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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
132,108 | 3.10871 | 1.41843 | 0.97451 | 4.0597 | 68.71 | -0.2051 | -0.0475 | 0.1575 | 1,082.6715 | 0.088514 | -497.906047 | -497.898498 | -497.897554 | -497.937975 | 28.818 | NC1=C(F)C=CC(=O)O1 | Nc1oc(=O)ccc1F | false | CC1CCC(C)C(C)C1 | O=c1cccco1 | 129.09 | 29.3484 | 0.3611 | 3 | 1 |
34,163 | 3.96544 | 1.59951 | 1.40975 | 1.9125 | 74.29 | -0.2473 | 0.017 | 0.2643 | 913.9589 | 0.112428 | -383.366299 | -383.359872 | -383.358928 | -383.396891 | 26.793 | C#CC12OC3C4C(C14)C23 | C#CC12OC3C4C(C31)C42 | false | CCC12CC3C4C(C31)C42 | O1C2C3C1C1C2C31 | 118.135 | 30.397 | 0.2628 | 1 | 0 |
21,191 | 7.05405 | 1.31162 | 1.12358 | 2.9722 | 64.88 | -0.2281 | 0.0167 | 0.2447 | 1,047.6664 | 0.1192 | -395.997447 | -395.989418 | -395.988474 | -396.030097 | 27.909 | CNC1=NC(C)=NO1 | CNc1nc(C)no1 | false | CCC1CCC(C)C1 | c1ncon1 | 113.12 | 28.5817 | 0.41972 | 4 | 1 |
42,012 | 3.19419 | 1.52434 | 1.13319 | 2.1169 | 77 | -0.2372 | 0.0072 | 0.2444 | 1,085.2776 | 0.162078 | -423.034769 | -423.027315 | -423.026371 | -423.067088 | 28.962 | C1CC2OCOCC2=C1 | C1=C2COCOC2CC1 | false | C1CCC2CCCC2C1 | C1=C2COCOC2CC1 | 126.155 | 33.009 | 1.0795 | 2 | 0 |
88,132 | 2.79305 | 1.43504 | 1.09156 | 3.3099 | 73.68 | -0.2562 | 0.006 | 0.2622 | 1,140.2988 | 0.147675 | -439.090551 | -439.082139 | -439.081195 | -439.123789 | 31.335 | CC1OC11CCOC1=N | CC1OC12CCOC2=N | false | CC1CCCC12CC2C | N=C1OCCC12CO2 | 127.143 | 31.5737 | 0.54147 | 3 | 1 |
36,479 | 2.93465 | 1.10019 | 0.86 | 4.1357 | 69.99 | -0.2901 | -0.009 | 0.2811 | 1,273.0525 | 0.11262 | -416.810921 | -416.802382 | -416.801437 | -416.845598 | 29.396 | N#CCC1OCC1C#N | N#CCC1OCC1C#N | true | CCCC1CCC1CC | C1COC1 | 122.127 | 29.073 | 0.43866 | 3 | 0 |
99,047 | 3.63464 | 0.81284 | 0.73347 | 1.4239 | 75.76 | -0.2479 | 0.0091 | 0.257 | 1,572.9621 | 0.144556 | -439.077969 | -439.067423 | -439.066479 | -439.115032 | 36.566 | CC(OC(=O)CN)C#C | C#CC(C)OC(=O)CN | false | CCC(C)CC(C)CC | 127.143 | 33.4414 | -0.49 | 3 | 1 | |
19,789 | 2.96858 | 2.58924 | 1.80715 | 2.4679 | 70.36 | -0.2213 | 0.0664 | 0.2878 | 796.6285 | 0.156424 | -343.933695 | -343.926988 | -343.926043 | -343.964174 | 27.225 | CC1C2NC2C2NC12 | CC1C2NC2C2NC12 | true | CC1C2CC2C2CC12 | C1C2NC2C2NC12 | 110.16 | 30.5874 | -0.6831 | 2 | 2 |
76,788 | 1.94248 | 1.82615 | 1.18014 | 2.8918 | 81.43 | -0.2421 | 0.0604 | 0.3024 | 1,149.9058 | 0.194082 | -404.316311 | -404.306942 | -404.305998 | -404.349938 | 36.383 | CC1C(C)C2(CN2)C1O | CC1C(C)C2(CN2)C1O | true | CC1C(C)C2(CC2)C1C | C1CC2(C1)CN2 | 127.187 | 35.0685 | -0.0249 | 2 | 2 |
127,540 | 5.43092 | 1.36895 | 1.1012 | 3.3732 | 71.62 | -0.2338 | -0.0239 | 0.2099 | 1,029.4954 | 0.104828 | -429.055101 | -429.048166 | -429.047222 | -429.08685 | 25.581 | CN1N=C2NC=NC2=N1 | Cn1nc2nc[nH]c2n1 | false | CC1CC2CCCC2C1 | c1nc2n[nH]nc2[nH]1 | 123.119 | 30.6547 | -0.3086 | 4 | 1 |
50,834 | 3.16031 | 0.99715 | 0.8594 | 2.2891 | 70.03 | -0.2464 | -0.044 | 0.2024 | 1,343.1375 | 0.133364 | -458.958306 | -458.949108 | -458.948164 | -458.994721 | 31.14 | O=CCC(=O)C1CCO1 | O=CCC(=O)C1CCO1 | true | CCCC(C)C1CCC1 | C1COC1 | 128.127 | 30.045 | -0.0666 | 3 | 0 |
91,688 | 3.34576 | 1.2468 | 1.1257 | 2.5576 | 78.87 | -0.2391 | -0.0278 | 0.2113 | 1,158.9856 | 0.171726 | -403.121684 | -403.113546 | -403.112602 | -403.154574 | 31.441 | CC1CC2CN1C2C=O | CC1CC2CN1C2C=O | true | CCC1C2CC(C)C1C2 | C1CN2CC1C2 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
24,815 | 3.00441 | 1.52105 | 1.00981 | 6.4818 | 74.68 | -0.2472 | -0.0587 | 0.1885 | 1,069.1582 | 0.091628 | -415.642905 | -415.635826 | -415.634882 | -415.674694 | 26.413 | N=C1C=COC=C1C#N | N#Cc1coccc1=N | false | CCC1CCCCC1C | N=c1ccocc1 | 120.111 | 29.2777 | 0.63075 | 3 | 1 |
108,286 | 2.79929 | 1.40951 | 1.09409 | 4.4792 | 68.18 | -0.2595 | -0.0129 | 0.2466 | 1,127.0791 | 0.135137 | -458.962614 | -458.95443 | -458.953486 | -458.995708 | 30.191 | CCC12COC1C(=O)O2 | CCC12COC1C(=O)O2 | true | CCC12CCC1C(C)C2 | O=C1OC2COC12 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
29,847 | 4.11624 | 1.12821 | 0.89043 | 4.5822 | 76.95 | -0.2182 | -0.0414 | 0.1769 | 1,219.3313 | 0.10148 | -432.902492 | -432.894178 | -432.893234 | -432.936999 | 29.019 | CN1C=C(OC1=N)C#N | Cn1cc(C#N)oc1=N | false | CCC1CC(C)C(C)C1 | N=c1[nH]cco1 | 123.115 | 28.2487 | -0.03075 | 4 | 1 |
46,389 | 3.87085 | 0.91227 | 0.79035 | 1.1309 | 76.75 | -0.2534 | -0.0314 | 0.2219 | 1,450.8038 | 0.157915 | -423.006312 | -422.997502 | -422.996557 | -423.040977 | 32.124 | O=C1COC1CC1CC1 | O=C1COC1CC1CC1 | true | CC1CCC1CC1CC1 | O=C1COC1CC1CC1 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
119,330 | 5.44623 | 1.01509 | 0.98125 | 2.6252 | 75.21 | -0.2097 | 0.0646 | 0.2743 | 1,252.3191 | 0.146643 | -401.802837 | -401.794846 | -401.793901 | -401.83609 | 29.67 | COCC12C3C4C1N4C23 | COCC12C3C4C1N4C32 | false | CCCC12C3C4C3C1C42 | C12C3C1N1C2C31 | 123.155 | 31.002 | -0.3024 | 2 | 0 |
32,869 | 5.84379 | 0.7971 | 0.72957 | 1.4029 | 72.18 | -0.2166 | 0.004 | 0.2206 | 1,539.5975 | 0.136468 | -455.162504 | -455.153716 | -455.152772 | -455.196903 | 31.577 | CNCC1=NC(O)=CO1 | CNCc1nc(O)co1 | false | CCCC1CCC(C)C1 | c1cocn1 | 128.131 | 30.9315 | 0.0996 | 4 | 2 |
56,377 | 2.0237 | 1.46713 | 1.23776 | 1.0731 | 79.83 | -0.2674 | 0.011 | 0.2783 | 1,127.9397 | 0.131797 | -384.590661 | -384.581039 | -384.580095 | -384.624829 | 36.209 | OC(C#C)(C#C)C1CC1 | C#CC(O)(C#C)C1CC1 | false | CCC(C)(CC)C1CC1 | C1CC1 | 120.151 | 35.3398 | 0.3939 | 1 | 1 |
13,814 | 3.94608 | 1.11651 | 1.00386 | 2.2582 | 64.44 | -0.2623 | 0.0638 | 0.3261 | 1,204.1839 | 0.151281 | -422.044768 | -422.035432 | -422.034488 | -422.079642 | 33.052 | CC(O)C1OC1CO | CC(O)C1OC1CO | true | CCC1CC1C(C)C | C1CO1 | 118.132 | 27.4276 | -0.8731 | 3 | 2 |
12,359 | 2.8781 | 2.28165 | 1.52586 | 3.2419 | 67.22 | -0.2336 | -0.0564 | 0.1772 | 850.4629 | 0.13071 | -383.765064 | -383.757696 | -383.756752 | -383.796701 | 27.502 | CC1OCC=CC1=O | CC1OCC=CC1=O | true | CC1CCCCC1C | O=C1C=CCOC1 | 112.128 | 29.561 | 0.5304 | 2 | 0 |
21,058 | 3.97008 | 1.9001 | 1.29561 | 1.9071 | 57.61 | -0.203 | 0.0348 | 0.2378 | 875.2991 | 0.09516 | -431.925708 | -431.917964 | -431.917019 | -431.958707 | 26.856 | CN1N=C(O)OC1=N | Cn1nc(O)oc1=N | false | CC1CC(C)C(C)C1 | N=c1[nH]nco1 | 115.092 | 22.9935 | -0.80183 | 5 | 2 |
36,505 | 4.14208 | 1.00334 | 0.8514 | 4.1148 | 73.62 | -0.2612 | 0.0125 | 0.2737 | 1,309.2839 | 0.137735 | -418.038566 | -418.030452 | -418.029508 | -418.071952 | 29.642 | N#CCC1CCN=CO1 | N#CCC1CCN=CO1 | true | CCCC1CCCCC1 | C1=NCCCO1 | 124.143 | 33.079 | 0.71728 | 3 | 0 |
129,133 | 3.15523 | 1.57821 | 1.05201 | 4.8624 | 67.01 | -0.292 | -0.1083 | 0.1837 | 1,006.1599 | 0.066755 | -447.701791 | -447.694823 | -447.693879 | -447.733781 | 24.988 | N=C1N=CON=C1C#N | N#Cc1nocnc1=N | false | CCC1CCCCC1C | N=c1cnocn1 | 122.087 | 24.8677 | -0.57925 | 5 | 1 |
87,607 | 2.7167 | 1.55203 | 1.16703 | 2.9126 | 80.69 | -0.2159 | -0.004 | 0.2119 | 1,092.6721 | 0.148925 | -398.150399 | -398.142108 | -398.141164 | -398.183079 | 31.715 | CC1CC11N=CNC1=N | CC1CC12N=CNC2=N | false | CC1CCCC12CC2C | N=C1NC=NC12CC2 | 123.159 | 35.8664 | 0.37377 | 2 | 2 |
2,565 | 4.5911 | 2.23388 | 1.69985 | 2.4123 | 56.04 | -0.2811 | -0.0517 | 0.2295 | 706.4177 | 0.089342 | -323.389193 | -323.382492 | -323.381548 | -323.419907 | 23.482 | O=CC1(CC1)C#N | N#CC1(C=O)CC1 | false | CCC1(CC)CC1 | C1CC1 | 95.101 | 23.344 | 0.48908 | 2 | 0 |
33,103 | 6.27439 | 0.74881 | 0.6776 | 1.0059 | 84.76 | -0.1899 | 0.0527 | 0.2425 | 1,693.2204 | 0.170359 | -403.179168 | -403.169277 | -403.168333 | -403.215544 | 34.828 | COCC1=CNC(C)=C1 | COCc1c[nH]c(C)c1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 125.171 | 36.2427 | 1.46952 | 1 | 1 |
94,661 | 3.34678 | 0.87714 | 0.82731 | 3.6374 | 76.38 | -0.2454 | 0.0344 | 0.2797 | 1,458.3195 | 0.170731 | -440.294589 | -440.284931 | -440.283987 | -440.330349 | 34.675 | OC1CCC1CNC=O | O=CNCC1CCC1O | false | CCCCC1CCC1C | C1CCC1 | 129.159 | 32.7975 | -0.4967 | 2 | 2 |
10,928 | 5.61948 | 1.37221 | 1.26836 | 1.384 | 74.8 | -0.2494 | 0.0441 | 0.2935 | 994.0996 | 0.141507 | -326.657226 | -326.649433 | -326.648489 | -326.689024 | 29.869 | CC12CC(C#C)C1N2 | C#CC1CC2(C)NC12 | false | CCC1CC2(C)CC12 | C1CC2NC12 | 107.156 | 32.2687 | 0.37 | 1 | 1 |
115,719 | 2.36751 | 1.22578 | 0.89338 | 2.2082 | 82.79 | -0.2444 | 0.0714 | 0.3158 | 1,404.3637 | 0.203682 | -425.403494 | -425.393034 | -425.39209 | -425.43923 | 37.73 | COC1COC1C(C)C | COC1COC1C(C)C | true | CCC1CCC1C(C)C | C1COC1 | 130.187 | 35.375 | 1.0562 | 2 | 0 |
39,360 | 2.76301 | 1.76394 | 1.25623 | 1.4781 | 85.29 | -0.2191 | 0.0089 | 0.228 | 1,048.1375 | 0.173896 | -365.989993 | -365.982636 | -365.981692 | -366.021379 | 30.357 | C1CC23NC2CCC=C13 | C1=C2CCC23NC3CC1 | false | C1CC2CCC23CC3C1 | C1=C2CCC23NC3CC1 | 121.183 | 36.2057 | 1.211 | 1 | 1 |
27,888 | 1.94265 | 1.73621 | 0.92732 | 1.401 | 83.66 | -0.2246 | -0.0121 | 0.2125 | 1,256.2171 | 0.147925 | -402.041132 | -402.032263 | -402.031318 | -402.076045 | 32.482 | CC1=CC(O)=NC(C)=C1 | Cc1cc(C)nc(O)c1 | false | CC1CC(C)CC(C)C1 | c1ccncc1 | 123.155 | 35.3758 | 1.40404 | 2 | 1 |
102,913 | 3.0171 | 0.74316 | 0.62544 | 2.4879 | 86.04 | -0.2514 | -0.0259 | 0.2254 | 1,797.1986 | 0.178477 | -387.074396 | -387.063349 | -387.062404 | -387.112145 | 38.46 | CCC(CCC#C)C=O | C#CCCC(C=O)CC | false | CCCCC(CC)CC | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
26,486 | 3.73554 | 1.30346 | 1.0407 | 2.0463 | 71.1 | -0.242 | -0.0096 | 0.2324 | 1,120.2206 | 0.124534 | -437.896348 | -437.888584 | -437.88764 | -437.929092 | 28.777 | CC1(CO1)C1=CN=CO1 | CC1(c2cnco2)CO1 | false | CC1(C2CCCC2)CC1 | c1ncc(C2CO2)o1 | 125.127 | 29.807 | 0.92 | 3 | 0 |
133,460 | 3.60492 | 1.22808 | 1.0903 | 0.9282 | 49.1 | -0.2757 | -0.0302 | 0.2455 | 1,021.2975 | 0.063631 | -583.074996 | -583.068052 | -583.067108 | -583.107592 | 24.508 | FC(F)(F)C1=CN=CO1 | FC(F)(F)c1cnco1 | false | CC(C)(C)C1CCCC1 | c1cocn1 | 137.06 | 21.505 | 1.6934 | 2 | 0 |
103,385 | 2.6344 | 1.50686 | 1.24452 | 2.6159 | 67.94 | -0.2516 | -0.0409 | 0.2108 | 1,042.6238 | 0.133873 | -458.929411 | -458.92082 | -458.919876 | -458.962389 | 32.119 | CC1(CO)C2OC2C1=O | CC1(CO)C(=O)C2OC21 | false | CCC1(C)C(C)C2CC21 | O=C1CC2OC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
21,046 | 3.97938 | 1.8409 | 1.27184 | 3.7177 | 60.8 | -0.2006 | 0.0402 | 0.2408 | 903.3857 | 0.109025 | -412.086545 | -412.078888 | -412.077944 | -412.118412 | 27.638 | CN1N=C(N)NC1=O | Cn1nc(N)[nH]c1=O | false | CC1CC(C)C(C)C1 | O=c1[nH]cn[nH]1 | 114.108 | 28.2411 | -1.3094 | 4 | 2 |
59,892 | 3.06275 | 0.91538 | 0.87355 | 2.712 | 81.48 | -0.2259 | -0.0279 | 0.198 | 1,468.8061 | 0.181472 | -420.379919 | -420.369914 | -420.36897 | -420.415694 | 35.805 | CN(C)CC(=O)C1CN1 | CN(C)CC(=O)C1CN1 | true | CC(C)CC(C)C1CC1 | C1CN1 | 128.175 | 35.3517 | -0.9111 | 3 | 1 |
44,182 | 5.3154 | 1.01578 | 0.93807 | 1.4644 | 70.4 | -0.246 | -0.0432 | 0.2028 | 1,190.1883 | 0.112973 | -416.788429 | -416.780774 | -416.77983 | -416.821061 | 28.391 | O=C1CC2C(NC12)C#N | N#CC1NC2C(=O)CC12 | false | CCC1CC2C(C)CC12 | O=C1CC2CNC12 | 122.127 | 29.4387 | -0.56062 | 3 | 1 |
124,747 | 2.58485 | 1.28195 | 1.04237 | 3.1263 | 71.16 | -0.2642 | -0.0385 | 0.2257 | 1,198.916 | 0.133898 | -455.133715 | -455.124502 | -455.123558 | -455.168485 | 32.777 | CC(O)C1=C(C)ON=N1 | Cc1onnc1C(C)O | false | CC(C)C1CCCC1C | c1conn1 | 128.131 | 29.6688 | 0.43132 | 4 | 1 |
10,141 | 2.79532 | 1.41036 | 0.98744 | 4.5876 | 63.51 | -0.3134 | -0.0368 | 0.2766 | 1,140.5867 | 0.105232 | -378.721445 | -378.71276 | -378.711816 | -378.75548 | 29.087 | CCOC(C#N)C#N | CCOC(C#N)C#N | true | CCCC(CC)CC | 110.116 | 26.64 | 0.43866 | 3 | 0 | |
127,598 | 2.10292 | 1.68671 | 0.99654 | 2.1399 | 76.75 | -0.1957 | 0.0137 | 0.2094 | 1,180.1477 | 0.148624 | -435.273592 | -435.264135 | -435.263191 | -435.307987 | 33.909 | CN1N=CC(N)=C1CO | Cn1ncc(N)c1CO | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 127.147 | 33.5432 | -0.5054 | 4 | 2 |
112,465 | 2.82406 | 1.29249 | 1.05267 | 3.8361 | 75.78 | -0.2252 | -0.0129 | 0.2123 | 1,182.5825 | 0.148495 | -439.122881 | -439.114364 | -439.113419 | -439.156471 | 31.636 | COC1CC(=O)NC=C1 | COC1C=CNC(=O)C1 | false | CCC1CCCC(C)C1 | O=C1CCC=CN1 | 127.143 | 32.6967 | 0.035 | 2 | 1 |
97,248 | 2.35982 | 1.51724 | 0.97356 | 2.1642 | 79.14 | -0.2405 | 0.0188 | 0.2593 | 1,243.0497 | 0.170585 | -440.292126 | -440.282837 | -440.281892 | -440.326667 | 33.784 | CN=C1OCCOC1C | CN=C1OCCOC1C | true | CCC1CCCCC1C | N=C1COCCO1 | 129.159 | 34.725 | 0.45 | 3 | 0 |
87,823 | 2.71182 | 1.35145 | 1.1585 | 1.6284 | 86.98 | -0.2162 | 0.0816 | 0.2978 | 1,199.8642 | 0.193626 | -367.161782 | -367.152701 | -367.151757 | -367.195031 | 35.561 | CC1CC11CC2NC12C | CC1CC12CC1NC12C | false | CC1CC12CC1CC12C | C1CC12CC1NC12 | 123.199 | 36.1597 | 1.1468 | 1 | 1 |
93,861 | 2.18802 | 1.72253 | 1.11015 | 2.2511 | 81.51 | -0.2382 | 0.0654 | 0.3036 | 1,171.632 | 0.194708 | -404.332851 | -404.323723 | -404.322779 | -404.366738 | 35.033 | CC1COC(C)C11CN1 | CC1COC(C)C12CN2 | false | CC1CCC(C)C12CC2 | C1CC2(CN2)CO1 | 127.187 | 35.3117 | 0.3832 | 2 | 1 |
13,222 | 8.96346 | 0.7987 | 0.76976 | 1.4054 | 89.06 | -0.2373 | -0.0116 | 0.2257 | 1,455.1814 | 0.1298 | -309.407303 | -309.399269 | -309.398325 | -309.440049 | 29.656 | C#CC#CC1CCC1 | C#CC#CC1CCC1 | true | CCCCC1CCC1 | C1CCC1 | 104.152 | 33.95 | 1.4231 | 0 | 0 |
104,125 | 2.40519 | 1.38919 | 1.2169 | 2.289 | 76.17 | -0.2649 | 0.0246 | 0.2895 | 1,159.2827 | 0.16968 | -440.319247 | -440.309932 | -440.308988 | -440.353385 | 34.738 | CCC1(C)OCC(=N)O1 | CCC1(C)OCC(=N)O1 | true | CCC1(C)CCC(C)C1 | N=C1COCO1 | 129.159 | 33.4597 | 1.13667 | 3 | 1 |
118,214 | 4.11032 | 0.76171 | 0.67266 | 8.3224 | 72.62 | -0.2434 | 0.0357 | 0.2791 | 1,646.392 | 0.171405 | -477.462344 | -477.452778 | -477.451834 | -477.497386 | 35.233 | [NH3+]CCC(O)CC([O-])=O | [NH3+]CCC(O)CC(=O)[O-] | false | CCCC(C)CC(C)C | 133.147 | 28.0029 | -2.8807 | 3 | 2 | |
53,505 | 4.06341 | 0.64935 | 0.60366 | 0.0922 | 95.39 | -0.2388 | 0.0635 | 0.3023 | 1,950.3485 | 0.203602 | -351.128535 | -351.117552 | -351.116608 | -351.166161 | 39.07 | CC#CCC(C)C1CC1 | CC#CCC(C)C1CC1 | true | CCCCC(C)C1CC1 | C1CC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
70,893 | 3.52174 | 1.50398 | 1.43103 | 1.6518 | 73.48 | -0.2327 | 0.088 | 0.3207 | 1,005.8241 | 0.15949 | -423.031449 | -423.023794 | -423.02285 | -423.062996 | 31.022 | CC12CC3(C)OC1C2O3 | CC12CC3(C)C(O1)C3O2 | false | CC12CC3C(C1)C3(C)C2 | C1C2OC3C1C3O2 | 126.155 | 30.875 | 0.9102 | 2 | 0 |
80,226 | 2.30987 | 1.57559 | 1.21412 | 2.5491 | 64.31 | -0.2571 | -0.0454 | 0.2116 | 1,023.0744 | 0.099617 | -473.814098 | -473.806019 | -473.805074 | -473.846938 | 29.328 | OC1C2NC(=O)C12C=O | O=CC12C(=O)NC1C2O | false | CCC12C(C)CC1C2C | O=C1NC2CC12 | 127.099 | 26.4345 | -1.9554 | 3 | 2 |
81,114 | 2.65842 | 1.72386 | 1.29562 | 4.0796 | 77.62 | -0.231 | -0.0131 | 0.2179 | 1,000.1917 | 0.136372 | -380.81907 | -380.811464 | -380.810519 | -380.850797 | 30.178 | CN1C2CC1(C=C2)C#N | CN1C2C=CC1(C#N)C2 | false | CCC12CCC(C1)C2C | C1=CC2CC1N2 | 120.155 | 33.652 | 0.52268 | 2 | 0 |
93,607 | 2.64862 | 1.29826 | 1.02891 | 2.8959 | 81.31 | -0.2361 | -0.0212 | 0.2149 | 1,219.9294 | 0.158193 | -385.894398 | -385.885354 | -385.88441 | -385.928495 | 34.057 | CC1CCC(C#C)C1=O | C#CC1CCC(C)C1=O | false | CCC1CCC(C)C1C | O=C1CCCC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
37,456 | 2.78205 | 2.06782 | 1.73545 | 1.5937 | 76.07 | -0.2338 | 0.0707 | 0.3045 | 874.7344 | 0.163195 | -385.859233 | -385.852995 | -385.852051 | -385.889479 | 27.093 | C1C2C1C1OCC3C2C13 | C1C2C1C1C3COC2C31 | false | C1CC2C3C1C1CC1C23 | C1C2C1C1C3COC2C31 | 122.167 | 31.807 | 0.8971 | 1 | 0 |
68,531 | 2.61034 | 1.9491 | 1.66989 | 1.4392 | 82.15 | -0.2252 | 0.0077 | 0.2328 | 931.6216 | 0.17335 | -365.982464 | -365.975464 | -365.97452 | -366.013144 | 30.208 | CC12CC(C=C1)N1CC21 | CC12C=CC(C1)N1CC12 | false | CC12CCC(C1)C1CC12 | C1=CC2CC1C1CN21 | 121.183 | 36.146 | 1.019 | 1 | 0 |
25,118 | 3.21391 | 1.44034 | 1.06976 | 4.6406 | 70.05 | -0.2568 | -0.0872 | 0.1696 | 1,043.1689 | 0.090909 | -452.795179 | -452.788038 | -452.787094 | -452.827207 | 26.502 | O=C1NC=CC(=O)N=C1 | O=c1cc[nH]c(=O)cn1 | false | CC1CCCC(C)CC1 | O=c1cc[nH]c(=O)cn1 | 124.099 | 31.1277 | -0.8699 | 3 | 1 |
105,225 | 1.81367 | 1.47361 | 1.05126 | 1.7796 | 78.62 | -0.2423 | 0.0603 | 0.3026 | 1,276.9183 | 0.192062 | -441.454493 | -441.443728 | -441.442784 | -441.490021 | 39.64 | CC(O)C1(CO)NC1C | CC(O)C1(CO)NC1C | true | CCC1(C(C)C)CC1C | C1CN1 | 131.175 | 34.0953 | -0.91 | 3 | 3 |
126,977 | 5.39935 | 0.70472 | 0.68198 | 3.3206 | 71.78 | -0.243 | -0.069 | 0.174 | 1,663.6008 | 0.135307 | -451.260685 | -451.251865 | -451.250921 | -451.295887 | 30.565 | CCNCC1=NON=N1 | CCNCc1nnon1 | false | CCCCC1CCCC1 | c1nnon1 | 128.135 | 29.4737 | -0.4259 | 5 | 1 |
75,157 | 3.3741 | 1.10655 | 1.07531 | 1.809 | 73.88 | -0.2506 | -0.0349 | 0.2157 | 1,211.1209 | 0.145316 | -439.126931 | -439.117636 | -439.116692 | -439.161431 | 33.215 | CC1=NCC(C)(O1)C=O | CC1=NCC(C)(C=O)O1 | false | CCC1(C)CCC(C)C1 | C1=NCCO1 | 127.143 | 33.53 | 0.3926 | 3 | 0 |
79,541 | 2.44221 | 1.7217 | 1.21493 | 4.3198 | 80.87 | -0.2756 | 0.0202 | 0.2958 | 1,054.7204 | 0.148608 | -364.788599 | -364.780725 | -364.77978 | -364.820826 | 30.686 | CC1C2C3CC3(C#N)C12 | CC1C2C3CC3(C#N)C12 | true | CCC12CC1C1C(C)C12 | C1C2C1C1CC21 | 119.167 | 32.297 | 1.41198 | 1 | 0 |
112,420 | 2.07665 | 1.5821 | 1.00042 | 4.2854 | 64.22 | -0.2802 | 0.0337 | 0.3139 | 1,172.9007 | 0.135933 | -496.151693 | -496.14317 | -496.142226 | -496.185282 | 31.131 | CC1OC(=O)OC1CO | CC1OC(=O)OC1CO | true | CCC1CC(C)CC1C | O=C1OCCO1 | 132.115 | 27.9018 | -0.0974 | 4 | 1 |
11,781 | 4.46923 | 1.67738 | 1.56159 | 1.6182 | 64.95 | -0.2507 | -0.0324 | 0.2182 | 842.9682 | 0.131329 | -383.722076 | -383.715423 | -383.714478 | -383.753163 | 25.511 | O=CC12CC(C1)OC2 | O=CC12COC(C1)C2 | false | CCC12CCC(C1)C2 | C1OC2CC1C2 | 112.128 | 27.471 | 0.3643 | 2 | 0 |
14,274 | 2.86855 | 2.6736 | 1.85421 | 0.4518 | 66.91 | -0.2398 | 0.0754 | 0.3153 | 779.5799 | 0.156436 | -384.91429 | -384.907952 | -384.907008 | -384.944292 | 26.301 | C1C2CC1OCCO2 | C1COC2CC(C2)O1 | false | C1CCC2CC(C1)C2 | C1COC2CC(C2)O1 | 114.144 | 28.714 | 0.5642 | 2 | 0 |
83,360 | 2.17415 | 1.98787 | 1.56268 | 1.7261 | 69.04 | -0.2498 | 0.073 | 0.3227 | 954.5455 | 0.160818 | -460.168846 | -460.161119 | -460.160175 | -460.200481 | 31.053 | CC12COC(OC1)C2O | CC12COC(OC1)C2O | true | CC1C2CCC1(C)CC2 | C1OC2CC1CO2 | 130.143 | 29.8058 | -0.2599 | 3 | 1 |
76,629 | 2.66924 | 1.13966 | 0.98967 | 2.4058 | 83.36 | -0.2229 | 0.0875 | 0.3104 | 1,345.9825 | 0.191394 | -404.304236 | -404.294063 | -404.293119 | -404.3392 | 37.55 | CC1C(N1C)C1(C)CO1 | CC1C(C2(C)CO2)N1C | false | CC1C(C)C1C1(C)CC1 | C1NC1C1CO1 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
20,082 | 3.09716 | 1.57615 | 1.28435 | 0.9936 | 79.99 | -0.2292 | 0.0849 | 0.3141 | 1,065.6312 | 0.188007 | -329.083865 | -329.07496 | -329.074015 | -329.117223 | 33.072 | CC1C(C)C1N1CC1 | CC1C(C)C1N1CC1 | true | CC1C(C)C1C1CC1 | C1CC1N1CC1 | 111.188 | 33.689 | 0.9564 | 1 | 0 |
90,953 | 2.8476 | 1.68875 | 1.53951 | 1.5089 | 76.29 | -0.22 | 0.0664 | 0.2864 | 959.2737 | 0.174777 | -403.144366 | -403.137249 | -403.136305 | -403.175595 | 29.643 | OC1CN2C3CC1CC23 | OC1CN2C3CC1CC32 | false | CC1CC2C3CC1CC23 | C1CN2C3CC1CC32 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
100,063 | 2.48489 | 1.11967 | 1.09387 | 1.1572 | 89.08 | -0.2464 | 0.0773 | 0.3237 | 1,350.5157 | 0.227017 | -389.479549 | -389.46888 | -389.467936 | -389.515 | 40.031 | COC(C)(C)C1CCC1 | COC(C)(C)C1CCC1 | true | CCC(C)(C)C1CCC1 | C1CCC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
14,961 | 4.52029 | 1.53181 | 1.2124 | 1.4367 | 67.66 | -0.2475 | 0.0164 | 0.2639 | 997.2566 | 0.143251 | -401.006678 | -400.998987 | -400.998042 | -401.039067 | 27.853 | CN=C1CCOCO1 | CN=C1CCOCO1 | true | CCC1CCCCC1 | N=C1CCOCO1 | 115.132 | 29.88 | 0.4091 | 3 | 0 |
40,407 | 3.54224 | 1.28587 | 1.13997 | 0.3316 | 79.82 | -0.2238 | 0.0111 | 0.2349 | 1,126.4245 | 0.161787 | -382.024106 | -382.016549 | -382.015604 | -382.056268 | 30.112 | C1NC1C12CC=CC1N2 | C1=CC2NC2(C2CN2)C1 | false | C1CC2CC2(C2CC2)C1 | C1=CC2NC2(C2CN2)C1 | 122.171 | 35.2024 | -0.3713 | 2 | 2 |
111,432 | 2.94225 | 1.46178 | 1.17548 | 3.0266 | 77.49 | -0.2378 | 0.0688 | 0.3066 | 1,118.176 | 0.172178 | -403.106904 | -403.098939 | -403.097994 | -403.139524 | 31.276 | CCC1C2NC2C2OC12 | CCC1C2NC2C2OC12 | true | CCC1C2CC2C2CC12 | C1C2NC2C2OC12 | 125.171 | 33.1537 | 0.134 | 2 | 1 |
121,093 | 3.74207 | 0.80681 | 0.70474 | 1.0648 | 90.75 | -0.2325 | 0.0271 | 0.2596 | 1,712.0063 | 0.204817 | -388.309828 | -388.299724 | -388.298779 | -388.345672 | 36.794 | CCOC1CCC(C)=C1 | CCOC1C=C(C)CC1 | false | CCCC1CCC(C)C1 | C1=CCCC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
22,724 | 4.37803 | 0.90164 | 0.81846 | 0.7251 | 73.96 | -0.2411 | 0.0002 | 0.2414 | 1,377.5406 | 0.135406 | -455.048936 | -455.040254 | -455.03931 | -455.082687 | 32.342 | OCC12CC(=NO)C1N2 | OCC12CC(=NO)C1N2 | true | CCC1CC2(CC)CC12 | N=C1CC2NC12 | 128.131 | 30.579 | -1.0768 | 4 | 3 |
22,951 | 3.74792 | 0.81727 | 0.69516 | 3.0542 | 74.21 | -0.2378 | -0.0239 | 0.2139 | 1,542.0776 | 0.133906 | -455.077444 | -455.068142 | -455.067198 | -455.112947 | 32.56 | ON=C1CNC1CC=O | O=CCC1NCC1=NO | false | CCCC1CCC1CC | N=C1CNC1 | 128.131 | 31.6932 | -0.6226 | 4 | 2 |
71,712 | 2.28534 | 2.05055 | 1.75574 | 1.1107 | 77.78 | -0.2162 | 0.0627 | 0.2789 | 917.2721 | 0.159023 | -385.820566 | -385.812969 | -385.812024 | -385.851954 | 31.24 | CC12CC3C4C1C4C23O | CC12CC3C4C1C4C32O | false | CC12CC3C4C1C4C32C | C1C2C3C1C1C2C31 | 122.167 | 31.6338 | 0.6331 | 1 | 1 |
12,421 | 2.99196 | 2.01082 | 1.478 | 1.6806 | 62.99 | -0.2547 | 0.0712 | 0.3259 | 885.4422 | 0.155675 | -422.080994 | -422.073614 | -422.07267 | -422.112256 | 29.2 | OC1CCOCC1O | OC1CCOCC1O | true | CC1CCCCC1C | C1CCOCC1 | 118.132 | 27.4496 | -0.8715 | 3 | 2 |
79,170 | 2.81506 | 1.83835 | 1.37669 | 3.7416 | 75.5 | -0.221 | 0.0299 | 0.2509 | 969.501 | 0.149894 | -401.954754 | -401.947414 | -401.94647 | -401.986502 | 28.774 | CN1C2C3CC(C23)C1=O | CN1C(=O)C2CC3C2C31 | false | CC1C(C)C2C3CC1C32 | O=C1NC2C3CC1C32 | 123.155 | 31.645 | 0.0929 | 1 | 0 |
56,756 | 2.95078 | 1.30214 | 1.07861 | 2.2947 | 72.38 | -0.2449 | 0.0015 | 0.2464 | 1,126.989 | 0.136487 | -417.926464 | -417.918284 | -417.91734 | -417.959837 | 30.461 | OC(C#N)C12CN(C1)C2 | N#CC(O)C12CN(C1)C2 | false | CCC(C)C12CC(C1)C2 | C1C2CN1C2 | 124.143 | 30.4928 | -0.81352 | 3 | 1 |
73,697 | 2.6411 | 1.9334 | 1.33455 | 1.3911 | 81.72 | -0.2363 | 0.0929 | 0.3292 | 1,014.9061 | 0.185081 | -387.050496 | -387.043157 | -387.042213 | -387.081718 | 30.798 | CC12CCOC3C1CC23 | CC12CCOC3C1CC32 | false | CC12CCCC3C1CC32 | C1CC2C3CC2C3O1 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
123,461 | 5.09483 | 0.92757 | 0.89695 | 2.801 | 66.67 | -0.2791 | -0.0266 | 0.2525 | 1,288.2584 | 0.113233 | -453.919992 | -453.912422 | -453.911477 | -453.953797 | 26.684 | C(C1CO1)C1=NC=NO1 | c1noc(CC2CO2)n1 | false | C1CCC(CC2CC2)C1 | c1noc(CC2CO2)n1 | 126.115 | 27.742 | 0.0109 | 4 | 0 |
35,312 | 5.89448 | 0.96077 | 0.90456 | 2.2724 | 72.93 | -0.2767 | -0.0195 | 0.2572 | 1,215.0862 | 0.102124 | -395.706908 | -395.699279 | -395.698335 | -395.73937 | 28.01 | N#CC1CC2(NC12)C#N | N#CC1CC2(C#N)NC12 | false | CCC1CC2(CC)CC12 | C1CC2NC12 | 119.127 | 28.9877 | -0.23594 | 3 | 1 |
2,809 | 3.89424 | 2.41376 | 1.64903 | 4.0519 | 60.93 | -0.2658 | 0.0098 | 0.2756 | 725.5233 | 0.089468 | -286.206129 | -286.199427 | -286.198483 | -286.236765 | 24.275 | C#CC1CC1C#N | C#CC1CC1C#N | true | CCC1CC1CC | C1CC1 | 91.113 | 26.043 | 0.77928 | 1 | 0 |
118,405 | 1.8078 | 1.02563 | 0.70401 | 0.699 | 90.43 | -0.2376 | 0.0347 | 0.2723 | 1,742.2481 | 0.214803 | -405.569228 | -405.557609 | -405.556665 | -405.608125 | 40.446 | CCOC(CC)=NCC | CCN=C(CC)OCC | false | CCCC(CC)CCC | 129.203 | 39.893 | 1.8513 | 2 | 0 | |
91,646 | 2.4085 | 1.63192 | 1.33083 | 1.3294 | 84.93 | -0.2563 | 0.0791 | 0.3354 | 1,099.0036 | 0.206591 | -388.279572 | -388.270726 | -388.269781 | -388.312182 | 35.979 | CC1(C)C2CC1C(O)C2 | CC1(C)C2CC(O)C1C2 | false | CC1CC2CC1C2(C)C | C1CC2CC1C2 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
86,961 | 3.52737 | 1.01626 | 0.9381 | 4.4593 | 75.77 | -0.2437 | -0.0073 | 0.2364 | 1,282.431 | 0.148557 | -439.116656 | -439.108037 | -439.107093 | -439.150884 | 31.844 | OC1CC(NC=O)C=C1 | O=CNC1C=CC(O)C1 | false | CCCC1CCC(C)C1 | C1=CCCC1 | 127.143 | 32.7515 | -0.5782 | 2 | 2 |
82,202 | 2.35789 | 1.77726 | 1.31413 | 1.0481 | 80.49 | -0.2399 | 0.0758 | 0.3157 | 1,057.1835 | 0.183193 | -387.069167 | -387.0609 | -387.059956 | -387.101274 | 33.862 | CC1C2CC2C2CC12O | CC1C2CC2C2CC12O | true | CC1C2CC2C2CC12C | C1C2CC2C2CC12 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
78,813 | 2.4488 | 1.72418 | 1.45155 | 1.1299 | 70.65 | -0.2372 | 0.0553 | 0.2925 | 982.8807 | 0.147137 | -439.01311 | -439.005088 | -439.004144 | -439.045085 | 31.961 | CC1N2C3C2C1(O)C3O | CC1N2C3C(O)C1(O)C32 | false | CC1C2C3C(C)C1(C)C23 | C1C2CN3C1C23 | 127.143 | 29.8336 | -1.4531 | 3 | 2 |
114,035 | 2.66285 | 1.14169 | 0.94758 | 2.1952 | 78.97 | -0.243 | 0.0753 | 0.3183 | 1,313.4068 | 0.181111 | -424.183657 | -424.173936 | -424.172992 | -424.217911 | 36.668 | CC1C2C(CO)CC12O | CC1C2C(CO)CC12O | true | CCC1CC2(C)C(C)C12 | C1CC2CC12 | 128.171 | 32.7966 | -0.0044 | 2 | 2 |
73,830 | 2.64889 | 1.36068 | 1.03078 | 1.5084 | 85.73 | -0.2089 | 0.0289 | 0.2378 | 1,237.7767 | 0.181208 | -387.100647 | -387.091358 | -387.090414 | -387.133976 | 36.054 | CC1=C(C)C2CC2(O)C1 | CC1=C(C)C2CC2(O)C1 | true | CC1CC2(C)CC2C1C | C1=CC2CC2C1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
89,781 | 2.4758 | 1.50675 | 1.08254 | 4.4055 | 69.13 | -0.2788 | 0.0144 | 0.2932 | 1,099.8447 | 0.123352 | -437.858225 | -437.849955 | -437.849011 | -437.891373 | 30.786 | OC1CC2(CO2)C1C#N | N#CC1C(O)CC12CO2 | false | CCC1C(C)CC12CC2 | C1CC2(C1)CO2 | 125.127 | 28.4098 | -0.34022 | 3 | 1 |
20,109 | 4.2297 | 1.72115 | 1.53646 | 2.0569 | 67.52 | -0.2371 | 0.0787 | 0.3158 | 876.0933 | 0.142964 | -363.788807 | -363.781812 | -363.780868 | -363.820216 | 26.666 | C1OC1C12CN1CC2 | C1OC1C12CCN1C2 | false | C1CC1C12CCC1C2 | C1OC1C12CCN1C2 | 111.144 | 28.661 | -0.1567 | 2 | 0 |
55,442 | 2.99939 | 1.31063 | 1.06398 | 2.8274 | 77.97 | -0.2284 | -0.016 | 0.2124 | 1,184.935 | 0.158741 | -423.049132 | -423.040342 | -423.039398 | -423.083314 | 32.475 | CC(=O)C1OCCC=C1 | CC(=O)C1C=CCCO1 | false | CC(C)C1CCCCC1 | C1=CCOCC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
9,498 | 2.86866 | 1.7121 | 1.53331 | 5.9388 | 68.6 | -0.2425 | 0.0306 | 0.2731 | 921.8371 | 0.143181 | -360.031826 | -360.023356 | -360.022412 | -360.064452 | 31.406 | NC1CCC1(N)C#N | N#CC1(N)CCC1N | false | CCC1(C)CCC1C | C1CCC1 | 111.148 | 29.7408 | -0.67142 | 3 | 2 |
109,239 | 2.55305 | 1.37855 | 1.0238 | 1.9247 | 80.49 | -0.2274 | 0.0214 | 0.2488 | 1,215.8597 | 0.171182 | -403.131464 | -403.122639 | -403.121695 | -403.164742 | 33.908 | CC12NC1CC=C2CO | CC12NC1CC=C2CO | true | CCC1CCC2CC12C | C1=CC2NC2C1 | 125.171 | 35.1145 | 0.0393 | 2 | 2 |
37,849 | 2.60419 | 2.52545 | 1.94806 | 1.7357 | 76.03 | -0.2348 | 0.0667 | 0.3015 | 813.6333 | 0.164509 | -385.866284 | -385.860837 | -385.859892 | -385.895658 | 25.171 | C1C2C3CC4C2OC4C13 | C1C2C3CC4C2OC4C13 | true | C1C2C3CC4C1C2CC34 | C1C2C3CC4C2OC4C13 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
112,778 | 2.43956 | 1.27929 | 0.94844 | 3.2628 | 80.53 | -0.2296 | 0.0166 | 0.2462 | 1,302.3608 | 0.170749 | -399.303045 | -399.293322 | -399.292378 | -399.337799 | 34.964 | CNC1CN(C)C1C#N | CNC1CN(C)C1C#N | true | CCC1CC(C)C1CC | C1CNC1 | 125.175 | 34.8787 | -0.58802 | 3 | 1 |
50,092 | 4.49014 | 0.80326 | 0.75385 | 0.9839 | 78.43 | -0.244 | -0.0389 | 0.2051 | 1,512.6374 | 0.158782 | -419.145627 | -419.136705 | -419.135761 | -419.180374 | 32.319 | O=CC1CN1CC1CN1 | O=CC1CN1CC1CN1 | true | CCC1CC1CC1CC1 | C1NC1CN1CC1 | 126.159 | 33.2157 | -1.1587 | 3 | 1 |
59,220 | 2.43372 | 1.46035 | 1.02348 | 2.6623 | 75.52 | -0.242 | -0.0302 | 0.2118 | 1,196.0434 | 0.157007 | -423.004758 | -422.995757 | -422.994813 | -423.038682 | 33.4 | CC(C)C1C2OC2C1=O | CC(C)C1C(=O)C2OC21 | false | CC(C)C1C(C)C2CC21 | O=C1CC2OC12 | 126.155 | 31.996 | 0.6087 | 2 | 0 |
120,754 | 3.22339 | 0.84658 | 0.751 | 2.7402 | 86.54 | -0.2321 | 0.0691 | 0.3012 | 1,633.1012 | 0.206747 | -384.423761 | -384.413987 | -384.413043 | -384.459265 | 36.079 | CCCC1NC1C1CN1 | CCCC1NC1C1CN1 | true | CCCC1CC1C1CC1 | C1NC1C1CN1 | 126.203 | 37.4104 | 0.0987 | 2 | 2 |
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