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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
16,555 | 2.99193 | 2.64542 | 2.15595 | 1.557 | 70.4 | -0.2339 | 0.0128 | 0.2467 | 745.4598 | 0.157693 | -347.818347 | -347.812335 | -347.811391 | -347.847985 | 25.465 | C1CC2OC(C1)C=C2 | C1=CC2CCCC1O2 | false | C1CC2CCC(C1)C2 | C1=CC2CCCC1O2 | 110.156 | 31.652 | 1.4939 | 1 | 0 |
102,566 | 2.13118 | 1.02423 | 0.85321 | 1.7557 | 89.05 | -0.2541 | 0.0747 | 0.3288 | 1,554.4432 | 0.226753 | -389.484891 | -389.473693 | -389.472749 | -389.521936 | 40.532 | CCC(CC)C1OC1C | CCC(CC)C1OC1C | true | CCC(CC)C1CC1C | C1CO1 | 128.215 | 38.407 | 2.2099 | 1 | 0 |
127,031 | 6.39828 | 0.82388 | 0.73999 | 2.8957 | 75.82 | -0.2253 | 0.022 | 0.2472 | 1,554.4515 | 0.147945 | -435.304448 | -435.295145 | -435.294201 | -435.33993 | 32.398 | CCOC1=NNC(C)=N1 | CCOc1n[nH]c(C)n1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 127.147 | 32.2887 | 0.51182 | 3 | 1 |
114,791 | 3.55148 | 1.35222 | 1.27623 | 1.8834 | 69.91 | -0.2371 | 0.0717 | 0.3088 | 1,035.5371 | 0.149606 | -439.024257 | -439.017044 | -439.016099 | -439.056033 | 28.746 | OCC1OC2CN3C2C13 | OCC1OC2CN3C1C23 | false | CCC1CC2CC3C1C23 | C1OC2CN3C1C23 | 127.143 | 30.0288 | -1.1875 | 3 | 1 |
69,164 | 2.13555 | 1.66832 | 1.35683 | 3.8783 | 79.65 | -0.2285 | -0.0135 | 0.215 | 1,080.5211 | 0.168694 | -403.133806 | -403.124355 | -403.123411 | -403.167291 | 35.84 | CC12NC1C(=O)C2(C)C | CC1(C)C(=O)C2NC21C | false | CC1C2CC2(C)C1(C)C | O=C1CC2NC12 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
64,391 | 2.19075 | 1.54538 | 1.14486 | 4.2425 | 78.52 | -0.2811 | 0.036 | 0.3171 | 1,145.4707 | 0.171096 | -403.186609 | -403.177488 | -403.176544 | -403.22093 | 34.803 | CC1(O)CCCC1C#N | CC1(O)CCCC1C#N | true | CCC1CCCC1(C)C | C1CCCC1 | 125.171 | 33.5778 | 1.06108 | 2 | 1 |
104,622 | 2.36585 | 1.3251 | 1.02126 | 2.7074 | 78.06 | -0.254 | 0.0245 | 0.2785 | 1,238.184 | 0.15652 | -422.97394 | -422.964294 | -422.96335 | -423.00876 | 35.776 | CC1CC(CO)(O1)C#C | C#CC1(CO)CC(C)O1 | false | CCC1(CC)CC(C)C1 | C1COC1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
46,870 | 2.52268 | 1.80222 | 1.23911 | 6.7073 | 66.86 | -0.2374 | -0.0564 | 0.181 | 983.7736 | 0.114762 | -453.963827 | -453.956443 | -453.955499 | -453.995978 | 27.873 | O=C1NCC2NC2C1=O | O=C1NCC2NC2C1=O | true | CC1CCC2CC2C1C | O=C1NCC2NC2C1=O | 126.115 | 28.7284 | -1.9743 | 3 | 2 |
130,827 | 4.54181 | 1.06486 | 0.86261 | 4.3721 | 62.86 | -0.259 | -0.1115 | 0.1475 | 1,204.736 | 0.076484 | -472.62062 | -472.61308 | -472.612136 | -472.653921 | 25.862 | O=CC(=O)C1=NOC=C1 | O=CC(=O)c1ccon1 | false | CCC(C)C1CCCC1 | c1cnoc1 | 125.083 | 26.8975 | 0.0562 | 4 | 0 |
97,959 | 5.11124 | 0.5202 | 0.49482 | 1.2865 | 87.95 | -0.2475 | 0.0331 | 0.2805 | 2,285.7282 | 0.168236 | -403.137336 | -403.12633 | -403.125386 | -403.176628 | 37.274 | CCC#CCOC(C)=N | CCC#CCOC(C)=N | true | CCCCCCC(C)C | 125.171 | 37.4197 | 1.41357 | 2 | 1 | |
23,651 | 3.73569 | 1.93004 | 1.28265 | 1.5476 | 63.02 | -0.2623 | -0.0546 | 0.2077 | 875.0608 | 0.096094 | -402.806329 | -402.799721 | -402.798777 | -402.837486 | 24.075 | CC1=CN=CC(F)=N1 | Cc1cncc(F)n1 | false | CC1CCCC(C)C1 | c1cnccn1 | 112.107 | 26.727 | 0.92412 | 2 | 0 |
58,245 | 2.69147 | 1.0803 | 0.84858 | 2.7254 | 81.77 | -0.2514 | 0.06 | 0.3114 | 1,437.9981 | 0.2038 | -425.41315 | -425.402728 | -425.401784 | -425.44833 | 39.555 | CC(C)C(O)C1CC1O | CC(C)C(O)C1CC1O | true | CC(C)C(C)C1CC1C | C1CC1 | 130.187 | 34.9586 | 0.3841 | 2 | 2 |
117,506 | 2.48784 | 0.81157 | 0.63777 | 4.7863 | 82.34 | -0.2679 | 0.0221 | 0.29 | 1,768.7815 | 0.144505 | -401.923156 | -401.912235 | -401.911291 | -401.961814 | 35.867 | COCC(C#N)C#CC | CC#CC(C#N)COC | false | CCCC(CC)CCC | 123.155 | 34.429 | 0.79588 | 2 | 0 | |
98,286 | 2.91216 | 0.91392 | 0.82518 | 2.4102 | 79.01 | -0.2433 | -0.0161 | 0.2272 | 1,509.1416 | 0.179481 | -424.229703 | -424.219241 | -424.218297 | -424.266658 | 36.76 | CCC(=O)C(C)C1CO1 | CCC(=O)C(C)C1CO1 | true | CCC(C)C(C)C1CC1 | C1CO1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
123,152 | 5.61769 | 0.48414 | 0.4606 | 0.2004 | 88.15 | -0.2502 | 0.0854 | 0.3356 | 2,481.0451 | 0.225477 | -426.614478 | -426.602446 | -426.601502 | -426.653334 | 41.246 | COCCOCC(C)C | COCCOCC(C)C | true | CCCCCCC(C)C | 132.203 | 37.533 | 1.3054 | 2 | 0 | |
80,505 | 2.28473 | 1.4628 | 1.24258 | 3.6776 | 74.43 | -0.2608 | -0.0081 | 0.2527 | 1,087.6852 | 0.135625 | -417.971077 | -417.962462 | -417.961518 | -418.004065 | 32.204 | CC1N2CC(O)C12C#N | CC1N2CC(O)C12C#N | true | CCC12C(C)CC1C2C | C1CN2CC12 | 124.143 | 30.5188 | -0.67262 | 3 | 1 |
6,480 | 2.95953 | 1.7886 | 1.4062 | 2.5419 | 71.12 | -0.2464 | 0.0751 | 0.3215 | 977.3314 | 0.175392 | -386.120977 | -386.112216 | -386.111272 | -386.153618 | 33.53 | COC1(C)CC(O)C1 | COC1(C)CC(O)C1 | true | CCC1(C)CC(C)C1 | C1CCC1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
133,578 | 2.64978 | 1.33662 | 1.11255 | 2.1746 | 60.69 | -0.2579 | 0.0365 | 0.2945 | 1,071.629 | 0.096032 | -531.012624 | -531.004302 | -531.003358 | -531.046172 | 30.646 | FC(F)(F)C1CC1C#C | C#CC1CC1C(F)(F)F | false | CCC1CC1C(C)(C)C | C1CC1 | 134.1 | 26.485 | 1.818 | 0 | 0 |
7,398 | 3.04779 | 1.13711 | 1.02586 | 1.8445 | 75.11 | -0.2573 | 0.0677 | 0.325 | 1,297.2355 | 0.197351 | -387.332855 | -387.322303 | -387.321359 | -387.368634 | 37.384 | COCC(O)C(C)C | COCC(O)C(C)C | true | CCCC(C)C(C)C | 118.176 | 32.7208 | 0.6497 | 2 | 1 | |
97,993 | 5.72149 | 0.47967 | 0.46233 | 3.6377 | 86.91 | -0.2422 | 0.0272 | 0.2694 | 2,377.7193 | 0.169428 | -403.156645 | -403.145724 | -403.14478 | -403.195681 | 36.795 | CCC#CCCNC=O | CCC#CCCNC=O | true | CCCCCCCCC | 125.171 | 36.7507 | 0.5359 | 1 | 1 | |
34,018 | 3.03382 | 1.34661 | 1.16032 | 1.9101 | 81.83 | -0.2227 | 0.042 | 0.2647 | 1,130.4721 | 0.15945 | -385.842933 | -385.834767 | -385.833823 | -385.875368 | 32.485 | C#CC12CC1CCCO2 | C#CC12CC1CCCO2 | true | CCC12CCCCC1C2 | C1COC2CC2C1 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
35,388 | 4.15009 | 1.30788 | 1.18878 | 4.8773 | 76.11 | -0.2435 | 0.0297 | 0.2732 | 1,048.4853 | 0.139393 | -380.832207 | -380.825522 | -380.824578 | -380.86341 | 26.958 | N#CC1NC2C3CC2C13 | N#CC1NC2C3CC2C13 | true | CCC1CC2C3CC2C13 | C1NC2C3CC2C13 | 120.155 | 31.4117 | 0.11628 | 2 | 1 |
55,202 | 2.80311 | 1.72045 | 1.41176 | 2.7157 | 66.96 | -0.245 | 0.0194 | 0.2644 | 950.2952 | 0.139172 | -455.188692 | -455.181452 | -455.180508 | -455.219969 | 29.365 | NC1=[NH+]CC(C1)C([O-])=O | NC1=[NH+]CC(C(=O)[O-])C1 | false | CC1CCC(C(C)C)C1 | C1=[NH+]CCC1 | 128.131 | 28.1381 | -3.806 | 3 | 2 |
109,203 | 3.02887 | 1.13575 | 0.96755 | 2.2735 | 74.09 | -0.2478 | -0.0321 | 0.2158 | 1,279.4094 | 0.146731 | -439.116784 | -439.107763 | -439.106819 | -439.151834 | 31.603 | CCC1=NCC(O1)C=O | CCC1=NCC(C=O)O1 | false | CCC1CCC(CC)C1 | C1=NCCO1 | 127.143 | 33.53 | 0.3926 | 3 | 0 |
58,381 | 2.3357 | 1.10095 | 0.80079 | 2.9797 | 77.99 | -0.2486 | -0.0206 | 0.228 | 1,424.8624 | 0.15441 | -422.998328 | -422.987541 | -422.986597 | -423.035128 | 37.934 | CC(O)C(CC#C)C=O | C#CCC(C=O)C(C)O | false | CCCC(CC)C(C)C | 126.155 | 34.6848 | 0.2056 | 2 | 1 | |
95,854 | 2.3664 | 1.32888 | 1.07793 | 1.4917 | 83.95 | -0.2435 | 0.0547 | 0.2982 | 1,234.6032 | 0.182733 | -387.070761 | -387.06178 | -387.060836 | -387.104103 | 34.858 | CC1COCC(C1)C#C | C#CC1COCC(C)C1 | false | CCC1CCCC(C)C1 | C1CCOCC1 | 124.183 | 36.923 | 1.2922 | 1 | 0 |
69,671 | 3.24714 | 1.26985 | 1.16783 | 1.0258 | 86.1 | -0.2091 | 0.0425 | 0.2516 | 1,145.2873 | 0.157746 | -348.646911 | -348.638568 | -348.637623 | -348.679335 | 33.468 | CC12CC1C1C(C#C)C21 | C#CC1C2C3CC3(C)C12 | false | CCC1C2C3CC3(C)C12 | C1C2C1C1CC21 | 118.179 | 35.517 | 1.5216 | 0 | 0 |
30,842 | 2.39444 | 1.39 | 0.92953 | 2.359 | 77.11 | -0.1953 | 0.0353 | 0.2306 | 1,274.5817 | 0.147937 | -435.303285 | -435.293894 | -435.29295 | -435.3375 | 34.215 | CNC1=C(C)N=C(N)O1 | CNc1oc(N)nc1C | false | CCC1CC(C)CC1C | c1cocn1 | 127.147 | 35.1991 | 0.60692 | 4 | 2 |
51,624 | 6.78187 | 0.70514 | 0.69381 | 4.1092 | 75.28 | -0.2532 | 0.007 | 0.2602 | 1,601.3093 | 0.146936 | -439.065176 | -439.056611 | -439.055666 | -439.099588 | 31.268 | O=COC1CC2(CN2)C1 | O=COC1CC2(CN2)C1 | true | CCCC1CC2(CC2)C1 | C1CC2(C1)CN2 | 127.143 | 30.9047 | -0.3362 | 3 | 1 |
60,097 | 3.53413 | 1.03306 | 0.94816 | 1.9267 | 83.18 | -0.2413 | 0.0747 | 0.3161 | 1,359.6174 | 0.193433 | -404.272988 | -404.263821 | -404.262877 | -404.307752 | 34.88 | CC(C)OC12CN(C1)C2 | CC(C)OC12CN(C1)C2 | true | CC(C)CC12CC(C1)C2 | C1C2CN1C2 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
4,806 | 4.64967 | 1.478 | 1.13104 | 2.9629 | 60.15 | -0.2084 | 0.0065 | 0.2148 | 990.1216 | 0.107897 | -415.881975 | -415.87424 | -415.873296 | -415.914537 | 27.62 | NC1=COC(CO)=N1 | Nc1coc(CO)n1 | false | CCC1CCC(C)C1 | c1cocn1 | 114.104 | 26.8382 | -0.2509 | 4 | 2 |
89,895 | 4.12689 | 1.12905 | 1.07523 | 0.9899 | 75.16 | -0.2381 | 0.0745 | 0.3126 | 1,192.9341 | 0.158193 | -422.973025 | -422.964924 | -422.963979 | -423.006024 | 31.301 | CC1CC2(CC3OC23)O1 | CC1CC2(CC3OC32)O1 | false | CC1CC2(C1)CC1CC12 | C1CC2(CC3OC32)O1 | 126.155 | 31.173 | 0.7051 | 2 | 0 |
70,611 | 2.33999 | 1.86542 | 1.32909 | 1.5054 | 82.21 | -0.2262 | 0.0851 | 0.3113 | 1,052.4557 | 0.182981 | -387.07409 | -387.065915 | -387.064971 | -387.106229 | 33.186 | CC12CC1COC21CC1 | CC12CC1COC21CC1 | true | CC12CC1CCC21CC1 | C1OC2(CC2)C2CC12 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
52,844 | 3.20087 | 0.91702 | 0.87855 | 0.1318 | 93.73 | -0.2341 | 0.0227 | 0.2569 | 1,484.3727 | 0.181528 | -349.950103 | -349.940182 | -349.939238 | -349.98607 | 36.113 | CC#CC1(C)CCC=C1 | CC#CC1(C)C=CCC1 | false | CCCC1(C)CCCC1 | C1=CCCC1 | 120.195 | 39.931 | 2.366 | 0 | 0 |
49,606 | 2.89108 | 1.55364 | 1.09668 | 5.2447 | 75.67 | -0.2382 | -0.0144 | 0.2238 | 1,087.8156 | 0.137338 | -418.032135 | -418.024305 | -418.023361 | -418.064941 | 29.431 | N=CN1C2CC2CC1=O | N=CN1C(=O)CC2CC21 | false | CCC1C(C)CC2CC21 | O=C1CC2CC2N1 | 124.143 | 32.1417 | 0.21427 | 2 | 1 |
100,803 | 3.90968 | 0.72707 | 0.70158 | 4.4981 | 76 | -0.275 | 0.03 | 0.305 | 1,635.0109 | 0.168384 | -440.293439 | -440.282591 | -440.281647 | -440.329865 | 38.198 | CC(CO)C(O)CC#N | CC(CO)C(O)CC#N | true | CCCC(C)C(C)CC | 129.159 | 32.4866 | -0.11062 | 3 | 2 | |
119,203 | 1.84771 | 1.36587 | 0.92061 | 3.7668 | 81.45 | -0.2692 | 0.0221 | 0.2914 | 1,364.1797 | 0.168462 | -403.148605 | -403.138419 | -403.137475 | -403.184143 | 36.403 | CCOC1(CC1C)C#N | CCOC1(C#N)CC1C | false | CCCC1(CC)CC1C | C1CC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
60,254 | 2.89271 | 0.92976 | 0.8737 | 2.2821 | 82.65 | -0.2431 | 0.0727 | 0.3158 | 1,501.3448 | 0.202924 | -425.410391 | -425.399784 | -425.39884 | -425.447281 | 38.066 | CC(C)OC1COC1C | CC(C)OC1COC1C | true | CC(C)CC1CCC1C | C1COC1 | 130.187 | 35.423 | 1.1987 | 2 | 0 |
105,139 | 2.44373 | 1.22429 | 0.96107 | 3.778 | 77.81 | -0.2488 | -0.0035 | 0.2453 | 1,236.1964 | 0.123527 | -396.867355 | -396.858046 | -396.857101 | -396.901593 | 33.707 | NCC1(NC1C#C)C#N | C#CC1NC1(C#N)CN | false | CCC1CC1(CC)CC | C1CN1 | 121.143 | 33.1551 | -1.18752 | 3 | 2 |
121,150 | 3.21181 | 0.88019 | 0.76418 | 1.8023 | 86.29 | -0.2227 | 0.0792 | 0.3019 | 1,602.3951 | 0.20454 | -388.262911 | -388.253094 | -388.25215 | -388.298455 | 36.346 | CCCC1COC11CC1 | CCCC1COC12CC2 | false | CCCC1CCC12CC2 | C1CC2(CC2)O1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
124,283 | 2.8418 | 1.57626 | 1.02025 | 3.1201 | 66.32 | -0.2516 | -0.0631 | 0.1885 | 1,080.167 | 0.102027 | -470.039374 | -470.031561 | -470.030617 | -470.072277 | 28.134 | CC(=O)C1=NNN=C1O | CC(=O)c1n[nH]nc1O | false | CC(C)C1CCCC1C | c1cn[nH]n1 | 127.103 | 28.052 | -0.2871 | 4 | 2 |
89,912 | 4.51018 | 0.96308 | 0.93353 | 2.7598 | 78.05 | -0.211 | 0.0253 | 0.2363 | 1,316.3011 | 0.158868 | -419.178463 | -419.169598 | -419.168654 | -419.212582 | 32.812 | CN1CC2(CC12)NC=O | CN1CC2(NC=O)CC12 | false | CCCC12CC(C)C1C2 | C1NC2CC12 | 126.159 | 32.9657 | -0.8111 | 2 | 1 |
58,356 | 2.19891 | 1.28399 | 0.90506 | 2.7013 | 78.88 | -0.2499 | -0.0246 | 0.2253 | 1,347.6778 | 0.179311 | -424.213344 | -424.203078 | -424.202134 | -424.249504 | 36.618 | CC(C)C(C=O)C1CO1 | CC(C)C(C=O)C1CO1 | true | CCC(C(C)C)C1CC1 | C1CO1 | 128.171 | 34.132 | 0.8563 | 2 | 0 |
57,016 | 2.40861 | 1.37083 | 0.91459 | 3.8673 | 78.47 | -0.2445 | 0.0327 | 0.2772 | 1,256.9197 | 0.145972 | -401.936628 | -401.927155 | -401.926211 | -401.971364 | 34.328 | CC(C#C)C1CNC1=O | C#CC(C)C1CNC1=O | false | CCC(C)C1CCC1C | O=C1CCN1 | 123.155 | 34.4967 | 0.0017 | 1 | 1 |
117,850 | 2.49405 | 0.98427 | 0.87038 | 3.0761 | 78.29 | -0.2553 | 0.0491 | 0.3045 | 1,470.2699 | 0.202941 | -462.542164 | -462.530819 | -462.529875 | -462.578609 | 40.756 | COCC(C)(CO)CO | COCC(C)(CO)CO | true | CCCC(C)(CC)CC | 134.175 | 34.1546 | -0.3763 | 3 | 2 | |
52,393 | 6.1213 | 0.54272 | 0.52063 | 3.738 | 80.91 | -0.2451 | -0.018 | 0.2271 | 2,083.8268 | 0.180888 | -424.219873 | -424.209931 | -424.208986 | -424.256896 | 34.253 | O=CCCCC1CCO1 | O=CCCCC1CCO1 | true | CCCCCC1CCC1 | C1COC1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
2,346 | 6.64859 | 1.31016 | 1.19443 | 2.5403 | 61.84 | -0.2544 | 0.0852 | 0.3396 | 1,029.5695 | 0.146178 | -346.82147 | -346.813216 | -346.812271 | -346.854434 | 28.388 | COCC1OC1C | COCC1OC1C | true | CCCC1CC1C | C1CO1 | 102.133 | 26.211 | 0.4201 | 2 | 0 |
120,044 | 4.84444 | 0.87284 | 0.82768 | 1.8639 | 85.41 | -0.2335 | 0.0829 | 0.3163 | 1,491.104 | 0.19512 | -367.148216 | -367.139756 | -367.138812 | -367.18174 | 32.753 | CCCC1C2C3C1CN23 | CCCC1C2CN3C1C23 | false | CCCC1C2CC3C1C23 | C1C2CN3C1C23 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
109,812 | 3.41977 | 0.88604 | 0.80676 | 1.7123 | 88.88 | -0.2193 | 0.0501 | 0.2693 | 1,526.6916 | 0.191193 | -367.14704 | -367.136337 | -367.135393 | -367.183364 | 38.814 | CCC1C(C)N1CC#C | C#CCN1C(C)C1CC | false | CCCC1C(C)C1CC | C1CN1 | 123.199 | 39.08 | 1.1023 | 1 | 0 |
104,793 | 2.39052 | 1.53171 | 1.13897 | 2.7089 | 74.63 | -0.2351 | 0.0741 | 0.3091 | 1,133.9059 | 0.170104 | -440.217054 | -440.20794 | -440.206996 | -440.25092 | 34.263 | COC1(CO)CC2NC12 | COC1(CO)CC2NC21 | false | CCC1(CC)CC2CC21 | C1CC2NC12 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
122,536 | 5.10892 | 0.57699 | 0.55637 | 2.3062 | 77.29 | -0.2579 | 0.0757 | 0.3337 | 2,042.3504 | 0.179741 | -461.324341 | -461.31374 | -461.312796 | -461.361623 | 36.692 | CCOCC1OC1CO | CCOCC1OC1CO | true | CCCCC1CC1CC | C1CO1 | 132.159 | 32.2398 | -0.2174 | 3 | 1 |
79,314 | 4.13526 | 1.23609 | 1.14672 | 1.4651 | 72.86 | -0.2387 | 0.021 | 0.2597 | 1,062.581 | 0.111894 | -420.522845 | -420.515556 | -420.514612 | -420.554449 | 29.024 | OC1C2C3OC1C23C#C | C#CC12C3OC1C2C3O | false | CCC12C3CC1C2C3C | C1C2OC3C1C23 | 122.123 | 29.4238 | -0.6223 | 2 | 1 |
116,772 | 2.89178 | 0.70373 | 0.63418 | 2.7173 | 91.09 | -0.2406 | 0.0329 | 0.2734 | 1,935.9745 | 0.214405 | -405.55961 | -405.548191 | -405.547247 | -405.597226 | 40.589 | CCN=COC(C)CC | CCN=COC(C)CC | true | CCCCCC(C)CC | 129.203 | 39.871 | 1.8497 | 2 | 0 | |
15,483 | 3.6773 | 1.80757 | 1.22116 | 3.5818 | 63.96 | -0.2606 | -0.0814 | 0.1792 | 908.7793 | 0.095932 | -398.6304 | -398.623555 | -398.622611 | -398.661746 | 24.55 | N=C1OCC=C1C=O | N=C1OCC=C1C=O | true | CCC1CCCC1C | N=C1C=CCO1 | 111.1 | 27.8257 | 0.11917 | 3 | 1 |
76,499 | 2.85903 | 1.26744 | 1.11408 | 1.7477 | 86.34 | -0.2209 | 0.0789 | 0.2998 | 1,223.7548 | 0.193832 | -367.154264 | -367.145184 | -367.14424 | -367.187718 | 34.981 | CC1C(C)C11CN2CC12 | CC1C(C)C12CN1CC12 | false | CC1C(C)C12CC1CC12 | C1C2N1CC21CC1 | 123.199 | 36.122 | 0.9564 | 1 | 0 |
69,480 | 4.29386 | 0.86326 | 0.83272 | 4.403 | 75.81 | -0.2566 | 0.0232 | 0.2799 | 1,418.4584 | 0.146286 | -439.042775 | -439.033977 | -439.033033 | -439.077115 | 32.511 | OC12CC1C(C2)OC=N | N=COC1CC2(O)CC12 | false | CCCC1CC2(C)CC12 | C1CC2CC12 | 127.143 | 31.3305 | 0.13337 | 3 | 2 |
21,627 | 5.17326 | 1.42809 | 1.15738 | 3.9879 | 56.07 | -0.2506 | -0.0008 | 0.2499 | 966.868 | 0.096501 | -431.921209 | -431.913883 | -431.912939 | -431.953074 | 26.472 | NC1=NC(CO)=NO1 | Nc1nc(CO)no1 | false | CCC1CCC(C)C1 | c1ncon1 | 115.092 | 24.6332 | -0.8559 | 5 | 2 |
83,854 | 2.13187 | 1.74408 | 1.30127 | 2.4763 | 75.33 | -0.2312 | -0.0087 | 0.2225 | 1,052.3889 | 0.161023 | -423.045144 | -423.037178 | -423.036234 | -423.077566 | 31.373 | OC1C2CCCC(=O)C12 | O=C1CCCC2C(O)C12 | false | CC1CCCC2C(C)C12 | O=C1CCCC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
71,123 | 2.7445 | 1.83561 | 1.55537 | 1.26 | 79.96 | -0.2188 | 0.0798 | 0.2986 | 971.616 | 0.185555 | -387.10775 | -387.100396 | -387.099452 | -387.139001 | 30.821 | CC12CC3C(CC1)C3O2 | CC12CCC3C(C1)C3O2 | false | CC12CCC3C(C1)C3C2 | C1CC2C3CC1OC23 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
36,647 | 5.91805 | 0.74242 | 0.72562 | 2.5962 | 73.92 | -0.2437 | 0.0154 | 0.2591 | 1,520.9012 | 0.136145 | -417.924735 | -417.916626 | -417.915681 | -417.958553 | 29.872 | N#CCNC1C2CC1O2 | N#CCNC1C2CC1O2 | true | CCCCC1C2CC1C2 | C1C2CC1O2 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
43,506 | 3.81778 | 1.1099 | 0.86451 | 1.2017 | 71.38 | -0.2589 | -0.1319 | 0.1269 | 1,196.9271 | 0.077291 | -435.53535 | -435.527856 | -435.526911 | -435.567934 | 26.733 | O=C1CC(=CC1=O)C#N | N#CC1=CC(=O)C(=O)C1 | false | CCC1CC(C)C(C)C1 | O=C1C=CCC1=O | 121.095 | 28.327 | -0.02172 | 3 | 0 |
73,835 | 2.3333 | 1.61522 | 1.08163 | 1.2476 | 89.39 | -0.2103 | 0.0278 | 0.2381 | 1,202.7535 | 0.195482 | -367.216367 | -367.207407 | -367.206463 | -367.24963 | 34.804 | CC1=C(C)C2NC2CC1 | CC1=C(C)C2NC2CC1 | true | CC1CCC2CC2C1C | C1=CC2NC2CC1 | 123.199 | 38.3197 | 1.457 | 1 | 1 |
98,020 | 3.95151 | 0.60735 | 0.55148 | 2.5462 | 84.2 | -0.2588 | -0.0495 | 0.2093 | 2,036.5007 | 0.15523 | -423.018494 | -423.007445 | -423.0065 | -423.056804 | 37.693 | CCC(=O)C#CC(C)O | CCC(=O)C#CC(C)O | true | CCC(C)CCC(C)C | 126.155 | 34.7548 | 0.3497 | 2 | 1 | |
7,817 | 3.22422 | 1.81643 | 1.24247 | 1.6793 | 73.63 | -0.238 | 0.0318 | 0.2698 | 1,017.0915 | 0.166089 | -365.097415 | -365.089258 | -365.088313 | -365.129782 | 30.532 | CC1CCOC(C)=N1 | CC1=NC(C)CCO1 | false | CC1CCCC(C)C1 | C1=NCCCO1 | 113.16 | 33.14 | 1.2136 | 2 | 0 |
25,516 | 5.17912 | 0.97917 | 0.84636 | 3.3481 | 72.46 | -0.267 | -0.0433 | 0.2237 | 1,269.3349 | 0.102346 | -436.758939 | -436.751711 | -436.750767 | -436.791406 | 26.235 | O=COC1=CN=CC=C1 | O=COc1cccnc1 | false | CCCC1CCCCC1 | c1ccncc1 | 123.111 | 30.929 | 0.6168 | 3 | 0 |
55,444 | 3.29697 | 1.0923 | 0.96625 | 3.2351 | 81.29 | -0.2321 | 0.0143 | 0.2463 | 1,290.1287 | 0.172389 | -403.205498 | -403.196363 | -403.195419 | -403.240458 | 33.699 | NC(=O)C1CCCC=C1 | NC(=O)C1C=CCCC1 | false | CC(C)C1CCCCC1 | C1=CCCCC1 | 125.171 | 35.6754 | 0.828 | 1 | 1 |
19,504 | 3.95205 | 1.56972 | 1.55487 | 3.4128 | 70.36 | -0.2297 | -0.0183 | 0.2114 | 884.8361 | 0.131442 | -346.609145 | -346.602363 | -346.601418 | -346.640228 | 26.001 | O=CC1C2CC=CC12 | O=CC1C2C=CCC12 | false | CCC1C2CCCC12 | C1=CC2CC2C1 | 108.14 | 30.291 | 1.0074 | 1 | 0 |
108,556 | 3.35338 | 1.43802 | 1.26674 | 2.0152 | 74.27 | -0.2136 | 0.0779 | 0.2915 | 1,065.9078 | 0.159473 | -422.981446 | -422.973736 | -422.972792 | -423.013655 | 30.3 | CCC12OCC3OC1C23 | CCC12OCC3OC1C32 | false | CCC12CCC3CC1C32 | C1OC2C3OC1C23 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
6,286 | 4.16288 | 1.11476 | 0.91949 | 3.8046 | 70.63 | -0.2469 | 0.048 | 0.295 | 1,248.7336 | 0.150639 | -384.90269 | -384.893255 | -384.892311 | -384.936773 | 34.717 | CC(O)CC(O)C#C | C#CC(O)CC(C)O | false | CCC(C)CC(C)C | 114.144 | 31.1376 | -0.2486 | 2 | 2 | |
33,924 | 3.50095 | 1.35842 | 1.16263 | 2.0677 | 79.54 | -0.2407 | -0.0072 | 0.2335 | 1,074.0437 | 0.136687 | -380.813078 | -380.805324 | -380.80438 | -380.845054 | 30.45 | C#CC12CN1C=NCC2 | C#CC12CCN=CN1C2 | false | CCC12CCCCC1C2 | C1=NCCC2CN12 | 120.155 | 36.246 | 0.106 | 2 | 0 |
131,542 | 2.12616 | 1.7523 | 1.05802 | 3.6048 | 70.93 | -0.2372 | -0.0647 | 0.1725 | 1,071.1296 | 0.10151 | -470.013843 | -470.005728 | -470.004784 | -470.047025 | 29.205 | OC1CNC2=C1N=NO2 | OC1CNc2onnc21 | false | CC1CCC2CCCC12 | C1Cc2nnoc2N1 | 127.103 | 27.7475 | -0.4715 | 5 | 2 |
131,018 | 5.30786 | 0.98567 | 0.8313 | 3.8811 | 66.38 | -0.2732 | -0.0948 | 0.1783 | 1,246.7322 | 0.077897 | -468.84081 | -468.833483 | -468.832539 | -468.873335 | 25.217 | O=CN1C=NC(C=O)=N1 | O=Cc1ncn(C=O)n1 | false | CCC1CCC(CC)C1 | c1nc[nH]n1 | 125.087 | 27.558 | -0.8711 | 5 | 0 |
84,865 | 2.22703 | 1.49505 | 1.11611 | 0.2101 | 92.84 | -0.2314 | 0.0231 | 0.2545 | 1,231.4546 | 0.206492 | -351.168688 | -351.159342 | -351.158398 | -351.202972 | 36.13 | CC1C=CCC=CC1C | CC1C=CCC=CC1C | true | CC1CCCCCC1C | C1=CCCC=CC1 | 122.211 | 41.225 | 2.7747 | 0 | 0 |
110,845 | 2.61778 | 1.48656 | 1.24557 | 1.5033 | 75.33 | -0.207 | 0.0173 | 0.2243 | 1,103.0414 | 0.159761 | -419.196383 | -419.187715 | -419.186771 | -419.229789 | 32.306 | CNC1C2OC(C)=NC12 | CNC1C2N=C(C)OC21 | false | CCC1C2CC(C)CC12 | C1=NC2CC2O1 | 126.159 | 34.6177 | -0.2262 | 3 | 1 |
22,644 | 3.9626 | 0.98818 | 0.79629 | 2.0997 | 88.76 | -0.1924 | -0.0467 | 0.1457 | 1,347.5301 | 0.112104 | -416.745305 | -416.736933 | -416.735989 | -416.778248 | 31.519 | ON=C1CNC(=C1)C#C | C#CC1=CC(=NO)CN1 | false | CCC1CCC(CC)C1 | N=C1C=CNC1 | 122.127 | 34.1402 | -0.0631 | 3 | 2 |
51,639 | 4.79834 | 1.00994 | 0.98484 | 4.5029 | 69.61 | -0.2683 | 0.0044 | 0.2727 | 1,220.3404 | 0.136768 | -458.96529 | -458.957847 | -458.956902 | -458.998122 | 28.012 | O=COC1OC2CC1C2 | O=COC1OC2CC1C2 | true | CCCC1CC2CC1C2 | C1OC2CC1C2 | 128.127 | 28.534 | 0.2943 | 3 | 0 |
89,808 | 3.19929 | 1.35117 | 1.13181 | 1.905 | 74.55 | -0.2502 | 0.0778 | 0.328 | 1,118.8022 | 0.160042 | -423.001769 | -422.993925 | -422.992981 | -423.034038 | 31.315 | OC1CC2(CC2)C2OC12 | OC1CC2(CC2)C2OC12 | true | CC1CC2(CC2)C2CC12 | C1CC2(CC2)C2OC12 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
12,989 | 2.78487 | 2.6908 | 1.626 | 5.0031 | 60.84 | -0.2482 | 0.0057 | 0.2539 | 796.123 | 0.119929 | -399.818729 | -399.811799 | -399.810855 | -399.849689 | 26.06 | CC12NC1COC2=O | CC12NC1COC2=O | true | CC1CCC2CC12C | O=C1OCC2NC12 | 113.116 | 26.2877 | -0.7263 | 3 | 1 |
109,574 | 2.61086 | 1.33744 | 1.02197 | 2.3347 | 72.68 | -0.2316 | -0.0274 | 0.2042 | 1,220.1617 | 0.156364 | -460.154339 | -460.144369 | -460.143425 | -460.189437 | 35.323 | COC1C(O)C(C)C1=O | COC1C(=O)C(C)C1O | false | CCC1C(C)C(C)C1C | O=C1CCC1 | 130.143 | 30.9748 | -0.4189 | 3 | 1 |
37,271 | 3.72185 | 1.98954 | 1.89517 | 1.2493 | 72.54 | -0.2205 | 0.0725 | 0.2929 | 793.8673 | 0.140239 | -380.766061 | -380.760581 | -380.759637 | -380.795509 | 24.465 | N1C2C1C1C3C4C3N1C24 | N1C2C1C1C3C4C2N1C43 | false | C1C2C1C1C3C2C2C1C32 | N1C2C1C1C3C4C2N1C43 | 120.155 | 30.8947 | -0.9786 | 2 | 1 |
114,138 | 4.61875 | 0.89854 | 0.82923 | 1.974 | 71.52 | -0.2444 | 0.0591 | 0.3034 | 1,397.8172 | 0.158224 | -460.105284 | -460.096186 | -460.095242 | -460.139521 | 33.848 | OCC1OC2(CO)CC12 | OCC1OC2(CO)CC12 | true | CCC1CC2(CC)CC12 | C1OC2CC12 | 130.143 | 29.8826 | -0.8715 | 3 | 2 |
110,756 | 2.1669 | 1.47775 | 1.35193 | 2.7055 | 73.76 | -0.2519 | 0.0196 | 0.2714 | 1,094.9037 | 0.145721 | -439.04258 | -439.033521 | -439.032577 | -439.076591 | 32.798 | COC1C2OC(=N)C12C | COC1C2OC(=N)C12C | true | CCC1C2CC(C)C12C | N=C1OC2CC12 | 127.143 | 31.5037 | 0.39737 | 3 | 1 |
83,674 | 2.5332 | 1.61736 | 1.32246 | 4.185 | 75.3 | -0.2262 | 0.0067 | 0.2329 | 1,022.6185 | 0.149535 | -398.083024 | -398.074804 | -398.07386 | -398.116419 | 30.849 | NC1C2CCN2C1C#N | N#CC1C(N)C2CCN12 | false | CCC1C(C)C2CCC12 | C1CN2CCC12 | 123.159 | 32.4874 | -0.70622 | 3 | 1 |
113,977 | 4.01104 | 0.63596 | 0.59193 | 5.0957 | 84.74 | -0.2594 | 0.0398 | 0.2991 | 1,905.6629 | 0.182392 | -383.270495 | -383.260397 | -383.259453 | -383.306964 | 35.829 | CCC1NC1CCC#N | CCC1NC1CCC#N | true | CCCCC1CC1CC | C1CN1 | 124.187 | 35.8497 | 1.04058 | 2 | 1 |
93,156 | 2.477 | 1.56897 | 1.03925 | 3.4411 | 81.26 | -0.2305 | 0.0021 | 0.2326 | 1,176.1064 | 0.172467 | -403.181326 | -403.172536 | -403.171592 | -403.215121 | 32.85 | CN1CC=CCCC1=O | CN1CC=CCCC1=O | true | CC1CCCCCC1C | O=C1CCC=CCN1 | 125.171 | 36.011 | 0.7948 | 1 | 0 |
108,506 | 2.79688 | 1.42463 | 1.19571 | 0.9046 | 77.26 | -0.246 | 0.0755 | 0.3215 | 1,138.1649 | 0.183276 | -424.223991 | -424.215507 | -424.214563 | -424.257048 | 32.657 | CCC12CCOC1CO2 | CCC12CCOC1CO2 | true | CCC12CCCC1CC2 | C1CC2OCC2O1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
66,481 | 3.11746 | 1.67902 | 1.38533 | 1.8468 | 78.12 | -0.2383 | 0.0899 | 0.3283 | 1,002.8135 | 0.158763 | -385.822313 | -385.814743 | -385.813799 | -385.853792 | 30.811 | CC12C3C1C1(C)OC3C21 | CC12OC3C4C1C4(C)C32 | false | CC12CC3C4C1C4(C)C32 | O1C2C3C1C1C2C31 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
36,695 | 5.13701 | 0.75996 | 0.73596 | 4.8945 | 76.3 | -0.2506 | 0.0377 | 0.2883 | 1,531.7529 | 0.147664 | -401.920465 | -401.912094 | -401.91115 | -401.954359 | 30.925 | N#CCCC1OC2CC12 | N#CCCC1OC2CC12 | true | CCCCC1CC2CC12 | C1OC2CC12 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
27,987 | 2.47925 | 1.39746 | 0.89872 | 4.3817 | 76.7 | -0.2053 | -0.0314 | 0.1739 | 1,228.2959 | 0.124033 | -437.94258 | -437.93408 | -437.933136 | -437.975547 | 31.48 | CC1=CC(O)=CN1C=O | Cc1cc(O)cn1C=O | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 125.127 | 32.9823 | 0.54042 | 3 | 1 |
20,097 | 5.09076 | 1.52056 | 1.38366 | 1.7322 | 72.02 | -0.2392 | 0.0873 | 0.3265 | 952.2702 | 0.154131 | -347.755505 | -347.748312 | -347.747368 | -347.787036 | 27.982 | C1CC1C12CCC1O2 | C1CC1C12CCC1O2 | true | C1CC1C12CCC1C2 | C1CC1C12CCC1O2 | 110.156 | 29.562 | 1.3278 | 1 | 0 |
92,917 | 2.63277 | 1.38326 | 1.09531 | 4.3901 | 73.17 | -0.2718 | -0.0012 | 0.2706 | 1,134.5676 | 0.137366 | -418.039935 | -418.031764 | -418.030819 | -418.072942 | 30.281 | CC1CC(N=CO1)C#N | CC1CC(C#N)N=CO1 | false | CCC1CCCC(C)C1 | C1=NCCCO1 | 124.143 | 33.057 | 0.71568 | 3 | 0 |
130,992 | 7.3246 | 0.72135 | 0.65941 | 1.0311 | 64.59 | -0.2483 | -0.047 | 0.2014 | 1,551.4109 | 0.09924 | -473.796718 | -473.788635 | -473.787691 | -473.830986 | 27.729 | O=CCOC1=CON=C1 | O=CCOc1cnoc1 | false | CCCCC1CCCC1 | c1cnoc1 | 127.099 | 28.062 | 0.2523 | 4 | 0 |
61,863 | 1.88228 | 1.25323 | 0.87876 | 3.5565 | 74.65 | -0.2516 | 0.0195 | 0.2711 | 1,377.7748 | 0.157223 | -456.384021 | -456.373536 | -456.372592 | -456.420963 | 36.603 | CC(CC(N)=O)OC=N | CC(CC(N)=O)OC=N | true | CCCC(C)CC(C)C | 130.147 | 33.1421 | -0.12603 | 3 | 2 | |
6,939 | 4.71988 | 0.97746 | 0.92026 | 1.7758 | 73.05 | -0.2494 | 0.0756 | 0.325 | 1,334.8184 | 0.174135 | -386.112624 | -386.10298 | -386.102036 | -386.14711 | 34.742 | COCC1CC1(C)O | COCC1CC1(C)O | true | CCCC1CC1(C)C | C1CC1 | 116.16 | 30.6068 | 0.4037 | 2 | 1 |
94,362 | 2.77457 | 1.13186 | 1.01867 | 3.7615 | 71.14 | -0.2386 | -0.0214 | 0.2172 | 1,217.1986 | 0.133436 | -458.927284 | -458.918438 | -458.917493 | -458.961446 | 31.99 | OC1COC11CC1C=O | O=CC1CC12OCC2O | false | CCC1CC12CCC2C | C1CC2(CC2)O1 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
51,211 | 3.85051 | 1.29371 | 1.11492 | 1.8562 | 70.05 | -0.2429 | 0.0165 | 0.2594 | 1,070.7737 | 0.124059 | -437.809692 | -437.802248 | -437.801304 | -437.843315 | 28.115 | O=CNC12CC3C1OC23 | O=CNC12CC3C1OC32 | false | CCCC12CC3C1CC32 | C1C2C3OC2C13 | 125.127 | 28.6987 | -0.7279 | 2 | 1 |
19,511 | 3.81697 | 1.60158 | 1.55453 | 3.7377 | 65.24 | -0.2401 | -0.0198 | 0.2203 | 878.6883 | 0.131631 | -383.737173 | -383.730284 | -383.72934 | -383.768451 | 25.775 | O=CC1C2COCC12 | O=CC1C2COCC12 | true | CCC1C2CCCC12 | C1OCC2CC12 | 112.128 | 27.353 | 0.0777 | 2 | 0 |
41,583 | 3.4221 | 1.5248 | 1.34276 | 1.3337 | 81.19 | -0.2268 | 0.0093 | 0.2361 | 1,014.011 | 0.161615 | -385.843542 | -385.836601 | -385.835656 | -385.874825 | 28.209 | C1OC2C1C1=CCCC21 | C1=C2C(CC1)C1OCC21 | false | C1CC2C(C1)C1CCC21 | C1=C2C(CC1)C1OCC21 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
60,850 | 3.15819 | 1.07837 | 0.93605 | 2.0882 | 76.22 | -0.2437 | -0.0449 | 0.1989 | 1,316.0735 | 0.16839 | -440.273214 | -440.26323 | -440.262286 | -440.308319 | 36.47 | CC1NC1(C)C(O)C=O | CC1NC1(C)C(O)C=O | true | CCC(C)C1(C)CC1C | C1CN1 | 129.159 | 33.0735 | -0.7034 | 3 | 2 |
3,924 | 9.0057 | 2.09229 | 1.69783 | 1.4031 | 42.8 | -0.2995 | -0.1159 | 0.1836 | 631.3044 | 0.042335 | -391.370332 | -391.364933 | -391.363989 | -391.399878 | 17.853 | O=CC1=NON=N1 | O=Cc1nnon1 | false | CCC1CCCC1 | c1nnon1 | 99.049 | 17.4805 | -0.7229 | 5 | 0 |
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