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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
126,243 | 2.49803 | 1.28632 | 0.907 | 4.4015 | 76.86 | -0.2096 | -0.0272 | 0.1824 | 1,312.5425 | 0.146843 | -435.24523 | -435.235839 | -435.234895 | -435.2808 | 32.9 | CCC1=C(NC)N=NO1 | CCc1onnc1NC | false | CCC1CCCC1CC | c1conn1 | 127.147 | 33.2227 | 0.6737 | 4 | 1 |
24,893 | 3.41629 | 1.31305 | 0.94849 | 4.485 | 81.64 | -0.2354 | -0.078 | 0.1574 | 1,138.4429 | 0.089017 | -419.453033 | -419.445703 | -419.444759 | -419.484992 | 27.704 | O=C1OC(=CC=C1)C#C | C#Cc1cccc(=O)o1 | false | CCC1CCCC(C)C1 | O=c1cccco1 | 120.107 | 32.913 | 0.6211 | 2 | 0 |
90,271 | 2.49751 | 1.46078 | 1.15927 | 1.4172 | 86.45 | -0.221 | 0.0214 | 0.2424 | 1,164.8927 | 0.183071 | -387.0804 | -387.071793 | -387.070848 | -387.113361 | 33.767 | CC1=C2CC(O)C2CC1 | CC1=C2CC(O)C2CC1 | true | CC1CC2C(C)CCC12 | C1=C2CCC2CC1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
98,983 | 5.08817 | 0.7022 | 0.62615 | 4.6409 | 74.76 | -0.2385 | -0.0205 | 0.218 | 1,787.3735 | 0.157373 | -456.400394 | -456.389501 | -456.388557 | -456.438744 | 36.555 | CCC(=O)NC(=O)CN | CCC(=O)NC(=O)CN | true | CCC(C)CC(C)CC | 130.147 | 32.4951 | -1.0021 | 3 | 2 | |
72,273 | 2.80567 | 1.86485 | 1.63983 | 0.5429 | 69.87 | -0.2195 | 0.0779 | 0.2974 | 890.8772 | 0.150448 | -439.038412 | -439.031725 | -439.03078 | -439.068932 | 28.448 | OC12CC3OCC1NC23 | OC12CC3OCC1NC32 | false | CC12CC3CCC1CC32 | C1OC2CC3C1NC23 | 127.143 | 30.0185 | -1.1396 | 3 | 2 |
40,367 | 3.2962 | 1.37519 | 1.21976 | 1.3355 | 82.97 | -0.213 | 0.072 | 0.285 | 1,106.8766 | 0.17159 | -365.90913 | -365.901461 | -365.900517 | -365.941294 | 31.241 | C1CC1C12CC1C1CN21 | C1CC1C12CC1C1CN12 | false | C1CC1C12CC1C1CC12 | C1CC1C12CC1C1CN12 | 121.183 | 34.056 | 0.8529 | 1 | 0 |
8,333 | 5.55137 | 1.18985 | 1.18526 | 2.0283 | 74.85 | -0.2412 | 0.0704 | 0.3116 | 1,108.7034 | 0.177088 | -348.975562 | -348.967512 | -348.966568 | -349.008498 | 30.166 | CC1CC2(COC2)C1 | CC1CC2(COC2)C1 | true | CC1CC2(CCC2)C1 | C1CC2(C1)COC2 | 112.172 | 31.65 | 1.4329 | 1 | 0 |
107,992 | 2.82531 | 1.5729 | 1.34693 | 1.5684 | 78.6 | -0.2381 | 0.0866 | 0.3246 | 1,050.1717 | 0.172607 | -403.085821 | -403.078008 | -403.077064 | -403.118254 | 30.463 | COC12CN3C1CCC23 | COC12CN3C1CCC32 | false | CCC12CC3C1CCC32 | C1CC2C3CN2C13 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
30,483 | 3.09042 | 1.41312 | 0.97555 | 4.886 | 69.7 | -0.2598 | -0.0586 | 0.2011 | 1,133.2099 | 0.101705 | -470.064604 | -470.05655 | -470.055606 | -470.098402 | 28.088 | CN=C1NC=NC(=O)O1 | CN=c1[nH]cnc(=O)o1 | false | CCC1CCCC(C)C1 | N=c1[nH]cnc(=O)o1 | 127.103 | 28.6107 | -1.1066 | 4 | 1 |
26,207 | 3.85157 | 1.11225 | 0.88017 | 1.4583 | 81 | -0.1885 | 0.039 | 0.2274 | 1,346.585 | 0.158788 | -419.245045 | -419.235453 | -419.234509 | -419.279682 | 33.98 | CN(C)C1=NC(C)=CO1 | Cc1coc(N(C)C)n1 | false | CC1CCC(C(C)C)C1 | c1cocn1 | 126.159 | 35.567 | 1.04902 | 3 | 0 |
118,723 | 2.4114 | 1.3874 | 1.05509 | 1.4102 | 78.92 | -0.2247 | 0.0735 | 0.2981 | 1,241.2531 | 0.180551 | -424.174629 | -424.165219 | -424.164275 | -424.208954 | 35.059 | CCOC1(C)C2COC12 | CCOC1(C)C2COC21 | false | CCCC1(C)C2CCC21 | C1OC2CC12 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
39,557 | 4.06107 | 1.72395 | 1.57766 | 1.6725 | 72.23 | -0.2268 | -0.0003 | 0.2265 | 856.7684 | 0.128172 | -400.730196 | -400.724413 | -400.723468 | -400.759973 | 24.783 | O1C=NC2C3C=CC2C13 | C1=CC2C3N=COC2C13 | false | C1CC2C3CCC2C3C1 | C1=CC2C3N=COC2C13 | 121.139 | 33.273 | 0.5979 | 2 | 0 |
86,344 | 1.96571 | 1.57285 | 0.97205 | 1.6878 | 77.95 | -0.2473 | 0.0621 | 0.3094 | 1,249.558 | 0.181775 | -424.191856 | -424.18234 | -424.181396 | -424.226727 | 35.786 | OC1CC(O)C1C1CC1 | OC1CC(O)C1C1CC1 | true | CC1CC(C)C1C1CC1 | C1CC(C2CC2)C1 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
68,155 | 2.6809 | 1.79818 | 1.28759 | 4.3085 | 66.01 | -0.2265 | -0.0846 | 0.1418 | 966.6954 | 0.111316 | -457.760871 | -457.753138 | -457.752194 | -457.793066 | 28.987 | CC12CC(O1)C(=O)C2=O | CC12CC(O1)C(=O)C2=O | true | CC1C2CC(C)(C2)C1C | O=C1C(=O)C2CC1O2 | 126.111 | 27.909 | -0.3142 | 3 | 0 |
12,351 | 2.75448 | 1.94699 | 1.45625 | 0.2201 | 82.42 | -0.2346 | 0.0336 | 0.2682 | 988.245 | 0.201678 | -313.097988 | -313.089685 | -313.088741 | -313.13001 | 32.731 | CC1CC=CCC1C | CC1CC=CCC1C | true | CC1CCCCC1C | C1=CCCCC1 | 110.2 | 36.702 | 2.6086 | 0 | 0 |
59,008 | 3.66022 | 1.0359 | 0.87432 | 3.7542 | 82.92 | -0.2258 | 0.0032 | 0.2289 | 1,377.6716 | 0.171217 | -399.370244 | -399.360812 | -399.359868 | -399.404822 | 34.841 | CC(C)C1=NCC(=N)N1 | CC(C)C1=NCC(=N)N1 | true | CC1CCC(C(C)C)C1 | N=C1CN=CN1 | 125.175 | 38.0024 | 0.62137 | 2 | 2 |
89,076 | 5.17298 | 0.55253 | 0.52548 | 0.9355 | 93.1 | -0.2544 | 0.0589 | 0.3134 | 2,136.3263 | 0.203687 | -351.116985 | -351.106351 | -351.105406 | -351.153532 | 38.911 | CC1CC1CCCC#C | C#CCCCC1CC1C | false | CCCCCC1CC1C | C1CC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
44,053 | 2.68176 | 1.72163 | 1.56908 | 2.3863 | 67.94 | -0.2286 | -0.0353 | 0.1933 | 915.2483 | 0.123944 | -437.796949 | -437.789663 | -437.788718 | -437.828619 | 28.457 | O=C1CC23CNC12CO3 | O=C1CC23CNC12CO3 | true | CC1CC23CCC12CC3 | O=C1CC23CNC12CO3 | 125.127 | 29.0407 | -0.9298 | 3 | 1 |
111,774 | 3.29808 | 1.02327 | 0.89594 | 2.8769 | 71.77 | -0.2345 | 0.0639 | 0.2983 | 1,327.5112 | 0.158128 | -460.09732 | -460.087985 | -460.087041 | -460.131979 | 33.939 | OCC1C2OCC12CO | OCC1C2OCC12CO | true | CCC1C2CCC12CC | C1OC2CC12 | 130.143 | 29.8346 | -1.014 | 3 | 2 |
133,825 | 4.10989 | 1.83963 | 1.69685 | 1.0427 | 81.7 | -0.195 | -0.0467 | 0.1483 | 848.5506 | 0.135983 | -347.359915 | -347.353493 | -347.352549 | -347.390122 | 27.206 | CC12C3C1C1=CC2C3=C1 | CC12C3C=C4C=C3C1C42 | false | CC12C3CC4CC3C1C42 | C1=C2C=C3C1C1C2C31 | 116.163 | 34.743 | 1.7485 | 0 | 0 |
81,499 | 3.57821 | 1.27116 | 1.06555 | 1.668 | 86.94 | -0.2258 | 0.0331 | 0.2589 | 1,189.6727 | 0.169361 | -365.894686 | -365.885655 | -365.884711 | -365.927861 | 35.154 | CC1C2CN1C2(C)C#C | C#CC1(C)C2CN1C2C | false | CCC1(C)C2CC1C2C | C1C2CN1C2 | 121.183 | 36.896 | 0.7122 | 1 | 0 |
4,805 | 4.98871 | 1.31203 | 1.06225 | 2.5467 | 64.71 | -0.1939 | 0.0213 | 0.2152 | 1,062.6667 | 0.119542 | -399.811999 | -399.804188 | -399.803244 | -399.844429 | 28.678 | NC1=COC(CO)=C1 | Nc1coc(CO)c1 | false | CCC1CCC(C)C1 | c1ccoc1 | 113.116 | 29.0432 | 0.3541 | 3 | 2 |
976 | 3.76313 | 3.54653 | 1.84847 | 1.5706 | 52.49 | -0.1975 | 0.0211 | 0.2186 | 638.8503 | 0.092357 | -356.716094 | -356.709739 | -356.708794 | -356.746043 | 23.293 | NC1=C(N)N=CO1 | Nc1ncoc1N | false | CC1CCCC1C | c1cocn1 | 99.093 | 25.3278 | -0.161 | 4 | 2 |
132,607 | 3.14307 | 1.37964 | 0.96021 | 2.0373 | 74.53 | -0.1897 | -0.0026 | 0.1871 | 1,133.65 | 0.114296 | -458.16332 | -458.155579 | -458.154635 | -458.195097 | 30.782 | NC1=CC=C(F)C(N)=N1 | Nc1ccc(F)c(N)n1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 127.122 | 33.0198 | 0.3851 | 3 | 2 |
120,147 | 2.95724 | 0.98788 | 0.87979 | 2.6469 | 83.17 | -0.2269 | 0.0725 | 0.2993 | 1,447.6849 | 0.193579 | -404.283244 | -404.273661 | -404.272716 | -404.318307 | 35.174 | COCC1C2C(C)CN12 | COCC1C2C(C)CN12 | true | CCCC1C2CC(C)C12 | C1CN2CC12 | 127.187 | 35.322 | 0.3353 | 2 | 0 |
42,387 | 3.67165 | 0.96348 | 0.83957 | 2.3438 | 61.09 | -0.339 | -0.1125 | 0.2266 | 1,263.4939 | 0.052204 | -467.622038 | -467.613719 | -467.612774 | -467.656715 | 27.294 | N=C(OC(=O)C#N)C#N | N#CC(=N)OC(=O)C#N | false | CCC(C)CC(C)CC | 123.071 | 25.0447 | -0.44597 | 5 | 1 | |
28,576 | 4.81821 | 1.07848 | 0.92716 | 1.6609 | 77.74 | -0.2079 | 0.0189 | 0.2268 | 1,270.1256 | 0.136825 | -418.018129 | -418.010048 | -418.009104 | -418.051394 | 29.565 | CC1=CN=C(O1)N1CC1 | Cc1cnc(N2CC2)o1 | false | CC1CCC(C2CC2)C1 | c1coc(N2CC2)n1 | 124.143 | 33.453 | 0.80302 | 3 | 0 |
16,612 | 3.01387 | 2.11447 | 1.38297 | 1.9419 | 74.03 | -0.2242 | 0.0145 | 0.2387 | 932.7744 | 0.153162 | -347.807459 | -347.799617 | -347.798673 | -347.839296 | 29.657 | CC1=C(C)C2OC2C1 | CC1=C(C)C2OC2C1 | true | CC1CC2CC2C1C | C1=CC2OC2C1 | 110.156 | 31.652 | 1.4939 | 1 | 0 |
122,066 | 1.94318 | 0.98141 | 0.7383 | 5.2725 | 80.38 | -0.2564 | 0.0219 | 0.2782 | 1,610.0708 | 0.18174 | -420.407291 | -420.396682 | -420.395737 | -420.444067 | 37.449 | CCC(NCCO)C#N | CCC(C#N)NCCO | false | CCCCC(CC)CC | 128.175 | 34.7805 | -0.12952 | 3 | 2 | |
91,694 | 3.00026 | 1.26387 | 1.08808 | 3.9699 | 68.74 | -0.2407 | -0.023 | 0.2177 | 1,129.1124 | 0.135823 | -458.939217 | -458.931366 | -458.930422 | -458.97182 | 29.79 | OC1CC2OC1C2C=O | O=CC1C2CC(O)C1O2 | false | CCC1C2CC(C)C1C2 | C1CC2CC1O2 | 128.127 | 28.8388 | -0.6665 | 3 | 1 |
71,708 | 2.31537 | 2.09773 | 1.78567 | 2.3697 | 73.79 | -0.2259 | 0.0656 | 0.2915 | 891.4874 | 0.147471 | -401.86853 | -401.861 | -401.860056 | -401.899962 | 30.314 | CC12C3CC1(O)C1C3N21 | CC12C3CC1(O)C1C3N12 | false | CC12CC3C4C1C4C32C | C1C2C3C1C1C2N31 | 123.155 | 30.8768 | -0.4239 | 2 | 1 |
19,706 | 5.42651 | 1.72527 | 1.58055 | 1.5932 | 71.06 | -0.2334 | 0.1003 | 0.3336 | 860.7888 | 0.155877 | -347.760463 | -347.754107 | -347.753163 | -347.790568 | 25.998 | CC1C2C3COC2C13 | CC1C2C3COC2C13 | true | CC1C2C3CCC2C13 | C1OC2C3CC2C13 | 110.156 | 29.374 | 0.8971 | 1 | 0 |
65,346 | 3.97919 | 1.0008 | 0.91976 | 3.9818 | 77.53 | -0.2785 | 0.0322 | 0.3107 | 1,287.7576 | 0.146778 | -401.931019 | -401.922142 | -401.921198 | -401.964687 | 32.687 | CC1(CC1C1CO1)C#N | CC1(C#N)CC1C1CO1 | false | CCC1(C)CC1C1CC1 | C1CC1C1CO1 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
7,657 | 4.82716 | 1.28144 | 1.21455 | 16.5398 | 69.32 | -0.1511 | -0.0374 | 0.1138 | 1,021.3873 | 0.142938 | -400.937791 | -400.929734 | -400.92879 | -400.970767 | 29.406 | [NH3+]C1CC(C1)C([O-])=O | [NH3+]C1CC(C(=O)[O-])C1 | false | CC1CC(C(C)C)C1 | C1CCC1 | 115.132 | 24.4071 | -2.2432 | 2 | 1 |
96,843 | 3.64751 | 1.14637 | 0.88675 | 3.1383 | 73.69 | -0.2561 | 0.0026 | 0.2586 | 1,293.5742 | 0.135622 | -455.20587 | -455.196673 | -455.195729 | -455.240664 | 31.511 | CN=C1CN(C)C(=O)O1 | CN=C1CN(C)C(=O)O1 | true | CCC1CC(C)C(C)C1 | N=C1CNC(=O)O1 | 128.131 | 32.47 | 0.0967 | 3 | 0 |
87,330 | 1.87938 | 1.464 | 0.96059 | 3.1057 | 81.9 | -0.2515 | 0.0168 | 0.2682 | 1,278.2875 | 0.144364 | -401.89618 | -401.886402 | -401.885458 | -401.931174 | 35.373 | CC1CC1(OC=N)C#C | C#CC1(OC=N)CC1C | false | CCCC1(CC)CC1C | C1CC1 | 123.155 | 35.2137 | 1.02187 | 2 | 1 |
22,975 | 1.86756 | 1.41988 | 0.89255 | 0.6583 | 85.58 | -0.2356 | 0.0141 | 0.2497 | 1,377.2553 | 0.193442 | -404.303289 | -404.293447 | -404.292503 | -404.338439 | 36.658 | CCC(=NO)C1CCC1 | CCC(=NO)C1CCC1 | true | CCC(CC)C1CCC1 | C1CCC1 | 127.187 | 36.8535 | 2.0267 | 2 | 1 |
50,550 | 2.21843 | 1.31079 | 0.86288 | 4.1701 | 79.51 | -0.2417 | 0.0219 | 0.2636 | 1,314.013 | 0.146462 | -401.925691 | -401.916469 | -401.915525 | -401.960626 | 32.911 | O=CN1CCC1CC#C | C#CCC1CCN1C=O | false | CCCC1CCC1CC | C1CNC1 | 123.155 | 34.625 | 0.2404 | 1 | 0 |
119,058 | 1.70533 | 1.48119 | 0.91604 | 1.6142 | 82.3 | -0.2246 | 0.0711 | 0.2957 | 1,393.7357 | 0.202823 | -425.405676 | -425.394921 | -425.393976 | -425.441521 | 39.609 | CCOC1(CC)CC1O | CCOC1(CC)CC1O | true | CCCC1(CC)CC1C | C1CC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
114,448 | 4.55952 | 1.14631 | 1.07855 | 1.3492 | 82.36 | -0.2346 | 0.0987 | 0.3333 | 1,215.2781 | 0.184181 | -387.054577 | -387.046897 | -387.045953 | -387.086772 | 30.842 | CCC1OC2C3CC2C13 | CCC1OC2C3CC2C13 | true | CCC1CC2C3CC2C13 | C1OC2C3CC2C13 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
116,877 | 4.46822 | 0.56007 | 0.51422 | 4.1519 | 76.25 | -0.2706 | -0.0133 | 0.2573 | 2,074.5009 | 0.12114 | -437.833692 | -437.823325 | -437.822381 | -437.871315 | 34.337 | COCC#CC(O)C#N | COCC#CC(O)C#N | true | CCCCCC(C)CC | 125.127 | 31.2718 | -0.47932 | 3 | 1 | |
84,943 | 2.06439 | 1.70303 | 1.32188 | 3.4252 | 76.66 | -0.2319 | -0.0237 | 0.2082 | 1,064.4017 | 0.160212 | -423.047778 | -423.039297 | -423.038353 | -423.080647 | 32.567 | OC1C=CCCCC1=O | O=C1CCCC=CC1O | false | CC1CCCCCC1C | O=C1CC=CCCC1 | 126.155 | 34.0048 | 0.6565 | 2 | 1 |
18,264 | 4.09234 | 1.56098 | 1.29033 | 1.1251 | 74.59 | -0.2423 | 0.0834 | 0.3257 | 1,012.5586 | 0.178593 | -348.996268 | -348.988559 | -348.987614 | -349.028266 | 29.691 | COC1CCC2CC12 | COC1CCC2CC21 | false | CCC1CCC2CC12 | C1CC2CC2C1 | 112.172 | 31.628 | 1.4313 | 1 | 0 |
109,273 | 3.20239 | 1.26887 | 0.99266 | 1.7655 | 78.14 | -0.2108 | 0.0107 | 0.2216 | 1,224.061 | 0.160455 | -419.209491 | -419.200456 | -419.199512 | -419.243463 | 32.945 | COC1=NCC=CCN1 | COC1=NCC=CCN1 | true | CCC1CCCCCC1 | C1=CCNC=NC1 | 126.159 | 36.4537 | 0.1482 | 3 | 1 |
103,145 | 1.8843 | 1.48779 | 1.15496 | 2.7093 | 85.7 | -0.2313 | -0.0139 | 0.2174 | 1,250.9702 | 0.203157 | -388.314516 | -388.304023 | -388.303079 | -388.349658 | 38.947 | CCC1(C)C(C)CC1=O | CCC1(C)C(=O)CC1C | false | CCC1(C)C(C)CC1C | O=C1CCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
126,883 | 4.79151 | 0.97974 | 0.85755 | 0.6662 | 78.39 | -0.2427 | -0.0942 | 0.1484 | 1,334.3673 | 0.125481 | -430.219751 | -430.211559 | -430.210615 | -430.253778 | 29.18 | CCN=C1NN=NC=N1 | CCN=c1ncnn[nH]1 | false | CCCC1CCCCC1 | N=c1ncnn[nH]1 | 125.135 | 30.2817 | -0.8797 | 4 | 1 |
28,299 | 5.32638 | 1.32305 | 1.0612 | 2.6276 | 75.02 | -0.1709 | 0.0361 | 0.207 | 1,062.7491 | 0.116273 | -413.032649 | -413.025407 | -413.024463 | -413.063841 | 28.681 | NC1=CN2C=CNC2=N1 | Nc1cn2cc[nH]c2n1 | false | CC1CC2CCCC2C1 | c1cn2cc[nH]c2n1 | 122.131 | 33.9551 | 0.2446 | 3 | 2 |
24,076 | 7.29852 | 0.78809 | 0.71974 | 3.5099 | 69.27 | -0.2229 | 0.009 | 0.2319 | 1,452.1461 | 0.102402 | -432.900911 | -432.892999 | -432.892055 | -432.934755 | 27.87 | N#CCNC1=NC=CO1 | N#CCNc1ncco1 | false | CCCCC1CCCC1 | c1cocn1 | 123.115 | 30.6057 | 0.61008 | 4 | 1 |
26,289 | 3.68191 | 1.30749 | 0.97669 | 0.1896 | 85.91 | -0.2057 | -0.0238 | 0.1819 | 1,202.5121 | 0.149385 | -398.189283 | -398.180548 | -398.179604 | -398.223789 | 30.916 | CN(C)C1=NC=CC=N1 | CN(C)c1ncccn1 | false | CC(C)C1CCCCC1 | c1cncnc1 | 123.159 | 36.359 | 0.5426 | 3 | 0 |
14,327 | 4.31202 | 1.82542 | 1.54566 | 4.3348 | 63.75 | -0.264 | 0.0157 | 0.2797 | 839.9841 | 0.132443 | -383.781428 | -383.774924 | -383.773979 | -383.812527 | 24.93 | O=C1CC2CCC2O1 | O=C1CC2CCC2O1 | true | CC1CC2CCC2C1 | O=C1CC2CCC2O1 | 112.128 | 27.221 | 0.7119 | 2 | 0 |
77,329 | 2.52536 | 1.50523 | 1.15041 | 4.2767 | 69.6 | -0.2595 | 0.0106 | 0.2702 | 1,074.3299 | 0.126123 | -434.124762 | -434.116325 | -434.115381 | -434.158097 | 30.244 | CN1C(CNC1=O)C#N | CN1C(=O)NCC1C#N | false | CCC1CCC(C)C1C | O=C1NCCN1 | 125.131 | 30.5627 | -0.46642 | 2 | 1 |
31,827 | 4.99559 | 1.00728 | 0.84883 | 3.5459 | 85.4 | -0.2093 | -0.0266 | 0.1828 | 1,368.4265 | 0.148664 | -398.18582 | -398.176898 | -398.175953 | -398.220453 | 32.092 | CNC1=CN=C(C)N=C1 | CNc1cnc(C)nc1 | false | CCC1CCC(C)CC1 | c1cncnc1 | 123.159 | 36.3157 | 0.82672 | 3 | 1 |
72,648 | 2.08199 | 1.90597 | 1.63401 | 2.7303 | 75.1 | -0.2424 | 0.0187 | 0.2611 | 966.0772 | 0.158849 | -423.026085 | -423.017758 | -423.016814 | -423.058363 | 33.226 | OC12CCC1(O)C=CC2 | OC12C=CCC1(O)CC2 | false | CC12CCCC1(C)CC2 | C1=CC2CCC2C1 | 126.155 | 32.8906 | 0.2023 | 2 | 2 |
97,562 | 3.065 | 0.81243 | 0.66471 | 5.5612 | 77.85 | -0.2542 | 0.0138 | 0.268 | 1,667.3923 | 0.146154 | -439.086531 | -439.076158 | -439.075214 | -439.123944 | 35.799 | CC(C#CC[NH3+])C([O-])=O | CC(C#CC[NH3+])C(=O)[O-] | false | CCCCC(C)C(C)C | 127.143 | 29.7021 | -2.3823 | 2 | 1 | |
122,643 | 3.79576 | 0.68619 | 0.61978 | 2.0288 | 83.18 | -0.2416 | 0.0824 | 0.324 | 1,869.4829 | 0.204051 | -425.39872 | -425.388176 | -425.387232 | -425.435674 | 36.957 | COCCC1COC1C | COCCC1COC1C | true | CCCCC1CCC1C | C1COC1 | 130.187 | 35.397 | 1.0578 | 2 | 0 |
32,860 | 4.42076 | 0.89103 | 0.75197 | 1.968 | 79.76 | -0.1926 | 0.0582 | 0.2509 | 1,541.5252 | 0.159202 | -419.257965 | -419.248506 | -419.247562 | -419.292847 | 33.971 | CCOC1=NC(C)=CN1 | CCOc1nc(C)c[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 126.159 | 34.4937 | 1.11682 | 2 | 1 |
124,525 | 3.882 | 1.05325 | 0.87525 | 3.5976 | 73.55 | -0.229 | 0.0171 | 0.2461 | 1,326.85 | 0.148801 | -435.309997 | -435.301166 | -435.300222 | -435.34407 | 32.779 | CC(C)C1=NC(O)=NN1 | CC(C)c1nc(O)n[nH]1 | false | CC1CCC(C(C)C)C1 | c1nc[nH]n1 | 127.147 | 32.1365 | 0.6337 | 3 | 2 |
74,014 | 2.13757 | 1.86335 | 1.09129 | 3.9311 | 76.58 | -0.2352 | -0.0251 | 0.2101 | 1,100.6662 | 0.1351 | -421.808102 | -421.800037 | -421.799093 | -421.840919 | 30.083 | CC1=C2COC2C(=O)C1 | CC1=C2COC2C(=O)C1 | true | CC1CC(C)C2CCC12 | O=C1CC=C2COC12 | 124.139 | 32.064 | 0.6745 | 2 | 0 |
109,631 | 2.02785 | 1.31617 | 1.04432 | 3.8573 | 81.33 | -0.2535 | 0.0356 | 0.2892 | 1,270.6685 | 0.168594 | -403.146807 | -403.136415 | -403.135471 | -403.182022 | 36.881 | COC1C(C)C1(C)C#N | COC1C(C)C1(C)C#N | true | CCC1C(C)C1(C)CC | C1CC1 | 125.171 | 33.681 | 1.18098 | 2 | 0 |
130,744 | 3.21289 | 1.27292 | 1.02165 | 3.5631 | 59.92 | -0.269 | -0.0248 | 0.2442 | 1,089.1418 | 0.078525 | -468.841463 | -468.83404 | -468.833096 | -468.874683 | 25.665 | O=C1OC=NN1CC#N | N#CCn1ncoc1=O | false | CCCC1CCCC1C | O=c1[nH]nco1 | 125.087 | 26.376 | -0.64012 | 5 | 0 |
65,432 | 4.44901 | 0.80036 | 0.7533 | 2.14 | 76.84 | -0.2594 | -0.04 | 0.2194 | 1,498.9349 | 0.13125 | -421.784198 | -421.774341 | -421.773397 | -421.819807 | 34.7 | CC1(OC1CC#C)C=O | C#CCC1OC1(C)C=O | false | CCCC1CC1(C)CC | C1CO1 | 124.139 | 32.792 | 0.3661 | 2 | 0 |
3,692 | 7.1025 | 2.16253 | 1.69276 | 3.5228 | 55.94 | -0.262 | -0.0009 | 0.2611 | 725.9997 | 0.101749 | -340.669862 | -340.66319 | -340.662246 | -340.700439 | 23.23 | CC1=NN=C(C)O1 | Cc1nnc(C)o1 | false | CC1CCC(C)C1 | c1nnco1 | 98.105 | 23.772 | 0.68644 | 3 | 0 |
111,067 | 3.36756 | 1.08374 | 0.96201 | 2.6385 | 72.51 | -0.2432 | 0.0644 | 0.3076 | 1,283.9908 | 0.157421 | -460.075462 | -460.066401 | -460.065457 | -460.109712 | 33.271 | COC1C2CC1(CO)O2 | COC1C2CC1(CO)O2 | true | CCC1C2CC1(CC)C2 | C1C2CC1O2 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
133,085 | 3.74032 | 1.12113 | 0.86734 | 2.4803 | 72.04 | -0.2364 | -0.0265 | 0.2099 | 1,243.7809 | 0.113049 | -461.956144 | -461.948603 | -461.947659 | -461.988452 | 28.209 | COC1=CN=CC(F)=C1 | COc1cncc(F)c1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 127.118 | 30.747 | 1.2293 | 2 | 0 |
101,786 | 4.39458 | 0.6 | 0.56513 | 1.2548 | 83.47 | -0.2417 | -0.0064 | 0.2353 | 2,047.8773 | 0.201817 | -425.459088 | -425.447532 | -425.446587 | -425.497345 | 40.49 | CCC(O)CCC(C)=O | CCC(O)CCC(C)=O | true | CCC(C)CCC(C)C | 130.187 | 36.2128 | 1.1265 | 2 | 1 | |
11,712 | 5.75875 | 1.3831 | 1.25536 | 4.4932 | 71.41 | -0.2316 | 0.0164 | 0.248 | 973.0062 | 0.130945 | -342.751214 | -342.7438 | -342.742856 | -342.78271 | 27.73 | CN1CC2(CC12)C#N | CN1CC2(C#N)CC12 | false | CCC12CC(C)C1C2 | C1NC2CC12 | 108.144 | 29.081 | 0.21408 | 2 | 0 |
132,407 | 2.02685 | 1.95772 | 0.99584 | 2.197 | 50.68 | -0.3106 | -0.0483 | 0.2624 | 1,005.7183 | 0.055081 | -554.073411 | -554.067156 | -554.066212 | -554.104523 | 22.996 | OC1=NC(F)=NC(F)=N1 | Oc1nc(F)nc(F)n1 | false | CC1CC(C)CC(C)C1 | c1ncncn1 | 133.057 | 21.4078 | -0.1446 | 4 | 1 |
67,529 | 2.48373 | 1.8684 | 1.53063 | 5.5632 | 67.54 | -0.2439 | 0.0132 | 0.257 | 924.1387 | 0.124405 | -437.848596 | -437.841253 | -437.840309 | -437.88017 | 28.555 | CC12C3NC3C1OC2=O | CC12C(=O)OC1C1NC12 | false | CC1CC2C3CC3C12C | O=C1OC2C3NC3C12 | 125.127 | 28.6987 | -0.7279 | 3 | 1 |
48,991 | 3.2998 | 1.44776 | 1.2804 | 2.0039 | 67.45 | -0.2618 | -0.0398 | 0.222 | 998.9326 | 0.137371 | -458.973478 | -458.966262 | -458.965318 | -459.005382 | 27.831 | O=CC12COC(C1)OC2 | O=CC12COC(C1)OC2 | true | CCC12CCC(CC1)C2 | C1OC2CC1CO2 | 128.127 | 28.806 | -0.0517 | 3 | 0 |
9,337 | 7.49008 | 0.69998 | 0.65297 | 3.7757 | 72.43 | -0.2427 | -0.0071 | 0.2356 | 1,719.3704 | 0.17388 | -386.163129 | -386.152747 | -386.151802 | -386.200269 | 35.016 | CCC(=O)CCCO | CCC(=O)CCCO | true | CCCCC(C)CC | 116.16 | 31.6178 | 0.738 | 2 | 1 | |
103,949 | 3.58375 | 1.02204 | 0.95859 | 2.5106 | 83.06 | -0.2395 | 0.0799 | 0.3195 | 1,345.6976 | 0.192638 | -404.30381 | -404.294272 | -404.293328 | -404.33793 | 36.491 | COC1(C)CC2(CN2)C1 | COC1(C)CC2(CN2)C1 | true | CCC1(C)CC2(CC2)C1 | C1CC2(C1)CN2 | 127.187 | 35.3817 | 0.5273 | 2 | 1 |
25,814 | 4.11886 | 1.11713 | 0.88362 | 4.4508 | 71.21 | -0.2471 | -0.0361 | 0.211 | 1,249.5197 | 0.112552 | -454.025151 | -454.016352 | -454.015408 | -454.059446 | 30.547 | CC1=NC=C(O1)C(N)=O | Cc1ncc(C(N)=O)o1 | false | CC1CCC(C(C)C)C1 | c1cocn1 | 126.115 | 29.7579 | 0.08192 | 3 | 1 |
28,322 | 4.67629 | 1.19622 | 0.97595 | 2.5029 | 84.66 | -0.1659 | 0.0622 | 0.2281 | 1,227.847 | 0.162456 | -382.107708 | -382.099724 | -382.09878 | -382.140108 | 30.831 | CC1=CN2CCNC2=C1 | Cc1cc2n(c1)CCN2 | false | CC1CC2CCCC2C1 | c1cc2n(c1)CCN2 | 122.171 | 37.6587 | 1.22202 | 2 | 1 |
42,628 | 2.82819 | 1.73064 | 1.30814 | 4.8119 | 71.72 | -0.2775 | -0.0088 | 0.2687 | 944.9378 | 0.102157 | -395.674131 | -395.667259 | -395.666315 | -395.705458 | 26.549 | N=C1N2C3CC1(C#N)C23 | N#CC12CC3C1N3C2=N | false | CCC12CC3C(C1C)C32 | N=C1C2CC3C2N13 | 119.127 | 29.8047 | -0.05625 | 2 | 1 |
28,979 | 3.0815 | 1.51016 | 1.01401 | 2.2892 | 79.52 | -0.2327 | -0.0627 | 0.17 | 1,077.8795 | 0.103852 | -395.806282 | -395.798875 | -395.797931 | -395.838054 | 28.219 | NC1=CN=CC=C1C#N | N#Cc1ccncc1N | false | CCC1CCCCC1C | c1ccncc1 | 119.127 | 33.3644 | 0.53548 | 3 | 1 |
43,470 | 2.65582 | 1.84552 | 1.29411 | 1.7258 | 67.59 | -0.2572 | -0.0245 | 0.2327 | 950.3951 | 0.115486 | -453.967696 | -453.960937 | -453.959993 | -453.998896 | 26.646 | N=C1NC(=O)C2CC1O2 | N=C1NC(=O)C2CC1O2 | true | CC1CC(C)C2CC1C2 | N=C1NC(=O)C2CC1O2 | 126.115 | 29.1474 | -0.74903 | 3 | 2 |
17,684 | 4.17377 | 1.42548 | 1.27074 | 2.2574 | 67.66 | -0.2319 | 0.0648 | 0.2967 | 1,006.0628 | 0.152541 | -384.899702 | -384.891515 | -384.89057 | -384.932055 | 31.662 | OC1CC1(O)C1CC1 | OC1CC1(O)C1CC1 | true | CC1CC1(C)C1CC1 | C1CC1C1CC1 | 114.144 | 28.2976 | -0.1079 | 2 | 2 |
11,769 | 4.4855 | 1.67761 | 1.52803 | 4.33 | 72.45 | -0.3017 | 0.0288 | 0.3305 | 869.8037 | 0.145558 | -326.74046 | -326.734002 | -326.733057 | -326.770857 | 25.961 | N#CC12CC(C1)CC2 | N#CC12CCC(C1)C2 | false | CCC12CCC(C1)C2 | C1CC2CC1C2 | 107.156 | 30.004 | 1.70018 | 1 | 0 |
129,419 | 5.14035 | 1.09846 | 0.90557 | 5.4807 | 64.92 | -0.243 | 0.0112 | 0.2542 | 1,194.9144 | 0.103671 | -466.218415 | -466.210821 | -466.209877 | -466.251103 | 28.095 | NC(=[NH2+])OC1=NC=N[N-]1 | NC(=[NH2+])Oc1ncn[n-]1 | false | CC(C)CC1CCCC1 | c1nc[n-]n1 | 127.107 | 27.0998 | -3.1136 | 3 | 2 |
94,363 | 2.72035 | 1.42673 | 1.18304 | 0.1848 | 89.08 | -0.2425 | 0.0902 | 0.3328 | 1,173.8781 | 0.206659 | -351.119538 | -351.111066 | -351.110122 | -351.152306 | 34.208 | CC1CCC11CC2CC12 | CC1CCC12CC1CC12 | false | CC1CCC12CC1CC12 | C1CC2(C1)CC1CC12 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
58,743 | 3.56472 | 1.05861 | 0.97174 | 1.228 | 78.88 | -0.2592 | 0.0703 | 0.3295 | 1,290.0358 | 0.181225 | -424.180607 | -424.171328 | -424.170384 | -424.214329 | 36.135 | CC(O)C12CC(O)(C1)C2 | CC(O)C12CC(O)(C1)C2 | true | CC(C)C12CC(C)(C1)C2 | C1C2CC1C2 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
74,045 | 2.65241 | 1.51448 | 1.02638 | 1.8041 | 85.74 | -0.2249 | 0.0214 | 0.2463 | 1,199.8444 | 0.184421 | -387.111658 | -387.103334 | -387.10239 | -387.144539 | 31.969 | CC1=C2COCC2CC1 | CC1=C2COCC2CC1 | true | CC1CCC2CCCC12 | C1=C2COCC2CC1 | 124.183 | 36.243 | 1.7431 | 1 | 0 |
106,714 | 2.41157 | 1.56849 | 1.24615 | 0.9575 | 83.17 | -0.2409 | 0.0949 | 0.3357 | 1,129.6157 | 0.181596 | -387.038361 | -387.029405 | -387.028461 | -387.07178 | 34.348 | COC12CC1(C)C1CC21 | COC12CC1(C)C1CC12 | false | CCC12CC1(C)C1CC12 | C1C2C1C1CC21 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
32,049 | 4.03047 | 1.2285 | 0.94715 | 4.0242 | 72.57 | -0.2299 | -0.0389 | 0.1911 | 1,179.3505 | 0.115385 | -450.177628 | -450.169836 | -450.168891 | -450.210356 | 28.215 | COC1=NC=NC(=N)N1 | COc1ncnc(=N)[nH]1 | false | CCC1CCCC(C)C1 | N=c1ncnc[nH]1 | 126.119 | 28.7894 | -0.70723 | 4 | 2 |
51,768 | 2.26745 | 1.33834 | 0.91169 | 7.1367 | 67.55 | -0.2668 | -0.0114 | 0.2553 | 1,224.3739 | 0.112029 | -453.939792 | -453.93122 | -453.930275 | -453.974619 | 29.457 | O=COC1CNC1C#N | N#CC1NCC1OC=O | false | CCCC1CCC1CC | C1CNC1 | 126.115 | 28.3407 | -0.97662 | 4 | 1 |
69,548 | 2.56863 | 1.53142 | 1.346 | 1.1101 | 81.79 | -0.2307 | 0.0809 | 0.3116 | 1,080.3377 | 0.182067 | -387.039691 | -387.031297 | -387.030353 | -387.071837 | 34.271 | CC12CCC1C1(O)CC21 | CC12CCC1C1(O)CC21 | true | CC12CCC1C1(C)CC21 | C1CC2C1C1CC21 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
103,479 | 2.31089 | 1.68773 | 1.21928 | 1.5097 | 71.63 | -0.2202 | 0.0584 | 0.2786 | 1,083.309 | 0.156307 | -460.09671 | -460.087335 | -460.086391 | -460.130317 | 34.963 | COC1(C)C2OCC12O | COC1(C)C2OCC21O | false | CCC1(C)C2CCC21C | C1OC2CC12 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
117,163 | 3.44418 | 0.81567 | 0.71312 | 4.2575 | 81.53 | -0.2326 | 0.0343 | 0.2669 | 1,683.8145 | 0.191331 | -441.49579 | -441.484453 | -441.483509 | -441.533577 | 38.604 | CCN(C)C(=O)COC | CCN(C)C(=O)COC | true | CCCC(C)C(C)CC | 131.175 | 35.187 | 0.1111 | 2 | 0 | |
46,024 | 3.24433 | 1.30298 | 0.97046 | 5.3948 | 74.76 | -0.2446 | -0.0598 | 0.1848 | 1,156.2101 | 0.112493 | -416.794496 | -416.786238 | -416.785294 | -416.827641 | 30.691 | N=C1NCC(C#C)C1=O | C#CC1CNC(=N)C1=O | false | CCC1CCC(C)C1C | N=C1NCCC1=O | 122.127 | 33.0594 | -0.61463 | 2 | 2 |
110,175 | 2.69794 | 1.13736 | 0.85585 | 2.7354 | 75.84 | -0.2549 | -0.0367 | 0.2182 | 1,314.529 | 0.13362 | -421.794625 | -421.785555 | -421.784611 | -421.828846 | 33.384 | OCC1C(CC1=O)C#C | C#CC1CC(=O)C1CO | false | CCC1CC(C)C1CC | O=C1CCC1 | 124.139 | 32.5228 | -0.1829 | 2 | 1 |
63,080 | 2.31021 | 1.67041 | 1.31881 | 1.3683 | 83.87 | -0.223 | 0.0209 | 0.2439 | 1,085.3819 | 0.181331 | -387.093183 | -387.084075 | -387.083131 | -387.125973 | 35.972 | CC1(O)C2CC=CC12C | CC1(O)C2CC=CC21C | false | CC1(C)C2CCCC21C | C1=CC2CC2C1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
14,818 | 2.79273 | 2.00691 | 1.35332 | 4.6027 | 58.37 | -0.2785 | -0.0515 | 0.227 | 874.6571 | 0.094434 | -398.585807 | -398.578298 | -398.577353 | -398.618777 | 25.361 | O=CC1COC1C#N | N#CC1OCC1C=O | false | CCC1CCC1CC | C1COC1 | 111.1 | 24.907 | -0.27612 | 3 | 0 |
23,280 | 3.13704 | 1.20909 | 1.11459 | 1.1719 | 82.11 | -0.2233 | 0.012 | 0.2353 | 1,175.669 | 0.147344 | -401.873588 | -401.865408 | -401.864463 | -401.906195 | 31.789 | CC1=CC2CC1C2=NO | CC1=CC2CC1C2=NO | true | CCC1C2CC(C)C1C2 | N=C1C2C=CC1C2 | 123.155 | 34.5755 | 1.4126 | 2 | 1 |
41,612 | 3.92086 | 1.26916 | 1.16167 | 1.5427 | 74.61 | -0.2404 | 0.0806 | 0.321 | 1,109.7231 | 0.160674 | -422.985114 | -422.977511 | -422.976567 | -423.017837 | 29.294 | C1CC2C1C21COCO1 | C1OCC2(O1)C1CCC12 | false | C1CCC2(C1)C1CCC12 | C1OCC2(O1)C1CCC12 | 126.155 | 30.849 | 0.7693 | 2 | 0 |
22,063 | 3.95 | 0.62504 | 0.55401 | 0.8762 | 93.56 | -0.2238 | -0.0214 | 0.2024 | 2,019.8781 | 0.167165 | -403.096577 | -403.085392 | -403.084448 | -403.135011 | 38.934 | CC(C)C#CC(C)=NO | CC(C#CC(C)C)=NO | false | CCC(C)CCC(C)C | 125.171 | 37.5095 | 1.4959 | 2 | 1 | |
32,281 | 3.06174 | 1.45293 | 1.01959 | 1.0171 | 74.72 | -0.2271 | -0.0229 | 0.2042 | 1,115.2812 | 0.126863 | -437.946128 | -437.938679 | -437.937735 | -437.97807 | 28.962 | OCC1=NC=CC=C1O | OCc1ncccc1O | false | CCC1CCCCC1C | c1ccncc1 | 125.127 | 31.8246 | 0.2795 | 3 | 2 |
85,969 | 3.34626 | 1.19638 | 1.02645 | 5.7341 | 68.02 | -0.2528 | 0.0152 | 0.2679 | 1,175.3242 | 0.148016 | -476.244887 | -476.236346 | -476.235402 | -476.278216 | 33.03 | [NH3+]C1CC(O)(C1)C([O-])=O | [NH3+]C1CC(O)(C(=O)[O-])C1 | false | CC1CC(C)(C(C)C)C1 | C1CCC1 | 131.131 | 25.8669 | -3.1283 | 3 | 2 |
92,626 | 2.66593 | 1.51286 | 1.44665 | 0.8437 | 77.44 | -0.2426 | 0.0828 | 0.3254 | 1,052.0412 | 0.184565 | -424.249084 | -424.240936 | -424.239991 | -424.282282 | 31.401 | CC1CC2OCCC2O1 | CC1CC2OCCC2O1 | true | CC1CC2CCCC2C1 | C1CC2OCCC2O1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
105,519 | 2.02221 | 1.43076 | 1.01961 | 1.9528 | 87.75 | -0.2409 | 0.0721 | 0.313 | 1,328.0366 | 0.227667 | -389.474552 | -389.463946 | -389.463002 | -389.510303 | 39.542 | CCC1(COC1)C(C)C | CCC1(C(C)C)COC1 | false | CCC1(C(C)C)CCC1 | C1COC1 | 128.215 | 38.381 | 2.069 | 1 | 0 |
105,586 | 1.9729 | 1.63649 | 1.3067 | 4.7347 | 66.86 | -0.2886 | -0.0147 | 0.2739 | 1,036.141 | 0.112607 | -453.942061 | -453.933666 | -453.932722 | -453.975322 | 30.27 | OCC1(COC1=N)C#N | N#CC1(CO)COC1=N | false | CCC1(CC)CCC1C | N=C1CCO1 | 126.115 | 28.8105 | -0.50385 | 4 | 2 |
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