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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
38,660 | 2.86089 | 1.72796 | 1.43332 | 0.2992 | 85.4 | -0.2333 | 0.0286 | 0.2619 | 1,001.5557 | 0.18659 | -349.969957 | -349.96294 | -349.961996 | -350.001135 | 29.596 | C1C2CC3C=CCC3C12 | C1=CC2CC3CC3C2C1 | false | C1CC2CC3CC3C2C1 | C1=CC2CC3CC3C2C1 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
58,595 | 2.34321 | 1.28601 | 0.97258 | 1.2522 | 83.08 | -0.2565 | 0.0461 | 0.3026 | 1,293.3946 | 0.179121 | -387.041942 | -387.031726 | -387.030782 | -387.077224 | 38.134 | CC(C)C1(CC#C)CO1 | C#CCC1(C(C)C)CO1 | false | CCCC1(C(C)C)CC1 | C1CO1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
118,522 | 2.80696 | 0.7649 | 0.66227 | 0.7222 | 95.24 | -0.2575 | 0.0561 | 0.3136 | 1,819.7887 | 0.22615 | -352.336956 | -352.325356 | -352.324411 | -352.374411 | 42.091 | CCCC(CC)CC#C | C#CCC(CC)CCC | false | CCCC(CC)CCC | 124.227 | 42.139 | 2.836 | 0 | 0 | |
42,418 | 2.99203 | 1.07534 | 0.8832 | 5.2441 | 70.63 | -0.2677 | -0.0877 | 0.1801 | 1,297.4618 | 0.123125 | -437.88057 | -437.871656 | -437.870712 | -437.916401 | 30.279 | O=C(CC1CCO1)C#N | N#CC(=O)CC1CCO1 | false | CCC(C)CC1CCC1 | C1COC1 | 125.127 | 29.594 | 0.25808 | 3 | 0 |
26,857 | 2.94851 | 1.43766 | 0.97381 | 5.515 | 78.24 | -0.2024 | -0.0494 | 0.153 | 1,157.4941 | 0.124198 | -437.948026 | -437.939534 | -437.93859 | -437.981322 | 31.452 | CC1=C(N)C=CC(=O)O1 | Cc1oc(=O)ccc1N | false | CC1CCC(C)C(C)C1 | O=c1cccco1 | 125.127 | 34.1274 | 0.53042 | 3 | 1 |
11,758 | 5.24926 | 1.3079 | 1.23948 | 1.3048 | 60.41 | -0.2552 | 0.0643 | 0.3196 | 989.4902 | 0.129592 | -420.827877 | -420.820145 | -420.819201 | -420.860177 | 28.844 | OCC12CC(O)C1O2 | OCC12CC(O)C1O2 | true | CCC12CC(C)C1C2 | C1CC2OC12 | 116.116 | 25.3136 | -1.1191 | 3 | 2 |
78,629 | 5.54834 | 0.97328 | 0.94324 | 3.7546 | 77.83 | -0.2335 | -0.0257 | 0.2077 | 1,274.33 | 0.146794 | -401.85655 | -401.848678 | -401.847733 | -401.889178 | 29.899 | CC1C2C3C(C=O)C2N13 | CC1C2C3C(C=O)C2N13 | true | CCC1C2C3C(C)C2C13 | C1C2C3CN2C13 | 123.155 | 31.921 | -0.1138 | 2 | 0 |
97,146 | 2.88729 | 1.38654 | 1.2186 | 3.567 | 78.61 | -0.2377 | 0.0346 | 0.2723 | 1,123.064 | 0.159444 | -419.196355 | -419.187538 | -419.186594 | -419.230505 | 32.043 | CN=C1OCC2C(C)N12 | CN=C1OCC2C(C)N12 | true | CCC1CCC2C(C)C12 | N=C1OCC2CN12 | 126.159 | 34.4 | 0.0751 | 2 | 0 |
33,581 | 2.15593 | 1.56756 | 1.17221 | 4.1403 | 69.56 | -0.2966 | -0.0147 | 0.2819 | 1,069.9016 | 0.113719 | -416.825745 | -416.817589 | -416.816645 | -416.859668 | 29.045 | N#CC1(CCOC1)C#N | N#CC1(C#N)CCOC1 | false | CCC1(CC)CCCC1 | C1CCOC1 | 122.127 | 29.095 | 0.44026 | 3 | 0 |
114,976 | 3.18234 | 1.04088 | 0.8252 | 3.7319 | 85.79 | -0.2341 | -0.0458 | 0.1883 | 1,424.0082 | 0.183138 | -387.139373 | -387.130422 | -387.129477 | -387.173236 | 33.912 | CCC1CC=CC(=O)C1 | CCC1CC=CC(=O)C1 | true | CCC1CCCC(C)C1 | O=C1C=CCCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
86,938 | 2.60339 | 1.0919 | 1.01168 | 3.9289 | 73.36 | -0.2628 | 0.001 | 0.2637 | 1,274.2043 | 0.157339 | -460.172516 | -460.163101 | -460.162157 | -460.207702 | 34.062 | CC1C(O)CC1OC=O | CC1C(O)CC1OC=O | true | CCCC1CC(C)C1C | C1CCC1 | 130.143 | 30.7248 | -0.0713 | 3 | 1 |
1,256 | 9.18145 | 1.20891 | 1.07625 | 2.7619 | 61 | -0.2419 | 0.008 | 0.2498 | 1,050.0042 | 0.113425 | -357.941534 | -357.933674 | -357.932729 | -357.973624 | 27.42 | CN=CNC(N)=O | CN=CNC(N)=O | true | CCCCC(C)C | 101.109 | 27.1351 | -0.6872 | 2 | 2 | |
93,798 | 2.34397 | 1.46617 | 1.07593 | 2.9353 | 80.41 | -0.2261 | 0.0233 | 0.2493 | 1,211.4834 | 0.183853 | -420.422376 | -420.413229 | -420.412285 | -420.456269 | 34.787 | CC1CNC(C)C(=N)O1 | CC1CNC(C)C(=N)O1 | true | CC1CCC(C)C(C)C1 | N=C1CNCCO1 | 128.175 | 35.7384 | 0.36047 | 3 | 2 |
64,055 | 2.30724 | 1.79175 | 1.2966 | 3.4797 | 73.46 | -0.2268 | -0.0136 | 0.2132 | 1,021.7085 | 0.148213 | -439.141378 | -439.133022 | -439.132078 | -439.173766 | 32.863 | CC1(O)CC=CNC1=O | CC1(O)CC=CNC1=O | true | CC1CCCCC1(C)C | O=C1CCC=CN1 | 127.143 | 32.5235 | -0.229 | 2 | 2 |
17,687 | 4.53788 | 1.51053 | 1.46654 | 0.1863 | 79.2 | -0.2645 | 0.095 | 0.3595 | 963.1408 | 0.178917 | -311.808153 | -311.801103 | -311.800159 | -311.839644 | 28.411 | C1CC1C12CC(C1)C2 | C1CC1C12CC(C1)C2 | true | C1CC1C12CC(C1)C2 | C1CC1C12CC(C1)C2 | 108.184 | 32.498 | 2.1965 | 0 | 0 |
54,372 | 3.21248 | 1.37445 | 1.27364 | 2.384 | 76.99 | -0.2397 | -0.0215 | 0.2182 | 1,068.1938 | 0.147581 | -401.904413 | -401.896398 | -401.895454 | -401.937639 | 30.038 | CC(=O)C12C3CC1CN23 | CC(=O)C12C3CC1N2C3 | false | CC(C)C12C3CC1C2C3 | C1C2CN3C1C23 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
72,829 | 2.70861 | 1.57863 | 1.26915 | 5.1478 | 71.36 | -0.2305 | 0.0133 | 0.2437 | 1,040.1378 | 0.149025 | -439.108704 | -439.100697 | -439.099752 | -439.141314 | 30.397 | CC12COC1C(=O)NC2 | CC12CNC(=O)C1OC2 | false | CC1CCC2(C)CCC12 | O=C1NCC2COC12 | 127.143 | 30.8567 | -0.4787 | 2 | 1 |
111,603 | 3.89788 | 1.1913 | 1.14407 | 0.4592 | 73.57 | -0.2433 | 0.064 | 0.3073 | 1,121.2194 | 0.161295 | -422.970531 | -422.963213 | -422.962269 | -423.002519 | 29.35 | OCC1C2CC3OC2C13 | OCC1C2CC3OC2C31 | false | CCC1C2CC3CC2C31 | C1C2CC3C1OC23 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
123,689 | 4.07257 | 1.5733 | 1.23051 | 2.4907 | 70.34 | -0.2357 | 0.0148 | 0.2505 | 956.8363 | 0.116466 | -416.808031 | -416.801815 | -416.800871 | -416.838492 | 25.21 | C1C2OC2C2=CNN=C12 | c1[nH]nc2c1C1OC1C2 | false | C1CC2CC3CC3C2C1 | c1[nH]nc2c1C1OC1C2 | 122.127 | 29.9057 | 0.4057 | 2 | 1 |
12,173 | 3.77843 | 1.37558 | 1.07348 | 0.6642 | 67.56 | -0.2551 | -0.0331 | 0.222 | 1,061.9619 | 0.127899 | -383.762021 | -383.753742 | -383.752798 | -383.795343 | 29.204 | CC1C(CC1=O)C=O | CC1C(=O)CC1C=O | false | CCC1CC(C)C1C | O=C1CCC1 | 112.128 | 28.342 | 0.4104 | 2 | 0 |
99,494 | 2.58211 | 1.06561 | 0.86791 | 2.1791 | 79.44 | -0.2212 | 0.0158 | 0.2369 | 1,416.6868 | 0.156825 | -419.155455 | -419.144975 | -419.144031 | -419.191437 | 37.071 | CNC(C#C)C(=N)OC | C#CC(NC)C(=N)OC | false | CCC(C)C(CC)CC | 126.159 | 36.4164 | -0.16873 | 3 | 2 | |
47,690 | 2.45487 | 1.84191 | 1.21768 | 2.7406 | 59.57 | -0.2889 | -0.0243 | 0.2645 | 976.8286 | 0.101318 | -510.987043 | -510.979526 | -510.978582 | -511.019991 | 27.082 | N=C1COCOC(=O)O1 | N=C1COCOC(=O)O1 | true | CC1CCCCC(C)C1 | N=C1COCOC(=O)O1 | 131.087 | 26.1117 | 0.10457 | 5 | 1 |
61,107 | 2.42666 | 1.25502 | 1.02451 | 1.6415 | 78.81 | -0.2618 | 0.0037 | 0.2655 | 1,195.7356 | 0.10645 | -383.36644 | -383.356342 | -383.355398 | -383.401139 | 36.924 | OC(CC#C)(C#C)C#C | C#CCC(O)(C#C)C#C | false | CCCC(C)(CC)CC | 118.135 | 36.0658 | 0.0072 | 1 | 1 | |
58,075 | 1.81951 | 1.45746 | 1.26811 | 0.948 | 82.93 | -0.2555 | 0.0267 | 0.2821 | 1,167.748 | 0.154333 | -385.821935 | -385.811338 | -385.810394 | -385.85662 | 39.842 | CC(O)C(C)(C#C)C#C | C#CC(C)(C#C)C(C)O | false | CCC(C)(CC)C(C)C | 122.167 | 37.4538 | 0.6399 | 1 | 1 | |
93,886 | 1.90422 | 1.6986 | 1.03099 | 2.3827 | 78.71 | -0.2422 | -0.0241 | 0.2181 | 1,220.698 | 0.18129 | -424.246716 | -424.237052 | -424.236107 | -424.281661 | 35.058 | CC1COC(C)C1C=O | CC1COC(C)C1C=O | true | CCC1C(C)CCC1C | C1CCOC1 | 128.171 | 34.132 | 0.8563 | 2 | 0 |
104,512 | 2.49968 | 1.15468 | 0.91129 | 4.9732 | 79.31 | -0.2757 | 0.0296 | 0.3053 | 1,342.583 | 0.168564 | -403.15723 | -403.147081 | -403.146137 | -403.192964 | 36.336 | CCC1(CC#N)OC1C | CCC1(CC#N)OC1C | true | CCCC1(CC)CC1C | C1CO1 | 125.171 | 33.799 | 1.46758 | 2 | 0 |
57,301 | 2.81362 | 1.09597 | 1.02143 | 3.3666 | 79.43 | -0.2447 | -0.0291 | 0.2155 | 1,308.7728 | 0.178949 | -424.224133 | -424.213771 | -424.212827 | -424.259764 | 37.647 | CC(C)(C)C(=O)C1CO1 | CC(C)(C)C(=O)C1CO1 | true | CC(C1CC1)C(C)(C)C | C1CO1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
96,145 | 2.49774 | 1.64626 | 1.24214 | 1.4129 | 77.49 | -0.2396 | 0.0763 | 0.3159 | 1,073.3651 | 0.184932 | -424.211783 | -424.20398 | -424.203035 | -424.243548 | 32.113 | OC1CCOC2CC1C2 | OC1CCOC2CC1C2 | true | CC1CCCC2CC1C2 | C1COC2CC(C1)C2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
65,709 | 3.27376 | 0.90671 | 0.86586 | 2.0483 | 74.74 | -0.2549 | -0.036 | 0.219 | 1,379.7651 | 0.144373 | -439.0904 | -439.080736 | -439.079792 | -439.125985 | 33.748 | CC1(CC=O)CN1C=O | CC1(CC=O)CN1C=O | true | CCCC1(C)CC1CC | C1CN1 | 127.143 | 31.856 | -0.1939 | 2 | 0 |
74,330 | 3.93774 | 0.90806 | 0.77597 | 0.3269 | 93.64 | -0.2246 | 0.0338 | 0.2584 | 1,554.1558 | 0.206474 | -351.166272 | -351.157083 | -351.156138 | -351.200526 | 35.21 | CC1=CC(CC1)C1CC1 | CC1=CC(C2CC2)CC1 | false | CC1CCC(C2CC2)C1 | C1=CC(C2CC2)CC1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
7,039 | 7.69719 | 0.83651 | 0.76157 | 3.877 | 75.38 | -0.2579 | -0.0516 | 0.2063 | 1,436.8596 | 0.10278 | -345.359916 | -345.350502 | -345.349558 | -345.397094 | 31.052 | CC#CC(=O)CC#C | C#CCC(=O)C#CC | false | CCCC(C)CCC | 106.124 | 31.907 | 0.6021 | 1 | 0 | |
14,020 | 5.29543 | 1.14246 | 1.06948 | 1.9712 | 72.18 | -0.2416 | 0.0618 | 0.3034 | 1,168.4669 | 0.165184 | -365.01487 | -365.00656 | -365.005616 | -365.048048 | 30.299 | CCC1NC11COC1 | CCC1NC12COC2 | false | CCC1CC12CCC2 | C1NC12COC2 | 113.16 | 30.7647 | 0.1372 | 2 | 1 |
65,001 | 1.89432 | 1.67139 | 1.04365 | 0.4598 | 86.3 | -0.2617 | 0.0316 | 0.2933 | 1,204.3553 | 0.155686 | -348.670145 | -348.66037 | -348.659426 | -348.704402 | 37.219 | CC1(CC1)C(C#C)C#C | C#CC(C#C)C1(C)CC1 | false | CCC(CC)C1(C)CC1 | C1CC1 | 118.179 | 38.497 | 1.6691 | 0 | 0 |
57,920 | 3.22455 | 0.90086 | 0.7707 | 4.8532 | 81.73 | -0.2424 | -0.0111 | 0.2312 | 1,561.3914 | 0.180609 | -420.463381 | -420.452509 | -420.451565 | -420.500478 | 38.235 | CC(C)C(=N)NC(C)=O | CC(=O)NC(=N)C(C)C | false | CC(C)CC(C)C(C)C | 128.175 | 36.3814 | 0.75577 | 2 | 2 | |
53,870 | 3.98457 | 0.81551 | 0.71591 | 1.688 | 72.16 | -0.2462 | -0.0604 | 0.1858 | 1,538.1755 | 0.132835 | -455.175365 | -455.165278 | -455.164334 | -455.212131 | 34.323 | CC(=O)C(=N)NCC=O | CC(=O)C(=N)NCC=O | true | CCCCC(C)C(C)C | 128.131 | 32.4744 | -0.65883 | 3 | 2 | |
2,846 | 4.36248 | 1.87604 | 1.49737 | 3.6373 | 62.48 | -0.2495 | 0.0036 | 0.2531 | 845.9068 | 0.136034 | -325.774769 | -325.767214 | -325.766269 | -325.80665 | 26.609 | CCC1CN1C=O | CCC1CN1C=O | true | CCC1CC1CC | C1CN1 | 99.133 | 26.849 | 0.237 | 1 | 0 |
133,834 | 3.2946 | 2.03985 | 1.84853 | 2.3551 | 67.14 | -0.2125 | -0.0262 | 0.1863 | 781.6557 | 0.11256 | -420.482004 | -420.475686 | -420.474742 | -420.512158 | 26.498 | OC12C3C1C1=CC2OC31 | OC12C3C=C4C(O3)C1C42 | false | CC12C3CC4C(C3)C1C42 | C1=C2C3OC1C1C2C31 | 122.123 | 28.6738 | -0.3155 | 2 | 1 |
39,972 | 3.44315 | 1.52778 | 1.37607 | 0.256 | 84.92 | -0.2465 | 0.0903 | 0.3367 | 1,027.9638 | 0.185449 | -349.923018 | -349.915979 | -349.915035 | -349.954138 | 30.057 | C1CC11CC2C3CC1C23 | C1C2C3CC4(CC4)C1C23 | false | C1C2C3CC4(CC4)C1C23 | C1C2C3CC4(CC4)C1C23 | 120.195 | 34.861 | 2.0524 | 0 | 0 |
14,053 | 4.53466 | 1.57967 | 1.47162 | 2.7231 | 67.14 | -0.244 | 0.0677 | 0.3116 | 914.7529 | 0.155127 | -384.925144 | -384.917928 | -384.916984 | -384.957197 | 26.995 | C1OCC11CCCO1 | C1COC2(C1)COC2 | false | C1CCC2(C1)CCC2 | C1COC2(C1)COC2 | 114.144 | 28.736 | 0.5658 | 2 | 0 |
34,202 | 3.8346 | 1.39743 | 1.22983 | 4.3879 | 79.92 | -0.2829 | 0.0214 | 0.3043 | 1,035.3322 | 0.150244 | -364.792922 | -364.785946 | -364.785002 | -364.824123 | 28.342 | N#CC12CC3CC(C1)C23 | N#CC12CC3CC(C1)C32 | false | CCC12CC3CC(C1)C32 | C1C2CC3CC1C23 | 119.167 | 32.367 | 1.55608 | 1 | 0 |
56,980 | 2.8884 | 1.24855 | 0.98125 | 4.5021 | 75.37 | -0.2685 | 0.0374 | 0.3059 | 1,212.5191 | 0.147181 | -401.926173 | -401.917657 | -401.916712 | -401.959694 | 31.602 | CC(C#N)C1CC2OC12 | CC(C#N)C1CC2OC21 | false | CCC(C)C1CC2CC21 | C1CC2OC12 | 123.155 | 31.545 | 0.93338 | 2 | 0 |
18,178 | 4.98565 | 1.61498 | 1.3145 | 4.7076 | 65.58 | -0.2693 | -0.0579 | 0.2114 | 877.6296 | 0.096696 | -361.465398 | -361.459114 | -361.45817 | -361.495902 | 23.69 | N#CC1=CCC2OC12 | N#CC1=CCC2OC12 | true | CCC1CCC2CC12 | C1=CC2OC2C1 | 107.112 | 26.974 | 0.60748 | 2 | 0 |
122,847 | 7.00482 | 0.51524 | 0.48576 | 1.0697 | 74.29 | -0.2488 | 0.0669 | 0.3156 | 2,224.7646 | 0.168901 | -477.458702 | -477.447432 | -477.446487 | -477.497291 | 37.239 | CNC(=O)OCCCO | CNC(=O)OCCCO | true | CCCCCC(C)CC | 133.147 | 32.1105 | -0.2752 | 3 | 2 | |
120,776 | 3.42413 | 0.76288 | 0.6796 | 1.6717 | 84.59 | -0.2322 | 0.0817 | 0.3139 | 1,713.5489 | 0.193282 | -404.292058 | -404.282213 | -404.281268 | -404.327733 | 36.034 | OCCC1CC1N1CC1 | OCCC1CC1N1CC1 | true | CCCC1CC1C1CC1 | C1CC1N1CC1 | 127.187 | 35.1708 | 0.0729 | 2 | 1 |
50,664 | 2.23031 | 1.60788 | 1.08692 | 2.3926 | 76.32 | -0.2392 | -0.0212 | 0.218 | 1,141.0274 | 0.158949 | -423.02508 | -423.016647 | -423.015703 | -423.059105 | 31.525 | O=CC1CCOC11CC1 | O=CC1CCOC12CC2 | false | CCC1CCCC12CC2 | C1COC2(C1)CC2 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
25,838 | 3.82649 | 1.28013 | 0.96488 | 2.8167 | 75.48 | -0.2458 | -0.0793 | 0.1665 | 1,154.9326 | 0.113689 | -416.876823 | -416.869135 | -416.868191 | -416.90963 | 27.841 | CC(=O)C1=NC=CN=C1 | CC(=O)c1cnccn1 | false | CC(C)C1CCCCC1 | c1cnccn1 | 122.127 | 32.0365 | 0.6792 | 3 | 0 |
129,616 | 3.17763 | 1.27199 | 0.97615 | 1.9765 | 71.81 | -0.207 | 0.0069 | 0.2139 | 1,150.7029 | 0.114851 | -413.014816 | -413.006453 | -413.005509 | -413.048453 | 30.204 | NC1=C(CC#N)NN=C1 | N#CCc1[nH]ncc1N | false | CCCC1CCCC1C | c1cn[nH]c1 | 122.131 | 32.3171 | 0.05798 | 3 | 2 |
5,680 | 5.09435 | 2.17728 | 1.5398 | 1.5445 | 74.22 | -0.1989 | -0.0004 | 0.1986 | 787.2227 | 0.122214 | -325.569996 | -325.56418 | -325.563236 | -325.599618 | 23.747 | C1C=CN2C=CC=C12 | C1=Cn2cccc2C1 | false | C1CC2CCCC2C1 | C1=Cn2cccc2C1 | 105.14 | 33.466 | 1.5149 | 1 | 0 |
119,125 | 2.35908 | 1.22743 | 0.91492 | 3.517 | 80.33 | -0.2393 | -0.0068 | 0.2325 | 1,351.1729 | 0.179804 | -424.226925 | -424.216711 | -424.215767 | -424.262605 | 36.752 | COCC1(CC1)C(C)=O | COCC1(C(C)=O)CC1 | false | CCCC1(C(C)C)CC1 | C1CC1 | 128.171 | 34.224 | 1.002 | 2 | 0 |
20,324 | 6.04094 | 1.29705 | 1.13409 | 2.5771 | 64.22 | -0.2669 | -0.0137 | 0.2532 | 993.0118 | 0.095161 | -361.421908 | -361.414905 | -361.413961 | -361.45398 | 25.404 | C#CCC1=NOC=C1 | C#CCc1ccon1 | false | CCCC1CCCC1 | c1cnoc1 | 107.112 | 29.04 | 0.8503 | 2 | 0 |
44,570 | 2.88689 | 1.66719 | 1.49469 | 3.497 | 70.44 | -0.2284 | -0.0323 | 0.1961 | 937.6123 | 0.136821 | -421.811818 | -421.804879 | -421.803934 | -421.843187 | 27.93 | O=C1CC2C3CC3OC12 | O=C1CC2C1OC1CC12 | false | CC1CC2C1CC1CC12 | O=C1CC2C1OC1CC12 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
32,907 | 4.24249 | 0.79063 | 0.6995 | 0.8187 | 83.67 | -0.1739 | 0.061 | 0.2349 | 1,649.0217 | 0.170933 | -403.192499 | -403.182871 | -403.181927 | -403.227574 | 35.5 | CCCC1=CC=C(O)N1 | CCCc1ccc(O)[nH]1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 125.171 | 36.4525 | 1.6728 | 1 | 2 |
55,515 | 3.4758 | 1.00101 | 0.78097 | 2.8624 | 65.07 | -0.2489 | -0.0612 | 0.1877 | 1,382.4071 | 0.111202 | -491.1811 | -491.171608 | -491.170664 | -491.216489 | 32.754 | CC(=O)NC(=O)C(N)=O | CC(=O)NC(=O)C(N)=O | true | CC(C)CC(C)C(C)C | 130.103 | 28.0181 | -1.8656 | 3 | 2 | |
50,876 | 6.86647 | 0.62445 | 0.57641 | 4.1755 | 77.62 | -0.2541 | -0.0251 | 0.229 | 1,816.9253 | 0.134371 | -418.009148 | -417.999427 | -417.998483 | -418.044999 | 34.058 | N=C(CCC#C)NC=O | C#CCCC(=N)NC=O | false | CCCCC(C)CCC | 124.143 | 34.9934 | 0.12307 | 2 | 2 | |
96,180 | 2.22316 | 1.77523 | 1.13203 | 1.8854 | 76.85 | -0.2341 | 0.066 | 0.3001 | 1,124.5889 | 0.184623 | -424.210391 | -424.20226 | -424.201316 | -424.243044 | 31.673 | CC1COCC2OCC12 | CC1COCC2OCC12 | true | CC1CCCC2CCC12 | C1CC2COC2CO1 | 128.171 | 33.213 | 0.6677 | 2 | 0 |
107,723 | 3.64219 | 1.13158 | 1.06124 | 0.2788 | 89.98 | -0.2363 | 0.0939 | 0.3303 | 1,290.0041 | 0.205583 | -351.121771 | -351.112846 | -351.111902 | -351.15497 | 35.413 | CCC12CC3(C)CC1C23 | CCC12CC3(C)CC1C32 | false | CCC12CC3(C)CC1C32 | C1C2CC3C1C23 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
71,885 | 2.89834 | 1.65032 | 1.29453 | 1.6637 | 82.17 | -0.2332 | 0.0801 | 0.3133 | 1,066.1933 | 0.182105 | -387.060178 | -387.052074 | -387.051129 | -387.092031 | 33.075 | CC12CC3OC(C)(C1)C23 | CC12CC3OC(C)(C1)C32 | false | CC12CC3CC(C)(C1)C32 | C1C2CC3OC1C23 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
108,893 | 3.10862 | 0.98022 | 0.78445 | 5.6929 | 79.29 | -0.2511 | 0.0081 | 0.2592 | 1,425.4827 | 0.147973 | -401.973063 | -401.96408 | -401.963136 | -402.007371 | 32.391 | OCC1=CC(CC1)C#N | N#CC1C=C(CO)CC1 | false | CCC1CCC(CC)C1 | C1=CCCC1 | 123.155 | 33.5058 | 0.83868 | 2 | 1 |
43,228 | 2.32276 | 1.88359 | 1.80797 | 1.8769 | 72.18 | -0.2416 | -0.0107 | 0.2309 | 890.0417 | 0.138499 | -421.845326 | -421.838527 | -421.837583 | -421.876289 | 27.464 | O=C1C2COCC1C=C2 | O=C1C2C=CC1COC2 | false | CC1C2CCCC1CC2 | O=C1C2C=CC1COC2 | 124.139 | 31.946 | 0.3879 | 2 | 0 |
125,196 | 3.22401 | 1.52942 | 1.06485 | 3.8865 | 76.45 | -0.2012 | 0.0005 | 0.2017 | 1,107.2425 | 0.138167 | -418.00258 | -417.994876 | -417.993932 | -418.035019 | 29.04 | CC1=C2NCCC2=NO1 | Cc1onc2c1NCC2 | false | CC1CCC2CCCC12 | c1onc2c1NCC2 | 124.143 | 33.4337 | 0.95102 | 3 | 1 |
24,822 | 3.0469 | 1.50587 | 1.00779 | 3.6962 | 76.06 | -0.2411 | -0.0452 | 0.1959 | 1,077.7506 | 0.089446 | -419.436308 | -419.428957 | -419.428012 | -419.468252 | 27.715 | O=C1C=COC=C1C#C | C#Cc1coccc1=O | false | CCC1CCCCC1C | O=c1ccocc1 | 120.107 | 32.913 | 0.6211 | 2 | 0 |
92,197 | 3.23034 | 1.60175 | 1.35512 | 1.5608 | 79.04 | -0.2203 | 0.0744 | 0.2946 | 1,013.8273 | 0.172594 | -403.061498 | -403.05424 | -403.053295 | -403.092734 | 30.199 | CN1CC2OC3CC12C3 | CN1CC2OC3CC21C3 | false | CC1CC2CC3CC12C3 | C1NC23CC(C2)OC13 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
33,867 | 4.22396 | 1.30192 | 1.15954 | 6.2273 | 72.51 | -0.2606 | 0.0179 | 0.2784 | 1,040.3766 | 0.127511 | -396.89873 | -396.891837 | -396.890893 | -396.92995 | 27.471 | N#CC12CC3NC3C1N2 | N#CC12CC3NC3C1N2 | true | CCC12CC3CC3C1C2 | C1C2NC2C2NC12 | 121.143 | 30.5964 | -1.03532 | 3 | 2 |
61,086 | 3.63535 | 0.80553 | 0.66484 | 2.9612 | 76.78 | -0.2658 | -0.0294 | 0.2364 | 1,583.3899 | 0.123307 | -434.105324 | -434.095825 | -434.094881 | -434.140635 | 32.224 | CN(C=O)C=NCC#N | CN(C=O)C=NCC#N | true | CCCCCC(C)CC | 125.131 | 32.799 | -0.37352 | 3 | 0 | |
54,779 | 3.57311 | 1.26416 | 1.13706 | 2.4524 | 79.77 | -0.2251 | -0.0197 | 0.2054 | 1,136.3265 | 0.159289 | -385.873094 | -385.865036 | -385.864092 | -385.906258 | 31.113 | CC(=O)C1C2CC1C=C2 | CC(=O)C1C2C=CC1C2 | false | CC(C)C1C2CCC1C2 | C1=CC2CC1C2 | 122.167 | 34.908 | 1.3975 | 1 | 0 |
62,739 | 2.52722 | 1.54278 | 1.25033 | 3.4899 | 72.33 | -0.2436 | 0.0019 | 0.2455 | 1,070.6177 | 0.146039 | -439.083295 | -439.074218 | -439.073274 | -439.116436 | 34.274 | CC1(C)C2OC(=O)C12N | CC1(C)C2OC(=O)C21N | false | CC1CC2C(C)(C)C12C | O=C1OC2CC12 | 127.143 | 30.5794 | -0.3509 | 3 | 1 |
96,926 | 2.39461 | 1.36866 | 1.12262 | 2.0733 | 83.04 | -0.2441 | 0.0267 | 0.2708 | 1,220.3747 | 0.168866 | -403.126587 | -403.116846 | -403.115902 | -403.161151 | 35.217 | CN=C1OC2C(C)C12C | CN=C1OC2C(C)C12C | true | CCC1CC2C(C)C12C | N=C1OC2CC12 | 125.171 | 35.503 | 1.0695 | 2 | 0 |
128,453 | 4.65364 | 1.14612 | 0.925 | 0.0627 | 70.44 | -0.2587 | -0.0286 | 0.2301 | 1,209.1719 | 0.113797 | -453.995582 | -453.987624 | -453.98668 | -454.028842 | 28.009 | COC(=O)N1C=CC=N1 | COC(=O)n1cccn1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 126.115 | 30.03 | 0.4976 | 4 | 0 |
56,331 | 7.23069 | 0.48521 | 0.46289 | 6.4495 | 76.24 | -0.2526 | 0.0234 | 0.2761 | 2,262.5228 | 0.157054 | -456.376035 | -456.364933 | -456.363988 | -456.416019 | 36.165 | NC(=O)CCCOC=N | N=COCCCC(N)=O | false | CCCCCCC(C)C | 130.147 | 33.1641 | -0.12443 | 3 | 2 | |
57,306 | 2.66813 | 1.28183 | 1.10625 | 2.0266 | 76.3 | -0.2404 | -0.0007 | 0.2396 | 1,205.7822 | 0.16801 | -440.287984 | -440.277873 | -440.276929 | -440.3231 | 37.049 | CC(C)(O)C(=O)N1CC1 | CC(C)(O)C(=O)N1CC1 | true | CC(C1CC1)C(C)(C)C | C1CN1 | 129.159 | 32.8778 | -0.4005 | 2 | 1 |
32,493 | 6.5017 | 0.81747 | 0.7353 | 3.7369 | 73.94 | -0.2464 | -0.0611 | 0.1853 | 1,447.765 | 0.112349 | -457.794507 | -457.786289 | -457.785345 | -457.828053 | 29.249 | OCC1=COC(C=O)=C1 | O=Cc1cc(CO)co1 | false | CCC1CCC(CC)C1 | c1ccoc1 | 126.111 | 30.0183 | 0.5844 | 3 | 1 |
98,767 | 3.96557 | 1.09834 | 0.95136 | 3.5253 | 77.53 | -0.2269 | 0.0576 | 0.2844 | 1,279.7912 | 0.159731 | -419.201484 | -419.192512 | -419.191568 | -419.235861 | 32.557 | CNC(=O)N1CC2CC12 | CNC(=O)N1CC2CC21 | false | CCC(C)C1CC2CC21 | C1NC2CC12 | 126.159 | 33.0567 | 0.0299 | 1 | 1 |
118,706 | 3.12756 | 1.17651 | 1.00088 | 0.9573 | 86.59 | -0.2462 | 0.091 | 0.3372 | 1,313.8889 | 0.205054 | -388.236119 | -388.226775 | -388.225831 | -388.270621 | 35.808 | CCOC1(C)C2CC1C2 | CCOC1(C)C2CC1C2 | true | CCCC1(C)C2CC1C2 | C1C2CC1C2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
123,164 | 7.02342 | 0.44904 | 0.43797 | 0.8386 | 91.68 | -0.2478 | 0.0913 | 0.3391 | 2,592.3805 | 0.227379 | -389.477376 | -389.466314 | -389.46537 | -389.515174 | 39.154 | CCOCCCC1CC1 | CCOCCCC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 128.215 | 38.451 | 2.2131 | 1 | 0 |
26,247 | 3.38277 | 1.07707 | 0.97908 | 1.6209 | 81.22 | -0.1785 | 0.0401 | 0.2186 | 1,299.8426 | 0.158808 | -419.220299 | -419.210801 | -419.209857 | -419.25494 | 34.76 | CN(C)C1=CC=C(N)O1 | CN(C)c1ccc(N)o1 | false | CC1CCC(C(C)C)C1 | c1ccoc1 | 126.159 | 37.4474 | 0.9278 | 3 | 1 |
111,000 | 2.54567 | 1.42665 | 1.11375 | 1.4846 | 78.02 | -0.2404 | 0.0761 | 0.3165 | 1,175.6723 | 0.182702 | -424.20963 | -424.200846 | -424.199902 | -424.242787 | 34.093 | CC12CCC(O1)C2CO | CC12CCC(O1)C2CO | true | CCC1C2CCC1(C)C2 | C1CC2CC1O2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
107,357 | 3.1398 | 1.30393 | 1.05029 | 4.682 | 71.82 | -0.2505 | 0.0478 | 0.2984 | 1,170.993 | 0.148001 | -439.127443 | -439.11917 | -439.118226 | -439.160402 | 31.53 | CCC12CC1NC(=O)O2 | CCC12CC1NC(=O)O2 | true | CCC12CC(C)CC1C2 | O=C1NC2CC2O1 | 127.143 | 31.0437 | 0.6473 | 2 | 1 |
71,621 | 2.91828 | 1.72398 | 1.58971 | 1.6485 | 73.39 | -0.2389 | 0.0735 | 0.3123 | 927.2521 | 0.162133 | -423.01674 | -423.009912 | -423.008968 | -423.047471 | 28.942 | OC12CC3C1COC3C2 | OC12CC3OCC1C3C2 | false | CC12CC3CCC1C3C2 | C1C2CC3C1OCC23 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
85,755 | 3.2394 | 1.1872 | 1.01024 | 1.3348 | 80.66 | -0.2513 | 0.0525 | 0.3038 | 1,209.5297 | 0.159463 | -385.851602 | -385.843149 | -385.842205 | -385.884497 | 33.242 | OC1CC(C#C)C2CC12 | C#CC1CC(O)C2CC12 | false | CCC1CC(C)C2CC12 | C1CC2CC2C1 | 122.167 | 34.5438 | 0.6365 | 1 | 1 |
107,680 | 3.03882 | 1.23919 | 1.04157 | 0.6298 | 77.91 | -0.241 | 0.0737 | 0.3147 | 1,213.0216 | 0.183856 | -424.211926 | -424.203389 | -424.202445 | -424.244945 | 33.427 | OCC12CC1OCCC2 | OCC12CCCOC1C2 | false | CCC12CCCCC1C2 | C1COC2CC2C1 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
85,783 | 3.11948 | 1.21839 | 0.92441 | 2.628 | 68.74 | -0.2582 | -0.0138 | 0.2445 | 1,210.8973 | 0.12448 | -471.231249 | -471.222253 | -471.221309 | -471.265532 | 32.29 | NC(=O)N1CC(O)C1=N | N=C1C(O)CN1C(N)=O | false | CC(C)C1CC(C)C1C | N=C1CCN1 | 129.119 | 30.0229 | -1.28113 | 3 | 3 |
90,259 | 3.37559 | 1.45987 | 1.21654 | 1.4359 | 82.02 | -0.2246 | 0.0785 | 0.3032 | 1,101.994 | 0.183295 | -387.049041 | -387.041122 | -387.040177 | -387.081314 | 31.88 | CC1OC23CCC2CC13 | CC1OC23CCC2CC13 | true | CC1CC23CCC2CC13 | C1CC23OCC2CC13 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
41,065 | 4.10916 | 1.88051 | 1.67115 | 1.5383 | 73.51 | -0.2167 | 0.0645 | 0.2811 | 835.905 | 0.138679 | -380.72636 | -380.720645 | -380.719701 | -380.756022 | 25.035 | C1CC23C4C5C(C2N45)N13 | C1CC23C4C5C(C2N54)N13 | false | C1CC23C1C1C4C(C42)C13 | C1CC23C4C5C(C2N54)N13 | 120.155 | 31.045 | -0.7383 | 2 | 0 |
25,923 | 2.69292 | 1.62179 | 1.02501 | 3.1339 | 76.43 | -0.233 | -0.0395 | 0.1935 | 1,128.9407 | 0.136138 | -418.083545 | -418.075087 | -418.074142 | -418.116783 | 31.186 | CC(=O)N1C=CN=C1C | CC(=O)n1ccnc1C | false | CC(C)C1CCCC1C | c1c[nH]cn1 | 124.143 | 33.2645 | 0.85162 | 3 | 0 |
3,394 | 4.82608 | 2.35674 | 2.17684 | 2.4413 | 57.93 | -0.2426 | -0.0246 | 0.2179 | 658.3311 | 0.113219 | -324.546164 | -324.539845 | -324.538901 | -324.576233 | 23.629 | CC1C2N1CC2=O | CC1C2C(=O)CN12 | false | CC1CC2C(C)C12 | O=C1CN2CC12 | 97.117 | 24.963 | -0.3582 | 2 | 0 |
12,927 | 3.39763 | 1.6902 | 1.4001 | 1.1223 | 68.13 | -0.237 | 0.0821 | 0.3191 | 953.703 | 0.152641 | -384.891906 | -384.883665 | -384.882721 | -384.924358 | 30.599 | COC1C2CCC12O | COC1C2CCC21O | false | CCC1C2CCC12C | C1CC2CC12 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
127,064 | 5.54005 | 0.73402 | 0.67231 | 2.7142 | 75.05 | -0.2604 | -0.0086 | 0.2518 | 1,662.4721 | 0.146964 | -439.072031 | -439.063123 | -439.062179 | -439.107305 | 31.207 | CCOCC1=NOC=C1 | CCOCc1ccon1 | false | CCCCC1CCCC1 | c1cnoc1 | 127.143 | 31.833 | 1.2111 | 3 | 0 |
47,569 | 2.63365 | 1.59302 | 1.08653 | 3.604 | 72.8 | -0.2403 | 0.0261 | 0.2663 | 1,098.6879 | 0.150104 | -439.093692 | -439.085977 | -439.085033 | -439.126149 | 29.861 | O=C1COCC2CC2N1 | O=C1COCC2CC2N1 | true | CC1CCCC2CC2C1 | O=C1COCC2CC2N1 | 127.143 | 30.8567 | -0.4787 | 2 | 1 |
115,582 | 2.42509 | 1.01299 | 0.94413 | 1.3788 | 88.79 | -0.2592 | 0.0762 | 0.3354 | 1,456.1059 | 0.227589 | -389.483157 | -389.472416 | -389.471471 | -389.518575 | 40.33 | CCC1(C)CCC1CO | CCC1(C)CCC1CO | true | CCC1CCC1(C)CC | C1CCC1 | 128.215 | 38.2078 | 1.805 | 1 | 1 |
57,363 | 2.06208 | 1.56557 | 1.20472 | 4.9978 | 82.23 | -0.2696 | 0.0251 | 0.2947 | 1,156.5639 | 0.180828 | -383.264951 | -383.254963 | -383.254019 | -383.299352 | 37.848 | CC(C)(C)C1(CN1)C#N | CC(C)(C)C1(C#N)CN1 | false | CCC1(C(C)(C)C)CC1 | C1CN1 | 124.187 | 35.8017 | 0.89808 | 2 | 1 |
88,875 | 3.62176 | 1.09815 | 1.0136 | 0.7217 | 74.91 | -0.2234 | 0.0837 | 0.3071 | 1,244.0736 | 0.171624 | -440.241934 | -440.233264 | -440.232319 | -440.276008 | 31.819 | CN1CC1C1COCO1 | CN1CC1C1COCO1 | true | CC1CC1C1CCCC1 | C1OCC(C2CN2)O1 | 129.159 | 32.11 | -0.3267 | 3 | 0 |
24,718 | 4.2059 | 1.51676 | 1.30482 | 2.8808 | 74.53 | -0.2184 | 0.0235 | 0.2419 | 958.1857 | 0.128782 | -396.894229 | -396.887851 | -396.886907 | -396.925199 | 25.169 | C1NC2C1N1C=NC=C21 | c1ncn2c1C1NCC12 | false | C1CC2C(C1)C1CCC21 | c1ncn2c1C1NCC12 | 121.143 | 32.0077 | 0.0821 | 3 | 1 |
6,210 | 3.62899 | 1.58611 | 1.47706 | 1.5642 | 72.11 | -0.2373 | 0.0353 | 0.2727 | 977.7357 | 0.164357 | -365.106731 | -365.098084 | -365.09714 | -365.139852 | 31.959 | CC1=NCC(C)(C)O1 | CC1=NCC(C)(C)O1 | true | CC1CCC(C)(C)C1 | C1=NCCO1 | 113.16 | 33.14 | 1.2136 | 2 | 0 |
132,324 | 2.05775 | 1.81765 | 0.96513 | 5.1898 | 65.8 | -0.215 | -0.03 | 0.1851 | 1,089.7924 | 0.090565 | -494.085871 | -494.078689 | -494.077745 | -494.11764 | 27.599 | OC1=CC(F)=NC(=N)N1 | N=c1nc(F)cc(O)[nH]1 | false | CC1CC(C)CC(C)C1 | N=c1nccc[nH]1 | 129.094 | 26.0652 | -0.26613 | 3 | 3 |
63,059 | 3.12674 | 1.6226 | 1.38969 | 1.7499 | 80.55 | -0.236 | 0.0811 | 0.3171 | 1,018.8852 | 0.183705 | -387.051414 | -387.04379 | -387.042846 | -387.082858 | 31.814 | CC1(C)C2CC3OC2C13 | CC1(C)C2CC3OC2C31 | false | CC1(C)C2CC3CC2C31 | C1C2CC3C1OC23 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
23,148 | 2.05891 | 1.07575 | 0.75052 | 1.2217 | 79.28 | -0.245 | 0.0013 | 0.2462 | 1,546.2754 | 0.168344 | -440.22441 | -440.214318 | -440.213374 | -440.26026 | 36.112 | CCCC(=NO)C1CO1 | CCCC(=NO)C1CO1 | true | CCCC(CC)C1CC1 | C1CO1 | 129.159 | 33.8695 | 1.0155 | 3 | 1 |
36,729 | 5.39744 | 0.70754 | 0.66659 | 0.9205 | 77.57 | -0.2569 | 0.056 | 0.3129 | 1,662.159 | 0.158478 | -422.991372 | -422.982159 | -422.981215 | -423.026675 | 32.958 | C#CCCC1COCO1 | C#CCCC1COCO1 | true | CCCCC1CCCC1 | C1COCO1 | 126.155 | 33.759 | 0.7727 | 2 | 0 |
9,312 | 5.98075 | 0.87811 | 0.82146 | 3.6301 | 73.82 | -0.2547 | -0.0235 | 0.2312 | 1,408.5017 | 0.14017 | -363.862524 | -363.853073 | -363.852129 | -363.89838 | 32.669 | CCCNC(=O)C#C | C#CC(=O)NCCC | false | CCCCC(C)CC | 111.144 | 32.1337 | 0.1458 | 1 | 1 | |
74,974 | 2.55223 | 1.57774 | 1.56494 | 1.4165 | 82.68 | -0.2303 | 0.0233 | 0.2536 | 1,031.2806 | 0.185571 | -387.112618 | -387.104886 | -387.103942 | -387.144423 | 31.267 | CC1=CC2CCC1OC2 | CC1=CC2CCC1OC2 | true | CC1CC2CCC1CC2 | C1=CC2CCC1CO2 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
129,299 | 3.19563 | 1.44629 | 1.0519 | 3.6772 | 70.93 | -0.2235 | 0.0017 | 0.2252 | 1,099.6512 | 0.125334 | -434.038524 | -434.030863 | -434.029919 | -434.071511 | 28.611 | N=C1ON=CN1C1CC1 | N=c1oncn1C1CC1 | false | CC1CCCC1C1CC1 | N=c1oncn1C1CC1 | 125.131 | 28.6187 | 0.29047 | 4 | 1 |
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