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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
25,237 | 3.35367 | 1.6731 | 1.12452 | 7.5848 | 68.93 | -0.2375 | -0.002 | 0.2355 | 989.2376 | 0.104994 | -432.932708 | -432.925885 | -432.92494 | -432.964118 | 25.828 | O=C1NCC2=C1N=CN2 | O=C1NCc2[nH]cnc21 | false | CC1CCC2CCCC12 | O=C1NCc2[nH]cnc21 | 123.115 | 29.7579 | -0.3469 | 2 | 2 |
52,484 | 5.38512 | 0.55798 | 0.52646 | 1.1807 | 100.53 | -0.2198 | -0.0062 | 0.2135 | 2,092.8544 | 0.133236 | -384.632088 | -384.62186 | -384.620916 | -384.670391 | 34.94 | CC#CC#CC1CC1O | CC#CC#CC1CC1O | true | CCCCCC1CC1C | C1CC1 | 120.151 | 35.3398 | 0.3939 | 1 | 1 |
130,570 | 3.81334 | 1.2409 | 0.93624 | 4.2921 | 64.22 | -0.3065 | -0.1066 | 0.1998 | 1,107.9338 | 0.067944 | -447.743852 | -447.736749 | -447.735804 | -447.776284 | 24.516 | O=C(C#N)C1=NNN=C1 | N#CC(=O)c1cn[nH]n1 | false | CCC(C)C1CCCC1 | c1cn[nH]n1 | 122.087 | 26.3262 | -0.48902 | 4 | 1 |
45,617 | 3.90508 | 0.98858 | 0.85005 | 2.97 | 83.81 | -0.2308 | -0.0146 | 0.2162 | 1,371.641 | 0.159246 | -385.914438 | -385.906122 | -385.905177 | -385.948175 | 31.6 | O=C1CC=C(C1)C1CC1 | O=C1CC=C(C2CC2)C1 | false | CC1CCC(C2CC2)C1 | O=C1CC=C(C2CC2)C1 | 122.167 | 35.048 | 1.6857 | 1 | 0 |
40,016 | 3.54712 | 1.44051 | 1.19515 | 1.0356 | 82.8 | -0.2221 | 0.0149 | 0.237 | 1,079.9675 | 0.160214 | -385.86234 | -385.854906 | -385.853962 | -385.894059 | 30.508 | C1CC11OC2CC2C=C1 | C1=CC2(CC2)OC2CC12 | false | C1CC2(CC2)CC2CC12 | C1=CC2(CC2)OC2CC12 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
25,362 | 3.64204 | 1.06547 | 0.82432 | 8.0482 | 73.68 | -0.2564 | -0.0777 | 0.1787 | 1,272.6399 | 0.089479 | -452.79705 | -452.789476 | -452.788531 | -452.829734 | 26.767 | O=CC1=NC(C=O)=CN1 | O=Cc1c[nH]c(C=O)n1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 124.099 | 29.3627 | 0.0347 | 3 | 1 |
23,854 | 3.40028 | 2.48156 | 1.43458 | 2.6336 | 53.25 | -0.2781 | -0.0716 | 0.2064 | 748.3416 | 0.060814 | -454.712138 | -454.706232 | -454.705288 | -454.742534 | 21.463 | FC1=NOC=NC1=N | N=c1nconc1F | false | CC1CCCCC1C | N=c1cnocn1 | 115.067 | 20.1107 | -0.31183 | 4 | 1 |
63,082 | 2.38619 | 1.78454 | 1.38247 | 2.065 | 71.53 | -0.2334 | 0.0133 | 0.2468 | 1,000.57 | 0.146226 | -439.081072 | -439.072377 | -439.071433 | -439.113745 | 33.217 | CC1(O)C2OC=NC12C | CC1(O)C2OC=NC21C | false | CC1(C)C2CCCC21C | C1=NC2CC2O1 | 127.143 | 32.3938 | -0.0632 | 3 | 1 |
56,053 | 5.2188 | 0.67482 | 0.62293 | 2.8081 | 80.43 | -0.2307 | 0.0047 | 0.2354 | 1,772.1667 | 0.147735 | -435.295244 | -435.28589 | -435.284945 | -435.330346 | 34.113 | NC(=O)NC=NC1CC1 | NC(=O)NC=NC1CC1 | true | CC(C)CCCC1CC1 | C1CC1 | 127.147 | 34.2331 | -0.1546 | 2 | 2 |
80,553 | 2.76504 | 1.26274 | 1.14521 | 0.261 | 91.23 | -0.2259 | 0.022 | 0.2479 | 1,237.8041 | 0.207413 | -351.164927 | -351.156152 | -351.155208 | -351.197969 | 35.034 | CC1C2CC(C)C=CC12 | CC1C=CC2C(C)C2C1 | false | CC1CCC2C(C)C2C1 | C1=CC2CC2CC1 | 122.211 | 39.065 | 2.4645 | 0 | 0 |
125,364 | 3.25227 | 1.66817 | 1.11019 | 4.7073 | 74.48 | -0.2149 | -0.0101 | 0.2048 | 1,030.3178 | 0.1149 | -416.815007 | -416.807736 | -416.806792 | -416.846693 | 27.603 | CC1=CNC2=C1ON=C2 | Cc1c[nH]c2cnoc12 | false | CC1CCC2CCCC12 | c1cc2oncc2[nH]1 | 122.127 | 33.0967 | 1.46432 | 2 | 1 |
26,944 | 2.96358 | 1.30328 | 0.9808 | 3.4927 | 84.15 | -0.1982 | 0.0364 | 0.2345 | 1,237.704 | 0.160994 | -382.108106 | -382.099564 | -382.09862 | -382.141841 | 31.923 | CC1=C(N=CN1)C1CC1 | Cc1[nH]cnc1C1CC1 | false | CC1CCCC1C1CC1 | c1nc(C2CC2)c[nH]1 | 122.171 | 35.2997 | 1.59552 | 1 | 1 |
18,383 | 3.40268 | 2.27568 | 1.52092 | 2.1194 | 68.72 | -0.2361 | 0.0242 | 0.2603 | 837.03 | 0.144464 | -363.850009 | -363.843291 | -363.842347 | -363.880783 | 26.298 | C1C2CCN=COC12 | C1=NCCC2CC2O1 | false | C1CCC2CC2CC1 | C1=NCCC2CC2O1 | 111.144 | 30.956 | 0.8235 | 2 | 0 |
50,333 | 3.7662 | 1.34885 | 1.22993 | 4.3059 | 76.6 | -0.2257 | 0.0328 | 0.2585 | 1,047.5779 | 0.150422 | -401.948908 | -401.941912 | -401.940968 | -401.980726 | 27.761 | O=CN1CC2CC3C2C13 | O=CN1CC2CC3C2C31 | false | CCC1CC2CC3C1C23 | C1NC2C3CC1C32 | 123.155 | 31.645 | 0.0929 | 1 | 0 |
12,171 | 3.75602 | 1.56693 | 1.2186 | 3.0838 | 57.29 | -0.2692 | -0.0101 | 0.2591 | 930.6054 | 0.081525 | -418.450271 | -418.442609 | -418.441665 | -418.482628 | 26.897 | OC1C(OC1=O)C#C | C#CC1OC(=O)C1O | false | CCC1CC(C)C1C | O=C1CCO1 | 112.084 | 24.7198 | -1.0941 | 3 | 1 |
116,538 | 4.17194 | 0.7719 | 0.69957 | 0.9897 | 82.47 | -0.2192 | -0.0015 | 0.2177 | 1,678.0097 | 0.169748 | -436.523699 | -436.513074 | -436.512129 | -436.560606 | 37.519 | CCN=C(N)NC(C)=O | CCN=C(N)NC(C)=O | true | CCCC(C)CC(C)C | 129.163 | 35.9801 | -0.5429 | 2 | 2 | |
2,287 | 8.78858 | 1.18031 | 1.11373 | 0.1237 | 74.04 | -0.237 | 0.0569 | 0.2939 | 1,100.7718 | 0.148123 | -272.55325 | -272.545345 | -272.5444 | -272.586593 | 27.582 | CC#CC1CCC1 | CC#CC1CCC1 | true | CCCC1CCC1 | C1CCC1 | 94.157 | 30.791 | 1.8098 | 0 | 0 |
45,091 | 2.47194 | 2.08198 | 1.42861 | 4.9902 | 71.97 | -0.2389 | 0.0135 | 0.2524 | 926.3734 | 0.138888 | -417.993679 | -417.986799 | -417.985855 | -418.0248 | 27.702 | O=C1CC2NC2C2CN12 | O=C1CC2NC2C2CN12 | true | CC1CC2CC2C2CC12 | O=C1CC2NC2C2CN12 | 124.143 | 30.8297 | -1.0587 | 2 | 1 |
46,823 | 2.65533 | 1.62021 | 1.17221 | 2.2729 | 72.59 | -0.2395 | -0.0298 | 0.2097 | 1,031.2774 | 0.111148 | -420.591132 | -420.583276 | -420.582332 | -420.623536 | 29.869 | O=C1COC2CC12C#C | C#CC12CC1OCC2=O | false | CCC12CC1CCC2C | O=C1COC2CC12 | 122.123 | 30.63 | -0.0224 | 2 | 0 |
115,217 | 4.19107 | 0.96091 | 0.82321 | 6.1052 | 72.38 | -0.277 | 0.0423 | 0.3193 | 1,397.9715 | 0.159823 | -460.213872 | -460.204986 | -460.204042 | -460.24828 | 31.947 | CCC1COC(=O)OC1 | CCC1COC(=O)OC1 | true | CCC1CCC(C)CC1 | O=C1OCCCO1 | 130.143 | 31.081 | 1.1794 | 3 | 0 |
36,744 | 6.40478 | 0.6304 | 0.59199 | 2.9885 | 82.83 | -0.25 | 0.0227 | 0.2727 | 1,840.7333 | 0.146129 | -401.90915 | -401.899803 | -401.898858 | -401.94497 | 33.073 | C#CCCN=C1CCO1 | C#CCCN=C1CCO1 | true | CCCCCC1CCC1 | N=C1CCO1 | 123.155 | 36.321 | 0.8285 | 2 | 0 |
78,971 | 3.22988 | 1.82487 | 1.68848 | 1.7784 | 79.34 | -0.224 | 0.083 | 0.307 | 908.7902 | 0.175088 | -365.98494 | -365.978509 | -365.977565 | -366.015336 | 27.843 | CC1C2C3CC1C1C3N21 | CC1C2CC3C1N1C2C31 | false | CC1C2CC3C1C1C2C31 | C1C2CC3C1C1C2N31 | 121.183 | 33.964 | 0.7072 | 1 | 0 |
9,214 | 6.48859 | 0.98313 | 0.88474 | 6.8379 | 60.89 | -0.2631 | 0.001 | 0.2641 | 1,253.0873 | 0.117218 | -436.982346 | -436.973394 | -436.97245 | -437.017232 | 29.584 | CNC(=O)COC=O | CNC(=O)COC=O | true | CCCCC(C)CC | 117.104 | 26.0827 | -1.0946 | 3 | 1 | |
99,835 | 2.11948 | 1.38935 | 1.19013 | 4.1843 | 61.95 | -0.2699 | -0.0014 | 0.2685 | 1,100.9528 | 0.110922 | -491.116039 | -491.106504 | -491.105559 | -491.150721 | 34.238 | NC(=O)C(O)(CO)C#N | N#CC(O)(CO)C(N)=O | false | CCC(C)(CC)C(C)C | 130.103 | 26.843 | -2.28132 | 4 | 3 | |
100,527 | 2.89838 | 0.94723 | 0.82502 | 2.0894 | 80.7 | -0.2352 | 0.033 | 0.2682 | 1,498.1222 | 0.191565 | -441.50939 | -441.497851 | -441.496907 | -441.546694 | 39.809 | CC(CO)C(=O)N(C)C | CC(CO)C(=O)N(C)C | true | CCC(C)C(C)C(C)C | 131.175 | 34.9438 | -0.297 | 2 | 1 | |
57,786 | 3.57016 | 0.73715 | 0.64648 | 2.4735 | 83.16 | -0.244 | 0.0262 | 0.2702 | 1,747.0897 | 0.156306 | -422.977063 | -422.966666 | -422.965722 | -423.014195 | 37.029 | CC(O)C#CC1CC1O | CC(O)C#CC1CC1O | true | CC(C)CCC1CC1C | C1CC1 | 126.155 | 33.5706 | -0.2486 | 2 | 2 |
77,736 | 2.41795 | 2.11402 | 1.38908 | 2.4498 | 73.68 | -0.2494 | -0.0493 | 0.2001 | 948.0023 | 0.136382 | -417.915106 | -417.907724 | -417.90678 | -417.946564 | 29.292 | CC12C3CN=C(C1O)N23 | CC12C(O)C3=NCC1N32 | false | CC1C2CCC3C2C13C | C1N=C2CC3C1N23 | 124.143 | 32.3408 | -0.7841 | 3 | 1 |
131,677 | 2.69167 | 1.49429 | 0.96658 | 2.249 | 72.91 | -0.2339 | -0.0652 | 0.1687 | 1,134.7674 | 0.113824 | -450.098029 | -450.090046 | -450.089102 | -450.130833 | 29.341 | OCC1=CN=NNC1=N | N=c1[nH]nncc1CO | false | CCC1CCCCC1C | N=c1ccnn[nH]1 | 126.119 | 28.1602 | -1.22353 | 4 | 3 |
33,446 | 2.53547 | 1.624 | 1.15809 | 5.2682 | 76.69 | -0.2581 | -0.0122 | 0.2459 | 1,048.2437 | 0.111872 | -379.591591 | -379.583661 | -379.582717 | -379.623894 | 30.087 | C#CC1(C#N)C2CCN12 | C#CC1(C#N)C2CCN21 | false | CCC1(CC)C2CCC21 | C1CN2CC12 | 118.139 | 32.288 | -0.03012 | 2 | 0 |
88,061 | 2.40249 | 1.25983 | 0.99332 | 3.5078 | 77.23 | -0.2488 | -0.0289 | 0.2199 | 1,258.5723 | 0.156756 | -423.010312 | -423.001139 | -423.000195 | -423.045041 | 33.272 | CC1OC11CCC1C=O | CC1OC12CCC2C=O | false | CCC1CCC12CC2C | C1CC2(C1)CO2 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
40,527 | 4.06784 | 1.16108 | 1.12058 | 3.1185 | 78.19 | -0.2206 | 0.0019 | 0.2225 | 1,146.6594 | 0.149384 | -401.867078 | -401.859834 | -401.85889 | -401.899262 | 28.63 | C1NC1C1=CC2CC1O2 | C1=C(C2CN2)C2CC1O2 | false | C1CC1C1CC2CC1C2 | C1=C(C2CN2)C2CC1O2 | 123.155 | 33.1517 | 0.0557 | 2 | 1 |
64,653 | 3.46332 | 1.22478 | 1.09374 | 3.367 | 72.49 | -0.2466 | 0.027 | 0.2736 | 1,121.4095 | 0.135987 | -417.941351 | -417.933256 | -417.932312 | -417.974156 | 31.066 | NC1(CC#N)C2CC1O2 | N#CCC1(N)C2CC1O2 | false | CCCC1(C)C2CC1C2 | C1C2CC1O2 | 124.143 | 30.4264 | -0.23132 | 3 | 1 |
117,979 | 2.57961 | 0.84671 | 0.76231 | 1.2907 | 92.4 | -0.2597 | 0.069 | 0.3287 | 1,708.9121 | 0.248612 | -390.708754 | -390.696606 | -390.695662 | -390.745979 | 45.229 | CCCC(C)C(C)(C)O | CCCC(C)C(C)(C)O | true | CCCC(C)C(C)(C)C | 130.231 | 40.3698 | 2.1935 | 1 | 1 | |
57,998 | 3.94127 | 0.71869 | 0.64531 | 1.1929 | 77.8 | -0.2721 | -0.0422 | 0.2299 | 1,747.9347 | 0.167071 | -440.301894 | -440.291126 | -440.290182 | -440.339592 | 36.904 | CC(C)C(=N)OCC=O | CC(C)C(=N)OCC=O | true | CCCCC(C)C(C)C | 129.159 | 34.5807 | 0.83517 | 3 | 1 | |
17,699 | 5.05654 | 2.02963 | 1.9799 | 1.65 | 70.85 | -0.214 | 0.0833 | 0.2973 | 759.4809 | 0.143871 | -326.634109 | -326.62804 | -326.627096 | -326.663852 | 25.049 | CC12C3C1N1CC3C21 | CC12C3C4CN(C41)C32 | false | CC12C3C4CC3C1C42 | C1C2C3C4C2N1C34 | 107.156 | 29.369 | 0.3187 | 1 | 0 |
13,670 | 5.08036 | 0.94927 | 0.87412 | 3.2299 | 73.11 | -0.2382 | 0.0334 | 0.2715 | 1,309.2903 | 0.153335 | -343.968181 | -343.959511 | -343.958567 | -344.002075 | 30.888 | CN1CC1CCC#N | CN1CC1CCC#N | true | CCCCC1CC1C | C1CN1 | 110.16 | 31.265 | 0.60418 | 2 | 0 |
75,502 | 2.54196 | 1.42785 | 0.9996 | 0.0932 | 91.56 | -0.2217 | 0.0332 | 0.2549 | 1,271.0961 | 0.208009 | -351.162678 | -351.154176 | -351.153232 | -351.195324 | 34.406 | CC1=CCCC2CC2C1 | CC1=CCCC2CC2C1 | true | CC1CCCC2CC2C1 | C1=CCC2CC2CC1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
102,717 | 3.11694 | 0.92123 | 0.75572 | 4.6327 | 83.14 | -0.2469 | 0.0322 | 0.2791 | 1,553.2797 | 0.182486 | -383.265046 | -383.255093 | -383.254149 | -383.30064 | 35.74 | CCC(CC1CN1)C#N | CCC(C#N)CC1CN1 | false | CCC(CC)CC1CC1 | C1CN1 | 124.187 | 35.8017 | 0.89808 | 2 | 1 |
66,004 | 2.71291 | 1.30858 | 1.18434 | 1.988 | 76.04 | -0.2417 | -0.0284 | 0.2134 | 1,144.1549 | 0.157648 | -423.017016 | -423.008043 | -423.007098 | -423.05093 | 33.744 | OC1(CCC1=O)C1CC1 | O=C1CCC1(O)C1CC1 | false | CC1CCC1(C)C1CC1 | O=C1CCC1C1CC1 | 126.155 | 31.9148 | 0.4904 | 2 | 1 |
1,364 | 8.90113 | 1.44646 | 1.25373 | 2.9432 | 59.98 | -0.267 | -0.0641 | 0.2029 | 873.4893 | 0.074543 | -306.056425 | -306.04892 | -306.047976 | -306.08835 | 25.907 | O=C(CC#C)C#C | C#CCC(=O)C#C | false | CCCC(C)CC | 92.097 | 27.29 | 0.212 | 1 | 0 | |
49,841 | 2.34646 | 1.35349 | 0.9083 | 2.4335 | 66.41 | -0.2818 | -0.0745 | 0.2072 | 1,184.7089 | 0.08773 | -452.765267 | -452.757016 | -452.756072 | -452.799323 | 28.208 | O=CN1CC(=O)C1C#N | N#CC1C(=O)CN1C=O | false | CCC1CC(C)C1CC | O=C1CNC1 | 124.099 | 27.178 | -1.08032 | 3 | 0 |
103,989 | 2.70684 | 1.333 | 1.20005 | 4.0613 | 71.3 | -0.2415 | 0.0555 | 0.297 | 1,122.4485 | 0.156641 | -460.120064 | -460.110796 | -460.109852 | -460.153562 | 35.222 | CC12OC1CC2(O)CO | CC12OC1CC2(O)CO | true | CCC1(C)CC2CC21C | C1CC2OC12 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
54,629 | 3.8797 | 1.3042 | 1.19988 | 10.9186 | 73.03 | -0.199 | -0.0362 | 0.1628 | 1,038.9436 | 0.125868 | -437.820896 | -437.813722 | -437.812778 | -437.852958 | 27.703 | [O-]C(=O)C1=CC2CC1[NH2+]2 | O=C([O-])C1=CC2CC1[NH2+]2 | false | CC(C)C1CC2CC1C2 | C1=CC2CC1[NH2+]2 | 125.127 | 27.2084 | -2.6194 | 2 | 1 |
59,799 | 4.20374 | 0.76996 | 0.71451 | 0.774 | 82.84 | -0.2254 | -0.0085 | 0.2169 | 1,636.9157 | 0.169993 | -436.516262 | -436.505987 | -436.505043 | -436.551814 | 37.363 | CC(C)N=C(N)NC=O | CC(C)N=C(N)NC=O | true | CCCC(C)CC(C)C | 129.163 | 35.9581 | -0.5445 | 2 | 2 | |
59,231 | 2.40166 | 1.47369 | 1.07617 | 2.0168 | 81.62 | -0.2328 | 0.0613 | 0.2942 | 1,209.9817 | 0.193376 | -404.303364 | -404.293807 | -404.292863 | -404.337357 | 36.425 | CC(C)C1C(O)C2CN12 | CC(C)C1C(O)C2CN21 | false | CC(C)C1C(C)C2CC21 | C1CN2CC12 | 127.187 | 35.1268 | 0.0697 | 2 | 1 |
109,997 | 1.87881 | 1.49463 | 1.127 | 3.3448 | 78.66 | -0.2421 | -0.0334 | 0.2087 | 1,227.447 | 0.180125 | -424.221781 | -424.211838 | -424.210894 | -424.257137 | 35.666 | CCC1C(C)OC1C=O | CCC1C(C)OC1C=O | true | CCC1CC(C)C1CC | C1COC1 | 128.171 | 34.18 | 0.9988 | 2 | 0 |
44,814 | 2.81351 | 1.50726 | 1.17971 | 4.0343 | 72.08 | -0.2603 | 0.0015 | 0.2617 | 1,068.4619 | 0.135879 | -421.807781 | -421.800038 | -421.799094 | -421.840642 | 29.472 | O=C1OC2CC12C1CC1 | O=C1OC2CC12C1CC1 | true | CC1CC2CC12C1CC1 | O=C1OC2CC12C1CC1 | 124.139 | 29.654 | 0.7119 | 2 | 0 |
1,594 | 3.58259 | 2.33985 | 1.52089 | 2.3072 | 58.06 | -0.2691 | -0.0369 | 0.2322 | 788.893 | 0.110987 | -324.616647 | -324.608557 | -324.607613 | -324.64962 | 27.378 | CC(C#N)C(C)=O | CC(=O)C(C)C#N | false | CCC(C)C(C)C | 97.117 | 25.458 | 0.73508 | 2 | 0 | |
93,831 | 2.18908 | 1.41227 | 1.04783 | 1.0581 | 88.93 | -0.24 | 0.0802 | 0.3201 | 1,309.2679 | 0.22924 | -389.522906 | -389.51311 | -389.512166 | -389.556731 | 38.409 | CC1CCC(C)C(C)O1 | CC1CCC(C)C(C)O1 | true | CC1CCC(C)C(C)C1 | C1CCOCC1 | 128.215 | 38.407 | 2.2099 | 1 | 0 |
71,824 | 2.53343 | 2.01254 | 1.36438 | 1.0092 | 79.48 | -0.2089 | 0.0172 | 0.226 | 980.257 | 0.159421 | -385.86165 | -385.85384 | -385.852896 | -385.893199 | 31.984 | CC12C=CC3CC1(O)C23 | CC12C=CC3CC1(O)C32 | false | CC12CCC3CC1(C)C32 | C1=CC2C3CC1C23 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
131,402 | 3.58641 | 1.14584 | 0.87546 | 3.663 | 63.91 | -0.2333 | -0.0155 | 0.2178 | 1,216.9735 | 0.090022 | -486.051093 | -486.043052 | -486.042107 | -486.08455 | 28.196 | OC1=NNN=C1OC=N | N=COc1n[nH]nc1O | false | CCCC1CCCC1C | c1cn[nH]n1 | 128.091 | 27.4592 | -0.50383 | 5 | 3 |
83,725 | 2.4865 | 1.78701 | 1.30458 | 1.2137 | 70.55 | -0.2222 | -0.0357 | 0.1865 | 1,000.9119 | 0.148838 | -439.077253 | -439.069506 | -439.068562 | -439.109876 | 29.888 | OC1C2CCN2CC1=O | O=C1CN2CCC2C1O | false | CC1CC2CCC2C1C | O=C1CC2CCN2C1 | 127.143 | 30.9918 | -0.9957 | 3 | 1 |
12,099 | 3.26181 | 1.73281 | 1.52426 | 1.5753 | 71.35 | -0.2223 | 0.0893 | 0.3116 | 936.4523 | 0.164039 | -365.009487 | -365.001077 | -365.000133 | -365.041937 | 31.62 | CN1CC1C1(C)CO1 | CN1CC1C1(C)CO1 | true | CC1CC1C1(C)CC1 | C1NC1C1CO1 | 113.16 | 30.775 | 0.0893 | 2 | 0 |
69,530 | 2.94415 | 1.52479 | 1.37126 | 1.1437 | 81.8 | -0.2415 | 0.0845 | 0.326 | 1,050.93 | 0.183444 | -387.053654 | -387.045765 | -387.044821 | -387.085192 | 33.241 | CC12CC(C1)C1(O)CC21 | CC12CC(C1)C1(O)CC21 | true | CC12CC(C1)C1(C)CC21 | C1C2CC1C1CC21 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
130,989 | 7.68427 | 0.7469 | 0.68366 | 2.2525 | 63.02 | -0.2568 | -0.0541 | 0.2026 | 1,491.6068 | 0.085744 | -489.848761 | -489.84018 | -489.839236 | -489.884058 | 28.16 | O=CCOC1=CN=NO1 | O=CCOc1cnno1 | false | CCCCC1CCCC1 | c1conn1 | 128.087 | 25.857 | -0.3527 | 5 | 0 |
54,870 | 3.37071 | 1.37098 | 1.214 | 3.07 | 69.28 | -0.2413 | -0.0153 | 0.226 | 1,032.1488 | 0.125581 | -437.904604 | -437.897083 | -437.896139 | -437.936982 | 29.126 | NC(=O)C1C=CC2OC12 | NC(=O)C1C=CC2OC21 | false | CC(C)C1CCC2CC21 | C1=CC2OC2C1 | 125.127 | 30.4854 | -0.5749 | 2 | 1 |
79,075 | 2.32412 | 1.87732 | 1.42498 | 0.9048 | 79.59 | -0.2164 | 0.0157 | 0.2321 | 997.9452 | 0.159964 | -385.861034 | -385.853316 | -385.852372 | -385.892677 | 31.391 | CC12C3C=CC1C(O)C23 | CC12C3C=CC1C2C3O | false | CC1C2CCC3C1C23C | C1=CC2C3CC1C23 | 122.167 | 33.7238 | 0.7992 | 1 | 1 |
11,414 | 3.65411 | 1.51194 | 1.21354 | 4.0856 | 67.96 | -0.2432 | 0.0616 | 0.3047 | 1,030.6973 | 0.156119 | -381.180649 | -381.172715 | -381.171771 | -381.213074 | 29.633 | CCC1CNC(=O)N1 | CCC1CNC(=O)N1 | true | CCC1CCC(C)C1 | O=C1NCCN1 | 114.148 | 30.6134 | 0.0778 | 1 | 2 |
56,040 | 4.03249 | 0.92822 | 0.78818 | 6.3012 | 75.51 | -0.2487 | 0.0275 | 0.2762 | 1,436.6944 | 0.173723 | -440.333873 | -440.325394 | -440.32445 | -440.367795 | 31.634 | [O-]C(=O)CC1CCC[NH2+]1 | O=C([O-])CC1CCC[NH2+]1 | false | CC(C)CC1CCCC1 | C1CC[NH2+]C1 | 129.159 | 29.4384 | -2.1478 | 2 | 1 |
104,350 | 3.27588 | 1.26409 | 1.12268 | 4.1378 | 68.05 | -0.2438 | 0.0306 | 0.2744 | 1,116.0564 | 0.148094 | -476.222753 | -476.214124 | -476.21318 | -476.255816 | 32.505 | OCC1(O)COC=NC1 | OCC1(O)CN=COC1 | false | CCC1(C)CCCCC1 | C1=NCCCO1 | 131.131 | 31.3466 | -1.2317 | 4 | 2 |
106,721 | 2.46543 | 1.45355 | 1.16677 | 2.6923 | 75.31 | -0.233 | 0.0649 | 0.2979 | 1,119.1156 | 0.158842 | -422.96867 | -422.960109 | -422.959165 | -423.001845 | 33.249 | OCC12CC1(O)C1CC21 | OCC12CC1(O)C1CC12 | false | CCC12CC1(C)C1CC12 | C1C2C1C1CC21 | 126.155 | 30.6826 | -0.2504 | 2 | 2 |
18,767 | 3.88874 | 2.30996 | 1.75113 | 1.7335 | 63.81 | -0.2415 | 0.057 | 0.2985 | 761.6153 | 0.131649 | -383.670806 | -383.664626 | -383.663682 | -383.700971 | 24.47 | C1OC23COC2CC13 | C1OC23COC2CC13 | true | C1CC23CCC2CC13 | C1OC23COC2CC13 | 112.128 | 26.53 | 0.1741 | 2 | 0 |
64,882 | 2.82853 | 1.13413 | 0.94875 | 3.2563 | 69.66 | -0.2534 | -0.0435 | 0.2099 | 1,251.9087 | 0.131841 | -458.961479 | -458.952083 | -458.951139 | -458.996903 | 32.726 | CC1(CC(O1)C=O)C=O | CC1(C=O)CC(C=O)O1 | false | CCC1CC(C)(CC)C1 | C1COC1 | 128.127 | 30.023 | -0.0682 | 3 | 0 |
23,786 | 4.04113 | 1.84592 | 1.2679 | 6.2666 | 59.98 | -0.2357 | -0.0393 | 0.1964 | 854.2276 | 0.084892 | -418.829038 | -418.822704 | -418.82176 | -418.859363 | 24.332 | NC1=CN=NC(F)=C1 | Nc1cnnc(F)c1 | false | CC1CCCC(C)C1 | c1ccnnc1 | 113.095 | 26.4024 | 0.1979 | 3 | 1 |
68,877 | 2.24531 | 1.74072 | 1.35051 | 0.2051 | 89.39 | -0.2362 | 0.0862 | 0.3225 | 1,105.6091 | 0.20614 | -351.129752 | -351.120951 | -351.120007 | -351.162565 | 35.123 | CC12CC1(C)C1CCC21 | CC12CC1(C)C1CCC12 | false | CC12CC1(C)C1CCC12 | C1CC2C1C1CC21 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
102,413 | 1.62596 | 1.62595 | 1.00534 | 0.0004 | 70.58 | -0.2431 | 0.0665 | 0.3095 | 1,253.8886 | 0.179089 | -498.467717 | -498.455886 | -498.454942 | -498.504719 | 40.999 | OCC(CO)(CO)CO | OCC(CO)(CO)CO | true | CCC(CC)(CC)CC | 136.147 | 30.7762 | -2.058 | 4 | 4 | |
70,603 | 2.09964 | 1.81897 | 1.42963 | 2.6651 | 80.87 | -0.2255 | 0.063 | 0.2884 | 1,063.4097 | 0.193542 | -404.342351 | -404.333145 | -404.332201 | -404.375272 | 36.634 | CC12CN1CCC2(C)O | CC1(O)CCN2CC21C | false | CC1(C)CCC2CC21C | C1CC2CN2C1 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
6,885 | 2.55392 | 1.57045 | 1.29734 | 2.817 | 70.65 | -0.2406 | -0.0177 | 0.2229 | 1,034.057 | 0.150716 | -384.940114 | -384.93104 | -384.930096 | -384.973332 | 33.329 | CC1C(C=O)C1(C)O | CC1C(C=O)C1(C)O | true | CCC1C(C)C1(C)C | C1CC1 | 114.144 | 29.3418 | 0.2022 | 2 | 1 |
57,032 | 2.47761 | 1.31645 | 0.90681 | 2.3483 | 75.04 | -0.2412 | -0.0247 | 0.2165 | 1,251.5044 | 0.132835 | -421.789094 | -421.779704 | -421.77876 | -421.824142 | 33.912 | OC(C#C)C1CCC1=O | C#CC(O)C1CCC1=O | false | CCC(C)C1CCC1C | O=C1CCC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
45,618 | 3.97456 | 0.99353 | 0.85182 | 1.6523 | 80.48 | -0.2347 | -0.0222 | 0.2125 | 1,341.445 | 0.148167 | -401.953602 | -401.94547 | -401.944525 | -401.987158 | 30.559 | O=C1CC=C(C1)C1CN1 | O=C1CC=C(C2CN2)C1 | false | CC1CCC(C2CC2)C1 | O=C1CC=C(C2CN2)C1 | 123.155 | 34.1147 | 0.2475 | 2 | 1 |
117,701 | 2.23374 | 0.94137 | 0.7924 | 3.4645 | 76.09 | -0.2666 | 0.0076 | 0.2742 | 1,526.9205 | 0.178688 | -461.385959 | -461.37498 | -461.374036 | -461.422283 | 39.007 | CC(C)(CCO)OC=O | CC(C)(CCO)OC=O | true | CCCC(C)(C)CCC | 132.159 | 32.9308 | 0.3204 | 3 | 1 | |
68,203 | 3.11669 | 1.28994 | 1.15427 | 2.4781 | 82.67 | -0.2479 | -0.0204 | 0.2275 | 1,158.7003 | 0.18322 | -387.10124 | -387.092961 | -387.092017 | -387.134061 | 32.556 | CC12CC(C1)C(C2)C=O | CC12CC(C=O)C(C1)C2 | false | CCC1CC2(C)CC1C2 | C1CC2CC1C2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
54,620 | 3.25202 | 1.05384 | 0.80449 | 7.1553 | 81.98 | -0.1787 | -0.0297 | 0.149 | 1,327.1025 | 0.110992 | -453.976034 | -453.966763 | -453.965819 | -454.009939 | 34.132 | NC(=[NH2+])C1=CC(=O)O[CH-]1 | NC(=[NH2+])c1cc(=O)o[cH-]1 | false | CC1CCC(C(C)C)C1 | O=c1cc[cH-]o1 | 126.115 | 30.7928 | -2.1769 | 2 | 2 |
144 | 18.70863 | 3.50788 | 3.35304 | 3.6533 | 36.45 | -0.3077 | -0.0072 | 0.3004 | 376.0875 | 0.056139 | -245.983375 | -245.978827 | -245.977883 | -246.010694 | 14.866 | N#CC1CO1 | N#CC1CO1 | true | CCC1CC1 | C1CO1 | 69.063 | 15.353 | -0.09122 | 2 | 0 |
75,456 | 2.07598 | 1.64053 | 1.38512 | 4.4891 | 73.98 | -0.2369 | 0.0001 | 0.2371 | 1,035.558 | 0.138035 | -414.214775 | -414.206123 | -414.205179 | -414.247734 | 32.903 | NC1=NCCC1(N)C#N | N#CC1(N)CCN=C1N | false | CCC1(C)CCCC1C | C1=NCCC1 | 124.147 | 33.6378 | -1.03162 | 4 | 2 |
65,089 | 2.97926 | 1.29402 | 1.15516 | 0.2644 | 89.34 | -0.2368 | 0.0882 | 0.325 | 1,206.2316 | 0.206126 | -351.118586 | -351.109781 | -351.108837 | -351.15198 | 35.241 | CC1(CC1)C12CC1CC2 | CC1(C23CCC2C3)CC1 | false | CC1(C23CCC2C3)CC1 | C1CC1C12CCC1C2 | 122.211 | 37.115 | 2.5866 | 0 | 0 |
60,679 | 2.23253 | 1.41291 | 1.17143 | 3.3727 | 69.61 | -0.2903 | -0.0673 | 0.223 | 1,112.6097 | 0.121906 | -437.882391 | -437.873378 | -437.872434 | -437.916424 | 32.564 | OC(C=O)(C#N)C1CC1 | N#CC(O)(C=O)C1CC1 | false | CCC(C)(CC)C1CC1 | C1CC1 | 125.127 | 29.3508 | -0.15002 | 3 | 1 |
94,900 | 2.754 | 1.55089 | 1.18095 | 1.4525 | 83.88 | -0.2324 | 0.0183 | 0.2507 | 1,116.6633 | 0.184806 | -387.108263 | -387.100258 | -387.099314 | -387.140724 | 31.662 | CC1OCC2=CCCC12 | CC1OCC2=CCCC21 | false | CC1CCC2CCCC12 | C1=C2COCC2CC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
132,199 | 1.96653 | 1.87158 | 0.96094 | 6.2424 | 70.43 | -0.2084 | -0.0011 | 0.2072 | 1,117.0144 | 0.102857 | -474.19488 | -474.18732 | -474.186376 | -474.226881 | 29.056 | NC1=CC(=N)N=C(F)N1 | N=c1cc(N)[nH]c(F)n1 | false | CC1CC(C)CC(C)C1 | N=c1cc[nH]cn1 | 128.11 | 28.8128 | -0.38953 | 3 | 3 |
20,536 | 4.45056 | 1.4773 | 1.22208 | 4.9124 | 69.42 | -0.2494 | 0.0033 | 0.2527 | 1,005.2965 | 0.143443 | -360.053494 | -360.045669 | -360.044725 | -360.08634 | 28.544 | CC(C)C1=CN=NN1 | CC(C)c1cnn[nH]1 | false | CC(C)C1CCCC1 | c1c[nH]nn1 | 111.148 | 30.4717 | 0.9281 | 2 | 1 |
125,693 | 3.07371 | 1.40195 | 1.0176 | 2.9693 | 69.38 | -0.2388 | -0.0124 | 0.2264 | 1,109.9885 | 0.114466 | -450.161739 | -450.153578 | -450.152634 | -450.19503 | 29.134 | CC1=NNN=C1NC=O | Cc1n[nH]nc1NC=O | false | CCCC1CCCC1C | c1cn[nH]n1 | 126.119 | 30.8064 | -0.31858 | 3 | 2 |
132,584 | 3.14513 | 1.38441 | 0.96701 | 0.9973 | 63.53 | -0.2686 | -0.0474 | 0.2213 | 1,103.4366 | 0.08815 | -502.053665 | -502.046162 | -502.045218 | -502.086505 | 26.937 | CC1=NC=C(F)C(F)=N1 | Cc1ncc(F)c(F)n1 | false | CC1CCC(C)C(C)C1 | c1cncnc1 | 130.097 | 26.685 | 1.06322 | 2 | 0 |
111,596 | 4.16653 | 1.27879 | 1.23399 | 1.1309 | 78.46 | -0.2291 | 0.0751 | 0.3042 | 1,098.7374 | 0.173322 | -403.082467 | -403.075074 | -403.07413 | -403.114462 | 29.418 | COC1C2CC3CN2C13 | COC1C2CC3CN2C31 | false | CCC1C2CC3CC2C31 | C1C2CN3C1CC23 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
98,157 | 2.58642 | 1.10477 | 0.96077 | 2.7472 | 84.85 | -0.2412 | -0.0128 | 0.2284 | 1,364.8732 | 0.177705 | -387.082167 | -387.071108 | -387.070164 | -387.118349 | 40.233 | CCC(=O)C(C)(C)C#C | C#CC(C)(C)C(=O)CC | false | CCC(C)C(C)(C)CC | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
22,576 | 3.71586 | 1.04852 | 0.87479 | 2.2626 | 75.97 | -0.242 | -0.0202 | 0.2218 | 1,290.9323 | 0.148099 | -439.084166 | -439.075748 | -439.074803 | -439.117577 | 31.853 | ON=C1CCC(=O)CC1 | O=C1CCC(=NO)CC1 | false | CCC1CCC(C)CC1 | N=C1CCC(=O)CC1 | 127.143 | 32.6965 | 0.9597 | 3 | 1 |
100,860 | 1.69438 | 1.26752 | 1.14821 | 2.0239 | 82.1 | -0.2519 | -0.0205 | 0.2314 | 1,302.363 | 0.181467 | -420.445262 | -420.434853 | -420.433908 | -420.481209 | 37.068 | CCC(C)N(C=N)C=O | CCC(C)N(C=N)C=O | true | CCC(C)C(CC)CC | 128.175 | 36.4397 | 0.85037 | 2 | 1 | |
65,380 | 3.4913 | 1.08108 | 0.93205 | 1.0317 | 77.9 | -0.2442 | -0.0405 | 0.2037 | 1,281.2975 | 0.159124 | -419.168966 | -419.159968 | -419.159024 | -419.202728 | 33.098 | CC1(NC1C1CN1)C=O | CC1(C=O)NC1C1CN1 | false | CCC1(C)CC1C1CC1 | C1NC1C1CN1 | 126.159 | 33.1834 | -1.1124 | 3 | 2 |
43,493 | 2.35856 | 1.90245 | 1.1639 | 2.5835 | 69.45 | -0.2418 | -0.0437 | 0.1981 | 1,018.4353 | 0.12542 | -437.922339 | -437.914992 | -437.914048 | -437.954564 | 27.78 | O=C1CC(=O)N2CCC12 | O=C1CC(=O)N2CCC12 | true | CC1CC(C)C2CCC12 | O=C1CC(=O)N2CCC12 | 125.127 | 29.742 | -0.4399 | 2 | 0 |
104,467 | 1.73218 | 1.56879 | 1.14833 | 3.5455 | 72.75 | -0.248 | -0.0235 | 0.2245 | 1,180.4737 | 0.156416 | -460.15234 | -460.142197 | -460.141252 | -460.18732 | 36.375 | CC1C(O)C1(CO)C=O | CC1C(O)C1(C=O)CO | false | CCC1(CC)C(C)C1C | C1CC1 | 130.143 | 30.7536 | -0.8254 | 3 | 2 |
101,443 | 2.79149 | 1.01276 | 0.82896 | 2.2268 | 81.7 | -0.2411 | 0.0636 | 0.3047 | 1,482.1009 | 0.203913 | -425.412694 | -425.402173 | -425.401229 | -425.448748 | 38.231 | CCC(O)C1COC1C | CCC(O)C1COC1C | true | CCC(C)C1CCC1C | C1COC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
113,949 | 3.27507 | 0.85216 | 0.75244 | 1.8606 | 88.42 | -0.2196 | 0.0882 | 0.3077 | 1,627.2539 | 0.205137 | -384.404122 | -384.39432 | -384.393376 | -384.439769 | 36.166 | CCN1CC1CN1CC1 | CCN1CC1CN1CC1 | true | CCC1CC1CC1CC1 | C1NC1CN1CC1 | 126.203 | 37.475 | 0.0061 | 2 | 0 |
33,969 | 2.31103 | 1.74462 | 1.21029 | 1.6623 | 83.65 | -0.2285 | 0.0169 | 0.2454 | 1,070.8887 | 0.146712 | -364.715046 | -364.70694 | -364.705996 | -364.747396 | 32.125 | C#CC12CN1CC21CC1 | C#CC12CN1CC21CC1 | true | CCC12CC1CC21CC1 | C1C2N1CC21CC1 | 119.167 | 34.804 | 0.4678 | 1 | 0 |
99,127 | 3.46957 | 0.82741 | 0.77015 | 4.2205 | 73.21 | -0.2641 | -0.0274 | 0.2367 | 1,534.1188 | 0.156198 | -460.158703 | -460.148781 | -460.147836 | -460.194924 | 35.015 | CC1OC1CC(=O)CO | CC1OC1CC(=O)CO | true | CCC(C)CC1CC1C | C1CO1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
19,636 | 6.28586 | 1.74107 | 1.67406 | 3.377 | 62.63 | -0.2434 | -0.0038 | 0.2397 | 748.5763 | 0.084676 | -340.268272 | -340.262644 | -340.2617 | -340.297968 | 21.776 | N#CC12C3C4C1N4C23 | N#CC12C3C4C1N4C32 | false | CCC12C3C4C3C1C42 | C12C3C1N1C2C31 | 104.112 | 24.739 | -0.42522 | 2 | 0 |
41,004 | 2.99248 | 1.98786 | 1.47268 | 1.7109 | 83.16 | -0.2223 | 0.0807 | 0.303 | 942.5472 | 0.174049 | -365.914193 | -365.907686 | -365.906741 | -365.94459 | 28.27 | C1CC23C1CC1C2CN31 | C1CC23C1CC1C2CN13 | false | C1CC23C1CC1C2CC13 | C1CC23C1CC1C2CN13 | 121.183 | 34.056 | 0.8529 | 1 | 0 |
58,498 | 2.12931 | 1.33592 | 1.10982 | 3.2285 | 79.99 | -0.256 | -0.0409 | 0.2151 | 1,241.4431 | 0.178591 | -424.226016 | -424.215635 | -424.214691 | -424.261244 | 37.696 | CC(C)C1(C)OC1C=O | CC(C)C1(C)OC1C=O | true | CCC1CC1(C)C(C)C | C1CO1 | 128.171 | 34.18 | 0.9988 | 2 | 0 |
103,902 | 3.3986 | 0.79597 | 0.72415 | 3.262 | 80.77 | -0.249 | -0.0245 | 0.2245 | 1,631.1421 | 0.178652 | -424.227163 | -424.216578 | -424.215634 | -424.264033 | 37.278 | CCC1(C)OC1CC=O | CCC1(C)OC1CC=O | true | CCCC1CC1(C)CC | C1CO1 | 128.171 | 34.25 | 1.1429 | 2 | 0 |
125,220 | 3.07015 | 1.43029 | 0.98161 | 3.2944 | 74.28 | -0.2281 | -0.0641 | 0.164 | 1,135.9709 | 0.112342 | -453.942702 | -453.93473 | -453.933786 | -453.975234 | 30.078 | CC1=CC(=N)ON=C1O | Cc1cc(=N)onc1O | false | CC1CCC(C)C(C)C1 | N=c1cccno1 | 126.115 | 28.7595 | 0.16809 | 4 | 2 |
122,356 | 3.09825 | 0.95573 | 0.84622 | 2.978 | 83.18 | -0.2366 | 0.0776 | 0.3142 | 1,493.1633 | 0.204442 | -425.403586 | -425.393112 | -425.392168 | -425.439372 | 38.117 | COCCC1C(C)C1O | COCCC1C(C)C1O | true | CCCCC1C(C)C1C | C1CC1 | 130.187 | 35.1538 | 0.6497 | 2 | 1 |
126,636 | 3.2345 | 1.07793 | 0.86523 | 4.6125 | 74.37 | -0.2314 | 0.0159 | 0.2473 | 1,352.879 | 0.147941 | -435.26801 | -435.258966 | -435.258021 | -435.302964 | 32.299 | CCCN1N=NC=C1O | CCCn1nncc1O | false | CCCC1CCCC1C | c1c[nH]nn1 | 127.147 | 31.9778 | 0.3937 | 4 | 1 |
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