2283 | 0.0032 | 0.2316 | 1,254.0372 | 0.14742 | -439.07326 | -439.065035 | -439.064091 | -439.106518 | 30.49 | CCN1CC2OC(=O)C12 | CCN1CC2OC(=O)C21 | false | CCC1CC2CC(C)C12 | O=C1OC2CNC12 | 127.143 | 30.915 | -0.3841 | 3 | 0 |
87,108 | 2.76284 | 1.21157 | 0.97361 | 2.5432 | 71.24 | -0.2478 | -0.0913 | 0.1565 | 1,214.7487 | 0.132113 | -458.962548 | -458.952825 | -458.951881 | -458.997915 | 34.355 | CC1(CC1O)C(=O)C=O | CC1(C(=O)C=O)CC1O | false | CCC(C)C1(C)CC1C | C1CC1 | 128.127 | 29.8018 | -0.4747 | 3 | 1 |
9,687 | 4.34264 | 1.09347 | 1.01271 | 1.0414 | 83.25 | -0.2185 | 0.0834 | 0.3019 | 1,307.7609 | 0.209836 | -330.311445 | -330.30141 | -330.300466 | -330.346143 | 36.815 | CCN1CC1(C)CC | CCN1CC1(C)CC | true | CCC1CC1(C)CC | C1CN1 | 113.204 | 35.943 | 1.4906 | 1 | 0 |
24,687 | 3.68949 | 1.5898 | 1.13409 | 2.3728 | 83.01 | -0.1989 | -0.0102 | 0.1887 | 1,042.3646 | 0.141279 | -380.948858 | -380.94225 | -380.941306 | -380.979698 | 26.782 | C1CC2=CC=CN=C2N1 | c1cnc2c(c1)CCN2 | false | C1CCC2CCCC2C1 | c1cnc2c(c1)CCN2 | 120.155 | 36.4307 | 1.0496 | 2 | 1 |
65,626 | 3.31814 | 1.31423 | 1.20405 | 3.8302 | 72.36 | -0.2506 | 0.0113 | 0.2618 | 1,065.7605 | 0.137018 | -417.974989 | -417.966971 | -417.966027 | -418.00759 | 30.466 | NC1(CC2COC12)C#N | N#CC1(N)CC2COC21 | false | CCC1(C)CC2CCC21 | C1CC2OCC12 | 124.143 | 30.3784 | -0.37382 | 3 | 1 |
41,843 | 2.87371 | 2.00974 | 1.75356 | 1.8352 | 72.76 | -0.243 | 0.083 | 0.326 | 868.0521 | 0.163998 | -423.048402 | -423.042249 | -423.041305 | -423.078709 | 26.391 | C1OC2CC3CC2C1O3 | C1C2CC3C1OCC3O2 | false | C1CC2CC3CC1C2C3 | C1C2CC3C1OCC3O2 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
44,791 | 2.50907 | 2.15993 | 1.59699 | 5.2649 | 69.02 | -0.2357 | 0.0033 | 0.239 | 869.1423 | 0.126189 | -437.793327 | -437.786906 | -437.785962 | -437.823876 | 26.553 | O=C1OC2CC11NCC21 | O=C1OC2CC13NCC23 | false | CC1CC2CC13CCC23 | O=C1OC2CC13NCC23 | 125.127 | 28.7207 | -0.7263 | 3 | 1 |
61,070 | 2.4281 | 1.26687 | 1.07561 | 2.1065 | 78.34 | -0.2403 | -0.0209 | 0.2194 | 1,246.2927 | 0.181717 | -424.247824 | -424.238204 | -424.23726 | -424.283678 | 34.285 | CC(C=O)C1CCCO1 | CC(C=O)C1CCCO1 | true | CCC(C)C1CCCC1 | C1CCOC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
47,203 | 2.64322 | 1.77674 | 1.17143 | 3.1109 | 76.23 | -0.2182 | -0.0213 | 0.197 | 1,034.815 | 0.137491 | -418.026724 | -418.018881 | -418.017937 | -418.059479 | 29.926 | O=C1CNC=NC11CC1 | O=C1CNC=NC12CC2 | false | CC1CCCCC12CC2 | O=C1CNC=NC12CC2 | 124.143 | 33.4667 | -0.2804 | 3 | 1 |
52,743 | 1.72332 | 1.3034 | 0.81824 | 3.9044 | 82.27 | -0.2398 | -0.0279 | 0.2119 | 1,433.0195 | 0.144318 | -401.891891 | -401.88167 | -401.880726 | -401.929727 | 34.459 | CC#CC(C=O)N1CC1 | CC#CC(C=O)N1CC1 | true | CCCC(CC)C1CC1 | C1CN1 | 123.155 | 34.875 | -0.1072 | 2 | 0 |
88,662 | 3.93891 | 0.80659 | 0.73445 | 1.283 | 86.96 | -0.2493 | 0.0768 | 0.3261 | 1,621.7696 | 0.205256 | -388.267604 | -388.257916 | -388.256972 | -388.30259 | 36.838 | CC1CC1C1CC(O)C1 | CC1CC1C1CC(O)C1 | true | CC1CC(C2CC2C)C1 | C1CC(C2CC2)C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
46,531 | 4.00988 | 1.11231 | 1.03859 | 1.961 | 72.66 | -0.2588 | 0.0209 | 0.2797 | 1,179.2751 | 0.149011 | -439.080638 | -439.072778 | -439.071833 | -439.113933 | 29.328 | N=C1CC2(COC2)CO1 | N=C1CC2(COC2)CO1 | true | CC1CCC2(CCC2)C1 | N=C1CC2(COC2)CO1 | 127.143 | 31.5477 | 0.40057 | 3 | 1 |
123,220 | 9.72735 | 0.35903 | 0.35476 | 2.8954 | 92.37 | -0.2473 | -0.0183 | 0.2289 | 3,057.7248 | 0.226319 | -389.517661 | -389.505951 | -389.505007 | -389.556537 | 40.237 | CCCCCCCC=O | CCCCCCCC=O | true | CCCCCCCCC | 128.215 | 39.44 | 2.5458 | 1 | 0 | |
18,675 | 3.11433 | 2.2518 | 1.54069 | 3.1272 | 64.29 | -0.2445 | -0.0269 | 0.2176 | 831.0393 | 0.132069 | -383.75525 | -383.74855 | -383.747606 | -383.786183 | 25.757 | O=C1CCCC2OC12 | O=C1CCCC2OC12 | true | CC1CCCC2CC12 | O=C1CCCC2OC12 | 112.128 | 27.519 | 0.5068 | 2 | 0 |
51,152 | 3.10673 | 1.17082 | 0.94793 | 3.8221 | 70.41 | -0.2451 | -0.0318 | 0.2133 | 1,211.4999 | 0.122294 | -437.860749 | -437.852264 | -437.85132 | -437.89532 | 30.258 | O=CCC12NC1CC2=O | O=CCC12NC1CC2=O | true | CCCC12CC1CC2C | O=C1CC2NC12 | 125.127 | 29.9597 | -0.7412 | 3 | 1 |
8,750 | 2.48316 | 1.84709 | 1.18706 | 1.176 | 66.1 | -0.2613 | -0.0796 | 0.1817 | 990.3582 | 0.102714 | -382.525524 | -382.516496 | -382.515552 | -382.560672 | 30.247 | CC(C=O)C(=O)C#C | C#CC(=O)C(C)C=O | false | CCC(C)C(C)CC | 110.112 | 29.068 | 0.0237 | 2 | 0 | |
107,141 | 3.56517 | 1.13649 | 1.09523 | 1.4767 | 71.54 | -0.2077 | 0.0578 | 0.2655 | 1,165.7676 | 0.146675 | -438.982987 | -438.974619 | -438.973675 | -439.015605 | 32.947 | OCC12NC1C1(O)CC21 | OCC12NC1C1(O)CC12 | false | CCC12CC1C1(C)CC12 | C1C2C1C1NC21 | 127.143 | 29.7973 | -1.5461 | 3 | 3 |
20,083 | 3.12072 | 1.55414 | 1.25788 | 1.3076 | 79.86 | -0.2145 | 0.0829 | 0.2974 | 1,078.2336 | 0.187499 | -329.084311 | -329.075258 | -329.074314 | -329.118152 | 33.514 | CC1C(C)N1C1CC1 | CC1C(C)N1C1CC1 | true | CC1C(C)C1C1CC1 | C1CC1N1CC1 | 111.188 | 33.785 | 1.2414 | 1 | 0 |
112,960 | 2.76115 | 0.97017 | 0.92041 | 2.547 | 81.79 | -0.2457 | 0.0673 | 0.313 | 1,441.5808 | 0.20455 | -425.415704 | -425.405491 | -425.404547 | -425.451362 | 37.783 | CC(C)C1CC(CO)O1 | CC(C)C1CC(CO)O1 | true | CCC1CC(C(C)C)C1 | C1COC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
23,948 | 1.9583 | 1.90762 | 0.96631 | 2.4438 | 89.42 | -0.2036 | -0.0207 | 0.183 | 1,140.2277 | 0.100472 | -362.392463 | -362.384384 | -362.38344 | -362.42491 | 31.062 | C#CC1=C(C=CN1)C#C | C#Cc1cc[nH]c1C#C | false | CCC1CCCC1CC | c1cc[nH]c1 | 115.135 | 36.6627 | 0.9773 | 0 | 1 |
72,157 | 2.68697 | 1.936 | 1.79882 | 2.2544 | 72.64 | -0.2534 | 0.09 | 0.3434 | 889.0476 | 0.162483 | -423.022769 | -423.016273 | -423.015329 | -423.0532 | 27.935 | CC12CC3OC1OC3C2 | CC12CC3OC1OC3C2 | true | CC12CC3CC1CC3C2 | C1C2CC3OC2OC13 | 126.155 | 30.875 | 0.9102 | 2 | 0 |
2,981 | 4.60662 | 1.97912 | 1.47201 | 1.4934 | 55.76 | -0.2633 | 0.0211 | 0.2845 | 791.7484 | 0.099181 | -344.380468 | -344.372977 | -344.372033 | -344.412267 | 26.277 | OC(C#C)C1CO1 | C#CC(O)C1CO1 | false | CCC(C)C1CC1 | C1CO1 | 98.101 | 24.5798 | -0.6207 | 2 | 1 |
28,737 | 6.72547 | 0.84686 | 0.75902 | 5.2173 | 67.23 | -0.2101 | -0.01 | 0.2002 | 1,394.8397 | 0.101696 | -470.053786 | -470.045463 | -470.044519 | -470.087503 | 29.31 | NC1=CN=C(N1)OC=O | Nc1cnc(OC=O)[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 127.103 | 29.6921 | -0.4729 | 4 | 2 |
57,156 | 2.27967 | 1.35179 | 0.99523 | 4.9283 | 69.87 | -0.2639 | -0.0781 | 0.1858 | 1,183.1835 | 0.107532 | -457.750764 | -457.740866 | -457.739922 | -457.786849 | 34.12 | CC(=O)C(O)C(=O)C#C | C#CC(=O)C(O)C(C)=O | false | CCC(C)C(C)C(C)C | 126.111 | 30.5278 | -0.8614 | 3 | 1 | |
76,618 | 2.1687 | 1.28518 | 1.11734 | 1.4505 | 88.88 | -0.2452 | 0.0617 | 0.3069 | 1,303.2552 | 0.226642 | -389.478023 | -389.467123 | -389.466178 | -389.513065 | 42.082 | CC1C(O)C1C(C)(C)C | CC1C(O)C1C(C)(C)C | true | CC1C(C)C1C(C)(C)C | C1CC1 | 128.215 | 38.1158 | 1.6593 | 1 | 1 |
87,539 | 2.65054 | 1.55853 | 1.15556 | 1.5178 | 70.57 | -0.246 | -0.0376 | 0.2084 | 1,066.5789 | 0.122909 | -437.826882 | -437.818831 | -437.817887 | -437.859643 | 29.872 | CC1NC11C2OC2C1=O | CC1NC12C(=O)C1OC12 | false | CC1CC12C(C)C1CC12 | O=C1C2OC2C12CN2 | 125.127 | 28.9967 | -0.933 | 3 | 1 |
85,693 | 2.18252 | 1.51085 | 1.14563 | 2.2084 | 77.99 | -0.2471 | 0.0198 | 0.2669 | 1,143.9063 | 0.145639 | -401.864851 | -401.855929 | -401.854985 | -401.898682 | 33.455 | CC1OC(C#C)C11CN1 | C#CC1OC(C)C12CN2 | false | CCC1CC(C)C12CC2 | C1NC12COC2 | 123.155 | 33.9017 | -0.2511 | 2 | 1 |
63,846 | 2.812 | 1.48232 | 1.46346 | 0.2142 | 81.15 | -0.2094 | 0.076 | 0.2854 | 1,060.002 | 0.195144 | -404.315588 | -404.307272 | -404.306328 | -404.348027 | 33.862 | CC1(C)CN2CC(C2)O1 | CC1(C)CN2CC(C2)O1 | true | CC1(C)CC2CC(C2)C1 | C1CN2CC(C2)O1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
80,251 | 2.47511 | 1.66328 | 1.30832 | 3.3705 | 65.81 | -0.2536 | 0.0171 | 0.2707 | 991.5939 | 0.125078 | -474.999496 | -474.991926 | -474.990982 | -475.031234 | 29.85 | OC1C2OC(=N)C1C2O | N=C1OC2C(O)C1C2O | false | CC1CC2C(C)C1C2C | N=C1OC2CC1C2 | 129.115 | 28.1033 | -1.28593 | 4 | 3 |
123,154 | 7.03884 | 0.41809 | 0.40976 | 0.1008 | 98.07 | -0.2691 | 0.0913 | 0.3604 | 2,792.9502 | 0.251263 | -353.55929 | -353.547977 | -353.547033 | -353.597231 | 40.84 | CCCCCCC1CC1 | CCCCCCC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 126.243 | 41.483 | 3.3668 | 0 | 0 |
85,777 | 2.48813 | 1.38966 | 1.07975 | 2.4964 | 66.61 | -0.2504 | -0.048 | 0.2024 | 1,138.5256 | 0.122082 | -475.052262 | -475.043182 | -475.042238 | -475.087049 | 32.367 | CC1OC(C(N)=O)C1=O | CC1OC(C(N)=O)C1=O | true | CC(C)C1CC(C)C1C | O=C1COC1 | 129.115 | 28.5364 | -1.1719 | 3 | 1 |
46,594 | 2.74937 | 1.77192 | 1.40706 | 3.7491 | 75.15 | -0.2289 | 0.0268 | 0.2557 | 968.3325 | 0.150517 | -401.952186 | -401.944955 | -401.944011 | -401.983637 | 29.028 | O=C1NCC23CC12CC3 | O=C1NCC23CCC12C3 | false | CC1CCC23CCC12C3 | O=C1NCC23CCC12C3 | 123.155 | 31.7267 | 0.2865 | 1 | 1 |
4,578 | 5.67278 | 1.50587 | 1.19878 | 3.0271 | 71.52 | -0.2241 | -0.0195 | 0.2046 | 967.6925 | 0.12005 | -362.72961 | -362.72241 | -362.721466 | -362.761308 | 26.904 | CC1=NC=C(O)C=C1 | Cc1ccc(O)cn1 | false | CC1CCC(C)CC1 | c1ccncc1 | 109.128 | 30.6388 | 1.09562 | 2 | 1 |
25,575 | 6.93518 | 0.76137 | 0.69621 | 2.1436 | 69.29 | -0.2104 | -0.0381 | 0.1723 | 1,519.4596 | 0.110738 | -457.779921 | -457.77144 | -457.770495 | -457.816086 | 28.989 | O=CCOC1=CC=CO1 | O=CCOc1ccco1 | false | CCCCC1CCCC1 | c1ccoc1 | 126.111 | 30.267 | 0.8573 | 3 | 0 |
40,317 | 2.82857 | 1.40842 | 1.09967 | 2.5915 | 74.67 | -0.257 | 0.0802 | 0.3373 | 1,145.688 | 0.158214 | -422.962408 | -422.953906 | -422.952962 | -422.996132 | 31.904 | C1CC1C1(CO1)C1CO1 | C1CC1C1(C2CO2)CO1 | false | C1CC1C1(C2CC2)CC1 | C1CC1C1(C2CO2)CO1 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
24,301 | 4.0414 | 1.60568 | 1.24829 | 2.3195 | 75.36 | -0.2036 | 0.0224 | 0.226 | 965.764 | 0.127708 | -400.766885 | -400.760539 | -400.759594 | -400.797521 | 25.847 | C1C2OC2C2=CC=CN12 | c1cc2n(c1)CC1OC21 | false | C1CC2CC3CC3C2C1 | c1cc2n(c1)CC1OC21 | 121.139 | 32.046 | 0.9416 | 2 | 0 |
126,395 | 2.64925 | 1.24274 | 0.90902 | 2.4067 | 84.59 | -0.1881 | 0.0323 | 0.2204 | 1,343.7407 | 0.171402 | -399.3533 | -399.343299 | -399.342355 | -399.388848 | 35.6 | CCC1=NN(C)C=C1N | CCc1nn(C)cc1N | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 125.175 | 36.9984 | 0.5647 | 3 | 1 |
59,095 | 2.05172 | 1.50208 | 0.97649 | 3.2943 | 79.55 | -0.2378 | -0.0183 | 0.2195 | 1,270.0313 | 0.179788 | -424.239055 | -424.229028 | -424.228084 | -424.274057 | 37.153 | CC(C)C1C(O)CC1=O | CC(C)C1C(=O)CC1O | false | CC(C)C1C(C)CC1C | O=C1CCC1 | 128.171 | 33.9588 | 0.5923 | 2 | 1 |
120,822 | 3.48185 | 0.69732 | 0.62623 | 3.8328 | 81.55 | -0.2407 | -0.0155 | 0.2252 | 1,818.8953 | 0.17941 | -424.214348 | -424.204012 | -424.203068 | -424.25131 | 36.124 | CCOC1CC1CC=O | CCOC1CC1CC=O | true | CCCC1CC1CCC | C1CC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
80,477 | 2.0129 | 1.59071 | 1.45484 | 1.5196 | 84.66 | -0.2523 | 0.0648 | 0.3171 | 1,114.9814 | 0.206758 | -388.290712 | -388.281502 | -388.280557 | -388.32395 | 36.297 | CC1C2CC(O)C(C)C12 | CC1C(O)CC2C(C)C12 | false | CC1CC2C(C)C2C1C | C1CC2CC2C1 | 126.199 | 35.9318 | 1.2692 | 1 | 1 |
98,311 | 2.57105 | 1.1035 | 0.8113 | 1.9806 | 72.38 | -0.272 | -0.0394 | 0.2326 | 1,395.5205 | 0.156852 | -460.157643 | -460.147917 | -460.146973 | -460.193152 | 35.174 | OCC(=O)C(O)C1CC1 | O=C(CO)C(O)C1CC1 | false | CCC(C)C(C)C1CC1 | C1CC1 | 130.143 | 30.8236 | -0.6813 | 3 | 2 |
71,447 | 4.13513 | 1.41898 | 1.28638 | 5.4277 | 68 | -0.2347 | 0.0027 | 0.2374 | 991.2556 | 0.125544 | -437.868951 | -437.861964 | -437.86102 | -437.900137 | 27.776 | CC12NC3C1C2OC3=O | CC12NC3C(=O)OC1C32 | false | CC1CC2C3C1CC23C | O=C1OC2C3NC1C32 | 125.127 | 28.6987 | -0.7279 | 3 | 1 |
77,581 | 2.87675 | 1.42892 | 1.21944 | 3.1046 | 72.55 | -0.2363 | 0.0716 | 0.3079 | 1,086.6031 | 0.146194 | -439.016047 | -439.007408 | -439.006464 | -439.049227 | 32.721 | CC12OC1C1(CN1)C2O | CC12OC1C1(CN1)C2O | true | CC1C2(C)CC2C12CC2 | C1NC12CC1OC12 | 127.143 | 30.0185 | -1.1396 | 3 | 2 |
123,276 | 10.27535 | 0.68309 | 0.64051 | 4.0987 | 90.24 | -0.2586 | -0.0868 | 0.1718 | 1,580.5616 | 0.064912 | -414.328848 | -414.321481 | -414.320537 | -414.361341 | 26.464 | C#CC#CC1=CN=NO1 | C#CC#Cc1cnno1 | false | CCCCC1CCCC1 | c1conn1 | 118.095 | 30.009 | 0.0543 | 3 | 0 |
11,327 | 4.81083 | 1.48592 | 1.15179 | 2.7007 | 61.44 | -0.2632 | -0.0087 | 0.2545 | 980.7763 | 0.107909 | -415.917498 | -415.909976 | -415.909031 | -415.950043 | 26.177 | CN=C1COC(=O)N1 | CN=C1COC(=O)N1 | true | CCC1CCC(C)C1 | N=C1COC(=O)N1 | 114.104 | 27.8427 | -0.2455 | 3 | 1 |
59,997 | 2.2897 | 1.03103 | 0.82836 | 1.3591 | 89.16 | -0.2606 | 0.0718 | 0.3324 | 1,545.6621 | 0.227104 | -389.486596 | -389.475714 | -389.47477 | -389.522416 | 40.897 | CC(O)CC(C)C1CC1 | CC(O)CC(C)C1CC1 | true | CC(C)CC(C)C1CC1 | C1CC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
44,888 | 3.1465 | 1.56305 | 1.38069 | 5.1689 | 68.92 | -0.2546 | 0.0103 | 0.2649 | 961.2252 | 0.126211 | -437.864113 | -437.857379 | -437.856434 | -437.895195 | 27.015 | O=C1OC2CC1C21CN1 | O=C1OC2CC1C21CN1 | true | CC1CC2CC1C21CC1 | O=C1OC2CC1C21CN1 | 125.127 | 28.7207 | -0.7263 | 3 | 1 |
111,320 | 2.15545 | 1.57629 | 1.22827 | 1.7234 | 75.41 | -0.2259 | 0.0745 | 0.3003 | 1,126.5202 | 0.168756 | -440.221766 | -440.212278 | -440.211334 | -440.255652 | 35.614 | COC1C2NC2C1(C)O | COC1C2NC2C1(C)O | true | CCC1C2CC2C1(C)C | C1CC2NC12 | 129.159 | 32.1325 | -0.8936 | 3 | 2 |
35,016 | 2.86295 | 1.32442 | 1.08374 | 1.1567 | 80.62 | -0.2414 | 0.0144 | 0.2557 | 1,119.3771 | 0.109974 | -383.372013 | -383.363763 | -383.362818 | -383.404721 | 31.48 | C#CC1C2OCC12C#C | C#CC1C2OCC12C#C | true | CCC1C2CCC12CC | C1OC2CC12 | 118.135 | 33.329 | 0.2678 | 1 | 0 |
52,362 | 5.79169 | 0.57287 | 0.52986 | 0.9052 | 74.78 | -0.2627 | -0.0501 | 0.2126 | 1,925.76 | 0.122692 | -434.083904 | -434.074018 | -434.073074 | -434.120817 | 32.991 | N=C(NCCC=O)C#N | N#CC(=N)NCCC=O | false | CCCCCC(C)CC | 125.131 | 32.0234 | -0.33415 | 3 | 2 |
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