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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
12,193 | 4.01369 | 1.42073 | 1.2103 | 1.5945 | 73.85 | -0.2506 | 0.0512 | 0.3018 | 1,025.883 | 0.152005 | -347.759738 | -347.751042 | -347.750098 | -347.792584 | 32.614 | CC1C(O)CC1C#C | C#CC1CC(O)C1C | false | CCC1CC(C)C1C | C1CCC1 | 110.156 | 32.1108 | 0.6365 | 1 | 1 |
130,213 | 3.09036 | 1.31212 | 0.99171 | 1.3801 | 75.44 | -0.2087 | 0.008 | 0.2167 | 1,184.3058 | 0.138719 | -414.181118 | -414.172907 | -414.171963 | -414.214809 | 30.601 | NC1=NNN=C1C1CC1 | Nc1n[nH]nc1C1CC1 | false | CC1CCCC1C1CC1 | c1n[nH]nc1C1CC1 | 124.147 | 32.7701 | 0.2643 | 3 | 2 |
123,445 | 5.45335 | 0.94901 | 0.83807 | 4.0738 | 74.33 | -0.258 | -0.0018 | 0.2561 | 1,332.4692 | 0.138612 | -414.152377 | -414.144687 | -414.143743 | -414.185919 | 28.086 | C(C1CN1)N1C=CN=N1 | c1cn(CC2CN2)nn1 | false | C1CCC(CC2CC2)C1 | c1cn(CC2CN2)nn1 | 124.147 | 31.8127 | -0.7501 | 4 | 1 |
97,904 | 5.39529 | 0.54959 | 0.52197 | 2.887 | 80.8 | -0.2509 | 0.0234 | 0.2744 | 2,044.0682 | 0.132082 | -421.745184 | -421.734475 | -421.733531 | -421.782942 | 36.83 | OCC#CCC(O)C#C | C#CC(O)CC#CCO | false | CCCCCC(C)CC | 124.139 | 34.3186 | -0.6337 | 2 | 2 | |
7,508 | 3.02573 | 1.32282 | 1.03241 | 2.0105 | 77.9 | -0.2419 | 0.0363 | 0.2782 | 1,209.3101 | 0.150186 | -347.774016 | -347.764336 | -347.763391 | -347.809142 | 33.739 | CC#CC1(C)OC1C | CC#CC1(C)OC1C | true | CCCC1(C)CC1C | C1CO1 | 110.156 | 32.402 | 1.1871 | 1 | 0 |
44,896 | 4.10964 | 1.19017 | 1.1045 | 2.5604 | 71.84 | -0.2399 | -0.0293 | 0.2106 | 1,091.3109 | 0.111845 | -420.575877 | -420.568502 | -420.567558 | -420.607767 | 28.628 | O=C1CC2OC1C2C#C | C#CC1C2CC(=O)C1O2 | false | CCC1C2CC(C)C1C2 | O=C1CC2CC1O2 | 122.123 | 30.608 | -0.024 | 2 | 0 |
75,098 | 2.83952 | 1.36778 | 0.98155 | 3.6029 | 77.35 | -0.2487 | -0.0589 | 0.1898 | 1,182.6274 | 0.135046 | -421.891144 | -421.882695 | -421.881751 | -421.924568 | 31.258 | CC1=CCC(=O)CC1=O | CC1=CCC(=O)CC1=O | true | CC1CCC(C)C(C)C1 | O=C1C=CCC(=O)C1 | 124.139 | 33.005 | 0.8647 | 2 | 0 |
59,405 | 2.85695 | 0.98349 | 0.94542 | 3.1226 | 77.55 | -0.2668 | 0.0162 | 0.2829 | 1,353.972 | 0.157221 | -419.198679 | -419.188489 | -419.187545 | -419.234115 | 36.566 | CC(O)C1NC1(C)C#N | CC(O)C1NC1(C)C#N | true | CCC1(C)CC1C(C)C | C1CN1 | 126.159 | 32.6225 | -0.37872 | 3 | 2 |
75,115 | 2.74038 | 1.29238 | 0.99494 | 3.4478 | 82.05 | -0.2177 | -0.0123 | 0.2054 | 1,242.5391 | 0.171811 | -403.162241 | -403.153455 | -403.15251 | -403.195805 | 33.353 | CC1=CCC(=O)CNC1 | CC1=CCC(=O)CNC1 | true | CC1CCCC(C)CC1 | O=C1CC=CCNC1 | 125.171 | 36.2507 | 0.4951 | 2 | 1 |
132,764 | 2.34843 | 1.77346 | 1.01676 | 1.862 | 66.98 | -0.2595 | -0.0249 | 0.2345 | 1,054.2895 | 0.100309 | -486.009306 | -486.001716 | -486.000772 | -486.042213 | 27.723 | CC1=C(F)C=CN=C1F | Cc1c(F)ccnc1F | false | CC1CCCC(C)C1C | c1ccncc1 | 129.109 | 28.89 | 1.66822 | 1 | 0 |
4,938 | 6.86482 | 1.25737 | 1.0709 | 1.1072 | 60.05 | -0.2021 | 0.0359 | 0.238 | 1,037.4548 | 0.107961 | -415.885142 | -415.877448 | -415.876504 | -415.917441 | 27.658 | NC1=NC(CO)=CO1 | Nc1nc(CO)co1 | false | CCC1CCC(C)C1 | c1cocn1 | 114.104 | 26.8382 | -0.2509 | 4 | 2 |
103,485 | 2.96092 | 1.21392 | 1.11648 | 2.4896 | 78.07 | -0.2292 | 0.0655 | 0.2948 | 1,203.9262 | 0.182496 | -424.208002 | -424.198884 | -424.19794 | -424.241657 | 34.538 | CC1(CO)C2CCOC12 | CC1(CO)C2CCOC21 | false | CCC1(C)C2CCCC21 | C1CC2CC2O1 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
59,270 | 2.94624 | 1.31955 | 1.23426 | 2.0545 | 77.68 | -0.2415 | 0.075 | 0.3165 | 1,141.5484 | 0.183827 | -424.210918 | -424.202419 | -424.201474 | -424.244055 | 33.243 | CC(O)C1C2CCOC12 | CC(O)C1C2CCOC21 | false | CC(C)C1C2CCCC21 | C1CC2CC2O1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
37,487 | 3.79255 | 1.90895 | 1.63922 | 1.0862 | 85.3 | -0.1949 | -0.024 | 0.171 | 874.1156 | 0.162407 | -348.655635 | -348.649757 | -348.648812 | -348.685298 | 26.616 | C1C2C3C4CC=C(C13)C24 | C1=C2C3CC4C2C(C1)C34 | false | C1CC2C3C1C1CC3C12 | C1=C2C3CC4C2C(C1)C34 | 118.179 | 34.767 | 1.8284 | 0 | 0 |
47,152 | 3.17222 | 1.12691 | 0.84437 | 3.2936 | 76.03 | -0.2553 | -0.0568 | 0.1984 | 1,294.3327 | 0.124559 | -400.809374 | -400.801032 | -400.800088 | -400.843564 | 29.769 | O=C1CCC=C1CC#N | N#CCC1=CCCC1=O | false | CCCC1CCCC1C | O=C1C=CCC1 | 121.139 | 32.554 | 1.18938 | 2 | 0 |
65,900 | 2.62572 | 1.2861 | 1.17547 | 4.7099 | 73.79 | -0.2475 | -0.0793 | 0.1682 | 1,130.0837 | 0.134748 | -418.005288 | -417.996108 | -417.995164 | -418.03988 | 32.667 | CC1(CCN1)C(=O)C#N | CC1(C(=O)C#N)CCN1 | false | CCC(C)C1(C)CCC1 | C1CNC1 | 124.143 | 31.6447 | -0.16892 | 3 | 1 |
118,727 | 2.87455 | 1.13184 | 0.96015 | 1.7919 | 79.44 | -0.2361 | 0.0786 | 0.3146 | 1,325.9704 | 0.181592 | -424.176506 | -424.167269 | -424.166324 | -424.210628 | 34.935 | COCC1(O)C2CCC12 | COCC1(O)C2CCC21 | false | CCCC1(C)C2CCC21 | C1CC2CC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
65,717 | 3.74534 | 1.07674 | 0.99577 | 2.5464 | 77.9 | -0.2409 | 0.0232 | 0.2641 | 1,246.4045 | 0.158611 | -419.156418 | -419.147745 | -419.146801 | -419.189762 | 32.993 | CC1(CC2NC12)OC=N | CC1(OC=N)CC2NC21 | false | CCCC1(C)CC2CC21 | C1CC2NC12 | 126.159 | 33.6024 | 0.11287 | 3 | 2 |
46,478 | 3.00705 | 1.51436 | 1.10066 | 6.0657 | 71.01 | -0.2327 | -0.0593 | 0.1734 | 1,069.6287 | 0.125448 | -437.929292 | -437.921478 | -437.920534 | -437.962026 | 29.304 | O=C1NCC2(CC2)C1=O | O=C1NCC2(CC2)C1=O | true | CC1CCC2(CC2)C1C | O=C1NCC2(CC2)C1=O | 125.127 | 29.6837 | -0.5345 | 2 | 1 |
125,396 | 2.42035 | 1.73847 | 1.02454 | 0.1069 | 80.25 | -0.2308 | -0.0474 | 0.1834 | 1,138.5386 | 0.135841 | -418.001143 | -417.992808 | -417.991864 | -418.033874 | 31.56 | CC1=CON=C(C)C1=N | Cc1conc(C)c1=N | false | CC1CCCC(C)C1C | N=c1cconc1 | 124.143 | 31.8317 | 0.77091 | 3 | 1 |
131,307 | 4.98083 | 1.31242 | 1.18668 | 2.4044 | 71.87 | -0.2195 | -0.0023 | 0.2172 | 1,015.6059 | 0.115043 | -416.759291 | -416.75279 | -416.751846 | -416.79001 | 26.333 | OC1=NN2C3CC3C2=C1 | Oc1cc2n(n1)C1CC21 | false | CC1CC2C(C1)C1CC21 | c1cc2n(n1)C1CC21 | 122.127 | 30.2868 | 0.6307 | 3 | 1 |
104,704 | 2.1144 | 1.41396 | 1.04715 | 3.7641 | 71.25 | -0.274 | 0.0101 | 0.2841 | 1,215.8593 | 0.157718 | -460.197279 | -460.187929 | -460.186985 | -460.231634 | 34.501 | CCC1(CO)CC(=O)O1 | CCC1(CO)CC(=O)O1 | true | CCC1(CC)CC(C)C1 | O=C1CCO1 | 130.143 | 30.8168 | 0.0744 | 3 | 1 |
27,426 | 2.48799 | 1.72172 | 1.14384 | 3.9787 | 77.23 | -0.2432 | -0.0778 | 0.1654 | 1,052.2187 | 0.112854 | -416.842774 | -416.834992 | -416.834047 | -416.875211 | 28.667 | CC1=NC(=O)C=NC=C1 | Cc1ccncc(=O)n1 | false | CC1CCCCC(C)C1 | O=c1cncccn1 | 122.127 | 33.039 | 0.14522 | 3 | 0 |
129,972 | 3.3289 | 1.46778 | 1.01999 | 5.2228 | 69.24 | -0.2147 | -0.0211 | 0.1936 | 1,077.2678 | 0.103491 | -466.234756 | -466.22681 | -466.225866 | -466.266878 | 30.494 | NC1=NC(=O)C(N)=NN1 | Nc1nc(=O)c(N)n[nH]1 | false | CC1CCC(C)C(C)C1 | O=c1cn[nH]cn1 | 127.107 | 31.4775 | -1.6707 | 5 | 3 |
128,238 | 3.24447 | 1.43522 | 1.0125 | 7.2391 | 76 | -0.2095 | -0.046 | 0.1635 | 1,111.0168 | 0.113888 | -450.109102 | -450.101008 | -450.100064 | -450.142255 | 29.491 | CNC1=CNN=NC1=O | CNc1c[nH]nnc1=O | false | CCC1CCCCC1C | O=c1cc[nH]nn1 | 126.119 | 32.1994 | -0.7934 | 4 | 2 |
12,426 | 3.83161 | 2.08441 | 1.38343 | 2.0008 | 67.38 | -0.1951 | -0.0293 | 0.1658 | 838.3 | 0.110545 | -378.774679 | -378.768029 | -378.767085 | -378.805582 | 25.351 | O=C1NC=CC=CN1 | O=C1NC=CC=CN1 | true | CC1CCCCCC1 | O=C1NC=CC=CN1 | 110.116 | 29.9474 | 0.3266 | 1 | 2 |
10,471 | 3.50242 | 1.68871 | 1.25091 | 1.5855 | 64.03 | -0.2502 | -0.0361 | 0.2141 | 937.1202 | 0.118111 | -399.82278 | -399.815083 | -399.814139 | -399.854909 | 28.026 | O=CNC1(CC1)C=O | O=CNC1(C=O)CC1 | false | CCCC1(CC)CC1 | C1CC1 | 113.116 | 27.2287 | -0.5361 | 2 | 1 |
32,688 | 3.46936 | 1.27121 | 0.99234 | 3.3551 | 75.13 | -0.223 | 0.0306 | 0.2536 | 1,163.4072 | 0.138536 | -417.99908 | -417.991338 | -417.990394 | -418.032023 | 28.705 | OCC1CN2C=NC=C12 | OCC1Cn2cncc21 | false | CCC1CC2CCCC12 | c1ncn2c1CC2 | 124.143 | 32.0538 | -0.0274 | 3 | 1 |
75,750 | 2.28362 | 1.5427 | 0.96901 | 2.752 | 79.3 | -0.2402 | -0.0243 | 0.2159 | 1,224.0814 | 0.157013 | -423.068439 | -423.058921 | -423.057977 | -423.102639 | 35.005 | CC1=C(C)C(O)C(=O)C1 | CC1=C(C)C(O)C(=O)C1 | true | CC1CC(C)C(C)C1C | O=C1CC=CC1 | 126.155 | 34.0048 | 0.6565 | 2 | 1 |
120,777 | 3.37022 | 0.80826 | 0.71873 | 1.647 | 83.25 | -0.2103 | 0.0774 | 0.2877 | 1,636.2269 | 0.193299 | -404.287388 | -404.277558 | -404.276614 | -404.323098 | 36.169 | OCCC1CN1C1CC1 | OCCC1CN1C1CC1 | true | CCCC1CC1C1CC1 | C1CC1N1CC1 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
23,882 | 3.50462 | 1.39984 | 1.23343 | 2.4519 | 47.54 | -0.2773 | -0.0492 | 0.2282 | 976.6195 | 0.089678 | -530.123843 | -530.115485 | -530.114541 | -530.158279 | 28.219 | CCC(=O)C(F)(F)F | CCC(=O)C(F)(F)F | true | CCC(C)C(C)(C)C | 126.077 | 21.353 | 1.5278 | 1 | 0 | |
108,070 | 2.61543 | 1.7059 | 1.29308 | 1.5013 | 74.94 | -0.215 | 0.0734 | 0.2883 | 1,035.1318 | 0.158582 | -422.954732 | -422.946489 | -422.945545 | -422.987248 | 32.334 | COC12CC3CC1(O)C23 | COC12CC3CC1(O)C32 | false | CCC12CC3CC1(C)C32 | C1C2CC3C1C23 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
19,115 | 4.62621 | 2.2365 | 2.18009 | 1.5023 | 62.52 | -0.2238 | 0.0579 | 0.2817 | 681.5781 | 0.120687 | -362.559417 | -362.553708 | -362.552764 | -362.588926 | 23.351 | OC1C2C3C4C3N2C14 | OC1C2C3C4C1N2C34 | false | CC1C2C3C1C1C2C31 | C1C2C3C4C1N2C34 | 109.128 | 26.1898 | -0.9581 | 2 | 1 |
97,974 | 7.0693 | 0.46504 | 0.46146 | 1.0734 | 93.64 | -0.2336 | 0.0614 | 0.295 | 2,461.4527 | 0.192808 | -367.16023 | -367.149649 | -367.148705 | -367.198371 | 37.083 | CCC#CCCN1CC1 | CCC#CCCN1CC1 | true | CCCCCCC1CC1 | C1CN1 | 123.199 | 39.124 | 1.1055 | 1 | 0 |
60,040 | 2.87521 | 0.98084 | 0.81796 | 7.0821 | 71.28 | -0.2481 | -0.0317 | 0.2164 | 1,418.8094 | 0.144563 | -476.2571 | -476.246992 | -476.246048 | -476.292894 | 35.13 | CC(O)CN(C=O)C=O | CC(O)CN(C=O)C=O | true | CCC(CC)CC(C)C | 131.131 | 30.5148 | -1.018 | 3 | 1 | |
9,179 | 7.63666 | 0.78952 | 0.72822 | 2.3474 | 74.73 | -0.246 | -0.0143 | 0.2317 | 1,534.7264 | 0.149944 | -347.800479 | -347.790613 | -347.789669 | -347.840208 | 33.701 | CCC(=O)CCC#C | C#CCCC(=O)CC | false | CCCCC(C)CC | 110.156 | 33.365 | 1.3789 | 1 | 0 | |
44,972 | 2.707 | 1.86287 | 1.65173 | 3.4241 | 59.62 | -0.2624 | -0.0006 | 0.2618 | 862.2905 | 0.115093 | -494.933621 | -494.92721 | -494.926266 | -494.964399 | 25.292 | O=C1OC2COCC1O2 | O=C1OC2COCC1O2 | true | CC1CC2CCCC1C2 | O=C1OC2COCC1O2 | 130.099 | 25.572 | -0.7153 | 4 | 0 |
110,164 | 2.68525 | 1.20204 | 0.90774 | 4.0343 | 67.16 | -0.2596 | -0.0203 | 0.2393 | 1,245.9751 | 0.112187 | -453.955621 | -453.946977 | -453.946033 | -453.989643 | 30.135 | CNC1C(OC1=O)C#N | CNC1C(=O)OC1C#N | false | CCC1CC(C)C1CC | O=C1CCO1 | 126.115 | 28.3407 | -0.97662 | 4 | 1 |
61,303 | 5.33718 | 0.68051 | 0.63419 | 4.6846 | 80.14 | -0.2766 | 0.0316 | 0.3081 | 1,722.874 | 0.16952 | -403.14784 | -403.138014 | -403.13707 | -403.183552 | 34.99 | CC(CC#N)CC1CO1 | CC(CC#N)CC1CO1 | true | CCCC(C)CC1CC1 | C1CO1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
10,071 | 3.35857 | 1.2286 | 0.96135 | 4.4008 | 71.99 | -0.2676 | 0.0222 | 0.2898 | 1,222.1309 | 0.164265 | -365.081067 | -365.071532 | -365.070588 | -365.115711 | 33.656 | CCC(CO)CC#N | CCC(CO)CC#N | true | CCCC(CC)CC | 113.16 | 31.0968 | 0.91858 | 2 | 1 | |
87,096 | 2.91031 | 1.14691 | 0.96649 | 2.8246 | 84.66 | -0.2576 | -0.0549 | 0.2027 | 1,286.8333 | 0.155785 | -385.867273 | -385.857291 | -385.856347 | -385.902227 | 36.588 | CC1CC1(C)C(=O)C#C | C#CC(=O)C1(C)CC1C | false | CCC(C)C1(C)CC1C | C1CC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
131,817 | 5.38288 | 0.68666 | 0.65848 | 1.0981 | 78.29 | -0.2387 | 0.0225 | 0.2613 | 1,705.068 | 0.16087 | -419.221302 | -419.212345 | -419.211401 | -419.256584 | 31.994 | OCCCN1C=CC=N1 | OCCCn1cccn1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 126.159 | 33.9298 | 0.2655 | 3 | 1 |
39,113 | 3.73848 | 1.16468 | 1.08027 | 3.0805 | 75.27 | -0.2372 | 0.0697 | 0.3069 | 1,175.9875 | 0.159678 | -422.954547 | -422.946606 | -422.945662 | -422.987751 | 29.916 | C1C2COC12C1COC1 | C1OCC1C12CC1CO2 | false | C1CC(C23CCC2C3)C1 | C1OCC1C12CC1CO2 | 126.155 | 31.099 | 0.4217 | 2 | 0 |
76,083 | 2.25821 | 1.42149 | 1.24077 | 7.3182 | 66.58 | -0.2666 | -0.0102 | 0.2564 | 1,062.0152 | 0.113482 | -453.97417 | -453.965898 | -453.964954 | -454.007392 | 30.291 | [NH3+]C1C(C#N)C1C([O-])=O | N#CC1C([NH3+])C1C(=O)[O-] | false | CCC1C(C)C1C(C)C | C1CC1 | 126.115 | 24.2761 | -2.88362 | 3 | 1 |
95,311 | 2.58122 | 1.64826 | 1.44634 | 1.241 | 83.58 | -0.2429 | 0.0757 | 0.3185 | 1,056.5804 | 0.209683 | -388.318582 | -388.310735 | -388.309791 | -388.350401 | 32.418 | CC1OCC2CCC1C2 | CC1OCC2CCC1C2 | true | CC1CCC2CCC1C2 | C1CC2COCC1C2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
65,760 | 2.72549 | 1.3541 | 1.16586 | 3.5482 | 69.33 | -0.2319 | -0.0423 | 0.1896 | 1,104.4422 | 0.132994 | -458.977056 | -458.968074 | -458.96713 | -459.011309 | 32.455 | OC1(CC=O)CCC1=O | O=CCC1(O)CCC1=O | false | CCCC1(C)CCC1C | O=C1CCC1 | 128.127 | 29.8718 | -0.3306 | 3 | 1 |
12,493 | 3.33 | 1.91355 | 1.31585 | 4.3726 | 65.11 | -0.2337 | 0.0205 | 0.2541 | 921.5038 | 0.144663 | -401.02954 | -401.022274 | -401.02133 | -401.061198 | 27.506 | O=C1COCCCN1 | O=C1COCCCN1 | true | CC1CCCCCC1 | O=C1COCCCN1 | 115.132 | 28.4457 | -0.4771 | 2 | 1 |
25,255 | 3.23315 | 1.69425 | 1.11958 | 3.19 | 72.23 | -0.2172 | -0.0338 | 0.1834 | 995.089 | 0.103957 | -436.738202 | -436.731567 | -436.730623 | -436.769249 | 25.862 | O=C1COC2=C1NC=C2 | O=C1COc2cc[nH]c21 | false | CC1CCC2CCCC12 | O=C1COc2cc[nH]c21 | 123.111 | 30.6182 | 0.5898 | 2 | 1 |
119,575 | 3.01453 | 1.05788 | 0.91175 | 2.1448 | 79.33 | -0.2285 | 0.0783 | 0.3068 | 1,385.742 | 0.180025 | -424.177869 | -424.168278 | -424.167334 | -424.21275 | 35.477 | CCOC12CC1OC2C | CCOC12CC1OC2C | true | CCCC12CC1CC2C | C1OC2CC12 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
120,990 | 3.6864 | 1.00238 | 0.89324 | 1.8678 | 75.71 | -0.2288 | 0.068 | 0.2968 | 1,369.0164 | 0.171028 | -440.21545 | -440.206675 | -440.20573 | -440.249762 | 32.122 | COCC1NC2COC12 | COCC1NC2COC12 | true | CCCC1CC2CCC12 | C1OC2CNC12 | 129.159 | 32.3277 | -0.628 | 3 | 1 |
108,458 | 2.33352 | 1.74321 | 1.22587 | 4.2218 | 64.18 | -0.2414 | -0.0014 | 0.24 | 1,020.537 | 0.124547 | -475.002594 | -474.99457 | -474.993626 | -475.035622 | 29.624 | OCC12NCC1OC2=O | O=C1OC2CNC12CO | false | CCC12CCC1CC2C | O=C1OC2CNC12 | 129.115 | 27.6995 | -1.7539 | 4 | 2 |
98,717 | 2.34034 | 1.35082 | 1.0422 | 1.2944 | 72.24 | -0.255 | -0.0034 | 0.2516 | 1,184.5168 | 0.122149 | -437.845287 | -437.835986 | -437.835042 | -437.880224 | 32.66 | COC(=O)C1NC1C#C | C#CC1NC1C(=O)OC | false | CCC(C)C1CC1CC | C1CN1 | 125.127 | 31.5607 | -0.867 | 3 | 1 |
89,898 | 4.65368 | 0.99951 | 0.96691 | 2.2775 | 78.72 | -0.2278 | 0.0712 | 0.299 | 1,273.7422 | 0.171399 | -403.082373 | -403.074279 | -403.073335 | -403.115022 | 32.075 | OC1CC2(C1)CN1CC21 | OC1CC2(C1)CN1CC12 | false | CC1CC2(C1)CC1CC12 | C1CC2(C1)CN1CC12 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
60,818 | 2.49129 | 1.05092 | 0.91007 | 4.0078 | 83.86 | -0.2373 | 0.0345 | 0.2718 | 1,407.1457 | 0.193098 | -404.362913 | -404.352662 | -404.351718 | -404.39893 | 37.011 | CC(C1CC1)N(C)C=O | CC(C1CC1)N(C)C=O | true | CCC(C)C(C)C1CC1 | C1CC1 | 127.187 | 36.013 | 0.8731 | 1 | 0 |
92,840 | 2.72869 | 1.52204 | 1.27422 | 1.1117 | 84.73 | -0.2327 | 0.0167 | 0.2495 | 1,098.5899 | 0.183731 | -387.08379 | -387.075609 | -387.074665 | -387.116292 | 32.567 | CC1CC=C2CCC2O1 | CC1CC=C2CCC2O1 | true | CC1CCC2CCC2C1 | C1=C2CCC2OCC1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
118,555 | 1.65106 | 1.11141 | 0.71819 | 2.5141 | 84.08 | -0.2417 | -0.0209 | 0.2208 | 1,647.6744 | 0.201805 | -425.437044 | -425.425544 | -425.4246 | -425.475769 | 39.475 | CCOC(CC)CC=O | CCOC(CC)CC=O | true | CCCC(CC)CCC | 130.187 | 36.386 | 1.3905 | 2 | 0 | |
82,861 | 2.54696 | 2.0727 | 1.75497 | 1.4129 | 76.15 | -0.2088 | 0.087 | 0.2958 | 900.5116 | 0.174861 | -403.132272 | -403.125583 | -403.124638 | -403.162929 | 28.458 | CC1C2OC3CN1CC23 | CC1C2OC3CN1CC32 | false | CC1C2CC3CC1C3C2 | C1C2OC3CN1CC23 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
41,008 | 3.10466 | 1.97807 | 1.48588 | 0.2425 | 75.46 | -0.2343 | 0.0665 | 0.3009 | 903.5604 | 0.150374 | -401.837219 | -401.831016 | -401.830072 | -401.86742 | 26.759 | C1CC23C1OC1C2NC31 | C1CC23C1OC1C2NC13 | false | C1CC23C1CC1C2CC13 | C1CC23C1OC1C2NC13 | 123.155 | 31.0397 | -0.112 | 2 | 1 |
66,777 | 3.36494 | 2.01843 | 1.73766 | 1.9457 | 75.93 | -0.2172 | 0.0677 | 0.2849 | 851.3308 | 0.150057 | -364.742538 | -364.736353 | -364.735409 | -364.772638 | 26.719 | CC12C3C1C1C3C3C2N13 | CC12C3C4C(C31)N1C4C12 | false | CC12C3C4C3C3C4C1C32 | C12C3C1C1C4C2C3N14 | 119.167 | 31.78 | 0.3171 | 1 | 0 |
80,485 | 2.27188 | 1.6178 | 1.39774 | 1.9165 | 77.04 | -0.2323 | 0.0714 | 0.3037 | 1,069.8824 | 0.182842 | -424.212274 | -424.203628 | -424.202684 | -424.245273 | 34.246 | CC1OC2C(O)C2C1C | CC1OC2C(O)C2C1C | true | CC1CC2C(C)C2C1C | C1CC2CC2O1 | 128.171 | 32.9958 | 0.4005 | 2 | 1 |
87,219 | 4.21899 | 0.85595 | 0.80533 | 2.36 | 79.21 | -0.2328 | 0.0643 | 0.2971 | 1,491.9932 | 0.180776 | -424.188621 | -424.179049 | -424.178105 | -424.223311 | 36.546 | OC1CC1(O)CC1CC1 | OC1CC1(O)CC1CC1 | true | CC1CC1(C)CC1CC1 | C1CC1CC1CC1 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
42,549 | 4.6299 | 1.23003 | 1.12619 | 2.444 | 68.12 | -0.2763 | -0.0481 | 0.2281 | 1,025.7241 | 0.089963 | -415.57044 | -415.563673 | -415.562729 | -415.60178 | 25.638 | O=C1C2N3C1CC23C#N | N#CC12CC3C(=O)C1N32 | false | CCC12CC3C(C)C1C32 | O=C1C2CC3C1N23 | 120.111 | 27.383 | -0.71202 | 3 | 0 |
76,738 | 1.97471 | 1.7271 | 1.13083 | 1.3298 | 86.23 | -0.2365 | 0.0703 | 0.3068 | 1,207.1565 | 0.20362 | -388.27732 | -388.267022 | -388.266078 | -388.311641 | 39.032 | CC1C(O)C2(C)CC12C | CC1C(O)C2(C)CC12C | true | CC1C(C)C2(C)CC12C | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
3,589 | 4.87518 | 3.29968 | 2.58459 | 3.1947 | 55.72 | -0.2394 | 0.0689 | 0.3083 | 562.1889 | 0.115715 | -324.528642 | -324.523501 | -324.522557 | -324.557242 | 20.805 | C1C2NC2C2OC12 | C1C2NC2C2OC12 | true | C1C2CC2C2CC12 | C1C2NC2C2OC12 | 97.117 | 23.9897 | -0.5021 | 2 | 1 |
31,210 | 2.38529 | 1.56453 | 0.9506 | 9.0711 | 72.37 | -0.2243 | 0.0013 | 0.2256 | 1,154.8651 | 0.102204 | -432.902695 | -432.894596 | -432.893651 | -432.93627 | 28.657 | COC1=C(N=CN1)C#N | COc1[nH]cnc1C#N | false | CCC1CCCC1CC | c1c[nH]cn1 | 123.115 | 29.8547 | 0.28998 | 3 | 1 |
17,725 | 4.48832 | 2.54377 | 2.05572 | 1.541 | 71.33 | -0.2163 | 0.0838 | 0.3001 | 706.0724 | 0.145269 | -326.618617 | -326.613185 | -326.61224 | -326.647687 | 23.444 | C1C2C3N4CCC13C24 | C1CC23CC4C2N1C43 | false | C1CC23CC4C2C1C43 | C1CC23CC4C2N1C43 | 107.156 | 29.439 | 0.4628 | 1 | 0 |
84,541 | 3.68272 | 1.24746 | 1.06436 | 2.9303 | 81.39 | -0.2286 | -0.02 | 0.2086 | 1,164.4277 | 0.159644 | -385.916469 | -385.908496 | -385.907552 | -385.949131 | 31.058 | CC1C=CC2C1CC2=O | CC1C=CC2C(=O)CC12 | false | CC1CC2C(C)CCC12 | O=C1CC2CC=CC12 | 122.167 | 34.908 | 1.3975 | 1 | 0 |
8,566 | 4.05084 | 1.9589 | 1.67455 | 3.8449 | 67.71 | -0.2362 | 0.031 | 0.2671 | 813.015 | 0.145439 | -363.896115 | -363.889681 | -363.888737 | -363.926641 | 26.004 | O=C1CC2CC(C2)N1 | O=C1CC2CC(C2)N1 | true | CC1CC2CC(C1)C2 | O=C1CC2CC(C2)N1 | 111.144 | 29.2717 | 0.2849 | 1 | 1 |
24,367 | 3.75436 | 1.65687 | 1.17043 | 1.3468 | 75.85 | -0.1769 | -0.0233 | 0.1536 | 981.4274 | 0.116458 | -416.841587 | -416.835024 | -416.83408 | -416.872494 | 25.897 | C1NC2=C(OC=N2)C=C1 | C1=Cc2ocnc2NC1 | false | C1CCC2CCCC2C1 | C1=Cc2ocnc2NC1 | 122.127 | 34.0267 | 1.1133 | 3 | 1 |
127,608 | 3.31652 | 1.38175 | 0.98131 | 3.0577 | 78.43 | -0.2016 | -0.0434 | 0.1582 | 1,147.8508 | 0.125659 | -434.080961 | -434.07296 | -434.072016 | -434.113301 | 30.543 | CN1N=CC(O)=CC1=N | Cn1ncc(O)cc1=N | false | CC1CCC(C)C(C)C1 | N=c1cccn[nH]1 | 125.131 | 30.7275 | -0.39483 | 4 | 2 |
121,862 | 4.26702 | 0.54517 | 0.49817 | 1.0526 | 85.84 | -0.2493 | 0.0383 | 0.2876 | 2,240.9374 | 0.178565 | -424.187195 | -424.175412 | -424.174468 | -424.226681 | 39.288 | COCCC(O)C#CC | CC#CC(O)CCOC | false | CCCCC(C)CCC | 128.171 | 35.9498 | 0.4071 | 2 | 1 | |
2,252 | 3.82335 | 3.15146 | 2.06423 | 2.1085 | 58.4 | -0.2437 | -0.0201 | 0.2236 | 649.5821 | 0.112905 | -324.554067 | -324.547542 | -324.546597 | -324.584366 | 24.025 | CC12CN1CC2=O | CC12CN1CC2=O | true | CC1CC2CC12C | O=C1CN2CC12 | 97.117 | 24.985 | -0.3566 | 2 | 0 |
63,390 | 3.02776 | 1.07803 | 0.92797 | 2.8784 | 86.61 | -0.2446 | -0.0176 | 0.227 | 1,369.3818 | 0.202602 | -388.306991 | -388.296656 | -388.295712 | -388.342349 | 38.849 | CC1(C)CC(C)(C1)C=O | CC1(C)CC(C)(C=O)C1 | false | CCC1(C)CC(C)(C)C1 | C1CCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
17,410 | 4.22721 | 1.62397 | 1.57278 | 2.0674 | 72.63 | -0.2225 | 0.0794 | 0.3019 | 903.6532 | 0.154337 | -343.89858 | -343.891308 | -343.890364 | -343.929788 | 28.514 | CN1CC11CC2NC12 | CN1CC12CC1NC12 | false | CC1CC12CC1CC12 | C1NC12CC1NC12 | 110.16 | 30.6897 | -0.5853 | 2 | 1 |
96,779 | 3.19545 | 1.53906 | 1.20046 | 2.1816 | 75.57 | -0.237 | -0.0095 | 0.2274 | 1,045.5822 | 0.136702 | -417.959171 | -417.951693 | -417.950749 | -417.991176 | 28.824 | CN=C1C2OC2C2CN12 | CN=C1C2OC2C2CN12 | true | CCC1C2CC2C2CC12 | N=C1C2OC2C2CN12 | 124.143 | 32.514 | -0.5201 | 2 | 0 |
111,739 | 2.4594 | 1.38864 | 1.13487 | 2.2422 | 75.35 | -0.2224 | -0.0302 | 0.1921 | 1,140.7437 | 0.146635 | -439.030845 | -439.022092 | -439.021148 | -439.064571 | 31.828 | COC1C2CNC12C=O | COC1C2CNC21C=O | false | CCC1C2CCC12CC | C1NC2CC12 | 127.143 | 31.0847 | -0.8279 | 3 | 1 |
52,029 | 2.62691 | 0.83215 | 0.66019 | 1.7514 | 68.6 | -0.2702 | -0.0718 | 0.1984 | 1,582.2578 | 0.109238 | -453.941936 | -453.932113 | -453.931169 | -453.979161 | 32.043 | O=CCNC(C=O)C#N | N#CC(C=O)NCC=O | false | CCCCC(CC)CC | 126.115 | 29.5317 | -1.13402 | 4 | 1 | |
117,765 | 2.42139 | 0.94927 | 0.83965 | 3.8102 | 89.69 | -0.3073 | 0.0438 | 0.3511 | 1,571.529 | 0.215266 | -368.448656 | -368.437242 | -368.436298 | -368.48529 | 41.131 | CCCC(C)(CC)C#N | CCCC(C)(C#N)CC | false | CCCC(C)(CC)CC | 125.215 | 38.919 | 2.72638 | 1 | 0 | |
27,863 | 2.05106 | 1.99202 | 1.01098 | 3.7204 | 69.2 | -0.219 | -0.0134 | 0.2056 | 1,082.5366 | 0.104598 | -466.263412 | -466.255913 | -466.254968 | -466.295307 | 28.929 | NC1=NC(O)=NC(=N)N1 | N=c1nc(O)nc(N)[nH]1 | false | CC1CC(C)CC(C)C1 | N=c1ncnc[nH]1 | 127.107 | 28.3146 | -1.42803 | 5 | 4 |
72,501 | 2.49824 | 1.7376 | 1.43846 | 1.6782 | 76.42 | -0.2422 | 0.0683 | 0.3105 | 1,009.191 | 0.185412 | -424.249857 | -424.242184 | -424.24124 | -424.28133 | 31.899 | OC12COC(C1)CCC2 | OC12CCCC(C1)OC2 | false | CC12CCCC(CC1)C2 | C1CC2COC(C1)C2 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
23,065 | 3.525 | 1.12696 | 0.93182 | 1.5683 | 77.26 | -0.2325 | -0.0034 | 0.2291 | 1,262.6756 | 0.145524 | -439.012882 | -439.003959 | -439.003015 | -439.046854 | 33.145 | CC(=NO)C12CCC1O2 | CC(=NO)C12CCC1O2 | true | CCC(C)C12CCC1C2 | C1CC2OC12 | 127.143 | 31.7335 | 0.7679 | 3 | 1 |
35,226 | 3.61461 | 1.17757 | 1.0114 | 4.2596 | 76.45 | -0.2618 | -0.0174 | 0.2444 | 1,166.092 | 0.124634 | -400.754148 | -400.746328 | -400.745384 | -400.78721 | 29.054 | N#CC1OC11CCC=C1 | N#CC1OC12C=CCC2 | false | CCC1CC12CCCC2 | C1=CC2(CC1)CO2 | 121.139 | 31.591 | 0.99758 | 2 | 0 |
46,007 | 5.28715 | 1.02973 | 0.87722 | 2.6961 | 76.83 | -0.2369 | -0.0476 | 0.1892 | 1,221.6387 | 0.103445 | -432.906704 | -432.899061 | -432.898117 | -432.939306 | 28.008 | N=C1NC=C(CO1)C#N | N#CC1=CNC(=N)OC1 | false | CCC1CCC(C)CC1 | N=C1NC=CCO1 | 123.115 | 30.5104 | -0.05155 | 3 | 2 |
113,967 | 4.10521 | 0.66228 | 0.62136 | 2.6622 | 88.41 | -0.2446 | 0.0256 | 0.2702 | 1,918.0552 | 0.191794 | -404.332165 | -404.32164 | -404.320696 | -404.368848 | 37.309 | CCC1CC1OC=NC | CCC1CC1OC=NC | true | CCCCC1CC1CC | C1CC1 | 127.187 | 37.687 | 1.4596 | 2 | 0 |
126,599 | 5.3679 | 0.67034 | 0.65459 | 6.3538 | 80.39 | -0.2462 | 0.0201 | 0.2664 | 1,772.8949 | 0.172089 | -399.351701 | -399.342475 | -399.341531 | -399.388045 | 32.429 | CCCCN1C=NN=C1 | CCCCn1cnnc1 | false | CCCCC1CCCC1 | c1nnc[nH]1 | 125.175 | 34.93 | 1.0782 | 3 | 0 |
69,021 | 2.90631 | 1.3679 | 1.14735 | 4.0362 | 74.64 | -0.2457 | -0.0192 | 0.2265 | 1,072.1307 | 0.113557 | -412.961251 | -412.953126 | -412.952182 | -412.993841 | 30.778 | NC12CC1(NC2=N)C#N | N#CC12CC1(N)C(=N)N2 | false | CCC12CC(C)C1(C)C2 | N=C1NC2CC12 | 122.131 | 30.7418 | -1.06955 | 3 | 3 |
74,777 | 2.80967 | 1.67444 | 1.45899 | 1.7163 | 80.18 | -0.2261 | 0.0064 | 0.2324 | 997.4373 | 0.16111 | -385.90162 | -385.894223 | -385.893278 | -385.933071 | 30.033 | CC1=CC2CC=CC1O2 | CC1=CC2CC=CC1O2 | true | CC1CC2CCCC1C2 | C1=CC2C=CC(C1)O2 | 122.167 | 36.175 | 1.66 | 1 | 0 |
65,791 | 3.62927 | 1.16995 | 1.09858 | 1.43 | 83.07 | -0.2457 | 0.0201 | 0.2658 | 1,202.9263 | 0.182996 | -387.088583 | -387.080108 | -387.079164 | -387.121424 | 33.929 | OC1(CC=CC1)C1CC1 | OC1(C2CC2)CC=CC1 | false | CC1(C2CC2)CCCC1 | C1=CCC(C2CC2)C1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
76,027 | 2.62045 | 1.22248 | 1.06743 | 4.9363 | 78.94 | -0.2353 | 0.0051 | 0.2404 | 1,171.369 | 0.123417 | -396.879298 | -396.869866 | -396.868922 | -396.913124 | 34.959 | NC1C(C#N)C1(N)C#C | C#CC1(N)C(N)C1C#N | false | CCC1C(C)C1(C)CC | C1CC1 | 121.143 | 32.8298 | -1.20222 | 3 | 2 |
93,956 | 3.86617 | 1.07187 | 0.99948 | 2.9102 | 74.73 | -0.2401 | 0.0821 | 0.3222 | 1,271.3992 | 0.171749 | -440.260415 | -440.251668 | -440.250723 | -440.294894 | 32.153 | CC1COC(O1)C1CN1 | CC1COC(C2CN2)O1 | false | CC1CCC(C2CC2)C1 | C1COC(C2CN2)O1 | 129.159 | 32.0777 | -0.2804 | 3 | 1 |
46,050 | 4.52771 | 0.99125 | 0.9026 | 4.9406 | 67.84 | -0.2653 | 0.0133 | 0.2787 | 1,267.2996 | 0.136856 | -458.983073 | -458.975245 | -458.974301 | -459.016162 | 28.867 | O=C1CC(CO1)C1CO1 | O=C1CC(C2CO2)CO1 | false | CC1CCC(C2CC2)C1 | O=C1CC(C2CO2)CO1 | 128.127 | 28.806 | -0.0517 | 3 | 0 |
46,317 | 3.07548 | 1.33967 | 1.22375 | 2.8093 | 72.77 | -0.254 | 0.0193 | 0.2734 | 1,090.0017 | 0.14919 | -439.088588 | -439.08074 | -439.079796 | -439.121712 | 29.543 | N=C1OCC11CCCO1 | N=C1OCC12CCCO2 | false | CC1CCC12CCCC2 | N=C1OCC12CCCO2 | 127.143 | 31.5957 | 0.54307 | 3 | 1 |
15,494 | 3.48533 | 2.00362 | 1.35669 | 4.9643 | 56.54 | -0.2582 | -0.0443 | 0.2139 | 831.8383 | 0.083846 | -414.705094 | -414.698111 | -414.697167 | -414.737518 | 24.097 | O=CC1N=CNC1=O | O=CC1N=CNC1=O | true | CCC1CCCC1C | O=C1CN=CN1 | 112.088 | 26.4867 | -1.288 | 3 | 1 |
125,422 | 5.48702 | 0.96025 | 0.87826 | 2.5765 | 79.57 | -0.2312 | 0.0163 | 0.2475 | 1,358.4034 | 0.149357 | -398.158129 | -398.149584 | -398.14864 | -398.193329 | 30.738 | CC1=NC(=NN1)C1CC1 | Cc1nc(C2CC2)n[nH]1 | false | CC1CCC(C2CC2)C1 | c1nc(C2CC2)n[nH]1 | 123.159 | 33.0947 | 0.99052 | 2 | 1 |
26,363 | 3.90481 | 0.93369 | 0.90201 | 1.8757 | 82.21 | -0.181 | 0.0507 | 0.2318 | 1,394.2995 | 0.170434 | -403.18375 | -403.174251 | -403.173307 | -403.21863 | 35.676 | CC(C)N1C=CC(O)=C1 | CC(C)n1ccc(O)c1 | false | CC1CCC(C(C)C)C1 | c1cc[nH]c1 | 125.171 | 36.4818 | 1.7746 | 2 | 1 |
34,256 | 4.3423 | 1.3625 | 1.24103 | 2.2361 | 72.86 | -0.2186 | 0.0107 | 0.2293 | 999.5353 | 0.112232 | -420.537095 | -420.53017 | -420.529225 | -420.568291 | 27.629 | C#CC12OC3COC1C23 | C#CC12OC3COC1C32 | false | CCC12CC3CCC1C32 | C1OC2C3OC1C23 | 122.123 | 29.667 | -0.2142 | 2 | 0 |
53,163 | 5.55335 | 0.87425 | 0.87086 | 1.6325 | 83.29 | -0.2375 | -0.0089 | 0.2286 | 1,393.9893 | 0.135226 | -384.611918 | -384.603684 | -384.60274 | -384.646523 | 30.384 | CC#CC1C2OC1C=C2 | CC#CC1C2C=CC1O2 | false | CCCC1C2CCC1C2 | C1=CC2CC1O2 | 120.151 | 34.741 | 0.9631 | 1 | 0 |
11,910 | 3.71517 | 1.73531 | 1.52911 | 1.7592 | 67.19 | -0.2472 | 0.0781 | 0.3253 | 901.5636 | 0.15365 | -384.927106 | -384.919448 | -384.918504 | -384.959345 | 28.814 | CC1CC2(CO2)CO1 | CC1CC2(CO1)CO2 | false | CC1CCC2(CC2)C1 | C1CC2(CO1)CO2 | 114.144 | 28.714 | 0.5642 | 2 | 0 |
55,604 | 2.59167 | 1.09841 | 0.82336 | 4.8362 | 70.1 | -0.2472 | -0.0275 | 0.2196 | 1,342.7696 | 0.123537 | -471.259952 | -471.250418 | -471.249474 | -471.295812 | 33.327 | NC(=O)NC(=N)CC=O | N=C(CC=O)NC(N)=O | false | CCCC(C)CC(C)C | 129.119 | 31.1268 | -0.77903 | 3 | 3 | |
55,629 | 2.71142 | 1.1318 | 0.97433 | 3.9961 | 77.56 | -0.2785 | 0.0116 | 0.29 | 1,295.4918 | 0.156076 | -419.236341 | -419.225973 | -419.225028 | -419.271554 | 37.282 | CC(=N)OC(C)(C)C#N | CC(=N)OC(C)(C)C#N | true | CCC(C)(C)CC(C)C | 126.159 | 34.1777 | 1.30235 | 3 | 1 |
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