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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
54,930 | 4.82472 | 0.88043 | 0.79264 | 3.6242 | 71.27 | -0.2551 | 0.0134 | 0.2685 | 1,377.5365 | 0.125494 | -434.101392 | -434.092731 | -434.091787 | -434.135632 | 30.954 | NC(=O)N1CC(C1)C#N | N#CC1CN(C(N)=O)C1 | false | CCC1CC(C(C)C)C1 | C1CNC1 | 125.131 | 30.2594 | -0.47952 | 2 | 1 |
49,707 | 3.26779 | 1.50168 | 1.49176 | 2.7266 | 71.33 | -0.2448 | -0.0291 | 0.2157 | 947.0341 | 0.137142 | -421.825055 | -421.817946 | -421.817002 | -421.856749 | 27.823 | O=CC1C2COC1C=C2 | O=CC1C2C=CC1OC2 | false | CCC1C2CCC1CC2 | C1=CC2CC1CO2 | 124.139 | 31.924 | 0.3863 | 2 | 0 |
117,910 | 2.89947 | 1.10899 | 0.85563 | 5.0264 | 72.3 | -0.2647 | -0.0635 | 0.2012 | 1,316.174 | 0.134867 | -455.16907 | -455.159304 | -455.15836 | -455.204609 | 33.797 | CN(CCO)C(=O)C#N | CN(CCO)C(=O)C#N | true | CCCC(C)C(C)CC | 128.131 | 30.3358 | -1.03932 | 3 | 1 | |
22,537 | 1.99521 | 1.30195 | 0.87118 | 2.7389 | 75.33 | -0.2505 | -0.0275 | 0.2229 | 1,307.7261 | 0.119126 | -437.81472 | -437.804422 | -437.803477 | -437.851906 | 35.393 | CC(=NO)C(C=O)C#C | C#CC(C=O)C(C)=NO | false | CCC(C)C(CC)CC | 125.127 | 33.2825 | 0.2848 | 3 | 1 | |
40,958 | 3.21175 | 1.23108 | 1.11174 | 1.2909 | 84.82 | -0.2406 | 0.0785 | 0.3191 | 1,211.6071 | 0.208484 | -388.293423 | -388.285282 | -388.284338 | -388.325882 | 32.988 | C1CC2(C1)CCOCC2 | C1CC2(C1)CCOCC2 | true | C1CCC2(CC1)CCC2 | C1CC2(C1)CCOCC2 | 126.199 | 36.337 | 1.9671 | 1 | 0 |
66,303 | 2.70021 | 1.50647 | 1.20646 | 4.3602 | 61.99 | -0.2651 | -0.0555 | 0.2096 | 1,025.2446 | 0.11159 | -494.94634 | -494.938174 | -494.93723 | -494.979385 | 29.628 | OC1(CCOC1=O)C=O | O=CC1(O)CCOC1=O | false | CCC1(C)CCCC1C | O=C1CCCO1 | 130.099 | 26.5898 | -1.1367 | 4 | 1 |
102,989 | 1.93735 | 1.38001 | 1.10868 | 1.8528 | 85.94 | -0.2353 | 0.0505 | 0.2858 | 1,258.5766 | 0.179025 | -387.046049 | -387.035347 | -387.034403 | -387.081262 | 39.52 | CCC1(C#C)C(C)C1O | C#CC1(CC)C(C)C1O | false | CCC1(CC)C(C)C1C | C1CC1 | 124.183 | 36.7278 | 1.0266 | 1 | 1 |
132,790 | 2.32906 | 1.76076 | 1.00368 | 0.9765 | 68.85 | -0.2095 | 0.0066 | 0.2161 | 1,058.6752 | 0.100938 | -486.00107 | -485.993702 | -485.992758 | -486.03265 | 28.95 | NC1=C(F)C=CC=C1F | Nc1c(F)cccc1F | false | CC1CCCC(C)C1C | c1ccccc1 | 129.109 | 30.7704 | 1.547 | 1 | 1 |
22,586 | 4.06124 | 1.02316 | 0.87172 | 1.3983 | 81.69 | -0.2307 | -0.0357 | 0.1949 | 1,328.8711 | 0.147414 | -439.055323 | -439.04681 | -439.045866 | -439.08844 | 32.442 | CC1OCC(C=C1)=NO | CC1C=CC(=NO)CO1 | false | CCC1CCC(C)CC1 | N=C1C=CCOC1 | 127.143 | 33.7755 | 0.7915 | 3 | 1 |
48,572 | 5.69549 | 0.94128 | 0.92688 | 1.9687 | 72.77 | -0.275 | -0.0601 | 0.2149 | 1,226.2158 | 0.112564 | -416.75164 | -416.743801 | -416.742857 | -416.784574 | 28.666 | O=CC12CC(C1)(N2)C#N | N#CC12CC(C=O)(C1)N2 | false | CCC12CC(CC)(C1)C2 | C1C2CC1N2 | 122.127 | 29.5087 | -0.41652 | 3 | 1 |
53,955 | 2.43102 | 1.22916 | 1.18323 | 3.6891 | 74.61 | -0.2443 | 0.0275 | 0.2717 | 1,187.37 | 0.168747 | -440.299703 | -440.289551 | -440.288607 | -440.334978 | 37.333 | CC(C)(C1CO1)C(N)=O | CC(C)(C(N)=O)C1CO1 | false | CC(C)C(C)(C)C1CC1 | C1CO1 | 129.159 | 32.7154 | -0.1033 | 2 | 1 |
113,236 | 4.2616 | 0.79648 | 0.75842 | 1.9301 | 81.38 | -0.2481 | 0.0388 | 0.2868 | 1,540.9491 | 0.16861 | -403.086785 | -403.076598 | -403.075654 | -403.122347 | 37.413 | CC1(CC#C)NC1CO | C#CCC1(C)NC1CO | false | CCCC1(C)CC1CC | C1CN1 | 125.171 | 35.8645 | -0.2675 | 2 | 2 |
88,446 | 2.4995 | 1.175 | 1.11698 | 2.8966 | 78.54 | -0.2468 | 0.0735 | 0.3203 | 1,247.594 | 0.179748 | -424.189205 | -424.179252 | -424.178308 | -424.22417 | 37.166 | CC1OC1C1(C)CC1O | CC1OC1C1(C)CC1O | true | CC1CC1C1(C)CC1C | C1CC1C1CO1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
132,485 | 3.28819 | 1.40388 | 0.98384 | 2.0509 | 53.11 | -0.271 | -0.0794 | 0.1916 | 1,014.4266 | 0.052885 | -557.858481 | -557.851865 | -557.850921 | -557.889967 | 24.02 | FC1=NC=C(F)C(=O)O1 | O=c1oc(F)ncc1F | false | CC1CCC(C)C(C)C1 | O=c1ccnco1 | 133.053 | 22.689 | 0.313 | 3 | 0 |
81,891 | 3.13583 | 1.25226 | 1.05934 | 3.2671 | 81.16 | -0.2186 | -0.0256 | 0.193 | 1,200.0564 | 0.169175 | -403.116681 | -403.107512 | -403.106568 | -403.150188 | 34.426 | CC1C2CC2(C=O)N1C | CC1C2CC2(C=O)N1C | true | CCC12CC1C(C)C2C | C1NC2CC12 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
4,841 | 4.3199 | 1.49797 | 1.14667 | 1.1899 | 73.94 | -0.172 | 0.042 | 0.214 | 1,055.0073 | 0.142282 | -363.892526 | -363.884222 | -363.883277 | -363.925631 | 29.875 | CNC1=CC=C(C)O1 | CNc1ccc(C)o1 | false | CCC1CCC(C)C1 | c1ccoc1 | 111.144 | 32.9917 | 1.62972 | 2 | 1 |
130,608 | 3.12647 | 1.48456 | 1.00659 | 5.1354 | 78.67 | -0.2286 | -0.0558 | 0.1728 | 1,076.4602 | 0.090388 | -415.600959 | -415.593569 | -415.592625 | -415.632925 | 27.875 | O=C1C=NNC=C1C#C | C#Cc1c[nH]ncc1=O | false | CCC1CCCCC1C | O=c1cc[nH]nc1 | 120.111 | 32.7927 | -0.2488 | 2 | 1 |
17,426 | 3.27133 | 2.68461 | 1.85662 | 1.2406 | 57.51 | -0.2427 | -0.0147 | 0.228 | 702.5719 | 0.095601 | -398.54115 | -398.535008 | -398.534064 | -398.571165 | 24.047 | OC12CN3C(C13)C2=O | O=C1C2C3N2CC13O | false | CC1C2C3CC1(C)C32 | O=C1C2CN3C1C23 | 111.1 | 24.2388 | -1.6334 | 3 | 1 |
14,200 | 3.52756 | 2.26706 | 2.07765 | 1.2826 | 70.54 | -0.2477 | 0.0788 | 0.3266 | 755.773 | 0.156084 | -347.771617 | -347.765394 | -347.76445 | -347.801399 | 26.508 | OC12CC3C(CC13)C2 | OC12CC3CC1C3C2 | false | CC12CC3CC1C3C2 | C1C2CC3C1CC23 | 110.156 | 29.2708 | 0.7772 | 1 | 1 |
103,939 | 3.02435 | 1.16244 | 1.0314 | 2.2996 | 79.02 | -0.2314 | 0.0729 | 0.3042 | 1,263.1495 | 0.180839 | -424.198872 | -424.189613 | -424.188669 | -424.232873 | 35.782 | CC1(CO)CC2(CC2)O1 | CC1(CO)CC2(CC2)O1 | true | CCC1(C)CC2(CC2)C1 | C1CC2(CC2)O1 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
46,514 | 4.02116 | 1.13826 | 0.98403 | 2.9919 | 71.91 | -0.2419 | 0.028 | 0.2699 | 1,191.6261 | 0.149163 | -439.109708 | -439.101751 | -439.100807 | -439.142918 | 30.47 | O=C1CCC2(CO2)CN1 | O=C1CCC2(CN1)CO2 | false | CC1CCC2(CC1)CC2 | O=C1CCC2(CN1)CO2 | 127.143 | 30.9267 | -0.3346 | 2 | 1 |
24,917 | 5.19872 | 1.3367 | 1.06636 | 2.1515 | 71.61 | -0.1769 | 0.015 | 0.1919 | 1,039.5412 | 0.104075 | -432.885247 | -432.87846 | -432.877516 | -432.916202 | 27.055 | N=C1NC2=C(N1)C=CO2 | N=c1[nH]c2ccoc2[nH]1 | false | CC1CC2CCCC2C1 | N=c1[nH]c2ccoc2[nH]1 | 123.115 | 30.7701 | 0.56847 | 2 | 3 |
67,084 | 2.76678 | 1.59149 | 1.3589 | 4.0598 | 66.72 | -0.258 | -0.0107 | 0.2473 | 953.6807 | 0.100558 | -436.615693 | -436.608543 | -436.607599 | -436.647209 | 27.831 | OC12C3CC1(OC23)C#N | N#CC12CC3C(O1)C32O | false | CCC12CC3C(C1)C32C | C1C2OC3C1C23 | 123.111 | 26.2738 | -0.58782 | 3 | 1 |
117,710 | 3.5203 | 0.79406 | 0.76188 | 2.8761 | 82.19 | -0.2557 | 0.0289 | 0.2846 | 1,615.3669 | 0.190448 | -441.477286 | -441.46609 | -441.465145 | -441.513915 | 39.485 | COCC(C)(C)OC=N | COCC(C)(C)OC=N | true | CCCC(C)(C)CCC | 131.175 | 35.8237 | 1.03507 | 3 | 1 | |
94,355 | 3.7044 | 1.03736 | 0.91348 | 2.1717 | 74.37 | -0.258 | -0.0082 | 0.2498 | 1,292.2735 | 0.145918 | -439.056644 | -439.047769 | -439.046824 | -439.09074 | 31.925 | CC1OCC11CN1C=O | CC1OCC12CN2C=O | false | CCC1CC12CCC2C | C1NC12COC2 | 127.143 | 30.915 | -0.3841 | 2 | 0 |
60,411 | 4.21491 | 0.685 | 0.66878 | 2.1823 | 82.93 | -0.2462 | 0.0722 | 0.3184 | 1,804.1611 | 0.203781 | -425.400965 | -425.390552 | -425.389608 | -425.437734 | 37.026 | CC(C)COC1COC1 | CC(C)COC1COC1 | true | CC(C)CCC1CCC1 | C1COC1 | 130.187 | 35.397 | 1.0578 | 2 | 0 |
34,650 | 3.65756 | 1.23601 | 0.96278 | 2.851 | 75.54 | -0.2583 | -0.0616 | 0.1966 | 1,155.901 | 0.115293 | -413.008128 | -413.000425 | -412.999481 | -413.040635 | 28.347 | N#CC1=NCCN=CN1 | N#CC1=NCCN=CN1 | true | CCC1CCCCCC1 | C1=NCCN=CN1 | 122.131 | 34.4097 | -0.46002 | 4 | 1 |
32,023 | 2.95519 | 1.43065 | 0.97025 | 5.8649 | 80.64 | -0.2018 | -0.0333 | 0.1685 | 1,170.4426 | 0.125453 | -434.102329 | -434.093864 | -434.09292 | -434.136281 | 30.354 | CNC1=CC=NC(=N)O1 | CNc1ccnc(=N)o1 | false | CCC1CCCC(C)C1 | N=c1nccco1 | 125.131 | 31.9044 | 0.19577 | 4 | 2 |
557 | 10.16978 | 2.44557 | 2.18948 | 2.742 | 46.76 | -0.2731 | 0.0136 | 0.2867 | 555.134 | 0.085731 | -285.276468 | -285.270937 | -285.269993 | -285.305789 | 18.623 | N#CC1COC1 | N#CC1COC1 | true | CCC1CCC1 | C1COC1 | 83.09 | 19.922 | 0.15638 | 2 | 0 |
43,851 | 2.75816 | 1.4544 | 1.09817 | 3.609 | 82.02 | -0.2325 | -0.0467 | 0.1858 | 1,134.4309 | 0.160496 | -385.918245 | -385.910445 | -385.909501 | -385.950534 | 30.977 | O=C1CC2(CC2)CC=C1 | O=C1C=CCC2(CC2)C1 | false | CC1CCCC2(CC2)C1 | O=C1C=CCC2(CC2)C1 | 122.167 | 35.048 | 1.6857 | 1 | 0 |
133,223 | 3.07908 | 1.43731 | 0.98603 | 5.5864 | 73.61 | -0.2228 | -0.0544 | 0.1684 | 1,110.7361 | 0.100577 | -474.114227 | -474.10642 | -474.105476 | -474.147008 | 28.344 | CN1C=C(F)C(=N)N=N1 | Cn1cc(F)c(=N)nn1 | false | CC1CCC(C)C(C)C1 | N=c1cc[nH]nn1 | 128.11 | 26.8157 | -0.56633 | 4 | 1 |
26,682 | 2.27188 | 1.6045 | 0.95452 | 0.3562 | 73.75 | -0.1722 | 0.0416 | 0.2138 | 1,196.3807 | 0.134871 | -455.164484 | -455.154582 | -455.153638 | -455.198862 | 35.645 | CC1=C(N)OC(N)=C1O | Cc1c(N)oc(N)c1O | false | CC1CC(C)C(C)C1C | c1ccoc1 | 128.131 | 33.9346 | 0.45802 | 4 | 3 |
34,465 | 3.69655 | 1.51257 | 1.26958 | 4.0878 | 69.07 | -0.2627 | 0.0059 | 0.2686 | 961.526 | 0.114649 | -416.763077 | -416.756434 | -416.75549 | -416.794069 | 26.152 | N#CC12COC3CN1C23 | N#CC12COC3CN1C32 | false | CCC12CCC3CC1C32 | C1OC2CN3C1C23 | 122.127 | 28.578 | -0.65462 | 3 | 0 |
1,632 | 3.41283 | 2.58718 | 1.56802 | 1.6866 | 54.83 | -0.2536 | -0.0463 | 0.2073 | 760.1412 | 0.111802 | -361.763293 | -361.755537 | -361.754593 | -361.795495 | 27.118 | CC(C=O)C(N)=O | CC(C=O)C(N)=O | true | CCC(C)C(C)C | 101.105 | 24.4224 | -0.6933 | 2 | 1 | |
123,051 | 6.08838 | 0.54516 | 0.52648 | 1.0995 | 84.28 | -0.2442 | 0.0849 | 0.3291 | 2,178.362 | 0.204364 | -425.403417 | -425.39295 | -425.392006 | -425.44062 | 36.378 | CCOCCC1CCO1 | CCOCCC1CCO1 | true | CCCCCC1CCC1 | C1COC1 | 130.187 | 35.467 | 1.2019 | 2 | 0 |
130,004 | 5.52893 | 1.32368 | 1.07058 | 7.5258 | 67.06 | -0.2067 | 0.0028 | 0.2094 | 1,019.689 | 0.093123 | -445.102607 | -445.095752 | -445.094808 | -445.133564 | 26.449 | NC1=NC2=C(NN=N2)N1 | Nc1nc2nn[nH]c2[nH]1 | false | CC1CC2CCCC2C1 | c1nc2nn[nH]c2[nH]1 | 124.107 | 30.4468 | -0.7368 | 4 | 3 |
23,008 | 2.52098 | 1.13933 | 0.96858 | 1.1346 | 79.42 | -0.2394 | -0.0052 | 0.2342 | 1,309.0784 | 0.169587 | -440.224455 | -440.214663 | -440.213718 | -440.259181 | 36.564 | CC1CC1C(CO)=NO | CC1CC1C(CO)=NO | true | CCC(CC)C1CC1C | C1CC1 | 129.159 | 33.5783 | 0.4649 | 3 | 2 |
60,856 | 2.76545 | 1.15284 | 1.06629 | 3.5037 | 78.28 | -0.241 | -0.0193 | 0.2217 | 1,252.0236 | 0.1797 | -424.226371 | -424.216353 | -424.215409 | -424.261673 | 36.188 | CC(C=O)C1(C)CCO1 | CC(C=O)C1(C)CCO1 | true | CCC(C)C1(C)CCC1 | C1COC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
92,411 | 2.21161 | 1.63706 | 1.29134 | 1.7805 | 78.36 | -0.2176 | 0.0231 | 0.2408 | 1,063.7697 | 0.146516 | -401.860388 | -401.851748 | -401.850804 | -401.89374 | 32.902 | OC1CN2CCC12C#C | C#CC12CCN1CC2O | false | CCC12CCC1CC2C | C1CN2CCC12 | 123.155 | 33.7608 | -0.5614 | 2 | 1 |
15,237 | 2.88451 | 1.61365 | 1.39076 | 3.0138 | 69.6 | -0.2229 | 0.0245 | 0.2475 | 974.8973 | 0.142464 | -360.020276 | -360.011432 | -360.010488 | -360.053643 | 31.651 | CNC1C(N)C1C#N | CNC1C(N)C1C#N | true | CCC1C(C)C1CC | C1CC1 | 111.148 | 29.9261 | -0.94492 | 3 | 2 |
79,519 | 2.99917 | 1.55847 | 1.27953 | 1.333 | 81.95 | -0.2577 | 0.0679 | 0.3256 | 1,067.2479 | 0.184355 | -387.054683 | -387.046892 | -387.045948 | -387.086645 | 31.707 | CC1C2C3CC2C3C1O | CC1C(O)C2C3CC2C13 | false | CC1C(C)C2C3CC2C13 | C1CC2C3CC2C13 | 124.183 | 33.7478 | 0.8791 | 1 | 1 |
19,025 | 4.75633 | 2.12595 | 1.78837 | 4.0067 | 69.84 | -0.2342 | -0.0729 | 0.1613 | 730.0991 | 0.108063 | -345.326505 | -345.320823 | -345.319879 | -345.356069 | 23.133 | O=C1C=C2CC3C2C13 | O=C1C=C2CC3C1C23 | false | CC1CC2CC3C1C23 | O=C1C=C2CC3C1C23 | 106.124 | 28.177 | 0.7614 | 1 | 0 |
27,223 | 3.46309 | 1.65377 | 1.126 | 2.5832 | 70.07 | -0.1965 | 0.0011 | 0.1976 | 993.074 | 0.104758 | -432.892715 | -432.885821 | -432.884877 | -432.923892 | 26.78 | NC1=C2OC=NC2=CN1 | Nc1[nH]cc2ncoc12 | false | CC1CCC2CCCC12 | c1nc2c[nH]cc2o1 | 123.115 | 32.7721 | 0.7381 | 3 | 2 |
72,468 | 2.47851 | 1.74462 | 1.41162 | 0.2369 | 89.36 | -0.2322 | 0.0293 | 0.2615 | 1,063.3067 | 0.209153 | -351.193456 | -351.185606 | -351.184662 | -351.225079 | 33.045 | CC12CCC(C1)CC=C2 | CC12C=CCC(CC1)C2 | false | CC12CCCC(CC1)C2 | C1=CC2CCC(C1)C2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
94,414 | 2.36894 | 1.50499 | 1.34923 | 1.939 | 80.11 | -0.2037 | -0.024 | 0.1797 | 1,092.1484 | 0.170088 | -403.132832 | -403.12396 | -403.123016 | -403.16644 | 33.244 | CN1CCC11CCC1=O | CN1CCC12CCC2=O | false | CC1CCC12CCC2C | O=C1CCC12CCN2 | 125.171 | 34.219 | 0.4236 | 2 | 0 |
106,506 | 3.12494 | 1.40991 | 1.23478 | 1.4845 | 82.8 | -0.2311 | 0.0096 | 0.2407 | 1,122.6661 | 0.183451 | -387.087577 | -387.079454 | -387.07851 | -387.119892 | 32.684 | CCC12CC(CC=C1)O2 | CCC12C=CCC(C1)O2 | false | CCC12CCCC(C1)C2 | C1=CC2CC(C1)O2 | 124.183 | 36.269 | 1.884 | 1 | 0 |
130,053 | 2.62764 | 1.49069 | 0.95302 | 4.6324 | 69.57 | -0.2188 | -0.0348 | 0.1839 | 1,140.8267 | 0.102907 | -466.231842 | -466.223796 | -466.222852 | -466.264328 | 29.943 | NC1=NN(C=O)C(N)=N1 | Nc1nc(N)n(C=O)n1 | false | CCC1CC(C)CC1C | c1nc[nH]n1 | 127.107 | 30.9953 | -1.5192 | 6 | 2 |
15,663 | 3.57497 | 1.82833 | 1.27734 | 4.4278 | 66.84 | -0.2492 | -0.0569 | 0.1923 | 924.0076 | 0.13166 | -383.775752 | -383.768545 | -383.767601 | -383.807441 | 27.071 | OCC1CC=CC1=O | O=C1C=CCC1CO | false | CCC1CCCC1C | O=C1C=CCC1 | 112.128 | 29.3398 | 0.1239 | 2 | 1 |
45,403 | 2.24888 | 1.79101 | 1.26014 | 4.9719 | 66.4 | -0.2948 | -0.0237 | 0.2712 | 989.7345 | 0.101654 | -436.705416 | -436.698075 | -436.697131 | -436.737553 | 27.053 | O=C1OC2CCC12C#N | N#CC12CCC1OC2=O | false | CCC12CCC1CC2C | O=C1OC2CCC12 | 123.111 | 27.16 | 0.21558 | 3 | 0 |
74,757 | 2.91984 | 1.4457 | 1.27218 | 0.2653 | 88.47 | -0.2106 | 0.0239 | 0.2345 | 1,115.8841 | 0.183215 | -349.911034 | -349.90307 | -349.902126 | -349.94302 | 32.576 | CC1=CC2CC1C21CC1 | CC1=CC2CC1C21CC1 | true | CC1CC2CC1C21CC1 | C1=CC2CC1C21CC1 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
29,920 | 3.47968 | 1.32763 | 0.96683 | 6.7688 | 71.93 | -0.2281 | -0.0023 | 0.2258 | 1,134.6866 | 0.102119 | -432.91933 | -432.911031 | -432.910087 | -432.952847 | 29.214 | CN1C=NC(C#N)=C1O | Cn1cnc(C#N)c1O | false | CCC1CCC(C)C1C | c1c[nH]cn1 | 123.115 | 29.5878 | -0.00262 | 4 | 1 |
73,866 | 2.40652 | 1.51779 | 1.06043 | 0.2278 | 92.29 | -0.2178 | 0.0362 | 0.254 | 1,238.6998 | 0.206555 | -351.173817 | -351.164627 | -351.163683 | -351.207489 | 35.648 | CC1=C(C)CC2CC2C1 | CC1=C(C)CC2CC2C1 | true | CC1CC2CC2CC1C | C1=CCC2CC2C1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
132,650 | 3.25022 | 1.38394 | 0.97085 | 4.0039 | 60.35 | -0.243 | -0.034 | 0.209 | 1,054.5966 | 0.077924 | -518.120674 | -518.113567 | -518.112623 | -518.15226 | 26.757 | NC1=NC(F)=NC=C1F | Nc1nc(F)ncc1F | false | CC1CCC(C)C(C)C1 | c1cncnc1 | 131.085 | 26.3604 | 0.337 | 3 | 1 |
51,104 | 4.63739 | 0.93079 | 0.8525 | 2.6585 | 66.66 | -0.2633 | -0.0407 | 0.2226 | 1,296.7115 | 0.110483 | -457.766519 | -457.758376 | -457.757432 | -457.800595 | 29.049 | O=CCC12CC1C(=O)O2 | O=CCC12CC1C(=O)O2 | true | CCCC12CC(C)C1C2 | O=C1OC2CC12 | 126.111 | 27.611 | -0.1091 | 3 | 0 |
14,478 | 3.87253 | 2.19651 | 2.1694 | 1.3054 | 69.31 | -0.2284 | 0.0858 | 0.3142 | 750.3562 | 0.156161 | -347.813507 | -347.807288 | -347.806344 | -347.843285 | 26.307 | CC12CC3C(C1)C3O2 | CC12CC3C(C1)C3O2 | true | CC12CC3C(C1)C3C2 | C1C2CC3C1C3O2 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
62,901 | 4.01467 | 1.15752 | 1.00662 | 5.323 | 77.5 | -0.2636 | 0.019 | 0.2826 | 1,197.9773 | 0.146049 | -401.892726 | -401.884185 | -401.883241 | -401.925517 | 32.613 | N#CC1C2OC1C2(C)C | CC1(C)C2OC1C2C#N | false | CCC1C2CC1C2(C)C | C1C2CC1O2 | 123.155 | 31.545 | 0.93338 | 2 | 0 |
34,521 | 4.2645 | 1.19448 | 1.08651 | 4.12 | 75.95 | -0.259 | -0.0542 | 0.2047 | 1,100.7767 | 0.126718 | -400.751538 | -400.744596 | -400.743652 | -400.782941 | 27.338 | N#CC1=CC2CC(C1)O2 | N#CC1=CC2CC(C1)O2 | true | CCC1CC2CC(C1)C2 | C1=CC2CC(C1)O2 | 121.139 | 31.591 | 0.99758 | 2 | 0 |
107,663 | 3.1332 | 1.26257 | 1.06525 | 1.9528 | 77.83 | -0.2459 | 0.0826 | 0.3284 | 1,210.7447 | 0.183551 | -424.213863 | -424.20535 | -424.204405 | -424.246886 | 32.997 | CCC12CC1OCOC2 | CCC12COCOC1C2 | false | CCC12CCCCC1C2 | C1OCC2CC2O1 | 128.171 | 33.033 | 1.1594 | 2 | 0 |
127,551 | 3.30212 | 1.51155 | 1.04369 | 1.9948 | 70.36 | -0.2567 | -0.071 | 0.1857 | 1,068.0341 | 0.101343 | -470.037714 | -470.02977 | -470.028825 | -470.071203 | 28.078 | CN1N=CC(=N)OC1=O | Cn1ncc(=N)oc1=O | false | CC1CCC(C)C(C)C1 | N=c1cn[nH]c(=O)o1 | 127.103 | 27.5987 | -1.14723 | 5 | 1 |
114,681 | 3.30561 | 1.28641 | 1.21676 | 2.5107 | 74.14 | -0.2437 | 0.0099 | 0.2536 | 1,091.5718 | 0.161284 | -423.014091 | -423.006477 | -423.005533 | -423.046236 | 30.242 | OCC1CC2OC1C=C2 | OCC1CC2C=CC1O2 | false | CCC1CC2CCC1C2 | C1=CC2CCC1O2 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
97,395 | 3.36237 | 0.91961 | 0.86668 | 2.085 | 72.48 | -0.2425 | 0.0226 | 0.2651 | 1,413.6805 | 0.145119 | -476.178864 | -476.169319 | -476.168375 | -476.213778 | 34.415 | CN=COC1C(O)C1O | CN=COC1C(O)C1O | true | CCCCC1C(C)C1C | C1CC1 | 131.131 | 31.3026 | -1.2349 | 4 | 2 |
65,021 | 2.14394 | 1.40195 | 1.09086 | 2.5548 | 72.21 | -0.2493 | -0.0397 | 0.2096 | 1,172.3234 | 0.144303 | -439.072854 | -439.063176 | -439.062232 | -439.108334 | 33.947 | CC1(CN1)C(C=O)C=O | CC1(C(C=O)C=O)CN1 | false | CCC(CC)C1(C)CC1 | C1CN1 | 127.143 | 32.0257 | -0.6377 | 3 | 1 |
85,274 | 2.61937 | 1.5324 | 1.14981 | 2.0612 | 68.14 | -0.2474 | -0.0341 | 0.2132 | 1,074.7514 | 0.134669 | -458.975249 | -458.966894 | -458.96595 | -459.008178 | 31.698 | CC12OC1C(=O)CC2O | CC12OC1C(=O)CC2O | true | CC1CC(C)C2(C)CC12 | O=C1CCC2OC12 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
96,600 | 2.16727 | 1.44302 | 1.01066 | 1.5107 | 81.66 | -0.2427 | 0.0829 | 0.3256 | 1,260.6816 | 0.207868 | -425.427242 | -425.418354 | -425.41741 | -425.460268 | 35.313 | OC1CCCOCCC1 | OC1CCCOCCC1 | true | CC1CCCCCCC1 | C1CCCOCCC1 | 130.187 | 35.2938 | 0.9379 | 2 | 1 |
22,081 | 3.2497 | 0.93164 | 0.87049 | 1.4576 | 80.5 | -0.2379 | -0.0008 | 0.2371 | 1,430.5492 | 0.166854 | -440.239211 | -440.228837 | -440.227893 | -440.274416 | 37.986 | CC(=NO)C1OC1(C)C | CC(=NO)C1OC1(C)C | true | CCC(C)C1CC1(C)C | C1CO1 | 129.159 | 33.8475 | 1.0139 | 3 | 1 |
56,840 | 3.13251 | 1.18953 | 1.01108 | 1.1734 | 78.41 | -0.2332 | 0.0261 | 0.2592 | 1,210.0407 | 0.146945 | -401.813747 | -401.805276 | -401.804332 | -401.847412 | 32.189 | OC(C#C)C1C2CN1C2 | C#CC(O)C1C2CN1C2 | false | CCC(C)C1C2CC1C2 | C1C2CN1C2 | 123.155 | 33.6908 | -0.7055 | 2 | 1 |
28,272 | 5.03456 | 1.25865 | 1.01968 | 4.2232 | 84.11 | -0.1972 | -0.0184 | 0.1788 | 1,146.6536 | 0.13887 | -380.927713 | -380.920423 | -380.919479 | -380.959349 | 28.194 | CC1=CC2=NC=CN2C1 | CC1=Cc2nccn2C1 | false | CC1CC2CCCC2C1 | C1=Cc2nccn2C1 | 120.155 | 35.878 | 1.3 | 2 | 0 |
116,497 | 2.86557 | 1.14421 | 0.89828 | 1.8068 | 82.05 | -0.2521 | 0.0821 | 0.3342 | 1,382.957 | 0.207046 | -425.434627 | -425.425296 | -425.424352 | -425.469134 | 35.073 | CCC1CCCOCO1 | CCC1CCCOCO1 | true | CCC1CCCCCC1 | C1CCOCOC1 | 130.187 | 35.217 | 1.5495 | 2 | 0 |
57,223 | 2.58949 | 1.23491 | 1.16431 | 5.0172 | 68.11 | -0.2453 | 0.0153 | 0.2606 | 1,151.2405 | 0.147245 | -476.234914 | -476.225873 | -476.224929 | -476.268989 | 33.955 | [NH3+]C1(CC1)C(O)C([O-])=O | [NH3+]C1(C(O)C(=O)[O-])CC1 | false | CC(C)C(C)C1(C)CC1 | C1CC1 | 131.131 | 25.8669 | -3.1283 | 3 | 2 |
68,063 | 2.26811 | 1.68665 | 1.15715 | 3.9124 | 81.85 | -0.2304 | 0.0167 | 0.2471 | 1,129.3232 | 0.169363 | -403.121089 | -403.11209 | -403.111146 | -403.154291 | 34.289 | CC12CC(C)(C1)N2C=O | CC12CC(C)(C1)N2C=O | true | CCC1C2(C)CC1(C)C2 | C1C2CC1N2 | 125.171 | 33.947 | 0.7696 | 1 | 0 |
108,053 | 3.65763 | 1.32848 | 1.19968 | 2.0403 | 78.01 | -0.2029 | 0.0633 | 0.2663 | 1,094.0327 | 0.172459 | -403.076853 | -403.069088 | -403.068144 | -403.109092 | 30.838 | OCC12CC3CN(C1)C23 | OCC12CC3CN(C1)C32 | false | CCC12CC3CC(C1)C32 | C1C2CN3CC1C23 | 125.171 | 32.9868 | -0.3172 | 2 | 1 |
118,263 | 2.17346 | 0.81363 | 0.61931 | 4.0243 | 76.96 | -0.2651 | 0.009 | 0.2741 | 1,767.4121 | 0.168019 | -440.281487 | -440.270612 | -440.269668 | -440.319076 | 37.291 | CC(CCO)OCC#N | CC(CCO)OCC#N | true | CCCCC(C)CCC | 129.159 | 32.7298 | 0.29748 | 3 | 1 | |
15,477 | 2.84136 | 2.06593 | 1.45358 | 3.8538 | 66.85 | -0.2392 | 0.02 | 0.2592 | 876.7411 | 0.119882 | -362.674064 | -362.666629 | -362.665685 | -362.705932 | 27.633 | O=C1NCCC1C#C | C#CC1CCNC1=O | false | CCC1CCCC1C | O=C1CCCN1 | 109.128 | 29.9497 | -0.2443 | 1 | 1 |
75,341 | 2.74097 | 1.79491 | 1.17516 | 1.7838 | 71.72 | -0.2345 | -0.0427 | 0.1917 | 1,012.3583 | 0.126843 | -434.077396 | -434.069865 | -434.068921 | -434.109327 | 29.161 | NC1=NCC2CN2C1=O | NC1=NCC2CN2C1=O | true | CC1CCC2CC2C1C | O=C1C=NCC2CN12 | 125.131 | 31.9904 | -1.432 | 3 | 1 |
133,660 | 2.41719 | 1.27004 | 1.00847 | 1.9889 | 53.91 | -0.2702 | 0.0564 | 0.3266 | 1,170.4364 | 0.117917 | -606.526038 | -606.516279 | -606.515335 | -606.561307 | 34.893 | CC(O)C(O)C(F)(F)F | CC(O)C(O)C(F)(F)F | true | CC(C)C(C)C(C)(C)C | 144.092 | 23.7426 | 0.2904 | 2 | 2 | |
62,857 | 2.82189 | 1.61354 | 1.39807 | 4.1529 | 71.5 | -0.2329 | 0.0225 | 0.2554 | 989.0038 | 0.148185 | -439.095514 | -439.087554 | -439.08661 | -439.127392 | 31.848 | CC1(O)C2CC1C(=O)N2 | CC1(O)C2CC1C(=O)N2 | true | CC1CC2CC1C2(C)C | O=C1NC2CC1C2 | 127.143 | 30.6615 | -0.7443 | 2 | 2 |
9,170 | 8.25912 | 0.79338 | 0.73365 | 1.8829 | 76.48 | -0.246 | -0.0101 | 0.2359 | 1,563.0991 | 0.152211 | -381.167919 | -381.15834 | -381.157396 | -381.203417 | 32.657 | CCC(=O)NC=NC | CCC(=O)NC=NC | true | CCCCC(C)CC | 114.148 | 32.8497 | 0.1707 | 2 | 1 | |
54,755 | 2.57401 | 1.38165 | 1.14301 | 2.6927 | 83.8 | -0.2353 | -0.0134 | 0.2218 | 1,185.1174 | 0.181275 | -387.068104 | -387.058999 | -387.058055 | -387.102227 | 34.473 | CC(=O)C1C2CC1(C)C2 | CC(=O)C1C2CC1(C)C2 | true | CC(C)C1C2CC1(C)C2 | C1C2CC1C2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
4,005 | 2.64678 | 1.55178 | 1.06227 | 3.3164 | 68.44 | -0.2646 | -0.0094 | 0.2551 | 1,089.843 | 0.128611 | -379.901562 | -379.89259 | -379.891645 | -379.935869 | 31.419 | CCC(CC#N)=NO | CCC(CC#N)=NO | true | CCCC(CC)CC | 112.132 | 29.7425 | 1.14028 | 3 | 1 | |
35,728 | 2.42879 | 1.52972 | 1.09752 | 5.633 | 68.32 | -0.28 | -0.0034 | 0.2766 | 1,095.0289 | 0.124024 | -437.840321 | -437.83213 | -437.831185 | -437.874175 | 29.045 | N#CC1OCC1C1CO1 | N#CC1OCC1C1CO1 | true | CCC1CCC1C1CC1 | C1OCC1C1CO1 | 125.127 | 28.583 | -0.07622 | 3 | 0 |
10,575 | 2.67007 | 1.9606 | 1.31178 | 4.2483 | 65.81 | -0.2866 | -0.0265 | 0.2602 | 922.3413 | 0.09246 | -361.414248 | -361.406175 | -361.405231 | -361.446579 | 28.849 | CC1OC1(C#C)C#N | C#CC1(C#N)OC1C | false | CCC1(CC)CC1C | C1CO1 | 107.112 | 27.724 | 0.30068 | 2 | 0 |
107,594 | 2.64348 | 1.65388 | 1.17646 | 3.2875 | 72.46 | -0.2303 | 0.0269 | 0.2571 | 1,069.3543 | 0.148399 | -439.103426 | -439.095053 | -439.094109 | -439.136292 | 31.493 | COC12CC1CNC2=O | COC12CC1CNC2=O | true | CCC12CC1CCC2C | O=C1NCC2CC12 | 127.143 | 30.8567 | -0.4787 | 2 | 1 |
76,334 | 1.76269 | 1.75892 | 1.16871 | 1.318 | 88.38 | -0.2479 | 0.0603 | 0.3081 | 1,241.907 | 0.226352 | -389.498143 | -389.487219 | -389.486275 | -389.532786 | 41.959 | CC1C(C)C(C)(O)C1C | CC1C(C)C(C)(O)C1C | true | CC1C(C)C(C)(C)C1C | C1CCC1 | 128.215 | 38.1158 | 1.6593 | 1 | 1 |
5,838 | 2.98533 | 1.49687 | 1.29055 | 4.0812 | 75.94 | -0.2358 | 0.0352 | 0.271 | 1,070.9686 | 0.186735 | -366.29295 | -366.283191 | -366.282247 | -366.327163 | 36.118 | CN(C=O)C(C)(C)C | CN(C=O)C(C)(C)C | true | CCC(C)C(C)(C)C | 115.176 | 33.58 | 0.8731 | 1 | 0 | |
100,953 | 2.08507 | 1.11055 | 0.77041 | 3.0913 | 70.93 | -0.2438 | 0.0548 | 0.2987 | 1,468.0657 | 0.1803 | -498.473138 | -498.462158 | -498.461214 | -498.509415 | 39.583 | OCC(O)C(CO)CO | OCC(O)C(CO)CO | true | CCC(C)C(CC)CC | 136.147 | 30.7542 | -2.0596 | 4 | 4 | |
124,519 | 2.54514 | 1.33435 | 0.98683 | 3.4936 | 77.23 | -0.2296 | 0.0083 | 0.2379 | 1,241.4942 | 0.159424 | -419.212272 | -419.203151 | -419.202207 | -419.246097 | 34.248 | CC(C)C1=CON=C1N | CC(C)c1conc1N | false | CC(C)C1CCCC1C | c1cnoc1 | 126.159 | 35.0044 | 1.3802 | 3 | 1 |
5,970 | 3.16647 | 1.2742 | 1.14965 | 4.705 | 72.6 | -0.2721 | 0.0289 | 0.301 | 1,154.1191 | 0.162156 | -365.07532 | -365.065413 | -365.064469 | -365.110757 | 34.929 | CCOC(C)(C)C#N | CCOC(C)(C)C#N | true | CCCC(C)(C)CC | 113.16 | 31.318 | 1.32508 | 2 | 0 | |
8,644 | 2.56996 | 1.77669 | 1.41086 | 3.689 | 63.63 | -0.2653 | -0.0026 | 0.2627 | 922.6263 | 0.105222 | -378.6755 | -378.666734 | -378.66579 | -378.708416 | 31.591 | NC(CO)(C#C)C#N | C#CC(N)(C#N)CO | false | CCC(C)(CC)CC | 110.116 | 28.4502 | -1.16702 | 3 | 2 | |
72,338 | 2.37908 | 2.16825 | 1.6042 | 1.9644 | 73.73 | -0.2448 | 0.0225 | 0.2673 | 910.2689 | 0.149161 | -401.937548 | -401.930421 | -401.929477 | -401.968644 | 28.974 | CC12OC=NC1C1CC21 | CC12OC=NC1C1CC12 | false | CC12CCCC1C1CC12 | C1=NC2C3CC3C2O1 | 123.155 | 33.367 | 0.8219 | 2 | 0 |
5,211 | 8.61028 | 0.98021 | 0.88488 | 2.0201 | 81.09 | -0.1948 | 0.0244 | 0.2192 | 1,275.1273 | 0.119852 | -325.546399 | -325.538515 | -325.537571 | -325.580889 | 27.981 | CC#CC1=CNC=C1 | CC#Cc1cc[nH]c1 | false | CCCC1CCCC1 | c1cc[nH]c1 | 105.14 | 33.3447 | 1.3861 | 0 | 1 |
126,317 | 2.99368 | 1.17594 | 0.90359 | 2.0802 | 80.27 | -0.2067 | 0.0313 | 0.238 | 1,332.9184 | 0.159531 | -419.240003 | -419.230455 | -419.229511 | -419.275554 | 34.057 | CCC1=CN(C)N=C1O | CCc1cn(C)nc1O | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 126.159 | 34.2508 | 0.6881 | 3 | 1 |
68,872 | 2.36035 | 1.88672 | 1.53961 | 2.1382 | 77.39 | -0.2425 | 0.0772 | 0.3196 | 984.1385 | 0.171533 | -403.10143 | -403.09338 | -403.092436 | -403.1335 | 32.073 | CC12NC1(C)C1CC2O1 | CC12NC1(C)C1CC2O1 | true | CC12CC1(C)C1CC2C1 | C1C2OC1C1NC21 | 125.171 | 33.2237 | 0.2781 | 2 | 1 |
81,682 | 2.2574 | 1.66087 | 1.44493 | 1.5095 | 76.79 | -0.2358 | 0.0704 | 0.3062 | 1,042.1036 | 0.184534 | -424.217029 | -424.208873 | -424.207929 | -424.249359 | 32.745 | CC1C2CC(O)CC1O2 | CC1C2CC(O)CC1O2 | true | CC1CC2CC(C1)C2C | C1CC2CC(C1)O2 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
1,725 | 4.36195 | 2.03343 | 1.88797 | 1.0526 | 67.28 | -0.242 | 0.0837 | 0.3257 | 798.1851 | 0.170559 | -310.904813 | -310.896912 | -310.895968 | -310.936373 | 29.589 | COC1(C)CCC1 | COC1(C)CCC1 | true | CCC1(C)CCC1 | C1CCC1 | 100.161 | 29.265 | 1.5754 | 1 | 0 |
43,664 | 5.24322 | 0.75736 | 0.7271 | 2.8356 | 81.68 | -0.258 | 0.0308 | 0.2888 | 1,603.9625 | 0.171236 | -403.140041 | -403.131337 | -403.130393 | -403.174437 | 32.605 | N=C1CC(CC2CC2)O1 | N=C1CC(CC2CC2)O1 | true | CC1CC(CC2CC2)C1 | N=C1CC(CC2CC2)O1 | 125.171 | 34.5577 | 1.55267 | 2 | 1 |
129,969 | 5.80906 | 0.9897 | 0.89995 | 3.5982 | 68.67 | -0.238 | -0.0036 | 0.2344 | 1,254.0723 | 0.114826 | -450.107162 | -450.099491 | -450.098547 | -450.139828 | 28.494 | NC1=NC(=NO1)C1CN1 | Nc1nc(C2CN2)no1 | false | CC1CCC(C2CC2)C1 | c1nc(C2CN2)no1 | 126.119 | 29.4541 | -0.7039 | 5 | 2 |
72,657 | 1.96868 | 1.84942 | 1.50689 | 1.6622 | 84.09 | -0.2391 | 0.0786 | 0.3178 | 1,074.3158 | 0.206198 | -388.307764 | -388.298926 | -388.297982 | -388.340435 | 35.429 | CC12COC1(C)CCC2 | CC12CCCC1(C)OC2 | false | CC12CCCC1(C)CC2 | C1CC2COC2C1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
70,514 | 2.41244 | 1.91742 | 1.24255 | 3.6038 | 75.39 | -0.2415 | -0.0546 | 0.1869 | 1,003.5991 | 0.136771 | -421.852625 | -421.845109 | -421.844165 | -421.884283 | 30.072 | OC12CC1CC=CC2=O | O=C1C=CCC2CC12O | false | CC1CCCC2CC12C | O=C1C=CCC2CC12 | 124.139 | 31.8208 | 0.2664 | 2 | 1 |
51,457 | 3.11395 | 1.28472 | 1.14918 | 2.6445 | 76.65 | -0.2205 | -0.0273 | 0.1932 | 1,113.2346 | 0.147783 | -401.930288 | -401.922331 | -401.921386 | -401.963593 | 29.908 | O=CCC1C2C=CCN12 | O=CCC1C2C=CCN21 | false | CCCC1C2CCCC12 | C1=CC2CN2C1 | 123.155 | 34.103 | 0.198 | 2 | 0 |
33,652 | 2.96917 | 1.52828 | 1.50662 | 1.7187 | 79.36 | -0.2196 | 0.0175 | 0.2372 | 968.2907 | 0.137444 | -380.75238 | -380.745306 | -380.744362 | -380.783591 | 28.946 | C#CC12C3CN1CC2N3 | C#CC12C3CN1CC2N3 | true | CCC12C3CC1CC2C3 | C1C2NC3CN1C23 | 120.155 | 33.8487 | -0.972 | 2 | 1 |
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