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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
127,026 | 4.71484 | 0.89669 | 0.76424 | 1.5227 | 76.75 | -0.2221 | 0.0062 | 0.2283 | 1,499.5522 | 0.147915 | -435.271518 | -435.262324 | -435.261379 | -435.306823 | 31.787 | CCOC1=NN(C)N=C1 | CCOc1cnn(C)n1 | false | CCCC1CCC(C)C1 | c1cn[nH]n1 | 127.147 | 32.172 | 0.2138 | 4 | 0 |
127,836 | 3.8917 | 1.13567 | 0.8888 | 4.9263 | 86.71 | -0.2089 | -0.0481 | 0.1609 | 1,300.1104 | 0.135461 | -414.167366 | -414.158389 | -414.157444 | -414.201643 | 32.057 | CN=C1C=C(C)NN=N1 | CN=c1cc(C)[nH]nn1 | false | CCC1CCCC(C)C1 | N=c1cc[nH]nn1 | 124.147 | 32.6067 | -0.35638 | 3 | 1 |
88,433 | 2.77724 | 1.14943 | 1.01421 | 2.2523 | 79.62 | -0.2387 | 0.0716 | 0.3102 | 1,285.1218 | 0.180503 | -424.187363 | -424.177627 | -424.176683 | -424.221757 | 37.383 | CC1CC1C1(O)CC1O | CC1CC1C1(O)CC1O | true | CC1CC1C1(C)CC1C | C1CC1C1CC1 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
133,092 | 3.60322 | 1.11921 | 0.85852 | 2.0974 | 70.73 | -0.2481 | -0.0269 | 0.2212 | 1,243.0182 | 0.113078 | -461.971683 | -461.963921 | -461.962977 | -462.004548 | 28.622 | OCC1=CC=CC(F)=N1 | OCc1cccc(F)n1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 127.118 | 30.1178 | 0.713 | 2 | 1 |
53,684 | 6.21264 | 0.51391 | 0.4803 | 1.8015 | 82.17 | -0.25 | 0.0164 | 0.2664 | 2,264.2207 | 0.155482 | -423.047186 | -423.03591 | -423.034965 | -423.087418 | 36.624 | CC#CCCOC(C)=O | CC#CCCOC(C)=O | true | CCCCCCC(C)C | 126.155 | 34.7 | 0.9629 | 2 | 0 | |
10,631 | 2.46602 | 1.9052 | 1.34727 | 4.8034 | 73.15 | -0.2518 | 0.0248 | 0.2766 | 991.5261 | 0.152637 | -343.970351 | -343.961536 | -343.960592 | -344.003412 | 31.999 | CCC1(CN1C)C#N | CCC1(C#N)CN1C | false | CCC1(CC)CC1C | C1CN1 | 110.16 | 31.265 | 0.60418 | 2 | 0 |
56,804 | 3.10504 | 1.04197 | 0.97144 | 2.8921 | 71.84 | -0.2504 | -0.0241 | 0.2262 | 1,250.0617 | 0.123689 | -437.883601 | -437.874781 | -437.873837 | -437.918151 | 30.777 | OC(C#N)C1=CCOC1 | N#CC(O)C1=CCOC1 | false | CCC(C)C1CCCC1 | C1=CCOC1 | 125.127 | 30.5218 | -0.17252 | 3 | 1 |
123,613 | 4.14948 | 1.53812 | 1.22363 | 1.6685 | 73.84 | -0.2172 | 0.0177 | 0.2349 | 978.1362 | 0.129172 | -396.913971 | -396.907668 | -396.906724 | -396.944509 | 25.628 | C1C2N1CC1=C2C=NN1 | c1n[nH]c2c1C1CN1C2 | false | C1CC2CC3CC3C2C1 | c1n[nH]c2c1C1CN1C2 | 121.143 | 31.7387 | 0.28 | 2 | 1 |
56,109 | 4.28649 | 0.70777 | 0.62893 | 2.173 | 73.4 | -0.2526 | -0.0566 | 0.196 | 1,684.6742 | 0.120819 | -437.90206 | -437.891919 | -437.890974 | -437.939093 | 34.836 | NC(=O)CCC(=O)C#C | C#CC(=O)CCC(N)=O | false | CCC(C)CCC(C)C | 125.127 | 32.2684 | -0.5458 | 2 | 1 | |
93,755 | 2.0165 | 1.65122 | 0.97679 | 3.6249 | 82.01 | -0.2421 | -0.0598 | 0.1824 | 1,225.8036 | 0.157302 | -423.057049 | -423.047597 | -423.046653 | -423.091618 | 33.779 | CC1OCC(C)=C1C=O | CC1=C(C=O)C(C)OC1 | false | CCC1C(C)CCC1C | C1=CCOC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
75,403 | 2.6288 | 1.64919 | 1.1125 | 2.5447 | 72.6 | -0.2631 | -0.0529 | 0.2102 | 1,072.0486 | 0.124373 | -437.923621 | -437.915473 | -437.914529 | -437.95666 | 29.775 | CC1=CCN=COC1=O | CC1=CCN=COC1=O | true | CC1CCCCCC1C | O=C1C=CCN=CO1 | 125.127 | 33.208 | 0.5178 | 3 | 0 |
48,401 | 2.39729 | 1.73923 | 1.23225 | 3.8999 | 66.41 | -0.2755 | -0.0608 | 0.2147 | 992.6687 | 0.098896 | -436.643828 | -436.635982 | -436.635038 | -436.676453 | 28.582 | O=CC1(OC2CC12)C#N | N#CC1(C=O)OC2CC21 | false | CCC1(CC)CC2CC21 | C1OC2CC12 | 123.111 | 27.388 | -0.13362 | 3 | 0 |
83,893 | 2.41089 | 1.53992 | 1.2241 | 4.9334 | 76.99 | -0.2599 | 0.0184 | 0.2783 | 1,087.5006 | 0.148265 | -401.953564 | -401.945214 | -401.94427 | -401.986542 | 31.202 | CC1C2CCOC12C#N | CC1C2CCOC12C#N | true | CCC12CCCC1C2C | C1CC2CC2O1 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
82,690 | 2.90181 | 1.60418 | 1.23946 | 3.774 | 70.33 | -0.2763 | -0.0052 | 0.2711 | 989.1647 | 0.113706 | -416.75723 | -416.749925 | -416.748981 | -416.788934 | 27.96 | OC1C2CC3N2C13C#N | N#CC12C(O)C3CC1N32 | false | CCC12C(C)C3CC1C32 | C1C2CC3C1N23 | 122.127 | 28.3828 | -0.92022 | 3 | 1 |
29,091 | 3.12679 | 1.44161 | 0.99281 | 5.0347 | 73.09 | -0.2159 | -0.0464 | 0.1695 | 1,130.6695 | 0.113512 | -453.999459 | -453.991486 | -453.990542 | -454.032059 | 29.813 | CC1=COC(=O)C(=N)N1 | Cc1coc(=O)c(=N)[nH]1 | false | CC1CCC(C)C(C)C1 | N=c1[nH]ccoc1=O | 126.115 | 29.9204 | -0.24421 | 3 | 2 |
101,024 | 2.18338 | 1.23056 | 0.95214 | 0.3937 | 81.83 | -0.2423 | 0.0673 | 0.3097 | 1,375.6444 | 0.202833 | -425.402221 | -425.391428 | -425.390484 | -425.438082 | 39.728 | CCC(O)C1(CC1)OC | CCC(O)C1(OC)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
53,055 | 5.38984 | 0.73322 | 0.65322 | 4.7972 | 94.25 | -0.2332 | -0.0604 | 0.1728 | 1,682.3282 | 0.135156 | -384.718637 | -384.709527 | -384.708583 | -384.754373 | 31.84 | CC#CC1=CC(=O)CC1 | CC#CC1=CC(=O)CC1 | true | CCCC1CCC(C)C1 | O=C1C=CCC1 | 120.151 | 35.774 | 1.299 | 1 | 0 |
101,198 | 2.97573 | 1.10019 | 0.98399 | 2.0862 | 82.08 | -0.2271 | 0.0764 | 0.3035 | 1,331.3094 | 0.193346 | -404.286316 | -404.276748 | -404.275804 | -404.3213 | 35.314 | COC(C)C1C2CCN12 | COC(C)C1C2CCN21 | false | CCC(C)C1C2CCC21 | C1CN2CC12 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
2,076 | 4.56213 | 2.52613 | 1.798 | 1.6996 | 57.21 | -0.2422 | -0.0179 | 0.2243 | 697.6287 | 0.126637 | -345.680086 | -345.673864 | -345.67292 | -345.710251 | 23.335 | O=C1CCOCC1 | O=C1CCOCC1 | true | CC1CCCCC1 | O=C1CCOCC1 | 100.117 | 25.06 | 0.3659 | 2 | 0 |
55,909 | 3.56725 | 0.89195 | 0.75811 | 2.2545 | 67.64 | -0.2512 | -0.0216 | 0.2296 | 1,437.8891 | 0.122412 | -475.05755 | -475.04837 | -475.047426 | -475.09338 | 32.357 | NC(=O)OC1CC1C=O | NC(=O)OC1CC1C=O | true | CCC1CC1CC(C)C | C1CC1 | 129.115 | 28.6274 | -0.3309 | 3 | 1 |
93,420 | 3.1421 | 1.24297 | 1.01359 | 2.872 | 81.84 | -0.237 | -0.0522 | 0.1847 | 1,215.8447 | 0.172232 | -403.167179 | -403.158583 | -403.157639 | -403.200469 | 33.163 | CC1CCC(=O)C=CN1 | CC1CCC(=O)C=CN1 | true | CC1CCCC(C)CC1 | O=C1C=CNCCC1 | 125.171 | 35.9787 | 0.8411 | 2 | 1 |
117,192 | 3.42126 | 0.86086 | 0.74588 | 2.5427 | 83.77 | -0.2498 | -0.0194 | 0.2304 | 1,614.6159 | 0.192258 | -404.357005 | -404.346597 | -404.345653 | -404.39313 | 37.622 | CCCC(=O)C1(C)CN1 | CCCC(=O)C1(C)CN1 | true | CCCC(C)C1(C)CC1 | C1CN1 | 127.187 | 36.3227 | 0.7175 | 2 | 1 |
62,017 | 3.61742 | 0.78021 | 0.73049 | 4.1028 | 77.15 | -0.2445 | -0.0249 | 0.2196 | 1,608.2244 | 0.167596 | -440.335761 | -440.324763 | -440.323819 | -440.374015 | 37.287 | CC(CNC(C)=O)C=O | CC(=O)NCC(C)C=O | false | CCC(C)CCC(C)C | 129.159 | 33.9117 | -0.0425 | 2 | 1 | |
54,311 | 2.77609 | 1.39938 | 1.04242 | 1.5927 | 68.27 | -0.2519 | -0.0318 | 0.2201 | 1,146.9294 | 0.132631 | -458.9309 | -458.921771 | -458.920827 | -458.965766 | 32.269 | CC(=O)C1(CO1)C1CO1 | CC(=O)C1(C2CO2)CO1 | false | CC(C)C1(C2CC2)CC1 | C1OC1C1CO1 | 128.127 | 29.104 | -0.2568 | 3 | 0 |
89,931 | 3.02329 | 1.35744 | 1.10019 | 2.8597 | 77.62 | -0.241 | 0.0074 | 0.2485 | 1,131.6779 | 0.148891 | -398.091463 | -398.083215 | -398.082271 | -398.124165 | 31.586 | CC1NC2(CNC12)C#N | CC1NC2(C#N)CNC12 | false | CCC12CCC1C(C)C2 | C1NC2CNC12 | 123.159 | 32.7324 | -0.78772 | 3 | 2 |
26,580 | 2.36225 | 1.83611 | 1.04072 | 2.4752 | 83.33 | -0.1826 | -0.0242 | 0.1584 | 1,112.3478 | 0.137086 | -418.052405 | -418.04407 | -418.043126 | -418.085091 | 32.139 | CC1=C(N)C(=N)OC=C1 | Cc1ccoc(=N)c1N | false | CC1CCCC(C)C1C | N=c1cccco1 | 124.143 | 33.7121 | 0.64969 | 3 | 2 |
32,084 | 2.9514 | 1.1494 | 0.88645 | 1.4797 | 86.55 | -0.2154 | 0.0029 | 0.2184 | 1,339.4851 | 0.1606 | -385.96941 | -385.960933 | -385.959988 | -386.002945 | 32.622 | CCC1=CC=CC(O)=C1 | CCc1cccc(O)c1 | false | CCC1CCCC(C)C1 | c1ccccc1 | 122.167 | 37.4848 | 1.9546 | 1 | 1 |
39,942 | 2.88943 | 1.58676 | 1.22029 | 1.8877 | 81.56 | -0.2375 | 0.0097 | 0.2471 | 1,062.1501 | 0.160972 | -385.872863 | -385.86546 | -385.864516 | -385.904613 | 30.048 | C1OC11C=CCC2CC12 | C1=CC2(CO2)C2CC2C1 | false | C1CC2CC2C2(C1)CC2 | C1=CC2(CO2)C2CC2C1 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
41,642 | 3.59185 | 1.97792 | 1.63328 | 1.1888 | 76.52 | -0.2192 | -0.0128 | 0.2064 | 842.164 | 0.138286 | -384.592469 | -384.586504 | -384.58556 | -384.622305 | 26.074 | C1OC2C3C4C3C(=C1)C24 | C1=C2C3C(OC1)C1C2C31 | false | C1CC2C3C(C1)C1C2C31 | C1=C2C3C(OC1)C1C2C31 | 120.151 | 31.783 | 0.8172 | 1 | 0 |
50,630 | 3.30883 | 1.11648 | 0.87664 | 1.7608 | 74.35 | -0.2603 | -0.0332 | 0.2271 | 1,279.4789 | 0.148268 | -439.114737 | -439.106359 | -439.105414 | -439.148386 | 30.762 | N=C1CC(CCO1)C=O | N=C1CC(C=O)CCO1 | false | CCC1CCCC(C)C1 | N=C1CCCCO1 | 127.143 | 32.4667 | 0.58917 | 3 | 1 |
118,057 | 3.5892 | 0.6878 | 0.60555 | 1.3644 | 78.9 | -0.251 | 0.0663 | 0.3174 | 1,882.162 | 0.202394 | -462.556036 | -462.544329 | -462.543384 | -462.593394 | 41.662 | CCC(O)C(O)CCO | CCC(O)C(O)CCO | true | CCCC(C)C(C)CC | 134.175 | 34.0074 | -0.4994 | 3 | 3 | |
126,755 | 3.14359 | 1.14725 | 0.91044 | 1.2182 | 76.66 | -0.219 | 0.0086 | 0.2276 | 1,319.1344 | 0.147644 | -435.28836 | -435.279002 | -435.278058 | -435.323686 | 33.101 | CCN1N=C(C)C(O)=N1 | CCn1nc(C)c(O)n1 | false | CCC1CC(C)C(C)C1 | c1cn[nH]n1 | 127.147 | 32.0978 | 0.31202 | 4 | 1 |
84,843 | 2.22675 | 1.82848 | 1.22023 | 1.6826 | 83.46 | -0.2414 | 0.0271 | 0.2685 | 1,108.4594 | 0.182602 | -387.101985 | -387.093284 | -387.09234 | -387.134892 | 34.052 | CC1C=CCC2OC12C | CC1C=CCC2OC12C | true | CC1CCCC2CC12C | C1=CCC2OC2C1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
12,178 | 3.3157 | 1.74253 | 1.36011 | 3.7578 | 63.92 | -0.2474 | -0.0413 | 0.2061 | 913.2683 | 0.117485 | -399.828126 | -399.820036 | -399.819092 | -399.861141 | 27.795 | CN1C(CC1=O)C=O | CN1C(=O)CC1C=O | false | CCC1CC(C)C1C | O=C1CCN1 | 113.116 | 27.239 | -0.584 | 2 | 0 |
11,451 | 5.21015 | 1.22917 | 1.07902 | 3.1153 | 70.82 | -0.231 | 0.0149 | 0.2459 | 1,120.4812 | 0.153447 | -384.94606 | -384.937763 | -384.936819 | -384.978981 | 30.248 | CC1=CC(CO)OC1 | CC1=CC(CO)OC1 | true | CCC1CCC(C)C1 | C1=CCOC1 | 114.144 | 30.5828 | 0.3238 | 2 | 1 |
58,357 | 2.10899 | 1.26056 | 0.98282 | 2.5859 | 83.05 | -0.2461 | -0.0261 | 0.2199 | 1,334.6336 | 0.191351 | -404.328537 | -404.318206 | -404.317262 | -404.364147 | 37.44 | CC(C)C(C=O)N1CC1 | CC(C)C(C=O)N1CC1 | true | CCC(C(C)C)C1CC1 | C1CN1 | 127.187 | 36.263 | 0.5255 | 2 | 0 |
103,503 | 2.90891 | 1.3525 | 1.18906 | 1.5744 | 63.63 | -0.2369 | 0.0628 | 0.2996 | 1,075.6721 | 0.135366 | -496.055709 | -496.047469 | -496.046525 | -496.088633 | 31.181 | OCC1(O)C2OCOC12 | OCC1(O)C2OCOC21 | false | CCC1(C)C2CCCC21 | C1OC2CC2O1 | 132.115 | 26.6486 | -1.5351 | 4 | 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 |
4,703 | 6.89695 | 1.34935 | 1.12856 | 4.0721 | 61.29 | -0.2351 | -0.0276 | 0.2075 | 938.1631 | 0.0747 | -393.640069 | -393.633629 | -393.632685 | -393.670711 | 23.63 | OC1=NC=C(N1)C#N | N#Cc1cnc(O)[nH]1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 109.088 | 24.9675 | -0.01302 | 3 | 2 |
80,755 | 3.78031 | 1.22561 | 1.1856 | 1.8421 | 67.44 | -0.2425 | -0.0299 | 0.2126 | 1,073.7798 | 0.135567 | -458.944915 | -458.937024 | -458.936079 | -458.97769 | 29.804 | OC1C2CC(OC12)C=O | O=CC1CC2C(O)C2O1 | false | CCC1CC2C(C)C2C1 | C1CC2CC2O1 | 128.127 | 28.8388 | -0.6665 | 3 | 1 |
55,926 | 4.02222 | 1.01831 | 0.90802 | 1.9051 | 75.99 | -0.2608 | 0.0188 | 0.2796 | 1,329.2444 | 0.158305 | -423.03763 | -423.02875 | -423.027806 | -423.072632 | 32.186 | CC(=O)OC1CC2CC12 | CC(=O)OC1CC2CC21 | false | CC(C)CC1CC2CC12 | C1CC2CC12 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
67,779 | 2.72093 | 2.01402 | 1.55017 | 1.1461 | 78.38 | -0.2183 | 0.0126 | 0.2309 | 919.2423 | 0.161446 | -385.87157 | -385.864591 | -385.863647 | -385.9023 | 29.725 | OC12C=CC3C1CCC23 | OC12C=CC3C1CCC32 | false | CC12CCC3C1CCC32 | C1=CC2C3CCC2C13 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
86,119 | 2.83 | 1.44404 | 0.98721 | 2.8844 | 70.25 | -0.2274 | -0.0255 | 0.2019 | 1,161.0295 | 0.135694 | -455.185776 | -455.176971 | -455.176027 | -455.220031 | 32.414 | CC1OC(N)=NCC1=O | CC1OC(N)=NCC1=O | true | CC1CCC(C)C(C)C1 | O=C1CN=COC1 | 128.131 | 32.0434 | -0.7111 | 4 | 1 |
129,577 | 4.99291 | 1.0248 | 0.85156 | 6.086 | 74.92 | -0.2009 | 0.0233 | 0.2242 | 1,288.3158 | 0.127792 | -430.278842 | -430.270786 | -430.269841 | -430.311692 | 30.676 | NC(N)=[NH+]C1=CC=N[N-]1 | NC(N)=[NH+]c1ccn[n-]1 | false | CC(C)CC1CCCC1 | c1cn[n-]c1 | 125.135 | 31.5615 | -2.9757 | 1 | 3 |
117,232 | 3.4125 | 0.83067 | 0.80509 | 2.5024 | 81.32 | -0.2523 | 0.0284 | 0.2807 | 1,576.3133 | 0.181876 | -420.399169 | -420.389128 | -420.388184 | -420.434851 | 36.191 | CCOC(=N)C1NC1C | CCOC(=N)C1NC1C | true | CCCC(C)C1CC1C | C1CN1 | 128.175 | 35.7384 | 0.36047 | 3 | 2 |
99,798 | 1.80355 | 1.19758 | 0.87005 | 1.7813 | 86.76 | -0.2525 | 0.0194 | 0.2719 | 1,450.2357 | 0.154204 | -385.828712 | -385.817427 | -385.816483 | -385.865793 | 39.664 | CCC(O)(C#C)C#CC | C#CC(O)(C#CC)CC | false | CCCC(C)(CC)CC | 122.167 | 37.5238 | 0.784 | 1 | 1 | |
120,840 | 2.51004 | 0.92099 | 0.75166 | 3.841 | 76.95 | -0.2448 | -0.0305 | 0.2143 | 1,534.3864 | 0.16897 | -440.251977 | -440.242153 | -440.241209 | -440.288286 | 34.837 | OCCN1CC1CC=O | O=CCC1CN1CCO | false | CCCC1CC1CCC | C1CN1 | 129.159 | 33.1278 | -0.7481 | 3 | 1 |
83,733 | 2.5276 | 1.4687 | 1.27299 | 0.1692 | 88.96 | -0.2378 | 0.0828 | 0.3206 | 1,149.1902 | 0.207412 | -351.145596 | -351.136975 | -351.136031 | -351.178728 | 34.3 | CC1C2CCC3(CC3)C12 | CC1C2CCC3(CC3)C12 | true | CC1C2CCC3(CC3)C12 | C1CC2(CC2)C2CC12 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
22,892 | 2.30118 | 1.63515 | 1.01418 | 3.1357 | 71.69 | -0.2261 | -0.0437 | 0.1823 | 1,125.7605 | 0.124664 | -471.174579 | -471.165839 | -471.164895 | -471.208476 | 32.69 | NC1=NCC(O)C1=NO | NC1=NCC(O)C1=NO | true | CCC1C(C)CCC1C | N=C1C=NCC1 | 129.119 | 31.7177 | -1.4517 | 5 | 3 |
45,506 | 4.05358 | 1.36151 | 1.12332 | 4.7204 | 68 | -0.2585 | -0.0193 | 0.2392 | 1,039.3234 | 0.114258 | -457.804274 | -457.797454 | -457.79651 | -457.835834 | 26.064 | O=C1CC2=CCOC2O1 | O=C1CC2=CCOC2O1 | true | CC1CC2CCCC2C1 | O=C1CC2=CCOC2O1 | 126.111 | 28.532 | 0.216 | 3 | 0 |
86,861 | 3.03126 | 1.25766 | 1.04186 | 2.93 | 61.8 | -0.2926 | -0.0221 | 0.2705 | 1,109.9578 | 0.101065 | -473.867456 | -473.859547 | -473.858602 | -473.900444 | 28.607 | OC1CC(OC1=O)C#N | N#CC1CC(O)C(=O)O1 | false | CCC1CC(C)C(C)C1 | O=C1CCCO1 | 127.099 | 26.1168 | -0.81362 | 4 | 1 |
43,969 | 2.97324 | 1.83957 | 1.59735 | 2.0327 | 69.41 | -0.2311 | -0.0165 | 0.2146 | 864.7563 | 0.114085 | -416.78025 | -416.773465 | -416.772521 | -416.811254 | 27.132 | O=C1CC23CC12NC=N3 | O=C1CC23CC12NC=N3 | true | CC1CC23CCCC12C3 | O=C1CC23CC12NC=N3 | 122.127 | 31.3307 | -0.528 | 3 | 1 |
20,495 | 8.98389 | 1.00228 | 0.90679 | 2.8674 | 78.12 | -0.2216 | -0.0115 | 0.2102 | 1,233.2611 | 0.10869 | -341.589712 | -341.582096 | -341.581152 | -341.623765 | 26.369 | CC#CC1=CC=NN1 | CC#Cc1ccn[nH]1 | false | CCCC1CCCC1 | c1cn[nH]c1 | 106.128 | 31.1397 | 0.7811 | 1 | 1 |
90,962 | 2.6825 | 1.67344 | 1.39325 | 1.385 | 82.22 | -0.2306 | 0.0933 | 0.3239 | 1,043.7665 | 0.183205 | -387.061195 | -387.053198 | -387.052253 | -387.093172 | 32.267 | CC1OC2C3CC2(C)C13 | CC1OC2C3CC2(C)C13 | true | CC1CC2C3CC2(C)C13 | C1OC2C3CC2C13 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
13,909 | 3.01496 | 1.60644 | 1.48541 | 3.3146 | 69.66 | -0.2397 | -0.0237 | 0.2161 | 970.6711 | 0.151815 | -384.953698 | -384.944961 | -384.944016 | -384.986879 | 31.992 | CC1C(O)C1C(C)=O | CC(=O)C1C(C)C1O | false | CC(C)C1C(C)C1C | C1CC1 | 114.144 | 29.3418 | 0.2022 | 2 | 1 |
24,911 | 4.94537 | 1.33327 | 1.05705 | 2.0452 | 69.29 | -0.2127 | -0.007 | 0.2057 | 1,047.8534 | 0.103113 | -436.70844 | -436.701879 | -436.700935 | -436.739539 | 25.596 | N=C1CC2=C(O1)C=CO2 | N=C1Cc2occc2O1 | false | CC1CC2CCCC2C1 | N=C1Cc2occc2O1 | 123.111 | 30.7667 | 1.19177 | 3 | 1 |
13,601 | 4.19125 | 1.22432 | 1.14492 | 3.2941 | 74.45 | -0.2425 | 0.0328 | 0.2753 | 1,145.8471 | 0.16501 | -365.091907 | -365.082754 | -365.08181 | -365.125993 | 32.716 | CNC(=O)C1CC1C | CNC(=O)C1CC1C | true | CCC(C)C1CC1C | C1CC1 | 113.16 | 31.3377 | 0.3884 | 1 | 1 |
18,531 | 5.33449 | 1.02785 | 0.97056 | 1.4642 | 74.7 | -0.2518 | 0.0813 | 0.3331 | 1,249.0283 | 0.177539 | -348.967284 | -348.959044 | -348.9581 | -349.000289 | 30.959 | OCCC1CC2CC12 | OCCC1CC2CC12 | true | CCCC1CC2CC12 | C1CC2CC12 | 112.172 | 31.4068 | 1.0248 | 1 | 1 |
198 | 8.91138 | 3.62931 | 2.57898 | 0.9982 | 47.38 | -0.1814 | 0.0635 | 0.2449 | 474.5019 | 0.0864 | -285.320198 | -285.314886 | -285.313942 | -285.348469 | 19.901 | OC1=CC=CN1 | Oc1ccc[nH]1 | false | CC1CCCC1 | c1cc[nH]c1 | 83.09 | 22.4575 | 0.7203 | 1 | 2 |
9,917 | 4.61402 | 0.91296 | 0.8608 | 1.0231 | 79.42 | -0.2495 | 0.0852 | 0.3348 | 1,444.1361 | 0.198669 | -350.186278 | -350.176595 | -350.175651 | -350.221046 | 35.044 | COCCC1(C)CC1 | COCCC1(C)CC1 | true | CCCCC1(C)CC1 | C1CC1 | 114.188 | 33.834 | 1.823 | 1 | 0 |
11,076 | 2.19374 | 2.14013 | 1.79859 | 1.6796 | 75.57 | -0.2233 | 0.0858 | 0.309 | 933.3987 | 0.175243 | -348.978761 | -348.969936 | -348.968992 | -349.011347 | 33.063 | CC1C2(C)COC12C | CC1C2(C)COC12C | true | CC1C2(C)CCC12C | C1OC2CC12 | 112.172 | 31.628 | 1.4313 | 1 | 0 |
81,416 | 3.47909 | 1.20214 | 1.07939 | 3.6391 | 81.01 | -0.2202 | -0.0618 | 0.1584 | 1,170.0824 | 0.147696 | -401.899742 | -401.89193 | -401.890986 | -401.932077 | 30.254 | CN1C2CC1C(C=O)=C2 | CN1C2C=C(C=O)C1C2 | false | CCC1CC2CC1C2C | C1=CC2CC1N2 | 123.155 | 34.103 | 0.198 | 2 | 0 |
113,132 | 2.17849 | 1.34692 | 1.10491 | 4.4705 | 72.25 | -0.2812 | -0.014 | 0.2672 | 1,151.5486 | 0.111028 | -416.801312 | -416.792267 | -416.791322 | -416.835443 | 31.634 | COC1CC1(C#N)C#N | COC1CC1(C#N)C#N | true | CCC1CC1(CC)CC | C1CC1 | 122.127 | 29.073 | 0.43866 | 3 | 0 |
74,511 | 2.99258 | 1.29145 | 1.01629 | 3.3149 | 79.56 | -0.2268 | -0.0246 | 0.2022 | 1,198.764 | 0.146873 | -401.946082 | -401.937755 | -401.936811 | -401.978983 | 31.462 | CC1=CC2(CN2C1)C=O | CC1=CC2(C=O)CN2C1 | false | CCC12CC(C)CC1C2 | C1=CC2CN2C1 | 123.155 | 34.125 | 0.1996 | 2 | 0 |
60,702 | 3.92847 | 0.6668 | 0.60917 | 1.8062 | 70.14 | -0.2655 | -0.0581 | 0.2074 | 1,736.0621 | 0.097704 | -473.821186 | -473.811264 | -473.81032 | -473.858133 | 33.128 | NC(=O)C#CC(O)C=O | NC(=O)C#CC(O)C=O | true | CCC(C)CCC(C)C | 127.099 | 29.0412 | -1.9651 | 3 | 2 | |
78,133 | 2.55497 | 1.57738 | 1.31128 | 4.4225 | 68.25 | -0.2557 | -0.0201 | 0.2356 | 995.0099 | 0.112179 | -453.925059 | -453.917037 | -453.916093 | -453.957915 | 29.376 | OC1C2C1C(=N)N2C=O | N=C1C2C(O)C2N1C=O | false | CCC1C(C)C2C(C)C12 | N=C1NC2CC12 | 126.115 | 28.9145 | -1.20503 | 3 | 2 |
13,292 | 5.01928 | 0.97279 | 0.95234 | 2.3186 | 64.79 | -0.253 | 0.0648 | 0.3178 | 1,263.4975 | 0.152906 | -422.033176 | -422.024564 | -422.02362 | -422.067871 | 29.848 | OCCOC1COC1 | OCCOC1COC1 | true | CCCCC1CCC1 | C1COC1 | 118.132 | 27.6448 | -0.6059 | 3 | 1 |
85,013 | 2.41444 | 1.53302 | 1.01905 | 3.7302 | 68.95 | -0.2459 | -0.0537 | 0.1922 | 1,149.9078 | 0.133927 | -459.006896 | -458.998053 | -458.997109 | -459.040843 | 32.423 | CC1CC(=O)C(O)C1=O | CC1CC(=O)C(O)C1=O | true | CC1CC(C)C(C)C1C | O=C1CCC(=O)C1 | 128.127 | 29.8018 | -0.4747 | 3 | 1 |
37,846 | 2.62827 | 2.60866 | 2.02635 | 0.2903 | 76.97 | -0.1972 | 0.0843 | 0.2815 | 798.5528 | 0.165085 | -381.996231 | -381.990801 | -381.989856 | -382.025565 | 25.019 | C1C2C3CC4C(CN24)N13 | C1C2C3CN2C2CN3C12 | false | C1C2C3CC4C1C2CC34 | C1C2C3CN2C2CN3C12 | 122.171 | 33.181 | -0.4907 | 2 | 0 |
84,627 | 2.78542 | 1.60784 | 1.40819 | 4.3403 | 73.97 | -0.2105 | -0.0195 | 0.1909 | 987.0067 | 0.137461 | -418.001425 | -417.99383 | -417.992886 | -418.03353 | 28.992 | CN1C=NC2CC1C2=O | CN1C=NC2CC1C2=O | true | CC1CCC2CC1C2C | O=C1C2CC1NC=N2 | 124.143 | 33.455 | -0.3299 | 3 | 0 |
102,026 | 2.61032 | 1.10875 | 0.83013 | 2.149 | 76.09 | -0.2596 | -0.0259 | 0.2337 | 1,385.7686 | 0.158592 | -456.376728 | -456.366912 | -456.365968 | -456.411709 | 35.251 | CCN(C=N)C(=O)CO | CCN(C=N)C(=O)CO | true | CCC(C)C(CC)CC | 130.147 | 33.2565 | -0.56573 | 3 | 2 | |
61,482 | 2.40631 | 0.9732 | 0.89881 | 1.2153 | 84.34 | -0.258 | 0.0245 | 0.2825 | 1,436.044 | 0.154032 | -385.811934 | -385.80124 | -385.800296 | -385.848265 | 38.651 | CC(OC(C)C#C)C#C | C#CC(C)OC(C)C#C | false | CCC(C)CC(C)CC | 122.167 | 37.675 | 1.0464 | 1 | 0 | |
93,278 | 2.18723 | 1.64376 | 1.2058 | 1.9409 | 78.12 | -0.237 | -0.0216 | 0.2154 | 1,130.6134 | 0.180557 | -424.262644 | -424.25303 | -424.252085 | -424.296467 | 36.31 | CC1OCC(=O)C1(C)C | CC1OCC(=O)C1(C)C | true | CC1CCC(C)C1(C)C | O=C1CCOC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
65,740 | 3.07723 | 1.20774 | 1.0996 | 3.6327 | 65.66 | -0.2732 | -0.0032 | 0.27 | 1,133.6005 | 0.123053 | -475.064859 | -475.056486 | -475.055541 | -475.09828 | 30.162 | CC1(CN=CO1)OC=O | CC1(OC=O)CN=CO1 | false | CCCC1(C)CCCC1 | C1=NCCO1 | 129.115 | 29.998 | -0.0659 | 4 | 0 |
102,080 | 2.51309 | 1.16121 | 0.91309 | 2.8958 | 70.57 | -0.2302 | -0.0427 | 0.1875 | 1,291.9937 | 0.14412 | -476.220383 | -476.210263 | -476.209319 | -476.256044 | 35.043 | CNC(C=O)C(O)C=O | CNC(C=O)C(O)C=O | true | CCC(C)C(CC)CC | 131.131 | 30.9825 | -1.6669 | 4 | 2 | |
48,421 | 2.3001 | 1.63776 | 1.23011 | 1.9189 | 72.73 | -0.2395 | -0.0455 | 0.1939 | 1,031.0869 | 0.11171 | -416.78415 | -416.775886 | -416.774941 | -416.817257 | 30.342 | O=CC1(CN=CN1)C#C | C#CC1(C=O)CN=CN1 | false | CCC1(CC)CCCC1 | C1=NCCN1 | 122.127 | 34.1227 | -0.8112 | 3 | 1 |
120,163 | 3.17252 | 1.00919 | 0.89936 | 0.7677 | 87.8 | -0.2457 | 0.0979 | 0.3436 | 1,446.6242 | 0.204942 | -388.246253 | -388.236765 | -388.235821 | -388.280919 | 35.887 | CCOC1C2CC1(C)C2 | CCOC1C2CC1(C)C2 | true | CCCC1C2CC1(C)C2 | C1C2CC1C2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
63,085 | 2.78012 | 1.37471 | 1.25675 | 1.2696 | 83.07 | -0.235 | 0.0324 | 0.2675 | 1,120.0128 | 0.183153 | -387.093661 | -387.085043 | -387.084099 | -387.126245 | 34.329 | CC1(O)C2CC=CCC12 | CC1(O)C2CC=CCC21 | false | CC1(C)C2CCCCC21 | C1=CCC2CC2C1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
114,673 | 3.14288 | 1.25436 | 1.19126 | 0.1611 | 88.85 | -0.2312 | 0.0233 | 0.2545 | 1,197.7217 | 0.209013 | -351.172658 | -351.164686 | -351.163742 | -351.204891 | 32.828 | CCC1CC2CC1C=C2 | CCC1CC2C=CC1C2 | false | CCC1CC2CCC1C2 | C1=CC2CCC1C2 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
4,199 | 4.5867 | 1.67208 | 1.6294 | 1.5774 | 61.7 | -0.2382 | -0.0151 | 0.2231 | 807.0742 | 0.0953 | -398.487937 | -398.481581 | -398.480637 | -398.518384 | 24.595 | ON=C1C2OC1C=C2 | ON=C1C2C=CC1O2 | false | CCC1C2CCC1C2 | N=C1C2C=CC1O2 | 111.1 | 27.0225 | 0.1538 | 3 | 1 |
1,290 | 4.78268 | 1.74591 | 1.36145 | 6.8096 | 57.27 | -0.2369 | 0.0368 | 0.2737 | 872.2097 | 0.137916 | -362.952198 | -362.944708 | -362.943764 | -362.984179 | 26.844 | [NH3+]CCCC([O-])=O | [NH3+]CCCC(=O)[O-] | false | CCCCC(C)C | 103.121 | 21.9961 | -2.2416 | 2 | 1 | |
114,278 | 3.0505 | 1.22811 | 1.1014 | 1.3268 | 84.87 | -0.2248 | 0.0097 | 0.2346 | 1,222.0614 | 0.183073 | -387.065742 | -387.057221 | -387.056277 | -387.09904 | 32.638 | CCC1CC2=CCOC12 | CCC1CC2=CCOC21 | false | CCC1CC2CCCC12 | C1=C2CCC2OC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
6,581 | 4.0199 | 1.94217 | 1.652 | 1.5536 | 71.88 | -0.2288 | 0.0055 | 0.2343 | 859.872 | 0.152596 | -347.773085 | -347.765623 | -347.764679 | -347.804028 | 29.964 | CC12CC(C)(O1)C=C2 | CC12C=CC(C)(C1)O2 | false | CC12CCC(C)(C1)C2 | C1=CC2CC1O2 | 110.156 | 31.652 | 1.4939 | 1 | 0 |
4,001 | 3.74173 | 1.12319 | 0.86856 | 0.8254 | 78.37 | -0.2297 | -0.051 | 0.1787 | 1,266.4262 | 0.091713 | -361.359729 | -361.350685 | -361.34974 | -361.394687 | 30.82 | CC#CC(=NO)C#C | C#CC(C#CC)=NO | false | CCCC(CC)CC | 107.112 | 31.5045 | 0.4731 | 2 | 1 | |
129,629 | 2.98264 | 1.26289 | 0.95387 | 4.9531 | 71.51 | -0.2009 | 0.0213 | 0.2222 | 1,204.6542 | 0.136838 | -455.140287 | -455.131714 | -455.13077 | -455.173762 | 31.946 | NC1=C(CCO)C=NO1 | Nc1oncc1CCO | false | CCCC1CCCC1C | c1cnoc1 | 128.131 | 31.7052 | -0.2084 | 4 | 2 |
108,386 | 2.38265 | 1.39472 | 1.12252 | 1.749 | 82.31 | -0.2284 | 0.0489 | 0.2773 | 1,184.3054 | 0.157269 | -385.818742 | -385.809675 | -385.80873 | -385.852591 | 34.117 | CCC12OCC1C2C#C | C#CC1C2COC12CC | false | CCC1C2CCC12CC | C1OC2CC12 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
83,545 | 2.27315 | 1.94184 | 1.36828 | 1.4896 | 78.74 | -0.2186 | 0.0816 | 0.3002 | 1,021.1784 | 0.172006 | -403.090023 | -403.082226 | -403.081282 | -403.121835 | 31.27 | CN1C2CCC1C21CO1 | CN1C2CCC1C21CO1 | true | CC1C2CCC1C21CC1 | C1CC2NC1C21CO1 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
19,519 | 3.86467 | 1.95517 | 1.82277 | 1.3761 | 60.41 | -0.2373 | 0.0158 | 0.2531 | 783.0043 | 0.119651 | -399.770707 | -399.763892 | -399.762948 | -399.80184 | 25.135 | COC1C2OC=NC12 | COC1C2N=COC21 | false | CCC1C2CCCC12 | C1=NC2CC2O1 | 113.116 | 27.95 | -0.1893 | 3 | 0 |
100,566 | 2.95265 | 1.03508 | 0.85755 | 3.4674 | 70.41 | -0.2538 | -0.014 | 0.2398 | 1,358.0952 | 0.146526 | -476.210586 | -476.201229 | -476.200285 | -476.24554 | 33.571 | OCC(O)C(=O)N1CC1 | O=C(C(O)CO)N1CC1 | false | CCC(C)C(C)C1CC1 | C1CN1 | 131.131 | 29.6726 | -1.8182 | 3 | 2 |
80,237 | 2.35536 | 1.85991 | 1.35982 | 2.6245 | 58.65 | -0.2685 | -0.0593 | 0.2092 | 919.4303 | 0.08909 | -493.711384 | -493.704433 | -493.703489 | -493.742833 | 26.597 | OC1C2OC(=O)C1C2=O | O=C1OC2C(=O)C1C2O | false | CC1CC2C(C)C1C2C | O=C1OC2CC1C2=O | 128.083 | 24.3838 | -1.5284 | 4 | 1 |
37,591 | 2.89316 | 2.38492 | 2.01297 | 2.1908 | 67.99 | -0.249 | 0.079 | 0.328 | 772.8057 | 0.140981 | -421.824341 | -421.819091 | -421.818147 | -421.853639 | 23.732 | C1C2C3C2C2OC3OC12 | C1C2OC3OC2C2C1C32 | false | C1C2CC3C4C1CC2C34 | C1C2OC3OC2C2C1C32 | 124.139 | 28.621 | 0.376 | 2 | 0 |
74,247 | 3.2437 | 1.2898 | 1.07154 | 1.8835 | 83.73 | -0.2231 | 0.0114 | 0.2345 | 1,167.5982 | 0.14689 | -364.758421 | -364.750054 | -364.749109 | -364.791171 | 32.336 | CC1=CC(C#C)N2CC12 | C#CC1C=C(C)C2CN12 | false | CCC1CC(C)C2CC12 | C1=CC2CN2C1 | 119.167 | 36.872 | 0.6323 | 1 | 0 |
119,701 | 2.98902 | 0.97884 | 0.87696 | 1.8823 | 78.96 | -0.2321 | 0.0735 | 0.3056 | 1,418.4338 | 0.181314 | -424.181466 | -424.171853 | -424.170908 | -424.21633 | 35.406 | CC1C2COC12CCO | CC1C2COC12CCO | true | CCCC12CCC1C2C | C1OC2CC12 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
117,405 | 4.87351 | 0.60967 | 0.54921 | 1.6295 | 84.21 | -0.2684 | 0.0225 | 0.2909 | 2,012.3022 | 0.16775 | -403.121199 | -403.110552 | -403.109608 | -403.158362 | 37.295 | CCCC(=N)OCC#C | C#CCOC(=N)CCC | false | CCCCC(C)CCC | 125.171 | 37.4197 | 1.41357 | 2 | 1 | |
65,030 | 2.43134 | 1.50037 | 1.31772 | 1.2342 | 77.49 | -0.2385 | 0.0704 | 0.309 | 1,101.432 | 0.179961 | -424.194423 | -424.184672 | -424.183728 | -424.229178 | 36.392 | CC1(CCO1)C1(O)CC1 | CC1(C2(O)CC2)CCO1 | false | CC1(C2(C)CC2)CCC1 | C1CC(C2CC2)O1 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
32,504 | 2.21887 | 1.59433 | 0.93325 | 7.1344 | 75.63 | -0.2195 | -0.0037 | 0.2158 | 1,186.0142 | 0.114052 | -416.848526 | -416.840357 | -416.839412 | -416.881528 | 29.9 | COC1=CNC=C1C#N | COc1c[nH]cc1C#N | false | CCC1CCCC1CC | c1cc[nH]c1 | 122.127 | 32.0597 | 0.89498 | 2 | 1 |
104,893 | 2.40999 | 1.23176 | 1.1027 | 3.0812 | 80.92 | -0.2463 | 0.06 | 0.3063 | 1,255.6907 | 0.207132 | -425.436561 | -425.427125 | -425.42618 | -425.4709 | 36.46 | OCC1(CO)CCCC1 | OCC1(CO)CCCC1 | true | CCC1(CC)CCCC1 | C1CCCC1 | 130.187 | 35.0726 | 0.5314 | 2 | 2 |
38,216 | 3.23126 | 1.80225 | 1.46548 | 1.5898 | 78.77 | -0.2398 | 0.0138 | 0.2537 | 937.3623 | 0.162433 | -385.865637 | -385.8592 | -385.858256 | -385.895994 | 27.904 | C1C2CC3C=CCC13O2 | C1=CC2CC3CC2(C1)O3 | false | C1CC2CC3CC2(C1)C3 | C1=CC2CC3CC2(C1)O3 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
48,044 | 7.9739 | 0.44727 | 0.42613 | 2.4591 | 79.26 | -0.2701 | -0.0718 | 0.1983 | 2,339.1671 | 0.110544 | -416.773783 | -416.763908 | -416.762963 | -416.810782 | 32.039 | O=CC#CCNCC#N | N#CCNCC#CC=O | false | CCCCCCCCC | 122.127 | 32.3227 | -0.69812 | 3 | 1 | |
2,369 | 4.02098 | 1.92546 | 1.48861 | 1.4171 | 67.57 | -0.2554 | 0.0773 | 0.3327 | 889.0313 | 0.170086 | -310.909942 | -310.901388 | -310.900444 | -310.942581 | 31.284 | CC(O)C1CC1C | CC(O)C1CC1C | true | CC(C)C1CC1C | C1CC1 | 100.161 | 28.9518 | 1.0232 | 1 | 1 |
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