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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
46,992 | 2.57712 | 1.71713 | 1.40663 | 3.463 | 77.34 | -0.2203 | -0.0095 | 0.2108 | 1,003.1645 | 0.174991 | -403.18124 | -403.17387 | -403.172926 | -403.212965 | 29.869 | O=C1CNC2CCC1C2 | O=C1CNC2CCC1C2 | true | CC1CCC2CCC1C2 | O=C1CNC2CCC1C2 | 125.171 | 34.1387 | 0.3274 | 2 | 1 |
86,289 | 1.90154 | 1.65393 | 1.16439 | 1.7997 | 71.06 | -0.2462 | 0.0104 | 0.2566 | 1,108.9122 | 0.132891 | -458.907916 | -458.898485 | -458.897541 | -458.94172 | 35.65 | OC1CC(O)C1(O)C#C | C#CC1(O)C(O)CC1O | false | CCC1(C)C(C)CC1C | C1CCC1 | 128.127 | 30.4134 | -1.5238 | 3 | 3 |
68,526 | 2.97106 | 1.8058 | 1.47068 | 3.7762 | 64.27 | -0.2582 | -0.0352 | 0.2231 | 905.8667 | 0.112645 | -457.793238 | -457.786304 | -457.78536 | -457.824303 | 27.635 | CC12OC(C=C1)C(=O)O2 | CC12C=CC(O1)C(=O)O2 | false | CC1CC2(C)CCC1C2 | O=C1OC2C=CC1O2 | 126.111 | 28.51 | 0.2144 | 3 | 0 |
90,387 | 2.18121 | 1.55937 | 1.30421 | 3.6419 | 79.99 | -0.2512 | 0.0104 | 0.2616 | 1,095.2749 | 0.158863 | -382.048239 | -382.039316 | -382.038372 | -382.081406 | 33.554 | CC1CN2C(C#N)C12C | CC1CN2C(C#N)C12C | true | CCC1C2CC(C)C12C | C1CN2CC12 | 122.171 | 33.676 | 0.60258 | 2 | 0 |
55,402 | 2.69541 | 1.53134 | 1.00164 | 4.7501 | 75.15 | -0.2439 | 0.0112 | 0.2551 | 1,160.1753 | 0.149992 | -435.32832 | -435.319788 | -435.318844 | -435.361814 | 31.497 | CC(=N)N1CCNC1=O | CC(=N)N1CCNC1=O | true | CC(C)C1CCCC1C | O=C1NCCN1 | 127.147 | 33.5054 | 0.00877 | 2 | 2 |
39,431 | 2.30972 | 1.93393 | 1.30232 | 1.6628 | 81.6 | -0.2378 | 0.0769 | 0.3147 | 1,045.1826 | 0.185391 | -387.074407 | -387.066953 | -387.066009 | -387.106001 | 30.62 | C1C2CCCC3OCC123 | C1CC2CC23COC3C1 | false | C1CC2CCC23CC3C1 | C1CC2CC23COC3C1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
16,586 | 2.79481 | 2.05749 | 1.74284 | 3.6797 | 69.06 | -0.2314 | 0.0169 | 0.2483 | 857.1228 | 0.141837 | -363.857628 | -363.849725 | -363.848781 | -363.889696 | 29.027 | CC1C2C1C(=O)N2C | CC1C2C(=O)N(C)C12 | false | CC1C(C)C2C(C)C12 | O=C1NC2CC12 | 111.144 | 29.212 | 0.0929 | 1 | 0 |
29,861 | 4.94139 | 1.24193 | 1.01081 | 1.8304 | 73.31 | -0.1873 | 0.0403 | 0.2276 | 1,138.6449 | 0.125982 | -437.885538 | -437.877943 | -437.876999 | -437.917688 | 28.402 | CN1C=C2OCOC2=C1 | Cn1cc2c(c1)OCO2 | false | CC1CC2CCCC2C1 | c1[nH]cc2c1OCO2 | 125.127 | 31.536 | 0.7538 | 3 | 0 |
43,643 | 4.48374 | 1.00509 | 0.86486 | 3.487 | 75.66 | -0.2457 | -0.0331 | 0.2126 | 1,298.3702 | 0.137753 | -418.021233 | -418.013296 | -418.012352 | -418.054467 | 29.701 | O=C1NC(C=C1)C1CN1 | O=C1C=CC(C2CN2)N1 | false | CC1CCC(C2CC2)C1 | O=C1C=CC(C2CN2)N1 | 124.143 | 32.8614 | -0.9872 | 2 | 2 |
13,019 | 2.43103 | 2.35591 | 1.53311 | 0.211 | 81.09 | -0.2526 | 0.0841 | 0.3367 | 954.7576 | 0.201591 | -313.086933 | -313.07882 | -313.077876 | -313.118634 | 32.481 | CC1CCC2CC12C | CC1CCC2CC12C | true | CC1CCC2CC12C | C1CC2CC2C1 | 110.2 | 34.612 | 2.4425 | 0 | 0 |
117,019 | 4.24551 | 0.8408 | 0.70797 | 0.4683 | 79.94 | -0.2298 | -0.0868 | 0.143 | 1,561.9331 | 0.133387 | -417.993979 | -417.983718 | -417.982774 | -418.031265 | 35.393 | CCNC(=N)C(=O)C#C | C#CC(=O)C(=N)NCC | false | CCCC(C)C(C)CC | 124.143 | 35.2434 | -0.22453 | 2 | 2 | |
109,919 | 2.03577 | 1.79985 | 1.06435 | 1.088 | 72.56 | -0.2549 | 0.0091 | 0.264 | 1,140.7856 | 0.159047 | -460.15269 | -460.143746 | -460.142801 | -460.186342 | 33.847 | COC1C(O)C=CC1O | COC1C(O)C=CC1O | true | CCC1C(C)CCC1C | C1=CCCC1 | 130.143 | 31.9506 | -0.707 | 3 | 2 |
39,324 | 2.86258 | 1.83498 | 1.36431 | 2.8785 | 70.84 | -0.2383 | 0.0667 | 0.305 | 958.9807 | 0.150451 | -439.032593 | -439.025596 | -439.024652 | -439.064322 | 27.601 | C1OC2C3NC3COC12 | C1OC2COC2C2NC12 | false | C1CC2CC2C2CCC12 | C1OC2COC2C2NC12 | 127.143 | 30.1917 | -0.8756 | 3 | 1 |
109,288 | 3.43398 | 1.04402 | 0.81257 | 3.449 | 75.46 | -0.2374 | 0.0208 | 0.2582 | 1,359.4884 | 0.148347 | -439.127432 | -439.118465 | -439.117521 | -439.161951 | 32.333 | OCC1=CCNC(=O)C1 | O=C1CC(CO)=CCN1 | false | CCC1CCCC(C)C1 | O=C1CC=CCN1 | 127.143 | 32.7955 | -0.575 | 2 | 2 |
107,437 | 2.84348 | 1.48722 | 1.34672 | 1.2565 | 73.92 | -0.2245 | 0.0777 | 0.3022 | 1,046.0583 | 0.158829 | -422.971144 | -422.963177 | -422.962232 | -423.0035 | 31.368 | COC12CC1OC1CC21 | COC12CC1OC1CC12 | false | CCC12CC1CC1CC12 | C1C2OC3CC3C12 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
16,432 | 3.42245 | 2.20046 | 1.67658 | 2.9667 | 63.79 | -0.2271 | 0.0631 | 0.2901 | 804.5829 | 0.1291 | -383.642262 | -383.635185 | -383.634241 | -383.673123 | 27.59 | CC1C2C3OC2C13O | CC1C2C3OC2C13O | true | CC1C2C3CC2C13C | C1C2C3OC2C13 | 112.128 | 26.2648 | -0.2356 | 2 | 1 |
121,275 | 3.77922 | 0.91598 | 0.81528 | 0.9259 | 81.67 | -0.2278 | 0.0833 | 0.311 | 1,465.9565 | 0.195772 | -404.329231 | -404.320307 | -404.319363 | -404.363218 | 34.067 | OCCC1CCC2CN12 | OCCC1CCC2CN12 | true | CCCC1CCC2CC12 | C1CC2CN2C1 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
133,693 | 2.52875 | 1.38962 | 1.22395 | 2.3552 | 50.53 | -0.2567 | 0.0525 | 0.3093 | 1,012.1152 | 0.096123 | -605.300407 | -605.292019 | -605.291075 | -605.334141 | 30.872 | OC1C(O)C1C(F)(F)F | OC1C(O)C1C(F)(F)F | true | CC1C(C)C1C(C)(C)C | C1CC1 | 142.076 | 21.5586 | -0.0997 | 2 | 2 |
26,287 | 3.62496 | 1.25857 | 0.94653 | 4.3836 | 83.85 | -0.2083 | -0.0278 | 0.1805 | 1,222.4916 | 0.149671 | -398.167952 | -398.159464 | -398.15852 | -398.201494 | 30.739 | CN(C)C1=CN=CN=C1 | CN(C)c1cncnc1 | false | CC(C)C1CCCCC1 | c1cncnc1 | 123.159 | 36.359 | 0.5426 | 3 | 0 |
1,488 | 7.52643 | 1.24039 | 1.13302 | 1.3133 | 54.37 | -0.257 | -0.0282 | 0.2288 | 991.1089 | 0.122703 | -382.790027 | -382.781886 | -382.780942 | -382.823001 | 28.049 | OCC(O)CC=O | O=CCC(O)CO | false | CCCC(C)CC | 104.105 | 23.7736 | -1.0714 | 3 | 2 | |
110,787 | 2.82293 | 1.54564 | 1.3187 | 5.2856 | 60.92 | -0.2678 | 0.0387 | 0.3065 | 991.6211 | 0.112257 | -494.904 | -494.8964 | -494.895455 | -494.936655 | 27.611 | COC1C2OC(=O)OC12 | COC1C2OC(=O)OC12 | true | CCC1C2CC(C)CC12 | O=C1OC2CC2O1 | 130.099 | 25.939 | -0.081 | 4 | 0 |
60,762 | 3.40274 | 0.81537 | 0.78791 | 2.4119 | 70.11 | -0.2637 | -0.048 | 0.2158 | 1,487.5281 | 0.120979 | -475.061457 | -475.051593 | -475.050648 | -475.098526 | 32.773 | CC(C=O)C(=O)OC=N | CC(C=O)C(=O)OC=N | true | CCCC(C)C(C)CC | 129.115 | 30.1037 | -0.02833 | 4 | 1 | |
132,795 | 2.35518 | 1.78458 | 1.016 | 2.8418 | 64.6 | -0.2339 | -0.0131 | 0.2208 | 1,030.9515 | 0.089545 | -502.04811 | -502.040895 | -502.039951 | -502.079638 | 27.783 | NC1=C(F)C=NC=C1F | Nc1c(F)cncc1F | false | CC1CCCC(C)C1C | c1ccncc1 | 130.097 | 28.5654 | 0.942 | 2 | 1 |
123,713 | 3.19348 | 2.22642 | 1.50756 | 1.737 | 69.84 | -0.2389 | -0.0453 | 0.1936 | 830.4631 | 0.115725 | -416.720084 | -416.714047 | -416.713103 | -416.750337 | 24.301 | C1C2OCC3=C2N1N=C3 | c1nn2c3c1COC3C2 | false | C1CC2CC3CCC1C23 | c1nn2c3c1COC3C2 | 122.127 | 29.757 | 0.468 | 3 | 0 |
27,784 | 2.08969 | 1.7585 | 0.96634 | 5.3624 | 82.32 | -0.2248 | -0.0523 | 0.1724 | 1,205.1957 | 0.13525 | -418.057819 | -418.049156 | -418.048212 | -418.091412 | 31.765 | CC1=CC(C)=NC(=N)O1 | Cc1cc(C)oc(=N)n1 | false | CC1CC(C)CC(C)C1 | N=c1nccco1 | 124.143 | 31.8317 | 0.77091 | 3 | 1 |
84,269 | 3.26296 | 1.46797 | 1.11031 | 3.509 | 71.86 | -0.2363 | -0.0267 | 0.2096 | 1,060.7145 | 0.124847 | -437.85055 | -437.842976 | -437.842032 | -437.882598 | 29.129 | OC1C=C2CNC2C1=O | O=C1C(O)C=C2CNC12 | false | CC1CC2CCC2C1C | O=C1CC=C2CNC12 | 125.127 | 30.8875 | -1.1718 | 3 | 2 |
41,322 | 3.24078 | 1.66784 | 1.31807 | 1.7863 | 79.44 | -0.2369 | 0.0188 | 0.2556 | 993.7296 | 0.161467 | -385.867073 | -385.860097 | -385.859153 | -385.898386 | 28.434 | C1OC2CC3C=CCC123 | C1=CC2CC3OCC23C1 | false | C1CC2CC3CCC23C1 | C1=CC2CC3OCC23C1 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
81,802 | 2.09402 | 1.76997 | 1.26568 | 2.8459 | 78.82 | -0.2356 | 0.0715 | 0.3071 | 1,099.5298 | 0.169554 | -403.088511 | -403.079664 | -403.07872 | -403.121547 | 34.109 | CC1C2OC2(C)C11CN1 | CC1C2OC2(C)C12CN2 | false | CC1C2CC2(C)C12CC2 | C1NC12CC1OC12 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
46,901 | 3.48125 | 1.39377 | 1.07873 | 4.7401 | 73.69 | -0.2491 | 0.0336 | 0.2828 | 1,107.1913 | 0.14984 | -439.072853 | -439.065236 | -439.064292 | -439.105364 | 29.559 | N=C1OCC2CC2CO1 | N=C1OCC2CC2CO1 | true | CC1CCC2CC2CC1 | N=C1OCC2CC2CO1 | 127.143 | 31.2277 | 0.60407 | 3 | 1 |
89,911 | 4.44652 | 0.88909 | 0.84067 | 3.3661 | 76.73 | -0.2368 | -0.0218 | 0.215 | 1,413.9675 | 0.156685 | -422.998171 | -422.98906 | -422.988116 | -423.032993 | 33.212 | CC1OC2(CC=O)CC12 | CC1OC2(CC=O)CC12 | true | CCCC12CC(C)C1C2 | C1OC2CC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
31,993 | 2.85815 | 1.07331 | 0.81587 | 1.4287 | 78.2 | -0.1903 | 0.0358 | 0.2261 | 1,391.8623 | 0.148034 | -439.108778 | -439.099523 | -439.098579 | -439.143708 | 33.442 | OCC1=CC=C(CO)N1 | OCc1ccc(CO)[nH]1 | false | CCC1CCC(CC)C1 | c1cc[nH]c1 | 127.143 | 32.6383 | -0.0007 | 2 | 3 |
126,851 | 1.88996 | 1.7372 | 1.03244 | 3.4668 | 74.28 | -0.2546 | -0.0073 | 0.2473 | 1,180.7406 | 0.14867 | -435.265718 | -435.256848 | -435.255904 | -435.300003 | 31.815 | CCN1N=NC=C1CO | CCn1nncc1CO | false | CCC1CCCC1CC | c1c[nH]nn1 | 127.147 | 31.6188 | -0.2097 | 4 | 1 |
22,494 | 3.3227 | 0.76997 | 0.63252 | 1.1883 | 81.37 | -0.2402 | -0.0312 | 0.209 | 1,741.9292 | 0.143121 | -438.995162 | -438.984597 | -438.983653 | -439.031996 | 36.621 | CCOCC(=NO)C#C | C#CC(COCC)=NO | false | CCCCC(CC)CC | 127.143 | 34.5475 | 0.4863 | 3 | 1 | |
55,905 | 4.00981 | 0.78803 | 0.7363 | 3.562 | 70.89 | -0.2462 | -0.0426 | 0.2036 | 1,506.129 | 0.135167 | -455.159163 | -455.149903 | -455.148958 | -455.194584 | 32.965 | NC(=O)CC1NC1C=O | NC(=O)CC1NC1C=O | true | CCC1CC1CC(C)C | C1CN1 | 128.131 | 30.5871 | -1.5989 | 3 | 2 |
21,376 | 5.55601 | 2.36018 | 1.6565 | 5.7129 | 53.8 | -0.2738 | -0.0676 | 0.2062 | 670.5099 | 0.063527 | -409.594958 | -409.589907 | -409.588962 | -409.623997 | 19.402 | N1C=NC2=NON=C12 | c1nc2nonc2[nH]1 | false | C1CC2CCCC2C1 | c1nc2nonc2[nH]1 | 110.076 | 23.9497 | -0.0541 | 4 | 1 |
38,118 | 2.39379 | 2.16347 | 1.55449 | 0.2687 | 86.56 | -0.2257 | 0.0181 | 0.2438 | 953.1885 | 0.186972 | -349.946557 | -349.939798 | -349.938854 | -349.977071 | 29.667 | C1C2C=CC3CCC12C3 | C1=CC2CC23CCC1C3 | false | C1CC2CC23CCC1C3 | C1=CC2CC23CCC1C3 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
24,762 | 3.48845 | 1.70651 | 1.14593 | 6.5201 | 71.81 | -0.2166 | -0.0863 | 0.1303 | 961.7895 | 0.092481 | -415.649954 | -415.643619 | -415.642674 | -415.680671 | 24.718 | O=C1C=CC2=C1N=CN2 | O=C1C=Cc2[nH]cnc21 | false | CC1CCC2CCCC12 | O=C1C=Cc2[nH]cnc21 | 120.111 | 31.9522 | 0.6192 | 2 | 1 |
15,023 | 2.7728 | 1.8928 | 1.27915 | 4.0798 | 63.37 | -0.2839 | 0.0051 | 0.289 | 923.9502 | 0.093572 | -361.403315 | -361.395484 | -361.39454 | -361.435944 | 27.532 | C#CC(C#N)C1CO1 | C#CC(C#N)C1CO1 | true | CCC(CC)C1CC1 | C1CO1 | 107.112 | 27.676 | 0.15818 | 2 | 0 |
129,255 | 3.42804 | 1.79621 | 1.18749 | 5.6683 | 66.72 | -0.2764 | -0.0438 | 0.2326 | 936.4561 | 0.092449 | -448.925698 | -448.919411 | -448.918467 | -448.956589 | 23.761 | N=C1OCC2=CN=NN12 | N=C1OCc2cnnn21 | false | CC1CCC2CCCC12 | N=C1OCc2cnnn21 | 124.103 | 27.9357 | -0.40883 | 5 | 1 |
109,085 | 4.22233 | 1.15435 | 1.01314 | 1.4634 | 76.69 | -0.2112 | 0.0596 | 0.2708 | 1,220.3178 | 0.161323 | -419.212819 | -419.204612 | -419.203668 | -419.245988 | 30.863 | COC1=NC2CCC2N1 | COC1=NC2CCC2N1 | true | CCC1CC2CCC2C1 | C1=NC2CCC2N1 | 126.159 | 34.3897 | 0.123 | 3 | 1 |
2,459 | 5.90814 | 2.21076 | 1.86293 | 0.2646 | 69.74 | -0.2156 | 0.0292 | 0.2447 | 739.0377 | 0.149694 | -272.589883 | -272.583485 | -272.582541 | -272.619709 | 25.267 | CC1=CC2CC2C1 | CC1=CC2CC2C1 | true | CC1CC2CC2C1 | C1=CC2CC2C1 | 94.157 | 29.971 | 1.9725 | 0 | 0 |
118,338 | 2.0467 | 0.98846 | 0.7034 | 1.4413 | 83.15 | -0.2462 | -0.0201 | 0.2261 | 1,646.8157 | 0.202084 | -425.436792 | -425.425231 | -425.424287 | -425.474728 | 40.357 | CC(C)C(CCO)C=O | CC(C)C(C=O)CCO | false | CCCC(CC)C(C)C | 130.187 | 36.0948 | 0.8399 | 2 | 1 | |
133,297 | 5.27294 | 1.02618 | 0.86469 | 5.3176 | 69.26 | -0.2321 | -0.0735 | 0.1585 | 1,239.8791 | 0.101032 | -474.162135 | -474.154324 | -474.15338 | -474.195062 | 28.048 | CNC1=CN=C(F)N=N1 | CNc1cnc(F)nn1 | false | CCC1CCC(C)CC1 | c1cnncn1 | 128.11 | 29.3317 | 0.0524 | 4 | 1 |
112,845 | 3.01719 | 1.17753 | 0.95955 | 1.8096 | 82.43 | -0.2305 | 0.0761 | 0.3067 | 1,319.607 | 0.194936 | -404.328107 | -404.319032 | -404.318087 | -404.361918 | 34.564 | COC1CC(C)C2NC12 | COC1CC(C)C2NC12 | true | CCC1CC(C)C2CC12 | C1CC2NC2C1 | 127.187 | 35.2897 | 0.3816 | 2 | 1 |
53,004 | 4.54021 | 0.93529 | 0.86802 | 1.6216 | 78.99 | -0.2324 | 0.0109 | 0.2433 | 1,362.2861 | 0.123856 | -400.718053 | -400.709747 | -400.708802 | -400.752708 | 30.013 | CC#CC12CC1OC=N2 | CC#CC12CC1OC=N2 | true | CCCC12CCCC1C2 | C1=NC2CC2O1 | 121.139 | 34.163 | 0.5793 | 2 | 0 |
91,474 | 2.61799 | 1.70268 | 1.26078 | 3.8128 | 72.44 | -0.246 | -0.0032 | 0.2428 | 1,007.4058 | 0.138089 | -417.992564 | -417.98499 | -417.984046 | -418.024436 | 29.878 | NC1CC2CC1(O2)C#N | N#CC12CC(CC1N)O2 | false | CCC12CC(CC1C)C2 | C1CC2CC1O2 | 124.143 | 30.4264 | -0.23132 | 3 | 1 |
112,168 | 2.39132 | 1.24949 | 1.03854 | 3.0257 | 71.37 | -0.2708 | 0.0079 | 0.2787 | 1,234.7321 | 0.157325 | -460.193827 | -460.184125 | -460.183181 | -460.228388 | 35.157 | CC1(C)C(CO)OC1=O | CC1(C)C(=O)OC1CO | false | CCC1CC(C)C1(C)C | O=C1CCO1 | 130.143 | 30.7468 | -0.0697 | 3 | 1 |
2,747 | 4.60155 | 2.30758 | 1.76874 | 3.1362 | 52.3 | -0.2575 | -0.0363 | 0.2212 | 685.6949 | 0.089807 | -360.539435 | -360.532833 | -360.531889 | -360.570504 | 22.576 | O=CC1CNC1=O | O=CC1CNC1=O | true | CCC1CCC1C | O=C1CCN1 | 99.089 | 22.5637 | -1.0687 | 2 | 1 |
52,633 | 2.24232 | 1.01772 | 0.88723 | 4.1115 | 79.57 | -0.2473 | -0.0424 | 0.2049 | 1,415.6889 | 0.130336 | -421.819794 | -421.808824 | -421.80788 | -421.860568 | 36.003 | CC#CC(C)(C=O)C=O | CC#CC(C)(C=O)C=O | true | CCCC(C)(CC)CC | 124.139 | 33.685 | 0.4138 | 2 | 0 | |
64,392 | 2.16041 | 1.64364 | 1.24944 | 3.988 | 74.31 | -0.2468 | 0.0229 | 0.2697 | 1,079.8462 | 0.159935 | -419.222641 | -419.213619 | -419.212675 | -419.256181 | 34.113 | CC1(O)CCNC1C#N | CC1(O)CCNC1C#N | true | CCC1CCCC1(C)C | C1CCNC1 | 126.159 | 32.6445 | -0.37712 | 3 | 2 |
131,937 | 2.67763 | 1.61689 | 1.01438 | 6.0634 | 72.67 | -0.2368 | -0.0606 | 0.1763 | 1,094.6582 | 0.113514 | -453.91222 | -453.904402 | -453.903458 | -453.944867 | 28.888 | CC1=CNC=C1N(=O)=O | Cc1c[nH]cc1[N+](=O)[O-] | false | CC(C)C1CCCC1C | c1cc[nH]c1 | 126.115 | 32.1841 | 1.23132 | 2 | 1 |
36,170 | 3.80443 | 1.22267 | 1.13356 | 0.3355 | 69.93 | -0.2475 | 0.0394 | 0.2869 | 1,083.21 | 0.109637 | -420.46862 | -420.461065 | -420.460121 | -420.501099 | 28.987 | C#CCC12OC3C1OC23 | C#CCC12OC3C1OC32 | false | CCCC12CC3C1CC32 | O1C2C3OC2C13 | 122.123 | 29.715 | -0.0717 | 2 | 0 |
80,668 | 2.63373 | 1.83303 | 1.34266 | 3.5036 | 67.39 | -0.2626 | -0.0036 | 0.259 | 961.0699 | 0.13778 | -458.986609 | -458.97947 | -458.978526 | -459.018143 | 28.558 | OC1C2CC(C2)OC1=O | O=C1OC2CC(C2)C1O | false | CC1CC2CC(C2)C1C | O=C1CC2CC(C2)O1 | 128.127 | 28.6108 | -0.3173 | 3 | 1 |
105,900 | 2.10371 | 1.75247 | 1.18395 | 1.4413 | 82.34 | -0.2477 | 0.0716 | 0.3193 | 1,135.721 | 0.182298 | -387.019618 | -387.01105 | -387.010106 | -387.052715 | 33.494 | CCC12C(O)C3C1CC23 | CCC12C(O)C3C1CC32 | false | CCC12C(C)C3C1CC32 | C1C2C3CC2C13 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
11,788 | 3.84923 | 1.59606 | 1.47649 | 0.1028 | 81.24 | -0.2828 | 0.0838 | 0.3666 | 991.3202 | 0.202725 | -313.073197 | -313.065597 | -313.064653 | -313.10479 | 30.752 | CCC12CC(C1)CC2 | CCC12CCC(C1)C2 | false | CCC12CCC(C1)C2 | C1CC2CC1C2 | 110.2 | 34.682 | 2.5866 | 0 | 0 |
72,746 | 2.50142 | 1.75571 | 1.54199 | 1.8254 | 74.48 | -0.2397 | 0.0613 | 0.301 | 971.962 | 0.15914 | -422.965629 | -422.957878 | -422.956934 | -422.997595 | 30.567 | CC12COC11COC1C2 | CC12COC13COC3C2 | false | CC12CCC13CCC3C2 | C1OC23COC2CC13 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
122,310 | 4.77801 | 0.73315 | 0.70052 | 1.1123 | 80.33 | -0.232 | 0.0791 | 0.3111 | 1,686.5362 | 0.181174 | -424.17063 | -424.161185 | -424.160241 | -424.205846 | 34.206 | COCCC12CC1CO2 | COCCC12CC1CO2 | true | CCCCC12CCC1C2 | C1OC2CC12 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
119,295 | 2.05117 | 1.30886 | 0.94585 | 1.3921 | 85.71 | -0.2506 | 0.0533 | 0.3039 | 1,348.5171 | 0.180342 | -387.033491 | -387.023531 | -387.022587 | -387.068561 | 36.585 | COCC1(CCC1)C#C | C#CC1(COC)CCC1 | false | CCCC1(CC)CCC1 | C1CCC1 | 124.183 | 36.993 | 1.4363 | 1 | 0 |
75,530 | 2.14331 | 1.68406 | 0.98305 | 3.5913 | 77.12 | -0.2197 | -0.007 | 0.2127 | 1,188.423 | 0.148652 | -439.12165 | -439.1132 | -439.112256 | -439.154981 | 31.628 | CC1=CCOCC(=O)N1 | CC1=CCOCC(=O)N1 | true | CC1CCCCC(C)C1 | O=C1COCC=CN1 | 127.143 | 32.7187 | 0.0366 | 2 | 1 |
86,679 | 2.19389 | 1.5024 | 1.12533 | 2.6274 | 75.77 | -0.2424 | -0.0323 | 0.2101 | 1,157.1886 | 0.156624 | -423.003686 | -422.99454 | -422.993596 | -423.0383 | 33.341 | CC1OC(C=O)C11CC1 | CC1OC(C=O)C12CC2 | false | CCC1CC(C)C12CC2 | C1CC12COC2 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
7,499 | 3.67384 | 1.28026 | 1.15117 | 2.0683 | 71.59 | -0.2433 | 0.0769 | 0.3202 | 1,135.0772 | 0.175463 | -386.108489 | -386.099345 | -386.098401 | -386.142701 | 32.343 | COCC1(C)COC1 | COCC1(C)COC1 | true | CCCC1(C)CCC1 | C1COC1 | 116.16 | 30.802 | 0.6693 | 2 | 0 |
47,193 | 2.24315 | 1.70967 | 1.00824 | 4.0081 | 73.66 | -0.2567 | -0.0614 | 0.1952 | 1,120.6018 | 0.126625 | -437.963122 | -437.955449 | -437.954505 | -437.995853 | 28.714 | O=C1CCC=CC(=O)N1 | O=C1C=CCCC(=O)N1 | false | CC1CCCCC(C)C1 | O=C1C=CCCC(=O)N1 | 125.127 | 31.5237 | -0.0208 | 2 | 1 |
27,445 | 2.61828 | 1.78479 | 1.21158 | 5.109 | 73.21 | -0.2467 | -0.0902 | 0.1565 | 987.3719 | 0.103207 | -429.05773 | -429.050311 | -429.049367 | -429.089507 | 28.239 | NC1=NC(=N)N=CN=C1 | N=c1ncncc(N)n1 | false | CC1CCCCC(C)C1 | N=c1nccncn1 | 123.119 | 30.0941 | -1.06673 | 5 | 2 |
70,660 | 2.40934 | 1.45138 | 1.09022 | 2.8929 | 82.66 | -0.2404 | -0.0176 | 0.2228 | 1,182.9385 | 0.182609 | -387.110884 | -387.102075 | -387.101131 | -387.144637 | 33.678 | CC12CC1CCC2C=O | CC12CC1CCC2C=O | true | CCC1CCC2CC12C | C1CC2CC2C1 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
95,360 | 2.85519 | 1.49245 | 1.07999 | 1.4922 | 84.33 | -0.2341 | 0.0174 | 0.2515 | 1,168.79 | 0.1846 | -387.11037 | -387.102234 | -387.10129 | -387.143124 | 31.773 | CC1OCC2CCC=C12 | CC1OCC2CCC=C21 | false | CC1CCC2CCCC12 | C1=C2COCC2CC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
1,307 | 3.56803 | 2.63832 | 2.25229 | 4.1989 | 53.12 | -0.2585 | 0.0086 | 0.2671 | 662.6069 | 0.113257 | -361.731914 | -361.724741 | -361.723797 | -361.762913 | 25.64 | CC1(N)COC1=O | CC1(N)COC1=O | true | CC1CCC1(C)C | O=C1CCO1 | 101.105 | 23.5514 | -0.7394 | 3 | 1 |
17,509 | 4.80392 | 1.78759 | 1.62557 | 4.2858 | 69.25 | -0.2724 | 0.0169 | 0.2893 | 805.9271 | 0.120911 | -325.491721 | -325.48561 | -325.484666 | -325.521772 | 24.429 | N#CC12CC3C(C1)C23 | N#CC12CC3C(C1)C32 | false | CCC12CC3C(C1)C32 | C1C2CC3C1C23 | 105.14 | 27.75 | 1.16598 | 1 | 0 |
55,826 | 3.48834 | 1.08249 | 1.04527 | 3.5459 | 75.59 | -0.2351 | 0.0553 | 0.2904 | 1,233.4517 | 0.160402 | -419.214123 | -419.205254 | -419.204309 | -419.248708 | 33.175 | NC(=O)NC1C2CCC12 | NC(=O)NC1C2CCC21 | false | CC(C)CC1C2CCC21 | C1CC2CC12 | 126.159 | 32.7211 | 0.0631 | 1 | 2 |
17,740 | 6.40982 | 1.73162 | 1.65411 | 3.2711 | 65.88 | -0.2353 | 0.0692 | 0.3045 | 795.2316 | 0.119436 | -362.524232 | -362.518395 | -362.517451 | -362.553944 | 23.542 | C1OC11C2C3CN2C13 | C1C2C3N1C2C31CO1 | false | C1C2C3C1C2C31CC1 | C1C2C3N1C2C31CO1 | 109.128 | 26.455 | -0.5484 | 2 | 0 |
61,118 | 2.50783 | 1.24858 | 1.00642 | 3.1955 | 68.51 | -0.2803 | -0.077 | 0.2034 | 1,170.8356 | 0.09665 | -436.657647 | -436.648223 | -436.647279 | -436.692243 | 33.177 | OC(CC#C)(C=O)C#N | C#CCC(O)(C#N)C=O | false | CCCC(C)(CC)CC | 123.111 | 30.0768 | -0.53672 | 3 | 1 | |
132,877 | 3.06146 | 1.39337 | 0.959 | 5.9114 | 66.33 | -0.2142 | -0.0571 | 0.1571 | 1,107.5852 | 0.088973 | -497.890137 | -497.882649 | -497.881705 | -497.922112 | 28.297 | NC1=COC(=O)C(F)=C1 | Nc1coc(=O)c(F)c1 | false | CC1CCC(C)C(C)C1 | O=c1cccco1 | 129.09 | 29.3484 | 0.3611 | 3 | 1 |
74,944 | 3.32099 | 1.30207 | 1.11916 | 0.264 | 89.42 | -0.2258 | 0.0309 | 0.2567 | 1,184.7816 | 0.184807 | -349.992593 | -349.984658 | -349.983713 | -350.025044 | 31.578 | CC1=CC2CC=CC2C1 | CC1=CC2CC=CC2C1 | true | CC1CC2CCCC2C1 | C1=CC2CC=CC2C1 | 120.195 | 39.111 | 2.5287 | 0 | 0 |
34,690 | 3.98593 | 1.47858 | 1.35814 | 0.8577 | 79.68 | -0.222 | 0.0593 | 0.2813 | 971.307 | 0.137108 | -347.471837 | -347.465154 | -347.464209 | -347.502728 | 28.081 | C#CC1C2C3C2C2C3C12 | C#CC1C2C3C2C2C1C32 | false | CCC1C2C3C2C2C1C32 | C1C2C3C2C2C1C32 | 116.163 | 33.263 | 0.9874 | 0 | 0 |
66,023 | 2.38792 | 1.33338 | 1.12984 | 3.9663 | 73.66 | -0.2744 | -0.0148 | 0.2596 | 1,125.5483 | 0.124607 | -396.930732 | -396.92206 | -396.921115 | -396.96414 | 31.473 | CC1(CNC1C#N)C#N | CC1(C#N)CNC1C#N | false | CCC1CCC1(C)CC | C1CNC1 | 121.143 | 31.1237 | 0.01166 | 3 | 1 |
40,848 | 4.96861 | 1.22503 | 1.13598 | 1.9987 | 79.19 | -0.2406 | 0.0817 | 0.3222 | 1,106.787 | 0.160293 | -385.784836 | -385.77776 | -385.776815 | -385.81672 | 28.123 | C1C2C3C1C2C31COC1 | C1C2C3C1C2C31COC1 | true | C1CC2(C1)C1C3CC1C32 | C1C2C3C1C2C31COC1 | 122.167 | 31.829 | 0.8987 | 1 | 0 |
126,642 | 4.94352 | 0.79464 | 0.72662 | 1.3704 | 76.74 | -0.2132 | -0.0176 | 0.1957 | 1,566.5352 | 0.147639 | -431.415863 | -431.406488 | -431.405544 | -431.451333 | 32.792 | CCCN=C1NN=NN1 | CCCN=c1[nH]nn[nH]1 | false | CCCCC1CCCC1 | N=c1[nH]nn[nH]1 | 127.151 | 31.4544 | -0.5565 | 3 | 2 |
45,349 | 2.40535 | 1.7835 | 1.17109 | 4.2376 | 69.75 | -0.2323 | -0.0498 | 0.1825 | 1,023.0638 | 0.124732 | -437.904327 | -437.89683 | -437.895886 | -437.936931 | 28.536 | O=C1CC2NCC(=O)C12 | O=C1CNC2CC(=O)C12 | false | CC1CCC2CC(C)C12 | O=C1CNC2CC(=O)C12 | 125.127 | 29.9117 | -0.8837 | 3 | 1 |
73,970 | 2.80121 | 1.64933 | 1.20821 | 1.6945 | 82.95 | -0.2201 | 0.009 | 0.2291 | 1,072.0541 | 0.1599 | -385.837856 | -385.830106 | -385.829162 | -385.869994 | 30.336 | CC1=C2C3CC3C2OC1 | CC1=C2C3CC3C2OC1 | true | CC1CCC2C3CC3C12 | C1=C2C3CC3C2OC1 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
6,612 | 4.28425 | 1.42895 | 1.32521 | 2.1509 | 71.84 | -0.2384 | 0.0703 | 0.3087 | 1,001.0534 | 0.164499 | -365.025982 | -365.017797 | -365.016853 | -365.058221 | 31.984 | CC1(O)CC2(CN2)C1 | CC1(O)CC2(CN2)C1 | true | CC1(C)CC2(CC2)C1 | C1CC2(C1)CN2 | 113.16 | 30.5915 | -0.1268 | 2 | 2 |
6,957 | 2.53627 | 2.27668 | 1.66422 | 1.6432 | 67.38 | -0.2385 | -0.0223 | 0.2161 | 873.139 | 0.152327 | -384.975788 | -384.967493 | -384.966549 | -385.008222 | 30.884 | CC1(C)OCCC1=O | CC1(C)OCCC1=O | true | CC1CCCC1(C)C | O=C1CCOC1 | 114.144 | 29.655 | 0.7544 | 2 | 0 |
42,574 | 3.0536 | 2.12461 | 1.65258 | 4.1244 | 66.79 | -0.2265 | -0.0207 | 0.2058 | 815.5941 | 0.114993 | -420.588887 | -420.583138 | -420.582194 | -420.618882 | 24.143 | O=C1C2C3C2C2C3OC12 | O=C1C2OC3C2C2C1C32 | false | CC1C2CC3C2C2C1C32 | O=C1C2OC3C2C2C1C32 | 122.123 | 27.628 | -0.1715 | 2 | 0 |
28,878 | 2.45023 | 1.83174 | 1.05614 | 2.6525 | 75.67 | -0.2121 | -0.0136 | 0.1985 | 1,080.626 | 0.126259 | -434.143203 | -434.135139 | -434.134195 | -434.175465 | 30.947 | CC1=C(N)C(O)=NC=N1 | Cc1ncnc(O)c1N | false | CC1CCCC(C)C1C | c1cncnc1 | 125.131 | 32.8462 | 0.07282 | 4 | 2 |
3,237 | 5.34188 | 2.7421 | 2.3785 | 0.9706 | 52.35 | -0.2323 | 0.0608 | 0.2932 | 584.469 | 0.100856 | -344.360007 | -344.354299 | -344.353354 | -344.389026 | 22.833 | OC12CC1C1OC21 | OC12CC1C1OC12 | false | CC12CC1C1CC12 | C1C2C1C1OC21 | 98.101 | 21.7178 | -0.4816 | 2 | 1 |
48,563 | 3.00347 | 1.79456 | 1.27583 | 2.6846 | 69.33 | -0.2388 | -0.0344 | 0.2045 | 942.3294 | 0.111918 | -420.549528 | -420.542759 | -420.541815 | -420.580734 | 26.805 | O=CC12C=CC3C1OC23 | O=CC12C=CC3C1OC32 | false | CCC12CCC3C1CC32 | C1=CC2C3OC2C13 | 122.123 | 29.788 | 0.1387 | 2 | 0 |
94,927 | 2.32973 | 1.47008 | 1.20585 | 3.6974 | 76.31 | -0.2389 | -0.0191 | 0.2198 | 1,116.0217 | 0.159464 | -423.031536 | -423.02324 | -423.022296 | -423.064498 | 31.461 | CC1OCC2C(C=O)C12 | CC1OCC2C(C=O)C12 | true | CCC1C2CCC(C)C12 | C1OCC2CC12 | 126.155 | 31.948 | 0.4662 | 2 | 0 |
111,563 | 3.44844 | 1.38599 | 1.23249 | 0.3802 | 73.42 | -0.2414 | 0.0618 | 0.3032 | 1,078.5593 | 0.160351 | -422.971705 | -422.96439 | -422.963445 | -423.003684 | 29.229 | CCC1C2OC3C2OC13 | CCC1C2OC3C1OC23 | false | CCC1C2CC3C1CC23 | C1C2OC3C1OC23 | 126.155 | 31.103 | 0.561 | 2 | 0 |
6,627 | 4.91483 | 0.82496 | 0.79342 | 3.57 | 70.63 | -0.2424 | 0.0421 | 0.2845 | 1,469.5169 | 0.129597 | -379.937339 | -379.927778 | -379.926834 | -379.974298 | 32.344 | CC#CCNC(N)=O | CC#CCNC(N)=O | true | CCCCCC(C)C | 112.132 | 31.0361 | -0.322 | 1 | 2 | |
98,073 | 3.27431 | 0.94174 | 0.79538 | 2.0811 | 73.12 | -0.253 | -0.094 | 0.159 | 1,481.8876 | 0.154943 | -460.199383 | -460.188697 | -460.187753 | -460.236242 | 37.11 | CCC(=O)C(=O)C(C)O | CCC(=O)C(=O)C(C)O | true | CCC(C)C(C)C(C)C | 130.143 | 31.9858 | -0.0846 | 3 | 1 | |
68,711 | 2.43568 | 1.63813 | 1.34482 | 2.0739 | 79.3 | -0.239 | 0.0333 | 0.2723 | 1,023.5034 | 0.133901 | -384.602978 | -384.594775 | -384.59383 | -384.635387 | 31.969 | CC12CC1(C#C)C1OC21 | C#CC12CC1(C)C1OC12 | false | CCC12CC1(C)C1CC12 | C1C2C1C1OC21 | 120.151 | 32.651 | 0.797 | 1 | 0 |
79,024 | 4.66011 | 1.34221 | 1.28146 | 1.4246 | 82.14 | -0.2233 | 0.0953 | 0.3185 | 1,062.2024 | 0.173127 | -365.926303 | -365.919384 | -365.918439 | -365.957148 | 29.377 | CC1C2C3C4CC4N2C13 | CC1C2C3C4CC4N2C13 | true | CC1C2C3C4CC4C2C13 | C1C2C3C4CC3N4C12 | 121.183 | 33.964 | 0.7072 | 1 | 0 |
19,853 | 4.72934 | 2.07461 | 1.74861 | 2.2412 | 67.23 | -0.2272 | -0.0025 | 0.2247 | 758.423 | 0.120501 | -362.572684 | -362.566709 | -362.565765 | -362.602649 | 23.717 | C1OC2C3NC3C2=C1 | C1=C2C3NC3C2OC1 | false | C1CC2C(C1)C1CC21 | C1=C2C3NC3C2OC1 | 109.128 | 28.5347 | -0.3344 | 2 | 1 |
110,381 | 2.65596 | 1.66995 | 1.37857 | 1.3835 | 70.51 | -0.2324 | 0.0423 | 0.2747 | 986.9101 | 0.148669 | -438.977133 | -438.969522 | -438.968578 | -439.009163 | 29.76 | OCC1C2C3OCC3N12 | OCC1C2C3OCC3N12 | true | CCC1C2C3CCC3C12 | C1OC2C1N1CC21 | 127.143 | 30.0288 | -1.1875 | 3 | 1 |
116,221 | 2.33873 | 1.57111 | 1.09668 | 1.0638 | 75.14 | -0.2459 | 0.0764 | 0.3223 | 1,163.3065 | 0.171634 | -440.256142 | -440.247388 | -440.246444 | -440.290404 | 32.473 | COC1OCCC11CN1 | COC1OCCC12CN2 | false | CCC1CCCC12CC2 | C1CC2(CN2)CO1 | 129.159 | 32.0997 | -0.2788 | 3 | 1 |
58,763 | 3.04693 | 1.28446 | 1.24233 | 1.3896 | 82.28 | -0.2278 | 0.01 | 0.2378 | 1,137.7957 | 0.182668 | -387.056238 | -387.047715 | -387.046771 | -387.089084 | 34.064 | CC(O)C12CC(C1)C=C2 | CC(O)C12C=CC(C1)C2 | false | CC(C)C12CCC(C1)C2 | C1=CC2CC1C2 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
101,204 | 3.84333 | 0.80063 | 0.6973 | 3.1253 | 79.68 | -0.2404 | -0.017 | 0.2234 | 1,601.9076 | 0.180003 | -424.233686 | -424.22368 | -424.222736 | -424.269102 | 36.638 | CC(CO)C1CC(=O)C1 | CC(CO)C1CC(=O)C1 | true | CCC(C)C1CC(C)C1 | O=C1CCC1 | 128.171 | 33.9808 | 0.5939 | 2 | 1 |
61,944 | 5.5253 | 0.58757 | 0.5528 | 3.3272 | 86.23 | -0.2691 | 0.0306 | 0.2997 | 1,937.7694 | 0.168462 | -366.005049 | -365.994524 | -365.993579 | -366.041451 | 37.409 | CC(CCC#C)CC#N | C#CCCC(C)CC#N | false | CCCCC(C)CCC | 121.183 | 37.461 | 1.94958 | 1 | 0 | |
44,743 | 3.178 | 1.74794 | 1.54506 | 5.6054 | 64.76 | -0.2784 | -0.0299 | 0.2485 | 877.6596 | 0.115384 | -457.808118 | -457.801869 | -457.800924 | -457.838751 | 25.264 | O=C1OC2CC(O1)C=C2 | O=C1OC2C=CC(C2)O1 | false | CC1CC2CCC(C1)C2 | O=C1OC2C=CC(C2)O1 | 126.111 | 28.899 | 0.8503 | 3 | 0 |
26,707 | 2.33579 | 1.62322 | 0.9651 | 1.5237 | 66.23 | -0.1696 | 0.0427 | 0.2123 | 1,142.8012 | 0.112102 | -491.087923 | -491.078578 | -491.077634 | -491.121521 | 34.094 | NC1=C(O)C(O)=C(N)O1 | Nc1oc(N)c(O)c1O | false | CC1CC(C)C(C)C1C | c1ccoc1 | 130.103 | 30.8624 | -0.1448 | 5 | 4 |
113,611 | 3.60774 | 0.7117 | 0.62644 | 3.6764 | 78.01 | -0.2834 | -0.0637 | 0.2197 | 1,667.9972 | 0.09946 | -436.635997 | -436.627116 | -436.626172 | -436.670859 | 30.741 | OCC1OC1C#CC#N | N#CC#CC1OC1CO | false | CCCCC1CC1CC | C1CO1 | 123.111 | 29.1358 | -0.72692 | 3 | 1 |
21,736 | 5.6316 | 2.2313 | 1.59811 | 2.8101 | 55.42 | -0.2411 | -0.0745 | 0.1665 | 688.6039 | 0.061743 | -413.415821 | -413.410601 | -413.409657 | -413.445 | 20.093 | O1C=C2ON=NC2=C1 | c1occ2onnc12 | false | C1CC2CCCC2C1 | c1occ2onnc12 | 110.072 | 24.07 | 0.8158 | 4 | 0 |
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