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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2,086 | 4.48153 | 2.25226 | 1.61041 | 0.222 | 73.6 | -0.225 | 0.0364 | 0.2614 | 825.6757 | 0.173548 | -273.815873 | -273.808831 | -273.807887 | -273.846486 | 27.335 | CC1=CCCCC1 | CC1=CCCCC1 | true | CC1CCCCC1 | C1=CCCCC1 | 96.173 | 32.225 | 2.5067 | 0 | 0 |
54,505 | 3.2638 | 1.46076 | 1.15667 | 1.8373 | 69.23 | -0.244 | -0.0191 | 0.2249 | 1,048.0449 | 0.123684 | -437.903812 | -437.895935 | -437.894991 | -437.936621 | 29.372 | CC(=O)C12CC1OC=N2 | CC(=O)C12CC1OC=N2 | true | CC(C)C12CCCC1C2 | C1=NC2CC2O1 | 125.127 | 31.394 | 0.145 | 3 | 0 |
32,247 | 2.62113 | 1.5574 | 0.98305 | 2.5577 | 79.62 | -0.2031 | 0.0118 | 0.2149 | 1,166.0707 | 0.137358 | -421.888615 | -421.880643 | -421.879698 | -421.921144 | 30.746 | COC1=CC=CC=C1O | COc1ccccc1O | false | CCC1CCCCC1C | c1ccccc1 | 124.139 | 34.6588 | 1.4008 | 2 | 1 |
65,517 | 3.01133 | 1.49035 | 1.2524 | 1.6279 | 74.52 | -0.236 | 0.0787 | 0.3147 | 1,064.2069 | 0.1578 | -422.959602 | -422.951366 | -422.950422 | -422.99219 | 31.999 | CC1(OC2CC12)C1CO1 | CC1(C2CO2)OC2CC21 | false | CC1(C2CC2)CC2CC21 | C1OC1C1OC2CC21 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
77,673 | 2.2736 | 1.65837 | 1.35214 | 1.4996 | 71.04 | -0.2325 | 0.063 | 0.2955 | 1,048.5341 | 0.15705 | -460.142062 | -460.13288 | -460.131936 | -460.17528 | 34.529 | CC12OCOC1(C)C2O | CC12OCOC1(C)C2O | true | CC1C2(C)CCCC12C | C1OC2CC2O1 | 130.143 | 29.8538 | -0.1174 | 3 | 1 |
112,984 | 3.92632 | 0.9477 | 0.86658 | 2.6803 | 71.6 | -0.2507 | 0.061 | 0.3117 | 1,367.1845 | 0.158758 | -460.1143 | -460.105516 | -460.104572 | -460.14889 | 32.03 | OCC1CC(O1)C1CO1 | OCC1CC(C2CO2)O1 | false | CCC1CC(C2CC2)C1 | C1CC(C2CO2)O1 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
62,996 | 2.13473 | 1.70753 | 1.27571 | 1.4101 | 71.29 | -0.2422 | -0.0369 | 0.2053 | 1,049.9131 | 0.144918 | -439.038763 | -439.029884 | -439.02894 | -439.072194 | 33.349 | CC1(O)C2CN2C1C=O | CC1(O)C(C=O)N2CC21 | false | CCC1C2CC2C1(C)C | C1CN2CC12 | 127.143 | 30.9698 | -0.9973 | 3 | 1 |
15,367 | 3.1513 | 1.28349 | 0.9897 | 2.3334 | 72.99 | -0.2318 | -0.0243 | 0.2075 | 1,205.8888 | 0.163232 | -365.039809 | -365.030734 | -365.02979 | -365.074664 | 31.915 | CCN1CC1CC=O | CCN1CC1CC=O | true | CCCC1CC1CC | C1CN1 | 113.16 | 31.716 | 0.2795 | 2 | 0 |
69,353 | 2.88171 | 1.32839 | 1.09467 | 1.3912 | 74.75 | -0.2537 | 0.0328 | 0.2866 | 1,127.3292 | 0.132974 | -421.749996 | -421.741134 | -421.74019 | -421.782962 | 34.537 | OC12CC1C(O)(C2)C#C | C#CC1(O)CC2(O)CC12 | false | CCC1(C)CC2(C)CC12 | C1CC2CC12 | 124.139 | 31.4566 | -0.4946 | 2 | 2 |
48,149 | 4.0584 | 0.88719 | 0.79742 | 2.0649 | 60.46 | -0.2926 | -0.1156 | 0.177 | 1,332.5929 | 0.062619 | -488.699497 | -488.690829 | -488.689885 | -488.734798 | 28.261 | N=C(OC(=O)C=O)C#N | N#CC(=N)OC(=O)C=O | false | CCC(C)CC(C)CC | 126.071 | 25.4957 | -0.77065 | 5 | 1 | |
94,676 | 2.31981 | 1.55843 | 1.1421 | 0.1904 | 92.4 | -0.2461 | 0.0822 | 0.3283 | 1,227.096 | 0.229128 | -352.379561 | -352.369912 | -352.368967 | -352.412911 | 38.516 | CC1CCC2(C)CC12C | CC1CCC2(C)CC12C | true | CC1CCC2(C)CC12C | C1CC2CC2C1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
115,359 | 3.09034 | 1.09146 | 0.96937 | 2.539 | 80.92 | -0.2471 | 0.0138 | 0.261 | 1,313.7293 | 0.183167 | -424.232331 | -424.223333 | -424.222389 | -424.266058 | 34.416 | CC1COC(CO)C=C1 | CC1C=CC(CO)OC1 | false | CCC1CCC(C)CC1 | C1=CCOCC1 | 128.171 | 35.1298 | 0.5698 | 2 | 1 |
93,926 | 3.33525 | 1.14799 | 0.99257 | 2.9931 | 74.45 | -0.2293 | 0.0338 | 0.2631 | 1,253.1488 | 0.171521 | -440.339421 | -440.330211 | -440.329267 | -440.374238 | 34.34 | CC1CCC(O1)C(N)=O | CC1CCC(C(N)=O)O1 | false | CC1CCC(C(C)C)C1 | C1CCOC1 | 129.159 | 32.7634 | 0.0392 | 2 | 1 |
35,695 | 2.49046 | 1.42194 | 1.08527 | 4.5917 | 79.64 | -0.25 | 0.0134 | 0.2634 | 1,161.715 | 0.160719 | -382.047921 | -382.03962 | -382.038675 | -382.081163 | 31.35 | N#CC1NCC11CCC1 | N#CC1NCC12CCC2 | false | CCC1CCC12CCC2 | C1CC2(C1)CNC2 | 122.171 | 33.6877 | 0.65208 | 2 | 1 |
37,675 | 3.0896 | 2.50713 | 2.12698 | 0.3476 | 72.19 | -0.2031 | 0.0749 | 0.278 | 744.8019 | 0.140983 | -380.807943 | -380.802801 | -380.801857 | -380.837056 | 23.371 | C1C2C3C4C5C(C5N14)N23 | C1C2C3C4C5C(C5N23)N14 | false | C1C2C3C2C2C4C1C3C42 | C1C2C3C4C5C(C5N23)N14 | 120.155 | 30.975 | -0.8824 | 2 | 0 |
96,710 | 3.00079 | 0.99076 | 0.7829 | 2.8863 | 82.87 | -0.2403 | -0.0378 | 0.2025 | 1,459.7844 | 0.146708 | -398.123206 | -398.113535 | -398.11259 | -398.15843 | 34.223 | CN=C(NC1CC1)C#N | CN=C(C#N)NC1CC1 | false | CCC(CC)CC1CC1 | C1CC1 | 123.159 | 35.1297 | 0.29028 | 2 | 1 |
107,922 | 3.89463 | 1.14142 | 1.09755 | 0.3652 | 74.78 | -0.2248 | 0.0717 | 0.2965 | 1,189.3897 | 0.158254 | -422.956418 | -422.948063 | -422.947119 | -422.98931 | 32.305 | CCC12OC3C1C2C3O | CCC12OC3C(O)C1C32 | false | CCC12CC3C(C)C1C32 | C1C2OC3C1C23 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
22,722 | 3.81633 | 0.92847 | 0.82522 | 1.5121 | 84.99 | -0.2262 | 0.0186 | 0.2448 | 1,445.0593 | 0.169676 | -403.08608 | -403.076896 | -403.075952 | -403.120133 | 34.84 | CCC12CC1C(C2)=NO | CCC12CC(=NO)C1C2 | false | CCC1CC2(CC)CC12 | N=C1CC2CC12 | 125.171 | 34.6695 | 1.6366 | 2 | 1 |
34,091 | 3.50161 | 1.53259 | 1.31839 | 1.7875 | 77.36 | -0.2317 | 0.0225 | 0.2542 | 990.2117 | 0.136343 | -384.621221 | -384.61405 | -384.613106 | -384.652516 | 29.286 | C#CC12CCC3C(O1)C23 | C#CC12CCC3C(O1)C32 | false | CCC12CCC3C(C1)C32 | C1CC2C3OC1C23 | 120.151 | 32.651 | 0.797 | 1 | 0 |
79,060 | 4.94933 | 1.13131 | 1.04553 | 0.2645 | 88.71 | -0.2071 | 0.017 | 0.2242 | 1,240.8635 | 0.183099 | -349.910111 | -349.902079 | -349.901135 | -349.942175 | 32.343 | CC1C2C3C=C(C)C2C13 | CC1=CC2C3C(C)C2C13 | false | CC1CC2C3C(C)C2C13 | C1=CC2C3CC2C13 | 120.195 | 36.881 | 2.0744 | 0 | 0 |
27,718 | 2.9617 | 1.36316 | 0.93456 | 5.2464 | 71.79 | -0.2063 | -0.0128 | 0.1936 | 1,148.2595 | 0.091207 | -448.983315 | -448.975332 | -448.974387 | -449.015684 | 29.833 | NC1=NC(N)=C(O1)C#N | N#Cc1oc(N)nc1N | false | CCC1CC(C)CC1C | c1cocn1 | 124.103 | 30.0428 | -0.28932 | 5 | 2 |
91,319 | 2.47836 | 1.55886 | 1.22861 | 2.2171 | 74.55 | -0.2103 | 0.0532 | 0.2635 | 1,088.5536 | 0.169734 | -440.227442 | -440.218471 | -440.217527 | -440.260734 | 34.814 | CC1(O)CN2CC(O)C12 | CC1(O)CN2CC(O)C21 | false | CC1CC2CC(C)(C)C12 | C1CN2CCC12 | 129.159 | 31.9916 | -1.2039 | 3 | 2 |
92,020 | 2.82173 | 1.60123 | 1.20981 | 2.9282 | 77.49 | -0.242 | 0.0677 | 0.3097 | 1,076.1393 | 0.173086 | -403.116572 | -403.108903 | -403.107958 | -403.148423 | 30.992 | CC1CC2OC2C2NC12 | CC1CC2OC2C2NC12 | true | CC1CC2CC2C2CC12 | C1CC2OC2C2NC12 | 125.171 | 33.1537 | 0.134 | 2 | 1 |
75,218 | 3.6506 | 1.14374 | 1.0335 | 1.0113 | 89.09 | -0.224 | 0.0201 | 0.2441 | 1,230.7756 | 0.158532 | -348.730589 | -348.722054 | -348.72111 | -348.763265 | 33.618 | CC1=CCC2(CC12)C#C | C#CC12CC=C(C)C1C2 | false | CCC12CCC(C)C1C2 | C1=CC2CC2C1 | 118.179 | 37.747 | 1.9759 | 0 | 0 |
16,629 | 2.99047 | 2.32655 | 1.52999 | 3.9115 | 67.49 | -0.2378 | -0.0123 | 0.2256 | 850.5603 | 0.143155 | -363.874449 | -363.867264 | -363.86632 | -363.905816 | 27.708 | CC1C2NC2CC1=O | CC1C(=O)CC2NC21 | false | CC1CC2CC2C1C | O=C1CC2NC2C1 | 111.144 | 29.4997 | -0.0643 | 2 | 1 |
456 | 6.95584 | 3.02672 | 2.23957 | 0.2336 | 62.6 | -0.2238 | 0.037 | 0.2608 | 609.4914 | 0.144201 | -234.522504 | -234.51632 | -234.515375 | -234.551976 | 22.921 | CC1=CCCC1 | CC1=CCCC1 | true | CC1CCCC1 | C1=CCCC1 | 82.146 | 27.608 | 2.1166 | 0 | 0 |
36,404 | 5.37999 | 0.82312 | 0.76911 | 4.6989 | 74.27 | -0.2436 | 0.0156 | 0.2592 | 1,440.3345 | 0.135071 | -417.96 | -417.951583 | -417.950639 | -417.993843 | 30.578 | N#CCN1CC2(CO2)C1 | N#CCN1CC2(CO2)C1 | true | CCCC1CC2(CC2)C1 | C1NCC12CO2 | 124.143 | 30.736 | -0.40542 | 3 | 0 |
85,220 | 2.58739 | 1.16502 | 0.8738 | 4.3823 | 63.87 | -0.2857 | -0.0226 | 0.2631 | 1,272.3118 | 0.110465 | -494.941779 | -494.933095 | -494.932151 | -494.976433 | 29.867 | CC1OC(=O)C1OC=O | CC1OC(=O)C1OC=O | true | CCCC1C(C)CC1C | O=C1CCO1 | 130.099 | 26.491 | -0.5267 | 4 | 0 |
123,707 | 4.14668 | 1.61986 | 1.2693 | 3.0892 | 66.92 | -0.2309 | -0.0121 | 0.2188 | 925.3434 | 0.103259 | -436.643521 | -436.637555 | -436.636611 | -436.673754 | 24.389 | C1C2OC3=CON=C3C12 | c1onc2c1OC1CC21 | false | C1CC2CC3CC3C2C1 | c1onc2c1OC1CC21 | 123.111 | 28.277 | 0.9229 | 3 | 0 |
107,595 | 2.66709 | 1.65277 | 1.17835 | 2.4956 | 73.58 | -0.251 | 0.0226 | 0.2736 | 1,068.2478 | 0.148106 | -439.077002 | -439.068772 | -439.067828 | -439.10972 | 31.121 | COC12CC1COC2=N | COC12CC1COC2=N | true | CCC12CC1CCC2C | N=C1OCC2CC12 | 127.143 | 31.5257 | 0.39897 | 3 | 1 |
14,613 | 12.91081 | 0.62249 | 0.60785 | 2.5942 | 69.45 | -0.2572 | -0.0293 | 0.228 | 1,724.5201 | 0.126341 | -383.695053 | -383.685687 | -383.684743 | -383.730642 | 31.122 | O=CCCOCC#C | C#CCOCCC=O | false | CCCCCCCC | 112.128 | 30.333 | 0.2252 | 2 | 0 | |
93,029 | 2.59343 | 1.77464 | 1.32999 | 2.5293 | 79.4 | -0.2381 | 0.029 | 0.2671 | 1,027.8679 | 0.173113 | -403.149223 | -403.141444 | -403.1405 | -403.18151 | 30.855 | CC1OC=NC2CC1C2 | CC1OC=NC2CC1C2 | true | CC1CCCC2CC1C2 | C1=NC2CC(CO1)C2 | 125.171 | 35.551 | 1.212 | 2 | 0 |
31,015 | 3.11699 | 1.17419 | 0.8844 | 1.7384 | 76.19 | -0.2212 | 0.009 | 0.2301 | 1,314.2827 | 0.146755 | -439.133624 | -439.124205 | -439.123261 | -439.168203 | 33.481 | CC1=NC(CO)=C(C)O1 | Cc1nc(CO)c(C)o1 | false | CCC1CC(C)CC1C | c1cocn1 | 127.143 | 31.8998 | 0.78374 | 3 | 1 |
14,266 | 3.09633 | 2.65007 | 1.86403 | 2.4492 | 68.42 | -0.2399 | 0.0288 | 0.2687 | 760.497 | 0.145321 | -363.855633 | -363.84921 | -363.848266 | -363.886288 | 25.18 | C1C2CC1N=COC2 | C1=NC2CC(CO1)C2 | false | C1CCC2CC(C1)C2 | C1=NC2CC(CO1)C2 | 111.144 | 30.956 | 0.8235 | 2 | 0 |
133,777 | 3.11992 | 0.99539 | 0.91929 | 2.8914 | 61.92 | -0.2683 | 0.0603 | 0.3286 | 1,306.0487 | 0.132034 | -549.496316 | -549.487278 | -549.486333 | -549.531296 | 32.458 | CCC1NC1C(F)(F)F | CCC1NC1C(F)(F)F | true | CCC1CC1C(C)(C)C | C1CN1 | 139.12 | 27.0577 | 1.2991 | 1 | 1 |
39,235 | 2.84009 | 1.63401 | 1.20736 | 1.2639 | 81.77 | -0.2359 | 0.0822 | 0.3181 | 1,082.8343 | 0.185005 | -387.063813 | -387.056328 | -387.055384 | -387.095329 | 31.199 | C1C2CCC3CC3OC12 | C1CC2CC2OC2CC12 | false | C1CC2CC2CC2CC12 | C1CC2CC2OC2CC12 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
8,979 | 7.07831 | 0.89716 | 0.80045 | 3.3258 | 67.59 | -0.246 | -0.0728 | 0.1732 | 1,319.0336 | 0.104746 | -378.690857 | -378.68207 | -378.681126 | -378.725088 | 30.09 | N=C(NCC#C)C=O | C#CCNC(=N)C=O | false | CCCCC(C)CC | 110.116 | 30.6264 | -0.61463 | 2 | 2 | |
6,202 | 3.88531 | 1.55488 | 1.46531 | 4.5536 | 60.27 | -0.2661 | 0.0123 | 0.2784 | 903.4955 | 0.129806 | -420.925833 | -420.91813 | -420.917185 | -420.957659 | 29.022 | CC1(O)COC(=O)C1 | CC1(O)COC(=O)C1 | true | CC1CCC(C)(C)C1 | O=C1CCCO1 | 116.116 | 26.1998 | -0.3157 | 3 | 1 |
24,036 | 4.43836 | 1.05184 | 0.87402 | 2.1125 | 77.71 | -0.2655 | -0.0374 | 0.2281 | 1,247.1786 | 0.115351 | -379.744464 | -379.737035 | -379.736091 | -379.777842 | 27.159 | N#CCC1=CN=CC=C1 | N#CCc1cccnc1 | false | CCCC1CCCCC1 | c1ccncc1 | 118.139 | 33.554 | 1.14768 | 2 | 0 |
26,222 | 3.2552 | 1.04782 | 0.96405 | 1.7865 | 82.59 | -0.2236 | 0.0137 | 0.2373 | 1,353.3312 | 0.170289 | -403.206509 | -403.196983 | -403.196039 | -403.241314 | 34.463 | CC(C)C1=CN=C(C)O1 | Cc1ncc(C(C)C)o1 | false | CC1CCC(C(C)C)C1 | c1cocn1 | 125.171 | 35.329 | 2.10642 | 2 | 0 |
115,849 | 3.27483 | 1.13315 | 1.09025 | 0.7499 | 82.04 | -0.2201 | 0.0856 | 0.3057 | 1,264.479 | 0.194514 | -404.326808 | -404.317705 | -404.316761 | -404.360555 | 34.441 | CCC1OCC2C1N2C | CCC1OCC2C1N2C | true | CCC1CCC2C(C)C12 | C1OCC2NC12 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
57,538 | 3.38778 | 0.71442 | 0.7003 | 1.6837 | 89.61 | -0.2618 | 0.0751 | 0.337 | 1,787.7979 | 0.226351 | -389.481758 | -389.470838 | -389.469894 | -389.518211 | 40.62 | CC(C)(C)CCC1CO1 | CC(C)(C)CCC1CO1 | true | CC(C)(C)CCC1CC1 | C1CO1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
105,600 | 2.14513 | 1.52505 | 1.25809 | 3.7353 | 70.26 | -0.2306 | -0.0386 | 0.192 | 1,081.1521 | 0.134867 | -455.153667 | -455.144355 | -455.143411 | -455.188151 | 32.774 | CNC1(CNC1=O)C=O | CNC1(C=O)CNC1=O | false | CCC1(CC)CCC1C | O=C1CCN1 | 128.131 | 30.8644 | -1.7267 | 3 | 2 |
106,344 | 4.68908 | 0.99122 | 0.94717 | 3.5923 | 71.01 | -0.2706 | -0.011 | 0.2596 | 1,231.7581 | 0.123374 | -437.822094 | -437.813902 | -437.812957 | -437.855065 | 30.687 | OCC12CC(C1)(O2)C#N | N#CC12CC(CO)(C1)O2 | false | CCC12CC(CC)(C1)C2 | C1C2CC1O2 | 125.127 | 28.4798 | -0.19612 | 3 | 1 |
42,631 | 2.73876 | 1.7434 | 1.29454 | 5.8608 | 70.8 | -0.2626 | -0.0216 | 0.241 | 950.7122 | 0.101636 | -399.52915 | -399.522243 | -399.521299 | -399.560563 | 26.614 | O=C1C2C3CC1(C#N)C23 | N#CC12CC3C(C1=O)C32 | false | CCC12CC3C(C1C)C32 | O=C1C2CC3C1C23 | 119.123 | 28.14 | 0.34498 | 2 | 0 |
13,698 | 4.4078 | 0.92488 | 0.8119 | 2.8857 | 75.07 | -0.2435 | 0.0231 | 0.2666 | 1,401.4677 | 0.140911 | -363.799885 | -363.790738 | -363.789793 | -363.835206 | 31.733 | CC1NC1C#CCO | CC1NC1C#CCO | true | CCCCC1CC1C | C1CN1 | 111.144 | 31.2475 | -0.6576 | 2 | 2 |
80,439 | 2.26534 | 1.68147 | 1.22818 | 2.0713 | 79.5 | -0.2363 | -0.024 | 0.2122 | 1,094.5732 | 0.168948 | -403.108094 | -403.098979 | -403.098035 | -403.141658 | 34.302 | CN1C2CC(C)(C=O)C12 | CN1C2CC(C)(C=O)C21 | false | CCC1(C)CC2C(C)C21 | C1CC2NC12 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
84,086 | 2.34614 | 1.44814 | 1.10614 | 2.7716 | 80.23 | -0.249 | 0.0052 | 0.2542 | 1,190.7191 | 0.181998 | -424.245725 | -424.236203 | -424.235258 | -424.279556 | 36.477 | CC1C(O)C(O)C=C1C | CC1=CC(O)C(O)C1C | false | CC1CC(C)C(C)C1C | C1=CCCC1 | 128.171 | 34.9346 | 0.3042 | 2 | 2 |
54,603 | 2.73582 | 1.57983 | 1.21839 | 5.4978 | 67.92 | -0.2324 | 0.0079 | 0.2403 | 1,030.2248 | 0.137753 | -455.11645 | -455.108727 | -455.107783 | -455.148892 | 29.64 | [O-]C(=O)C12C[NH2+]C1CN2 | O=C([O-])C12C[NH2+]C1CN2 | false | CC(C)C12CCC1CC2 | C1[NH2+]C2CNC12 | 128.131 | 26.3211 | -3.9761 | 3 | 2 |
62,076 | 5.18827 | 0.63549 | 0.59177 | 2.7333 | 78.07 | -0.2367 | -0.0377 | 0.199 | 1,847.5705 | 0.168759 | -440.257017 | -440.247279 | -440.246335 | -440.292866 | 34.765 | OC(CCN1CC1)C=O | O=CC(O)CCN1CC1 | false | CCC(C)CCC1CC1 | C1CN1 | 129.159 | 33.1278 | -0.7481 | 3 | 1 |
21,949 | 6.88827 | 1.03643 | 0.96049 | 2.5095 | 59.44 | -0.2656 | -0.0415 | 0.2241 | 1,146.8196 | 0.106851 | -415.829764 | -415.822269 | -415.821325 | -415.862616 | 26.156 | OCCC1=CON=N1 | OCCc1conn1 | false | CCCC1CCCC1 | c1conn1 | 114.104 | 25.0878 | -0.3956 | 4 | 1 |
58,539 | 2.11514 | 1.42273 | 1.38501 | 1.3344 | 75.18 | -0.2649 | 0.017 | 0.2819 | 1,116.9246 | 0.169197 | -440.286 | -440.276244 | -440.2753 | -440.320311 | 36.248 | CC(C)C1(O)COC1=N | CC(C)C1(O)COC1=N | true | CC(C)C1(C)CCC1C | N=C1CCO1 | 129.159 | 33.4665 | 0.38097 | 3 | 2 |
94,274 | 3.04383 | 1.49778 | 1.19001 | 1.9759 | 74.8 | -0.2414 | 0.0744 | 0.3158 | 1,073.6832 | 0.158535 | -422.931924 | -422.923999 | -422.923055 | -422.964552 | 30.663 | CC1OCC11C2CC1O2 | CC1OCC12C1CC2O1 | false | CC1CCC12C1CC2C1 | C1C2OC1C21COC1 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
78,060 | 3.21793 | 1.4003 | 1.15163 | 1.4216 | 64.21 | -0.2641 | -0.0335 | 0.2306 | 1,019.795 | 0.099258 | -473.766236 | -473.758551 | -473.757606 | -473.798509 | 28.554 | OC1C2N(C=O)C1C2=O | O=CN1C2C(=O)C1C2O | false | CCC1C2C(C)C1C2C | O=C1C2CC1N2 | 127.099 | 26.4928 | -1.8608 | 3 | 1 |
119,894 | 3.84853 | 0.79216 | 0.70782 | 1.4579 | 88.69 | -0.2275 | 0.0308 | 0.2582 | 1,663.4785 | 0.207086 | -388.311401 | -388.30186 | -388.300915 | -388.346327 | 35.797 | OCCC1=CCCCC1 | OCCC1=CCCCC1 | true | CCCC1CCCCC1 | C1=CCCCC1 | 126.199 | 38.2538 | 1.8692 | 1 | 1 |
38,049 | 3.33764 | 1.78516 | 1.70601 | 1.9643 | 76.28 | -0.2301 | 0.0011 | 0.2312 | 867.6506 | 0.137588 | -384.606052 | -384.59986 | -384.598916 | -384.636085 | 26.966 | C1C=CC2C3OC12C=C3 | C1=CC2C3C=CC2(C1)O3 | false | C1CC2C3CCC2(C1)C3 | C1=CC2C3C=CC2(C1)O3 | 120.151 | 33.991 | 1.2699 | 1 | 0 |
673 | 5.54659 | 4.21741 | 3.10185 | 0.1741 | 59.15 | -0.2611 | 0.0913 | 0.3524 | 507.8818 | 0.146218 | -234.503085 | -234.497918 | -234.496974 | -234.531247 | 20.793 | C1C2CCCC12 | C1CC2CC2C1 | false | C1CC2CC2C1 | C1CC2CC2C1 | 82.146 | 25.448 | 1.8064 | 0 | 0 |
81,508 | 3.76041 | 1.26817 | 1.06463 | 1.5075 | 75.85 | -0.2461 | 0.0296 | 0.2757 | 1,141.1639 | 0.132703 | -421.714549 | -421.705857 | -421.704913 | -421.74729 | 33.533 | CC1C2OC1C2(O)C#C | C#CC1(O)C2OC1C2C | false | CCC1(C)C2CC1C2C | C1C2CC1O2 | 124.139 | 31.6078 | -0.2322 | 2 | 1 |
32,712 | 6.23595 | 0.83681 | 0.74121 | 3.174 | 82.23 | -0.1961 | -0.0111 | 0.185 | 1,483.3426 | 0.125394 | -434.107541 | -434.098824 | -434.09788 | -434.142714 | 29.902 | CNC=NC1=NC=CO1 | CNC=Nc1ncco1 | false | CCCCC1CCCC1 | c1cocn1 | 125.131 | 33.7147 | 0.5538 | 3 | 1 |
41,545 | 4.21443 | 1.55837 | 1.46066 | 2.1509 | 69.77 | -0.2309 | 0.0706 | 0.3015 | 910.9685 | 0.138367 | -421.738061 | -421.732029 | -421.731085 | -421.768392 | 25.189 | C1OC2C1C1C3OC1C23 | C1OC2C1C1C3OC1C23 | true | C1CC2C1C1C3CC1C23 | C1OC2C1C1C3OC1C23 | 124.139 | 28.871 | 0.0284 | 2 | 0 |
60,364 | 2.8097 | 0.83007 | 0.66968 | 1.7892 | 81.68 | -0.2658 | 0.0361 | 0.302 | 1,696.9927 | 0.17813 | -424.18402 | -424.172914 | -424.17197 | -424.220817 | 39.855 | CC(O)COC(C)C#C | C#CC(C)OCC(C)O | false | CCC(C)CCC(C)C | 128.171 | 35.9278 | 0.4055 | 2 | 1 | |
36,767 | 5.69119 | 0.58398 | 0.55296 | 2.2525 | 85.71 | -0.2449 | 0.0574 | 0.3022 | 1,996.6251 | 0.180932 | -387.042 | -387.032062 | -387.031117 | -387.078297 | 35.504 | C#CCCCC1CCO1 | C#CCCCC1CCO1 | true | CCCCCC1CCC1 | C1COC1 | 124.183 | 37.041 | 1.5788 | 1 | 0 |
83,673 | 2.20501 | 1.73737 | 1.13996 | 5.6188 | 73.47 | -0.2398 | 0.0106 | 0.2505 | 1,085.8086 | 0.135908 | -417.959237 | -417.951085 | -417.950141 | -417.992267 | 29.911 | CN1C2COC2C1C#N | CN1C(C#N)C2OCC21 | false | CCC1C(C)C2CCC12 | C1OC2CNC12 | 124.143 | 30.692 | -0.40862 | 3 | 0 |
31,338 | 3.75335 | 1.21161 | 0.9356 | 1.4502 | 86.13 | -0.1636 | 0.0523 | 0.2159 | 1,267.8845 | 0.161348 | -382.057252 | -382.048826 | -382.047881 | -382.090841 | 31.524 | CNC1=C2CCN2C=C1 | CNc1ccn2c1CC2 | false | CCC1CCC2CCC12 | c1cc2n(c1)CC2 | 122.171 | 37.6827 | 1.0859 | 2 | 1 |
66,808 | 3.56728 | 1.76124 | 1.75471 | 0.152 | 80.38 | -0.2358 | 0.0853 | 0.3211 | 889.9624 | 0.161679 | -348.701738 | -348.695417 | -348.694473 | -348.731943 | 27.617 | CC12C3C4C5C4C1C5C23 | CC12C3C4C5C4C1C2C53 | false | CC12C3C4C5C4C1C2C53 | C12C3C1C1C4C1C3C24 | 118.179 | 32.537 | 1.3741 | 0 | 0 |
20,121 | 3.21521 | 1.51194 | 1.12359 | 1.6958 | 74.83 | -0.2581 | 0.0912 | 0.3493 | 1,105.4663 | 0.176169 | -348.970577 | -348.96199 | -348.961046 | -349.003958 | 31.799 | CC(C1CC1)C1CO1 | CC(C1CC1)C1CO1 | true | CC(C1CC1)C1CC1 | C1CC1CC1CO1 | 112.172 | 31.628 | 1.4313 | 1 | 0 |
35,259 | 3.13238 | 1.13115 | 0.92771 | 3.1903 | 73.56 | -0.2547 | 0.0037 | 0.2584 | 1,244.0443 | 0.136032 | -417.956001 | -417.947624 | -417.94668 | -417.990297 | 29.822 | N#CC1CN1C1COC1 | N#CC1CN1C1COC1 | true | CCC1CC1C1CCC1 | C1OCC1N1CC1 | 124.143 | 30.714 | -0.40702 | 3 | 0 |
91,085 | 3.49694 | 1.43101 | 1.24486 | 1.3713 | 73.37 | -0.2425 | -0.0094 | 0.2331 | 1,017.6396 | 0.137171 | -421.778354 | -421.771333 | -421.770389 | -421.809678 | 28.458 | OC1CC2C3OC3C=C12 | OC1CC2C1=CC1OC12 | false | CC1CC2C1CC1CC12 | C1=C2CCC2C2OC12 | 124.139 | 30.8578 | 0.0746 | 2 | 1 |
5,869 | 3.62636 | 1.26379 | 1.19544 | 3.8238 | 71.82 | -0.2799 | 0.0172 | 0.2971 | 1,103.1067 | 0.16238 | -365.075124 | -365.065565 | -365.064621 | -365.10925 | 34.714 | CC(C)(C)OCC#N | CC(C)(C)OCC#N | true | CCCCC(C)(C)C | 113.16 | 31.318 | 1.32508 | 2 | 0 | |
49,084 | 3.04334 | 1.78728 | 1.31261 | 2.8497 | 72.34 | -0.2493 | -0.0365 | 0.2128 | 958.303 | 0.136648 | -421.786167 | -421.779095 | -421.778151 | -421.818203 | 27.548 | O=CC12OCC3C1CC23 | O=CC12OCC3C1CC32 | false | CCC12CCC3C1CC32 | C1OC2C3CC2C13 | 124.139 | 29.834 | 0.2202 | 2 | 0 |
109,079 | 3.60872 | 1.23103 | 1.17165 | 1.7217 | 68.68 | -0.2368 | 0.0094 | 0.2462 | 1,096.8341 | 0.136911 | -458.940563 | -458.932979 | -458.932035 | -458.972946 | 28.932 | OCC1=CC2COC1O2 | OCC1=CC2COC1O2 | true | CCC1CC2CCC1C2 | C1=CC2OCC1O2 | 128.127 | 29.7818 | -0.3398 | 3 | 1 |
4,430 | 3.38926 | 1.93384 | 1.25046 | 4.3565 | 65.87 | -0.2097 | 0.027 | 0.2367 | 945.7439 | 0.118015 | -399.837637 | -399.829883 | -399.828939 | -399.869566 | 28.208 | CC1=C(C)OC(=N)O1 | Cc1oc(=N)oc1C | false | CC1CC(C)C(C)C1 | N=c1occo1 | 113.116 | 26.3027 | 0.96891 | 3 | 1 |
66,553 | 3.01976 | 2.01594 | 1.68972 | 1.5256 | 78.44 | -0.2274 | 0.0024 | 0.2299 | 876.258 | 0.149703 | -364.755812 | -364.749242 | -364.748298 | -364.786275 | 27.763 | CC12C3C4C(C=CC14)N23 | CC12C3C=CC4C3C1N42 | false | CC12C3CCC4C3C1C42 | C1=CC2C3C1C1C3N21 | 119.167 | 33.94 | 0.6273 | 1 | 0 |
53,846 | 3.42975 | 0.89235 | 0.81248 | 1.7934 | 76.32 | -0.2437 | -0.0517 | 0.1919 | 1,445.5152 | 0.133095 | -417.995288 | -417.985168 | -417.984224 | -418.031825 | 35.382 | CC(=O)C(=N)NCC#C | C#CCNC(=N)C(C)=O | false | CCCCC(C)C(C)C | 124.143 | 35.2434 | -0.22453 | 2 | 2 | |
82,229 | 2.38046 | 2.05587 | 1.49465 | 2.0161 | 77.53 | -0.2224 | 0.0679 | 0.2903 | 954.2325 | 0.173999 | -403.104796 | -403.097646 | -403.096702 | -403.135852 | 30.175 | OC1C2CN2C2CC1C2 | OC1C2CC(C2)N2CC12 | false | CC1C2CC(C2)C2CC12 | C1C2CC1N1CC1C2 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
4,629 | 6.85818 | 1.4173 | 1.17457 | 4.077 | 58.06 | -0.2543 | -0.0636 | 0.1906 | 902.3962 | 0.061136 | -413.478297 | -413.472095 | -413.47115 | -413.508898 | 22.33 | N=C1OC=C(O1)C#N | N#Cc1coc(=N)o1 | false | CCC1CCC(C)C1 | N=c1occo1 | 110.072 | 21.5437 | 0.22375 | 4 | 1 |
66,794 | 2.9225 | 2.26714 | 1.82784 | 1.3789 | 72.54 | -0.2412 | 0.0732 | 0.3144 | 807.8311 | 0.137877 | -384.624046 | -384.618045 | -384.617101 | -384.653881 | 26.581 | OC12C3C4C5C(C15)C2C34 | OC12C3C4C5C(C51)C2C43 | false | CC12C3C4C5C(C51)C2C43 | C12C3C1C1C4C1C3C24 | 120.151 | 29.3798 | 0.0989 | 1 | 1 |
38,170 | 2.52666 | 1.8916 | 1.29643 | 1.8892 | 83.69 | -0.2232 | 0.0118 | 0.235 | 1,026.9634 | 0.174186 | -365.991166 | -365.983829 | -365.982885 | -366.022975 | 29.973 | C1CC23NC2C=CCC13 | C1=CC2NC23CCC3C1 | false | C1CC2CCC23CC3C1 | C1=CC2NC23CCC3C1 | 121.183 | 36.1357 | 1.0669 | 1 | 1 |
64,273 | 2.71338 | 1.37556 | 1.23215 | 1.7362 | 84.02 | -0.2568 | 0.0752 | 0.332 | 1,160.3092 | 0.206653 | -388.301342 | -388.292619 | -388.291675 | -388.333986 | 35.31 | CC1(C)CCC2OC2C1 | CC1(C)CCC2OC2C1 | true | CC1(C)CCC2CC2C1 | C1CCC2OC2C1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
14,202 | 3.63602 | 2.28894 | 2.1114 | 2.038 | 66.76 | -0.224 | 0.0711 | 0.2951 | 733.4896 | 0.14448 | -363.806075 | -363.799929 | -363.798984 | -363.835859 | 25.701 | OC12CN3C(CC13)C2 | OC12CC3CC1N3C2 | false | CC12CC3CC1C3C2 | C1C2CN3C1CC23 | 111.144 | 28.4658 | -0.4223 | 2 | 1 |
72,385 | 2.85361 | 2.1623 | 1.43217 | 1.5399 | 67.4 | -0.239 | 0.0024 | 0.2414 | 885.1286 | 0.125347 | -437.832436 | -437.825791 | -437.824847 | -437.863083 | 27.071 | CC12OC=NC3C1OC23 | CC12OC=NC3C1OC32 | false | CC12CCCC3C1CC32 | C1=NC2C3OC2C3O1 | 125.127 | 30.431 | -0.0468 | 3 | 0 |
62,445 | 3.39091 | 1.15225 | 1.12995 | 1.1333 | 89.06 | -0.2332 | 0.0595 | 0.2927 | 1,210.3067 | 0.18273 | -349.927284 | -349.918273 | -349.917329 | -349.960622 | 34.896 | CC1(C#C)C2CCCC12 | C#CC1(C)C2CCCC21 | false | CCC1(C)C2CCCC21 | C1CC2CC2C1 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
104,290 | 2.13694 | 1.4075 | 1.124 | 1.5107 | 72.06 | -0.2437 | -0.0232 | 0.2205 | 1,167.1815 | 0.157125 | -460.154037 | -460.144535 | -460.14359 | -460.188606 | 34.896 | OCC1(O)CCC1C=O | O=CC1CCC1(O)CO | false | CCC1CCC1(C)CC | C1CCC1 | 130.143 | 30.8236 | -0.6813 | 3 | 2 |
83,361 | 2.17031 | 2.0427 | 1.60665 | 1.3539 | 69.51 | -0.2482 | 0.0766 | 0.3248 | 944.9432 | 0.16042 | -460.174423 | -460.166665 | -460.165721 | -460.206082 | 31.249 | CC12OCC(CO1)C2O | CC12OCC(CO1)C2O | true | CC1C2CCC1(C)CC2 | C1OC2CC1CO2 | 130.143 | 29.8058 | -0.2599 | 3 | 1 |
126,493 | 2.67011 | 1.49586 | 0.97008 | 1.0455 | 71.17 | -0.2596 | -0.0923 | 0.1672 | 1,156.5572 | 0.111087 | -453.896599 | -453.888505 | -453.88756 | -453.929959 | 29.327 | CCC1=NON=CC1=O | CCc1noncc1=O | false | CCC1CCCCC1C | O=c1cnonc1 | 126.115 | 29.946 | -0.0078 | 4 | 0 |
110,666 | 2.99496 | 1.44115 | 1.29019 | 1.4967 | 80.48 | -0.2237 | 0.0836 | 0.3073 | 1,094.1443 | 0.184465 | -387.062621 | -387.054892 | -387.053948 | -387.094714 | 31.133 | CCC1C2C3OCC1C23 | CCC1C2COC3C1C23 | false | CCC1C2CCC3C1C23 | C1OC2C3CC1C32 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
27,406 | 2.6125 | 1.62285 | 1.08688 | 2.5934 | 83.79 | -0.2373 | -0.0891 | 0.1482 | 1,099.5188 | 0.125159 | -396.940602 | -396.932742 | -396.931797 | -396.973093 | 29.505 | CC1=CC(=N)N=CC=N1 | Cc1cc(=N)nccn1 | false | CC1CCCCC(C)C1 | N=c1ccnccn1 | 121.143 | 32.6237 | 0.26449 | 3 | 1 |
128,312 | 5.02425 | 1.0711 | 0.88857 | 3.7801 | 73.76 | -0.2112 | -0.0729 | 0.1383 | 1,243.9706 | 0.114402 | -450.155343 | -450.147257 | -450.146313 | -450.188232 | 29.432 | CNC1=NNC(=O)C=N1 | CNc1ncc(=O)[nH]n1 | false | CCC1CCC(C)CC1 | O=c1cncn[nH]1 | 126.119 | 32.1994 | -0.7934 | 4 | 2 |
131,181 | 3.51485 | 1.14953 | 0.87315 | 2.7794 | 64.03 | -0.2285 | -0.0083 | 0.2202 | 1,217.5194 | 0.089693 | -486.04293 | -486.03496 | -486.034015 | -486.076479 | 28.091 | OC1=C(OC=N)N=NN1 | N=COc1nn[nH]c1O | false | CCCC1CCCC1C | c1c[nH]nn1 | 128.091 | 27.4592 | -0.50383 | 5 | 3 |
41,566 | 2.93762 | 1.74536 | 1.60939 | 1.7325 | 78.12 | -0.2296 | 0.0255 | 0.255 | 929.4609 | 0.162326 | -385.860929 | -385.854253 | -385.853309 | -385.891891 | 27.591 | C1OC2C1C1CC=CC21 | C1=CC2C(C1)C1COC21 | false | C1CC2C(C1)C1CCC21 | C1=CC2C(C1)C1COC21 | 122.167 | 33.967 | 1.2073 | 1 | 0 |
14,637 | 5.8681 | 0.69258 | 0.62424 | 1.1775 | 87.09 | -0.2419 | -0.0136 | 0.2284 | 1,714.7069 | 0.103797 | -308.188935 | -308.179627 | -308.178683 | -308.224701 | 31.448 | CC#CCC#CC#C | C#CC#CCC#CC | false | CCCCCCCC | 102.136 | 34.676 | 1.0364 | 0 | 0 | |
124,316 | 4.75227 | 0.98001 | 0.88499 | 7.7205 | 70.27 | -0.248 | -0.0416 | 0.2064 | 1,297.7754 | 0.12401 | -434.093416 | -434.084894 | -434.08395 | -434.128371 | 29.538 | CC(=O)CN1C=NN=C1 | CC(=O)Cn1cnnc1 | false | CC(C)CC1CCCC1 | c1nnc[nH]1 | 125.131 | 30.703 | -0.1329 | 4 | 0 |
28,710 | 6.65822 | 0.84924 | 0.75673 | 2.6677 | 76.57 | -0.2093 | 0.0071 | 0.2164 | 1,459.9641 | 0.12503 | -434.109852 | -434.101218 | -434.100274 | -434.144073 | 30.509 | CC1=CN=C(N1)OC=N | Cc1cnc(OC=N)[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 125.131 | 32.7364 | 0.70399 | 3 | 2 |
91,938 | 2.09998 | 1.70384 | 1.28834 | 0.5457 | 80.71 | -0.2371 | 0.0715 | 0.3086 | 1,113.3502 | 0.194266 | -404.336952 | -404.327844 | -404.3269 | -404.370184 | 36.267 | CC1CC2NC2C1(C)O | CC1CC2NC2C1(C)O | true | CC1CC2CC2C1(C)C | C1CC2NC2C1 | 127.187 | 35.1165 | 0.1176 | 2 | 2 |
125,719 | 3.23726 | 1.49781 | 1.03052 | 2.9743 | 65.21 | -0.2844 | -0.0942 | 0.1902 | 1,069.392 | 0.087475 | -489.885193 | -489.877291 | -489.876347 | -489.918645 | 28.132 | CC1=NOC(=N)OC1=O | Cc1noc(=N)oc1=O | false | CC1CCC(C)C(C)C1 | N=c1oncc(=O)o1 | 128.087 | 25.6307 | -0.58431 | 5 | 1 |
100,434 | 3.99215 | 0.66128 | 0.57543 | 1.2 | 85.15 | -0.249 | 0.0249 | 0.2739 | 1,893.6258 | 0.166984 | -403.12325 | -403.112206 | -403.111262 | -403.161485 | 38.005 | COC(C)=NCCC#C | C#CCCN=C(C)OC | false | CCCCCC(C)CC | 125.171 | 38.435 | 1.0745 | 2 | 0 | |
49,896 | 2.36294 | 1.7128 | 1.33276 | 5.2868 | 67.27 | -0.2578 | -0.0494 | 0.2083 | 982.2513 | 0.11191 | -457.806225 | -457.79845 | -457.797506 | -457.839062 | 28.414 | O=CC1OC(=O)CC=C1 | O=CC1C=CCC(=O)O1 | false | CCC1CCCC(C)C1 | O=C1CC=CCO1 | 126.111 | 29.701 | 0.057 | 3 | 0 |
86,969 | 2.43618 | 1.43502 | 1.18441 | 1.0638 | 82.37 | -0.2454 | 0.0192 | 0.2645 | 1,145.2194 | 0.158513 | -385.863541 | -385.854824 | -385.85388 | -385.896717 | 33.585 | CC1OC(CC=C1)C#C | C#CC1CC=CC(C)O1 | false | CCC1CCCC(C)C1 | C1=CCOCC1 | 122.167 | 36.925 | 1.3532 | 1 | 0 |
87,727 | 2.88322 | 1.20298 | 1.01254 | 1.8596 | 85.87 | -0.2294 | 0.0137 | 0.2431 | 1,264.7061 | 0.18251 | -387.090941 | -387.081946 | -387.081002 | -387.125029 | 34.795 | CC1CC11CC(O)C=C1 | CC1CC12C=CC(O)C2 | false | CC1CCC2(C1)CC2C | C1=CC2(CC1)CC2 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
125,010 | 2.40931 | 1.841 | 1.05043 | 4.4706 | 76.87 | -0.2278 | -0.065 | 0.1628 | 1,073.3041 | 0.11101 | -450.105806 | -450.096967 | -450.096023 | -450.139248 | 32.01 | CC1=C(N)C(=N)ON=N1 | Cc1nnoc(=N)c1N | false | CC1CCCC(C)C1C | N=c1ccnno1 | 126.119 | 29.3021 | -0.56031 | 5 | 2 |
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