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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
28,254 | 4.99516 | 1.25446 | 1.01632 | 1.7281 | 64.7 | -0.1645 | 0.04 | 0.2045 | 1,078.2811 | 0.102348 | -473.80871 | -473.801452 | -473.800508 | -473.840167 | 27.802 | OC1=CC2=C(N1)OCO2 | Oc1cc2c([nH]1)OCO2 | false | CC1CC2CCCC2C1 | c1cc2c([nH]1)OCO2 | 127.099 | 28.5805 | 0.449 | 3 | 2 |
126,239 | 2.1346 | 1.58914 | 0.96149 | 4.3131 | 71.25 | -0.2872 | -0.0665 | 0.2207 | 1,166.549 | 0.10022 | -432.867664 | -432.859441 | -432.858497 | -432.90149 | 28.802 | CCC1=C(N=NO1)C#N | CCc1onnc1C#N | false | CCC1CCCC1CC | c1conn1 | 123.115 | 28.391 | 0.50368 | 4 | 0 |
67,600 | 2.77805 | 1.90313 | 1.8062 | 2.4075 | 68.9 | -0.2154 | 0.074 | 0.2894 | 855.791 | 0.13841 | -421.803242 | -421.796901 | -421.795957 | -421.833486 | 27.165 | OC12C3CC4C(OC13)C24 | OC12C3CC4C(OC31)C42 | false | CC12C3CC4C(CC31)C42 | C1C2C3OC4C1C4C23 | 124.139 | 28.6978 | -0.2356 | 2 | 1 |
44,716 | 3.48602 | 1.35806 | 1.16235 | 3.7896 | 61.73 | -0.2609 | -0.0119 | 0.2489 | 1,018.1103 | 0.102808 | -473.890047 | -473.883106 | -473.882162 | -473.921962 | 26.108 | O=C1OC2CC(=O)NC12 | O=C1CC2OC(=O)C2N1 | false | CC1CC2CC(C)C2C1 | O=C1CC2OC(=O)C2N1 | 127.099 | 26.4277 | -1.1997 | 3 | 1 |
43,675 | 5.32206 | 0.77014 | 0.74253 | 4.7025 | 77.92 | -0.2439 | 0.0391 | 0.283 | 1,546.5351 | 0.159547 | -419.195482 | -419.186818 | -419.185874 | -419.229901 | 31.98 | O=C1CC(CN2CC2)N1 | O=C1CC(CN2CC2)N1 | true | CC1CC(CC2CC2)C1 | O=C1CC(CN2CC2)N1 | 126.159 | 32.9877 | -0.8095 | 2 | 1 |
86,131 | 2.55494 | 1.53467 | 0.99249 | 2.5507 | 72.48 | -0.2328 | -0.069 | 0.1637 | 1,156.096 | 0.135989 | -455.170593 | -455.161648 | -455.160704 | -455.204531 | 32.096 | CN1CC(O)C(=O)C1=N | CN1CC(O)C(=O)C1=N | true | CC1CC(C)C(C)C1C | N=C1NCCC1=O | 128.131 | 31.3705 | -1.16093 | 3 | 2 |
48,322 | 2.71868 | 1.48171 | 1.10667 | 5.4363 | 67.59 | -0.264 | -0.0478 | 0.2162 | 1,055.0993 | 0.099828 | -436.648337 | -436.640549 | -436.639605 | -436.680964 | 28.177 | O=CC1(C#N)C2COC12 | N#CC1(C=O)C2COC21 | false | CCC1(CC)C2CCC21 | C1OC2CC12 | 123.111 | 27.34 | -0.27612 | 3 | 0 |
1,543 | 5.63191 | 1.28563 | 1.10569 | 3.4606 | 61.63 | -0.3012 | 0.0125 | 0.3136 | 1,052.2991 | 0.135501 | -325.792503 | -325.784155 | -325.78321 | -325.825392 | 28.988 | CCCC(O)C#N | CCCC(O)C#N | true | CCCC(C)CC | 99.133 | 26.5278 | 0.67098 | 2 | 1 | |
39,585 | 3.36725 | 1.54139 | 1.10998 | 1.2353 | 81.63 | -0.2321 | 0.0155 | 0.2477 | 1,087.1453 | 0.161993 | -385.893095 | -385.886067 | -385.885122 | -385.924278 | 28.949 | C1C=CC2OCC=CC12 | C1=CC2CC=CC2OC1 | false | C1CCC2CCCC2C1 | C1=CC2CC=CC2OC1 | 122.167 | 36.127 | 1.5175 | 1 | 0 |
79,048 | 3.68576 | 1.68164 | 1.42313 | 1.3658 | 78.81 | -0.2093 | 0.0648 | 0.2741 | 962.0541 | 0.160906 | -381.929482 | -381.922639 | -381.921695 | -381.960248 | 28.628 | CN1C2C3N4CCC13C24 | CN1C2C3N4CCC31C24 | false | CC1C2C3C4CCC13C42 | C1CC23NC4C2N1C43 | 122.171 | 33.181 | -0.4907 | 2 | 0 |
76,527 | 2.5116 | 1.22549 | 1.18123 | 2.9702 | 78 | -0.2321 | -0.0155 | 0.2165 | 1,183.0174 | 0.157237 | -423.021782 | -423.012447 | -423.011502 | -423.056001 | 34.316 | CC1C(O)C11CCC1=O | CC1C(O)C12CCC2=O | false | CC1CCC12C(C)C2C | O=C1CCC12CC2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
12,130 | 4.32563 | 1.67622 | 1.64946 | 3.3599 | 64.46 | -0.2432 | 0.0527 | 0.2959 | 867.9352 | 0.127477 | -383.656991 | -383.649461 | -383.648517 | -383.688288 | 28.799 | CC12OC1C1(C)OC21 | CC12OC1C1(C)OC21 | true | CC12CC1C1(C)CC21 | O1C2C1C1OC21 | 112.128 | 26.556 | 0.315 | 2 | 0 |
98,505 | 2.369 | 1.34978 | 0.92629 | 3.0782 | 76.35 | -0.2622 | -0.0303 | 0.2319 | 1,242.1557 | 0.132995 | -421.796765 | -421.787505 | -421.78656 | -421.830998 | 34.32 | OCC(=O)C1(CC1)C#C | C#CC1(C(=O)CO)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 124.139 | 32.5928 | -0.0388 | 2 | 1 |
111,801 | 3.05042 | 1.35553 | 1.30434 | 1.3895 | 74.26 | -0.2427 | 0.0046 | 0.2473 | 1,061.6606 | 0.161374 | -423.011344 | -423.00372 | -423.002776 | -423.043495 | 30.336 | OCC1C2COC1C=C2 | OCC1C2C=CC1OC2 | false | CCC1C2CCC1CC2 | C1=CC2CC1CO2 | 126.155 | 32.9458 | 0.1797 | 2 | 1 |
9,227 | 7.24963 | 0.84774 | 0.81067 | 1.2276 | 55.96 | -0.2739 | -0.0457 | 0.2282 | 1,333.2197 | 0.103492 | -456.841829 | -456.832881 | -456.831937 | -456.87873 | 28.959 | OCC(=O)OCC=O | O=CCOC(=O)CO | false | CCCCC(C)CC | 118.088 | 24.1088 | -1.2792 | 4 | 1 | |
17,903 | 2.96148 | 2.42 | 2.22632 | 2.7441 | 68.21 | -0.2371 | -0.0006 | 0.2366 | 733.3819 | 0.133385 | -346.630064 | -346.623973 | -346.623029 | -346.660032 | 24.638 | O=C1C2CCC1C=C2 | O=C1C2C=CC1CC2 | false | CC1C2CCC1CC2 | O=C1C2C=CC1CC2 | 108.14 | 30.361 | 1.1515 | 1 | 0 |
25,735 | 2.71116 | 1.56475 | 0.99953 | 3.3314 | 77.18 | -0.1869 | -0.0083 | 0.1786 | 1,122.2692 | 0.127029 | -434.141591 | -434.13341 | -434.132466 | -434.174001 | 31.936 | NC(=O)C1=C(N)C=CN1 | NC(=O)c1[nH]ccc1N | false | CC(C)C1CCCC1C | c1cc[nH]c1 | 125.131 | 33.723 | -0.3042 | 2 | 3 |
45,004 | 2.39741 | 1.83442 | 1.22187 | 3.4607 | 70.78 | -0.2707 | -0.0182 | 0.2525 | 1,007.5717 | 0.126114 | -437.930008 | -437.922757 | -437.921813 | -437.961932 | 28.071 | N=C1CC2CC2C(=O)O1 | N=C1CC2CC2C(=O)O1 | true | CC1CC(C)C2CC2C1 | N=C1CC2CC2C(=O)O1 | 125.127 | 30.0327 | 0.54667 | 3 | 1 |
36,949 | 4.91689 | 0.78196 | 0.775 | 2.1563 | 79.43 | -0.239 | 0.0759 | 0.3149 | 1,568.8189 | 0.182883 | -424.187278 | -424.178307 | -424.177362 | -424.22263 | 32.085 | C(C1CCO1)C1CCO1 | C1CC(CC2CCO2)O1 | false | C1CC(CC2CCC2)C1 | C1CC(CC2CCO2)O1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
103,172 | 2.1135 | 1.40909 | 1.14183 | 3.3075 | 74.79 | -0.2409 | 0.0523 | 0.2932 | 1,206.3288 | 0.179795 | -461.349949 | -461.33969 | -461.338746 | -461.38518 | 37.877 | CC1OC(C)C1(O)CO | CC1OC(C)C1(O)CO | true | CCC1(C)C(C)CC1C | C1COC1 | 132.159 | 32.0446 | -0.483 | 3 | 2 |
1,478 | 4.7756 | 1.52395 | 1.23069 | 4.2798 | 54.15 | -0.2769 | 0.0295 | 0.3064 | 915.5776 | 0.112155 | -361.717032 | -361.709042 | -361.708097 | -361.74948 | 27.676 | OCC(O)CC#N | N#CCC(O)CO | false | CCCC(C)CC | 101.105 | 23.3226 | -0.74672 | 3 | 2 | |
19,596 | 4.27853 | 2.01546 | 1.8705 | 3.7461 | 63.07 | -0.2382 | 0.0727 | 0.3109 | 753.9396 | 0.134114 | -379.838723 | -379.832953 | -379.832009 | -379.868205 | 24.645 | OC1C2NC1C1NC21 | OC1C2NC1C1NC21 | true | CC1C2CC1C1CC21 | C1C2NC1C1NC21 | 112.132 | 27.4302 | -1.9583 | 3 | 3 |
804 | 8.02753 | 1.50998 | 1.33081 | 1.6073 | 57.9 | -0.2421 | 0.0067 | 0.2488 | 858.7692 | 0.111964 | -361.653332 | -361.646166 | -361.645221 | -361.684535 | 26.231 | ON=C1CC(O)C1 | ON=C1CC(O)C1 | true | CCC1CC(C)C1 | N=C1CCC1 | 101.105 | 24.4623 | -0.0287 | 3 | 2 |
124,850 | 3.64009 | 1.29227 | 1.03785 | 4.357 | 75.83 | -0.254 | -0.0329 | 0.2211 | 1,141.1456 | 0.135528 | -417.983217 | -417.975219 | -417.974275 | -418.015981 | 30.253 | CC1(CC1)C1=CN=NO1 | CC1(c2cnno2)CC1 | false | CC1(C2CCCC2)CC1 | c1nnoc1C1CC1 | 124.143 | 30.884 | 1.1211 | 3 | 0 |
44,760 | 2.72178 | 1.68732 | 1.24227 | 3.552 | 75.82 | -0.234 | -0.0158 | 0.2182 | 1,006.6487 | 0.124519 | -400.69902 | -400.691547 | -400.690603 | -400.730829 | 29.619 | O=C1CC2CC1(N2)C#C | C#CC12CC(CC1=O)N2 | false | CCC12CC(CC1C)C2 | O=C1CC2CC1N2 | 121.139 | 32.7287 | -0.3069 | 2 | 1 |
44,228 | 3.64548 | 1.28306 | 1.19684 | 3.7425 | 76.28 | -0.2389 | -0.0017 | 0.2371 | 1,087.2508 | 0.148357 | -401.922348 | -401.914812 | -401.913868 | -401.954495 | 29.582 | O=C1CC2N1CC21CC1 | O=C1CC2N1CC21CC1 | true | CC1CC2C1CC21CC1 | O=C1CC2N1CC21CC1 | 123.155 | 31.785 | 0.3811 | 1 | 0 |
7,983 | 3.40127 | 1.70963 | 1.23855 | 4.2328 | 67.97 | -0.2604 | 0.017 | 0.2774 | 1,006.9419 | 0.153909 | -385.00595 | -384.9979 | -384.996956 | -385.038359 | 29.826 | CC1CC(C)C(=O)O1 | CC1CC(C)C(=O)O1 | true | CC1CC(C)C(C)C1 | O=C1CCCO1 | 114.144 | 29.335 | 0.9579 | 2 | 0 |
88,427 | 2.94109 | 1.12932 | 1.00942 | 1.5496 | 79.94 | -0.2337 | 0.0865 | 0.3202 | 1,301.9949 | 0.180198 | -424.196372 | -424.18669 | -424.185746 | -424.23062 | 36.826 | CC1OC1C1(O)CC1C | CC1OC1C1(O)CC1C | true | CC1CC1C1(C)CC1C | C1CC1C1CO1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
9,938 | 3.03378 | 1.52151 | 1.42926 | 5.1193 | 73.62 | -0.2422 | 0.0293 | 0.2715 | 997.0588 | 0.15164 | -343.972266 | -343.962975 | -343.962031 | -344.005771 | 33.112 | CC1N(C)C1(C)C#N | CC1N(C)C1(C)C#N | true | CCC1(C)C(C)C1C | C1CN1 | 110.16 | 31.243 | 0.60258 | 2 | 0 |
127,779 | 3.56581 | 1.64852 | 1.13544 | 5.2097 | 75.85 | -0.1955 | -0.0163 | 0.1792 | 1,009.4744 | 0.115794 | -412.986042 | -412.978943 | -412.977999 | -413.01758 | 27.158 | CN1N=NC2=CNC=C12 | Cn1nnc2c[nH]cc21 | false | CC1CCC2CCCC12 | c1[nH]cc2[nH]nnc12 | 122.131 | 32.8597 | 0.2964 | 3 | 1 |
125,688 | 2.97952 | 1.2274 | 0.9488 | 2.0309 | 71.38 | -0.2488 | -0.0342 | 0.2146 | 1,202.1127 | 0.12441 | -434.090081 | -434.08136 | -434.080416 | -434.125024 | 30.066 | CC1=NNN=C1CC=O | Cc1n[nH]nc1CC=O | false | CCCC1CCCC1C | c1cn[nH]n1 | 125.131 | 30.8877 | -0.14548 | 3 | 1 |
72,493 | 2.52354 | 1.78249 | 1.46266 | 2.157 | 77.02 | -0.2385 | 0.0778 | 0.3163 | 1,005.4576 | 0.185103 | -424.24012 | -424.232459 | -424.231515 | -424.271638 | 31.338 | CC12COC(C1)COC2 | CC12COCC(C1)OC2 | false | CC12CCCC(CC1)C2 | C1OCC2CC1CO2 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
97,685 | 2.50696 | 0.82127 | 0.69702 | 1.2591 | 89.93 | -0.2356 | 0.0344 | 0.27 | 1,714.0007 | 0.180218 | -387.046308 | -387.035631 | -387.034687 | -387.083517 | 37.947 | CCC1(CC1)C#CCO | CCC1(C#CCO)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 124.183 | 36.8198 | 1.1723 | 1 | 1 |
63,487 | 3.27941 | 1.06892 | 0.94169 | 3.9793 | 73.05 | -0.2632 | 0.031 | 0.2942 | 1,271.7713 | 0.144493 | -439.085214 | -439.075394 | -439.07445 | -439.119655 | 36.434 | CC1(O)CC1(O)CC#N | CC1(O)CC1(O)CC#N | true | CCCC1(C)CC1(C)C | C1CC1 | 127.143 | 30.4206 | -0.21412 | 3 | 2 |
25,377 | 3.28957 | 1.16997 | 0.86303 | 5.8195 | 75.6 | -0.2673 | -0.098 | 0.1693 | 1,226.9264 | 0.088635 | -456.611775 | -456.604261 | -456.603317 | -456.644436 | 26.554 | O=CC1=CC=C(O1)C=O | O=Cc1ccc(C=O)o1 | false | CCC1CCC(CC)C1 | c1ccoc1 | 124.095 | 29.483 | 0.9046 | 3 | 0 |
6,826 | 3.0091 | 1.5979 | 1.38613 | 1.2335 | 68.42 | -0.2523 | -0.0342 | 0.2181 | 979.1119 | 0.15103 | -384.938094 | -384.929328 | -384.928384 | -384.972108 | 31.394 | CC1(C)OCC1C=O | CC1(C)OCC1C=O | true | CCC1CCC1(C)C | C1COC1 | 114.144 | 29.585 | 0.6103 | 2 | 0 |
75,520 | 2.36923 | 1.68259 | 1.13657 | 1.4653 | 82.48 | -0.235 | 0.016 | 0.251 | 1,133.4744 | 0.171544 | -403.153881 | -403.145262 | -403.144318 | -403.187118 | 32.983 | CC1=NCCC=CCO1 | CC1=NCCC=CCO1 | true | CC1CCCCCCC1 | C1=CCOC=NCC1 | 125.171 | 37.685 | 1.3813 | 2 | 0 |
49,614 | 2.9121 | 1.55197 | 1.09885 | 5.978 | 70.5 | -0.2489 | -0.0318 | 0.2171 | 1,065.8061 | 0.124936 | -437.932045 | -437.924426 | -437.923482 | -437.964555 | 28.481 | O=CN1C2CC2CC1=O | O=CN1C(=O)CC2CC21 | false | CCC1C(C)CC2CC21 | O=C1CC2CC2N1 | 125.127 | 29.422 | -0.2364 | 2 | 0 |
35,016 | 2.86295 | 1.32442 | 1.08374 | 1.1567 | 80.62 | -0.2414 | 0.0144 | 0.2557 | 1,119.3771 | 0.109974 | -383.372013 | -383.363763 | -383.362818 | -383.404721 | 31.48 | C#CC1C2OCC12C#C | C#CC1C2OCC12C#C | true | CCC1C2CCC12CC | C1OC2CC12 | 118.135 | 33.329 | 0.2678 | 1 | 0 |
122,858 | 7.25241 | 0.47641 | 0.45428 | 4.7057 | 77.65 | -0.2449 | -0.0093 | 0.2356 | 2,373.0081 | 0.178279 | -461.357764 | -461.346332 | -461.345388 | -461.396611 | 38.083 | COCCCC(=O)CO | COCCCC(=O)CO | true | CCCCCC(C)CC | 132.159 | 33.2028 | -0.0256 | 3 | 1 | |
56,337 | 2.49225 | 0.98643 | 0.81426 | 2.1492 | 70.75 | -0.2492 | 0.0265 | 0.2758 | 1,428.8867 | 0.14731 | -472.437704 | -472.427548 | -472.426603 | -472.474838 | 35.122 | NC(=O)NCCOC=N | N=COCCNC(N)=O | false | CCCCCCC(C)C | 131.135 | 32.3218 | -0.72163 | 3 | 3 | |
93,017 | 2.23359 | 1.81479 | 1.20164 | 1.0609 | 83.55 | -0.2239 | 0.0205 | 0.2444 | 1,100.3618 | 0.183468 | -387.095809 | -387.08725 | -387.086306 | -387.128287 | 34.329 | CC12CC1C=CCC2O | CC12CC1C=CCC2O | true | CC1CCCC2CC12C | C1=CC2CC2CC1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
117,981 | 2.68542 | 0.85473 | 0.7792 | 0.1576 | 85.32 | -0.2458 | 0.0663 | 0.3121 | 1,658.5449 | 0.224935 | -426.639051 | -426.627149 | -426.626205 | -426.675773 | 44.054 | CCCC(O)C(C)(C)O | CCCC(O)C(C)(C)O | true | CCCC(C)C(C)(C)C | 132.203 | 37.2126 | 0.9183 | 2 | 2 | |
70,543 | 2.71552 | 1.54178 | 1.15205 | 3.984 | 76.06 | -0.2291 | 0.0609 | 0.29 | 1,101.8304 | 0.161788 | -419.252579 | -419.244437 | -419.243493 | -419.284903 | 32.147 | CC12CC1CNC(=O)N2 | CC12CC1CNC(=O)N2 | true | CC1CCC2CC2(C)C1 | O=C1NCC2CC2N1 | 126.159 | 33.0464 | 0.0778 | 1 | 2 |
109,269 | 3.21338 | 1.17825 | 0.92968 | 1.3764 | 87.33 | -0.2112 | -0.0255 | 0.1857 | 1,273.5313 | 0.160365 | -385.902509 | -385.89404 | -385.893096 | -385.935573 | 32.412 | OCC1=CCC=CC=C1 | OCC1=CCC=CC=C1 | true | CCC1CCCCCC1 | C1=CC=CCC=C1 | 122.167 | 38.0658 | 1.4212 | 1 | 1 |
2,962 | 4.00784 | 2.56243 | 1.74321 | 3.6984 | 49.02 | -0.3012 | -0.1001 | 0.2011 | 669.2971 | 0.065438 | -359.29838 | -359.29191 | -359.290965 | -359.329244 | 21.6 | O=C(C#N)C1CO1 | N#CC(=O)C1CO1 | false | CCC(C)C1CC1 | C1CO1 | 97.073 | 20.36 | -0.52212 | 3 | 0 |
20,661 | 3.37672 | 2.09513 | 1.30344 | 5.8574 | 62.53 | -0.2731 | -0.0699 | 0.2031 | 868.2601 | 0.095689 | -394.79426 | -394.787226 | -394.786282 | -394.82573 | 24.718 | CC1=CN=NN1C=O | Cc1cnnn1C=O | false | CCC1CCCC1C | c1c[nH]nn1 | 111.104 | 26.9075 | -0.37518 | 4 | 0 |
28,708 | 3.25347 | 1.16846 | 0.86881 | 1.6607 | 76.71 | -0.2077 | -0.0392 | 0.1685 | 1,297.8019 | 0.135971 | -418.070269 | -418.061578 | -418.060634 | -418.105079 | 30.879 | CC1=CN=C(CC=O)N1 | Cc1cnc(CC=O)[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 124.143 | 33.0927 | 0.45952 | 2 | 1 |
15,808 | 5.45699 | 1.12114 | 1.02955 | 2.8319 | 70.33 | -0.2419 | 0.0402 | 0.2821 | 1,195.758 | 0.153657 | -381.134145 | -381.125243 | -381.124299 | -381.169273 | 31.018 | CCNC(=O)N1CC1 | CCNC(=O)N1CC1 | true | CCCC(C)C1CC1 | C1CN1 | 114.148 | 30.6457 | 0.0315 | 1 | 1 |
114,599 | 2.28899 | 1.31737 | 0.98415 | 2.7947 | 80.39 | -0.2455 | -0.032 | 0.2135 | 1,277.2017 | 0.170059 | -403.118632 | -403.109584 | -403.10864 | -403.152728 | 33.468 | CCC1CN2CC12C=O | CCC1CN2CC12C=O | true | CCC1CC2CC12CC | C1CN2CC12 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
10,824 | 4.03441 | 1.44245 | 1.16296 | 3.0407 | 74.98 | -0.233 | -0.0098 | 0.2232 | 1,070.2836 | 0.17825 | -349.054685 | -349.046724 | -349.04578 | -349.086888 | 30.646 | CC1CCC(=O)CC1 | CC1CCC(=O)CC1 | true | CC1CCC(C)CC1 | O=C1CCCCC1 | 112.172 | 32.639 | 1.7656 | 1 | 0 |
12,586 | 3.27256 | 2.11154 | 1.35398 | 1.4711 | 64.83 | -0.2486 | -0.0944 | 0.1542 | 860.1542 | 0.106972 | -382.596084 | -382.588853 | -382.587909 | -382.627895 | 26.177 | CC1C(=O)C=CC1=O | CC1C(=O)C=CC1=O | true | CC1CCC(C)C1C | O=C1C=CC(=O)C1 | 110.112 | 28.318 | 0.3305 | 2 | 0 |
30,434 | 2.30836 | 1.51399 | 0.92563 | 1.869 | 74.92 | -0.1731 | 0.0506 | 0.2237 | 1,236.1163 | 0.133798 | -455.156368 | -455.146372 | -455.145428 | -455.192658 | 33.765 | CN=C1OC(O)=CN1C | CN=c1oc(O)cn1C | false | CCC1CC(C)CC1C | N=c1[nH]cco1 | 128.131 | 30.8308 | -0.1458 | 4 | 1 |
116,650 | 3.12291 | 0.86282 | 0.76295 | 1.8681 | 80.48 | -0.2307 | -0.0167 | 0.214 | 1,583.3222 | 0.166745 | -440.29729 | -440.286142 | -440.285197 | -440.334748 | 37.692 | COC=NC(C)C(C)=O | COC=NC(C)C(C)=O | true | CCCCC(C)C(C)C | 129.159 | 35.644 | 0.6386 | 3 | 0 | |
78,185 | 2.05213 | 1.61951 | 1.36592 | 1.7251 | 84.58 | -0.2267 | 0.0303 | 0.257 | 1,093.8484 | 0.169554 | -365.928966 | -365.919753 | -365.918809 | -365.962391 | 35.248 | CC1C2C(C)C(C#C)N12 | C#CC1C(C)C2C(C)N12 | false | CCC1C(C)C2C(C)C12 | C1CN2CC12 | 121.183 | 36.874 | 0.7106 | 1 | 0 |
81,192 | 3.00361 | 1.5506 | 1.41952 | 1.3071 | 80.6 | -0.2243 | 0.0118 | 0.2361 | 1,000.1875 | 0.161305 | -385.815292 | -385.808212 | -385.807267 | -385.846272 | 29.87 | OC1C2CC11C=CCC21 | OC1C2CC13C=CCC23 | false | CC1C2CC13CCCC23 | C1=CC23CC(C2)C3C1 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
61,813 | 2.71671 | 1.0943 | 0.9 | 3.546 | 76.51 | -0.2491 | -0.0005 | 0.2487 | 1,348.6499 | 0.168731 | -440.287408 | -440.277441 | -440.276497 | -440.323166 | 35.774 | CC(OC=O)C1(C)CN1 | CC(OC=O)C1(C)CN1 | true | CCCC(C)C1(C)CC1 | C1CN1 | 129.159 | 33.0187 | -0.0902 | 3 | 1 |
19,065 | 4.99212 | 1.62225 | 1.61006 | 1.6033 | 70.61 | -0.2355 | 0.0773 | 0.3128 | 864.1625 | 0.156218 | -347.753152 | -347.746756 | -347.745812 | -347.783225 | 26.811 | OC1C2C1C1CC2C1 | OC1C2C3CC(C3)C12 | false | CC1C2C3CC(C3)C12 | C1C2CC1C1CC21 | 110.156 | 29.2008 | 0.6331 | 1 | 1 |
69,245 | 2.68747 | 1.56472 | 1.19034 | 3.1011 | 77.9 | -0.2277 | -0.0182 | 0.2096 | 1,078.4475 | 0.14817 | -401.960246 | -401.952295 | -401.951351 | -401.992501 | 31.184 | CC12NC1C(=O)CC=C2 | CC12C=CCC(=O)C1N2 | false | CC1CCCC2(C)CC12 | O=C1CC=CC2NC12 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
80,994 | 2.61976 | 1.56974 | 1.23259 | 3.4061 | 80.82 | -0.2489 | 0.0363 | 0.2852 | 1,098.29 | 0.171494 | -403.155885 | -403.14759 | -403.146645 | -403.188173 | 32.99 | CC1C2CC1(C)OC2=N | CC1C2CC1(C)OC2=N | true | CC1CC2(C)CC1C2C | N=C1OC2CC1C2 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
69,470 | 5.6869 | 0.82009 | 0.7816 | 4.1297 | 74.91 | -0.2642 | 0.0056 | 0.2698 | 1,463.4033 | 0.146532 | -439.069915 | -439.061141 | -439.060196 | -439.10455 | 31.722 | CC12CC(OC=O)C1N2 | CC12CC(OC=O)C1N2 | true | CCCC1CC2(C)CC12 | C1CC2NC12 | 127.143 | 30.8827 | -0.3378 | 3 | 1 |
33,371 | 6.00705 | 0.6212 | 0.58072 | 2.628 | 91.56 | -0.2375 | -0.0105 | 0.227 | 1,859.6921 | 0.134133 | -384.615876 | -384.606691 | -384.605747 | -384.651035 | 32.79 | C#CC#CCC1CCO1 | C#CC#CCC1CCO1 | true | CCCCCC1CCC1 | C1COC1 | 120.151 | 35.583 | 0.802 | 1 | 0 |
4,281 | 4.04719 | 2.03472 | 1.35594 | 8.9868 | 58.96 | -0.2391 | -0.0278 | 0.2113 | 820.7026 | 0.086555 | -410.903012 | -410.896395 | -410.89545 | -410.934076 | 24.472 | NC1=NC(=O)N=CN1 | Nc1nc(=O)nc[nH]1 | false | CC1CCCC(C)C1 | O=c1nc[nH]cn1 | 112.092 | 27.0651 | -1.2529 | 4 | 2 |
11,575 | 5.73434 | 0.94627 | 0.85989 | 2.8009 | 71.29 | -0.2546 | 0.0732 | 0.3278 | 1,349.3701 | 0.176348 | -386.121721 | -386.112614 | -386.11167 | -386.155696 | 33.588 | OCC(O)CC1CC1 | OCC(O)CC1CC1 | true | CCC(C)CC1CC1 | C1CC1 | 116.16 | 30.4336 | 0.1397 | 2 | 2 |
71,556 | 2.75103 | 1.48357 | 1.37492 | 2.8673 | 66.71 | -0.2457 | -0.0469 | 0.1988 | 990.4893 | 0.108906 | -457.653742 | -457.645894 | -457.64495 | -457.686271 | 29.164 | CC12OC3C1OC23C=O | CC12OC3C1OC32C=O | false | CCC12CC3C1CC32C | O1C2C3OC2C13 | 126.111 | 26.946 | -0.506 | 3 | 0 |
98,451 | 3.08925 | 1.16728 | 1.03674 | 3.3493 | 68.52 | -0.246 | 0.0044 | 0.2504 | 1,216.0482 | 0.146356 | -476.217031 | -476.207423 | -476.206479 | -476.252832 | 33.501 | COC(=O)C1(N)COC1 | COC(=O)C1(N)COC1 | true | CCC(C)C1(C)CCC1 | C1COC1 | 131.131 | 29.7534 | -1.1129 | 4 | 1 |
55,201 | 3.36725 | 1.22808 | 0.9926 | 4.4984 | 65.73 | -0.2308 | 0.0255 | 0.2563 | 1,162.1314 | 0.125733 | -471.262041 | -471.253397 | -471.252452 | -471.296147 | 31.725 | NC(=O)C1CN=C(N)O1 | NC(=O)C1CN=C(N)O1 | true | CC1CCC(C(C)C)C1 | C1=NCCO1 | 129.119 | 30.5568 | -1.8148 | 4 | 2 |
119,269 | 1.7652 | 1.10367 | 0.76317 | 1.9015 | 82.85 | -0.2509 | 0.0751 | 0.3261 | 1,585.0669 | 0.203753 | -425.395633 | -425.384826 | -425.383882 | -425.432494 | 38.648 | COCC1(CCO)CC1 | COCC1(CCO)CC1 | true | CCCC1(CCC)CC1 | C1CC1 | 130.187 | 35.2458 | 0.7954 | 2 | 1 |
37,036 | 2.97077 | 1.84288 | 1.52023 | 2.241 | 71.36 | -0.2293 | 0.0241 | 0.2534 | 907.1931 | 0.138854 | -417.960478 | -417.953705 | -417.952761 | -417.991461 | 27.509 | C1C23CN=COC12CN3 | C1=NCC23CC2(CN3)O1 | false | C1CCC23CCC2(C1)C3 | C1=NCC23CC2(CN3)O1 | 124.143 | 32.5257 | -0.4706 | 3 | 1 |
113,290 | 2.67576 | 1.07874 | 0.86895 | 4.1356 | 68.42 | -0.2814 | -0.0578 | 0.2237 | 1,296.3273 | 0.110932 | -453.923116 | -453.913984 | -453.91304 | -453.957821 | 31.766 | OCC1NC1(C=O)C#N | N#CC1(C=O)NC1CO | false | CCC1CC1(CC)CC | C1CN1 | 126.115 | 28.4175 | -1.58822 | 4 | 2 |
59,732 | 3.22803 | 1.11559 | 0.8706 | 2.7137 | 75.27 | -0.2429 | 0.0274 | 0.2704 | 1,323.641 | 0.17157 | -440.296371 | -440.287325 | -440.286381 | -440.330318 | 33.754 | CC(O)C1COC=NC1 | CC(O)C1CN=COC1 | false | CC(C)C1CCCCC1 | C1=NCCCO1 | 129.159 | 34.4818 | 0.0419 | 3 | 1 |
76,099 | 2.30577 | 1.39382 | 1.07867 | 5.5363 | 78.06 | -0.2356 | 0.0337 | 0.2692 | 1,176.1782 | 0.147891 | -398.082446 | -398.073474 | -398.07253 | -398.116634 | 32.762 | NC1C(C#N)C1N1CC1 | N#CC1C(N)C1N1CC1 | false | CCC1C(C)C1C1CC1 | C1CC1N1CC1 | 123.159 | 32.4394 | -0.84872 | 3 | 1 |
12,811 | 3.14167 | 1.88617 | 1.49822 | 0.1701 | 81.2 | -0.2525 | 0.0846 | 0.337 | 966.9501 | 0.202962 | -313.084929 | -313.077248 | -313.076304 | -313.116259 | 31.315 | CC12CC1CCCC2 | CC12CCCCC1C2 | false | CC12CCCCC1C2 | C1CCC2CC2C1 | 110.2 | 34.682 | 2.5866 | 0 | 0 |
47,102 | 2.54008 | 1.8507 | 1.29577 | 1.329 | 66.65 | -0.2514 | -0.0357 | 0.2157 | 976.723 | 0.137649 | -458.994829 | -458.987522 | -458.986578 | -459.027327 | 27.596 | O=C1COC2OCCC12 | O=C1COC2OCCC12 | true | CC1CCC2CCCC12 | O=C1COC2OCCC12 | 128.127 | 28.806 | -0.0517 | 3 | 0 |
79,524 | 3.22259 | 1.55654 | 1.29349 | 2.4157 | 66.51 | -0.2309 | 0.0504 | 0.2813 | 977.9036 | 0.13685 | -458.890243 | -458.882999 | -458.882055 | -458.921966 | 28.871 | OC1C2C3OC2C3C1O | OC1C(O)C2C3OC2C13 | false | CC1C(C)C2C3CC2C13 | C1CC2C3OC2C13 | 128.127 | 27.6546 | -1.2648 | 3 | 2 |
95,196 | 2.14435 | 1.86416 | 1.38777 | 2.1 | 68.16 | -0.2412 | -0.0413 | 0.1999 | 986.1065 | 0.136316 | -458.963326 | -458.955343 | -458.954399 | -458.995905 | 30.203 | OC1CCC2OC2C1=O | O=C1C(O)CCC2OC12 | false | CC1CCC2CC2C1C | O=C1CCCC2OC12 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
61,510 | 3.53677 | 0.75473 | 0.6442 | 1.5224 | 77.4 | -0.2402 | -0.0376 | 0.2026 | 1,690.701 | 0.166391 | -440.292503 | -440.281551 | -440.280607 | -440.3309 | 37.459 | CC(NC(C)C=O)C=O | CC(C=O)NC(C)C=O | false | CCC(C)CC(C)CC | 129.159 | 34.1877 | -0.2492 | 3 | 1 | |
19,126 | 3.42999 | 1.80163 | 1.36471 | 2.0887 | 67.03 | -0.2486 | 0.0155 | 0.2641 | 906.2509 | 0.117689 | -362.568624 | -362.561017 | -362.560073 | -362.600631 | 28.326 | C#CC1(CO1)C1CN1 | C#CC1(C2CN2)CO1 | false | CCC1(C2CC2)CC1 | C1NC1C1CO1 | 109.128 | 29.3067 | -0.6396 | 2 | 1 |
101,426 | 2.69092 | 1.05232 | 0.94998 | 0.7806 | 68.72 | -0.2455 | -0.0305 | 0.215 | 1,296.9718 | 0.146437 | -476.199311 | -476.19009 | -476.189146 | -476.233983 | 33.597 | OCC(O)C1NCC1=O | O=C1CNC1C(O)CO | false | CCC(C)C1CCC1C | O=C1CNC1 | 131.131 | 29.8903 | -2.1195 | 4 | 3 |
10,492 | 2.6549 | 1.67476 | 1.24257 | 3.3331 | 68.28 | -0.2789 | 0.035 | 0.3139 | 1,008.5782 | 0.141463 | -363.861286 | -363.852718 | -363.851774 | -363.894692 | 30.903 | OCC1(CC#N)CC1 | N#CCC1(CO)CC1 | false | CCCC1(CC)CC1 | C1CC1 | 111.144 | 28.9828 | 0.67258 | 2 | 1 |
8,124 | 4.23031 | 1.70149 | 1.42844 | 3.699 | 68.25 | -0.2361 | 0.0286 | 0.2647 | 902.4182 | 0.143405 | -363.9022 | -363.894988 | -363.894044 | -363.933342 | 28.272 | CC12CC1NC(=O)C2 | CC12CC(=O)NC1C2 | false | CC1CC2CC2(C)C1 | O=C1CC2CC2N1 | 111.144 | 29.2717 | 0.2849 | 1 | 1 |
36,137 | 3.79602 | 1.08315 | 0.97505 | 1.5459 | 80.44 | -0.2517 | 0.0488 | 0.3006 | 1,249.0633 | 0.159237 | -385.848191 | -385.839815 | -385.83887 | -385.88137 | 32.312 | C#CCC12CC1COC2 | C#CCC12COCC1C2 | false | CCCC12CCCC1C2 | C1OCC2CC12 | 122.167 | 34.809 | 1.0462 | 1 | 0 |
47,555 | 2.45361 | 1.60863 | 1.09364 | 3.818 | 79.25 | -0.2321 | -0.0181 | 0.214 | 1,133.2957 | 0.172954 | -403.144783 | -403.136886 | -403.135942 | -403.177187 | 31.185 | O=C1CCCC2CN2C1 | O=C1CCCC2CN2C1 | true | CC1CCCC2CC2C1 | O=C1CCCC2CN2C1 | 125.171 | 34.219 | 0.4236 | 2 | 0 |
45,364 | 2.99307 | 1.62675 | 1.4222 | 3.9967 | 67.16 | -0.2567 | 0.0095 | 0.2662 | 950.7223 | 0.138618 | -459.012161 | -459.005292 | -459.004348 | -459.043683 | 27.137 | O=C1CC2CC(CO2)O1 | O=C1CC2CC(CO2)O1 | true | CC1CC2CCC(C1)C2 | O=C1CC2CC(CO2)O1 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
63,768 | 2.95735 | 1.4033 | 1.15768 | 2.3896 | 77.84 | -0.2298 | 0.0257 | 0.2556 | 1,094.0782 | 0.145207 | -401.861089 | -401.852283 | -401.851339 | -401.893852 | 34.38 | CC1(O)CN2C(C#C)C12 | C#CC1C2N1CC2(C)O | false | CCC1C2CC(C)(C)C12 | C1CN2CC12 | 123.155 | 33.7388 | -0.563 | 2 | 1 |
46,886 | 2.94373 | 1.54315 | 1.17478 | 3.9033 | 76.72 | -0.2339 | -0.0553 | 0.1786 | 1,046.4308 | 0.137496 | -421.823003 | -421.815674 | -421.81473 | -421.854948 | 28.892 | O=C1COC2CC2C=C1 | O=C1C=CC2CC2OC1 | false | CC1CCC2CC2CC1 | O=C1C=CC2CC2OC1 | 124.139 | 31.994 | 0.5304 | 2 | 0 |
46,291 | 3.25573 | 1.40535 | 1.27016 | 3.9383 | 66.18 | -0.2471 | 0.0084 | 0.2555 | 1,003.0882 | 0.114119 | -453.972506 | -453.965038 | -453.964094 | -454.004976 | 27.332 | O=C1NCC11CN=CO1 | O=C1NCC12CN=CO2 | false | CC1CCC12CCCC2 | O=C1NCC12CN=CO2 | 126.115 | 30.1847 | -1.0865 | 3 | 1 |
16,905 | 3.55679 | 1.69356 | 1.32564 | 0.2033 | 80.98 | -0.258 | 0.0809 | 0.3389 | 1,020.0188 | 0.203015 | -313.082677 | -313.074982 | -313.074038 | -313.114231 | 31.089 | CC1CCC2CC2C1 | CC1CCC2CC2C1 | true | CC1CCC2CC2C1 | C1CCC2CC2C1 | 110.2 | 34.612 | 2.4425 | 0 | 0 |
85,369 | 2.33307 | 1.64975 | 1.1833 | 4.0781 | 81.49 | -0.2351 | -0.057 | 0.1781 | 1,087.2037 | 0.149781 | -401.993061 | -401.984967 | -401.984022 | -402.025666 | 31.279 | CC1NC(=O)C=CC=C1 | CC1C=CC=CC(=O)N1 | false | CC1CCCCC(C)C1 | O=C1C=CC=CCN1 | 123.155 | 35.8847 | 0.6171 | 1 | 1 |
87,708 | 2.35161 | 1.33671 | 1.20952 | 2.19 | 78.62 | -0.2462 | 0.0536 | 0.2998 | 1,175.4826 | 0.181267 | -424.199356 | -424.189914 | -424.18897 | -424.233323 | 36.168 | CC1CC11CC(O)C1O | CC1CC12CC(O)C2O | false | CC1CC2(CC2C)C1C | C1CC2(C1)CC2 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
87,798 | 2.79268 | 1.4857 | 1.24005 | 2.6466 | 75.52 | -0.2342 | 0.0584 | 0.2926 | 1,077.4926 | 0.157846 | -422.956598 | -422.948175 | -422.947231 | -422.98926 | 33.011 | CC1C2OC3(CC3O)C12 | CC1C2OC3(CC3O)C12 | true | CC1C2CC3(CC3C)C12 | C1C2OC3(CC3)C12 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
111,118 | 2.95472 | 1.51252 | 1.25926 | 1.6505 | 78.54 | -0.2066 | 0.0779 | 0.2844 | 1,082.8822 | 0.171714 | -403.076153 | -403.068477 | -403.067533 | -403.108711 | 30.758 | CCN1C2CC1C1OC21 | CCN1C2CC1C1OC12 | false | CCC1C2CC1C1CC21 | C1C2NC1C1OC21 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
119,045 | 2.4718 | 1.046 | 0.83781 | 2.2931 | 83.1 | -0.2536 | 0.0764 | 0.33 | 1,504.2172 | 0.202384 | -425.405476 | -425.394429 | -425.393484 | -425.442189 | 39.226 | CCC1(COC)OC1C | CCC1(COC)OC1C | true | CCCC1(CC)CC1C | C1CO1 | 130.187 | 35.445 | 1.2003 | 2 | 0 |
2,483 | 4.93873 | 2.59354 | 2.43459 | 1.5221 | 63.45 | -0.2346 | 0.0977 | 0.3323 | 651.3752 | 0.150324 | -309.701458 | -309.695519 | -309.694575 | -309.730799 | 24.041 | CC1OC2CC1C2 | CC1OC2CC1C2 | true | CC1CC2CC1C2 | C1OC2CC1C2 | 98.145 | 27.059 | 1.1837 | 1 | 0 |
110,714 | 2.5867 | 1.435 | 1.1665 | 1.1727 | 83.38 | -0.2202 | 0.0191 | 0.2393 | 1,171.2279 | 0.182508 | -387.044916 | -387.036299 | -387.035355 | -387.078045 | 33.454 | COC1C2C=CC1C2C | COC1C2C=CC1C2C | true | CCC1C2CCC1C2C | C1=CC2CC1C2 | 124.183 | 36.081 | 1.4533 | 1 | 0 |
41,317 | 3.229 | 1.70417 | 1.33557 | 1.8853 | 79.13 | -0.2349 | 0.012 | 0.2468 | 991.2602 | 0.161404 | -385.869665 | -385.862667 | -385.861723 | -385.900963 | 28.592 | C1CC23CC=CC2OC13 | C1=CC2OC3CCC23C1 | false | C1CC2CC3CCC23C1 | C1=CC2OC3CCC23C1 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
50,738 | 2.50726 | 1.46139 | 0.99064 | 2.8245 | 68.67 | -0.249 | -0.0348 | 0.2143 | 1,156.3887 | 0.135535 | -458.991325 | -458.983038 | -458.982094 | -459.025001 | 30.078 | O=CC1COCCC1=O | O=CC1COCCC1=O | true | CCC1CCCCC1C | O=C1CCOCC1 | 128.127 | 29.997 | -0.2091 | 3 | 0 |
12,657 | 3.3053 | 1.98383 | 1.29568 | 2.998 | 58.02 | -0.2437 | -0.1002 | 0.1435 | 881.3078 | 0.106356 | -419.708062 | -419.700751 | -419.699806 | -419.739818 | 26.807 | OC1CCC(=O)C1=O | O=C1CCC(O)C1=O | false | CC1CCC(C)C1C | O=C1CCCC1=O | 114.1 | 25.2548 | -0.7207 | 3 | 1 |
72,995 | 2.43887 | 1.56287 | 1.25567 | 2.2046 | 77.03 | -0.2445 | -0.0276 | 0.2169 | 1,079.3178 | 0.157162 | -423.01027 | -423.001294 | -423.00035 | -423.043259 | 34.268 | CC12CCC1C2(O)C=O | CC12CCC1C2(O)C=O | true | CCC1(C)C2CCC21C | C1CC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
68,135 | 3.99799 | 1.20498 | 1.09392 | 3.4243 | 77.16 | -0.2596 | 0.022 | 0.2816 | 1,134.1273 | 0.148404 | -401.953041 | -401.945189 | -401.944244 | -401.985048 | 30.96 | CC12CC(C1)(CO2)C#N | CC12CC(C#N)(CO1)C2 | false | CCC12CCC(C)(C1)C2 | C1OC2CC1C2 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
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