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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
46,434 | 3.89331 | 1.24858 | 1.12937 | 3.8241 | 74.11 | -0.2628 | 0.0043 | 0.2671 | 1,078.8155 | 0.112675 | -416.757609 | -416.749993 | -416.749048 | -416.789765 | 29.13 | N=C1OCC2(CN12)C#C | C#CC12COC(=N)N1C2 | false | CCC12CCC(C)C1C2 | N=C1OCC2CN12 | 122.127 | 31.9487 | -0.36103 | 2 | 1 |
4,191 | 5.04526 | 1.65503 | 1.34067 | 1.8724 | 64.55 | -0.2415 | -0.0535 | 0.188 | 861.8692 | 0.095902 | -398.537427 | -398.531058 | -398.530114 | -398.567867 | 24.532 | ON=C1C=CC2OC12 | ON=C1C=CC2OC12 | true | CCC1CCC2CC12 | N=C1C=CC2OC12 | 111.1 | 27.0225 | 0.1538 | 3 | 1 |
118,443 | 1.89209 | 1.26374 | 0.91288 | 1.9724 | 72.52 | -0.2336 | 0.0226 | 0.2562 | 1,369.5426 | 0.169377 | -477.447257 | -477.436693 | -477.435749 | -477.484616 | 37.262 | CCOC(CO)C(N)=O | CCOC(CO)C(N)=O | true | CCCC(CC)C(C)C | 133.147 | 31.6942 | -1.1309 | 3 | 2 | |
66,466 | 3.4378 | 1.57491 | 1.45338 | 1.5911 | 81.96 | -0.2126 | 0.0819 | 0.2944 | 1,006.9502 | 0.171123 | -365.93153 | -365.923857 | -365.922912 | -365.963002 | 31.397 | CC12C3C1C1(C)CN2C31 | CC12CN3C1C1C2C13C | false | CC12CC3C1C1C2C31C | C1C2C3C4C2N1C34 | 121.183 | 33.986 | 0.7088 | 1 | 0 |
22,985 | 2.95102 | 1.14149 | 0.91603 | 3.5178 | 68.38 | -0.2524 | -0.0101 | 0.2422 | 1,247.0783 | 0.122598 | -475.007663 | -474.998685 | -474.997741 | -475.042348 | 31.648 | CC(=NO)C1COC1=O | CC(=NO)C1COC1=O | true | CCC(C)C1CCC1C | O=C1CCO1 | 129.115 | 29.3445 | 0.0095 | 4 | 1 |
1,804 | 3.92809 | 2.64102 | 1.87376 | 2.143 | 53.51 | -0.2463 | 0.0175 | 0.2638 | 692.5005 | 0.112408 | -361.733052 | -361.72572 | -361.724776 | -361.764215 | 26.699 | CC1(CO1)C(N)=O | CC1(C(N)=O)CO1 | false | CC(C)C1(C)CC1 | C1CO1 | 101.105 | 23.5514 | -0.7394 | 2 | 1 |
53,115 | 1.98775 | 1.2053 | 0.85176 | 0.1376 | 95.14 | -0.2363 | 0.0563 | 0.2926 | 1,491.0222 | 0.203766 | -351.135932 | -351.125096 | -351.124152 | -351.173356 | 38.824 | CC#CC1C(C)CC1C | CC#CC1C(C)CC1C | true | CCCC1C(C)CC1C | C1CCC1 | 122.211 | 39.885 | 2.3018 | 0 | 0 |
82,535 | 2.27449 | 1.62335 | 1.34037 | 1.059 | 82.76 | -0.2237 | 0.0686 | 0.2923 | 1,096.7289 | 0.182198 | -383.202827 | -383.193847 | -383.192902 | -383.235924 | 34.723 | CC1N2CC3(CN3)C12C | CC1N2CC3(CN3)C12C | true | CC1C2CC3(CC3)C12C | C1C2N1CC21CN1 | 124.187 | 35.3067 | -0.1952 | 2 | 1 |
69,609 | 3.4907 | 1.19857 | 1.1522 | 1.4305 | 84.69 | -0.205 | 0.0265 | 0.2316 | 1,152.9028 | 0.146013 | -364.698601 | -364.690308 | -364.689364 | -364.730944 | 33.112 | CC12CC1C1(NC21)C#C | C#CC12NC1C1(C)CC12 | false | CCC12CC1C1(C)CC12 | C1C2C1C1NC21 | 119.167 | 34.7017 | 0.37 | 1 | 1 |
54,275 | 2.94982 | 1.28265 | 1.14272 | 4.1033 | 66.87 | -0.2573 | 0.0135 | 0.2708 | 1,115.6645 | 0.149534 | -476.258467 | -476.250108 | -476.249163 | -476.291861 | 31.365 | [NH3+]C1(CCOC1)C([O-])=O | [NH3+]C1(C(=O)[O-])CCOC1 | false | CC(C)C1(C)CCCC1 | C1CCOC1 | 131.131 | 26.0621 | -2.8627 | 3 | 1 |
56,810 | 2.46656 | 1.22764 | 0.95596 | 2.191 | 77.45 | -0.2353 | 0.0458 | 0.2811 | 1,272.571 | 0.156262 | -422.963204 | -422.953228 | -422.952284 | -422.998203 | 37.123 | CC(C#C)C1C(O)C1O | C#CC(C)C1C(O)C1O | false | CCC(C)C1C(C)C1C | C1CC1 | 126.155 | 33.5006 | -0.3927 | 2 | 2 |
88,073 | 3.16023 | 1.25864 | 1.17545 | 1.5152 | 81.93 | -0.2239 | 0.0872 | 0.311 | 1,170.2204 | 0.183153 | -387.064072 | -387.055779 | -387.054835 | -387.096731 | 32.855 | CC1CC11COC2CC12 | CC1CC12COC1CC12 | false | CC1CC12CCC1CC12 | C1C2OCC3(CC3)C12 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
89,545 | 4.56774 | 0.99846 | 0.95662 | 1.2467 | 75.66 | -0.23 | 0.0727 | 0.3027 | 1,266.7072 | 0.159102 | -422.95777 | -422.949768 | -422.948823 | -422.990475 | 31.322 | OC1CC2(C1)C1COC21 | OC1CC2(C1)C1COC12 | false | CC1CC2(C1)C1CCC12 | C1CC2(C1)C1COC12 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
85,435 | 2.46328 | 1.41589 | 1.11227 | 2.8364 | 81.93 | -0.2341 | -0.0132 | 0.221 | 1,181.6726 | 0.182244 | -387.118192 | -387.109491 | -387.108547 | -387.151502 | 34.08 | CC1CC(=O)CC11CC1 | CC1CC(=O)CC12CC2 | false | CC1CC(C)C2(CC2)C1 | O=C1CCC2(CC2)C1 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
50,917 | 2.90125 | 1.00992 | 0.81208 | 3.5395 | 69.77 | -0.2662 | -0.0407 | 0.2255 | 1,363.5946 | 0.121993 | -437.875927 | -437.866743 | -437.865799 | -437.911413 | 31.275 | O=CCC(C#N)C1CO1 | N#CC(CC=O)C1CO1 | false | CCCC(CC)C1CC1 | C1CO1 | 125.127 | 29.524 | 0.11398 | 3 | 0 |
25,532 | 5.66064 | 1.0012 | 0.85073 | 5.7625 | 63.54 | -0.2195 | -0.0111 | 0.2084 | 1,241.208 | 0.08986 | -489.927359 | -489.919757 | -489.918813 | -489.959903 | 27.574 | N=CNC1=COC(=O)O1 | N=CNc1coc(=O)o1 | false | CCCC1CCC(C)C1 | O=c1occo1 | 128.087 | 29.6504 | 0.25177 | 4 | 2 |
65,328 | 3.07312 | 1.07532 | 1.0132 | 1.9022 | 82.17 | -0.2572 | 0.0223 | 0.2795 | 1,278.252 | 0.156287 | -385.823825 | -385.814398 | -385.813454 | -385.858519 | 35.213 | CC1(OC1C#C)C1CC1 | C#CC1OC1(C)C1CC1 | false | CCC1CC1(C)C1CC1 | C1CC1C1CO1 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
97,859 | 5.43375 | 0.60891 | 0.58129 | 1.593 | 88.79 | -0.239 | 0.0541 | 0.2931 | 1,981.1259 | 0.182859 | -387.074892 | -387.064974 | -387.064029 | -387.112866 | 34.572 | CCC#CC1CCOC1 | CCC#CC1CCOC1 | true | CCCCC1CCCC1 | C1CCOC1 | 124.183 | 36.993 | 1.4363 | 1 | 0 |
119,055 | 1.8044 | 1.19869 | 0.81903 | 1.4563 | 86.4 | -0.24 | 0.065 | 0.3051 | 1,533.8642 | 0.215928 | -405.528375 | -405.517347 | -405.516403 | -405.564684 | 40.221 | CCCC1(CO)NC1C | CCCC1(CO)NC1C | true | CCCC1(CC)CC1C | C1CN1 | 129.203 | 37.3225 | 0.5093 | 2 | 2 |
133,599 | 2.74339 | 1.37922 | 1.12363 | 2.671 | 52.23 | -0.2808 | 0.0072 | 0.288 | 1,028.1201 | 0.085932 | -584.248475 | -584.240748 | -584.239804 | -584.281725 | 27.598 | FC(F)(F)C1COC1=N | N=C1OCC1C(F)(F)F | false | CC1CCC1C(C)(C)C | N=C1CCO1 | 139.076 | 23.2237 | 1.17237 | 2 | 1 |
36,366 | 2.53209 | 1.16888 | 0.99115 | 0.7212 | 81.88 | -0.2262 | 0.0335 | 0.2597 | 1,272.8878 | 0.158352 | -381.963163 | -381.954063 | -381.953119 | -381.997557 | 33.795 | C#CCN1CC1C1CN1 | C#CCN1CC1C1CN1 | true | CCCC1CC1C1CC1 | C1NC1C1CN1 | 122.171 | 35.9847 | -0.7244 | 2 | 1 |
5,389 | 4.9935 | 1.51768 | 1.17586 | 1.7721 | 80.24 | -0.1905 | 0.0108 | 0.2013 | 1,013.9904 | 0.144989 | -326.790318 | -326.783071 | -326.782127 | -326.821626 | 27.973 | CNC1=CC=CC=C1 | CNc1ccccc1 | false | CCC1CCCCC1 | c1ccccc1 | 107.156 | 35.9887 | 1.7283 | 1 | 1 |
94,077 | 4.72503 | 0.99984 | 0.8621 | 1.5789 | 70.92 | -0.2579 | 0.0338 | 0.2917 | 1,294.7629 | 0.134919 | -458.912474 | -458.903957 | -458.903013 | -458.94546 | 32.223 | OC1COC(OC1)C#C | C#CC1OCC(O)CO1 | false | CCC1CCC(C)CC1 | C1COCOC1 | 128.127 | 30.5318 | -0.6466 | 3 | 1 |
29,824 | 3.27151 | 1.40347 | 0.98814 | 4.9118 | 72.76 | -0.2126 | -0.0576 | 0.155 | 1,121.6202 | 0.113066 | -453.999722 | -453.991555 | -453.990611 | -454.032633 | 29.784 | CN1C=C(O)C=NC1=O | Cn1cc(O)cnc1=O | false | CC1CCC(C)C(C)C1 | O=c1nccc[nH]1 | 126.115 | 31.1428 | -0.5141 | 4 | 1 |
12,904 | 3.39799 | 1.87079 | 1.53552 | 5.093 | 62.32 | -0.2489 | 0.0261 | 0.275 | 837.7916 | 0.10773 | -378.678072 | -378.670954 | -378.67001 | -378.709297 | 26.66 | NC12COC1C2C#N | N#CC1C2OCC12N | false | CCC1C2CCC12C | C1OC2CC12 | 110.116 | 25.7614 | -0.76392 | 3 | 1 |
43,175 | 2.22574 | 1.85039 | 1.75687 | 2.353 | 70.53 | -0.2287 | -0.0189 | 0.2098 | 918.4176 | 0.151195 | -439.096614 | -439.089503 | -439.088559 | -439.12802 | 28.248 | O=C1C2CNC1COC2 | O=C1C2CNC1COC2 | true | CC1C2CCCC1CC2 | O=C1C2CNC1COC2 | 127.143 | 31.1067 | -0.8263 | 3 | 1 |
66,607 | 4.24313 | 1.61811 | 1.49503 | 1.6043 | 78.99 | -0.2261 | 0.0046 | 0.2307 | 930.964 | 0.14977 | -364.756533 | -364.749929 | -364.748985 | -364.78704 | 27.756 | CC12C3C4C=CC(C14)N23 | CC12C3C4C=CC3N1C42 | false | CC12C3C4CCC3C1C42 | C1=CC2C3C1C1C3N21 | 119.167 | 33.94 | 0.6273 | 1 | 0 |
15,006 | 4.27825 | 1.35584 | 1.10617 | 1.649 | 71.66 | -0.2481 | 0.0856 | 0.3338 | 1,106.0687 | 0.178217 | -386.140266 | -386.132201 | -386.131257 | -386.172785 | 30.281 | COC1CCOCC1 | COC1CCOCC1 | true | CCC1CCCCC1 | C1CCOCC1 | 116.16 | 30.85 | 0.8118 | 2 | 0 |
117,567 | 2.23126 | 1.08651 | 0.77025 | 1.6585 | 78.64 | -0.265 | 0.0292 | 0.2942 | 1,496.0816 | 0.155536 | -422.953301 | -422.943181 | -422.942237 | -422.989428 | 35.616 | CCOC(C#C)C1CO1 | C#CC(OCC)C1CO1 | false | CCCC(CC)C1CC1 | C1CO1 | 126.155 | 33.987 | 0.4235 | 2 | 0 |
123,715 | 3.57493 | 1.55887 | 1.10003 | 2.4299 | 78.72 | -0.2225 | 0.023 | 0.2454 | 1,055.695 | 0.14061 | -380.913552 | -380.906714 | -380.90577 | -380.944812 | 27.242 | C1C=CCC2=C1NN=C2 | C1=CCc2[nH]ncc2C1 | false | C1CCC2CCCC2C1 | C1=CCc2[nH]ncc2C1 | 120.155 | 35.1357 | 1.0645 | 1 | 1 |
87,958 | 3.86716 | 1.00493 | 0.90201 | 2.0719 | 87.63 | -0.2281 | 0.0186 | 0.2468 | 1,393.6718 | 0.181409 | -387.1041 | -387.094767 | -387.093822 | -387.138685 | 34.9 | CC1OC11CCC(C)=C1 | CC1=CC2(CC1)OC2C | false | CC1CCC2(C1)CC2C | C1=CC2(CC1)CO2 | 124.183 | 36.269 | 1.884 | 1 | 0 |
54,050 | 2.48937 | 1.10681 | 0.84175 | 2.9331 | 71.07 | -0.2736 | -0.0681 | 0.2055 | 1,333.4842 | 0.12046 | -437.928142 | -437.918267 | -437.917323 | -437.964156 | 33.346 | CC(=O)C(CC#N)C=O | CC(=O)C(C=O)CC#N | false | CCCC(CC)C(C)C | 125.127 | 30.465 | 0.30418 | 3 | 0 | |
22,376 | 3.22798 | 1.2021 | 1.01786 | 2.7315 | 69.48 | -0.2482 | -0.0131 | 0.2351 | 1,161.16 | 0.122226 | -474.929826 | -474.921394 | -474.92045 | -474.963103 | 31.37 | ON=C1CC2(O)COC12 | ON=C1CC2(O)COC12 | true | CCC1CC2(C)CCC12 | N=C1CC2COC12 | 129.115 | 28.5283 | -0.6498 | 4 | 2 |
51,018 | 2.67519 | 0.98942 | 0.80064 | 2.6387 | 69.44 | -0.2575 | -0.0448 | 0.2127 | 1,396.8964 | 0.131639 | -458.952987 | -458.943382 | -458.942438 | -458.989541 | 32.706 | O=CCC1(CC=O)CO1 | O=CCC1(CC=O)CO1 | true | CCCC1(CCC)CC1 | C1CO1 | 128.127 | 30.045 | -0.0666 | 3 | 0 |
7,024 | 7.51766 | 1.00035 | 0.88768 | 5.4797 | 62.63 | -0.2564 | -0.0351 | 0.2213 | 1,199.9709 | 0.092634 | -398.607514 | -398.598996 | -398.598052 | -398.641892 | 28.748 | O=CNC(=O)CC#C | C#CCC(=O)NC=O | false | CCCC(C)CCC | 111.1 | 27.6567 | -0.7177 | 2 | 1 | |
127,759 | 3.72752 | 1.65082 | 1.15249 | 5.4696 | 66.23 | -0.2657 | -0.0564 | 0.2093 | 968.2431 | 0.091513 | -448.876111 | -448.869475 | -448.868531 | -448.907415 | 24.447 | CN1N=NC2=C1C=NO2 | Cn1nnc2oncc21 | false | CC1CCC2CCCC12 | c1noc2nn[nH]c12 | 124.103 | 28.57 | -0.0437 | 5 | 0 |
112,307 | 3.18696 | 1.24917 | 0.98097 | 2.8763 | 68.97 | -0.2475 | -0.0332 | 0.2143 | 1,190.6629 | 0.134936 | -458.953403 | -458.945193 | -458.944249 | -458.986646 | 30.206 | COC1CC(=O)C2OC12 | COC1CC(=O)C2OC12 | true | CCC1CC(C)C2CC12 | O=C1CCC2OC12 | 128.127 | 29.082 | -0.2584 | 3 | 0 |
86,158 | 2.88051 | 1.32034 | 0.93858 | 5.2564 | 85.8 | -0.2085 | -0.0251 | 0.1834 | 1,266.0393 | 0.171569 | -403.19125 | -403.182193 | -403.181249 | -403.224954 | 33.714 | CC1CN(C)C=CC1=O | CC1CN(C)C=CC1=O | true | CC1CCC(C)C(C)C1 | O=C1C=CNCC1 | 125.171 | 35.941 | 0.6507 | 2 | 0 |
95,829 | 2.64172 | 1.20747 | 0.93399 | 0.7135 | 81.63 | -0.2395 | 0.0758 | 0.3153 | 1,336.6642 | 0.206586 | -425.435298 | -425.42597 | -425.425026 | -425.468932 | 36.443 | CC1CCCC(O)CO1 | CC1CCCC(O)CO1 | true | CC1CCCC(C)CC1 | C1CCCOCC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
99,931 | 3.94199 | 0.70469 | 0.68189 | 1.836 | 87.51 | -0.2481 | -0.0262 | 0.2219 | 1,665.0257 | 0.131865 | -421.767323 | -421.757006 | -421.756062 | -421.802491 | 37.695 | CC(O)(CO)C#CC#C | C#CC#CC(C)(O)CO | false | CCCCC(C)(C)CC | 124.139 | 34.3186 | -0.6337 | 2 | 2 | |
59,369 | 2.75551 | 1.29587 | 1.15094 | 2.4119 | 79.71 | -0.2441 | 0.002 | 0.2461 | 1,180.5104 | 0.182765 | -424.238472 | -424.229445 | -424.228501 | -424.271786 | 35.242 | CC(O)C1CC(O)C=C1 | CC(O)C1C=CC(O)C1 | false | CC1CCC(C(C)C)C1 | C1=CCCC1 | 128.171 | 34.9346 | 0.3042 | 2 | 2 |
34,982 | 2.75496 | 1.69045 | 1.45811 | 2.4563 | 77.79 | -0.2172 | 0.0345 | 0.2517 | 957.34 | 0.137064 | -380.773167 | -380.765857 | -380.764913 | -380.804673 | 29.444 | C#CC1C2C3NC3CN12 | C#CC1C2C3NC3CN12 | true | CCC1C2CC3CC3C12 | C1C2NC2C2CN12 | 120.155 | 33.8267 | -0.9736 | 2 | 1 |
116,325 | 2.83997 | 1.26659 | 0.97579 | 1.1287 | 85.64 | -0.2421 | 0.0784 | 0.3205 | 1,298.7346 | 0.2077 | -388.285277 | -388.276442 | -388.275498 | -388.318848 | 34.318 | COC1CCCC2CC12 | COC1CCCC2CC21 | false | CCC1CCCC2CC12 | C1CCC2CC2C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
113,997 | 4.1308 | 0.64424 | 0.60393 | 3.1644 | 73.42 | -0.2769 | 0.0306 | 0.3076 | 1,794.0575 | 0.146356 | -439.072853 | -439.063188 | -439.062244 | -439.108945 | 33.642 | OCC1OC1CCC#N | N#CCCC1OC1CO | false | CCCCC1CC1CC | C1CO1 | 127.143 | 30.5938 | 0.04988 | 3 | 1 |
124,600 | 3.95179 | 1.00833 | 0.96017 | 1.1709 | 79.53 | -0.208 | 0.0121 | 0.2202 | 1,323.8689 | 0.160489 | -415.404068 | -415.394872 | -415.393928 | -415.438986 | 33.817 | CC(C)N1N=CC(N)=N1 | CC(C)n1ncc(N)n1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]n1 | 126.163 | 34.8194 | 0.4412 | 4 | 1 |
86,546 | 3.7319 | 0.96003 | 0.93946 | 1.4719 | 86.22 | -0.2397 | 0.0842 | 0.3239 | 1,414.3573 | 0.204696 | -388.273058 | -388.263405 | -388.26246 | -388.307803 | 36.671 | CC1CC(O1)C1(C)CC1 | CC1CC(C2(C)CC2)O1 | false | CC1CC(C2(C)CC2)C1 | C1CC(C2CC2)O1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
102,386 | 1.77198 | 1.5351 | 1.09323 | 2.1917 | 80.27 | -0.2554 | 0.0371 | 0.2925 | 1,246.4628 | 0.178098 | -424.173086 | -424.161917 | -424.160973 | -424.209271 | 40.174 | CCC(CO)(OC)C#C | C#CC(CC)(CO)OC | false | CCC(CC)(CC)CC | 128.171 | 35.9498 | 0.4071 | 2 | 1 | |
48,513 | 3.40279 | 1.66192 | 1.4475 | 3.0996 | 72.09 | -0.2318 | -0.0385 | 0.1933 | 916.1255 | 0.124942 | -400.655166 | -400.648522 | -400.647578 | -400.686471 | 26.255 | O=CC12C3C4C3N1CC24 | O=CC12C3CN1C1C3C12 | false | CCC12C3CC1C1C3C12 | C1C2C3C4C2N1C34 | 121.139 | 29.759 | -0.5023 | 2 | 0 |
70,970 | 3.81483 | 1.33102 | 1.16036 | 4.8599 | 73.98 | -0.2544 | -0.0035 | 0.251 | 1,066.1335 | 0.123689 | -400.69878 | -400.691218 | -400.690274 | -400.730607 | 29.382 | CC12OC3(CC1C23)C#N | CC12OC3(C#N)CC1C32 | false | CCC12CC3C1C3(C)C2 | C1C2OC3C1C23 | 121.139 | 29.431 | 0.68738 | 2 | 0 |
16,822 | 3.66314 | 2.09018 | 1.52653 | 3.3614 | 62.71 | -0.2641 | 0.0035 | 0.2676 | 828.5073 | 0.119512 | -399.798334 | -399.791535 | -399.790591 | -399.829252 | 25.849 | CC1OC(=N)C2OC12 | CC1OC(=N)C2OC12 | true | CC1CC(C)C2CC12 | N=C1OCC2OC12 | 113.116 | 26.9347 | 0.14977 | 3 | 1 |
54,684 | 3.38656 | 1.21696 | 0.92925 | 3.5632 | 75.01 | -0.241 | -0.0497 | 0.1913 | 1,256.623 | 0.147647 | -439.122245 | -439.113516 | -439.112572 | -439.156419 | 31.503 | CC(=O)C1=NCCCO1 | CC(=O)C1=NCCCO1 | true | CC(C)C1CCCCC1 | C1=NCCCO1 | 127.143 | 33.552 | 0.3942 | 3 | 0 |
132,591 | 3.13666 | 1.4156 | 0.98131 | 0.4819 | 68.89 | -0.24 | -0.0458 | 0.1942 | 1,111.3108 | 0.100823 | -478.041205 | -478.033557 | -478.032613 | -478.073758 | 28.281 | CC1=NC=C(O)N=C1F | Cc1ncc(O)nc1F | false | CC1CCC(C)C(C)C1 | c1cnccn1 | 128.106 | 28.3918 | 0.62972 | 3 | 1 |
103,427 | 2.19483 | 1.38455 | 1.26692 | 1.1514 | 84.82 | -0.2408 | 0.0726 | 0.3134 | 1,199.6975 | 0.204354 | -388.267815 | -388.258102 | -388.257158 | -388.30159 | 37.93 | CCC1(O)C2CC2C1C | CCC1(O)C(C)C2CC21 | false | CCC1(C)C(C)C2CC21 | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
17,912 | 3.37648 | 2.33914 | 2.21279 | 1.4585 | 67.83 | -0.2322 | -0.0085 | 0.2237 | 718.4626 | 0.133054 | -346.59144 | -346.585586 | -346.584642 | -346.620841 | 25.253 | OC1C2C=CC1C=C2 | OC1C2C=CC1C=C2 | true | CC1C2CCC1CC2 | C1=CC2C=CC1C2 | 108.14 | 31.2668 | 0.7193 | 1 | 1 |
38,683 | 2.57365 | 1.95405 | 1.68163 | 0.1583 | 84.38 | -0.2317 | 0.0203 | 0.252 | 936.5585 | 0.187408 | -349.957871 | -349.951215 | -349.950271 | -349.988325 | 29.24 | C1C2CC3CC(C=C3)C12 | C1=CC2CC1CC1CC21 | false | C1CC2CC1CC1CC21 | C1=CC2CC1CC1CC21 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
61,620 | 3.44543 | 0.85816 | 0.74366 | 3.9287 | 77.33 | -0.241 | 0.0125 | 0.2536 | 1,526.8382 | 0.157573 | -419.180009 | -419.170189 | -419.169245 | -419.215341 | 35.263 | CC1CN1CC(O)C#N | CC1CN1CC(O)C#N | true | CCC(C)CC1CC1C | C1CN1 | 126.159 | 32.6548 | -0.42502 | 3 | 1 |
124,509 | 3.97483 | 0.90879 | 0.88628 | 2.2593 | 86.63 | -0.2259 | 0.0266 | 0.2525 | 1,458.8262 | 0.182873 | -383.303279 | -383.293515 | -383.292571 | -383.338999 | 35.09 | CC(C)C1=CN(C)N=C1 | CC(C)c1cnn(C)c1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]c1 | 124.187 | 37.297 | 1.5435 | 2 | 0 |
92,314 | 2.15874 | 1.89051 | 1.27507 | 4.0063 | 74.44 | -0.2288 | -0.0115 | 0.2173 | 1,038.6891 | 0.160105 | -423.044438 | -423.036368 | -423.035424 | -423.077411 | 31.267 | OC1CC2CCC(=O)C12 | O=C1CCC2CC(O)C12 | false | CC1CCC2CC(C)C12 | O=C1CCC2CCC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
38,681 | 2.85476 | 1.87182 | 1.47961 | 1.4356 | 74.45 | -0.231 | 0.0767 | 0.3077 | 941.7249 | 0.160783 | -422.97657 | -422.969542 | -422.968597 | -423.007845 | 29.125 | C1C2OC3CC(C3)OC12 | C1C2CC1OC1CC1O2 | false | C1C2CC1CC1CC1C2 | C1C2CC1OC1CC1O2 | 126.155 | 31.173 | 0.7051 | 2 | 0 |
33,206 | 5.4393 | 0.6817 | 0.65408 | 1.9361 | 83.46 | -0.1975 | 0.0456 | 0.2431 | 1,757.0018 | 0.171591 | -403.175674 | -403.166321 | -403.165377 | -403.211176 | 33.571 | COCCC1=CC=CN1 | COCCc1ccc[nH]1 | false | CCCCC1CCCC1 | c1cc[nH]c1 | 125.171 | 36.3727 | 1.2036 | 1 | 1 |
49,362 | 1.89752 | 1.81944 | 1.39173 | 6.4645 | 65.31 | -0.2767 | -0.0766 | 0.2001 | 972.5664 | 0.087039 | -452.740512 | -452.732095 | -452.73115 | -452.774208 | 28.626 | O=CC1C(C#N)N1C=O | N#CC1C(C=O)N1C=O | false | CCC1C(CC)C1CC | C1CN1 | 124.099 | 27.156 | -1.08192 | 3 | 0 |
117,225 | 4.09114 | 0.80341 | 0.76843 | 2.7935 | 83.21 | -0.2216 | 0.018 | 0.2396 | 1,604.7754 | 0.18175 | -420.411884 | -420.401692 | -420.400748 | -420.44817 | 36.512 | CCNC(=O)C1CN1C | CCNC(=O)C1CN1C | true | CCCC(C)C1CC1C | C1CN1 | 128.175 | 35.1017 | -0.5635 | 2 | 1 |
663 | 6.56573 | 4.1169 | 3.18137 | 1.7554 | 52.42 | -0.2393 | 0.0766 | 0.3159 | 472.7184 | 0.121217 | -270.393737 | -270.3886 | -270.387656 | -270.422285 | 19.228 | C1CC2OCC12 | C1CC2OCC12 | true | C1CC2CCC12 | C1CC2OCC12 | 84.118 | 22.464 | 0.7952 | 1 | 0 |
52,535 | 3.19215 | 0.92229 | 0.72889 | 4.3066 | 85.25 | -0.235 | -0.0133 | 0.2217 | 1,559.451 | 0.14636 | -401.93912 | -401.929077 | -401.928133 | -401.978107 | 33.116 | CC#CC(=O)N1CCC1 | CC#CC(=O)N1CCC1 | true | CCCC(C)C1CCC1 | C1CNC1 | 123.155 | 34.647 | 0.242 | 1 | 0 |
84,877 | 2.01166 | 1.65531 | 1.24928 | 0.1181 | 93.33 | -0.2359 | 0.0328 | 0.2687 | 1,193.4838 | 0.229655 | -352.385249 | -352.375767 | -352.374823 | -352.41831 | 38.496 | CC1C=CCCC1(C)C | CC1C=CCCC1(C)C | true | CC1CCCCC1(C)C | C1=CCCCC1 | 124.227 | 41.319 | 2.9987 | 0 | 0 |
45,208 | 3.22724 | 1.81151 | 1.43792 | 3.7579 | 72.33 | -0.231 | 0.0178 | 0.2488 | 917.5132 | 0.139495 | -417.98149 | -417.975044 | -417.9741 | -418.012239 | 26.662 | N=C1OC2CC3NC1C23 | N=C1OC2CC3NC1C32 | false | CC1CC2CC3CC1C23 | N=C1OC2CC3NC1C32 | 124.143 | 31.4184 | -0.27723 | 3 | 2 |
20,413 | 4.88644 | 2.12599 | 1.52049 | 5.3767 | 59.56 | -0.2365 | -0.0297 | 0.2068 | 766.6952 | 0.098495 | -394.735154 | -394.729358 | -394.728414 | -394.765007 | 22.375 | C1CC2=NON=C2N1 | C1Cc2nonc2N1 | false | C1CC2CCCC2C1 | C1Cc2nonc2N1 | 111.104 | 26.4917 | 0.0376 | 4 | 1 |
123,630 | 2.86837 | 1.56367 | 1.18945 | 2.8944 | 76.76 | -0.2243 | -0.0641 | 0.1602 | 999.8993 | 0.102818 | -432.821003 | -432.814102 | -432.813158 | -432.852734 | 26.122 | C1C2NC1C1=C2ON=N1 | C1C2NC1c1onnc12 | false | C1CC2C3CC(C3)C2C1 | C1C2NC1c1onnc12 | 123.115 | 27.5327 | 0.1587 | 4 | 1 |
46,460 | 3.87189 | 1.20026 | 1.0944 | 2.3004 | 66.91 | -0.2857 | -0.0242 | 0.2615 | 1,074.215 | 0.102376 | -436.728389 | -436.72117 | -436.720226 | -436.760308 | 26.917 | O=C1OCC2(CC12)C#N | N#CC12COC(=O)C1C2 | false | CCC12CCC(C)C1C2 | O=C1OCC2CC12 | 123.111 | 27.112 | 0.07308 | 3 | 0 |
42,085 | 3.7647 | 1.2611 | 1.21441 | 1.0611 | 75.39 | -0.2433 | 0.0215 | 0.2648 | 1,093.483 | 0.161022 | -423.036711 | -423.029066 | -423.028122 | -423.069437 | 29.428 | C1OCC2(CC=CC2)O1 | C1=CCC2(C1)COCO2 | false | C1CCC2(C1)CCCC2 | C1=CCC2(C1)COCO2 | 126.155 | 33.009 | 1.0795 | 2 | 0 |
87,632 | 2.85239 | 1.23763 | 1.07502 | 3.5683 | 74.34 | -0.2484 | 0.0295 | 0.2779 | 1,183.4245 | 0.145891 | -439.063379 | -439.054447 | -439.053503 | -439.096968 | 33.497 | CC1C(=N)OC11CC1O | CC1C(=N)OC12CC2O | false | CC1CC2(CC2C)C1C | N=C1CC2(CC2)O1 | 127.143 | 31.3305 | 0.13337 | 3 | 2 |
104,440 | 2.94162 | 1.21988 | 1.1078 | 1.7809 | 73.85 | -0.2591 | 0.0752 | 0.3344 | 1,192.8421 | 0.183193 | -461.365169 | -461.356306 | -461.355362 | -461.398214 | 34.574 | CC1(CO)CCOCO1 | CC1(CO)CCOCO1 | true | CCC1(C)CCCCC1 | C1COCOC1 | 132.159 | 32.0118 | 0.1318 | 3 | 1 |
18,102 | 4.8437 | 2.08485 | 1.50189 | 2.8545 | 67.84 | -0.214 | -0.0042 | 0.2097 | 804.4763 | 0.122616 | -358.865809 | -358.859511 | -358.858567 | -358.896612 | 23.303 | C1CN2C=NCC2=N1 | C1=NCC2=NCCN12 | false | C1CC2CCCC2C1 | C1=NCC2=NCCN12 | 109.132 | 32.367 | -0.2576 | 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 | |
69,047 | 2.93704 | 1.18154 | 1.05058 | 3.6542 | 81.59 | -0.2334 | 0.0282 | 0.2615 | 1,236.5989 | 0.170563 | -403.152889 | -403.143808 | -403.142864 | -403.187126 | 33.983 | CC12CC1(CC2)NC=O | CC12CCC1(NC=O)C2 | false | CCCC12CCC1(C)C2 | C1CC2CC12 | 125.171 | 33.8887 | 0.675 | 1 | 1 |
87,800 | 2.71655 | 1.40198 | 1.18993 | 1.313 | 82.56 | -0.2335 | 0.0707 | 0.3042 | 1,146.8873 | 0.181994 | -387.042612 | -387.033795 | -387.032851 | -387.075741 | 34.548 | CC1CC11CC2C(O)C12 | CC1CC12CC1C(O)C12 | false | CC1C2CC3(CC3C)C12 | C1C2CC3(CC3)C12 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
108,080 | 2.64591 | 1.4194 | 1.19827 | 2.4986 | 79.43 | -0.2178 | 0.068 | 0.2858 | 1,131.7067 | 0.170844 | -403.069844 | -403.061153 | -403.060209 | -403.103154 | 33.067 | CC12C3CN1CC23CO | CC12C3CN1CC32CO | false | CCC12CC3CC1C32C | C1C2C3CN1C23 | 125.171 | 32.9868 | -0.3172 | 2 | 1 |
46,917 | 3.18687 | 1.38287 | 1.04543 | 3.1395 | 76.23 | -0.2051 | -0.0095 | 0.1956 | 1,141.6673 | 0.161381 | -419.187003 | -419.179076 | -419.178131 | -419.2196 | 31.237 | O=C1CNC2CC2NC1 | O=C1CNC2CC2NC1 | true | CC1CCC2CC2CC1 | O=C1CNC2CC2NC1 | 126.159 | 33.2054 | -1.1108 | 3 | 2 |
57,967 | 3.658 | 0.84662 | 0.73755 | 3.2702 | 84.95 | -0.2336 | 0.0361 | 0.2696 | 1,621.0577 | 0.192823 | -404.364206 | -404.353663 | -404.352719 | -404.400927 | 37.204 | CN(C)C(=O)CC1CC1 | CN(C)C(=O)CC1CC1 | true | CC(C)C(C)CC1CC1 | C1CC1 | 127.187 | 36.035 | 0.8747 | 1 | 0 |
83,893 | 2.41089 | 1.53992 | 1.2241 | 4.9334 | 76.99 | -0.2599 | 0.0184 | 0.2783 | 1,087.5006 | 0.148265 | -401.953564 | -401.945214 | -401.94427 | -401.986542 | 31.202 | CC1C2CCOC12C#N | CC1C2CCOC12C#N | true | CCC12CCCC1C2C | C1CC2CC2O1 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
131,644 | 2.96246 | 1.40444 | 0.99421 | 2.769 | 76.65 | -0.2262 | 0.0324 | 0.2586 | 1,167.5573 | 0.13795 | -417.981709 | -417.97364 | -417.972695 | -418.015551 | 29.154 | OCC1=C2CCN2N=C1 | OCc1cnn2c1CC2 | false | CCC1CCC2CCC12 | c1cc2n(n1)CC2 | 124.143 | 31.8538 | -0.0685 | 3 | 1 |
60,250 | 2.87412 | 0.88115 | 0.79494 | 1.6051 | 89.48 | -0.2392 | 0.0814 | 0.3206 | 1,625.9062 | 0.227427 | -389.486352 | -389.475541 | -389.474597 | -389.523672 | 39.335 | CC(C)CC1OCC1C | CC(C)CC1OCC1C | true | CC(C)CC1CCC1C | C1COC1 | 128.215 | 38.359 | 2.0674 | 1 | 0 |
131,674 | 5.17302 | 0.92651 | 0.78965 | 5.3763 | 67.71 | -0.2673 | -0.0673 | 0.2 | 1,343.0572 | 0.100402 | -470.002438 | -469.994191 | -469.993247 | -470.036254 | 28.432 | OCC1=CN(C=O)N=N1 | O=Cn1cc(CO)nn1 | false | CCC1CCC(CC)C1 | c1c[nH]nn1 | 127.103 | 28.0933 | -1.1913 | 5 | 1 |
5,202 | 8.28013 | 1.22834 | 1.07759 | 3.7903 | 54.09 | -0.2526 | -0.0202 | 0.2323 | 978.7762 | 0.072552 | -434.577111 | -434.570621 | -434.569677 | -434.608798 | 22.196 | O=COC1=COC=N1 | O=COc1cocn1 | false | CCCC1CCCC1 | c1cocn1 | 113.072 | 23.195 | 0.2098 | 4 | 0 |
15,565 | 3.54596 | 1.744 | 1.2416 | 1.1194 | 76.22 | -0.2299 | -0.0252 | 0.2048 | 963.6335 | 0.129226 | -346.582865 | -346.57494 | -346.573995 | -346.615228 | 29.251 | CC1OCC=C1C#C | C#CC1=CCOC1C | false | CCC1CCCC1C | C1=CCOC1 | 108.14 | 32.33 | 0.9647 | 1 | 0 |
32,796 | 3.26392 | 1.01713 | 0.79532 | 1.8468 | 80.7 | -0.188 | 0.0151 | 0.2031 | 1,457.8371 | 0.159395 | -419.243142 | -419.23371 | -419.232765 | -419.278437 | 33.416 | CCNC1=C(C)OC=N1 | CCNc1ncoc1C | false | CCCC1CCCC1C | c1cocn1 | 126.159 | 35.4037 | 1.41482 | 3 | 1 |
54,085 | 1.96713 | 1.43421 | 0.88654 | 3.9907 | 69.56 | -0.2507 | -0.0354 | 0.2154 | 1,252.2922 | 0.122797 | -471.2383 | -471.228904 | -471.22796 | -471.273539 | 33.106 | NC(=N)N(CC=O)C=O | N=C(N)N(C=O)CC=O | false | CCCC(CC)C(C)C | 129.119 | 30.7481 | -1.46283 | 3 | 2 | |
124,077 | 4.87356 | 0.99615 | 0.9407 | 3.2856 | 73.97 | -0.242 | 0.0183 | 0.2603 | 1,249.6068 | 0.138872 | -418.002711 | -417.995106 | -417.994162 | -418.036232 | 27.857 | C1OCC1C1=NNC=C1 | c1cc(C2COC2)n[nH]1 | false | C1CCC(C2CCC2)C1 | c1cc(C2COC2)n[nH]1 | 124.143 | 32.1477 | 0.5235 | 2 | 1 |
97,549 | 3.1132 | 0.67303 | 0.66196 | 0.1288 | 99.15 | -0.2384 | 0.0626 | 0.301 | 1,948.0596 | 0.225718 | -352.349205 | -352.337152 | -352.336208 | -352.389703 | 43.15 | CCC#CC(C)(C)CC | CCC#CC(C)(C)CC | true | CCCCC(C)(C)CC | 124.227 | 42.139 | 2.836 | 0 | 0 | |
61,596 | 2.49497 | 1.08394 | 0.85819 | 1.8503 | 79.63 | -0.2343 | 0.0674 | 0.3017 | 1,412.0383 | 0.182201 | -420.33318 | -420.323628 | -420.322684 | -420.36843 | 35.051 | OC(CN1CC1)C1CN1 | OC(CN1CC1)C1CN1 | true | CC(CC1CC1)C1CC1 | C(CN1CC1)C1CN1 | 128.175 | 34.2375 | -1.3653 | 3 | 2 |
123,295 | 2.05654 | 1.89298 | 0.98569 | 3.9221 | 77.06 | -0.2543 | -0.0788 | 0.1755 | 1,077.6912 | 0.063517 | -414.316754 | -414.309222 | -414.308278 | -414.348956 | 27.754 | C#CC1=C(N=NO1)C#C | C#Cc1nnoc1C#C | false | CCC1CCCC1CC | c1conn1 | 118.095 | 30.168 | 0.0322 | 3 | 0 |
82,708 | 2.29639 | 2.17577 | 1.59029 | 3.9296 | 74.58 | -0.2286 | -0.0049 | 0.2237 | 915.1833 | 0.149289 | -401.922112 | -401.914954 | -401.91401 | -401.953444 | 28.626 | CC1C2CC3C2N1C3=O | CC1C2CC3C(=O)N1C32 | false | CC1C2CC3C(C)C1C23 | O=C1C2CC3CN1C32 | 123.155 | 31.693 | 0.2354 | 1 | 0 |
15,148 | 3.85627 | 1.16782 | 1.00698 | 5.2009 | 66.6 | -0.2509 | 0.0181 | 0.269 | 1,171.3142 | 0.141283 | -400.98295 | -400.974679 | -400.973735 | -401.016784 | 28.9 | O=COCCN1CC1 | O=COCCN1CC1 | true | CCCCCC1CC1 | C1CN1 | 115.132 | 28.456 | -0.525 | 3 | 0 |
48,524 | 2.96752 | 1.57212 | 1.44554 | 3.465 | 76.79 | -0.227 | -0.0596 | 0.1673 | 958.0264 | 0.123895 | -400.628403 | -400.621287 | -400.620343 | -400.660034 | 27.69 | O=CC12C3CC1=CCN23 | O=CC12C3=CCN1C2C3 | false | CCC12C3CCC1C2C3 | C1=C2CC3C2N3C1 | 121.139 | 31.989 | -0.048 | 2 | 0 |
87,502 | 3.02593 | 1.44135 | 1.16501 | 3.0367 | 77.28 | -0.2234 | 0.0673 | 0.2907 | 1,102.5885 | 0.15886 | -419.085224 | -419.076906 | -419.075962 | -419.117759 | 32.361 | CN1CC11C2NC1C2O | CN1CC12C1NC2C1O | false | CC1C2CC1C21CC1C | C1C2NC1C21CN1 | 126.159 | 32.0795 | -1.6145 | 3 | 2 |
16,098 | 4.80941 | 1.7195 | 1.47149 | 1.9325 | 69.33 | -0.2485 | -0.0121 | 0.2365 | 850.0053 | 0.106456 | -345.354598 | -345.347915 | -345.346971 | -345.38516 | 26.208 | C#CC12OC1CC=C2 | C#CC12C=CCC1O2 | false | CCC12CCCC1C2 | C1=CC2OC2C1 | 106.124 | 30.194 | 0.7171 | 1 | 0 |
97,649 | 2.30083 | 0.71579 | 0.57465 | 1.1246 | 84.56 | -0.2507 | 0.0337 | 0.2844 | 1,943.5585 | 0.179655 | -424.189856 | -424.17831 | -424.177366 | -424.228964 | 39.478 | CCC(CO)C#CCO | CCC(C#CCO)CO | false | CCCCC(CC)CC | 128.171 | 35.7286 | 0.0006 | 2 | 2 | |
51,799 | 4.30183 | 0.98248 | 0.87285 | 3.8413 | 69.2 | -0.2457 | -0.0196 | 0.2261 | 1,295.3173 | 0.13495 | -458.950075 | -458.941913 | -458.940968 | -458.984095 | 29.337 | O=CCC1OCC2OC12 | O=CCC1OCC2OC12 | true | CCCC1CCC2CC12 | C1OCC2OC12 | 128.127 | 29.082 | -0.2584 | 3 | 0 |
64,068 | 2.48427 | 1.54283 | 1.20953 | 3.1137 | 68.98 | -0.2337 | -0.0998 | 0.1339 | 1,072.335 | 0.132887 | -458.992797 | -458.983746 | -458.982802 | -459.026611 | 32.995 | CC1(C)OCC(=O)C1=O | CC1(C)OCC(=O)C1=O | true | CC1CCC(C)(C)C1C | O=C1COCC1=O | 128.127 | 30.045 | -0.0666 | 3 | 0 |
120,887 | 4.14032 | 0.89706 | 0.83661 | 1.492 | 76.09 | -0.2203 | 0.0675 | 0.2878 | 1,415.018 | 0.170311 | -440.222037 | -440.213118 | -440.212174 | -440.255885 | 34.2 | OCCN1CC2(O)CC12 | OCCN1CC2(O)CC12 | true | CCCC1CC2(C)CC12 | C1NC2CC12 | 129.159 | 32.0136 | -1.2023 | 3 | 2 |
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