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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
121,141 | 2.80711 | 0.96393 | 0.86977 | 1.0042 | 83.1 | -0.2427 | 0.0797 | 0.3224 | 1,493.2572 | 0.20294 | -425.417797 | -425.407208 | -425.406264 | -425.453624 | 39.034 | CCOC1CCC1(C)O | CCOC1CCC1(C)O | true | CCCC1CCC1(C)C | C1CCC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
86,337 | 2.23762 | 1.57713 | 1.12037 | 2.1766 | 77.74 | -0.251 | 0.0721 | 0.3232 | 1,164.4728 | 0.182887 | -424.193235 | -424.184508 | -424.183563 | -424.226465 | 33.983 | CC1CC(O)C1C1CO1 | CC1CC(O)C1C1CO1 | true | CC1CC(C)C1C1CC1 | C1CC(C2CO2)C1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
12,716 | 2.92739 | 2.26691 | 1.71288 | 3.4946 | 64.95 | -0.2321 | -0.0306 | 0.2015 | 817.1687 | 0.129305 | -383.726145 | -383.718727 | -383.717782 | -383.757797 | 27.626 | CC12OCC1CC2=O | CC12OCC1CC2=O | true | CC1CC2CCC12C | O=C1CC2COC12 | 112.128 | 27.471 | 0.3643 | 2 | 0 |
48,746 | 2.71538 | 1.65674 | 1.18101 | 3.6994 | 72.02 | -0.2487 | -0.0676 | 0.1811 | 1,010.3177 | 0.112624 | -420.655965 | -420.648512 | -420.647568 | -420.688032 | 27.998 | O=CC12CC1C=CC2=O | O=CC12CC1C=CC2=O | true | CCC12CC1CCC2C | O=C1C=CC2CC12 | 122.123 | 30.751 | 0.3305 | 2 | 0 |
72,349 | 2.5213 | 1.69769 | 1.38148 | 1.8958 | 74.72 | -0.2339 | 0.0097 | 0.2436 | 989.1689 | 0.123479 | -400.713969 | -400.705985 | -400.705041 | -400.746234 | 30.512 | CC12OC=NC1C2C#C | C#CC1C2N=COC12C | false | CCC1C2CCCC12C | C1=NC2CC2O1 | 121.139 | 34.093 | 0.4352 | 2 | 0 |
12,358 | 2.82772 | 2.22002 | 1.52272 | 3.1222 | 70.36 | -0.214 | -0.0508 | 0.1632 | 870.2413 | 0.143809 | -363.886178 | -363.878726 | -363.877782 | -363.917814 | 28.295 | CC1NCC=CC1=O | CC1NCC=CC1=O | true | CC1CCCCC1C | O=C1C=CCNC1 | 111.144 | 31.6117 | 0.1034 | 2 | 1 |
50,213 | 3.54005 | 1.48377 | 1.37474 | 3.7456 | 71.18 | -0.2397 | -0.0248 | 0.2149 | 969.6096 | 0.136722 | -421.794878 | -421.787902 | -421.786957 | -421.82655 | 27.354 | O=CC1OC2C3CC1C23 | O=CC1OC2C3CC1C32 | false | CCC1CC2C3CC1C23 | C1OC2C3CC1C32 | 124.139 | 29.812 | 0.2186 | 2 | 0 |
36,294 | 3.53058 | 1.08186 | 1.03513 | 0.9517 | 85.55 | -0.2301 | 0.0171 | 0.2472 | 1,236.8359 | 0.159586 | -348.716396 | -348.708216 | -348.707272 | -348.749517 | 32.051 | C#CCC1C2CC=CC12 | C#CCC1C2C=CCC21 | false | CCCC1C2CCCC12 | C1=CC2CC2C1 | 118.179 | 37.677 | 1.8318 | 0 | 0 |
63,296 | 2.27371 | 1.45644 | 1.10749 | 5.0138 | 79 | -0.2532 | -0.0234 | 0.2298 | 1,174.076 | 0.15792 | -419.243111 | -419.233796 | -419.232851 | -419.277074 | 34.436 | CC1(C)CC(=N)N1C=O | CC1(C)CC(=N)N1C=O | true | CCC1C(C)CC1(C)C | N=C1CCN1 | 126.159 | 34.3257 | 0.60437 | 2 | 1 |
96,735 | 2.86561 | 1.03557 | 0.79987 | 3.0812 | 69.96 | -0.2563 | -0.0258 | 0.2304 | 1,379.6406 | 0.12126 | -475.011222 | -475.00173 | -475.000786 | -475.047143 | 31.82 | CN=C(OC=O)C1CO1 | CN=C(OC=O)C1CO1 | true | CCCC(CC)C1CC1 | C1CO1 | 129.115 | 30.248 | -0.4135 | 4 | 0 |
16,289 | 3.41133 | 1.78499 | 1.45489 | 2.6193 | 67.56 | -0.2429 | 0.0072 | 0.2501 | 879.0127 | 0.120845 | -358.806062 | -358.798915 | -358.797971 | -358.837327 | 27.207 | NC1CC2NC12C#N | N#CC12NC1CC2N | false | CCC12CC1CC2C | C1CC2NC12 | 109.132 | 27.8601 | -1.04842 | 3 | 2 |
10,095 | 2.76205 | 1.42591 | 1.03789 | 2.058 | 68.78 | -0.2492 | -0.0314 | 0.2178 | 1,146.4458 | 0.138982 | -401.006881 | -400.997241 | -400.996296 | -401.044171 | 31.764 | COC(CC=O)=NC | CN=C(CC=O)OC | false | CCCC(CC)CC | 115.132 | 31.049 | 0.2501 | 3 | 0 | |
98,616 | 4.11932 | 1.05318 | 0.97353 | 4.626 | 74.02 | -0.2459 | 0.0057 | 0.2516 | 1,245.0674 | 0.147572 | -439.034609 | -439.026465 | -439.025521 | -439.068005 | 30.541 | OCC(=O)N1C2CC1C2 | O=C(CO)N1C2CC1C2 | false | CCC(C)C1C2CC1C2 | C1C2CC1N2 | 127.143 | 30.7418 | -0.6481 | 2 | 1 |
23,576 | 2.85226 | 1.52679 | 1.22973 | 1.2244 | 75.44 | -0.2311 | 0.0125 | 0.2436 | 1,041.5765 | 0.13554 | -417.892802 | -417.884992 | -417.884047 | -417.924975 | 30.388 | CC1C2C3C(N13)C2=NO | CC1C2C(=NO)C3C2N13 | false | CCC1C2C(C)C3C1C23 | N=C1C2CN3C1C23 | 124.143 | 31.5885 | -0.0987 | 3 | 1 |
20,622 | 3.43419 | 2.00749 | 1.27695 | 4.3533 | 64.01 | -0.2795 | -0.0684 | 0.2111 | 872.2148 | 0.084283 | -377.531802 | -377.524859 | -377.523915 | -377.563399 | 24.24 | CC1=C(ON=C1)C#N | Cc1cnoc1C#N | false | CCC1CCCC1C | c1cnoc1 | 108.1 | 25.955 | 0.8547 | 3 | 0 |
74,324 | 5.1579 | 0.85227 | 0.77235 | 5.9455 | 79.98 | -0.2469 | 0.0025 | 0.2493 | 1,465.4986 | 0.147008 | -401.975302 | -401.966289 | -401.965345 | -402.009811 | 32.202 | CC1=CC(CC#N)OC1 | CC1=CC(CC#N)OC1 | true | CCCC1CCC(C)C1 | C1=CCOC1 | 123.155 | 33.727 | 1.24518 | 2 | 0 |
23,032 | 3.98503 | 1.0419 | 0.83888 | 0.9948 | 76.97 | -0.2379 | -0.0357 | 0.2022 | 1,339.0388 | 0.135493 | -455.124535 | -455.115535 | -455.11459 | -455.159315 | 31.595 | CC(=NO)C1=NCCO1 | CC(=NO)C1=NCCO1 | true | CCC(C)C1CCCC1 | C1=NCCO1 | 128.131 | 33.1495 | 0.2652 | 4 | 1 |
43,096 | 3.12942 | 1.92315 | 1.65514 | 1.5272 | 69.99 | -0.2372 | -0.0091 | 0.2281 | 852.1368 | 0.139684 | -421.836153 | -421.830231 | -421.829287 | -421.866211 | 25.493 | O=C1C2CC3OC2CC13 | O=C1C2CC3OC2CC13 | true | CC1C2CC3CC2CC31 | O=C1C2CC3OC2CC13 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
26,414 | 4.33999 | 0.96454 | 0.87802 | 0.3457 | 74.53 | -0.2133 | 0.0049 | 0.2181 | 1,356.3805 | 0.1471 | -439.116587 | -439.107819 | -439.106874 | -439.150959 | 32.004 | CC(C)OC1=COC=N1 | CC(C)Oc1cocn1 | false | CC(C)CC1CCCC1 | c1cocn1 | 127.143 | 32.267 | 1.4618 | 3 | 0 |
119,420 | 3.27773 | 0.93322 | 0.84628 | 1.9345 | 79.95 | -0.2256 | 0.0732 | 0.2988 | 1,475.0747 | 0.180568 | -424.185515 | -424.175874 | -424.174929 | -424.220361 | 35.931 | CCCC12CC1(O)CO2 | CCCC12CC1(O)CO2 | true | CCCC12CCC1(C)C2 | C1OC2CC12 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
127,555 | 5.38643 | 0.95981 | 0.87563 | 0.3526 | 80.63 | -0.2331 | 0.0046 | 0.2377 | 1,356.5165 | 0.149359 | -398.127121 | -398.118695 | -398.117751 | -398.161847 | 30.138 | CN1N=CC(=N1)C1CC1 | Cn1ncc(C2CC2)n1 | false | CC1CCC(C2CC2)C1 | c1n[nH]nc1C1CC1 | 123.159 | 32.978 | 0.6925 | 3 | 0 |
63,925 | 3.09614 | 1.45943 | 1.27363 | 1.5167 | 78.05 | -0.2418 | 0.0187 | 0.2606 | 1,071.896 | 0.171551 | -403.162174 | -403.153961 | -403.153017 | -403.194713 | 32.173 | CC1(C)CC2OC=NC12 | CC1(C)CC2OC=NC21 | false | CC1(C)CC2CCCC21 | C1=NC2CCC2O1 | 125.171 | 35.551 | 1.212 | 2 | 0 |
49,602 | 2.94114 | 1.54969 | 1.10586 | 5.003 | 74.41 | -0.2467 | -0.0225 | 0.2242 | 1,075.3857 | 0.137914 | -418.037942 | -418.030393 | -418.029449 | -418.070166 | 29.003 | N=C1CC2CC2N1C=O | N=C1CC2CC2N1C=O | true | CCC1C(C)CC2CC21 | N=C1CC2CC2N1 | 124.143 | 32.1417 | 0.21427 | 2 | 1 |
125,649 | 3.49853 | 1.64555 | 1.12696 | 4.0952 | 69.49 | -0.2447 | -0.0184 | 0.2264 | 1,000.1921 | 0.103589 | -429.033123 | -429.025828 | -429.024884 | -429.064817 | 27.091 | CC1=NNC2=C1N=NN2 | Cc1n[nH]c2[nH]nnc12 | false | CC1CCC2CCCC12 | c1n[nH]c2[nH]nnc12 | 123.119 | 30.7714 | -0.01058 | 3 | 2 |
62,934 | 2.55984 | 1.66683 | 1.50559 | 2.1084 | 73.88 | -0.227 | 0.067 | 0.294 | 990.2564 | 0.172251 | -440.252963 | -440.24483 | -440.243885 | -440.284877 | 32.716 | CC1(O)C2COCC1N2 | CC1(O)C2COCC1N2 | true | CC1(C)C2CCCC1C2 | C1OCC2CC1N2 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
60,722 | 3.29459 | 1.08258 | 0.86937 | 4.4134 | 73.17 | -0.2528 | -0.081 | 0.1718 | 1,312.8077 | 0.133633 | -455.183509 | -455.173611 | -455.172667 | -455.219244 | 34.116 | CN(C=O)C(=N)C(C)=O | CC(=O)C(=N)N(C)C=O | false | CCC(C)C(C)C(C)C | 128.131 | 32.2347 | -0.35913 | 3 | 1 | |
104,898 | 2.11988 | 1.42255 | 1.00436 | 1.6353 | 86.05 | -0.2462 | 0.043 | 0.2892 | 1,268.6064 | 0.17922 | -387.047119 | -387.036639 | -387.035695 | -387.081918 | 39.414 | CC1(C)CC1(CO)C#C | C#CC1(CO)CC1(C)C | false | CCC1(CC)CC1(C)C | C1CC1 | 124.183 | 36.7498 | 1.0282 | 1 | 1 |
37,918 | 3.23895 | 1.76172 | 1.33112 | 2.2146 | 76.7 | -0.2409 | 0.0331 | 0.274 | 965.56 | 0.151351 | -401.902911 | -401.896385 | -401.895441 | -401.933803 | 26.774 | C1C2C3CN=COC2C13 | C1=NCC2C3CC2C3O1 | false | C1CCC2C3CC2C3C1 | C1=NCC2C3CC2C3O1 | 123.155 | 33.319 | 0.6794 | 2 | 0 |
42,019 | 2.93621 | 1.32942 | 0.98641 | 0.0719 | 91.93 | -0.2807 | 0.0881 | 0.3687 | 1,293.3584 | 0.234023 | -352.402407 | -352.394267 | -352.393323 | -352.435011 | 33.443 | C1CC2CCCCC2C1 | C1CCC2CCCC2C1 | false | C1CCC2CCCC2C1 | C1CCC2CCCC2C1 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
66,770 | 2.39588 | 2.21786 | 1.76016 | 1.6479 | 76.87 | -0.233 | 0.093 | 0.3261 | 890.051 | 0.16127 | -385.849882 | -385.843024 | -385.84208 | -385.880689 | 28.577 | CC12C3C4C3C1OCC24 | CC12C3COC1C1C3C12 | false | CC12C3CCC1C1C3C12 | C1OC2C3C1C1C2C31 | 122.167 | 31.807 | 0.8971 | 1 | 0 |
120,115 | 3.39871 | 0.91599 | 0.84643 | 4.1779 | 75.93 | -0.2759 | 0.0011 | 0.277 | 1,443.1588 | 0.15849 | -423.028915 | -423.020146 | -423.019202 | -423.063336 | 32.226 | CCCC1C2OC(=O)C12 | CCCC1C2OC(=O)C12 | true | CCCC1C2CC(C)C12 | O=C1OC2CC12 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
55,675 | 2.32351 | 1.27352 | 0.90903 | 3.2834 | 69.33 | -0.2468 | -0.039 | 0.2078 | 1,244.8464 | 0.124776 | -471.26493 | -471.255906 | -471.254962 | -471.299613 | 32.078 | NC(=O)CN(C=N)C=O | N=CN(C=O)CC(N)=O | false | CCC(CC)CC(C)C | 129.119 | 30.7481 | -1.46283 | 3 | 2 | |
49,790 | 3.24079 | 1.36372 | 1.04188 | 3.8546 | 81.3 | -0.2117 | -0.0019 | 0.2098 | 1,142.2138 | 0.150034 | -401.976067 | -401.968504 | -401.96756 | -402.008256 | 29.45 | O=CN1C=CCC2CC12 | O=CN1C=CCC2CC21 | false | CCC1CCCC2CC12 | C1=CNC2CC2C1 | 123.155 | 33.555 | 0.7507 | 1 | 0 |
78,884 | 2.51938 | 2.12699 | 1.46077 | 1.7112 | 80.18 | -0.219 | 0.0747 | 0.2937 | 965.6555 | 0.171942 | -365.965883 | -365.958312 | -365.957368 | -365.997328 | 31.032 | CC1C2C3C2N2C3C12C | CC1C2C3C2N2C3C12C | true | CC1C2C3C2C2C3C12C | C1C2C3C2N2C1C32 | 121.183 | 33.964 | 0.7072 | 1 | 0 |
106,622 | 2.63113 | 1.43018 | 1.26522 | 2.6782 | 78.18 | -0.2309 | 0.0698 | 0.3007 | 1,125.6896 | 0.182692 | -424.210314 | -424.201588 | -424.200644 | -424.243383 | 34.022 | CCC12CC(CO1)C2O | CCC12CC(CO1)C2O | true | CCC12CCC(C1)C2C | C1OC2CC1C2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
54,511 | 3.38145 | 1.47712 | 1.17261 | 2.3605 | 65.35 | -0.2445 | -0.0005 | 0.244 | 1,011.2788 | 0.113816 | -453.97799 | -453.970438 | -453.969494 | -454.010156 | 28.76 | NC(=O)C12CC1OC=N2 | NC(=O)C12CC1OC=N2 | true | CC(C)C12CCCC1C2 | C1=NC2CC2O1 | 126.115 | 29.9074 | -0.9587 | 3 | 1 |
4,470 | 3.55778 | 1.84475 | 1.23367 | 2.6026 | 65.04 | -0.1953 | 0.0367 | 0.232 | 949.2501 | 0.119853 | -396.022259 | -396.014302 | -396.013357 | -396.054099 | 29.562 | CC1=C(N)OC(N)=N1 | Cc1nc(N)oc1N | false | CC1CC(C)C(C)C1 | c1cocn1 | 113.12 | 30.0648 | 0.14742 | 4 | 2 |
126,147 | 3.73795 | 1.00618 | 0.84501 | 3.1337 | 80.26 | -0.2529 | 0.0167 | 0.2696 | 1,401.8815 | 0.172735 | -399.369489 | -399.360397 | -399.359453 | -399.40442 | 33.139 | CCC(C)C1=NC=NN1 | CCC(C)c1ncn[nH]1 | false | CCC(C)C1CCCC1 | c1nc[nH]n1 | 125.175 | 35.0887 | 1.3182 | 2 | 1 |
115,904 | 3.18176 | 1.3826 | 1.22868 | 0.5543 | 78.32 | -0.2572 | 0.0855 | 0.3427 | 1,117.7311 | 0.184537 | -424.213398 | -424.205317 | -424.204372 | -424.246024 | 31.516 | COC1OCC2CC1C2 | COC1OCC2CC1C2 | true | CCC1CCC2CC1C2 | C1OCC2CC1C2 | 128.171 | 32.963 | 1.0153 | 2 | 0 |
1,199 | 10.17342 | 1.10755 | 1.00502 | 3.0502 | 71.03 | -0.2627 | -0.079 | 0.1837 | 1,072.1874 | 0.075267 | -306.080007 | -306.072425 | -306.071481 | -306.112041 | 25.723 | CC(=O)C#CC#C | C#CC#CC(C)=O | false | CCCCC(C)C | 92.097 | 27.29 | 0.212 | 1 | 0 | |
116,207 | 2.1936 | 1.44454 | 0.97342 | 2.626 | 81.43 | -0.2386 | 0.0675 | 0.3061 | 1,283.9824 | 0.195411 | -404.326594 | -404.317609 | -404.316665 | -404.360715 | 34.165 | CCC1COCC11CN1 | CCC1COCC12CN2 | false | CCC1CCCC12CC2 | C1CC2(CN2)CO1 | 127.187 | 35.3337 | 0.3848 | 2 | 1 |
90,287 | 1.92163 | 1.4197 | 0.82427 | 2.9287 | 77.44 | -0.2404 | -0.0621 | 0.1783 | 1,353.8665 | 0.121341 | -437.86917 | -437.85915 | -437.858205 | -437.905737 | 33.993 | [NH3+]C1CC2=CC(=O)O[C-]12 | [NH3+]C1Cc2cc(=O)o[c-]21 | false | CC1CC2CC(C)C2C1 | O=c1cc2[c-](o1)CC2 | 125.127 | 29.9041 | -0.8022 | 2 | 1 |
109,128 | 4.21444 | 0.95715 | 0.82696 | 4.6362 | 78.77 | -0.2501 | 0.0057 | 0.2558 | 1,406.515 | 0.159179 | -423.077002 | -423.068002 | -423.067058 | -423.112002 | 32.5 | CCC1=CCC(=O)OC1 | CCC1=CCC(=O)OC1 | true | CCC1CCC(C)CC1 | O=C1CC=CCO1 | 126.155 | 33.95 | 1.2697 | 2 | 0 |
20,510 | 9.40272 | 0.99937 | 0.90849 | 4.4589 | 68.4 | -0.2636 | -0.0566 | 0.207 | 1,199.9493 | 0.083195 | -377.459763 | -377.452443 | -377.451499 | -377.494581 | 24.511 | CC#CC1=NON=C1 | CC#Cc1cnon1 | false | CCCC1CCCC1 | c1cnon1 | 108.1 | 26.85 | 0.441 | 3 | 0 |
22,153 | 3.24236 | 0.71212 | 0.61836 | 3.304 | 76 | -0.2359 | -0.0203 | 0.2155 | 1,773.1919 | 0.155568 | -456.298552 | -456.287777 | -456.286833 | -456.336299 | 36.658 | CC(CNCC=O)=NO | CC(CNCC=O)=NO | true | CCCCCC(C)CC | 130.147 | 33.8292 | -0.375 | 4 | 2 | |
59,483 | 3.01803 | 1.01855 | 0.97837 | 0.8052 | 75.22 | -0.2453 | 0.0673 | 0.3126 | 1,331.1958 | 0.169812 | -440.230226 | -440.220689 | -440.219745 | -440.265164 | 34.933 | CC(O)C1OC1C1CN1 | CC(O)C1OC1C1CN1 | true | CC(C)C1CC1C1CC1 | C1NC1C1CO1 | 129.159 | 32.1325 | -0.8936 | 3 | 2 |
31,048 | 2.27212 | 1.41364 | 0.89463 | 1.4252 | 81.84 | -0.181 | 0.0202 | 0.2013 | 1,330.238 | 0.158382 | -419.252456 | -419.242487 | -419.241543 | -419.288038 | 34.671 | CNC1=C(C)OC(C)=N1 | CNc1nc(C)oc1C | false | CCC1CC(C)CC1C | c1cocn1 | 126.159 | 35.5237 | 1.33314 | 3 | 1 |
50,208 | 3.45781 | 1.49791 | 1.2634 | 2.172 | 73.76 | -0.2368 | -0.0273 | 0.2095 | 1,008.0241 | 0.149461 | -401.924235 | -401.917032 | -401.916087 | -401.956173 | 28.037 | O=CC1CC2C3CC1N23 | O=CC1CC2C3CC1N23 | true | CCC1CC2C3CC1C23 | C1CC2C3CC1N23 | 123.155 | 31.991 | 0.0303 | 2 | 0 |
112,734 | 2.36857 | 1.19549 | 1.01182 | 1.4664 | 82.06 | -0.2477 | 0.0733 | 0.321 | 1,328.5564 | 0.202882 | -425.411546 | -425.400894 | -425.39995 | -425.446688 | 39.584 | COC1CC(O)C1(C)C | COC1CC(O)C1(C)C | true | CCC1CC(C)C1(C)C | C1CCC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
126,160 | 3.75112 | 0.94312 | 0.91033 | 6.3738 | 79.55 | -0.2449 | 0.024 | 0.2689 | 1,385.5385 | 0.171873 | -399.352751 | -399.343635 | -399.342691 | -399.387583 | 33.071 | CCC(C)N1C=NN=C1 | CCC(C)n1cnnc1 | false | CCC(C)C1CCCC1 | c1nnc[nH]1 | 125.175 | 35.024 | 1.2491 | 3 | 0 |
66,210 | 2.76662 | 1.27098 | 1.15255 | 2.5468 | 83.49 | -0.241 | -0.0191 | 0.2219 | 1,177.4174 | 0.182514 | -387.124017 | -387.115107 | -387.114163 | -387.15746 | 34.216 | CC1(CCC=CC1)C=O | CC1(C=O)CC=CCC1 | false | CCC1(C)CCCCC1 | C1=CCCCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
51,931 | 4.60286 | 0.582 | 0.53754 | 4.5772 | 73.6 | -0.2712 | -0.0073 | 0.2639 | 1,945.6608 | 0.109993 | -457.716688 | -457.707424 | -457.70648 | -457.753482 | 30.65 | O=COCC#CC1CO1 | O=COCC#CC1CO1 | true | CCCCCCC1CC1 | C1CO1 | 126.111 | 29.532 | -0.4384 | 3 | 0 |
40,685 | 3.83047 | 0.97212 | 0.89112 | 2.6616 | 73.01 | -0.2478 | 0.0549 | 0.3027 | 1,330.5813 | 0.147172 | -439.000071 | -438.991785 | -438.990841 | -439.03395 | 30.304 | C1OC1C1NC11COC1 | C1OC1C1NC12COC2 | false | C1CC2(C1)CC2C1CC1 | C1OC1C1NC12COC2 | 127.143 | 30.2137 | -0.874 | 3 | 1 |
74,444 | 2.73884 | 1.51212 | 1.27126 | 1.6148 | 82.9 | -0.2267 | 0.0273 | 0.254 | 1,097.6189 | 0.183853 | -387.109608 | -387.101374 | -387.100429 | -387.141716 | 33.478 | CC1=CC2(O)CCC1C2 | CC1=CC2(O)CCC1C2 | true | CC1CC2(C)CCC1C2 | C1=CC2CCC1C2 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
23,463 | 3.17924 | 1.35576 | 1.04549 | 1.2387 | 77.79 | -0.2282 | 0.0037 | 0.2319 | 1,128.8909 | 0.137503 | -417.953121 | -417.945475 | -417.94453 | -417.985328 | 30.069 | ON=C1CC=CC2NC12 | ON=C1CC=CC2NC12 | true | CCC1CCCC2CC12 | N=C1CC=CC2NC12 | 124.143 | 33.6902 | 0.1169 | 3 | 2 |
110,702 | 2.38708 | 1.60982 | 1.38052 | 2.8998 | 75.77 | -0.2259 | 0.0084 | 0.2344 | 1,042.2514 | 0.159897 | -423.00172 | -422.993491 | -422.992547 | -423.034404 | 31.853 | COC1C2C=CC(O)C12 | COC1C2C=CC(O)C21 | false | CCC1C2CCC(C)C12 | C1=CC2CC2C1 | 126.155 | 32.9238 | 0.1781 | 2 | 1 |
114,954 | 5.04725 | 0.74004 | 0.66764 | 1.4994 | 88.6 | -0.2225 | 0.037 | 0.2594 | 1,739.8739 | 0.205387 | -388.307412 | -388.29736 | -388.296416 | -388.342768 | 37.03 | CCC1CC=C(CO)C1 | CCC1CC=C(CO)C1 | true | CCC1CCC(CC)C1 | C1=CCCC1 | 126.199 | 38.1838 | 1.7251 | 1 | 1 |
128,784 | 3.43073 | 1.09692 | 0.87911 | 3.1677 | 79.97 | -0.2355 | 0.0163 | 0.2517 | 1,340.6034 | 0.15982 | -419.21619 | -419.206945 | -419.206001 | -419.250925 | 32.512 | COCC1=CC=NN1C | COCc1ccnn1C | false | CCCC1CCCC1C | c1cn[nH]c1 | 126.159 | 33.921 | 0.5665 | 3 | 0 |
99,258 | 4.27224 | 0.66649 | 0.60692 | 1.9446 | 79.94 | -0.2448 | 0.0171 | 0.2619 | 1,906.3667 | 0.192002 | -441.524444 | -441.513107 | -441.512163 | -441.562833 | 39.145 | CC(C)COC(=O)CN | CC(C)COC(=O)CN | true | CCC(C)CCC(C)C | 131.175 | 34.8514 | 0.1443 | 3 | 1 | |
111,074 | 3.80097 | 1.0532 | 1.03734 | 3.8779 | 79.11 | -0.236 | 0.024 | 0.26 | 1,259.4313 | 0.172718 | -403.162228 | -403.154088 | -403.153144 | -403.19501 | 31.943 | CCC1C2CC1C(=O)N2 | CCC1C2CC1C(=O)N2 | true | CCC1C2CC(C)C1C2 | O=C1NC2CC1C2 | 125.171 | 33.8187 | 0.5309 | 1 | 1 |
74,523 | 4.1536 | 1.12342 | 1.03588 | 1.4929 | 77.56 | -0.2171 | 0.0577 | 0.2748 | 1,210.3231 | 0.161276 | -419.225725 | -419.217537 | -419.216593 | -419.259119 | 31.588 | NC1=NC2(CCC2)CO1 | NC1=NC2(CCC2)CO1 | true | CC1CCC2(CCC2)C1 | C1=NC2(CCC2)CO1 | 126.159 | 34.1564 | 0.254 | 3 | 1 |
80,191 | 2.35304 | 1.80318 | 1.46356 | 4.9805 | 63.53 | -0.2412 | 0.0075 | 0.2486 | 943.6153 | 0.125155 | -475.026647 | -475.018737 | -475.017793 | -475.058967 | 30.199 | NC1C2C(O)C2OC1=O | NC1C(=O)OC2C(O)C12 | false | CC1CC2C(C)C2C1C | O=C1CC2CC2O1 | 129.115 | 27.3522 | -1.7702 | 4 | 2 |
126,510 | 3.02682 | 0.99898 | 0.79792 | 2.4262 | 82.45 | -0.196 | 0.0293 | 0.2253 | 1,476.0473 | 0.172403 | -399.353109 | -399.343364 | -399.34242 | -399.388921 | 34.872 | CCCC1=C(N)C=NN1 | CCCc1[nH]ncc1N | false | CCCC1CCCC1C | c1cn[nH]c1 | 125.175 | 36.9951 | 0.9444 | 2 | 2 |
2,930 | 5.59371 | 1.97777 | 1.66022 | 1.0679 | 65.6 | -0.2371 | 0.0311 | 0.2682 | 794.7383 | 0.148784 | -309.719592 | -309.712523 | -309.711579 | -309.750941 | 25.876 | COC1CC=CC1 | COC1CC=CC1 | true | CCC1CCCC1 | C1=CCCC1 | 98.145 | 29.171 | 1.3514 | 1 | 0 |
49,531 | 2.68071 | 1.61468 | 1.20197 | 3.8493 | 78.34 | -0.2333 | 0.0157 | 0.249 | 1,057.7571 | 0.147545 | -401.875056 | -401.867403 | -401.866459 | -401.90719 | 29.934 | O=CN1C2CC1C21CC1 | O=CN1C2CC1C21CC1 | true | CCC1C2CC1C21CC1 | C1C2NC1C21CC1 | 123.155 | 31.763 | 0.3795 | 1 | 0 |
121,372 | 3.29243 | 1.01354 | 0.84702 | 1.6003 | 75.35 | -0.2513 | 0.0762 | 0.3275 | 1,415.227 | 0.181721 | -461.351034 | -461.341299 | -461.340355 | -461.386998 | 34.44 | COCC1OCOC1C | COCC1OCOC1C | true | CCCC1CCCC1C | C1COCO1 | 132.159 | 32.163 | 0.3942 | 3 | 0 |
28,753 | 6.83249 | 0.85412 | 0.75921 | 3.0175 | 67.92 | -0.1992 | 0.0078 | 0.207 | 1,391.6433 | 0.101397 | -470.029814 | -470.021459 | -470.020514 | -470.063968 | 29.532 | OC1=CN=C(N1)OC=N | N=COc1ncc(O)[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 127.103 | 29.6642 | 0.10117 | 4 | 3 |
79,769 | 2.82922 | 1.91352 | 1.70421 | 0.1102 | 83.93 | -0.2467 | 0.0767 | 0.3234 | 928.8759 | 0.185321 | -349.884946 | -349.877976 | -349.877032 | -349.916688 | 29.218 | CC1C2C3CC4C1C2C34 | CC1C2C3CC4C1C2C34 | true | CC1C2C3CC4C1C2C34 | C1C2C3CC4C1C2C34 | 120.195 | 34.721 | 1.7642 | 0 | 0 |
97,713 | 5.07052 | 0.68075 | 0.66709 | 1.325 | 88.65 | -0.2405 | 0.0268 | 0.2673 | 1,737.0933 | 0.159375 | -385.802841 | -385.794039 | -385.793095 | -385.838058 | 32.428 | OCC#CC12CC(C1)C2 | OCC#CC12CC(C1)C2 | true | CCCCC12CC(C1)C2 | C1C2CC1C2 | 122.167 | 34.6358 | 0.7822 | 1 | 1 |
132,904 | 3.09444 | 1.3681 | 0.95427 | 3.5028 | 74.64 | -0.2145 | -0.0439 | 0.1705 | 1,153.7514 | 0.112118 | -461.949948 | -461.94213 | -461.941186 | -461.982356 | 29.446 | CC1=COC(=N)C=C1F | Cc1coc(=N)cc1F | false | CC1CCC(C)C(C)C1 | N=c1cccco1 | 127.118 | 29.2577 | 1.20659 | 2 | 1 |
23,200 | 2.285 | 1.40237 | 0.9666 | 2.0776 | 80.31 | -0.227 | 0.012 | 0.239 | 1,253.5287 | 0.158182 | -419.122515 | -419.113423 | -419.112479 | -419.156439 | 34.124 | CCC12NC1CC2=NO | CCC12NC1CC2=NO | true | CCC1CC2CC12CC | N=C1CC2NC12 | 126.159 | 33.7842 | 0.3409 | 3 | 2 |
53,205 | 2.58091 | 1.07354 | 0.87687 | 0.2424 | 92.53 | -0.235 | 0.0225 | 0.2575 | 1,438.4541 | 0.181855 | -349.949125 | -349.939256 | -349.938311 | -349.985791 | 35.594 | CC#CC1C=CCC1C | CC#CC1C=CCC1C | true | CCCC1CCCC1C | C1=CCCC1 | 120.195 | 39.861 | 2.2219 | 0 | 0 |
67,355 | 3.01493 | 1.95036 | 1.36303 | 2.5462 | 60.62 | -0.2492 | -0.0138 | 0.2354 | 881.3689 | 0.1014 | -473.777677 | -473.770948 | -473.770004 | -473.808614 | 26.729 | NC12C3OC1C3OC2=O | NC12C(=O)OC3C1OC32 | false | CC1CC2C3CC2C13C | O=C1OC2C3OC2C13 | 127.099 | 25.4594 | -1.6097 | 4 | 1 |
61,368 | 3.78048 | 0.82841 | 0.74413 | 3.089 | 69.6 | -0.2691 | -0.0735 | 0.1956 | 1,465.9533 | 0.108149 | -457.744458 | -457.73494 | -457.733996 | -457.77991 | 33.148 | OC(CC(=O)C#C)C=O | C#CC(=O)CC(O)C=O | false | CCC(C)CC(C)CC | 126.111 | 30.5278 | -0.8614 | 3 | 1 | |
59,673 | 2.53393 | 1.34184 | 0.9842 | 2.3836 | 78.63 | -0.2235 | 0.0642 | 0.2877 | 1,258.8153 | 0.180726 | -424.18982 | -424.180348 | -424.179404 | -424.224192 | 35.753 | CC(O)C1COC11CC1 | CC(O)C1COC12CC2 | false | CC(C)C1CCC12CC2 | C1CC2(CC2)O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
85,032 | 2.44464 | 1.59901 | 1.01225 | 0.6177 | 70.24 | -0.2483 | -0.0205 | 0.2278 | 1,140.273 | 0.136967 | -455.225183 | -455.216202 | -455.215258 | -455.25981 | 31.839 | CN1C(=O)CC(N)C1=O | CN1C(=O)CC(N)C1=O | true | CC1CC(C)C(C)C1C | O=C1CCC(=O)N1 | 128.131 | 30.3694 | -1.2976 | 3 | 1 |
49,665 | 2.81037 | 1.70229 | 1.60703 | 4.599 | 67.93 | -0.2459 | 0.0175 | 0.2635 | 900.8378 | 0.125363 | -437.862161 | -437.855229 | -437.854285 | -437.893539 | 26.97 | O=CN1C2CC3OC3C12 | O=CN1C2CC3OC3C21 | false | CCC1C2CC3CC3C12 | C1C2NC2C2OC12 | 125.127 | 28.757 | -0.6333 | 2 | 0 |
74,341 | 4.41515 | 0.99352 | 0.86371 | 2.272 | 70.05 | -0.2275 | 0.0515 | 0.279 | 1,309.0685 | 0.137206 | -455.141104 | -455.132815 | -455.13187 | -455.17516 | 30.309 | NC1=NC(CO1)C1CO1 | NC1=NC(C2CO2)CO1 | false | CC1CCC(C2CC2)C1 | C1=NC(C2CO2)CO1 | 128.131 | 31.1024 | -0.9013 | 4 | 1 |
69,885 | 2.78954 | 1.6433 | 1.19863 | 0.5705 | 76.78 | -0.2092 | 0.0252 | 0.2344 | 1,024.2846 | 0.12248 | -400.619535 | -400.611575 | -400.610631 | -400.651528 | 31.847 | OC12CC1C1NC21C#C | C#CC12NC1C1CC12O | false | CCC12CC1C1CC12C | C1C2C1C1NC21 | 121.139 | 31.5445 | -0.9052 | 2 | 2 |
104,871 | 2.20645 | 1.53268 | 1.22666 | 2.1377 | 80 | -0.2487 | 0.008 | 0.2567 | 1,158.9512 | 0.180853 | -424.232415 | -424.222802 | -424.221858 | -424.266812 | 35.465 | CCC1(OC)OCC=C1 | CCC1(OC)C=CCO1 | false | CCC1(CC)CCCC1 | C1=CCOC1 | 128.171 | 35.123 | 1.3255 | 2 | 0 |
43,857 | 3.86119 | 1.05117 | 0.92579 | 2.199 | 78.3 | -0.2475 | 0.022 | 0.2695 | 1,253.4028 | 0.122598 | -400.697134 | -400.688918 | -400.687974 | -400.730114 | 31.404 | N=C1CC2(CC2C#C)O1 | C#CC1CC12CC(=N)O2 | false | CCC1CC12CC(C)C2 | N=C1CC2(CC2)O1 | 121.139 | 33.0997 | 0.77587 | 2 | 1 |
52,071 | 2.65737 | 1.11255 | 0.93462 | 6.3567 | 63.82 | -0.2923 | -0.0153 | 0.277 | 1,236.7698 | 0.098639 | -473.817628 | -473.808922 | -473.807978 | -473.852339 | 29.677 | O=COCC1(CO1)C#N | N#CC1(COC=O)CO1 | false | CCCCC1(CC)CC1 | C1CO1 | 127.099 | 26.312 | -0.54802 | 4 | 0 |
120,082 | 5.676 | 0.79522 | 0.79034 | 2.4656 | 75.09 | -0.2312 | 0.0728 | 0.304 | 1,468.3908 | 0.158521 | -422.917401 | -422.90922 | -422.908275 | -422.950864 | 30.986 | OCCC1C2C3OC2C13 | OCCC1C2C3OC2C13 | true | CCCC1C2C3CC2C13 | C1C2C3OC2C13 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
28,912 | 2.46318 | 1.87542 | 1.06852 | 2.2042 | 72.32 | -0.2055 | 0.0026 | 0.2082 | 1,044.6897 | 0.116298 | -450.202521 | -450.194819 | -450.193875 | -450.234317 | 30.06 | NC1=C(N)C(O)=NC=N1 | Nc1ncnc(O)c1N | false | CC1CCCC(C)C1C | c1cncnc1 | 126.119 | 32.5216 | -0.6534 | 5 | 3 |
96,434 | 2.26214 | 1.54959 | 1.09714 | 2.8739 | 71.68 | -0.2446 | -0.0257 | 0.2188 | 1,140.4784 | 0.158818 | -460.174222 | -460.165428 | -460.164484 | -460.2088 | 32.087 | CC1OCOCC1C=O | CC1OCOCC1C=O | true | CCC1CCCCC1C | C1COCOC1 | 130.143 | 30.92 | 0.1943 | 3 | 0 |
2,543 | 3.4465 | 1.88323 | 1.32009 | 3.9073 | 61.17 | -0.2432 | -0.0154 | 0.2278 | 923.7441 | 0.145728 | -346.861463 | -346.852687 | -346.851743 | -346.895032 | 29.935 | CCC(CO)C=O | CCC(C=O)CO | false | CCC(CC)CC | 102.133 | 26.9308 | 0.2038 | 2 | 1 | |
91,809 | 2.63091 | 1.46166 | 1.20136 | 2.3817 | 77.48 | -0.2494 | 0.0744 | 0.3238 | 1,141.6638 | 0.182092 | -424.231018 | -424.222021 | -424.221077 | -424.264478 | 34.965 | CC1CC2OC2(C)C1O | CC1CC2OC2(C)C1O | true | CC1CC2CC2(C)C1C | C1CC2OC2C1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
20,182 | 3.13331 | 2.49043 | 1.88441 | 0.1666 | 76.91 | -0.2432 | 0.0863 | 0.3294 | 807.4718 | 0.181605 | -311.856953 | -311.850708 | -311.849764 | -311.886853 | 26.661 | C1C2C3CCCC1C23 | C1CC2CC3C(C1)C23 | false | C1CC2CC3C(C1)C23 | C1CC2CC3C(C1)C23 | 108.184 | 32.428 | 2.0524 | 0 | 0 |
46,085 | 4.44797 | 1.00825 | 0.86417 | 2.0297 | 76.43 | -0.2568 | -0.0713 | 0.1855 | 1,268.3435 | 0.125692 | -400.799834 | -400.792024 | -400.79108 | -400.832584 | 29.18 | O=C1CCC(C=C1)C#N | N#CC1C=CC(=O)CC1 | false | CCC1CCC(C)CC1 | O=C1C=CCCC1 | 121.139 | 32.484 | 1.04528 | 2 | 0 |
52,663 | 2.46713 | 0.9832 | 0.83259 | 2.1667 | 77.16 | -0.2655 | 0.0188 | 0.2843 | 1,449.0796 | 0.13406 | -417.984633 | -417.974077 | -417.973133 | -418.021792 | 36.181 | CC#CC(O)C(N)C#N | CC#CC(O)C(N)C#N | true | CCCC(C)C(C)CC | 124.143 | 33.0452 | -0.77852 | 3 | 2 | |
63,310 | 2.56935 | 1.5288 | 1.26278 | 4.3305 | 75.77 | -0.2309 | 0.0237 | 0.2546 | 1,077.4439 | 0.159912 | -419.232284 | -419.22384 | -419.222896 | -419.264847 | 33.203 | CC1(C)NC(=O)C2NC12 | CC1(C)NC(=O)C2NC21 | false | CC1CC(C)(C)C2CC12 | O=C1NCC2NC12 | 126.159 | 32.9334 | -0.7648 | 2 | 2 |
59,558 | 3.17204 | 1.20179 | 1.04161 | 1.5468 | 84.76 | -0.242 | 0.0854 | 0.3273 | 1,271.0992 | 0.206814 | -388.278992 | -388.270295 | -388.269351 | -388.312225 | 34.46 | CC(C)C1CC2CC1O2 | CC(C)C1CC2CC1O2 | true | CC(C)C1CC2CC1C2 | C1CC2CC1O2 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
34,029 | 3.44305 | 1.31251 | 1.09952 | 2.2671 | 74.73 | -0.2566 | 0.0192 | 0.2757 | 1,108.7158 | 0.135648 | -421.773938 | -421.766067 | -421.765123 | -421.806191 | 30.56 | C#CC12CCOCC1O2 | C#CC12CCOCC1O2 | true | CCC12CCCCC1C2 | C1CC2OC2CO1 | 124.139 | 31.873 | 0.1775 | 2 | 0 |
44,242 | 3.01769 | 1.55165 | 1.25678 | 1.7118 | 66.93 | -0.2386 | -0.0456 | 0.193 | 984.0159 | 0.113634 | -453.941123 | -453.933824 | -453.93288 | -453.973237 | 27.65 | N=C1NC2C1OCC2=O | N=C1NC2C(=O)COC12 | false | CC1CC2C(C)CCC12 | N=C1NC2C(=O)COC12 | 126.115 | 29.3974 | -1.09663 | 3 | 2 |
36,832 | 5.74247 | 0.56773 | 0.54098 | 1.9251 | 86.9 | -0.2457 | 0.0296 | 0.2753 | 2,046.1689 | 0.157996 | -385.820847 | -385.81146 | -385.810515 | -385.858312 | 33.248 | C(C#CC1CO1)C1CC1 | C(#CC1CO1)CC1CC1 | false | C(CC1CC1)CC1CC1 | C(#CC1CO1)CC1CC1 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
66,761 | 2.81388 | 2.16595 | 1.55451 | 5.0602 | 63.34 | -0.2405 | -0.0176 | 0.2229 | 831.1547 | 0.101097 | -436.595985 | -436.589499 | -436.588555 | -436.626651 | 26.038 | OC12C3C4C3N(C14)C2=O | O=C1N2C3C4C3C1(O)C42 | false | CC1C2C3C4C3C1(C)C24 | O=C1C2C3C4C2N1C34 | 123.111 | 26.3518 | -1.4299 | 2 | 1 |
27,105 | 3.01101 | 1.39252 | 1.01093 | 3.7964 | 70.49 | -0.2247 | -0.0138 | 0.2108 | 1,121.9706 | 0.11302 | -454.003045 | -453.994763 | -453.993818 | -454.036886 | 29.184 | CC1=C(NC=O)OC=N1 | Cc1ncoc1NC=O | false | CCCC1CCCC1C | c1cocn1 | 126.115 | 30.9267 | 0.55132 | 3 | 1 |
66,352 | 2.28415 | 1.39149 | 1.2906 | 1.0936 | 83.61 | -0.2432 | 0.0543 | 0.2975 | 1,143.933 | 0.18263 | -387.071409 | -387.062502 | -387.061558 | -387.104285 | 35.265 | CC1(CCOCC1)C#C | C#CC1(C)CCOCC1 | false | CCC1(C)CCCCC1 | C1CCOCC1 | 124.183 | 36.993 | 1.4363 | 1 | 0 |
35,743 | 3.00399 | 1.31363 | 1.15525 | 5.0108 | 68.19 | -0.2812 | 0.0126 | 0.2938 | 1,085.2934 | 0.124465 | -437.872291 | -437.864408 | -437.863464 | -437.905575 | 28.995 | N#CC1CC2(CO2)CO1 | N#CC1CC2(CO1)CO2 | false | CCC1CCC2(CC2)C1 | C1CC2(CO1)CO2 | 125.127 | 28.653 | 0.06788 | 3 | 0 |
130,064 | 4.24573 | 1.02601 | 0.90858 | 2.4222 | 65.61 | -0.2482 | -0.0376 | 0.2107 | 1,222.3941 | 0.091077 | -445.09734 | -445.08955 | -445.088605 | -445.130621 | 27.577 | NC1=NN(CC#N)N=N1 | N#CCn1nnc(N)n1 | false | CCCC1CCC(C)C1 | c1nn[nH]n1 | 124.107 | 27.8424 | -1.22112 | 6 | 1 |
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