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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
56,634 | 2.07605 | 1.33631 | 1.15064 | 5.1654 | 79.15 | -0.2693 | 0.0432 | 0.3125 | 1,208.4604 | 0.16888 | -403.152582 | -403.142517 | -403.141573 | -403.18729 | 37.201 | CC(C#N)C1(C)CC1O | CC(C#N)C1(C)CC1O | true | CCC(C)C1(C)CC1C | C1CC1 | 125.171 | 33.5078 | 0.91698 | 2 | 1 |
122,942 | 6.11223 | 0.49934 | 0.47954 | 2.7001 | 78.1 | -0.2547 | -0.0387 | 0.216 | 2,257.9415 | 0.179091 | -461.359926 | -461.349057 | -461.348113 | -461.397315 | 37.25 | COCCCC(O)C=O | COCCCC(O)C=O | true | CCCCCC(C)CC | 132.159 | 33.1808 | -0.0272 | 3 | 1 | |
8,668 | 2.54432 | 1.80214 | 1.39248 | 3.4559 | 62.18 | -0.2528 | -0.0659 | 0.1869 | 950.1977 | 0.125202 | -420.876262 | -420.866789 | -420.865845 | -420.910823 | 32.038 | COC(C)(C=O)C=O | COC(C)(C=O)C=O | true | CCC(C)(CC)CC | 116.116 | 27.542 | -0.2107 | 3 | 0 | |
54,999 | 2.39177 | 1.15332 | 1.10554 | 3.1621 | 77.4 | -0.2415 | -0.0336 | 0.2079 | 1,251.1131 | 0.156126 | -423.058642 | -423.048771 | -423.047827 | -423.094377 | 35.225 | CC(=O)C1CC1C(C)=O | CC(=O)C1CC1C(C)=O | true | CC(C)C1CC1C(C)C | C1CC1 | 126.155 | 32.959 | 0.8005 | 2 | 0 |
98,378 | 3.06944 | 1.06375 | 0.80237 | 3.0038 | 73.64 | -0.2588 | -0.0388 | 0.22 | 1,391.452 | 0.133854 | -455.189268 | -455.17947 | -455.178526 | -455.225142 | 33.506 | CCC(=O)N(C=N)C=O | CCC(=O)N(C=N)C=O | true | CCC(C)C(CC)CC | 128.131 | 31.9847 | -0.01153 | 3 | 1 | |
95,848 | 2.38581 | 1.32493 | 1.08664 | 1.3606 | 83.68 | -0.2538 | 0.0395 | 0.2932 | 1,230.0284 | 0.182762 | -387.070954 | -387.062025 | -387.06108 | -387.10418 | 34.884 | CC1CCOC(C1)C#C | C#CC1CC(C)CCO1 | false | CCC1CCCC(C)C1 | C1CCOCC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
5,135 | 5.99902 | 1.34943 | 1.13949 | 3.3267 | 68.25 | -0.2206 | 0.0291 | 0.2498 | 990.7781 | 0.108472 | -341.588156 | -341.580995 | -341.580051 | -341.620262 | 26.274 | C#CCC1=CN=CN1 | C#CCc1cnc[nH]1 | false | CCCC1CCCC1 | c1c[nH]cn1 | 106.128 | 31.1247 | 0.5854 | 1 | 1 |
95,214 | 2.43096 | 1.69544 | 1.17734 | 1.8913 | 77.66 | -0.2399 | 0.0739 | 0.3138 | 1,107.7284 | 0.183706 | -424.219807 | -424.211256 | -424.210312 | -424.252606 | 33.764 | CC1OCC2CC2C1O | CC1OCC2CC2C1O | true | CC1CCC2CC2C1C | C1CC2CC2CO1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
13,623 | 3.44569 | 1.19023 | 1.04045 | 1.4038 | 78.54 | -0.2525 | 0.0793 | 0.3318 | 1,246.0092 | 0.198671 | -350.194828 | -350.185109 | -350.184165 | -350.229255 | 35.973 | CCC(C)C1CC1O | CCC(C)C1CC1O | true | CCC(C)C1CC1C | C1CC1 | 114.188 | 33.5688 | 1.4133 | 1 | 1 |
13,690 | 5.04994 | 0.84363 | 0.79893 | 3.4714 | 69.51 | -0.2445 | -0.017 | 0.2275 | 1,416.7939 | 0.151684 | -384.928799 | -384.919869 | -384.918924 | -384.963471 | 31.486 | OC1CC1CCC=O | O=CCCC1CC1O | false | CCCCC1CC1C | C1CC1 | 114.144 | 29.4118 | 0.3463 | 2 | 1 |
12,582 | 3.4716 | 1.98664 | 1.28348 | 4.8786 | 65.73 | -0.2317 | -0.0916 | 0.1401 | 900.984 | 0.106306 | -382.590202 | -382.582737 | -382.581792 | -382.622229 | 26.694 | CC1=CCC(=O)C1=O | CC1=CCC(=O)C1=O | true | CC1CCC(C)C1C | O=C1C=CCC1=O | 110.112 | 28.388 | 0.4746 | 2 | 0 |
3,607 | 3.93266 | 3.93149 | 2.79415 | 0.1978 | 66.48 | -0.2578 | 0.089 | 0.3468 | 584.9857 | 0.151502 | -272.542369 | -272.537156 | -272.536212 | -272.57088 | 22.08 | C1C2CC3CC1C23 | C1C2CC3CC1C23 | true | C1C2CC3CC1C23 | C1C2CC3CC1C23 | 94.157 | 27.811 | 1.6623 | 0 | 0 |
65,632 | 3.3621 | 1.30321 | 1.19516 | 2.6899 | 74.38 | -0.2406 | 0.0182 | 0.2589 | 1,080.0453 | 0.134103 | -421.743281 | -421.734825 | -421.733881 | -421.776449 | 32.018 | OC1(CC2COC12)C#C | C#CC1(O)CC2COC21 | false | CCC1(C)CC2CCC21 | C1CC2OCC12 | 124.139 | 31.6298 | -0.2306 | 2 | 1 |
16,699 | 3.50439 | 1.81574 | 1.59236 | 1.5712 | 74.47 | -0.2313 | 0.097 | 0.3283 | 921.5576 | 0.178091 | -348.989284 | -348.981778 | -348.980834 | -349.020517 | 29.941 | CC1C2CC1C(C)O2 | CC1OC2CC1C2C | false | CC1CC2CC1C2C | C1OC2CC1C2 | 112.172 | 31.606 | 1.4297 | 1 | 0 |
55,738 | 4.03654 | 1.1041 | 1.00595 | 2.9301 | 77.2 | -0.2389 | 0.0237 | 0.2626 | 1,242.5567 | 0.159588 | -419.140605 | -419.132229 | -419.131285 | -419.174225 | 31.583 | CC(=N)OC12CN(C1)C2 | CC(=N)OC12CN(C1)C2 | true | CC(C)CC12CC(C1)C2 | C1C2CN1C2 | 126.159 | 33.6567 | 0.06817 | 3 | 1 |
103,719 | 2.85487 | 1.21497 | 1.00403 | 4.4951 | 80.94 | -0.2685 | 0.0337 | 0.3022 | 1,253.0626 | 0.168035 | -403.149345 | -403.139071 | -403.138126 | -403.184102 | 37.323 | COC1(C)CC1(C)C#N | COC1(C)CC1(C)C#N | true | CCC1(C)CC1(C)CC | C1CC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
1,132 | 4.06437 | 1.54353 | 1.36761 | 1.0249 | 71.72 | -0.2419 | 0.0805 | 0.3224 | 1,021.1314 | 0.191749 | -312.131398 | -312.121927 | -312.120983 | -312.165172 | 34.217 | CC(C)OC(C)C | CC(C)OC(C)C | true | CC(C)CC(C)C | 102.177 | 31.357 | 1.8198 | 1 | 0 | |
116,610 | 3.3357 | 0.99418 | 0.84416 | 2.2078 | 77.45 | -0.2559 | 0.0043 | 0.2602 | 1,414.6537 | 0.146215 | -439.05122 | -439.042267 | -439.041323 | -439.086152 | 31.964 | CCN=C1OCC11CO1 | CCN=C1OCC12CO2 | false | CCCC1CCC12CC2 | N=C1OCC12CO2 | 127.143 | 32.611 | 0.204 | 3 | 0 |
34,584 | 3.58134 | 1.19138 | 0.92504 | 5.1665 | 85.05 | -0.2419 | -0.0748 | 0.1671 | 1,207.8857 | 0.125929 | -400.765548 | -400.757783 | -400.756838 | -400.798232 | 28.892 | N#CC1=CC=CCOC1 | N#CC1=CC=CCOC1 | true | CCC1CCCCCC1 | C1=CCOCC=C1 | 121.139 | 33.655 | 1.02278 | 2 | 0 |
33,661 | 3.05743 | 1.47125 | 1.39414 | 1.7656 | 82.91 | -0.2366 | 0.0337 | 0.2703 | 1,018.3235 | 0.149119 | -364.74708 | -364.739807 | -364.738863 | -364.778512 | 29.691 | C#CC12C3CC1CCN23 | C#CC12C3CCN1C2C3 | false | CCC12C3CCC1C2C3 | C1CN2C3CC1C32 | 119.167 | 34.782 | 0.4662 | 1 | 0 |
126,752 | 2.11762 | 1.61604 | 0.98684 | 3.5546 | 76.6 | -0.2132 | 0.0052 | 0.2183 | 1,220.9589 | 0.147074 | -435.257581 | -435.248246 | -435.247302 | -435.292936 | 32.407 | CCN1C=NOC1=NC | CCn1cnoc1=NC | false | CCC1CCCC1CC | N=c1[nH]cno1 | 127.147 | 31.654 | 0.0265 | 4 | 0 |
54,941 | 4.08446 | 0.93029 | 0.82829 | 2.2131 | 70.7 | -0.2428 | -0.0349 | 0.2078 | 1,357.9319 | 0.13578 | -455.173499 | -455.164547 | -455.163602 | -455.2082 | 31.746 | NC(=O)N1CC(C1)C=O | NC(=O)N1CC(C=O)C1 | false | CCC1CC(C(C)C)C1 | C1CNC1 | 128.131 | 30.7104 | -0.8042 | 2 | 1 |
98,546 | 3.80723 | 1.11908 | 0.94473 | 2.3114 | 74.33 | -0.2486 | 0.0117 | 0.2603 | 1,270.732 | 0.147058 | -439.082668 | -439.073766 | -439.072822 | -439.116878 | 32.188 | CNC(=O)C12CCC1O2 | CNC(=O)C12CCC1O2 | true | CCC(C)C12CCC1C2 | C1CC2OC12 | 127.143 | 30.9047 | -0.3362 | 2 | 1 |
101,098 | 3.31548 | 1.03632 | 0.92397 | 1.8935 | 81.91 | -0.2251 | 0.0716 | 0.2967 | 1,347.0031 | 0.19428 | -404.264348 | -404.255083 | -404.254139 | -404.298717 | 35.041 | CC(CO)C12CN(C1)C2 | CC(CO)C12CN(C1)C2 | true | CCC(C)C12CC(C1)C2 | C1C2CN1C2 | 127.187 | 35.1228 | -0.0696 | 2 | 1 |
89,279 | 2.30402 | 1.79955 | 1.19847 | 2.9801 | 72.93 | -0.2644 | 0.0131 | 0.2775 | 1,059.3888 | 0.146993 | -439.076081 | -439.067721 | -439.066777 | -439.108827 | 32.28 | CC12CC(O)C1C(=N)O2 | CC12CC(O)C1C(=N)O2 | true | CC1CC2(C)CC(C)C12 | N=C1OC2CCC12 | 127.143 | 31.3305 | 0.13337 | 3 | 2 |
73,595 | 2.32932 | 1.59907 | 1.30439 | 1.3202 | 85.24 | -0.2225 | 0.0331 | 0.2556 | 1,091.2659 | 0.170859 | -365.971738 | -365.963009 | -365.962064 | -366.00462 | 34.049 | CC12CCCN1C2C#C | C#CC1N2CCCC12C | false | CCC1C2CCCC12C | C1CC2CN2C1 | 121.183 | 36.966 | 0.8563 | 1 | 0 |
57,737 | 2.39752 | 1.21987 | 0.84919 | 8.9769 | 90.02 | -0.1519 | -0.0111 | 0.1407 | 1,305.2119 | 0.111248 | -412.942185 | -412.932297 | -412.931353 | -412.977068 | 35.786 | NC(N)=[NH+][C-](C#C)C#N | C#C[C-](C#N)[NH+]=C(N)N | false | CCC(CC)CC(C)C | 122.131 | 32.0335 | -2.97083 | 1 | 3 | |
81,226 | 2.4463 | 1.9514 | 1.72333 | 1.3086 | 78.69 | -0.2166 | 0.0766 | 0.2932 | 927.2358 | 0.172692 | -403.062593 | -403.055327 | -403.054383 | -403.093736 | 30.217 | CN1C2CC11COC1C2 | CN1C2CC3OCC31C2 | false | CC1C2CC3CCC31C2 | C1C2CC3(COC13)N2 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
41,055 | 3.21494 | 2.16858 | 1.91399 | 1.6969 | 73.55 | -0.2249 | 0.0504 | 0.2753 | 795.61 | 0.138065 | -384.553074 | -384.547279 | -384.546335 | -384.582732 | 25.501 | C1OC23C4C5C4C12CC35 | C1OC23C4CC12C1C4C13 | false | C1CC23C4CC12C1C4C13 | C1OC23C4CC12C1C4C13 | 120.151 | 29.693 | 0.6511 | 1 | 0 |
45,632 | 5.8465 | 0.88824 | 0.77849 | 5.399 | 73.22 | -0.2461 | -0.0164 | 0.2297 | 1,370.0533 | 0.113519 | -413.025819 | -413.017481 | -413.016537 | -413.059785 | 29.707 | N=C1CN=C(CC#N)N1 | N#CCC1=NCC(=N)N1 | false | CCCC1CCC(C)C1 | N=C1CN=CN1 | 122.131 | 33.3944 | -0.12095 | 3 | 2 |
38,503 | 3.12329 | 1.77449 | 1.59179 | 1.775 | 74.07 | -0.2414 | 0.0751 | 0.3166 | 911.7278 | 0.150041 | -401.883853 | -401.877179 | -401.876235 | -401.91454 | 27.947 | C1CC23OC12CC1NC31 | C1CC23OC12CC1NC13 | false | C1C2CC34CCC3(C4)C12 | C1CC23OC12CC1NC13 | 123.155 | 31.1097 | 0.0321 | 2 | 1 |
109,052 | 3.50058 | 1.11487 | 0.96633 | 1.9276 | 84.66 | -0.2292 | 0.0063 | 0.2355 | 1,302.4452 | 0.183696 | -387.097289 | -387.088783 | -387.087839 | -387.130512 | 32.961 | CCC1=CC2OC2CC1 | CCC1=CC2OC2CC1 | true | CCC1CCC2CC2C1 | C1=CC2OC2CC1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
15,770 | 4.69349 | 1.04065 | 0.94029 | 1.5828 | 69.56 | -0.2518 | 0.0392 | 0.291 | 1,259.7308 | 0.128217 | -383.68502 | -383.67605 | -383.675106 | -383.720941 | 30.722 | CC#CC(O)C1CO1 | CC#CC(O)C1CO1 | true | CCCC(C)C1CC1 | C1CO1 | 112.128 | 29.1968 | -0.2306 | 2 | 1 |
36,653 | 4.23197 | 0.93345 | 0.89122 | 1.6684 | 74.5 | -0.2336 | 0.0314 | 0.265 | 1,331.4871 | 0.133932 | -421.718323 | -421.709839 | -421.708895 | -421.752331 | 31.157 | C#CCOC1C2COC12 | C#CCOC1C2COC21 | false | CCCCC1C2CCC12 | C1OC2CC12 | 124.139 | 31.803 | 0.0334 | 2 | 0 |
113,579 | 3.6246 | 0.96797 | 0.90859 | 1.5168 | 79.07 | -0.2407 | 0.087 | 0.3277 | 1,393.7785 | 0.182275 | -424.211849 | -424.202706 | -424.201762 | -424.246675 | 33.602 | CCC1CC11COCO1 | CCC1CC12COCO2 | false | CCC1CC12CCCC2 | C1OCC2(CC2)O1 | 128.171 | 33.033 | 1.1594 | 2 | 0 |
52,591 | 2.5702 | 1.00754 | 0.79975 | 4.3053 | 77.8 | -0.2677 | 0.0139 | 0.2816 | 1,450.4811 | 0.121885 | -400.705104 | -400.695383 | -400.694438 | -400.742113 | 32.652 | CC#CC(C#N)C1CO1 | CC#CC(C#N)C1CO1 | true | CCCC(CC)C1CC1 | C1CO1 | 121.139 | 32.293 | 0.54828 | 2 | 0 |
87,192 | 3.55135 | 0.96375 | 0.88509 | 6.1455 | 75.92 | -0.2484 | 0.0243 | 0.2727 | 1,377.9767 | 0.170024 | -440.31242 | -440.302861 | -440.301917 | -440.346932 | 35.341 | CC1[NH2+]C1(C)CC([O-])=O | CC1[NH2+]C1(C)CC(=O)[O-] | false | CC(C)CC1(C)CC1C | C1C[NH2+]1 | 129.159 | 29.4164 | -2.1494 | 2 | 1 |
70,019 | 3.18611 | 1.45781 | 1.28492 | 1.7144 | 81 | -0.2321 | 0.0815 | 0.3137 | 1,082.4098 | 0.184339 | -387.068938 | -387.06096 | -387.060015 | -387.101355 | 31.564 | CC12CC1C1OCCC21 | CC12CC1C1OCCC12 | false | CC12CC1C1CCCC12 | C1CC2C3CC3C2O1 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
64,268 | 2.75963 | 1.44694 | 1.31048 | 1.8889 | 81.33 | -0.2365 | 0.068 | 0.3045 | 1,107.776 | 0.195394 | -404.336135 | -404.327596 | -404.326652 | -404.368418 | 34.679 | CC1(C)CC2NC2CO1 | CC1(C)CC2NC2CO1 | true | CC1(C)CCC2CC2C1 | C1CC2NC2CO1 | 127.187 | 35.3597 | 0.5257 | 2 | 1 |
87,444 | 4.35423 | 1.24629 | 1.13939 | 2.5175 | 77.03 | -0.2351 | 0.0609 | 0.296 | 1,101.1504 | 0.14686 | -401.814286 | -401.806547 | -401.805603 | -401.846677 | 30.105 | OC1CC11C2C3CC2N13 | OC1CC12C1C3CC1N32 | false | CC1CC12C1C3CC1C32 | C1C2C3C1N2C31CC1 | 123.155 | 30.8768 | -0.4239 | 2 | 1 |
132,357 | 1.90576 | 1.73369 | 0.91294 | 1.869 | 67.51 | -0.2607 | -0.0271 | 0.2336 | 1,159.5394 | 0.099904 | -486.011185 | -486.003659 | -486.002715 | -486.043711 | 27.93 | CC1=CC(F)=CC(F)=N1 | Cc1cc(F)cc(F)n1 | false | CC1CC(C)CC(C)C1 | c1ccncc1 | 129.109 | 28.89 | 1.66822 | 1 | 0 |
880 | 7.27394 | 2.15911 | 1.66492 | 1.5885 | 47.59 | -0.1858 | 0.0621 | 0.2479 | 671.6545 | 0.079713 | -376.605347 | -376.599148 | -376.598203 | -376.635026 | 22.992 | OC1=CN=C(O)N1 | Oc1cnc(O)[nH]1 | false | CC1CCC(C)C1 | c1c[nH]cn1 | 100.077 | 21.9173 | -0.1791 | 3 | 3 |
6,321 | 4.51629 | 1.11924 | 1.04334 | 3.441 | 58.99 | -0.2602 | -0.0315 | 0.2288 | 1,126.069 | 0.116048 | -436.992704 | -436.983632 | -436.982688 | -437.027511 | 30.857 | CC(OC(N)=O)C=O | CC(C=O)OC(N)=O | false | CCC(C)CC(C)C | 117.104 | 26.1944 | -0.3309 | 3 | 1 | |
73,705 | 2.68125 | 2.07163 | 1.40141 | 1.5274 | 74.26 | -0.2464 | 0.0972 | 0.3436 | 951.9349 | 0.16113 | -422.980847 | -422.973799 | -422.972855 | -423.011838 | 29.263 | CC12OCOC3C1CC23 | CC12OCOC3C1CC32 | false | CC12CCCC3C1CC32 | C1OC2C3CC2C3O1 | 126.155 | 30.827 | 0.7677 | 2 | 0 |
31,226 | 2.35991 | 1.27613 | 0.90199 | 1.7519 | 82.24 | -0.2259 | 0.0108 | 0.2368 | 1,359.8614 | 0.171181 | -403.201118 | -403.191785 | -403.190841 | -403.236089 | 33.635 | CCC1=C(CC)N=CO1 | CCc1ncoc1CC | false | CCC1CCCC1CC | c1cocn1 | 125.171 | 35.259 | 1.7994 | 2 | 0 |
117,184 | 3.7697 | 0.6838 | 0.66927 | 2.3615 | 76.85 | -0.2418 | -0.012 | 0.2298 | 1,787.1223 | 0.178306 | -461.358145 | -461.346754 | -461.34581 | -461.396496 | 38.631 | COCC(=O)C(C)CO | COCC(=O)C(C)CO | true | CCCC(C)C(C)CC | 132.159 | 33.1328 | -0.1697 | 3 | 1 | |
115,601 | 3.25973 | 0.99315 | 0.91055 | 3.0949 | 74.99 | -0.2427 | 0.053 | 0.2956 | 1,385.0954 | 0.180398 | -461.341805 | -461.331666 | -461.330721 | -461.377025 | 37.071 | CCC1OCC1(O)CO | CCC1OCC1(O)CO | true | CCC1CCC1(C)CC | C1COC1 | 132.159 | 32.0666 | -0.4814 | 3 | 2 |
101,246 | 3.28382 | 0.8534 | 0.80763 | 1.0604 | 79.41 | -0.2398 | 0.0616 | 0.3014 | 1,539.8194 | 0.192234 | -441.459843 | -441.449255 | -441.448311 | -441.495597 | 39.133 | CC1(C)NC1C(O)CO | CC1(C)NC1C(O)CO | true | CCC(C)C1CC1(C)C | C1CN1 | 131.175 | 34.0953 | -0.91 | 3 | 3 |
30,586 | 6.7487 | 0.62596 | 0.59665 | 2.2408 | 86.94 | -0.2025 | 0.011 | 0.2135 | 1,813.2734 | 0.12506 | -400.749243 | -400.740468 | -400.739524 | -400.784276 | 31.365 | OCC#CC1=CNC=C1 | OCC#Cc1cc[nH]c1 | false | CCCCC1CCCC1 | c1cc[nH]c1 | 121.139 | 34.7565 | 0.3585 | 1 | 2 |
25,300 | 3.22408 | 1.30833 | 0.93067 | 4.3047 | 72.44 | -0.2341 | -0.0832 | 0.1509 | 1,157.6514 | 0.101782 | -436.745457 | -436.737791 | -436.736847 | -436.778251 | 27.81 | O=CC(=O)C1=CNC=C1 | O=CC(=O)c1cc[nH]c1 | false | CCC(C)C1CCCC1 | c1cc[nH]c1 | 123.111 | 31.1872 | 0.3963 | 2 | 1 |
99,886 | 2.32028 | 1.28119 | 1.04061 | 2.2652 | 75.25 | -0.2631 | 0.0247 | 0.2878 | 1,220.1563 | 0.158597 | -419.18524 | -419.175552 | -419.174608 | -419.219907 | 35.436 | CC(CO)(C#N)C1CN1 | CC(C#N)(CO)C1CN1 | false | CCC(C)(CC)C1CC1 | C1CN1 | 126.159 | 32.5965 | -0.51962 | 3 | 2 |
69,845 | 2.2699 | 2.03535 | 1.49089 | 1.5085 | 80.9 | -0.2369 | 0.0898 | 0.3267 | 998.6333 | 0.182879 | -387.052607 | -387.044601 | -387.043657 | -387.084312 | 33.141 | CC12CC1C1CC2(C)O1 | CC12CC(O1)C1CC12C | false | CC12CC(C1)C1CC12C | C1C2OC1C1CC21 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
47,537 | 2.71073 | 1.5513 | 1.08601 | 2.7427 | 72.66 | -0.2625 | 0.0096 | 0.2721 | 1,096.5361 | 0.149417 | -439.073715 | -439.066034 | -439.065089 | -439.106121 | 29.702 | N=C1CC2OC2CCO1 | N=C1CC2OC2CCO1 | true | CC1CCCC2CC2C1 | N=C1CC2OC2CCO1 | 127.143 | 31.5737 | 0.54147 | 3 | 1 |
41,644 | 3.02011 | 1.94993 | 1.57442 | 1.9836 | 79.63 | -0.2358 | 0.0754 | 0.3112 | 917.3584 | 0.175904 | -365.976701 | -365.970417 | -365.969473 | -366.006931 | 27.296 | C1CC2C3C4C(C1)C2N34 | C1CC2C3C(C1)C1C2N31 | false | C1CC2C3C(C1)C1C2C31 | C1CC2C3C(C1)C1C2N31 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
118,657 | 1.92524 | 1.15487 | 0.86372 | 4.1585 | 76.82 | -0.2646 | 0.0185 | 0.2831 | 1,444.1027 | 0.168038 | -440.275042 | -440.264249 | -440.263305 | -440.312032 | 36.671 | CCOC(COC)C#N | CCOC(C#N)COC | false | CCCC(CC)CCC | 129.159 | 32.903 | 0.56148 | 3 | 0 | |
94,575 | 3.12284 | 1.13565 | 0.90798 | 2.3258 | 79.09 | -0.2415 | 0.0586 | 0.3001 | 1,329.8412 | 0.182489 | -424.188456 | -424.179355 | -424.17841 | -424.223319 | 33.45 | OC1COC1C1CCC1 | OC1COC1C1CCC1 | true | CC1CCC1C1CCC1 | C1CC(C2CCO2)C1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
110,307 | 2.21105 | 1.632 | 1.44697 | 2.4389 | 70.5 | -0.2396 | 0.0755 | 0.3151 | 1,029.1056 | 0.158664 | -460.111163 | -460.102285 | -460.101341 | -460.145047 | 33.287 | COC1C2C(O)C2C1O | COC1C(O)C2C(O)C12 | false | CCC1C(C)C2C(C)C12 | C1CC2CC12 | 130.143 | 29.7906 | -1.0172 | 3 | 2 |
1,187 | 4.34167 | 1.6366 | 1.63065 | 2.6199 | 63.41 | -0.2604 | 0.0669 | 0.3272 | 871.3942 | 0.168887 | -348.048844 | -348.039503 | -348.038559 | -348.08189 | 33.492 | CC(C)(CO)CO | CC(C)(CO)CO | true | CCC(C)(C)CC | 104.149 | 27.9526 | -0.0028 | 2 | 2 | |
104,900 | 2.08491 | 1.49636 | 1.02156 | 4.1823 | 80.85 | -0.2444 | 0.0227 | 0.2672 | 1,237.6601 | 0.170024 | -399.318578 | -399.308346 | -399.307402 | -399.353393 | 37.467 | CC1(C)NC1(CN)C#N | CC1(C)NC1(C#N)CN | false | CCC1(CC)CC1(C)C | C1CN1 | 125.175 | 34.6131 | -0.41072 | 3 | 2 |
79,568 | 2.25209 | 1.76865 | 1.31238 | 3.7013 | 78.89 | -0.2076 | 0.0708 | 0.2784 | 1,065.5266 | 0.169899 | -403.069172 | -403.06059 | -403.059646 | -403.101609 | 34.286 | CC12NC1C1C(O)C21C | CC12NC1C1C(O)C12C | false | CC1C2C3CC3(C)C12C | C1C2C1C1NC21 | 125.171 | 32.9325 | -0.2725 | 2 | 2 |
66,663 | 4.22082 | 1.27365 | 1.19286 | 2.1053 | 81.17 | -0.2215 | 0.0152 | 0.2366 | 1,073.231 | 0.122295 | -363.462447 | -363.45478 | -363.453836 | -363.494246 | 30.27 | CC12C3C4C1C4(C#C)N23 | C#CC12C3C4N1C4(C)C32 | false | CCC12C3C4C1C4(C)C32 | C12C3C1N1C2C31 | 117.151 | 32.576 | 0.0745 | 1 | 0 |
69,143 | 2.79627 | 1.7629 | 1.35319 | 4.9459 | 71.49 | -0.2451 | -0.0064 | 0.2387 | 975.6261 | 0.136726 | -417.985402 | -417.977972 | -417.977028 | -418.017006 | 29.246 | CC12CN1C(=O)N1CC21 | CC12CN1C(=O)N1CC12 | false | CC1C2CC2C2(C)CC12 | O=C1N2CC2C2CN12 | 124.143 | 31.001 | -0.1215 | 1 | 0 |
89,551 | 5.71438 | 0.90145 | 0.8924 | 2.9822 | 79.08 | -0.2241 | 0.0272 | 0.2513 | 1,366.0677 | 0.158793 | -419.181208 | -419.172749 | -419.171805 | -419.214482 | 32.025 | CN1CC2(C1)CC(=N)O2 | CN1CC2(CC(=N)O2)C1 | false | CC1CC2(C1)CC(C)C2 | N=C1CC2(CNC2)O1 | 126.159 | 33.6567 | 0.06817 | 3 | 1 |
48,836 | 2.91367 | 1.46629 | 1.15947 | 1.8734 | 75.3 | -0.2461 | -0.0221 | 0.224 | 1,068.6889 | 0.135949 | -421.820625 | -421.812871 | -421.811927 | -421.852997 | 29.582 | O=CC12CC1OCC=C2 | O=CC12C=CCOC1C2 | false | CCC12CCCCC1C2 | C1=CC2CC2OC1 | 124.139 | 31.994 | 0.5304 | 2 | 0 |
55,316 | 1.87626 | 1.73521 | 1.11483 | 2.4393 | 81.5 | -0.242 | -0.0135 | 0.2284 | 1,162.3869 | 0.156866 | -385.868724 | -385.859207 | -385.858263 | -385.903484 | 34.834 | CC(=O)C1CCC1C#C | C#CC1CCC1C(C)=O | false | CCC1CCC1C(C)C | C1CCC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
56,535 | 2.62269 | 1.17555 | 1.03003 | 1.9147 | 72.16 | -0.2623 | -0.041 | 0.2213 | 1,209.877 | 0.1437 | -439.103264 | -439.092854 | -439.091909 | -439.138785 | 36.815 | CC(C)(C=O)C(O)C#N | CC(C)(C=O)C(O)C#N | true | CCC(C)C(C)(C)CC | 127.143 | 31.4648 | 0.09598 | 3 | 1 | |
34,587 | 4.3502 | 1.1052 | 0.95451 | 1.5379 | 79.31 | -0.2374 | -0.0297 | 0.2077 | 1,221.049 | 0.123459 | -400.711508 | -400.703526 | -400.702582 | -400.744499 | 30.224 | C#CC1=NCC2(CC2)O1 | C#CC1=NCC2(CC2)O1 | true | CCC1CCC2(CC2)C1 | C1=NCC2(CC2)O1 | 121.139 | 34.185 | 0.5809 | 2 | 0 |
11,492 | 5.47204 | 1.15997 | 1.03175 | 4.3354 | 61.37 | -0.3022 | -0.0699 | 0.2323 | 1,091.6424 | 0.094335 | -398.610239 | -398.602602 | -398.601658 | -398.643494 | 26.31 | O=C(OC1CC1)C#N | N#CC(=O)OC1CC1 | false | CCC(C)CC1CC1 | C1CC1 | 111.1 | 24.727 | 0.21558 | 3 | 0 |
10,783 | 3.02577 | 1.90142 | 1.61139 | 1.1289 | 63.11 | -0.2579 | 0.0576 | 0.3155 | 878.2557 | 0.153768 | -422.062272 | -422.054178 | -422.053234 | -422.094166 | 31.31 | CC1C(O)C(O)C1O | CC1C(O)C(O)C1O | true | CC1C(C)C(C)C1C | C1CCC1 | 118.132 | 27.1844 | -1.2812 | 3 | 3 |
109,455 | 2.30377 | 1.4968 | 1.01112 | 1.8049 | 73.58 | -0.2295 | -0.0327 | 0.1968 | 1,189.5135 | 0.145778 | -439.043235 | -439.034281 | -439.033337 | -439.077332 | 32.561 | COC1C(=O)CC11CN1 | COC1C(=O)CC12CN2 | false | CCC1C(C)CC12CC2 | O=C1CC2(CN2)C1 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
17,474 | 4.24732 | 1.9636 | 1.67398 | 2.5856 | 66.61 | -0.2272 | 0.0721 | 0.2994 | 808.1742 | 0.143527 | -363.81452 | -363.807884 | -363.80694 | -363.844765 | 27.264 | OC12CC1N1CC1C2 | OC12CC3CN3C1C2 | false | CC12CC3CC3C1C2 | C1C2CC2N2CC12 | 111.144 | 28.4658 | -0.4223 | 2 | 1 |
30,432 | 2.28663 | 1.49096 | 0.91806 | 3.1783 | 83.52 | -0.1762 | 0.0355 | 0.2117 | 1,297.999 | 0.157572 | -419.235716 | -419.22553 | -419.224586 | -419.272898 | 34.687 | CN=C1OC(C)=CN1C | CN=c1oc(C)cn1C | false | CCC1CC(C)CC1C | N=c1[nH]cco1 | 126.159 | 33.903 | 0.45702 | 3 | 0 |
71,600 | 2.09063 | 1.97934 | 1.67719 | 1.4454 | 78.49 | -0.2364 | 0.0747 | 0.3111 | 969.8835 | 0.171845 | -403.10144 | -403.093426 | -403.092482 | -403.133325 | 32.288 | CC12CCC3N1CC23O | CC12CCC3N1CC32O | false | CC12CCC3C1CC32C | C1CC2C3CN2C13 | 125.171 | 33.0828 | -0.0322 | 2 | 1 |
24,973 | 4.84117 | 1.24765 | 1.00556 | 1.6759 | 69.53 | -0.1964 | 0.0307 | 0.2272 | 1,108.7617 | 0.114581 | -453.945779 | -453.938409 | -453.937465 | -453.977832 | 27.502 | N=C1NC2=C(COC2)O1 | N=c1[nH]c2c(o1)COC2 | false | CC1CC2CCCC2C1 | N=c1[nH]c2c(o1)COC2 | 126.115 | 27.4064 | 0.11737 | 3 | 2 |
98,078 | 3.27746 | 0.96898 | 0.82242 | 1.5002 | 75.26 | -0.2371 | -0.0693 | 0.1678 | 1,438.6899 | 0.157132 | -456.366421 | -456.355829 | -456.354885 | -456.402622 | 37.218 | CNC(=N)C(=O)C(C)O | CNC(=N)C(=O)C(C)O | true | CCC(C)C(C)C(C)C | 130.147 | 33.4742 | -0.86703 | 3 | 3 | |
43,088 | 3.25651 | 1.70679 | 1.59631 | 1.9939 | 70.11 | -0.2348 | -0.0186 | 0.2162 | 887.1251 | 0.139491 | -421.849365 | -421.84321 | -421.842266 | -421.879762 | 25.807 | O=C1C2CC3CC1C2O3 | O=C1C2CC3CC1C2O3 | true | CC1C2CC3CC1C2C3 | O=C1C2CC3CC1C2O3 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
43,707 | 4.56618 | 1.17767 | 1.06388 | 3.0655 | 76.63 | -0.2399 | -0.0249 | 0.215 | 1,134.6034 | 0.147615 | -401.872289 | -401.864983 | -401.864038 | -401.904341 | 29.293 | O=C1CC2(C1)C1CN2C1 | O=C1CC2(C1)C1CN2C1 | true | CC1CC2(C1)C1CC2C1 | O=C1CC2(C1)C1CN2C1 | 123.155 | 32.035 | 0.0335 | 2 | 0 |
131,764 | 2.05855 | 1.79676 | 1.00948 | 3.2584 | 62.42 | -0.3116 | -0.0896 | 0.222 | 1,073.1217 | 0.077397 | -468.759853 | -468.752125 | -468.751181 | -468.793145 | 26.834 | OCC1=NON=C1C#N | N#Cc1nonc1CO | false | CCC1CCCC1CC | c1cnon1 | 125.087 | 24.9358 | -0.56642 | 5 | 1 |
12,355 | 2.98252 | 2.01978 | 1.51396 | 2.2641 | 68.1 | -0.2514 | 0.0158 | 0.2671 | 884.8187 | 0.15526 | -384.954115 | -384.946569 | -384.945625 | -384.985575 | 29.728 | OC1CC=CCC1O | OC1CC=CCC1O | true | CC1CCCCC1C | C1=CCCCC1 | 114.144 | 30.3876 | 0.0582 | 2 | 2 |
75,136 | 2.49944 | 1.43461 | 1.1498 | 2.9836 | 85.38 | -0.232 | -0.0373 | 0.1947 | 1,190.3335 | 0.180989 | -387.149952 | -387.140182 | -387.139238 | -387.184681 | 36.255 | CC1=CCC(C)(C)C1=O | CC1=CCC(C)(C)C1=O | true | CC1CCC(C)(C)C1C | O=C1C=CCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
8,283 | 5.88059 | 0.96531 | 0.91322 | 3.0036 | 73.29 | -0.2258 | -0.0234 | 0.2024 | 1,296.8608 | 0.163856 | -365.045576 | -365.036883 | -365.035939 | -365.079594 | 30.879 | CC1CN(CC=O)C1 | CC1CN(CC=O)C1 | true | CCCC1CC(C)C1 | C1CNC1 | 113.16 | 31.668 | 0.137 | 2 | 0 |
33,557 | 2.22012 | 1.67552 | 1.22575 | 4.0668 | 68.48 | -0.286 | -0.016 | 0.27 | 1,012.2457 | 0.088685 | -415.579868 | -415.571889 | -415.570945 | -415.613175 | 28.498 | C#CC1(COC=N1)C#N | C#CC1(C#N)COC=N1 | false | CCC1(CC)CCCC1 | C1=NCCO1 | 120.111 | 31.621 | -0.05952 | 3 | 0 |
120,040 | 2.38347 | 1.11067 | 0.86003 | 1.8972 | 82.67 | -0.2389 | 0.0782 | 0.3171 | 1,453.3016 | 0.203597 | -425.405657 | -425.395118 | -425.394174 | -425.441833 | 37.801 | COCC1C(C)OC1C | COCC1C(C)OC1C | true | CCCC1C(C)CC1C | C1COC1 | 130.187 | 35.375 | 1.0562 | 2 | 0 |
63,472 | 2.78825 | 1.21759 | 1.0872 | 1.9345 | 79.88 | -0.2402 | 0.0713 | 0.3115 | 1,236.549 | 0.17959 | -424.194603 | -424.184709 | -424.183764 | -424.228827 | 38.126 | CC1(O)CC1(O)C1CC1 | CC1(O)CC1(O)C1CC1 | true | CC1(C)CC1(C)C1CC1 | C1CC1C1CC1 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
88,990 | 3.09926 | 1.05977 | 0.92891 | 2.9962 | 71.61 | -0.2382 | 0.0577 | 0.296 | 1,306.2779 | 0.156509 | -460.096761 | -460.087244 | -460.0863 | -460.132339 | 34.89 | OC1CC1OC1CC1O | OC1CC1OC1CC1O | true | CC1CC1CC1CC1C | C1CC1OC1CC1 | 130.143 | 29.9086 | -0.7306 | 3 | 2 |
21,273 | 7.27807 | 1.38368 | 1.17239 | 1.2691 | 56.76 | -0.2318 | 0.0165 | 0.2483 | 964.4223 | 0.096397 | -431.917927 | -431.910627 | -431.909682 | -431.949566 | 26.03 | COC1=NC(N)=NO1 | COc1nc(N)no1 | false | CCC1CCC(C)C1 | c1ncon1 | 115.092 | 25.2624 | -0.3396 | 5 | 1 |
72,102 | 2.82385 | 1.69685 | 1.56626 | 0.8235 | 73.51 | -0.2323 | 0.0781 | 0.3103 | 943.0834 | 0.161972 | -423.028518 | -423.021396 | -423.020452 | -423.059619 | 29.552 | OC12CC3CC1C2CO3 | OC12CC3CC1C2CO3 | true | CC12CC3CCC1C2C3 | C1OC2CC3C1C3C2 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
82,174 | 2.74892 | 1.61047 | 1.26292 | 1.8125 | 81.17 | -0.2508 | 0.0843 | 0.3351 | 1,091.9684 | 0.182693 | -387.080864 | -387.072519 | -387.071574 | -387.11316 | 33.443 | CC1C2CC2C2(C)OC12 | CC1C2CC2C2(C)OC12 | true | CC1C2CC2C2(C)CC12 | C1C2CC2C2OC12 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
22,817 | 2.19273 | 1.53979 | 0.96426 | 0.482 | 83.71 | -0.2392 | 0.0148 | 0.254 | 1,240.8626 | 0.171137 | -403.132994 | -403.124149 | -403.123205 | -403.166406 | 34.114 | CC1CC=CCC1=NO | CC1CC=CCC1=NO | true | CCC1CCCCC1C | N=C1CC=CCC1 | 125.171 | 36.7595 | 1.8027 | 2 | 1 |
98,635 | 4.37374 | 0.8577 | 0.80798 | 4.592 | 73.36 | -0.2511 | -0.0285 | 0.2226 | 1,455.2041 | 0.145846 | -439.129712 | -439.120266 | -439.119322 | -439.165435 | 33.308 | CCC(=O)C1CC(=O)N1 | CCC(=O)C1CC(=O)N1 | true | CCC(C)C1CC(C)C1 | O=C1CCN1 | 127.143 | 31.8457 | -0.146 | 2 | 1 |
30,749 | 3.09911 | 1.25239 | 0.93922 | 0.573 | 76.54 | -0.1813 | 0.0373 | 0.2186 | 1,264.3937 | 0.146763 | -439.099903 | -439.090307 | -439.089363 | -439.134491 | 34.315 | COC1=C(N)C(C)=CO1 | COc1occ(C)c1N | false | CCC1CCC(C)C1C | c1ccoc1 | 127.143 | 34.4094 | 1.17882 | 3 | 1 |
84,721 | 2.39559 | 1.54743 | 1.16123 | 1.8067 | 87.21 | -0.224 | -0.04 | 0.184 | 1,134.7865 | 0.160158 | -385.908653 | -385.900078 | -385.899134 | -385.941624 | 33.005 | CC1=CC(O)C=CC=C1 | CC1=CC(O)C=CC=C1 | true | CC1CCCCC(C)C1 | C1=CC=CCC=C1 | 122.167 | 38.0438 | 1.4196 | 1 | 1 |
74,956 | 3.18635 | 1.64443 | 1.44619 | 0.2967 | 68.25 | -0.2252 | 0.0485 | 0.2736 | 942.7247 | 0.139969 | -455.177786 | -455.170934 | -455.16999 | -455.208782 | 28.021 | NC1=NC2COC(C2)O1 | NC1=NC2COC(C2)O1 | true | CC1CC2CCC(C1)C2 | C1=NC2COC(C2)O1 | 128.131 | 30.8524 | -0.5537 | 4 | 1 |
125,493 | 4.72076 | 1.05252 | 0.90971 | 2.7945 | 78.48 | -0.2472 | 0.0136 | 0.2608 | 1,304.4508 | 0.14925 | -398.148301 | -398.140041 | -398.139097 | -398.182083 | 30.161 | CC1=NN(C=N1)C1CC1 | Cc1ncn(C2CC2)n1 | false | CC1CCC(C2CC2)C1 | c1ncn(C2CC2)n1 | 123.159 | 33.03 | 0.92142 | 3 | 0 |
57,172 | 3.12593 | 1.20039 | 0.87022 | 7.7722 | 73.65 | -0.2122 | -0.0585 | 0.1538 | 1,223.2273 | 0.099429 | -470.041313 | -470.031883 | -470.030939 | -470.075378 | 34.012 | NC(=[NH2+])[C-](O)C(=O)C#N | N#CC(=O)[C-](O)C(N)=[NH2+] | false | CCC(C)C(C)C(C)C | 127.103 | 26.9186 | -2.90013 | 3 | 3 | |
46,923 | 3.37171 | 1.38077 | 1.07851 | 5.228 | 71.99 | -0.2475 | 0.0497 | 0.2972 | 1,107.7205 | 0.150674 | -439.111088 | -439.103439 | -439.102495 | -439.143413 | 29.752 | O=C1NCC2CC2CO1 | O=C1NCC2CC2CO1 | true | CC1CCC2CC2CC1 | O=C1NCC2CC2CO1 | 127.143 | 30.9477 | 0.3623 | 2 | 1 |
107,030 | 3.03598 | 1.29419 | 1.08105 | 2.5809 | 63.65 | -0.2565 | 0.057 | 0.3135 | 1,124.7398 | 0.134397 | -496.043976 | -496.035187 | -496.034242 | -496.077806 | 32.638 | OCC12OC1C(O)C2O | OCC12OC1C(O)C2O | true | CCC12CC1C(C)C2C | C1CC2OC12 | 132.115 | 26.7034 | -2.1483 | 4 | 3 |
57,867 | 2.57919 | 1.11787 | 0.88527 | 2.0081 | 78.2 | -0.2633 | -0.0307 | 0.2326 | 1,376.2244 | 0.168655 | -440.348607 | -440.338024 | -440.33708 | -440.384783 | 36.904 | CC(C)C(=O)N(C)C=O | CC(C)C(=O)N(C)C=O | true | CCC(C)C(C)C(C)C | 129.159 | 33.672 | 0.2572 | 2 | 0 | |
75,632 | 2.05831 | 1.85494 | 1.19726 | 1.984 | 69.65 | -0.2444 | -0.0297 | 0.2147 | 1,067.9597 | 0.132108 | -458.94686 | -458.937406 | -458.936462 | -458.981044 | 34.041 | CC12OC1(C)C(=O)C2O | CC12OC1(C)C(O)C2=O | false | CC1C(C)C2(C)CC12C | O=C1CC2OC12 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
10,946 | 4.05973 | 1.53244 | 1.35105 | 2.7055 | 68.8 | -0.2432 | -0.0272 | 0.216 | 956.0798 | 0.140951 | -363.829937 | -363.822183 | -363.821238 | -363.862219 | 28.725 | CC12CN1C(C2)C=O | CC12CC(C=O)N1C2 | false | CCC1CC2(C)CC12 | C1CN2CC12 | 111.144 | 29.58 | 0.0319 | 2 | 0 |
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