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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
90,766 | 3.23472 | 1.32044 | 1.14358 | 1.5424 | 77.56 | -0.2395 | 0.0745 | 0.314 | 1,151.1378 | 0.183242 | -424.220705 | -424.212088 | -424.211143 | -424.253865 | 33.262 | CC1CC2C1OCC2O | CC1CC2C(O)COC12 | false | CC1CC2C(C)CCC12 | C1CC2CCC2O1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
84,432 | 2.42462 | 1.68926 | 1.24217 | 2.3465 | 75.86 | -0.24 | -0.0088 | 0.2311 | 1,070.8747 | 0.157274 | -423.023654 | -423.01465 | -423.013706 | -423.056757 | 34.576 | CC12OC1(C)C(O)C=C2 | CC12C=CC(O)C1(C)O2 | false | CC1CCC2(C)CC12C | C1=CC2OC2C1 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
12,918 | 3.00019 | 1.68279 | 1.37449 | 2.283 | 71.08 | -0.228 | 0.0628 | 0.2908 | 986.9694 | 0.1654 | -365.011525 | -365.003223 | -365.002279 | -365.04414 | 31.214 | CC12CCN1C2CO | CC12CCN1C2CO | true | CCC1C2CCC12C | C1CN2CC12 | 113.16 | 30.6018 | -0.1747 | 2 | 1 |
29,474 | 3.3313 | 1.68848 | 1.12108 | 4.5773 | 69.24 | -0.181 | 0.0328 | 0.2138 | 988.0335 | 0.103961 | -432.896772 | -432.889494 | -432.88855 | -432.928097 | 28.169 | OC1=CNC2=C1N=CN2 | Oc1c[nH]c2[nH]cnc12 | false | CC1CCC2CCCC12 | c1cc2nc[nH]c2[nH]1 | 123.115 | 32.1092 | 0.5966 | 2 | 3 |
115,452 | 4.18405 | 0.88745 | 0.8381 | 2.4704 | 73.37 | -0.2552 | -0.0258 | 0.2294 | 1,412.3842 | 0.158325 | -460.174016 | -460.16479 | -460.163846 | -460.209328 | 32.339 | COC1CC(CO1)C=O | COC1CC(C=O)CO1 | false | CCC1CCC(CC)C1 | C1CCOC1 | 130.143 | 30.92 | 0.1943 | 3 | 0 |
16,516 | 3.91291 | 2.50102 | 1.81359 | 2.6785 | 62.74 | -0.2303 | -0.0515 | 0.1789 | 709.4684 | 0.106757 | -378.569857 | -378.563699 | -378.562755 | -378.599569 | 25.151 | OC12CN=C3NC1C23 | OC12CN=C3NC1C32 | false | CC12CCC3CC1C32 | C1N=C2NC3C1C23 | 110.116 | 27.6655 | -1.2688 | 3 | 2 |
69,331 | 2.74141 | 1.34964 | 1.09846 | 5.1845 | 76.26 | -0.2706 | 0.0366 | 0.3072 | 1,141.482 | 0.146439 | -401.932339 | -401.923571 | -401.922627 | -401.965292 | 33.651 | CC1(CC2(O)CC12)C#N | CC1(C#N)CC2(O)CC12 | false | CCC1(C)CC2(C)CC12 | C1CC2CC12 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
36,754 | 2.96877 | 0.80239 | 0.70235 | 3.3321 | 69.77 | -0.2947 | -0.0211 | 0.2736 | 1,546.7606 | 0.09944 | -432.870235 | -432.861037 | -432.860093 | -432.906203 | 30.543 | N#CCOC=NCC#N | N#CCN=COCC#N | false | CCCCCCCCC | 123.115 | 30.537 | 0.07846 | 4 | 0 | |
64,553 | 2.31733 | 1.95412 | 1.23474 | 3.789 | 70.31 | -0.253 | -0.0449 | 0.2081 | 996.6653 | 0.122498 | -437.830781 | -437.822569 | -437.821625 | -437.863894 | 30.33 | CC1(C=O)C2NC1C2=O | CC1(C=O)C2NC1C2=O | true | CCC1(C)C2CC1C2C | O=C1C2CC1N2 | 125.127 | 29.8897 | -0.8853 | 3 | 1 |
13,483 | 3.14685 | 1.66351 | 1.15705 | 3.4605 | 72.23 | -0.2445 | 0.0362 | 0.2807 | 1,054.8408 | 0.164996 | -365.095793 | -365.087037 | -365.086093 | -365.129074 | 31.96 | CC(C)C1CNC1=O | CC(C)C1CNC1=O | true | CC(C)C1CCC1C | O=C1CCN1 | 113.16 | 31.3377 | 0.3884 | 1 | 1 |
12,303 | 3.10643 | 2.3628 | 1.41469 | 3.7198 | 56.2 | -0.2627 | -0.0769 | 0.1858 | 815.2946 | 0.096103 | -435.744712 | -435.737953 | -435.737009 | -435.776308 | 24.375 | N=C1OCOCC1=O | N=C1OCOCC1=O | true | CC1CCCCC1C | N=C1OCOCC1=O | 115.088 | 24.6377 | -0.46293 | 4 | 1 |
81,307 | 2.24992 | 1.77629 | 1.5901 | 3.0149 | 70.78 | -0.2217 | -0.0101 | 0.2116 | 954.7508 | 0.149429 | -439.082545 | -439.074804 | -439.073859 | -439.11472 | 30.281 | OC1C2CCC(=O)C1N2 | O=C1CCC2NC1C2O | false | CC1CCC2CC1C2C | O=C1CCC2CC1N2 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
998 | 3.87635 | 3.32907 | 1.83223 | 3.7673 | 62.88 | -0.2105 | 0.0365 | 0.2471 | 691.9459 | 0.126291 | -304.744503 | -304.737403 | -304.736458 | -304.77634 | 24.819 | CN1C=CN=C1C | Cc1nccn1C | false | CC1CCCC1C | c1c[nH]cn1 | 96.133 | 27.945 | 0.72852 | 2 | 0 |
58,563 | 2.11312 | 1.3767 | 1.2253 | 0.7073 | 81.2 | -0.2463 | 0.067 | 0.3134 | 1,216.4225 | 0.20318 | -425.412232 | -425.401864 | -425.40092 | -425.446815 | 39.308 | CC(C)C1(O)COC1C | CC(C)C1(O)COC1C | true | CC(C)C1(C)CCC1C | C1COC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
73,272 | 2.49403 | 1.63715 | 1.30479 | 0.9734 | 77.3 | -0.2402 | 0.0746 | 0.3147 | 1,071.0806 | 0.18419 | -424.21801 | -424.209897 | -424.208953 | -424.25048 | 32.085 | CC12CCOCC1CO2 | CC12CCOCC1CO2 | true | CC12CCCCC1CC2 | C1CC2OCC2CO1 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
58,294 | 3.2105 | 0.79499 | 0.67368 | 0.0824 | 96.62 | -0.2671 | 0.0865 | 0.3536 | 1,801.5357 | 0.250679 | -353.554708 | -353.543495 | -353.54255 | -353.591581 | 42.037 | CC(C)C(C)CC1CC1 | CC(C)C(C)CC1CC1 | true | CC(C)C(C)CC1CC1 | C1CC1 | 126.243 | 41.343 | 3.0786 | 0 | 0 |
123,327 | 4.29778 | 1.27294 | 1.06225 | 3.4694 | 73.76 | -0.2604 | 0.002 | 0.2624 | 1,077.9642 | 0.10246 | -395.673088 | -395.665923 | -395.664979 | -395.705301 | 26.517 | C#CC1CC2=NC=NN12 | C#CC1Cc2ncnn21 | false | CCC1CC2CCCC12 | c1nc2n(n1)CC2 | 119.127 | 31.596 | 0.0085 | 3 | 0 |
98,221 | 2.46526 | 1.18426 | 0.89556 | 0.8084 | 69.62 | -0.2503 | -0.0327 | 0.2176 | 1,323.1853 | 0.145426 | -476.284933 | -476.274997 | -476.274053 | -476.320483 | 35.69 | CCC(=O)C(O)C(N)=O | CCC(=O)C(O)C(N)=O | true | CCC(C)C(C)C(C)C | 131.131 | 30.4992 | -1.1883 | 3 | 2 | |
5,356 | 6.44601 | 1.65191 | 1.31493 | 3.5279 | 59.7 | -0.304 | -0.1045 | 0.1995 | 819.1745 | 0.063413 | -372.550957 | -372.545154 | -372.54421 | -372.581123 | 20.368 | N#CC1=NC=NC=N1 | N#Cc1ncncn1 | false | CCC1CCCCC1 | c1ncncn1 | 106.088 | 24.542 | -0.25672 | 4 | 0 |
26,665 | 2.25083 | 1.52965 | 0.93012 | 1.4591 | 84.44 | -0.1799 | 0.058 | 0.2379 | 1,280.9918 | 0.170655 | -399.366863 | -399.356114 | -399.35517 | -399.402967 | 38.094 | CC1=C(N)C(C)=C(N)N1 | Cc1[nH]c(N)c(C)c1N | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 125.175 | 39.0915 | 0.79594 | 2 | 3 |
101,431 | 2.57663 | 1.07136 | 0.83825 | 1.0373 | 81.63 | -0.2416 | 0.067 | 0.3086 | 1,447.9085 | 0.204267 | -425.406582 | -425.396125 | -425.395181 | -425.442425 | 38.099 | CC(CO)C1OCC1C | CC(CO)C1OCC1C | true | CCC(C)C1CCC1C | C1COC1 | 130.187 | 35.1538 | 0.6497 | 2 | 1 |
614 | 6.93163 | 2.19523 | 1.89616 | 1.3825 | 57.04 | -0.2572 | 0.0794 | 0.3366 | 693.1326 | 0.142338 | -271.614051 | -271.606889 | -271.605945 | -271.644868 | 25.586 | CC1CC1CO | CC1CC1CO | true | CCC1CC1C | C1CC1 | 86.134 | 24.3568 | 0.6347 | 1 | 1 |
5,990 | 3.82944 | 0.98058 | 0.96087 | 1.299 | 81.61 | -0.2633 | 0.0717 | 0.335 | 1,382.0187 | 0.220618 | -351.415036 | -351.40412 | -351.403175 | -351.450514 | 39.693 | CCCC(C)(C)CO | CCCC(C)(C)CO | true | CCCC(C)(C)CC | 116.204 | 35.7748 | 1.805 | 1 | 1 | |
29,967 | 3.90199 | 0.8893 | 0.7766 | 3.9564 | 81.7 | -0.2087 | -0.0097 | 0.1991 | 1,468.6473 | 0.147065 | -401.993438 | -401.98427 | -401.983325 | -402.029487 | 32.106 | CN1C=CC(CC=O)=C1 | Cn1ccc(CC=O)c1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 123.155 | 35.181 | 0.7665 | 2 | 0 |
10,230 | 2.094 | 1.49798 | 1.00297 | 2.1241 | 75.21 | -0.2482 | 0.0743 | 0.3225 | 1,277.7389 | 0.198085 | -387.339668 | -387.329343 | -387.328399 | -387.375499 | 36.466 | CCOC(CC)CO | CCOC(CC)CO | true | CCCC(CC)CC | 118.176 | 32.7908 | 0.7938 | 2 | 1 | |
116,191 | 2.12294 | 1.33108 | 1.03561 | 1.6718 | 87.85 | -0.2389 | 0.0726 | 0.3115 | 1,334.0651 | 0.228524 | -389.508786 | -389.498482 | -389.497538 | -389.543633 | 38.995 | CCC1COCC1(C)C | CCC1COCC1(C)C | true | CCC1CCCC1(C)C | C1CCOC1 | 128.215 | 38.381 | 2.069 | 1 | 0 |
124,612 | 4.06507 | 1.06827 | 0.93949 | 2.4947 | 75.16 | -0.228 | -0.0089 | 0.2191 | 1,289.8577 | 0.148565 | -431.448996 | -431.440008 | -431.439064 | -431.483672 | 32.84 | CC(C)N1N=NC(N)=N1 | CC(C)n1nnc(N)n1 | false | CC1CCC(C(C)C)C1 | c1nn[nH]n1 | 127.151 | 32.6144 | -0.1638 | 5 | 1 |
113,729 | 2.53664 | 1.12739 | 0.88581 | 1.7572 | 84.59 | -0.2584 | 0.0522 | 0.3106 | 1,409.5859 | 0.17931 | -387.040191 | -387.029766 | -387.028822 | -387.076354 | 37.831 | CCC1OC1C(C)C#C | C#CC(C)C1OC1CC | false | CCC(C)C1CC1CC | C1CO1 | 124.183 | 36.949 | 1.4331 | 1 | 0 |
87,596 | 3.46352 | 1.3077 | 1.18803 | 1.1543 | 78.2 | -0.2408 | -0.0032 | 0.2376 | 1,105.699 | 0.147997 | -401.910378 | -401.902649 | -401.901704 | -401.942431 | 30.482 | CC1OC11C=CC2NC12 | CC1OC12C=CC1NC12 | false | CC1CC12CCC1CC12 | C1=CC2(CO2)C2NC12 | 123.155 | 33.1297 | 0.0541 | 2 | 1 |
51,940 | 5.15139 | 0.50862 | 0.48423 | 2.5667 | 77.62 | -0.2608 | -0.0382 | 0.2227 | 2,156.6434 | 0.120862 | -437.851791 | -437.841637 | -437.840693 | -437.890453 | 32.969 | N=COCC#CCC=O | N=COCC#CCC=O | true | CCCCCCCCC | 125.127 | 33.1927 | 0.20247 | 3 | 1 | |
77,976 | 2.38989 | 1.50582 | 1.25726 | 1.2812 | 83.27 | -0.225 | 0.0173 | 0.2423 | 1,128.5694 | 0.181919 | -387.085753 | -387.076692 | -387.075748 | -387.118645 | 35.613 | CC1C2C(C)C=CC12O | CC1C=CC2(O)C(C)C12 | false | CC1CCC2(C)C(C)C12 | C1=CC2CC2C1 | 124.183 | 35.9078 | 1.1893 | 1 | 1 |
15,937 | 3.5744 | 1.96181 | 1.54551 | 2.6047 | 61.66 | -0.2379 | -0.0419 | 0.196 | 826.4844 | 0.118907 | -399.751379 | -399.744403 | -399.743458 | -399.782845 | 25.649 | O=CC12COC1CN2 | O=CC12COC1CN2 | true | CCC12CCC1CC2 | C1OC2CNC12 | 113.116 | 26.5377 | -1.0739 | 3 | 1 |
96,078 | 2.5284 | 1.51817 | 1.09934 | 1.9842 | 82.04 | -0.2373 | 0.0712 | 0.3085 | 1,190.9228 | 0.195484 | -404.338597 | -404.329797 | -404.328853 | -404.371506 | 34.594 | CC1COCC2(C)NC12 | CC1COCC2(C)NC12 | true | CC1CCCC2(C)CC12 | C1CC2NC2CO1 | 127.187 | 35.3117 | 0.3832 | 2 | 1 |
48,782 | 2.99723 | 1.51744 | 1.26523 | 3.368 | 69.94 | -0.26 | -0.036 | 0.224 | 1,003.3774 | 0.12472 | -437.85113 | -437.844012 | -437.843068 | -437.882719 | 27.747 | O=CC12NC1CC1OC21 | O=CC12NC1CC1OC12 | false | CCC12CC1CC1CC12 | C1C2NC2C2OC12 | 125.127 | 28.9967 | -0.933 | 3 | 1 |
96,561 | 2.22053 | 1.51941 | 1.1466 | 2.0032 | 74.24 | -0.2443 | 0.066 | 0.3103 | 1,151.2635 | 0.183822 | -461.359788 | -461.3509 | -461.349956 | -461.39315 | 34.529 | OC1CCCOCC1O | OC1CCCOCC1O | true | CC1CCCCCC1C | C1CCCOCC1 | 132.159 | 32.0666 | -0.4814 | 3 | 2 |
21,712 | 8.42776 | 1.16643 | 1.03333 | 5.9169 | 62.61 | -0.2384 | -0.0375 | 0.2009 | 1,042.6656 | 0.084523 | -410.806079 | -410.799011 | -410.798067 | -410.837818 | 24.665 | NC=NC1=NON=C1 | NC=Nc1cnon1 | false | CCCC1CCCC1 | c1cnon1 | 112.092 | 26.6374 | -0.3119 | 4 | 1 |
65,966 | 2.37301 | 1.42106 | 1.28064 | 1.397 | 75.65 | -0.2372 | -0.0288 | 0.2084 | 1,103.1621 | 0.156659 | -423.001306 | -422.992204 | -422.99126 | -423.035478 | 33.626 | CC1(COC11CC1)C=O | CC1(C=O)COC12CC2 | false | CCC1(C)CCC12CC2 | C1CC2(CC2)O1 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
26,891 | 3.12267 | 1.42698 | 0.98484 | 5.5015 | 75.79 | -0.197 | -0.0341 | 0.1629 | 1,124.0158 | 0.113724 | -454.007553 | -453.999489 | -453.998545 | -454.039876 | 30.999 | NC1=C(N)C=CC(=O)O1 | Nc1ccc(=O)oc1N | false | CC1CCC(C)C(C)C1 | O=c1cccco1 | 126.115 | 33.8028 | -0.1958 | 4 | 2 |
43,536 | 2.55115 | 1.51253 | 1.09477 | 2.5455 | 68.86 | -0.2805 | -0.0185 | 0.262 | 1,068.33 | 0.101341 | -432.838154 | -432.830412 | -432.829468 | -432.870808 | 28.26 | N=C1OC(C#N)C11CN1 | N#CC1OC(=N)C12CN2 | false | CCC1CC(C)C12CC2 | N=C1OCC12CN2 | 123.115 | 28.9464 | -0.77195 | 4 | 2 |
11,592 | 5.64354 | 0.91936 | 0.83306 | 3.5353 | 73.93 | -0.2387 | 0.0384 | 0.2771 | 1,400.18 | 0.164783 | -365.088155 | -365.07892 | -365.077976 | -365.123989 | 32.266 | CC(=O)NCC1CC1 | CC(=O)NCC1CC1 | true | CC(C)CCC1CC1 | C1CC1 | 113.16 | 31.4077 | 0.5325 | 1 | 1 |
27,324 | 3.28585 | 1.34342 | 0.95632 | 6.1743 | 78.42 | -0.1844 | 0.0009 | 0.1852 | 1,165.9274 | 0.127142 | -434.128029 | -434.119901 | -434.118956 | -434.160125 | 32.103 | NC1=CC(=O)C(N)=CN1 | Nc1cc(=O)c(N)c[nH]1 | false | CC1CCC(C)C(C)C1 | O=c1cc[nH]cc1 | 125.131 | 35.8875 | -0.4607 | 3 | 3 |
31,284 | 2.41604 | 1.54301 | 0.9999 | 2.3149 | 71.42 | -0.2154 | 0.0121 | 0.2274 | 1,152.3965 | 0.136738 | -458.978487 | -458.970146 | -458.969202 | -459.011761 | 31.115 | OCC1=C(CO)C=CO1 | OCc1ccoc1CO | false | CCC1CCCC1CC | c1ccoc1 | 128.127 | 30.5536 | 0.2642 | 3 | 2 |
31,394 | 3.05928 | 1.37731 | 0.95536 | 4.9192 | 61.85 | -0.2797 | -0.0646 | 0.2151 | 1,121.7258 | 0.089241 | -489.922768 | -489.915072 | -489.914128 | -489.956061 | 26.982 | OCC1=NC(=O)N=CO1 | O=c1ncoc(CO)n1 | false | CCC1CCCC(C)C1 | O=c1ncocn1 | 128.087 | 26.4908 | -1.0779 | 5 | 1 |
64,116 | 3.49365 | 1.00503 | 0.937 | 4.3431 | 81.33 | -0.2654 | -0.0439 | 0.2215 | 1,297.5551 | 0.147224 | -401.984879 | -401.975971 | -401.975027 | -402.018414 | 33.486 | CC1(O)CCC(=C1)C#N | CC1(O)C=C(C#N)CC1 | false | CCC1CCC(C)(C)C1 | C1=CCCC1 | 123.155 | 33.5538 | 0.98118 | 2 | 1 |
20,152 | 4.23536 | 2.39389 | 2.06622 | 1.8281 | 61.45 | -0.2313 | 0.0666 | 0.2979 | 686.5635 | 0.120987 | -362.592992 | -362.58731 | -362.586366 | -362.622453 | 23.561 | OC1C2C3C2N2C3C12 | OC1C2C3C2N2C1C32 | false | CC1C2C3C2C2C1C32 | C1C2C3C2N2C1C32 | 109.128 | 26.1898 | -0.9581 | 2 | 1 |
15,123 | 7.79019 | 0.78439 | 0.744 | 4.6113 | 70.55 | -0.2802 | 0.0114 | 0.2916 | 1,482.5452 | 0.141196 | -363.844574 | -363.836007 | -363.835062 | -363.878958 | 29.616 | N#CCOCC1CC1 | N#CCOCC1CC1 | true | CCCCCC1CC1 | C1CC1 | 111.144 | 29.156 | 0.93658 | 2 | 0 |
96,553 | 2.24677 | 1.5209 | 1.06707 | 0.1441 | 81.98 | -0.2373 | 0.082 | 0.3193 | 1,232.202 | 0.20666 | -425.426108 | -425.416914 | -425.415969 | -425.459765 | 35.689 | CC1COCCOC1C | CC1COCCOC1C | true | CC1CCCCCC1C | C1COCCOC1 | 130.187 | 35.397 | 1.0578 | 2 | 0 |
56,836 | 3.16861 | 1.13411 | 0.97866 | 2.8589 | 72.75 | -0.2513 | 0.0184 | 0.2697 | 1,214.6231 | 0.136571 | -417.930904 | -417.922724 | -417.92178 | -417.964426 | 30.581 | NC(C#N)C1C2CC1O2 | N#CC(N)C1C2CC1O2 | false | CCC(C)C1C2CC1C2 | C1C2CC1O2 | 124.143 | 30.3564 | -0.37542 | 3 | 1 |
115,314 | 2.75892 | 1.20034 | 0.94144 | 3.4547 | 83.82 | -0.2336 | 0.0366 | 0.2702 | 1,349.7798 | 0.194976 | -404.41252 | -404.402833 | -404.401889 | -404.447489 | 35.447 | CCN1CCC(C)C1=O | CCN1CCC(C)C1=O | true | CCC1CCC(C)C1C | O=C1CCCN1 | 127.187 | 36.035 | 0.8747 | 1 | 0 |
51,154 | 3.2581 | 1.29337 | 1.00638 | 1.1475 | 72.39 | -0.245 | -0.0188 | 0.2262 | 1,141.5228 | 0.124043 | -437.898968 | -437.890863 | -437.889919 | -437.932645 | 29.825 | O=CNC12CC1CC2=O | O=CNC12CC1CC2=O | true | CCCC12CC1CC2C | O=C1CC2CC12 | 125.127 | 29.6617 | -0.5361 | 2 | 1 |
14,559 | 3.07317 | 2.10608 | 1.59721 | 1.4853 | 67.57 | -0.2253 | 0.0731 | 0.2984 | 873.6988 | 0.152239 | -384.880737 | -384.872631 | -384.871687 | -384.912899 | 30.119 | COC1(C)C2COC12 | COC1(C)C2COC21 | false | CCC1(C)C2CCC21 | C1OC2CC12 | 114.144 | 28.644 | 0.4201 | 2 | 0 |
128,888 | 2.03576 | 1.95478 | 0.99722 | 5.6934 | 65.92 | -0.3112 | -0.078 | 0.2332 | 1,039.0041 | 0.057001 | -426.667277 | -426.660452 | -426.659507 | -426.699096 | 23.923 | N#CC1=NNN=C1C#N | N#Cc1n[nH]nc1C#N | false | CCC1CCCC1CC | c1cn[nH]n1 | 119.087 | 25.8127 | -0.45194 | 4 | 1 |
69,678 | 3.39336 | 1.29923 | 1.20063 | 3.7696 | 77.02 | -0.242 | 0.0136 | 0.2556 | 1,082.9207 | 0.135797 | -380.795737 | -380.7879 | -380.786956 | -380.827906 | 30.469 | CC12CN1C1C(C#N)C21 | CC12CN1C1C(C#N)C12 | false | CCC1C2C3CC3(C)C12 | C1C2C1N1CC21 | 120.155 | 31.492 | 0.21248 | 2 | 0 |
132,082 | 2.38088 | 1.84262 | 1.03872 | 4.5062 | 57.8 | -0.246 | -0.0638 | 0.1822 | 990.3756 | 0.064304 | -541.792032 | -541.785168 | -541.784224 | -541.823617 | 25.354 | FC1=C(F)C(=O)OC=C1 | O=c1occc(F)c1F | false | CC1CCCC(C)C1C | O=c1cccco1 | 132.065 | 24.894 | 0.918 | 2 | 0 |
87,310 | 1.88504 | 1.61791 | 1.06711 | 6.1857 | 74.06 | -0.2717 | -0.0019 | 0.2698 | 1,150.2994 | 0.123115 | -396.916999 | -396.907926 | -396.906981 | -396.951174 | 32.252 | CN1CC1(CC#N)C#N | CN1CC1(C#N)CC#N | false | CCCC1(CC)CC1C | C1CN1 | 121.143 | 31.204 | 0.10786 | 3 | 0 |
27,959 | 2.93832 | 1.36667 | 0.93336 | 4.7621 | 80.14 | -0.227 | -0.0638 | 0.1632 | 1,177.4788 | 0.114399 | -416.883994 | -416.876396 | -416.875451 | -416.916155 | 28.912 | NC1=NC(C=O)=CC=C1 | Nc1cccc(C=O)n1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 122.127 | 34.0369 | 0.4763 | 3 | 1 |
20,452 | 6.18332 | 1.41195 | 1.25178 | 1.0836 | 67.53 | -0.2304 | 0.0257 | 0.2561 | 951.6942 | 0.122234 | -358.834437 | -358.827787 | -358.826843 | -358.865769 | 24.963 | C1NC1C1=NNC=C1 | c1cc(C2CN2)n[nH]1 | false | C1CCC(C2CC2)C1 | c1cc(C2CN2)n[nH]1 | 109.132 | 29.3314 | 0.054 | 2 | 2 |
17,260 | 3.18527 | 2.064 | 1.76557 | 1.7941 | 72.6 | -0.2279 | 0.0893 | 0.3173 | 847.1289 | 0.152697 | -347.720761 | -347.713382 | -347.712438 | -347.751886 | 29.192 | CC12CC(O1)C21CC1 | CC12CC(O1)C21CC1 | true | CC12CC(C1)C21CC1 | C1C2OC1C21CC1 | 110.156 | 29.562 | 1.3278 | 1 | 0 |
43,686 | 2.46678 | 1.47996 | 1.18597 | 3.9249 | 76.35 | -0.245 | -0.0375 | 0.2075 | 1,077.8418 | 0.125235 | -400.757004 | -400.749038 | -400.748094 | -400.789653 | 30.446 | O=C1NC(CC=C1)C#C | C#CC1CC=CC(=O)N1 | false | CCC1CCCC(C)C1 | O=C1C=CCCN1 | 121.139 | 34.5207 | 0.0643 | 1 | 1 |
129,767 | 3.35511 | 1.59211 | 1.08915 | 3.4385 | 78.8 | -0.1987 | 0.0003 | 0.199 | 1,053.3914 | 0.12793 | -396.952398 | -396.945037 | -396.944093 | -396.983917 | 28.843 | NC1=C2CC=CC2=NN1 | Nc1[nH]nc2c1CC=C2 | false | CC1CCC2CCCC12 | C1=Cc2n[nH]cc2C1 | 121.143 | 35.7381 | 0.5612 | 2 | 2 |
30,190 | 4.33673 | 1.10451 | 0.92527 | 1.9895 | 89.15 | -0.1905 | 0.0546 | 0.2451 | 1,322.8368 | 0.171644 | -366.029301 | -366.020578 | -366.019634 | -366.062907 | 32.885 | CC1CC2=CC(C)=CN12 | Cc1cc2n(c1)C(C)C2 | false | CC1CC2CC(C)C2C1 | c1cc2n(c1)CC2 | 121.183 | 37.584 | 1.91362 | 1 | 0 |
91,212 | 2.0339 | 1.62412 | 1.57509 | 4.1005 | 74.54 | -0.2649 | 0.012 | 0.2769 | 1,036.5981 | 0.1585 | -423.051107 | -423.042414 | -423.04147 | -423.084285 | 32.614 | CC1CC2OC(=O)C12C | CC1CC2OC(=O)C12C | true | CC1CC2CC(C)C12C | O=C1OC2CCC12 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
67,922 | 2.07879 | 1.77233 | 1.17434 | 2.8889 | 77.7 | -0.2502 | 0.0065 | 0.2567 | 1,081.4314 | 0.122169 | -400.69006 | -400.681643 | -400.680699 | -400.722938 | 31.943 | CC12OC(=N)C1C2C#C | C#CC1C2C(=N)OC12C | false | CCC1C2C(C)CC12C | N=C1OC2CC12 | 121.139 | 33.0297 | 0.63177 | 2 | 1 |
32,151 | 3.81621 | 1.23302 | 0.93778 | 2.4838 | 76.6 | -0.227 | -0.0115 | 0.2155 | 1,209.3837 | 0.126556 | -434.137611 | -434.129584 | -434.12864 | -434.170085 | 30.117 | COC1=NC=CC(N)=N1 | COc1nccc(N)n1 | false | CCC1CCCC(C)C1 | c1cncnc1 | 125.131 | 32.9964 | 0.0674 | 4 | 1 |
102,876 | 2.89341 | 0.90319 | 0.77088 | 3.5189 | 74.13 | -0.2504 | -0.0396 | 0.2107 | 1,522.8506 | 0.143767 | -476.212026 | -476.20177 | -476.200826 | -476.248146 | 35.041 | CN=COC(CO)C=O | CN=COC(C=O)CO | false | CCCCC(CC)CC | 131.131 | 32.4388 | -0.7791 | 4 | 1 | |
109,136 | 4.30746 | 1.05656 | 0.87948 | 3.0263 | 70.75 | -0.2291 | -0.0205 | 0.2085 | 1,283.3201 | 0.136474 | -455.174792 | -455.166118 | -455.165174 | -455.20892 | 31.071 | COC1=NCC(=O)CN1 | COC1=NCC(=O)CN1 | true | CCC1CCC(C)CC1 | O=C1CN=CNC1 | 128.131 | 32.3207 | -0.8389 | 4 | 1 |
20,440 | 5.04359 | 2.15186 | 1.55032 | 5.8404 | 62.98 | -0.2157 | 0.0149 | 0.2306 | 768.3502 | 0.111853 | -374.891656 | -374.885808 | -374.884864 | -374.921607 | 22.346 | C1CN2N=NC=C2N1 | c1nnn2c1NCC2 | false | C1CC2CCCC2C1 | c1nnn2c1NCC2 | 110.12 | 28.5117 | -0.2964 | 4 | 1 |
85,572 | 2.73871 | 1.38304 | 0.96822 | 1.3824 | 72.68 | -0.2462 | -0.0312 | 0.215 | 1,190.6824 | 0.14816 | -439.156186 | -439.147619 | -439.146674 | -439.190003 | 31.97 | CC1NC(=O)CCC1=O | CC1NC(=O)CCC1=O | true | CC1CCC(C)C(C)C1 | O=C1CCC(=O)NC1 | 127.143 | 31.8457 | -0.146 | 2 | 1 |
54,132 | 2.86478 | 1.23613 | 1.09392 | 6.3777 | 70.28 | -0.2379 | 0.009 | 0.247 | 1,156.1682 | 0.135141 | -455.182135 | -455.173073 | -455.172128 | -455.215987 | 33.647 | CC1(CC(=[NH2+])N1)C([O-])=O | CC1(C(=O)[O-])CC(=[NH2+])N1 | false | CC1CC(C)(C(C)C)C1 | [NH2+]=C1CCN1 | 128.131 | 28.0971 | -3.3541 | 2 | 2 |
127,649 | 3.08078 | 1.46308 | 1.05627 | 3.0611 | 79.73 | -0.2101 | 0.0313 | 0.2414 | 1,133.8976 | 0.149432 | -398.116072 | -398.107829 | -398.106884 | -398.149496 | 30.267 | CN1N=CC=C1N1CC1 | Cn1nccc1N1CC1 | false | CC1CCCC1C1CC1 | c1cc(N2CC2)[nH]n1 | 123.159 | 35.421 | 0.2401 | 3 | 0 |
103,708 | 2.91744 | 1.16899 | 0.95745 | 4.1299 | 80.52 | -0.2874 | 0.0083 | 0.2957 | 1,297.7939 | 0.167424 | -403.159383 | -403.148896 | -403.147952 | -403.195089 | 37.607 | CCC1(C)OC1(C)C#N | CCC1(C)OC1(C)C#N | true | CCC1(C)CC1(C)CC | C1CO1 | 125.171 | 33.799 | 1.46758 | 2 | 0 |
63,475 | 3.03607 | 1.03138 | 0.90119 | 0.7797 | 92.3 | -0.2541 | 0.0557 | 0.3098 | 1,413.3052 | 0.202089 | -351.119716 | -351.10886 | -351.107916 | -351.155083 | 40.976 | CC1(C)CC1(C)CC#C | C#CCC1(C)CC1(C)C | false | CCCC1(C)CC1(C)C | C1CC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
50,372 | 4.61923 | 1.11153 | 0.94518 | 2.8034 | 75.93 | -0.2298 | -0.0223 | 0.2075 | 1,193.135 | 0.125019 | -437.861414 | -437.853888 | -437.852943 | -437.893915 | 27.885 | O=CN1CC2OCC=C12 | O=CN1CC2OCC=C21 | false | CCC1CC2CCCC12 | C1=C2NCC2OC1 | 125.127 | 30.593 | -0.2589 | 2 | 0 |
33,692 | 3.91886 | 1.50175 | 1.40318 | 5.419 | 73.16 | -0.2524 | 0.0031 | 0.2555 | 928.4257 | 0.11514 | -379.627834 | -379.621586 | -379.620641 | -379.658428 | 25.325 | N#CC12C3CC4C(C13)N24 | N#CC12C3CC4C(C31)N42 | false | CCC12C3CC4C(C41)C32 | C1C2C3C2N2C1C32 | 118.139 | 29.356 | -0.03512 | 2 | 0 |
20,774 | 3.58259 | 1.96413 | 1.27867 | 3.8855 | 64.1 | -0.2756 | -0.0597 | 0.2159 | 875.5364 | 0.082493 | -377.456628 | -377.449496 | -377.448552 | -377.488238 | 25.477 | CC1=NON=C1C#C | C#Cc1nonc1C | false | CCC1CCCC1C | c1cnon1 | 108.1 | 26.97 | 0.35932 | 3 | 0 |
77,472 | 1.94326 | 1.48761 | 1.38528 | 1.24 | 79.3 | -0.2392 | 0.0697 | 0.309 | 1,134.6318 | 0.180026 | -424.197813 | -424.187772 | -424.186828 | -424.231808 | 37.932 | CC1C2(O)CC(O)C12C | CC1C2(O)CC(O)C12C | true | CC1CC2(C)C(C)C12C | C1CC2CC12 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
100,830 | 3.55323 | 0.71319 | 0.62822 | 2.914 | 90.54 | -0.2462 | -0.017 | 0.2292 | 1,847.4257 | 0.225559 | -389.512474 | -389.500795 | -389.49985 | -389.550634 | 41.519 | CCC(C)C(C)CC=O | CCC(C)C(C)CC=O | true | CCCC(C)C(C)CC | 128.215 | 39.3 | 2.2576 | 1 | 0 | |
129,252 | 3.42254 | 1.67692 | 1.13352 | 4.5643 | 67.77 | -0.262 | -0.0572 | 0.2048 | 972.8206 | 0.091971 | -452.735916 | -452.729598 | -452.728654 | -452.766782 | 24.11 | N=C1OCC2=C1ON=C2 | N=C1OCc2cnoc21 | false | CC1CCC2CCCC12 | N=C1OCc2cnoc21 | 124.099 | 28.1207 | 0.53017 | 4 | 1 |
119,545 | 3.12648 | 1.14694 | 0.93147 | 2.1391 | 74.38 | -0.2556 | 0.0162 | 0.2719 | 1,290.8 | 0.14597 | -439.042387 | -439.033588 | -439.032644 | -439.076632 | 32.311 | CCOC12CC1OC2=N | CCOC12CC1OC2=N | true | CCCC12CC1CC2C | N=C1OC2CC12 | 127.143 | 31.5737 | 0.54147 | 3 | 1 |
78,033 | 2.50345 | 1.47202 | 1.31188 | 1.2033 | 77.72 | -0.2318 | 0.077 | 0.3088 | 1,114.6957 | 0.181931 | -424.217965 | -424.208727 | -424.207783 | -424.251432 | 35.29 | CC1COC2(C)C(O)C12 | CC1COC2(C)C(O)C12 | true | CC1CCC2(C)C(C)C12 | C1CC2CC2O1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
11,284 | 4.54087 | 1.24755 | 1.06286 | 4.3003 | 75.72 | -0.3071 | 0.0381 | 0.3452 | 1,133.947 | 0.167206 | -327.968826 | -327.96073 | -327.959786 | -328.002383 | 30.036 | CC1CCC(C1)C#N | CC1CCC(C#N)C1 | false | CCC1CCC(C)C1 | C1CCCC1 | 109.172 | 32.118 | 1.94618 | 1 | 0 |
24,734 | 3.57678 | 1.6089 | 1.15274 | 5.2789 | 74.11 | -0.1948 | 0.037 | 0.2318 | 1,025.046 | 0.140395 | -418.045893 | -418.039051 | -418.038107 | -418.077234 | 26.897 | C1COC2=CN=CN2C1 | c1ncn2c1OCCC2 | false | C1CCC2CCCC2C1 | c1ncn2c1OCCC2 | 124.143 | 32.339 | 0.6656 | 3 | 0 |
131,612 | 2.86034 | 1.36086 | 0.95545 | 1.3521 | 62.53 | -0.2674 | -0.0401 | 0.2274 | 1,152.8794 | 0.112771 | -491.068745 | -491.060547 | -491.059603 | -491.10276 | 29.227 | OCC(O)C1=NC=NO1 | OCC(O)c1ncno1 | false | CCC(C)C1CCCC1 | c1ncon1 | 130.103 | 26.3436 | -0.9047 | 5 | 2 |
12,316 | 3.11772 | 2.11952 | 1.31913 | 3.7195 | 71.61 | -0.2382 | -0.0247 | 0.2135 | 927.6248 | 0.144123 | -363.921701 | -363.914137 | -363.913193 | -363.953407 | 28.466 | CC1=CCCNC1=O | CC1=CCCNC1=O | true | CC1CCCCC1C | O=C1C=CCCN1 | 111.144 | 31.3837 | 0.4526 | 1 | 1 |
110,493 | 3.10753 | 1.47439 | 1.36526 | 2.5191 | 74.71 | -0.2306 | -0.0052 | 0.2254 | 1,004.5892 | 0.149493 | -401.889902 | -401.882643 | -401.881699 | -401.921622 | 29.158 | OCC1C2C=CC3C2N13 | OCC1C2C=CC3C2N31 | false | CCC1C2CCC3C1C23 | C1=CC2C3C1CN23 | 123.155 | 32.9188 | -0.4003 | 2 | 1 |
12,803 | 3.66724 | 2.14364 | 1.6423 | 2.0694 | 60.8 | -0.2411 | 0.0231 | 0.2641 | 785.438 | 0.119851 | -399.785645 | -399.778888 | -399.777944 | -399.816335 | 26.212 | OC12CC1OC=NC2 | OC12CN=COC1C2 | false | CC12CCCCC1C2 | C1=NCC2CC2O1 | 113.116 | 27.7988 | -0.4517 | 3 | 1 |
120,038 | 2.15327 | 1.15973 | 0.84211 | 0.8928 | 89.84 | -0.2498 | 0.0799 | 0.3297 | 1,502.6342 | 0.227615 | -389.476984 | -389.466339 | -389.465395 | -389.512626 | 39.357 | COCC1C(C)CC1C | COCC1C(C)CC1C | true | CCCC1C(C)CC1C | C1CCC1 | 128.215 | 38.311 | 1.9249 | 1 | 0 |
60,462 | 4.80154 | 0.58159 | 0.56092 | 0.9642 | 87.94 | -0.2326 | 0.0864 | 0.319 | 2,095.6366 | 0.215154 | -405.513659 | -405.502804 | -405.501859 | -405.550962 | 38.848 | CC(C)OCCN1CC1 | CC(C)OCCN1CC1 | true | CC(C)CCCC1CC1 | C1CN1 | 129.203 | 37.528 | 0.727 | 2 | 0 |
21,270 | 3.52683 | 1.89633 | 1.24302 | 2.4967 | 56.32 | -0.2306 | 0.0019 | 0.2326 | 905.0291 | 0.095334 | -435.709031 | -435.701904 | -435.70096 | -435.740576 | 25.835 | COC1=CON=C1O | COc1conc1O | false | CCC1CCCC1C | c1cnoc1 | 115.088 | 24.7198 | 0.3888 | 4 | 1 |
128,439 | 4.55498 | 1.0783 | 0.87671 | 2.0776 | 70.84 | -0.2589 | -0.0411 | 0.2177 | 1,257.6568 | 0.114268 | -453.999177 | -453.991081 | -453.990137 | -454.032607 | 28.439 | COC(=O)C1=CC=NN1 | COC(=O)c1ccn[nH]1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 126.115 | 29.9272 | 0.1963 | 3 | 1 |
55,004 | 2.50264 | 1.17413 | 1.11995 | 4.4693 | 70.35 | -0.2387 | -0.0194 | 0.2192 | 1,190.3714 | 0.134302 | -455.166588 | -455.157057 | -455.156113 | -455.202092 | 34.014 | CC(=O)C1NC1C(N)=O | CC(=O)C1NC1C(N)=O | true | CC(C)C1CC1C(C)C | C1CN1 | 128.131 | 30.5871 | -1.5989 | 3 | 2 |
62,495 | 2.0585 | 1.42329 | 1.1752 | 3.4242 | 81.05 | -0.2589 | 0.0326 | 0.2915 | 1,181.3039 | 0.167867 | -403.16387 | -403.153571 | -403.152626 | -403.198172 | 38.399 | CC1(C)C(C#N)C1(C)O | CC1(C)C(C#N)C1(C)O | true | CCC1C(C)(C)C1(C)C | C1CC1 | 125.171 | 33.5078 | 0.91698 | 2 | 1 |
42,840 | 3.01463 | 1.8114 | 1.63673 | 3.6753 | 74.1 | -0.2379 | -0.0004 | 0.2375 | 892.016 | 0.151321 | -401.898072 | -401.891798 | -401.890854 | -401.928395 | 27.011 | O=C1C2NC1C1CC2C1 | O=C1C2NC1C1CC2C1 | true | CC1C2CC1C1CC2C1 | O=C1C2NC1C1CC2C1 | 123.155 | 31.9327 | -0.0643 | 2 | 1 |
98,058 | 3.53834 | 1.01537 | 0.79705 | 2.6622 | 72.71 | -0.2291 | -0.1079 | 0.1212 | 1,414.4726 | 0.133092 | -455.176283 | -455.165798 | -455.164854 | -455.213996 | 35.17 | CNC(=N)C(=O)C(C)=O | CNC(=N)C(=O)C(C)=O | true | CCC(C)C(C)C(C)C | 128.131 | 32.4744 | -0.65883 | 3 | 2 | |
98,261 | 2.5833 | 1.01814 | 0.8481 | 4.2397 | 75.51 | -0.2591 | -0.0209 | 0.2382 | 1,443.4358 | 0.17875 | -461.381172 | -461.370204 | -461.36926 | -461.417557 | 39.31 | CC(O)C(C)C(=O)CO | CC(O)C(C)C(=O)CO | true | CCC(C)C(C)C(C)C | 132.159 | 32.9376 | -0.4353 | 3 | 2 | |
8,645 | 2.50628 | 1.83163 | 1.41028 | 3.9843 | 59.18 | -0.3013 | -0.027 | 0.2742 | 901.1755 | 0.094937 | -394.778771 | -394.770424 | -394.76948 | -394.811403 | 29.435 | NC(CO)(C#N)C#N | N#CC(N)(C#N)CO | false | CCC(C)(CC)CC | 111.104 | 25.2302 | -1.27664 | 4 | 2 | |
56,586 | 2.92293 | 1.06538 | 0.86075 | 2.9827 | 76.06 | -0.2638 | 0.0261 | 0.29 | 1,346.7609 | 0.158293 | -419.189723 | -419.179895 | -419.178951 | -419.224744 | 35.364 | CC(C(N)C#N)C1CO1 | CC(C(N)C#N)C1CO1 | true | CCC(C)C(C)C1CC1 | C1CO1 | 126.159 | 32.4924 | -0.12782 | 3 | 1 |
48,496 | 3.50726 | 1.56766 | 1.36622 | 3.4112 | 77.18 | -0.2403 | -0.015 | 0.2253 | 960.6003 | 0.137026 | -384.62985 | -384.623225 | -384.622281 | -384.660954 | 26.817 | O=CC12C3C1C1C3CC21 | O=CC12C3CC4C3C1C42 | false | CCC12C3CC4C3C1C42 | C1C2C3C1C1C2C31 | 120.151 | 30.564 | 0.6972 | 1 | 0 |
88,190 | 3.51288 | 1.23224 | 1.07683 | 2.0748 | 74.13 | -0.2309 | 0.025 | 0.2558 | 1,141.1899 | 0.148713 | -439.07932 | -439.071325 | -439.070381 | -439.111797 | 30.958 | OC1CC11CCOC=N1 | OC1CC12CCOC=N2 | false | CC1CC12CCCCC2 | C1=NC2(CCO1)CC2 | 127.143 | 32.4158 | -0.0616 | 3 | 1 |
25,990 | 5.08121 | 1.02848 | 0.98939 | 4.0555 | 60.2 | -0.2399 | 0.0047 | 0.2445 | 1,164.7839 | 0.089364 | -489.944302 | -489.936081 | -489.935137 | -489.980128 | 27.717 | NC(=O)OC1=CN=CO1 | NC(=O)Oc1cnco1 | false | CC(C)CC1CCCC1 | c1cocn1 | 128.087 | 26.7144 | 0.1321 | 4 | 1 |
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