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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
61,958 | 5.41161 | 0.56047 | 0.52859 | 2.076 | 86.45 | -0.2505 | -0.0236 | 0.2269 | 2,032.5125 | 0.178415 | -387.073289 | -387.062335 | -387.061391 | -387.110749 | 38.366 | CC(CCC#C)CC=O | C#CCCC(C)CC=O | false | CCCCC(C)CCC | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
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 |
106,820 | 2.51942 | 1.55585 | 1.17232 | 2.5027 | 71.3 | -0.2448 | 0.0679 | 0.3126 | 1,102.0338 | 0.158174 | -460.130786 | -460.121941 | -460.120997 | -460.164082 | 33.353 | COC12CC1(O)COC2 | COC12COCC1(O)C2 | false | CCC12CCCC1(C)C2 | C1OCC2CC12 | 130.143 | 30.1258 | -0.4634 | 3 | 1 |
49,738 | 2.3835 | 1.49668 | 1.3737 | 3.6928 | 78.97 | -0.2455 | 0.0113 | 0.2568 | 1,070.8495 | 0.173566 | -403.165204 | -403.157236 | -403.156291 | -403.197741 | 30.82 | O=CN1C2CCCCC12 | O=CN1C2CCCCC21 | false | CCC1C2CCCCC12 | C1CCC2NC2C1 | 125.171 | 33.947 | 0.7696 | 1 | 0 |
68,893 | 2.28023 | 1.75848 | 1.27629 | 1.2872 | 84.08 | -0.2278 | 0.0235 | 0.2514 | 1,085.6687 | 0.182773 | -387.094127 | -387.085406 | -387.084462 | -387.126785 | 34.823 | CC12CC1(O)CCC=C2 | CC12C=CCCC1(O)C2 | false | CC12CCCCC1(C)C2 | C1=CC2CC2CC1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
62,011 | 3.51892 | 0.76862 | 0.68239 | 1.5129 | 70.72 | -0.2758 | -0.0483 | 0.2275 | 1,634.966 | 0.144503 | -476.233627 | -476.223577 | -476.222633 | -476.26986 | 34.873 | CC(=N)OCC(O)C=O | CC(=N)OCC(O)C=O | true | CCC(C)CCC(C)C | 131.131 | 31.4235 | -0.44003 | 4 | 2 | |
89,606 | 4.36421 | 0.95233 | 0.9102 | 3.9972 | 68.72 | -0.266 | 0.0198 | 0.2858 | 1,273.3405 | 0.123399 | -437.856782 | -437.848529 | -437.847584 | -437.890282 | 30.538 | OC1CC2(CC#N)OC12 | N#CCC12CC(O)C1O2 | false | CCCC12CC(C)C1C2 | C1CC2OC12 | 125.127 | 28.4578 | -0.19772 | 3 | 1 |
66,097 | 2.5379 | 1.48564 | 1.30994 | 1.2097 | 83.73 | -0.238 | 0.0554 | 0.2934 | 1,087.8322 | 0.171372 | -365.972096 | -365.963559 | -365.962615 | -366.00468 | 34.056 | CC1(CCC2NC12)C#C | C#CC1(C)CCC2NC21 | false | CCC1(C)CCC2CC21 | C1CC2NC2C1 | 121.183 | 36.8857 | 0.7601 | 1 | 1 |
37,712 | 3.72407 | 2.04499 | 1.58348 | 1.8719 | 71.41 | -0.2432 | 0.009 | 0.2523 | 827.8833 | 0.127568 | -400.677606 | -400.671966 | -400.671022 | -400.707243 | 24.34 | C1C2C3C4OC=NC13C24 | C1=NC23CC4C2C(O1)C43 | false | C1CC2C3C4CC3(C1)C24 | C1=NC23CC4C2C(O1)C43 | 121.139 | 31.183 | 0.4318 | 2 | 0 |
49,208 | 4.36574 | 1.03753 | 0.86761 | 2.1578 | 75.83 | -0.2623 | -0.0709 | 0.1915 | 1,270.3664 | 0.124518 | -437.916383 | -437.908261 | -437.907316 | -437.949992 | 29.337 | N=C1CC=C(CO1)C=O | N=C1CC=C(C=O)CO1 | false | CCC1CCC(C)CC1 | N=C1CC=CCO1 | 125.127 | 32.4427 | 0.50927 | 3 | 1 |
63,840 | 2.81746 | 1.48221 | 1.21765 | 1.5146 | 72.84 | -0.2565 | 0.0218 | 0.2783 | 1,061.7714 | 0.146815 | -439.070712 | -439.062429 | -439.061485 | -439.103419 | 32.249 | CC1(O)CC2OC(=N)C12 | CC1(O)CC2OC(=N)C21 | false | CC1CC2CC(C)(C)C12 | N=C1OC2CCC12 | 127.143 | 31.3305 | 0.13337 | 3 | 2 |
36,570 | 2.80458 | 1.08827 | 0.81254 | 4.2443 | 76.16 | -0.262 | -0.0062 | 0.2558 | 1,334.4722 | 0.109603 | -379.582984 | -379.573251 | -379.572307 | -379.619029 | 34.238 | C#CCNC(C#C)C#N | C#CCNC(C#C)C#N | true | CCCCC(CC)CC | 118.139 | 35.0697 | -0.26542 | 2 | 1 | |
28,452 | 3.09167 | 1.33166 | 0.94168 | 1.092 | 83.95 | -0.2225 | -0.0143 | 0.2082 | 1,243.4154 | 0.147641 | -402.025356 | -402.016513 | -402.015569 | -402.058954 | 32.874 | CC1=CN=C(C)C(O)=C1 | Cc1cnc(C)c(O)c1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 123.155 | 35.3758 | 1.40404 | 2 | 1 |
77,725 | 2.73013 | 1.61435 | 1.47358 | 1.2286 | 74.18 | -0.2342 | 0.0508 | 0.285 | 997.9466 | 0.160507 | -422.96966 | -422.962035 | -422.96109 | -423.00134 | 30.177 | CC1C23COC12COC3 | CC1C23COCC12OC3 | false | CC1C23CCCC12CC3 | C1OCC23CC12CO3 | 126.155 | 31.099 | 0.4217 | 2 | 0 |
70,272 | 3.73156 | 1.02015 | 0.90815 | 1.8417 | 79.77 | -0.2483 | -0.0258 | 0.2224 | 1,322.0159 | 0.171252 | -403.155417 | -403.146786 | -403.145841 | -403.188976 | 32.77 | CC12CC(CC1N2)C=O | CC12CC(C=O)CC1N2 | false | CCC1CC2CC2(C)C1 | C1CC2NC2C1 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
98,272 | 2.98677 | 0.95259 | 0.86498 | 3.5098 | 84.45 | -0.2239 | 0.0666 | 0.2905 | 1,505.6474 | 0.203794 | -421.648575 | -421.636937 | -421.635993 | -421.686064 | 40.715 | CNC(=O)N(C)C(C)C | CNC(=O)N(C)C(C)C | true | CCC(C)C(C)C(C)C | 130.191 | 37.3547 | 0.666 | 1 | 1 | |
96,135 | 2.46417 | 1.63041 | 1.22868 | 1.5562 | 84.28 | -0.2372 | 0.0802 | 0.3174 | 1,132.9441 | 0.208749 | -388.298694 | -388.290621 | -388.289676 | -388.33077 | 33.143 | CC1CCCC2CC1O2 | CC1CCCC2CC1O2 | true | CC1CCCC2CC1C2 | C1CCC2CC(C1)O2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
17,726 | 4.52289 | 2.58629 | 2.08538 | 1.4502 | 67.4 | -0.2159 | 0.0589 | 0.2747 | 683.1408 | 0.133648 | -342.645553 | -342.640228 | -342.639283 | -342.674556 | 22.857 | C1CC23NC4C2N1C34 | C1CC23NC4C2N1C43 | false | C1CC23CC4C2C1C43 | C1CC23NC4C2N1C43 | 108.144 | 28.5537 | -0.8329 | 2 | 1 |
61,095 | 3.84504 | 0.76652 | 0.66281 | 3.2262 | 70.72 | -0.2896 | -0.0448 | 0.2448 | 1,596.1719 | 0.110047 | -453.975911 | -453.966404 | -453.965459 | -454.011489 | 31.859 | CC(N=COC=O)C#N | CC(C#N)N=COC=O | false | CCCCCC(C)CC | 126.115 | 30.716 | 0.09978 | 4 | 0 | |
56,576 | 2.3415 | 1.18808 | 0.87515 | 4.9159 | 82.62 | -0.2489 | 0.0336 | 0.2825 | 1,375.5176 | 0.182248 | -383.26072 | -383.25076 | -383.249816 | -383.296205 | 36.369 | CC(C#N)C(C)C1CN1 | CC(C#N)C(C)C1CN1 | true | CCC(C)C(C)C1CC1 | C1CN1 | 124.187 | 35.7317 | 0.75398 | 2 | 1 |
121,280 | 3.97766 | 0.90574 | 0.81608 | 3.4442 | 75.32 | -0.2394 | 0.0712 | 0.3106 | 1,435.3112 | 0.171976 | -440.253819 | -440.245107 | -440.244163 | -440.287779 | 32.557 | OCCC1OCC2NC12 | OCCC1OCC2NC21 | false | CCCC1CCC2CC12 | C1OCC2NC12 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
127,276 | 6.62552 | 0.82901 | 0.75536 | 3.2066 | 76.27 | -0.2317 | 0.0063 | 0.238 | 1,464.8607 | 0.124906 | -434.07322 | -434.064623 | -434.063679 | -434.107901 | 29.838 | CN1C=C(OC=N)C=N1 | Cn1cc(OC=N)cn1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 125.131 | 32.6197 | 0.40597 | 4 | 1 |
90,011 | 2.96546 | 1.37169 | 1.10988 | 1.3473 | 76.54 | -0.2337 | 0.0155 | 0.2491 | 1,143.2281 | 0.160235 | -419.188337 | -419.179985 | -419.179041 | -419.221329 | 31.939 | CC1CC2(COC2=N)N1 | CC1CC2(COC2=N)N1 | true | CC1CC2(CCC2C)C1 | N=C1OCC12CCN2 | 126.159 | 33.6244 | 0.11447 | 3 | 2 |
29,274 | 5.68265 | 0.93218 | 0.84968 | 2.2031 | 78.04 | -0.2168 | 0.0057 | 0.2225 | 1,365.5006 | 0.135805 | -421.835479 | -421.827255 | -421.826311 | -421.868887 | 30.1 | CC1=COC(=C1)C1CO1 | Cc1coc(C2CO2)c1 | false | CC1CCC(C2CC2)C1 | c1coc(C2CO2)c1 | 124.139 | 32.138 | 1.65932 | 2 | 0 |
42,824 | 2.47785 | 1.81359 | 1.63202 | 2.9689 | 77.68 | -0.2338 | -0.0105 | 0.2233 | 942.9265 | 0.162174 | -385.893588 | -385.886636 | -385.885692 | -385.92463 | 28.862 | O=C1C2CC1C1CC1C2 | O=C1C2CC3CC3C1C2 | false | CC1C2CC3CC3C1C2 | O=C1C2CC3CC3C1C2 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
89,294 | 2.02676 | 1.78901 | 1.12511 | 3.396 | 73.57 | -0.2161 | -0.0209 | 0.1952 | 1,113.3761 | 0.145386 | -439.050273 | -439.041487 | -439.040542 | -439.083659 | 32.954 | CN1CC2(O)CC(=O)C12 | CN1CC2(O)CC(=O)C12 | true | CC1CC2(C)CC(C)C12 | O=C1CC2CNC12 | 127.143 | 30.9918 | -0.9957 | 3 | 1 |
12,538 | 3.4073 | 1.83864 | 1.26687 | 2.0229 | 65.44 | -0.2448 | 0.0153 | 0.2602 | 935.9791 | 0.143567 | -400.997253 | -400.989668 | -400.988723 | -401.029319 | 28.255 | OC1CCN=COC1 | OC1CCN=COC1 | true | CC1CCCCCC1 | C1=NCCCCO1 | 115.132 | 29.9348 | -0.2041 | 3 | 1 |
108,217 | 2.20722 | 1.47738 | 1.16157 | 3.0024 | 78.92 | -0.2356 | 0.0593 | 0.2948 | 1,172.4965 | 0.181407 | -424.192186 | -424.182548 | -424.181603 | -424.226422 | 36.47 | CC12CCC1(CO)C2O | CC12CCC1(CO)C2O | true | CCC12CCC1(C)C2C | C1CC2CC12 | 128.171 | 32.8666 | 0.1397 | 2 | 2 |
113,509 | 3.83624 | 0.97316 | 0.87015 | 4.4301 | 69.92 | -0.2727 | -0.0147 | 0.2581 | 1,354.538 | 0.134488 | -458.966256 | -458.957604 | -458.95666 | -459.000192 | 31.047 | CCC1OC11COC1=O | CCC1OC12COC2=O | false | CCC1CC12CCC2C | O=C1OCC12CO2 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
31,343 | 3.83582 | 1.19575 | 0.9494 | 5.2159 | 76.36 | -0.218 | 0.0316 | 0.2496 | 1,213.3113 | 0.138379 | -418.003763 | -417.995875 | -417.994931 | -418.037162 | 28.938 | OCC1=C2CCN2C=N1 | OCc1ncn2c1CC2 | false | CCC1CCC2CCC12 | c1ncn2c1CC2 | 124.143 | 31.8538 | -0.0685 | 3 | 1 |
30,995 | 2.00417 | 1.2097 | 0.75737 | 1.2176 | 67.68 | -0.2687 | -0.0637 | 0.205 | 1,432.7796 | 0.109334 | -491.155079 | -491.144696 | -491.143752 | -491.192031 | 34.743 | [NH3+]CC1=C([O-])NC(=O)O1 | [NH3+]Cc1oc(=O)[nH]c1[O-] | false | CCC1CC(C)CC1C | O=c1[nH]cco1 | 130.103 | 25.3668 | -2.2166 | 3 | 2 |
26,735 | 3.44724 | 1.28254 | 0.94022 | 3.868 | 71 | -0.2175 | -0.0433 | 0.1741 | 1,177.7054 | 0.112023 | -454.00039 | -453.991698 | -453.990753 | -454.034064 | 30.511 | CC1=C(O)N(C=O)C=N1 | Cc1ncn(C=O)c1O | false | CCC1CCC(C)C1C | c1c[nH]cn1 | 126.115 | 30.7773 | -0.06458 | 4 | 1 |
54,832 | 2.86469 | 1.38963 | 1.0619 | 3.2117 | 77.55 | -0.228 | 0.0434 | 0.2714 | 1,167.2121 | 0.159096 | -419.208788 | -419.199906 | -419.198962 | -419.242245 | 33.85 | CC12CCC1N2C(N)=O | CC12CCC1N2C(N)=O | true | CC(C)C1C2CCC21C | C1CC2NC12 | 126.159 | 32.8494 | 0.3018 | 1 | 1 |
94,467 | 2.56401 | 1.38866 | 1.18085 | 1.3531 | 84.42 | -0.2492 | 0.0657 | 0.3148 | 1,183.5531 | 0.20785 | -388.297722 | -388.289054 | -388.28811 | -388.331077 | 34.48 | OC1CCC11CCCC1 | OC1CCC12CCCC2 | false | CC1CCC12CCCC2 | C1CCC2(C1)CCC2 | 126.199 | 36.1418 | 1.7015 | 1 | 1 |
102,487 | 2.28608 | 1.04578 | 0.79853 | 2.0798 | 69.19 | -0.2621 | -0.039 | 0.2231 | 1,448.047 | 0.155713 | -497.289079 | -497.278469 | -497.277525 | -497.326034 | 36.587 | COC(CO)C(=O)CO | COC(CO)C(=O)CO | true | CCC(C)C(CC)CC | 134.131 | 29.9756 | -1.4449 | 4 | 2 | |
2,654 | 19.87806 | 0.88634 | 0.87093 | 2.6389 | 59.58 | -0.2611 | -0.0407 | 0.2204 | 1,261.2558 | 0.109902 | -361.706503 | -361.698175 | -361.697231 | -361.740878 | 26.558 | CN=COCC=O | CN=COCC=O | true | CCCCCCC | 101.105 | 26.432 | -0.14 | 3 | 0 | |
40,547 | 3.8275 | 1.30004 | 1.08091 | 2.2459 | 78.52 | -0.2317 | 0.0137 | 0.2454 | 1,133.4424 | 0.150179 | -398.081002 | -398.073571 | -398.072626 | -398.113192 | 28.825 | C1CN1C1=NCC2NC12 | C1N=C(N2CC2)C2NC12 | false | C1CC1C1CCC2CC21 | C1N=C(N2CC2)C2NC12 | 123.159 | 34.5867 | -0.9455 | 3 | 1 |
119,518 | 3.99898 | 0.95461 | 0.88377 | 3.0666 | 74.64 | -0.2284 | 0.0649 | 0.2933 | 1,354.558 | 0.157885 | -422.9401 | -422.931538 | -422.930594 | -422.973867 | 32.553 | OCCC12OC1C1CC21 | OCCC12OC1C1CC12 | false | CCCC12CC1C1CC12 | C1C2C1C1OC21 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
35,850 | 3.21672 | 1.20804 | 0.91719 | 4.7563 | 78.51 | -0.2604 | 0.0009 | 0.2613 | 1,242.7931 | 0.148798 | -401.957804 | -401.949534 | -401.94859 | -401.991246 | 30.835 | N#CC1CCC=CCO1 | N#CC1CCC=CCO1 | true | CCC1CCCCCC1 | C1=CCOCCC1 | 123.155 | 33.727 | 1.24518 | 2 | 0 |
105,504 | 2.01421 | 1.64945 | 1.10947 | 6.0469 | 74.51 | -0.2454 | 0.0293 | 0.2747 | 1,158.9708 | 0.172208 | -440.311867 | -440.302988 | -440.302044 | -440.345608 | 33.676 | [NH3+]CC1(CCC1)C([O-])=O | [NH3+]CC1(C(=O)[O-])CCC1 | false | CCC1(C(C)C)CCC1 | C1CCC1 | 129.159 | 29.0461 | -1.8515 | 2 | 1 |
52,979 | 5.07601 | 0.90074 | 0.8448 | 3.6133 | 76.5 | -0.2342 | 0.0078 | 0.242 | 1,374.3386 | 0.109499 | -420.500302 | -420.492067 | -420.491123 | -420.534738 | 29.842 | CC#CC12OC1C1OC21 | CC#CC12OC1C1OC12 | false | CCCC12CC1C1CC12 | O1C2C1C1OC21 | 122.123 | 29.715 | -0.0717 | 2 | 0 |
122,550 | 4.8639 | 0.65424 | 0.63077 | 1.7421 | 86.04 | -0.2488 | 0.0879 | 0.3367 | 1,872.4885 | 0.204928 | -388.259477 | -388.249851 | -388.248907 | -388.294932 | 35.645 | CCCCC1CC2OC12 | CCCCC1CC2OC12 | true | CCCCC1CC2CC12 | C1CC2OC12 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
6,018 | 2.63218 | 1.72298 | 1.37302 | 1.1489 | 76.45 | -0.2622 | 0.0366 | 0.2988 | 1,022.1972 | 0.173054 | -348.977724 | -348.967724 | -348.96678 | -349.011409 | 37.659 | CC(C)C(C)(O)C#C | C#CC(C)(O)C(C)C | false | CCC(C)(C)C(C)C | 112.172 | 34.2948 | 1.0266 | 1 | 1 | |
46,855 | 2.55837 | 1.80755 | 1.24191 | 5.7918 | 68.45 | -0.2399 | -0.0585 | 0.1814 | 982.4146 | 0.113715 | -453.940796 | -453.933248 | -453.932304 | -453.973193 | 28.3 | N=C1NCC2OC2C1=O | N=C1NCC2OC2C1=O | true | CC1CCC2CC2C1C | N=C1NCC2OC2C1=O | 126.115 | 29.3974 | -1.09663 | 3 | 2 |
82,238 | 2.44497 | 1.9285 | 1.40374 | 1.4371 | 76.52 | -0.2283 | 0.0617 | 0.29 | 992.0914 | 0.173159 | -403.106296 | -403.0988 | -403.097856 | -403.138067 | 30.139 | CC1C2COC2C2CN12 | CC1C2COC2C2CN12 | true | CC1C2CCC2C2CC12 | C1OC2C1CN1CC21 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
46,534 | 4.18041 | 1.13546 | 1.04873 | 1.9227 | 69.87 | -0.237 | 0.0521 | 0.2891 | 1,152.0331 | 0.137681 | -455.138968 | -455.131243 | -455.130299 | -455.171773 | 29.031 | N=C1NC2(COC2)CO1 | N=C1NC2(COC2)CO1 | true | CC1CCC2(CCC2)C1 | N=C1NC2(COC2)CO1 | 128.131 | 30.3644 | -0.69003 | 3 | 2 |
19,030 | 4.30169 | 2.3606 | 2.02423 | 4.145 | 61.58 | -0.261 | 0.0226 | 0.2836 | 690.3513 | 0.109842 | -378.687037 | -378.681561 | -378.680617 | -378.716496 | 22.201 | N=C1OC2CC3C2N13 | N=C1OC2CC3C2N13 | true | CC1CC2CC3C1C23 | N=C1OC2CC3C2N13 | 110.116 | 26.6317 | -0.22353 | 2 | 1 |
57,033 | 2.47131 | 1.36084 | 0.91956 | 2.7494 | 71.42 | -0.2493 | 0.0255 | 0.2748 | 1,211.9712 | 0.122462 | -437.859179 | -437.849945 | -437.849001 | -437.893767 | 33.059 | OC(C#C)C1CNC1=O | C#CC(O)C1CNC1=O | false | CCC(C)C1CCC1C | O=C1CCN1 | 125.127 | 31.3395 | -1.2735 | 2 | 2 |
6,230 | 2.03623 | 1.95781 | 1.54354 | 0.0551 | 85.88 | -0.2463 | 0.0792 | 0.3255 | 1,064.6978 | 0.220178 | -314.275175 | -314.264488 | -314.263544 | -314.309605 | 39.638 | CC1C(C)(C)C1(C)C | CC1C(C)(C)C1(C)C | true | CC1C(C)(C)C1(C)C | C1CC1 | 112.216 | 36.726 | 2.6885 | 0 | 0 |
61,279 | 2.10648 | 1.15637 | 0.86359 | 1.7374 | 77.64 | -0.265 | 0.0169 | 0.2819 | 1,405.6156 | 0.15487 | -423.040582 | -423.029864 | -423.02892 | -423.077844 | 37.251 | CC(CC#C)OC(C)=O | C#CCC(C)OC(C)=O | false | CCCC(C)CC(C)C | 126.155 | 34.678 | 0.9613 | 2 | 0 | |
25,451 | 7.20689 | 0.87785 | 0.78254 | 4.8646 | 71.17 | -0.2592 | -0.0794 | 0.1798 | 1,325.595 | 0.089642 | -452.804293 | -452.796797 | -452.795853 | -452.836849 | 26.321 | O=CN1C=NC(C=O)=C1 | O=Cc1cn(C=O)cn1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 124.099 | 29.763 | -0.2661 | 4 | 0 |
8,821 | 2.81385 | 1.62001 | 1.09467 | 3.0037 | 71.82 | -0.2429 | 0.0308 | 0.2737 | 1,091.2571 | 0.139895 | -363.867661 | -363.858131 | -363.857187 | -363.902623 | 33.263 | CNC(=O)C(C)C#C | C#CC(C)C(=O)NC | false | CCC(C)C(C)CC | 111.144 | 32.0637 | 0.0017 | 1 | 1 | |
9,568 | 4.74236 | 1.30916 | 1.21362 | 1.733 | 72.04 | -0.2577 | 0.0017 | 0.2594 | 1,002.3908 | 0.102893 | -345.313146 | -345.304745 | -345.3038 | -345.345616 | 30.855 | CC1(OC1C#C)C#C | C#CC1OC1(C)C#C | false | CCC1CC1(C)CC | C1CO1 | 106.124 | 30.944 | 0.4103 | 1 | 0 |
59,197 | 2.84231 | 1.07023 | 1.0412 | 1.6944 | 78.88 | -0.2379 | 0.0629 | 0.3007 | 1,308.0551 | 0.180649 | -424.156463 | -424.147162 | -424.146218 | -424.190405 | 35.464 | CC(C)C1C2OC1C2O | CC(C)C1C2OC1C2O | true | CC(C)C1C2CC1C2C | C1C2CC1O2 | 128.171 | 32.9958 | 0.4005 | 2 | 1 |
57,396 | 2.90852 | 1.11638 | 0.99362 | 1.8509 | 87.87 | -0.224 | 0.0252 | 0.2492 | 1,337.5805 | 0.204352 | -388.303333 | -388.293311 | -388.292366 | -388.338517 | 37.539 | CC(C)(C)C1=CCOC1 | CC(C)(C)C1=CCOC1 | true | CC(C)(C)C1CCCC1 | C1=CCOC1 | 126.199 | 38.357 | 1.9891 | 1 | 0 |
126,715 | 5.47751 | 0.87209 | 0.80617 | 7.2395 | 75.63 | -0.2527 | -0.0492 | 0.2035 | 1,410.1762 | 0.124327 | -434.079121 | -434.070687 | -434.069743 | -434.113356 | 29.489 | CCN1C=C(C=O)N=N1 | CCn1cc(C=O)nn1 | false | CCC1CCC(CC)C1 | c1c[nH]nn1 | 125.131 | 31.0835 | 0.1105 | 4 | 0 |
132,110 | 3.17025 | 1.41008 | 0.97659 | 6.8581 | 66.33 | -0.2167 | -0.0453 | 0.1715 | 1,077.9642 | 0.090141 | -494.088673 | -494.081197 | -494.080253 | -494.120598 | 28.355 | NC1=C(F)C=NC(=O)N1 | Nc1[nH]c(=O)ncc1F | false | CC1CCC(C)C(C)C1 | O=c1nccc[nH]1 | 129.094 | 29.2281 | -0.5088 | 3 | 2 |
91,969 | 2.45247 | 1.72771 | 1.38817 | 2.6687 | 74.91 | -0.2236 | 0.0597 | 0.2833 | 1,006.2742 | 0.161086 | -419.150847 | -419.143096 | -419.142152 | -419.182736 | 31.107 | OC1CN2CC2C11CN1 | OC1CN2CC2C12CN2 | false | CC1CC2CC2C12CC2 | C1CC2(CN2)C2CN12 | 126.159 | 32.1015 | -1.6129 | 3 | 2 |
60,263 | 3.72058 | 0.8658 | 0.80126 | 0.9579 | 88.93 | -0.2384 | 0.0242 | 0.2626 | 1,567.3559 | 0.204933 | -388.304695 | -388.294852 | -388.293908 | -388.340284 | 36.589 | CC(C)OC1CCC=C1 | CC(C)OC1C=CCC1 | false | CC(C)CC1CCCC1 | C1=CCCC1 | 126.199 | 38.383 | 2.13 | 1 | 0 |
40,593 | 4.94617 | 1.18023 | 1.12739 | 1.8299 | 75.02 | -0.2231 | 0.0811 | 0.3043 | 1,106.7273 | 0.147898 | -401.806505 | -401.799465 | -401.798521 | -401.838211 | 28.121 | C1CN1C1C2C3OC2C13 | C1CN1C1C2C3OC2C31 | false | C1CC1C1C2C3CC2C31 | C1CN1C1C2C3OC2C31 | 123.155 | 31.002 | -0.3024 | 2 | 0 |
55,919 | 4.2187 | 0.90963 | 0.82732 | 3.6399 | 78.59 | -0.2297 | -0.015 | 0.2147 | 1,434.8396 | 0.169706 | -403.121384 | -403.112247 | -403.111303 | -403.156695 | 33.266 | CC(=O)CC1CN2CC12 | CC(=O)CC1CN2CC12 | true | CC(C)CC1CC2CC12 | C1CN2CC12 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
59,631 | 3.30522 | 1.04277 | 0.83909 | 1.0242 | 84.21 | -0.2389 | 0.0301 | 0.269 | 1,448.0167 | 0.193548 | -404.387781 | -404.377884 | -404.376939 | -404.422761 | 36.274 | CC(C)C1COC(C)=N1 | CC1=NC(C(C)C)CO1 | false | CC1CCC(C(C)C)C1 | C1=NCCO1 | 127.187 | 37.687 | 1.4596 | 2 | 0 |
116,116 | 2.57471 | 1.31156 | 0.91009 | 5.0694 | 68.92 | -0.2571 | 0.0506 | 0.3077 | 1,249.1254 | 0.149364 | -476.271291 | -476.262722 | -476.261777 | -476.305056 | 31.598 | OCC1CCNC(=O)O1 | O=C1NCCC(CO)O1 | false | CCC1CCCC(C)C1 | O=C1NCCCO1 | 131.131 | 29.9745 | -0.5228 | 3 | 2 |
119,561 | 2.80172 | 0.99588 | 0.8539 | 1.1688 | 85.86 | -0.2443 | 0.0802 | 0.3245 | 1,459.5839 | 0.205104 | -388.262504 | -388.252664 | -388.25172 | -388.297414 | 37.021 | CC1CC2CC12CCO | CC1CC2CC12CCO | true | CCCC12CC1CC2C | C1CC2CC12 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
114,776 | 3.506 | 1.32428 | 1.2527 | 0.6109 | 77.37 | -0.2297 | 0.0796 | 0.3093 | 1,102.9345 | 0.17252 | -403.102237 | -403.094569 | -403.093625 | -403.134459 | 30.44 | CCC1OC2CN3C2C13 | CCC1OC2CN3C1C23 | false | CCC1CC2CC3C1C23 | C1OC2CN3C1C23 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
107,572 | 3.31292 | 1.26928 | 1.05413 | 2.347 | 79.36 | -0.2413 | 0.0172 | 0.2585 | 1,180.7482 | 0.173164 | -403.139072 | -403.130834 | -403.12989 | -403.171964 | 32.198 | OCC12CC=CCC1N2 | OCC12CC=CCC1N2 | true | CCC12CCCCC1C2 | C1=CCC2NC2C1 | 125.171 | 35.1145 | 0.0393 | 2 | 2 |
90,918 | 3.52138 | 1.4445 | 1.37547 | 2.5353 | 75.34 | -0.2334 | 0.0467 | 0.2801 | 1,015.7607 | 0.159954 | -422.907911 | -422.900663 | -422.899719 | -422.939133 | 29.853 | CC1OC2C3CC12CO3 | CC1OC2C3CC12CO3 | true | CC1CC2C3CCC12C3 | C1OC2CC13COC23 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
35,536 | 4.33971 | 1.05267 | 0.95554 | 4.5949 | 83.47 | -0.2485 | -0.0031 | 0.2454 | 1,245.9973 | 0.149599 | -364.813796 | -364.806178 | -364.805234 | -364.846108 | 29.628 | N#CC1CC2CCC2=C1 | N#CC1C=C2CCC2C1 | false | CCC1CC2CCC2C1 | C1=C2CCC2CC1 | 119.167 | 34.527 | 1.86628 | 1 | 0 |
75,787 | 2.29546 | 1.3241 | 1.21833 | 2.6164 | 73.81 | -0.2598 | -0.0438 | 0.216 | 1,146.1205 | 0.144698 | -439.101738 | -439.092237 | -439.091293 | -439.136449 | 34.121 | CC1C(=N)OC1(C)C=O | CC1C(=N)OC1(C)C=O | true | CCC1(C)CC(C)C1C | N=C1CCO1 | 127.143 | 32.4447 | 0.58757 | 3 | 1 |
47,803 | 2.15568 | 1.97543 | 1.2298 | 3.2869 | 75.45 | -0.2416 | -0.0152 | 0.2264 | 1,047.547 | 0.160637 | -423.032896 | -423.025153 | -423.024209 | -423.065085 | 30.514 | O=C1CCCOC2CC12 | O=C1CCCOC2CC12 | true | CC1CCCCC2CC12 | O=C1CCCOC2CC12 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
119,577 | 2.92445 | 1.09821 | 0.93307 | 2.4762 | 79.96 | -0.248 | 0.073 | 0.3209 | 1,350.9994 | 0.181442 | -424.182657 | -424.173144 | -424.172199 | -424.217544 | 35.033 | COCC12CC1CC2O | COCC12CC1CC2O | true | CCCC12CC1CC2C | C1CC2CC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
35,012 | 2.90025 | 1.31993 | 1.0994 | 3.7497 | 78.32 | -0.2415 | -0.0029 | 0.2387 | 1,105.2913 | 0.112423 | -379.594851 | -379.586835 | -379.585891 | -379.62745 | 30.225 | C#CC1C2CNC12C#N | C#CC1C2CNC12C#N | true | CCC1C2CCC12CC | C1NC2CC12 | 118.139 | 32.1597 | -0.26882 | 2 | 1 |
64,174 | 2.19172 | 1.50871 | 1.37571 | 3.3172 | 79.26 | -0.2433 | 0.0245 | 0.2677 | 1,090.7751 | 0.170446 | -399.322885 | -399.313257 | -399.312312 | -399.356403 | 36.922 | CC1(N)CNC1(C)C#N | CC1(N)CNC1(C)C#N | true | CCC1(C)CCC1(C)C | C1CNC1 | 125.175 | 34.6131 | -0.41072 | 3 | 2 |
43,329 | 2.59615 | 1.84408 | 1.22529 | 5.9819 | 69.27 | -0.2389 | -0.0941 | 0.1448 | 968.1379 | 0.102014 | -436.689983 | -436.682897 | -436.681953 | -436.721863 | 26.856 | O=C1C=CC2NC2C1=O | O=C1C=CC2NC2C1=O | true | CC1CCC2CC2C1C | O=C1C=CC2NC2C1=O | 123.111 | 29.8657 | -0.9652 | 3 | 1 |
103,022 | 2.28968 | 1.67977 | 1.15219 | 3.7387 | 79.75 | -0.2541 | 0.0197 | 0.2738 | 1,111.3478 | 0.160224 | -382.013548 | -382.005164 | -382.00422 | -382.046642 | 32.015 | CCC1(C#N)C2CC1N2 | CCC1(C#N)C2CC1N2 | true | CCC1(CC)C2CC1C2 | C1C2CC1N2 | 122.171 | 33.6657 | 0.65048 | 2 | 1 |
102,774 | 2.29018 | 1.22609 | 0.91928 | 4.2257 | 71.49 | -0.2513 | -0.0283 | 0.223 | 1,304.6289 | 0.144543 | -476.228176 | -476.218112 | -476.217168 | -476.263931 | 35.226 | CC(=O)C(CO)OC=N | CC(=O)C(CO)OC=N | true | CCCC(CC)C(C)C | 131.131 | 31.4235 | -0.44003 | 4 | 2 | |
112,061 | 2.17227 | 1.55304 | 0.99459 | 2.7948 | 73.02 | -0.2755 | -0.0077 | 0.2678 | 1,184.8793 | 0.13649 | -418.033705 | -418.025104 | -418.02416 | -418.067905 | 30.682 | CCC1N=COC1C#N | CCC1N=COC1C#N | true | CCC1CCCC1CC | C1=NCCO1 | 124.143 | 33.057 | 0.71568 | 3 | 0 |
100,912 | 2.15508 | 0.9961 | 0.72905 | 2.78 | 90.12 | -0.2426 | -0.0164 | 0.2262 | 1,659.7717 | 0.225524 | -389.514321 | -389.502521 | -389.501577 | -389.55262 | 41.682 | CCC(C)C(CC)C=O | CCC(C)C(C=O)CC | false | CCC(C)C(CC)CC | 128.215 | 39.3 | 2.2576 | 1 | 0 | |
119,655 | 3.81771 | 1.02369 | 0.93897 | 1.6055 | 82.82 | -0.2272 | 0.0878 | 0.315 | 1,358.3757 | 0.181789 | -387.00781 | -386.999314 | -386.99837 | -387.041419 | 32.747 | CCCC12OC3C1CC23 | CCCC12OC3C1CC32 | false | CCCC12CC3C1CC32 | C1C2C3OC2C13 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
109,257 | 3.55222 | 1.11571 | 0.92846 | 2.2045 | 77.28 | -0.2311 | 0.0317 | 0.2628 | 1,271.7612 | 0.159647 | -423.018637 | -423.010165 | -423.009221 | -423.052061 | 31.833 | OCC1=CCC2OC2C1 | OCC1=CCC2OC2C1 | true | CCC1CCC2CC2C1 | C1=CCC2OC2C1 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
86,253 | 2.93962 | 1.13909 | 0.8784 | 3.2536 | 80.53 | -0.2498 | -0.0595 | 0.1903 | 1,314.8476 | 0.158351 | -423.05286 | -423.043718 | -423.042774 | -423.086907 | 33.745 | CC1CC(O)C=C1C=O | CC1CC(O)C=C1C=O | true | CCC1CC(C)CC1C | C1=CCCC1 | 126.155 | 33.9348 | 0.5124 | 2 | 1 |
49,897 | 2.41051 | 1.78924 | 1.32533 | 5.554 | 64.61 | -0.2348 | -0.0424 | 0.1924 | 956.925 | 0.101133 | -473.872847 | -473.865227 | -473.864283 | -473.905503 | 27.818 | O=CC1OC(=O)NC=C1 | O=CC1C=CNC(=O)O1 | false | CCC1CCCC(C)C1 | O=C1NC=CCO1 | 127.099 | 28.6087 | -0.1926 | 3 | 1 |
12,024 | 3.85127 | 1.24245 | 1.18111 | 1.3308 | 76.15 | -0.2446 | 0.0779 | 0.3225 | 1,129.5769 | 0.175566 | -348.976734 | -348.967993 | -348.967049 | -349.009895 | 33.393 | CC1(O)CC1C1CC1 | CC1(O)CC1C1CC1 | true | CC1(C)CC1C1CC1 | C1CC1C1CC1 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
76,584 | 3.34849 | 0.81061 | 0.77155 | 4.5077 | 90.05 | -0.2441 | -0.0472 | 0.1968 | 1,514.301 | 0.134475 | -380.829776 | -380.820263 | -380.819319 | -380.86461 | 33.696 | CC1C(C#CC#N)N1C | CC1C(C#CC#N)N1C | true | CCCCC1C(C)C1C | C1CN1 | 120.155 | 34.402 | 0.21588 | 2 | 0 |
128,051 | 4.37055 | 1.07213 | 0.86566 | 0.7106 | 75.31 | -0.2298 | -0.0463 | 0.1835 | 1,289.028 | 0.1249 | -434.066949 | -434.058169 | -434.057224 | -434.102069 | 30.516 | CNC(=N)C1=CC=NO1 | CNC(=N)c1ccno1 | false | CCC(C)C1CCCC1 | c1cnoc1 | 125.131 | 32.3914 | 0.21937 | 3 | 2 |
11,242 | 5.1591 | 1.17938 | 1.00889 | 3.0313 | 75.36 | -0.239 | -0.0177 | 0.2213 | 1,159.3606 | 0.153215 | -347.836752 | -347.828585 | -347.827641 | -347.869922 | 29.63 | CC1=CCC(C1)C=O | CC1=CCC(C=O)C1 | false | CCC1CCC(C)C1 | C1=CCCC1 | 110.156 | 32.545 | 1.5416 | 1 | 0 |
7,036 | 5.99179 | 0.96539 | 0.89897 | 4.2733 | 58.44 | -0.2588 | -0.0507 | 0.2081 | 1,208.3499 | 0.093024 | -435.788225 | -435.779879 | -435.778935 | -435.822862 | 27.361 | O=CCC(=O)NC=O | O=CCC(=O)NC=O | true | CCCC(C)CCC | 115.088 | 24.8877 | -1.152 | 3 | 1 | |
42,245 | 3.05735 | 1.20601 | 1.02911 | 4.6375 | 75.68 | -0.2672 | -0.0462 | 0.2209 | 1,146.3368 | 0.099531 | -395.66875 | -395.660217 | -395.659273 | -395.70253 | 30.629 | N=C(C#C)N1CC1C#N | C#CC(=N)N1CC1C#N | false | CCC(C)C1CC1CC | C1CN1 | 119.127 | 32.6667 | -0.19535 | 2 | 1 |
27,138 | 3.32494 | 1.30444 | 0.93689 | 1.5507 | 69.14 | -0.1908 | -0.0034 | 0.1874 | 1,145.4481 | 0.102954 | -470.067915 | -470.060129 | -470.059185 | -470.1005 | 28.723 | OC1=C(NC=O)NC=N1 | O=CNc1[nH]cnc1O | false | CCCC1CCCC1C | c1c[nH]cn1 | 127.103 | 29.9392 | -0.3164 | 3 | 3 |
112,271 | 2.42804 | 1.23277 | 0.90138 | 3.3524 | 72.65 | -0.2519 | 0 | 0.2518 | 1,338.8767 | 0.157402 | -460.181109 | -460.171437 | -460.170493 | -460.216324 | 33.866 | CCC1OC(=O)C1OC | CCC1OC(=O)C1OC | true | CCC1CC(C)C1CC | O=C1CCO1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
112,490 | 3.44048 | 0.97234 | 0.85414 | 5.2808 | 78.16 | -0.2633 | -0.0446 | 0.2187 | 1,384.6357 | 0.146511 | -401.977134 | -401.967923 | -401.966979 | -402.011926 | 32.957 | CCC1CC(C#N)C1=O | CCC1CC(C#N)C1=O | true | CCC1CC(CC)C1C | O=C1CCC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
42,612 | 2.62961 | 1.88151 | 1.36501 | 4.7404 | 69.39 | -0.2463 | -0.0372 | 0.2091 | 926.7935 | 0.11355 | -420.645294 | -420.638644 | -420.6377 | -420.676493 | 26.4 | O=C1C2C3CC(=O)C1C23 | O=C1CC2C3C(=O)C1C23 | false | CC1CC2C3C(C)C1C23 | O=C1CC2C3C(=O)C1C23 | 122.123 | 28.591 | 0.0203 | 2 | 0 |
44,908 | 2.84692 | 1.78679 | 1.55438 | 3.6036 | 68.12 | -0.2415 | -0.0263 | 0.2152 | 893.1237 | 0.127278 | -437.925722 | -437.919176 | -437.918232 | -437.956621 | 26.29 | O=C1CC2CC1N=CO2 | O=C1CC2CC1N=CO2 | true | CC1CC2CCCC1C2 | O=C1CC2CC1N=CO2 | 125.127 | 31.394 | 0.145 | 3 | 0 |
119,720 | 3.45585 | 0.97416 | 0.86837 | 2.6339 | 80.06 | -0.2283 | 0.0797 | 0.3079 | 1,433.8248 | 0.180921 | -424.169159 | -424.159567 | -424.158622 | -424.203997 | 34.788 | COCC12COC1C2C | COCC12COC1C2C | true | CCCC12CCC1C2C | C1OC2CC12 | 128.171 | 33.213 | 0.6677 | 2 | 0 |
8,681 | 2.69506 | 1.62791 | 1.30289 | 3.5812 | 67.8 | -0.2585 | 0.0286 | 0.2871 | 1,020.0981 | 0.152715 | -381.128118 | -381.118624 | -381.11768 | -381.161866 | 34.227 | CCC(N)(CO)C#N | CCC(N)(C#N)CO | false | CCC(C)(CC)CC | 114.148 | 29.9082 | -0.39022 | 3 | 2 | |
95,634 | 2.33981 | 1.60059 | 1.07495 | 3.421 | 71.58 | -0.2576 | 0.0026 | 0.2602 | 1,142.3873 | 0.159805 | -460.205787 | -460.197015 | -460.196071 | -460.239568 | 32.838 | CC1CCOC(=O)C1O | CC1CCOC(=O)C1O | true | CC1CCCC(C)C1C | O=C1CCCCO1 | 130.143 | 30.7468 | -0.0697 | 3 | 1 |
99,962 | 2.22049 | 1.18047 | 1.152 | 2.5705 | 84.39 | -0.2607 | 0.0636 | 0.3243 | 1,297.5653 | 0.224661 | -426.626669 | -426.614802 | -426.613858 | -426.662591 | 45.013 | CC(C)(O)C(C)(C)CO | CC(C)(O)C(C)(C)CO | true | CCC(C)(C)C(C)(C)C | 132.203 | 37.1646 | 0.7758 | 2 | 2 | |
88,826 | 2.82012 | 1.2338 | 0.95784 | 2.4262 | 82.74 | -0.228 | 0.0808 | 0.3088 | 1,299.1432 | 0.193985 | -404.305987 | -404.296733 | -404.295789 | -404.340244 | 35.391 | CC1CN1C1CCC1O | CC1CN1C1CCC1O | true | CC1CCC1C1CC1C | C1CC(N2CC2)C1 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
34,296 | 3.21133 | 1.45355 | 1.28461 | 1.6922 | 80.21 | -0.2541 | 0.0339 | 0.288 | 1,051.6182 | 0.161058 | -385.875097 | -385.867491 | -385.866546 | -385.906917 | 30.897 | C#CC12CCC(CC1)O2 | C#CC12CCC(CC1)O2 | true | CCC12CCC(CC1)C2 | C1CC2CCC1O2 | 122.167 | 34.905 | 1.3312 | 1 | 0 |
94,754 | 3.93765 | 1.14256 | 1.027 | 1.0583 | 83.09 | -0.2424 | 0.0452 | 0.2875 | 1,213.9147 | 0.158732 | -385.857791 | -385.849287 | -385.848343 | -385.890486 | 33.264 | CC1OCC2(CC12)C#C | C#CC12COC(C)C1C2 | false | CCC12CCC(C)C1C2 | C1OCC2CC12 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
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