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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
45,909 | 2.84418 | 1.47455 | 1.0346 | 3.2925 | 64.53 | -0.2584 | -0.107 | 0.1514 | 1,078.1374 | 0.100229 | -473.850747 | -473.842947 | -473.842003 | -473.883859 | 28.276 | N=C1CC(=O)C(=O)CO1 | N=C1CC(=O)C(=O)CO1 | true | CC1CCC(C)C(C)C1 | N=C1CC(=O)C(=O)CO1 | 127.099 | 28.3097 | -0.47783 | 4 | 1 |
41,072 | 4.0989 | 1.88298 | 1.68691 | 1.2727 | 70.23 | -0.2209 | 0.0599 | 0.2808 | 814.9634 | 0.126311 | -400.594974 | -400.589337 | -400.588393 | -400.624589 | 24.516 | C1OC23C4C5C2C(C13)N45 | C1OC23C1C1C2C2C3N12 | false | C1CC23C1C1C4C(C42)C13 | C1OC23C1C1C2C2C3N12 | 121.139 | 28.866 | -0.55 | 2 | 0 |
18,009 | 5.36188 | 1.51117 | 1.35463 | 2.4807 | 64.42 | -0.2518 | 0.0057 | 0.2575 | 926.3052 | 0.11877 | -399.755953 | -399.748763 | -399.747819 | -399.787862 | 25.682 | CN=C1OC2COC12 | CN=C1OC2COC12 | true | CCC1CC2CCC12 | N=C1OC2COC12 | 113.116 | 27.972 | -0.1877 | 3 | 0 |
78,032 | 2.39726 | 1.43496 | 1.26866 | 1.9923 | 77.81 | -0.2339 | 0.0635 | 0.2975 | 1,128.9366 | 0.182349 | -424.221017 | -424.211879 | -424.210935 | -424.254067 | 35.786 | CC1CCC2(O)C(O)C12 | CC1CCC2(O)C(O)C12 | true | CC1CCC2(C)C(C)C12 | C1CC2CC2C1 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
108,056 | 2.6045 | 1.5299 | 1.12652 | 1.4022 | 83.14 | -0.2343 | 0.0763 | 0.3106 | 1,149.778 | 0.18237 | -387.039366 | -387.030636 | -387.029692 | -387.072494 | 33.989 | CC12CC3CC1(CO)C23 | CC12CC3CC1(CO)C32 | false | CCC12CC3CC1(C)C32 | C1C2CC3C1C23 | 124.183 | 33.8398 | 1.0248 | 1 | 1 |
102,634 | 1.88815 | 1.12155 | 0.75212 | 9.9717 | 75.66 | -0.1932 | -0.0092 | 0.1841 | 1,490.8949 | 0.167052 | -477.364061 | -477.353667 | -477.352723 | -477.400511 | 36.746 | [NH3+]CC(CO)CC([O-])=O | [NH3+]CC(CO)CC(=O)[O-] | false | CCC(CC)CC(C)C | 133.147 | 27.9549 | -3.0232 | 3 | 2 | |
13,932 | 3.17628 | 1.72379 | 1.42704 | 0.1045 | 81.79 | -0.2644 | 0.0865 | 0.3509 | 1,006.6512 | 0.201057 | -313.056163 | -313.048012 | -313.047067 | -313.088395 | 31.968 | CC1CCC11CCC1 | CC1CCC12CCC2 | false | CC1CCC12CCC2 | C1CC2(C1)CCC2 | 110.2 | 34.682 | 2.5866 | 0 | 0 |
501 | 15.05755 | 1.57467 | 1.51807 | 2.1434 | 45.71 | -0.2626 | -0.0461 | 0.2165 | 741.954 | 0.082446 | -322.42132 | -322.414586 | -322.413642 | -322.453432 | 21.086 | N=COCC=O | N=COCC=O | true | CCCCCC | 87.078 | 20.7997 | -0.19103 | 3 | 1 | |
71,510 | 3.18705 | 1.56598 | 1.41473 | 2.5552 | 64.44 | -0.2519 | -0.0111 | 0.2408 | 938.3761 | 0.112274 | -457.737894 | -457.730996 | -457.730052 | -457.769115 | 27.103 | CC12OC3C1OC(=O)C23 | CC12OC3C1OC(=O)C32 | false | CC1CC2C3CC2(C)C13 | O=C1OC2C3OC2C13 | 126.111 | 26.648 | -0.3009 | 3 | 0 |
32,474 | 5.01562 | 0.90828 | 0.79792 | 4.115 | 79.03 | -0.1784 | 0.0452 | 0.2235 | 1,456.0237 | 0.147377 | -435.270481 | -435.260892 | -435.259948 | -435.305624 | 33.851 | CNC1=COC(N1)=NC | CN=c1[nH]c(NC)co1 | false | CCC1CCC(CC)C1 | N=c1[nH]cco1 | 127.147 | 34.0924 | 0.1799 | 3 | 2 |
43,781 | 4.0017 | 1.2147 | 1.09377 | 2.322 | 73.62 | -0.2567 | -0.0272 | 0.2296 | 1,087.1368 | 0.125978 | -400.773797 | -400.766613 | -400.765669 | -400.805463 | 28.152 | O=C1CC2(CC1C2)C#N | N#CC12CC(=O)C(C1)C2 | false | CCC12CC(C)C(C1)C2 | O=C1CC2CC1C2 | 121.139 | 30.394 | 0.87918 | 2 | 0 |
33,024 | 4.47839 | 0.84916 | 0.7607 | 1.3416 | 85.58 | -0.2398 | 0.0022 | 0.242 | 1,498.8156 | 0.161264 | -385.95551 | -385.947041 | -385.946097 | -385.989506 | 31.618 | OCCC1=CC=CC=C1 | OCCc1ccccc1 | false | CCCC1CCCCC1 | c1ccccc1 | 122.167 | 37.2318 | 1.2214 | 1 | 1 |
35,851 | 3.40388 | 1.17797 | 0.91655 | 2.0378 | 74.12 | -0.2616 | -0.0044 | 0.2572 | 1,216.3044 | 0.137913 | -418.024851 | -418.01673 | -418.015786 | -418.058115 | 29.737 | N#CC1CCN=COC1 | N#CC1CCN=COC1 | true | CCC1CCCCCC1 | C1=NCCCCO1 | 124.143 | 33.031 | 0.57478 | 3 | 0 |
54,514 | 3.40864 | 1.40838 | 1.13187 | 2.5486 | 69.84 | -0.2469 | -0.0086 | 0.2383 | 1,064.9108 | 0.124788 | -437.910824 | -437.903104 | -437.90216 | -437.94305 | 29.952 | NC(=O)C12OC1CC=C2 | NC(=O)C12C=CCC1O2 | false | CC(C)C12CCCC1C2 | C1=CC2OC2C1 | 125.127 | 30.5554 | -0.4308 | 2 | 1 |
31,545 | 3.33251 | 1.13073 | 0.86333 | 2.7867 | 70.28 | -0.1663 | 0.0466 | 0.2129 | 1,293.8965 | 0.122665 | -475.025641 | -475.016096 | -475.015152 | -475.060408 | 33.745 | CNC1=CC(O)=C(O)O1 | CNc1cc(O)c(O)o1 | false | CCC1CC(C)C(C)C1 | c1ccoc1 | 129.115 | 31.5843 | 0.7325 | 4 | 3 |
106,463 | 3.07722 | 1.34439 | 1.16825 | 0.2624 | 89.56 | -0.2294 | 0.0246 | 0.2539 | 1,181.6083 | 0.207766 | -351.162207 | -351.153928 | -351.152983 | -351.194649 | 33.933 | CCC12CC(C1)C=CC2 | CCC12CC=CC(C1)C2 | false | CCC12CCCC(C1)C2 | C1=CC2CC(C1)C2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
42,201 | 3.24267 | 1.32513 | 1.03812 | 5.3895 | 72.49 | -0.2822 | -0.0834 | 0.1987 | 1,114.7429 | 0.112653 | -416.78502 | -416.777057 | -416.776113 | -416.818155 | 28.918 | O=C(C#N)C12CCC1N2 | N#CC(=O)C12CCC1N2 | false | CCC(C)C12CCC1C2 | C1CC2NC12 | 122.127 | 29.5087 | -0.41652 | 3 | 1 |
115,296 | 3.92872 | 0.96834 | 0.81012 | 2.4973 | 81.61 | -0.2399 | 0.0222 | 0.2621 | 1,445.4253 | 0.18273 | -424.238264 | -424.229084 | -424.22814 | -424.272089 | 34.747 | CC1=CCC(CO)OC1 | CC1=CCC(CO)OC1 | true | CCC1CCC(C)CC1 | C1=CCOCC1 | 128.171 | 35.1998 | 0.7139 | 2 | 1 |
38,391 | 4.38945 | 1.2409 | 1.20132 | 3.1955 | 76.02 | -0.2192 | 0.0725 | 0.2917 | 1,075.5377 | 0.148673 | -401.84109 | -401.833986 | -401.833042 | -401.872609 | 28.529 | C1OC2C1C21CC2NC12 | C1OC2C1C21CC2NC21 | false | C1C2CC3(C12)C1CCC13 | C1OC2C1C21CC2NC21 | 123.155 | 30.9917 | -0.2545 | 2 | 1 |
109,446 | 2.37176 | 1.35778 | 0.95416 | 1.8501 | 76.09 | -0.2422 | -0.0287 | 0.2135 | 1,258.5162 | 0.156823 | -423.014781 | -423.005724 | -423.00478 | -423.048993 | 33.492 | CCC1C(=O)CC11CO1 | CCC1C(=O)CC12CO2 | false | CCC1C(C)CC12CC2 | O=C1CC2(CO2)C1 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
5,639 | 3.11737 | 1.91797 | 1.31391 | 4.115 | 73.83 | -0.21 | 0.0355 | 0.2455 | 969.0236 | 0.155161 | -344.033343 | -344.025221 | -344.024276 | -344.066095 | 29.499 | CCN1C=NC=C1C | CCn1cncc1C | false | CCC1CCCC1C | c1c[nH]cn1 | 110.16 | 32.638 | 1.21142 | 2 | 0 |
112,154 | 3.26409 | 1.12542 | 0.89143 | 2.0365 | 77.5 | -0.2458 | -0.029 | 0.2168 | 1,305.1378 | 0.147573 | -439.115752 | -439.106874 | -439.105929 | -439.149573 | 32.723 | CC1=CC(CO)OC1=N | CC1=CC(CO)OC1=N | true | CCC1CC(C)C(C)C1 | N=C1C=CCO1 | 127.143 | 33.4425 | 0.30107 | 3 | 2 |
125,652 | 3.12472 | 1.53436 | 1.05589 | 2.8651 | 79.03 | -0.19 | 0.0303 | 0.2203 | 1,127.5879 | 0.15127 | -398.144416 | -398.136477 | -398.135533 | -398.176954 | 30.038 | CC1=NNC2=C1NCC2 | Cc1n[nH]c2c1NCC2 | false | CC1CCC2CCCC12 | c1n[nH]c2c1NCC2 | 123.159 | 35.5184 | 0.68612 | 2 | 2 |
127,996 | 2.80237 | 1.39438 | 0.93651 | 0.775 | 69.01 | -0.2466 | -0.056 | 0.1905 | 1,171.6095 | 0.100128 | -470.006566 | -469.998225 | -469.997281 | -470.040954 | 28.38 | CN=C1ON=CN1C=O | CN=c1oncn1C=O | false | CCC1CCCC1CC | N=c1[nH]cno1 | 127.103 | 28.1285 | -0.9551 | 5 | 0 |
90,538 | 4.52636 | 1.06043 | 0.96721 | 1.558 | 72.74 | -0.2573 | 0.0031 | 0.2604 | 1,198.369 | 0.137706 | -417.976412 | -417.968684 | -417.96774 | -418.008949 | 29.723 | OC1CC2C(NC12)C#N | N#CC1NC2C(O)CC12 | false | CCC1CC2C(C)CC12 | C1CC2NCC12 | 124.143 | 30.4385 | -0.76882 | 3 | 2 |
35,765 | 3.06832 | 1.46822 | 1.30557 | 6.1424 | 74.74 | -0.2293 | 0.0277 | 0.2569 | 1,021.5774 | 0.151858 | -398.104114 | -398.0968 | -398.095856 | -398.135876 | 29.063 | N#CC1NCC2CC1N2 | N#CC1NCC2CC1N2 | true | CCC1CCC2CC1C2 | C1NCC2CC1N2 | 123.159 | 32.7324 | -0.78772 | 3 | 2 |
124,761 | 4.26787 | 0.92807 | 0.90569 | 2.2787 | 75.42 | -0.256 | -0.0086 | 0.2474 | 1,375.9621 | 0.146314 | -439.092099 | -439.08284 | -439.081895 | -439.126645 | 33.454 | CC(O)C1=CC(C)=NO1 | Cc1cc(C(C)O)on1 | false | CC1CCC(C(C)C)C1 | c1cnoc1 | 127.143 | 31.8738 | 1.03632 | 3 | 1 |
94,159 | 2.24523 | 1.47563 | 1.19682 | 5.4951 | 74.62 | -0.2467 | 0.0246 | 0.2713 | 1,133.3395 | 0.17146 | -440.311513 | -440.302345 | -440.301401 | -440.345046 | 35.128 | CC1(CCC1[NH3+])C([O-])=O | CC1(C(=O)[O-])CCC1[NH3+] | false | CC(C)C1(C)CCC1C | C1CCC1 | 129.159 | 29.0241 | -1.8531 | 2 | 1 |
2,689 | 12.40115 | 0.82705 | 0.79067 | 1.1704 | 70.21 | -0.2435 | 0.0616 | 0.305 | 1,445.316 | 0.145821 | -309.687078 | -309.677815 | -309.67687 | -309.72287 | 30.057 | COCCC#CC | CC#CCCOC | false | CCCCCCC | 98.145 | 29.943 | 1.0462 | 1 | 0 | |
18,715 | 2.91123 | 2.04888 | 1.39814 | 0.207 | 80.88 | -0.2596 | 0.081 | 0.3406 | 980.1638 | 0.203198 | -313.082339 | -313.074683 | -313.073739 | -313.113787 | 31.029 | CC1CCCC2CC12 | CC1CCCC2CC12 | true | CC1CCCC2CC12 | C1CCC2CC2C1 | 110.2 | 34.612 | 2.4425 | 0 | 0 |
47,896 | 2.61633 | 1.45751 | 1.03889 | 3.2716 | 79.57 | -0.2362 | -0.0568 | 0.1794 | 1,163.5588 | 0.160675 | -423.035748 | -423.027535 | -423.026591 | -423.06894 | 31.283 | O=C1COCCCC=C1 | O=C1C=CCCCOC1 | false | CC1CCCCCCC1 | O=C1C=CCCCOC1 | 126.155 | 34.2 | 0.9221 | 2 | 0 |
121,346 | 2.52188 | 1.00098 | 0.79816 | 2.6737 | 81.69 | -0.2415 | 0.0788 | 0.3203 | 1,513.5905 | 0.205877 | -425.432405 | -425.422388 | -425.421443 | -425.468088 | 36.722 | CC1CCOC1CCO | CC1CCOC1CCO | true | CCCC1CCCC1C | C1CCOC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
83,109 | 2.52239 | 1.8847 | 1.36988 | 2.9892 | 65.47 | -0.2267 | -0.0427 | 0.184 | 927.987 | 0.11333 | -453.943945 | -453.936248 | -453.935304 | -453.976614 | 28.389 | OC1C2NC=NC2C1=O | O=C1C(O)C2NC=NC12 | false | CC1C(C)C2CCCC12 | O=C1CC2NC=NC12 | 126.115 | 30.2175 | -1.7013 | 4 | 2 |
72,084 | 2.87205 | 1.82324 | 1.67692 | 1.2195 | 78.84 | -0.2207 | 0.0163 | 0.2371 | 923.3635 | 0.161852 | -385.903264 | -385.896381 | -385.895437 | -385.933941 | 29.255 | CC12OC3CC1C2C=C3 | CC12OC3C=CC1C2C3 | false | CC12CC3CCC1C2C3 | C1=CC2C3CC1OC23 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
37,084 | 2.12275 | 2.04999 | 1.31392 | 1.659 | 79.66 | -0.2476 | 0.0816 | 0.3293 | 1,026.6982 | 0.159022 | -385.818905 | -385.811226 | -385.810282 | -385.850795 | 30.957 | C1CC11C2CC2C11CO1 | C1C2C1C1(CO1)C21CC1 | false | C1C2C1C1(CC1)C21CC1 | C1C2C1C1(CO1)C21CC1 | 122.167 | 31.947 | 1.1853 | 1 | 0 |
56,221 | 3.7505 | 0.88546 | 0.75886 | 8.4204 | 73.94 | -0.2323 | 0.01 | 0.2422 | 1,488.5398 | 0.158595 | -456.402098 | -456.392094 | -456.39115 | -456.438209 | 35.101 | CC(=[NH2+])NCCC([O-])=O | CC(=[NH2+])NCCC(=O)[O-] | false | CC(C)CCCC(C)C | 130.147 | 30.2331 | -3.1065 | 2 | 2 | |
133,485 | 2.76043 | 0.97257 | 0.84175 | 1.263 | 62.53 | -0.2562 | 0.0365 | 0.2927 | 1,372.1928 | 0.107447 | -548.287234 | -548.277377 | -548.276433 | -548.32425 | 33.627 | CC#CC(N)C(F)(F)F | CC#CC(N)C(F)(F)F | true | CCCC(C)C(C)(C)C | 137.104 | 27.4804 | 0.8993 | 1 | 1 | |
114,262 | 3.14241 | 1.35007 | 1.17319 | 1.1923 | 88.09 | -0.2024 | 0.08 | 0.2824 | 1,167.7033 | 0.194418 | -367.077991 | -367.069773 | -367.068829 | -367.110666 | 33.25 | CCC1CC23CC(C2)N13 | CCC1CC23CC(C2)N13 | true | CCC1CC23CC(C2)C13 | C1CC23CC(C2)N13 | 123.199 | 36.288 | 1.3855 | 1 | 0 |
80,706 | 2.10654 | 1.61238 | 1.45181 | 3.0032 | 68.34 | -0.2383 | -0.0158 | 0.2225 | 1,010.5671 | 0.133507 | -458.927568 | -458.918747 | -458.917803 | -458.961139 | 32.681 | OC1C2CC(C=O)C12O | O=CC1CC2C(O)C12O | false | CCC1CC2C(C)C12C | C1CC2CC12 | 128.127 | 28.6176 | -1.073 | 3 | 2 |
30,910 | 1.95552 | 1.73631 | 0.99044 | 3.1189 | 83.23 | -0.1791 | 0.0367 | 0.2158 | 1,236.4357 | 0.171918 | -399.373263 | -399.363465 | -399.36252 | -399.408124 | 35.271 | CCC1=C(N)N=CN1C | CCc1c(N)ncn1C | false | CCC1C(C)CCC1C | c1c[nH]cn1 | 125.175 | 36.9984 | 0.5647 | 3 | 1 |
52,727 | 5.03762 | 0.58272 | 0.54695 | 4.3425 | 82.89 | -0.2578 | 0.0068 | 0.2645 | 1,998.9825 | 0.155732 | -423.030208 | -423.019203 | -423.018259 | -423.069684 | 36.431 | CC#CC(C)COC=O | CC#CC(C)COC=O | true | CCCCC(C)CCC | 126.155 | 34.63 | 0.8188 | 2 | 0 | |
75,839 | 2.53047 | 1.72603 | 1.21982 | 3.8464 | 75.67 | -0.222 | 0.0571 | 0.2791 | 1,063.1793 | 0.159989 | -419.246657 | -419.237969 | -419.237025 | -419.279582 | 33.101 | CN1C(=O)NC2CC12C | CN1C(=O)NC2CC21C | false | CC1CC2CC2(C)C1C | O=C1NC2CC2N1 | 126.159 | 33.1047 | 0.1724 | 1 | 1 |
49,474 | 2.23843 | 1.60284 | 1.09634 | 3.2707 | 71.95 | -0.2367 | -0.0223 | 0.2144 | 1,085.0888 | 0.110305 | -420.543523 | -420.535467 | -420.534523 | -420.57655 | 29.842 | O=CC1C2OC(C#C)C12 | C#CC1OC2C(C=O)C12 | false | CCC1CC2C(CC)C12 | C1OC2CC12 | 122.123 | 30.538 | -0.1681 | 2 | 0 |
95,000 | 2.83657 | 1.62394 | 1.31156 | 2.2205 | 80.69 | -0.228 | 0.0679 | 0.2958 | 1,050.6114 | 0.184865 | -387.040864 | -387.033446 | -387.032502 | -387.072376 | 30.666 | CC1CCC2C3OC2C13 | CC1CCC2C3OC2C13 | true | CC1CCC2C3CC2C13 | C1CC2C3OC2C3C1 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
57,977 | 3.57068 | 0.76136 | 0.71688 | 3.0744 | 83.24 | -0.2454 | 0.0247 | 0.27 | 1,665.1859 | 0.168109 | -403.153922 | -403.143126 | -403.142182 | -403.191213 | 38.218 | CC(C)C(=O)NCC#C | C#CCNC(=O)C(C)C | false | CCCCC(C)C(C)C | 125.171 | 36.6807 | 0.3918 | 1 | 1 | |
37,090 | 2.17052 | 2.0132 | 1.31436 | 2.0242 | 75.74 | -0.2411 | 0.0644 | 0.3055 | 1,008.262 | 0.147376 | -401.853086 | -401.845488 | -401.844544 | -401.885001 | 30.264 | C1CC11C2OC2C11CN1 | C1CC12C1OC1C21CN1 | false | C1C2C1C1(CC1)C21CC1 | C1CC12C1OC1C21CN1 | 123.155 | 31.0617 | -0.1104 | 2 | 1 |
122,215 | 3.2688 | 0.70557 | 0.64637 | 2.9626 | 85.95 | -0.2437 | 0.0683 | 0.312 | 1,857.3516 | 0.216957 | -405.529069 | -405.518515 | -405.517571 | -405.565348 | 38.858 | CCCCC1(CO)CN1 | CCCCC1(CO)CN1 | true | CCCCC1(CC)CC1 | C1CN1 | 129.203 | 37.3445 | 0.5109 | 2 | 2 |
101,877 | 3.42675 | 0.6187 | 0.54378 | 1.668 | 89.34 | -0.2512 | 0.0608 | 0.312 | 2,064.594 | 0.201979 | -388.256741 | -388.245262 | -388.244318 | -388.294505 | 40.543 | COC(C)CCCC#C | C#CCCCC(C)OC | false | CCCCCC(C)CC | 126.199 | 39.155 | 1.8248 | 1 | 0 | |
90,224 | 2.50823 | 1.65409 | 1.50876 | 1.6575 | 80.83 | -0.2268 | 0.0611 | 0.2879 | 1,029.7013 | 0.182713 | -387.018931 | -387.010867 | -387.009923 | -387.051154 | 32.448 | CC1CC23CCC12OC3 | CC1CC23CCC12OC3 | true | CC1CC23CCC12CC3 | C1CC23CCC12CO3 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
105,996 | 2.72122 | 1.68249 | 1.27406 | 2.023 | 72.16 | -0.2139 | 0.0697 | 0.2836 | 1,018.6181 | 0.133623 | -421.688583 | -421.680593 | -421.679649 | -421.720969 | 31.002 | COC12C3C4C3C1(O)C24 | COC12C3C4C3C1(O)C42 | false | CCC12C3C4C3C1(C)C42 | C12C3C1C1C2C31 | 124.139 | 28.6498 | -0.3781 | 2 | 1 |
126,475 | 1.97636 | 1.73413 | 0.98613 | 2.406 | 78.86 | -0.2445 | -0.0254 | 0.2191 | 1,175.8671 | 0.123309 | -400.723077 | -400.714554 | -400.71361 | -400.756648 | 31.304 | CCC1=NOC=C1C#C | C#Cc1conc1CC | false | CCC1CCCC1CC | c1cnoc1 | 121.139 | 33.816 | 1.2183 | 2 | 0 |
21,601 | 3.63062 | 2.00265 | 1.29231 | 5.2876 | 59.58 | -0.2423 | -0.0591 | 0.1832 | 840.2177 | 0.07341 | -393.574864 | -393.568177 | -393.567233 | -393.60579 | 24.254 | NC1=CON=C1C#N | N#Cc1nocc1N | false | CCC1CCCC1C | c1cnoc1 | 109.088 | 25.6304 | 0.12848 | 4 | 1 |
27,057 | 3.08309 | 1.36537 | 0.96611 | 3.0586 | 74.9 | -0.2041 | 0.0113 | 0.2154 | 1,160.2322 | 0.126287 | -434.139358 | -434.13108 | -434.130135 | -434.173107 | 30.061 | CC1=C(NC=O)N=CN1 | Cc1[nH]cnc1NC=O | false | CCCC1CCCC1C | c1c[nH]cn1 | 125.131 | 33.0114 | 0.28642 | 2 | 2 |
49,868 | 2.39379 | 1.4756 | 0.99749 | 2.0712 | 69.02 | -0.264 | -0.0435 | 0.2205 | 1,136.0456 | 0.113231 | -454.012612 | -454.004646 | -454.003702 | -454.046163 | 28.836 | N=C1CC(C=O)C(=O)N1 | N=C1CC(C=O)C(=O)N1 | true | CCC1CC(C)CC1C | N=C1CCC(=O)N1 | 126.115 | 30.0404 | -0.70133 | 3 | 2 |
9,024 | 4.61834 | 0.93541 | 0.80227 | 5.3708 | 74.16 | -0.2731 | -0.0507 | 0.2225 | 1,315.0369 | 0.082709 | -340.31723 | -340.308903 | -340.307959 | -340.350451 | 28.999 | NC(C#C)C#CC#N | C#CC(N)C#CC#N | false | CCCCC(C)CC | 104.112 | 30.1974 | -0.52612 | 2 | 1 | |
97,837 | 4.07985 | 0.68418 | 0.61559 | 3.3811 | 76.84 | -0.2452 | -0.0339 | 0.2114 | 1,758.2802 | 0.122463 | -437.829719 | -437.820358 | -437.819414 | -437.866026 | 32.311 | OCC#CC1NCC1=O | O=C1CNC1C#CCO | false | CCCCC1CCC1C | O=C1CNC1 | 125.127 | 31.6595 | -1.477 | 3 | 2 |
10,371 | 2.41245 | 2.22763 | 1.395 | 3.1185 | 63.97 | -0.2785 | -0.0043 | 0.2741 | 877.3078 | 0.09411 | -361.406121 | -361.398401 | -361.397457 | -361.439111 | 27.013 | C#CC1(COC1)C#N | C#CC1(C#N)COC1 | false | CCC1(CC)CCC1 | C1COC1 | 107.112 | 27.698 | 0.15978 | 2 | 0 |
27,450 | 2.6323 | 1.78303 | 1.18402 | 4.035 | 69.34 | -0.2396 | -0.0858 | 0.1538 | 978.0443 | 0.091057 | -448.964421 | -448.957084 | -448.95614 | -448.996237 | 27.32 | NC1=NC(=O)C=NC=N1 | Nc1ncncc(=O)n1 | false | CC1CCCCC(C)C1 | O=c1cncncn1 | 124.103 | 30.5094 | -1.186 | 5 | 1 |
996 | 3.96414 | 3.23238 | 1.8133 | 1.725 | 63.78 | -0.1817 | 0.0545 | 0.2363 | 691.1415 | 0.12689 | -304.72746 | -304.720443 | -304.719499 | -304.758236 | 25.772 | CN1C=CC=C1N | Cn1cccc1N | false | CC1CCCC1C | c1cc[nH]c1 | 96.133 | 29.8254 | 0.6073 | 2 | 1 |
85,437 | 2.50549 | 1.43849 | 1.12059 | 3.0533 | 74.73 | -0.2416 | -0.0203 | 0.2213 | 1,138.8617 | 0.158026 | -423.043401 | -423.034868 | -423.033924 | -423.076783 | 32.571 | CC1CC(=O)CC11CO1 | CC1CC(=O)CC12CO2 | false | CC1CC(C)C2(CC2)C1 | O=C1CCC2(CO2)C1 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
27,365 | 2.00348 | 1.94867 | 0.99437 | 4.5514 | 77.54 | -0.2169 | -0.0227 | 0.1943 | 1,146.1074 | 0.126647 | -430.320023 | -430.311712 | -430.310768 | -430.352884 | 31.253 | CC1=NC(=N)[NH+]=C(N)[N-]1 | Cc1nc(=N)[nH+]c(N)[n-]1 | false | CC1CC(C)CC(C)C1 | N=c1nc[n-]c[nH+]1 | 125.135 | 29.1168 | -1.77701 | 3 | 2 |
47,172 | 2.51089 | 2.01242 | 1.16493 | 4.6461 | 71.81 | -0.2241 | 0.0022 | 0.2263 | 1,007.2308 | 0.126522 | -437.916369 | -437.909181 | -437.908236 | -437.948132 | 27.406 | O=C1OCC=C2CCN12 | O=C1OCC=C2CCN12 | true | CC1CCCC2CCC12 | O=C1OCC=C2CCN12 | 125.127 | 30.754 | 0.7262 | 2 | 0 |
16,590 | 3.33834 | 1.88018 | 1.54296 | 2.8352 | 58.15 | -0.2401 | -0.0171 | 0.223 | 831.9012 | 0.105952 | -419.647709 | -419.640269 | -419.639325 | -419.679536 | 27.477 | OC1C2C1C(=O)C2O | O=C1C(O)C2C(O)C12 | false | CC1C(C)C2C(C)C12 | O=C1CC2CC12 | 114.1 | 24.0006 | -1.4631 | 3 | 2 |
124,223 | 4.80031 | 0.95036 | 0.93466 | 2.743 | 71.58 | -0.2491 | 0.008 | 0.2572 | 1,286.831 | 0.125237 | -434.086749 | -434.07841 | -434.077466 | -434.121606 | 29.88 | CC(=N)OC1=CNN=C1 | CC(=N)Oc1cn[nH]c1 | false | CC(C)CC1CCCC1 | c1cn[nH]c1 | 125.131 | 32.6164 | 0.78567 | 3 | 2 |
69,295 | 3.10649 | 1.37363 | 1.07255 | 2.062 | 77.19 | -0.2402 | -0.0279 | 0.2123 | 1,120.6993 | 0.121858 | -400.689047 | -400.680415 | -400.679471 | -400.722305 | 31.964 | CC12CN1C(C#C)C2=O | C#CC1C(=O)C2(C)CN12 | false | CCC1C(C)C2(C)CC12 | O=C1CN2CC12 | 121.139 | 32.739 | -0.3548 | 2 | 0 |
105,539 | 2.25922 | 1.48685 | 1.1187 | 1.898 | 71.28 | -0.2529 | 0.0673 | 0.3203 | 1,154.335 | 0.157492 | -460.092721 | -460.083634 | -460.08269 | -460.127349 | 32.537 | COC1(COC1)C1CO1 | COC1(C2CO2)COC1 | false | CCC1(C2CC2)CCC1 | C1OCC1C1CO1 | 130.143 | 30.299 | -0.1994 | 3 | 0 |
41,225 | 3.21195 | 1.87238 | 1.51736 | 1.5037 | 71.71 | -0.1988 | -0.0284 | 0.1704 | 873.5296 | 0.126842 | -437.810987 | -437.804477 | -437.803533 | -437.841494 | 26.922 | C1OC2C11NC22COC12 | C1OC2C13NC21COC31 | false | C1CC23CC4(CCC24)C13 | C1OC2C13NC21COC31 | 125.127 | 28.0777 | -1.1216 | 3 | 1 |
76,211 | 2.08445 | 1.42351 | 1.22218 | 1.5474 | 88.39 | -0.2359 | 0.0722 | 0.3081 | 1,253.1247 | 0.225293 | -389.505744 | -389.494775 | -389.493831 | -389.54056 | 42.133 | CC1C(C)(C)OC1(C)C | CC1C(C)(C)OC1(C)C | true | CC1C(C)(C)CC1(C)C | C1COC1 | 128.215 | 38.407 | 2.2099 | 1 | 0 |
42,321 | 3.43179 | 1.1521 | 1.03222 | 3.8871 | 69.82 | -0.2692 | -0.0881 | 0.1812 | 1,167.431 | 0.124316 | -437.90655 | -437.898079 | -437.897135 | -437.940915 | 29.597 | O=C(C#N)C1CCCO1 | N#CC(=O)C1CCCO1 | false | CCC(C)C1CCCC1 | C1CCOC1 | 125.127 | 29.594 | 0.25808 | 3 | 0 |
42,578 | 3.12615 | 2.21106 | 1.71471 | 3.5167 | 67.56 | -0.2414 | -0.0178 | 0.2236 | 794.3704 | 0.115545 | -416.746703 | -416.740976 | -416.740032 | -416.776643 | 23.902 | O=C1C2C3C4C(CN14)N23 | O=C1C2C3C4C(CN14)N23 | true | CC1C2CC3C2C2C1C32 | O=C1C2C3C4C(CN14)N23 | 122.127 | 28.704 | -1.3542 | 2 | 0 |
79,700 | 2.57199 | 1.62402 | 1.26809 | 0.3237 | 88.91 | -0.2446 | 0.0894 | 0.334 | 1,122.9426 | 0.207929 | -351.110383 | -351.102188 | -351.101244 | -351.142478 | 33.861 | CC1C2C3CC3C1C2C | CC1C2C(C)C1C1CC12 | false | CC1C2C(C)C1C1CC12 | C1C2CC1C1CC21 | 122.211 | 36.905 | 2.1543 | 0 | 0 |
17,212 | 4.3134 | 1.79883 | 1.56046 | 2.3043 | 71.21 | -0.213 | 0.0642 | 0.2772 | 868.496 | 0.155769 | -343.904609 | -343.897788 | -343.896844 | -343.935754 | 26.816 | C1NC11CN2CCC12 | C1CN2CC3(CN3)C12 | false | C1CC2C1CC21CC1 | C1CN2CC3(CN3)C12 | 110.16 | 30.7117 | -0.5837 | 2 | 1 |
57,037 | 3.31276 | 1.09891 | 1.02423 | 2.012 | 68.04 | -0.2617 | -0.0411 | 0.2206 | 1,181.6515 | 0.109384 | -457.709015 | -457.700213 | -457.699268 | -457.743019 | 31.734 | OC(C#C)C1OCC1=O | C#CC(O)C1OCC1=O | false | CCC(C)C1CCC1C | O=C1COC1 | 126.111 | 29.5868 | -1.0516 | 3 | 1 |
118,630 | 1.67434 | 1.08412 | 0.70781 | 3.7604 | 78.37 | -0.2475 | -0.0355 | 0.212 | 1,613.7461 | 0.168234 | -440.320051 | -440.30953 | -440.308586 | -440.357408 | 35.842 | CCCN(CC=O)C=O | CCCN(C=O)CC=O | false | CCCC(CC)CCC | 129.159 | 33.992 | 0.0537 | 2 | 0 | |
24,714 | 3.85403 | 1.54648 | 1.32301 | 1.9746 | 82.58 | -0.1975 | 0.0441 | 0.2416 | 994.1696 | 0.151165 | -364.799908 | -364.793198 | -364.792254 | -364.831104 | 27.281 | C1CC2C1N1C=CC=C21 | c1cc2n(c1)C1CCC21 | false | C1CC2C(C1)C1CCC21 | c1cc2n(c1)C1CCC21 | 119.167 | 35.444 | 1.9202 | 1 | 0 |
27,750 | 3.94614 | 1.23319 | 0.94051 | 6.5989 | 71.76 | -0.2042 | -0.0343 | 0.1699 | 1,149.3978 | 0.102607 | -470.072229 | -470.064402 | -470.063458 | -470.104336 | 29.337 | NC1=NC(O)=C(N1)C=O | Nc1nc(O)c(C=O)[nH]1 | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 127.103 | 30.0524 | -0.49 | 4 | 3 |
102,886 | 2.93499 | 0.78473 | 0.64108 | 4.383 | 83.26 | -0.2488 | 0.0109 | 0.2597 | 1,707.8584 | 0.156995 | -382.034827 | -382.024359 | -382.023414 | -382.07124 | 36.862 | CCC(NCC#N)C#C | C#CC(CC)NCC#N | false | CCCCC(CC)CC | 122.171 | 36.5277 | 0.51138 | 2 | 1 | |
77,900 | 2.07702 | 1.54587 | 1.36702 | 1.8775 | 78.28 | -0.2462 | 0.0679 | 0.3142 | 1,112.0943 | 0.181192 | -424.197893 | -424.18819 | -424.187246 | -424.231628 | 36.93 | CC1C2C(O)C(O)C12C | CC1C2C(O)C(O)C12C | true | CC1C(C)C2(C)C(C)C12 | C1CC2CC12 | 128.171 | 32.7746 | -0.006 | 2 | 2 |
12,998 | 2.8183 | 2.7262 | 1.65721 | 3.2482 | 57.28 | -0.2619 | 0.0005 | 0.2624 | 765.825 | 0.1077 | -419.702062 | -419.69532 | -419.694376 | -419.732806 | 25.602 | OC12CC1COC2=O | O=C1OCC2CC12O | false | CC1CCC2CC12C | O=C1OCC2CC12 | 114.1 | 24.0158 | -0.7058 | 3 | 1 |
73,186 | 2.45785 | 1.4625 | 1.34137 | 2.4569 | 73.92 | -0.2408 | 0.0152 | 0.256 | 1,046.9528 | 0.133799 | -421.750848 | -421.742326 | -421.741382 | -421.784062 | 32.342 | OC12CCC1OC2C#C | C#CC1OC2CCC12O | false | CCC1CC2CCC12C | C1CC2OCC12 | 124.139 | 31.6778 | -0.0881 | 2 | 1 |
70,678 | 2.85162 | 1.58847 | 1.20822 | 1.9892 | 75.83 | -0.2432 | 0.0148 | 0.258 | 1,064.7636 | 0.160871 | -419.185869 | -419.177639 | -419.176694 | -419.218541 | 31.402 | CC12CN=COCC1N2 | CC12CN=COCC1N2 | true | CC12CCCCCC1C2 | C1=NCC2NC2CO1 | 126.159 | 34.6397 | -0.2246 | 3 | 1 |
132,863 | 3.06436 | 1.44758 | 0.98917 | 4.1628 | 65.35 | -0.2509 | -0.0798 | 0.1711 | 1,097.3435 | 0.088097 | -497.89895 | -497.891458 | -497.890513 | -497.931178 | 27.476 | CC1=COC(=O)C(F)=N1 | Cc1coc(=O)c(F)n1 | false | CC1CCC(C)C(C)C1 | O=c1cncco1 | 129.09 | 27.468 | 0.48232 | 3 | 0 |
40,049 | 3.10296 | 1.51883 | 1.41645 | 1.4029 | 80.51 | -0.2487 | 0.0863 | 0.335 | 1,032.7167 | 0.185946 | -387.094455 | -387.08723 | -387.086286 | -387.125918 | 30.181 | C1CC11CC2CCC1O2 | C1CC2OC1CC21CC1 | false | C1CC2CC1CC21CC1 | C1CC2OC1CC21CC1 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
80,185 | 2.35394 | 1.71088 | 1.44227 | 3.0366 | 67.16 | -0.2674 | -0.0042 | 0.2632 | 979.8071 | 0.136196 | -458.985441 | -458.977398 | -458.976453 | -459.018002 | 30.503 | CC1C2OC(=O)C(O)C12 | CC1C2OC(=O)C(O)C12 | true | CC1CC2C(C)C2C1C | O=C1CC2CC2O1 | 128.127 | 28.5408 | -0.4614 | 3 | 1 |
81,341 | 2.57342 | 1.3494 | 1.11621 | 0.153 | 92.92 | -0.2014 | 0.0337 | 0.2351 | 1,255.196 | 0.205533 | -351.142529 | -351.13324 | -351.132296 | -351.175902 | 36.137 | CC1C2CC1C(C)=C2C | CC1=C(C)C2CC1C2C | false | CC1C(C)C2CC1C2C | C1=CC2CC1C2 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
13,522 | 3.31159 | 1.58175 | 1.31205 | 3.5624 | 68.99 | -0.2238 | 0.0333 | 0.2571 | 994.7132 | 0.154172 | -381.134961 | -381.126504 | -381.12556 | -381.168063 | 30.906 | CN1CCC1C(N)=O | CN1CCC1C(N)=O | true | CC(C)C1CCC1C | C1CNC1 | 114.148 | 30.2294 | -0.8242 | 2 | 1 |
14,715 | 10.04727 | 0.62175 | 0.59203 | 1.5472 | 84.58 | -0.2437 | -0.0222 | 0.2216 | 1,828.0324 | 0.12712 | -346.538665 | -346.529315 | -346.528371 | -346.573424 | 32.165 | CCOCC#CC#C | C#CC#CCOCC | false | CCCCCCCC | 108.14 | 33.102 | 0.6595 | 1 | 0 | |
67,672 | 2.56881 | 1.91887 | 1.41585 | 3.9205 | 75.26 | -0.2372 | 0.0047 | 0.2419 | 970.4104 | 0.149223 | -401.950647 | -401.943115 | -401.942171 | -401.982479 | 29.348 | CC12C3CCN(C13)C2=O | CC12C(=O)N3CCC1C32 | false | CC1C2CCC3C2C13C | O=C1C2C3CCN1C32 | 123.155 | 31.715 | 0.237 | 1 | 0 |
94,696 | 3.22439 | 1.35345 | 1.17823 | 1.2509 | 85.21 | -0.2329 | 0.085 | 0.3179 | 1,174.4984 | 0.206873 | -388.293082 | -388.284559 | -388.283615 | -388.325384 | 34.828 | CC1COC2(C)CC1C2 | CC1COC2(C)CC1C2 | true | CC1CCC2(C)CC1C2 | C1CC2CC(C2)O1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
78,786 | 2.6943 | 1.77815 | 1.34627 | 4.0349 | 68.07 | -0.2432 | 0.0028 | 0.246 | 957.548 | 0.123036 | -437.840298 | -437.832288 | -437.831344 | -437.872581 | 30.263 | CC12C3C(C1O)N3C2=O | CC12C(=O)N3C(C1O)C32 | false | CC1C2C3C(C)C1(C)C23 | O=C1C2CC3C2N13 | 125.127 | 28.5358 | -1.0398 | 2 | 1 |
96,491 | 2.56763 | 1.5083 | 1.06921 | 1.8451 | 76.37 | -0.2512 | 0.0057 | 0.2569 | 1,164.6352 | 0.172135 | -440.282306 | -440.273832 | -440.272888 | -440.315148 | 32.402 | CC1COCOC=NC1 | CC1CN=COCOC1 | false | CC1CCCCCCC1 | C1=NCCCOCO1 | 129.159 | 34.427 | 0.6551 | 3 | 0 |
89,753 | 2.41578 | 1.52793 | 1.1332 | 1.3596 | 82.81 | -0.2494 | 0.0783 | 0.3277 | 1,156.6424 | 0.181934 | -387.048057 | -387.039326 | -387.038382 | -387.081296 | 34.611 | OC1CC2(CC2)C11CC1 | OC1CC2(CC2)C12CC2 | false | CC1CC2(CC2)C12CC2 | C1CC12CCC21CC1 | 124.183 | 33.9578 | 1.3114 | 1 | 1 |
23,100 | 2.29742 | 1.37939 | 1.01178 | 4.0861 | 75.67 | -0.2619 | -0.0169 | 0.245 | 1,189.5412 | 0.136704 | -417.998556 | -417.990123 | -417.989178 | -418.032062 | 31.276 | ON=C1CCCC1C#N | N#CC1CCCC1=NO | false | CCC1CCCC1CC | N=C1CCCC1 | 124.143 | 32.1755 | 1.14028 | 3 | 1 |
58,179 | 2.71331 | 1.08326 | 0.91656 | 2.8111 | 78.28 | -0.2471 | -0.0703 | 0.1769 | 1,356.3057 | 0.16803 | -440.319181 | -440.3085 | -440.307555 | -440.356072 | 37.154 | CC(C)N(C)C(=O)C=O | CC(C)N(C)C(=O)C=O | true | CCC(C)C(C)C(C)C | 129.159 | 33.97 | 0.0521 | 2 | 0 | |
115,234 | 3.73014 | 0.97687 | 0.82044 | 1.2026 | 75.71 | -0.226 | -0.024 | 0.2019 | 1,383.9248 | 0.172617 | -440.303545 | -440.294865 | -440.293921 | -440.337181 | 33.027 | OCC1CCC(=O)CN1 | O=C1CCC(CO)NC1 | false | CCC1CCC(C)CC1 | O=C1CCCNC1 | 129.159 | 33.1175 | -0.7002 | 3 | 2 |
20,443 | 6.26151 | 1.46386 | 1.29543 | 4.2419 | 65.18 | -0.2455 | -0.0136 | 0.2319 | 916.9722 | 0.109139 | -378.684136 | -378.677667 | -378.676723 | -378.715425 | 23.773 | C1NC1C1=CC=NO1 | c1cc(C2CN2)on1 | false | C1CCC(C2CC2)C1 | c1cc(C2CN2)on1 | 110.116 | 27.2467 | 0.3189 | 3 | 1 |
115,322 | 2.805 | 1.28542 | 1.00004 | 0.9635 | 71.99 | -0.2293 | -0.0333 | 0.1961 | 1,233.0844 | 0.15753 | -460.169674 | -460.160297 | -460.159353 | -460.204337 | 33.597 | COC1COC(C)C1=O | COC1COC(C)C1=O | true | CCC1CCC(C)C1C | O=C1CCOC1 | 130.143 | 31.218 | -0.0108 | 3 | 0 |
78,724 | 3.65376 | 1.25542 | 1.20041 | 0.603 | 84.95 | -0.2053 | 0.0396 | 0.245 | 1,105.9331 | 0.146965 | -364.708086 | -364.700175 | -364.699231 | -364.740133 | 31.603 | CN1C2C3C1CC23C#C | C#CC12CC3C1C2N3C | false | CCC12CC3C(C)C1C32 | C1C2NC3C1C23 | 119.167 | 34.712 | 0.3221 | 1 | 0 |
108,295 | 3.08664 | 1.30925 | 1.07671 | 3.8662 | 71.99 | -0.2396 | -0.0021 | 0.2374 | 1,135.6142 | 0.147294 | -439.069229 | -439.060771 | -439.059827 | -439.102577 | 31.583 | OCC12CCN1C(=O)C2 | O=C1CC2(CO)CCN12 | false | CCC12CCC1C(C)C2 | O=C1CC2CCN12 | 127.143 | 30.7638 | -0.6465 | 2 | 1 |
65,394 | 3.00529 | 1.1254 | 1.03366 | 3.2074 | 73.72 | -0.2535 | -0.0024 | 0.2511 | 1,218.6782 | 0.145632 | -439.055091 | -439.046082 | -439.045138 | -439.089232 | 32.534 | CC1(CN1C=O)C1CO1 | CC1(C2CO2)CN1C=O | false | CCC1CC1(C)C1CC1 | C1NC1C1CO1 | 127.143 | 30.915 | -0.3841 | 2 | 0 |
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