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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
99,144 | 3.5993 | 0.83628 | 0.7357 | 3.6786 | 81.68 | -0.2299 | 0.0436 | 0.2734 | 1,612.1605 | 0.181576 | -420.412325 | -420.402034 | -420.401089 | -420.448598 | 36.415 | CNC(=O)CN1CC1C | CNC(=O)CN1CC1C | true | CCC(C)CC1CC1C | C1CN1 | 128.175 | 35.1017 | -0.5635 | 2 | 1 |
61,868 | 1.72677 | 1.40643 | 0.92506 | 4.2129 | 77.04 | -0.243 | -0.014 | 0.229 | 1,353.6333 | 0.167488 | -440.337526 | -440.32662 | -440.325676 | -440.375262 | 37.369 | CC(CC=O)NC(C)=O | CC(=O)NC(C)CC=O | false | CCCC(C)CC(C)C | 129.159 | 33.9597 | 0.1 | 2 | 1 | |
46,800 | 2.74154 | 1.69517 | 1.29293 | 2.4151 | 71.07 | -0.2193 | -0.0293 | 0.1899 | 997.7135 | 0.149048 | -439.054399 | -439.047001 | -439.046056 | -439.086399 | 29.111 | O=C1COC2CN(C2)C1 | O=C1COC2CN(C1)C2 | false | CC1CCC2CC(C1)C2 | O=C1COC2CN(C1)C2 | 127.143 | 31.187 | -0.7301 | 3 | 0 |
64,951 | 3.26251 | 1.10916 | 0.95587 | 2.5357 | 85 | -0.2403 | -0.0124 | 0.228 | 1,323.6723 | 0.181914 | -387.093598 | -387.084399 | -387.083455 | -387.128135 | 34.986 | CC1(CC1)C(=O)C1CC1 | CC1(C(=O)C2CC2)CC1 | false | CC(C1CC1)C1(C)CC1 | O=C(C1CC1)C1CC1 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
67,045 | 2.08784 | 2.06176 | 1.61674 | 1.0152 | 74.07 | -0.2249 | 0.0685 | 0.2934 | 955.2795 | 0.159275 | -422.999196 | -422.99125 | -422.990305 | -423.030959 | 31.939 | CC12CC3C(CO1)C23O | CC12CC3C(CO1)C32O | false | CC12CCC3C(C1)C32C | C1OC2CC3C1C23 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
101,048 | 2.22225 | 1.17333 | 1.03439 | 3.9764 | 75.63 | -0.2707 | 0.0166 | 0.2873 | 1,266.1602 | 0.158156 | -419.187163 | -419.177289 | -419.176345 | -419.222039 | 35.667 | CC(CO)C1(CN1)C#N | CC(CO)C1(C#N)CN1 | false | CCC(C)C1(CC)CC1 | C1CN1 | 126.159 | 32.5965 | -0.51962 | 3 | 2 |
125,853 | 3.2843 | 1.58867 | 1.1333 | 3.8735 | 77.13 | -0.2239 | -0.0379 | 0.186 | 1,041.9593 | 0.12634 | -400.748471 | -400.741509 | -400.740564 | -400.779808 | 27.286 | CC1C=CC2=C1C=NO2 | CC1C=Cc2oncc21 | false | CC1CCC2CCCC12 | C1=Cc2oncc2C1 | 121.139 | 33.952 | 1.8049 | 2 | 0 |
48,376 | 2.62974 | 1.26283 | 0.99375 | 4.8027 | 71.74 | -0.2731 | -0.0558 | 0.2172 | 1,152.8019 | 0.086621 | -415.555015 | -415.546377 | -415.545433 | -415.588698 | 30.568 | O=CC1(NC1C#N)C#C | C#CC1(C=O)NC1C#N | false | CCC1CC1(CC)CC | C1CN1 | 120.111 | 30.1647 | -0.94732 | 3 | 1 |
23,960 | 1.9869 | 1.91474 | 0.97508 | 7.359 | 76.39 | -0.2597 | -0.065 | 0.1947 | 1,089.0739 | 0.080395 | -394.599725 | -394.592502 | -394.591558 | -394.631786 | 26.322 | N#CC1=C(C=CN1)C#N | N#Cc1cc[nH]c1C#N | false | CCC1CCCC1CC | c1cc[nH]c1 | 117.111 | 30.2227 | 0.75806 | 2 | 1 |
131,067 | 5.56553 | 1.02452 | 0.87167 | 2.3991 | 65 | -0.2595 | -0.0939 | 0.1656 | 1,199.4677 | 0.077966 | -468.826824 | -468.819733 | -468.818788 | -468.859226 | 24.745 | O=COC1=CN=CN=N1 | O=COc1cncnn1 | false | CCCC1CCCCC1 | c1cnncn1 | 125.087 | 26.519 | -0.5932 | 5 | 0 |
51,089 | 3.79276 | 1.07573 | 1.03253 | 3.3575 | 75.67 | -0.2388 | -0.0194 | 0.2194 | 1,217.0182 | 0.159334 | -423.016059 | -423.008051 | -423.007107 | -423.049535 | 30.543 | O=CCC12CC(C1)CO2 | O=CCC12CC(CO1)C2 | false | CCCC12CCC(C1)C2 | C1OC2CC1C2 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
79,902 | 3.9695 | 1.35354 | 1.17913 | 2.2932 | 74.98 | -0.2432 | 0.0781 | 0.3214 | 1,065.4504 | 0.161735 | -422.973935 | -422.966806 | -422.965862 | -423.005153 | 29.096 | OC1C2C3COCC2C13 | OC1C2C3COCC2C13 | true | CC1C2C3CCCC2C13 | C1OCC2C3CC2C13 | 126.155 | 30.7858 | -0.1305 | 2 | 1 |
103,612 | 2.61988 | 1.18658 | 1.0487 | 1.4326 | 79.13 | -0.2265 | -0.0251 | 0.2014 | 1,288.5604 | 0.179681 | -424.242017 | -424.231745 | -424.230801 | -424.277371 | 37.601 | CCC1(O)CC(C)C1=O | CCC1(O)CC(C)C1=O | true | CCC1(C)CC(C)C1C | O=C1CCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
82,098 | 2.89984 | 1.30153 | 1.04608 | 2.5823 | 74.66 | -0.255 | 0.0737 | 0.3287 | 1,180.4815 | 0.158335 | -422.960276 | -422.951919 | -422.950975 | -422.993637 | 31.468 | CC1C2OC2C1C1CO1 | CC1C2OC2C1C1CO1 | true | CC1C2CC2C1C1CC1 | C1OC1C1CC2OC21 | 126.155 | 31.055 | 0.4185 | 2 | 0 |
82,165 | 2.71628 | 1.64139 | 1.27994 | 2.752 | 77.26 | -0.2303 | 0.0682 | 0.2986 | 1,053.2302 | 0.17248 | -403.118629 | -403.110678 | -403.109734 | -403.150526 | 32.518 | CC12NC1C(O)C1CC21 | CC12NC1C(O)C1CC12 | false | CC1C2CC2C2(C)CC12 | C1C2CC2C2NC12 | 125.171 | 32.9325 | -0.2725 | 2 | 2 |
6,606 | 5.14268 | 1.37205 | 1.33118 | 1.1644 | 68.4 | -0.2456 | 0.0766 | 0.3221 | 982.4476 | 0.153006 | -384.881138 | -384.873294 | -384.872349 | -384.913106 | 30.159 | COC12CC(O)(C1)C2 | COC12CC(O)(C1)C2 | true | CCC12CC(C)(C1)C2 | C1C2CC1C2 | 114.144 | 28.5408 | 0.3002 | 2 | 1 |
88,504 | 2.26798 | 1.45989 | 1.16121 | 1.9286 | 81.99 | -0.2255 | 0.0374 | 0.2629 | 1,148.9092 | 0.157134 | -385.819558 | -385.810447 | -385.809503 | -385.853168 | 35.39 | OC1CC1C1(CC1)C#C | C#CC1(C2CC2O)CC1 | false | CCC1(C2CC2C)CC1 | C1CC1C1CC1 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
120,032 | 2.78296 | 0.95539 | 0.87128 | 2.5147 | 82.27 | -0.2458 | 0.0597 | 0.3055 | 1,488.2493 | 0.204848 | -425.416562 | -425.406439 | -425.405495 | -425.451963 | 38.016 | CCCC1C(O)CC1O | CCCC1C(O)CC1O | true | CCCC1C(C)CC1C | C1CCC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
9,558 | 2.83919 | 1.7182 | 1.50409 | 2.0936 | 71.03 | -0.2435 | 0.0736 | 0.3171 | 981.987 | 0.174514 | -386.117602 | -386.108317 | -386.107373 | -386.151535 | 33.539 | COC1(C)COC1C | COC1(C)COC1C | true | CCC1(C)CCC1C | C1COC1 | 116.16 | 30.828 | 0.8102 | 2 | 0 |
113,728 | 3.49849 | 0.85742 | 0.75766 | 4.3062 | 77.17 | -0.2666 | 0.0093 | 0.2759 | 1,528.3203 | 0.158097 | -419.1884 | -419.178379 | -419.177434 | -419.224501 | 35.435 | CCC1NC1C(O)C#N | CCC1NC1C(O)C#N | true | CCC(C)C1CC1CC | C1CN1 | 126.159 | 32.6225 | -0.37872 | 3 | 2 |
63,702 | 2.58526 | 1.49784 | 1.20358 | 1.4957 | 78.2 | -0.2376 | 0.071 | 0.3086 | 1,129.1772 | 0.180334 | -424.202102 | -424.192867 | -424.191923 | -424.235877 | 35.934 | CC1(O)CC2(C)OCC12 | CC1(O)CC2(C)OCC12 | true | CC1(C)CC2(C)CCC12 | C1CC2OCC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
125,731 | 3.04544 | 1.46324 | 1.00051 | 3.4849 | 71.79 | -0.2588 | -0.0948 | 0.1641 | 1,138.3206 | 0.110764 | -453.96121 | -453.952853 | -453.951909 | -453.994344 | 30.202 | CC1=NOC(=O)C(C)=N1 | Cc1noc(=O)c(C)n1 | false | CC1CCC(C)C(C)C1 | O=c1cncno1 | 126.115 | 30.042 | 0.04664 | 4 | 0 |
54,630 | 3.7927 | 1.12072 | 0.93889 | 3.2491 | 83.9 | -0.2352 | -0.045 | 0.1902 | 1,272.7975 | 0.159322 | -385.915655 | -385.907313 | -385.906369 | -385.948959 | 31.81 | CC(=O)C1=CC2CC2C1 | CC(=O)C1=CC2CC2C1 | true | CC(C)C1CC2CC2C1 | C1=CC2CC2C1 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
101,598 | 2.30745 | 1.25353 | 1.01774 | 0.8591 | 73.57 | -0.2535 | 0.0492 | 0.3027 | 1,273.0814 | 0.168988 | -477.424477 | -477.414069 | -477.413125 | -477.460498 | 36.921 | COC(=N)OC(C)CO | COC(=N)OC(C)CO | true | CCC(C)CC(C)CC | 133.147 | 32.3685 | -0.03503 | 4 | 2 | |
36,563 | 2.66397 | 0.91179 | 0.71163 | 3.9969 | 78.3 | -0.2657 | -0.0059 | 0.2598 | 1,502.1232 | 0.109743 | -379.585972 | -379.576321 | -379.575377 | -379.621248 | 34.029 | C#CC(NCC#N)C#C | C#CC(C#C)NCC#N | false | CCCCC(CC)CC | 118.139 | 35.0697 | -0.26542 | 2 | 1 | |
113,148 | 3.34017 | 0.7469 | 0.67734 | 1.5826 | 94.37 | -0.2237 | 0.0465 | 0.2703 | 1,799.3734 | 0.19156 | -367.178097 | -367.166866 | -367.165922 | -367.216274 | 39.328 | CCC1NC1(C)C#CC | CC#CC1(C)NC1CC | false | CCCC1(C)CC1CC | C1CN1 | 123.199 | 39.0697 | 1.1502 | 1 | 1 |
26,816 | 3.77573 | 1.14449 | 0.87827 | 5.035 | 68.9 | -0.2099 | -0.0352 | 0.1747 | 1,182.968 | 0.078264 | -468.848678 | -468.840716 | -468.839772 | -468.881125 | 28.899 | OC1=C(O)N=C(N1)C#N | N#Cc1nc(O)c(O)[nH]1 | false | CCC1CC(C)C(C)C1 | c1c[nH]cn1 | 125.087 | 26.6323 | -0.30742 | 4 | 3 |
45,106 | 2.81612 | 1.809 | 1.27814 | 3.5041 | 72.32 | -0.2264 | 0.0204 | 0.2468 | 975.8555 | 0.138753 | -417.99604 | -417.989017 | -417.988073 | -418.027463 | 28.323 | O=C1NC2CC2N2CC12 | O=C1NC2CC2N2CC12 | true | CC1CC2CC2C2CC12 | O=C1NC2CC2N2CC12 | 124.143 | 30.8297 | -1.0587 | 2 | 1 |
114,159 | 4.86416 | 0.93338 | 0.87993 | 2.1199 | 80.27 | -0.2415 | 0.0115 | 0.253 | 1,330.9835 | 0.146517 | -401.859908 | -401.851147 | -401.850203 | -401.89334 | 33.363 | OCC1CC2(CN12)C#C | C#CC12CC(CO)N1C2 | false | CCC1CC2(CC)CC12 | C1CN2CC12 | 123.155 | 33.7608 | -0.5614 | 2 | 1 |
44,927 | 3.04614 | 1.47402 | 1.44326 | 0.9519 | 63.96 | -0.2463 | -0.0449 | 0.2014 | 944.0619 | 0.113287 | -457.80237 | -457.795537 | -457.794592 | -457.833832 | 26.755 | O=C1CC2OC1CC2=O | O=C1CC2OC1CC2=O | true | CC1CC2CC1CC2C | O=C1CC2OC1CC2=O | 126.111 | 27.909 | -0.3142 | 3 | 0 |
9,069 | 6.33125 | 0.84513 | 0.78805 | 3.4051 | 63.19 | -0.2909 | -0.0553 | 0.2357 | 1,351.7439 | 0.117005 | -399.823287 | -399.814727 | -399.813783 | -399.857201 | 29.447 | OC(CCC#N)C=O | N#CCCC(O)C=O | false | CCCCC(C)CC | 113.116 | 26.9178 | -0.15002 | 3 | 1 | |
85,124 | 1.87788 | 1.65466 | 1.36768 | 2.2525 | 66.97 | -0.2625 | -0.0485 | 0.214 | 1,050.9897 | 0.121279 | -475.026163 | -475.016919 | -475.015975 | -475.060336 | 32.819 | CC1OC(=N)C1(O)C=O | CC1OC(=N)C1(O)C=O | true | CCC1(C)C(C)CC1C | N=C1CCO1 | 129.115 | 29.2875 | -0.68763 | 4 | 2 |
15,138 | 8.05268 | 0.68854 | 0.66816 | 2.667 | 74.03 | -0.2395 | -0.0202 | 0.2193 | 1,651.0143 | 0.163808 | -365.038675 | -365.029694 | -365.028749 | -365.073731 | 31.093 | O=CCCCN1CC1 | O=CCCCN1CC1 | true | CCCCCC1CC1 | C1CN1 | 113.16 | 31.738 | 0.2811 | 2 | 0 |
130,823 | 4.54695 | 1.05713 | 0.85772 | 2.4621 | 60.36 | -0.2656 | -0.1182 | 0.1475 | 1,191.0854 | 0.06348 | -488.662447 | -488.654797 | -488.653853 | -488.695751 | 25.825 | O=CC(=O)C1=CON=N1 | O=CC(=O)c1conn1 | false | CCC(C)C1CCCC1 | c1conn1 | 126.071 | 24.6925 | -0.5488 | 5 | 0 |
89,499 | 3.03401 | 1.40773 | 1.16937 | 2.2138 | 77.32 | -0.2273 | 0.0123 | 0.2396 | 1,115.5359 | 0.160175 | -419.184769 | -419.176528 | -419.175584 | -419.217146 | 32.52 | CC1CC2(O)CNC2=N1 | CC1CC2(O)CNC2=N1 | true | CC1CC2CCC2(C)C1 | C1CC2CNC2=N1 | 126.159 | 34.4665 | -0.4886 | 3 | 2 |
102,827 | 2.5897 | 1.04171 | 0.8107 | 2.5013 | 75.72 | -0.2422 | -0.0432 | 0.1991 | 1,421.4214 | 0.169703 | -440.258683 | -440.249055 | -440.248111 | -440.293971 | 34.654 | OCC(CC=O)C1CN1 | O=CCC(CO)C1CN1 | false | CCCC(CC)C1CC1 | C1CN1 | 129.159 | 33.0475 | -0.8443 | 3 | 2 |
73,754 | 2.51903 | 1.55035 | 1.03489 | 2.1107 | 84.25 | -0.2237 | -0.0265 | 0.1972 | 1,146.8307 | 0.134468 | -384.658964 | -384.650637 | -384.649693 | -384.691671 | 31.854 | CC1=C(C#C)C2OC2C1 | C#CC1=C(C)CC2OC12 | false | CCC1C(C)CC2CC21 | C1=CC2OC2C1 | 120.151 | 34.811 | 1.1072 | 1 | 0 |
34,963 | 3.12417 | 1.6033 | 1.52735 | 3.9678 | 74.7 | -0.2293 | 0.0065 | 0.2358 | 929.2035 | 0.138795 | -380.818137 | -380.811417 | -380.810473 | -380.849215 | 26.967 | N#CC1C2CC3CN1C23 | N#CC1C2CC3CN1C32 | false | CCC1C2CC3CC1C32 | C1C2CN3CC1C23 | 120.155 | 31.492 | 0.21248 | 2 | 0 |
23,087 | 3.19686 | 1.30547 | 1.17107 | 3.0891 | 69.49 | -0.2233 | 0.0185 | 0.2418 | 1,062.1568 | 0.112347 | -453.803915 | -453.796379 | -453.795435 | -453.835791 | 29.576 | ON=C1C2C3NC1C23O | ON=C1C2NC3C1C23O | false | CCC1C2CC3C1C23C | N=C1C2NC3C1C23 | 126.115 | 28.373 | -1.4685 | 4 | 3 |
89,790 | 2.68682 | 1.40594 | 1.10133 | 3.1188 | 76.06 | -0.2507 | -0.0371 | 0.2137 | 1,142.255 | 0.158368 | -423.007215 | -422.998674 | -422.99773 | -423.040408 | 32.724 | OC1CC2(CC2)C1C=O | O=CC1C(O)CC12CC2 | false | CCC1C(C)CC12CC2 | C1CC2(C1)CC2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
113,613 | 3.57811 | 0.66641 | 0.59374 | 4.3301 | 87.63 | -0.2622 | -0.0612 | 0.2011 | 1,854.6412 | 0.145745 | -401.902614 | -401.892745 | -401.891801 | -401.939028 | 33.926 | CCC1NC1C#CC=O | CCC1NC1C#CC=O | true | CCCCC1CC1CC | C1CN1 | 123.155 | 34.8427 | -0.0609 | 2 | 1 |
111,051 | 2.91972 | 1.12619 | 0.9618 | 0.8244 | 87.07 | -0.247 | 0.0939 | 0.3409 | 1,367.5276 | 0.205188 | -388.240194 | -388.230683 | -388.229739 | -388.274831 | 35.773 | CCC12CC(C1)C2OC | CCC12CC(C1)C2OC | true | CCC1C2CC1(CC)C2 | C1C2CC1C2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
84,419 | 3.29216 | 1.27826 | 0.96503 | 0.9873 | 71.42 | -0.2435 | -0.0383 | 0.2052 | 1,151.086 | 0.112778 | -453.972259 | -453.964106 | -453.963162 | -454.005592 | 29.746 | OC1C=CN(C=O)C1=N | N=C1C(O)C=CN1C=O | false | CCC1CCC(C)C1C | N=C1CC=CN1 | 126.115 | 30.7765 | -0.68973 | 3 | 2 |
3,834 | 5.95899 | 2.91759 | 1.95862 | 1.441 | 52.35 | -0.2708 | -0.0679 | 0.2028 | 584.587 | 0.068464 | -355.468067 | -355.462839 | -355.461895 | -355.49728 | 18.82 | N=C1C=NOC=N1 | N=c1cnocn1 | false | CC1CCCCC1 | N=c1cnocn1 | 97.077 | 20.1527 | -0.45093 | 4 | 1 |
126,733 | 4.51141 | 1.03478 | 0.90812 | 5.8784 | 80.99 | -0.222 | -0.0367 | 0.1853 | 1,287.5236 | 0.137436 | -418.038879 | -418.030777 | -418.029832 | -418.072285 | 29.993 | CCN1C=CC(=O)C=N1 | CCn1ccc(=O)cn1 | false | CCC1CCC(C)CC1 | O=c1cc[nH]nc1 | 124.143 | 34.171 | 0.2632 | 3 | 0 |
84,728 | 2.58778 | 1.73006 | 1.15515 | 1.6513 | 77.11 | -0.2281 | -0.0456 | 0.1825 | 1,046.972 | 0.137384 | -421.806614 | -421.799031 | -421.798087 | -421.838996 | 29.58 | OC1C=CC=CC2OC12 | OC1C=CC=CC2OC12 | true | CC1CCCCC2CC12 | C1=CCC2OC2C=C1 | 124.139 | 32.9478 | 0.2407 | 2 | 1 |
112,860 | 1.84907 | 1.56484 | 0.95465 | 2.7465 | 81.59 | -0.2311 | 0.0158 | 0.247 | 1,302.4306 | 0.181268 | -424.240604 | -424.230881 | -424.229937 | -424.275373 | 35.954 | CC1OC(CO)C(C)=C1 | CC1=CC(C)OC1CO | false | CCC1CC(C)CC1C | C1=CCOC1 | 128.171 | 35.1778 | 0.7123 | 2 | 1 |
25,381 | 3.81372 | 1.30068 | 0.98201 | 6.8928 | 78.71 | -0.2365 | -0.0507 | 0.1858 | 1,134.4761 | 0.114494 | -416.818351 | -416.811125 | -416.810181 | -416.850446 | 26.44 | O=CC1=NC=C2CCN12 | O=Cc1ncc2n1CC2 | false | CCC1CCC2CCC12 | c1ncn2c1CC2 | 122.127 | 31.3185 | 0.2517 | 3 | 0 |
46,778 | 2.86868 | 1.70252 | 1.3457 | 2.9963 | 72.11 | -0.2505 | 0.0135 | 0.2641 | 983.1469 | 0.149974 | -439.078045 | -439.070783 | -439.069838 | -439.109884 | 28.681 | N=C1CC2CC(CO1)O2 | N=C1CC2CC(CO1)O2 | true | CC1CCC2CC(C1)C2 | N=C1CC2CC(CO1)O2 | 127.143 | 31.5737 | 0.54147 | 3 | 1 |
49,813 | 3.42444 | 1.26162 | 0.95267 | 3.7528 | 79.87 | -0.2328 | -0.0274 | 0.2054 | 1,195.9539 | 0.138199 | -418.040261 | -418.032442 | -418.031498 | -418.073143 | 29.248 | O=CN1C=CCCN=C1 | O=CN1C=CCCN=C1 | true | CCC1CCCCCC1 | C1=CNC=NCC1 | 124.143 | 35.019 | 0.3905 | 2 | 0 |
20,621 | 3.43827 | 1.98359 | 1.26779 | 3.3156 | 70.44 | -0.2435 | -0.0425 | 0.201 | 897.2933 | 0.094632 | -361.431673 | -361.424366 | -361.423422 | -361.46347 | 26.31 | CC1=C(ON=C1)C#C | C#Cc1oncc1C | false | CCC1CCCC1C | c1cnoc1 | 107.112 | 29.175 | 0.96432 | 2 | 0 |
68,657 | 4.06199 | 1.06692 | 0.98175 | 4.0449 | 73.48 | -0.2493 | 0.0242 | 0.2736 | 1,217.5317 | 0.147351 | -439.060866 | -439.052369 | -439.051424 | -439.094524 | 32.241 | OC12CC(C1)(C2)NC=O | O=CNC12CC(O)(C1)C2 | false | CCCC12CC(C)(C1)C2 | C1C2CC1C2 | 127.143 | 30.7315 | -0.6002 | 2 | 2 |
102,006 | 2.44766 | 1.37678 | 0.94786 | 1.9976 | 74.9 | -0.2668 | -0.0612 | 0.2057 | 1,220.9052 | 0.121528 | -437.895533 | -437.885958 | -437.885014 | -437.930521 | 33.443 | CCN(C=O)C(=O)C#C | C#CC(=O)N(C=O)CC | false | CCC(C)C(CC)CC | 125.127 | 32.284 | -0.3755 | 2 | 0 | |
73,137 | 2.3947 | 1.81152 | 1.59953 | 0.8651 | 73.36 | -0.2483 | 0.0728 | 0.3212 | 953.5636 | 0.160217 | -423.007957 | -423.00043 | -422.999486 | -423.039456 | 30.668 | OC12CCC1CC1OC21 | OC12CCC1CC1OC12 | false | CC12CCC1CC1CC12 | C1CC2C1CC1OC12 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
124,709 | 4.0168 | 0.98997 | 0.95805 | 4.8613 | 66.06 | -0.2981 | -0.0429 | 0.2552 | 1,246.9723 | 0.123763 | -467.329347 | -467.320642 | -467.319697 | -467.363922 | 30.034 | CC(CO)N1N=NN=N1 | CC(CO)n1nnnn1 | false | CCC(C)C1CCCC1 | n1nn[nH]n1 | 129.123 | 27.4088 | -1.3786 | 6 | 1 |
77,929 | 2.24489 | 1.45747 | 1.42183 | 2.3702 | 76.29 | -0.2136 | 0.0666 | 0.2802 | 1,082.1351 | 0.16885 | -440.205005 | -440.195638 | -440.194694 | -440.238405 | 35.825 | CN1C2C(O)C1(C)C2O | CN1C2C(O)C1(C)C2O | true | CC1C2C(C)C1(C)C2C | C1C2CC1N2 | 129.159 | 31.9696 | -1.2055 | 3 | 2 |
19,995 | 3.74954 | 1.39769 | 1.13593 | 4.7096 | 70.23 | -0.2697 | 0.0167 | 0.2864 | 1,049.0618 | 0.13129 | -342.75383 | -342.746245 | -342.745301 | -342.786361 | 27.847 | N#CC1NC1C1CC1 | N#CC1NC1C1CC1 | true | CCC1CC1C1CC1 | C1CC1C1CN1 | 108.144 | 29.0487 | 0.26038 | 2 | 1 |
119,554 | 3.03897 | 1.05187 | 0.86436 | 2.7055 | 76.52 | -0.2418 | -0.01 | 0.2317 | 1,354.7726 | 0.158347 | -423.014972 | -423.00593 | -423.004985 | -423.049419 | 33.297 | OCCC12CC1CC2=O | O=C1CC2CC12CCO | false | CCCC12CC1CC2C | O=C1CC2CC12 | 126.155 | 31.8668 | 0.3479 | 2 | 1 |
55,254 | 2.80311 | 1.72045 | 1.41176 | 2.7158 | 66.96 | -0.245 | 0.0194 | 0.2644 | 950.2952 | 0.139172 | -455.188692 | -455.181452 | -455.180508 | -455.219969 | 29.365 | [O-]C(=O)C1CNC(=[NH2+])C1 | [NH2+]=C1CC(C(=O)[O-])CN1 | false | CC1CCC(C(C)C)C1 | [NH2+]=C1CCCN1 | 128.131 | 28.0491 | -3.4966 | 2 | 2 |
77,499 | 1.81761 | 1.67382 | 1.22231 | 0.1274 | 94 | -0.2755 | 0.0879 | 0.3634 | 1,241.3753 | 0.2272 | -352.328345 | -352.317958 | -352.317014 | -352.362595 | 40.042 | CC1C2(C)CC1(C)C2C | CC1C2(C)CC1(C)C2C | true | CC1C2(C)CC1(C)C2C | C1C2CC1C2 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
86,113 | 2.43159 | 1.68039 | 1.11901 | 1.8362 | 80.72 | -0.2265 | 0.0264 | 0.253 | 1,143.3502 | 0.171234 | -403.166696 | -403.158108 | -403.157164 | -403.199723 | 33.033 | CC1OC(C)=NC2CC12 | CC1=NC2CC2C(C)O1 | false | CC1CC(C)C2CC2C1 | C1=NC2CC2CO1 | 125.171 | 35.551 | 1.212 | 2 | 0 |
84,561 | 2.93702 | 1.72649 | 1.44003 | 0.8876 | 75.28 | -0.2286 | -0.0091 | 0.2196 | 948.4313 | 0.150534 | -401.905765 | -401.898776 | -401.897832 | -401.936866 | 28.738 | OC1C=CC2C3C1CN23 | OC1C=CC2C3C1CN23 | true | CC1CCC2C3CC1C23 | C1=CC2C3C(C1)CN23 | 123.155 | 32.9188 | -0.4003 | 2 | 1 |
39,393 | 2.3447 | 2.11143 | 1.42614 | 1.2242 | 82.06 | -0.2409 | 0.0815 | 0.3224 | 983.4203 | 0.185752 | -387.04342 | -387.036239 | -387.035295 | -387.074495 | 30.39 | C1C2COCC3CC12C3 | C1OCC2CC23CC1C3 | false | C1CC2CC3(C2)CC3C1 | C1OCC2CC23CC1C3 | 124.183 | 34.083 | 1.4329 | 1 | 0 |
131,347 | 4.39245 | 1.124 | 0.96158 | 3.3484 | 67.89 | -0.2288 | 0.0145 | 0.2433 | 1,181.4969 | 0.115013 | -450.122771 | -450.115219 | -450.114275 | -450.156212 | 27.998 | OC1=NNC(=N1)N1CC1 | Oc1n[nH]c(N2CC2)n1 | false | CC1CCC(C2CC2)C1 | c1n[nH]c(N2CC2)n1 | 126.119 | 30.2605 | -0.6697 | 4 | 2 |
97,511 | 4.10744 | 0.65544 | 0.59345 | 2.9759 | 83.04 | -0.2559 | -0.0484 | 0.2075 | 1,854.4725 | 0.133716 | -421.790409 | -421.780626 | -421.779682 | -421.826921 | 33.547 | OCC#CC(=O)C1CC1 | O=C(C#CCO)C1CC1 | false | CCCCC(C)C1CC1 | C1CC1 | 124.139 | 32.5928 | -0.0388 | 2 | 1 |
75,872 | 2.28106 | 1.844 | 1.0281 | 6.7339 | 79.79 | -0.2025 | -0.0028 | 0.1997 | 1,114.6701 | 0.137711 | -418.074966 | -418.066455 | -418.065511 | -418.107767 | 32.423 | C[C-]1C(=[NH2+])NC=CC1=O | C[c-]1c(=O)cc[nH]c1=[NH2+] | false | CC1CCCC(C)C1C | [NH2+]=c1[c-]c(=O)cc[nH]1 | 124.143 | 32.4531 | -1.93798 | 1 | 2 |
18,606 | 3.15113 | 2.08238 | 1.74773 | 3.6174 | 70.38 | -0.2362 | -0.0512 | 0.185 | 817.7499 | 0.131502 | -346.625072 | -346.618215 | -346.61727 | -346.655918 | 26.636 | CC1C2C=CC(=O)C12 | CC1C2C=CC(=O)C12 | true | CC1CCC2C(C)C12 | O=C1C=CC2CC12 | 108.14 | 30.291 | 1.0074 | 1 | 0 |
41,088 | 3.39829 | 1.90018 | 1.63072 | 0.6904 | 74.21 | -0.2144 | 0.056 | 0.2703 | 871.6475 | 0.150585 | -401.817109 | -401.811109 | -401.810165 | -401.847011 | 26.374 | C1OC23C4CC2N(C4)C13 | C1OC23C4CC2N(C4)C13 | true | C1C2C3CCC34C1CC24 | C1OC23C4CC2N(C4)C13 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
22,859 | 2.29391 | 1.74934 | 0.9991 | 3.4281 | 70.55 | -0.2314 | -0.086 | 0.1454 | 1,094.0943 | 0.10115 | -469.991671 | -469.983568 | -469.982624 | -470.024306 | 30.193 | NC1=NCC(=O)C1=NO | NC1=NCC(=O)C1=NO | true | CCC1C(C)CCC1C | N=C1C=NCC1=O | 127.103 | 30.7179 | -1.2435 | 5 | 2 |
14,977 | 4.19265 | 1.41421 | 1.13116 | 0.9274 | 76.83 | -0.2395 | 0.0288 | 0.2683 | 1,094.9181 | 0.178173 | -349.014669 | -349.006588 | -349.005644 | -349.047191 | 30.471 | COC1CCC=CC1 | COC1CC=CCC1 | false | CCC1CCCCC1 | C1=CCCCC1 | 112.172 | 33.788 | 1.7415 | 1 | 0 |
48,243 | 2.18008 | 1.37576 | 1.00026 | 1.5111 | 69.17 | -0.2543 | -0.0542 | 0.2001 | 1,200.1981 | 0.133084 | -458.949459 | -458.940188 | -458.939244 | -458.985931 | 31.297 | O=CC(C=O)C1CCO1 | O=CC(C=O)C1CCO1 | true | CCC(CC)C1CCC1 | C1COC1 | 128.127 | 29.975 | -0.2107 | 3 | 0 |
117,106 | 3.72365 | 0.84715 | 0.73336 | 1.2169 | 82.93 | -0.262 | 0.0295 | 0.2915 | 1,591.2605 | 0.168062 | -403.131537 | -403.120943 | -403.119999 | -403.167753 | 37.799 | CCOC(=N)C(C)C#C | C#CC(C)C(=N)OCC | false | CCCC(C)C(C)CC | 125.171 | 37.3497 | 1.26947 | 2 | 1 | |
39,775 | 3.02569 | 1.89387 | 1.53017 | 2.2132 | 70.82 | -0.2361 | 0.0612 | 0.2973 | 893.1932 | 0.138272 | -417.896465 | -417.890014 | -417.88907 | -417.926962 | 27.103 | C1NC11C2NC1C1OC21 | C1NC12C1NC2C2OC21 | false | C1C2C1C1CC2C12CC2 | C1NC12C1NC2C2OC21 | 124.143 | 30.1064 | -1.5502 | 3 | 2 |
65,973 | 2.41358 | 1.46905 | 1.29241 | 1.3189 | 72.84 | -0.2486 | -0.0432 | 0.2053 | 1,068.1584 | 0.146673 | -439.055038 | -439.046571 | -439.045626 | -439.088081 | 32.35 | OC1(CCC11CN1)C=O | O=CC1(O)CCC12CN2 | false | CCC1(C)CCC12CC2 | C1CC2(C1)CN2 | 127.143 | 30.9815 | -0.9478 | 3 | 2 |
89,095 | 4.24526 | 0.65782 | 0.61228 | 4.5731 | 81.58 | -0.2365 | 0.019 | 0.2555 | 1,809.4354 | 0.170408 | -399.289509 | -399.279635 | -399.27869 | -399.325454 | 34.958 | CN1CC1CNCC#N | CN1CC1CNCC#N | true | CCCCCC1CC1C | C1CN1 | 125.175 | 34.9007 | -0.58642 | 3 | 1 |
30,110 | 3.82938 | 1.07589 | 1.03403 | 4.4493 | 75.57 | -0.2201 | 0.0193 | 0.2394 | 1,206.6414 | 0.137336 | -418.025865 | -418.017878 | -418.016934 | -418.059039 | 29.671 | CC1OC1C1=CN=CN1 | CC1OC1c1cnc[nH]1 | false | CC1CC1C1CCCC1 | c1ncc(C2CO2)[nH]1 | 124.143 | 31.8757 | 0.8695 | 2 | 1 |
29,767 | 3.16485 | 1.24016 | 0.89606 | 5.6659 | 77.27 | -0.2163 | -0.0079 | 0.2084 | 1,228.7749 | 0.113414 | -416.859005 | -416.850452 | -416.849508 | -416.892777 | 30.729 | CN1C=C(O)C(=C1)C#N | Cn1cc(O)c(C#N)c1 | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 122.127 | 31.7928 | 0.60238 | 3 | 1 |
62,571 | 2.40819 | 1.47512 | 1.17503 | 2.8011 | 77.48 | -0.2349 | -0.0071 | 0.2278 | 1,124.0282 | 0.156503 | -423.023119 | -423.013939 | -423.012995 | -423.056325 | 35.371 | CC1(O)C2C(=O)CC12C | CC1(O)C2C(=O)CC21C | false | CC1CC2(C)C1C2(C)C | O=C1CC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
33,846 | 3.96094 | 1.26392 | 1.13221 | 0.9135 | 85.53 | -0.229 | 0.0467 | 0.2757 | 1,123.6174 | 0.160141 | -348.703844 | -348.69615 | -348.695206 | -348.735583 | 31.712 | C#CC12CC1C1CC1C2 | C#CC12CC3CC3C1C2 | false | CCC12CC3CC3C1C2 | C1C2CC2C2CC12 | 118.179 | 35.587 | 1.6657 | 0 | 0 |
48,090 | 3.6345 | 1.14549 | 1.00509 | 1.8722 | 74.69 | -0.24 | -0.0905 | 0.1494 | 1,193.5199 | 0.135214 | -421.812912 | -421.804788 | -421.803844 | -421.846382 | 29.958 | O=CC(=O)C1C2CCC12 | O=CC(=O)C1C2CCC21 | false | CCC(C)C1C2CCC21 | C1CC2CC12 | 124.139 | 30.775 | 0.4104 | 2 | 0 |
120,436 | 4.93141 | 0.73604 | 0.67965 | 4.4017 | 79.08 | -0.2364 | -0.045 | 0.1913 | 1,623.1328 | 0.159011 | -423.056473 | -423.047366 | -423.046422 | -423.091506 | 32.944 | OCCC1CC(=O)C=C1 | O=C1C=CC(CCO)C1 | false | CCCC1CCC(C)C1 | O=C1C=CCC1 | 126.155 | 33.9568 | 0.514 | 2 | 1 |
25,009 | 5.09882 | 1.39148 | 1.10075 | 4.5577 | 63.83 | -0.2314 | -0.0319 | 0.1995 | 995.205 | 0.092156 | -452.809004 | -452.802683 | -452.801739 | -452.839964 | 24.041 | O=C1CN2C=CN=C2O1 | O=C1Cn2ccnc2O1 | false | CC1CC2CCCC2C1 | O=C1Cn2ccnc2O1 | 124.099 | 27.862 | -0.1979 | 4 | 0 |
67,635 | 2.42522 | 1.92126 | 1.60637 | 2.4683 | 70.71 | -0.2202 | 0.0706 | 0.2908 | 912.3139 | 0.136006 | -421.765331 | -421.758065 | -421.75712 | -421.796417 | 30.018 | OC12C3C4CC1C2(O)C34 | OC12C3C4CC1C2(O)C43 | false | CC12C3C4CC1C2(C)C43 | C1C2C3C2C2C1C32 | 124.139 | 28.4766 | -0.6421 | 2 | 2 |
31,342 | 3.29452 | 1.22994 | 0.95805 | 2.19 | 81.75 | -0.1971 | 0.0518 | 0.2489 | 1,233.453 | 0.149013 | -401.940802 | -401.932406 | -401.931462 | -401.975409 | 30.604 | OCC1=C2CCN2C=C1 | OCc1ccn2c1CC2 | false | CCC1CCC2CCC12 | c1cc2n(c1)CC2 | 123.155 | 34.0588 | 0.5365 | 2 | 1 |
56,132 | 4.87978 | 0.71288 | 0.62441 | 6.1775 | 65.42 | -0.2457 | -0.0682 | 0.1775 | 1,650.4514 | 0.110161 | -491.143971 | -491.134125 | -491.133181 | -491.180717 | 33.011 | NC(=O)CNC(=O)C=O | NC(=O)CNC(=O)C=O | true | CCC(C)CCC(C)C | 130.103 | 28.2681 | -2.2132 | 3 | 2 | |
33,232 | 5.9263 | 0.68065 | 0.61889 | 1.3301 | 86.87 | -0.1696 | 0.058 | 0.2276 | 1,828.0646 | 0.183832 | -383.300429 | -383.290892 | -383.289948 | -383.335418 | 35.413 | CCCNC1=CNC=C1 | CCCNc1cc[nH]c1 | false | CCCCC1CCCC1 | c1cc[nH]c1 | 124.187 | 39.5734 | 1.8366 | 1 | 2 |
102,895 | 3.05157 | 0.79008 | 0.64997 | 3.0958 | 79.67 | -0.2688 | 0.0121 | 0.2809 | 1,675.2776 | 0.14454 | -401.916494 | -401.906172 | -401.905227 | -401.952661 | 35.829 | COC(CCC#C)C#N | C#CCCC(C#N)OC | false | CCCCC(CC)CC | 123.155 | 34.477 | 0.93838 | 2 | 0 | |
53,274 | 2.66844 | 1.01777 | 0.84042 | 3.0637 | 83.06 | -0.2394 | 0.0105 | 0.2499 | 1,445.264 | 0.144412 | -401.927137 | -401.916803 | -401.915859 | -401.964455 | 34.976 | CC#CC1CN1C(C)=O | CC#CC1CN1C(C)=O | true | CCCC1CC1C(C)C | C1CN1 | 123.155 | 34.625 | 0.2404 | 1 | 0 |
31,871 | 4.6837 | 0.94811 | 0.80843 | 1.3378 | 79.57 | -0.2174 | -0.0034 | 0.214 | 1,365.3047 | 0.137344 | -421.889956 | -421.881805 | -421.88086 | -421.923048 | 31.177 | OCC1=CC=C(O)C=C1 | OCc1ccc(O)cc1 | false | CCC1CCC(C)CC1 | c1ccccc1 | 124.139 | 34.0296 | 0.8845 | 2 | 2 |
102,237 | 1.89172 | 1.31078 | 0.88962 | 4.9819 | 70.03 | -0.2611 | -0.0037 | 0.2573 | 1,335.9847 | 0.133952 | -455.182529 | -455.172297 | -455.171353 | -455.219323 | 34.612 | CC(=O)OC(CN)C#N | CC(=O)OC(C#N)CN | false | CCC(CC)CC(C)C | 128.131 | 30.2214 | -0.59962 | 4 | 1 | |
73,131 | 2.46646 | 1.77756 | 1.57751 | 2.6715 | 77.25 | -0.2264 | 0.0721 | 0.2985 | 979.1488 | 0.172869 | -403.119961 | -403.112406 | -403.111462 | -403.151483 | 30.829 | CC12OCC1CC1NC21 | CC12OCC1CC1NC12 | false | CC12CCC1CC1CC12 | C1OC2C1CC1NC12 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
36,101 | 3.71711 | 1.1541 | 1.04916 | 2.9962 | 77.6 | -0.2031 | 0.0423 | 0.2454 | 1,170.2399 | 0.134715 | -380.717046 | -380.709067 | -380.708122 | -380.749883 | 31.277 | C#CCC12NC1C1NC21 | C#CCC12NC1C1NC12 | false | CCCC12CC1C1CC12 | N1C2C1C1NC21 | 120.155 | 33.8164 | -0.9257 | 2 | 2 |
65,366 | 3.32337 | 0.99893 | 0.97701 | 4.9444 | 79.06 | -0.2378 | 0.0267 | 0.2645 | 1,290.729 | 0.147525 | -398.082967 | -398.074025 | -398.07308 | -398.116835 | 33.209 | NC1(CC1N1CC1)C#N | N#CC1(N)CC1N1CC1 | false | CCC1(C)CC1C1CC1 | C1CC1N1CC1 | 123.159 | 32.5094 | -0.70462 | 3 | 1 |
133,468 | 3.59719 | 1.2281 | 1.09008 | 2.8221 | 49.57 | -0.291 | -0.0442 | 0.2468 | 1,023.5001 | 0.062941 | -583.038045 | -583.031051 | -583.030107 | -583.070791 | 24.788 | FC(F)(F)C1=CC=NO1 | FC(F)(F)c1ccno1 | false | CC(C)(C)C1CCCC1 | c1cnoc1 | 137.06 | 21.505 | 1.6934 | 2 | 0 |
12,367 | 3.10919 | 2.10833 | 1.56423 | 1.4048 | 64.47 | -0.2485 | 0.0147 | 0.2632 | 855.671 | 0.142955 | -401.010975 | -401.003156 | -401.002211 | -401.043242 | 28.895 | CC1N=COCC1O | CC1N=COCC1O | true | CC1CCCCC1C | C1=NCCCO1 | 115.132 | 29.9128 | -0.2057 | 3 | 1 |
84,126 | 2.23046 | 1.48582 | 1.16058 | 1.4135 | 82.96 | -0.2369 | 0.0343 | 0.2711 | 1,213.2053 | 0.192465 | -404.396463 | -404.386508 | -404.385563 | -404.43103 | 37.565 | CC1N=C(C)OC1(C)C | CC1=NC(C)C(C)(C)O1 | false | CC1CC(C)C(C)(C)C1 | C1=NCCO1 | 127.187 | 37.735 | 1.6021 | 2 | 0 |
11,703 | 5.73541 | 1.37796 | 1.25686 | 1.7027 | 76.4 | -0.2309 | 0.0226 | 0.2536 | 998.5569 | 0.141179 | -326.650494 | -326.642721 | -326.641776 | -326.682121 | 30.031 | CC1CC2(CN12)C#C | C#CC12CC(C)N1C2 | false | CCC12CC(C)C1C2 | C1CN2CC12 | 107.156 | 32.349 | 0.4662 | 1 | 0 |
16,678 | 2.93139 | 2.26294 | 1.8258 | 3.06 | 63.6 | -0.2311 | -0.0194 | 0.2118 | 794.1263 | 0.13096 | -383.73368 | -383.7269 | -383.725956 | -383.764516 | 26.332 | CC1C2CC(=O)C1O2 | CC1C2CC(=O)C1O2 | true | CC1CC2CC1C2C | O=C1CC2CC1O2 | 112.128 | 27.449 | 0.3627 | 2 | 0 |
105,649 | 2.03717 | 1.42226 | 1.27637 | 2.3303 | 78.09 | -0.2497 | 0.0313 | 0.281 | 1,146.2225 | 0.156517 | -422.967025 | -422.957405 | -422.95646 | -423.001138 | 36.009 | COC1(CCC1O)C#C | C#CC1(OC)CCC1O | false | CCC1(CC)CCC1C | C1CCC1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
17,111 | 4.54153 | 1.53428 | 1.45457 | 0.9582 | 74.95 | -0.2443 | 0.0926 | 0.3369 | 962.7649 | 0.179197 | -348.986247 | -348.979012 | -348.978067 | -349.017611 | 28.543 | COC1CC2CC1C2 | COC1CC2CC1C2 | true | CCC1CC2CC1C2 | C1CC2CC1C2 | 112.172 | 31.628 | 1.4313 | 1 | 0 |
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