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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
67,768 | 3.25238 | 1.67689 | 1.34912 | 2.977 | 73.31 | -0.2237 | -0.0323 | 0.1914 | 957.0097 | 0.124592 | -400.728995 | -400.721917 | -400.720973 | -400.760165 | 28.283 | CC12C=CC3N1C2C3=O | CC12C=CC3C(=O)C1N32 | false | CC1C2CCC3(C)C1C23 | O=C1C2C=CC3C1N23 | 121.139 | 31.967 | -0.0496 | 2 | 0 |
78,193 | 2.82231 | 1.23376 | 1.02319 | 0.7917 | 89.16 | -0.2452 | 0.0501 | 0.2953 | 1,264.1984 | 0.181127 | -349.896564 | -349.887263 | -349.886319 | -349.93013 | 36.002 | CC1C2C1C(C#C)C2C | C#CC1C(C)C2C(C)C12 | false | CCC1C(C)C2C(C)C12 | C1CC2CC12 | 120.195 | 37.631 | 1.7676 | 0 | 0 |
41,899 | 2.05842 | 2.01255 | 1.75642 | 2.0829 | 76.12 | -0.2485 | 0.0682 | 0.3167 | 956.726 | 0.187301 | -424.241894 | -424.23463 | -424.233686 | -424.273484 | 29.814 | C1CC2CCC1OCO2 | C1OC2CCC(CC2)O1 | false | C1CC2CCC(C1)CC2 | C1OC2CCC(CC2)O1 | 128.171 | 33.081 | 1.3019 | 2 | 0 |
58,630 | 2.07888 | 1.41527 | 1.1436 | 1.6828 | 85 | -0.2591 | 0.0823 | 0.3413 | 1,241.9602 | 0.204214 | -388.259245 | -388.249329 | -388.248385 | -388.294351 | 37.464 | CC(C)C1(CC1)C1OC1 | CC(C)C1(C2CO2)CC1 | false | CC(C)C1(C2CC2)CC1 | C1CC1C1CO1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
79,457 | 2.74415 | 1.78976 | 1.39657 | 2.2394 | 70.48 | -0.2258 | 0.0609 | 0.2867 | 955.4979 | 0.14959 | -439.016485 | -439.00921 | -439.008266 | -439.047756 | 29.622 | OC1C2C3CN2C1C3O | OC1C2CN3C1C(O)C23 | false | CC1C2CC3C1C(C)C23 | C1C2CN3C1CC23 | 127.143 | 29.7856 | -1.5956 | 3 | 2 |
60,354 | 3.48892 | 0.69732 | 0.66755 | 4.0369 | 84.17 | -0.2679 | 0.0374 | 0.3053 | 1,789.3524 | 0.191302 | -404.371497 | -404.360375 | -404.359431 | -404.408886 | 39.128 | CC(C)OCC(C)C#N | CC(C#N)COC(C)C | false | CCC(C)CCC(C)C | 127.187 | 35.865 | 1.57108 | 2 | 0 | |
6,531 | 3.18143 | 1.52717 | 1.26236 | 2.7535 | 71.41 | -0.2517 | 0.0698 | 0.3214 | 1,045.5099 | 0.174193 | -386.125075 | -386.115443 | -386.114499 | -386.158498 | 36.147 | CC1(O)CC1(C)CO | CC1(O)CC1(C)CO | true | CCC1(C)CC1(C)C | C1CC1 | 116.16 | 30.4336 | 0.1397 | 2 | 2 |
1,581 | 7.20468 | 1.10715 | 1.011 | 2.2295 | 56.91 | -0.2576 | 0.0605 | 0.3181 | 1,118.4464 | 0.146825 | -383.976576 | -383.967904 | -383.96696 | -384.009816 | 30.491 | OCCC(O)CO | OCCC(O)CO | true | CCCC(C)CC | 106.121 | 24.7954 | -1.278 | 3 | 3 | |
56,081 | 7.45698 | 0.50179 | 0.47286 | 3.5918 | 88.12 | -0.2404 | -0.01 | 0.2304 | 2,165.6136 | 0.121278 | -400.735558 | -400.725141 | -400.724197 | -400.773187 | 35.594 | NC(=O)CCC#CC#C | C#CC#CCCC(N)=O | false | CCCCCCC(C)C | 121.139 | 35.0374 | -0.1115 | 1 | 1 | |
77,319 | 2.9694 | 1.2778 | 0.942 | 2.0609 | 74.18 | -0.2779 | 0.0046 | 0.2825 | 1,201.5182 | 0.137095 | -418.048484 | -418.040045 | -418.039101 | -418.08183 | 30.943 | CC1C(COC1=N)C#N | CC1C(=N)OCC1C#N | false | CCC1CCC(C)C1C | N=C1CCCO1 | 124.143 | 31.9457 | 0.76975 | 3 | 1 |
84,722 | 2.32853 | 1.52801 | 1.1542 | 0.2357 | 94.13 | -0.2086 | -0.0301 | 0.1785 | 1,182.9891 | 0.183576 | -349.982469 | -349.973679 | -349.972735 | -350.015368 | 34.346 | CC1C=CC=CC(C)=C1 | CC1=CC(C)C=CC=C1 | false | CC1CCCCC(C)C1 | C1=CC=CCC=C1 | 120.195 | 41.201 | 2.6948 | 0 | 0 |
107,946 | 4.1449 | 1.18335 | 1.10177 | 1.5894 | 67.3 | -0.2242 | 0.0609 | 0.2851 | 1,112.4392 | 0.134648 | -458.880173 | -458.872149 | -458.871204 | -458.912645 | 31.336 | OCC12CC3(O)C(O1)C23 | OCC12CC3(O)C(O1)C23 | true | CCC12CC3C1C3(C)C2 | C1C2OC3C1C23 | 128.127 | 27.7466 | -1.1191 | 3 | 2 |
102,520 | 2.27534 | 1.07996 | 0.9348 | 1.7501 | 80.67 | -0.2501 | 0.0466 | 0.2967 | 1,378.6789 | 0.178984 | -424.177541 | -424.166504 | -424.165559 | -424.213878 | 39.469 | COC(CO)C(C)C#C | C#CC(C)C(CO)OC | false | CCC(C)C(CC)CC | 128.171 | 35.8798 | 0.263 | 2 | 1 | |
113,607 | 2.78366 | 0.85122 | 0.69993 | 5.5773 | 85.75 | -0.2628 | -0.0376 | 0.2252 | 1,558.7172 | 0.123469 | -400.718193 | -400.708967 | -400.708023 | -400.75326 | 32.51 | OCC1CC1C#CC#N | N#CC#CC1CC1CO | false | CCCCC1CC1CC | C1CC1 | 121.139 | 32.0718 | 0.14178 | 2 | 1 |
41,907 | 2.20445 | 2.04324 | 1.78017 | 1.3036 | 69.62 | -0.2544 | 0.075 | 0.3294 | 907.486 | 0.162813 | -460.160616 | -460.153567 | -460.152623 | -460.191878 | 28.441 | C1OC2COC1CCO2 | C1CC2COC(CO2)O1 | false | C1CC2CCC(C1)CC2 | C1CC2COC(CO2)O1 | 130.143 | 30.049 | 0.1482 | 3 | 0 |
80,605 | 2.90258 | 1.47694 | 1.25839 | 1.7872 | 67.82 | -0.2551 | -0.0253 | 0.2298 | 1,030.5554 | 0.135676 | -458.947309 | -458.939406 | -458.938461 | -458.979672 | 30.438 | CC1C2OC(C1O)C2=O | CC1C2OC(C2=O)C1O | false | CC1C(C)C2CC1C2C | O=C1C2CCC1O2 | 128.127 | 28.8388 | -0.6665 | 3 | 1 |
130,987 | 4.29134 | 0.96634 | 0.83792 | 2.2065 | 67.77 | -0.2274 | -0.045 | 0.1824 | 1,303.3348 | 0.112722 | -453.953006 | -453.944897 | -453.943952 | -453.987091 | 28.741 | O=CCOC1=CC=NN1 | O=CCOc1ccn[nH]1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 126.115 | 30.1467 | -0.0126 | 3 | 1 |
132,713 | 5.66049 | 0.97277 | 0.83011 | 3.3895 | 75.38 | -0.2638 | -0.0515 | 0.2124 | 1,235.0934 | 0.090901 | -423.659642 | -423.652763 | -423.651819 | -423.691183 | 26.074 | FC1=CC=C(C=C1)C#N | N#Cc1ccc(F)cc1 | false | CCC1CCC(C)CC1 | c1ccccc1 | 121.114 | 31.115 | 1.69738 | 1 | 0 |
123,163 | 5.9884 | 0.50199 | 0.49383 | 0.8904 | 87.99 | -0.2327 | 0.092 | 0.3247 | 2,341.8066 | 0.215926 | -405.507937 | -405.497123 | -405.496179 | -405.54567 | 38.044 | CCCOCCN1CC1 | CCCOCCN1CC1 | true | CCCCCCC1CC1 | C1CN1 | 129.203 | 37.55 | 0.7286 | 2 | 0 |
108,668 | 2.12905 | 1.34902 | 0.91083 | 1.7638 | 89.25 | -0.2283 | 0.022 | 0.2503 | 1,365.3048 | 0.206632 | -388.314509 | -388.3048 | -388.303855 | -388.349271 | 36.63 | CC1=C(CO)CCCC1 | CC1=C(CO)CCCC1 | true | CCC1CCCCC1C | C1=CCCCC1 | 126.199 | 38.2538 | 1.8692 | 1 | 1 |
133,182 | 2.46761 | 1.75978 | 1.03374 | 3.8054 | 64.09 | -0.2653 | -0.0739 | 0.1914 | 1,047.0612 | 0.08775 | -497.842567 | -497.834977 | -497.834033 | -497.874928 | 27.617 | CC1=CON=C(F)C1=O | Cc1conc(F)c1=O | false | CC1CCCC(C)C1C | O=c1cconc1 | 129.09 | 27.468 | 0.48232 | 3 | 0 |
114,369 | 2.42679 | 1.15646 | 0.9248 | 3.4618 | 83.95 | -0.2368 | -0.019 | 0.2179 | 1,353.5606 | 0.182019 | -387.071721 | -387.06266 | -387.061716 | -387.105953 | 34.011 | CCC1CC2C(C=O)C12 | CCC1CC2C(C=O)C12 | true | CCC1CC2C(CC)C12 | C1CC2CC12 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
133,518 | 3.41193 | 1.01148 | 0.90397 | 4.8081 | 51.68 | -0.2664 | -0.0457 | 0.2206 | 1,213.599 | 0.073483 | -600.325882 | -600.317352 | -600.316408 | -600.361304 | 28.929 | FC(F)(F)C(=O)NC=N | N=CNC(=O)C(F)(F)F | false | CCCC(C)C(C)(C)C | 140.064 | 22.9814 | 0.27197 | 2 | 2 | |
105,280 | 2.37229 | 1.12445 | 0.90649 | 2.8368 | 81.4 | -0.2473 | -0.0389 | 0.2084 | 1,337.8537 | 0.14453 | -401.90035 | -401.890591 | -401.889647 | -401.935302 | 35.274 | CCC1(NC1C=O)C#C | C#CC1(CC)NC1C=O | false | CCC1CC1(CC)CC | C1CN1 | 123.155 | 34.8427 | -0.0609 | 2 | 1 |
54,728 | 4.02778 | 1.15292 | 1.05068 | 3.4265 | 77.7 | -0.2248 | 0.0117 | 0.2364 | 1,185.716 | 0.146164 | -401.889426 | -401.881152 | -401.880208 | -401.92302 | 31.143 | CC(=O)N1C2C3CC3C12 | CC(=O)N1C2C3CC3C21 | false | CC(C)C1C2C3CC3C12 | C1C2C1C1NC21 | 123.155 | 31.693 | 0.2354 | 1 | 0 |
92,951 | 2.03693 | 1.558 | 1.3434 | 3.1465 | 77.06 | -0.2477 | -0.0335 | 0.2142 | 1,091.9602 | 0.157472 | -423.047677 | -423.038485 | -423.037541 | -423.081605 | 34.266 | CC1CC=CC1(O)C=O | CC1CC=CC1(O)C=O | true | CCC1(C)CCCC1C | C1=CCCC1 | 126.155 | 33.9348 | 0.5124 | 2 | 1 |
24,696 | 3.67895 | 1.58558 | 1.13099 | 2.8174 | 83.21 | -0.1987 | -0.012 | 0.1867 | 1,044.1652 | 0.141045 | -380.942521 | -380.935905 | -380.934961 | -380.973365 | 26.875 | C1CC2=NC=CC=C2N1 | c1cnc2c(c1)NCC2 | false | C1CCC2CCCC2C1 | c1cnc2c(c1)NCC2 | 120.155 | 36.4307 | 1.0496 | 2 | 1 |
79,588 | 2.15295 | 1.74378 | 1.54037 | 1.9107 | 67.32 | -0.2309 | 0.0633 | 0.2942 | 967.0949 | 0.134102 | -458.896813 | -458.888142 | -458.887198 | -458.92963 | 33.241 | OC1C2C3CC3(O)C12O | OC1C2C3CC3(O)C12O | true | CC1C2C3CC3(C)C12C | C1C2C1C1CC21 | 128.127 | 27.5034 | -1.5272 | 3 | 3 |
34,710 | 3.13341 | 1.70195 | 1.5152 | 1.6429 | 77.73 | -0.2305 | -0.0029 | 0.2276 | 913.105 | 0.125139 | -363.523374 | -363.516524 | -363.51558 | -363.554385 | 28.03 | C#CC1C2C=CC3C2N13 | C#CC1C2C=CC3C2N13 | true | CCC1C2CCC3C1C23 | C1=CC2C3C1CN23 | 117.151 | 34.666 | 0.2406 | 1 | 0 |
45,009 | 2.47869 | 1.78516 | 1.16715 | 1.9434 | 68.31 | -0.2635 | -0.0318 | 0.2317 | 1,011.906 | 0.114745 | -453.977106 | -453.96994 | -453.968996 | -454.008969 | 27.49 | N=C1CC2OC2C(=O)N1 | N=C1CC2OC2C(=O)N1 | true | CC1CC(C)C2CC2C1 | N=C1CC2OC2C(=O)N1 | 126.115 | 29.1474 | -0.74903 | 3 | 2 |
9,349 | 7.41522 | 0.77649 | 0.71846 | 1.885 | 72.95 | -0.2646 | 0.0217 | 0.2862 | 1,632.1555 | 0.174663 | -386.192464 | -386.18235 | -386.181406 | -386.229117 | 34.197 | CCCOC(=O)CC | CCCOC(=O)CC | true | CCCCC(C)CC | 116.16 | 31.541 | 1.3496 | 2 | 0 | |
123,800 | 5.40168 | 0.93682 | 0.82496 | 3.2957 | 75.15 | -0.2196 | 0.0041 | 0.2237 | 1,356.5318 | 0.137384 | -417.979963 | -417.972182 | -417.971237 | -418.013166 | 29.317 | C1CC1NC1=NOC=C1 | c1cc(NC2CC2)no1 | false | C1CCC(CC2CC2)C1 | c1cc(NC2CC2)no1 | 124.143 | 33.1477 | 1.2489 | 3 | 1 |
39,682 | 3.89341 | 0.99254 | 0.85671 | 1.5792 | 85.34 | -0.2387 | 0.0804 | 0.3191 | 1,424.9669 | 0.208147 | -388.290882 | -388.282135 | -388.281191 | -388.325654 | 32.887 | C1CC(O1)C1CCCC1 | C1CCC(C2CCO2)C1 | false | C1CCC(C2CCC2)C1 | C1CCC(C2CCO2)C1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
54,921 | 4.76491 | 0.89373 | 0.79652 | 2.4507 | 70.05 | -0.2582 | -0.0375 | 0.2207 | 1,380.275 | 0.12205 | -437.89293 | -437.883788 | -437.882844 | -437.928868 | 31.308 | CC(=O)C1CC(O1)C#N | CC(=O)C1CC(C#N)O1 | false | CCC1CC(C(C)C)C1 | C1COC1 | 125.127 | 29.572 | 0.25648 | 3 | 0 |
30,848 | 2.37205 | 1.43061 | 0.92803 | 0.6793 | 73.91 | -0.1739 | 0.0448 | 0.2187 | 1,246.7897 | 0.137481 | -451.347182 | -451.33793 | -451.336985 | -451.381233 | 33.615 | CNC1=C(N)N=C(N)O1 | CNc1oc(N)nc1N | false | CCC1CC(C)CC1C | c1cocn1 | 128.135 | 34.8745 | -0.1193 | 5 | 3 |
132,501 | 3.12975 | 1.30384 | 0.92565 | 2.8268 | 67.17 | -0.2516 | -0.0357 | 0.2159 | 1,138.0581 | 0.100082 | -486.005837 | -485.998306 | -485.997362 | -486.038293 | 27.839 | CC1=CC(F)=NC=C1F | Cc1cc(F)ncc1F | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 129.109 | 28.89 | 1.66822 | 1 | 0 |
7,735 | 3.40953 | 1.81226 | 1.22795 | 3.8738 | 69.67 | -0.2316 | -0.0512 | 0.1804 | 962.4027 | 0.130447 | -383.76971 | -383.762211 | -383.761267 | -383.801536 | 27.662 | CC1=CC(=O)COC1 | CC1=CC(=O)COC1 | true | CC1CCCC(C)C1 | O=C1C=CCOC1 | 112.128 | 29.583 | 0.532 | 2 | 0 |
92,076 | 2.85885 | 1.49536 | 1.10127 | 2.0103 | 71.24 | -0.2335 | -0.0317 | 0.2018 | 1,093.5166 | 0.148444 | -439.077165 | -439.069244 | -439.0683 | -439.110195 | 30.569 | OC1CC2CN2CC1=O | O=C1CN2CC2CC1O | false | CC1CC2CC2CC1C | O=C1CCC2CN2C1 | 127.143 | 30.9918 | -0.9957 | 3 | 1 |
10,527 | 2.91985 | 1.34898 | 1.073 | 0.4191 | 71.27 | -0.2472 | 0.0809 | 0.3281 | 1,168.8598 | 0.174941 | -386.10854 | -386.099068 | -386.098123 | -386.142947 | 34.117 | COC1(CCO)CC1 | COC1(CCO)CC1 | true | CCCC1(CC)CC1 | C1CC1 | 116.16 | 30.6768 | 0.5478 | 2 | 1 |
67,284 | 3.17434 | 1.93806 | 1.75423 | 0.6149 | 66.03 | -0.2207 | 0.0406 | 0.2613 | 820.9561 | 0.126534 | -437.788609 | -437.782577 | -437.781633 | -437.818597 | 25.916 | OC12C3NC1C1OC3C21 | OC12C3NC1C1OC3C12 | false | CC12C3CC1C1CC3C12 | N1C2C3OC4C1C2C34 | 125.127 | 27.8125 | -1.5313 | 3 | 2 |
14,571 | 19.99697 | 0.60998 | 0.59627 | 1.0213 | 73.54 | -0.3029 | -0.0579 | 0.2449 | 1,671.5673 | 0.083599 | -340.388515 | -340.38046 | -340.379516 | -340.421882 | 26.834 | N#CCCC#CC#N | N#CC#CCCC#N | false | CCCCCCCC | 104.112 | 28.236 | 0.81716 | 2 | 0 | |
120,798 | 4.71053 | 0.63591 | 0.60077 | 4.1505 | 81.42 | -0.2631 | 0.034 | 0.2971 | 1,851.2538 | 0.169592 | -403.136597 | -403.12654 | -403.125596 | -403.173043 | 34.993 | COCC1CC1CC#N | COCC1CC1CC#N | true | CCCC1CC1CCC | C1CC1 | 125.171 | 33.703 | 1.18258 | 2 | 0 |
31,920 | 6.07152 | 0.88995 | 0.78525 | 4.4395 | 70.26 | -0.2653 | -0.0655 | 0.1998 | 1,337.4519 | 0.08986 | -452.774185 | -452.766344 | -452.7654 | -452.807313 | 27.498 | OCC1=CN=C(O1)C#N | N#Cc1ncc(CO)o1 | false | CCC1CCC(CC)C1 | c1cocn1 | 124.099 | 27.1408 | 0.03858 | 4 | 1 |
1,114 | 5.47524 | 1.74154 | 1.34345 | 5.8524 | 56.02 | -0.2424 | -0.0193 | 0.2232 | 875.003 | 0.110956 | -361.779217 | -361.770918 | -361.769974 | -361.812848 | 27.395 | CC(=O)NC(C)=O | CC(=O)NC(C)=O | true | CC(C)CC(C)C | 101.105 | 24.4977 | -0.331 | 2 | 1 | |
30,320 | 3.14374 | 1.62016 | 1.1408 | 1.4554 | 70.6 | -0.2336 | -0.0042 | 0.2294 | 1,036.0469 | 0.126131 | -437.902265 | -437.894957 | -437.894013 | -437.934333 | 27.364 | CC1OCC2=C1OC=N2 | CC1OCc2ncoc21 | false | CC1CCC2CCCC12 | c1nc2c(o1)COC2 | 125.127 | 29.707 | 1.2658 | 3 | 0 |
39,589 | 3.35553 | 1.53152 | 1.11381 | 1.2005 | 82.86 | -0.2348 | 0.0157 | 0.2506 | 1,095.9818 | 0.162036 | -385.905773 | -385.898622 | -385.897678 | -385.937191 | 29.033 | C1C=CC2OCCC=C12 | C1=CC2OCCC=C2C1 | false | C1CCC2CCCC2C1 | C1=CC2OCCC=C2C1 | 122.167 | 36.197 | 1.6616 | 1 | 0 |
53,563 | 3.47428 | 0.77964 | 0.71247 | 1.2686 | 91.88 | -0.2141 | 0.0574 | 0.2715 | 1,712.203 | 0.191058 | -367.15887 | -367.147645 | -367.146701 | -367.197082 | 38.995 | CC#CCN1C(C)C1C | CC#CCN1C(C)C1C | true | CCCCC1C(C)C1C | C1CN1 | 123.199 | 39.08 | 1.1023 | 1 | 0 |
114,613 | 2.40938 | 1.23648 | 0.95277 | 2.7159 | 78.2 | -0.2392 | 0.0621 | 0.3013 | 1,313.9548 | 0.181455 | -424.182346 | -424.172954 | -424.17201 | -424.216844 | 35.186 | CCC12CC1OC2CO | CCC12CC1OC2CO | true | CCC1CC2CC12CC | C1OC2CC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
101,647 | 2.90649 | 0.82715 | 0.76271 | 4.3904 | 76.93 | -0.2652 | 0.0143 | 0.2794 | 1,575.7178 | 0.167904 | -440.287348 | -440.276507 | -440.275563 | -440.324097 | 37.803 | COC(C)CC(O)C#N | COC(C)CC(O)C#N | true | CCC(C)CC(C)CC | 129.159 | 32.7078 | 0.29588 | 3 | 1 | |
84,975 | 2.84361 | 1.24068 | 0.91054 | 6.5001 | 79.46 | -0.2629 | -0.0787 | 0.1841 | 1,248.5352 | 0.124311 | -400.807523 | -400.799148 | -400.798204 | -400.841182 | 30.418 | CC1CC(=O)C(=C1)C#N | CC1C=C(C#N)C(=O)C1 | false | CCC1CC(C)CC1C | O=C1C=CCC1 | 121.139 | 32.484 | 1.04528 | 2 | 0 |
89,123 | 4.51727 | 0.64461 | 0.59955 | 2.8617 | 77.73 | -0.2328 | -0.0297 | 0.2031 | 1,839.6803 | 0.167431 | -440.240215 | -440.229935 | -440.228991 | -440.277399 | 35.136 | CN1CC1COCC=O | CN1CC1COCC=O | true | CCCCCC1CC1C | C1CN1 | 129.159 | 33.301 | -0.4841 | 3 | 0 |
95,573 | 2.48057 | 1.59719 | 1.029 | 3.7021 | 75.55 | -0.2292 | -0.012 | 0.2172 | 1,134.9581 | 0.150073 | -439.133205 | -439.125237 | -439.124293 | -439.165712 | 31.085 | OC1CCC=CNC1=O | O=C1NC=CCCC1O | false | CC1CCCCCC1C | O=C1CCCC=CN1 | 127.143 | 32.5235 | -0.229 | 2 | 2 |
98,214 | 2.71672 | 1.05889 | 0.86883 | 4.8192 | 72.45 | -0.2592 | -0.0329 | 0.2264 | 1,383.0787 | 0.154745 | -460.198732 | -460.188037 | -460.187093 | -460.23579 | 36.998 | CC(C(C)=O)C(=O)CO | CC(=O)C(C)C(=O)CO | false | CCC(C)C(C)C(C)C | 130.143 | 31.9378 | -0.2271 | 3 | 1 | |
114,087 | 3.29002 | 1.12158 | 1.00205 | 2.2059 | 78.05 | -0.2505 | 0.0759 | 0.3264 | 1,252.3139 | 0.183463 | -424.210689 | -424.202096 | -424.201151 | -424.243651 | 34.039 | OCC1CC2(O)CC1C2 | OCC1CC2(O)CC1C2 | true | CCC1CC2(C)CC1C2 | C1CC2CC1C2 | 128.171 | 32.8666 | 0.1397 | 2 | 2 |
49,520 | 2.86391 | 1.68787 | 1.39849 | 4.1663 | 76.47 | -0.2378 | 0.0268 | 0.2646 | 971.6961 | 0.149898 | -401.919382 | -401.912467 | -401.911523 | -401.950766 | 28.007 | O=CN1C2CC1C1CC21 | O=CN1C2CC1C1CC12 | false | CCC1C2CC1C1CC21 | C1C2NC1C1CC21 | 123.155 | 31.693 | 0.2354 | 1 | 0 |
42,905 | 2.97015 | 1.50913 | 1.24064 | 3.4523 | 68.27 | -0.2513 | -0.0251 | 0.2262 | 1,015.6552 | 0.124432 | -437.831736 | -437.824198 | -437.823254 | -437.864308 | 27.851 | O=C1N2CC2C11COC1 | O=C1N2CC2C12COC2 | false | CC1C2CC2C12CCC2 | O=C1N2CC2C12COC2 | 125.127 | 28.753 | -0.7726 | 2 | 0 |
14,508 | 4.23214 | 1.83066 | 1.50462 | 2.355 | 66.13 | -0.2604 | -0.0419 | 0.2185 | 845.8051 | 0.130808 | -383.693861 | -383.687128 | -383.686184 | -383.724611 | 26.698 | OC1(C=O)C2CC1C2 | O=CC1(O)C2CC1C2 | false | CCC1(C)C2CC1C2 | C1C2CC1C2 | 112.128 | 27.2278 | -0.0438 | 2 | 1 |
125,297 | 3.01121 | 1.07402 | 0.84801 | 1.3457 | 78.44 | -0.2311 | 0.023 | 0.2541 | 1,367.0682 | 0.160104 | -419.228284 | -419.219025 | -419.218081 | -419.263298 | 33.128 | CC1=CC=NN1CCO | Cc1ccnn1CCO | false | CCCC1CCCC1C | c1cn[nH]c1 | 126.159 | 34.0498 | 0.18382 | 3 | 1 |
129,488 | 4.13147 | 1.17135 | 0.91356 | 3.1994 | 71.56 | -0.2169 | -0.0089 | 0.208 | 1,197.5027 | 0.114684 | -450.192838 | -450.184545 | -450.1836 | -450.225863 | 30.806 | NC(=O)N1C=CC(N)=N1 | NC(=O)n1ccc(N)n1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]c1 | 126.119 | 31.6208 | -0.6079 | 4 | 2 |
20,987 | 3.45269 | 2.13912 | 1.34309 | 3.2014 | 62.95 | -0.2155 | 0.0239 | 0.2394 | 878.6745 | 0.119787 | -396.036706 | -396.028802 | -396.027858 | -396.068861 | 27.998 | CN1C(=O)NN=C1C | Cc1n[nH]c(=O)n1C | false | CC1CCC(C)C1C | O=c1[nH]cn[nH]1 | 113.12 | 28.5657 | -0.58318 | 3 | 1 |
112,815 | 2.30214 | 1.09801 | 0.86558 | 1.6325 | 89.09 | -0.2372 | 0.0781 | 0.3153 | 1,508.3335 | 0.227393 | -389.491761 | -389.480907 | -389.479963 | -389.528526 | 39.611 | CCC1OC(C)C1CC | CCC1OC(C)C1CC | true | CCC1CC(C)C1CC | C1COC1 | 128.215 | 38.407 | 2.2099 | 1 | 0 |
6,639 | 6.63864 | 0.81518 | 0.7501 | 1.9866 | 79.96 | -0.2419 | -0.0285 | 0.2134 | 1,425.8212 | 0.103176 | -345.371989 | -345.363026 | -345.362082 | -345.406738 | 30.961 | CC(=O)CC#CC#C | C#CC#CCC(C)=O | false | CCCCCC(C)C | 106.124 | 31.907 | 0.6021 | 1 | 0 | |
86,886 | 2.89109 | 1.20335 | 0.9955 | 2.8579 | 75.66 | -0.246 | 0.0284 | 0.2745 | 1,225.9515 | 0.160099 | -419.22132 | -419.212157 | -419.211213 | -419.255976 | 33.774 | CC1NC(CC1O)C#N | CC1NC(C#N)CC1O | false | CCC1CC(C)C(C)C1 | C1CCNC1 | 126.159 | 32.6225 | -0.37872 | 3 | 2 |
128,647 | 3.59415 | 1.18051 | 0.89874 | 3.2901 | 73.54 | -0.1808 | 0.0524 | 0.2331 | 1,271.5842 | 0.135863 | -451.331531 | -451.321989 | -451.321045 | -451.366919 | 32.97 | COC1=NN(C)C(=N)N1 | COc1nn(C)c(=N)[nH]1 | false | CCC1CC(C)C(C)C1 | N=c1[nH]cn[nH]1 | 128.135 | 29.9654 | -0.76373 | 4 | 2 |
67,396 | 2.91391 | 1.61661 | 1.44216 | 2.3248 | 69.9 | -0.2423 | 0.0234 | 0.2657 | 947.6356 | 0.125907 | -437.865439 | -437.858538 | -437.857593 | -437.896495 | 28.04 | OC12C3CC1OC(=N)C23 | N=C1OC2CC3C1C23O | false | CC1CC2CC3C1C23C | N=C1OC2CC3C1C23 | 125.127 | 29.1465 | -0.25673 | 3 | 2 |
108,844 | 2.35364 | 1.31589 | 0.89021 | 2.6711 | 75.95 | -0.2415 | -0.0172 | 0.2243 | 1,299.3771 | 0.147204 | -439.134964 | -439.12565 | -439.124706 | -439.16954 | 33.604 | CC1NC(=O)C(CO)=C1 | CC1C=C(CO)C(=O)N1 | false | CCC1CC(C)CC1C | O=C1C=CCN1 | 127.143 | 32.7735 | -0.5766 | 2 | 2 |
85,085 | 2.49172 | 1.34594 | 0.91903 | 5.0963 | 74.17 | -0.2474 | -0.0786 | 0.1688 | 1,232.4501 | 0.123925 | -437.94885 | -437.940299 | -437.939354 | -437.982427 | 30.804 | CC1NC(=O)C(C=O)=C1 | CC1C=C(C=O)C(=O)N1 | false | CCC1CC(C)CC1C | O=C1C=CCN1 | 125.127 | 31.7517 | -0.37 | 2 | 1 |
90,319 | 2.75947 | 1.67015 | 1.30115 | 3.9933 | 72.17 | -0.2055 | -0.0049 | 0.2006 | 981.2641 | 0.125294 | -437.88537 | -437.877792 | -437.876848 | -437.917347 | 29.341 | OC1CC2=CNC(=O)C12 | O=C1NC=C2CC(O)C12 | false | CC1CCC2CC(C)C12 | O=C1NC=C2CCC12 | 125.127 | 30.3395 | -0.6191 | 2 | 2 |
74,259 | 2.48043 | 1.33317 | 1.08007 | 2.6652 | 85.55 | -0.2349 | -0.0136 | 0.2214 | 1,243.6564 | 0.180212 | -387.141858 | -387.132064 | -387.13112 | -387.176202 | 36.718 | CC1=CC(C)(C)C(=O)C1 | CC1=CC(C)(C)C(=O)C1 | true | CC1CC(C)C(C)(C)C1 | O=C1CC=CC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
108,527 | 2.6371 | 1.61003 | 1.22024 | 0.1475 | 89.04 | -0.2755 | 0.0909 | 0.3664 | 1,134.9381 | 0.208244 | -351.130041 | -351.122048 | -351.121104 | -351.162409 | 32.695 | CCC12CCC3C1CC23 | CCC12CCC3C1CC32 | false | CCC12CCC3C1CC32 | C1CC2C3CC2C13 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
81,657 | 2.85526 | 1.57667 | 1.28278 | 0.4337 | 75.83 | -0.2337 | 0.0116 | 0.2453 | 1,033.3326 | 0.160679 | -422.999499 | -422.991781 | -422.990837 | -423.031255 | 30.968 | OC1C2CC1C=CCO2 | OC1C2C=CCOC1C2 | false | CC1C2CCCCC1C2 | C1=CC2CC(C2)OC1 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
101,519 | 4.4224 | 0.55961 | 0.5166 | 4.2125 | 77.31 | -0.2625 | -0.0572 | 0.2053 | 2,030.8135 | 0.132282 | -458.927927 | -458.917346 | -458.916402 | -458.965552 | 35.578 | OCC(O)CC#CC=O | O=CC#CCC(O)CO | false | CCCCCC(C)CC | 128.127 | 31.5496 | -1.068 | 3 | 2 | |
69,553 | 2.78497 | 1.52889 | 1.35868 | 3.1505 | 78.86 | -0.2219 | 0.0754 | 0.2972 | 1,063.4103 | 0.170335 | -403.082229 | -403.073945 | -403.073001 | -403.114412 | 32.992 | CC12NC1C1(C)OCC21 | CC12NC1C1(C)OCC21 | true | CC12CCC1C1(C)CC21 | C1OC2C1C1NC12 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
96,003 | 2.38948 | 1.37571 | 1.00434 | 1.6115 | 84.75 | -0.2369 | 0.081 | 0.3179 | 1,275.8174 | 0.20676 | -388.283527 | -388.274315 | -388.273371 | -388.317883 | 34.788 | CC1COCC1C1CC1 | CC1COCC1C1CC1 | true | CC1CCCC1C1CC1 | C1CC(C2CC2)CO1 | 126.199 | 36.197 | 1.6789 | 1 | 0 |
11,662 | 3.07287 | 1.9904 | 1.55008 | 2.6324 | 65.36 | -0.2517 | -0.0079 | 0.2438 | 874.3364 | 0.128962 | -383.691256 | -383.683653 | -383.682708 | -383.723341 | 28.051 | CCC12CC(O1)C2=O | CCC12CC(O1)C2=O | true | CCC12CC(C1)C2C | O=C1C2CC1O2 | 112.128 | 27.519 | 0.5068 | 2 | 0 |
51,362 | 4.13125 | 0.92012 | 0.85828 | 3.0347 | 79.91 | -0.2151 | -0.021 | 0.194 | 1,372.2917 | 0.158388 | -385.811659 | -385.803471 | -385.802527 | -385.84552 | 31.225 | O=CCC1C2C3CC3C12 | O=CCC1C2C3CC3C12 | true | CCCC1C2C3CC3C12 | C1C2C1C1CC21 | 122.167 | 32.748 | 1.0873 | 1 | 0 |
59,154 | 2.78776 | 1.19405 | 1.05714 | 2.4994 | 79.56 | -0.2415 | -0.0236 | 0.2179 | 1,240.7335 | 0.169645 | -403.124351 | -403.115346 | -403.114402 | -403.158253 | 34.021 | CC(C)C1C2N1CC2=O | CC(C)C1C2C(=O)CN21 | false | CC(C)C1C2CC(C)C21 | O=C1CN2CC12 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
5,163 | 7.99309 | 1.25911 | 1.11803 | 2.665 | 59.08 | -0.2431 | -0.0102 | 0.2329 | 982.6319 | 0.084608 | -414.672367 | -414.665657 | -414.664713 | -414.704451 | 23.172 | N=COC1=CN=CO1 | N=COc1cnco1 | false | CCCC1CCCC1 | c1cocn1 | 112.088 | 25.9147 | 0.66047 | 4 | 1 |
122,974 | 6.08501 | 0.4876 | 0.46737 | 2.1704 | 80.33 | -0.2533 | 0.0606 | 0.3139 | 2,371.4411 | 0.203033 | -462.551669 | -462.540288 | -462.539344 | -462.589537 | 39.85 | CCOCCC(O)CO | CCOCCC(O)CO | true | CCCCCC(C)CC | 134.175 | 34.2026 | -0.2338 | 3 | 2 | |
125,487 | 3.01885 | 1.32419 | 1.0442 | 3.108 | 70.61 | -0.2698 | -0.012 | 0.2578 | 1,120.1117 | 0.11399 | -413.026892 | -413.018644 | -413.0177 | -413.06096 | 28.602 | CC1=NC=NN1CC#N | Cc1ncnn1CC#N | false | CCCC1CCCC1C | c1nc[nH]n1 | 122.131 | 30.372 | 0.1101 | 4 | 0 |
113,005 | 2.09569 | 1.33832 | 1.12091 | 3.3158 | 78.92 | -0.2421 | -0.0307 | 0.2115 | 1,245.5954 | 0.180221 | -424.222845 | -424.212926 | -424.211982 | -424.25813 | 35.627 | CCC1OC(C=O)C1C | CCC1OC(C=O)C1C | true | CCC1CC(CC)C1C | C1COC1 | 128.171 | 34.18 | 0.9988 | 2 | 0 |
70,635 | 2.40823 | 1.6065 | 1.1914 | 1.8384 | 80.95 | -0.2558 | 0.0369 | 0.2927 | 1,101.8534 | 0.158463 | -385.850147 | -385.841599 | -385.840655 | -385.882969 | 33.206 | CC12CC1COC2C#C | C#CC1OCC2CC21C | false | CCC1CCC2CC12C | C1OCC2CC12 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
32,269 | 2.93418 | 1.44959 | 1.01998 | 2.4632 | 79.73 | -0.2088 | -0.0163 | 0.1925 | 1,137.6425 | 0.138934 | -418.065346 | -418.057497 | -418.056553 | -418.097513 | 30.791 | NC1=CC=CN=C1CO | Nc1cccnc1CO | false | CCC1CCCCC1C | c1ccncc1 | 124.143 | 34.5722 | 0.1561 | 3 | 2 |
53,516 | 5.45942 | 0.54763 | 0.52443 | 2.9316 | 89.33 | -0.246 | -0.0222 | 0.2237 | 2,107.5104 | 0.178355 | -387.085956 | -387.074539 | -387.073595 | -387.125205 | 38.481 | CC#CCC(C)CC=O | CC#CCC(C)CC=O | true | CCCCC(C)CCC | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
128,859 | 9.45712 | 0.67836 | 0.63296 | 3.2907 | 89.23 | -0.2578 | -0.0755 | 0.1823 | 1,598.2324 | 0.080291 | -394.540463 | -394.533178 | -394.532234 | -394.572991 | 25.997 | N#CC#CC1=CC=NN1 | N#CC#Cc1ccn[nH]1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 117.111 | 31.0787 | 0.28478 | 2 | 1 |
82,990 | 3.71741 | 1.56581 | 1.46124 | 2.5052 | 73.42 | -0.2427 | 0.0877 | 0.3304 | 965.423 | 0.162129 | -423.015652 | -423.008849 | -423.007905 | -423.046533 | 28.145 | CC1C2OC3OCC2C13 | CC1C2OC3OCC2C31 | false | CC1C2CC3CCC2C31 | C1OC2OC3CC2C13 | 126.155 | 30.757 | 0.6236 | 2 | 0 |
45,351 | 2.42625 | 1.80196 | 1.17909 | 3.9736 | 69.72 | -0.2363 | -0.0537 | 0.1826 | 1,019.7717 | 0.124415 | -437.898733 | -437.891339 | -437.890395 | -437.931017 | 28.157 | O=C1CN2CCC(=O)C12 | O=C1CCN2CC(=O)C12 | false | CC1CCC2CC(C)C12 | O=C1CCN2CC(=O)C12 | 125.127 | 29.992 | -0.7875 | 3 | 0 |
75,551 | 2.48792 | 1.3994 | 0.96579 | 4.1018 | 85.65 | -0.2494 | 0.0079 | 0.2573 | 1,246.355 | 0.172485 | -366.057931 | -366.049222 | -366.048278 | -366.091306 | 33.132 | CC1=CCCCC1C#N | CC1=CCCCC1C#N | true | CCC1CCCCC1C | C1=CCCCC1 | 121.183 | 36.711 | 2.25638 | 1 | 0 |
116,876 | 3.43705 | 0.60912 | 0.54925 | 1.9418 | 81.02 | -0.2551 | 0.0095 | 0.2647 | 2,008.0025 | 0.13157 | -421.72854 | -421.717834 | -421.71689 | -421.766486 | 36.309 | COCC#CC(O)C#C | C#CC(O)C#CCOC | false | CCCCCC(C)CC | 124.139 | 34.4918 | -0.3697 | 2 | 1 | |
120,131 | 3.41578 | 0.91426 | 0.84623 | 2.006 | 73.6 | -0.2619 | 0.0138 | 0.2756 | 1,397.701 | 0.147227 | -439.045075 | -439.036418 | -439.035474 | -439.079364 | 31.92 | OCCC1C2OC(=N)C12 | N=C1OC2C(CCO)C12 | false | CCCC1C2CC(C)C12 | N=C1OC2CC12 | 127.143 | 31.2825 | -0.00913 | 3 | 2 |
74,208 | 2.44473 | 1.61238 | 1.01872 | 4.6955 | 83.86 | -0.2059 | -0.0447 | 0.1612 | 1,139.1726 | 0.138281 | -418.024788 | -418.016903 | -418.015959 | -418.057067 | 30.967 | NC1=CC(=N)OCC=C1 | N=C1C=C(N)C=CCO1 | false | CC1CCCCC(C)C1 | N=C1C=CC=CCO1 | 124.143 | 35.0891 | 0.39267 | 3 | 2 |
66,185 | 3.33095 | 1.19396 | 1.16866 | 1.5036 | 75.18 | -0.2443 | 0.0174 | 0.2617 | 1,141.7465 | 0.160528 | -419.189805 | -419.181398 | -419.180454 | -419.223547 | 31.488 | CC1(COC=N1)C1CN1 | CC1(C2CN2)COC=N1 | false | CC1(C2CC2)CCCC1 | C1=NC(C2CN2)CO1 | 126.159 | 34.6397 | -0.2246 | 3 | 1 |
99,923 | 2.35518 | 1.33374 | 1.04195 | 1.6675 | 77.25 | -0.2643 | 0.0371 | 0.3014 | 1,215.9514 | 0.156854 | -422.96926 | -422.959628 | -422.958684 | -423.003483 | 36.615 | OCC(O)(C#C)C1CC1 | C#CC(O)(CO)C1CC1 | false | CCC(C)(CC)C1CC1 | C1CC1 | 126.155 | 33.5926 | -0.247 | 2 | 2 |
5,618 | 3.17806 | 1.78997 | 1.24755 | 1.7256 | 70.38 | -0.1933 | 0.0323 | 0.2256 | 985.8758 | 0.143018 | -363.888911 | -363.88082 | -363.879876 | -363.921392 | 30.036 | CCC1=COC=C1N | CCc1cocc1N | false | CCC1CCCC1C | c1ccoc1 | 111.144 | 32.4984 | 1.4242 | 2 | 1 |
40,009 | 3.33806 | 1.59757 | 1.49761 | 2.1355 | 74.83 | -0.2347 | 0.0055 | 0.2403 | 944.6876 | 0.150497 | -401.912131 | -401.905469 | -401.904525 | -401.942932 | 27.943 | C1NC11CC2OC1C=C2 | C1=CC2OC1CC21CN1 | false | C1CC2CC1CC21CC1 | C1=CC2OC1CC21CN1 | 123.155 | 33.1517 | 0.0557 | 2 | 1 |
96,100 | 2.70841 | 1.45572 | 1.09416 | 1.4899 | 78.97 | -0.2484 | 0.0893 | 0.3377 | 1,178.5047 | 0.182879 | -424.22743 | -424.21903 | -424.218085 | -424.260015 | 33.421 | CC1OCCC2(CC2)O1 | CC1OCCC2(CC2)O1 | true | CC1CCCC2(CC2)C1 | C1CC2(CC2)OCO1 | 128.171 | 33.081 | 1.3019 | 2 | 0 |
97,757 | 5.69114 | 0.61056 | 0.60021 | 4.5888 | 79.85 | -0.2633 | 0.0096 | 0.2729 | 1,879.3531 | 0.134518 | -421.830498 | -421.821229 | -421.820285 | -421.867503 | 32.199 | CCC#CC1CC(=O)O1 | CCC#CC1CC(=O)O1 | true | CCCCC1CC(C)C1 | O=C1CCO1 | 124.139 | 32.564 | 0.7153 | 2 | 0 |
79,522 | 3.15393 | 1.56468 | 1.30528 | 1.2775 | 74.53 | -0.2504 | 0.0612 | 0.3116 | 1,012.2462 | 0.161443 | -422.98288 | -422.975491 | -422.974547 | -423.014641 | 29.92 | OC1C2C3CC2C3C1O | OC1C(O)C2C3CC2C13 | false | CC1C(C)C2C3CC2C13 | C1CC2C3CC2C13 | 126.155 | 30.5906 | -0.3961 | 2 | 2 |
68,272 | 2.31889 | 1.52936 | 1.44785 | 4.3872 | 80.23 | -0.2475 | 0.0114 | 0.2589 | 1,052.0416 | 0.158732 | -382.010909 | -382.002152 | -382.001208 | -382.043909 | 33.414 | CC12CN(C1)C2(C)C#N | CC12CN(C1)C2(C)C#N | true | CCC1(C)C2CC1(C)C2 | C1C2CN1C2 | 122.171 | 33.698 | 0.60418 | 2 | 0 |
33,267 | 13.92863 | 0.45464 | 0.45444 | 1.073 | 116.68 | -0.2292 | -0.0561 | 0.1731 | 2,288.763 | 0.099871 | -362.31003 | -362.301205 | -362.30026 | -362.344358 | 31.43 | C#CC#CC#CC1CN1 | C#CC#CC#CC1CN1 | true | CCCCCCC1CC1 | C1CN1 | 115.135 | 36.1757 | -0.4018 | 1 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.