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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
102,254 | 2.62129 | 0.99632 | 0.75915 | 3.6339 | 77.41 | -0.241 | -0.0356 | 0.2054 | 1,501.4833 | 0.156737 | -419.231792 | -419.22126 | -419.220315 | -419.268425 | 36.251 | CNC(CC(C)=O)C#N | CNC(C#N)CC(C)=O | false | CCC(CC)CC(C)C | 126.159 | 33.7587 | 0.07708 | 3 | 1 | |
124,536 | 3.5275 | 0.95179 | 0.90054 | 2.3968 | 86.27 | -0.228 | 0.0294 | 0.2574 | 1,441.8585 | 0.182639 | -383.314366 | -383.304441 | -383.303497 | -383.350231 | 35.877 | CC(C)C1=NNC(C)=C1 | Cc1cc(C(C)C)n[nH]1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]c1 | 124.187 | 37.4137 | 1.84152 | 1 | 1 |
112,247 | 2.22871 | 1.44207 | 0.92885 | 6.5375 | 68.24 | -0.2515 | -0.0329 | 0.2186 | 1,207.0523 | 0.122946 | -475.056844 | -475.047913 | -475.046969 | -475.091096 | 31.272 | OCC1CC(=O)N1C=O | O=CN1C(=O)CC1CO | false | CCC1CC(C)C1CC | O=C1CCN1 | 129.115 | 28.4008 | -1.264 | 3 | 1 |
24,469 | 3.93363 | 1.68089 | 1.17766 | 4.6372 | 86.18 | -0.1812 | -0.0347 | 0.1465 | 972.9127 | 0.117439 | -379.733306 | -379.727168 | -379.726224 | -379.763536 | 25.499 | N1C=NC2=CC=CC2=C1 | c1cc2c[nH]cnc-2c1 | false | C1CCC2CCCC2C1 | c1cc2c[nH]cnc-2c1 | 118.139 | 35.2097 | 1.5145 | 1 | 1 |
103,207 | 3.13798 | 1.47031 | 1.26677 | 1.9752 | 74.14 | -0.2375 | 0.0603 | 0.2978 | 1,043.8751 | 0.159529 | -422.962112 | -422.954191 | -422.953247 | -422.994227 | 31.962 | OCC1(O)C2C3CC1C23 | OCC1(O)C2CC3C2C31 | false | CCC1(C)C2CC3C2C31 | C1C2CC3C1C23 | 126.155 | 30.6126 | -0.3945 | 2 | 2 |
2,463 | 6.64049 | 2.55135 | 2.12222 | 1.5272 | 54.01 | -0.2181 | 0.0534 | 0.2715 | 615.3852 | 0.104048 | -340.637231 | -340.631628 | -340.630684 | -340.666236 | 22.139 | NC1=NC2CC2O1 | NC1=NC2CC2O1 | true | CC1CC2CC2C1 | C1=NC2CC2O1 | 98.105 | 24.9004 | -0.5278 | 3 | 1 |
39,139 | 3.35782 | 1.39443 | 1.25672 | 1.0299 | 78.06 | -0.2309 | 0.0751 | 0.3061 | 1,079.3628 | 0.173297 | -403.120438 | -403.11279 | -403.111845 | -403.152871 | 30.253 | C1CC2(CCC3NC23)O1 | C1CC2(CCC3NC32)O1 | false | C1CC2(C1)CCC1CC12 | C1CC2(CCC3NC32)O1 | 125.171 | 33.2457 | 0.2797 | 2 | 1 |
87,236 | 4.39083 | 0.73011 | 0.68952 | 1.9676 | 85.82 | -0.2546 | 0.0566 | 0.3112 | 1,697.2251 | 0.178605 | -387.051191 | -387.040527 | -387.039583 | -387.087395 | 38.55 | CC1OC1(C)CCC#C | C#CCCC1(C)OC1C | false | CCCCC1(C)CC1C | C1CO1 | 124.183 | 37.019 | 1.5772 | 1 | 0 |
96,661 | 3.17444 | 0.92876 | 0.72491 | 1.6507 | 78.31 | -0.2544 | -0.0867 | 0.1676 | 1,515.0798 | 0.133148 | -455.187689 | -455.177567 | -455.176623 | -455.224037 | 34.175 | CN=C(C)NC(=O)C=O | CN=C(C)NC(=O)C=O | true | CCC(C)CC(C)CC | 128.131 | 33.2397 | -0.6503 | 3 | 1 | |
123,432 | 5.18708 | 0.89583 | 0.79121 | 3.9966 | 73.68 | -0.2541 | -0.0126 | 0.2415 | 1,393.8014 | 0.137639 | -417.968274 | -417.960481 | -417.959537 | -418.002147 | 28.529 | C(C1CN1)C1=CON=C1 | c1nocc1CC1CN1 | false | C1CCC(CC2CC2)C1 | c1nocc1CC1CN1 | 124.143 | 31.9977 | 0.1889 | 3 | 1 |
45,450 | 2.85829 | 1.6949 | 1.22216 | 4.5259 | 67.98 | -0.2414 | -0.0719 | 0.1695 | 985.8596 | 0.11448 | -453.944778 | -453.937485 | -453.936541 | -453.976958 | 27.37 | N=C1NC2COC2C1=O | N=C1NC2COC2C1=O | true | CC1CC2CCC2C1C | N=C1NC2COC2C1=O | 126.115 | 29.3974 | -1.09663 | 3 | 2 |
128,704 | 4.8123 | 1.09575 | 0.89757 | 3.1695 | 74.46 | -0.231 | -0.0677 | 0.1633 | 1,236.1877 | 0.112511 | -453.923631 | -453.915704 | -453.914759 | -453.95637 | 29.203 | COC1=NOC(=N)C=C1 | COc1ccc(=N)on1 | false | CCC1CCC(C)CC1 | N=c1cccno1 | 126.115 | 28.9097 | 0.16267 | 4 | 1 |
101,728 | 3.12479 | 0.8113 | 0.70699 | 1.8012 | 83.13 | -0.2458 | 0.0827 | 0.3285 | 1,682.4822 | 0.203107 | -425.400223 | -425.389402 | -425.388458 | -425.436887 | 39.188 | COC(C)CC1CC1O | COC(C)CC1CC1O | true | CCC(C)CC1CC1C | C1CC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
100,895 | 1.85035 | 1.12227 | 1.00336 | 3.3294 | 72.66 | -0.2561 | 0.0249 | 0.2809 | 1,345.1485 | 0.158194 | -456.332241 | -456.321755 | -456.320811 | -456.368357 | 36.884 | CNC(C#N)C(O)CO | CNC(C#N)C(O)CO | true | CCC(C)C(CC)CC | 130.147 | 31.5533 | -1.54882 | 4 | 3 | |
104,437 | 2.81206 | 1.217 | 1.09114 | 2.5221 | 81.08 | -0.2513 | 0.0751 | 0.3263 | 1,244.5056 | 0.206826 | -425.44262 | -425.433454 | -425.43251 | -425.475843 | 36.339 | CC1(CO)CCCCO1 | CC1(CO)CCCCO1 | true | CCC1(C)CCCCC1 | C1CCOCC1 | 130.187 | 35.2938 | 0.9379 | 2 | 1 |
56,686 | 2.51838 | 1.28661 | 1.1445 | 3.6712 | 71.38 | -0.2584 | 0.0178 | 0.2761 | 1,141.8486 | 0.148072 | -435.236549 | -435.227294 | -435.226349 | -435.270547 | 34.072 | NC(C#N)C1(N)COC1 | N#CC(N)C1(N)COC1 | false | CCC(C)C1(C)CCC1 | C1COC1 | 127.147 | 31.3258 | -1.43502 | 4 | 2 |
80,559 | 2.83074 | 1.33366 | 1.20466 | 2.7181 | 76.33 | -0.2321 | 0.0036 | 0.2357 | 1,107.1418 | 0.160301 | -423.012312 | -423.004123 | -423.003178 | -423.044883 | 32.467 | OC1C2CC(O)C=CC12 | OC1C=CC2C(O)C2C1 | false | CC1CCC2C(C)C2C1 | C1=CC2CC2CC1 | 126.155 | 32.7506 | -0.0859 | 2 | 2 |
97,867 | 5.61602 | 0.47049 | 0.43763 | 1.2415 | 99.67 | -0.2415 | -0.0135 | 0.228 | 2,432.3612 | 0.132653 | -347.476672 | -347.46623 | -347.465286 | -347.514111 | 36.132 | CCC#CCC#CC#C | C#CC#CCC#CCC | false | CCCCCCCCC | 116.163 | 39.293 | 1.4265 | 0 | 0 | |
57,102 | 2.68979 | 1.15172 | 1.03123 | 3.4001 | 82.62 | -0.2311 | 0.0342 | 0.2653 | 1,284.2443 | 0.18386 | -383.29088 | -383.281384 | -383.28044 | -383.328109 | 34.069 | CC(C#N)N1CCCC1 | CC(C#N)N1CCCC1 | true | CCC(C)C1CCCC1 | C1CCNC1 | 124.187 | 35.882 | 0.99428 | 2 | 0 |
100,944 | 2.20819 | 0.9763 | 0.80694 | 2.0946 | 78.23 | -0.2552 | 0.0584 | 0.3136 | 1,545.097 | 0.203896 | -462.551843 | -462.540635 | -462.539691 | -462.588456 | 40.627 | CCC(O)C(CO)CO | CCC(O)C(CO)CO | true | CCC(C)C(CC)CC | 134.175 | 33.9594 | -0.6419 | 3 | 3 | |
59,404 | 2.85661 | 0.97575 | 0.94017 | 1.915 | 83.01 | -0.2378 | 0.0366 | 0.2744 | 1,384.8347 | 0.167477 | -403.091919 | -403.08137 | -403.080426 | -403.127521 | 38.696 | CC(O)C1NC1(C)C#C | C#CC1(C)NC1C(C)O | false | CCC1(C)CC1C(C)C | C1CN1 | 125.171 | 35.8425 | -0.2691 | 2 | 2 |
32,350 | 4.97347 | 1.04789 | 0.88029 | 4.5426 | 75.16 | -0.2089 | -0.0787 | 0.1302 | 1,258.5001 | 0.113005 | -453.976199 | -453.968107 | -453.967163 | -454.009505 | 29.3 | CNC1=COC(=O)C=N1 | CNc1coc(=O)cn1 | false | CCC1CCC(C)CC1 | O=c1cncco1 | 126.115 | 32.3197 | 0.0765 | 4 | 1 |
76,138 | 2.33452 | 1.31197 | 1.1326 | 4.9291 | 70.3 | -0.2362 | 0.0113 | 0.2475 | 1,160.612 | 0.145395 | -476.242578 | -476.232874 | -476.23193 | -476.276612 | 36.438 | CC1(O)C(O)C1C(N)=O | CC1(O)C(O)C1C(N)=O | true | CC(C)C1C(C)C1(C)C | C1CC1 | 131.131 | 29.315 | -1.7866 | 3 | 3 |
14,283 | 3.65436 | 1.85834 | 1.76039 | 3.9197 | 63.63 | -0.2288 | 0.0534 | 0.2822 | 817.0171 | 0.132637 | -379.955651 | -379.948463 | -379.947519 | -379.986924 | 27.445 | CC1C2NC(=O)NC12 | CC1C2NC(=O)NC12 | true | CC1CC2C(C)C2C1 | O=C1NC2CC2N1 | 112.132 | 28.4074 | -0.3139 | 1 | 2 |
13,591 | 4.17172 | 1.3264 | 1.1253 | 4.1079 | 66.25 | -0.2573 | 0.0006 | 0.2579 | 1,076.244 | 0.140697 | -400.998531 | -400.989928 | -400.988983 | -401.031991 | 30.605 | CC1CN1C(=O)CO | CC1CN1C(=O)CO | true | CCC(C)C1CC1C | C1CN1 | 115.132 | 28.2608 | -0.7906 | 2 | 1 |
49,889 | 2.36268 | 1.68393 | 1.31475 | 4.3014 | 72.23 | -0.2504 | -0.0435 | 0.2069 | 1,008.4339 | 0.124117 | -437.904493 | -437.896544 | -437.895599 | -437.93756 | 29.336 | N=C1CC=CC(O1)C=O | N=C1CC=CC(C=O)O1 | false | CCC1CCCC(C)C1 | N=C1CC=CCO1 | 125.127 | 32.4207 | 0.50767 | 3 | 1 |
43,209 | 2.35666 | 1.73288 | 1.22042 | 3.8728 | 69.89 | -0.2562 | -0.0574 | 0.1988 | 1,011.3238 | 0.112844 | -416.781522 | -416.773878 | -416.772933 | -416.814411 | 27.936 | O=C1C2CCN2C1C#N | N#CC1C(=O)C2CCN12 | false | CCC1C(C)C2CCC12 | O=C1CN2CCC12 | 122.127 | 29.519 | -0.46442 | 3 | 0 |
41,633 | 2.7179 | 1.88563 | 1.54005 | 2.2684 | 72.97 | -0.2462 | 0.0626 | 0.3087 | 931.3476 | 0.162388 | -422.997501 | -422.990649 | -422.989704 | -423.028896 | 27.509 | C1OC2C1CC1OCC21 | C1OC2C1CC1OCC12 | false | C1CC2C1CC1CCC12 | C1OC2C1CC1OCC12 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
88,543 | 3.3377 | 1.12414 | 1.04807 | 1.9486 | 82.16 | -0.2247 | 0.0781 | 0.3028 | 1,248.5835 | 0.182332 | -387.031347 | -387.022735 | -387.02179 | -387.064879 | 33.335 | CC1CC1C12CC1OC2 | CC1CC1C12COC1C2 | false | CC1CC1C12CCC1C2 | C1CC1C12COC1C2 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
15,150 | 13.23768 | 0.62007 | 0.61907 | 1.9956 | 92.65 | -0.2225 | -0.0137 | 0.2087 | 1,794.087 | 0.118017 | -325.456672 | -325.447921 | -325.446977 | -325.491878 | 29.587 | CC#CC#CC1CN1 | CC#CC#CC1CN1 | true | CCCCCC1CC1 | C1CN1 | 105.14 | 33.0167 | -0.0151 | 1 | 1 |
55,842 | 4.49944 | 0.89037 | 0.77774 | 1.4086 | 65.98 | -0.2516 | -0.0051 | 0.2465 | 1,384.9974 | 0.124014 | -475.087815 | -475.079208 | -475.078264 | -475.122298 | 31.088 | NC(=O)CC1CC(=O)O1 | NC(=O)CC1CC(=O)O1 | true | CC(C)CC1CC(C)C1 | O=C1CCO1 | 129.115 | 28.3084 | -0.8227 | 3 | 1 |
9,425 | 4.13242 | 0.87628 | 0.79158 | 2.266 | 75.76 | -0.2527 | 0.082 | 0.3347 | 1,535.6074 | 0.19798 | -387.339518 | -387.329095 | -387.328151 | -387.375745 | 36.549 | CCCOC(C)CO | CCCOC(C)CO | true | CCCCC(C)CC | 118.176 | 32.7908 | 0.7938 | 2 | 1 | |
118,929 | 2.48006 | 1.1615 | 1.06176 | 1.6247 | 76.91 | -0.2504 | 0.0208 | 0.2712 | 1,283.1328 | 0.168934 | -440.279942 | -440.270125 | -440.269181 | -440.315115 | 35.405 | CCOC1(C)COC1=N | CCOC1(C)COC1=N | true | CCCC1(C)CCC1C | N=C1CCO1 | 129.159 | 33.7097 | 0.78907 | 3 | 1 |
117,422 | 4.81291 | 0.66681 | 0.59217 | 0.9465 | 77.28 | -0.2612 | 0.0197 | 0.281 | 1,851.1154 | 0.144458 | -439.053507 | -439.043278 | -439.042334 | -439.089917 | 35.467 | CCOC(=N)OCC#C | C#CCOC(=N)OCC | false | CCCCC(C)CCC | 127.143 | 34.1377 | 0.60747 | 3 | 1 | |
45,000 | 3.68035 | 1.33343 | 1.11332 | 4.8576 | 65.13 | -0.2696 | 0.0014 | 0.271 | 1,039.9417 | 0.088049 | -456.551642 | -456.544457 | -456.543513 | -456.583395 | 27.418 | O=C1OC2CC2(O1)C#C | C#CC12CC1OC(=O)O2 | false | CCC12CC(C)CC1C2 | O=C1OC2CC2O1 | 124.095 | 27.535 | 0.2975 | 3 | 0 |
36,009 | 3.18222 | 1.04152 | 0.85782 | 3.014 | 77.87 | -0.2616 | 0.019 | 0.2805 | 1,335.5867 | 0.134928 | -380.818418 | -380.809173 | -380.808229 | -380.85313 | 33.16 | C#CCC(C#N)C1CN1 | C#CCC(C#N)C1CN1 | true | CCCC(CC)C1CC1 | C1CN1 | 120.155 | 34.3437 | 0.12128 | 2 | 1 |
11,562 | 5.58441 | 0.92898 | 0.84406 | 2.6943 | 71.71 | -0.2635 | 0.076 | 0.3395 | 1,362.7873 | 0.175187 | -386.114355 | -386.104921 | -386.103977 | -386.148962 | 33.58 | CC(CO)CC1CO1 | CC(CO)CC1CO1 | true | CCC(C)CC1CC1 | C1CO1 | 116.16 | 30.6068 | 0.4037 | 2 | 1 |
89,402 | 2.82755 | 1.41377 | 1.10177 | 1.8496 | 73.96 | -0.237 | 0.0504 | 0.2874 | 1,145.5081 | 0.171606 | -440.269505 | -440.260616 | -440.259672 | -440.303005 | 34.181 | CC12CC(O)C(O)C1N2 | CC12CC(O)C(O)C1N2 | true | CC1CC2(C)CC2C1C | C1CC2NC2C1 | 129.159 | 31.9593 | -1.1576 | 3 | 3 |
93,788 | 2.41876 | 1.45465 | 1.05496 | 3.9058 | 75.6 | -0.2439 | 0.012 | 0.2559 | 1,197.7961 | 0.172223 | -440.329704 | -440.320777 | -440.319833 | -440.363569 | 33.789 | CC1CCC(N)C(=O)O1 | CC1CCC(N)C(=O)O1 | true | CC1CCC(C)C(C)C1 | O=C1CCCCO1 | 129.159 | 32.7634 | 0.0392 | 3 | 1 |
19,067 | 3.70772 | 2.41506 | 2.07664 | 2.3393 | 66.27 | -0.2208 | 0.0774 | 0.2982 | 725.5513 | 0.145491 | -363.810045 | -363.804264 | -363.80332 | -363.839515 | 24.382 | C1C2C3CC(CN12)O3 | C1C2CN3CC3C1O2 | false | C1C2CC1C1CC1C2 | C1C2CN3CC3C1O2 | 111.144 | 28.639 | -0.1583 | 2 | 0 |
17,586 | 2.67134 | 2.41108 | 1.78475 | 1.4388 | 74.85 | -0.2449 | 0.0987 | 0.3436 | 852.7955 | 0.16569 | -327.88121 | -327.873531 | -327.872586 | -327.912509 | 30.288 | CC12NC1(C)C1CC21 | CC12NC1(C)C1CC12 | false | CC12CC1(C)C1CC12 | C1C2C1C1NC21 | 109.172 | 31.5427 | 0.7567 | 1 | 1 |
49,111 | 3.66202 | 1.48273 | 1.22568 | 4.7251 | 79.33 | -0.2312 | -0.0886 | 0.1426 | 998.9309 | 0.124465 | -400.623075 | -400.616116 | -400.615172 | -400.654486 | 27.462 | O=CC1=C2NC3C(C1)C23 | O=CC1=C2NC3C(C1)C23 | true | CCC1CC2C3CC1C23 | C1=C2NC3C(C1)C23 | 121.139 | 31.6107 | 0.0609 | 2 | 1 |
36,987 | 5.09756 | 0.67397 | 0.65996 | 0.8371 | 87.35 | -0.2424 | 0.0875 | 0.3299 | 1,819.6808 | 0.205691 | -388.258928 | -388.2495 | -388.248556 | -388.294556 | 34.993 | C(OC1CCC1)C1CC1 | C1CC(OCC2CC2)C1 | false | C1CC(CCC2CC2)C1 | C1CC(OCC2CC2)C1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
7,408 | 2.91361 | 1.59028 | 1.25719 | 3.835 | 68.3 | -0.2447 | -0.0283 | 0.2164 | 1,038.8479 | 0.149285 | -384.987152 | -384.977202 | -384.976257 | -385.022785 | 33.945 | CC(C(C)=O)C(C)=O | CC(=O)C(C)C(C)=O | false | CC(C)C(C)C(C)C | 114.144 | 30.526 | 0.8005 | 2 | 0 | |
95,651 | 2.46279 | 1.58753 | 1.13033 | 2.7691 | 68.29 | -0.2435 | 0.0013 | 0.2447 | 1,098.1962 | 0.148584 | -476.252108 | -476.243453 | -476.242509 | -476.285476 | 32.127 | CC1OCOC(=O)C1N | CC1OCOC(=O)C1N | true | CC1CCCC(C)C1C | O=C1CCOCO1 | 131.131 | 29.4814 | -0.7669 | 4 | 1 |
109,417 | 2.33156 | 1.52773 | 1.11016 | 3.2463 | 72.88 | -0.2331 | -0.0167 | 0.2163 | 1,150.5418 | 0.145584 | -439.056039 | -439.046901 | -439.045957 | -439.090084 | 32.916 | COC1C(=O)N2CC12C | COC1C(=O)N2CC12C | true | CCC1C(C)C2CC12C | O=C1CC2CN12 | 127.143 | 30.915 | -0.3841 | 2 | 0 |
56,201 | 4.6309 | 0.69028 | 0.62892 | 2.0107 | 76.28 | -0.2432 | 0.0356 | 0.2788 | 1,762.4288 | 0.17001 | -440.305445 | -440.295318 | -440.294374 | -440.342987 | 34.849 | NC(=O)CCC1CCO1 | NC(=O)CCC1CCO1 | true | CC(C)CCC1CCC1 | C1COC1 | 129.159 | 32.7854 | 0.0408 | 2 | 1 |
57,515 | 3.23254 | 0.94826 | 0.87739 | 2.6017 | 77.87 | -0.2644 | -0.0725 | 0.1919 | 1,413.5009 | 0.167078 | -440.31058 | -440.300221 | -440.299277 | -440.345727 | 37.747 | CC(C)(C)OC(=N)C=O | CC(C)(C)OC(=N)C=O | true | CCC(C)CC(C)(C)C | 129.159 | 34.6287 | 0.97767 | 3 | 1 | |
116,224 | 2.20854 | 1.43972 | 0.97221 | 2.2814 | 78.04 | -0.256 | 0.0736 | 0.3296 | 1,254.2699 | 0.182881 | -424.214839 | -424.205918 | -424.204974 | -424.249085 | 33.91 | OCC1CCCC11CO1 | OCC1CCCC12CO2 | false | CCC1CCCC12CC2 | C1CCC2(C1)CO2 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
95,820 | 2.86718 | 1.15376 | 0.87831 | 1.8501 | 79.93 | -0.2425 | 0.0098 | 0.2523 | 1,330.8488 | 0.183147 | -424.229298 | -424.220368 | -424.219424 | -424.262521 | 35.208 | OC1CCCC(O)C=C1 | OC1C=CC(O)CCC1 | false | CC1CCCC(C)CC1 | C1=CCCCCC1 | 128.171 | 35.0046 | 0.4483 | 2 | 2 |
102,516 | 2.15551 | 1.23479 | 0.83943 | 3.227 | 75.97 | -0.2615 | 0.0098 | 0.2713 | 1,390.4967 | 0.167917 | -440.283753 | -440.272836 | -440.271892 | -440.320166 | 37.977 | CCC(OC)C(O)C#N | CCC(OC)C(O)C#N | true | CCC(C)C(CC)CC | 129.159 | 32.7078 | 0.29588 | 3 | 1 | |
20,680 | 3.8446 | 1.99186 | 1.32293 | 4.6474 | 69.27 | -0.2272 | -0.0435 | 0.1837 | 880.9999 | 0.109051 | -374.91477 | -374.907616 | -374.906672 | -374.946655 | 25.904 | CC1=NC(=N)C=NN1 | Cc1nc(=N)cn[nH]1 | false | CC1CCCC(C)C1 | N=c1cn[nH]cn1 | 110.12 | 26.9744 | -0.40741 | 3 | 2 |
111,357 | 2.06525 | 1.64527 | 1.01927 | 3.7045 | 79.56 | -0.2377 | 0.0056 | 0.2433 | 1,210.4964 | 0.157982 | -419.143025 | -419.133835 | -419.132891 | -419.177287 | 33.082 | COC1C2CN2C1=NC | CN=C1C(OC)C2CN12 | false | CCC1C(CC)C2CC12 | N=C1CC2CN12 | 126.159 | 34.65 | -0.2725 | 2 | 0 |
27,517 | 2.11443 | 1.88943 | 0.9978 | 2.8177 | 59.71 | -0.2621 | -0.0343 | 0.2278 | 1,055.7916 | 0.078546 | -509.860101 | -509.852985 | -509.85204 | -509.891937 | 26.588 | OC1=CC(=O)NC(=O)O1 | O=c1cc(O)oc(=O)[nH]1 | false | CC1CC(C)CC(C)C1 | O=c1ccoc(=O)[nH]1 | 129.071 | 27.2635 | -0.9663 | 4 | 2 |
60,464 | 5.03103 | 0.52765 | 0.51213 | 2.8268 | 83.4 | -0.26 | 0.0714 | 0.3314 | 2,205.1191 | 0.2034 | -425.40887 | -425.398141 | -425.397196 | -425.445862 | 38.493 | CC(O)CCCC1CO1 | CC(O)CCCC1CO1 | true | CC(C)CCCC1CC1 | C1CO1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
12,511 | 3.29738 | 1.76181 | 1.2218 | 0.4496 | 84.87 | -0.2067 | -0.0138 | 0.1929 | 1,042.0654 | 0.178888 | -311.893215 | -311.88532 | -311.884376 | -311.925542 | 30.473 | CC1=CCCCC=C1 | CC1=CCCCC=C1 | true | CC1CCCCCC1 | C1=CCCCC=C1 | 108.184 | 36.748 | 2.6728 | 0 | 0 |
60,128 | 2.59546 | 0.95787 | 0.82345 | 1.3274 | 89.37 | -0.25 | 0.0686 | 0.3186 | 1,561.2065 | 0.226706 | -389.485785 | -389.474562 | -389.473617 | -389.522119 | 41.539 | CC(O)CC1C(C)C1C | CC(O)CC1C(C)C1C | true | CC(C)CC1C(C)C1C | C1CC1 | 128.215 | 38.1158 | 1.6593 | 1 | 1 |
72,800 | 2.58297 | 1.75841 | 1.30402 | 1.7516 | 76.93 | -0.2227 | 0.0224 | 0.2452 | 1,021.9852 | 0.162033 | -419.201718 | -419.19396 | -419.193016 | -419.233493 | 31.198 | OC12CNC1=NCCC2 | OC12CCCN=C1NC2 | false | CC12CCCCC1CC2 | C1CN=C2NCC2C1 | 126.159 | 34.4885 | -0.487 | 3 | 2 |
33,395 | 2.25086 | 1.29154 | 0.8578 | 3.9491 | 82.02 | -0.2821 | 0.0146 | 0.2967 | 1,326.2492 | 0.146775 | -364.778061 | -364.768979 | -364.768035 | -364.812467 | 33.225 | C#CC(C#N)C1CCC1 | C#CC(C#N)C1CCC1 | true | CCC(CC)C1CCC1 | C1CCC1 | 119.167 | 35.277 | 1.55948 | 1 | 0 |
39,065 | 2.72533 | 2.03632 | 1.37158 | 0.7639 | 68.5 | -0.2362 | 0.0144 | 0.2506 | 916.5091 | 0.126114 | -437.849565 | -437.842863 | -437.841919 | -437.88061 | 26.63 | C1C2OC=NC3COC123 | C1=NC2COC23CC3O1 | false | C1CC2CCC23CC3C1 | C1=NC2COC23CC3O1 | 125.127 | 30.453 | -0.0452 | 3 | 0 |
92,478 | 2.3808 | 1.61115 | 1.59254 | 1.3639 | 83.48 | -0.2315 | 0.0714 | 0.3029 | 1,050.5557 | 0.209612 | -388.322265 | -388.314279 | -388.313335 | -388.35461 | 32.558 | CC1OC2CCC1CC2 | CC1OC2CCC1CC2 | true | CC1CC2CCC1CC2 | C1CC2CCC1CO2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
83,298 | 2.44703 | 1.81806 | 1.43565 | 3.7223 | 78.38 | -0.227 | 0.0366 | 0.2636 | 1,005.1043 | 0.174436 | -403.205168 | -403.197452 | -403.196508 | -403.237206 | 30.363 | CN1C2CCC(C2)C1=O | CN1C(=O)C2CCC1C2 | false | CC1C2CCC(C2)C1C | O=C1NC2CCC1C2 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
74,101 | 2.62543 | 1.71943 | 1.23083 | 5.845 | 77.14 | -0.2128 | -0.0197 | 0.1931 | 1,016.8321 | 0.139119 | -418.008489 | -418.001216 | -418.000272 | -418.039875 | 29.5 | NC1=CC(=O)C2CC1N2 | NC1=CC(=O)C2CC1N2 | true | CC1CC(C)C2CC1C2 | O=C1C=CC2CC1N2 | 124.143 | 32.6061 | -0.8578 | 3 | 2 |
118,834 | 3.9989 | 0.7154 | 0.67579 | 0.9579 | 91.28 | -0.25 | 0.0846 | 0.3346 | 1,828.0931 | 0.226356 | -389.477404 | -389.466074 | -389.46513 | -389.514244 | 40.753 | CCC1CC1(C)COC | CCC1CC1(C)COC | true | CCCC1(C)CC1CC | C1CC1 | 128.215 | 38.381 | 2.069 | 1 | 0 |
69,172 | 2.17755 | 1.89817 | 1.28124 | 4.2759 | 76.87 | -0.2396 | -0.0074 | 0.2322 | 1,039.3964 | 0.146834 | -401.923519 | -401.915226 | -401.914282 | -401.956122 | 31.752 | CC12CN1C(=O)C21CC1 | CC12CN1C(=O)C21CC1 | true | CC1C2CC2(C)C12CC2 | O=C1N2CC2C12CC2 | 123.155 | 31.785 | 0.3811 | 1 | 0 |
3,997 | 3.21675 | 1.54542 | 1.34371 | 0.9421 | 68.25 | -0.2486 | 0.0004 | 0.249 | 983.7517 | 0.139515 | -400.947904 | -400.939105 | -400.938161 | -400.981336 | 32.281 | CC1(O)CCC1=NO | CC1(O)CCC1=NO | true | CCC1CCC1(C)C | N=C1CCC1 | 115.132 | 29.0793 | 0.3614 | 3 | 2 |
115,843 | 2.49944 | 1.20733 | 1.05308 | 0.1174 | 91.96 | -0.2547 | 0.0778 | 0.3325 | 1,335.8549 | 0.230529 | -352.365698 | -352.356158 | -352.355214 | -352.39982 | 36.945 | CCC1CCC2C(C)C12 | CCC1CCC2C(C)C12 | true | CCC1CCC2C(C)C12 | C1CC2CC2C1 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
37,188 | 3.48884 | 1.75616 | 1.61506 | 2.2348 | 70.01 | -0.2471 | 0.063 | 0.3101 | 870.4155 | 0.138166 | -421.712327 | -421.706365 | -421.705421 | -421.742263 | 25.904 | C1OC2C3CC12C1OC31 | C1OC2C3CC12C1OC31 | true | C1CC23CC(C4CC42)C13 | C1OC2C3CC12C1OC31 | 124.139 | 28.941 | 0.1725 | 2 | 0 |
3,660 | 3.71752 | 3.2589 | 1.76252 | 3.2758 | 59.52 | -0.2015 | 0.0381 | 0.2396 | 692.6603 | 0.115439 | -320.778723 | -320.771681 | -320.770737 | -320.809729 | 25.202 | CC1=C(N)NN=C1 | Cc1cn[nH]c1N | false | CC1CCCC1C | c1cn[nH]c1 | 97.121 | 27.7371 | 0.30032 | 2 | 2 |
78,876 | 2.79746 | 1.78505 | 1.35514 | 1.9334 | 74.6 | -0.2416 | 0.0628 | 0.3044 | 975.8187 | 0.148813 | -401.866624 | -401.859399 | -401.858455 | -401.897954 | 29.505 | OC1C2C3N2C1C31CC1 | OC1C2C3N2C1C31CC1 | true | CC1C2C3C1C1(CC1)C23 | C1C2C3N2C1C31CC1 | 123.155 | 30.8768 | -0.4239 | 2 | 1 |
60,971 | 4.23905 | 0.8293 | 0.7362 | 2.2226 | 77.41 | -0.2194 | -0.0404 | 0.179 | 1,544.2357 | 0.168963 | -440.261831 | -440.252281 | -440.251337 | -440.296877 | 34.518 | CN1CC(C1)C(O)C=O | CN1CC(C(O)C=O)C1 | false | CCC(C)C1CC(C)C1 | C1CNC1 | 129.159 | 33.0578 | -0.8922 | 3 | 1 |
12,846 | 3.03369 | 2.33089 | 1.80068 | 1.8262 | 71.98 | -0.2361 | 0.0152 | 0.2512 | 819.8885 | 0.154752 | -347.805049 | -347.79796 | -347.797015 | -347.836044 | 27.822 | CC12OCC1CC=C2 | CC12C=CCC1CO2 | false | CC12CCCC1CC2 | C1=CC2OCC2C1 | 110.156 | 31.604 | 1.3514 | 1 | 0 |
110,899 | 2.39704 | 1.51593 | 1.13315 | 1.2617 | 77.41 | -0.2427 | 0.0756 | 0.3183 | 1,153.9569 | 0.183496 | -424.200348 | -424.19182 | -424.190876 | -424.233271 | 33.301 | CC1C2CC(O2)C1CO | CC1C2CC(O2)C1CO | true | CCC1C2CC(C2)C1C | C1CC2CC1O2 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
15,834 | 2.97049 | 1.36195 | 1.05522 | 2.5179 | 75.37 | -0.2353 | 0.0805 | 0.3158 | 1,205.9768 | 0.187653 | -366.234154 | -366.224652 | -366.223707 | -366.26904 | 33.94 | CCOC(C)C1CN1 | CCOC(C)C1CN1 | true | CCCC(C)C1CC1 | C1CN1 | 115.176 | 32.8787 | 0.3832 | 2 | 1 |
45,623 | 4.70445 | 1.01649 | 0.87908 | 2.9378 | 75.83 | -0.2353 | -0.0247 | 0.2105 | 1,289.2435 | 0.136134 | -418.011912 | -418.003927 | -418.002983 | -418.04518 | 29.6 | O=C1CN=C(C1)N1CC1 | O=C1CN=C(N2CC2)C1 | false | CC1CCC(C2CC2)C1 | O=C1CN=C(N2CC2)C1 | 124.143 | 33.499 | -0.3267 | 3 | 0 |
132,578 | 3.18258 | 1.38716 | 0.97224 | 2.4469 | 72.27 | -0.2328 | -0.0217 | 0.2111 | 1,138.2276 | 0.112932 | -458.162408 | -458.154252 | -458.153307 | -458.195575 | 30.173 | CC1=NC=C(F)C(N)=N1 | Cc1ncc(F)c(N)n1 | false | CC1CCC(C)C(C)C1 | c1cncnc1 | 127.122 | 31.1394 | 0.50632 | 3 | 1 |
16,054 | 3.48977 | 1.73436 | 1.47093 | 4.327 | 67.39 | -0.2444 | -0.0271 | 0.2173 | 900.8168 | 0.129191 | -383.706183 | -383.698597 | -383.697653 | -383.738077 | 27.837 | CC1C2COC12C=O | CC1C2COC12C=O | true | CCC12CCC1C2C | C1OC2CC12 | 112.128 | 27.401 | 0.2202 | 2 | 0 |
43,895 | 2.92605 | 1.50702 | 1.15898 | 1.6197 | 65.28 | -0.2874 | -0.0314 | 0.256 | 1,010.1018 | 0.089204 | -452.710903 | -452.703703 | -452.702758 | -452.742857 | 26.583 | N=C1OC2(COC12)C#N | N#CC12COC1C(=N)O2 | false | CCC12CCC1C(C)C2 | N=C1OC2COC12 | 124.099 | 26.8957 | -0.34495 | 4 | 1 |
87,573 | 2.53318 | 1.42946 | 1.22308 | 1.7843 | 78.89 | -0.2391 | 0.0753 | 0.3144 | 1,136.5385 | 0.169665 | -403.085181 | -403.076363 | -403.075419 | -403.118439 | 33.688 | CC1NC11C2OC2C1C | CC1NC12C(C)C1OC12 | false | CC1CC12C(C)C1CC12 | C1NC12CC1OC12 | 125.171 | 33.1537 | 0.134 | 2 | 1 |
126,246 | 2.16643 | 1.42528 | 0.92227 | 3.9897 | 80.24 | -0.1998 | 0.0183 | 0.2181 | 1,305.9358 | 0.159186 | -419.206274 | -419.19679 | -419.195845 | -419.241493 | 33.715 | CCC1=C(NC)ON=C1 | CCc1cnoc1NC | false | CCC1CCCC1CC | c1cnoc1 | 126.159 | 35.4277 | 1.2787 | 3 | 1 |
45,761 | 3.12874 | 1.3669 | 1.00517 | 1.7027 | 69.09 | -0.2683 | -0.0283 | 0.24 | 1,140.0021 | 0.125114 | -437.916147 | -437.908524 | -437.90758 | -437.949156 | 28.152 | O=C1OC=NC1C1CC1 | O=C1OC=NC1C1CC1 | true | CC1CCCC1C1CC1 | O=C1OC=NC1C1CC1 | 125.127 | 31.096 | 0.3501 | 3 | 0 |
20,175 | 3.40952 | 2.60169 | 1.93444 | 0.307 | 74.9 | -0.2305 | 0.0261 | 0.2566 | 759.1459 | 0.157443 | -310.650765 | -310.644781 | -310.643837 | -310.680459 | 25.303 | C1C2C3CC=CC1C23 | C1=CC2CC3C(C1)C23 | false | C1CC2CC3C(C1)C23 | C1=CC2CC3C(C1)C23 | 106.168 | 32.334 | 1.8284 | 0 | 0 |
102,193 | 2.07776 | 1.33249 | 0.89799 | 2.2103 | 81.12 | -0.2466 | 0.0512 | 0.2978 | 1,322.2697 | 0.169048 | -403.076278 | -403.066534 | -403.06559 | -403.111277 | 36.084 | OCC(CC#C)N1CC1 | C#CCC(CO)N1CC1 | false | CCCC(CC)C1CC1 | C1CN1 | 125.171 | 35.8968 | -0.3138 | 2 | 1 |
116,710 | 2.81161 | 0.87727 | 0.75069 | 4.6966 | 80.07 | -0.2424 | 0.005 | 0.2474 | 1,579.2243 | 0.169319 | -440.25329 | -440.243186 | -440.242242 | -440.289765 | 35.453 | COC=NC1CC1CO | COC=NC1CC1CO | true | CCCCC1CC1CC | C1CC1 | 129.159 | 34.4818 | 0.0419 | 3 | 1 |
109,893 | 2.79507 | 1.30451 | 1.03149 | 1.9695 | 83.06 | -0.2115 | 0.0736 | 0.2851 | 1,253.5233 | 0.193575 | -404.30307 | -404.293916 | -404.292972 | -404.336997 | 34.573 | CCN1C(C)C2OCC12 | CCN1C(C)C2OCC21 | false | CCC1C(C)C2CCC12 | C1OC2CNC12 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
77,061 | 3.27425 | 1.05769 | 0.86671 | 2.8711 | 67.31 | -0.2699 | -0.0094 | 0.2606 | 1,282.1808 | 0.11003 | -457.743614 | -457.734621 | -457.733677 | -457.778131 | 31.75 | OC1C(CC#C)OC1=O | C#CCC1OC(=O)C1O | false | CCCC1CC(C)C1C | O=C1CCO1 | 126.111 | 29.3368 | -0.704 | 3 | 1 |
43,914 | 2.96017 | 1.50508 | 1.15994 | 2.5217 | 59.97 | -0.2904 | -0.0447 | 0.2457 | 990.1349 | 0.077218 | -472.6122 | -472.605162 | -472.604217 | -472.644055 | 25.553 | O=C1OC2(COC12)C#N | N#CC12COC1C(=O)O2 | false | CCC12CCC1C(C)C2 | O=C1OC2COC12 | 125.083 | 24.176 | -0.79562 | 4 | 0 |
128,515 | 3.06587 | 1.3478 | 0.94643 | 1.2596 | 67.47 | -0.2047 | 0.0501 | 0.2548 | 1,179.3507 | 0.124812 | -471.20239 | -471.193045 | -471.192101 | -471.237777 | 33.031 | COC1=C(N)C(O)=NN1 | COc1[nH]nc(O)c1N | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 129.119 | 31.2169 | -0.2939 | 4 | 3 |
92,282 | 3.37719 | 1.40453 | 1.20781 | 1.0818 | 76.22 | -0.2499 | 0.0156 | 0.2655 | 1,090.376 | 0.160677 | -423.050068 | -423.042364 | -423.04142 | -423.082587 | 29.844 | CC1OC2CC=CC2O1 | CC1OC2C=CCC2O1 | false | CC1CC2CCCC2C1 | C1=CC2OCOC2C1 | 126.155 | 32.965 | 1.0763 | 2 | 0 |
66,642 | 3.53102 | 1.87355 | 1.70164 | 1.4756 | 61.31 | -0.2527 | 0.0706 | 0.3233 | 810.2157 | 0.114682 | -457.722052 | -457.716217 | -457.715273 | -457.751949 | 24.923 | OC12C3C1C1OC3C2O1 | OC12C3OC4OC3C1C42 | false | CC12C3CC4CC3C1C42 | O1C2OC3C1C1C2C31 | 126.111 | 25.4638 | -0.8992 | 3 | 1 |
17,630 | 3.30132 | 1.43618 | 1.08657 | 1.5043 | 67.48 | -0.2463 | 0.0608 | 0.307 | 1,109.1619 | 0.163596 | -402.162369 | -402.152888 | -402.151944 | -402.197018 | 34.077 | CC(O)C(O)C1CN1 | CC(O)C(O)C1CN1 | true | CC(C)C(C)C1CC1 | C1CN1 | 117.148 | 29.4783 | -1.3001 | 3 | 3 |
34,118 | 3.53355 | 1.44849 | 1.36477 | 1.0879 | 82.11 | -0.2296 | 0.038 | 0.2676 | 1,002.4636 | 0.149551 | -364.727478 | -364.72056 | -364.719616 | -364.758493 | 29.013 | C#CC12CN3C(CC13)C2 | C#CC12CC3CC1N3C2 | false | CCC12CC3CC1C3C2 | C1C2CN3C1CC23 | 119.167 | 34.782 | 0.4662 | 1 | 0 |
75,094 | 2.95253 | 1.26722 | 0.99165 | 3.7976 | 84.64 | -0.225 | -0.048 | 0.177 | 1,230.4225 | 0.159511 | -385.926332 | -385.917828 | -385.916884 | -385.959513 | 32.446 | CC1=CCC(=O)C=CC1 | CC1=CCC(=O)C=CC1 | true | CC1CCCC(C)CC1 | O=C1C=CCC=CC1 | 122.167 | 37.138 | 1.8518 | 1 | 0 |
67,877 | 2.67961 | 1.97539 | 1.33261 | 0.1916 | 87.6 | -0.2285 | 0.0215 | 0.2499 | 1,016.9117 | 0.185066 | -349.923111 | -349.915867 | -349.914923 | -349.954143 | 30.88 | CC12C=CCC3C1CC23 | CC12C=CCC3C1CC32 | false | CC12CCCC3C1CC32 | C1=CC2C3CC2C3C1 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
59,227 | 2.46505 | 1.45971 | 1.02876 | 2.54 | 72.68 | -0.2434 | -0.0252 | 0.2182 | 1,168.3339 | 0.145963 | -439.047847 | -439.038934 | -439.037989 | -439.081939 | 32.925 | CC(O)C1N2CC2C1=O | CC(O)C1C(=O)C2CN21 | false | CC(C)C1C(C)C2CC21 | O=C1CN2CC12 | 127.143 | 30.9698 | -0.9973 | 3 | 1 |
131,375 | 3.24483 | 1.54704 | 1.06764 | 2.5833 | 71.43 | -0.1816 | 0.0318 | 0.2134 | 1,069.7663 | 0.128216 | -434.071405 | -434.063978 | -434.063034 | -434.103094 | 28.716 | OC1=NNC2=C1NCC2 | Oc1n[nH]c2c1NCC2 | false | CC1CCC2CCCC12 | c1n[nH]c2c1NCC2 | 125.131 | 32.4462 | 0.0833 | 3 | 3 |
94,976 | 2.7335 | 1.71407 | 1.33086 | 1.4681 | 82.59 | -0.2403 | 0.088 | 0.3283 | 1,041.612 | 0.184667 | -387.024824 | -387.017293 | -387.016348 | -387.0566 | 30.859 | CC1OCC2C3CC12C3 | CC1OCC2C3CC12C3 | true | CC1CCC2C3CC12C3 | C1OCC23CC(C2)C13 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
34,423 | 2.78356 | 1.55609 | 1.29932 | 3.7707 | 68.61 | -0.2758 | -0.0029 | 0.2729 | 997.1911 | 0.125791 | -437.878041 | -437.870686 | -437.869742 | -437.910004 | 27.77 | N#CC12COCC1CO2 | N#CC12COCC1CO2 | true | CCC12CCCC1CC2 | C1OCC2OCC12 | 125.127 | 28.605 | -0.07462 | 3 | 0 |
122,641 | 3.83023 | 0.67268 | 0.61116 | 0.9748 | 90.41 | -0.2493 | 0.0827 | 0.332 | 1,937.3746 | 0.227913 | -389.47484 | -389.464162 | -389.463218 | -389.511399 | 38.651 | COCCC1CCC1C | COCCC1CCC1C | true | CCCCC1CCC1C | C1CCC1 | 128.215 | 38.381 | 2.069 | 1 | 0 |
114,663 | 3.44093 | 1.12436 | 1.04441 | 0.7913 | 78.29 | -0.2293 | 0.0692 | 0.2985 | 1,256.0479 | 0.183144 | -424.202064 | -424.193553 | -424.192609 | -424.235018 | 33.504 | CCC1OC2CC1C2O | CCC1OC2CC1C2O | true | CCC1CC2CC1C2C | C1OC2CC1C2 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
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