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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5,261 | 6.9211 | 1.10641 | 0.96549 | 0.8289 | 71.41 | -0.1986 | 0.0535 | 0.2521 | 1,192.5662 | 0.142946 | -363.883475 | -363.875363 | -363.874419 | -363.91762 | 28.824 | COCC1=CNC=C1 | COCc1cc[nH]c1 | false | CCCC1CCCC1 | c1cc[nH]c1 | 111.144 | 31.5057 | 1.1611 | 1 | 1 |
813 | 4.61505 | 2.06552 | 1.51842 | 0.9638 | 57.41 | -0.2503 | -0.002 | 0.2483 | 780.2381 | 0.111986 | -361.65225 | -361.644826 | -361.643881 | -361.684083 | 26.249 | ON=C1CCC1O | ON=C1CCC1O | true | CCC1CCC1C | N=C1CCC1 | 101.105 | 24.4623 | -0.0287 | 3 | 2 |
69,763 | 3.00638 | 1.52843 | 1.28234 | 1.9672 | 68.47 | -0.2322 | -0.0349 | 0.1974 | 993.2268 | 0.123428 | -437.815909 | -437.808494 | -437.80755 | -437.847648 | 29.284 | OC12CC1N1CC(=O)C21 | O=C1CN2C3CC3(O)C12 | false | CC1CC2C3CC3(C)C12 | O=C1CN2C3CC3C12 | 125.127 | 28.8558 | -1.2433 | 3 | 1 |
50,481 | 4.37807 | 0.97037 | 0.87303 | 2.6783 | 76.62 | -0.2298 | -0.0387 | 0.1911 | 1,287.7396 | 0.111945 | -416.790045 | -416.781674 | -416.780729 | -416.823761 | 30.168 | O=CC1CNC(=N1)C#C | C#CC1=NC(C=O)CN1 | false | CCC1CCC(CC)C1 | C1=NCCN1 | 122.127 | 34.1227 | -0.8112 | 3 | 1 |
92,263 | 2.03749 | 1.85356 | 1.14933 | 0.246 | 91.19 | -0.2233 | 0.0327 | 0.256 | 1,175.6289 | 0.206962 | -351.172641 | -351.163899 | -351.162955 | -351.205725 | 34.648 | CC1CC2CC=C(C)C12 | CC1=CCC2CC(C)C12 | false | CC1CCC2CC(C)C12 | C1=CC2CCC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
49,060 | 2.72375 | 1.58999 | 1.28212 | 3.2025 | 77.29 | -0.222 | -0.0294 | 0.1927 | 1,032.3142 | 0.148324 | -401.939157 | -401.931377 | -401.930433 | -401.971857 | 29.55 | O=CC12CCN1CC=C2 | O=CC12C=CCN1CC2 | false | CCC12CCCC1CC2 | C1=CC2CCN2C1 | 123.155 | 34.125 | 0.1996 | 2 | 0 |
87,246 | 4.5626 | 0.75182 | 0.71852 | 4.2265 | 73.98 | -0.2683 | 0.01 | 0.2783 | 1,570.1246 | 0.156342 | -460.165341 | -460.155343 | -460.154398 | -460.201211 | 35.455 | CC1(COC=O)CC1O | CC1(COC=O)CC1O | true | CCCCC1(C)CC1C | C1CC1 | 130.143 | 30.7468 | -0.0697 | 3 | 1 |
56,503 | 2.60481 | 1.24798 | 1.04458 | 2.8742 | 77.93 | -0.2765 | 0.0131 | 0.2896 | 1,200.4388 | 0.143494 | -401.929131 | -401.918752 | -401.917808 | -401.963951 | 38.028 | CC(C#C)C(C)(O)C#N | C#CC(C)C(C)(O)C#N | false | CCC(C)C(C)(C)CC | 123.155 | 34.2338 | 0.53028 | 2 | 1 | |
56,404 | 4.04573 | 0.67371 | 0.61151 | 3.218 | 80.96 | -0.2508 | -0.0037 | 0.2471 | 1,772.4838 | 0.124546 | -396.86547 | -396.856042 | -396.855098 | -396.90195 | 32.647 | NC(C#N)C#CC1CN1 | N#CC(N)C#CC1CN1 | false | CCC(C)CCC1CC1 | C1CN1 | 121.143 | 33.1551 | -1.18752 | 3 | 2 |
11,515 | 4.98194 | 1.10451 | 0.96678 | 4.8756 | 69.32 | -0.2521 | 0.025 | 0.2772 | 1,181.8546 | 0.142528 | -360.010091 | -360.001602 | -360.000658 | -360.043596 | 30.388 | NC(CN1CC1)C#N | N#CC(N)CN1CC1 | false | CCC(C)CC1CC1 | C1CN1 | 111.148 | 30.0284 | -0.84712 | 3 | 1 |
36,816 | 11.0622 | 0.4552 | 0.44202 | 0.5291 | 85.26 | -0.2626 | 0.0477 | 0.3103 | 2,363.4584 | 0.155221 | -385.814285 | -385.803605 | -385.802661 | -385.851355 | 37.138 | C#CCCOCCC#C | C#CCCOCCC#C | true | CCCCCCCCC | 122.167 | 37.719 | 1.0496 | 1 | 0 | |
42,579 | 3.0075 | 2.11253 | 1.62331 | 3.1341 | 70.55 | -0.2423 | -0.0227 | 0.2197 | 837.3031 | 0.127317 | -400.7116 | -400.705702 | -400.704758 | -400.741701 | 24.813 | O=C1C2C3C4CC1C4N23 | O=C1C2CC3C2N2C1C32 | false | CC1C2CC3C2C2C1C32 | O=C1C2CC3C2N2C1C32 | 121.139 | 29.807 | -0.3598 | 2 | 0 |
73,359 | 2.50231 | 1.97744 | 1.61086 | 0.4301 | 76.89 | -0.2301 | 0.0872 | 0.3173 | 944.3864 | 0.173088 | -403.140095 | -403.132705 | -403.131761 | -403.171557 | 30.165 | CC12CCN3C(CO1)C23 | CC12CCN3C(CO1)C32 | false | CC12CCC3C(CC1)C32 | C1CN2C3COC1C32 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
712 | 7.96507 | 4.25305 | 4.06914 | 3.3094 | 44.98 | -0.2233 | 0.0552 | 0.2785 | 392.5089 | 0.085037 | -285.174014 | -285.169639 | -285.168695 | -285.20136 | 17.268 | N1C2C1C1OC21 | N1C2C1C1OC21 | true | C1C2C1C1CC21 | N1C2C1C1OC21 | 83.09 | 19.3727 | -0.8922 | 2 | 1 |
48,972 | 4.03923 | 1.40636 | 1.24898 | 3.2318 | 66.81 | -0.2297 | -0.0372 | 0.1924 | 982.5856 | 0.112241 | -457.718184 | -457.711246 | -457.710302 | -457.74972 | 26.495 | O=CC12OC3COC1C23 | O=CC12OC3COC1C32 | false | CCC12CC3CCC1C32 | C1OC2C3OC1C23 | 126.111 | 26.898 | -0.6485 | 3 | 0 |
54,802 | 2.62288 | 1.61615 | 1.08676 | 2.2788 | 71.27 | -0.2576 | -0.0267 | 0.2309 | 1,084.6551 | 0.123235 | -437.91427 | -437.905903 | -437.904959 | -437.948089 | 30.044 | CC(=O)N1C2CC2C1=O | CC(=O)N1C(=O)C2CC21 | false | CC(C)C1C(C)C2CC21 | O=C1NC2CC12 | 125.127 | 29.422 | -0.2364 | 2 | 0 |
31,634 | 3.60888 | 1.10494 | 0.89334 | 3.5336 | 72.54 | -0.1864 | 0.0443 | 0.2308 | 1,296.9542 | 0.135403 | -455.186578 | -455.177199 | -455.176255 | -455.221424 | 32.778 | COC1=CN(C)C(=O)N1 | COc1cn(C)c(=O)[nH]1 | false | CCC1CC(C)C(C)C1 | O=c1[nH]cc[nH]1 | 128.131 | 32.5857 | -0.278 | 3 | 1 |
115,793 | 3.17956 | 1.21594 | 1.0685 | 1.0195 | 81.45 | -0.2297 | 0.0777 | 0.3073 | 1,232.6385 | 0.195172 | -404.337398 | -404.328426 | -404.327482 | -404.370653 | 35.094 | CC12CN1C(CO)CC2 | CC12CCC(CO)N1C2 | false | CCC1CCC2(C)CC12 | C1CC2CN2C1 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
64,977 | 3.57617 | 0.9157 | 0.79352 | 4.154 | 77.26 | -0.2454 | -0.0276 | 0.2178 | 1,453.2902 | 0.15587 | -423.04536 | -423.035563 | -423.034619 | -423.081585 | 34.882 | CC1(CC1)C(=O)CC=O | CC1(C(=O)CC=O)CC1 | false | CCCC(C)C1(C)CC1 | C1CC1 | 126.155 | 33.029 | 0.9446 | 2 | 0 |
85,661 | 2.53722 | 1.23223 | 0.91547 | 4.0913 | 86.33 | -0.251 | 0.0074 | 0.2583 | 1,326.4 | 0.170934 | -366.057072 | -366.047812 | -366.046868 | -366.091175 | 34.39 | CC1CC(C#N)C(C)=C1 | CC1=CC(C)CC1C#N | false | CCC1CC(C)CC1C | C1=CCCC1 | 121.183 | 36.641 | 2.11228 | 1 | 0 |
69,453 | 2.81827 | 1.32986 | 1.26359 | 3.0496 | 75.43 | -0.2391 | -0.0246 | 0.2145 | 1,104.4768 | 0.158545 | -423.029343 | -423.020894 | -423.01995 | -423.062454 | 31.922 | CC12CC1C(OC2)C=O | CC12COC(C=O)C1C2 | false | CCC1CCC2(C)CC12 | C1OCC2CC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
104,696 | 2.51519 | 1.18315 | 0.96352 | 3.1066 | 79.1 | -0.2404 | -0.0192 | 0.2213 | 1,311.5936 | 0.179182 | -424.230568 | -424.22063 | -424.219685 | -424.265501 | 36.791 | CCC1(CC(=O)C1)OC | CCC1(OC)CC(=O)C1 | false | CCC1(CC)CC(C)C1 | O=C1CCC1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
69,346 | 2.63742 | 1.48075 | 1.15886 | 4.0906 | 76.47 | -0.2571 | 0.0127 | 0.2697 | 1,114.9873 | 0.145537 | -401.930208 | -401.921355 | -401.92041 | -401.963285 | 33.55 | CC12CC1C(C)(O2)C#N | CC1(C#N)OC2(C)CC12 | false | CCC1(C)CC2(C)CC12 | C1OC2CC12 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
68,652 | 4.00925 | 1.05665 | 0.97256 | 3.4575 | 81.28 | -0.2478 | 0.028 | 0.2758 | 1,280.5803 | 0.170811 | -403.136383 | -403.127542 | -403.126598 | -403.17049 | 33.459 | CC12CC(C1)(C2)NC=O | CC12CC(NC=O)(C1)C2 | false | CCCC12CC(C)(C1)C2 | C1C2CC1C2 | 125.171 | 33.8887 | 0.675 | 1 | 1 |
125,845 | 3.02019 | 1.53822 | 1.11535 | 3.9264 | 77.63 | -0.2507 | 0.0212 | 0.2719 | 1,102.9661 | 0.149458 | -398.126305 | -398.118213 | -398.117269 | -398.159163 | 29.996 | CC1C(C)C2=NC=NN12 | CC1c2ncnn2C1C | false | CC1C(C)C2CCCC12 | c1nc2n(n1)CC2 | 123.159 | 33.148 | 0.9562 | 3 | 0 |
106,819 | 2.45487 | 1.5394 | 1.15248 | 2.2579 | 78.2 | -0.2322 | 0.0828 | 0.315 | 1,150.7822 | 0.182115 | -424.215425 | -424.206383 | -424.205439 | -424.248735 | 35.01 | COC12CC1(O)CCC2 | COC12CCCC1(O)C2 | false | CCC12CCCC1(C)C2 | C1CC2CC2C1 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
60,726 | 3.39662 | 1.1238 | 0.84888 | 3.0571 | 65.23 | -0.2553 | -0.0717 | 0.1835 | 1,263.6595 | 0.111576 | -491.162568 | -491.153245 | -491.152301 | -491.198267 | 32.387 | CN(C=O)C(=O)C(N)=O | CN(C=O)C(=O)C(N)=O | true | CCC(C)C(C)C(C)C | 130.103 | 28.0284 | -1.9135 | 3 | 1 | |
116,463 | 2.7104 | 1.26082 | 1.01107 | 2.7509 | 74.89 | -0.2471 | 0.0747 | 0.3218 | 1,248.475 | 0.183113 | -461.352955 | -461.343926 | -461.342981 | -461.38667 | 34.19 | COC1CCOCC1O | COC1CCOCC1O | true | CCC1CCCCC1C | C1CCOCC1 | 132.159 | 32.2398 | -0.2174 | 3 | 1 |
126,018 | 3.05139 | 1.57958 | 1.08851 | 2.1206 | 78.17 | -0.1901 | 0.0308 | 0.2209 | 1,096.3312 | 0.151534 | -398.148426 | -398.140767 | -398.139823 | -398.180365 | 29.932 | CC1CNC2=NNC=C12 | CC1CNc2n[nH]cc21 | false | CC1CCC2CCCC12 | c1[nH]nc2c1CCN2 | 123.159 | 35.4924 | 0.9387 | 2 | 2 |
103,698 | 2.29483 | 1.37477 | 0.99532 | 1.8578 | 78.4 | -0.2579 | 0.022 | 0.2799 | 1,239.7008 | 0.154779 | -422.975936 | -422.965587 | -422.964643 | -423.01087 | 38.045 | CC1(CO)OC1(C)C#C | C#CC1(C)OC1(C)CO | false | CCC1(C)CC1(C)CC | C1CO1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
28,648 | 5.79628 | 1.013 | 0.86289 | 3.799 | 90.24 | -0.2081 | -0.0261 | 0.182 | 1,271.4994 | 0.113906 | -379.698302 | -379.690507 | -379.689563 | -379.730305 | 30.405 | NC1=CN=C(C=C1)C#C | C#Cc1ccc(N)cn1 | false | CCC1CCC(C)CC1 | c1ccncc1 | 118.139 | 36.5844 | 0.6451 | 2 | 1 |
111,049 | 2.85757 | 1.17784 | 0.98842 | 1.6559 | 73.33 | -0.2365 | -0.0433 | 0.1932 | 1,220.5567 | 0.147402 | -438.996194 | -438.987721 | -438.986777 | -439.030175 | 31.208 | OCC1N2CC1(C2)C=O | O=CC12CN(C1)C2CO | false | CCC1C2CC1(CC)C2 | C1C2CN1C2 | 127.143 | 30.9438 | -1.1382 | 3 | 1 |
30,986 | 3.30001 | 1.20272 | 0.90723 | 3.5004 | 70.33 | -0.1749 | 0.0336 | 0.2085 | 1,227.2418 | 0.125115 | -471.215864 | -471.207112 | -471.206167 | -471.249183 | 32.671 | NC1=C(CO)NC(=N)O1 | N=c1[nH]c(CO)c(N)o1 | false | CCC1CC(C)CC1C | N=c1[nH]cco1 | 129.119 | 29.2486 | -0.83833 | 4 | 4 |
86,985 | 4.22852 | 0.6962 | 0.6679 | 4.9017 | 80.57 | -0.2589 | 0.0403 | 0.2992 | 1,717.6998 | 0.170244 | -403.160064 | -403.150539 | -403.149595 | -403.195614 | 34.152 | CC1CC(CCC#N)O1 | CC1CC(CCC#N)O1 | true | CCCCC1CC(C)C1 | C1COC1 | 125.171 | 33.799 | 1.46758 | 2 | 0 |
119,277 | 2.55729 | 0.82952 | 0.68173 | 1.1857 | 74.98 | -0.2597 | 0.0747 | 0.3344 | 1,669.8879 | 0.179987 | -461.326092 | -461.315392 | -461.314448 | -461.362948 | 37.64 | OCCC1(CCO)CO1 | OCCC1(CCO)CO1 | true | CCCC1(CCC)CC1 | C1CO1 | 132.159 | 32.0886 | -0.4798 | 3 | 2 |
49,320 | 2.42638 | 1.88782 | 1.06174 | 2.6054 | 68.54 | -0.2661 | -0.1042 | 0.1618 | 1,025.9918 | 0.090121 | -452.811836 | -452.804383 | -452.803438 | -452.84418 | 26.906 | N=CN1C(=O)C=CC1=O | N=CN1C(=O)C=CC1=O | true | CCC1C(C)CCC1C | O=C1C=CC(=O)N1 | 124.099 | 29.7767 | -0.48153 | 3 | 1 |
4,161 | 2.61063 | 1.80707 | 1.13007 | 2.0261 | 68.39 | -0.2484 | -0.0033 | 0.2451 | 1,036.252 | 0.14151 | -400.94272 | -400.934458 | -400.933514 | -400.975663 | 30.357 | OCC1CCC1=NO | OCC1CCC1=NO | true | CCC1CCC1CC | N=C1CCC1 | 115.132 | 29.0313 | 0.2189 | 3 | 2 |
93,248 | 2.81491 | 1.30212 | 0.93506 | 3.9795 | 71.73 | -0.2649 | -0.0019 | 0.263 | 1,246.2897 | 0.159752 | -460.210502 | -460.201843 | -460.200898 | -460.243778 | 32.792 | CC1COC(=O)C(O)C1 | CC1COC(=O)C(O)C1 | true | CC1CCC(C)C(C)C1 | O=C1CCCCO1 | 130.143 | 30.7468 | -0.0697 | 3 | 1 |
125,637 | 5.27889 | 0.87161 | 0.76008 | 2.2338 | 75.67 | -0.2331 | -0.0027 | 0.2303 | 1,451.2597 | 0.124735 | -434.085282 | -434.076655 | -434.075711 | -434.11942 | 30.625 | CC1=NNC(OC=N)=C1 | Cc1cc(OC=N)[nH]n1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 125.131 | 32.7364 | 0.70399 | 3 | 2 |
65,524 | 3.76704 | 1.18082 | 1.14731 | 1.845 | 74.82 | -0.245 | 0.0772 | 0.3221 | 1,144.1351 | 0.158727 | -422.970057 | -422.962007 | -422.961063 | -423.002619 | 31.971 | OC1(CC2OC12)C1CC1 | OC1(C2CC2)CC2OC21 | false | CC1(C2CC2)CC2CC21 | C1CC1C1CC2OC21 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
100,310 | 2.21594 | 1.29136 | 1.11322 | 2.831 | 80.91 | -0.2546 | 0.0752 | 0.3298 | 1,262.5661 | 0.204119 | -425.405631 | -425.395312 | -425.394368 | -425.440712 | 38.718 | CCC(C)(CO)C1CO1 | CCC(C)(CO)C1CO1 | true | CCC(C)(CC)C1CC1 | C1CO1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
79,435 | 2.82383 | 1.71146 | 1.32682 | 3.1873 | 78.97 | -0.2285 | -0.0008 | 0.2276 | 1,014.2756 | 0.161126 | -385.877448 | -385.870296 | -385.869351 | -385.908724 | 29.283 | CC1C2C3CC2C(=O)C13 | CC1C2C(=O)C3CC2C31 | false | CC1C2CC3C1C(C)C23 | O=C1C2CC3C1CC23 | 122.167 | 32.748 | 1.0873 | 1 | 0 |
109,132 | 4.07225 | 1.01441 | 0.87706 | 1.9415 | 74.22 | -0.2346 | -0.032 | 0.2026 | 1,337.8086 | 0.146805 | -439.120354 | -439.111304 | -439.110359 | -439.155816 | 31.976 | CCC1=NCC(=O)CO1 | CCC1=NCC(=O)CO1 | true | CCC1CCC(C)CC1 | O=C1CN=COC1 | 127.143 | 33.552 | 0.3942 | 3 | 0 |
14,330 | 4.44001 | 1.85868 | 1.57135 | 5.1022 | 60.59 | -0.2407 | 0.0166 | 0.2573 | 813.0746 | 0.121225 | -399.820738 | -399.814444 | -399.8135 | -399.851404 | 24.175 | O=C1CC2NCC2O1 | O=C1CC2NCC2O1 | true | CC1CC2CCC2C1 | O=C1CC2NCC2O1 | 113.116 | 26.2877 | -0.7263 | 3 | 1 |
42,058 | 2.57174 | 1.57182 | 1.04554 | 1.1505 | 93.38 | -0.2077 | -0.0358 | 0.1719 | 1,157.2212 | 0.161512 | -348.731848 | -348.723779 | -348.722834 | -348.764238 | 31.568 | C1CC=CC=CC#CC1 | C1#CCCCC=CC=C1 | false | C1CCCCCCCC1 | C1#CCCCC=CC=C1 | 118.179 | 39.907 | 2.2861 | 0 | 0 |
124,544 | 2.49584 | 1.28449 | 1.04663 | 0.4995 | 80.72 | -0.246 | 0.0043 | 0.2504 | 1,256.4096 | 0.171391 | -399.3563 | -399.346664 | -399.34572 | -399.392091 | 34.543 | CC(C)C1=NNN=C1C | Cc1n[nH]nc1C(C)C | false | CC(C)C1CCCC1C | c1cn[nH]n1 | 125.175 | 35.2087 | 1.23652 | 2 | 1 |
97,206 | 2.28056 | 1.50438 | 1.13358 | 2.1299 | 77.76 | -0.253 | 0.0247 | 0.2777 | 1,176.1627 | 0.170049 | -440.309552 | -440.3 | -440.299056 | -440.343929 | 35.194 | CN=C1OCCC1(C)O | CN=C1OCCC1(C)O | true | CCC1CCCC1(C)C | N=C1CCCO1 | 129.159 | 34.5518 | 0.186 | 3 | 1 |
2,851 | 5.87951 | 1.42621 | 1.24696 | 2.6127 | 59.3 | -0.2483 | -0.0195 | 0.2288 | 926.6322 | 0.123723 | -345.64189 | -345.634288 | -345.633344 | -345.674029 | 26.593 | OCC1CC1C=O | O=CC1CC1CO | false | CCC1CC1CC | C1CC1 | 100.117 | 24.7468 | -0.1863 | 2 | 1 |
15,833 | 2.9326 | 1.34296 | 1.04672 | 1.0755 | 79.12 | -0.2468 | 0.0866 | 0.3334 | 1,236.7156 | 0.198619 | -350.192401 | -350.182736 | -350.181791 | -350.227372 | 35.009 | CCOC(C)C1CC1 | CCOC(C)C1CC1 | true | CCCC(C)C1CC1 | C1CC1 | 114.188 | 33.812 | 1.8214 | 1 | 0 |
78,025 | 2.32031 | 1.46828 | 1.2511 | 1.319 | 85.34 | -0.2217 | 0.0795 | 0.3012 | 1,182.5233 | 0.205333 | -388.29139 | -388.281753 | -388.280809 | -388.325221 | 36.75 | CC1C2C(C)COC12C | CC1COC2(C)C(C)C12 | false | CC1CCC2(C)C(C)C12 | C1CC2CC2O1 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
14,121 | 3.91449 | 1.79985 | 1.4179 | 13.1766 | 62.61 | -0.1795 | -0.0181 | 0.1614 | 863.1813 | 0.119887 | -399.730154 | -399.723043 | -399.722099 | -399.761907 | 26.27 | [O-]C(=O)C12CC1[NH2+]C2 | O=C([O-])C12C[NH2+]C1C2 | false | CC(C)C12CCC1C2 | C1[NH2+]C2CC12 | 113.116 | 22.6374 | -2.928 | 2 | 1 |
33,394 | 2.30618 | 1.36055 | 1.01213 | 0.9112 | 83.49 | -0.2245 | 0.023 | 0.2476 | 1,224.7725 | 0.145428 | -364.703909 | -364.694673 | -364.693729 | -364.738094 | 34.267 | C#CC(C#C)N1CCC1 | C#CC(C#C)N1CCC1 | true | CCC(CC)C1CCC1 | C1CNC1 | 119.167 | 37.644 | 0.3271 | 1 | 0 |
94,131 | 1.92158 | 1.62256 | 1.24688 | 4.5393 | 75.35 | -0.2827 | -0.0243 | 0.2584 | 1,093.9434 | 0.121803 | -400.699484 | -400.690347 | -400.689403 | -400.734017 | 32.795 | CC1COC1(C#C)C#N | C#CC1(C#N)OCC1C | false | CCC1(CC)CCC1C | C1COC1 | 121.139 | 32.293 | 0.54828 | 2 | 0 |
75,001 | 3.1979 | 1.52248 | 1.22383 | 0.9672 | 69.79 | -0.2257 | 0.049 | 0.2747 | 1,025.6941 | 0.138621 | -455.144746 | -455.137232 | -455.136288 | -455.17689 | 28.972 | NC1=NC2COC2CO1 | NC1=NC2COC2CO1 | true | CC1CCC2CCC2C1 | C1=NC2COC2CO1 | 128.131 | 31.1024 | -0.9013 | 4 | 1 |
63,739 | 3.22824 | 1.14292 | 1.11883 | 1.6758 | 88.72 | -0.2249 | 0.0204 | 0.2454 | 1,245.6759 | 0.194366 | -367.206338 | -367.197413 | -367.196469 | -367.239535 | 35.543 | CC1(C)CC2(CN2)C=C1 | CC1(C)C=CC2(CN2)C1 | false | CC1(C)CCC2(CC2)C1 | C1=CC2(CC1)CN2 | 123.199 | 38.2717 | 1.3145 | 1 | 1 |
11,014 | 4.4153 | 1.78916 | 1.5038 | 3.6248 | 62.93 | -0.2624 | 0.0052 | 0.2676 | 851.7546 | 0.119136 | -399.800711 | -399.793717 | -399.792772 | -399.831749 | 26.366 | CC12COC(=N)C1O2 | CC12COC(=N)C1O2 | true | CC1CCC2(C)CC12 | N=C1OCC2OC12 | 113.116 | 26.9567 | 0.15137 | 3 | 1 |
124,113 | 3.51832 | 0.95057 | 0.75543 | 3.5454 | 84.54 | -0.2261 | -0.0164 | 0.2096 | 1,473.0911 | 0.122922 | -400.738024 | -400.728807 | -400.727863 | -400.77494 | 31.471 | CC#CC1=C(C)ON=C1 | CC#Cc1cnoc1C | false | CCCC1CCCC1C | c1cnoc1 | 121.139 | 33.792 | 1.35442 | 2 | 0 |
75,584 | 2.53778 | 1.60447 | 1.0423 | 2.8549 | 78.18 | -0.2454 | -0.0293 | 0.2161 | 1,141.9001 | 0.148753 | -439.096453 | -439.088177 | -439.087233 | -439.129622 | 31.046 | CC1=CCOCOC1=N | CC1=CCOCOC1=N | true | CC1CCCCCC1C | N=C1C=CCOCO1 | 127.143 | 33.3877 | 0.91427 | 3 | 1 |
23,702 | 5.72655 | 1.48039 | 1.18494 | 3.318 | 66.47 | -0.2491 | -0.0297 | 0.2194 | 947.5613 | 0.108085 | -386.76071 | -386.753954 | -386.75301 | -386.792042 | 24.96 | CC1=CN=C(F)C=C1 | Cc1ccc(F)nc1 | false | CC1CCC(C)CC1 | c1ccncc1 | 111.119 | 28.932 | 1.52912 | 1 | 0 |
97,957 | 4.00945 | 0.53234 | 0.52565 | 3.6832 | 87.06 | -0.239 | 0.0309 | 0.2699 | 2,214.7324 | 0.168308 | -403.164121 | -403.152751 | -403.151806 | -403.205728 | 37.812 | CCC#CCNC(C)=O | CCC#CCNC(C)=O | true | CCCCCCC(C)C | 125.171 | 36.7507 | 0.5359 | 1 | 1 | |
23,236 | 2.84378 | 1.39474 | 1.09516 | 1.1163 | 75.36 | -0.2452 | -0.003 | 0.2422 | 1,126.3597 | 0.146824 | -439.006813 | -438.99833 | -438.997386 | -439.040034 | 31.803 | CC1C2OCC2C1=NO | CC1C(=NO)C2COC12 | false | CCC1C(C)C2CCC12 | N=C1CC2OCC12 | 127.143 | 31.6155 | 0.4813 | 3 | 1 |
73,571 | 2.24549 | 2.04045 | 1.55801 | 1.4502 | 77.16 | -0.231 | 0.0833 | 0.3142 | 964.7871 | 0.172648 | -403.105992 | -403.098442 | -403.097498 | -403.137453 | 30.734 | CC12COCC1C1CN21 | CC12COCC1C1CN12 | false | CC12CCCC1C1CC12 | C1OCC2C1C1CN21 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
1,759 | 4.65386 | 1.96309 | 1.74562 | 4.5999 | 58.55 | -0.2796 | 0.0312 | 0.3108 | 748.8023 | 0.112273 | -324.575989 | -324.568524 | -324.567579 | -324.60712 | 26.893 | CC1(CC1O)C#N | CC1(C#N)CC1O | false | CCC1(C)CC1C | C1CC1 | 97.117 | 24.3438 | 0.28088 | 2 | 1 |
7,431 | 3.33604 | 1.67881 | 1.16379 | 0.9904 | 69.08 | -0.2373 | -0.0194 | 0.2179 | 1,026.4237 | 0.141879 | -397.213709 | -397.204487 | -397.203543 | -397.248208 | 32.324 | CN(C)C(=O)C(N)=N | CN(C)C(=O)C(=N)N | false | CC(C)C(C)C(C)C | 115.136 | 30.6081 | -0.98943 | 2 | 2 | |
15,704 | 3.1328 | 1.79691 | 1.25803 | 3.0457 | 60.6 | -0.2482 | -0.0333 | 0.215 | 946.4297 | 0.130431 | -420.891389 | -420.883701 | -420.882757 | -420.923913 | 27.903 | OCC1OCCC1=O | O=C1CCOC1CO | false | CCC1CCCC1C | O=C1CCOC1 | 116.116 | 26.4498 | -0.6633 | 3 | 1 |
111,824 | 2.82106 | 1.47985 | 1.16078 | 2.5567 | 72.52 | -0.2313 | -0.011 | 0.2203 | 1,100.6698 | 0.147865 | -439.056133 | -439.047819 | -439.046874 | -439.089387 | 30.421 | COC1C2CCN2C1=O | COC1C(=O)N2CCC12 | false | CCC1C(C)C2CCC12 | O=C1CC2CCN12 | 127.143 | 30.915 | -0.3841 | 2 | 0 |
123,999 | 3.73312 | 1.5929 | 1.14225 | 2.8007 | 77.89 | -0.1948 | -0.0019 | 0.1929 | 1,014.0835 | 0.12923 | -396.953236 | -396.946477 | -396.945533 | -396.984267 | 26.995 | C1NC2=C(C=NN2)C=C1 | C1=Cc2cn[nH]c2NC1 | false | C1CCC2CCCC2C1 | C1=Cc2cn[nH]c2NC1 | 121.143 | 36.1114 | 0.8484 | 2 | 2 |
49,561 | 2.10299 | 1.86736 | 1.27574 | 2.6612 | 79.75 | -0.2382 | -0.0184 | 0.2198 | 1,055.3304 | 0.158472 | -385.850857 | -385.842632 | -385.841688 | -385.884413 | 31.447 | O=CC1C2CC2C11CC1 | O=CC1C2CC2C12CC2 | false | CCC1C2CC2C12CC2 | C1C2CC3(CC3)C12 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
34,000 | 3.40865 | 1.38912 | 1.16918 | 3.1217 | 70.3 | -0.2687 | 0.0001 | 0.2688 | 1,028.3689 | 0.114502 | -416.814439 | -416.807127 | -416.806183 | -416.846431 | 27.525 | N#CC12CC1OC=NC2 | N#CC12CN=COC1C2 | false | CCC12CCCCC1C2 | C1=NCC2CC2O1 | 122.127 | 30.895 | 0.32718 | 3 | 0 |
60,880 | 2.31055 | 1.37237 | 1.1598 | 4.0316 | 62.72 | -0.2927 | -0.0631 | 0.2296 | 1,087.4332 | 0.09801 | -473.804669 | -473.795951 | -473.795007 | -473.83878 | 30.544 | OC(C=O)C1(CO1)C#N | N#CC1(C(O)C=O)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 127.099 | 26.3668 | -1.16122 | 4 | 1 |
29,297 | 5.62921 | 0.93148 | 0.84332 | 1.6626 | 73.74 | -0.1869 | 0.0284 | 0.2152 | 1,317.9361 | 0.124853 | -437.889571 | -437.881453 | -437.880509 | -437.922493 | 30.432 | OC1=CNC(=C1)C1CO1 | Oc1c[nH]c(C2CO2)c1 | false | CC1CCC(C2CC2)C1 | c1c[nH]c(C2CO2)c1 | 125.127 | 31.1505 | 0.7916 | 2 | 2 |
23,151 | 2.12838 | 1.2151 | 0.85512 | 1.0943 | 80.78 | -0.235 | 0.0064 | 0.2414 | 1,398.0579 | 0.169038 | -440.215289 | -440.205315 | -440.204371 | -440.250812 | 35.863 | COCC(=NO)C1CC1 | COCC(=NO)C1CC1 | true | CCCC(CC)C1CC1 | C1CC1 | 129.159 | 33.8215 | 0.873 | 3 | 1 |
102,691 | 2.46601 | 0.81955 | 0.68433 | 4.0808 | 84.07 | -0.2776 | 0.0086 | 0.2863 | 1,731.9085 | 0.203256 | -425.458736 | -425.447552 | -425.446608 | -425.496761 | 38.836 | CCC(CC)COC=O | CCC(CC)COC=O | true | CCCCC(CC)CC | 130.187 | 36.088 | 1.5956 | 2 | 0 | |
11,968 | 2.89022 | 1.9358 | 1.74717 | 1.6694 | 67.37 | -0.2496 | 0.0803 | 0.3299 | 873.1768 | 0.151351 | -384.907018 | -384.898721 | -384.897777 | -384.939408 | 30.955 | CC1(C)OCC11CO1 | CC1(C)OCC12CO2 | false | CC1(C)CCC12CC2 | C1OCC12CO2 | 114.144 | 28.714 | 0.5642 | 2 | 0 |
103,314 | 3.2405 | 1.24796 | 1.08321 | 2.0394 | 80.05 | -0.246 | 0.0056 | 0.2515 | 1,187.8431 | 0.169996 | -403.098619 | -403.089678 | -403.088734 | -403.132155 | 34.066 | CCC1(C)C2NC1C2=O | CCC1(C)C2NC1C2=O | true | CCC1(C)C2CC1C2C | O=C1C2CC1N2 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
111,601 | 3.63687 | 1.30372 | 1.24387 | 2.6647 | 77.79 | -0.2362 | 0.0785 | 0.3148 | 1,086.3117 | 0.174161 | -403.087551 | -403.080317 | -403.079373 | -403.119301 | 29.594 | OCC1C2CC3CC2N13 | OCC1C2CC3CC2N31 | false | CCC1C2CC3CC2C31 | C1C2CN3C1CC23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
34,699 | 4.21785 | 1.5283 | 1.45309 | 1.7534 | 76.58 | -0.2249 | 0.0321 | 0.257 | 918.9203 | 0.125103 | -363.475359 | -363.468855 | -363.467911 | -363.506101 | 26.927 | C#CC1C2C3C4C3N1C24 | C#CC1C2C3C4C3N1C24 | true | CCC1C2C3C1C1C2C31 | C1C2C3C4C2N1C34 | 117.151 | 32.506 | -0.0696 | 1 | 0 |
34,533 | 3.9201 | 1.16468 | 0.98716 | 1.9349 | 88.46 | -0.2174 | -0.0203 | 0.1971 | 1,205.8005 | 0.149213 | -364.774949 | -364.767132 | -364.766187 | -364.807047 | 31.189 | C#CC1=CC2NC2CC1 | C#CC1=CC2NC2CC1 | true | CCC1CCC2CC2C1 | C1=CC2NC2CC1 | 119.167 | 36.8617 | 0.6802 | 1 | 1 |
64,503 | 3.78577 | 1.06685 | 1.04159 | 0.214 | 89.91 | -0.2393 | 0.0887 | 0.3281 | 1,299.5949 | 0.206491 | -351.111026 | -351.102254 | -351.10131 | -351.144455 | 34.949 | CC1(C2CC2)C2CCC12 | CC1(C2CC2)C2CCC21 | false | CC1(C2CC2)C2CCC21 | C1CC1C1C2CCC21 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
89,489 | 2.69598 | 1.63318 | 1.39656 | 1.4214 | 76.99 | -0.2427 | 0.0855 | 0.3282 | 1,049.9446 | 0.183555 | -424.256169 | -424.248 | -424.247056 | -424.288334 | 32.86 | CC1OC2(C)CCC1O2 | CC1OC2(C)CCC1O2 | true | CC1CC2(C)CCC1C2 | C1CC2OCC1O2 | 128.171 | 33.059 | 1.3003 | 2 | 0 |
79,619 | 2.27904 | 2.00379 | 1.58913 | 3.4196 | 67.84 | -0.2487 | -0.0131 | 0.2356 | 901.6853 | 0.125569 | -437.859822 | -437.852671 | -437.851727 | -437.89133 | 28.228 | OC1C2C3CN3C(=O)C12 | O=C1C2C(O)C2C2CN12 | false | CC1C2CC2C2C(C)C12 | O=C1C2CC2C2CN12 | 125.127 | 28.4878 | -1.1823 | 2 | 1 |
119,641 | 4.36721 | 1.01139 | 0.96675 | 1.1765 | 82.98 | -0.243 | 0.08 | 0.323 | 1,320.1242 | 0.182668 | -387.026546 | -387.0181 | -387.017155 | -387.060108 | 32.322 | COCC12CC3C(C1)C23 | COCC12CC3C(C1)C32 | false | CCCC12CC3C(C1)C32 | C1C2CC3C1C23 | 124.183 | 34.013 | 1.2888 | 1 | 0 |
120,890 | 5.45057 | 0.6638 | 0.64276 | 1.9512 | 87.18 | -0.2563 | 0.0771 | 0.3334 | 1,838.6677 | 0.204659 | -388.268455 | -388.258788 | -388.257844 | -388.30363 | 36.192 | CCCC1CC2(CO2)C1 | CCCC1CC2(CO2)C1 | true | CCCC1CC2(CC2)C1 | C1CC2(C1)CO2 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
109,760 | 1.85281 | 1.37603 | 0.91798 | 2.2279 | 86.14 | -0.2136 | 0.063 | 0.2767 | 1,395.3473 | 0.215088 | -405.511858 | -405.500787 | -405.499843 | -405.54773 | 40.589 | CC(C)C1C(CO)N1C | CC(C)C1C(CO)N1C | true | CCC1C(C)C1C(C)C | C1CN1 | 129.203 | 37.2628 | 0.3173 | 2 | 1 |
64,997 | 3.77592 | 0.91425 | 0.79749 | 3.6812 | 70.42 | -0.2467 | -0.0319 | 0.2148 | 1,408.5362 | 0.13192 | -458.970222 | -458.960694 | -458.95975 | -459.00591 | 33.822 | OC1(CC1)C(=O)CC=O | O=CCC(=O)C1(O)CC1 | false | CCCC(C)C1(C)CC1 | C1CC1 | 128.127 | 29.8718 | -0.3306 | 3 | 1 |
61,349 | 3.21864 | 0.93548 | 0.80619 | 4.0089 | 70.1 | -0.317 | -0.0739 | 0.243 | 1,370.3953 | 0.099484 | -432.884408 | -432.875332 | -432.874388 | -432.919129 | 31.241 | CC(OC(=N)C#N)C#N | CC(C#N)OC(=N)C#N | false | CCC(C)CC(C)CC | 123.115 | 29.4997 | 0.41593 | 4 | 1 | |
69,015 | 2.75678 | 1.40106 | 1.17119 | 4.2039 | 73.76 | -0.2576 | -0.0139 | 0.2437 | 1,075.9308 | 0.11003 | -420.594605 | -420.586194 | -420.58525 | -420.627609 | 31.225 | CC12CC1(OC2=O)C#C | C#CC12CC1(C)C(=O)O2 | false | CCC12CC(C)C1(C)C2 | O=C1OC2CC12 | 122.123 | 30.38 | 0.3252 | 2 | 0 |
73,565 | 2.1333 | 1.99885 | 1.46723 | 1.7037 | 83.78 | -0.223 | 0.0807 | 0.3038 | 1,030.2274 | 0.196485 | -367.180936 | -367.173014 | -367.17207 | -367.212843 | 32.487 | CC12CCCC1N1CC21 | CC12CCCC1N1CC12 | false | CC12CCCC1C1CC12 | C1CC2C(C1)N1CC21 | 123.199 | 36.24 | 1.243 | 1 | 0 |
36,333 | 5.13465 | 0.76938 | 0.72145 | 3.2722 | 80.1 | -0.2429 | 0.0198 | 0.2628 | 1,523.809 | 0.135128 | -380.818435 | -380.809579 | -380.808635 | -380.852709 | 32.101 | C#CCN1CC(C1)C#N | C#CCN1CC(C#N)C1 | false | CCCC1CC(CC)C1 | C1CNC1 | 120.155 | 34.376 | 0.07498 | 2 | 0 |
100,244 | 2.06514 | 1.31203 | 1.0065 | 1.5747 | 77.74 | -0.2463 | -0.0304 | 0.2159 | 1,268.7206 | 0.154593 | -423.004739 | -422.994242 | -422.993297 | -423.040424 | 37.914 | CCC(O)(CC#C)C=O | C#CCC(O)(C=O)CC | false | CCCC(C)(CC)CC | 126.155 | 34.7548 | 0.3497 | 2 | 1 | |
3,984 | 6.13298 | 0.79579 | 0.7401 | 2.2509 | 69.61 | -0.2463 | -0.0258 | 0.2205 | 1,466.419 | 0.138576 | -400.973076 | -400.963491 | -400.962547 | -401.008934 | 32.368 | CC(CCC=O)=NO | CC(CCC=O)=NO | true | CCCCC(C)CC | 115.132 | 30.1935 | 0.8156 | 3 | 1 | |
121,433 | 3.18536 | 0.66884 | 0.5766 | 0.6642 | 90.89 | -0.2399 | 0.0362 | 0.2761 | 2,048.8828 | 0.214372 | -405.570538 | -405.558781 | -405.557837 | -405.609366 | 40.636 | CCCN=C(C)OCC | CCCN=C(C)OCC | true | CCCCC(C)CCC | 129.203 | 39.893 | 1.8513 | 2 | 0 | |
73,666 | 2.09579 | 1.85768 | 1.41334 | 0.1059 | 89.35 | -0.2348 | 0.0316 | 0.2663 | 1,079.9659 | 0.208593 | -351.193755 | -351.185609 | -351.184665 | -351.226195 | 33.318 | CC12CCCC1CC=C2 | CC12C=CCC1CCC2 | false | CC12CCCC1CCC2 | C1=CC2CCCC2C1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
43,419 | 2.26551 | 1.5836 | 1.04155 | 3.9582 | 85.71 | -0.2386 | -0.057 | 0.1816 | 1,173.572 | 0.160833 | -385.908988 | -385.900752 | -385.899808 | -385.942438 | 31.27 | O=C1C=CCCCC=C1 | O=C1C=CCCCC=C1 | true | CC1CCCCCCC1 | O=C1C=CCCCC=C1 | 122.167 | 37.138 | 1.8518 | 1 | 0 |
14,623 | 4.69805 | 1.07946 | 0.91297 | 4.9344 | 64.16 | -0.2397 | 0.0021 | 0.2418 | 1,205.0165 | 0.130902 | -417.084928 | -417.076533 | -417.075589 | -417.119114 | 28.887 | N=COCCNC=O | N=COCCNC=O | true | CCCCCCCC | 116.12 | 28.8024 | -0.64393 | 3 | 2 | |
44,033 | 3.25663 | 1.75885 | 1.56576 | 3.7054 | 66.32 | -0.239 | -0.0524 | 0.1866 | 857.2784 | 0.099667 | -436.507329 | -436.500778 | -436.499834 | -436.538298 | 26.031 | O=C1CC23NC4C2OC134 | O=C1CC23NC4C2OC143 | false | CC1CC23CC4C2CC143 | O=C1CC23NC4C2OC143 | 123.111 | 26.8827 | -1.179 | 3 | 1 |
118,369 | 3.06017 | 0.78807 | 0.6615 | 0.884 | 90.71 | -0.2558 | 0.049 | 0.3048 | 1,742.7079 | 0.178728 | -349.895733 | -349.884799 | -349.883855 | -349.932196 | 39.529 | CCCC(CC#C)C#C | C#CCC(C#C)CCC | false | CCCC(CC)CCC | 120.195 | 40.681 | 2.0592 | 0 | 0 | |
3,010 | 4.88846 | 1.63176 | 1.33121 | 1.1263 | 60.39 | -0.2646 | 0.0743 | 0.3389 | 911.0631 | 0.146822 | -346.826923 | -346.818773 | -346.817829 | -346.859406 | 28.783 | CC(CO)C1CO1 | CC(CO)C1CO1 | true | CCC(C)C1CC1 | C1CO1 | 102.133 | 25.9898 | 0.0136 | 2 | 1 |
65,393 | 4.06899 | 0.92864 | 0.90961 | 3.0355 | 77.97 | -0.2521 | -0.0022 | 0.25 | 1,341.1766 | 0.158305 | -419.170937 | -419.16178 | -419.160836 | -419.205446 | 33.418 | CC1(CN1C=O)C1CN1 | CC1(C2CN2)CN1C=O | false | CCC1CC1(C)C1CC1 | C1NC1C1CN1 | 126.159 | 32.9657 | -0.8111 | 2 | 1 |
48,433 | 3.68003 | 0.81842 | 0.73555 | 1.7595 | 79.48 | -0.2585 | -0.0423 | 0.2162 | 1,531.6202 | 0.145431 | -401.900936 | -401.891461 | -401.890517 | -401.935939 | 34.17 | O=CC1(CCC#C)CN1 | C#CCCC1(C=O)CN1 | false | CCCCC1(CC)CC1 | C1CN1 | 123.155 | 34.8647 | -0.0593 | 2 | 1 |
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