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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
110,861 | 2.17616 | 1.27704 | 1.08319 | 1.6443 | 86.47 | -0.2264 | 0.0828 | 0.3092 | 1,315.8355 | 0.204071 | -388.261378 | -388.251398 | -388.250454 | -388.295882 | 37.541 | CCC1C2OC(C)C12C | CCC1C2OC(C)C12C | true | CCC1C2CC(C)C12C | C1OC2CC12 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
45,628 | 5.07485 | 0.99978 | 0.89861 | 2.7654 | 71.41 | -0.2677 | -0.0218 | 0.2459 | 1,274.1282 | 0.125049 | -437.930054 | -437.922384 | -437.92144 | -437.963282 | 28.329 | O=C1CN=C(O1)C1CC1 | O=C1CN=C(C2CC2)O1 | false | CC1CCC(C2CC2)C1 | O=C1CN=C(C2CC2)O1 | 125.127 | 31.118 | 0.3517 | 3 | 0 |
47,973 | 5.77267 | 0.70779 | 0.7005 | 3.0202 | 80.93 | -0.2543 | -0.072 | 0.1823 | 1,581.0736 | 0.110925 | -420.527455 | -420.519374 | -420.51843 | -420.561422 | 28.924 | O=CC#CC12CC(C1)O2 | O=CC#CC12CC(C1)O2 | true | CCCCC12CC(C1)C2 | C1C2CC1O2 | 122.123 | 30.678 | 0.1201 | 2 | 0 |
96,103 | 2.779 | 1.33254 | 1.03589 | 1.8113 | 78.72 | -0.2421 | 0.0779 | 0.32 | 1,208.9452 | 0.183442 | -424.221628 | -424.213238 | -424.212294 | -424.254171 | 33.713 | OC1CCOC2(CC2)C1 | OC1CCOC2(CC2)C1 | true | CC1CCCC2(CC2)C1 | C1CCC2(CC2)OC1 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
29,894 | 3.35884 | 1.50172 | 1.04453 | 4.4612 | 68.76 | -0.263 | -0.055 | 0.208 | 1,066.4601 | 0.102046 | -470.069085 | -470.06127 | -470.060326 | -470.102176 | 27.734 | CN1C=NC(=N)OC1=O | Cn1cnc(=N)oc1=O | false | CC1CCC(C)C(C)C1 | N=c1nc[nH]c(=O)o1 | 127.103 | 27.5987 | -1.14723 | 5 | 1 |
73,255 | 2.38935 | 1.70452 | 1.37862 | 1.4512 | 83.37 | -0.2381 | 0.0221 | 0.2602 | 1,059.6168 | 0.184199 | -387.096536 | -387.088429 | -387.087485 | -387.128851 | 32.234 | CC12COC1CCC=C2 | CC12C=CCCC1OC2 | false | CC12CCCCC1CC2 | C1=CC2COC2CC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
79,373 | 3.19777 | 1.387 | 1.10059 | 1.2428 | 83.81 | -0.2411 | 0.0323 | 0.2734 | 1,132.8533 | 0.146787 | -364.68312 | -364.675198 | -364.674254 | -364.715278 | 31.336 | CC1C2N3CC2(C#C)C13 | C#CC12CN3C1C(C)C32 | false | CCC12CC3C1C(C)C32 | C1C2C3CN2C13 | 119.167 | 34.712 | 0.3221 | 1 | 0 |
107,040 | 3.93399 | 1.13819 | 1.01504 | 2.3576 | 75.76 | -0.2489 | -0.0094 | 0.2395 | 1,227.942 | 0.158787 | -423.014724 | -423.006159 | -423.005215 | -423.047912 | 32.881 | CCC12OC1C(O)C=C2 | CCC12C=CC(O)C1O2 | false | CCC12CCC(C)C1C2 | C1=CC2OC2C1 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
123,717 | 3.59314 | 1.57666 | 1.11061 | 3.3652 | 75.06 | -0.2399 | -0.0051 | 0.2348 | 1,034.4515 | 0.127452 | -400.766439 | -400.759812 | -400.758867 | -400.797552 | 26.182 | C1C=CCC2=C1ON=C2 | C1=CCc2oncc2C1 | false | C1CCC2CCCC2C1 | C1=CCc2oncc2C1 | 121.139 | 33.051 | 1.3294 | 2 | 0 |
41,903 | 2.12824 | 1.99929 | 1.73224 | 1.959 | 76.35 | -0.2398 | 0.0711 | 0.3109 | 956.3527 | 0.187046 | -424.241318 | -424.234025 | -424.233081 | -424.272781 | 29.906 | C1CC2OCC1CCO2 | C1CC2CCC(O1)OC2 | false | C1CC2CCC(C1)CC2 | C1CC2CCC(O1)OC2 | 128.171 | 33.033 | 1.1594 | 2 | 0 |
1,655 | 5.31042 | 1.86131 | 1.39001 | 0.7074 | 47.74 | -0.2429 | -0.0637 | 0.1792 | 798.013 | 0.088215 | -397.686127 | -397.678406 | -397.677462 | -397.718256 | 26.369 | NC(=O)C(=O)CO | NC(=O)C(=O)CO | true | CCC(C)C(C)C | 103.077 | 21.2872 | -1.9669 | 3 | 2 | |
42,955 | 2.51098 | 2.11501 | 1.42947 | 2.8339 | 67.22 | -0.2545 | -0.02 | 0.2345 | 904.8211 | 0.126245 | -437.862416 | -437.855694 | -437.85475 | -437.89374 | 26.266 | O=C1C2COC2C2CN12 | O=C1C2COC2C2CN12 | true | CC1C2CCC2C2CC12 | O=C1C2COC2C2CN12 | 125.127 | 28.731 | -0.7742 | 2 | 0 |
130,034 | 3.45013 | 1.5939 | 1.09856 | 2.8632 | 69.27 | -0.233 | -0.02 | 0.213 | 1,010.9169 | 0.104038 | -432.865294 | -432.8586 | -432.857656 | -432.896233 | 26.254 | NC1=NCC2=C1C=NO2 | NC1=NCc2oncc21 | false | CC1CCC2CCCC12 | C1=NCc2oncc21 | 123.115 | 30.9314 | -0.1065 | 4 | 1 |
14,440 | 4.21159 | 2.01331 | 1.74489 | 1.7531 | 70.62 | -0.2351 | 0.0941 | 0.3291 | 816.0808 | 0.15555 | -347.781856 | -347.77525 | -347.774306 | -347.812151 | 26.785 | CC12CC3OCC1C23 | CC12CC3OCC1C32 | false | CC12CC3CCC1C32 | C1OC2CC3C1C23 | 110.156 | 29.444 | 1.0412 | 1 | 0 |
91,844 | 3.79894 | 1.20245 | 1.09843 | 1.0614 | 79.22 | -0.2107 | 0.0221 | 0.2328 | 1,153.4364 | 0.146725 | -401.887605 | -401.879151 | -401.878207 | -401.920463 | 32.321 | CN1CC2OC2(C1)C#C | C#CC12CN(C)CC1O2 | false | CCC12CC(C)CC1C2 | C1NCC2OC12 | 123.155 | 33.934 | -0.2974 | 2 | 0 |
48,735 | 3.4176 | 1.37559 | 1.1951 | 3.9257 | 73.7 | -0.2436 | -0.0237 | 0.2199 | 1,052.4001 | 0.136209 | -421.774865 | -421.767568 | -421.766624 | -421.806709 | 28.359 | O=CC12CC1C1COC21 | O=CC12CC1C1COC12 | false | CCC12CC1C1CCC12 | C1OC2C1C1CC12 | 124.139 | 29.834 | 0.2202 | 2 | 0 |
3,421 | 4.67867 | 2.84 | 2.07503 | 3.3851 | 56.98 | -0.2314 | -0.0162 | 0.2152 | 633.3246 | 0.115473 | -324.580815 | -324.575075 | -324.57413 | -324.6103 | 22.102 | O=C1CCC2NC12 | O=C1CCC2NC12 | true | CC1CCC2CC12 | O=C1CCC2NC12 | 97.117 | 24.9527 | -0.3103 | 2 | 1 |
62,000 | 3.9634 | 0.80475 | 0.79089 | 1.4577 | 69.61 | -0.2521 | 0.0045 | 0.2566 | 1,455.3736 | 0.133915 | -455.177949 | -455.167967 | -455.167023 | -455.214211 | 34.911 | CC(OCC(N)=O)C#N | CC(C#N)OCC(N)=O | false | CCC(C)CCC(C)C | 128.131 | 30.2214 | -0.59962 | 3 | 1 | |
100,760 | 2.67935 | 0.86488 | 0.79039 | 1.328 | 92.38 | -0.2597 | 0.0713 | 0.331 | 1,676.6855 | 0.24935 | -390.705709 | -390.69367 | -390.692726 | -390.742776 | 44.623 | CCC(O)C(C)C(C)C | CCC(O)C(C)C(C)C | true | CCC(C)C(C)C(C)C | 130.231 | 40.2998 | 2.0494 | 1 | 1 | |
16,313 | 3.17674 | 1.94319 | 1.39774 | 4.1203 | 64.31 | -0.2726 | 0.0033 | 0.2759 | 907.1694 | 0.129941 | -383.743294 | -383.735772 | -383.734828 | -383.775377 | 27.75 | CCC12CC1OC2=O | CCC12CC1OC2=O | true | CCC12CC1CC2C | O=C1OC2CC12 | 112.128 | 27.221 | 0.7119 | 2 | 0 |
107,160 | 4.50525 | 0.98946 | 0.94279 | 1.8458 | 76.4 | -0.2533 | 0.0703 | 0.3236 | 1,301.1575 | 0.158247 | -422.965076 | -422.956548 | -422.955604 | -422.998452 | 32.706 | OCC12CC3(CC3)C1O2 | OCC12CC3(CC3)C1O2 | true | CCC12CC1C1(CC1)C2 | C1CC12CC1OC12 | 126.155 | 30.9738 | 0.3002 | 2 | 1 |
85,904 | 2.61534 | 1.35904 | 1.20961 | 1.7625 | 84.46 | -0.2532 | 0.0843 | 0.3375 | 1,196.4364 | 0.205084 | -388.302317 | -388.292993 | -388.292048 | -388.335599 | 36.661 | CC1CC(C)(C)C2OC12 | CC1CC(C)(C)C2OC12 | true | CC1CC(C)(C)C2CC12 | C1CC2OC2C1 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
90,372 | 2.33556 | 1.62101 | 1.33815 | 3.4829 | 73.52 | -0.256 | 0.0069 | 0.2629 | 1,054.5505 | 0.146335 | -439.068721 | -439.060234 | -439.05929 | -439.101605 | 32.108 | CC1OC2C(=N)OC12C | CC1OC2C(=N)OC12C | true | CC1CC2(C)C(C)CC12 | N=C1OC2COC12 | 127.143 | 31.5517 | 0.53987 | 3 | 1 |
35,694 | 2.50046 | 1.49351 | 1.10484 | 3.3219 | 68.63 | -0.2648 | 0.0067 | 0.2715 | 1,089.8808 | 0.124139 | -437.850601 | -437.842549 | -437.841605 | -437.884235 | 28.769 | N#CC1COC11COC1 | N#CC1COC12COC2 | false | CCC1CCC12CCC2 | C1CC2(COC2)O1 | 125.127 | 28.605 | -0.07462 | 3 | 0 |
72,271 | 2.72382 | 1.86326 | 1.64385 | 0.5507 | 73.6 | -0.2301 | 0.0773 | 0.3074 | 912.0856 | 0.161382 | -422.994714 | -422.987742 | -422.986798 | -423.025453 | 29.534 | OC12CC3COC1CC23 | OC12CC3COC1CC32 | false | CC12CC3CCC1CC32 | C1OC2CC3C1CC23 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
86,471 | 2.50631 | 1.39244 | 1.04405 | 3.0971 | 79.41 | -0.2547 | -0.0049 | 0.2498 | 1,174.5524 | 0.134526 | -380.823283 | -380.814215 | -380.813271 | -380.856937 | 33.778 | CC1CC(N1)(C#C)C#N | C#CC1(C#N)CC(C)N1 | false | CCC1(CC)CC(C)C1 | C1CNC1 | 120.155 | 34.3917 | 0.26378 | 2 | 1 |
54,294 | 2.33954 | 1.59036 | 1.09027 | 2.8817 | 65.69 | -0.2514 | -0.036 | 0.2153 | 1,099.5863 | 0.121568 | -475.050764 | -475.04145 | -475.040506 | -475.085691 | 33.401 | CC(=O)C1(CO1)C(N)=O | CC(=O)C1(C(N)=O)CO1 | false | CC(C)C1(C(C)C)CC1 | C1CO1 | 129.115 | 28.5584 | -1.1703 | 3 | 1 |
58,253 | 2.5203 | 1.13715 | 0.95756 | 2.8631 | 86.11 | -0.2359 | 0.0794 | 0.3154 | 1,381.773 | 0.21537 | -405.525707 | -405.515094 | -405.51415 | -405.560841 | 40.136 | CC(O)C(C)N1CC1C | CC(O)C(C)N1CC1C | true | CC(C)C(C)C1CC1C | C1CN1 | 129.203 | 37.3108 | 0.4598 | 2 | 1 |
66,549 | 3.19203 | 1.77736 | 1.46713 | 2.6604 | 64.18 | -0.2362 | -0.0321 | 0.2041 | 872.3716 | 0.1012 | -436.588783 | -436.582374 | -436.581429 | -436.619441 | 25.891 | OC12C3C1N1C3C(=O)C21 | O=C1C2C3C4N2C1C34O | false | CC1C2C3C1C1(C)C2C31 | O=C1C2C3C4C1N2C34 | 123.111 | 26.6498 | -1.635 | 3 | 1 |
13,732 | 3.06035 | 1.68757 | 1.39449 | 2.2584 | 64.24 | -0.2458 | 0.0676 | 0.3134 | 954.1948 | 0.153062 | -422.035359 | -422.027019 | -422.026075 | -422.068212 | 31.085 | OCCOC1CC1O | OCCOC1CC1O | true | CCCCC1CC1C | C1CC1 | 118.132 | 27.4496 | -0.8715 | 3 | 2 |
50,601 | 2.39192 | 1.71102 | 1.01003 | 6.8472 | 77.09 | -0.2416 | -0.0577 | 0.184 | 1,109.6679 | 0.114203 | -413.005041 | -412.996713 | -412.995769 | -413.039084 | 28.766 | N=CN1CCN=C1C#N | N#CC1=NCCN1C=N | false | CCC1CCCC1CC | C1=NCCN1 | 122.131 | 33.4047 | -0.16885 | 3 | 1 |
37,528 | 3.54141 | 1.87999 | 1.63365 | 1.8178 | 76.05 | -0.2359 | 0.0797 | 0.3156 | 877.7443 | 0.163947 | -385.864548 | -385.858697 | -385.857752 | -385.8945 | 25.711 | C1CC2C3OC4C3C1C24 | C1CC2C3C1C1OC3C21 | false | C1CC2C3C1C1CC3C12 | C1CC2C3C1C1OC3C21 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
5,699 | 4.81756 | 2.10548 | 1.49545 | 0.8704 | 63.19 | -0.1923 | 0.0178 | 0.2101 | 791.7899 | 0.109772 | -382.54932 | -382.543257 | -382.542313 | -382.579705 | 23.022 | C1CC2=C(O1)C=CO2 | c1cc2c(o1)CCO2 | false | C1CC2CCCC2C1 | c1cc2c(o1)CCO2 | 110.112 | 27.907 | 1.2145 | 2 | 0 |
78,160 | 2.27424 | 1.89721 | 1.34851 | 3.2891 | 63.99 | -0.2768 | -0.027 | 0.2498 | 946.0208 | 0.101592 | -473.854606 | -473.847368 | -473.846424 | -473.88641 | 27.59 | OC1C2C1C(=O)OC2=N | N=C1OC(=O)C2C(O)C12 | false | CC1CC(C)C2C(C)C12 | N=C1OC(=O)C2CC12 | 127.099 | 26.8055 | -0.87263 | 4 | 2 |
34,581 | 3.43382 | 1.14236 | 0.8886 | 1.1394 | 99.96 | -0.2057 | -0.0443 | 0.1614 | 1,306.2808 | 0.160229 | -348.745589 | -348.737126 | -348.736182 | -348.778939 | 32.723 | C#CC1=CC=CCCC1 | C#CC1=CC=CCCC1 | true | CCC1CCCCCC1 | C1=CCCCC=C1 | 118.179 | 39.907 | 2.2861 | 0 | 0 |
42,968 | 3.28369 | 1.40349 | 1.06875 | 6.6022 | 75.47 | -0.2648 | -0.0856 | 0.1792 | 1,069.2611 | 0.102267 | -399.582629 | -399.575492 | -399.574548 | -399.614385 | 27.023 | O=C1C2CC2C=C1C#N | N#CC1=CC2CC2C1=O | false | CCC1CC2CC2C1C | O=C1C=CC2CC12 | 119.123 | 30.3 | 0.65518 | 2 | 0 |
18,511 | 6.36948 | 1.16313 | 1.09258 | 5.0181 | 59.46 | -0.2686 | 0.0039 | 0.2726 | 1,044.5787 | 0.105914 | -419.647984 | -419.640893 | -419.639949 | -419.680403 | 25.085 | O=COC1CC2OC12 | O=COC1CC2OC12 | true | CCCC1CC2CC12 | C1CC2OC12 | 114.1 | 24.215 | -0.3009 | 3 | 0 |
132,858 | 3.01474 | 1.35275 | 0.93919 | 5.0995 | 73.58 | -0.2132 | -0.0368 | 0.1764 | 1,171.3661 | 0.11309 | -461.983777 | -461.976015 | -461.975071 | -462.016112 | 29.225 | CC1=CNC(=O)C(F)=C1 | Cc1c[nH]c(=O)c(F)c1 | false | CC1CCC(C)C(C)C1 | O=c1cccc[nH]1 | 127.118 | 31.7577 | 0.82242 | 1 | 1 |
61,391 | 2.82482 | 0.92747 | 0.83949 | 5.9195 | 79.41 | -0.2474 | 0.0322 | 0.2796 | 1,463.0361 | 0.180401 | -420.42014 | -420.409356 | -420.408412 | -420.456086 | 39.848 | CC(C)(O)CC(N)C#N | CC(C)(O)CC(N)C#N | true | CCC(C)CC(C)(C)C | 128.175 | 34.5032 | -0.00172 | 3 | 2 | |
121,271 | 3.83858 | 0.97335 | 0.86085 | 0.7962 | 79.24 | -0.2488 | 0.0871 | 0.3359 | 1,415.5048 | 0.183004 | -424.205959 | -424.197134 | -424.19619 | -424.240049 | 32.839 | COCC1OCC2CC12 | COCC1OCC2CC21 | false | CCCC1CCC2CC12 | C1OCC2CC12 | 128.171 | 33.213 | 0.6677 | 2 | 0 |
70,452 | 2.66503 | 1.41815 | 1.2137 | 1.2404 | 74.48 | -0.2241 | 0.0603 | 0.2844 | 1,104.7686 | 0.158514 | -422.956244 | -422.947977 | -422.947033 | -422.989221 | 32.302 | OC12CC1OC2C1CC1 | OC12CC1OC2C1CC1 | true | CC12CC1CC2C1CC1 | C1CC1C1OC2CC21 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
75,965 | 2.14998 | 1.96449 | 1.06519 | 2.4888 | 72.01 | -0.2534 | -0.0179 | 0.2355 | 1,088.4208 | 0.137493 | -455.185472 | -455.177207 | -455.176263 | -455.218635 | 30.362 | CN1C(=N)COCC1=O | CN1C(=N)COCC1=O | true | CC1CCCC(C)C1C | N=C1COCC(=O)N1 | 128.131 | 31.3157 | -0.54773 | 3 | 1 |
117,854 | 4.13484 | 0.77086 | 0.71884 | 1.4598 | 80.65 | -0.2333 | 0.0442 | 0.2775 | 1,633.3312 | 0.157007 | -419.184212 | -419.173844 | -419.1729 | -419.220132 | 37.206 | CCOC(N)=NCC#C | C#CCN=C(N)OCC | false | CCCCC(C)CCC | 126.159 | 36.9484 | -0.0292 | 2 | 1 | |
100,186 | 2.04217 | 1.35316 | 1.08455 | 3.8018 | 74.48 | -0.25 | -0.0258 | 0.2242 | 1,249.485 | 0.178036 | -461.373464 | -461.362479 | -461.361535 | -461.409138 | 39.977 | CCC(O)(C=O)C(C)O | CCC(O)(C=O)C(C)O | true | CCC(C)(CC)C(C)C | 132.159 | 32.9856 | -0.2928 | 3 | 2 | |
4,878 | 4.75968 | 1.41827 | 1.16395 | 4.6702 | 63.9 | -0.2115 | 0.027 | 0.2385 | 1,014.3182 | 0.119364 | -399.864771 | -399.857186 | -399.856242 | -399.896973 | 27.53 | CCC1=CNC(=O)O1 | CCc1c[nH]c(=O)o1 | false | CCC1CCC(C)C1 | O=c1[nH]cco1 | 113.116 | 28.7067 | 0.5303 | 2 | 1 |
24,221 | 3.88364 | 1.55909 | 1.21942 | 0.7784 | 77.71 | -0.2026 | 0.022 | 0.2246 | 1,004.115 | 0.139458 | -384.707758 | -384.701339 | -384.700395 | -384.73836 | 26.665 | C1C2CC3=C(C=CO3)C12 | c1cc2c(o1)CC1CC21 | false | C1CC2CC3CC3C2C1 | c1cc2c(o1)CC1CC21 | 120.151 | 33.26 | 1.9392 | 1 | 0 |
102,268 | 2.18108 | 1.16323 | 0.79335 | 6.5731 | 69.6 | -0.2573 | 0.0095 | 0.2668 | 1,369.5667 | 0.13652 | -455.19061 | -455.181373 | -455.180428 | -455.225456 | 32.791 | [NH3+]CC(CC([O-])=O)C#N | N#CC(C[NH3+])CC(=O)[O-] | false | CCC(CC)CC(C)C | 128.131 | 26.4821 | -2.49192 | 3 | 1 | |
125,181 | 3.2282 | 1.49844 | 1.04359 | 3.4952 | 75.47 | -0.2275 | 0.0154 | 0.2429 | 1,114.612 | 0.138191 | -418.024199 | -418.016091 | -418.015146 | -418.05829 | 28.998 | CC1=C2COCC2=NN1 | Cc1[nH]nc2c1COC2 | false | CC1CCC2CCCC12 | c1[nH]nc2c1COC2 | 124.143 | 31.8177 | 0.74832 | 2 | 1 |
17,525 | 4.55346 | 1.72681 | 1.59419 | 0.96 | 67.11 | -0.2412 | 0.0564 | 0.2976 | 848.6879 | 0.143258 | -363.796997 | -363.789976 | -363.789032 | -363.82832 | 26.993 | OCC12CC3C(C1)N23 | OCC12CC3C(C1)N32 | false | CCC12CC3C(C1)C32 | C1C2CC3C1N23 | 111.144 | 28.4658 | -0.4223 | 2 | 1 |
90,223 | 2.56238 | 1.65024 | 1.47827 | 1.8055 | 80.83 | -0.2267 | 0.058 | 0.2848 | 1,030.9342 | 0.182761 | -387.018249 | -387.010224 | -387.00928 | -387.050446 | 32.399 | CC1CC23CCC12CO3 | CC1CC23CCC12CO3 | true | CC1CC23CCC12CC3 | C1CC23CCC12CO3 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
70,519 | 2.76502 | 1.59531 | 1.20014 | 1.1357 | 83.29 | -0.2083 | -0.0231 | 0.1852 | 1,068.6392 | 0.160493 | -385.884453 | -385.876558 | -385.875614 | -385.916418 | 31.948 | OC12CC1CC=CC=C2 | OC12C=CC=CCC1C2 | false | CC12CCCCCC1C2 | C1=CCC2CC2C=C1 | 122.167 | 35.9538 | 1.2535 | 1 | 1 |
62,077 | 3.36787 | 0.82867 | 0.77819 | 2.4215 | 73.03 | -0.2477 | -0.0378 | 0.2099 | 1,518.7281 | 0.156556 | -460.13663 | -460.127056 | -460.126112 | -460.172443 | 34.318 | OC(COC1CC1)C=O | O=CC(O)COC1CC1 | false | CCC(C)CCC1CC1 | C1CC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
85,830 | 2.41691 | 1.26281 | 1.10256 | 2.85 | 77.55 | -0.2301 | 0.0132 | 0.2433 | 1,210.5064 | 0.156965 | -419.194137 | -419.184352 | -419.183408 | -419.228448 | 35.737 | CC1N(C)CC1(O)C#N | CC1N(C)CC1(O)C#N | true | CCC1(C)CC(C)C1C | C1CNC1 | 126.159 | 32.6548 | -0.42502 | 3 | 1 |
9,299 | 5.14013 | 0.95962 | 0.82098 | 2.9902 | 76.02 | -0.2455 | -0.0091 | 0.2364 | 1,380.0783 | 0.152744 | -381.153516 | -381.144324 | -381.143379 | -381.187717 | 31.964 | CCN=CN(C)C=O | CCN=CN(C)C=O | true | CCCCC(C)CC | 114.148 | 32.86 | 0.1228 | 2 | 0 | |
98,614 | 4.5007 | 0.96012 | 0.87945 | 1.0585 | 69.55 | -0.2506 | -0.0432 | 0.2074 | 1,305.5663 | 0.134484 | -458.89406 | -458.88589 | -458.884945 | -458.928174 | 30.257 | OCC(=O)C1C2CC1O2 | O=C(CO)C1C2CC1O2 | false | CCC(C)C1C2CC1C2 | C1C2CC1O2 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
120,499 | 3.21772 | 0.89277 | 0.77632 | 0.9964 | 81.4 | -0.2328 | 0.0163 | 0.249 | 1,530.7087 | 0.18135 | -424.230078 | -424.220374 | -424.21943 | -424.265378 | 35.428 | CC1OC(CCO)C=C1 | CC1C=CC(CCO)O1 | false | CCCC1CCC(C)C1 | C1=CCOC1 | 128.171 | 35.1778 | 0.7123 | 2 | 1 |
91,303 | 2.53046 | 1.59139 | 1.16731 | 3.6347 | 75.34 | -0.255 | 0.0211 | 0.2762 | 1,073.9956 | 0.148124 | -401.931408 | -401.923293 | -401.922349 | -401.964388 | 30.677 | CC1OC2CC(C#N)C12 | CC1OC2CC(C#N)C12 | true | CCC1CC2CC(C)C12 | C1CC2OCC12 | 123.155 | 31.545 | 0.93338 | 2 | 0 |
2,907 | 5.83573 | 2.23257 | 1.8583 | 1.6767 | 50.61 | -0.2518 | -0.036 | 0.2157 | 658.1344 | 0.090843 | -360.529678 | -360.523608 | -360.522664 | -360.560282 | 20.771 | O=CC1COC=N1 | O=CC1COC=N1 | true | CCC1CCCC1 | C1=NCCO1 | 99.089 | 24.296 | -0.3876 | 3 | 0 |
88,865 | 3.3612 | 1.18061 | 1.04211 | 2.4863 | 74.84 | -0.2464 | 0.068 | 0.3144 | 1,216.6245 | 0.172207 | -440.2534 | -440.244754 | -440.24381 | -440.28737 | 31.895 | CC1NC1C1COCO1 | CC1NC1C1COCO1 | true | CC1CC1C1CCCC1 | C1OCC(C2CN2)O1 | 129.159 | 32.0777 | -0.2804 | 3 | 1 |
72,763 | 3.22109 | 1.39651 | 1.16325 | 2.8522 | 76.39 | -0.238 | -0.0478 | 0.1902 | 1,067.6518 | 0.135972 | -421.831799 | -421.824104 | -421.82316 | -421.863862 | 30.382 | OC12CCC1=CC(=O)C2 | O=C1C=C2CCC2(O)C1 | false | CC1CC2CCC2(C)C1 | O=C1C=C2CCC2C1 | 124.139 | 31.8908 | 0.4105 | 2 | 1 |
111,914 | 2.23269 | 1.47621 | 0.93372 | 5.5254 | 67.61 | -0.2394 | -0.0038 | 0.2356 | 1,198.5636 | 0.125833 | -471.257098 | -471.248624 | -471.24768 | -471.290386 | 31.592 | NC1=NC(CO)C(=O)N1 | NC1=NC(CO)C(=O)N1 | true | CCC1CC(C)CC1C | O=C1CN=CN1 | 129.119 | 30.6389 | -2.2082 | 4 | 3 |
70,419 | 2.76144 | 1.51167 | 1.29643 | 1.3216 | 82.26 | -0.2345 | 0.0834 | 0.3179 | 1,091.6456 | 0.182375 | -387.051798 | -387.04328 | -387.042336 | -387.084872 | 33.065 | CC12CC1CC21CCO1 | CC12CC1CC21CCO1 | true | CC12CC1CC21CCC1 | C1CC2(CC3CC32)O1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
86,407 | 2.3254 | 1.58669 | 1.21794 | 1.9969 | 78.17 | -0.2411 | 0.0799 | 0.321 | 1,131.654 | 0.181527 | -424.222199 | -424.213123 | -424.212178 | -424.256392 | 34.463 | CC1CC2(CO2)C(C)O1 | CC1CC2(CO2)C(C)O1 | true | CC1CC(C)C2(CC2)C1 | C1CC2(CO1)CO2 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
28,325 | 4.57099 | 1.18568 | 0.96434 | 1.8405 | 84.7 | -0.1663 | 0.0574 | 0.2236 | 1,225.5203 | 0.163072 | -382.114592 | -382.106652 | -382.105708 | -382.146839 | 31.079 | NC1=CN2CCCC2=C1 | Nc1cc2n(c1)CCC2 | false | CC1CC2CCCC2C1 | c1cc2n(c1)CCC2 | 122.171 | 37.1654 | 1.0165 | 2 | 1 |
132,944 | 2.37599 | 1.74279 | 1.01156 | 6.7422 | 72.34 | -0.2151 | -0.0186 | 0.1965 | 1,092.2333 | 0.112988 | -461.969004 | -461.961111 | -461.960167 | -462.001371 | 29.693 | CC1=CNC=C(F)C1=O | Cc1c[nH]cc(F)c1=O | false | CC1CCCC(C)C1C | O=c1cc[nH]cc1 | 127.118 | 31.7577 | 0.82242 | 1 | 1 |
133,417 | 6.16259 | 1.05212 | 0.89869 | 4.4514 | 62.93 | -0.2829 | -0.1141 | 0.1688 | 1,118.2957 | 0.054373 | -471.758261 | -471.751692 | -471.750748 | -471.789713 | 23.527 | FC1=CN=C(N=N1)C#N | N#Cc1ncc(F)nn1 | false | CCC1CCC(C)CC1 | c1cnncn1 | 124.078 | 24.5 | -0.11762 | 4 | 0 |
100,127 | 3.66607 | 0.70949 | 0.69056 | 1.4129 | 88.17 | -0.2574 | 0.0602 | 0.3175 | 1,727.5604 | 0.201898 | -388.260107 | -388.248657 | -388.247712 | -388.296689 | 41.921 | CC(C)(CO)CCC#C | C#CCCC(C)(C)CO | false | CCCCC(C)(C)CC | 126.199 | 38.9338 | 1.4183 | 1 | 1 | |
112,850 | 3.16597 | 1.18002 | 0.97012 | 2.1391 | 70.98 | -0.2545 | 0.0739 | 0.3285 | 1,245.0936 | 0.158828 | -460.135937 | -460.127271 | -460.126327 | -460.16956 | 32.4 | COC1CC(O)C2OC12 | COC1CC(O)C2OC12 | true | CCC1CC(C)C2CC12 | C1CC2OC2C1 | 130.143 | 30.0818 | -0.4666 | 3 | 1 |
44,930 | 3.18241 | 1.52589 | 1.50156 | 3.8895 | 61 | -0.2599 | -0.0185 | 0.2414 | 904.8229 | 0.103788 | -473.887444 | -473.881053 | -473.880109 | -473.918267 | 25.318 | O=C1NC2CC1OC2=O | O=C1OC2CC1NC2=O | false | CC1CC2CC1CC2C | O=C1OC2CC1NC2=O | 127.099 | 26.4277 | -1.1997 | 3 | 1 |
105,963 | 3.23548 | 1.49684 | 1.20954 | 2.9384 | 67.35 | -0.2162 | 0.0507 | 0.2669 | 1,016.4571 | 0.12347 | -437.744859 | -437.737308 | -437.736364 | -437.776801 | 29.564 | OCC12C3C4C(N13)C24O | OCC12C3C4C(N31)C42O | false | CCC12C3C4C(C31)C42C | C12C3C1N1C2C31 | 125.127 | 27.6716 | -1.8416 | 3 | 2 |
20,094 | 4.2292 | 1.52886 | 1.38139 | 0.2516 | 79.15 | -0.2292 | 0.0909 | 0.3202 | 990.7829 | 0.178335 | -311.82693 | -311.819518 | -311.818574 | -311.85869 | 29.436 | C1CC1C12CC1CC2 | C1CC1C12CCC1C2 | false | C1CC1C12CCC1C2 | C1CC1C12CCC1C2 | 108.184 | 32.498 | 2.1965 | 0 | 0 |
25,924 | 2.81185 | 1.63376 | 1.04111 | 2.3968 | 73.51 | -0.1999 | -0.0317 | 0.1682 | 1,092.4279 | 0.125329 | -434.140432 | -434.13222 | -434.131276 | -434.173134 | 31.074 | CC(=O)N1C=CN=C1N | CC(=O)n1ccnc1N | false | CC(C)C1CCCC1C | c1c[nH]cn1 | 125.131 | 32.9399 | 0.1254 | 4 | 1 |
85,573 | 2.7994 | 1.39534 | 1.01899 | 0.6823 | 69.98 | -0.251 | 0.0135 | 0.2645 | 1,145.5598 | 0.137634 | -455.222647 | -455.21405 | -455.213106 | -455.257302 | 31.217 | CC1NC(=O)CNC1=O | CC1NC(=O)CNC1=O | true | CC1CCC(C)C(C)C1 | O=C1CNC(=O)CN1 | 128.131 | 30.6144 | -1.3791 | 2 | 2 |
88,684 | 3.25575 | 0.9325 | 0.85461 | 1.6504 | 84.12 | -0.246 | 0.0729 | 0.3189 | 1,490.4094 | 0.191779 | -404.316029 | -404.305761 | -404.304817 | -404.35174 | 37.755 | CC1NC1C1OC1(C)C | CC1NC1C1OC1(C)C | true | CC1CC1C1CC1(C)C | C1NC1C1CO1 | 127.187 | 35.3377 | 0.5241 | 2 | 1 |
114,522 | 2.55904 | 1.36979 | 1.06484 | 1.0297 | 85.7 | -0.2418 | 0.0703 | 0.312 | 1,249.7124 | 0.205753 | -388.255061 | -388.245792 | -388.244847 | -388.289337 | 35.244 | COC1CC2CC(C)C12 | COC1CC2CC(C)C21 | false | CCC1CC2CC(C)C12 | C1CC2CCC12 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
67,297 | 3.12425 | 1.60238 | 1.30807 | 1.8028 | 71.91 | -0.2338 | 0.0868 | 0.3206 | 991.4604 | 0.134392 | -421.705829 | -421.698411 | -421.697467 | -421.737433 | 29.324 | CC12C3OC1C3C21OC1 | CC12C3OC1C3C21CO1 | false | CC12C3CC1C3C21CC1 | C1OC12C1C3OC1C32 | 124.139 | 28.941 | 0.1725 | 2 | 0 |
14,501 | 3.87458 | 2.03128 | 1.55888 | 1.6106 | 64.05 | -0.2465 | 0.0279 | 0.2744 | 804.0843 | 0.104911 | -382.422336 | -382.415175 | -382.414231 | -382.453308 | 27.706 | OC1(C#C)C2CC1O2 | C#CC1(O)C2CC1O2 | false | CCC1(C)C2CC1C2 | C1C2CC1O2 | 110.112 | 27.0608 | -0.4782 | 2 | 1 |
130,130 | 4.36719 | 1.12348 | 0.96086 | 1.6609 | 72.3 | -0.208 | 0.0239 | 0.232 | 1,205.748 | 0.127301 | -430.245532 | -430.237657 | -430.236712 | -430.279498 | 29.393 | NC1=NNC(=N1)N1CC1 | Nc1n[nH]c(N2CC2)n1 | false | CC1CCC(C2CC2)C1 | c1n[nH]c(N2CC2)n1 | 125.135 | 33.0081 | -0.7931 | 4 | 2 |
68,763 | 2.38727 | 1.70669 | 1.19824 | 3.4115 | 79.35 | -0.2248 | -0.0117 | 0.2131 | 1,098.7233 | 0.170411 | -403.172933 | -403.163967 | -403.163023 | -403.206145 | 34.314 | CC12CCC(=O)C1(C)N2 | CC12CCC(=O)C1(C)N2 | true | CC1CCC2(C)CC12C | O=C1CCC2NC12 | 125.171 | 34.1867 | 0.4699 | 2 | 1 |
64,401 | 2.21778 | 1.43085 | 1.11931 | 1.8497 | 79.01 | -0.2508 | -0.0268 | 0.224 | 1,188.5905 | 0.180821 | -424.251152 | -424.241601 | -424.240657 | -424.2866 | 35.395 | CC1(C)OCCC1C=O | CC1(C)OCCC1C=O | true | CCC1CCCC1(C)C | C1CCOC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
24,308 | 3.06628 | 2.25483 | 1.48802 | 2.4173 | 74.13 | -0.195 | -0.0165 | 0.1785 | 854.0581 | 0.127265 | -400.680551 | -400.674335 | -400.673391 | -400.710969 | 25.41 | C1C2COC3=C2N1C=C3 | c1cn2c3c1OCC3C2 | false | C1CC2CC3CCC1C23 | c1cn2c3c1OCC3C2 | 121.139 | 32.668 | 0.9777 | 2 | 0 |
81,378 | 2.19284 | 1.71809 | 1.54053 | 1.3441 | 77.41 | -0.2307 | 0.0766 | 0.3073 | 1,032.609 | 0.183617 | -424.213576 | -424.205368 | -424.204423 | -424.245725 | 32.705 | CC1C2COC(C)C1O2 | CC1OCC2OC1C2C | false | CC1CCC2CC1C2C | C1OCC2CC1O2 | 128.171 | 33.239 | 0.8086 | 2 | 0 |
43,610 | 2.39203 | 1.39389 | 1.01808 | 3.2247 | 75.35 | -0.2567 | 0 | 0.2567 | 1,145.496 | 0.097651 | -399.490418 | -399.481667 | -399.480723 | -399.524168 | 32.49 | O=C1CC(N1)(C#C)C#C | C#CC1(C#C)CC(=O)N1 | false | CCC1(CC)CC(C)C1 | O=C1CCN1 | 119.123 | 33.1567 | -0.4885 | 1 | 1 |
49,946 | 2.24715 | 1.26852 | 0.97939 | 3.7162 | 74.94 | -0.2686 | -0.0532 | 0.2154 | 1,198.389 | 0.098088 | -399.516864 | -399.508068 | -399.507124 | -399.550713 | 31.456 | O=CC1CC1(C#C)C#N | C#CC1(C#N)CC1C=O | false | CCC1CC1(CC)CC | C1CC1 | 119.123 | 31.05 | 0.34838 | 2 | 0 |
45,443 | 2.54753 | 1.74115 | 1.72246 | 4.3454 | 66.81 | -0.249 | 0.007 | 0.2561 | 905.7259 | 0.139192 | -459.009826 | -459.002976 | -459.002032 | -459.041095 | 27.039 | O=C1OC2CCC1OC2 | O=C1OC2CCC1OC2 | true | CC1CC2CCC1CC2 | O=C1OC2CCC1OC2 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
111,537 | 3.44348 | 1.14583 | 1.05504 | 1.9905 | 75.62 | -0.2321 | 0.0682 | 0.3003 | 1,205.6918 | 0.15842 | -422.953625 | -422.945208 | -422.944264 | -422.986935 | 32.461 | OCC1C2OC3(CC3)C12 | OCC1C2OC3(CC3)C12 | true | CCC1C2CC3(CC3)C12 | C1C2OC3(CC3)C12 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
68,699 | 2.09501 | 1.7616 | 1.17766 | 3.0523 | 78.71 | -0.2467 | 0.011 | 0.2578 | 1,078.7521 | 0.122073 | -400.69493 | -400.686435 | -400.68549 | -400.727802 | 32.333 | CC12CC1(C#C)C(=N)O2 | C#CC12CC1(C)OC2=N | false | CCC12CC1(C)CC2C | N=C1OC2CC12 | 121.139 | 33.0997 | 0.77587 | 2 | 1 |
54,416 | 2.48279 | 1.56201 | 1.21471 | 2.7691 | 77.54 | -0.2261 | -0.016 | 0.2101 | 1,094.7464 | 0.157478 | -423.024487 | -423.015549 | -423.014605 | -423.058134 | 33.912 | CC(=O)C12CC1(O)CC2 | CC(=O)C12CCC1(O)C2 | false | CC(C)C12CCC1(C)C2 | C1CC2CC12 | 126.155 | 31.9148 | 0.4904 | 2 | 1 |
45,928 | 3.02338 | 1.47745 | 1.0038 | 2.0988 | 66.35 | -0.2516 | -0.0657 | 0.1859 | 1,083.515 | 0.103644 | -470.082286 | -470.074764 | -470.073819 | -470.114832 | 27.748 | N=C1NCC(=O)NC1=O | N=C1NCC(=O)NC1=O | true | CC1CCC(C)C(C)C1 | N=C1NCC(=O)NC1=O | 127.103 | 28.8791 | -1.79033 | 3 | 3 |
102,535 | 1.9533 | 1.17026 | 0.86558 | 3.4531 | 82.79 | -0.2388 | -0.0164 | 0.2224 | 1,464.039 | 0.201677 | -425.43165 | -425.420059 | -425.419115 | -425.469476 | 40.086 | CCC(OC)C(C)C=O | CCC(OC)C(C)C=O | true | CCC(C)C(CC)CC | 130.187 | 36.316 | 1.2464 | 2 | 0 | |
124,919 | 2.02975 | 1.90119 | 0.98849 | 1.4481 | 71.63 | -0.2502 | -0.0369 | 0.2133 | 1,114.97 | 0.101214 | -432.892475 | -432.884064 | -432.88312 | -432.925778 | 30.201 | CC1=C(C#N)C(N)=NO1 | Cc1onc(N)c1C#N | false | CCC1C(C)CCC1C | c1cnoc1 | 123.115 | 30.3674 | 0.4369 | 4 | 1 |
100,808 | 3.70599 | 0.76582 | 0.66699 | 5.0534 | 83.51 | -0.2837 | 0.0323 | 0.316 | 1,708.3232 | 0.191709 | -404.371492 | -404.360435 | -404.359491 | -404.408214 | 39.497 | CCC(C)C(O)CC#N | CCC(C)C(O)CC#N | true | CCCC(C)C(C)CC | 127.187 | 35.6918 | 1.30708 | 2 | 1 | |
106,278 | 2.6219 | 1.30686 | 1.05969 | 1.5659 | 86.69 | -0.2274 | 0.0916 | 0.3189 | 1,283.3822 | 0.203358 | -388.25145 | -388.24153 | -388.240586 | -388.285694 | 37.937 | CCC12CC(C)(O1)C2C | CCC12CC(C)(O1)C2C | true | CCC12CC(C)(C1)C2C | C1C2CC1O2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
92,730 | 2.34909 | 1.41411 | 1.10872 | 1.4959 | 78.16 | -0.2327 | -0.0199 | 0.2128 | 1,178.0483 | 0.158602 | -423.061809 | -423.05284 | -423.051896 | -423.095558 | 33.676 | CC1=CCC(O)C(=O)C1 | CC1=CCC(O)C(=O)C1 | true | CC1CCC(C)C(C)C1 | O=C1CC=CCC1 | 126.155 | 34.0048 | 0.6565 | 2 | 1 |
23,907 | 4.2244 | 1.03846 | 1.02095 | 2.7148 | 54.73 | -0.2367 | 0.0714 | 0.3081 | 1,184.6442 | 0.126529 | -511.426036 | -511.41736 | -511.416415 | -511.460379 | 30.328 | CCNCC(F)(F)F | CCNCC(F)(F)F | true | CCCCC(C)(C)C | 127.109 | 24.5987 | 1.1582 | 1 | 1 | |
108,929 | 3.37327 | 1.24545 | 1.02566 | 1.5201 | 77.06 | -0.2135 | 0.0572 | 0.2707 | 1,216.6493 | 0.159287 | -419.210738 | -419.201914 | -419.200969 | -419.243964 | 33.325 | COC1=NC2(C)CC2N1 | COC1=NC2(C)CC2N1 | true | CCC1CC2CC2(C)C1 | C1=NC2CC2N1 | 126.159 | 34.3897 | 0.123 | 3 | 1 |
73,885 | 2.51476 | 1.56729 | 1.12063 | 5.9036 | 75.78 | -0.2137 | -0.036 | 0.1777 | 1,076.1832 | 0.124869 | -437.857172 | -437.849465 | -437.848521 | -437.889371 | 29.553 | NC1=C(C=O)C2CC1O2 | NC1=C(C=O)C2CC1O2 | true | CCC1C2CC(C2)C1C | C1=CC2CC1O2 | 125.127 | 30.5554 | -0.4308 | 3 | 1 |
92,665 | 2.38862 | 1.76878 | 1.44385 | 1.751 | 70.77 | -0.2321 | 0.0582 | 0.2903 | 989.644 | 0.16034 | -460.129541 | -460.12153 | -460.120586 | -460.162305 | 30.889 | OC1CC2OCCOC12 | OC1CC2OCCOC12 | true | CC1CC2CCCCC12 | C1COC2CCC2O1 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
80,563 | 2.23787 | 1.47981 | 1.22522 | 1.1877 | 85.79 | -0.2281 | 0.081 | 0.3091 | 1,199.055 | 0.204878 | -388.299061 | -388.289486 | -388.288542 | -388.332914 | 36.84 | CC1C2CC(C)OC12C | CC1CC2C(C)C2(C)O1 | false | CC1CC2C(C)C2(C)C1 | C1CC2CC2O1 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
110,154 | 2.5491 | 1.17042 | 0.88591 | 3.126 | 75.26 | -0.2897 | -0.0131 | 0.2766 | 1,311.5753 | 0.135462 | -418.020799 | -418.011878 | -418.010934 | -418.055059 | 31.899 | CCC1C(OC1=N)C#N | CCC1C(=N)OC1C#N | false | CCC1CC(C)C1CC | N=C1CCO1 | 124.143 | 31.9937 | 0.91225 | 3 | 1 |
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