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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
105,663 | 1.96517 | 1.50088 | 1.18504 | 4.4171 | 68.93 | -0.2621 | 0.0091 | 0.2712 | 1,118.8038 | 0.135766 | -455.117071 | -455.107883 | -455.106939 | -455.151713 | 33.179 | OCC1(NCC1O)C#N | N#CC1(CO)NCC1O | false | CCC1(CC)CCC1C | C1CNC1 | 128.131 | 29.4393 | -1.79482 | 4 | 3 |
43,421 | 2.31033 | 1.69142 | 1.10849 | 4.1747 | 78.67 | -0.2401 | -0.0565 | 0.1836 | 1,097.1849 | 0.136203 | -421.827292 | -421.819225 | -421.818281 | -421.861502 | 29.774 | O=C1C=CCOCC=C1 | O=C1C=CCOCC=C1 | true | CC1CCCCCCC1 | O=C1C=CCOCC=C1 | 124.139 | 34.106 | 0.6981 | 2 | 0 |
95,973 | 2.20019 | 1.62799 | 1.12318 | 2.2058 | 71 | -0.2405 | -0.0328 | 0.2077 | 1,133.5913 | 0.158524 | -460.184096 | -460.175009 | -460.174065 | -460.218898 | 33.12 | CC(=O)C1OCCC1O | CC(=O)C1OCCC1O | true | CC(C)C1CCCC1C | C1CCOC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
72,580 | 2.16471 | 1.54926 | 1.42216 | 2.8998 | 82.46 | -0.2317 | -0.0146 | 0.2171 | 1,094.4811 | 0.180709 | -387.099973 | -387.090687 | -387.089743 | -387.133838 | 35.353 | CC12CCC1(C)C(=O)C2 | CC12CCC1(C)C(=O)C2 | true | CC1CC2(C)CCC12C | O=C1CC2CCC12 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
106,884 | 2.84876 | 1.16689 | 0.9868 | 2.3888 | 74.31 | -0.2521 | -0.0338 | 0.2183 | 1,229.9119 | 0.14692 | -439.050968 | -439.042143 | -439.041199 | -439.085014 | 32.388 | OCC12CCC1(N2)C=O | O=CC12CCC1(CO)N2 | false | CCC12CCC1(CC)C2 | C1CC2NC12 | 127.143 | 30.9815 | -0.9478 | 3 | 2 |
65,890 | 3.55701 | 0.82092 | 0.74662 | 4.2838 | 84.06 | -0.279 | -0.0503 | 0.2287 | 1,505.5403 | 0.123587 | -400.722513 | -400.713726 | -400.712782 | -400.756514 | 32.092 | OC1(CCC1)C#CC#N | N#CC#CC1(O)CCC1 | false | CCCCC1(C)CCC1 | C1CCC1 | 121.139 | 32.1898 | 0.42838 | 2 | 1 |
124,762 | 3.98904 | 1.01061 | 0.83072 | 1.7731 | 75.28 | -0.1993 | 0.0278 | 0.2271 | 1,365.1395 | 0.148963 | -435.288619 | -435.279568 | -435.278624 | -435.32245 | 34.072 | CC(O)C1=CC(N)=NN1 | CC(O)c1cc(N)n[nH]1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]c1 | 127.147 | 33.6339 | 0.0452 | 3 | 3 |
61,853 | 2.90524 | 0.96113 | 0.77395 | 3.4084 | 72.98 | -0.2578 | 0.0029 | 0.2607 | 1,454.2412 | 0.157236 | -460.16276 | -460.153117 | -460.152173 | -460.199353 | 33.039 | CC(OC=O)C1COC1 | CC(OC=O)C1COC1 | true | CCCC(C)C1CCC1 | C1COC1 | 130.143 | 30.92 | 0.1943 | 3 | 0 |
317 | 6.22463 | 3.60361 | 3.5536 | 1.8191 | 53.68 | -0.2307 | 0.1012 | 0.3319 | 482.6135 | 0.119521 | -270.370102 | -270.364657 | -270.363713 | -270.398537 | 21.01 | CC12CC(C1)O2 | CC12CC(C1)O2 | true | CC12CC(C1)C2 | C1C2CC1O2 | 84.118 | 22.512 | 0.9377 | 1 | 0 |
22,462 | 3.40288 | 0.78439 | 0.64243 | 0.6728 | 82.66 | -0.2456 | -0.0365 | 0.209 | 1,644.6355 | 0.120058 | -400.639605 | -400.62965 | -400.628706 | -400.675143 | 35.658 | ON=C(CCC#C)C#C | C#CCCC(C#C)=NO | false | CCCCC(CC)CC | 121.139 | 36.1215 | 0.8632 | 2 | 1 | |
63,122 | 2.26009 | 1.68472 | 1.20141 | 3.3051 | 74.64 | -0.2393 | 0.0131 | 0.2524 | 1,060.953 | 0.135361 | -417.970965 | -417.962305 | -417.961361 | -418.003833 | 32.819 | CC1(O)C2NCC12C#N | CC1(O)C2NCC21C#N | false | CCC12CCC1C2(C)C | C1NC2CC12 | 124.143 | 30.4605 | -0.76722 | 3 | 2 |
42,628 | 2.82819 | 1.73064 | 1.30814 | 4.8119 | 71.72 | -0.2775 | -0.0088 | 0.2687 | 944.9378 | 0.102157 | -395.674131 | -395.667259 | -395.666315 | -395.705458 | 26.549 | N=C1N2C3CC1(C#N)C23 | N#CC12CC3C1N3C2=N | false | CCC12CC3C(C1C)C32 | N=C1C2CC3C2N13 | 119.127 | 29.8047 | -0.05625 | 2 | 1 |
38,056 | 3.23745 | 1.76591 | 1.67587 | 1.269 | 71.14 | -0.2407 | -0.0099 | 0.2309 | 876.8499 | 0.137408 | -421.735944 | -421.729436 | -421.728492 | -421.766588 | 27.087 | C1CC23OC(C=C2)C3O1 | C1=CC23CCOC2C1O3 | false | C1CC2C3CCC2(C1)C3 | C1=CC23CCOC2C1O3 | 124.139 | 31.101 | 0.4827 | 2 | 0 |
112,847 | 3.09409 | 1.17798 | 0.97336 | 1.8183 | 82.05 | -0.2289 | 0.082 | 0.3109 | 1,306.191 | 0.19461 | -404.323683 | -404.314648 | -404.313704 | -404.357397 | 34.494 | COC1CC(C)N2CC12 | COC1CC(C)N2CC12 | true | CCC1CC(C)C2CC12 | C1CC2CN2C1 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
58,068 | 1.80947 | 1.66778 | 1.10203 | 3.2937 | 78.18 | -0.2936 | -0.0095 | 0.284 | 1,174.7145 | 0.143462 | -401.922772 | -401.912331 | -401.911387 | -401.957625 | 38.059 | CC(C)C(O)(C#C)C#N | C#CC(O)(C#N)C(C)C | false | CCC(C)(CC)C(C)C | 123.155 | 34.2338 | 0.53028 | 2 | 1 | |
44,873 | 3.12712 | 1.55853 | 1.37992 | 4.0896 | 74.34 | -0.2495 | 0.0283 | 0.2779 | 980.9434 | 0.138323 | -417.962493 | -417.955607 | -417.954663 | -417.993642 | 28 | N=C1OC2CC1C21CN1 | N=C1OC2CC1C21CN1 | true | CC1CC2CC1C21CC1 | N=C1OC2CC1C21CN1 | 124.143 | 31.4404 | -0.27563 | 3 | 2 |
129,562 | 3.3688 | 1.11114 | 1.03648 | 3.9858 | 64.08 | -0.2836 | -0.0595 | 0.2241 | 1,141.0735 | 0.089714 | -448.897386 | -448.889491 | -448.888547 | -448.930854 | 27.801 | NC(C#N)C1=CON=N1 | N#CC(N)c1conn1 | false | CCC(C)C1CCCC1 | c1conn1 | 124.103 | 26.8394 | -0.40702 | 5 | 1 |
28,440 | 3.15346 | 1.31064 | 0.93117 | 2.1632 | 80.07 | -0.202 | 0.0085 | 0.2105 | 1,221.2511 | 0.135981 | -421.904389 | -421.895728 | -421.894784 | -421.938341 | 32.614 | CC1=CC=C(O)C(O)=C1 | Cc1ccc(O)c(O)c1 | false | CC1CCC(C)C(C)C1 | c1ccccc1 | 124.139 | 34.5086 | 1.40622 | 2 | 2 |
18,326 | 3.39633 | 2.18993 | 1.58854 | 1.743 | 63.6 | -0.2415 | -0.0248 | 0.2167 | 812.2587 | 0.131971 | -383.752751 | -383.746154 | -383.74521 | -383.783742 | 25.153 | O=C1CCC2OCC12 | O=C1CCC2OCC12 | true | CC1CCC2CCC12 | O=C1CCC2OCC12 | 112.128 | 27.471 | 0.3643 | 2 | 0 |
113,307 | 2.55691 | 1.05161 | 0.84424 | 1.7512 | 78.83 | -0.2584 | 0.0217 | 0.2801 | 1,412.8818 | 0.155723 | -422.967732 | -422.957507 | -422.956563 | -423.003379 | 36.923 | CCC1(OC1CO)C#C | C#CC1(CC)OC1CO | false | CCC1CC1(CC)CC | C1CO1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
73,370 | 2.32387 | 2.08525 | 1.52843 | 0.1233 | 87.67 | -0.2729 | 0.0853 | 0.3583 | 1,001.4449 | 0.209829 | -351.168619 | -351.161375 | -351.160431 | -351.19955 | 31.517 | CC12CCC3C(CC13)C2 | CC12CCC3C(CC31)C2 | false | CC12CCC3C(CC31)C2 | C1CC2C3CC1C2C3 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
20,882 | 6.46988 | 1.10757 | 1.01978 | 2.2172 | 74.43 | -0.2359 | 0.0264 | 0.2623 | 1,191.503 | 0.155716 | -344.013451 | -344.005543 | -344.004599 | -344.046823 | 28.472 | CCCN1C=CC=N1 | CCCn1cccn1 | false | CCCC1CCCC1 | c1cn[nH]c1 | 110.16 | 32.518 | 1.2931 | 2 | 0 |
15,149 | 12.5895 | 0.61947 | 0.61732 | 0.3397 | 96.22 | -0.2162 | -0.0013 | 0.2149 | 1,828.4545 | 0.129238 | -309.418301 | -309.409421 | -309.408476 | -309.453456 | 30.542 | CC#CC#CC1CC1 | CC#CC#CC1CC1 | true | CCCCCC1CC1 | C1CC1 | 104.152 | 33.95 | 1.4231 | 0 | 0 |
51,341 | 4.04384 | 1.2724 | 1.20294 | 5.5595 | 64.61 | -0.2598 | 0.016 | 0.2758 | 1,024.224 | 0.112394 | -457.706374 | -457.699365 | -457.69842 | -457.738354 | 26.48 | O=COC1C2C3OC1C23 | O=COC1C2OC3C1C23 | false | CCCC1C2CC3C1C23 | C1C2OC3C1C23 | 126.111 | 26.578 | -0.445 | 3 | 0 |
1,723 | 4.04523 | 2.04516 | 1.81928 | 1.3946 | 66.88 | -0.2513 | 0.0706 | 0.3219 | 812.158 | 0.170915 | -310.915445 | -310.907544 | -310.9066 | -310.946988 | 30.006 | CCC1(O)CCC1 | CCC1(O)CCC1 | true | CCC1(C)CCC1 | C1CCC1 | 100.161 | 29.0918 | 1.3114 | 1 | 1 |
101,086 | 2.06221 | 1.32598 | 0.97748 | 2.0525 | 79.27 | -0.2558 | -0.0355 | 0.2202 | 1,313.4281 | 0.179556 | -424.221468 | -424.211345 | -424.210401 | -424.256772 | 36.82 | CCC(C)C1(CO1)C=O | CCC(C)C1(C=O)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
19,502 | 3.60509 | 1.99794 | 1.84404 | 4.1318 | 57.63 | -0.2572 | 0.0204 | 0.2775 | 748.6622 | 0.096467 | -398.578605 | -398.572053 | -398.571109 | -398.6097 | 23.595 | N#CC1C2OCOC12 | N#CC1C2OCOC12 | true | CCC1C2CCCC12 | C1OC2CC2O1 | 111.1 | 23.716 | -0.11872 | 3 | 0 |
34,487 | 3.02741 | 1.36666 | 1.00013 | 1.1151 | 86.04 | -0.2267 | -0.0323 | 0.1944 | 1,163.2426 | 0.136001 | -384.628723 | -384.620906 | -384.619961 | -384.661099 | 30.21 | C#CC1=C2COC2CC1 | C#CC1=C2COC2CC1 | true | CCC1CCC2CCC12 | C1=C2COC2CC1 | 120.151 | 34.833 | 1.1088 | 1 | 0 |
3,519 | 5.69428 | 2.13848 | 2.01571 | 1.5957 | 56.51 | -0.2473 | 0.074 | 0.3213 | 691.9407 | 0.125476 | -345.606551 | -345.600052 | -345.599108 | -345.637528 | 23.154 | C1OC1C1CCO1 | C1CC(C2CO2)O1 | false | C1CC(C2CC2)C1 | C1CC(C2CO2)O1 | 100.117 | 24.097 | 0.1741 | 2 | 0 |
115,933 | 3.5287 | 1.13609 | 0.95819 | 2.4311 | 77.95 | -0.2532 | 0.0759 | 0.329 | 1,271.681 | 0.184704 | -424.217312 | -424.209019 | -424.208075 | -424.250248 | 32.646 | OCC1CC2CC2CO1 | OCC1CC2CC2CO1 | true | CCC1CCC2CC2C1 | C1CC2CC2CO1 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
48,882 | 3.2887 | 1.50773 | 1.28195 | 2.0164 | 75.54 | -0.2488 | -0.029 | 0.2198 | 1,009.1055 | 0.149138 | -401.921514 | -401.914311 | -401.913367 | -401.953259 | 28.472 | O=CC12CC3C1N3CC2 | O=CC12CCN3C(C1)C32 | false | CCC12CCC3C(C1)C32 | C1CN2C3CC1C32 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
61,517 | 2.41653 | 1.13082 | 0.97781 | 2.1545 | 83.95 | -0.2537 | 0.0548 | 0.3085 | 1,347.087 | 0.178965 | -387.043404 | -387.033088 | -387.032143 | -387.078865 | 38.183 | CC(CC1(C)CO1)C#C | C#CC(C)CC1(C)CO1 | false | CCC(C)CC1(C)CC1 | C1CO1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
123,118 | 5.17836 | 0.59211 | 0.57805 | 5.8001 | 73.41 | -0.2457 | 0.0235 | 0.2692 | 1,933.0293 | 0.170132 | -477.437764 | -477.427635 | -477.426691 | -477.474507 | 35.08 | COCC[NH2+]CC([O-])=O | COCC[NH2+]CC(=O)[O-] | false | CCCCCCC(C)C | 133.147 | 28.5424 | -3.0539 | 3 | 1 | |
76,377 | 2.39489 | 1.17337 | 1.14761 | 5.5291 | 75.63 | -0.2436 | 0.0256 | 0.2692 | 1,233.9952 | 0.169965 | -440.318436 | -440.30851 | -440.307566 | -440.353036 | 36.663 | CC1C(C)C1([NH3+])C([O-])=O | CC1C(C)C1([NH3+])C(=O)[O-] | false | CC(C)C1(C)C(C)C1C | C1CC1 | 129.159 | 28.9541 | -1.9972 | 2 | 1 |
103,318 | 3.39584 | 1.2645 | 1.10001 | 3.9751 | 68.99 | -0.2553 | -0.0104 | 0.2449 | 1,129.3115 | 0.132967 | -458.900533 | -458.891849 | -458.890905 | -458.933756 | 32.602 | CCC1(O)C2OC1C2=O | CCC1(O)C2OC1C2=O | true | CCC1(C)C2CC1C2C | O=C1C2CC1O2 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
50,450 | 3.09936 | 1.33944 | 0.94075 | 10.8902 | 77.59 | -0.1906 | -0.0513 | 0.1393 | 1,161.9835 | 0.113039 | -453.979404 | -453.971211 | -453.970267 | -454.012203 | 30.222 | [NH2+]=C1NC[C-](C=O)C1=O | [NH2+]=C1NC[C-](C=O)C1=O | true | CCC1CCC(C)C1C | [NH2+]=C1NC[CH-]C1=O | 126.115 | 29.2491 | -2.91031 | 2 | 2 |
57,614 | 3.47646 | 1.02415 | 0.96317 | 2.3539 | 75.52 | -0.2521 | 0.0185 | 0.2706 | 1,278.2154 | 0.158109 | -419.198391 | -419.1888 | -419.187856 | -419.232733 | 35.519 | CC(O)(CC#N)C1CN1 | CC(O)(CC#N)C1CN1 | true | CCCC(C)(C)C1CC1 | C1CN1 | 126.159 | 32.6445 | -0.37712 | 3 | 2 |
85 | 7.55335 | 3.78323 | 2.80566 | 1.0758 | 49.8 | -0.2476 | 0.086 | 0.3336 | 507.9614 | 0.135681 | -233.545899 | -233.539034 | -233.53809 | -233.57582 | 23.573 | COC(C)C | COC(C)C | true | CCC(C)C | 74.123 | 22.145 | 1.0412 | 1 | 0 | |
51,281 | 5.49222 | 0.94341 | 0.80915 | 4.6667 | 66.49 | -0.2479 | -0.0298 | 0.2181 | 1,303.0828 | 0.101396 | -470.07335 | -470.065187 | -470.064243 | -470.107717 | 28.731 | O=CNC1=NCC(=O)N1 | O=CNC1=NCC(=O)N1 | true | CCCC1CCC(C)C1 | O=C1CN=CN1 | 127.103 | 29.6444 | -1.7818 | 3 | 2 |
92,512 | 2.74293 | 1.45194 | 1.0984 | 2.7509 | 81.77 | -0.23 | -0.0136 | 0.2164 | 1,172.5302 | 0.18365 | -387.119095 | -387.110673 | -387.109729 | -387.152375 | 32.511 | CC1CC2CCC2C1=O | CC1CC2CCC2C1=O | true | CC1CC2CCC2C1C | O=C1CCC2CCC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
49,934 | 3.75974 | 0.85547 | 0.82801 | 1.8342 | 74.67 | -0.2478 | -0.0351 | 0.2126 | 1,419.6881 | 0.132836 | -421.778296 | -421.769089 | -421.768145 | -421.813911 | 32.527 | O=CC1CC(CC#C)O1 | C#CCC1CC(C=O)O1 | false | CCCC1CC(CC)C1 | C1COC1 | 124.139 | 32.792 | 0.3661 | 2 | 0 |
14,975 | 4.34916 | 1.39021 | 1.11781 | 2.3548 | 71.66 | -0.2433 | 0.0291 | 0.2724 | 1,085.5556 | 0.167265 | -365.082669 | -365.074725 | -365.073781 | -365.115181 | 29.374 | CCC1COC=NC1 | CCC1CN=COC1 | false | CCC1CCCCC1 | C1=NCCCO1 | 113.16 | 33.092 | 1.0711 | 2 | 0 |
48,645 | 2.59884 | 1.56493 | 1.30619 | 4.1221 | 70.13 | -0.251 | -0.0445 | 0.2064 | 1,006.6981 | 0.124638 | -437.87624 | -437.868612 | -437.867668 | -437.908674 | 28.615 | O=CC12CCC(N1)C2=O | O=CC12CCC(N1)C2=O | true | CCC12CCC(C1)C2C | O=C1C2CCC1N2 | 125.127 | 29.9597 | -0.7412 | 3 | 1 |
69,543 | 2.52724 | 1.51482 | 1.33781 | 0.275 | 89.28 | -0.2244 | 0.0906 | 0.315 | 1,131.4094 | 0.20569 | -351.11702 | -351.108345 | -351.107401 | -351.149431 | 35.401 | CC12CC1C1(C)CCC21 | CC12CCC1C1(C)CC21 | false | CC12CCC1C1(C)CC21 | C1CC2C1C1CC21 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
16,983 | 3.84527 | 2.15511 | 2.07365 | 1.6943 | 71.88 | -0.2301 | 0.0705 | 0.3006 | 759.4694 | 0.156467 | -347.705465 | -347.699576 | -347.698631 | -347.734974 | 25.406 | C1CC23CC(OC2)C13 | C1CC23COC(C2)C13 | false | C1CC23CCC2C1C3 | C1CC23COC(C2)C13 | 110.156 | 29.514 | 1.1853 | 1 | 0 |
110,174 | 1.63141 | 1.17042 | 1.00046 | 2.5312 | 74.45 | -0.2741 | -0.0251 | 0.249 | 1,337.7658 | 0.119624 | -434.087199 | -434.075415 | -434.074471 | -434.125851 | 38.061 | [NH3+]CC1C([N-]C1=O)C#N | N#CC1[N-]C(=O)C1C[NH3+] | false | CCC1CC(C)C1CC | O=C1CC[N-]1 | 125.131 | 29.0121 | -1.34942 | 2 | 1 |
96,936 | 3.26036 | 1.27932 | 1.20292 | 2.1417 | 74.33 | -0.2131 | 0.0495 | 0.2626 | 1,116.627 | 0.148649 | -435.247629 | -435.238818 | -435.237874 | -435.281565 | 32.321 | CN=C1NC2C(N)C2O1 | CN=C1NC2C(N)C2O1 | true | CCC1CC2C(C)C2C1 | N=C1NC2CC2O1 | 127.147 | 33.1311 | -1.3299 | 3 | 2 |
34,565 | 3.89914 | 1.32765 | 1.24757 | 4.4462 | 68.85 | -0.2718 | -0.0639 | 0.2079 | 993.3003 | 0.103147 | -436.686129 | -436.679597 | -436.678653 | -436.717263 | 25.314 | N#CC1=CC2COC1O2 | N#CC1=CC2COC1O2 | true | CCC1CC2CCC1C2 | C1=CC2OCC1O2 | 123.111 | 28.309 | 0.19148 | 3 | 0 |
11,250 | 5.25053 | 1.32637 | 1.17442 | 1.9997 | 66.79 | -0.2275 | -0.0168 | 0.2106 | 993.2939 | 0.119666 | -399.828396 | -399.821 | -399.820056 | -399.860438 | 26.979 | OC1CN(C=O)C=C1 | O=CN1C=CC(O)C1 | false | CCC1CCC(C)C1 | C1=CNCC1 | 113.116 | 27.9168 | -0.667 | 2 | 1 |
52,806 | 2.05746 | 1.17352 | 0.83731 | 3.6899 | 83.62 | -0.2449 | 0.0009 | 0.2458 | 1,425.0611 | 0.144383 | -401.924697 | -401.914467 | -401.913523 | -401.961583 | 35.175 | CC#CC1(C)CN1C=O | CC#CC1(C)CN1C=O | true | CCCC1(C)CC1CC | C1CN1 | 123.155 | 34.625 | 0.2404 | 1 | 0 |
18,395 | 3.0654 | 2.42604 | 1.56031 | 2.3826 | 70.54 | -0.2388 | 0.0095 | 0.2482 | 834.098 | 0.144779 | -363.826804 | -363.820098 | -363.819154 | -363.85775 | 26.188 | C1OCC2NC2C=C1 | C1=CC2NC2COC1 | false | C1CCC2CC2CC1 | C1=CC2NC2COC1 | 111.144 | 30.6707 | -0.0868 | 2 | 1 |
68,806 | 2.8907 | 1.33514 | 1.10995 | 4.0029 | 70.23 | -0.2526 | -0.002 | 0.2506 | 1,112.7987 | 0.122188 | -437.851325 | -437.842687 | -437.841743 | -437.884432 | 32.096 | CC12CC1(O)C(O2)C#N | CC12CC1(O)C(C#N)O2 | false | CCC1CC2(C)CC12C | C1OC2CC12 | 125.127 | 28.4578 | -0.19772 | 3 | 1 |
33,118 | 4.4853 | 0.79822 | 0.71023 | 2.6427 | 71 | -0.2027 | 0.0487 | 0.2515 | 1,535.6214 | 0.136901 | -455.18429 | -455.175421 | -455.174477 | -455.218573 | 32.477 | OCCC1=CNC(O)=N1 | OCCc1c[nH]c(O)n1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 128.131 | 31.0423 | -0.3499 | 3 | 3 |
13,516 | 2.96569 | 1.76217 | 1.44061 | 3.5664 | 67.67 | -0.2344 | -0.0197 | 0.2147 | 956.205 | 0.151701 | -384.939611 | -384.930808 | -384.929863 | -384.973721 | 30.888 | CC1COC1C(C)=O | CC(=O)C1OCC1C | false | CC(C)C1CCC1C | C1COC1 | 114.144 | 29.585 | 0.6103 | 2 | 0 |
121,637 | 4.14835 | 0.62429 | 0.59486 | 1.4567 | 83.71 | -0.2416 | -0.0108 | 0.2308 | 1,999.0916 | 0.201984 | -425.444037 | -425.432455 | -425.431511 | -425.482283 | 39.855 | COCCC(=O)C(C)C | COCCC(=O)C(C)C | true | CCCCC(C)C(C)C | 130.187 | 36.338 | 1.248 | 2 | 0 | |
75,944 | 2.11383 | 1.68413 | 1.01536 | 2.6569 | 85.04 | -0.234 | -0.0101 | 0.2239 | 1,220.1425 | 0.182417 | -387.138663 | -387.129498 | -387.128554 | -387.172675 | 34.799 | CC1C(=O)CCC=C1C | CC1=CCCC(=O)C1C | false | CC1CCCC(C)C1C | O=C1CC=CCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
645 | 8.47292 | 3.05155 | 2.7368 | 1.7363 | 46.16 | -0.2554 | 0.0656 | 0.3209 | 497.7555 | 0.096163 | -306.313924 | -306.308576 | -306.307632 | -306.342736 | 19.054 | C1OC11COC1 | C1OCC12CO2 | false | C1CC2(C1)CC2 | C1OCC12CO2 | 86.09 | 19.502 | -0.2144 | 2 | 0 |
110,413 | 4.45101 | 1.03555 | 0.95478 | 1.1675 | 82.19 | -0.2389 | 0.0802 | 0.3191 | 1,309.7518 | 0.182356 | -387.039013 | -387.030506 | -387.029561 | -387.071821 | 33.753 | CCC1C2C3C1CC23O | CCC1C2CC3(O)C1C23 | false | CCC1C2CC3(C)C1C23 | C1C2CC3C1C23 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
12,796 | 3.48656 | 2.01536 | 1.5737 | 1.475 | 72.54 | -0.2236 | 0.02 | 0.2436 | 860.1857 | 0.155316 | -347.805344 | -347.798256 | -347.797312 | -347.836031 | 28.827 | OC12CC1C=CCC2 | OC12CCC=CC1C2 | false | CC12CCCCC1C2 | C1=CC2CC2CC1 | 110.156 | 31.4308 | 1.0874 | 1 | 1 |
25,760 | 2.79397 | 1.52482 | 0.9887 | 3.0489 | 75.13 | -0.1833 | 0.0142 | 0.1975 | 1,128.2519 | 0.126681 | -434.146111 | -434.137802 | -434.136858 | -434.178697 | 32.237 | NC(=O)C1=C(N)NC=C1 | NC(=O)c1cc[nH]c1N | false | CC(C)C1CCCC1C | c1cc[nH]c1 | 125.131 | 33.723 | -0.3042 | 2 | 3 |
9,246 | 6.83371 | 0.77812 | 0.71795 | 2.874 | 69.15 | -0.2832 | -0.0613 | 0.2218 | 1,443.3525 | 0.094336 | -398.571469 | -398.56306 | -398.562116 | -398.604926 | 29.127 | OCC(O)C#CC#N | N#CC#CC(O)CO | false | CCCCC(C)CC | 111.1 | 26.4816 | -1.13342 | 3 | 2 | |
94,970 | 3.59709 | 1.38936 | 1.19003 | 2.9726 | 65.3 | -0.263 | 0.0089 | 0.2719 | 1,027.4423 | 0.12517 | -475.011337 | -475.003778 | -475.002834 | -475.043556 | 28.608 | OC1COC2C1OC2=N | N=C1OC2C(O)COC12 | false | CC1CC2C(C)CCC12 | N=C1OC2CCOC12 | 129.115 | 28.3465 | -0.87783 | 4 | 2 |
3,987 | 4.0936 | 1.01953 | 0.96086 | 3.6963 | 62.29 | -0.2646 | -0.0126 | 0.252 | 1,209.8175 | 0.115763 | -436.915926 | -436.90686 | -436.905916 | -436.95116 | 30.325 | CC(COC=O)=NO | CC(COC=O)=NO | true | CCCCC(C)CC | 117.104 | 26.9115 | 0.0095 | 4 | 1 | |
14,127 | 3.70171 | 1.68693 | 1.39677 | 0.9675 | 67.67 | -0.2332 | 0.0731 | 0.3063 | 941.4753 | 0.15262 | -384.894489 | -384.886388 | -384.885444 | -384.926878 | 30.59 | CC(O)C12CC1CO2 | CC(O)C12CC1CO2 | true | CC(C)C12CCC1C2 | C1OC2CC12 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
50,950 | 3.07658 | 0.85352 | 0.71642 | 3.2778 | 75.72 | -0.2669 | -0.0425 | 0.2244 | 1,518.3836 | 0.120893 | -400.733814 | -400.72396 | -400.723016 | -400.769959 | 33.691 | O=CCC(CC#C)C#N | C#CCC(C#N)CC=O | false | CCCC(CC)CCC | 121.139 | 33.234 | 0.73848 | 2 | 0 | |
11,373 | 6.22945 | 1.30595 | 1.09428 | 2.5935 | 55.61 | -0.2707 | -0.0208 | 0.2499 | 999.88 | 0.094968 | -435.775561 | -435.768227 | -435.767283 | -435.807689 | 25.613 | OCC1=NCC(=O)O1 | O=C1CN=C(CO)O1 | false | CCC1CCC(C)C1 | O=C1CN=CO1 | 115.088 | 25.4798 | -1.066 | 4 | 1 |
27,502 | 2.09774 | 1.87167 | 0.99015 | 6.3764 | 70.2 | -0.2273 | -0.0226 | 0.2047 | 1,101.1383 | 0.10256 | -470.077218 | -470.069402 | -470.068458 | -470.109639 | 29.695 | NC1=CC(=O)OC(=N)N1 | N=c1[nH]c(N)cc(=O)o1 | false | CC1CC(C)CC(C)C1 | N=c1[nH]ccc(=O)o1 | 127.103 | 29.5958 | -0.97043 | 4 | 3 |
9,530 | 2.76721 | 1.90312 | 1.59518 | 4.3713 | 63.94 | -0.2346 | 0.0109 | 0.2455 | 898.5033 | 0.141518 | -401.010983 | -401.00258 | -401.001636 | -401.043715 | 30.264 | CNC1(C)COC1=O | CNC1(C)COC1=O | true | CCC1(C)CCC1C | O=C1CCO1 | 115.132 | 28.4237 | -0.4787 | 3 | 1 |
5,490 | 3.68845 | 2.04773 | 1.31672 | 1.7903 | 58.04 | -0.2309 | -0.043 | 0.1879 | 834.8714 | 0.085338 | -414.716503 | -414.709986 | -414.709041 | -414.747276 | 23.881 | OC1=NC=CN1C=O | O=Cn1ccnc1O | false | CCC1CCCC1C | c1c[nH]cn1 | 112.088 | 26.0403 | -0.373 | 4 | 1 |
103,782 | 3.39738 | 1.09623 | 0.99802 | 3.4609 | 72.61 | -0.2244 | 0.0566 | 0.281 | 1,248.1585 | 0.15702 | -460.10859 | -460.099211 | -460.098267 | -460.142959 | 34.619 | OCC1(O)CC11CCO1 | OCC1(O)CC12CCO2 | false | CCC1(C)CC12CCC2 | C1CC2(CC2)O1 | 130.143 | 29.9526 | -0.7274 | 3 | 2 |
101,505 | 5.45111 | 0.54459 | 0.52132 | 1.3517 | 102.15 | -0.2394 | -0.0091 | 0.2304 | 2,142.1158 | 0.179294 | -349.916258 | -349.905354 | -349.90441 | -349.952774 | 39.376 | CCC(C)CC#CC#C | C#CC#CCC(C)CC | false | CCCCCC(C)CC | 120.195 | 40.681 | 2.0592 | 0 | 0 | |
21,905 | 5.79704 | 1.70002 | 1.31453 | 1.0106 | 57.57 | -0.2517 | -0.0969 | 0.1548 | 830.774 | 0.072829 | -430.691831 | -430.685582 | -430.684637 | -430.722465 | 23.139 | OC1=NOC(=N)C=N1 | N=c1cnc(O)no1 | false | CC1CCC(C)CC1 | N=c1cncno1 | 113.076 | 21.8175 | -0.74533 | 5 | 2 |
28,822 | 3.10929 | 1.43379 | 1.11038 | 3.8568 | 78.2 | -0.2507 | -0.0865 | 0.1642 | 1,082.5131 | 0.112721 | -416.838684 | -416.830928 | -416.829984 | -416.871112 | 28.709 | CC1=NC=CC(=O)N=C1 | Cc1cnc(=O)ccn1 | false | CC1CCCC(C)CC1 | O=c1ccnccn1 | 122.127 | 33.039 | 0.14522 | 3 | 0 |
121,262 | 3.95048 | 0.93853 | 0.83963 | 1.8812 | 82.4 | -0.2292 | 0.0825 | 0.3116 | 1,463.347 | 0.195075 | -404.324854 | -404.315889 | -404.314945 | -404.359164 | 33.767 | CCOC1CCN2CC12 | CCOC1CCN2CC12 | true | CCCC1CCC2CC12 | C1CC2CN2C1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
122,695 | 3.59494 | 0.84006 | 0.72639 | 3.7291 | 77.56 | -0.2339 | -0.0559 | 0.178 | 1,555.6418 | 0.157901 | -456.345011 | -456.335028 | -456.334084 | -456.380657 | 35.256 | COCCN=C(N)C=O | COCCN=C(N)C=O | true | CCCCCC(C)CC | 130.147 | 34.4294 | -0.8111 | 3 | 1 | |
118,373 | 1.6732 | 1.22304 | 0.738 | 3.9818 | 82.74 | -0.2458 | 0.0147 | 0.2605 | 1,529.6212 | 0.157163 | -382.041659 | -382.031289 | -382.030345 | -382.077755 | 36.662 | CCNC(CC#C)C#N | C#CCC(C#N)NCC | false | CCCC(CC)CCC | 122.171 | 36.5277 | 0.51138 | 2 | 1 | |
115,793 | 3.17956 | 1.21594 | 1.0685 | 1.0195 | 81.45 | -0.2297 | 0.0777 | 0.3073 | 1,232.6385 | 0.195172 | -404.337398 | -404.328426 | -404.327482 | -404.370653 | 35.094 | CC12CN1C(CO)CC2 | CC12CCC(CO)N1C2 | false | CCC1CCC2(C)CC12 | C1CC2CN2C1 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
81,522 | 3.73667 | 1.28638 | 1.07548 | 3.1587 | 71.74 | -0.2499 | 0.0197 | 0.2696 | 1,092.3379 | 0.123056 | -437.767765 | -437.759681 | -437.758737 | -437.79991 | 31.986 | OC1C2NC1C2(O)C#C | C#CC1(O)C2NC1C2O | false | CCC1(C)C2CC1C2C | C1C2CC1N2 | 125.127 | 30.5013 | -1.9344 | 3 | 3 |
95,339 | 3.12723 | 1.33823 | 1.08059 | 2.4924 | 78.42 | -0.2387 | 0.0804 | 0.3191 | 1,183.1947 | 0.184162 | -424.217154 | -424.20899 | -424.208046 | -424.24991 | 31.742 | CC1CC2COC2CO1 | CC1CC2COC2CO1 | true | CC1CCC2CCC2C1 | C1CC2COC2CO1 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
106,570 | 2.69453 | 1.53768 | 1.25374 | 2.1706 | 73.58 | -0.2549 | -0.0112 | 0.2437 | 1,056.5137 | 0.134813 | -421.805804 | -421.797711 | -421.796767 | -421.838673 | 30.581 | CCC12OC(C=C1)C2=O | CCC12C=CC(O1)C2=O | false | CCC12CCC(C1)C2C | O=C1C2C=CC1O2 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
31,212 | 2.52462 | 1.52985 | 0.95842 | 6.9245 | 68.59 | -0.2399 | -0.0194 | 0.2205 | 1,134.2705 | 0.089686 | -452.775168 | -452.76726 | -452.766316 | -452.8086 | 27.361 | COC1=C(N=CO1)C#N | COc1ocnc1C#N | false | CCC1CCCC1CC | c1cocn1 | 124.099 | 27.77 | 0.55488 | 4 | 0 |
15,281 | 4.96795 | 1.12216 | 0.9824 | 1.7318 | 74.06 | -0.2478 | 0.0299 | 0.2777 | 1,154.0277 | 0.11667 | -325.426518 | -325.418231 | -325.417287 | -325.459587 | 30.441 | C#CCC1NC1C#C | C#CCC1NC1C#C | true | CCCC1CC1CC | C1CN1 | 105.14 | 32.9947 | -0.0167 | 1 | 1 |
101,509 | 5.57752 | 0.55955 | 0.54152 | 5.4356 | 91.68 | -0.2364 | -0.0437 | 0.1927 | 2,028.6631 | 0.157569 | -382.043563 | -382.033288 | -382.032344 | -382.079714 | 35.912 | CCN(C)CC#CC#N | CCN(C)CC#CC#N | true | CCCCCC(C)CC | 122.171 | 36.56 | 0.46508 | 2 | 0 | |
72,915 | 2.66407 | 1.79002 | 1.40771 | 2.5769 | 76.78 | -0.2225 | 0.0723 | 0.2948 | 989.6799 | 0.1726 | -403.112944 | -403.105391 | -403.104447 | -403.14444 | 31.307 | OC12CCC1N1CC1C2 | OC12CCC1N1CC1C2 | true | CC12CCC1C1CC1C2 | C1CC2C1CC1CN12 | 125.171 | 33.0828 | -0.0322 | 2 | 1 |
15,723 | 2.63285 | 1.94439 | 1.30246 | 1.9058 | 71.22 | -0.2397 | 0.0776 | 0.3173 | 1,011.1828 | 0.176774 | -386.135802 | -386.127025 | -386.12608 | -386.169404 | 31.453 | COC1COCC1C | COC1COCC1C | true | CCC1CCCC1C | C1CCOC1 | 116.16 | 30.78 | 0.6677 | 2 | 0 |
43,884 | 4.65274 | 1.05955 | 1.01331 | 1.6807 | 75.72 | -0.2381 | -0.026 | 0.2121 | 1,193.9163 | 0.147004 | -401.904006 | -401.896277 | -401.895333 | -401.937421 | 30.07 | O=C1CC2(CN3CC23)C1 | O=C1CC2(C1)CN1CC12 | false | CC1CC2(C1)CC1CC12 | O=C1CC2(C1)CN1CC12 | 123.155 | 32.035 | 0.0335 | 2 | 0 |
17,968 | 2.75883 | 2.34807 | 1.41369 | 1.4003 | 65.62 | -0.2383 | 0.02 | 0.2583 | 877.4635 | 0.144193 | -400.983067 | -400.975824 | -400.974879 | -401.014867 | 26.994 | C1COC=NCCO1 | C1=NCCOCCO1 | false | C1CCCCCCC1 | C1=NCCOCCO1 | 115.132 | 30.13 | 0.0615 | 3 | 0 |
79,622 | 2.16787 | 1.88496 | 1.55229 | 2.3128 | 77.2 | -0.2135 | 0.0588 | 0.2722 | 988.3146 | 0.172547 | -403.099237 | -403.091333 | -403.090389 | -403.131055 | 32.102 | CC1C2C(O)C2C2CN12 | CC1C2C(O)C2C2CN12 | true | CC1C2CC2C2C(C)C12 | C1C2CN3CC3C12 | 125.171 | 32.9428 | -0.3204 | 2 | 1 |
59,217 | 2.38296 | 1.43603 | 1.00465 | 3.0893 | 82.9 | -0.2349 | -0.0094 | 0.2255 | 1,244.6921 | 0.181522 | -387.09052 | -387.081358 | -387.080414 | -387.124434 | 34.82 | CC(C)C1C2CC2C1=O | CC(C)C1C(=O)C2CC21 | false | CC(C)C1C(C)C2CC21 | O=C1CC2CC12 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
52,589 | 2.06748 | 1.06205 | 0.73122 | 4.2387 | 85.22 | -0.2643 | 0.0232 | 0.2875 | 1,558.4816 | 0.145893 | -364.786387 | -364.776361 | -364.775417 | -364.824154 | 34.479 | CC#CC(C#N)C1CC1 | CC#CC(C#N)C1CC1 | true | CCCC(CC)C1CC1 | C1CC1 | 119.167 | 35.277 | 1.55948 | 1 | 0 |
95,169 | 2.50131 | 1.55394 | 1.13491 | 0.6025 | 78.69 | -0.2249 | 0.0833 | 0.3082 | 1,160.8802 | 0.181624 | -424.212783 | -424.203893 | -424.202949 | -424.245864 | 34.607 | CC1COC2CC2(C)O1 | CC1COC2CC2(C)O1 | true | CC1CCC2CC2(C)C1 | C1COC2CC2O1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
4,008 | 3.52629 | 1.21988 | 0.91678 | 1.289 | 69.79 | -0.2408 | -0.0319 | 0.209 | 1,216.849 | 0.114999 | -399.701038 | -399.691869 | -399.690925 | -399.735353 | 31.602 | COCC(=NO)C#C | C#CC(COC)=NO | false | CCCC(CC)CC | 113.116 | 29.9305 | 0.0962 | 3 | 1 | |
73,137 | 2.3947 | 1.81152 | 1.59953 | 0.8651 | 73.36 | -0.2483 | 0.0728 | 0.3212 | 953.5636 | 0.160217 | -423.007957 | -423.00043 | -422.999486 | -423.039456 | 30.668 | OC12CCC1CC1OC21 | OC12CCC1CC1OC12 | false | CC12CCC1CC1CC12 | C1CC2C1CC1OC12 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
103,646 | 3.32263 | 1.05016 | 0.99685 | 2.19 | 79.98 | -0.248 | 0.0135 | 0.2615 | 1,286.4828 | 0.181584 | -424.231004 | -424.221304 | -424.22036 | -424.265574 | 36.659 | CC1(CO)CC(O)C=C1 | CC1(CO)C=CC(O)C1 | false | CCC1(C)CCC(C)C1 | C1=CCCC1 | 128.171 | 34.9566 | 0.3058 | 2 | 2 |
85,849 | 1.92906 | 1.58753 | 1.36799 | 1.9166 | 81.36 | -0.2462 | 0.0744 | 0.3206 | 1,139.4549 | 0.202498 | -425.422928 | -425.412447 | -425.411503 | -425.456858 | 41.019 | CC1(O)CC(O)C1(C)C | CC1(O)CC(O)C1(C)C | true | CC1CC(C)(C)C1(C)C | C1CCC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
107,220 | 3.89532 | 1.22348 | 1.11337 | 1.8417 | 73.69 | -0.2509 | 0.0726 | 0.3235 | 1,137.7854 | 0.160274 | -423.000262 | -422.992434 | -422.99149 | -423.032711 | 31.029 | OCC12CC3CC3C1O2 | OCC12CC3CC3C1O2 | true | CCC12CC3CC3C1C2 | C1C2CC2C2OC12 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
22,118 | 2.62425 | 0.81934 | 0.7397 | 0.7189 | 82.21 | -0.2401 | 0.0143 | 0.2544 | 1,640.8769 | 0.190581 | -441.449742 | -441.438315 | -441.437371 | -441.487307 | 40.411 | CC(CO)CC(C)=NO | CC(CC(C)CO)=NO | false | CCC(C)CC(C)CC | 131.175 | 35.7623 | 0.855 | 3 | 2 | |
30,513 | 2.62681 | 1.6548 | 1.02167 | 2.045 | 75.31 | -0.2153 | -0.048 | 0.1674 | 1,106.4301 | 0.112886 | -453.969375 | -453.961328 | -453.960384 | -454.002645 | 29.268 | CN=C1OC=CN=C1O | CN=c1occnc1O | false | CCC1CCCCC1C | N=c1cncco1 | 126.115 | 29.6548 | -0.0893 | 4 | 1 |
133,646 | 3.62808 | 0.70154 | 0.67208 | 1.9963 | 55.54 | -0.253 | -0.0358 | 0.2172 | 1,584.4565 | 0.10731 | -585.44628 | -585.437081 | -585.436137 | -585.482309 | 31.396 | FC(F)(F)CNCC=O | O=CCNCC(F)(F)F | false | CCCCCC(C)(C)C | 141.092 | 24.9887 | 0.3372 | 2 | 1 | |
57,228 | 2.98577 | 0.8248 | 0.74607 | 5.4065 | 86.14 | -0.2689 | -0.047 | 0.2219 | 1,520.9077 | 0.110195 | -379.610283 | -379.600508 | -379.599563 | -379.645029 | 35.1 | CC(N)(C#C)C#CC#N | C#CC(C)(N)C#CC#N | false | CCCCC(C)(C)CC | 118.139 | 34.8144 | -0.13602 | 2 | 1 |
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