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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
104,940 | 3.11977 | 0.86066 | 0.72891 | 1.1404 | 93.43 | -0.2324 | -0.0217 | 0.2108 | 1,552.567 | 0.132707 | -384.608718 | -384.599167 | -384.598223 | -384.643369 | 34.921 | COC1(CC1)C#CC#C | C#CC#CC1(OC)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 120.151 | 35.583 | 0.802 | 1 | 0 |
66,111 | 2.6994 | 1.51559 | 1.36488 | 1.9477 | 73.27 | -0.2609 | 0.0335 | 0.2944 | 1,017.6533 | 0.134101 | -421.774044 | -421.765795 | -421.764851 | -421.806568 | 31.766 | CC1(OCC2OC12)C#C | C#CC1(C)OCC2OC21 | false | CCC1(C)CCC2CC21 | C1OCC2OC12 | 124.139 | 31.851 | 0.1759 | 2 | 0 |
27,333 | 3.35642 | 1.43164 | 1.00465 | 4.0541 | 69.38 | -0.2089 | -0.0164 | 0.1925 | 1,087.8782 | 0.102963 | -470.04289 | -470.035361 | -470.034417 | -470.074692 | 29.298 | NC1=COC(O)=NC1=N | N=c1nc(O)occ1N | false | CC1CCC(C)C(C)C1 | N=c1ccocn1 | 127.103 | 28.4349 | -0.55813 | 5 | 3 |
133,413 | 3.16274 | 1.39204 | 0.9666 | 1.0548 | 56.88 | -0.2533 | -0.076 | 0.1774 | 1,047.877 | 0.065524 | -537.962095 | -537.955338 | -537.954394 | -537.993591 | 25.189 | FC1=CC(=O)NN=C1F | O=c1cc(F)c(F)n[nH]1 | false | CC1CCC(C)C(C)C1 | O=c1cccn[nH]1 | 132.069 | 24.7737 | 0.0481 | 2 | 1 |
13,238 | 7.13533 | 0.83705 | 0.80391 | 3.1554 | 68.67 | -0.2575 | 0.0302 | 0.2878 | 1,370.1827 | 0.142363 | -363.855538 | -363.847265 | -363.846321 | -363.88984 | 28.386 | N#CCCC1COC1 | N#CCCC1COC1 | true | CCCCC1CCC1 | C1COC1 | 111.144 | 29.156 | 0.93658 | 2 | 0 |
85,203 | 2.70908 | 1.1901 | 0.91745 | 6.9041 | 69.88 | -0.2569 | -0.0354 | 0.2215 | 1,239.8024 | 0.122515 | -437.899835 | -437.890886 | -437.889942 | -437.934497 | 31.848 | OC1CC(=O)C1CC#N | N#CCC1C(=O)CC1O | false | CCCC1C(C)CC1C | O=C1CCC1 | 125.127 | 29.3508 | -0.15002 | 3 | 1 |
76,641 | 2.91036 | 1.10998 | 0.93174 | 1.4883 | 83.26 | -0.2151 | 0.0715 | 0.2866 | 1,358.5975 | 0.19314 | -404.292509 | -404.282682 | -404.281738 | -404.328142 | 35.473 | CC1C(C2CCO2)N1C | CC1C(C2CCO2)N1C | true | CC1C(C)C1C1CCC1 | C1CC(C2CN2)O1 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
65,528 | 3.7798 | 1.18024 | 1.15238 | 2.9176 | 74.87 | -0.2389 | 0.0513 | 0.2902 | 1,139.4402 | 0.159826 | -419.122875 | -419.114627 | -419.113682 | -419.155691 | 31.97 | OC1(CN2CC12)C1CN1 | OC1(C2CN2)CN2CC21 | false | CC1(C2CC2)CC2CC21 | C1NC1C1CN2CC12 | 126.159 | 32.1015 | -1.6129 | 3 | 2 |
120,258 | 2.93341 | 1.00876 | 0.87575 | 1.7717 | 81.95 | -0.2292 | 0.0627 | 0.2919 | 1,437.6216 | 0.193737 | -404.301998 | -404.292405 | -404.291461 | -404.336933 | 35.744 | CCCC1C(O)C2CN12 | CCCC1C(O)C2CN12 | true | CCCC1C(C)C2CC12 | C1CN2CC12 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
123,318 | 1.98958 | 1.9732 | 0.99068 | 0.0597 | 77.75 | -0.244 | -0.0318 | 0.2121 | 1,086.1638 | 0.077708 | -394.467602 | -394.460044 | -394.4591 | -394.499772 | 28.142 | C#CC1=NNN=C1C#C | C#Cc1n[nH]nc1C#C | false | CCC1CCCC1CC | c1cn[nH]n1 | 117.111 | 32.2527 | -0.2327 | 2 | 1 |
11,560 | 3.61369 | 1.24236 | 1.01021 | 0.7276 | 76.86 | -0.2239 | 0.0327 | 0.2566 | 1,211.456 | 0.163739 | -365.055895 | -365.04669 | -365.045746 | -365.090536 | 32.55 | COC(C)=NC1CC1 | COC(C)=NC1CC1 | true | CCC(C)CC1CC1 | C1CC1 | 113.16 | 33.14 | 1.2136 | 2 | 0 |
37,517 | 3.73232 | 2.02162 | 1.77733 | 0.8699 | 81.1 | -0.2024 | -0.0473 | 0.1551 | 823.5494 | 0.150356 | -364.681858 | -364.676025 | -364.675081 | -364.711442 | 26.174 | C1C2C3C1N1CC=C3C21 | C1=C2C3C4CC3N(C1)C24 | false | C1CC2C3C1C1CC3C12 | C1=C2C3C4CC3N(C1)C24 | 119.167 | 33.962 | 0.6289 | 1 | 0 |
31,289 | 2.09513 | 1.57119 | 0.94751 | 2.7322 | 85.94 | -0.2121 | -0.0073 | 0.2049 | 1,232.0341 | 0.136367 | -380.892123 | -380.883381 | -380.882437 | -380.925947 | 32.372 | CCC1=C(NC=N1)C#C | C#Cc1[nH]cnc1CC | false | CCC1CCCC1CC | c1c[nH]cn1 | 120.155 | 35.9007 | 0.9534 | 1 | 1 |
70,671 | 2.53479 | 1.66037 | 1.22198 | 1.7059 | 67.88 | -0.2538 | -0.0391 | 0.2146 | 1,027.5705 | 0.134844 | -458.9541 | -458.945966 | -458.945022 | -458.986929 | 30.723 | OC12CC1COC2C=O | O=CC1OCC2CC21O | false | CCC1CCC2CC12C | C1OCC2CC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
73,030 | 2.7617 | 1.4021 | 1.244 | 1.4229 | 79.39 | -0.2094 | 0.0741 | 0.2835 | 1,119.2815 | 0.170249 | -403.067039 | -403.058448 | -403.057503 | -403.100825 | 32.635 | CC12OCC1C2N1CC1 | CC12OCC1C2N1CC1 | true | CC12CCC1C2C1CC1 | C1OC2C1C2N1CC1 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
132,274 | 2.02879 | 1.77696 | 0.95289 | 4.9521 | 73.49 | -0.2136 | -0.043 | 0.1706 | 1,151.6316 | 0.11361 | -458.154502 | -458.146704 | -458.14576 | -458.187098 | 29.191 | CC1=CC(F)=NC(=N)N1 | Cc1cc(F)nc(=N)[nH]1 | false | CC1CC(C)CC(C)C1 | N=c1nccc[nH]1 | 127.122 | 29.1374 | 0.33669 | 2 | 2 |
29,268 | 3.86472 | 1.06857 | 0.90117 | 3.0068 | 84.53 | -0.1991 | 0.0406 | 0.2397 | 1,338.4114 | 0.160817 | -382.111226 | -382.102654 | -382.101709 | -382.145138 | 32.09 | CC1=CNC(=N1)C1CC1 | Cc1c[nH]c(C2CC2)n1 | false | CC1CCC(C2CC2)C1 | c1c[nH]c(C2CC2)n1 | 122.171 | 35.2997 | 1.59552 | 1 | 1 |
43,302 | 3.18678 | 1.81801 | 1.41996 | 3.0863 | 74.29 | -0.2354 | -0.0534 | 0.182 | 906.1672 | 0.126705 | -400.731371 | -400.724942 | -400.723998 | -400.762013 | 26.267 | O=C1C=CN2C3CC1C23 | O=C1C=CN2C3CC1C32 | false | CC1CCC2C3CC1C23 | O=C1C=CN2C3CC1C32 | 121.139 | 31.669 | 0.1555 | 2 | 0 |
54,182 | 3.37466 | 1.1107 | 0.9834 | 2.8122 | 67.2 | -0.2567 | -0.0567 | 0.2001 | 1,200.5552 | 0.121375 | -475.045943 | -475.036629 | -475.035685 | -475.08018 | 33.334 | CC1(OC1C=O)C(N)=O | CC1(C(N)=O)OC1C=O | false | CCC1CC1(C)C(C)C | C1CO1 | 129.115 | 28.5364 | -1.1719 | 3 | 1 |
120,367 | 3.37784 | 1.11311 | 0.88846 | 2.3297 | 66.12 | -0.2655 | -0.0293 | 0.2362 | 1,277.6538 | 0.123646 | -475.050717 | -475.042195 | -475.04125 | -475.085048 | 29.554 | COCC1N=COC1=O | COCC1N=COC1=O | true | CCCC1CCCC1C | O=C1CN=CO1 | 129.115 | 30.248 | -0.4135 | 4 | 0 |
8,976 | 4.30166 | 0.98016 | 0.82313 | 1.8849 | 61.08 | -0.2807 | -0.1277 | 0.153 | 1,254.6998 | 0.056571 | -417.254316 | -417.246118 | -417.245174 | -417.288663 | 25.604 | O=CC#CC(=O)C=O | O=CC#CC(=O)C=O | true | CCCCC(C)CC | 110.068 | 24.911 | -1.0433 | 3 | 0 | |
64,828 | 3.05003 | 1.07923 | 0.97613 | 1.9421 | 70.07 | -0.2616 | -0.0842 | 0.1774 | 1,266.822 | 0.132508 | -458.980568 | -458.971266 | -458.970322 | -459.015353 | 33.075 | CC1(CC1)OC(=O)C=O | CC1(OC(=O)C=O)CC1 | false | CCC(C)CC1(C)CC1 | C1CC1 | 128.127 | 29.795 | 0.281 | 3 | 0 |
99,167 | 5.05119 | 0.76657 | 0.71626 | 1.7198 | 80.14 | -0.2644 | 0.0199 | 0.2844 | 1,666.5957 | 0.18134 | -424.2626 | -424.252795 | -424.251851 | -424.298959 | 34.855 | CCC(=O)OC1CCC1 | CCC(=O)OC1CCC1 | true | CCC(C)CC1CCC1 | C1CCC1 | 128.171 | 34.022 | 1.4921 | 2 | 0 |
107,296 | 4.02354 | 1.18337 | 1.09913 | 2.2103 | 78.28 | -0.2197 | 0.0571 | 0.2768 | 1,168.6573 | 0.172291 | -403.074497 | -403.066504 | -403.065559 | -403.106876 | 31.8 | OCC12NC1C1CCC21 | OCC12NC1C1CCC12 | false | CCC12CC1C1CCC12 | C1CC2C1C1NC21 | 125.171 | 32.9545 | -0.2709 | 2 | 2 |
40,300 | 6.12741 | 0.59765 | 0.5723 | 0.1143 | 96.25 | -0.2233 | 0.0511 | 0.2744 | 2,006.2083 | 0.182973 | -349.907305 | -349.898066 | -349.897121 | -349.943985 | 33.954 | C1CC1C#CC1CCC1 | C(#CC1CC1)C1CCC1 | false | C1CC(CCC2CC2)C1 | C(#CC1CC1)C1CCC1 | 120.195 | 37.841 | 2.1999 | 0 | 0 |
2,450 | 5.38713 | 2.4384 | 2.01258 | 2.8244 | 59.9 | -0.2394 | -0.016 | 0.2233 | 665.3529 | 0.126401 | -308.540795 | -308.53491 | -308.533966 | -308.570503 | 22.989 | O=C1CC2CC2C1 | O=C1CC2CC2C1 | true | CC1CC2CC2C1 | O=C1CC2CC2C1 | 96.129 | 25.838 | 0.9854 | 1 | 0 |
75,221 | 3.78712 | 1.15751 | 1.03602 | 3.5625 | 80.12 | -0.2488 | -0.004 | 0.2449 | 1,183.3705 | 0.136922 | -380.875898 | -380.867874 | -380.866929 | -380.908327 | 30.59 | CC1=CCC2(NC12)C#N | CC1=CCC2(C#N)NC12 | false | CCC12CCC(C)C1C2 | C1=CC2NC2C1 | 120.155 | 33.6417 | 0.57058 | 2 | 1 |
101,714 | 3.64015 | 0.82586 | 0.79832 | 3.7308 | 75.15 | -0.2543 | 0.0737 | 0.328 | 1,523.0868 | 0.181243 | -461.341967 | -461.332112 | -461.331168 | -461.3772 | 36.579 | CC1OC1CC(O)CO | CC1OC1CC(O)CO | true | CCC(C)CC1CC1C | C1CO1 | 132.159 | 32.0446 | -0.483 | 3 | 2 |
74,239 | 2.57819 | 1.39263 | 0.99852 | 3.8964 | 73.95 | -0.234 | -0.0313 | 0.2027 | 1,157.4164 | 0.111545 | -416.805974 | -416.797484 | -416.79654 | -416.839576 | 31.729 | NC1=NC(C#C)C(=O)C1 | C#CC1N=C(N)CC1=O | false | CCC1CC(C)CC1C | O=C1CC=NC1 | 122.127 | 33.8674 | -0.6818 | 3 | 1 |
129,199 | 3.4335 | 1.42005 | 1.00457 | 2.3856 | 79.89 | -0.2486 | -0.088 | 0.1606 | 1,092.1457 | 0.103734 | -429.023692 | -429.016315 | -429.015371 | -429.056942 | 27.26 | N=C1NN=CC(=N)N=C1 | N=c1cn[nH]c(=N)cn1 | false | CC1CCCC(C)CC1 | N=c1cn[nH]c(=N)cn1 | 123.119 | 28.0921 | -1.23636 | 4 | 3 |
128,226 | 2.78826 | 1.51514 | 0.98779 | 3.4462 | 74.98 | -0.2211 | -0.0482 | 0.1728 | 1,129.0164 | 0.114299 | -450.138418 | -450.130367 | -450.129423 | -450.171453 | 29.127 | CNC1=CN=NNC1=O | CNc1cnn[nH]c1=O | false | CCC1CCCCC1C | O=c1ccnn[nH]1 | 126.119 | 32.1994 | -0.7934 | 4 | 2 |
46,774 | 2.80492 | 1.90659 | 1.27528 | 4.868 | 68.81 | -0.2565 | -0.002 | 0.2544 | 955.7146 | 0.1277 | -437.93983 | -437.933025 | -437.932081 | -437.97157 | 26.019 | O=C1OCC2C=CCN12 | O=C1OCC2C=CCN12 | true | CC1CCC2CCCC12 | O=C1OCC2C=CCN12 | 125.127 | 30.982 | 0.377 | 2 | 0 |
18,381 | 3.32973 | 2.2601 | 1.50912 | 1.0668 | 72.67 | -0.2354 | 0.0219 | 0.2573 | 860.2135 | 0.155868 | -347.78663 | -347.779862 | -347.778918 | -347.817248 | 27.221 | C1C2CC=CCOC12 | C1=CCC2CC2OC1 | false | C1CCC2CC2CC1 | C1=CCC2CC2OC1 | 110.156 | 31.604 | 1.3514 | 1 | 0 |
87,591 | 3.2587 | 1.31462 | 1.21791 | 1.8869 | 81.47 | -0.2328 | 0.0017 | 0.2345 | 1,113.6068 | 0.159459 | -385.8652 | -385.85734 | -385.856396 | -385.897367 | 31.219 | CC1CC11C=CC2OC12 | CC1CC12C=CC1OC12 | false | CC1CC12CCC1CC12 | C1=CC2(CC2)C2OC12 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
47,865 | 2.3646 | 1.73096 | 1.11457 | 3.6828 | 70.98 | -0.2372 | -0.0688 | 0.1684 | 1,071.2044 | 0.137839 | -455.147946 | -455.139747 | -455.138803 | -455.181412 | 30.208 | N=C1NCCOCC1=O | N=C1NCCOCC1=O | true | CC1CCCCCC1C | N=C1NCCOCC1=O | 128.131 | 31.5554 | -0.84743 | 3 | 2 |
87,992 | 2.61198 | 1.23966 | 1.19529 | 1.9975 | 82.13 | -0.2398 | 0.067 | 0.3068 | 1,221.8257 | 0.191847 | -404.318632 | -404.308706 | -404.307762 | -404.352999 | 37.384 | CC1NC11COC1(C)C | CC1NC12COC2(C)C | false | CC1CC12CCC2(C)C | C1NC12COC2 | 127.187 | 35.3597 | 0.5257 | 2 | 1 |
53,255 | 4.11653 | 0.77583 | 0.7487 | 3.7115 | 85.55 | -0.2542 | 0.0018 | 0.2561 | 1,567.2314 | 0.133833 | -380.839496 | -380.829455 | -380.828511 | -380.876226 | 34.561 | CC#CC1NC1(C)C#N | CC#CC1NC1(C)C#N | true | CCCC1CC1(C)CC | C1CN1 | 120.155 | 34.3917 | 0.26378 | 2 | 1 |
12,198 | 4.22794 | 1.44279 | 1.24416 | 3.6356 | 69.13 | -0.2777 | 0.0213 | 0.299 | 997.0788 | 0.141967 | -363.870551 | -363.862333 | -363.861389 | -363.903093 | 30.244 | CC1CC(C#N)C1O | CC1CC(C#N)C1O | true | CCC1CC(C)C1C | C1CCC1 | 111.144 | 28.8908 | 0.52688 | 2 | 1 |
65,738 | 3.51424 | 1.05138 | 1.00159 | 1.1162 | 72.14 | -0.2509 | -0.0299 | 0.221 | 1,230.5499 | 0.146269 | -439.11368 | -439.104738 | -439.103794 | -439.148514 | 31.945 | CC1(CC=O)CN=CO1 | CC1(CC=O)CN=CO1 | true | CCCC1(C)CCCC1 | C1=NCCO1 | 127.143 | 33.53 | 0.3926 | 3 | 0 |
106,650 | 2.72816 | 1.30966 | 1.05553 | 2.5003 | 74.8 | -0.2564 | 0.0192 | 0.2756 | 1,195.2682 | 0.14579 | -439.057853 | -439.048806 | -439.047861 | -439.091647 | 33.742 | CCC12CC1(O)C(=N)O2 | CCC12CC1(O)C(=N)O2 | true | CCC12CC(C)C1(C)C2 | N=C1OC2CC12 | 127.143 | 31.4005 | 0.27747 | 3 | 2 |
80,228 | 2.36746 | 1.58941 | 1.20598 | 4.9618 | 60.83 | -0.2686 | -0.0468 | 0.2217 | 1,008.6234 | 0.087042 | -493.688637 | -493.680826 | -493.679882 | -493.721371 | 28.154 | OC1C2OC(=O)C12C=O | O=CC12C(=O)OC1C2O | false | CCC12C(C)CC1C2C | O=C1OC2CC12 | 128.083 | 24.3838 | -1.5284 | 4 | 1 |
16,801 | 3.72904 | 2.00303 | 1.40846 | 5.9305 | 66.62 | -0.2186 | -0.026 | 0.1927 | 840.7082 | 0.109223 | -378.724692 | -378.718056 | -378.717112 | -378.755211 | 26.021 | NC1=CC(=O)C2NC12 | NC1=CC(=O)C2NC12 | true | CC1CC(C)C2CC12 | O=C1C=CC2NC12 | 110.116 | 27.9891 | -1.2479 | 3 | 2 |
21,683 | 5.34307 | 1.31557 | 1.07522 | 2.911 | 60.57 | -0.2311 | 0.0004 | 0.2315 | 1,036.1177 | 0.107894 | -415.846836 | -415.839306 | -415.838362 | -415.878971 | 27.484 | NC1=NOC(CO)=C1 | Nc1cc(CO)on1 | false | CCC1CCC(C)C1 | c1cnoc1 | 114.104 | 26.8382 | -0.2509 | 4 | 2 |
82,182 | 2.78304 | 1.56543 | 1.27146 | 1.8345 | 81.12 | -0.2484 | 0.0828 | 0.3312 | 1,093.2614 | 0.182857 | -387.076504 | -387.068191 | -387.067247 | -387.108768 | 33.286 | CC1C2OC2C2(C)CC12 | CC1C2OC2C2(C)CC12 | true | CC1C2CC2C2(C)CC12 | C1C2CC2C2OC12 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
34,887 | 2.31807 | 1.74776 | 1.20809 | 4.577 | 69.56 | -0.2588 | 0.0206 | 0.2793 | 1,014.865 | 0.112767 | -416.740508 | -416.73307 | -416.732126 | -416.772634 | 28.171 | N#CC1C2NC2C11CO1 | N#CC1C2NC2C12CO2 | false | CCC1C2CC2C12CC2 | C1OC12CC1NC12 | 122.127 | 28.4977 | -0.75082 | 3 | 1 |
33,590 | 3.97525 | 1.51463 | 1.37218 | 2.112 | 79.05 | -0.2299 | 0.0203 | 0.2502 | 953.9816 | 0.12522 | -363.49222 | -363.48566 | -363.484716 | -363.522944 | 27.201 | C#CC12C3C4CC1C4N23 | C#CC12C3CC4C3N1C42 | false | CCC12C3CC4C3C1C42 | C1C2C3C1C1C2N31 | 117.151 | 32.576 | 0.0745 | 1 | 0 |
56,076 | 7.0012 | 0.49846 | 0.46934 | 4.8922 | 85.09 | -0.2653 | -0.0395 | 0.2258 | 2,178.5494 | 0.121471 | -400.765072 | -400.755066 | -400.754122 | -400.802108 | 33.51 | CC(=O)CCC#CC#N | CC(=O)CCC#CC#N | true | CCCCCCC(C)C | 121.139 | 33.304 | 0.88258 | 2 | 0 | |
63,859 | 2.3452 | 1.57487 | 1.26345 | 0.8656 | 82.53 | -0.2304 | 0.0336 | 0.264 | 1,091.7642 | 0.156081 | -385.827696 | -385.818587 | -385.817643 | -385.860748 | 35.527 | CC1(C)OC2CC12C#C | C#CC12CC1OC2(C)C | false | CCC12CC1CC2(C)C | C1OC2CC12 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
66,726 | 1.95417 | 1.84645 | 1.79012 | 1.286 | 75.48 | -0.2021 | 0.061 | 0.2632 | 969.66 | 0.145382 | -401.831637 | -401.823122 | -401.822178 | -401.864205 | 32.652 | CC12C3C4N3C1(C)C24O | CC12C3C4N3C1(C)C42O | false | CC12C3C4C3C1(C)C42C | C12C3C1N1C2C31 | 123.155 | 30.8768 | -0.4239 | 2 | 1 |
108,656 | 1.99009 | 1.68742 | 0.9818 | 4.7239 | 82.96 | -0.2077 | 0.0018 | 0.2095 | 1,224.7418 | 0.160163 | -419.246306 | -419.237136 | -419.236191 | -419.280334 | 34.227 | CCC1=C(N)COC1=N | CCC1=C(N)COC1=N | true | CCC1C(C)CCC1C | N=C1C=CCO1 | 126.159 | 35.1831 | 0.61667 | 3 | 2 |
112,427 | 1.94245 | 1.45323 | 0.92615 | 3.9727 | 82.6 | -0.2346 | 0.0385 | 0.2732 | 1,337.7249 | 0.195068 | -404.411611 | -404.402149 | -404.401205 | -404.44584 | 35.915 | CCC1NC(=O)CC1C | CCC1NC(=O)CC1C | true | CCC1CC(C)CC1C | O=C1CCCN1 | 127.187 | 36.0027 | 0.921 | 1 | 1 |
128,989 | 4.27156 | 1.70086 | 1.21648 | 4.4069 | 67.8 | -0.244 | -0.0825 | 0.1615 | 897.083 | 0.082694 | -427.84313 | -427.837568 | -427.836624 | -427.87312 | 21.652 | N1N=C2C=NN=CC2=N1 | c1nncc2n[nH]nc12 | false | C1CCC2CCCC2C1 | c1nncc2n[nH]nc12 | 121.103 | 29.4787 | -0.2521 | 4 | 1 |
6,169 | 3.65877 | 1.4189 | 1.34993 | 2.5208 | 65.13 | -0.2455 | 0.0171 | 0.2626 | 997.455 | 0.140119 | -401.027869 | -401.019052 | -401.018108 | -401.060869 | 32.401 | CC1(C)OC1C(N)=O | CC1(C)OC1C(N)=O | true | CC(C)C1CC1(C)C | C1CO1 | 115.132 | 28.1464 | -0.3509 | 2 | 1 |
7,341 | 4.26826 | 0.94408 | 0.87753 | 1.1386 | 71.67 | -0.241 | -0.0101 | 0.2309 | 1,389.0533 | 0.173948 | -386.162882 | -386.152635 | -386.151691 | -386.198964 | 35.487 | CC(C)C(=O)CCO | CC(C)C(=O)CCO | true | CCCC(C)C(C)C | 116.16 | 31.5478 | 0.5939 | 2 | 1 | |
34,795 | 2.38991 | 1.5772 | 1.11663 | 4.0493 | 71.58 | -0.2874 | -0.0268 | 0.2606 | 1,053.8829 | 0.102409 | -395.665741 | -395.658453 | -395.657508 | -395.697784 | 27.223 | N#CC1N2CC1(C2)C#N | N#CC1N2CC1(C#N)C2 | false | CCC1C2CC1(CC)C2 | C1C2CN1C2 | 119.127 | 29.02 | -0.28224 | 3 | 0 |
16,134 | 3.99022 | 1.79188 | 1.46418 | 3.2924 | 71.05 | -0.2378 | -0.0157 | 0.2222 | 872.7297 | 0.131225 | -346.616353 | -346.609557 | -346.608613 | -346.647258 | 26.311 | O=CC12CC1CC=C2 | O=CC12C=CCC1C2 | false | CCC12CCCC1C2 | C1=CC2CC2C1 | 108.14 | 30.361 | 1.1515 | 1 | 0 |
124,280 | 2.73043 | 1.58683 | 1.00981 | 3.4043 | 70.81 | -0.224 | -0.0474 | 0.1766 | 1,104.636 | 0.113496 | -453.994147 | -453.986109 | -453.985165 | -454.027329 | 29.448 | CC(=O)C1=NNC=C1O | CC(=O)c1n[nH]cc1O | false | CC(C)C1CCCC1C | c1cn[nH]c1 | 126.115 | 30.257 | 0.3179 | 3 | 2 |
57,545 | 3.5737 | 0.71014 | 0.6987 | 1.1657 | 82.61 | -0.2619 | 0.0639 | 0.3258 | 1,745.1697 | 0.202564 | -425.412253 | -425.40155 | -425.400606 | -425.448405 | 39.562 | CC(C)(O)CCC1CO1 | CC(C)(O)CCC1CO1 | true | CC(C)(C)CCC1CC1 | C1CO1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
105,511 | 2.02291 | 1.31498 | 1.12856 | 3.2933 | 80.93 | -0.2347 | 0.0678 | 0.3025 | 1,267.5417 | 0.204088 | -425.400779 | -425.390376 | -425.389432 | -425.435929 | 38.403 | CC(C)C1(CO)COC1 | CC(C)C1(CO)COC1 | true | CCC1(C(C)C)CCC1 | C1COC1 | 130.187 | 35.1758 | 0.6513 | 2 | 1 |
93,312 | 2.05859 | 1.64125 | 1.1164 | 4.8268 | 75.9 | -0.2608 | -0.0437 | 0.2171 | 1,134.8431 | 0.147663 | -402.002167 | -401.993469 | -401.992525 | -402.03588 | 32.114 | CC1CCC(=O)C1C#N | CC1CCC(=O)C1C#N | true | CCC1C(C)CCC1C | O=C1CCCC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
39,695 | 3.7088 | 1.72538 | 1.5935 | 1.4966 | 77.95 | -0.2245 | 0.0756 | 0.3001 | 900.8403 | 0.149708 | -364.734568 | -364.728305 | -364.727361 | -364.764822 | 27.171 | C1CC11C2C3C2C2C3N12 | C1CC12C1C3C1C1C3N12 | false | C1CC12C1C3C1C1C3C12 | C1CC12C1C3C1C1C3N12 | 119.167 | 31.85 | 0.4612 | 1 | 0 |
50,772 | 12.69803 | 0.41786 | 0.40745 | 1.7542 | 108.87 | -0.2408 | -0.0607 | 0.1801 | 2,456.9192 | 0.08542 | -382.225308 | -382.215871 | -382.214927 | -382.260974 | 32.1 | O=CCC#CC#CC#C | C#CC#CC#CCC=O | false | CCCCCCCCC | 116.119 | 35.066 | 0.2154 | 1 | 0 | |
73,111 | 2.66698 | 1.56837 | 1.29626 | 5.1749 | 71.59 | -0.2389 | 0.0187 | 0.2575 | 1,038.0823 | 0.148413 | -439.118055 | -439.110193 | -439.109249 | -439.15043 | 30.475 | CC12CNC1CC(=O)O2 | CC12CNC1CC(=O)O2 | true | CC1CC2CCC2(C)C1 | O=C1CC2NCC2O1 | 127.143 | 30.9047 | -0.3362 | 3 | 1 |
86,107 | 2.41168 | 1.49764 | 1.03089 | 1.269 | 84.91 | -0.2177 | 0.0243 | 0.242 | 1,214.0427 | 0.183472 | -387.097656 | -387.089018 | -387.088074 | -387.130473 | 34.187 | CC1=CC2CC2C(O)C1 | CC1=CC2CC2C(O)C1 | true | CC1CC(C)C2CC2C1 | C1=CC2CC2CC1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
24,752 | 3.58132 | 1.23145 | 0.91636 | 6.6911 | 73.42 | -0.2495 | -0.0762 | 0.1733 | 1,158.7854 | 0.091089 | -415.671437 | -415.663977 | -415.663033 | -415.703954 | 27.06 | O=C(C#N)C1=CNC=C1 | N#CC(=O)c1cc[nH]c1 | false | CCC(C)C1CCCC1 | c1cc[nH]c1 | 120.111 | 30.7362 | 0.72098 | 2 | 1 |
1,818 | 4.05904 | 2.15603 | 1.98902 | 1.5465 | 59.77 | -0.262 | 0.0839 | 0.3459 | 748.4251 | 0.146283 | -346.839595 | -346.831766 | -346.830822 | -346.870906 | 29.424 | CC(C)(O)C1CO1 | CC(C)(O)C1CO1 | true | CC(C)(C)C1CC1 | C1CO1 | 102.133 | 26.0378 | 0.1561 | 2 | 1 |
79,319 | 3.86802 | 1.23245 | 1.15542 | 2.9882 | 78.11 | -0.2398 | -0.0307 | 0.209 | 1,116.7087 | 0.14743 | -401.885229 | -401.877262 | -401.876318 | -401.917808 | 30.199 | CC1C2C3CN1C23C=O | CC1C2C3CN1C32C=O | false | CCC12C3CC1C2C3C | C1C2C3CN1C23 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
10,141 | 2.79532 | 1.41036 | 0.98744 | 4.5876 | 63.51 | -0.3134 | -0.0368 | 0.2766 | 1,140.5867 | 0.105232 | -378.721445 | -378.71276 | -378.711816 | -378.75548 | 29.087 | CCOC(C#N)C#N | CCOC(C#N)C#N | true | CCCC(CC)CC | 110.116 | 26.64 | 0.43866 | 3 | 0 | |
107,554 | 2.3941 | 1.55667 | 1.08682 | 2.6139 | 80.79 | -0.22 | 0.0265 | 0.2465 | 1,165.5546 | 0.17109 | -403.132959 | -403.124016 | -403.123072 | -403.166257 | 34.038 | CC1=CCC2NC12CO | CC1=CCC2NC12CO | true | CCC12CC1CCC2C | C1=CC2NC2C1 | 125.171 | 35.1145 | 0.0393 | 2 | 2 |
129,198 | 3.46256 | 1.35492 | 0.97385 | 2.0511 | 84.83 | -0.2413 | -0.0727 | 0.1686 | 1,135.7384 | 0.115909 | -412.976423 | -412.969068 | -412.968124 | -413.008697 | 28.02 | N=C1NN=CC(=N)C=C1 | N=c1ccc(=N)[nH]nc1 | false | CC1CCCC(C)CC1 | N=c1ccc(=N)[nH]nc1 | 122.131 | 30.2971 | -0.63136 | 3 | 3 |
122,579 | 5.24909 | 0.69356 | 0.64796 | 2.0486 | 76.58 | -0.2485 | 0.0235 | 0.272 | 1,742.6179 | 0.170961 | -440.288685 | -440.279271 | -440.278327 | -440.324491 | 32.706 | COCCC1CN=CO1 | COCCC1CN=CO1 | true | CCCCC1CCCC1 | C1=NCCO1 | 129.159 | 34.725 | 0.45 | 3 | 0 |
5,618 | 3.17806 | 1.78997 | 1.24755 | 1.7256 | 70.38 | -0.1933 | 0.0323 | 0.2256 | 985.8758 | 0.143018 | -363.888911 | -363.88082 | -363.879876 | -363.921392 | 30.036 | CCC1=COC=C1N | CCc1cocc1N | false | CCC1CCCC1C | c1ccoc1 | 111.144 | 32.4984 | 1.4242 | 2 | 1 |
85,370 | 2.23403 | 1.77017 | 1.05157 | 3.8095 | 84.91 | -0.2321 | -0.0601 | 0.172 | 1,142.141 | 0.148785 | -401.967013 | -401.958962 | -401.958017 | -401.999608 | 31.169 | CC1OC(=N)C=CC=C1 | CC1C=CC=CC(=N)O1 | false | CC1CCCCC(C)C1 | N=C1C=CC=CCO1 | 123.155 | 36.5537 | 1.49477 | 2 | 1 |
79,608 | 2.25225 | 1.96737 | 1.524 | 4.4156 | 72.13 | -0.2383 | -0.0149 | 0.2234 | 942.9715 | 0.137313 | -417.9737 | -417.966262 | -417.965317 | -418.005475 | 29.033 | CC1C2C3NC3C(=O)N12 | CC1C2C3NC3C(=O)N12 | true | CC1C2CC2C2C(C)C12 | O=C1C2NC2C2CN12 | 124.143 | 30.8077 | -1.0603 | 2 | 1 |
90,659 | 4.48702 | 1.02701 | 0.99124 | 2.9987 | 72.41 | -0.2364 | -0.0376 | 0.1987 | 1,229.1404 | 0.133437 | -458.926827 | -458.918309 | -458.917365 | -458.95987 | 31.947 | CC1OC2C1C2(O)C=O | CC1OC2C1C2(O)C=O | true | CCC1(C)C2CC(C)C21 | C1OC2CC12 | 128.127 | 28.8388 | -0.6665 | 3 | 1 |
52,830 | 2.73341 | 0.99374 | 0.95314 | 4.6145 | 74.3 | -0.255 | -0.0033 | 0.2518 | 1,342.2613 | 0.122776 | -437.873521 | -437.863878 | -437.862934 | -437.910316 | 32.928 | CC#CC1(N)COC1=O | CC#CC1(N)COC1=O | true | CCCC1(C)CCC1C | O=C1CCO1 | 125.127 | 31.3274 | -0.736 | 3 | 1 |
63,237 | 2.5315 | 1.62843 | 1.36253 | 2.4463 | 80.14 | -0.2243 | 0.0064 | 0.2307 | 1,047.3062 | 0.170888 | -403.127452 | -403.118927 | -403.117983 | -403.16009 | 33.773 | CC1(O)C=CCN2CC12 | CC1(O)C=CCN2CC21 | false | CC1(C)CCCC2CC21 | C1=CCN2CC2C1 | 125.171 | 35.1248 | -0.0086 | 2 | 1 |
71,907 | 3.12992 | 1.68353 | 1.60418 | 1.2082 | 80.14 | -0.2461 | 0.0841 | 0.3302 | 964.2146 | 0.185824 | -387.111252 | -387.104291 | -387.103346 | -387.141995 | 30.028 | CC12CC3CC(C1)C3O2 | CC12CC3CC(C1)C3O2 | true | CC12CC3CC(C1)C3C2 | C1C2CC3CC1C3O2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
82,665 | 3.0838 | 1.67132 | 1.34186 | 1.7047 | 71.09 | -0.2367 | -0.017 | 0.2197 | 967.7662 | 0.136947 | -421.796712 | -421.789767 | -421.788823 | -421.827895 | 27.945 | CC1C2OC3C2C(=O)C13 | CC1C2OC3C1C(=O)C23 | false | CC1C2CC3C1C(C)C23 | O=C1C2CC3OC2C13 | 124.139 | 29.812 | 0.2186 | 2 | 0 |
109,389 | 2.98302 | 1.08351 | 0.86921 | 1.154 | 88.9 | -0.2308 | 0.0155 | 0.2463 | 1,432.9219 | 0.206997 | -388.2991 | -388.289825 | -388.28888 | -388.333407 | 35.32 | CCC1=CCCCOC1 | CCC1=CCCCOC1 | true | CCC1CCCCCC1 | C1=CCOCCC1 | 126.199 | 38.427 | 2.1332 | 1 | 0 |
19,087 | 3.3729 | 2.40723 | 1.88285 | 1.5534 | 66.86 | -0.2203 | 0.0934 | 0.3137 | 763.2587 | 0.144856 | -363.822454 | -363.81621 | -363.815266 | -363.852474 | 25.309 | C1C2CC3OC3CN12 | C1C2OC2CN2CC12 | false | C1C2CC3CC3CC12 | C1C2OC2CN2CC12 | 111.144 | 28.639 | -0.1583 | 2 | 0 |
18,411 | 3.31973 | 2.21249 | 1.48825 | 1.5594 | 63.38 | -0.2559 | 0.0679 | 0.3238 | 842.3467 | 0.145427 | -400.962392 | -400.95589 | -400.954946 | -400.992885 | 25.793 | C1OCC2NC2CO1 | C1OCC2NC2CO1 | true | C1CCC2CC2CC1 | C1OCC2NC2CO1 | 115.132 | 27.4827 | -0.6689 | 3 | 1 |
18,984 | 4.50429 | 2.34004 | 1.91069 | 0.9945 | 55.73 | -0.246 | 0.0606 | 0.3067 | 689.5261 | 0.109028 | -419.595377 | -419.589981 | -419.589037 | -419.624672 | 21.938 | C1OC2C3OC2C3O1 | C1OC2C3OC2C3O1 | true | C1CC2C3CC2C3C1 | C1OC2C3OC2C3O1 | 114.1 | 23.274 | -0.4911 | 3 | 0 |
31,517 | 3.22439 | 1.08084 | 0.86057 | 0.8017 | 77.72 | -0.174 | 0.0357 | 0.2097 | 1,360.7081 | 0.146816 | -439.112051 | -439.102453 | -439.101509 | -439.146746 | 34.765 | CCC1=CC(O)=C(N)O1 | CCc1cc(O)c(N)o1 | false | CCC1CC(C)C(C)C1 | c1ccoc1 | 127.143 | 34.1632 | 1.1298 | 3 | 2 |
5,100 | 3.39478 | 2.12077 | 1.32706 | 3.5481 | 68.35 | -0.1835 | 0.0369 | 0.2204 | 905.2485 | 0.130382 | -379.952276 | -379.944101 | -379.943157 | -379.985291 | 29.168 | CN1C(=N)OC=C1C | Cc1coc(=N)n1C | false | CC1CCC(C)C1C | N=c1[nH]cco1 | 112.132 | 28.2707 | 0.40599 | 3 | 1 |
52,374 | 6.66408 | 0.58509 | 0.5415 | 4.4225 | 70.85 | -0.2618 | -0.0675 | 0.1943 | 1,883.836 | 0.106887 | -457.723353 | -457.713312 | -457.712368 | -457.760425 | 32.907 | O=CCOCC(=O)C#C | C#CC(=O)COCC=O | false | CCCCCC(C)CC | 126.111 | 30.723 | -0.5958 | 3 | 0 | |
59,141 | 3.07363 | 1.20089 | 1.09461 | 1.6142 | 85.44 | -0.2175 | 0.0672 | 0.2847 | 1,239.9759 | 0.194006 | -367.116867 | -367.108098 | -367.107154 | -367.150072 | 34.653 | CC(C)C1C2C3CN3C12 | CC(C)C1C2C3CN3C12 | true | CC(C)C1C2C3CC3C12 | C1C2C1N1CC21 | 123.199 | 36.1 | 0.9548 | 1 | 0 |
91,269 | 2.69238 | 1.47395 | 1.27198 | 3.209 | 79.08 | -0.2514 | 0.031 | 0.2824 | 1,090.0422 | 0.172724 | -403.16821 | -403.16016 | -403.159216 | -403.201439 | 31.371 | CC1CC2OC(=N)CC12 | CC1CC2OC(=N)CC12 | true | CC1CC2CC(C)C2C1 | N=C1CC2CCC2O1 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
31,903 | 3.61928 | 1.12418 | 0.86244 | 1.1703 | 82.48 | -0.1928 | -0.0083 | 0.1845 | 1,278.9367 | 0.111142 | -420.615294 | -420.606785 | -420.605841 | -420.648953 | 30.868 | COC1=CC=C(O1)C#C | C#Cc1ccc(OC)o1 | false | CCC1CCC(CC)C1 | c1ccoc1 | 122.123 | 33.195 | 1.2695 | 2 | 0 |
129,140 | 3.94796 | 1.28689 | 0.98704 | 5.2243 | 75.87 | -0.2562 | -0.0812 | 0.175 | 1,094.2614 | 0.077836 | -427.77775 | -427.770429 | -427.769485 | -427.809843 | 27.083 | N=C1N=NNC(=N1)C#C | C#Cc1nc(=N)nn[nH]1 | false | CCC1CCCC(C)C1 | N=c1nc[nH]nn1 | 121.103 | 27.9674 | -1.33953 | 4 | 2 |
112,578 | 3.4069 | 0.96714 | 0.91981 | 2.4434 | 78.16 | -0.2544 | 0.0217 | 0.2761 | 1,349.7665 | 0.156539 | -422.974163 | -422.964532 | -422.963588 | -423.008945 | 35.793 | CC1(CC(CO)O1)C#C | C#CC1(C)CC(CO)O1 | false | CCC1CC(C)(CC)C1 | C1COC1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
106,482 | 2.62675 | 1.74966 | 1.3149 | 3.7079 | 67.78 | -0.246 | 0.0089 | 0.255 | 992.8653 | 0.13637 | -458.966639 | -458.958976 | -458.958032 | -458.998816 | 29.369 | COC12CC(C1)OC2=O | COC12CC(C1)OC2=O | true | CCC12CC(CC1C)C2 | O=C1OC2CC1C2 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
110,162 | 2.65011 | 1.20161 | 0.90593 | 2.8477 | 72.26 | -0.2519 | -0.0154 | 0.2365 | 1,265.7667 | 0.124213 | -434.052959 | -434.044183 | -434.043239 | -434.087016 | 31.147 | CNC1C(OC1=N)C#N | CNC1C(=N)OC1C#N | false | CCC1CC(C)C1CC | N=C1CCO1 | 125.131 | 31.0604 | -0.52595 | 4 | 2 |
98,196 | 2.8417 | 1.02078 | 0.96384 | 2.9529 | 72.71 | -0.2377 | 0.036 | 0.2738 | 1,348.7894 | 0.168321 | -477.45538 | -477.444441 | -477.443496 | -477.491597 | 38.952 | CNC(=O)C(C)(O)CO | CNC(=O)C(C)(O)CO | true | CCC(C)C(C)(C)CC | 133.147 | 31.7763 | -1.5243 | 3 | 3 | |
104,938 | 2.92742 | 0.86215 | 0.7188 | 1.6861 | 92.17 | -0.2452 | -0.0275 | 0.2178 | 1,572.4529 | 0.132581 | -384.617572 | -384.607943 | -384.606999 | -384.652489 | 34.93 | CCC1(CO1)C#CC#C | C#CC#CC1(CC)CO1 | false | CCCCC1(CC)CC1 | C1CO1 | 120.151 | 35.583 | 0.802 | 1 | 0 |
116,512 | 2.74218 | 1.14711 | 0.88576 | 2.5916 | 81.7 | -0.2524 | 0.0769 | 0.3293 | 1,377.0685 | 0.207792 | -425.432362 | -425.423222 | -425.422278 | -425.466325 | 35.188 | OCC1CCCCCO1 | OCC1CCCCCO1 | true | CCC1CCCCCC1 | C1CCCOCC1 | 130.187 | 35.2938 | 0.9379 | 2 | 1 |
502 | 18.86105 | 1.34062 | 1.32968 | 0.0008 | 48.98 | -0.2578 | -0.0386 | 0.2193 | 826.9499 | 0.093635 | -306.384286 | -306.377325 | -306.376381 | -306.416352 | 21.865 | O=CCCC=O | O=CCCC=O | true | CCCCCC | 86.09 | 21.362 | 0.1644 | 2 | 0 | |
104,911 | 2.12764 | 1.44721 | 1.02204 | 5.345 | 80.54 | -0.2735 | 0.0376 | 0.3111 | 1,245.2227 | 0.168132 | -403.157133 | -403.146856 | -403.145912 | -403.191907 | 37.814 | CCC1(CC1(C)O)C#N | CCC1(C#N)CC1(C)O | false | CCC1(CC)CC1(C)C | C1CC1 | 125.171 | 33.5778 | 1.06108 | 2 | 1 |
36,856 | 3.59959 | 1.09729 | 1.02911 | 1.1914 | 85.91 | -0.2185 | 0.0819 | 0.3004 | 1,272.4601 | 0.195207 | -367.14479 | -367.136272 | -367.135328 | -367.178319 | 33.214 | C(N1CC1)C12CC1CC2 | C1CC2(CN3CC3)CC12 | false | C1CC1CC12CCC1C2 | C1CC2(CN3CC3)CC12 | 123.199 | 36.214 | 1.1021 | 1 | 0 |
117,525 | 2.13906 | 1.15772 | 0.85865 | 2.3935 | 75.62 | -0.2461 | 0.0174 | 0.2635 | 1,391.0042 | 0.144415 | -439.069686 | -439.059078 | -439.058134 | -439.10687 | 36.844 | COCC(C#C)C(N)=O | C#CC(COC)C(N)=O | false | CCCC(CC)C(C)C | 127.143 | 33.3934 | -0.6325 | 2 | 1 |
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