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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
75,163 | 3.99703 | 1.00916 | 0.8571 | 1.5896 | 80.6 | -0.2374 | 0.0338 | 0.2712 | 1,391.6339 | 0.1715 | -403.165226 | -403.156409 | -403.155465 | -403.199717 | 32.48 | CC1=NCC(O1)C1CC1 | CC1=NCC(C2CC2)O1 | false | CC1CCC(C2CC2)C1 | C1=NCC(C2CC2)O1 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
38,266 | 3.19205 | 1.73969 | 1.42545 | 1.4732 | 71.44 | -0.2409 | 0.0782 | 0.3191 | 936.1829 | 0.150918 | -438.997197 | -438.990704 | -438.98976 | -439.027759 | 27.183 | C1C2NC11COCOC21 | C1OCC23CC(N2)C3O1 | false | C1CCC23CC(C2)C3C1 | C1OCC23CC(N2)C3O1 | 127.143 | 29.9637 | -0.5264 | 3 | 1 |
4,821 | 4.35549 | 1.3967 | 1.09311 | 2.0304 | 73.57 | -0.1877 | 0.0397 | 0.2274 | 1,083.5379 | 0.142838 | -363.901108 | -363.892858 | -363.891913 | -363.93405 | 30.042 | CC1=CC=C(CO)N1 | Cc1ccc(CO)[nH]1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 111.144 | 31.4525 | 0.81542 | 1 | 2 |
52,895 | 1.96532 | 1.23313 | 0.83951 | 4.7701 | 80.47 | -0.2687 | -0.0168 | 0.2519 | 1,395.8086 | 0.120794 | -400.716869 | -400.706923 | -400.705978 | -400.753127 | 33.987 | CC#CC1(OC1C)C#N | CC#CC1(C#N)OC1C | false | CCCC1(CC)CC1C | C1CO1 | 121.139 | 32.341 | 0.69078 | 2 | 0 |
31,252 | 1.91167 | 1.75429 | 0.95828 | 4.0629 | 76.35 | -0.179 | 0.045 | 0.224 | 1,216.0309 | 0.149328 | -435.28873 | -435.279678 | -435.278734 | -435.322923 | 33.007 | CNC1=C(CO)N=CN1 | CNc1[nH]cnc1CO | false | CCC1CCCC1CC | c1c[nH]cn1 | 127.147 | 34.0572 | -0.0563 | 3 | 3 |
7,948 | 3.76825 | 1.78953 | 1.25907 | 1.8839 | 60.38 | -0.2628 | -0.0159 | 0.2469 | 897.3132 | 0.108678 | -415.914166 | -415.907123 | -415.906178 | -415.945689 | 26.419 | OC1CC(=O)NC1=N | N=C1NC(=O)CC1O | false | CC1CC(C)C(C)C1 | N=C1CCC(=O)N1 | 114.104 | 26.4932 | -1.15553 | 3 | 3 |
54,608 | 2.58325 | 1.44207 | 0.94176 | 1.7951 | 78.59 | -0.2085 | -0.0261 | 0.1823 | 1,216.483 | 0.146332 | -439.125266 | -439.115583 | -439.114639 | -439.161709 | 33.506 | CC(=O)C1=C(N)COC1 | CC(=O)C1=C(N)COC1 | true | CC(C)C1CCCC1C | C1=CCOC1 | 127.143 | 32.7134 | -0.1816 | 3 | 1 |
1,083 | 4.63514 | 1.37628 | 1.36228 | 1.3077 | 69.1 | -0.2426 | 0.0502 | 0.2928 | 1,005.3115 | 0.144474 | -309.69928 | -309.689948 | -309.689004 | -309.734317 | 32.465 | CC#CC(C)(C)O | CC#CC(C)(C)O | true | CCCC(C)(C)C | 98.145 | 29.7478 | 0.7806 | 1 | 1 | |
123,028 | 5.00989 | 0.54334 | 0.5205 | 1.0608 | 84.68 | -0.251 | 0.0933 | 0.3443 | 2,211.8353 | 0.202851 | -425.406529 | -425.395537 | -425.394593 | -425.444277 | 38.239 | CCOCCC1OC1C | CCOCCC1OC1C | true | CCCCCC1CC1C | C1CO1 | 130.187 | 35.445 | 1.2003 | 2 | 0 |
36,622 | 5.48032 | 0.77374 | 0.74065 | 2.517 | 73.65 | -0.2386 | 0.0167 | 0.2552 | 1,488.831 | 0.135773 | -417.952513 | -417.944093 | -417.943149 | -417.986527 | 30.759 | N#CCNC12CC1OC2 | N#CCNC12COC1C2 | false | CCCCC12CCC1C2 | C1OC2CC12 | 124.143 | 30.7037 | -0.35912 | 3 | 1 |
11,401 | 4.48343 | 1.21681 | 1.0915 | 1.4037 | 77.13 | -0.2234 | 0.0367 | 0.2601 | 1,155.0488 | 0.17716 | -349.022113 | -349.013485 | -349.012541 | -349.05528 | 32.055 | CC1=CCC(CO)C1 | CC1=CCC(CO)C1 | true | CCC1CCC(C)C1 | C1=CCCC1 | 112.172 | 33.5668 | 1.335 | 1 | 1 |
96,152 | 2.44736 | 1.36447 | 0.96516 | 0.1852 | 92.37 | -0.2557 | 0.0846 | 0.3403 | 1,330.0508 | 0.231907 | -352.369234 | -352.360495 | -352.359551 | -352.401996 | 35.785 | CC1CCCC2CC2C1 | CC1CCCC2CC2C1 | true | CC1CCCC2CC2C1 | C1CCC2CC2CC1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
3,639 | 9.7748 | 1.98615 | 1.65074 | 3.3419 | 53.58 | -0.2604 | -0.0535 | 0.2069 | 666.3629 | 0.054277 | -338.175569 | -338.170014 | -338.16907 | -338.204838 | 20.031 | C#CC1=CON=N1 | C#Cc1conn1 | false | CCC1CCCC1 | c1conn1 | 94.073 | 22.233 | 0.0509 | 3 | 0 |
119,071 | 1.69356 | 1.3022 | 0.83922 | 2.5034 | 74.65 | -0.2515 | 0.0588 | 0.3103 | 1,414.2965 | 0.180138 | -461.327204 | -461.316474 | -461.31553 | -461.363562 | 38.684 | OCCC1(CO)CC1O | OCCC1(CO)CC1O | true | CCCC1(CC)CC1C | C1CC1 | 132.159 | 31.8454 | -0.8879 | 3 | 3 |
99,633 | 2.27781 | 1.17067 | 0.88097 | 1.3095 | 84.54 | -0.2556 | 0.0486 | 0.3042 | 1,397.8665 | 0.18 | -387.042285 | -387.032055 | -387.031111 | -387.077698 | 38.038 | CCC(C#C)C1CC1O | C#CC(CC)C1CC1O | false | CCC(CC)C1CC1C | C1CC1 | 124.183 | 36.7278 | 1.0266 | 1 | 1 |
75,389 | 2.04041 | 1.75177 | 1.03393 | 3.3777 | 84.23 | -0.2265 | -0.0475 | 0.179 | 1,179.0859 | 0.159476 | -385.926625 | -385.918087 | -385.917143 | -385.95992 | 32.444 | CC1=CCC=CC(=O)C1 | CC1=CCC=CC(=O)C1 | true | CC1CCCCC(C)C1 | O=C1C=CCC=CC1 | 122.167 | 37.138 | 1.8518 | 1 | 0 |
100,581 | 3.24894 | 0.78314 | 0.7091 | 1.1083 | 77.36 | -0.2564 | -0.0216 | 0.2348 | 1,627.1283 | 0.15835 | -456.379769 | -456.369425 | -456.368481 | -456.416436 | 36.121 | CC(CO)C(=O)NC=N | CC(CO)C(=O)NC=N | true | CCCC(C)C(C)CC | 130.147 | 33.1762 | -0.66193 | 3 | 3 | |
98,667 | 4.36011 | 0.86621 | 0.76008 | 3.7615 | 81.97 | -0.2291 | 0.061 | 0.2901 | 1,560.7573 | 0.182349 | -420.434479 | -420.424268 | -420.423324 | -420.470664 | 35.777 | CNC(=O)N1CC(C)C1 | CNC(=O)N1CC(C)C1 | true | CCC(C)C1CC(C)C1 | C1CNC1 | 128.175 | 35.1927 | 0.2775 | 1 | 1 |
89,774 | 1.98607 | 1.7185 | 1.02608 | 2.4056 | 79.68 | -0.2253 | 0.0293 | 0.2546 | 1,185.0797 | 0.144993 | -401.856115 | -401.847184 | -401.84624 | -401.889728 | 33.352 | CN1CC2(CO2)C1C#C | C#CC1N(C)CC12CO2 | false | CCC1C(C)CC12CC2 | C1NCC12CO2 | 123.155 | 33.934 | -0.2974 | 2 | 0 |
43,521 | 2.44502 | 1.49284 | 1.08684 | 2.1578 | 68.91 | -0.2798 | -0.0202 | 0.2596 | 1,086.3732 | 0.100342 | -436.702956 | -436.695063 | -436.694119 | -436.736183 | 29.038 | N=C1OC(=O)CC1C#C | C#CC1CC(=O)OC1=N | false | CCC1CC(C)CC1C | N=C1CCC(=O)O1 | 123.111 | 30.7587 | 0.15997 | 3 | 1 |
124,073 | 4.99468 | 0.95145 | 0.90457 | 1.7368 | 69.66 | -0.2574 | -0.0209 | 0.2364 | 1,267.0828 | 0.125711 | -437.848126 | -437.840653 | -437.839709 | -437.882008 | 26.731 | O1CC(C1)C1=CON=C1 | c1nocc1C1COC1 | false | C1CCC(C2CCC2)C1 | c1nocc1C1COC1 | 125.127 | 30.063 | 0.7884 | 3 | 0 |
23,895 | 5.68654 | 0.88882 | 0.88881 | 1.7366 | 49.25 | -0.3307 | -0.0819 | 0.2488 | 1,172.2076 | 0.033003 | -506.597032 | -506.590006 | -506.589062 | -506.629335 | 23.497 | FC(F)(F)C#CC#N | N#CC#CC(F)(F)F | false | CCCCC(C)(C)C | 119.045 | 19.444 | 1.07568 | 1 | 0 | |
61,322 | 6.96136 | 0.58717 | 0.55359 | 1.9487 | 91.07 | -0.2436 | -0.0162 | 0.2274 | 1,883.922 | 0.108355 | -383.392711 | -383.382776 | -383.381831 | -383.428114 | 35.485 | OC(CC#CC#C)C#C | C#CC#CCC(O)C#C | false | CCCCCC(C)CC | 118.135 | 36.0658 | 0.0072 | 1 | 1 | |
61,979 | 2.70275 | 1.03014 | 0.85361 | 2.8395 | 65.7 | -0.2883 | -0.0037 | 0.2846 | 1,355.4487 | 0.12155 | -475.061837 | -475.051865 | -475.05092 | -475.098247 | 33.684 | CC(=O)OCC(O)C#N | CC(=O)OCC(O)C#N | true | CCC(C)CCC(C)C | 129.115 | 28.2528 | -0.56602 | 4 | 1 | |
82,896 | 2.51127 | 1.99346 | 1.47585 | 2.9808 | 66.49 | -0.2371 | 0.0643 | 0.3014 | 912.9955 | 0.136502 | -458.908767 | -458.901466 | -458.900521 | -458.940036 | 29.599 | OC1C2CC3OC2C13O | OC1C2CC3OC2C31O | false | CC1C2CC3CC2C31C | C1C2CC3C1OC23 | 128.127 | 27.7246 | -1.1207 | 3 | 2 |
125,461 | 6.86764 | 0.86111 | 0.77826 | 6.6284 | 66.09 | -0.2624 | -0.0124 | 0.2499 | 1,386.8882 | 0.101142 | -470.056637 | -470.04833 | -470.047386 | -470.09108 | 28.208 | CC1=NC(OC=O)=NN1 | Cc1nc(OC=O)n[nH]1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 127.103 | 27.8117 | -0.35168 | 4 | 1 |
101,044 | 2.87613 | 1.07644 | 0.86325 | 1.4091 | 66.94 | -0.2617 | 0.0574 | 0.3191 | 1,333.8659 | 0.158063 | -497.26256 | -497.253152 | -497.252208 | -497.296779 | 35.312 | OCC(O)C1(CO)CO1 | OCC(O)C1(CO)CO1 | true | CCC(C)C1(CC)CC1 | C1CO1 | 134.131 | 28.8614 | -1.8991 | 4 | 3 |
92,805 | 2.9132 | 1.70395 | 1.36101 | 0.8796 | 81.46 | -0.2204 | 0.0219 | 0.2423 | 996.3143 | 0.160668 | -385.838707 | -385.831305 | -385.830361 | -385.870154 | 30.363 | OC1CC=C2C3CC3C12 | OC1CC=C2C3CC3C21 | false | CC1CCC2C3CC3C12 | C1=C2C(CC1)C1CC21 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
20,496 | 9.19412 | 1.01572 | 0.91993 | 3.5934 | 75.18 | -0.2383 | -0.0377 | 0.2006 | 1,207.1137 | 0.09532 | -361.438662 | -361.431204 | -361.430259 | -361.473714 | 25.364 | CC#CC1=CC=NO1 | CC#Cc1ccno1 | false | CCCC1CCCC1 | c1cnoc1 | 107.112 | 29.055 | 1.046 | 2 | 0 |
63,787 | 3.41768 | 1.28364 | 1.22636 | 4.1157 | 77.49 | -0.2327 | 0.0207 | 0.2533 | 1,110.2704 | 0.15857 | -419.183046 | -419.174467 | -419.173523 | -419.215819 | 33.351 | CC1(C)OC2C1NC2=N | CC1(C)OC2C(=N)NC21 | false | CC1CC2C1CC2(C)C | N=C1NC2COC12 | 126.159 | 33.6024 | 0.11287 | 2 | 2 |
19,110 | 4.6899 | 2.24915 | 2.20063 | 1.6878 | 65.93 | -0.2212 | 0.068 | 0.2891 | 697.4452 | 0.13245 | -342.67803 | -342.672258 | -342.671314 | -342.707562 | 23.649 | CN1C2C3C4C1C2N34 | CN1C2C3C1C1C2N31 | false | CC1C2C3C1C1C2C31 | N1C2C3C1C1C2N31 | 108.144 | 28.542 | -0.8824 | 2 | 0 |
104,139 | 3.57443 | 1.069 | 1.02996 | 4.5669 | 71.37 | -0.2652 | 0.0128 | 0.2781 | 1,236.1771 | 0.157929 | -460.201603 | -460.192495 | -460.191551 | -460.235572 | 33.558 | COC1(C)COC(=O)C1 | COC1(C)COC(=O)C1 | true | CCC1(C)CCC(C)C1 | O=C1CCCO1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
23,961 | 2.03 | 1.90977 | 0.98402 | 5.9682 | 72.24 | -0.277 | -0.088 | 0.189 | 1,067.8721 | 0.06745 | -414.458193 | -414.451162 | -414.450218 | -414.490163 | 25.152 | N#CC1=C(C=CO1)C#N | N#Cc1ccoc1C#N | false | CCC1CCCC1CC | c1ccoc1 | 118.095 | 28.138 | 1.02296 | 3 | 0 |
50,227 | 4.19361 | 1.10543 | 1.03998 | 1.3485 | 75.99 | -0.2309 | -0.0273 | 0.2036 | 1,171.2686 | 0.148046 | -401.878401 | -401.870929 | -401.869985 | -401.910764 | 29.078 | O=CC1CC2C1C1CN21 | O=CC1CC2C1C1CN21 | true | CCC1CC2C3CC3C12 | C1CC2C1C1CN21 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
6,217 | 3.16301 | 1.61104 | 1.46938 | 1.4118 | 77.16 | -0.2573 | 0.0748 | 0.3321 | 1,004.6047 | 0.200348 | -350.227642 | -350.218829 | -350.217885 | -350.260305 | 34.456 | CC1(C)CCC(O)C1 | CC1(C)CCC(O)C1 | true | CC1CCC(C)(C)C1 | C1CCCC1 | 114.188 | 33.6388 | 1.5574 | 1 | 1 |
93,280 | 2.18328 | 1.6638 | 1.21879 | 2.5585 | 82.09 | -0.2141 | -0.0155 | 0.1987 | 1,139.4065 | 0.192648 | -404.377416 | -404.36766 | -404.366716 | -404.411386 | 37.073 | CN1CCC(=O)C1(C)C | CN1CCC(=O)C1(C)C | true | CC1CCC(C)C1(C)C | O=C1CCNC1 | 127.187 | 36.333 | 0.6696 | 2 | 0 |
2,609 | 11.62655 | 1.02026 | 0.94337 | 4.7149 | 65.34 | -0.2855 | -0.0468 | 0.2386 | 1,103.4835 | 0.065299 | -284.987905 | -284.980849 | -284.979905 | -285.019267 | 24.045 | C#CCC#CC#N | C#CCC#CC#N | true | CCCCCCC | 89.097 | 26.839 | 0.53668 | 1 | 0 | |
76,944 | 2.28182 | 1.20249 | 0.97351 | 3.0791 | 73.53 | -0.2507 | -0.0564 | 0.1943 | 1,251.6989 | 0.132411 | -458.970501 | -458.960999 | -458.960055 | -459.00511 | 33.9 | CC1C(C=O)C1(O)C=O | CC1C(C=O)C1(O)C=O | true | CCC1C(C)C1(C)CC | C1CC1 | 128.127 | 29.7318 | -0.6188 | 3 | 1 |
131,555 | 2.13594 | 1.77325 | 1.06414 | 3.2742 | 66.66 | -0.254 | -0.0784 | 0.1756 | 1,051.0199 | 0.08906 | -489.889633 | -489.881773 | -489.880829 | -489.922702 | 27.853 | OC1COC2=C1N=NO2 | OC1COc2onnc21 | false | CC1CCC2CCCC12 | C1Cc2nnoc2O1 | 128.087 | 24.7528 | -0.5046 | 5 | 1 |
86,355 | 2.54468 | 1.19337 | 0.9099 | 3.0808 | 79.15 | -0.2556 | 0.0324 | 0.288 | 1,314.1163 | 0.169784 | -403.157218 | -403.147591 | -403.146646 | -403.192203 | 34.907 | CC1OC(C)C1CC#N | CC1OC(C)C1CC#N | true | CCCC1C(C)CC1C | C1COC1 | 125.171 | 33.729 | 1.32348 | 2 | 0 |
112,410 | 2.40464 | 1.18533 | 0.89856 | 3.9365 | 78.26 | -0.2326 | -0.0104 | 0.2222 | 1,338.959 | 0.181798 | -424.259092 | -424.249622 | -424.248678 | -424.293531 | 35.492 | CC1CC(=O)CC1CO | CC1CC(=O)CC1CO | true | CCC1CC(C)CC1C | O=C1CCCC1 | 128.171 | 33.9808 | 0.5939 | 2 | 1 |
59,918 | 2.75906 | 0.93286 | 0.71947 | 3.1985 | 77.26 | -0.2485 | -0.0115 | 0.237 | 1,561.09 | 0.158549 | -456.388161 | -456.378262 | -456.377318 | -456.423456 | 35.631 | CC(O)CC(=O)NC=N | CC(O)CC(=O)NC=N | true | CCCC(C)CC(C)C | 130.147 | 33.2242 | -0.51943 | 3 | 3 | |
10,358 | 1.85411 | 1.59945 | 1.1032 | 1.3254 | 81.38 | -0.2607 | 0.0777 | 0.3384 | 1,258.7832 | 0.221445 | -351.411389 | -351.400608 | -351.399664 | -351.44693 | 39.109 | CCC(CO)C(C)C | CCC(CO)C(C)C | true | CCC(CC)C(C)C | 116.204 | 35.7048 | 1.6609 | 1 | 1 | |
95,140 | 2.53888 | 1.56526 | 1.32533 | 3.3446 | 79.12 | -0.2072 | -0.0112 | 0.196 | 1,067.4895 | 0.172744 | -403.141048 | -403.133118 | -403.132174 | -403.17324 | 31.315 | CN1CCC2CC1C2=O | CN1CCC2CC1C2=O | true | CC1CCC2CC1C2C | O=C1C2CCNC1C2 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
35,169 | 3.66258 | 1.22866 | 1.09256 | 1.818 | 83.78 | -0.2393 | 0.0349 | 0.2742 | 1,148.3067 | 0.147784 | -364.690913 | -364.683232 | -364.682288 | -364.723008 | 30.809 | C#CC1NC11C2CC1C2 | C#CC1NC12C1CC2C1 | false | CCC1CC12C1CC2C1 | C1C2CC1C21CN1 | 119.167 | 34.7017 | 0.37 | 1 | 1 |
114,218 | 4.46594 | 0.89608 | 0.82171 | 0.1698 | 93.7 | -0.2181 | 0.0267 | 0.2448 | 1,514.788 | 0.206366 | -351.162433 | -351.153336 | -351.152392 | -351.196526 | 35.418 | CCC1CC2(CC2)C=C1 | CCC1C=CC2(CC2)C1 | false | CCC1CCC2(CC2)C1 | C1=CC2(CC1)CC2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
70,734 | 2.39962 | 1.58051 | 1.17511 | 1.2037 | 85.48 | -0.2343 | 0.0838 | 0.318 | 1,167.2926 | 0.207425 | -388.292869 | -388.284318 | -388.283374 | -388.32534 | 34.714 | CC12CC1CCCCO2 | CC12CC1CCCCO2 | true | CC12CCCCCC1C2 | C1CCC2CC2OC1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
63,737 | 2.79303 | 1.30267 | 1.16997 | 2.0619 | 70.16 | -0.2359 | -0.0473 | 0.1885 | 1,120.9109 | 0.13265 | -458.940361 | -458.931301 | -458.930357 | -458.974343 | 33.26 | CC1(O)CC2(CO2)C1=O | CC1(O)CC2(CO2)C1=O | true | CC1C(C)(C)CC12CC2 | O=C1CCC12CO2 | 128.127 | 28.9308 | -0.5208 | 3 | 1 |
7,289 | 3.05305 | 1.52919 | 1.09831 | 2.4741 | 66.84 | -0.2647 | -0.03 | 0.2347 | 1,053.6931 | 0.126877 | -383.72723 | -383.71817 | -383.717226 | -383.761402 | 32.268 | CC(=O)C(O)CC#C | C#CCC(O)C(C)=O | false | CCCC(C)C(C)C | 112.128 | 30.1378 | -0.0404 | 2 | 1 | |
59,992 | 3.16094 | 0.76458 | 0.73727 | 1.6639 | 85.94 | -0.245 | 0.0687 | 0.3136 | 1,708.777 | 0.215757 | -405.525819 | -405.514884 | -405.513939 | -405.562674 | 39.923 | CC(C)CC(O)C1CN1 | CC(C)CC(O)C1CN1 | true | CC(C)CC(C)C1CC1 | C1CN1 | 129.203 | 37.2525 | 0.3652 | 2 | 2 |
53,205 | 2.58091 | 1.07354 | 0.87687 | 0.2424 | 92.53 | -0.235 | 0.0225 | 0.2575 | 1,438.4541 | 0.181855 | -349.949125 | -349.939256 | -349.938311 | -349.985791 | 35.594 | CC#CC1C=CCC1C | CC#CC1C=CCC1C | true | CCCC1CCCC1C | C1=CCCC1 | 120.195 | 39.861 | 2.2219 | 0 | 0 |
113,571 | 4.04583 | 0.9297 | 0.85646 | 1.4391 | 86.13 | -0.2188 | 0.028 | 0.2469 | 1,413.9893 | 0.182955 | -387.083023 | -387.074036 | -387.073092 | -387.117127 | 34.054 | OCC1CC11CCC=C1 | OCC1CC12C=CCC2 | false | CCC1CC12CCCC2 | C1=CC2(CC1)CC2 | 124.183 | 35.9998 | 1.335 | 1 | 1 |
53,182 | 3.23257 | 1.15188 | 1.05149 | 1.996 | 81.33 | -0.2296 | -0.003 | 0.2267 | 1,217.0424 | 0.136334 | -380.826959 | -380.81854 | -380.817596 | -380.86137 | 30.24 | CC#CC1C2CN=CN12 | CC#CC1C2CN=CN12 | true | CCCC1C2CCCC12 | C1=NCC2CN12 | 120.155 | 36.224 | 0.1044 | 2 | 0 |
2,485 | 4.97197 | 2.70748 | 2.50032 | 2.0761 | 55.65 | -0.2442 | 0.0826 | 0.3268 | 603.0496 | 0.1273 | -345.629039 | -345.623516 | -345.622572 | -345.658078 | 22.389 | OC1CC2CC1O2 | OC1CC2CC1O2 | true | CC1CC2CC1C2 | C1CC2CC1O2 | 100.117 | 23.9018 | -0.0915 | 2 | 1 |
69,835 | 3.23144 | 1.5276 | 1.2634 | 1.9014 | 78.07 | -0.2295 | 0.0847 | 0.3142 | 1,057.9668 | 0.172772 | -403.115389 | -403.107659 | -403.106715 | -403.14705 | 31.468 | CC12COC3CC3C1N2 | CC12COC3CC3C1N2 | true | CC12CCC3CC3C1C2 | C1OC2CC2C2NC12 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
131,080 | 4.75109 | 0.86529 | 0.79012 | 2.248 | 64.09 | -0.2701 | -0.015 | 0.2551 | 1,362.7136 | 0.101739 | -470.017076 | -470.009164 | -470.00822 | -470.05206 | 26.986 | O=COCC1=CNN=N1 | O=COCc1c[nH]nn1 | false | CCCCC1CCCC1 | c1c[nH]nn1 | 127.103 | 27.2357 | -0.5223 | 4 | 1 |
48,137 | 3.07775 | 1.2066 | 0.98658 | 1.9546 | 69.04 | -0.2408 | -0.097 | 0.1438 | 1,201.2784 | 0.135085 | -458.981263 | -458.972586 | -458.971641 | -459.01616 | 30.298 | O=CC(=O)C1CCCO1 | O=CC(=O)C1CCCO1 | true | CCC(C)C1CCCC1 | C1CCOC1 | 128.127 | 30.045 | -0.0666 | 3 | 0 |
57,242 | 2.7829 | 1.25047 | 1.0634 | 3.3793 | 70.62 | -0.3145 | -0.1074 | 0.2071 | 1,138.1297 | 0.109587 | -416.839425 | -416.829737 | -416.828793 | -416.874265 | 33.575 | CC(C)(C#N)C(=O)C#N | CC(C)(C#N)C(=O)C#N | true | CCC(C)C(C)(C)CC | 122.127 | 30.014 | 0.62886 | 3 | 0 | |
102,294 | 2.31802 | 0.98712 | 0.8168 | 3.672 | 80.16 | -0.235 | 0.028 | 0.263 | 1,503.2086 | 0.180838 | -420.408116 | -420.397403 | -420.396459 | -420.444405 | 38.542 | CC(C)NC(CO)C#N | CC(C)NC(C#N)CO | false | CCC(CC)CC(C)C | 128.175 | 34.7585 | -0.13112 | 3 | 2 | |
20,774 | 3.58259 | 1.96413 | 1.27867 | 3.8855 | 64.1 | -0.2756 | -0.0597 | 0.2159 | 875.5364 | 0.082493 | -377.456628 | -377.449496 | -377.448552 | -377.488238 | 25.477 | CC1=NON=C1C#C | C#Cc1nonc1C | false | CCC1CCCC1C | c1cnon1 | 108.1 | 26.97 | 0.35932 | 3 | 0 |
23,917 | 3.35902 | 1.60869 | 1.42809 | 2.956 | 50.86 | -0.2694 | 0.0601 | 0.3295 | 887.4216 | 0.103556 | -510.207599 | -510.199893 | -510.198949 | -510.240359 | 27.615 | CC1NC1C(F)(F)F | CC1NC1C(F)(F)F | true | CC1CC1C(C)(C)C | C1CN1 | 125.093 | 22.4407 | 0.909 | 1 | 1 |
95,163 | 2.70682 | 1.39801 | 1.07999 | 1.0706 | 78.48 | -0.2405 | 0.0828 | 0.3233 | 1,186.7227 | 0.182878 | -424.222392 | -424.213761 | -424.212817 | -424.255209 | 34.328 | CC1CC2(O)CC2CO1 | CC1CC2(O)CC2CO1 | true | CC1CCC2CC2(C)C1 | C1CC2CC2CO1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
49,016 | 2.66374 | 1.67905 | 1.30315 | 1.9871 | 75.98 | -0.2326 | -0.0251 | 0.2076 | 1,009.3948 | 0.148152 | -401.887775 | -401.880259 | -401.879315 | -401.919767 | 29.554 | O=CC12CCC1C1NC21 | O=CC12CCC1C1NC12 | false | CCC12CCC1C1CC12 | C1CC2C1C1NC21 | 123.155 | 31.9327 | -0.0643 | 2 | 1 |
68,945 | 2.4749 | 1.68748 | 1.35928 | 2.7588 | 77.05 | -0.2424 | -0.0324 | 0.21 | 1,012.2433 | 0.146545 | -401.90008 | -401.891888 | -401.890944 | -401.93261 | 31.306 | CC12CC1(C=O)N1CC21 | CC12CC1(C=O)N1CC12 | false | CCC12CC1(C)C1CC12 | C1C2C1N1CC21 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
111,419 | 2.21565 | 1.44196 | 1.0132 | 2.2606 | 74.77 | -0.2403 | 0.0601 | 0.3004 | 1,224.1678 | 0.170306 | -440.213309 | -440.204059 | -440.203115 | -440.247682 | 33.875 | COC1C2CN2C1CO | COC1C(CO)N2CC12 | false | CCC1C(CC)C2CC12 | C1CN2CC12 | 129.159 | 32.1648 | -0.9399 | 3 | 1 |
14,558 | 3.10782 | 1.9531 | 1.54457 | 1.1003 | 74.77 | -0.2374 | 0.0878 | 0.3252 | 928.8567 | 0.176363 | -348.967256 | -348.958943 | -348.957998 | -348.999465 | 31.67 | COC1(C)C2CCC12 | COC1(C)C2CCC21 | false | CCC1(C)C2CCC21 | C1CC2CC12 | 112.172 | 31.628 | 1.4313 | 1 | 0 |
65,421 | 4.08746 | 0.84097 | 0.78784 | 3.3113 | 75.23 | -0.2875 | 0.0084 | 0.2959 | 1,415.5283 | 0.124538 | -396.939294 | -396.930297 | -396.929352 | -396.973585 | 32.475 | NC1(CC1CC#N)C#N | N#CCC1CC1(N)C#N | false | CCCC1CC1(C)CC | C1CC1 | 121.143 | 30.8684 | 0.14106 | 3 | 1 |
12,480 | 3.47577 | 2.16734 | 1.59401 | 4.1636 | 58.67 | -0.2567 | 0.0361 | 0.2929 | 804.4485 | 0.120592 | -436.930975 | -436.924097 | -436.923153 | -436.962476 | 25.333 | N=C1OCCOCO1 | N=C1OCCOCO1 | true | CC1CCCCCC1 | N=C1OCCOCO1 | 117.104 | 25.5827 | -0.05793 | 4 | 1 |
77,830 | 2.54737 | 1.52277 | 1.3491 | 3.9925 | 72.38 | -0.2468 | -0.002 | 0.2448 | 1,045.705 | 0.14734 | -439.101815 | -439.093404 | -439.09246 | -439.134498 | 31.68 | CN1C2C(=O)OCC12C | CN1C2C(=O)OCC21C | false | CC1CCC2(C)C(C)C12 | O=C1OCC2NC12 | 127.143 | 30.915 | -0.3841 | 3 | 0 |
6,753 | 7.78183 | 0.69169 | 0.64037 | 4.939 | 69.84 | -0.2562 | -0.0197 | 0.2365 | 1,684.102 | 0.116136 | -399.782423 | -399.772686 | -399.771742 | -399.819004 | 31.487 | COCC#CC(N)=O | COCC#CC(N)=O | true | CCCCCC(C)C | 113.116 | 28.8464 | -0.8785 | 2 | 1 | |
63,008 | 2.41643 | 1.73937 | 1.50576 | 1.6831 | 77.17 | -0.2328 | 0.072 | 0.3048 | 996.8135 | 0.171714 | -403.114604 | -403.106597 | -403.105653 | -403.146363 | 33.023 | CC1(O)C2CC2C2NC12 | CC1(O)C2CC2C2NC21 | false | CC1(C)C2CC2C2CC21 | C1C2CC2C2NC12 | 125.171 | 32.9325 | -0.2725 | 2 | 2 |
54,707 | 3.70809 | 1.43139 | 1.25292 | 6.5838 | 67.17 | -0.2389 | 0.0178 | 0.2567 | 990.0015 | 0.126695 | -437.848402 | -437.841785 | -437.840841 | -437.879686 | 26.363 | [O-]C(=O)C1C2C3[NH2+]C1C23 | O=C([O-])C1C2[NH2+]C3C2C31 | false | CC(C)C1C2CC3C2C31 | C1C2[NH2+]C3C1C23 | 125.127 | 24.9784 | -3.0737 | 2 | 1 |
123,924 | 3.49094 | 1.57194 | 1.1248 | 3.0654 | 73.55 | -0.206 | 0.0405 | 0.2465 | 1,044.6523 | 0.140658 | -418.037736 | -418.030844 | -418.0299 | -418.06895 | 27.402 | C1COC2=C(C1)C=NN2 | c1n[nH]c2c1CCCO2 | false | C1CCC2CCCC2C1 | c1n[nH]c2c1CCCO2 | 124.143 | 32.4037 | 0.7347 | 2 | 1 |
79,618 | 2.25758 | 1.87001 | 1.45878 | 2.3991 | 71.59 | -0.2353 | -0.021 | 0.2142 | 959.2509 | 0.137113 | -421.811093 | -421.803768 | -421.802824 | -421.842764 | 29.335 | OC1C2C3CC3C(=O)C12 | O=C1C2CC2C2C(O)C12 | false | CC1C2CC2C2C(C)C12 | O=C1C2CC2C2CC12 | 124.139 | 29.5908 | -0.1879 | 2 | 1 |
91,606 | 2.32629 | 2.03456 | 1.5068 | 3.8132 | 66.61 | -0.2675 | 0.0061 | 0.2737 | 927.762 | 0.137887 | -459.016216 | -459.009141 | -459.008197 | -459.047634 | 28.018 | CC1OC2CC1C(=O)O2 | CC1OC2CC1C(=O)O2 | true | CC1CC2CC(C)C1C2 | O=C1OC2CC1CO2 | 128.127 | 28.534 | 0.2943 | 3 | 0 |
87,058 | 2.23096 | 1.48972 | 1.14609 | 2.434 | 82.43 | -0.2312 | 0.029 | 0.2602 | 1,156.866 | 0.157983 | -381.975199 | -381.965991 | -381.965046 | -382.008958 | 34.634 | CN1CC1(C#C)C1CN1 | C#CC1(C2CN2)CN1C | false | CCC1(C2CC2)CC1C | C1NC1C1CN1 | 122.171 | 35.9847 | -0.7244 | 2 | 1 |
68,946 | 2.32604 | 1.68516 | 1.3209 | 3.3366 | 76.92 | -0.2468 | -0.0267 | 0.2201 | 1,036.3979 | 0.147104 | -401.906544 | -401.89838 | -401.897435 | -401.939161 | 31.267 | CC12NC1(C=O)C1CC21 | CC12NC1(C=O)C1CC12 | false | CCC12CC1(C)C1CC12 | C1C2C1C1NC21 | 123.155 | 31.9327 | -0.0643 | 2 | 1 |
115,218 | 4.03941 | 1.01612 | 0.85055 | 2.1556 | 72.33 | -0.2377 | -0.0316 | 0.2061 | 1,360.1268 | 0.158092 | -460.182252 | -460.173296 | -460.172352 | -460.216453 | 32.734 | CCC1OCC(=O)CO1 | CCC1OCC(=O)CO1 | true | CCC1CCC(C)CC1 | O=C1COCOC1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
120,239 | 3.15782 | 1.10461 | 0.92695 | 3.036 | 72.79 | -0.2353 | -0.019 | 0.2162 | 1,306.1143 | 0.146283 | -439.052503 | -439.043658 | -439.042713 | -439.086962 | 31.753 | CCOC1C2CN2C1=O | CCOC1C(=O)N2CC12 | false | CCCC1C(C)C2CC12 | O=C1CC2CN12 | 127.143 | 30.915 | -0.3841 | 2 | 0 |
61,034 | 2.80423 | 1.17072 | 0.86348 | 3.3705 | 73.36 | -0.2495 | -0.0245 | 0.225 | 1,301.5699 | 0.146089 | -439.093488 | -439.084291 | -439.083347 | -439.128256 | 32.579 | CC(C=O)C1COC1=N | CC(C=O)C1COC1=N | true | CCC(C)C1CCC1C | N=C1CCO1 | 127.143 | 32.3967 | 0.44507 | 3 | 1 |
104,822 | 1.86277 | 1.50386 | 1.28656 | 1.7527 | 75.44 | -0.267 | 0.0231 | 0.2901 | 1,154.7022 | 0.170309 | -440.284165 | -440.27453 | -440.273586 | -440.318734 | 35.233 | CCC1(CO)COC1=N | CCC1(CO)COC1=N | true | CCC1(CC)CCC1C | N=C1CCO1 | 129.159 | 33.4885 | 0.38257 | 3 | 2 |
40,681 | 3.65174 | 0.97313 | 0.89502 | 1.7149 | 84.08 | -0.2519 | 0.0808 | 0.3328 | 1,390.8699 | 0.182332 | -387.040457 | -387.031742 | -387.030798 | -387.074712 | 32.923 | C1OC1C1CC11CCC1 | C1CC2(C1)CC2C1CO1 | false | C1CC2(C1)CC2C1CC1 | C1CC2(C1)CC2C1CO1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
7,186 | 4.12058 | 1.04042 | 0.92736 | 4.1258 | 70.36 | -0.2452 | 0.0367 | 0.2819 | 1,292.6523 | 0.163874 | -402.219904 | -402.210212 | -402.209268 | -402.255435 | 33.195 | COCC(C)NC=O | COCC(C)NC=O | true | CCCC(C)CCC | 117.148 | 30.5377 | -0.2327 | 2 | 1 | |
12,186 | 3.50492 | 1.53383 | 1.27078 | 5.4165 | 63.64 | -0.2711 | -0.0518 | 0.2194 | 962.4572 | 0.106302 | -378.723954 | -378.716157 | -378.715213 | -378.756559 | 27.56 | CC1NC(C#N)C1=O | CC1NC(C#N)C1=O | true | CCC1CC(C)C1C | O=C1CNC1 | 110.116 | 27.0057 | -0.56062 | 3 | 1 |
119,794 | 5.02448 | 0.90309 | 0.82731 | 0.8594 | 81.31 | -0.2281 | 0.0311 | 0.2592 | 1,458.4243 | 0.171766 | -403.159344 | -403.150846 | -403.149901 | -403.192902 | 32.251 | CCOC1=NC2CC2C1 | CCOC1=NC2CC2C1 | true | CCCC1CC2CC2C1 | C1=NC2CC2C1 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
129,181 | 3.34997 | 1.68274 | 1.12944 | 7.4029 | 71.02 | -0.2357 | -0.0141 | 0.2216 | 988.2728 | 0.104998 | -429.04266 | -429.035979 | -429.035035 | -429.073677 | 25.821 | N=C1NCC2=C1N=NN2 | N=C1NCc2[nH]nnc21 | false | CC1CCC2CCCC12 | N=C1NCc2[nH]nnc21 | 123.119 | 30.0511 | -0.76673 | 3 | 3 |
64,239 | 2.61507 | 1.09116 | 1.01362 | 2.7535 | 76.7 | -0.251 | 0.0212 | 0.2721 | 1,292.9349 | 0.169152 | -440.302432 | -440.292605 | -440.291661 | -440.338114 | 35.486 | CC1(C)OCC1NC=O | CC1(C)OCC1NC=O | true | CCCC1CCC1(C)C | C1COC1 | 129.159 | 33.0187 | -0.0902 | 2 | 1 |
53,838 | 3.94158 | 0.95815 | 0.81282 | 3.1241 | 70.78 | -0.247 | -0.0286 | 0.2184 | 1,393.6743 | 0.135088 | -455.161482 | -455.152319 | -455.151375 | -455.196507 | 33.147 | NC(=O)C(=N)OC1CC1 | N=C(OC1CC1)C(N)=O | false | CC(C)C(C)CC1CC1 | C1CC1 | 128.131 | 31.0281 | -0.37203 | 3 | 2 |
106,430 | 2.58619 | 1.30246 | 1.03801 | 4.146 | 84.05 | -0.2966 | 0.0259 | 0.3225 | 1,227.8471 | 0.171691 | -365.989904 | -365.981354 | -365.980409 | -366.023274 | 32.686 | CCC12CC(C1)C2C#N | CCC12CC(C1)C2C#N | true | CCC1C2CC1(CC)C2 | C1C2CC1C2 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
48,775 | 2.86492 | 1.51512 | 1.25287 | 3.5164 | 76.09 | -0.2307 | -0.0226 | 0.2081 | 1,042.3601 | 0.148863 | -401.921828 | -401.914445 | -401.913501 | -401.953596 | 29.283 | O=CC12CC1CN1CC21 | O=CC12CC1CN1CC12 | false | CCC12CC1CC1CC12 | C1C2CN3CC3C12 | 123.155 | 31.965 | -0.1106 | 2 | 0 |
32,058 | 3.77351 | 1.15688 | 0.89415 | 5.1656 | 67.76 | -0.2598 | -0.0766 | 0.1832 | 1,202.9519 | 0.100907 | -473.869796 | -473.861975 | -473.861031 | -473.902809 | 28.221 | OCC1=CC=NC(=O)O1 | O=c1nccc(CO)o1 | false | CCC1CCCC(C)C1 | O=c1nccco1 | 127.099 | 28.6958 | -0.4729 | 4 | 1 |
112,941 | 4.41882 | 0.82108 | 0.75612 | 5.5844 | 75.66 | -0.2449 | 0.0187 | 0.2636 | 1,538.7604 | 0.171448 | -440.310292 | -440.301134 | -440.30019 | -440.345043 | 33.548 | CCC1CC([NH2+]1)C([O-])=O | CCC1CC(C(=O)[O-])[NH2+]1 | false | CCC1CC(C(C)C)C1 | C1C[NH2+]C1 | 129.159 | 29.4164 | -2.1494 | 2 | 1 |
9,141 | 3.80811 | 0.86477 | 0.7412 | 2.833 | 78.95 | -0.2421 | -0.0254 | 0.2168 | 1,552.4201 | 0.150587 | -347.796123 | -347.786131 | -347.785186 | -347.834325 | 33.493 | CCC#CC(C)C=O | CCC#CC(C)C=O | true | CCCCC(C)CC | 110.156 | 33.295 | 1.2348 | 1 | 0 | |
22,288 | 3.91469 | 1.01267 | 0.98996 | 1.1214 | 81.47 | -0.2259 | 0.0019 | 0.2278 | 1,284.498 | 0.157302 | -419.122904 | -419.113808 | -419.112863 | -419.15627 | 34.731 | CC1(C)C2N1CC2=NO | CC1(C)C2C(=NO)CN21 | false | CCC1CC2C1C2(C)C | N=C1CN2CC12 | 126.159 | 33.7945 | 0.293 | 3 | 1 |
121,620 | 3.27104 | 0.79889 | 0.71239 | 1.9794 | 69.15 | -0.2714 | -0.0032 | 0.2682 | 1,613.5071 | 0.156465 | -497.328767 | -497.318295 | -497.317351 | -497.365667 | 36.489 | CC(O)C(=O)OCCO | CC(O)C(=O)OCCO | true | CCCCC(C)C(C)C | 134.131 | 29.7256 | -1.0973 | 4 | 2 | |
81,967 | 2.36501 | 1.62755 | 1.21201 | 2.2637 | 80.29 | -0.2345 | 0.0687 | 0.3032 | 1,122.8575 | 0.195721 | -404.337296 | -404.328431 | -404.327487 | -404.370342 | 35.233 | CC1C2NC2C(O)C1C | CC1C(C)C2NC2C1O | false | CC1C(C)C2CC2C1C | C1CC2NC2C1 | 127.187 | 35.0465 | -0.0265 | 2 | 2 |
63,997 | 3.60853 | 1.00017 | 0.9412 | 5.166 | 80.43 | -0.2617 | -0.0412 | 0.2204 | 1,289.2933 | 0.147167 | -401.985678 | -401.976912 | -401.975967 | -402.019089 | 33.328 | CC1(O)CC=C(C1)C#N | CC1(O)CC=C(C#N)C1 | false | CCC1CCC(C)(C)C1 | C1=CCCC1 | 123.155 | 33.5538 | 0.98118 | 2 | 1 |
96,197 | 1.92734 | 1.48805 | 0.91371 | 0.2266 | 95.24 | -0.2225 | 0.0299 | 0.2524 | 1,395.8617 | 0.230142 | -352.386055 | -352.376433 | -352.375489 | -352.419973 | 37.739 | CC1CCCC=C(C)C1 | CC1=CCCCC(C)C1 | false | CC1CCCCC(C)C1 | C1=CCCCCC1 | 124.227 | 41.389 | 3.1428 | 0 | 0 |
92,735 | 2.90965 | 1.23374 | 0.92172 | 2.6796 | 85.41 | -0.2331 | -0.0092 | 0.2238 | 1,323.3772 | 0.181884 | -387.142186 | -387.13287 | -387.131926 | -387.176232 | 35.066 | CC1CC=C(C)CC1=O | CC1=CCC(C)C(=O)C1 | false | CC1CCC(C)C(C)C1 | O=C1CC=CCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
21,653 | 6.69838 | 1.21713 | 1.06317 | 2.3059 | 64.31 | -0.2008 | 0.0234 | 0.2242 | 1,065.0681 | 0.121111 | -395.994208 | -395.986485 | -395.98554 | -396.026388 | 28.481 | NC1=NNC(CO)=C1 | Nc1cc(CO)[nH]n1 | false | CCC1CCC(C)C1 | c1cn[nH]c1 | 113.12 | 28.9229 | -0.5158 | 3 | 3 |
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