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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
101,997 | 3.54112 | 0.69313 | 0.6078 | 2.717 | 79.39 | -0.2422 | -0.074 | 0.1683 | 1,769.2968 | 0.12064 | -437.847789 | -437.837539 | -437.836594 | -437.884768 | 33.677 | CNC(C=O)C#CC=O | CNC(C#CC=O)C=O | false | CCCCC(CC)CC | 125.127 | 32.7517 | -1.0244 | 3 | 1 | |
43,031 | 2.89121 | 1.66665 | 1.22048 | 5.7598 | 71.76 | -0.2642 | -0.022 | 0.2422 | 978.137 | 0.101777 | -399.529783 | -399.522875 | -399.521931 | -399.561234 | 26.496 | O=C1C2CC3C2C13C#N | N#CC12C(=O)C3CC1C32 | false | CCC12C(C)C3CC1C32 | O=C1C2CC3C1C23 | 119.123 | 28.14 | 0.34498 | 2 | 0 |
19,233 | 3.0016 | 2.11405 | 1.58223 | 3.912 | 67.9 | -0.256 | 0.0077 | 0.2637 | 845.1259 | 0.131158 | -342.751413 | -342.744038 | -342.743094 | -342.782957 | 27.496 | CC1C2CN2C1C#N | CC1C(C#N)N2CC12 | false | CCC1C(C)C2CC12 | C1CN2CC12 | 108.144 | 29.059 | 0.21248 | 2 | 0 |
51,776 | 2.52348 | 1.08541 | 0.82721 | 2.2233 | 69.2 | -0.2553 | -0.0452 | 0.2101 | 1,345.3055 | 0.132777 | -458.950206 | -458.940914 | -458.93997 | -458.986451 | 31.286 | O=CCC1COC1C=O | O=CCC1COC1C=O | true | CCCC1CCC1CC | C1COC1 | 128.127 | 29.975 | -0.2107 | 3 | 0 |
124,851 | 3.57397 | 1.12489 | 1.06539 | 2.1596 | 80.67 | -0.2318 | 0.0248 | 0.2566 | 1,212.9417 | 0.161269 | -382.082119 | -382.073878 | -382.072934 | -382.115571 | 31.643 | CC1(CC1)C1=CNN=C1 | CC1(c2cn[nH]c2)CC1 | false | CC1(C2CCCC2)CC1 | c1n[nH]cc1C1CC1 | 122.171 | 35.1737 | 1.4612 | 1 | 1 |
75,310 | 2.4182 | 1.66906 | 1.15562 | 1.1106 | 85.16 | -0.2259 | 0.0105 | 0.2364 | 1,100.3146 | 0.147122 | -364.769857 | -364.76145 | -364.760506 | -364.802426 | 32.791 | CC1=CCC2NC12C#C | C#CC12NC1CC=C2C | false | CCC12CC1CCC2C | C1=CC2NC2C1 | 119.167 | 36.8617 | 0.6802 | 1 | 1 |
72,907 | 2.69348 | 1.84799 | 1.44037 | 1.3262 | 73.56 | -0.2372 | 0.0647 | 0.3019 | 971.0993 | 0.159747 | -422.99812 | -422.990554 | -422.98961 | -423.030003 | 30.274 | CC12COC1C1CC1O2 | CC12COC1C1CC1O2 | true | CC12CCC1C1CC1C2 | C1OC2C1OC1CC12 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
42,675 | 2.81053 | 1.65328 | 1.20172 | 1.1491 | 69.07 | -0.2394 | -0.0136 | 0.2257 | 978.3106 | 0.08705 | -419.304006 | -419.296996 | -419.296052 | -419.335531 | 27.309 | O=C1C2C3OC2(C#C)C13 | C#CC12OC3C1C(=O)C32 | false | CCC12CC3C1C(C)C32 | O=C1C2C3OC2C13 | 120.107 | 28.424 | -0.4141 | 2 | 0 |
82,772 | 2.84434 | 1.84285 | 1.50429 | 2.4064 | 72.53 | -0.2398 | 0.0717 | 0.3115 | 934.3857 | 0.163142 | -423.014256 | -423.007724 | -423.00678 | -423.044817 | 27.991 | OC1C2OC3C2CCC13 | OC1C2CCC3C1OC23 | false | CC1C2CC3C1CCC23 | C1CC2C3CC1C2O3 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
24,980 | 4.72902 | 1.32809 | 1.05296 | 3.9608 | 64.76 | -0.1986 | 0.0384 | 0.237 | 1,062.9345 | 0.102408 | -473.813863 | -473.806877 | -473.805933 | -473.845642 | 26.116 | N=C1OC2=C(OCC2)O1 | N=c1oc2c(o1)OCC2 | false | CC1CC2CCCC2C1 | N=c1oc2c(o1)OCC2 | 127.099 | 26.0277 | 0.28697 | 4 | 1 |
120,692 | 3.2547 | 0.81904 | 0.73808 | 3.2397 | 73.51 | -0.2537 | -0.0326 | 0.2211 | 1,582.7839 | 0.156004 | -460.152808 | -460.142631 | -460.141687 | -460.189165 | 35.429 | CC(=O)C1OC1CCO | CC(=O)C1OC1CCO | true | CCCC1CC1C(C)C | C1CO1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
61,663 | 4.0763 | 0.8455 | 0.73562 | 3.6012 | 73.15 | -0.2603 | 0.0099 | 0.2702 | 1,495.7903 | 0.145881 | -439.058325 | -439.048988 | -439.048044 | -439.093892 | 32.589 | CC(OC1COC1)C#N | CC(C#N)OC1COC1 | false | CCC(C)CC1CCC1 | C1COC1 | 127.143 | 30.767 | 0.31388 | 3 | 0 |
102,213 | 3.19539 | 0.74452 | 0.64605 | 3.6542 | 88.32 | -0.2537 | 0.0357 | 0.2894 | 1,805.5507 | 0.16838 | -366.016179 | -366.005055 | -366.004111 | -366.055054 | 37.609 | CCC(CC#CC)C#N | CC#CCC(C#N)CC | false | CCCCC(CC)CC | 121.183 | 37.461 | 1.94958 | 1 | 0 | |
92,000 | 2.65183 | 1.46857 | 1.1458 | 3.9175 | 80.06 | -0.2266 | 0.0301 | 0.2566 | 1,131.0308 | 0.172234 | -403.17502 | -403.166627 | -403.165682 | -403.208077 | 32.193 | CC1CC2CC2N1C=O | CC1CC2CC2N1C=O | true | CCC1C(C)CC2CC21 | C1CC2CC2N1 | 125.171 | 33.877 | 0.6255 | 1 | 0 |
107,127 | 2.56832 | 1.42079 | 1.21786 | 1.322 | 85.94 | -0.2119 | 0.0794 | 0.2912 | 1,175.9892 | 0.19299 | -367.140773 | -367.131658 | -367.130714 | -367.174257 | 35.703 | CCC12CN1C1(C)CC21 | CCC12CN1C1(C)CC12 | false | CCC12CC1C1(C)CC12 | C1C2C1N1CC21 | 123.199 | 36.24 | 1.243 | 1 | 0 |
92,314 | 2.15874 | 1.89051 | 1.27507 | 4.0063 | 74.44 | -0.2288 | -0.0115 | 0.2173 | 1,038.6891 | 0.160105 | -423.044438 | -423.036368 | -423.035424 | -423.077411 | 31.267 | OC1CC2CCC(=O)C12 | O=C1CCC2CC(O)C12 | false | CC1CCC2CC(C)C12 | O=C1CCC2CCC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
112,054 | 2.67355 | 1.22682 | 0.88397 | 3.0818 | 84.04 | -0.2251 | -0.0044 | 0.2207 | 1,358.8278 | 0.170892 | -399.357716 | -399.348027 | -399.347083 | -399.392737 | 34.555 | CCC1N=CNC1=NC | CCC1N=CNC1=NC | true | CCC1CCCC1CC | N=C1CN=CN1 | 125.175 | 39.0657 | 0.4248 | 2 | 1 |
27,564 | 3.54289 | 1.1917 | 0.89668 | 2.6089 | 82.44 | -0.2732 | -0.0714 | 0.2018 | 1,229.0881 | 0.114421 | -379.754415 | -379.746618 | -379.745674 | -379.787442 | 28.316 | CC1=CC(=CC=N1)C#N | Cc1cc(C#N)ccn1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 118.139 | 33.689 | 1.2617 | 2 | 0 |
25,272 | 3.23339 | 1.79843 | 1.16417 | 1.3132 | 70.31 | -0.2092 | -0.0323 | 0.1769 | 966.3231 | 0.103503 | -436.745224 | -436.738685 | -436.737741 | -436.776257 | 25.384 | O=C1COC2=CC=CN12 | O=C1COc2cccn21 | false | CC1CCC2CCCC12 | O=C1COc2cccn21 | 123.111 | 30.5535 | 0.5207 | 3 | 0 |
103,571 | 2.34162 | 1.26248 | 1.16859 | 2.8787 | 71.51 | -0.2665 | -0.0009 | 0.2656 | 1,193.2879 | 0.156491 | -460.196438 | -460.186496 | -460.185552 | -460.23145 | 35.677 | CCC1(C)OC(=O)C1O | CCC1(C)OC(=O)C1O | true | CCC1(C)CC(C)C1C | O=C1CCO1 | 130.143 | 30.7948 | 0.0728 | 3 | 1 |
73,196 | 2.44762 | 1.50785 | 1.39547 | 3.3022 | 75.08 | -0.2432 | -0.0173 | 0.2259 | 1,050.6563 | 0.157865 | -423.008615 | -423.000017 | -422.999073 | -423.042177 | 32.004 | CC12OCC1CC2C=O | CC12OCC1CC2C=O | true | CCC1CC2CCC12C | C1CC2OCC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
60,478 | 5.51955 | 0.50325 | 0.47805 | 4.8377 | 84.94 | -0.2621 | 0.0368 | 0.2989 | 2,283.6099 | 0.191541 | -404.36952 | -404.358396 | -404.357452 | -404.407432 | 38.493 | CC(C)OCCCC#N | CC(C)OCCCC#N | true | CCCCCCC(C)C | 127.187 | 35.935 | 1.71518 | 2 | 0 | |
21,120 | 5.35331 | 1.61854 | 1.25236 | 3.6437 | 71.48 | -0.2202 | -0.041 | 0.1792 | 922.0974 | 0.109117 | -374.903765 | -374.896594 | -374.89565 | -374.935789 | 25.449 | CN=C1C=NNC=N1 | CN=c1cn[nH]cn1 | false | CCC1CCCCC1 | N=c1cn[nH]cn1 | 110.12 | 27.8697 | -0.6648 | 3 | 1 |
91,766 | 2.40125 | 1.75082 | 1.56645 | 1.4825 | 76.52 | -0.244 | 0.08 | 0.324 | 1,001.7748 | 0.185594 | -424.254553 | -424.246951 | -424.246007 | -424.286149 | 31.065 | CC1OC2CCCC1O2 | CC1OC2CCCC1O2 | true | CC1CC2CCCC1C2 | C1CC2COC(C1)O2 | 128.171 | 33.059 | 1.3003 | 2 | 0 |
59,255 | 2.40534 | 1.25305 | 1.05976 | 1.6908 | 85.75 | -0.2276 | 0.077 | 0.3045 | 1,303.5063 | 0.20393 | -388.257956 | -388.24803 | -388.247086 | -388.292722 | 37.358 | CC(C)C1C2OCC12C | CC(C)C1C2OCC21C | false | CC(C)C1C2CCC21C | C1OC2CC12 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
90,645 | 3.55751 | 1.09956 | 1.03822 | 4.4169 | 82.08 | -0.2237 | 0.0327 | 0.2564 | 1,235.0421 | 0.158693 | -382.03521 | -382.026317 | -382.025373 | -382.068453 | 33.421 | CN1CC2C1C2(C)C#N | CN1CC2C1C2(C)C#N | true | CCC1(C)C2CC(C)C21 | C1NC2CC12 | 122.171 | 33.628 | 0.46008 | 2 | 0 |
48,943 | 3.75611 | 1.42616 | 1.22791 | 3.357 | 76.09 | -0.2159 | -0.0328 | 0.1831 | 1,028.6108 | 0.148749 | -401.892005 | -401.884816 | -401.883872 | -401.923774 | 28.314 | O=CC12CC3CN(C1)C23 | O=CC12CC3CN(C1)C32 | false | CCC12CC3CC(C1)C32 | C1C2CN3CC1C23 | 123.155 | 31.965 | -0.1106 | 2 | 0 |
131,013 | 3.50868 | 1.14137 | 0.86122 | 6.4197 | 71.33 | -0.2641 | -0.0856 | 0.1784 | 1,225.8518 | 0.089318 | -452.781674 | -452.774194 | -452.77325 | -452.814299 | 26.38 | O=CN1C=CC(C=O)=N1 | O=Cc1ccn(C=O)n1 | false | CCC1CCC(CC)C1 | c1cn[nH]c1 | 124.099 | 29.763 | -0.2661 | 4 | 0 |
104,326 | 3.01477 | 1.2918 | 1.21571 | 3.3336 | 70.11 | -0.2264 | 0.0573 | 0.2837 | 1,103.4312 | 0.159102 | -460.137108 | -460.128645 | -460.127701 | -460.169858 | 33.126 | OCC1(O)COC2CC12 | OCC1(O)COC2CC21 | false | CCC1(C)CCC2CC21 | C1CC2CC2O1 | 130.143 | 29.8826 | -0.8715 | 3 | 2 |
88,625 | 3.7033 | 1.00447 | 0.946 | 1.9421 | 83.14 | -0.2467 | 0.0848 | 0.3315 | 1,351.8863 | 0.182584 | -387.039275 | -387.030629 | -387.029685 | -387.073627 | 32.961 | CC1OC1C1C2CCC12 | CC1OC1C1C2CCC21 | false | CC1CC1C1C2CCC21 | C1OC1C1C2CCC21 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
56,550 | 2.8127 | 1.03244 | 0.96405 | 4.9358 | 72.79 | -0.2856 | -0.0485 | 0.2371 | 1,296.0488 | 0.144442 | -439.122257 | -439.112047 | -439.111102 | -439.157944 | 35.841 | CC(C#N)C(O)C(C)=O | CC(=O)C(O)C(C)C#N | false | CCC(C)C(C)C(C)C | 127.143 | 31.4648 | 0.09598 | 3 | 1 | |
133,569 | 3.07281 | 1.29859 | 1.29667 | 1.9221 | 57.44 | -0.249 | 0.0721 | 0.3211 | 1,007.0156 | 0.110184 | -548.261969 | -548.254548 | -548.253604 | -548.294661 | 28.035 | FC(F)(F)C1C2CCN12 | FC(F)(F)C1C2CCN21 | false | CC(C)(C)C1C2CCC21 | C1CN2CC12 | 137.104 | 24.954 | 1.0052 | 1 | 0 |
24,342 | 3.83106 | 1.59424 | 1.13735 | 3.3181 | 74.52 | -0.1971 | 0.0098 | 0.2069 | 994.9714 | 0.116666 | -416.851716 | -416.844978 | -416.844033 | -416.883149 | 26.165 | C1OC=NC2=CNC=C12 | C1=Nc2c[nH]cc2CO1 | false | C1CCC2CCCC2C1 | C1=Nc2c[nH]cc2CO1 | 122.127 | 33.7337 | 1.2047 | 2 | 1 |
86,570 | 2.78243 | 1.05553 | 0.93491 | 3.2738 | 83.01 | -0.241 | 0.0298 | 0.2709 | 1,380.0325 | 0.193309 | -404.386469 | -404.376077 | -404.375133 | -404.422589 | 37.867 | CC1CC(C1C)C(N)=O | CC1CC(C(N)=O)C1C | false | CC(C)C1CC(C)C1C | C1CCC1 | 127.187 | 35.6294 | 0.7638 | 1 | 1 |
50,988 | 1.92172 | 1.44289 | 1.0217 | 3.6476 | 75.89 | -0.2624 | -0.0329 | 0.2295 | 1,216.347 | 0.145795 | -401.963704 | -401.954485 | -401.953541 | -401.998446 | 33.194 | O=CCC1(CC#N)CC1 | N#CCC1(CC=O)CC1 | false | CCCC1(CCC)CC1 | C1CC1 | 123.155 | 32.578 | 1.26928 | 2 | 0 |
62,117 | 3.48179 | 0.73409 | 0.63596 | 3.0673 | 80.42 | -0.2536 | -0.0254 | 0.2282 | 1,759.3852 | 0.178865 | -424.211688 | -424.201265 | -424.20032 | -424.24878 | 36.435 | CC(OCC=O)C1CC1 | CC(OCC=O)C1CC1 | true | CCCCC(C)C1CC1 | C1CC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
58,878 | 2.6288 | 1.43429 | 1.09609 | 1.0929 | 70.75 | -0.2547 | 0.0683 | 0.3229 | 1,144.0289 | 0.157639 | -460.124544 | -460.115537 | -460.114593 | -460.158122 | 34.338 | CC(O)C12OC1CC2O | CC(O)C12OC1CC2O | true | CC(C)C12CC1CC2C | C1CC2OC12 | 130.143 | 29.9086 | -0.7306 | 3 | 2 |
85,653 | 2.14183 | 1.72594 | 1.20261 | 4.0824 | 61.92 | -0.3014 | -0.0296 | 0.2718 | 1,029.3471 | 0.100219 | -473.867917 | -473.859859 | -473.858914 | -473.901276 | 28.564 | CC1OC(C#N)C(=O)O1 | CC1OC(=O)C(C#N)O1 | false | CCC1CC(C)CC1C | O=C1COCO1 | 127.099 | 26.04 | -0.20202 | 4 | 0 |
59,059 | 1.99179 | 1.23674 | 1.00335 | 1.4001 | 89.61 | -0.2488 | 0.0738 | 0.3227 | 1,395.0872 | 0.225695 | -389.489982 | -389.478419 | -389.477475 | -389.52617 | 42.78 | CC(O)C1C(C)C1(C)C | CC(O)C1C(C)C1(C)C | true | CC(C)C1C(C)C1(C)C | C1CC1 | 128.215 | 38.1158 | 1.6593 | 1 | 1 |
101,841 | 4.69428 | 0.57734 | 0.54069 | 1.419 | 90.19 | -0.2567 | 0.0724 | 0.3291 | 2,147.1651 | 0.227317 | -389.486209 | -389.475191 | -389.474246 | -389.523263 | 40.288 | CCC(O)CCC1CC1 | CCC(O)CCC1CC1 | true | CCC(C)CCC1CC1 | C1CC1 | 128.215 | 38.2558 | 1.9475 | 1 | 1 |
112,002 | 2.76087 | 1.48603 | 1.24714 | 2.4046 | 76.58 | -0.2241 | 0.0035 | 0.2276 | 1,081.8229 | 0.159653 | -422.999884 | -422.991608 | -422.990664 | -423.032614 | 32.01 | COC1C=CC2C(O)C12 | COC1C=CC2C(O)C12 | true | CCC1CCC2C(C)C12 | C1=CC2CC2C1 | 126.155 | 32.9238 | 0.1781 | 2 | 1 |
65,911 | 2.4448 | 1.40948 | 1.24339 | 2.0966 | 69.4 | -0.2431 | -0.0932 | 0.1499 | 1,090.3808 | 0.132734 | -458.959657 | -458.950387 | -458.949443 | -458.994355 | 32.498 | CC1(CCO1)C(=O)C=O | CC1(C(=O)C=O)CCO1 | false | CCC(C)C1(C)CCC1 | C1COC1 | 128.127 | 30.045 | -0.0666 | 3 | 0 |
25,507 | 4.55935 | 1.14469 | 0.91497 | 2.9587 | 75.37 | -0.2449 | -0.0536 | 0.1914 | 1,179.7699 | 0.103271 | -432.933909 | -432.926595 | -432.925651 | -432.967016 | 26.322 | O=CNC1=CN=CC=N1 | O=CNc1cnccn1 | false | CCCC1CCCCC1 | c1cnccn1 | 123.115 | 31.7187 | 0.0449 | 3 | 1 |
112,795 | 2.34935 | 1.13741 | 0.85041 | 2.7856 | 84.08 | -0.2238 | -0.0277 | 0.196 | 1,439.2173 | 0.1919 | -404.339236 | -404.329005 | -404.328061 | -404.375281 | 36.577 | CCN1CC(C)C1C=O | CCN1CC(C)C1C=O | true | CCC1CC(C)C1CC | C1CNC1 | 127.187 | 36.263 | 0.5255 | 2 | 0 |
90,156 | 3.29678 | 1.43222 | 1.29133 | 1.7064 | 81.17 | -0.2202 | 0.0739 | 0.2942 | 1,089.2518 | 0.183926 | -387.057797 | -387.049961 | -387.049017 | -387.089546 | 32.103 | CC1OC23CC12CCC3 | CC1OC23CCCC12C3 | false | CC1CC23CCCC12C3 | C1CC23COC2(C1)C3 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
117,643 | 2.72431 | 0.9833 | 0.86887 | 14.8345 | 82.44 | -0.1661 | -0.0138 | 0.1523 | 1,444.5281 | 0.192271 | -441.455378 | -441.444443 | -441.443499 | -441.491722 | 39.252 | C[NH2+]CC(C)(C)C([O-])=O | C[NH2+]CC(C)(C)C(=O)[O-] | false | CCCC(C)(C)C(C)C | 131.175 | 31.5044 | -2.0443 | 2 | 1 | |
59,941 | 2.12618 | 1.1446 | 0.97541 | 4.2672 | 86.43 | -0.2316 | 0.0365 | 0.2681 | 1,400.5602 | 0.202913 | -384.486423 | -384.475206 | -384.474261 | -384.522523 | 41.466 | CC(C)NC(C)(C)C#N | CC(C)NC(C)(C)C#N | true | CCC(C)(C)CC(C)C | 126.203 | 37.9637 | 1.28658 | 2 | 1 | |
122,100 | 3.07135 | 0.72865 | 0.60805 | 4.1285 | 77.83 | -0.262 | 0.0156 | 0.2775 | 1,827.4432 | 0.168035 | -440.272734 | -440.261831 | -440.260887 | -440.309947 | 36.662 | COCCC(OC)C#N | COCCC(C#N)OC | false | CCCCC(CC)CC | 129.159 | 32.903 | 0.56148 | 3 | 0 | |
68,350 | 2.44796 | 2.1072 | 1.37036 | 3.2318 | 73.26 | -0.2302 | -0.06 | 0.1703 | 949.135 | 0.136295 | -421.835425 | -421.827942 | -421.826998 | -421.867044 | 29.575 | CC12CC(O1)C=CC2=O | CC12CC(C=CC1=O)O2 | false | CC1CCC2CC1(C)C2 | O=C1C=CC2CC1O2 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
87,904 | 2.52314 | 1.51924 | 1.22746 | 2.8307 | 72.27 | -0.2351 | 0.024 | 0.2591 | 1,075.0974 | 0.147102 | -439.078708 | -439.070233 | -439.069289 | -439.111995 | 32.122 | CC1N=COC11CC1O | CC1N=COC12CC2O | false | CC1CCCC12CC2C | C1=NCC2(CC2)O1 | 127.143 | 32.3938 | -0.0632 | 3 | 1 |
96,764 | 2.45913 | 1.40243 | 0.96907 | 3.4476 | 81.51 | -0.2168 | 0.0203 | 0.2371 | 1,254.0525 | 0.157373 | -419.161895 | -419.152173 | -419.151229 | -419.197512 | 33.804 | CN=C1N(C)CC11CO1 | CN=C1N(C)CC12CO2 | false | CCC1C(C)CC12CC2 | N=C1NCC12CO2 | 126.159 | 34.672 | -0.2709 | 2 | 0 |
57,949 | 3.27088 | 0.97324 | 0.78456 | 6.3699 | 76.32 | -0.2396 | 0.0013 | 0.2409 | 1,480.4053 | 0.156543 | -456.406083 | -456.39509 | -456.394146 | -456.443842 | 36.738 | CN(C)C(=O)NC(C)=O | CC(=O)NC(=O)N(C)C | false | CC(C)CC(C)C(C)C | 130.147 | 32.8997 | -0.1959 | 2 | 1 | |
39,991 | 4.18748 | 1.39002 | 1.2835 | 2.1034 | 71.24 | -0.2342 | 0.0815 | 0.3157 | 995.2214 | 0.136854 | -421.74079 | -421.734275 | -421.733331 | -421.771642 | 26.879 | C1OC11CC2C3OC2C13 | C1OC12CC1C3OC1C32 | false | C1C2C3CC4(CC4)C2C13 | C1OC12CC1C3OC1C32 | 124.139 | 28.941 | 0.1725 | 2 | 0 |
112,286 | 2.71888 | 1.12398 | 0.86755 | 2.0757 | 64.42 | -0.2808 | -0.0067 | 0.2741 | 1,300.456 | 0.135299 | -496.111695 | -496.102662 | -496.101718 | -496.146126 | 32.256 | OCC1OC(=O)C1CO | O=C1OC(CO)C1CO | false | CCC1CC(C)C1CC | O=C1CCO1 | 132.115 | 27.5416 | -1.4874 | 4 | 2 |
98,789 | 4.16969 | 0.97571 | 0.87393 | 1.5985 | 77.35 | -0.2405 | 0.017 | 0.2575 | 1,366.7917 | 0.159434 | -423.073967 | -423.064931 | -423.063987 | -423.109489 | 32.082 | COC(=O)C1CC=CC1 | COC(=O)C1CC=CC1 | true | CCC(C)C1CCCC1 | C1=CCCC1 | 126.155 | 33.88 | 1.1256 | 2 | 0 |
8,920 | 3.54245 | 1.30354 | 1.02473 | 4.1025 | 76.55 | -0.2327 | 0.0329 | 0.2656 | 1,186.2827 | 0.17561 | -345.185468 | -345.175778 | -345.174834 | -345.220009 | 34.642 | CCN(C)C(C)C#N | CCN(C)C(C)C#N | true | CCC(C)C(C)CC | 112.176 | 33.379 | 0.85018 | 2 | 0 | |
93,807 | 2.44169 | 1.50057 | 1.10171 | 3.4076 | 72.05 | -0.2623 | 0.0079 | 0.2702 | 1,156.8484 | 0.158903 | -460.213491 | -460.204645 | -460.203701 | -460.247258 | 32.8 | CC1OCC(C)C(=O)O1 | CC1OCC(C)C(=O)O1 | true | CC1CCC(C)C(C)C1 | O=C1CCOCO1 | 130.143 | 30.67 | 0.5419 | 3 | 0 |
77,056 | 3.21719 | 1.05293 | 0.86927 | 4.624 | 71.09 | -0.2677 | 0.0013 | 0.269 | 1,293.8077 | 0.124505 | -434.070802 | -434.061803 | -434.060859 | -434.105714 | 31.56 | NC1C(CC#N)OC1=N | N#CCC1OC(=N)C1N | false | CCCC1CC(C)C1C | N=C1CCO1 | 125.131 | 30.8051 | -0.39655 | 4 | 2 |
44,994 | 3.66478 | 1.21747 | 1.0468 | 1.5797 | 75.83 | -0.2381 | -0.0316 | 0.2066 | 1,132.111 | 0.123134 | -400.712287 | -400.704417 | -400.703472 | -400.744754 | 30.505 | O=C1CN2CC2(C1)C#C | C#CC12CC(=O)CN1C2 | false | CCC12CC(C)CC1C2 | O=C1CC2CN2C1 | 121.139 | 32.761 | -0.3532 | 2 | 0 |
50,494 | 4.32753 | 0.84368 | 0.74545 | 2.8426 | 77.7 | -0.2627 | -0.0347 | 0.2281 | 1,461.2236 | 0.148452 | -401.990492 | -401.981853 | -401.980909 | -402.025243 | 31.084 | O=CC1CCC(C1)C#N | N#CC1CCC(C=O)C1 | false | CCC1CCC(CC)C1 | C1CCCC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
58,374 | 2.21569 | 1.18765 | 0.93207 | 2.9015 | 81.88 | -0.2361 | 0.0221 | 0.2583 | 1,323.9368 | 0.156514 | -382.031953 | -382.02151 | -382.020566 | -382.067831 | 37.073 | CN(C)C(CC#C)C#N | C#CCC(C#N)N(C)C | false | CCCC(CC)C(C)C | 122.171 | 36.538 | 0.46348 | 2 | 0 | |
78,235 | 2.24394 | 1.54746 | 1.28839 | 1.9922 | 81.36 | -0.217 | 0.0659 | 0.283 | 1,128.1403 | 0.19477 | -404.328071 | -404.318922 | -404.317978 | -404.361326 | 35.63 | CC1C2C(O)CC(C)N12 | CC1CC(O)C2C(C)N12 | false | CC1CC(C)C2C(C)C12 | C1CC2CN2C1 | 127.187 | 35.1748 | 0.2122 | 2 | 1 |
10,041 | 3.34298 | 1.33854 | 1.058 | 4.5038 | 70.97 | -0.2446 | 0.0215 | 0.2661 | 1,101.482 | 0.12909 | -342.748953 | -342.739896 | -342.738952 | -342.783029 | 31.79 | CNC(CC#N)C#C | C#CC(CC#N)NC | false | CCCC(CC)CC | 108.144 | 31.9107 | 0.12128 | 2 | 1 | |
55,873 | 3.30805 | 0.88894 | 0.74764 | 1.7892 | 79.07 | -0.2431 | -0.0111 | 0.232 | 1,508.8059 | 0.144323 | -401.90791 | -401.898034 | -401.89709 | -401.944236 | 35.048 | CC(=O)CC1NC1C#C | C#CC1NC1CC(C)=O | false | CCC1CC1CC(C)C | C1CN1 | 123.155 | 34.8427 | -0.0609 | 2 | 1 |
6,522 | 2.77183 | 1.94542 | 1.41073 | 2.2291 | 69.75 | -0.245 | -0.0277 | 0.2173 | 939.3203 | 0.150433 | -384.942948 | -384.933976 | -384.933032 | -384.975597 | 33.545 | CC1(C)CC1(O)C=O | CC1(C)CC1(O)C=O | true | CCC1(C)CC1(C)C | C1CC1 | 114.144 | 29.4118 | 0.3463 | 2 | 1 |
29,946 | 3.3434 | 1.36103 | 0.97898 | 2.2874 | 79.11 | -0.2349 | -0.0361 | 0.1989 | 1,186.9375 | 0.137117 | -418.089954 | -418.081542 | -418.080598 | -418.123119 | 30.715 | CN1C=NC(C)=CC1=O | Cc1cc(=O)n(C)cn1 | false | CC1CCC(C)C(C)C1 | O=c1ccnc[nH]1 | 124.143 | 34.215 | 0.08872 | 3 | 0 |
22,580 | 4.39499 | 1.05691 | 0.88473 | 4.2674 | 65.2 | -0.2606 | -0.0137 | 0.2469 | 1,225.5833 | 0.113415 | -491.079937 | -491.071898 | -491.070954 | -491.113081 | 29.48 | ON=C1CNC(=O)OC1 | O=C1NCC(=NO)CO1 | false | CCC1CCC(C)CC1 | N=C1CNC(=O)OC1 | 130.103 | 28.5722 | -0.4436 | 4 | 2 |
1,391 | 4.85645 | 1.42722 | 1.15584 | 4.1824 | 59.11 | -0.2796 | -0.0099 | 0.2697 | 979.765 | 0.088005 | -323.351196 | -323.343089 | -323.342145 | -323.384893 | 26.523 | CC#CC(O)C#N | CC#CC(O)C#N | true | CCCC(C)CC | 95.101 | 25.0698 | -0.10582 | 2 | 1 | |
82,699 | 2.8578 | 1.55733 | 1.21818 | 2.5732 | 73.2 | -0.2434 | -0.0277 | 0.2157 | 1,036.9753 | 0.134571 | -421.770438 | -421.762549 | -421.761605 | -421.802922 | 29.793 | CC1C2OC3C2C13C=O | CC1C2OC3C2C13C=O | true | CCC12C(C)C3CC1C32 | C1C2OC3C1C23 | 124.139 | 29.812 | 0.2186 | 2 | 0 |
21,185 | 3.4078 | 1.84034 | 1.21002 | 1.6652 | 67.95 | -0.1782 | 0.043 | 0.2212 | 969.1695 | 0.132843 | -376.10817 | -376.100051 | -376.099106 | -376.14057 | 29.718 | CNC1=CNN=C1N | CNc1c[nH]nc1N | false | CCC1CCCC1C | c1cn[nH]c1 | 112.136 | 32.5468 | 0.0336 | 3 | 3 |
14,737 | 10.48312 | 0.61271 | 0.60617 | 2.3361 | 74.39 | -0.2381 | 0.0192 | 0.2572 | 1,858.311 | 0.162632 | -402.174007 | -402.163788 | -402.162844 | -402.211151 | 33.232 | COCCN=COC | COC=NCCOC | false | CCCCCCCC | 117.148 | 32.244 | 0.3075 | 3 | 0 | |
13,368 | 4.45378 | 1.17044 | 1.14088 | 1.9363 | 68.21 | -0.2484 | 0.0418 | 0.2901 | 1,124.641 | 0.12994 | -383.708654 | -383.700163 | -383.699218 | -383.74464 | 28.144 | CC#CC1OCCO1 | CC#CC1OCCO1 | true | CCCC1CCCC1 | C1COCO1 | 112.128 | 29.142 | 0.3826 | 2 | 0 |
1,326 | 4.95609 | 1.88237 | 1.67932 | 1.8006 | 64.02 | -0.2424 | 0.0474 | 0.2898 | 781.1792 | 0.122283 | -308.472221 | -308.464498 | -308.463553 | -308.503358 | 29.073 | CC1(O)CC1C#C | C#CC1CC1(C)O | false | CCC1CC1(C)C | C1CC1 | 96.129 | 27.5638 | 0.3905 | 1 | 1 |
46,584 | 2.5998 | 1.8013 | 1.39053 | 3.1541 | 79.12 | -0.2278 | -0.0086 | 0.2193 | 992.2633 | 0.161235 | -385.887163 | -385.879837 | -385.878893 | -385.918699 | 29.797 | O=C1CCC23CC12CC3 | O=C1CCC23CCC12C3 | false | CC1CCC23CCC12C3 | O=C1CCC23CCC12C3 | 122.167 | 32.958 | 1.5196 | 1 | 0 |
126,678 | 6.78432 | 0.72669 | 0.66453 | 3.8175 | 67.74 | -0.2844 | -0.0659 | 0.2185 | 1,638.2695 | 0.123019 | -471.146514 | -471.137979 | -471.137035 | -471.180967 | 29.618 | CCCOC1=NON=N1 | CCCOc1nnon1 | false | CCCCC1CCCC1 | c1nnon1 | 129.119 | 27.879 | 0.2534 | 5 | 0 |
39,157 | 3.0173 | 2.19824 | 1.55662 | 3.353 | 67.58 | -0.2491 | -0.0081 | 0.241 | 843.8313 | 0.127351 | -437.855345 | -437.849285 | -437.84834 | -437.885616 | 24.876 | C1OC2=NCC3OC1C23 | C1N=C2OCC3OC1C23 | false | C1CC2CC3CCC1C23 | C1N=C2OCC3OC1C23 | 125.127 | 30.405 | -0.1877 | 3 | 0 |
77,383 | 2.53258 | 1.67355 | 1.34551 | 0.5541 | 74.28 | -0.2164 | 0.0706 | 0.287 | 1,034.6324 | 0.156957 | -422.964785 | -422.956129 | -422.955185 | -422.997294 | 33.911 | CC1C2(O)C3OC1(C)C23 | CC1C2(C)OC3C2C31O | false | CC1C2(C)CC3C2C31C | C1C2OC3C1C23 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
92,179 | 2.63302 | 1.85817 | 1.63342 | 1.3193 | 80.95 | -0.235 | 0.0849 | 0.3199 | 958.975 | 0.185538 | -387.063586 | -387.056517 | -387.055573 | -387.094511 | 30.111 | CC1OC2CC3C2CC13 | CC1OC2CC3C1CC23 | false | CC1CC2CC3C1CC23 | C1OC2CC3C1CC23 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
30,335 | 3.04984 | 1.64901 | 1.16732 | 1.0732 | 67.42 | -0.2094 | 0.0024 | 0.2118 | 1,003.3006 | 0.11438 | -457.765805 | -457.758737 | -457.757793 | -457.797473 | 27.272 | OC1COC2=C1OC=C2 | OC1COc2ccoc21 | false | CC1CCC2CCCC12 | c1cc2c(o1)CCO2 | 126.111 | 29.1628 | 0.7054 | 3 | 1 |
87,864 | 3.0914 | 1.40468 | 1.26193 | 0.9643 | 74.72 | -0.2185 | 0.0761 | 0.2946 | 1,067.422 | 0.159408 | -422.991296 | -422.983424 | -422.98248 | -423.023433 | 31.663 | OC1CC11CC2CC2O1 | OC1CC12CC1CC1O2 | false | CC1CC12CC1CC1C2 | C1C2CC3(CC3)OC12 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
22,529 | 1.93715 | 1.5956 | 1.11858 | 0.6405 | 82.96 | -0.2376 | -0.0327 | 0.2049 | 1,163.2653 | 0.144487 | -401.860136 | -401.85057 | -401.849626 | -401.894343 | 35.984 | CC1(CC1)C(=NO)C#C | C#CC(=NO)C1(C)CC1 | false | CCC(CC)C1(C)CC1 | C1CC1 | 123.155 | 35.3955 | 1.2499 | 2 | 1 |
133,189 | 3.09912 | 1.43609 | 0.98722 | 1.9093 | 69.49 | -0.2275 | -0.0756 | 0.1519 | 1,097.3177 | 0.101123 | -474.164708 | -474.157064 | -474.15612 | -474.197036 | 28.571 | CC1=NC(F)=NNC1=N | Cc1nc(F)n[nH]c1=N | false | CC1CCC(C)C(C)C1 | N=c1cncn[nH]1 | 128.11 | 26.9324 | -0.26831 | 3 | 2 |
25,676 | 5.86962 | 0.86607 | 0.75827 | 0.7566 | 89.27 | -0.2455 | -0.0453 | 0.2003 | 1,467.5559 | 0.113784 | -379.701939 | -379.693811 | -379.692867 | -379.736652 | 28.431 | CC#CC1=NC=CC=N1 | CC#Cc1ncccn1 | false | CCCC1CCCCC1 | c1cncnc1 | 118.139 | 34.584 | 0.848 | 2 | 0 |
40,714 | 5.45739 | 0.8549 | 0.81297 | 1.8611 | 85.26 | -0.2134 | 0.0779 | 0.2913 | 1,477.2725 | 0.183111 | -383.195637 | -383.187111 | -383.186167 | -383.229248 | 32.872 | C1CC1N1CC2(CN2)C1 | C1CC1N1CC2(CN2)C1 | true | C1CC1C1CC2(CC2)C1 | C1CC1N1CC2(CN2)C1 | 124.187 | 35.3287 | -0.1936 | 2 | 1 |
102,245 | 1.91966 | 1.17506 | 0.85174 | 3.99 | 77.84 | -0.2646 | 0.0073 | 0.2718 | 1,424.9553 | 0.1572 | -419.263579 | -419.252891 | -419.251947 | -419.300989 | 36.516 | CCC(NC(C)=O)C#N | CCC(C#N)NC(C)=O | false | CCC(CC)CC(C)C | 126.159 | 33.5087 | 0.42468 | 2 | 1 | |
95,509 | 2.19449 | 1.63622 | 1.19823 | 2.3369 | 79.6 | -0.2413 | 0.024 | 0.2653 | 1,125.972 | 0.182269 | -424.243772 | -424.234587 | -424.233643 | -424.276835 | 36.335 | CC1(O)C=CCCC1O | CC1(O)C=CCCC1O | true | CC1CCCCC1(C)C | C1=CCCCC1 | 128.171 | 35.0046 | 0.4483 | 2 | 2 |
82,902 | 3.15484 | 1.86151 | 1.59911 | 0.0669 | 73.06 | -0.2329 | 0.0887 | 0.3215 | 909.2652 | 0.16267 | -423.016722 | -423.010249 | -423.009305 | -423.047235 | 27.622 | CC1C2OC3CC2OC13 | CC1C2OC3CC2OC31 | false | CC1C2CC3CC2CC31 | C1C2OC3CC2OC13 | 126.155 | 31.103 | 0.561 | 2 | 0 |
19,043 | 4.46039 | 2.2825 | 1.93719 | 3.7965 | 56.74 | -0.2659 | -0.0123 | 0.2536 | 685.9552 | 0.097854 | -398.58262 | -398.577256 | -398.576312 | -398.612019 | 21.349 | O=C1OC2CN3C2C13 | O=C1OC2CN3C1C23 | false | CC1CC2CC3C1C23 | O=C1OC2CN3C1C23 | 111.1 | 24.162 | -1.0218 | 3 | 0 |
28,864 | 3.18159 | 1.5423 | 1.20491 | 2.9839 | 64.6 | -0.255 | -0.0884 | 0.1665 | 962.5631 | 0.079118 | -468.840314 | -468.833461 | -468.832517 | -468.871872 | 25.258 | OC1=NC=NC(=O)C=N1 | O=c1cnc(O)ncn1 | false | CC1CCCC(C)CC1 | O=c1cncncn1 | 125.087 | 27.7618 | -1.0626 | 5 | 1 |
39,750 | 3.19039 | 1.64219 | 1.46244 | 2.5195 | 77.66 | -0.2283 | 0.0762 | 0.3045 | 967.2676 | 0.162594 | -382.009226 | -382.002364 | -382.00142 | -382.040264 | 28.372 | C1NC11C2C3CCC1N23 | C1CC2N3C1C3C21CN1 | false | C1CC2C3C1C3C21CC1 | C1CC2N3C1C3C21CN1 | 122.171 | 33.1707 | -0.4428 | 2 | 1 |
3,914 | 8.33522 | 1.99087 | 1.60703 | 4.6533 | 54.63 | -0.2508 | -0.0427 | 0.2081 | 693.134 | 0.080839 | -339.467091 | -339.461501 | -339.460557 | -339.496633 | 19.854 | O=CC1=CNN=C1 | O=Cc1cn[nH]c1 | false | CCC1CCCC1 | c1cn[nH]c1 | 96.089 | 23.9752 | 0.2222 | 2 | 1 |
42,925 | 2.97868 | 1.41352 | 1.07078 | 3.2691 | 70.09 | -0.2397 | -0.0336 | 0.2062 | 1,106.8121 | 0.122959 | -437.808689 | -437.800947 | -437.800003 | -437.84175 | 28.614 | O=C1C2OC2C1N1CC1 | O=C1C2OC2C1N1CC1 | true | CC1C2CC2C1C1CC1 | O=C1C2OC2C1N1CC1 | 125.127 | 29.029 | -0.9793 | 3 | 0 |
22,343 | 3.20887 | 1.16607 | 0.87495 | 2.1578 | 87.46 | -0.1762 | -0.0091 | 0.1672 | 1,327.3603 | 0.158483 | -419.179611 | -419.170165 | -419.169221 | -419.213536 | 34.722 | CN1CC(=NO)C(C)=C1 | CC1=CN(C)CC1=NO | false | CCC1CC(C)CC1C | N=C1C=CNC1 | 126.159 | 35.6085 | 0.6658 | 3 | 1 |
108,031 | 3.96266 | 1.39903 | 1.28887 | 2.6953 | 73.52 | -0.2235 | 0.0635 | 0.287 | 1,013.4113 | 0.149101 | -401.878995 | -401.871794 | -401.87085 | -401.910679 | 28.843 | OCC12CN3C4C3C1C24 | OCC12CN3C4C3C1C42 | false | CCC12CC3C4C3C1C42 | C1C2C3C2C2C3N12 | 123.155 | 30.7808 | -0.7089 | 2 | 1 |
130,301 | 3.60447 | 1.69545 | 1.15463 | 4.1645 | 62.23 | -0.2425 | -0.0362 | 0.2063 | 944.6004 | 0.080458 | -468.786483 | -468.780148 | -468.779204 | -468.817164 | 24.428 | NC1=NOC2=C1OC=N2 | Nc1noc2ncoc12 | false | CC1CCC2CCCC12 | c1nc2oncc2o1 | 125.087 | 28.4824 | 0.398 | 5 | 1 |
12,094 | 3.24221 | 1.63429 | 1.39938 | 2.1983 | 71.03 | -0.2445 | 0.074 | 0.3185 | 980.0968 | 0.164086 | -365.017538 | -365.008941 | -365.007997 | -365.051043 | 31.894 | CC1OC1C1(C)CN1 | CC1OC1C1(C)CN1 | true | CC1CC1C1(C)CC1 | C1NC1C1CO1 | 113.16 | 30.7427 | 0.1356 | 2 | 1 |
107,346 | 3.36964 | 1.29721 | 1.08288 | 1.3645 | 71.89 | -0.2364 | 0.0139 | 0.2502 | 1,121.3171 | 0.149091 | -439.074431 | -439.06635 | -439.065406 | -439.10718 | 30.697 | OCC12CC1N=COC2 | OCC12COC=NC1C2 | false | CCC12CCCCC1C2 | C1=NC2CC2CO1 | 127.143 | 32.3678 | -0.2041 | 3 | 1 |
12,844 | 2.9352 | 2.53222 | 1.85074 | 1.4936 | 67.23 | -0.2425 | 0.0217 | 0.2642 | 787.3121 | 0.143518 | -363.874895 | -363.867983 | -363.867038 | -363.905922 | 26.791 | CC12CCC1OC=N2 | CC12CCC1OC=N2 | true | CC12CCCC1CC2 | C1=NC2CCC2O1 | 111.144 | 31.004 | 0.966 | 2 | 0 |
23,048 | 2.88263 | 1.20654 | 0.98242 | 1.9387 | 75.96 | -0.2471 | -0.007 | 0.2401 | 1,224.8625 | 0.146546 | -439.005189 | -438.996469 | -438.995525 | -439.040047 | 31.665 | ON=C1CCC11COC1 | ON=C1CCC12COC2 | false | CCC1CCC12CCC2 | N=C1CCC12COC2 | 127.143 | 31.7075 | 0.627 | 3 | 1 |
14,330 | 4.44001 | 1.85868 | 1.57135 | 5.1022 | 60.59 | -0.2407 | 0.0166 | 0.2573 | 813.0746 | 0.121225 | -399.820738 | -399.814444 | -399.8135 | -399.851404 | 24.175 | O=C1CC2NCC2O1 | O=C1CC2NCC2O1 | true | CC1CC2CCC2C1 | O=C1CC2NCC2O1 | 113.116 | 26.2877 | -0.7263 | 3 | 1 |
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