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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
54,366 | 3.89872 | 1.43151 | 1.2298 | 2.7394 | 72.58 | -0.227 | -0.0248 | 0.2022 | 1,015.7654 | 0.122697 | -400.642927 | -400.635296 | -400.634352 | -400.675596 | 28.608 | CC(=O)C12C3C4C3N1C24 | CC(=O)C12C3C4C3N1C42 | false | CC(C)C12C3C4C3C1C42 | C12C3C1N1C2C31 | 121.139 | 29.807 | -0.3598 | 2 | 0 |
553 | 10.17573 | 2.39853 | 2.15322 | 1.2731 | 51.72 | -0.2533 | 0.0374 | 0.2907 | 579.431 | 0.095926 | -269.170061 | -269.164157 | -269.163213 | -269.199558 | 20.748 | C#CC1COC1 | C#CC1COC1 | true | CCC1CCC1 | C1COC1 | 82.102 | 23.142 | 0.266 | 1 | 0 |
129,261 | 5.18849 | 1.07395 | 0.88978 | 0.336 | 73.39 | -0.2592 | -0.1021 | 0.1571 | 1,193.1055 | 0.089111 | -452.735389 | -452.728078 | -452.727134 | -452.767585 | 26.816 | N=C1ON=C(C=O)C=C1 | N=c1ccc(C=O)no1 | false | CCC1CCC(C)CC1 | N=c1cccno1 | 124.099 | 27.7452 | -0.03343 | 4 | 1 |
106,132 | 3.36519 | 1.43201 | 1.36311 | 1.3608 | 75.37 | -0.23 | -0.0008 | 0.2292 | 1,009.3935 | 0.14931 | -401.896347 | -401.888952 | -401.888007 | -401.928325 | 29.471 | OCC12C3C=CC1CN23 | OCC12C3C=CC1N2C3 | false | CCC12C3CCC1C2C3 | C1=CC2C3C1CN23 | 123.155 | 32.9408 | -0.3987 | 2 | 1 |
57,110 | 2.95028 | 1.13 | 0.87222 | 1.3286 | 76.66 | -0.2508 | 0.0257 | 0.2765 | 1,314.4665 | 0.158567 | -422.986752 | -422.977514 | -422.97657 | -423.02161 | 33.934 | OC(C#C)C1CCOC1 | C#CC(O)C1CCOC1 | false | CCC(C)C1CCCC1 | C1CCOC1 | 126.155 | 33.7658 | 0.017 | 2 | 1 |
100,259 | 1.84297 | 1.40366 | 1.18879 | 2.7707 | 73.92 | -0.2392 | -0.0078 | 0.2314 | 1,208.3786 | 0.178255 | -461.371631 | -461.360306 | -461.359362 | -461.408262 | 40.222 | CC(=O)C(C)(CO)CO | CC(=O)C(C)(CO)CO | true | CCC(C)(CC)C(C)C | 132.159 | 32.9596 | -0.4337 | 3 | 2 | |
10,199 | 2.94098 | 1.2035 | 0.89282 | 2.0269 | 71.09 | -0.2567 | 0.056 | 0.3128 | 1,288.1222 | 0.150439 | -384.884264 | -384.874324 | -384.87338 | -384.919425 | 34.234 | COCC(CO)C#C | C#CC(CO)COC | false | CCCC(CC)CC | 114.144 | 31.2848 | -0.1255 | 2 | 1 | |
7,518 | 4.82234 | 1.17804 | 1.10422 | 4.2978 | 72.63 | -0.2575 | 0.0242 | 0.2817 | 1,121.9351 | 0.152678 | -343.984797 | -343.97588 | -343.974936 | -344.018284 | 32.219 | CC1NC1(C)CC#N | CC1NC1(C)CC#N | true | CCCC1(C)CC1C | C1CN1 | 110.16 | 31.2327 | 0.65048 | 2 | 1 |
69,914 | 2.92566 | 1.70236 | 1.39471 | 0.5584 | 68.54 | -0.2547 | -0.0087 | 0.246 | 945.3095 | 0.124562 | -437.835193 | -437.828018 | -437.827074 | -437.866649 | 28.281 | CC12OC1C1NC2C1=O | CC12OC1C1NC2C1=O | true | CC1C2CC1C1(C)CC21 | O=C1C2NC1C1OC21 | 125.127 | 28.9967 | -0.933 | 3 | 1 |
15,096 | 8.50975 | 0.75952 | 0.71844 | 1.8663 | 83.23 | -0.2446 | -0.0149 | 0.2297 | 1,510.6245 | 0.117799 | -325.441407 | -325.433193 | -325.432248 | -325.474696 | 29.588 | C#CC#CCC1CN1 | C#CC#CCC1CN1 | true | CCCCCC1CC1 | C1CN1 | 105.14 | 33.0167 | -0.0151 | 1 | 1 |
46,034 | 4.54376 | 0.99055 | 0.89919 | 3.8293 | 73.1 | -0.256 | 0.0301 | 0.2861 | 1,292.6796 | 0.149002 | -439.080781 | -439.072788 | -439.071844 | -439.113971 | 29.827 | N=C1CC(CO1)C1CO1 | N=C1CC(C2CO2)CO1 | false | CC1CCC(C2CC2)C1 | N=C1CC(C2CO2)CO1 | 127.143 | 31.5257 | 0.39897 | 3 | 1 |
93,996 | 3.00177 | 1.35747 | 0.96754 | 4.8805 | 67.08 | -0.258 | -0.0429 | 0.2151 | 1,155.0246 | 0.124529 | -475.080667 | -475.07238 | -475.071436 | -475.113909 | 30.019 | OC1CCN(C=O)C1=O | O=CN1CCC(O)C1=O | false | CCC1CCC(C)C1C | O=C1CCCN1 | 129.115 | 28.4008 | -1.264 | 3 | 1 |
101,553 | 2.73654 | 0.91499 | 0.77341 | 2.5139 | 78.12 | -0.2676 | -0.0745 | 0.1931 | 1,538.6148 | 0.16809 | -440.310317 | -440.299941 | -440.298997 | -440.346362 | 36.599 | CCC(C)OC(=N)C=O | CCC(C)OC(=N)C=O | true | CCC(C)CC(C)CC | 129.159 | 34.6287 | 0.97767 | 3 | 1 | |
17,870 | 3.3892 | 2.17311 | 2.02495 | 1.7161 | 66 | -0.2298 | -0.0088 | 0.221 | 744.2516 | 0.12133 | -362.652784 | -362.64667 | -362.645726 | -362.682842 | 24.344 | O=C1C2CC=CC1N2 | O=C1C2C=CCC1N2 | false | CC1C2CCCC1C2 | O=C1C2C=CCC1N2 | 109.128 | 29.4757 | -0.1442 | 2 | 1 |
66,545 | 3.09295 | 1.82036 | 1.4849 | 4.066 | 70.91 | -0.2365 | -0.0122 | 0.2243 | 906.8884 | 0.124807 | -400.675488 | -400.668694 | -400.667749 | -400.706555 | 27.118 | CC12C3C1N1C3C2C1=O | CC12C3C(=O)N4C3C1C42 | false | CC1C2C3C1C1(C)C2C31 | O=C1C2C3C4C2N1C34 | 121.139 | 29.509 | -0.1547 | 1 | 0 |
129,278 | 3.22683 | 1.64745 | 1.1201 | 4.5962 | 71.7 | -0.2172 | 0.0078 | 0.225 | 1,036.9978 | 0.127421 | -434.074474 | -434.067348 | -434.066404 | -434.106282 | 27.178 | N=C1ON=C2CCCN12 | N=c1onc2n1CCC2 | false | CC1CCC2CCCC12 | N=c1onc2n1CCC2 | 125.131 | 28.6687 | -0.09823 | 4 | 1 |
44,663 | 2.92005 | 1.78584 | 1.56892 | 3.067 | 75.54 | -0.2345 | -0.0162 | 0.2184 | 905.002 | 0.138698 | -384.713381 | -384.706969 | -384.706025 | -384.744063 | 26.772 | O=C1CC2C=CC3C2C13 | O=C1CC2C=CC3C1C23 | false | CC1CC2CCC3C1C23 | O=C1CC2C=CC3C1C23 | 120.151 | 32.724 | 1.0074 | 1 | 0 |
33,891 | 3.63412 | 1.51496 | 1.33181 | 4.1142 | 65.34 | -0.2682 | -0.0126 | 0.2556 | 934.9494 | 0.101944 | -436.62463 | -436.618185 | -436.617241 | -436.655508 | 25.56 | N#CC12OC1C1CC2O1 | N#CC12OC1C1CC2O1 | true | CCC12CC1C1CC2C1 | C1C2OC1C1OC21 | 123.111 | 26.495 | -0.18132 | 3 | 0 |
113,006 | 2.8732 | 1.10616 | 1.00056 | 1.4652 | 71.87 | -0.2538 | -0.0454 | 0.2084 | 1,276.9599 | 0.156581 | -460.152118 | -460.142563 | -460.141619 | -460.187446 | 34.207 | CCC1OC(C=O)C1O | CCC1OC(C=O)C1O | true | CCC1CC(CC)C1C | C1COC1 | 130.143 | 31.0228 | -0.2764 | 3 | 1 |
103,714 | 3.00976 | 1.14659 | 0.97218 | 1.9989 | 79.55 | -0.2361 | 0.037 | 0.2731 | 1,278.2772 | 0.154582 | -422.971183 | -422.960812 | -422.959868 | -423.005876 | 38.785 | CCC1(O)CC1(O)C#C | C#CC1(O)CC1(O)CC | false | CCC1(C)CC1(C)CC | C1CC1 | 126.155 | 33.6406 | -0.1045 | 2 | 2 |
80,902 | 2.06177 | 1.72884 | 1.4853 | 2.6808 | 71.37 | -0.2347 | 0.0582 | 0.2929 | 1,019.5449 | 0.157833 | -460.111511 | -460.102713 | -460.101769 | -460.144069 | 35.108 | CC1(O)C2CC1(O)C2O | CC1(O)C2CC1(O)C2O | true | CC1C2CC1(C)C2(C)C | C1C2CC1C2 | 130.143 | 29.6874 | -1.1371 | 3 | 3 |
87,476 | 3.78218 | 1.2636 | 1.13237 | 1.7472 | 74.79 | -0.2376 | -0.0051 | 0.2325 | 1,101.9618 | 0.135513 | -417.903554 | -417.895695 | -417.894751 | -417.935864 | 30.073 | CN1CC11C2NC1C2=O | CN1CC12C1NC2C1=O | false | CC1C2CC1C21CC1C | O=C1C2NC1C21CN1 | 124.143 | 31.0797 | -1.4063 | 3 | 1 |
109,319 | 1.85425 | 1.59852 | 0.9603 | 0.5572 | 90.95 | -0.2333 | 0.0251 | 0.2583 | 1,300.871 | 0.181902 | -349.944912 | -349.935411 | -349.934467 | -349.979516 | 35.686 | CCC1=CCCC1C#C | C#CC1CCC=C1CC | false | CCC1CCCC1CC | C1=CCCC1 | 120.195 | 39.931 | 2.366 | 0 | 0 |
5,277 | 4.91198 | 1.65838 | 1.24928 | 2.1726 | 67.32 | -0.24 | -0.0497 | 0.1903 | 917.6051 | 0.108528 | -378.79148 | -378.784294 | -378.78335 | -378.823574 | 25.585 | CC(=O)C1=NC=CN1 | CC(=O)c1ncc[nH]1 | false | CC(C)C1CCCC1 | c1c[nH]cn1 | 110.116 | 28.5922 | 0.6123 | 2 | 1 |
74,058 | 2.53533 | 1.39945 | 1.12872 | 4.9149 | 83.58 | -0.2113 | -0.021 | 0.1903 | 1,186.3078 | 0.169558 | -403.20829 | -403.198698 | -403.197754 | -403.242152 | 36.114 | CC1=CC(=O)C(C)(C)N1 | CC1=CC(=O)C(C)(C)N1 | true | CC1CC(C)C(C)(C)C1 | O=C1C=CNC1 | 125.171 | 35.9787 | 0.8411 | 2 | 1 |
126,334 | 2.04954 | 1.58624 | 0.95574 | 1.5705 | 78.72 | -0.2097 | 0.034 | 0.2437 | 1,262.1082 | 0.159978 | -419.229025 | -419.219699 | -419.218755 | -419.263516 | 33.581 | CCC1=CNN=C1OC | CCc1c[nH]nc1OC | false | CCC1CCCC1CC | c1cn[nH]c1 | 126.159 | 34.5177 | 0.9807 | 2 | 1 |
107,195 | 3.46311 | 1.21443 | 1.145 | 3.1413 | 67.63 | -0.2335 | 0.0421 | 0.2756 | 1,112.5848 | 0.134398 | -458.865881 | -458.857739 | -458.856795 | -458.898659 | 31.457 | OCC12OC1C1C(O)C21 | OCC12OC1C1C(O)C12 | false | CCC12CC1C1C(C)C12 | C1C2C1C1OC21 | 128.127 | 27.6766 | -1.2632 | 3 | 2 |
44,619 | 4.37762 | 1.42237 | 1.36672 | 2.4741 | 69.77 | -0.2409 | 0.0217 | 0.2626 | 950.8107 | 0.127494 | -437.871386 | -437.865268 | -437.864324 | -437.901739 | 25.361 | N=C1OC2C3COC2C13 | N=C1OC2C3COC2C13 | true | CC1CC2C3CCC2C13 | N=C1OC2C3COC2C13 | 125.127 | 29.3197 | 0.00727 | 3 | 1 |
72,944 | 2.70057 | 1.70632 | 1.45426 | 1.9316 | 73.58 | -0.2391 | 0.0586 | 0.2977 | 974.3505 | 0.159855 | -422.9651 | -422.95754 | -422.956596 | -422.996964 | 30.446 | OC12CCC1C1OCC21 | OC12CCC1C1OCC12 | false | CC12CCC1C1CCC12 | C1CC2C1C1COC21 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
118,203 | 4.26442 | 0.6451 | 0.62711 | 4.1282 | 80.37 | -0.2456 | 0.0334 | 0.2789 | 1,862.5269 | 0.191178 | -441.516511 | -441.504874 | -441.50393 | -441.555226 | 39.687 | COCC(C)CC(N)=O | COCC(C)CC(N)=O | true | CCCC(C)CC(C)C | 131.175 | 34.8514 | 0.1443 | 2 | 1 | |
89,055 | 3.66111 | 0.89889 | 0.82108 | 1.5127 | 83.08 | -0.2392 | 0.0751 | 0.3143 | 1,500.3217 | 0.193395 | -404.29273 | -404.28301 | -404.282066 | -404.328589 | 35.662 | CC1CC1OCC1CN1 | CC1CC1OCC1CN1 | true | CC1CC1CCC1CC1 | C1NC1COC1CC1 | 127.187 | 35.3117 | 0.3832 | 2 | 1 |
126,629 | 3.36093 | 1.05466 | 0.86025 | 1.396 | 75.24 | -0.2108 | 0.0045 | 0.2153 | 1,362.545 | 0.148017 | -435.280522 | -435.271612 | -435.270667 | -435.315841 | 31.785 | CCCN1N=COC1=N | CCCn1ncoc1=N | false | CCCC1CCCC1C | N=c1[nH]nco1 | 127.147 | 30.6387 | 0.36557 | 4 | 1 |
109,474 | 2.14888 | 1.74025 | 0.99933 | 2.5572 | 70.92 | -0.2266 | -0.033 | 0.1936 | 1,154.3896 | 0.135678 | -455.163755 | -455.154935 | -455.153991 | -455.197502 | 32.287 | COC1C(=O)CN=C1N | COC1C(=O)CN=C1N | true | CCC1C(C)CCC1C | O=C1CC=NC1 | 128.131 | 32.2934 | -1.0587 | 4 | 1 |
8,028 | 3.47625 | 2.00758 | 1.55816 | 4.0112 | 57.72 | -0.2391 | -0.0391 | 0.2001 | 807.8638 | 0.105516 | -419.642521 | -419.635389 | -419.634445 | -419.673957 | 26.482 | OC12COC1C(=O)C2 | O=C1CC2(O)COC12 | false | CC1CC2(C)CCC12 | O=C1CC2COC12 | 114.1 | 24.3138 | -0.9109 | 3 | 1 |
129,860 | 3.29169 | 1.27344 | 0.91996 | 5.5005 | 77.76 | -0.1822 | -0.0573 | 0.1249 | 1,156.4323 | 0.089983 | -448.946584 | -448.938629 | -448.937685 | -448.979031 | 29.472 | NC1=CC2=C(N1)ON=N2 | Nc1cc2nnoc2[nH]1 | false | CC1CC2CCCC2C1 | c1cc2nnoc2[nH]1 | 124.103 | 30.5671 | 0.1331 | 4 | 2 |
96,864 | 2.93335 | 1.38283 | 1.04939 | 3.742 | 79.1 | -0.2418 | 0.0331 | 0.2749 | 1,192.1808 | 0.159314 | -419.198922 | -419.190223 | -419.189278 | -419.232549 | 32.151 | CN=C1OC(C)C2CN12 | CN=C1OC(C)C2CN12 | true | CCC1CC(C)C2CC12 | N=C1OCC2CN12 | 126.159 | 34.4 | 0.0751 | 2 | 0 |
52,834 | 2.72599 | 1.00421 | 0.95062 | 2.2458 | 75.46 | -0.2581 | 0.0028 | 0.2609 | 1,342.1978 | 0.121853 | -437.848554 | -437.83892 | -437.837976 | -437.884842 | 33.243 | CC#CC1(O)COC1=N | CC#CC1(O)COC1=N | true | CCCC1(C)CCC1C | N=C1CCO1 | 125.127 | 32.0785 | -0.25173 | 3 | 2 |
6,409 | 3.8494 | 0.89104 | 0.86909 | 1.2607 | 81.88 | -0.2625 | 0.0775 | 0.34 | 1,483.2479 | 0.221014 | -351.415106 | -351.404271 | -351.403327 | -351.450975 | 39.16 | CC(C)CC(C)CO | CC(C)CC(C)CO | true | CCC(C)CC(C)C | 116.204 | 35.7048 | 1.6609 | 1 | 1 | |
33,046 | 4.66942 | 0.89626 | 0.77785 | 3.1484 | 73.93 | -0.1851 | 0.0427 | 0.2278 | 1,459.036 | 0.135121 | -455.160275 | -455.151163 | -455.150219 | -455.195198 | 32.536 | CCOC1=CNC(=N)O1 | CCOc1c[nH]c(=N)o1 | false | CCCC1CCC(C)C1 | N=c1[nH]cco1 | 128.131 | 30.0824 | 0.48587 | 3 | 2 |
22,731 | 3.18216 | 1.12225 | 0.92083 | 2.1462 | 73.71 | -0.2473 | -0.0107 | 0.2366 | 1,257.4526 | 0.134319 | -455.04543 | -455.036545 | -455.035601 | -455.079514 | 32.955 | ON=C1CC2(CN2)C1O | ON=C1CC2(CN2)C1O | true | CCC1CC2(CC2)C1C | N=C1CC2(CN2)C1 | 128.131 | 30.579 | -1.0768 | 4 | 3 |
44,725 | 2.39492 | 1.74893 | 1.21963 | 1.7625 | 70.85 | -0.2503 | -0.0353 | 0.215 | 1,009.5983 | 0.110602 | -420.565595 | -420.557805 | -420.556861 | -420.598378 | 29.325 | O=C1CC2OC(C#C)C12 | C#CC1OC2CC(=O)C12 | false | CCC1CC2CC(C)C12 | O=C1CC2OCC12 | 122.123 | 30.608 | -0.024 | 2 | 0 |
130,669 | 2.30075 | 0.85927 | 0.81461 | 2.7369 | 60.64 | -0.2671 | -0.122 | 0.1451 | 1,391.0653 | 0.034898 | -483.643747 | -483.63305 | -483.632106 | -483.684494 | 30.516 | O=C1N=NON=C1C#N | N#Cc1nonnc1=O | false | CCC1CCCCC1C | O=c1cnonn1 | 124.059 | 23.078 | -1.30352 | 6 | 0 |
6,063 | 5.04672 | 1.03159 | 0.86594 | 7.5854 | 64.74 | -0.2455 | 0.0078 | 0.2533 | 1,267.4784 | 0.129228 | -417.111817 | -417.102873 | -417.101929 | -417.146017 | 31.4 | CC(=[NH2+])NCC([O-])=O | CC(=[NH2+])NCC(=O)[O-] | false | CC(C)CCC(C)C | 116.12 | 25.6161 | -3.4966 | 2 | 2 | |
130,453 | 6.2979 | 0.78559 | 0.71744 | 20.3686 | 86.77 | -0.1198 | -0.0597 | 0.06 | 1,531.9659 | 0.13801 | -451.222784 | -451.214157 | -451.213213 | -451.25707 | 31.157 | [NH3+]CCC1=NOC(=N)[N-]1 | N=c1[n-]c(CC[NH3+])no1 | false | CCCC1CCC(C)C1 | N=c1[n-]cno1 | 128.135 | 27.1368 | -2.10433 | 3 | 2 |
49,087 | 3.31693 | 1.49549 | 1.23846 | 2.9434 | 79.48 | -0.2449 | -0.0198 | 0.2251 | 1,043.6556 | 0.161036 | -385.888371 | -385.881038 | -385.880094 | -385.920079 | 29.268 | O=CC12CCC3CC1C23 | O=CC12CCC3CC1C32 | false | CCC12CCC3CC1C32 | C1CC2C3CC1C23 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
106,265 | 2.86758 | 1.27155 | 1.10053 | 3.3086 | 80.52 | -0.2386 | 0.0051 | 0.2437 | 1,217.6068 | 0.169331 | -403.109767 | -403.100415 | -403.099471 | -403.143829 | 34.75 | CCC12CC(C)(N1)C2=O | CCC12CC(C)(N1)C2=O | true | CCC12CC(C)(C1)C2C | O=C1C2CC1N2 | 125.171 | 34.1867 | 0.4699 | 2 | 1 |
68,417 | 2.54201 | 1.89142 | 1.45717 | 2.3442 | 75.07 | -0.2217 | 0.0681 | 0.2898 | 965.5805 | 0.159467 | -422.986672 | -422.979088 | -422.978144 | -423.018133 | 31.463 | OC12CC(C1)OC21CC1 | OC12CC(C1)OC21CC1 | true | CC12CC(C1)CC21CC1 | C1C2CC1C1(CC1)O2 | 126.155 | 31.0218 | 0.4427 | 2 | 1 |
53,296 | 2.82244 | 0.88985 | 0.73192 | 3.5932 | 78.53 | -0.2503 | 0.0217 | 0.2719 | 1,556.6449 | 0.133082 | -421.750876 | -421.741411 | -421.740467 | -421.787566 | 32.497 | CC#CC1OC1C1CO1 | CC#CC1OC1C1CO1 | true | CCCC1CC1C1CC1 | C1OC1C1CO1 | 124.139 | 31.851 | 0.1759 | 2 | 0 |
88,395 | 2.46055 | 1.17016 | 1.12792 | 2.0056 | 72.38 | -0.2497 | -0.0388 | 0.2109 | 1,220.1406 | 0.155116 | -460.146824 | -460.136817 | -460.135873 | -460.182119 | 36.376 | CC1OC1C(C)(O)C=O | CC1OC1C(C)(O)C=O | true | CCC(C)(C)C1CC1C | C1CO1 | 130.143 | 31.0228 | -0.2764 | 3 | 1 |
39,556 | 3.90391 | 1.68667 | 1.51652 | 1.0662 | 80.72 | -0.2072 | -0.0034 | 0.2038 | 912.5094 | 0.150671 | -364.761507 | -364.755298 | -364.754354 | -364.791533 | 27.177 | C1C=CC2C3C=CC2N13 | C1=CC2C3C=CC2N3C1 | false | C1CC2C3CCC2C3C1 | C1=CC2C3C=CC2N3C1 | 119.167 | 36.052 | 0.795 | 1 | 0 |
32,983 | 4.37956 | 0.8504 | 0.76122 | 0.3199 | 93.33 | -0.2358 | 0.0047 | 0.2405 | 1,570.1475 | 0.184655 | -350.035189 | -350.026481 | -350.025537 | -350.069462 | 32.906 | CCCC1=CC=CC=C1 | CCCc1ccccc1 | false | CCCC1CCCCC1 | c1ccccc1 | 120.195 | 40.437 | 2.6391 | 0 | 0 |
90,697 | 2.68723 | 1.64064 | 1.33703 | 4.3771 | 77.36 | -0.2403 | -0.0344 | 0.2059 | 1,015.3991 | 0.149611 | -401.975754 | -401.968188 | -401.967244 | -402.007852 | 29.343 | CC1CN2C1C=CC2=O | CC1CN2C(=O)C=CC12 | false | CC1CC2C(C)CCC12 | O=C1C=CC2CCN12 | 123.155 | 33.805 | 0.4031 | 1 | 0 |
61,747 | 3.73349 | 0.89682 | 0.7752 | 3.9172 | 75.55 | -0.2507 | -0.0406 | 0.2101 | 1,417.7967 | 0.120359 | -437.876068 | -437.866079 | -437.865134 | -437.912228 | 33.933 | CN(CC=O)C(=O)C#C | C#CC(=O)N(C)CC=O | false | CCCC(C)C(C)CC | 125.127 | 32.534 | -0.7231 | 2 | 0 | |
34,275 | 3.75622 | 1.55163 | 1.25389 | 4.2417 | 77.66 | -0.2363 | -0.0617 | 0.1746 | 962.5214 | 0.113275 | -379.555585 | -379.548755 | -379.547811 | -379.586597 | 27.078 | N#CC12CC=C3CN1C23 | N#CC12CC=C3CN1C32 | false | CCC12CCC3CC1C32 | C1=C2CN3C(C1)C23 | 118.139 | 31.538 | 0.27668 | 2 | 0 |
81,355 | 2.3979 | 1.42225 | 1.28258 | 1.668 | 84.32 | -0.239 | 0.0807 | 0.3198 | 1,174.0507 | 0.206221 | -388.279714 | -388.270753 | -388.269809 | -388.312582 | 35.559 | CC1C2OC1C(C)C2C | CC1C(C)C2OC1C2C | false | CC1C(C)C2CC1C2C | C1CC2CC1O2 | 126.199 | 36.153 | 1.6757 | 1 | 0 |
51,023 | 2.29155 | 1.3458 | 0.98853 | 3.3661 | 73.18 | -0.2656 | 0.0081 | 0.2737 | 1,204.2943 | 0.121581 | -437.811218 | -437.802109 | -437.801165 | -437.846277 | 31.948 | N=COC1(COC1)C#C | C#CC1(OC=N)COC1 | false | CCCC1(CC)CCC1 | C1COC1 | 125.127 | 32.2517 | 0.01227 | 3 | 1 |
116,484 | 2.49846 | 1.37208 | 1.10001 | 1.9932 | 81.13 | -0.239 | 0.0038 | 0.2429 | 1,209.8681 | 0.183118 | -424.209273 | -424.200289 | -424.199344 | -424.24348 | 33.488 | COC1COCCC=C1 | COC1C=CCCOC1 | false | CCC1CCCCCC1 | C1=CCCOCC1 | 128.171 | 35.373 | 0.9779 | 2 | 0 |
94,857 | 3.54842 | 1.0998 | 1.03632 | 2.7858 | 77.43 | -0.241 | 0.0621 | 0.3031 | 1,235.3896 | 0.18365 | -424.214276 | -424.205757 | -424.204813 | -424.248423 | 32.625 | OC1CCC2(COC2)C1 | OC1CCC2(COC2)C1 | true | CC1CCC2(CCC2)C1 | C1CCC2(C1)COC2 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
73,271 | 2.45214 | 1.68676 | 1.33019 | 1.6718 | 77.76 | -0.2436 | 0.084 | 0.3276 | 1,064.0199 | 0.183591 | -424.221407 | -424.213206 | -424.212261 | -424.253849 | 32.427 | CC12CCCOC1CO2 | CC12CCCOC1CO2 | true | CC12CCCCC1CC2 | C1COC2COC2C1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
2,035 | 4.27598 | 2.47731 | 2.19304 | 1.5782 | 67.38 | -0.225 | 0.0879 | 0.3129 | 708.1312 | 0.160203 | -289.802108 | -289.795116 | -289.794172 | -289.832282 | 27.698 | CC1(C)CC2NC12 | CC1(C)CC2NC21 | false | CC1(C)CC2CC21 | C1CC2NC12 | 97.161 | 29.1097 | 0.7567 | 1 | 1 |
36,785 | 5.7019 | 0.6269 | 0.59346 | 3.7915 | 73.66 | -0.2553 | 0.0046 | 0.2599 | 1,802.889 | 0.146635 | -439.052938 | -439.043596 | -439.042652 | -439.089147 | 31.57 | N#CCOCC1COC1 | N#CCOCC1COC1 | true | CCCCCC1CCC1 | C1COC1 | 127.143 | 30.741 | 0.17298 | 3 | 0 |
20,386 | 4.89564 | 2.1174 | 1.5153 | 4.7871 | 60.25 | -0.2135 | -0.037 | 0.1765 | 768.5863 | 0.097957 | -394.740159 | -394.73418 | -394.733235 | -394.770258 | 22.624 | C1CC2=C(N1)N=NO2 | C1Cc2onnc2N1 | false | C1CC2CCCC2C1 | C1Cc2onnc2N1 | 111.104 | 26.4917 | 0.0376 | 4 | 1 |
107,294 | 3.3126 | 1.30968 | 1.21257 | 1.8153 | 77.71 | -0.226 | 0.0673 | 0.2933 | 1,114.4724 | 0.172207 | -403.073247 | -403.065345 | -403.064401 | -403.105601 | 31.62 | OCC12CN1C1CCC21 | OCC12CN1C1CCC12 | false | CCC12CC1C1CCC12 | C1CC2C1C1CN21 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
127,953 | 3.90143 | 1.20314 | 0.93022 | 1.651 | 78.84 | -0.2423 | -0.0842 | 0.1581 | 1,236.2324 | 0.123812 | -430.223964 | -430.215368 | -430.214424 | -430.25756 | 30.682 | CN=C1NN=NC(C)=N1 | CN=c1nc(C)nn[nH]1 | false | CCC1CCCC(C)C1 | N=c1ncnn[nH]1 | 125.135 | 30.4017 | -0.96138 | 4 | 1 |
102,641 | 2.43604 | 0.88421 | 0.7163 | 1.6122 | 92.84 | -0.2617 | 0.0685 | 0.3302 | 1,742.4029 | 0.249751 | -390.704265 | -390.692277 | -390.691333 | -390.741787 | 43.944 | CCC(CC)CC(C)O | CCC(CC)CC(C)O | true | CCC(CC)CC(C)C | 130.231 | 40.3698 | 2.1935 | 1 | 1 | |
377 | 6.54157 | 2.38245 | 1.86601 | 1.41 | 55.84 | -0.2538 | 0.0395 | 0.2933 | 675.6208 | 0.116766 | -270.38418 | -270.376713 | -270.375769 | -270.415376 | 25.831 | COC(C)C#C | C#CC(C)OC | false | CCC(C)CC | 84.118 | 25.304 | 0.6545 | 1 | 0 | |
114,719 | 2.66178 | 1.55512 | 1.24535 | 3.1134 | 72.11 | -0.2341 | -0.0191 | 0.2149 | 1,061.034 | 0.147933 | -439.076168 | -439.067939 | -439.066994 | -439.109197 | 30.69 | COC1CC2CN2C1=O | COC1CC2CN2C1=O | true | CCC1CC2CC2C1C | O=C1CCC2CN12 | 127.143 | 30.915 | -0.3841 | 2 | 0 |
47,085 | 3.33205 | 1.55203 | 1.11314 | 3.4901 | 68.01 | -0.2611 | -0.053 | 0.2081 | 1,023.8653 | 0.114485 | -457.792389 | -457.785508 | -457.784563 | -457.823974 | 25.983 | O=C1OCC2OCC=C12 | O=C1OCC2OCC=C12 | true | CC1CCC2CCCC12 | O=C1OCC2OCC=C12 | 126.111 | 28.782 | -0.1316 | 3 | 0 |
37,764 | 2.89521 | 2.16087 | 2.04634 | 0.1618 | 81.18 | -0.2267 | 0.0154 | 0.2421 | 819.1752 | 0.163713 | -348.715368 | -348.709701 | -348.708757 | -348.744863 | 25.91 | C1C2C3C=CC4C1C2C34 | C1=CC2C3CC4C1C2C43 | false | C1CC2C3CC4C1C2C43 | C1=CC2C3CC4C1C2C43 | 118.179 | 34.697 | 1.6843 | 0 | 0 |
21,238 | 3.38202 | 1.87606 | 1.22534 | 3.1902 | 64.82 | -0.2195 | -0.0068 | 0.2127 | 954.8287 | 0.118113 | -399.784153 | -399.77626 | -399.775315 | -399.817085 | 27.475 | COC1=C(C)ON=C1 | COc1cnoc1C | false | CCC1CCCC1C | c1cnoc1 | 113.116 | 27.792 | 0.99162 | 3 | 0 |
23,231 | 2.722 | 1.57894 | 1.14905 | 1.5169 | 72.58 | -0.2271 | 0.0236 | 0.2507 | 1,050.5641 | 0.123495 | -437.776744 | -437.768974 | -437.76803 | -437.808752 | 30.439 | ON=C1C2CC3C2C13O | ON=C1C2CC3C2C13O | true | CCC1C2CC3C2C13C | N=C1C2CC3C1C23 | 125.127 | 29.2583 | -0.1728 | 3 | 2 |
5,502 | 3.25258 | 1.88603 | 1.2027 | 3.2172 | 65.62 | -0.2404 | -0.0494 | 0.191 | 938.7477 | 0.10715 | -382.584483 | -382.577209 | -382.576265 | -382.616209 | 26.01 | CC1=COC=C1C=O | Cc1cocc1C=O | false | CCC1CCCC1C | c1ccoc1 | 110.112 | 28.8325 | 1.40052 | 2 | 0 |
81,700 | 2.08458 | 1.88216 | 1.74842 | 1.1995 | 75.42 | -0.243 | 0.016 | 0.259 | 948.0129 | 0.161503 | -423.021129 | -423.013713 | -423.012769 | -423.052546 | 30.17 | OC1C2CC=CCC1O2 | OC1C2CC=CCC1O2 | true | CC1C2CCCCC1C2 | C1=CCC2CC(C1)O2 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
16,025 | 3.59156 | 1.80145 | 1.44389 | 1.696 | 74.29 | -0.2555 | 0.0819 | 0.3373 | 939.0352 | 0.179397 | -349.01336 | -349.006141 | -349.005197 | -349.044516 | 29.013 | C1OC11CCCCC1 | C1CCC2(CC1)CO2 | false | C1CCC2(CC1)CC2 | C1CCC2(CC1)CO2 | 112.172 | 31.768 | 1.7195 | 1 | 0 |
82,072 | 2.55912 | 1.46281 | 1.0369 | 3.9464 | 81.32 | -0.2227 | 0.0359 | 0.2586 | 1,197.0082 | 0.169658 | -403.147724 | -403.138437 | -403.137493 | -403.182331 | 34.192 | CC1C2CC2N1C(C)=O | CC(=O)N1C(C)C2CC21 | false | CC(C)C1C(C)C2CC21 | C1NC2CC12 | 125.171 | 33.877 | 0.6255 | 1 | 0 |
30,993 | 3.29875 | 1.20485 | 0.90666 | 5.1055 | 74.33 | -0.1667 | 0.045 | 0.2116 | 1,250.9577 | 0.138017 | -451.33864 | -451.329844 | -451.3289 | -451.371865 | 33.259 | NCC1=C(N)OC(=N)N1 | N=c1[nH]c(CN)c(N)o1 | false | CCC1CC(C)CC1C | N=c1[nH]cco1 | 128.135 | 31.2172 | -0.87193 | 4 | 4 |
52,140 | 5.67324 | 0.73094 | 0.72103 | 3.9155 | 75.58 | -0.2449 | 0.0178 | 0.2627 | 1,576.9668 | 0.147047 | -438.996913 | -438.98847 | -438.987526 | -439.03206 | 30.321 | N=COCC1C2CC1O2 | N=COCC1C2CC1O2 | true | CCCCC1C2CC1C2 | C1C2CC1O2 | 127.143 | 31.5037 | 0.39737 | 3 | 1 |
13,382 | 5.97424 | 0.9749 | 0.89365 | 1.5954 | 70.88 | -0.2269 | 0.0204 | 0.2473 | 1,282.5661 | 0.153493 | -384.934981 | -384.926429 | -384.925485 | -384.969136 | 29.797 | OCCC1=CCOC1 | OCCC1=CCOC1 | true | CCCC1CCCC1 | C1=CCOC1 | 114.144 | 30.6048 | 0.3254 | 2 | 1 |
100,154 | 2.53624 | 0.86069 | 0.76305 | 3.0777 | 83 | -0.2536 | -0.0243 | 0.2293 | 1,618.3044 | 0.200602 | -425.43635 | -425.424818 | -425.423873 | -425.474241 | 40.716 | CCC(C)(C)OCC=O | CCC(C)(C)OCC=O | true | CCCCC(C)(C)CC | 130.187 | 36.386 | 1.3905 | 2 | 0 | |
54,758 | 2.59353 | 1.39331 | 1.1575 | 3.8907 | 80.33 | -0.2323 | -0.0218 | 0.2105 | 1,163.131 | 0.16954 | -403.089769 | -403.08076 | -403.079816 | -403.123807 | 33.733 | CC(=O)C1N2CC1(C)C2 | CC(=O)C1N2CC1(C)C2 | true | CC(C)C1C2CC1(C)C2 | C1C2CN1C2 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
10,537 | 2.8895 | 1.39442 | 1.05955 | 1.843 | 77.93 | -0.243 | 0.0438 | 0.2869 | 1,177.1711 | 0.163851 | -327.870232 | -327.861194 | -327.86025 | -327.903925 | 33.373 | CCCC1(CN1)C#C | C#CC1(CCC)CN1 | false | CCCC1(CC)CC1 | C1CN1 | 109.172 | 34.4747 | 0.7617 | 1 | 1 |
67,136 | 2.16525 | 1.86366 | 1.53481 | 2.1952 | 74.56 | -0.2343 | 0.0182 | 0.2525 | 969.982 | 0.135614 | -417.937004 | -417.928903 | -417.927959 | -417.96933 | 31.132 | CC12C3CN1C(=N)C23O | CC12C3CN1C(=N)C32O | false | CC1C2CC3C1(C)C23C | N=C1C2C3CN1C32 | 124.143 | 31.2775 | -0.58753 | 2 | 2 |
66,590 | 3.11812 | 1.86376 | 1.58694 | 1.3995 | 73.08 | -0.2477 | 0.0754 | 0.323 | 903.1758 | 0.149926 | -401.897358 | -401.890649 | -401.889705 | -401.928148 | 27.47 | CC12C3C4OCC1C4N23 | CC12C3COC4C3N1C42 | false | CC12C3CCC4C3C1C42 | C1OC2C3C1C1C2N31 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
39,330 | 2.73474 | 1.73958 | 1.3025 | 1.6576 | 80.89 | -0.2397 | 0.0805 | 0.3202 | 1,036.8491 | 0.186063 | -387.096391 | -387.088961 | -387.088017 | -387.128171 | 30.091 | C1C2CCC3COCC123 | C1CC2CC23COCC13 | false | C1CC2CCC3CC23C1 | C1CC2CC23COCC13 | 124.183 | 34.083 | 1.4329 | 1 | 0 |
61,318 | 6.3088 | 0.58507 | 0.54975 | 4.7281 | 90.57 | -0.2779 | -0.0442 | 0.2338 | 1,891.679 | 0.121919 | -363.573008 | -363.563264 | -363.562319 | -363.608369 | 34.388 | CC(CC#CC#N)C#C | C#CC(C)CC#CC#N | false | CCCCCC(C)CC | 117.151 | 36.003 | 1.17278 | 1 | 0 | |
104,135 | 3.51235 | 1.05831 | 1.01829 | 4.3313 | 75.48 | -0.2402 | 0.0352 | 0.2754 | 1,261.8655 | 0.170457 | -440.325945 | -440.316649 | -440.315705 | -440.359902 | 34.817 | COC1(C)CNC(=O)C1 | COC1(C)CNC(=O)C1 | true | CCC1(C)CCC(C)C1 | O=C1CCCN1 | 129.159 | 33.0407 | -0.0886 | 2 | 1 |
30,505 | 3.08814 | 1.50572 | 1.01859 | 1.7207 | 80.7 | -0.1877 | -0.0333 | 0.1543 | 1,120.0898 | 0.125964 | -434.101349 | -434.093236 | -434.092292 | -434.134236 | 30.363 | CN=C1NC=CN=C1O | CN=c1[nH]ccnc1O | false | CCC1CCCCC1C | N=c1cncc[nH]1 | 125.131 | 31.7395 | -0.3542 | 3 | 2 |
132,807 | 2.31522 | 1.80506 | 1.01428 | 0.8546 | 64.13 | -0.2331 | -0.0034 | 0.2297 | 1,040.1168 | 0.088681 | -505.873597 | -505.866516 | -505.865571 | -505.905027 | 27.504 | OC1=C(F)C(F)=CC=C1 | Oc1cccc(F)c1F | false | CC1CCCC(C)C1C | c1ccccc1 | 130.093 | 28.0228 | 1.6704 | 1 | 1 |
16,327 | 3.17855 | 2.06452 | 1.43191 | 2.1262 | 62.09 | -0.2545 | -0.0314 | 0.2231 | 859.521 | 0.118564 | -399.761562 | -399.754196 | -399.753252 | -399.793564 | 27.095 | OCC12CN1CC2=O | O=C1CN2CC12CO | false | CCC12CC1CC2C | O=C1CN2CC12 | 113.116 | 26.3968 | -1.3842 | 3 | 1 |
28,831 | 3.20031 | 1.38409 | 1.03837 | 6.6432 | 82.65 | -0.2169 | -0.0663 | 0.1506 | 1,107.7899 | 0.114146 | -416.845755 | -416.838146 | -416.837202 | -416.877761 | 29.403 | NC1=CC=CC(=O)N=C1 | Nc1cccc(=O)nc1 | false | CC1CCCC(C)CC1 | O=c1cccccn1 | 122.127 | 34.9194 | 0.024 | 3 | 1 |
96,423 | 2.14359 | 1.73492 | 1.23799 | 3.785 | 64.03 | -0.275 | 0.0094 | 0.2844 | 1,024.598 | 0.124956 | -475.019736 | -475.011551 | -475.010607 | -475.052501 | 30.14 | OC1COCOC1C#N | N#CC1OCOCC1O | false | CCC1CCCCC1C | C1COCOC1 | 129.115 | 27.3118 | -0.75622 | 4 | 1 |
16,105 | 4.23259 | 1.61488 | 1.41925 | 0.985 | 78.34 | -0.2338 | 0.0547 | 0.2886 | 936.4327 | 0.154999 | -310.644117 | -310.636845 | -310.635901 | -310.675173 | 29.206 | C#CC12CC1CCC2 | C#CC12CCCC1C2 | false | CCC12CCCC1C2 | C1CC2CC2C1 | 106.168 | 33.224 | 1.8098 | 0 | 0 |
107,820 | 3.20958 | 1.4227 | 1.24032 | 1.722 | 80.52 | -0.2241 | 0.0812 | 0.3054 | 1,101.9319 | 0.183922 | -387.06502 | -387.057148 | -387.056204 | -387.097176 | 31.708 | CCC12CC3C(OC1)C23 | CCC12COC3C(C1)C32 | false | CCC12CCC3C(C1)C32 | C1OC2C3CC1C32 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
96,727 | 1.8421 | 1.22128 | 0.88302 | 4.3271 | 79.95 | -0.2542 | -0.016 | 0.2382 | 1,418.4779 | 0.167288 | -440.31913 | -440.308212 | -440.307268 | -440.356164 | 37.321 | CN=C(OC=O)C(C)C | CN=C(OC=O)C(C)C | true | CCCC(CC)C(C)C | 129.159 | 35.346 | 0.8437 | 3 | 0 | |
80,868 | 2.13517 | 1.72696 | 1.45709 | 1.5282 | 77.42 | -0.241 | 0.0825 | 0.3235 | 1,052.1089 | 0.182651 | -424.217169 | -424.208576 | -424.207632 | -424.249586 | 34.413 | CC1OC2CC1(C)C2O | CC1OC2CC1(C)C2O | true | CC1CC2CC1(C)C2C | C1OC2CC1C2 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
11,201 | 4.90416 | 1.51645 | 1.15933 | 5.2676 | 69.6 | -0.2077 | -0.0399 | 0.1678 | 954.3623 | 0.096207 | -398.643887 | -398.636929 | -398.635985 | -398.675032 | 25.802 | [NH2+]=C1O[C-](C=O)C=C1 | [NH2+]=c1cc[c-](C=O)o1 | false | CCC1CCC(C)C1 | [NH2+]=c1cc[c-]o1 | 111.1 | 24.7489 | -1.5292 | 2 | 1 |
88,573 | 3.46351 | 1.0009 | 0.97318 | 3.0913 | 83.17 | -0.2192 | 0.015 | 0.2341 | 1,327.119 | 0.171325 | -403.124531 | -403.115627 | -403.114683 | -403.159034 | 32.556 | CC1NC1C1=CCOC1 | CC1NC1C1=CCOC1 | true | CC1CC1C1CCCC1 | C1=C(C2CN2)COC1 | 125.171 | 35.2877 | 0.3033 | 2 | 1 |
76,799 | 1.98988 | 1.92184 | 1.23773 | 1.409 | 70.64 | -0.254 | 0.0471 | 0.3011 | 1,062.3744 | 0.157795 | -460.124711 | -460.115658 | -460.114714 | -460.158091 | 34.458 | CC1C(O)C2(CO2)C1O | CC1C(O)C2(CO2)C1O | true | CC1C(C)C2(CC2)C1C | C1CC2(C1)CO2 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
124,295 | 2.79954 | 1.51904 | 0.99072 | 0.1632 | 61.83 | -0.2717 | -0.0809 | 0.1908 | 1,096.081 | 0.087615 | -489.858761 | -489.850749 | -489.849804 | -489.892166 | 28.289 | CC(=O)C1=NON=C1O | CC(=O)c1nonc1O | false | CC(C)C1CCCC1C | c1cnon1 | 128.087 | 25.9673 | -0.0222 | 5 | 1 |
52,405 | 5.26564 | 0.57514 | 0.56316 | 3.0362 | 73.35 | -0.256 | 0.0043 | 0.2603 | 1,922.0366 | 0.158082 | -460.156813 | -460.147306 | -460.146362 | -460.193688 | 32.109 | O=COCCC1COC1 | O=COCCC1COC1 | true | CCCCCC1CCC1 | C1COC1 | 130.143 | 30.942 | 0.1959 | 3 | 0 |
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