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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
73,674 | 2.15985 | 1.87321 | 1.40959 | 1.4806 | 82.14 | -0.2426 | 0.0171 | 0.2597 | 1,036.8181 | 0.185136 | -387.122329 | -387.114514 | -387.11357 | -387.154422 | 32.065 | OC12CCCC1CC=C2 | OC12C=CCC1CCC2 | false | CC12CCCC1CCC2 | C1=CC2CCCC2C1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
125,952 | 2.89063 | 1.73144 | 1.14098 | 5.2195 | 77.23 | -0.2447 | 0.0119 | 0.2566 | 1,060.2951 | 0.151192 | -398.149405 | -398.142031 | -398.141087 | -398.181317 | 28.369 | CC1CCC2=CN=NN12 | CC1CCc2cnnn21 | false | CC1CCC2CCCC12 | c1nnn2c1CCC2 | 123.159 | 33.054 | 0.7853 | 3 | 0 |
132,018 | 2.37736 | 1.88253 | 1.05313 | 6.7559 | 71.32 | -0.201 | -0.0136 | 0.1874 | 1,038.1121 | 0.102828 | -474.1777 | -474.170014 | -474.16907 | -474.209758 | 29.186 | NC1=C(F)C(=N)N=CN1 | N=c1nc[nH]c(N)c1F | false | CC1CCCC(C)C1C | N=c1cc[nH]cn1 | 128.11 | 28.8128 | -0.38953 | 3 | 3 |
76,805 | 2.63802 | 1.59956 | 1.31991 | 1.2574 | 87.93 | -0.2021 | 0.0793 | 0.2813 | 1,092.7153 | 0.193866 | -367.080711 | -367.072312 | -367.071368 | -367.113021 | 34.098 | CC1C(C)C23CC(C2)N13 | CC1C(C)C23CC(C2)N13 | true | CC1C(C)C23CC(C2)C13 | C1CC23CC(C2)N13 | 123.199 | 36.218 | 1.2414 | 1 | 0 |
70,126 | 2.57834 | 1.68796 | 1.22656 | 1.3685 | 83.35 | -0.212 | -0.0192 | 0.1929 | 1,057.3497 | 0.160442 | -385.884019 | -385.876189 | -385.875245 | -385.915807 | 31.888 | OC12CC1C=CC=CC2 | OC12CC=CC=CC1C2 | false | CC12CCCCCC1C2 | C1=CCC2CC2C=C1 | 122.167 | 35.9538 | 1.2535 | 1 | 1 |
38,978 | 2.99383 | 1.73366 | 1.27478 | 1.7099 | 75.17 | -0.2505 | 0.0949 | 0.3455 | 1,007.1013 | 0.161803 | -422.994897 | -422.98787 | -422.986926 | -423.026132 | 28.685 | C1C2CC3OCOCC123 | C1OCC23CC2CC3O1 | false | C1CCC23CC2CC3C1 | C1OCC23CC2CC3O1 | 126.155 | 30.849 | 0.7693 | 2 | 0 |
89,757 | 2.46792 | 1.55271 | 1.14439 | 1.8516 | 76.11 | -0.2302 | 0.0624 | 0.2926 | 1,110.475 | 0.159806 | -419.132414 | -419.124022 | -419.123078 | -419.165301 | 32.647 | OC1CC2(CN2)C11CN1 | OC1CC2(CN2)C12CN2 | false | CC1CC2(CC2)C12CC2 | C1CC2(CN2)C12CN2 | 126.159 | 32.0912 | -1.565 | 3 | 3 |
115,454 | 3.34907 | 1.09363 | 0.98125 | 2.3185 | 72.4 | -0.2468 | -0.024 | 0.2228 | 1,265.0518 | 0.158111 | -460.17394 | -460.164849 | -460.163905 | -460.20871 | 32.306 | COC1CCC(O1)C=O | COC1CCC(C=O)O1 | false | CCC1CCC(CC)C1 | C1CCOC1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
22,676 | 3.6053 | 0.9385 | 0.88981 | 1.9374 | 71.05 | -0.254 | -0.005 | 0.249 | 1,340.5255 | 0.147066 | -476.17901 | -476.170134 | -476.16919 | -476.213111 | 32.82 | OCC1CC(CO1)=NO | OCC1CC(=NO)CO1 | false | CCC1CCC(CC)C1 | N=C1CCOC1 | 131.131 | 30.6643 | -0.4022 | 4 | 2 |
112,672 | 3.12075 | 1.13103 | 0.89062 | 1.9666 | 77.29 | -0.2657 | 0.0242 | 0.2898 | 1,360.1381 | 0.170214 | -440.31951 | -440.31015 | -440.309206 | -440.354053 | 34.218 | CCC1OC(C)C(=N)O1 | CCC1OC(=N)C(C)O1 | false | CCC1CC(C)C(C)C1 | N=C1COCO1 | 129.159 | 33.4377 | 1.13507 | 3 | 1 |
28,215 | 4.72899 | 1.23801 | 1.00169 | 4.5131 | 76.64 | -0.1811 | 0.0284 | 0.2095 | 1,171.3505 | 0.138359 | -418.041822 | -418.033898 | -418.032954 | -418.074735 | 29.131 | CC1=NC2=C(CCO2)N1 | Cc1nc2c([nH]1)CCO2 | false | CC1CC2CCCC2C1 | c1nc2c([nH]1)CCO2 | 124.143 | 32.5237 | 0.65302 | 2 | 1 |
92,770 | 4.27875 | 1.07363 | 0.93224 | 1.5562 | 78.38 | -0.2265 | 0.043 | 0.2695 | 1,302.7629 | 0.160188 | -419.204053 | -419.195492 | -419.194548 | -419.238378 | 31.219 | CC1CN=C(O1)N1CC1 | CC1CN=C(N2CC2)O1 | false | CC1CCC(C2CC2)C1 | C1COC(N2CC2)=N1 | 126.159 | 34.422 | 0.0767 | 3 | 0 |
125,989 | 4.72546 | 1.15458 | 0.97845 | 3.8972 | 71.59 | -0.2263 | 0.0164 | 0.2427 | 1,183.6927 | 0.126214 | -434.06007 | -434.052363 | -434.051419 | -434.092579 | 28.66 | CC1CN2N=C(O)N=C12 | CC1Cn2nc(O)nc21 | false | CC1CC2CC(C)C2C1 | c1nc2n(n1)CC2 | 125.131 | 30.1018 | 0.1008 | 4 | 1 |
1,707 | 3.88642 | 2.40931 | 1.94777 | 1.1014 | 62.65 | -0.2553 | 0.0316 | 0.2869 | 715.7321 | 0.12361 | -308.47001 | -308.462763 | -308.461819 | -308.50084 | 27.388 | OC1(CCC1)C#C | C#CC1(O)CCC1 | false | CCC1(C)CCC1 | C1CCC1 | 96.129 | 27.6338 | 0.5346 | 1 | 1 |
50,994 | 2.07768 | 1.29936 | 0.91711 | 5.9932 | 69.96 | -0.2883 | -0.0131 | 0.2752 | 1,261.0576 | 0.12232 | -437.90157 | -437.892671 | -437.891727 | -437.936045 | 31.559 | O=COC1(CC#N)CC1 | N#CCC1(OC=O)CC1 | false | CCCC1(CCC)CC1 | C1CC1 | 125.127 | 29.344 | 0.60568 | 3 | 0 |
15,317 | 3.26225 | 1.44366 | 1.10225 | 4.5791 | 63.49 | -0.2589 | -0.0398 | 0.2191 | 1,040.6809 | 0.116823 | -399.794531 | -399.786361 | -399.785417 | -399.82852 | 27.739 | O=CCC1CN1C=O | O=CCC1CN1C=O | true | CCCC1CC1CC | C1CN1 | 113.116 | 27.239 | -0.584 | 2 | 0 |
80,594 | 2.73736 | 1.45398 | 1.37054 | 3.555 | 68.21 | -0.2284 | 0.0411 | 0.2695 | 1,013.5657 | 0.136548 | -455.132403 | -455.124046 | -455.123102 | -455.165576 | 31.791 | NC(=O)N1CC2C(O)C12 | NC(=O)N1CC2C(O)C21 | false | CC(C)C1CC2C(C)C12 | C1NC2CC12 | 128.131 | 29.5742 | -1.26 | 2 | 2 |
45,935 | 2.86892 | 1.43412 | 1.01021 | 3.6681 | 63.78 | -0.252 | -0.1002 | 0.1518 | 1,089.945 | 0.100732 | -473.882034 | -473.874145 | -473.873201 | -473.915274 | 28.513 | O=C1CC(=O)C(=O)CN1 | O=C1CC(=O)C(=O)CN1 | true | CC1CCC(C)C(C)C1 | O=C1CC(=O)C(=O)CN1 | 127.099 | 27.6407 | -1.3555 | 3 | 1 |
52,392 | 6.10198 | 0.51624 | 0.49548 | 2.8436 | 88.1 | -0.247 | -0.0185 | 0.2286 | 2,213.2919 | 0.204655 | -388.296006 | -388.28589 | -388.284946 | -388.332862 | 35.98 | O=CCCCC1CCC1 | O=CCCCC1CCC1 | true | CCCCCC1CCC1 | C1CCC1 | 126.199 | 37.256 | 2.1557 | 1 | 0 |
74,264 | 2.50384 | 1.45555 | 1.15759 | 2.9074 | 77.6 | -0.2384 | -0.0055 | 0.2329 | 1,152.8774 | 0.158216 | -419.283375 | -419.273933 | -419.272989 | -419.317117 | 35.035 | CC1=NC(C)(C)C(=O)N1 | CC1=NC(C)(C)C(=O)N1 | true | CC1CC(C)C(C)(C)C1 | O=C1CN=CN1 | 126.159 | 35.3307 | 0.3132 | 2 | 1 |
54,238 | 2.41355 | 1.51701 | 1.28299 | 1.7223 | 61.37 | -0.2492 | -0.0158 | 0.2333 | 1,017.401 | 0.112806 | -491.127401 | -491.118619 | -491.117675 | -491.161475 | 31.497 | NC(=O)C1(N)COC1=O | NC(=O)C1(N)COC1=O | true | CC(C)C1(C)CCC1C | O=C1CCO1 | 130.103 | 27.0718 | -2.274 | 4 | 2 |
81,342 | 2.66567 | 1.36751 | 1.11993 | 1.904 | 85.19 | -0.2141 | 0.0189 | 0.233 | 1,217.5289 | 0.181286 | -387.062293 | -387.053162 | -387.052218 | -387.095623 | 34.828 | CC1C2OC1C(C)=C2C | CC1=C(C)C2OC1C2C | false | CC1C(C)C2CC1C2C | C1=CC2CC1O2 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
14,499 | 3.7837 | 2.00096 | 1.55055 | 1.1042 | 71.14 | -0.253 | 0.0359 | 0.289 | 836.7539 | 0.129837 | -346.511987 | -346.504825 | -346.503881 | -346.542838 | 28.625 | OC1(C#C)C2CC1C2 | C#CC1(O)C2CC1C2 | false | CCC1(C)C2CC1C2 | C1C2CC1C2 | 108.14 | 29.9968 | 0.3905 | 1 | 1 |
45,692 | 3.69088 | 1.41686 | 1.08012 | 4.3708 | 70.99 | -0.2325 | 0.0116 | 0.2441 | 1,063.9006 | 0.127707 | -434.087071 | -434.079919 | -434.078975 | -434.118751 | 27.832 | O=C1CN=C2NCC2N1 | O=C1CN=C2NCC2N1 | true | CC1CCC2CCC2C1 | O=C1CN=C2NCC2N1 | 125.131 | 32.2354 | -1.5135 | 3 | 2 |
130,667 | 3.21586 | 1.6572 | 1.09363 | 4.5888 | 72.34 | -0.2739 | -0.1613 | 0.1126 | 953.7054 | 0.053342 | -430.395031 | -430.38787 | -430.386926 | -430.426937 | 25.397 | O=C1N=NOC=C1C#N | N#Cc1connc1=O | false | CCC1CCCCC1C | O=c1cconn1 | 123.071 | 25.283 | -0.69852 | 5 | 0 |
125,695 | 3.37014 | 1.1475 | 0.87148 | 3.209 | 65.67 | -0.2604 | -0.0225 | 0.2379 | 1,238.4089 | 0.101033 | -470.030857 | -470.022528 | -470.021584 | -470.064999 | 28.403 | CC1=NNN=C1OC=O | Cc1n[nH]nc1OC=O | false | CCCC1CCCC1C | c1cn[nH]n1 | 127.103 | 27.8117 | -0.35168 | 4 | 1 |
130,304 | 3.53628 | 1.67799 | 1.13933 | 1.7778 | 62.82 | -0.249 | -0.0506 | 0.1983 | 953.9378 | 0.079772 | -468.747542 | -468.741145 | -468.740201 | -468.778259 | 24.786 | NC1=NOC2=C1ON=C2 | Nc1noc2cnoc12 | false | CC1CCC2CCCC12 | c1noc2cnoc12 | 125.087 | 28.4824 | 0.398 | 5 | 1 |
43,616 | 7.24859 | 0.60537 | 0.59544 | 1.7898 | 90.3 | -0.2433 | -0.0307 | 0.2126 | 1,784.4893 | 0.109828 | -383.444276 | -383.435529 | -383.434585 | -383.478595 | 31.938 | O=C1CC(C1)C#CC#C | C#CC#CC1CC(=O)C1 | false | CCCCC1CC(C)C1 | O=C1CCC1 | 118.135 | 34.34 | 0.6021 | 1 | 0 |
103,381 | 2.78847 | 1.49775 | 1.26856 | 3.9531 | 70.18 | -0.2416 | 0.0523 | 0.2939 | 1,052.1018 | 0.159831 | -460.125326 | -460.117243 | -460.116299 | -460.157639 | 32.223 | OCC1(O)C2CCC1O2 | OCC1(O)C2CCC1O2 | true | CCC1(C)C2CCC1C2 | C1CC2CC1O2 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
88,979 | 2.91711 | 1.14036 | 0.90473 | 1.8418 | 79.69 | -0.2249 | 0.069 | 0.2938 | 1,341.6641 | 0.18049 | -424.174733 | -424.165228 | -424.164284 | -424.209681 | 36.014 | CC1CC1OC1CC1O | CC1CC1OC1CC1O | true | CC1CC1CC1CC1C | C1CC1OC1CC1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
74,041 | 2.57908 | 1.49508 | 1.01008 | 0.2143 | 93.13 | -0.2129 | 0.032 | 0.2449 | 1,255.1456 | 0.20823 | -351.196235 | -351.187674 | -351.18673 | -351.229269 | 33.659 | CC1=C2CCCC2CC1 | CC1=C2CCCC2CC1 | true | CC1CCC2CCCC12 | C1=C2CCCC2CC1 | 122.211 | 39.275 | 2.8968 | 0 | 0 |
129,834 | 3.97996 | 0.96537 | 0.81251 | 3.3665 | 77.18 | -0.2081 | 0.0333 | 0.2414 | 1,369.3537 | 0.124787 | -396.913869 | -396.905033 | -396.904089 | -396.94809 | 32.568 | NC1=CC(CC#C)=NN1 | C#CCc1cc(N)[nH]n1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 121.143 | 35.5371 | 0.1676 | 2 | 2 |
116,062 | 3.54318 | 1.05891 | 0.85783 | 2.2701 | 77.3 | -0.2619 | 0.0169 | 0.2788 | 1,369.7418 | 0.171774 | -440.308126 | -440.299274 | -440.29833 | -440.342011 | 32.962 | CCC1CC(=N)OCO1 | CCC1CC(=N)OCO1 | true | CCC1CCCC(C)C1 | N=C1CCOCO1 | 129.159 | 33.4597 | 1.13667 | 3 | 1 |
30,538 | 4.82389 | 0.89337 | 0.75681 | 6.9444 | 99.18 | -0.1665 | -0.0602 | 0.1063 | 1,422.4272 | 0.112311 | -453.951698 | -453.943177 | -453.942233 | -453.986962 | 30.644 | NC=[NH+]C1=CC=C([O-])O1 | NC=[NH+]c1ccc([O-])o1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 126.115 | 29.0281 | -1.9477 | 2 | 2 |
33,970 | 2.29357 | 1.81284 | 1.22612 | 2.167 | 80.21 | -0.2283 | 0.0093 | 0.2376 | 1,040.3149 | 0.13556 | -380.757006 | -380.749081 | -380.748137 | -380.78924 | 31.13 | C#CC12CN1CC21CN1 | C#CC12CN1CC21CN1 | true | CCC12CC1CC21CC1 | C1C2N1CC21CN1 | 120.155 | 33.8707 | -0.9704 | 2 | 1 |
62,400 | 2.50332 | 1.79908 | 1.35757 | 3.3988 | 75 | -0.2852 | 0.0164 | 0.3017 | 986.1189 | 0.149451 | -401.949561 | -401.941931 | -401.940987 | -401.981254 | 30.591 | OC1(C#N)C2CC1CC2 | N#CC1(O)C2CCC1C2 | false | CCC1(C)C2CCC1C2 | C1CC2CC1C2 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
38,767 | 3.14564 | 1.63165 | 1.2069 | 1.7348 | 76.64 | -0.2305 | -0.003 | 0.2274 | 1,021.7016 | 0.149845 | -401.897326 | -401.890354 | -401.88941 | -401.928402 | 28.491 | C1C2C=CC3OC3CN12 | C1=CC2CN2CC2OC12 | false | C1CC2CC2CC2CC12 | C1=CC2CN2CC2OC12 | 123.155 | 33.162 | 0.0078 | 2 | 0 |
49,774 | 1.90467 | 1.78898 | 1.01246 | 3.011 | 79.92 | -0.2391 | -0.0305 | 0.2086 | 1,156.6901 | 0.134674 | -384.672961 | -384.664374 | -384.66343 | -384.706803 | 31.685 | O=CC1C=CCC1C#C | C#CC1CC=CC1C=O | false | CCC1CCCC1CC | C1=CCCC1 | 120.151 | 35.634 | 1.0108 | 1 | 0 |
77,410 | 2.56092 | 1.66619 | 1.35612 | 2.527 | 72.08 | -0.2305 | 0.0506 | 0.2811 | 1,007.3121 | 0.146385 | -439.009288 | -439.000811 | -438.999867 | -439.041654 | 33.12 | CC12C(O)C1(O)C1CN21 | CC12C(O)C1(O)C1CN12 | false | CC1C2(C)C3CC3C12C | C1C2C1N1CC21 | 127.143 | 29.8556 | -1.4515 | 3 | 2 |
26,157 | 2.53802 | 1.4141 | 0.9537 | 1.0674 | 78.38 | -0.2115 | 0.0168 | 0.2283 | 1,237.6013 | 0.15842 | -423.062407 | -423.053191 | -423.052247 | -423.096619 | 34.327 | CC(O)C1=C(C)OC=C1 | Cc1occc1C(C)O | false | CC(C)C1CCCC1C | c1ccoc1 | 126.155 | 34.0788 | 1.64132 | 2 | 1 |
93,751 | 2.19189 | 1.62108 | 0.97867 | 5.5863 | 80.33 | -0.2126 | -0.0356 | 0.177 | 1,188.8011 | 0.147681 | -439.119943 | -439.110929 | -439.109985 | -439.153908 | 32.968 | CC1=C(C=O)C(O)CN1 | CC1=C(C=O)C(O)CN1 | true | CCC1C(C)CCC1C | C1=CNCC1 | 127.143 | 32.7735 | -0.5766 | 3 | 2 |
58,942 | 3.44941 | 1.23717 | 1.15647 | 1.912 | 77.8 | -0.2247 | 0.0668 | 0.2915 | 1,150.6127 | 0.170876 | -403.066242 | -403.057816 | -403.056872 | -403.09934 | 32.723 | CC(O)C12CN3CC1C23 | CC(O)C12CN3CC1C32 | false | CC(C)C12CC3CC1C32 | C1C2C3CN1C23 | 125.171 | 32.9648 | -0.3188 | 2 | 1 |
22,798 | 2.60018 | 1.53386 | 0.9705 | 4.2345 | 76.14 | -0.2382 | -0.0528 | 0.1854 | 1,137.3673 | 0.114005 | -453.945884 | -453.938045 | -453.937101 | -453.978601 | 29.286 | ON=C1C=CCNC1=O | O=C1NCC=CC1=NO | false | CCC1CCCCC1C | N=C1C=CCNC1=O | 126.115 | 31.3712 | -0.4974 | 3 | 2 |
5,296 | 5.25966 | 1.61943 | 1.2382 | 2.7114 | 56.61 | -0.2529 | -0.0254 | 0.2274 | 880.8911 | 0.085618 | -414.725688 | -414.718937 | -414.717992 | -414.756946 | 24.212 | NC(=O)C1=COC=N1 | NC(=O)c1cocn1 | false | CC(C)C1CCCC1 | c1cocn1 | 112.088 | 25.0209 | -0.2265 | 3 | 1 |
35,948 | 3.2982 | 1.1902 | 0.91931 | 1.6927 | 83.82 | -0.2472 | -0.0007 | 0.2465 | 1,274.2315 | 0.159104 | -385.849236 | -385.840708 | -385.839764 | -385.882641 | 32.867 | C#CC1OCCCC=C1 | C#CC1C=CCCCO1 | false | CCC1CCCCCC1 | C1=CCOCCC1 | 122.167 | 36.947 | 1.3548 | 1 | 0 |
128,938 | 7.15087 | 0.8011 | 0.73803 | 1.9098 | 65.6 | -0.2567 | -0.0129 | 0.2438 | 1,408.8841 | 0.090514 | -448.930434 | -448.922596 | -448.921651 | -448.964632 | 26.888 | N#CCNC1=NC=NO1 | N#CCNc1ncno1 | false | CCCCC1CCCC1 | c1ncon1 | 124.103 | 28.4007 | 0.00508 | 5 | 1 |
95,841 | 2.61617 | 1.33667 | 1.11188 | 2.8921 | 71.6 | -0.2784 | 0.0128 | 0.2912 | 1,149.4064 | 0.148484 | -439.103789 | -439.095454 | -439.094509 | -439.136737 | 31.295 | CC1CC(OCO1)C#N | CC1CC(C#N)OCO1 | false | CCC1CCCC(C)C1 | C1COCOC1 | 127.143 | 30.517 | 0.66148 | 3 | 0 |
45,405 | 2.28443 | 1.82586 | 1.26576 | 4.9054 | 63.18 | -0.2695 | -0.0381 | 0.2314 | 966.5328 | 0.089938 | -452.735496 | -452.728248 | -452.727303 | -452.767477 | 26.592 | O=C1OC2CNC12C#N | N#CC12NCC1OC2=O | false | CCC12CCC1CC2C | O=C1OC2CNC12 | 124.099 | 26.2267 | -1.22262 | 4 | 1 |
68,726 | 2.51712 | 1.66315 | 1.30751 | 0.5663 | 71.88 | -0.2465 | 0.0089 | 0.2554 | 999.3132 | 0.109261 | -420.519019 | -420.511016 | -420.510072 | -420.551335 | 30.641 | CC12OC1(C#C)C1OC21 | C#CC12OC1(C)C1OC12 | false | CCC12CC1(C)C1CC12 | O1C2C1C1OC21 | 122.123 | 29.715 | -0.0717 | 2 | 0 |
37,325 | 2.4171 | 2.32269 | 1.53534 | 1.0615 | 73.8 | -0.2262 | 0.0753 | 0.3015 | 897.4668 | 0.150377 | -401.888067 | -401.881554 | -401.88061 | -401.918561 | 27.64 | C1C2C3OC3C3CN3C12 | C1C2C3OC3C3CN3C12 | true | C1C2C3CC3C3CC3C12 | C1C2C3OC3C3CN3C12 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
19,904 | 4.37113 | 1.44412 | 1.3052 | 0.2243 | 78.05 | -0.2032 | 0.0799 | 0.2831 | 1,034.9747 | 0.177795 | -311.788593 | -311.781025 | -311.780081 | -311.820617 | 30.02 | CCC1C2C3CC3C12 | CCC1C2C3CC3C12 | true | CCC1C2C3CC3C12 | C1C2C1C1CC21 | 108.184 | 32.358 | 1.9083 | 0 | 0 |
76,571 | 2.62419 | 1.1996 | 1.13876 | 1.3293 | 86.12 | -0.2184 | 0.0845 | 0.3029 | 1,269.7659 | 0.205723 | -388.291667 | -388.282087 | -388.281143 | -388.326408 | 36.079 | CC1C(C)C11CCCO1 | CC1C(C)C12CCCO2 | false | CC1C(C)C12CCCC2 | C1COC2(C1)CC2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
65,573 | 3.35039 | 1.03026 | 0.9559 | 3.1983 | 75.55 | -0.2427 | 0.0729 | 0.3156 | 1,309.6062 | 0.170465 | -440.223621 | -440.214819 | -440.213875 | -440.257619 | 33.041 | OC1(CN2CC2)COC1 | OC1(CN2CC2)COC1 | true | CC1(CC2CC2)CCC1 | C1OCC1CN1CC1 | 129.159 | 32.2088 | -0.9367 | 3 | 1 |
2,897 | 5.08928 | 2.30726 | 2.09871 | 3.6235 | 49.58 | -0.2937 | 0.0129 | 0.3066 | 639.2745 | 0.091185 | -360.512793 | -360.506476 | -360.505532 | -360.544254 | 21.184 | N#CC1OCCO1 | N#CC1OCCO1 | true | CCC1CCCC1 | C1COCO1 | 99.089 | 21.305 | -0.11712 | 3 | 0 |
14,577 | 4.85444 | 0.82859 | 0.73866 | 3.9663 | 71.07 | -0.2512 | 0.0314 | 0.2826 | 1,455.7915 | 0.1296 | -342.75159 | -342.74265 | -342.741706 | -342.78619 | 30.985 | C#CCNCCC#N | C#CCNCCC#N | true | CCCCCCCC | 108.144 | 31.9327 | 0.12288 | 2 | 1 | |
6,822 | 3.1328 | 1.75633 | 1.45118 | 3.7986 | 61.61 | -0.2756 | -0.0054 | 0.2702 | 890.5595 | 0.117197 | -399.787747 | -399.779678 | -399.778734 | -399.820205 | 29.204 | CC1(O)COC1C#N | CC1(O)COC1C#N | true | CCC1CCC1(C)C | C1COC1 | 113.116 | 25.9768 | -0.34022 | 3 | 1 |
85,538 | 2.39445 | 1.74924 | 1.17672 | 3.6031 | 71.9 | -0.237 | 0.007 | 0.2439 | 1,065.7643 | 0.148397 | -439.099082 | -439.091145 | -439.0902 | -439.131563 | 30.453 | CC1OC(=O)CN2CC12 | CC1OC(=O)CN2CC12 | true | CC1CC(C)C2CC2C1 | O=C1CN2CC2CO1 | 127.143 | 30.915 | -0.3841 | 3 | 0 |
5,799 | 3.29054 | 1.35765 | 1.23083 | 3.3972 | 75.78 | -0.2369 | 0.0367 | 0.2737 | 1,127.2944 | 0.185658 | -366.315355 | -366.305021 | -366.304077 | -366.351217 | 37.342 | CC(=O)NC(C)(C)C | CC(=O)NC(C)(C)C | true | CC(C)CC(C)(C)C | 115.176 | 33.5697 | 0.921 | 1 | 1 | |
77,657 | 2.07826 | 1.38038 | 1.24494 | 3.5025 | 85.76 | -0.2372 | -0.0156 | 0.2217 | 1,189.3739 | 0.181073 | -387.089849 | -387.08042 | -387.079476 | -387.123649 | 35.46 | CC1C2(C)CCC12C=O | CC1C2(C)CCC12C=O | true | CCC12CCC1(C)C2C | C1CC2CC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
78,503 | 2.506 | 1.53903 | 1.27985 | 1.339 | 75.12 | -0.2295 | 0.0648 | 0.2943 | 1,074.8611 | 0.158243 | -422.96385 | -422.955328 | -422.954384 | -422.99629 | 33.695 | CC1C2C3(O)CC1C23O | CC1C2CC3(O)C1C23O | false | CC1C2CC3(C)C1C23C | C1C2CC3C1C23 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
132,051 | 2.32152 | 1.82334 | 1.02766 | 2.6607 | 73.78 | -0.2144 | -0.0416 | 0.1728 | 1,074.0911 | 0.112159 | -461.951626 | -461.943807 | -461.942863 | -461.984017 | 29.411 | CC1=C(F)C=COC1=N | Cc1c(F)ccoc1=N | false | CC1CCCC(C)C1C | N=c1cccco1 | 127.118 | 29.2577 | 1.20659 | 2 | 1 |
111,492 | 2.41793 | 1.47061 | 1.05182 | 2.4463 | 76.9 | -0.2518 | 0.0676 | 0.3195 | 1,187.8396 | 0.183044 | -424.211617 | -424.20275 | -424.201806 | -424.245249 | 34.086 | CC1CC2OC2C1CO | CC1CC2OC2C1CO | true | CCC1C(C)CC2CC21 | C1CC2OC2C1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
4,517 | 3.66402 | 1.82278 | 1.22372 | 1.1873 | 56.41 | -0.1691 | 0.0576 | 0.2267 | 902.8649 | 0.096397 | -431.946686 | -431.938945 | -431.938001 | -431.978235 | 28.682 | NC1=C(O)NC(O)=N1 | Nc1nc(O)[nH]c1O | false | CC1CC(C)C(C)C1 | c1c[nH]cn1 | 115.092 | 26.3297 | -0.5969 | 4 | 4 |
52,803 | 1.9124 | 1.27126 | 0.85194 | 1.5095 | 84.86 | -0.2263 | 0.0305 | 0.2568 | 1,387.4133 | 0.131823 | -384.614663 | -384.604485 | -384.60354 | -384.652144 | 36.296 | CC#CC1(O)CC1C#C | C#CC1CC1(O)C#CC | false | CCCC1(C)CC1CC | C1CC1 | 120.151 | 35.3398 | 0.3939 | 1 | 1 |
77,225 | 3.37263 | 1.06952 | 0.91272 | 2.668 | 76.07 | -0.2489 | -0.0276 | 0.2213 | 1,262.7547 | 0.133548 | -421.788552 | -421.779494 | -421.778549 | -421.822895 | 33.121 | OC1C(CC1C#C)C=O | C#CC1CC(C=O)C1O | false | CCC1CC(CC)C1C | C1CCC1 | 124.139 | 32.5008 | -0.1845 | 2 | 1 |
67,386 | 2.84428 | 1.61454 | 1.43083 | 4.8625 | 71.79 | -0.2542 | 0.011 | 0.2652 | 976.8866 | 0.137361 | -421.847698 | -421.840555 | -421.839611 | -421.879112 | 28.298 | CC12C3CC1OC(=O)C23 | CC12C3CC1C2C(=O)O3 | false | CC1CC2CC3C1C23C | O=C1OC2CC3C1C23 | 124.139 | 29.584 | 0.5678 | 2 | 0 |
52,231 | 2.93655 | 0.91746 | 0.73854 | 4.3179 | 68.36 | -0.2688 | -0.0162 | 0.2525 | 1,458.2745 | 0.122356 | -475.029134 | -475.020059 | -475.019114 | -475.064781 | 30.652 | O=COCC1CN1C=O | O=COCC1CN1C=O | true | CCCCC1CC1CC | C1CN1 | 129.115 | 28.574 | -1 | 3 | 0 |
62,987 | 2.30766 | 1.58892 | 1.27366 | 1.5934 | 73.97 | -0.2453 | 0.0391 | 0.2844 | 1,050.4192 | 0.132533 | -421.748871 | -421.740068 | -421.739123 | -421.781824 | 33.878 | CC1(O)C2OC2C1C#C | C#CC1C2OC2C1(C)O | false | CCC1C2CC2C1(C)C | C1CC2OC12 | 124.139 | 31.6078 | -0.2322 | 2 | 1 |
59,748 | 2.69539 | 1.29927 | 1.08458 | 1.3351 | 70.84 | -0.248 | -0.0343 | 0.2137 | 1,178.9161 | 0.158506 | -460.182417 | -460.173486 | -460.172541 | -460.216262 | 33.312 | CC(O)C1COCC1=O | CC(O)C1COCC1=O | true | CC(C)C1CCCC1C | O=C1CCOC1 | 130.143 | 30.9968 | -0.4173 | 3 | 1 |
38,817 | 2.99238 | 1.77818 | 1.47361 | 1.7057 | 78.15 | -0.2334 | 0.0272 | 0.2606 | 950.1863 | 0.162569 | -385.897393 | -385.890644 | -385.8897 | -385.928383 | 27.929 | C1C=CC2C3OC3CC12 | C1=CC2C(C1)CC1OC12 | false | C1CC2CC3CC3C2C1 | C1=CC2C(C1)CC1OC12 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
48,772 | 3.34801 | 1.415 | 1.24183 | 3.4428 | 75.79 | -0.2408 | -0.0216 | 0.2191 | 1,045.1073 | 0.148474 | -401.922624 | -401.915184 | -401.91424 | -401.954393 | 29.483 | O=CC12CC1CC1CN21 | O=CC12CC1CC1CN12 | false | CCC12CC1CC1CC12 | C1C2CC2N2CC12 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
20,461 | 4.87132 | 2.05814 | 1.48274 | 3.4326 | 59.95 | -0.2442 | -0.0424 | 0.2019 | 778.7973 | 0.097289 | -394.738543 | -394.732031 | -394.731086 | -394.769593 | 23.206 | C1NCC2=C1ON=N2 | C1NCc2onnc21 | false | C1CC2CCCC2C1 | C1NCc2onnc21 | 111.104 | 24.8417 | -0.3272 | 4 | 1 |
124,273 | 3.86689 | 1.31746 | 0.98859 | 2.5891 | 70.76 | -0.2504 | -0.0891 | 0.1613 | 1,120.4782 | 0.100815 | -432.88822 | -432.880497 | -432.879553 | -432.921393 | 27.377 | CC(=O)C1=NC=CN=N1 | CC(=O)c1nccnn1 | false | CC(C)C1CCCCC1 | c1cnncn1 | 123.115 | 29.8315 | 0.0742 | 4 | 0 |
118,029 | 3.56673 | 0.76944 | 0.6611 | 3.7078 | 69.21 | -0.2746 | 0.0081 | 0.2827 | 1,626.8937 | 0.144754 | -476.213322 | -476.20269 | -476.201746 | -476.249659 | 36.979 | OCCC(O)C(O)C#N | N#CC(O)C(O)CCO | false | CCCC(C)C(C)CC | 131.131 | 29.3294 | -1.38582 | 4 | 3 | |
55,968 | 2.98266 | 1.06885 | 0.92051 | 3.2226 | 76.7 | -0.243 | -0.0269 | 0.2161 | 1,333.3361 | 0.156552 | -423.059947 | -423.05038 | -423.049435 | -423.096269 | 33.946 | CC(=O)CC1CCC1=O | CC(=O)CC1CCC1=O | true | CC(C)CC1CCC1C | O=C1CCC1 | 126.155 | 33.029 | 0.9446 | 2 | 0 |
113,239 | 4.33791 | 0.79181 | 0.75282 | 2.7233 | 76.4 | -0.2605 | 0.0185 | 0.279 | 1,518.3047 | 0.158247 | -419.194213 | -419.18436 | -419.183416 | -419.229656 | 35.402 | CC1(CC#N)NC1CO | CC1(CC#N)NC1CO | true | CCCC1(C)CC1CC | C1CN1 | 126.159 | 32.6445 | -0.37712 | 3 | 2 |
25,971 | 5.01015 | 1.01739 | 0.97331 | 2.9215 | 64.08 | -0.2434 | -0.0124 | 0.231 | 1,209.8119 | 0.100149 | -473.878636 | -473.870559 | -473.869615 | -473.912834 | 27.806 | CC(=O)OC1=CN=CO1 | CC(=O)Oc1cnco1 | false | CC(C)CC1CCCC1 | c1cocn1 | 127.099 | 27.812 | 0.5999 | 4 | 0 |
88,517 | 2.51492 | 1.27612 | 1.10664 | 3.0705 | 76.34 | -0.2471 | -0.0257 | 0.2214 | 1,192.6176 | 0.156929 | -423.005375 | -422.996175 | -422.995231 | -423.039805 | 33.733 | CC1OC1C1(CC1)C=O | CC1OC1C1(C=O)CC1 | false | CCC1(C2CC2C)CC1 | C1CC1C1CO1 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
27,219 | 3.26657 | 1.56672 | 1.07105 | 1.4511 | 83.2 | -0.1793 | 0.0142 | 0.1936 | 1,083.5507 | 0.139148 | -380.909745 | -380.902082 | -380.901138 | -380.941976 | 29.962 | NC1=C2CC=CC2=CN1 | Nc1[nH]cc2c1CC=C2 | false | CC1CCC2CCCC12 | C1=Cc2c[nH]cc2C1 | 120.155 | 37.9431 | 1.1662 | 1 | 2 |
93,460 | 3.00733 | 1.39245 | 0.98366 | 2.2555 | 76.42 | -0.2463 | 0.004 | 0.2503 | 1,180.8308 | 0.15024 | -435.334116 | -435.325608 | -435.324664 | -435.367513 | 31.427 | CN1CCC(=N)NC1=O | CN1CCC(=N)NC1=O | true | CC1CCC(C)C(C)C1 | N=C1CCNC(=O)N1 | 127.147 | 33.5054 | 0.00877 | 2 | 2 |
103,401 | 2.29713 | 1.578 | 1.39844 | 2.5108 | 68.49 | -0.2306 | -0.036 | 0.1945 | 1,028.9974 | 0.132389 | -458.916496 | -458.90741 | -458.906465 | -458.950599 | 32.552 | COC1(C)C2OC2C1=O | COC1(C)C(=O)C2OC21 | false | CCC1(C)C(C)C2CC21 | O=C1CC2OC12 | 128.127 | 29.082 | -0.2584 | 3 | 0 |
58,293 | 2.95735 | 0.90557 | 0.73232 | 4.0967 | 72.05 | -0.235 | 0.0345 | 0.2694 | 1,537.2765 | 0.168595 | -477.456848 | -477.446202 | -477.445257 | -477.493107 | 38.833 | CC(O)C(O)CC(N)=O | CC(O)C(O)CC(N)=O | true | CC(C)CC(C)C(C)C | 133.147 | 31.499 | -1.3965 | 3 | 3 | |
104,275 | 2.33521 | 1.3468 | 1.09971 | 4.0603 | 65.11 | -0.2782 | -0.0056 | 0.2726 | 1,129.8661 | 0.122668 | -474.99876 | -474.989758 | -474.988814 | -475.032834 | 32.384 | OCC1(O)COC1C#N | N#CC1OCC1(O)CO | false | CCC1CCC1(C)CC | C1COC1 | 129.115 | 27.3886 | -1.36782 | 4 | 2 |
8,710 | 2.15753 | 1.66484 | 1.34397 | 1.0471 | 81.22 | -0.2455 | 0.0777 | 0.3232 | 1,139.7971 | 0.220584 | -351.408853 | -351.398121 | -351.397176 | -351.443925 | 39.293 | CCC(C)(CC)OC | CCC(C)(CC)OC | true | CCC(C)(CC)CC | 116.204 | 35.996 | 2.2115 | 1 | 0 | |
105,938 | 4.07724 | 1.27598 | 1.21439 | 0.2798 | 85.68 | -0.229 | 0.093 | 0.3219 | 1,135.6333 | 0.183933 | -349.889637 | -349.882096 | -349.881151 | -349.921608 | 30.816 | CCC12C3C1C1CC3C21 | CCC12C3C4CC3C1C42 | false | CCC12C3C4CC3C1C42 | C1C2C3C1C1C2C31 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
89,880 | 4.30345 | 0.87917 | 0.82194 | 3.9144 | 82.18 | -0.2478 | 0.0038 | 0.2516 | 1,456.7382 | 0.169936 | -403.137637 | -403.128626 | -403.127682 | -403.171745 | 33.534 | CC1CC2(CN2C=O)C1 | CC1CC2(C1)CN2C=O | false | CCC1CC12CC(C)C2 | C1CC2(C1)CN2 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
9,780 | 2.99314 | 1.75622 | 1.34866 | 1.725 | 72.86 | -0.2537 | 0.0509 | 0.3046 | 979.2953 | 0.150571 | -347.754791 | -347.745768 | -347.744824 | -347.788285 | 33.346 | CC(C#C)C1(C)CO1 | C#CC(C)C1(C)CO1 | false | CCC(C)C1(C)CC1 | C1CO1 | 110.156 | 32.354 | 1.0446 | 1 | 0 |
4,589 | 5.75745 | 1.53198 | 1.21145 | 2.9834 | 68.81 | -0.1947 | -0.0149 | 0.1798 | 929.9678 | 0.109523 | -378.784242 | -378.777417 | -378.776473 | -378.814822 | 26.725 | NC1=NC=C(O)C=C1 | Nc1ccc(O)cn1 | false | CC1CCC(C)CC1 | c1ccncc1 | 110.116 | 30.3142 | 0.3694 | 3 | 2 |
31,655 | 3.64203 | 1.08047 | 0.84224 | 1.7629 | 76.88 | -0.1664 | 0.0623 | 0.2287 | 1,352.2953 | 0.146214 | -439.098783 | -439.088954 | -439.08801 | -439.134114 | 34.663 | COC1=CN(C)C(O)=C1 | COc1cc(O)n(C)c1 | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 127.143 | 33.6298 | 0.7393 | 3 | 1 |
78,706 | 2.98216 | 1.64315 | 1.45585 | 1.4711 | 75.63 | -0.2123 | 0.0051 | 0.2174 | 974.4402 | 0.14824 | -401.907329 | -401.899715 | -401.898771 | -401.938886 | 30.604 | CC12C=CC3C(O)C1N23 | CC12C=CC3C(O)C1N32 | false | CC1C2CCC3(C)C1C23 | C1=CC2C3CC1N23 | 123.155 | 32.9668 | -0.2578 | 2 | 1 |
55,519 | 3.53218 | 1.04657 | 0.80797 | 7.5931 | 67.84 | -0.2455 | -0.0439 | 0.2016 | 1,317.6154 | 0.113503 | -487.335141 | -487.326412 | -487.325468 | -487.368811 | 32.226 | NC(=[NH2+])NC(=N)C([O-])=O | N=C(NC(N)=[NH2+])C(=O)[O-] | false | CC(C)CC(C)C(C)C | 130.107 | 26.9892 | -4.62303 | 3 | 4 | |
124,363 | 5.16772 | 0.99341 | 0.83766 | 3.7378 | 66.09 | -0.2462 | -0.042 | 0.2042 | 1,285.6717 | 0.100184 | -470.016013 | -470.007831 | -470.006887 | -470.050273 | 28.534 | CC(=O)NC1=CON=N1 | CC(=O)Nc1conn1 | false | CC(C)CC1CCCC1 | c1conn1 | 127.103 | 28.6017 | 0.028 | 4 | 1 |
43,278 | 3.35381 | 1.73504 | 1.38579 | 3.6019 | 71.24 | -0.2405 | -0.0667 | 0.1738 | 912.1771 | 0.113149 | -420.551688 | -420.545271 | -420.544327 | -420.582336 | 26.104 | O=C1C=CC23CC(O2)C13 | O=C1C=CC23CC(O2)C13 | true | CC1CCC23CC(C2)C13 | O=C1C=CC23CC(O2)C13 | 122.123 | 29.858 | 0.2828 | 2 | 0 |
52,145 | 5.35139 | 0.71601 | 0.70919 | 2.977 | 82.09 | -0.2246 | -0.0197 | 0.2049 | 1,625.8245 | 0.170146 | -403.07363 | -403.065037 | -403.064092 | -403.1083 | 31.813 | O=CCCN1C2CC1C2 | O=CCCN1C2CC1C2 | true | CCCCC1C2CC1C2 | C1C2CC1N2 | 125.171 | 34.197 | 0.422 | 2 | 0 |
31,334 | 2.67751 | 1.2703 | 0.87772 | 4.4031 | 73.29 | -0.2424 | -0.0574 | 0.185 | 1,238.7443 | 0.112089 | -457.79259 | -457.784282 | -457.783338 | -457.826429 | 29.402 | OCC1=C(OC=C1)C=O | O=Cc1occc1CO | false | CCC1CCCC1CC | c1ccoc1 | 126.111 | 30.0183 | 0.5844 | 3 | 1 |
92,549 | 3.05071 | 1.42583 | 1.12052 | 0.9731 | 84.82 | -0.2381 | 0.0192 | 0.2573 | 1,162.5318 | 0.183925 | -387.091781 | -387.083717 | -387.082772 | -387.124245 | 32.162 | CC1OC2CCC2C=C1 | CC1C=CC2CCC2O1 | false | CC1CCC2CCC2C1 | C1=CC2CCC2OC1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
102,135 | 2.42387 | 0.83476 | 0.64366 | 4.3693 | 89.16 | -0.26 | 0.0258 | 0.2858 | 1,745.3165 | 0.168482 | -366.016963 | -366.00591 | -366.004966 | -366.055389 | 37.57 | CCC(CC#N)C#CC | CC#CC(CC)CC#N | false | CCCC(CC)CCC | 121.183 | 37.461 | 1.94958 | 1 | 0 | |
113,055 | 3.24505 | 0.9791 | 0.81709 | 3.2995 | 79.51 | -0.2441 | -0.0284 | 0.2157 | 1,463.268 | 0.18144 | -424.23945 | -424.229679 | -424.228735 | -424.274612 | 35.712 | CCC1CC(CO)C1=O | CCC1CC(CO)C1=O | true | CCC1CC(CC)C1C | O=C1CCC1 | 128.171 | 33.9808 | 0.5939 | 2 | 1 |
25,771 | 3.90686 | 1.09792 | 0.86621 | 2.3123 | 80.54 | -0.2301 | -0.0472 | 0.1829 | 1,316.2275 | 0.135812 | -418.088442 | -418.079445 | -418.078501 | -418.123082 | 31.778 | CC(=O)C1=NC(C)=CN1 | CC(=O)c1nc(C)c[nH]1 | false | CC1CCC(C(C)C)C1 | c1c[nH]cn1 | 124.143 | 33.3292 | 0.92072 | 2 | 1 |
82,903 | 3.08069 | 1.8787 | 1.59871 | 1.3925 | 77.36 | -0.2052 | 0.0917 | 0.2968 | 920.4272 | 0.174976 | -403.121996 | -403.115443 | -403.114499 | -403.152539 | 28.249 | CN1C2CC3OC2CC13 | CN1C2CC3OC2CC31 | false | CC1C2CC3CC2CC31 | C1C2NC3CC2OC13 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
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