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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
49,942 | 2.57625 | 1.32717 | 1.00708 | 1.5426 | 82.11 | -0.2444 | -0.0082 | 0.2363 | 1,176.3377 | 0.10939 | -379.563007 | -379.553972 | -379.553028 | -379.596711 | 33.307 | N=CN1CC1(C#C)C#C | C#CC1(C#C)CN1C=N | false | CCC1CC1(CC)CC | C1CN1 | 118.139 | 35.8867 | -0.08573 | 1 | 1 |
82,893 | 2.48343 | 1.95202 | 1.45978 | 2.1643 | 77.79 | -0.2189 | 0.07 | 0.2888 | 977.988 | 0.172489 | -403.089326 | -403.081643 | -403.080698 | -403.120895 | 31.491 | CC1N2CC3CC2C13O | CC1N2CC3CC2C31O | false | CC1C2CC3CC2C31C | C1C2CN3CC2C13 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
131,386 | 3.1692 | 1.28651 | 0.97141 | 1.7426 | 67.82 | -0.2218 | 0.0186 | 0.2404 | 1,155.0001 | 0.114014 | -453.938786 | -453.93105 | -453.930105 | -453.97161 | 28.723 | OC1=NNC=C1C1CO1 | Oc1n[nH]cc1C1CO1 | false | CC1CCCC1C1CC1 | c1n[nH]cc1C1CO1 | 126.115 | 28.9455 | 0.1866 | 3 | 2 |
55,142 | 3.44778 | 1.35917 | 1.2155 | 2.9873 | 71.12 | -0.2332 | 0.0323 | 0.2656 | 1,059.6551 | 0.149706 | -439.09953 | -439.09195 | -439.091006 | -439.131747 | 30.041 | NC(=O)C1OC2CC1C2 | NC(=O)C1OC2CC1C2 | true | CC(C)C1CC2CC1C2 | C1OC2CC1C2 | 127.143 | 30.5794 | -0.3509 | 2 | 1 |
44,505 | 4.38244 | 1.41701 | 1.22707 | 2.9767 | 68.42 | -0.2579 | 0.0035 | 0.2614 | 985.9223 | 0.127145 | -437.858437 | -437.852084 | -437.85114 | -437.88933 | 25.657 | O=C1CC2C3NC2C3O1 | O=C1CC2C3NC2C3O1 | true | CC1CC2C3CC2C3C1 | O=C1CC2C3NC2C3O1 | 125.127 | 28.6987 | -0.7279 | 3 | 1 |
708 | 7.5551 | 4.04959 | 3.93446 | 1.6601 | 52.06 | -0.2059 | 0.0799 | 0.2857 | 426.3704 | 0.109564 | -249.25941 | -249.254832 | -249.253888 | -249.286862 | 18.749 | C1C2C1C1NC21 | C1C2C1C1NC21 | true | C1C2C1C1CC21 | C1C2C1C1NC21 | 81.118 | 22.3087 | -0.0235 | 1 | 1 |
119,778 | 3.91619 | 0.8172 | 0.70933 | 2.0858 | 83.18 | -0.2262 | 0.0236 | 0.2498 | 1,650.0938 | 0.180739 | -424.221496 | -424.211578 | -424.210634 | -424.257218 | 35.051 | COCC1=CC(C)OC1 | COCC1=CC(C)OC1 | true | CCCC1CCC(C)C1 | C1=CCOC1 | 128.171 | 35.373 | 0.9779 | 2 | 0 |
11,398 | 3.48923 | 1.58931 | 1.45536 | 2.4911 | 69.35 | -0.252 | -0.0001 | 0.2519 | 953.4529 | 0.15411 | -384.934488 | -384.926495 | -384.925551 | -384.967145 | 29.781 | COC1CC(O)C=C1 | COC1C=CC(O)C1 | false | CCC1CCC(C)C1 | C1=CCCC1 | 114.144 | 30.5608 | 0.3222 | 2 | 1 |
7,914 | 3.44258 | 1.80558 | 1.28148 | 5.9986 | 68.95 | -0.2198 | 0.0013 | 0.2211 | 937.4212 | 0.131788 | -379.979696 | -379.971898 | -379.970954 | -380.011405 | 29.762 | CC1NC(=O)C=C1N | CC1NC(=O)C=C1N | true | CC1CC(C)C(C)C1 | O=C1C=CCN1 | 112.132 | 29.8751 | -0.6527 | 2 | 2 |
43,610 | 2.39203 | 1.39389 | 1.01808 | 3.2247 | 75.35 | -0.2567 | 0 | 0.2567 | 1,145.496 | 0.097651 | -399.490418 | -399.481667 | -399.480723 | -399.524168 | 32.49 | O=C1CC(N1)(C#C)C#C | C#CC1(C#C)CC(=O)N1 | false | CCC1(CC)CC(C)C1 | O=C1CCN1 | 119.123 | 33.1567 | -0.4885 | 1 | 1 |
66,956 | 2.8958 | 1.62775 | 1.22045 | 2.8499 | 76.26 | -0.2553 | 0.0262 | 0.2814 | 1,023.4372 | 0.136757 | -380.822107 | -380.814519 | -380.813574 | -380.85404 | 29.338 | CC12C3C(CN13)C2C#N | CC12C(C#N)C3CN1C32 | false | CCC1C2CC3C2C13C | C1C2CN3C1C23 | 120.155 | 31.492 | 0.21248 | 2 | 0 |
103,432 | 2.2749 | 1.39 | 1.29325 | 1.8413 | 77.61 | -0.2518 | 0.0668 | 0.3186 | 1,154.4644 | 0.18002 | -424.191397 | -424.181802 | -424.180858 | -424.225273 | 36.498 | CCC1(O)C2OC2C1C | CCC1(O)C(C)C2OC21 | false | CCC1(C)C(C)C2CC21 | C1CC2OC12 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
25,620 | 3.45304 | 0.97213 | 0.7658 | 3.4066 | 90.8 | -0.201 | 0.002 | 0.203 | 1,474.7057 | 0.136046 | -380.904542 | -380.895168 | -380.894224 | -380.94063 | 32.541 | CC#CC1=C(C)N=CN1 | CC#Cc1[nH]cnc1C | false | CCCC1CCCC1C | c1c[nH]cn1 | 120.155 | 35.8767 | 1.08952 | 1 | 1 |
126,735 | 3.36358 | 1.06252 | 0.85464 | 5.4431 | 79.46 | -0.2437 | -0.0436 | 0.2001 | 1,345.4701 | 0.136544 | -418.044191 | -418.035688 | -418.034743 | -418.078475 | 30.342 | CCN1C=CC(C=O)=N1 | CCn1ccc(C=O)n1 | false | CCC1CCC(CC)C1 | c1cn[nH]c1 | 124.143 | 33.2885 | 0.7155 | 3 | 0 |
71,918 | 2.54992 | 1.97228 | 1.40923 | 1.4891 | 75.09 | -0.2255 | -0.0224 | 0.2031 | 959.3419 | 0.148241 | -401.906376 | -401.898857 | -401.897913 | -401.93814 | 29.473 | CC12CN3CC(C13)C2=O | CC12CN3CC(C1=O)C32 | false | CC1C2CC3CC1(C)C32 | O=C1C2CN3CC1C23 | 123.155 | 31.965 | -0.1106 | 2 | 0 |
26,475 | 3.54033 | 1.30772 | 1.03947 | 3.2795 | 82.5 | -0.2051 | 0.0384 | 0.2435 | 1,175.2914 | 0.161203 | -382.106118 | -382.097958 | -382.097014 | -382.139086 | 31.762 | CC1(CC1)C1=NC=CN1 | CC1(c2ncc[nH]2)CC1 | false | CC1(C2CCCC2)CC1 | c1c[nH]c(C2CC2)n1 | 122.171 | 35.1737 | 1.4612 | 1 | 1 |
46,647 | 2.4336 | 1.55811 | 1.41283 | 2.2104 | 74.54 | -0.2424 | -0.0308 | 0.2116 | 995.9984 | 0.123992 | -400.710649 | -400.702892 | -400.701948 | -400.742997 | 29.847 | O=C1CCN2C(C#C)C12 | C#CC1C2C(=O)CCN12 | false | CCC1C2CCC(C)C12 | O=C1CCN2CC12 | 121.139 | 32.739 | -0.3548 | 2 | 0 |
89,377 | 2.61842 | 1.34945 | 1.08958 | 2.3911 | 78.36 | -0.2469 | 0.0748 | 0.3218 | 1,190.7311 | 0.181913 | -424.226724 | -424.217566 | -424.216622 | -424.259757 | 36.204 | CC12CC1(O)CC(O)C2 | CC12CC(O)CC1(O)C2 | false | CC1CC2(C)CC2(C)C1 | C1CC2CC2C1 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
124,697 | 3.97789 | 0.93885 | 0.91724 | 1.5342 | 69.55 | -0.2708 | -0.0264 | 0.2445 | 1,309.7606 | 0.136753 | -451.309921 | -451.301068 | -451.300124 | -451.344596 | 31.105 | CC(CO)C1=NNN=N1 | CC(CO)c1nn[nH]n1 | false | CCC(C)C1CCCC1 | c1nn[nH]n1 | 128.135 | 29.6785 | -0.7045 | 4 | 2 |
21,309 | 7.24043 | 1.1017 | 0.96817 | 1.9987 | 67.03 | -0.2319 | 0.0284 | 0.2603 | 1,170.4481 | 0.131907 | -379.925764 | -379.917911 | -379.916967 | -379.959907 | 27.221 | COCC1=CNN=C1 | COCc1cn[nH]c1 | false | CCCC1CCCC1 | c1cn[nH]c1 | 112.132 | 29.3007 | 0.5561 | 2 | 1 |
41,934 | 3.08388 | 1.38931 | 1.02302 | 0.2369 | 90.57 | -0.2333 | 0.0294 | 0.2626 | 1,227.6174 | 0.210088 | -351.190614 | -351.182752 | -351.181808 | -351.222916 | 32.027 | C1CC2CCC=CC2C1 | C1=CC2CCCC2CC1 | false | C1CCC2CCCC2C1 | C1=CC2CCCC2CC1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
61,005 | 2.86148 | 1.01092 | 0.88655 | 3.3779 | 75.44 | -0.2505 | -0.0323 | 0.2183 | 1,337.3509 | 0.145919 | -439.100574 | -439.09119 | -439.090246 | -439.135444 | 33.126 | CN(C=O)C1CC1C=O | CN(C=O)C1CC1C=O | true | CCC(C)C1CC1CC | C1CC1 | 127.143 | 31.786 | -0.338 | 2 | 0 |
76,940 | 2.76812 | 1.20339 | 1.12193 | 2.6917 | 76.29 | -0.2564 | -0.0639 | 0.1926 | 1,156.1757 | 0.133195 | -417.995446 | -417.985906 | -417.984962 | -418.029504 | 33.936 | CN1C(C=O)C1(C)C#N | CN1C(C=O)C1(C)C#N | true | CCC1C(C)C1(C)CC | C1CN1 | 124.143 | 31.633 | -0.21842 | 3 | 0 |
53,081 | 4.66616 | 0.90844 | 0.80261 | 1.3909 | 86.86 | -0.2361 | -0.0282 | 0.2078 | 1,450.0498 | 0.136284 | -380.832179 | -380.823677 | -380.822733 | -380.867782 | 30.415 | CC#CC1=NCC2CN12 | CC#CC1=NCC2CN12 | true | CCCC1CCC2CC12 | C1=NCC2CN12 | 120.155 | 36.246 | 0.106 | 2 | 0 |
103,166 | 1.99357 | 1.42523 | 1.0828 | 1.3987 | 73.67 | -0.2504 | 0.0515 | 0.3019 | 1,213.5461 | 0.180352 | -461.342068 | -461.331809 | -461.330864 | -461.376802 | 38.479 | CC1(CO)C(O)CC1O | CC1(CO)C(O)CC1O | true | CCC1(C)C(C)CC1C | C1CCC1 | 132.159 | 31.8234 | -0.8895 | 3 | 3 |
59,642 | 2.83519 | 1.00558 | 0.87054 | 1.3218 | 88.64 | -0.2593 | 0.0744 | 0.3337 | 1,481.7124 | 0.229278 | -389.515218 | -389.505163 | -389.504219 | -389.550329 | 38.772 | CC(C)C1CCC(O)C1 | CC(C)C1CCC(O)C1 | true | CC1CCC(C(C)C)C1 | C1CCCC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
17,231 | 4.86458 | 1.77408 | 1.55182 | 2.9806 | 69.82 | -0.2437 | -0.0222 | 0.2215 | 834.3482 | 0.131256 | -346.565048 | -346.558539 | -346.557595 | -346.595711 | 25.251 | O=CC12CC3CC1C23 | O=CC12CC3CC1C32 | false | CCC12CC3CC1C32 | C1C2CC3C1C23 | 108.14 | 28.201 | 0.8413 | 1 | 0 |
95,938 | 2.10466 | 1.56085 | 1.1963 | 3.2975 | 71.38 | -0.254 | -0.0244 | 0.2297 | 1,112.5179 | 0.157703 | -460.167868 | -460.158527 | -460.157583 | -460.202795 | 33.952 | CC1(COCC1O)C=O | CC1(C=O)COCC1O | false | CCC1(C)CCCC1C | C1CCOC1 | 130.143 | 30.9968 | -0.4173 | 3 | 1 |
96,012 | 2.97267 | 1.127 | 0.96133 | 1.3436 | 85.25 | -0.2604 | 0.0694 | 0.3298 | 1,340.883 | 0.207115 | -388.291644 | -388.28239 | -388.281446 | -388.326415 | 35.23 | OC1CCCC1C1CC1 | OC1CCCC1C1CC1 | true | CC1CCCC1C1CC1 | C1CCC(C2CC2)C1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
109,350 | 3.12317 | 1.32108 | 1.0326 | 4.1682 | 76.93 | -0.2417 | -0.0005 | 0.2412 | 1,178.0815 | 0.161157 | -419.190527 | -419.182496 | -419.181552 | -419.22308 | 31.107 | OCC1=NCCC2CN12 | OCC1=NCCC2CN12 | true | CCC1CCCC2CC12 | C1=NCCC2CN12 | 126.159 | 34.4988 | -0.5349 | 3 | 1 |
56,205 | 3.81086 | 0.86666 | 0.81008 | 1.906 | 68.49 | -0.2422 | 0.0255 | 0.2678 | 1,425.8569 | 0.146684 | -476.215562 | -476.20621 | -476.205266 | -476.25166 | 32.82 | NC(=O)COC1COC1 | NC(=O)COC1COC1 | true | CC(C)CCC1CCC1 | C1COC1 | 131.131 | 29.7534 | -1.1129 | 3 | 1 |
29,008 | 3.05307 | 1.55102 | 1.03496 | 2.3554 | 77.19 | -0.2531 | -0.0837 | 0.1694 | 1,082.0483 | 0.113361 | -416.87287 | -416.865212 | -416.864267 | -416.905235 | 28.015 | CC1=NC=CN=C1C=O | Cc1nccnc1C=O | false | CCC1CCCCC1C | c1cnccn1 | 122.127 | 32.1565 | 0.59752 | 3 | 0 |
102,442 | 1.95698 | 1.37499 | 0.91265 | 3.3666 | 83.99 | -0.2341 | -0.0377 | 0.1965 | 1,340.8459 | 0.17012 | -399.348158 | -399.337757 | -399.336813 | -399.384268 | 36.721 | CCN(CC)C(=N)C#N | CCN(CC)C(=N)C#N | true | CCC(C)C(CC)CC | 125.175 | 36.2607 | 0.82905 | 2 | 1 | |
59,065 | 2.09486 | 1.37243 | 1.03811 | 3.0685 | 83.47 | -0.2454 | 0.0146 | 0.26 | 1,266.1662 | 0.180741 | -383.260771 | -383.250517 | -383.249573 | -383.29587 | 37.229 | CC(C)C1C(C#N)N1C | CC(C)C1C(C#N)N1C | true | CCC1C(C)C1C(C)C | C1CN1 | 124.187 | 35.79 | 0.84858 | 2 | 0 |
129,964 | 5.54931 | 0.97081 | 0.88483 | 3.1336 | 75.84 | -0.2133 | 0.0294 | 0.2428 | 1,314.7368 | 0.138781 | -414.207786 | -414.199638 | -414.198694 | -414.241156 | 30.625 | NC1=NC(=NN1)C1CC1 | Nc1nc(C2CC2)n[nH]1 | false | CC1CCC(C2CC2)C1 | c1nc(C2CC2)n[nH]1 | 124.147 | 32.7701 | 0.2643 | 3 | 2 |
34,002 | 3.46868 | 1.35091 | 1.11521 | 4.2419 | 74.4 | -0.2632 | -0.0001 | 0.2631 | 1,079.3534 | 0.125387 | -400.759214 | -400.751724 | -400.75078 | -400.791213 | 28.664 | N#CC12CC=CCC1O2 | N#CC12CC=CCC1O2 | true | CCC12CCCCC1C2 | C1=CCC2OC2C1 | 121.139 | 31.591 | 0.99758 | 2 | 0 |
73,769 | 2.12989 | 1.9683 | 1.10751 | 5.5331 | 78.34 | -0.2115 | -0.0248 | 0.1867 | 1,079.4716 | 0.136737 | -418.020942 | -418.012492 | -418.011548 | -418.053891 | 31.941 | CC1=C(N)C2NC2C1=O | CC1=C(N)C2NC2C1=O | true | CC1C(C)C2CC2C1C | O=C1C=CC2NC12 | 124.143 | 32.6061 | -0.8578 | 3 | 2 |
107,908 | 3.64515 | 1.24352 | 1.16938 | 3.3525 | 64.93 | -0.2346 | -0.009 | 0.2256 | 1,062.4511 | 0.111391 | -457.698493 | -457.690909 | -457.689965 | -457.731022 | 28.6 | OCC12OC3C1C2C3=O | O=C1C2OC3(CO)C1C23 | false | CCC12CC3C(C)C1C32 | O=C1C2OC3C1C23 | 126.111 | 26.6768 | -1.055 | 3 | 1 |
53,202 | 3.12223 | 1.04885 | 0.8529 | 3.2469 | 80.44 | -0.2364 | -0.0075 | 0.2289 | 1,364.2758 | 0.124276 | -396.921227 | -396.912176 | -396.911232 | -396.956907 | 31.481 | CC#CC1N=CNC1=N | CC#CC1N=CNC1=N | true | CCCC1CCCC1C | N=C1CN=CN1 | 121.143 | 36.5924 | -0.01293 | 2 | 2 |
56,990 | 3.0502 | 1.22399 | 0.98494 | 3.9875 | 72.05 | -0.2577 | 0.0174 | 0.275 | 1,191.5458 | 0.136405 | -417.960938 | -417.952612 | -417.951668 | -417.994231 | 31.146 | NC(C#N)C1OC2CC12 | N#CC(N)C1OC2CC21 | false | CCC(C)C1CC2CC21 | C1OC2CC12 | 124.143 | 30.3564 | -0.37542 | 3 | 1 |
46,377 | 3.60886 | 0.98126 | 0.84947 | 2.7029 | 77.4 | -0.2229 | 0.0239 | 0.2468 | 1,385.6618 | 0.159872 | -419.168844 | -419.16021 | -419.159266 | -419.20318 | 31.982 | N=C1OCC1NC1CC1 | N=C1OCC1NC1CC1 | true | CC1CCC1CC1CC1 | N=C1OCC1NC1CC1 | 126.159 | 33.6244 | 0.11447 | 3 | 2 |
121,527 | 2.8159 | 0.98014 | 0.7516 | 7.8809 | 77.22 | -0.2538 | -0.0174 | 0.2364 | 1,473.3073 | 0.147729 | -439.086971 | -439.077398 | -439.076454 | -439.12211 | 33.98 | [NH3+]CCCC#CC([O-])=O | [NH3+]CCCC#CC(=O)[O-] | false | CCCCCCC(C)C | 127.143 | 29.7721 | -2.2382 | 2 | 1 | |
120,914 | 3.16692 | 1.01811 | 0.90181 | 1.7139 | 82.99 | -0.2281 | 0.0701 | 0.2982 | 1,412.7708 | 0.193366 | -404.296687 | -404.287125 | -404.286181 | -404.331552 | 35.359 | CCOC1CN2C(C)C12 | CCOC1CN2C(C)C12 | true | CCCC1CC2C(C)C12 | C1CN2CC12 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
24,496 | 3.94614 | 1.7044 | 1.19029 | 1.6253 | 81.78 | -0.2141 | -0.0226 | 0.1915 | 965.5423 | 0.118072 | -379.768592 | -379.762535 | -379.761591 | -379.798738 | 25.115 | N1C=CC2=C1N=CC=C2 | c1cnc2[nH]ccc2c1 | false | C1CCC2CCCC2C1 | c1cnc2[nH]ccc2c1 | 118.139 | 36.0937 | 1.5629 | 1 | 1 |
100,009 | 2.41604 | 1.18699 | 1.09988 | 1.3714 | 87.91 | -0.2624 | 0.0737 | 0.3361 | 1,305.0129 | 0.226453 | -389.477193 | -389.466163 | -389.465219 | -389.513263 | 42.169 | CC(C)(CO)C1(C)CC1 | CC(C)(CO)C1(C)CC1 | true | CCC(C)(C)C1(C)CC1 | C1CC1 | 128.215 | 38.2078 | 1.805 | 1 | 1 |
19,916 | 4.47895 | 1.46044 | 1.31801 | 1.1681 | 70.76 | -0.2076 | 0.0765 | 0.2841 | 974.444 | 0.154174 | -347.709334 | -347.702014 | -347.70107 | -347.740962 | 28.791 | OCC1C2C3CC3C12 | OCC1C2C3CC3C12 | true | CCC1C2C3CC3C12 | C1C2C1C1CC21 | 110.156 | 29.1528 | 0.4906 | 1 | 1 |
25,791 | 4.1957 | 1.1147 | 0.88072 | 1.2457 | 68.12 | -0.2122 | -0.0258 | 0.1864 | 1,211.0768 | 0.102721 | -470.088748 | -470.080646 | -470.079702 | -470.121523 | 29.981 | NC(=O)C1=NC(O)=CN1 | NC(=O)c1nc(O)c[nH]1 | false | CC1CCC(C(C)C)C1 | c1c[nH]cn1 | 127.103 | 28.7704 | -0.7858 | 3 | 3 |
55,762 | 4.00927 | 0.97983 | 0.92671 | 3.4756 | 80.98 | -0.2333 | 0.0326 | 0.2659 | 1,358.5494 | 0.170366 | -403.156152 | -403.14689 | -403.145946 | -403.191574 | 33.968 | CC(=O)NC12CC1CC2 | CC(=O)NC12CCC1C2 | false | CC(C)CC12CCC1C2 | C1CC2CC12 | 125.171 | 33.8887 | 0.675 | 1 | 1 |
20,740 | 3.33452 | 2.42104 | 1.41472 | 3.8884 | 68.52 | -0.2267 | -0.0367 | 0.19 | 828.4181 | 0.109655 | -374.920248 | -374.913384 | -374.912439 | -374.951329 | 25.631 | CC1=NNC=NC1=N | Cc1n[nH]cnc1=N | false | CC1CCCCC1C | N=c1cn[nH]cn1 | 110.12 | 26.9744 | -0.40741 | 3 | 2 |
110,487 | 3.19701 | 1.52803 | 1.35335 | 0.531 | 83.31 | -0.2026 | 0.0096 | 0.2123 | 1,039.7884 | 0.17223 | -365.966422 | -365.958863 | -365.957919 | -365.998304 | 30.797 | CCN1C2C3C=CC1C23 | CCN1C2C=CC3C2C31 | false | CCC1C2CCC3C1C23 | C1=CC2C3NC1C23 | 121.183 | 36.076 | 0.8749 | 1 | 0 |
112,925 | 3.11804 | 0.98847 | 0.79289 | 1.1914 | 88.18 | -0.2396 | 0.0249 | 0.2645 | 1,509.0879 | 0.206414 | -388.313202 | -388.303681 | -388.302737 | -388.347474 | 36.539 | CCC1CC(O)CC=C1 | CCC1C=CCC(O)C1 | false | CCC1CCCC(C)C1 | C1=CCCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
13,038 | 4.93518 | 1.24334 | 1.04173 | 0.5856 | 64.56 | -0.2582 | -0.041 | 0.2172 | 1,069.685 | 0.104429 | -382.495743 | -382.487862 | -382.486917 | -382.528698 | 27.889 | O=C1COC1CC#C | C#CCC1OCC1=O | false | CCCC1CCC1C | O=C1COC1 | 110.112 | 28.197 | -0.0224 | 2 | 0 |
66,797 | 3.28414 | 1.92562 | 1.92542 | 0.1159 | 80.83 | -0.2515 | 0.0699 | 0.3215 | 853.4822 | 0.160819 | -348.645191 | -348.639 | -348.638056 | -348.675235 | 27.195 | CC12C3C4C5C3C1C5C24 | CC12C3C4C5C3C1C5C42 | false | CC12C3C4C5C3C1C5C42 | C12C3C4C1C1C2C3C41 | 118.179 | 32.537 | 1.3741 | 0 | 0 |
130,197 | 2.44988 | 1.83911 | 1.05123 | 4.3362 | 76.38 | -0.1755 | -0.0127 | 0.1628 | 1,056.6447 | 0.114749 | -450.137448 | -450.129328 | -450.128384 | -450.169571 | 31.56 | NC1=NNC=C(O)C1=N | N=c1c(O)c[nH]nc1N | false | CC1CCCC(C)C1C | N=c1cc[nH]nc1 | 126.119 | 30.5196 | -0.82303 | 4 | 4 |
61,004 | 2.14946 | 1.56041 | 1.19067 | 2.215 | 74.32 | -0.2414 | -0.0382 | 0.2033 | 1,114.8146 | 0.144233 | -439.069073 | -439.059611 | -439.058667 | -439.103658 | 33.461 | CC(C=O)N1CC1C=O | CC(C=O)N1CC1C=O | true | CCC(C)C1CC1CC | C1CN1 | 127.143 | 32.084 | -0.5431 | 3 | 0 |
2,533 | 3.25634 | 2.09504 | 1.3522 | 0.8236 | 66.75 | -0.2624 | 0.039 | 0.3014 | 916.5282 | 0.145426 | -309.676929 | -309.668207 | -309.667263 | -309.709861 | 30.661 | CCC(OC)C#C | C#CC(CC)OC | false | CCC(CC)CC | 98.145 | 29.921 | 1.0446 | 1 | 0 | |
11,226 | 4.80078 | 1.41068 | 1.2112 | 1.3958 | 68.33 | -0.2519 | 0.0188 | 0.2708 | 998.2507 | 0.118138 | -362.649422 | -362.641535 | -362.640591 | -362.682304 | 28.159 | CC1=NC(CO1)C#C | C#CC1COC(C)=N1 | false | CCC1CCC(C)C1 | C1=NCCO1 | 109.128 | 31.682 | 0.4368 | 2 | 0 |
63,388 | 3.11426 | 1.14948 | 0.97759 | 0.4826 | 78.38 | -0.2556 | 0.0352 | 0.2909 | 1,250.1144 | 0.155326 | -422.981183 | -422.971459 | -422.970515 | -423.014916 | 37.761 | CC1(O)CC(O)(C1)C#C | C#CC1(O)CC(C)(O)C1 | false | CCC1(C)CC(C)(C)C1 | C1CCC1 | 126.155 | 33.6406 | -0.1045 | 2 | 2 |
99,475 | 1.93856 | 1.24309 | 0.85381 | 3.8388 | 76.89 | -0.2444 | -0.0414 | 0.203 | 1,413.0071 | 0.156877 | -419.226914 | -419.216293 | -419.215348 | -419.263693 | 36.398 | CCC(=O)C(NC)C#N | CCC(=O)C(C#N)NC | false | CCC(C)C(CC)CC | 126.159 | 33.7587 | 0.07708 | 3 | 1 | |
64,364 | 2.00468 | 1.82128 | 1.36557 | 1.4328 | 84.55 | -0.226 | 0.0765 | 0.3024 | 1,105.909 | 0.20522 | -388.290484 | -388.281163 | -388.280219 | -388.324175 | 36.533 | CC1(C)CCOC11CC1 | CC1(C)CCOC12CC2 | false | CC1(C)CCCC12CC2 | C1COC2(C1)CC2 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
83,077 | 2.80223 | 1.5527 | 1.30593 | 4.888 | 67.03 | -0.2296 | -0.0237 | 0.206 | 979.72 | 0.112608 | -453.938473 | -453.930757 | -453.929813 | -453.970533 | 29.254 | OC1C2NC=NC12C=O | O=CC12N=CNC1C2O | false | CCC12CCCC1C2C | C1=NC2CC2N1 | 126.115 | 30.2175 | -1.7013 | 4 | 2 |
28,921 | 2.30254 | 1.83659 | 1.027 | 1.1791 | 80.94 | -0.1873 | 0.0249 | 0.2123 | 1,113.866 | 0.137714 | -418.074662 | -418.066048 | -418.065104 | -418.108075 | 33.466 | NC1=CC=CC(N)=C1O | Nc1cccc(N)c1O | false | CC1CCCC(C)C1C | c1ccccc1 | 124.143 | 36.9316 | 0.5566 | 3 | 3 |
89,933 | 3.1532 | 1.34948 | 1.10637 | 2.4792 | 73.73 | -0.2526 | -0.0014 | 0.2512 | 1,111.0069 | 0.136358 | -417.972186 | -417.964077 | -417.963132 | -418.004872 | 30.521 | CC1NC2(COC12)C#N | CC1NC2(C#N)COC12 | false | CCC12CCC1C(C)C2 | C1OC2CNC12 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
122,738 | 12.13748 | 0.39764 | 0.38876 | 4.2882 | 86.12 | -0.2649 | -0.0595 | 0.2053 | 2,697.3134 | 0.155587 | -423.000189 | -422.989233 | -422.988289 | -423.038798 | 35.806 | CCOCCC#CC=O | CCOCCC#CC=O | true | CCCCCCCCC | 126.155 | 34.95 | 0.6153 | 2 | 0 | |
56,720 | 2.04404 | 1.4153 | 1.25951 | 1.4073 | 72.62 | -0.2672 | 0.0064 | 0.2736 | 1,099.115 | 0.10802 | -420.517337 | -420.507941 | -420.506997 | -420.551627 | 34.283 | OC(C#C)C1(CO1)C#C | C#CC(O)C1(C#C)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 122.123 | 32.3558 | -0.6173 | 2 | 1 |
133,216 | 2.44344 | 1.74526 | 1.02446 | 1.2373 | 69.85 | -0.2411 | -0.057 | 0.1841 | 1,065.476 | 0.100006 | -477.946386 | -477.938755 | -477.93781 | -477.978587 | 28.617 | CC1=NOC=C(F)C1=N | Cc1nocc(F)c1=N | false | CC1CCCC(C)C1C | N=c1cconc1 | 128.106 | 27.0527 | 0.60159 | 3 | 1 |
6,979 | 2.39278 | 2.12978 | 1.54588 | 1.3507 | 76.77 | -0.2584 | 0.0704 | 0.3288 | 964.2655 | 0.200356 | -350.226972 | -350.217978 | -350.217034 | -350.259777 | 34.677 | CC1(C)CCCC1O | CC1(C)CCCC1O | true | CC1CCCC1(C)C | C1CCCC1 | 114.188 | 33.6388 | 1.5574 | 1 | 1 |
14,065 | 3.5244 | 1.58839 | 1.46445 | 3.2344 | 60.84 | -0.2354 | 0.0421 | 0.2776 | 907.0374 | 0.129528 | -420.814289 | -420.80647 | -420.805526 | -420.846511 | 28.744 | OC1C(O)C11COC1 | OC1C(O)C12COC2 | false | CC1C(C)C12CCC2 | C1CC12COC2 | 116.116 | 25.2656 | -1.2616 | 3 | 2 |
45,127 | 2.8794 | 1.71148 | 1.15984 | 6.6114 | 63.24 | -0.2608 | -0.0534 | 0.2074 | 990.6669 | 0.101958 | -473.856689 | -473.849439 | -473.848495 | -473.889086 | 27.177 | O=C1NC2CC2OC1=O | O=C1NC2CC2OC1=O | true | CC1CC2CC2CC1C | O=C1NC2CC2OC1=O | 127.099 | 26.4277 | -1.1997 | 3 | 1 |
56,986 | 2.88674 | 1.24673 | 0.98541 | 5.2789 | 75.75 | -0.2376 | 0.0287 | 0.2663 | 1,205.4958 | 0.1491 | -398.082981 | -398.074475 | -398.073531 | -398.116434 | 31.95 | NC(C#N)C1CC2NC12 | N#CC(N)C1CC2NC21 | false | CCC(C)C1CC2CC21 | C1CC2NC12 | 123.159 | 32.4071 | -0.80242 | 3 | 2 |
60,798 | 2.19289 | 1.22443 | 1.09146 | 2.6949 | 72.3 | -0.2464 | -0.044 | 0.2024 | 1,220.3112 | 0.153704 | -460.179178 | -460.168428 | -460.167484 | -460.215439 | 37.781 | CC(C=O)C(C)(O)C=O | CC(C=O)C(C)(O)C=O | true | CCC(C)C(C)(C)CC | 130.143 | 31.9158 | -0.2287 | 3 | 1 | |
4,806 | 4.64967 | 1.478 | 1.13104 | 2.9629 | 60.15 | -0.2084 | 0.0065 | 0.2148 | 990.1216 | 0.107897 | -415.881975 | -415.87424 | -415.873296 | -415.914537 | 27.62 | NC1=COC(CO)=N1 | Nc1coc(CO)n1 | false | CCC1CCC(C)C1 | c1cocn1 | 114.104 | 26.8382 | -0.2509 | 4 | 2 |
47,289 | 3.24205 | 1.30721 | 1.02078 | 2.5503 | 66.75 | -0.2749 | -0.0108 | 0.2641 | 1,124.7805 | 0.12565 | -475.062716 | -475.054894 | -475.05395 | -475.096067 | 28.779 | N=C1CCC(=O)OCO1 | N=C1CCC(=O)OCO1 | true | CC1CCCC(C)CC1 | N=C1CCC(=O)OCO1 | 129.115 | 29.0047 | 0.27477 | 4 | 1 |
6,719 | 4.41271 | 0.89772 | 0.7997 | 3.6886 | 69.1 | -0.2487 | 0.0322 | 0.2808 | 1,426.7324 | 0.163952 | -402.228349 | -402.218602 | -402.217658 | -402.263866 | 34.002 | CC(O)CCNC=O | CC(O)CCNC=O | true | CCCCCC(C)C | 117.148 | 30.3645 | -0.4967 | 2 | 2 | |
63,021 | 2.18067 | 1.81203 | 1.43382 | 1.6985 | 77.96 | -0.2249 | -0.0223 | 0.2026 | 1,028.8144 | 0.170128 | -403.159613 | -403.150934 | -403.14999 | -403.192405 | 33.838 | CC1(C)N2CC2CC1=O | CC1(C)C(=O)CC2CN21 | false | CC1CC2CC2C1(C)C | O=C1CC2CN2C1 | 125.171 | 34.197 | 0.422 | 2 | 0 |
69,158 | 2.13078 | 1.75672 | 1.42877 | 1.6209 | 69.84 | -0.2421 | -0.0122 | 0.2298 | 996.723 | 0.133577 | -458.950957 | -458.942195 | -458.941251 | -458.983876 | 33.563 | CC1(O)C(=O)C2CC12O | CC1(O)C(=O)C2CC21O | false | CC1C2CC2(C)C1(C)C | O=C1CC2CC12 | 128.127 | 28.6876 | -0.9289 | 3 | 2 |
36,558 | 5.72593 | 0.49446 | 0.46836 | 0.4968 | 89.65 | -0.2519 | 0.0338 | 0.2858 | 2,249.4056 | 0.131964 | -347.457523 | -347.447091 | -347.446147 | -347.496038 | 36.266 | C#CCCC#CCC#C | C#CCC#CCCC#C | false | CCCCCCCCC | 116.163 | 39.293 | 1.4265 | 0 | 0 | |
29,811 | 2.52548 | 1.31347 | 0.87351 | 4.667 | 86.61 | -0.2194 | -0.0402 | 0.1791 | 1,313.137 | 0.147246 | -402.006743 | -401.997504 | -401.996559 | -402.041343 | 32.646 | CN1C=C(C)C=C1C=O | Cc1cc(C=O)n(C)c1 | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 123.155 | 35.5375 | 1.14602 | 2 | 0 |
22,256 | 1.80902 | 1.3744 | 1.04135 | 1.4152 | 81.68 | -0.2407 | 0.0104 | 0.2511 | 1,309.3079 | 0.190915 | -441.447311 | -441.436213 | -441.435269 | -441.482921 | 40.973 | CC(C)C(=NO)C(C)O | CC(C)C(=NO)C(C)O | true | CCC(C(C)C)C(C)C | 131.175 | 35.7403 | 0.8534 | 3 | 2 | |
128,578 | 2.5961 | 1.36318 | 0.90526 | 2.5982 | 77.15 | -0.1882 | 0.0521 | 0.2403 | 1,274.9264 | 0.148094 | -435.277028 | -435.267454 | -435.26651 | -435.312425 | 33.815 | COC1=CC(N)=NN1C | COc1cc(N)nn1C | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 127.147 | 34.1724 | 0.0109 | 4 | 1 |
53,247 | 7.32852 | 0.64787 | 0.62615 | 2.7185 | 79.36 | -0.2456 | -0.0326 | 0.213 | 1,764.1546 | 0.132759 | -421.78678 | -421.776981 | -421.776037 | -421.824146 | 32.681 | CC#CC1CC(O1)C=O | CC#CC1CC(C=O)O1 | false | CCCC1CC(CC)C1 | C1COC1 | 124.139 | 32.792 | 0.3661 | 2 | 0 |
48,927 | 4.04808 | 1.56372 | 1.37889 | 1.7682 | 68.05 | -0.2382 | -0.0431 | 0.1951 | 910.5108 | 0.113701 | -416.701658 | -416.695263 | -416.694319 | -416.732606 | 25.325 | O=CC12NC3C4C1N4C23 | O=CC12NC3C4C1N4C32 | false | CCC12CC3C4C(C31)C42 | N1C2C3C1C1C2N31 | 122.127 | 28.9217 | -1.6555 | 3 | 1 |
118,937 | 2.37286 | 1.3757 | 1.13144 | 2.4654 | 72.48 | -0.227 | 0.0261 | 0.2531 | 1,161.6631 | 0.159077 | -456.343166 | -456.333508 | -456.332564 | -456.377728 | 34.916 | COCC1(N)CNC1=O | COCC1(N)CNC1=O | true | CCCC1(C)CCC1C | O=C1CCN1 | 130.147 | 31.8041 | -1.5399 | 3 | 2 |
70,940 | 3.68796 | 1.3392 | 1.12556 | 3.2621 | 78.03 | -0.2419 | -0.0375 | 0.2044 | 1,102.6458 | 0.146276 | -401.863252 | -401.855157 | -401.854213 | -401.895878 | 30.855 | CC12CC3(C=O)C1CN23 | CC12CC3(C=O)C1CN23 | true | CCC12CC3(C)C1CC32 | C1C2C3CN2C13 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
51,413 | 3.88256 | 1.0054 | 0.98042 | 2.9422 | 80.71 | -0.2363 | -0.0202 | 0.216 | 1,266.3647 | 0.159725 | -385.862487 | -385.854656 | -385.853712 | -385.895807 | 30.19 | O=CCC1C2C=CC1C2 | O=CCC1C2C=CC1C2 | true | CCCC1C2CCC1C2 | C1=CC2CC1C2 | 122.167 | 34.908 | 1.3975 | 1 | 0 |
123,221 | 5.79842 | 0.41945 | 0.41181 | 3.6894 | 88.82 | -0.2487 | 0.0347 | 0.2834 | 2,698.604 | 0.216299 | -405.590137 | -405.578715 | -405.577771 | -405.629169 | 39.354 | CCCCCCNC=O | CCCCCCNC=O | true | CCCCCCCCC | 129.203 | 38.2087 | 1.3127 | 1 | 1 | |
24,217 | 4.20746 | 1.55389 | 1.35359 | 2.8293 | 74.84 | -0.2109 | 0.0425 | 0.2534 | 938.6982 | 0.128245 | -400.724246 | -400.718051 | -400.717106 | -400.754564 | 25.98 | C1C2OC1C1=CNC=C21 | c1[nH]cc2c1C1CC2O1 | false | C1CC2C3CC(C3)C2C1 | c1[nH]cc2c1C1CC2O1 | 121.139 | 31.9767 | 1.5308 | 1 | 1 |
125,975 | 3.7589 | 1.23543 | 1.053 | 1.7067 | 74.74 | -0.2154 | 0.0019 | 0.2173 | 1,145.9986 | 0.138134 | -414.162753 | -414.154872 | -414.153928 | -414.19565 | 29.34 | CC1CN1C1=NNN=C1 | CC1CN1c1cn[nH]n1 | false | CC1CC1C1CCCC1 | c1n[nH]nc1N1CC1 | 124.147 | 33.1907 | 0.0132 | 3 | 1 |
9,865 | 5.95149 | 0.93683 | 0.8599 | 4.8184 | 73.67 | -0.2839 | -0.055 | 0.2289 | 1,267.881 | 0.093895 | -361.427874 | -361.419953 | -361.419009 | -361.460574 | 27.763 | CC1(CO1)C#CC#N | CC1(C#CC#N)CO1 | false | CCCCC1(C)CC1 | C1CO1 | 107.112 | 27.746 | 0.30228 | 2 | 0 |
39,982 | 3.63424 | 1.56953 | 1.39752 | 3.0574 | 73.85 | -0.2371 | 0.0735 | 0.3106 | 961.4282 | 0.149854 | -401.892921 | -401.886223 | -401.885279 | -401.923878 | 27.558 | C1OC11CC2C3CC1N23 | C1C2C3CC4(CO4)C1N23 | false | C1C2C3CC4(CC4)C1C23 | C1C2C3CC4(CO4)C1N23 | 123.155 | 31.12 | -0.0158 | 2 | 0 |
41,087 | 3.471 | 1.88413 | 1.6252 | 1.235 | 70.89 | -0.2366 | 0.0609 | 0.2975 | 857.0554 | 0.138255 | -421.714158 | -421.708262 | -421.707318 | -421.744037 | 25.649 | C1OC23C4CC2C(O4)C13 | C1OC23C4CC2C(O4)C13 | true | C1C2C3CCC34C1CC24 | C1OC23C4CC2C(O4)C13 | 124.139 | 28.941 | 0.1725 | 2 | 0 |
43,278 | 3.35381 | 1.73504 | 1.38579 | 3.6019 | 71.24 | -0.2405 | -0.0667 | 0.1738 | 912.1771 | 0.113149 | -420.551688 | -420.545271 | -420.544327 | -420.582336 | 26.104 | O=C1C=CC23CC(O2)C13 | O=C1C=CC23CC(O2)C13 | true | CC1CCC23CC(C2)C13 | O=C1C=CC23CC(O2)C13 | 122.123 | 29.858 | 0.2828 | 2 | 0 |
49,330 | 2.46641 | 1.52648 | 1.02742 | 5.8739 | 72.51 | -0.2583 | -0.0389 | 0.2194 | 1,132.8207 | 0.123143 | -437.907549 | -437.899384 | -437.89844 | -437.940623 | 30.014 | O=CN1C(=O)CC11CC1 | O=CN1C(=O)CC12CC2 | false | CCC1C(C)CC12CC2 | O=C1CC2(CC2)N1 | 125.127 | 29.492 | -0.0923 | 2 | 0 |
35,686 | 2.59653 | 1.38483 | 1.07463 | 2.0304 | 81.06 | -0.2509 | 0.0194 | 0.2703 | 1,175.2192 | 0.158173 | -385.820448 | -385.811798 | -385.810853 | -385.854412 | 32.522 | C#CC1OCC11CCC1 | C#CC1OCC12CCC2 | false | CCC1CCC12CCC2 | C1CC2(C1)COC2 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
30,926 | 1.98574 | 1.88604 | 1.03097 | 3.0249 | 75.93 | -0.1791 | 0.0476 | 0.2266 | 1,157.5273 | 0.146482 | -439.095453 | -439.085807 | -439.084863 | -439.130274 | 34.238 | COC1=C(O)C=CN1C | COc1c(O)ccn1C | false | CCC1C(C)CCC1C | c1cc[nH]c1 | 127.143 | 33.6298 | 0.7393 | 3 | 1 |
111,101 | 2.3296 | 1.46945 | 1.17207 | 1.8134 | 77.26 | -0.2423 | 0.0663 | 0.3086 | 1,163.3576 | 0.183258 | -424.202989 | -424.194368 | -424.193424 | -424.236256 | 33.517 | CCC1C2CC(O)C1O2 | CCC1C2CC(O)C1O2 | true | CCC1C2CC(C)C1C2 | C1CC2CC1O2 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
55,497 | 3.56425 | 0.60548 | 0.55889 | 2.2507 | 79.08 | -0.2439 | -0.0356 | 0.2083 | 1,928.8781 | 0.130988 | -421.828268 | -421.817673 | -421.816729 | -421.867544 | 34.9 | CC(=O)CC#CCC=O | CC(=O)CC#CCC=O | true | CCCCCCC(C)C | 124.139 | 33.755 | 0.5579 | 2 | 0 | |
116,215 | 2.18342 | 1.55572 | 1.02064 | 1.9429 | 78.65 | -0.2447 | 0.0671 | 0.3118 | 1,229.2876 | 0.182346 | -424.209484 | -424.200539 | -424.199594 | -424.243757 | 33.588 | COC1CCCC11CO1 | COC1CCCC12CO2 | false | CCC1CCCC12CC2 | C1CCC2(C1)CO2 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
89,802 | 3.23068 | 1.35521 | 1.12645 | 3.1981 | 74.78 | -0.2543 | 0.0759 | 0.3302 | 1,129.7874 | 0.159295 | -423.000922 | -422.993006 | -422.992061 | -423.033236 | 31.066 | CC1CC2(CO2)C2OC12 | CC1CC2(CO2)C2OC12 | true | CC1CC2(CC2)C2CC12 | C1CC2(CO2)C2OC12 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
123,166 | 7.36741 | 0.46226 | 0.45058 | 1.7113 | 88.73 | -0.2314 | 0.0881 | 0.3195 | 2,500.3124 | 0.21572 | -405.510571 | -405.49972 | -405.498776 | -405.548096 | 38.038 | CCOCCCN1CC1 | CCOCCCN1CC1 | true | CCCCCCC1CC1 | C1CN1 | 129.203 | 37.55 | 0.7286 | 2 | 0 |
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