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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
24,526 | 3.89586 | 1.70447 | 1.18571 | 5.1843 | 85.15 | -0.2009 | -0.0471 | 0.1538 | 967.5657 | 0.118075 | -379.742793 | -379.736787 | -379.735843 | -379.772918 | 24.982 | N1C=CC=C2N=CC=C12 | c1c[nH]c2ccnc-2c1 | false | C1CCC2CCCC2C1 | c1c[nH]c2ccnc-2c1 | 118.139 | 35.2097 | 1.5145 | 1 | 1 |
22,688 | 4.80141 | 0.61303 | 0.56993 | 1.0681 | 92.95 | -0.2157 | -0.0204 | 0.1952 | 1,945.1994 | 0.145206 | -401.873903 | -401.863886 | -401.862942 | -401.910952 | 35.15 | CC(=NO)C#CC1CC1 | CC(C#CC1CC1)=NO | false | CCC(C)CCC1CC1 | C1CC1 | 123.155 | 35.3955 | 1.2499 | 2 | 1 |
67,207 | 2.97029 | 1.5025 | 1.22585 | 4.5787 | 69.48 | -0.2426 | 0.0281 | 0.2707 | 1,003.5092 | 0.113716 | -416.739381 | -416.732193 | -416.731249 | -416.771013 | 28.084 | OC12C3NC1C(C#N)C23 | N#CC1C2NC3C1C23O | false | CCC1C2CC3C1C23C | C1C2NC3C1C23 | 122.127 | 28.2545 | -1.15892 | 3 | 2 |
80,670 | 2.65017 | 1.77824 | 1.30691 | 1.8307 | 70.88 | -0.2198 | -0.0358 | 0.1841 | 986.3666 | 0.149399 | -439.069862 | -439.062538 | -439.061594 | -439.101599 | 29.411 | OC1C2CN(C2)CC1=O | O=C1CN2CC(C2)C1O | false | CC1CC2CC(C2)C1C | O=C1CC2CN(C1)C2 | 127.143 | 30.9438 | -1.1382 | 3 | 1 |
85,431 | 2.34891 | 1.49163 | 1.16136 | 5.1023 | 74.78 | -0.2573 | 0.0541 | 0.3114 | 1,149.3445 | 0.170512 | -440.356854 | -440.347708 | -440.346763 | -440.390144 | 35.154 | CC1OC(=O)NC1(C)C | CC1OC(=O)NC1(C)C | true | CC1CC(C)C(C)(C)C1 | O=C1NCCO1 | 129.159 | 33.1577 | 0.8933 | 2 | 1 |
108,014 | 3.60265 | 1.57489 | 1.42764 | 2.7243 | 73.62 | -0.2329 | 0.0749 | 0.3078 | 952.16 | 0.149471 | -401.85397 | -401.847145 | -401.8462 | -401.885062 | 28.172 | OCC12CC3C4C(C14)N23 | OCC12CC3C4C(C41)N32 | false | CCC12CC3C4C(C31)C42 | C1C2C3C4C1N2C34 | 123.155 | 30.8288 | -0.5664 | 2 | 1 |
2,767 | 3.71781 | 2.55363 | 1.8752 | 3.6885 | 57.25 | -0.2429 | -0.0293 | 0.2136 | 715.9779 | 0.123705 | -345.638357 | -345.631107 | -345.630162 | -345.670291 | 25.082 | CC1COC1C=O | CC1COC1C=O | true | CCC1CCC1C | C1COC1 | 100.117 | 24.968 | 0.2202 | 2 | 0 |
116,297 | 2.15523 | 1.27722 | 0.89695 | 1.9205 | 82.25 | -0.2394 | 0.0769 | 0.3163 | 1,401.8168 | 0.205178 | -425.423346 | -425.413187 | -425.412243 | -425.459283 | 36.328 | CCC1COCC1OC | CCC1COCC1OC | true | CCC1CCCC1CC | C1CCOC1 | 130.187 | 35.397 | 1.0578 | 2 | 0 |
23,932 | 9.33527 | 0.69478 | 0.64665 | 3.6693 | 99.62 | -0.2179 | -0.0461 | 0.1718 | 1,611.5405 | 0.090127 | -378.457809 | -378.450092 | -378.449148 | -378.490516 | 28.496 | C#CC#CC1=NC=CN1 | C#CC#Cc1ncc[nH]1 | false | CCCCC1CCCC1 | c1c[nH]cn1 | 116.123 | 34.2987 | 0.3944 | 1 | 1 |
110,066 | 1.84357 | 1.44725 | 0.95596 | 4.4785 | 78.02 | -0.2567 | -0.004 | 0.2526 | 1,300.9094 | 0.168212 | -440.284682 | -440.274401 | -440.273457 | -440.319999 | 36.842 | CC1(C)C(CO)N1C=O | CC1(C)C(CO)N1C=O | true | CCC1C(CC)C1(C)C | C1CN1 | 129.159 | 32.8558 | -0.4021 | 2 | 1 |
55,342 | 2.05373 | 1.74055 | 1.18088 | 3.6251 | 68.99 | -0.2393 | -0.0416 | 0.1976 | 1,084.2969 | 0.132603 | -458.96025 | -458.950887 | -458.949943 | -458.995556 | 32.005 | CC(=O)C1OCC1C=O | CC(=O)C1OCC1C=O | true | CCC1CCC1C(C)C | C1COC1 | 128.127 | 29.975 | -0.2107 | 3 | 0 |
1,757 | 5.3212 | 1.46681 | 1.34413 | 1.9397 | 60.18 | -0.2369 | 0.0655 | 0.3023 | 931.4726 | 0.146208 | -346.828689 | -346.820226 | -346.819282 | -346.861748 | 30.05 | OCCC1(O)CC1 | OCCC1(O)CC1 | true | CCCC1(C)CC1 | C1CC1 | 102.133 | 25.8866 | -0.1063 | 2 | 2 |
81,779 | 2.09448 | 1.66593 | 1.28322 | 1.7424 | 85.09 | -0.2415 | 0.0814 | 0.3228 | 1,154.2125 | 0.202895 | -388.275303 | -388.265283 | -388.264339 | -388.309032 | 38.786 | CC1C2OC2(C)C1(C)C | CC1C2OC2(C)C1(C)C | true | CC1C2CC2(C)C1(C)C | C1CC2OC12 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
111,210 | 2.72901 | 1.08056 | 0.90736 | 0.9444 | 87.08 | -0.248 | 0.0954 | 0.3435 | 1,426.5977 | 0.205578 | -388.231954 | -388.22257 | -388.221626 | -388.26656 | 35.376 | CCC1C2CC1C2OC | CCC1C2CC1C2OC | true | CCC1C2CC1C2CC | C1C2CC1C2 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
105,723 | 2.36059 | 1.48318 | 1.18989 | 5.2579 | 73.47 | -0.2361 | -0.0012 | 0.2349 | 1,091.9443 | 0.138303 | -414.202072 | -414.193475 | -414.192531 | -414.235476 | 31.7 | NCC1(CNC=N1)C#N | N#CC1(CN)CNC=N1 | false | CCC1(CC)CCCC1 | C1=NCCN1 | 124.147 | 33.8931 | -1.16102 | 4 | 2 |
56,322 | 4.80473 | 0.65877 | 0.60677 | 0.8633 | 74.46 | -0.2451 | 0.0247 | 0.2697 | 1,807.4326 | 0.158072 | -456.407898 | -456.397157 | -456.396213 | -456.446439 | 35.901 | CC(=O)NCCNC=O | CC(=O)NCCNC=O | true | CCCCCCC(C)C | 130.147 | 32.7504 | -1.1315 | 2 | 2 | |
21,862 | 3.59814 | 2.38411 | 1.43397 | 3.4973 | 56.5 | -0.2602 | -0.0777 | 0.1825 | 767.4281 | 0.073088 | -434.54994 | -434.543961 | -434.543016 | -434.580083 | 22.48 | OC1=CC=NOC1=O | O=c1onccc1O | false | CC1CCCCC1C | O=c1cccno1 | 113.072 | 24.4378 | -0.2596 | 4 | 1 |
76,575 | 2.74613 | 1.21462 | 1.17474 | 0.8897 | 78.85 | -0.2247 | 0.0709 | 0.2956 | 1,205.5428 | 0.18239 | -424.215847 | -424.206658 | -424.205714 | -424.249842 | 34.681 | CC1C(O)C11CCCO1 | CC1C(O)C12CCCO2 | false | CC1C(C)C12CCCC2 | C1COC2(C1)CC2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
105,057 | 2.54455 | 1.37852 | 1.03834 | 0.1389 | 77.81 | -0.2586 | 0.0791 | 0.3377 | 1,232.8417 | 0.180238 | -424.188964 | -424.179403 | -424.178459 | -424.223503 | 36.122 | CCC1(CO1)C1(C)CO1 | CCC1(C2(C)CO2)CO1 | false | CCC1(C2(C)CC2)CC1 | C1OC1C1CO1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
80,050 | 2.77313 | 1.71246 | 1.4339 | 2.4632 | 73.24 | -0.2299 | -0.0038 | 0.2261 | 955.1834 | 0.13618 | -421.789357 | -421.781889 | -421.780945 | -421.821009 | 29.779 | OC1C2C=CC3(CO3)C12 | OC1C2C=CC3(CO3)C12 | true | CC1C2CCC3(CC3)C12 | C1=CC2(CO2)C2CC12 | 124.139 | 30.8098 | -0.0679 | 2 | 1 |
52,260 | 5.4857 | 0.65527 | 0.60923 | 2.7731 | 85.01 | -0.2426 | -0.0189 | 0.2237 | 1,798.3108 | 0.182096 | -387.115493 | -387.106217 | -387.105273 | -387.151068 | 33.516 | O=CCCC1CC=CC1 | O=CCCC1CC=CC1 | true | CCCCC1CCCC1 | C1=CCCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
13,520 | 3.26795 | 1.64852 | 1.43828 | 4.4321 | 64.35 | -0.244 | 0.0172 | 0.2612 | 933.4401 | 0.141588 | -401.017118 | -401.008449 | -401.007505 | -401.051102 | 30.508 | CC1OCC1C(N)=O | CC1OCC1C(N)=O | true | CC(C)C1CCC1C | C1COC1 | 115.132 | 28.0984 | -0.4934 | 2 | 1 |
83,390 | 2.81116 | 1.69221 | 1.53681 | 1.7994 | 74.37 | -0.2443 | 0.0766 | 0.3209 | 955.1132 | 0.161659 | -422.957673 | -422.950765 | -422.94982 | -422.988442 | 29.419 | OC1C2OCC11CCC21 | OC1C2OCC13CCC23 | false | CC1C2CCC13CCC23 | C1CC23COC(C2)C13 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
109,170 | 2.84342 | 1.16796 | 0.90749 | 1.8391 | 73.21 | -0.2446 | 0.0143 | 0.259 | 1,287.5985 | 0.159063 | -460.162514 | -460.153211 | -460.152267 | -460.197041 | 34.401 | OCC1=CCC(O)C1O | OCC1=CCC(O)C1O | true | CCC1CCC(C)C1C | C1=CCCC1 | 130.143 | 31.7994 | -0.9694 | 3 | 3 |
114,221 | 3.20743 | 1.15393 | 0.95619 | 1.2404 | 86.79 | -0.2091 | 0.0169 | 0.2261 | 1,321.2849 | 0.181697 | -387.08756 | -387.078667 | -387.077722 | -387.121473 | 34.23 | CCC1OC2(CC2)C=C1 | CCC1C=CC2(CC2)O1 | false | CCC1CCC2(CC2)C1 | C1=CC2(CC2)OC1 | 124.183 | 36.269 | 1.884 | 1 | 0 |
98,926 | 4.0782 | 0.83928 | 0.7685 | 2.6445 | 69.73 | -0.2984 | -0.0759 | 0.2225 | 1,478.9446 | 0.109814 | -453.985211 | -453.975623 | -453.974678 | -454.021595 | 32.156 | CCC(=O)OC(=N)C#N | CCC(=O)OC(=N)C#N | true | CCC(C)CC(C)CC | 126.115 | 29.7227 | 0.44045 | 4 | 1 | |
43,007 | 2.53067 | 1.97618 | 1.28246 | 3.763 | 75.29 | -0.2389 | 0.0017 | 0.2406 | 988.8982 | 0.150097 | -401.943627 | -401.936515 | -401.93557 | -401.975083 | 28.633 | O=C1C2CC2CC2CN12 | O=C1C2CC2CC2CN12 | true | CC1C2CC2CC2CC21 | O=C1C2CC2CC2CN12 | 123.155 | 31.715 | 0.237 | 1 | 0 |
95,663 | 2.89991 | 1.22115 | 0.92258 | 3.7197 | 83.51 | -0.2133 | -0.0516 | 0.1616 | 1,291.1421 | 0.172336 | -403.167086 | -403.158341 | -403.157397 | -403.20099 | 33.212 | CC1CNCC(=O)C=C1 | CC1C=CC(=O)CNC1 | false | CC1CCCC(C)CC1 | O=C1C=CCCNC1 | 125.171 | 36.1807 | 0.351 | 2 | 1 |
48,970 | 3.94636 | 1.39349 | 1.23511 | 3.549 | 70.43 | -0.225 | -0.0324 | 0.1926 | 1,003.5328 | 0.125128 | -437.835195 | -437.828143 | -437.827199 | -437.866793 | 27.266 | O=CC12NC3COC1C23 | O=CC12NC3COC1C32 | false | CCC12CC3CCC1C32 | C1OC2C3NC1C32 | 125.127 | 28.9487 | -1.0755 | 3 | 1 |
6,067 | 5.1081 | 0.98898 | 0.84142 | 2.1122 | 66.77 | -0.2415 | -0.0285 | 0.2131 | 1,340.4757 | 0.138702 | -401.061937 | -401.051947 | -401.051003 | -401.101291 | 32.51 | CC(=O)CNC(C)=O | CC(=O)CNC(C)=O | true | CC(C)CCC(C)C | 115.132 | 29.3647 | -0.2885 | 2 | 1 | |
9,502 | 2.8542 | 1.67364 | 1.52261 | 2.6441 | 68.41 | -0.2427 | -0.0196 | 0.2231 | 938.9454 | 0.151438 | -384.940037 | -384.931179 | -384.930234 | -384.973485 | 31.934 | CC1(CCC1O)C=O | CC1(C=O)CCC1O | false | CCC1(C)CCC1C | C1CCC1 | 114.144 | 29.4118 | 0.3463 | 2 | 1 |
110,902 | 2.38293 | 1.47316 | 1.11204 | 1.5771 | 84.59 | -0.2418 | 0.0832 | 0.325 | 1,220.6573 | 0.206924 | -388.278485 | -388.269726 | -388.268782 | -388.311653 | 34.561 | CCC1C2CC(O2)C1C | CCC1C2CC(O2)C1C | true | CCC1C2CC(C2)C1C | C1CC2CC1O2 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
41,215 | 2.77122 | 1.91532 | 1.65478 | 2.2594 | 84.89 | -0.1814 | -0.055 | 0.1264 | 908.3034 | 0.161157 | -385.796038 | -385.789236 | -385.788292 | -385.826517 | 29.435 | C1CC23CC4(OCC24)C13 | C1CC23CC4(OCC24)C13 | true | C1CC23CC4(CCC24)C13 | C1CC23CC4(OCC24)C13 | 122.167 | 31.947 | 1.1853 | 1 | 0 |
122,902 | 4.97758 | 0.55845 | 0.51924 | 1.0206 | 90.02 | -0.2557 | 0.0573 | 0.313 | 2,181.1946 | 0.202187 | -388.259402 | -388.247929 | -388.246985 | -388.297074 | 40.403 | CCCOCC(C)C#C | C#CC(C)COCCC | false | CCCCCC(C)CC | 126.199 | 39.107 | 1.6823 | 1 | 0 | |
108,755 | 2.42787 | 1.30401 | 0.89285 | 5.1813 | 78.56 | -0.2371 | -0.021 | 0.2161 | 1,288.3697 | 0.147101 | -439.10985 | -439.100821 | -439.099877 | -439.143862 | 32.976 | CC1OC(=N)C=C1CO | CC1OC(=N)C=C1CO | true | CCC1CC(C)CC1C | N=C1C=CCO1 | 127.143 | 33.4425 | 0.30107 | 3 | 2 |
112,722 | 2.31513 | 1.117 | 0.94786 | 1.2898 | 88.92 | -0.2591 | 0.076 | 0.335 | 1,418.8777 | 0.22691 | -389.487558 | -389.476717 | -389.475772 | -389.522759 | 41.091 | CC1CC(CO)C1(C)C | CC1CC(CO)C1(C)C | true | CCC1CC(C)C1(C)C | C1CCC1 | 128.215 | 38.1378 | 1.6609 | 1 | 1 |
63,765 | 3.06749 | 1.39318 | 1.16046 | 4.823 | 76.36 | -0.2565 | 0.0261 | 0.2826 | 1,098.5633 | 0.146117 | -401.928321 | -401.919695 | -401.918751 | -401.961192 | 32.862 | CC1(C)OC2C(C#N)C12 | CC1(C)OC2C(C#N)C21 | false | CCC1C2CC(C)(C)C12 | C1OC2CC12 | 123.155 | 31.545 | 0.93338 | 2 | 0 |
34,616 | 3.14149 | 1.51053 | 1.11833 | 5.3357 | 75.57 | -0.246 | -0.0522 | 0.1938 | 1,057.4158 | 0.127026 | -396.928726 | -396.921422 | -396.920478 | -396.960886 | 27.336 | N#CC1=NCC2CCN12 | N#CC1=NCC2CCN12 | true | CCC1CCC2CCC12 | C1=NCC2CCN12 | 121.143 | 33.026 | -0.00362 | 3 | 0 |
90,179 | 3.44865 | 1.30804 | 1.22555 | 1.8515 | 77.97 | -0.2134 | 0.0653 | 0.2787 | 1,098.9354 | 0.173053 | -403.101696 | -403.09397 | -403.093026 | -403.133492 | 31.604 | OC1CC23CCC2(C1)N3 | OC1CC23CCC2(C1)N3 | true | CC1CC23CCC2(C1)C3 | C1CC23CCC2(C1)N3 | 125.171 | 33.0725 | 0.0157 | 2 | 2 |
106,008 | 3.33707 | 1.68918 | 1.46294 | 2.2622 | 73.96 | -0.2115 | 0.0763 | 0.2878 | 945.0549 | 0.148376 | -401.844902 | -401.837806 | -401.836862 | -401.876374 | 28.426 | COC12C3C4C1CC2N34 | COC12C3CC1N1C3C12 | false | CCC12C3CC1C1C3C12 | C1C2C3C1N1C2C31 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
1,645 | 5.14214 | 1.83219 | 1.37519 | 1.8503 | 59.4 | -0.2473 | -0.0499 | 0.1974 | 865.4784 | 0.124026 | -341.869909 | -341.861822 | -341.860877 | -341.902543 | 28.553 | CCC(=O)C(N)=N | CCC(=O)C(=N)N | false | CCC(C)C(C)C | 100.121 | 27.2121 | -0.09853 | 2 | 2 | |
84,851 | 2.49615 | 1.80645 | 1.35365 | 2.4917 | 75.67 | -0.2464 | 0.0142 | 0.2606 | 1,002.3652 | 0.161696 | -423.018273 | -423.010836 | -423.009892 | -423.049912 | 30.129 | OC1C=CCC2CC1O2 | OC1C=CCC2CC1O2 | true | CC1CCCC2CC1C2 | C1=CCC2CC(C1)O2 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
68,332 | 3.27164 | 1.20645 | 1.07837 | 4.8731 | 70.27 | -0.257 | 0.0137 | 0.2707 | 1,154.603 | 0.133849 | -458.916695 | -458.908345 | -458.907401 | -458.949986 | 30.849 | CC12CC(O1)C2OC=O | CC12CC(O1)C2OC=O | true | CCCC1C2CC1(C)C2 | C1C2CC1O2 | 128.127 | 28.832 | 0.0892 | 3 | 0 |
4,895 | 4.88603 | 1.40633 | 1.15634 | 2.3042 | 61.89 | -0.1979 | 0.0181 | 0.216 | 988.6318 | 0.107651 | -415.874081 | -415.866422 | -415.865478 | -415.90643 | 27.598 | OCC1=CNC(=N)O1 | N=c1[nH]cc(CO)o1 | false | CCC1CCC(C)C1 | N=c1[nH]cco1 | 114.104 | 24.8362 | -0.42053 | 3 | 3 |
122,467 | 3.94337 | 0.70436 | 0.63188 | 2.3139 | 79.77 | -0.2556 | 0.0175 | 0.2731 | 1,785.7906 | 0.155521 | -422.957619 | -422.947517 | -422.946573 | -422.993895 | 35.498 | CCOCC1OC1C#C | C#CC1OC1COCC | false | CCCCC1CC1CC | C1CO1 | 126.155 | 33.987 | 0.4235 | 2 | 0 |
58,994 | 3.47895 | 1.17019 | 1.03885 | 0.5018 | 76.25 | -0.2304 | 0.0027 | 0.2331 | 1,207.8409 | 0.15896 | -422.974565 | -422.966271 | -422.965327 | -423.007708 | 32.139 | CC(O)C1=CC2CC1O2 | CC(O)C1=CC2CC1O2 | true | CC(C)C1CC2CC1C2 | C1=CC2CC1O2 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
61,886 | 2.0391 | 1.15668 | 0.81693 | 5.2267 | 77.84 | -0.249 | 0.0214 | 0.2704 | 1,445.3154 | 0.168927 | -440.277113 | -440.267374 | -440.26643 | -440.312627 | 34.681 | CC(CN1CC1)OC=O | CC(CN1CC1)OC=O | true | CCCC(C)CC1CC1 | C1CN1 | 129.159 | 33.051 | -0.1365 | 3 | 0 |
68,846 | 2.33876 | 1.82261 | 1.39023 | 1.3976 | 85.1 | -0.2137 | 0.0848 | 0.2985 | 1,056.8691 | 0.194844 | -367.194501 | -367.18604 | -367.185096 | -367.226695 | 34.359 | CC12CC1(C)N1CC1C2 | CC12CC3CN3C1(C)C2 | false | CC12CC3CC3C1(C)C2 | C1C2CC2N2CC12 | 123.199 | 36.24 | 1.243 | 1 | 0 |
52,256 | 4.47831 | 0.82094 | 0.79041 | 5.2577 | 73.09 | -0.2423 | 0.0138 | 0.256 | 1,451.5699 | 0.14772 | -439.054495 | -439.046062 | -439.045118 | -439.088998 | 30.517 | O=COCC1CC2NC12 | O=COCC1CC2NC12 | true | CCCCC1CC2CC12 | C1CC2NC12 | 127.143 | 30.8347 | -0.4803 | 3 | 1 |
29,419 | 4.55172 | 0.83973 | 0.76899 | 3.7181 | 74.45 | -0.1992 | -0.0246 | 0.1746 | 1,449.3881 | 0.123597 | -437.915652 | -437.906918 | -437.905973 | -437.950549 | 31.286 | NC1=COC(CC=O)=C1 | Nc1coc(CC=O)c1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 125.127 | 32.8884 | 0.6032 | 3 | 1 |
92,372 | 2.10907 | 1.96185 | 1.52219 | 1.7746 | 76.5 | -0.2435 | 0.0783 | 0.3218 | 1,013.2641 | 0.183605 | -424.253622 | -424.24543 | -424.244486 | -424.285825 | 32.816 | CC1OC2CCC1(C)O2 | CC1OC2CCC1(C)O2 | true | CC1CC2CCC1(C)C2 | C1CC2OCC1O2 | 128.171 | 33.059 | 1.3003 | 2 | 0 |
50,007 | 3.62932 | 1.02494 | 0.95013 | 3.3231 | 82.3 | -0.2427 | -0.0173 | 0.2254 | 1,285.8082 | 0.159342 | -385.901399 | -385.893217 | -385.892273 | -385.934605 | 31.266 | O=CC1CC11CC=CC1 | O=CC1CC12CC=CC2 | false | CCC1CC12CCCC2 | C1=CCC2(C1)CC2 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
41,050 | 3.1659 | 2.13033 | 1.88408 | 1.8338 | 76.9 | -0.2121 | 0.0679 | 0.28 | 822.2392 | 0.150075 | -364.681193 | -364.675129 | -364.674185 | -364.711112 | 26.446 | C1CC23C4CC12C1C4N31 | C1CC23C4CC12C1C4N13 | false | C1CC23C4CC12C1C4C13 | C1CC23C4CC12C1C4N13 | 119.167 | 31.92 | 0.6053 | 1 | 0 |
56,508 | 2.60786 | 1.24771 | 1.04688 | 4.7727 | 77.94 | -0.2823 | 0.0148 | 0.297 | 1,198.7711 | 0.143571 | -401.930914 | -401.920519 | -401.919575 | -401.965746 | 38.011 | CC(C#N)C(C)(O)C#C | C#CC(C)(O)C(C)C#N | false | CCC(C)C(C)(C)CC | 123.155 | 34.2338 | 0.53028 | 2 | 1 | |
58,402 | 2.11754 | 1.18501 | 0.79437 | 3.0875 | 72.51 | -0.2782 | -0.007 | 0.2711 | 1,389.4849 | 0.131495 | -458.94409 | -458.933877 | -458.932933 | -458.980267 | 35.692 | CC(O)C(OC=O)C#C | C#CC(OC=O)C(C)O | false | CCCC(CC)C(C)C | 128.127 | 31.4508 | -0.458 | 3 | 1 | |
34,043 | 3.07729 | 1.37925 | 1.18065 | 4.17 | 73.09 | -0.2376 | 0.0235 | 0.2611 | 1,070.0839 | 0.137815 | -417.989547 | -417.981798 | -417.980854 | -418.021875 | 29.801 | N#CC12CC1OCCN2 | N#CC12CC1OCCN2 | true | CCC12CCCCC1C2 | C1COC2CC2N1 | 124.143 | 30.7037 | -0.35912 | 3 | 1 |
96,568 | 2.50864 | 1.51826 | 1.10054 | 1.4537 | 76.63 | -0.2557 | 0.0021 | 0.2578 | 1,155.0624 | 0.172232 | -440.284396 | -440.275996 | -440.275051 | -440.317082 | 32.4 | CC1CCOCOC=N1 | CC1CCOCOC=N1 | true | CC1CCCCCCC1 | C1=NCCCOCO1 | 129.159 | 34.475 | 0.7976 | 3 | 0 |
127,264 | 5.89528 | 0.95656 | 0.87935 | 4.628 | 77.34 | -0.2266 | -0.0042 | 0.2224 | 1,325.8987 | 0.138116 | -414.162411 | -414.154276 | -414.153332 | -414.196006 | 29.194 | CN1C=C(N=N1)C1CN1 | Cn1cc(C2CN2)nn1 | false | CC1CCC(C2CC2)C1 | c1[nH]nnc1C1CN1 | 124.147 | 31.7467 | -0.5406 | 4 | 1 |
43,136 | 2.54709 | 2.00659 | 1.65494 | 3.9107 | 68 | -0.2276 | -0.0137 | 0.2139 | 872.5457 | 0.126024 | -437.797886 | -437.791211 | -437.790267 | -437.828706 | 26.869 | O=C1C2CNC11COC21 | O=C1C2CNC13COC23 | false | CC1C2CCC13CCC23 | O=C1C2CNC13COC23 | 125.127 | 28.9707 | -1.0739 | 3 | 1 |
31,503 | 1.85668 | 1.19007 | 0.73104 | 6.0164 | 83.32 | -0.2295 | -0.078 | 0.1515 | 1,555.6453 | 0.142688 | -439.135309 | -439.123651 | -439.122707 | -439.175135 | 38.325 | CC1=C([O-])OC(C[NH3+])=C1 | Cc1cc(C[NH3+])oc1[O-] | false | CCC1CC(C)C(C)C1 | c1ccoc1 | 127.143 | 29.4831 | -0.59648 | 2 | 1 |
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 |
47,824 | 2.24125 | 2.02142 | 1.22964 | 4.4283 | 72.15 | -0.2544 | 0.0153 | 0.2697 | 1,022.5549 | 0.149689 | -439.099321 | -439.09174 | -439.090796 | -439.131544 | 29.231 | O=C1OCCCC2CN12 | O=C1OCCCC2CN12 | true | CC1CCCCC2CC12 | O=C1OCCCC2CN12 | 127.143 | 31.076 | 0.601 | 2 | 0 |
109,329 | 1.78578 | 1.55676 | 0.98115 | 2.6156 | 85.76 | -0.2309 | -0.0253 | 0.2056 | 1,298.0088 | 0.181891 | -387.12364 | -387.114038 | -387.113094 | -387.159352 | 34.488 | CCC1=CCCC1C=O | CCC1=CCCC1C=O | true | CCC1CCCC1CC | C1=CCCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
88,049 | 2.39743 | 1.36504 | 1.10323 | 3.1235 | 74.63 | -0.2506 | 0.0188 | 0.2694 | 1,149.3969 | 0.133481 | -421.739355 | -421.730512 | -421.729568 | -421.773099 | 32.917 | OC1CC11COC1C#C | C#CC1OCC12CC2O | false | CCC1CCC12CC2C | C1CC12COC2 | 124.139 | 31.6298 | -0.2306 | 2 | 1 |
12,715 | 3.02492 | 2.30757 | 1.72813 | 5.0056 | 60.59 | -0.239 | 0.0072 | 0.2462 | 793.4702 | 0.119106 | -399.793877 | -399.786813 | -399.785869 | -399.825 | 26.428 | CC12NCC1OC2=O | CC12NCC1OC2=O | true | CC1CC2CCC12C | O=C1OC2CNC12 | 113.116 | 26.2877 | -0.7263 | 3 | 1 |
10,989 | 2.73888 | 2.37186 | 1.70219 | 1.5394 | 74.45 | -0.23 | 0.0889 | 0.3189 | 873.271 | 0.177654 | -348.994057 | -348.986457 | -348.985513 | -349.025246 | 30.413 | CC1C2CC1(C)OC2 | CC1C2COC1(C)C2 | false | CC1C2CCC1(C)C2 | C1OC2CC1C2 | 112.172 | 31.628 | 1.4313 | 1 | 0 |
3,428 | 5.06186 | 2.96878 | 2.11094 | 4.0786 | 49.96 | -0.2449 | 0.0066 | 0.2514 | 592.5765 | 0.091935 | -360.527434 | -360.521917 | -360.520973 | -360.556704 | 20.606 | O=C1NCC2OC12 | O=C1NCC2OC12 | true | CC1CCC2CC12 | O=C1NCC2OC12 | 99.089 | 21.6707 | -1.1164 | 2 | 1 |
51,979 | 4.57244 | 0.65471 | 0.59895 | 2.3491 | 72.98 | -0.2576 | -0.0373 | 0.2203 | 1,763.6957 | 0.134568 | -455.184045 | -455.17436 | -455.173416 | -455.220677 | 32.715 | N=C(CCC=O)NC=O | N=C(CCC=O)NC=O | true | CCCCC(C)CCC | 128.131 | 32.2244 | -0.31123 | 3 | 2 | |
59,453 | 2.65585 | 1.07262 | 0.96842 | 3.3444 | 73 | -0.2503 | -0.0276 | 0.2227 | 1,333.5431 | 0.15505 | -460.157298 | -460.14698 | -460.146036 | -460.193444 | 36.358 | CC(O)C1OC1C(C)=O | CC(=O)C1OC1C(C)O | false | CC(C)C1CC1C(C)C | C1CO1 | 130.143 | 31.0228 | -0.2764 | 3 | 1 |
29,033 | 2.66387 | 1.7058 | 1.10415 | 1.0451 | 85.19 | -0.2379 | -0.0795 | 0.1584 | 1,068.2085 | 0.125663 | -396.941192 | -396.933353 | -396.932409 | -396.973651 | 29.241 | CC1=CN=CN=CC1=N | Cc1cncncc1=N | false | CC1CCCCCC1C | N=c1ccncnc1 | 121.143 | 32.6237 | 0.26449 | 3 | 1 |
9,645 | 4.28406 | 1.19906 | 1.07219 | 1.7745 | 75.56 | -0.2571 | 0.0291 | 0.2862 | 1,167.0486 | 0.15023 | -347.759745 | -347.750461 | -347.749516 | -347.793607 | 33.624 | CCC1OC1(C)C#C | C#CC1(C)OC1CC | false | CCC1CC1(C)CC | C1CO1 | 110.156 | 32.402 | 1.1871 | 1 | 0 |
8,951 | 3.83256 | 1.06166 | 0.88244 | 0.2161 | 74.73 | -0.2571 | 0.073 | 0.3301 | 1,357.6007 | 0.197659 | -387.341586 | -387.331016 | -387.330072 | -387.376954 | 37.99 | CCC(O)C(C)CO | CCC(O)C(C)CO | true | CCC(C)C(C)CC | 118.176 | 32.5476 | 0.3857 | 2 | 2 | |
75,441 | 3.056 | 1.16587 | 0.87408 | 4.8742 | 79.42 | -0.2541 | 0.0047 | 0.2588 | 1,303.1401 | 0.147855 | -401.971285 | -401.962743 | -401.961799 | -402.004512 | 31.797 | CC1=CCOC(C1)C#N | CC1=CCOC(C#N)C1 | false | CCC1CCCC(C)C1 | C1=CCOCC1 | 123.155 | 33.727 | 1.24518 | 2 | 0 |
73,966 | 3.48052 | 1.82053 | 1.53845 | 1.2597 | 82.6 | -0.1994 | -0.0423 | 0.157 | 910.1373 | 0.147906 | -364.676748 | -364.669793 | -364.668849 | -364.707758 | 28.52 | CC1=C2C3C4C2C(C1)N34 | CC1=C2C3C(C1)N1C2C31 | false | CC1CC2C3C1C1C2C31 | C1=C2C3C(C1)N1C2C31 | 119.167 | 34.01 | 0.7714 | 1 | 0 |
70,785 | 3.94236 | 1.34119 | 1.13629 | 2.854 | 70.94 | -0.257 | 0.0103 | 0.2673 | 1,031.1074 | 0.113179 | -416.725056 | -416.717819 | -416.716875 | -416.756578 | 28.395 | OC12CC3(C#N)C1NC23 | N#CC12CC3(O)C1NC32 | false | CCC12CC3(C)C1CC32 | C1C2C3NC2C13 | 122.127 | 28.3245 | -1.01482 | 3 | 2 |
96,907 | 3.24576 | 1.17232 | 0.94974 | 3.0804 | 75.55 | -0.2586 | -0.0442 | 0.2143 | 1,234.9306 | 0.122204 | -437.857253 | -437.848723 | -437.847778 | -437.891012 | 30.506 | CN=C1OC2(CC12)C=O | CN=C1OC2(C=O)CC12 | false | CCC1CC2(CC)CC12 | N=C1OC2CC12 | 125.127 | 31.346 | 0.0025 | 3 | 0 |
35,757 | 3.17055 | 1.50553 | 1.3538 | 1.4898 | 73.03 | -0.2406 | 0.0364 | 0.277 | 993.3437 | 0.136508 | -421.762741 | -421.755335 | -421.754391 | -421.794536 | 29.281 | C#CC1OCC2CC1O2 | C#CC1OCC2CC1O2 | true | CCC1CCC2CC1C2 | C1OCC2CC1O2 | 124.139 | 31.851 | 0.1759 | 2 | 0 |
60,932 | 2.75053 | 1.14665 | 0.93809 | 3.8282 | 65.29 | -0.2448 | -0.0294 | 0.2154 | 1,241.5953 | 0.133216 | -496.069766 | -496.06044 | -496.059496 | -496.104282 | 34.043 | OC(C=O)C1C(O)C1O | O=CC(O)C1C(O)C1O | false | CCC(C)C1C(C)C1C | C1CC1 | 132.115 | 27.5744 | -2.1022 | 4 | 3 |
50,392 | 5.98348 | 0.8712 | 0.76773 | 0.5599 | 76.08 | -0.2584 | -0.0615 | 0.1968 | 1,370.7185 | 0.113612 | -416.856352 | -416.848241 | -416.847297 | -416.890106 | 28.497 | O=CN1CC=C(C1)C#N | N#CC1=CCN(C=O)C1 | false | CCC1CCC(CC)C1 | C1=CCNC1 | 122.127 | 31.333 | -0.09162 | 2 | 0 |
7,409 | 3.0262 | 1.47451 | 1.34253 | 2.3927 | 65.51 | -0.2422 | -0.0313 | 0.2109 | 1,010.4671 | 0.140179 | -401.063255 | -401.054011 | -401.053067 | -401.097708 | 32.627 | CC(C(C)=O)C(N)=O | CC(=O)C(C)C(N)=O | false | CC(C)C(C)C(C)C | 115.132 | 29.0394 | -0.3032 | 2 | 1 | |
9,900 | 4.50744 | 0.89116 | 0.84539 | 0.0593 | 86.03 | -0.225 | 0.0588 | 0.2838 | 1,481.0851 | 0.175397 | -311.842519 | -311.832968 | -311.832024 | -311.877936 | 34.357 | CCC#CC1(C)CC1 | CCC#CC1(C)CC1 | true | CCCCC1(C)CC1 | C1CC1 | 108.184 | 35.408 | 2.1999 | 0 | 0 |
67,255 | 3.13874 | 1.57737 | 1.31387 | 2.1576 | 68.34 | -0.2227 | 0.0684 | 0.291 | 974.423 | 0.124466 | -437.772518 | -437.765446 | -437.764501 | -437.803759 | 28.529 | OC12C3NC1C1(CO1)C23 | OC12C3NC1C1(CO1)C32 | false | CC12C3CC1C1(CC1)C32 | C1OC12C1NC3C1C32 | 125.127 | 27.8345 | -1.5297 | 3 | 2 |
65,726 | 3.94015 | 0.98655 | 0.92723 | 2.1707 | 78.81 | -0.2417 | -0.0257 | 0.216 | 1,310.7841 | 0.169421 | -403.108455 | -403.09948 | -403.098536 | -403.142489 | 33.564 | CC1(CC=O)CN2CC12 | CC1(CC=O)CN2CC21 | false | CCCC1(C)CC2CC21 | C1CN2CC12 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
22,318 | 3.70219 | 0.78107 | 0.74877 | 1.1261 | 83.75 | -0.2282 | 0.0156 | 0.2439 | 1,617.9985 | 0.17979 | -420.339951 | -420.329467 | -420.328523 | -420.376598 | 37.532 | CC1CN1CC(C)=NO | CC(CN1CC1C)=NO | false | CCC(C)CC1CC1C | C1CN1 | 128.175 | 35.9305 | 0.5406 | 3 | 1 |
87,196 | 3.37904 | 0.97579 | 0.85872 | 2.3806 | 80.01 | -0.2244 | 0.0319 | 0.2563 | 1,416.7197 | 0.180428 | -420.416616 | -420.406034 | -420.40509 | -420.453019 | 38.192 | CN1CC1(C)CC(N)=O | CN1CC1(C)CC(N)=O | true | CC(C)CC1(C)CC1C | C1CN1 | 128.175 | 34.8464 | -0.4341 | 2 | 1 |
106,287 | 3.71379 | 1.15453 | 1.07786 | 1.35 | 83.62 | -0.2192 | 0.0203 | 0.2395 | 1,220.5424 | 0.182064 | -387.057178 | -387.048426 | -387.047482 | -387.09018 | 34.664 | CC12CC(CO)(C1)C=C2 | CC12C=CC(CO)(C1)C2 | false | CCC12CCC(C)(C1)C2 | C1=CC2CC1C2 | 124.183 | 35.9998 | 1.335 | 1 | 1 |
82,575 | 3.31649 | 1.32529 | 1.1585 | 1.4129 | 78.4 | -0.2364 | 0.0695 | 0.3059 | 1,121.7224 | 0.171075 | -403.069388 | -403.061183 | -403.060239 | -403.10236 | 31.426 | CN1C2CC3(COC3)C12 | CN1C2CC3(COC3)C21 | false | CC1C2CC3(CCC3)C12 | C1OCC12CC1NC12 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
102,384 | 1.69085 | 1.50437 | 1.05453 | 2.119 | 74.83 | -0.2789 | 0.0204 | 0.2993 | 1,248.5821 | 0.168901 | -440.292453 | -440.281677 | -440.280733 | -440.328942 | 38.232 | CCC(CO)(CO)C#N | CCC(C#N)(CO)CO | false | CCC(CC)(CC)CC | 129.159 | 32.5086 | -0.10902 | 3 | 2 | |
95,074 | 2.22038 | 1.90335 | 1.34911 | 1.3644 | 77.24 | -0.2376 | 0.0676 | 0.3052 | 1,036.0604 | 0.183461 | -424.214263 | -424.205973 | -424.205029 | -424.246423 | 33.555 | CC12CC(C1)OCC2O | CC12CC(C1)OCC2O | true | CC1CCC2CC1(C)C2 | C1CC2CC(C2)O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
100,881 | 2.23403 | 1.08861 | 0.77861 | 3.3338 | 83.65 | -0.2839 | 0.0192 | 0.3031 | 1,528.2655 | 0.191447 | -404.360725 | -404.34958 | -404.348636 | -404.397491 | 39.118 | CCC(C)C(OC)C#N | CCC(C)C(C#N)OC | false | CCC(C)C(CC)CC | 127.187 | 35.865 | 1.57108 | 2 | 0 | |
68,871 | 2.40406 | 1.86665 | 1.58336 | 2.3772 | 73.79 | -0.2292 | 0.0591 | 0.2883 | 951.9225 | 0.159262 | -422.97505 | -422.967241 | -422.966297 | -423.006712 | 31.715 | CC12CC1(O)C1CC2O1 | CC12CC1(O)C1CC2O1 | true | CC12CC1(C)C1CC2C1 | C1C2OC1C1CC21 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
58,305 | 3.43765 | 0.81255 | 0.69342 | 0.1233 | 82.24 | -0.2444 | 0.0659 | 0.3103 | 1,684.4839 | 0.203293 | -425.411029 | -425.400204 | -425.39926 | -425.447384 | 39.836 | CC(O)C(O)CC1CC1 | CC(O)C(O)CC1CC1 | true | CC(C)C(C)CC1CC1 | C1CC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
131,108 | 3.48399 | 1.20771 | 0.92505 | 1.9139 | 67.48 | -0.2615 | -0.0202 | 0.2413 | 1,168.7439 | 0.102799 | -432.885974 | -432.87809 | -432.877146 | -432.919354 | 28.36 | OC(C#N)C1=CC=NN1 | N#CC(O)c1ccn[nH]1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 123.115 | 29.1605 | -0.03332 | 3 | 2 |
24,973 | 4.84117 | 1.24765 | 1.00556 | 1.6759 | 69.53 | -0.1964 | 0.0307 | 0.2272 | 1,108.7617 | 0.114581 | -453.945779 | -453.938409 | -453.937465 | -453.977832 | 27.502 | N=C1NC2=C(COC2)O1 | N=c1[nH]c2c(o1)COC2 | false | CC1CC2CCCC2C1 | N=c1[nH]c2c(o1)COC2 | 126.115 | 27.4064 | 0.11737 | 3 | 2 |
127,452 | 3.77145 | 1.10984 | 0.86371 | 6.6378 | 77.03 | -0.2226 | -0.0378 | 0.1848 | 1,279.6528 | 0.124824 | -434.094419 | -434.085667 | -434.084723 | -434.128011 | 31.259 | CN1N=C(C=O)C=C1N | Cn1nc(C=O)cc1N | false | CCC1CC(C)C(C)C1 | c1cn[nH]c1 | 125.131 | 33.0079 | -0.1852 | 4 | 1 |
10,485 | 2.71158 | 1.72273 | 1.27065 | 4.6978 | 71.52 | -0.2591 | 0.033 | 0.2921 | 1,010.2451 | 0.153641 | -343.978285 | -343.96962 | -343.968675 | -344.012116 | 31.267 | CCC1(CC#N)CN1 | CCC1(CC#N)CN1 | true | CCCC1(CC)CC1 | C1CN1 | 110.16 | 31.2547 | 0.65208 | 2 | 1 |
79,602 | 2.61767 | 1.59495 | 1.15295 | 2.6782 | 76.18 | -0.2399 | -0.0292 | 0.2107 | 1,091.5488 | 0.148286 | -401.925078 | -401.917405 | -401.916461 | -401.957072 | 30.103 | CC1C2C1C(=O)C1CN21 | CC1C2C(=O)C3CN3C12 | false | CC1C2CC2C2C(C)C12 | O=C1C2CC2N2CC12 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
1,029 | 8.35462 | 2.06683 | 1.65693 | 5.8712 | 57.43 | -0.2477 | -0.0592 | 0.1885 | 681.5642 | 0.080405 | -339.479764 | -339.47419 | -339.473246 | -339.509221 | 19.949 | O=CC1=NC=CN1 | O=Cc1ncc[nH]1 | false | CCC1CCCC1 | c1c[nH]cn1 | 96.089 | 23.9752 | 0.2222 | 2 | 1 |
54,547 | 3.50505 | 1.50385 | 1.253 | 2.672 | 68.04 | -0.2411 | 0.0126 | 0.2538 | 992.6151 | 0.124576 | -437.84954 | -437.842052 | -437.841108 | -437.88177 | 29.206 | NC(=O)C12CC3C(O1)C23 | NC(=O)C12CC3C(O1)C32 | false | CC(C)C12CC3C(C1)C32 | C1C2OC3C1C23 | 125.127 | 28.3954 | -0.741 | 2 | 1 |
58,428 | 2.63854 | 1.29218 | 1.20389 | 0.0734 | 92.5 | -0.2772 | 0.0841 | 0.3612 | 1,237.7041 | 0.229081 | -352.304064 | -352.294543 | -352.293598 | -352.337899 | 37.894 | CC(C)C1(C)C2CC1C2 | CC(C)C1(C)C2CC1C2 | true | CC(C)C1(C)C2CC1C2 | C1C2CC1C2 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
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