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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
131,495 | 3.93306 | 1.19059 | 1.02336 | 3.5291 | 75.79 | -0.2271 | 0.0268 | 0.2539 | 1,166.1734 | 0.137576 | -417.99631 | -417.988547 | -417.987603 | -418.029302 | 29.559 | OC1CC1N1C=CC=N1 | OC1CC1n1cccn1 | false | CC1CC1C1CCCC1 | c1cnn(C2CC2)c1 | 124.143 | 31.8878 | 0.1888 | 3 | 1 |
78,736 | 3.35531 | 1.26476 | 1.22192 | 3.4713 | 77.24 | -0.2487 | -0.0274 | 0.2213 | 1,098.3658 | 0.147332 | -401.895793 | -401.887916 | -401.886972 | -401.92823 | 30.204 | CC1C2CC3(C=O)C2N13 | CC1C2CC3(C=O)C2N13 | true | CCC12CC3C(C)C1C32 | C1C2CN3C1C23 | 123.155 | 31.991 | 0.0303 | 2 | 0 |
120,346 | 4.09318 | 0.98499 | 0.8745 | 1.5076 | 80.98 | -0.2195 | 0.0124 | 0.2319 | 1,377.936 | 0.171329 | -403.109132 | -403.100556 | -403.099612 | -403.142866 | 32.063 | COCC1C=CC2CN12 | COCC1C=CC2CN12 | true | CCCC1CCC2CC12 | C1=CC2CN2C1 | 125.171 | 35.298 | 0.2554 | 2 | 0 |
55,112 | 3.58001 | 1.19463 | 1.06308 | 5.4288 | 72.39 | -0.2524 | 0.017 | 0.2693 | 1,152.2877 | 0.148612 | -439.079233 | -439.071234 | -439.07029 | -439.111947 | 30.869 | [O-]C(=O)C1CC2(C[NH2+]2)C1 | O=C([O-])C1CC2(C[NH2+]2)C1 | false | CC(C)C1CC2(CC2)C1 | C1CC2(C1)C[NH2+]2 | 127.143 | 27.2544 | -2.5379 | 2 | 1 |
946 | 5.97845 | 2.80397 | 1.9111 | 2.0249 | 59.71 | -0.2239 | -0.0357 | 0.1881 | 622.82 | 0.093523 | -319.610687 | -319.605198 | -319.604254 | -319.639661 | 21.081 | NC1=NC=CN=C1 | Nc1cnccn1 | false | CC1CCCCC1 | c1cnccn1 | 95.105 | 26.4444 | 0.0588 | 3 | 1 |
83,383 | 2.60515 | 1.91914 | 1.58021 | 1.1614 | 78.68 | -0.2041 | 0.0645 | 0.2686 | 949.9914 | 0.172681 | -403.056011 | -403.048772 | -403.047828 | -403.087025 | 30.258 | CN1C2CCC11COC21 | CN1C2CCC13COC23 | false | CC1C2CCC13CCC23 | C1CC23COC2C1N3 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
56,121 | 4.02572 | 0.79823 | 0.66906 | 7.2641 | 73.66 | -0.2515 | -0.0434 | 0.2081 | 1,555.3355 | 0.110371 | -453.950171 | -453.940755 | -453.939811 | -453.985249 | 33.537 | [O-]C(=O)CNC(=[NH2+])C#C | C#CC(=[NH2+])NCC(=O)[O-] | false | CCC(C)CCC(C)C | 126.115 | 28.7751 | -3.8833 | 2 | 2 | |
97,197 | 3.23107 | 1.07874 | 0.85207 | 2.6563 | 86.53 | -0.2385 | 0.0271 | 0.2656 | 1,426.3266 | 0.194692 | -404.375831 | -404.366368 | -404.365423 | -404.410233 | 35.266 | CN=C1CC(C)CCO1 | CN=C1CC(C)CCO1 | true | CCC1CCCC(C)C1 | N=C1CCCCO1 | 127.187 | 37.709 | 1.4612 | 2 | 0 |
99,192 | 5.21382 | 0.78474 | 0.73115 | 1.6682 | 65.36 | -0.2631 | -0.0065 | 0.2566 | 1,515.4141 | 0.13418 | -496.098427 | -496.089201 | -496.088256 | -496.134314 | 31.438 | OCC(=O)OC1COC1 | O=C(CO)OC1COC1 | false | CCC(C)CC1CCC1 | C1COC1 | 132.115 | 27.7848 | -1.0793 | 4 | 1 |
52,948 | 3.11507 | 0.95562 | 0.8542 | 1.1325 | 88.8 | -0.2046 | 0.0475 | 0.252 | 1,450.81 | 0.157092 | -385.840366 | -385.83058 | -385.829636 | -385.876471 | 35.178 | CC#CC12CC1(O)CC2 | CC#CC12CCC1(O)C2 | false | CCCC12CCC1(C)C2 | C1CC2CC12 | 122.167 | 34.6838 | 0.9247 | 1 | 1 |
132,557 | 3.09701 | 1.4083 | 0.97463 | 2.8626 | 73.48 | -0.2176 | -0.0405 | 0.1772 | 1,132.2744 | 0.112818 | -458.159197 | -458.151154 | -458.15021 | -458.192033 | 30.027 | CC1=NC(N)=CN=C1F | Cc1nc(N)cnc1F | false | CC1CCC(C)C(C)C1 | c1cnccn1 | 127.122 | 31.1394 | 0.50632 | 3 | 1 |
81,687 | 3.24592 | 1.26773 | 1.21483 | 0.1818 | 81.84 | -0.2069 | 0.0845 | 0.2914 | 1,174.1715 | 0.195491 | -404.317857 | -404.309434 | -404.30849 | -404.350397 | 33.654 | CC1C2CN1CC(C)O2 | CC1CN2CC(O1)C2C | false | CC1CC2CC(C1)C2C | C1CN2CC(C2)O1 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
68,292 | 2.85177 | 1.43208 | 1.33121 | 1.9006 | 75.15 | -0.2385 | 0.0772 | 0.3156 | 1,056.8464 | 0.158085 | -422.936936 | -422.928782 | -422.927838 | -422.969687 | 31.272 | CC12CC(O1)C21COC1 | CC12CC(O1)C21COC1 | true | CC12CC(C1)C21CCC1 | C1C2OC1C21COC1 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
36,583 | 2.90626 | 0.92551 | 0.76577 | 1.3769 | 84.6 | -0.2484 | 0.0369 | 0.2853 | 1,485.2215 | 0.14491 | -364.715038 | -364.705429 | -364.704485 | -364.749866 | 35.651 | C#CCCC1(CN1)C#C | C#CCCC1(C#C)CN1 | false | CCCCC1(CC)CC1 | C1CN1 | 119.167 | 37.6337 | 0.375 | 1 | 1 |
115,917 | 3.43177 | 1.05414 | 0.8926 | 1.7912 | 84.94 | -0.2563 | 0.0824 | 0.3387 | 1,390.1584 | 0.207472 | -388.300624 | -388.291821 | -388.290877 | -388.334165 | 34.337 | CCC1CCC2OC2C1 | CCC1CCC2OC2C1 | true | CCC1CCC2CC2C1 | C1CCC2OC2C1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
89,064 | 3.94446 | 0.87734 | 0.79388 | 1.5805 | 79.58 | -0.2377 | 0.087 | 0.3247 | 1,516.4536 | 0.180246 | -424.177789 | -424.168068 | -424.167124 | -424.21368 | 35.244 | CC1OC1COC1CC1 | CC1OC1COC1CC1 | true | CC1CC1CCC1CC1 | C1CC1OCC1CO1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
49,796 | 2.65614 | 1.54656 | 1.00365 | 1.7517 | 79.22 | -0.2262 | -0.0203 | 0.2058 | 1,147.5049 | 0.138327 | -418.063153 | -418.055336 | -418.054392 | -418.095656 | 29.653 | N=CN1C=CCCC1=O | N=CN1C=CCCC1=O | true | CCC1CCCCC1C | O=C1CCC=CN1 | 124.143 | 34.0037 | 0.72957 | 2 | 1 |
62,138 | 4.7793 | 0.67304 | 0.64676 | 4.0368 | 77.61 | -0.2636 | 0.0147 | 0.2783 | 1,697.7797 | 0.15833 | -419.255457 | -419.245245 | -419.244301 | -419.29212 | 35.318 | CC(CNC=O)CC#N | CC(CC#N)CNC=O | false | CCCCC(C)CCC | 126.159 | 33.4607 | 0.28218 | 2 | 1 | |
106,233 | 2.64284 | 1.41011 | 1.22012 | 2.0515 | 79.92 | -0.2265 | 0.0075 | 0.234 | 1,123.6835 | 0.17103 | -403.121993 | -403.113242 | -403.112298 | -403.155419 | 33.523 | CN1C2CC=CC12CO | CN1C2CC=CC21CO | false | CCC12CCCC1C2C | C1=CC2NC2C1 | 125.171 | 35.1248 | -0.0086 | 2 | 1 |
67,756 | 2.5518 | 2.00016 | 1.59037 | 2.5839 | 72.63 | -0.2227 | -0.0334 | 0.1893 | 895.5387 | 0.124559 | -400.72952 | -400.722342 | -400.721398 | -400.760821 | 28.379 | CC12C=CC3C(N13)C2=O | CC12C=CC3C(C1=O)N32 | false | CC1C2C3CCC1(C)C32 | O=C1C2C=CC3C1N23 | 121.139 | 31.967 | -0.0496 | 2 | 0 |
107,758 | 3.46898 | 1.4081 | 1.35738 | 1.2378 | 80.03 | -0.2283 | 0.0836 | 0.3119 | 1,065.1397 | 0.184792 | -387.10091 | -387.093378 | -387.092434 | -387.132651 | 31.15 | CCC12CC3C(C1)C3O2 | CCC12CC3C(C1)C3O2 | true | CCC12CC3C(C1)C3C2 | C1C2CC3C1C3O2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
52,997 | 3.23525 | 0.94945 | 0.83987 | 2.3037 | 84.17 | -0.2277 | 0.0214 | 0.249 | 1,441.5294 | 0.146157 | -401.875819 | -401.866448 | -401.865504 | -401.911674 | 33.629 | CC#CC12CN1CC2O | CC#CC12CN1CC2O | true | CCCC12CC1CC2C | C1CN2CC12 | 123.155 | 33.7608 | -0.5614 | 2 | 1 |
127,009 | 3.01216 | 1.22652 | 0.94511 | 5.0183 | 74.88 | -0.2261 | 0.0175 | 0.2437 | 1,264.6202 | 0.147583 | -435.259932 | -435.250796 | -435.249852 | -435.29487 | 31.985 | CCOC1=CN=NN1C | CCOc1cnnn1C | false | CCCC1CCCC1C | c1c[nH]nn1 | 127.147 | 32.172 | 0.2138 | 4 | 0 |
68,396 | 2.54622 | 1.99717 | 1.44566 | 1.3356 | 73.76 | -0.21 | 0.0712 | 0.2811 | 944.9231 | 0.162189 | -419.148207 | -419.141172 | -419.140228 | -419.179009 | 29.946 | OC12CN(C1)CC1NC21 | OC12CN(CC3NC31)C2 | false | CC12CC(CC3CC31)C2 | C1C2CN1CC1NC21 | 126.159 | 32.1015 | -1.6129 | 3 | 2 |
37,504 | 3.74173 | 2.03342 | 1.7635 | 1.4355 | 78.07 | -0.2205 | 0.0111 | 0.2315 | 822.9932 | 0.152245 | -364.756808 | -364.751308 | -364.750364 | -364.786196 | 24.983 | C1C2C3C4C=CC3N1C24 | C1=CC2C3C1C1C3CN21 | false | C1CC2C3C1C1CC3C12 | C1=CC2C3C1C1C3CN21 | 119.167 | 33.892 | 0.4848 | 1 | 0 |
119,658 | 3.66734 | 1.12322 | 1.00275 | 1.0164 | 83.81 | -0.2442 | 0.0983 | 0.3425 | 1,287.707 | 0.182264 | -387.013634 | -387.005258 | -387.004314 | -387.047155 | 32.35 | CCOC12CC3C1CC23 | CCOC12CC3C1CC32 | false | CCCC12CC3C1CC32 | C1C2C3CC2C13 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
70,735 | 2.35514 | 1.57765 | 1.17608 | 1.1657 | 85.33 | -0.2424 | 0.0851 | 0.3274 | 1,165.8597 | 0.207878 | -388.290201 | -388.281738 | -388.280794 | -388.322577 | 34.396 | CC12CC1CCCOC2 | CC12COCCCC1C2 | false | CC12CCCCCC1C2 | C1COCC2CC2C1 | 126.199 | 36.267 | 1.823 | 1 | 0 |
65,339 | 3.65302 | 1.0196 | 0.96664 | 4.2054 | 78.17 | -0.267 | 0.0242 | 0.2912 | 1,274.0734 | 0.146677 | -401.934429 | -401.925524 | -401.92458 | -401.968215 | 33.398 | OC1(CC1C#N)C1CC1 | N#CC1CC1(O)C1CC1 | false | CCC1CC1(C)C1CC1 | C1CC1C1CC1 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
23,939 | 9.6079 | 0.69935 | 0.6519 | 5.4772 | 86.16 | -0.2623 | -0.0886 | 0.1737 | 1,550.5251 | 0.06731 | -414.419778 | -414.412691 | -414.411746 | -414.452191 | 24.874 | N#CC#CC1=NC=CO1 | N#CC#Cc1ncco1 | false | CCCCC1CCCC1 | c1cocn1 | 118.095 | 28.994 | 0.54968 | 3 | 0 |
43,934 | 3.72127 | 1.49006 | 1.3091 | 2.5464 | 72.18 | -0.2382 | 0.0091 | 0.2473 | 974.9859 | 0.139337 | -417.947479 | -417.941001 | -417.940056 | -417.978189 | 26.988 | O=C1NC23CN(C2)CC13 | O=C1NC23CN(CC12)C3 | false | CC1CC23CC(CC12)C3 | O=C1NC23CN(CC12)C3 | 124.143 | 30.8037 | -1.1996 | 2 | 1 |
87,204 | 3.87809 | 0.87728 | 0.83688 | 2.1169 | 83.24 | -0.2312 | 0.0776 | 0.3088 | 1,473.5906 | 0.192494 | -404.295903 | -404.286048 | -404.285104 | -404.330716 | 36.999 | CC1(CN2CC2)CC1O | CC1(CN2CC2)CC1O | true | CC1CC1(C)CC1CC1 | C1CC1CN1CC1 | 127.187 | 35.1708 | 0.0729 | 2 | 1 |
122,617 | 3.63569 | 0.83256 | 0.71137 | 2.4664 | 74.07 | -0.2284 | 0.0268 | 0.2552 | 1,562.6854 | 0.159436 | -456.316979 | -456.307588 | -456.306644 | -456.352281 | 33.452 | OCCNC1COC1=N | N=C1OCC1NCCO | false | CCCCC1CCC1C | N=C1CCO1 | 130.147 | 32.5552 | -1.05563 | 4 | 3 |
114,671 | 3.50986 | 1.09071 | 1.00502 | 1.8784 | 70.42 | -0.2533 | 0.0693 | 0.3227 | 1,225.2073 | 0.16006 | -460.125077 | -460.116894 | -460.11595 | -460.157879 | 31.853 | OCC1CC2OC1C2O | OCC1CC2OC1C2O | true | CCC1CC2CC1C2C | C1CC2CC1O2 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
102,920 | 2.59232 | 0.81526 | 0.64802 | 2.0118 | 79.88 | -0.2473 | -0.0362 | 0.2111 | 1,697.2086 | 0.154627 | -422.988724 | -422.978013 | -422.977069 | -423.025793 | 36.798 | COC(CCC#C)C=O | C#CCCC(C=O)OC | false | CCCCC(CC)CC | 126.155 | 34.928 | 0.6137 | 2 | 0 | |
52,385 | 4.59983 | 0.62594 | 0.5609 | 1.4273 | 64.79 | -0.2664 | -0.0935 | 0.1729 | 1,823.6758 | 0.108434 | -494.93199 | -494.922239 | -494.921295 | -494.969266 | 31.369 | O=CCCOC(=O)C=O | O=CCCOC(=O)C=O | true | CCCCCC(C)CC | 130.099 | 27.704 | -0.6825 | 4 | 0 | |
78,730 | 4.84428 | 1.18601 | 1.08366 | 4.7998 | 66.77 | -0.2556 | -0.0109 | 0.2447 | 1,064.6235 | 0.100645 | -436.612174 | -436.605018 | -436.604074 | -436.64373 | 27.517 | OC1C2C3C1OC23C#N | N#CC12OC3C(O)C1C32 | false | CCC12CC3C(C)C1C32 | C1C2OC3C1C23 | 123.111 | 26.2038 | -0.73192 | 3 | 1 |
10,089 | 2.67308 | 1.52795 | 1.32029 | 3.786 | 58.07 | -0.2653 | 0.0031 | 0.2684 | 990.1709 | 0.129176 | -458.019041 | -458.010362 | -458.009417 | -458.052907 | 30.389 | OCC(CO)OC=O | O=COC(CO)CO | false | CCCC(CC)CC | 120.104 | 25.1086 | -1.4874 | 4 | 2 | |
128,736 | 2.19243 | 1.52266 | 0.95896 | 2.0465 | 64.08 | -0.2673 | -0.0389 | 0.2284 | 1,186.9706 | 0.111751 | -491.024456 | -491.01585 | -491.014906 | -491.058663 | 29.91 | COC1=NON=C1CO | COc1nonc1CO | false | CCC1CCCC1CC | c1cnon1 | 130.103 | 26.7728 | -0.4295 | 5 | 1 |
62,936 | 1.80452 | 1.76412 | 1.4595 | 0.2285 | 91.65 | -0.2464 | 0.0815 | 0.3278 | 1,148.8516 | 0.227261 | -352.338159 | -352.328247 | -352.327303 | -352.371438 | 40.115 | CC1(C)C2CC2C1(C)C | CC1(C)C2CC2C1(C)C | true | CC1(C)C2CC2C1(C)C | C1CC2CC12 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
60,835 | 2.42721 | 1.18863 | 0.8394 | 2.7388 | 70.91 | -0.2534 | -0.0678 | 0.1856 | 1,314.3683 | 0.130809 | -458.983659 | -458.973631 | -458.972687 | -459.019655 | 33.995 | CC(C=O)C(C=O)C=O | CC(C=O)C(C=O)C=O | true | CCC(C)C(CC)CC | 128.127 | 30.846 | -0.1646 | 3 | 0 | |
68,548 | 2.36462 | 1.9086 | 1.51869 | 1.4867 | 79.69 | -0.2324 | 0.0119 | 0.2443 | 971.488 | 0.158977 | -385.837398 | -385.82966 | -385.828716 | -385.869054 | 31.36 | CC12CC(C=C1)C21CO1 | CC12C=CC(C1)C21CO1 | false | CC12CCC(C1)C21CC1 | C1=CC2CC1C21CO1 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
6,686 | 4.34268 | 0.8143 | 0.7724 | 4.0072 | 77.26 | -0.2668 | 0.0207 | 0.2874 | 1,512.6241 | 0.140287 | -326.721209 | -326.711708 | -326.710764 | -326.758846 | 32.505 | CC(C)C#CCC#N | CC(C)C#CCC#N | true | CCCCCC(C)C | 107.156 | 32.844 | 1.55948 | 1 | 0 | |
123,058 | 6.18805 | 0.48143 | 0.4636 | 1.3732 | 90.45 | -0.2613 | 0.0812 | 0.3425 | 2,404.3797 | 0.228686 | -389.481653 | -389.470998 | -389.470054 | -389.518609 | 38.478 | OCCCCC1CCC1 | OCCCCC1CCC1 | true | CCCCCC1CCC1 | C1CCC1 | 128.215 | 38.2778 | 1.9491 | 1 | 1 |
11,260 | 5.41564 | 1.22097 | 1.03507 | 4.627 | 77.08 | -0.2589 | -0.039 | 0.2199 | 1,120.5516 | 0.143383 | -326.768661 | -326.760988 | -326.760044 | -326.800755 | 28.534 | CC1CC=C(C1)C#N | CC1CC=C(C#N)C1 | false | CCC1CCC(C)C1 | C1=CCCC1 | 107.156 | 32.094 | 1.86628 | 1 | 0 |
109,215 | 3.24098 | 1.09176 | 0.98127 | 1.7728 | 84.66 | -0.2317 | 0.0111 | 0.2428 | 1,336.8288 | 0.1815 | -387.096903 | -387.087756 | -387.086812 | -387.130766 | 34.751 | CCC1=CCC2(C)OC12 | CCC1=CCC2(C)OC12 | true | CCC1CCC2(C)CC12 | C1=CC2OC2C1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
101,327 | 2.24876 | 1.11838 | 0.98609 | 2.1979 | 86.61 | -0.215 | 0.064 | 0.279 | 1,399.1877 | 0.215376 | -405.514946 | -405.504053 | -405.503108 | -405.551013 | 39.961 | CCC(C)N1CC1CO | CCC(C)N1CC1CO | true | CCC(C)C1CC1CC | C1CN1 | 129.203 | 37.3328 | 0.4614 | 2 | 1 |
91,136 | 2.69807 | 1.62072 | 1.405 | 1.3365 | 80.8 | -0.2404 | 0.0669 | 0.3073 | 1,029.3367 | 0.184605 | -387.033983 | -387.026414 | -387.02547 | -387.065632 | 31.425 | OC1CC2C3CCC3C12 | OC1CC2C3CCC3C12 | true | CC1CC2C3CCC3C12 | C1CC2C1C1CCC21 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
32,214 | 2.7356 | 1.45617 | 1.0254 | 3.8179 | 81.42 | -0.2306 | -0.0149 | 0.2157 | 1,172.2996 | 0.150348 | -398.202635 | -398.194292 | -398.193348 | -398.235482 | 31.682 | CCC1=CN=CN=C1N | CCc1cncnc1N | false | CCC1CCCCC1C | c1cncnc1 | 123.159 | 35.8224 | 0.6212 | 3 | 1 |
119,192 | 1.90571 | 1.20077 | 0.85215 | 4.5055 | 80.52 | -0.2782 | 0.0319 | 0.31 | 1,431.1152 | 0.169217 | -403.153181 | -403.143063 | -403.142119 | -403.188552 | 36.586 | CCCC1(CC1O)C#N | CCCC1(C#N)CC1O | false | CCCC1(CC)CC1C | C1CC1 | 125.171 | 33.5778 | 1.06108 | 2 | 1 |
67,137 | 2.12637 | 1.87758 | 1.49939 | 4.4023 | 76.28 | -0.2369 | 0.0058 | 0.2426 | 998.6814 | 0.146772 | -401.914953 | -401.906545 | -401.905601 | -401.94773 | 31.623 | CC12C3CN1C(=O)C23C | CC12C(=O)N3CC1C32C | false | CC1C2CC3C1(C)C23C | O=C1C2C3CN1C32 | 123.155 | 31.715 | 0.237 | 1 | 0 |
122,307 | 3.9891 | 0.80605 | 0.74169 | 1.6402 | 80.18 | -0.2484 | 0.0816 | 0.3301 | 1,619.1765 | 0.180677 | -424.18267 | -424.173147 | -424.172203 | -424.218141 | 34.467 | CCOCC12CCC1O2 | CCOCC12CCC1O2 | true | CCCCC12CCC1C2 | C1CC2OC12 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
91,831 | 3.46152 | 1.18582 | 1.07472 | 5.0937 | 80.24 | -0.2308 | 0.0298 | 0.2607 | 1,185.3994 | 0.160789 | -382.076937 | -382.06853 | -382.067586 | -382.109945 | 32.329 | CC1CC2CC2(N1)C#N | CC1CC2CC2(C#N)N1 | false | CCC12CC(C)CC1C2 | C1CC2CC2N1 | 122.171 | 33.6657 | 0.65048 | 2 | 1 |
11,936 | 3.32385 | 1.84372 | 1.509 | 4.1549 | 64.46 | -0.2303 | 0.0046 | 0.2349 | 848.9048 | 0.107253 | -378.677729 | -378.670349 | -378.669404 | -378.709361 | 27.247 | OC12CC1(NC2)C#N | N#CC12CC1(O)CN2 | false | CCC12CCC1(C)C2 | C1NC2CC12 | 110.116 | 25.9135 | -1.01322 | 3 | 2 |
45,239 | 3.36422 | 1.66778 | 1.50116 | 3.8326 | 74.51 | -0.2321 | 0.0235 | 0.2555 | 925.7108 | 0.152674 | -401.979706 | -401.973554 | -401.972609 | -402.009981 | 26.48 | O=C1NC2CC3CC2C13 | O=C1NC2CC3CC2C13 | true | CC1CC2CC3CC2C13 | O=C1NC2CC3CC2C13 | 123.155 | 31.6347 | 0.1408 | 1 | 1 |
99,944 | 2.88123 | 1.11182 | 0.97618 | 1.4665 | 78.22 | -0.2598 | -0.0569 | 0.2029 | 1,270.5565 | 0.154608 | -423.003765 | -422.992982 | -422.992037 | -423.039437 | 38.689 | CC(C)(CO)C(=O)C#C | C#CC(=O)C(C)(C)CO | false | CCC(C)C(C)(C)CC | 126.155 | 34.7068 | 0.2072 | 2 | 1 | |
41,976 | 2.45297 | 2.08684 | 1.64948 | 1.3319 | 76.68 | -0.2231 | 0.0814 | 0.3044 | 919.1792 | 0.175494 | -403.133193 | -403.126432 | -403.125488 | -403.164064 | 28.177 | C1CN2C3COCC1C23 | C1CN2C3COCC1C32 | false | C1CC2CCC3C(C1)C23 | C1CN2C3COCC1C32 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
7,286 | 2.94362 | 1.32391 | 1.11528 | 3.3825 | 70.33 | -0.2626 | 0.0186 | 0.2812 | 1,150.255 | 0.163033 | -402.203177 | -402.193529 | -402.192585 | -402.237904 | 34.285 | CC(O)C(C)OC=N | CC(O)C(C)OC=N | true | CCCC(C)C(C)C | 117.148 | 31.0115 | 0.37937 | 3 | 2 | |
1,597 | 3.98481 | 2.34624 | 1.57705 | 4.0183 | 52.23 | -0.2601 | 0.0068 | 0.2669 | 735.0894 | 0.088374 | -360.505528 | -360.498134 | -360.49719 | -360.53703 | 26.775 | NC(=O)C(O)C#C | C#CC(O)C(N)=O | false | CCC(C)C(C)C | 99.089 | 24.0342 | -1.5342 | 2 | 2 | |
13,475 | 3.41292 | 1.8864 | 1.29601 | 1.3345 | 58.96 | -0.256 | 0.0042 | 0.2602 | 888.401 | 0.108148 | -415.891675 | -415.884326 | -415.883382 | -415.923809 | 26.797 | NC(=O)C1COC1=N | N=C1OCC1C(N)=O | false | CC(C)C1CCC1C | N=C1CCO1 | 114.104 | 26.3631 | -0.90463 | 3 | 2 |
60,052 | 2.26478 | 1.16311 | 0.95156 | 3.3183 | 86.22 | -0.2377 | 0.0668 | 0.3045 | 1,404.7095 | 0.216201 | -405.540719 | -405.530305 | -405.52936 | -405.576012 | 39.74 | CC(O)CC1(C)NC1C | CC(O)CC1(C)NC1C | true | CC(C)CC1(C)CC1C | C1CN1 | 129.203 | 37.3005 | 0.5077 | 2 | 2 |
5,870 | 4.21704 | 0.97188 | 0.94805 | 1.372 | 77.38 | -0.2529 | 0.0576 | 0.3105 | 1,318.2961 | 0.173102 | -348.98173 | -348.971715 | -348.970771 | -349.016183 | 37.13 | CC(C)(O)CCC#C | C#CCCC(C)(C)O | false | CCCCC(C)(C)C | 112.172 | 34.3648 | 1.1707 | 1 | 1 | |
108,421 | 2.63895 | 1.49805 | 1.17129 | 1.998 | 82.07 | -0.2387 | 0.0128 | 0.2516 | 1,140.9028 | 0.18356 | -387.088028 | -387.079706 | -387.078762 | -387.120812 | 32.452 | CCC12COC1C=CC2 | CCC12CC=CC1OC2 | false | CCC12CCCC1CC2 | C1=CC2OCC2C1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
122,373 | 5.06454 | 0.66967 | 0.65962 | 2.6443 | 83.78 | -0.2249 | 0.0803 | 0.3052 | 1,771.2138 | 0.194979 | -404.257586 | -404.248461 | -404.247517 | -404.292612 | 33.938 | OCCCC1C2CN1C2 | OCCCC1C2CN1C2 | true | CCCCC1C2CC1C2 | C1C2CN1C2 | 127.187 | 35.1708 | 0.0729 | 2 | 1 |
86,550 | 3.95252 | 0.9447 | 0.93438 | 2.6442 | 78.71 | -0.2374 | 0.0617 | 0.2991 | 1,354.9242 | 0.180699 | -424.191823 | -424.18221 | -424.181266 | -424.226477 | 36.361 | OC1CC(C1)C1(O)CC1 | OC1CC(C2(O)CC2)C1 | false | CC1CC(C2(C)CC2)C1 | C1CC(C2CC2)C1 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
43,356 | 2.84917 | 1.60478 | 1.13049 | 3.5489 | 80.78 | -0.2324 | -0.0432 | 0.1892 | 1,085.4841 | 0.162571 | -385.945948 | -385.938634 | -385.937689 | -385.978152 | 28.939 | O=C1C=CC2CCCC12 | O=C1C=CC2CCCC12 | true | CC1CCC2CCCC12 | O=C1C=CC2CCCC12 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
86,256 | 3.00047 | 1.1915 | 0.94401 | 3.0524 | 81.4 | -0.2464 | -0.0645 | 0.1819 | 1,274.5446 | 0.157525 | -423.055537 | -423.046355 | -423.045411 | -423.08975 | 33.53 | CC1OC(C)C(C=O)=C1 | CC1C=C(C=O)C(C)O1 | false | CCC1CC(C)CC1C | C1=CCOC1 | 126.155 | 34.156 | 0.9189 | 2 | 0 |
51,994 | 3.08491 | 0.90706 | 0.77186 | 2.2656 | 69.59 | -0.2596 | -0.0328 | 0.2268 | 1,444.3536 | 0.124025 | -471.226271 | -471.217046 | -471.216102 | -471.262072 | 31.535 | N=COCC(=N)NC=O | N=COCC(=N)NC=O | true | CCCCC(C)CCC | 129.119 | 31.6621 | -0.66666 | 4 | 3 | |
62,968 | 2.15788 | 1.8784 | 1.43737 | 1.7111 | 67.79 | -0.2494 | 0.0571 | 0.3065 | 977.1053 | 0.132904 | -458.88615 | -458.877775 | -458.876831 | -458.918619 | 32.22 | CC1(O)C2OC2C11CO1 | CC1(O)C2OC2C12CO2 | false | CC1(C)C2CC2C12CC2 | C1OC12CC1OC12 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
67,077 | 2.7165 | 1.56747 | 1.34485 | 3.8823 | 74.78 | -0.2399 | 0.0066 | 0.2465 | 991.7189 | 0.126324 | -396.869731 | -396.862327 | -396.861383 | -396.901397 | 29.369 | NC12C3CC1(NC23)C#N | N#CC12CC3C(N1)C32N | false | CCC12CC3C(C1)C32C | C1C2NC3C1C23 | 121.143 | 30.2931 | -1.04842 | 3 | 2 |
9,854 | 3.08152 | 1.58297 | 1.24819 | 1.574 | 71.43 | -0.2494 | 0.0729 | 0.3223 | 1,055.7758 | 0.174283 | -386.114581 | -386.105111 | -386.104166 | -386.148534 | 34.848 | COC(C)C1(O)CC1 | COC(C)C1(O)CC1 | true | CCC(C)C1(C)CC1 | C1CC1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
49,016 | 2.66374 | 1.67905 | 1.30315 | 1.9871 | 75.98 | -0.2326 | -0.0251 | 0.2076 | 1,009.3948 | 0.148152 | -401.887775 | -401.880259 | -401.879315 | -401.919767 | 29.554 | O=CC12CCC1C1NC21 | O=CC12CCC1C1NC12 | false | CCC12CCC1C1CC12 | C1CC2C1C1NC21 | 123.155 | 31.9327 | -0.0643 | 2 | 1 |
956 | 6.0306 | 2.83994 | 1.93072 | 1.3923 | 54.78 | -0.2486 | -0.0474 | 0.2013 | 601.9397 | 0.081528 | -339.491316 | -339.486232 | -339.485288 | -339.52006 | 19.287 | OC1=NC=CN=C1 | Oc1cnccn1 | false | CC1CCCCC1 | c1cnccn1 | 96.089 | 23.6968 | 0.1822 | 3 | 1 |
18,016 | 4.31646 | 1.48531 | 1.32934 | 1.0048 | 74.88 | -0.2419 | 0.0779 | 0.3198 | 1,013.7086 | 0.177693 | -348.967574 | -348.959729 | -348.958785 | -349 | 29.695 | COC1CC2CCC12 | COC1CC2CCC21 | false | CCC1CC2CCC12 | C1CC2CCC12 | 112.172 | 31.628 | 1.4313 | 1 | 0 |
67,210 | 2.5881 | 1.6757 | 1.29569 | 1.2245 | 81.91 | -0.231 | 0.0734 | 0.3044 | 1,068.5222 | 0.181867 | -387.039499 | -387.030975 | -387.030031 | -387.071692 | 34.718 | CC1(C)C2C3CC1C23O | CC1(C)C2CC3C1C32O | false | CC1(C)C2CC3C1C32C | C1C2CC3C1C23 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
41,122 | 3.83142 | 1.94364 | 1.53336 | 1.4273 | 78.59 | -0.2254 | -0.0017 | 0.2237 | 876.0875 | 0.150908 | -364.737576 | -364.731646 | -364.730701 | -364.767369 | 26.216 | C1CC23C=CC4C2N1C34 | C1=CC23CCN4C2C1C43 | false | C1CC23CCC4C2C1C43 | C1=CC23CCN4C2C1C43 | 119.167 | 33.962 | 0.6289 | 1 | 0 |
122,189 | 3.38691 | 0.71272 | 0.67716 | 1.9761 | 89.11 | -0.2415 | 0.0734 | 0.3149 | 1,827.4664 | 0.227526 | -389.481867 | -389.471053 | -389.470109 | -389.519129 | 38.995 | CCCCC1(C)COC1 | CCCCC1(C)COC1 | true | CCCCC1(C)CCC1 | C1COC1 | 128.215 | 38.451 | 2.2131 | 1 | 0 |
48,033 | 5.90928 | 0.56587 | 0.53223 | 4.1175 | 88.09 | -0.2622 | -0.057 | 0.2052 | 2,024.6191 | 0.157923 | -385.860841 | -385.851231 | -385.850287 | -385.897944 | 33.214 | O=CC#CCC1CCC1 | O=CC#CCC1CCC1 | true | CCCCCC1CCC1 | C1CCC1 | 122.167 | 35.798 | 1.3789 | 1 | 0 |
1,559 | 6.07641 | 1.25876 | 1.12732 | 3.9066 | 66.31 | -0.2392 | 0.0332 | 0.2724 | 1,077.4188 | 0.159028 | -327.009009 | -327.000262 | -326.999318 | -327.042747 | 29.774 | CCCN(C)C=O | CCCN(C)C=O | true | CCCC(C)CC | 101.149 | 28.985 | 0.4846 | 1 | 0 | |
67,587 | 2.26605 | 2.19395 | 1.51329 | 1.6081 | 81.45 | -0.2147 | 0.0842 | 0.2988 | 973.084 | 0.171599 | -365.970393 | -365.962605 | -365.96166 | -366.002058 | 31.488 | CC12C3CN4C(C13)C24C | CC12C3CN4C(C31)C42C | false | CC12C3CC4C(C31)C42C | C1C2C3C2C2C3N12 | 121.183 | 33.986 | 0.7088 | 1 | 0 |
90,363 | 2.38227 | 1.40533 | 1.20145 | 3.1625 | 82.65 | -0.2344 | -0.015 | 0.2193 | 1,165.5213 | 0.18109 | -387.095651 | -387.086599 | -387.085655 | -387.129422 | 34.864 | CC1CC2C(=O)CC12C | CC1CC2C(=O)CC12C | true | CC1CC2(C)C(C)CC12 | O=C1CC2CCC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
65,018 | 2.04531 | 1.37027 | 1.05771 | 3.84 | 75.82 | -0.2478 | -0.0358 | 0.212 | 1,223.0413 | 0.155451 | -423.025035 | -423.015169 | -423.014225 | -423.060861 | 34.975 | CC1(CC1)C(C=O)C=O | CC1(C(C=O)C=O)CC1 | false | CCC(CC)C1(C)CC1 | C1CC1 | 126.155 | 32.959 | 0.8005 | 2 | 0 |
18,925 | 3.61558 | 2.70952 | 2.08138 | 3.8331 | 56.26 | -0.2266 | -0.0279 | 0.1986 | 659.162 | 0.097328 | -398.530597 | -398.52525 | -398.524306 | -398.559915 | 21.663 | O=C1C2NC3C2OC13 | O=C1C2NC3C1OC23 | false | CC1C2CC3C1CC23 | O=C1C2NC3C1OC23 | 111.1 | 24.3797 | -1.3231 | 3 | 1 |
23,259 | 3.02681 | 1.55004 | 1.10498 | 3.9659 | 67.34 | -0.2595 | -0.061 | 0.1985 | 1,033.5607 | 0.100993 | -473.795273 | -473.788022 | -473.787078 | -473.827131 | 27.713 | ON=C1C2CC2OC1=O | O=C1OC2CC2C1=NO | false | CCC1C(C)CC2CC21 | N=C1C(=O)OC2CC12 | 127.099 | 27.2085 | -0.2381 | 4 | 1 |
103,394 | 2.45519 | 1.47124 | 1.31079 | 3.2526 | 71.29 | -0.2398 | -0.0194 | 0.2203 | 1,074.526 | 0.145823 | -439.060431 | -439.051429 | -439.050485 | -439.093996 | 33.413 | CCC1(O)C2CN2C1=O | CCC1(O)C(=O)N2CC21 | false | CCC1(C)C(C)C2CC21 | O=C1CC2CN12 | 127.143 | 30.7418 | -0.6481 | 2 | 1 |
18,974 | 4.83022 | 2.41407 | 1.94961 | 1.1942 | 56.16 | -0.2421 | -0.0021 | 0.24 | 662.7463 | 0.098013 | -398.534746 | -398.529635 | -398.52869 | -398.56376 | 20.797 | O1C2C3OC=NC2C13 | C1=NC2C3OC2C3O1 | false | C1CC2C3CC2C3C1 | C1=NC2C3OC2C3O1 | 111.1 | 25.814 | -0.4369 | 3 | 0 |
68,836 | 2.78053 | 1.43951 | 1.19305 | 1.7456 | 79.97 | -0.2326 | 0.0802 | 0.3128 | 1,133.3251 | 0.169082 | -403.097038 | -403.087987 | -403.087043 | -403.130281 | 34.661 | CC12CC3(CN3)C1(C)O2 | CC12CC3(CN3)C1(C)O2 | true | CC12CC3(CC3)C1(C)C2 | C1NC12CC1OC12 | 125.171 | 33.2457 | 0.2797 | 2 | 1 |
71,204 | 2.65502 | 2.0314 | 1.45102 | 2.5959 | 75.38 | -0.2182 | 0.0021 | 0.2203 | 925.7034 | 0.149358 | -401.91046 | -401.903425 | -401.902481 | -401.941265 | 29.512 | OC12CN3C(C=CC1)C23 | OC12CC=CC3C1N3C2 | false | CC12CCCC3C(C1)C32 | C1=CC2C3C(C1)CN23 | 123.155 | 32.9888 | -0.2562 | 2 | 1 |
86,576 | 2.95602 | 1.17483 | 0.92341 | 3.8185 | 80.22 | -0.2282 | 0.0608 | 0.289 | 1,320.7183 | 0.182279 | -420.443547 | -420.433523 | -420.432579 | -420.478945 | 36.635 | CC1CN(C1C)C(N)=O | CC1CN(C(N)=O)C1C | false | CC(C)C1CC(C)C1C | C1CNC1 | 128.175 | 34.9154 | 0.4053 | 1 | 1 |
14,999 | 4.29887 | 1.38987 | 1.1267 | 1.7359 | 71.26 | -0.2581 | 0.0916 | 0.3497 | 1,100.0305 | 0.178415 | -386.152934 | -386.144961 | -386.144016 | -386.185262 | 30.188 | CCC1CCOCO1 | CCC1CCOCO1 | true | CCC1CCCCC1 | C1COCOC1 | 116.16 | 30.6 | 1.1594 | 2 | 0 |
83,529 | 2.89533 | 1.78071 | 1.61847 | 1.9023 | 65.02 | -0.2551 | 0.0719 | 0.327 | 884.6072 | 0.138532 | -458.93339 | -458.926886 | -458.925942 | -458.963883 | 27.311 | OC1C2COC1C1OC21 | OC1C2COC1C1OC21 | true | CC1C2CCC1C1CC21 | C1OC2CC1C1OC21 | 128.127 | 27.8978 | -0.8567 | 3 | 1 |
130,797 | 2.66742 | 1.78822 | 1.16632 | 5.2883 | 63.54 | -0.2781 | -0.136 | 0.1421 | 949.9626 | 0.062988 | -488.633435 | -488.62585 | -488.624906 | -488.666233 | 26.55 | O=C1ON=NC=CC1=O | O=c1ccnnoc1=O | false | CC1CCCCCC1C | O=c1ccnnoc1=O | 126.071 | 26.838 | -1.21 | 5 | 0 |
66,176 | 3.4314 | 1.0922 | 0.98025 | 4.205 | 68.66 | -0.2476 | 0 | 0.2476 | 1,225.6155 | 0.147418 | -476.222522 | -476.213721 | -476.212776 | -476.256756 | 32.297 | OC1(CNC=O)COC1 | O=CNCC1(O)COC1 | false | CCCCC1(C)CCC1 | C1COC1 | 131.131 | 29.8355 | -1.5063 | 3 | 2 |
15,122 | 8.0001 | 0.7704 | 0.73145 | 5.0967 | 66.67 | -0.2536 | 0.0193 | 0.2729 | 1,471.1204 | 0.130263 | -379.891292 | -379.88293 | -379.881986 | -379.925345 | 28.665 | N#CCNCC1CO1 | N#CCNCC1CO1 | true | CCCCCC1CC1 | C1CO1 | 112.132 | 28.2227 | -0.50162 | 3 | 1 |
84,980 | 3.08681 | 1.27228 | 0.95289 | 4.5873 | 78.3 | -0.2592 | -0.0606 | 0.1986 | 1,199.3327 | 0.111358 | -420.650602 | -420.642384 | -420.641439 | -420.683475 | 30.553 | CC1OC(=O)C(=C1)C#C | C#CC1=CC(C)OC1=O | false | CCC1CC(C)CC1C | O=C1C=CCO1 | 122.123 | 32.47 | 0.4913 | 2 | 0 |
64,861 | 3.95612 | 0.8962 | 0.83034 | 2.113 | 83.46 | -0.2504 | -0.0279 | 0.2224 | 1,411.7058 | 0.156477 | -385.861232 | -385.851765 | -385.850821 | -385.895691 | 35.159 | CC1(CC(C1)C#C)C=O | C#CC1CC(C)(C=O)C1 | false | CCC1CC(C)(CC)C1 | C1CCC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
47,028 | 3.98089 | 1.34518 | 1.05002 | 3.6243 | 68.64 | -0.2656 | -0.055 | 0.2106 | 1,067.5322 | 0.113932 | -457.766279 | -457.759324 | -457.75838 | -457.797801 | 26.558 | O=C1OCC2OCC2=C1 | O=C1C=C2COC2CO1 | false | CC1CCC2CCC2C1 | O=C1C=C2COC2CO1 | 126.111 | 28.782 | -0.1316 | 3 | 0 |
109,803 | 2.80926 | 1.15067 | 1.13752 | 2.1239 | 74.84 | -0.2271 | 0.0532 | 0.2803 | 1,202.5947 | 0.172047 | -440.224737 | -440.215827 | -440.214883 | -440.258408 | 33.978 | OCC1C(O)C1C1CN1 | OCC1C(O)C1C1CN1 | true | CCC1C(C)C1C1CC1 | C1CC1C1CN1 | 129.159 | 31.8633 | -1.4426 | 3 | 3 |
86,740 | 2.9133 | 1.35616 | 1.1655 | 5.2496 | 73.33 | -0.2394 | -0.001 | 0.2384 | 1,102.0424 | 0.149067 | -439.133223 | -439.124761 | -439.123816 | -439.166448 | 32.34 | NC(=O)C1CC(O)C=C1 | NC(=O)C1C=CC(O)C1 | false | CC1CCC(C(C)C)C1 | C1=CCCC1 | 127.143 | 32.4482 | -0.5913 | 2 | 2 |
581 | 13.22277 | 1.83311 | 1.72507 | 2.8138 | 47.21 | -0.2535 | -0.0285 | 0.2249 | 676.0308 | 0.094736 | -306.349032 | -306.342772 | -306.341828 | -306.379643 | 20.727 | O=CCC1CO1 | O=CCC1CO1 | true | CCCC1CC1 | C1CO1 | 86.09 | 20.421 | -0.0258 | 2 | 0 |
22,469 | 3.82726 | 0.77152 | 0.65788 | 8.4779 | 78.21 | -0.2252 | -0.0653 | 0.1599 | 1,617.1961 | 0.122432 | -471.152078 | -471.142497 | -471.141553 | -471.187432 | 33.049 | [O-]N=C(CNC=[NH2+])C=O | [NH2+]=CNCC(C=O)=N[O-] | false | CCCCC(CC)CC | 129.119 | 32.8581 | -2.4989 | 3 | 2 |
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