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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
50,286 | 2.57854 | 1.34061 | 1.03025 | 2.0167 | 67.48 | -0.2642 | -0.0535 | 0.2107 | 1,132.0258 | 0.109687 | -457.727483 | -457.719203 | -457.718259 | -457.761297 | 29.297 | O=CC1OC2CC12C=O | O=CC1OC2CC12C=O | true | CCC1CC2CC12CC | C1OC2CC12 | 126.111 | 27.839 | -0.4583 | 3 | 0 |
78,293 | 2.77351 | 1.35112 | 1.11537 | 2.2962 | 80.14 | -0.2141 | 0.0724 | 0.2865 | 1,188.5363 | 0.168687 | -403.066213 | -403.057126 | -403.056182 | -403.09922 | 35.4 | CC1C2N1C1(C)CC21O | CC1C2N1C1(C)CC21O | true | CC1C2C1C1(C)CC21C | C1C2C1N1CC21 | 125.171 | 33.0608 | -0.0338 | 2 | 1 |
128,352 | 7.08014 | 0.90507 | 0.80729 | 4.7917 | 69.8 | -0.2511 | -0.0788 | 0.1724 | 1,327.1099 | 0.089859 | -448.929248 | -448.921151 | -448.920207 | -448.962368 | 28.03 | CNC1=NOC(=N1)C#N | CNc1noc(C#N)n1 | false | CCC1CCC(CC)C1 | c1ncon1 | 124.103 | 28.5597 | -0.01702 | 5 | 1 |
27,562 | 3.30913 | 1.19844 | 0.88462 | 4.8673 | 87.05 | -0.2602 | -0.0496 | 0.2106 | 1,260.2907 | 0.126229 | -363.707599 | -363.699635 | -363.698691 | -363.741077 | 29.296 | CC1=CC(=CC=C1)C#N | Cc1cccc(C#N)c1 | false | CCC1CCCC(C)C1 | c1ccccc1 | 117.151 | 35.894 | 1.8667 | 1 | 0 |
129,224 | 3.80043 | 1.3073 | 0.9727 | 0.9953 | 76.13 | -0.2565 | -0.1064 | 0.1501 | 1,102.1496 | 0.078126 | -427.784343 | -427.777043 | -427.776099 | -427.816484 | 26.837 | N=C1NN=NC(=N1)C#C | C#Cc1nn[nH]c(=N)n1 | false | CCC1CCCC(C)C1 | N=c1ncnn[nH]1 | 121.103 | 27.9674 | -1.33953 | 4 | 2 |
80,168 | 2.39213 | 1.53093 | 1.27903 | 1.4812 | 78.37 | -0.2326 | -0.0221 | 0.2104 | 1,099.0346 | 0.170518 | -403.151944 | -403.143133 | -403.142189 | -403.185476 | 33.291 | CC1C2C(CC1=O)N2C | CC1C(=O)CC2C1N2C | false | CC1CC2C(C)C2C1C | O=C1CC2NC2C1 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
77,505 | 1.8387 | 1.74449 | 1.25862 | 2.3125 | 79 | -0.2369 | 0.0683 | 0.3053 | 1,138.4319 | 0.18039 | -424.17938 | -424.169563 | -424.168618 | -424.213224 | 37.556 | CC1C2(O)CC1(O)C2C | CC1C2(O)CC1(O)C2C | true | CC1C2(C)CC1(C)C2C | C1C2CC1C2 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
66,077 | 2.57816 | 1.20757 | 1.1112 | 2.9223 | 73.78 | -0.2637 | -0.0475 | 0.2162 | 1,164.7541 | 0.134782 | -418.00368 | -417.994611 | -417.993667 | -418.037972 | 32.476 | CC1(NCC1C=O)C#N | CC1(C#N)NCC1C=O | false | CCC1CCC1(C)CC | C1CNC1 | 124.143 | 31.5747 | -0.31302 | 3 | 1 |
49,048 | 2.1045 | 1.75275 | 1.31505 | 3.8146 | 70.3 | -0.2511 | -0.0341 | 0.217 | 1,015.6122 | 0.124178 | -437.898283 | -437.890265 | -437.889321 | -437.931422 | 29.277 | O=CC12CCC1NC2=O | O=CC12CCC1NC2=O | true | CCC12CCC1CC2C | O=C1NC2CCC12 | 125.127 | 29.6617 | -0.5361 | 2 | 1 |
27,460 | 2.4171 | 1.66809 | 0.9976 | 5.2259 | 77.45 | -0.2352 | -0.0879 | 0.1473 | 1,094.9272 | 0.101831 | -436.716074 | -436.708627 | -436.707683 | -436.748454 | 27.944 | OC1=CC(=O)C=NC=C1 | O=c1cnccc(O)c1 | false | CC1CCCCC(C)C1 | O=c1ccccnc1 | 123.111 | 32.1718 | 0.1474 | 3 | 1 |
35,796 | 3.64662 | 1.1965 | 1.00615 | 3.8259 | 76.02 | -0.2148 | 0.0239 | 0.2387 | 1,173.1745 | 0.15093 | -398.106565 | -398.098778 | -398.097834 | -398.138921 | 30.465 | N#CC1CNC2CC2N1 | N#CC1CNC2CC2N1 | true | CCC1CCC2CC2C1 | C1CNC2CC2N1 | 123.159 | 32.7324 | -0.78772 | 3 | 2 |
44,568 | 2.79928 | 1.62029 | 1.44312 | 2.8594 | 77.61 | -0.2364 | -0.0188 | 0.2176 | 987.7291 | 0.161111 | -385.898752 | -385.891582 | -385.890638 | -385.930289 | 29.306 | O=C1CC2C3CC3CC12 | O=C1CC2C1CC1CC12 | false | CC1CC2C1CC1CC12 | O=C1CC2C1CC1CC12 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
22,404 | 6.0998 | 0.60391 | 0.57587 | 1.0973 | 87.84 | -0.2391 | 0.0104 | 0.2495 | 1,967.0884 | 0.192307 | -404.306912 | -404.296735 | -404.295791 | -404.343 | 37.193 | CCCC1CC(C1)=NO | CCCC1CC(=NO)C1 | false | CCCC1CC(CC)C1 | N=C1CCC1 | 127.187 | 36.8535 | 2.0267 | 2 | 1 |
35,919 | 3.02931 | 1.37108 | 1.05748 | 4.3259 | 79.27 | -0.2455 | 0.0285 | 0.274 | 1,147.4708 | 0.162789 | -382.072511 | -382.064734 | -382.06379 | -382.104808 | 30.508 | N#CC1NCCC2CC12 | N#CC1NCCC2CC21 | false | CCC1CCCC2CC12 | C1CC2CC2CN1 | 122.171 | 33.6177 | 0.50798 | 2 | 1 |
96,332 | 1.94819 | 1.61339 | 0.96608 | 0.5582 | 82.68 | -0.2375 | 0.0865 | 0.324 | 1,303.2766 | 0.205711 | -425.432615 | -425.423101 | -425.422157 | -425.466598 | 36.322 | CC1CCOCC(C)O1 | CC1CCOCC(C)O1 | true | CC1CCCCC(C)C1 | C1COCCOC1 | 130.187 | 35.445 | 1.2003 | 2 | 0 |
80,152 | 2.3828 | 1.73912 | 1.53573 | 2.5994 | 64.66 | -0.2377 | 0.0028 | 0.2404 | 932.1142 | 0.12462 | -474.997413 | -474.9896 | -474.988656 | -475.029229 | 30.399 | OC1C2N=COCC12O | OC1C2N=COCC12O | true | CC1C2CCCCC12C | C1=NC2CC2CO1 | 129.115 | 29.1886 | -1.4809 | 4 | 2 |
125,692 | 3.1858 | 1.25666 | 0.90628 | 3.0117 | 75.81 | -0.2122 | 0.0031 | 0.2153 | 1,233.6199 | 0.126007 | -430.253777 | -430.245048 | -430.244103 | -430.288501 | 30.795 | CC1=NNN=C1NC=N | Cc1n[nH]nc1NC=N | false | CCCC1CCCC1C | c1cn[nH]n1 | 125.135 | 33.5261 | 0.13209 | 3 | 3 |
39,133 | 3.26736 | 1.36603 | 1.22937 | 1.4538 | 81.07 | -0.2262 | 0.086 | 0.3122 | 1,109.5942 | 0.184443 | -387.065397 | -387.057728 | -387.056784 | -387.097467 | 31.128 | C1C2OCC3(CCC3)C12 | C1CC2(C1)COC1CC12 | false | C1CC2(C1)CCC1CC12 | C1CC2(C1)COC1CC12 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
51,487 | 3.88524 | 1.00344 | 0.89844 | 2.9264 | 81.05 | -0.236 | -0.0213 | 0.2147 | 1,314.998 | 0.159376 | -385.89362 | -385.885417 | -385.884472 | -385.927346 | 30.971 | O=CCC1C=CC2CC12 | O=CCC1C=CC2CC12 | true | CCCC1CCC2CC12 | C1=CC2CC2C1 | 122.167 | 34.908 | 1.3975 | 1 | 0 |
112,342 | 2.13806 | 1.42988 | 0.91238 | 5.8809 | 80.14 | -0.2187 | 0.0006 | 0.2193 | 1,288.2173 | 0.160065 | -419.268146 | -419.25891 | -419.257966 | -419.302132 | 34.742 | CCC1NC(=O)C=C1N | CCC1NC(=O)C=C1N | true | CCC1CC(C)CC1C | O=C1C=CCN1 | 126.159 | 34.4921 | -0.2626 | 2 | 2 |
47,879 | 2.25872 | 1.69211 | 1.152 | 4.0009 | 68.89 | -0.2317 | -0.0493 | 0.1824 | 1,071.8794 | 0.135746 | -458.983041 | -458.974714 | -458.97377 | -459.01653 | 30.34 | O=C1CCOCCC1=O | O=C1CCOCCC1=O | true | CC1CCCCCC1C | O=C1CCOCCC1=O | 128.127 | 30.067 | -0.065 | 3 | 0 |
25,365 | 5.88208 | 1.05635 | 0.90586 | 7.3954 | 77.91 | -0.2365 | -0.034 | 0.2025 | 1,220.7204 | 0.114382 | -416.821547 | -416.814285 | -416.813341 | -416.853719 | 26.571 | O=CC1=CN2CCC2=N1 | O=Cc1cn2c(n1)CC2 | false | CCC1CC2CCC2C1 | c1cn2c(n1)CC2 | 122.127 | 31.3185 | 0.2517 | 3 | 0 |
5,938 | 4.26383 | 1.13292 | 1.12426 | 1.7133 | 76.51 | -0.2587 | 0.0501 | 0.3088 | 1,153.0022 | 0.173352 | -348.974099 | -348.964042 | -348.963098 | -349.008208 | 37.04 | CC(C)(CO)CC#C | C#CCC(C)(C)CO | false | CCCC(C)(C)CC | 112.172 | 34.3168 | 1.0282 | 1 | 1 | |
96,623 | 3.26086 | 1.02559 | 0.82788 | 3.1558 | 74.54 | -0.2462 | -0.0639 | 0.1823 | 1,382.4907 | 0.134045 | -455.136874 | -455.127341 | -455.126397 | -455.171934 | 33.659 | CN=C(N)C(=O)C1CO1 | CN=C(N)C(=O)C1CO1 | true | CCC(C)C(C)C1CC1 | C1CO1 | 128.131 | 32.2934 | -1.0587 | 3 | 1 |
6,012 | 2.44281 | 1.95265 | 1.54437 | 1.4714 | 61.87 | -0.2571 | -0.0599 | 0.1971 | 901.4576 | 0.125996 | -420.910305 | -420.901208 | -420.900264 | -420.943793 | 32.334 | CC(=O)C(C)(O)C=O | CC(=O)C(C)(O)C=O | true | CCC(C)(C)C(C)C | 116.116 | 27.3688 | -0.4747 | 3 | 1 | |
101,680 | 4.2573 | 0.65684 | 0.59824 | 2.5351 | 86.57 | -0.249 | 0.0615 | 0.3105 | 1,977.5229 | 0.226743 | -426.641472 | -426.630016 | -426.629072 | -426.678256 | 41.974 | CCC(O)CC(O)CC | CCC(O)CC(O)CC | true | CCC(C)CC(C)CC | 132.203 | 37.2126 | 0.9183 | 2 | 2 | |
54,946 | 3.14903 | 1.08969 | 0.98478 | 3.3778 | 78.37 | -0.2379 | -0.0346 | 0.2034 | 1,254.9362 | 0.132034 | -421.799516 | -421.790169 | -421.789224 | -421.833642 | 34.855 | CC(=O)C1CC1(O)C#C | C#CC1(O)CC1C(C)=O | false | CCC1(C)CC1C(C)C | C1CC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
41,417 | 3.25565 | 1.9818 | 1.5522 | 0.4 | 73.45 | -0.2245 | 0.0763 | 0.3008 | 885.8164 | 0.150359 | -401.87702 | -401.87073 | -401.869786 | -401.907251 | 26.896 | C1CC23OCC4C2N4C13 | C1OC23CCC2N2C1C23 | false | C1CC23CCC2C2C1C23 | C1OC23CCC2N2C1C23 | 123.155 | 31.12 | -0.0158 | 2 | 0 |
92,696 | 2.7513 | 1.21836 | 0.89299 | 2.6047 | 81.19 | -0.2375 | 0.0221 | 0.2596 | 1,324.5062 | 0.182228 | -424.242837 | -424.233421 | -424.232477 | -424.276557 | 36.218 | CC1=CCC(O)CC1O | CC1=CCC(O)CC1O | true | CC1CCC(C)C(C)C1 | C1=CCCCC1 | 128.171 | 35.0046 | 0.4483 | 2 | 2 |
98,573 | 4.17852 | 0.9918 | 0.81614 | 3.1291 | 79.91 | -0.2003 | -0.0123 | 0.188 | 1,390.9436 | 0.148627 | -439.131437 | -439.122515 | -439.121571 | -439.165663 | 31.777 | COC(=O)C1=CNCC1 | COC(=O)C1=CNCC1 | true | CCC(C)C1CCCC1 | C1=CNCC1 | 127.143 | 32.7187 | 0.0366 | 3 | 1 |
121,305 | 4.32717 | 0.80202 | 0.7039 | 2.7982 | 75.8 | -0.2449 | 0.0275 | 0.2723 | 1,570.5302 | 0.17219 | -440.29079 | -440.281681 | -440.280737 | -440.325396 | 32.983 | OCCC1COC=NC1 | OCCC1CN=COC1 | false | CCCC1CCCCC1 | C1=NCCCO1 | 129.159 | 34.5038 | 0.0435 | 3 | 1 |
87,767 | 3.55903 | 1.24416 | 1.07882 | 2.4512 | 79.77 | -0.2311 | 0.0724 | 0.3035 | 1,181.9599 | 0.169746 | -403.085769 | -403.077033 | -403.076089 | -403.118659 | 34.273 | CC12CN1C1(CC1O)C2 | CC12CN1C1(CC1O)C2 | true | CC1CC12CC1(C)CC12 | C1C2CC3(CC3)N12 | 125.171 | 33.0828 | -0.0322 | 2 | 1 |
13,613 | 4.51799 | 1.25718 | 1.1288 | 3.0678 | 63.17 | -0.2537 | -0.0353 | 0.2184 | 1,059.9647 | 0.128988 | -420.876078 | -420.868042 | -420.867098 | -420.908717 | 29.759 | OCC(=O)C1CC1O | O=C(CO)C1CC1O | false | CCC(C)C1CC1C | C1CC1 | 116.116 | 26.2066 | -1.0714 | 3 | 2 |
50,248 | 2.46822 | 1.66739 | 1.2682 | 3.7337 | 69.71 | -0.2568 | -0.0287 | 0.2281 | 1,007.6574 | 0.124085 | -437.873095 | -437.865419 | -437.864475 | -437.905974 | 28.423 | N=C1OC2CC(C=O)C12 | N=C1OC2CC(C=O)C12 | true | CCC1CC2CC(C)C12 | N=C1OC2CCC12 | 125.127 | 30.2607 | 0.19747 | 3 | 1 |
74,736 | 2.33745 | 1.87805 | 1.38212 | 3.285 | 76.39 | -0.2253 | -0.0181 | 0.2072 | 995.8725 | 0.14972 | -401.967605 | -401.960163 | -401.959219 | -401.999395 | 29.588 | CC1=CC2CC(=O)C1N2 | CC1=CC2CC(=O)C1N2 | true | CC1CC2CC(C)C1C2 | O=C1CC2C=CC1N2 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
34,243 | 3.35942 | 1.61073 | 1.38769 | 5.0999 | 73.2 | -0.2429 | 0.0076 | 0.2506 | 937.633 | 0.128146 | -396.875868 | -396.869445 | -396.868501 | -396.906607 | 26.287 | N#CC12NC3CC1NC23 | N#CC12NC3CC1NC32 | false | CCC12CC3CC1CC32 | C1C2NC3C1NC23 | 121.143 | 30.5964 | -1.03532 | 3 | 2 |
882 | 6.87267 | 2.12729 | 1.64107 | 3.995 | 56.15 | -0.1889 | 0.0448 | 0.2337 | 721.2931 | 0.103178 | -340.702898 | -340.696288 | -340.695344 | -340.73311 | 24.236 | CC1=CNC(=O)N1 | Cc1c[nH]c(=O)[nH]1 | false | CC1CCC(C)C1 | O=c1[nH]cc[nH]1 | 98.105 | 26.1504 | 0.01142 | 1 | 2 |
24,311 | 3.09583 | 2.22824 | 1.4828 | 1.1129 | 74.27 | -0.2137 | -0.0225 | 0.1911 | 855.6265 | 0.127486 | -400.687348 | -400.68117 | -400.680226 | -400.717679 | 25.296 | C1C2OCC3=C2N1C=C3 | c1cn2c3c1COC3C2 | false | C1CC2CC3CCC1C23 | c1cn2c3c1COC3C2 | 121.139 | 31.962 | 1.073 | 2 | 0 |
76,028 | 2.65683 | 1.2316 | 1.08718 | 3.8963 | 72.36 | -0.2585 | -0.0154 | 0.2431 | 1,135.0693 | 0.112955 | -412.984272 | -412.975229 | -412.974285 | -413.017901 | 32.87 | NC1C(C#N)C1(N)C#N | N#CC1C(N)C1(N)C#N | false | CCC1C(C)C1(C)CC | C1CC1 | 122.131 | 29.6098 | -1.31184 | 4 | 2 |
112,179 | 2.47312 | 1.20063 | 0.99717 | 2.7692 | 76.21 | -0.2394 | 0.0255 | 0.265 | 1,292.4924 | 0.168783 | -440.314535 | -440.304411 | -440.303467 | -440.349381 | 37 | CCC1NC(=O)C1(C)O | CCC1NC(=O)C1(C)O | true | CCC1CC(C)C1(C)C | O=C1CCN1 | 129.159 | 32.8455 | -0.3542 | 2 | 2 |
120,156 | 3.01748 | 0.96139 | 0.84933 | 1.4621 | 86.9 | -0.2623 | 0.0794 | 0.3417 | 1,466.0872 | 0.205655 | -388.240274 | -388.230808 | -388.229864 | -388.274788 | 36.146 | CC12CC(C1)C2CCO | CC12CC(C1)C2CCO | true | CCCC1C2CC1(C)C2 | C1C2CC1C2 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
131,478 | 3.82071 | 1.21615 | 1.06937 | 3.2435 | 73.2 | -0.2366 | -0.0166 | 0.22 | 1,124.6499 | 0.125012 | -437.861823 | -437.854298 | -437.853353 | -437.894205 | 28.837 | OC1CC1C1=CC=NO1 | OC1CC1c1ccno1 | false | CC1CC1C1CCCC1 | c1cc(C2CC2)on1 | 125.127 | 29.8678 | 0.5228 | 3 | 1 |
127,396 | 4.72081 | 1.23072 | 1.00096 | 2.1094 | 79.08 | -0.2034 | 0.02 | 0.2234 | 1,169.9086 | 0.150969 | -398.136193 | -398.12866 | -398.127716 | -398.168035 | 29.206 | CN1CC2=CNN=C2C1 | CN1Cc2c[nH]nc2C1 | false | CC1CC2CCCC2C1 | c1[nH]nc2c1CNC2 | 123.159 | 33.7587 | 0.3551 | 2 | 1 |
70,115 | 2.45531 | 1.64714 | 1.25146 | 3.0525 | 73.4 | -0.2523 | -0.0082 | 0.2441 | 1,018.0311 | 0.124743 | -400.752197 | -400.744479 | -400.743534 | -400.7843 | 30.022 | OC12CC1C=CC2C#N | N#CC1C=CC2CC12O | false | CCC1CCC2CC12C | C1=CC2CC2C1 | 121.139 | 31.2998 | 0.44698 | 2 | 1 |
71,135 | 3.13541 | 1.64223 | 1.33208 | 3.5877 | 71.62 | -0.2355 | -0.0119 | 0.2236 | 976.5455 | 0.135711 | -421.82106 | -421.813819 | -421.812875 | -421.85243 | 29.201 | CC12CC(=O)C3C(O1)C23 | CC12CC(=O)C3C(O1)C32 | false | CC1CC2(C)CC3C1C32 | O=C1CC2OC3C1C23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
76,076 | 2.28715 | 1.39661 | 1.17966 | 2.8828 | 77 | -0.2255 | 0.0046 | 0.2301 | 1,130.5887 | 0.133545 | -417.968597 | -417.958843 | -417.957899 | -418.003323 | 35.272 | CN1C(C#C)C1C(N)=O | C#CC1C(C(N)=O)N1C | false | CCC1C(C)C1C(C)C | C1CN1 | 124.143 | 33.3664 | -1.2125 | 2 | 1 |
131,516 | 3.11577 | 1.5714 | 1.15287 | 4.3071 | 70.26 | -0.2456 | -0.0077 | 0.2379 | 1,028.1461 | 0.127396 | -434.061502 | -434.054193 | -434.053249 | -434.093478 | 27.824 | OC1CCC2=C1NN=N2 | OC1CCc2nn[nH]c21 | false | CC1CCC2CCCC12 | C1Cc2nn[nH]c2C1 | 125.131 | 29.6635 | -0.2157 | 3 | 2 |
125,015 | 2.34 | 1.86369 | 1.04539 | 5.5392 | 78.21 | -0.1982 | -0.0285 | 0.1696 | 1,087.2401 | 0.12629 | -434.106016 | -434.097821 | -434.096877 | -434.138614 | 31.022 | CC1=C(N)C(=O)C=NN1 | Cc1[nH]ncc(=O)c1N | false | CC1CCCC(C)C1C | O=c1cc[nH]nc1 | 125.131 | 34.0071 | -0.33948 | 3 | 2 |
39,842 | 2.95214 | 1.75988 | 1.39929 | 3.2517 | 71.07 | -0.2616 | 0.0541 | 0.3157 | 949.7505 | 0.136539 | -421.768776 | -421.761937 | -421.760993 | -421.799861 | 27.829 | C1CC11C2OC2C2OC12 | C1CC12C1OC1C1OC12 | false | C1C2C3CC3C3(CC3)C12 | C1CC12C1OC1C1OC12 | 124.139 | 28.989 | 0.315 | 2 | 0 |
29,731 | 3.34191 | 1.3242 | 0.95633 | 2.6842 | 89.49 | -0.1763 | 0.0113 | 0.1875 | 1,191.1018 | 0.135841 | -380.876122 | -380.866963 | -380.866019 | -380.909754 | 34.025 | CN1C(N)=CC=C1C#C | C#Cc1ccc(N)n1C | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 120.155 | 37.7604 | 0.5886 | 2 | 1 |
105,039 | 2.45161 | 1.37274 | 1.02034 | 1.0557 | 64.25 | -0.266 | -0.0496 | 0.2164 | 1,159.7104 | 0.132723 | -496.069562 | -496.060108 | -496.059164 | -496.104491 | 33.717 | OCC1(CO1)C(O)C=O | O=CC(O)C1(CO)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 132.115 | 27.8396 | -1.6925 | 4 | 2 |
111,001 | 2.37371 | 1.3791 | 1.08589 | 0.1435 | 92.42 | -0.2732 | 0.0854 | 0.3585 | 1,285.8559 | 0.230461 | -352.361982 | -352.352866 | -352.351922 | -352.395321 | 36.578 | CCC1C2CC1(C)CC2 | CCC1C2CCC1(C)C2 | false | CCC1C2CCC1(C)C2 | C1CC2CC1C2 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
114,341 | 3.36489 | 1.14916 | 1.12551 | 1.9461 | 71.02 | -0.2329 | 0.0723 | 0.3052 | 1,194.3172 | 0.158472 | -460.13568 | -460.1271 | -460.126156 | -460.169219 | 32.399 | CCC1OC2C(O)C2O1 | CCC1OC2C(O)C2O1 | true | CCC1CC2C(C)C2C1 | C1OC2CC2O1 | 130.143 | 29.8318 | -0.119 | 3 | 1 |
53,928 | 1.84781 | 1.61925 | 1.2828 | 5.8524 | 69.46 | -0.2591 | -0.02 | 0.2391 | 1,060.4498 | 0.097807 | -432.825501 | -432.815848 | -432.814904 | -432.859944 | 34.973 | NC(=N)C(O)(C#C)C#N | C#CC(O)(C#N)C(=N)N | false | CCC(C)(CC)C(C)C | 123.115 | 31.3099 | -1.18975 | 3 | 3 | |
110,047 | 2.37633 | 1.51957 | 1.05171 | 6.1123 | 68.32 | -0.2472 | 0.0239 | 0.2712 | 1,139.439 | 0.148917 | -476.260665 | -476.252013 | -476.251069 | -476.294001 | 32.516 | OCC1C(O)CNC1=O | O=C1NCC(O)C1CO | false | CCC1C(C)CCC1C | O=C1CCCN1 | 131.131 | 29.5923 | -1.9144 | 3 | 3 |
29,887 | 3.33331 | 1.47208 | 1.02773 | 7.6884 | 66.79 | -0.2466 | -0.0335 | 0.2131 | 1,073.7223 | 0.10259 | -470.072079 | -470.064354 | -470.06341 | -470.104909 | 27.823 | CN1C=NC(=O)N=C1O | Cn1cnc(=O)nc1O | false | CC1CCC(C)C(C)C1 | O=c1nc[nH]cn1 | 127.103 | 28.9378 | -1.1191 | 5 | 1 |
31,038 | 2.54544 | 1.2009 | 0.86772 | 0.6119 | 79.85 | -0.1677 | 0.0586 | 0.2264 | 1,359.5531 | 0.15896 | -419.240373 | -419.230299 | -419.229355 | -419.276038 | 36.325 | CCC1=C(O)NC(N)=C1 | CCc1cc(N)[nH]c1O | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 126.159 | 36.2479 | 0.8649 | 2 | 3 |
107,807 | 3.29122 | 1.44386 | 1.25638 | 0.4205 | 86.03 | -0.2175 | 0.021 | 0.2385 | 1,096.9966 | 0.183881 | -349.932354 | -349.924601 | -349.923656 | -349.964249 | 31.95 | CCC12CC3C(C=C1)C23 | CCC12C=CC3C(C1)C32 | false | CCC12CCC3C(C1)C32 | C1=CC2C3CC1C23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
22,695 | 2.72259 | 1.30889 | 1.0228 | 1.2196 | 81.13 | -0.2405 | 0.0305 | 0.271 | 1,170.1675 | 0.123033 | -400.611756 | -400.603607 | -400.602662 | -400.644378 | 31.472 | ON=C1C2CC1(C2)C#C | C#CC12CC(C1)C2=NO | false | CCC1C2CC1(CC)C2 | N=C1C2CC1C2 | 121.139 | 33.2115 | 0.8598 | 2 | 1 |
110,834 | 3.23213 | 1.10244 | 0.99244 | 0.971 | 90.21 | -0.2245 | 0.081 | 0.3054 | 1,359.2011 | 0.216141 | -368.373166 | -368.363337 | -368.362393 | -368.407323 | 38.117 | CCN1C2CC(C)(C)C12 | CCN1C2CC(C)(C)C21 | false | CCC1C2CC(C)(C)C12 | C1CC2NC12 | 125.215 | 38.354 | 1.489 | 1 | 0 |
130,877 | 2.70215 | 1.32981 | 0.89121 | 1.9477 | 64.17 | -0.2804 | -0.0944 | 0.186 | 1,166.743 | 0.076305 | -472.621677 | -472.614046 | -472.613102 | -472.654763 | 26.002 | O=CC1=CON=C1C=O | O=Cc1conc1C=O | false | CCC1CCCC1CC | c1cnoc1 | 125.083 | 27.278 | 0.2996 | 4 | 0 |
22,383 | 4.15943 | 1.07529 | 0.94933 | 1.8518 | 75.1 | -0.2444 | 0.0086 | 0.253 | 1,251.7418 | 0.146441 | -439.050402 | -439.04193 | -439.040986 | -439.083384 | 32.519 | CC12CC(CC1O2)=NO | CC12CC(=NO)CC1O2 | false | CCC1CC2CC2(C)C1 | N=C1CC2OC2C1 | 127.143 | 31.7335 | 0.7679 | 3 | 1 |
3,333 | 4.03519 | 3.18094 | 2.18294 | 0.3615 | 68.45 | -0.2209 | 0.0256 | 0.2465 | 660.6697 | 0.151545 | -272.588302 | -272.582429 | -272.581485 | -272.617557 | 23.936 | C1C2CCC=CC12 | C1=CC2CC2CC1 | false | C1CCC2CC2C1 | C1=CC2CC2CC1 | 94.157 | 29.971 | 1.9725 | 0 | 0 |
70,029 | 3.4339 | 1.45368 | 1.24902 | 2.7389 | 73.93 | -0.2362 | 0.0767 | 0.313 | 1,053.1564 | 0.160309 | -422.992166 | -422.984543 | -422.983598 | -423.024084 | 29.986 | CC12OC1C1COCC21 | CC12OC1C1COCC12 | false | CC12CC1C1CCCC12 | C1OCC2C1C1OC21 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
78,927 | 4.40932 | 1.36324 | 1.33625 | 1.0013 | 82.45 | -0.2154 | 0.0893 | 0.3048 | 1,053.6125 | 0.171535 | -365.930693 | -365.923126 | -365.922182 | -365.962181 | 30.813 | CN1C2C3C4C1C2C34C | CN1C2C3C1C1C2C31C | false | CC1C2C3C1C1C2C31C | N1C2C3C1C1C2C31 | 121.183 | 33.916 | 0.5647 | 1 | 0 |
58,256 | 2.70326 | 1.08058 | 0.86343 | 1.0901 | 78.94 | -0.2256 | 0.0615 | 0.2871 | 1,414.3508 | 0.191233 | -441.443363 | -441.432561 | -441.431616 | -441.479201 | 39.48 | CC(O)C(O)C1CN1C | CC(O)C(O)C1CN1C | true | CC(C)C(C)C1CC1C | C1CN1 | 131.175 | 34.1056 | -0.9579 | 3 | 2 |
128,420 | 4.76709 | 0.90044 | 0.83272 | 4.3117 | 74.17 | -0.2109 | 0.03 | 0.2409 | 1,412.6285 | 0.15022 | -431.463559 | -431.454486 | -431.453542 | -431.497923 | 32.953 | CNCC1=NNC(N)=N1 | CNCc1n[nH]c(N)n1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 127.151 | 33.5588 | -0.8937 | 4 | 3 |
132,500 | 3.10978 | 1.32339 | 0.93375 | 4.5433 | 71.04 | -0.228 | -0.0273 | 0.2007 | 1,157.6863 | 0.112355 | -461.980961 | -461.973104 | -461.972159 | -462.013237 | 29.669 | CC1=CC(F)=NC=C1O | Cc1cc(F)ncc1O | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 127.118 | 30.5968 | 1.23472 | 2 | 1 |
5,231 | 7.18431 | 1.19359 | 1.03683 | 1.1222 | 68.24 | -0.1916 | 0.0382 | 0.2298 | 1,123.5305 | 0.130269 | -383.762691 | -383.754888 | -383.753944 | -383.796659 | 27.806 | CCOC1=CC=CO1 | CCOc1ccco1 | false | CCCC1CCCC1 | c1ccoc1 | 112.128 | 29.877 | 1.6783 | 2 | 0 |
19,977 | 3.70716 | 1.55149 | 1.21393 | 2.2538 | 68.6 | -0.2438 | 0.0627 | 0.3065 | 1,018.7172 | 0.153339 | -384.897739 | -384.889605 | -384.88866 | -384.931103 | 29.599 | OC1COC1C1CC1 | OC1COC1C1CC1 | true | CC1CCC1C1CC1 | C1CC(C2CC2)O1 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
14,779 | 15.31354 | 0.55896 | 0.54667 | 4.3399 | 72.51 | -0.2586 | 0.0219 | 0.2805 | 1,983.0659 | 0.163279 | -402.181014 | -402.170958 | -402.170013 | -402.21813 | 32.681 | COCCCOC=N | COCCCOC=N | true | CCCCCCCC | 117.148 | 31.2287 | 0.64657 | 3 | 1 | |
77,815 | 2.38733 | 1.53369 | 1.32035 | 3.8861 | 73.52 | -0.2511 | 0.024 | 0.2751 | 1,055.7833 | 0.14783 | -439.089502 | -439.081087 | -439.080143 | -439.12214 | 32.3 | CC1C2C(=N)OCC12O | CC1C2C(=N)OCC12O | true | CC1CCC2(C)C(C)C12 | N=C1OCC2CC12 | 127.143 | 31.2825 | -0.00913 | 3 | 2 |
28,223 | 4.74727 | 1.26326 | 1.01678 | 1.0178 | 72.48 | -0.1939 | 0.0194 | 0.2132 | 1,144.4942 | 0.125621 | -437.909706 | -437.901893 | -437.900949 | -437.94332 | 28.011 | CC1=NC2=C(OCC2)O1 | Cc1nc2c(o1)OCC2 | false | CC1CC2CCCC2C1 | c1nc2c(o1)OCC2 | 125.127 | 30.439 | 0.91792 | 3 | 0 |
104,357 | 2.43853 | 1.46517 | 1.20726 | 2.6537 | 68.58 | -0.2682 | 0.0157 | 0.2839 | 1,092.5097 | 0.147191 | -476.235077 | -476.226134 | -476.22519 | -476.268795 | 32.899 | CC1(CO)OCOC1=N | CC1(CO)OCOC1=N | true | CCC1(C)CCCC1C | N=C1COCO1 | 131.131 | 30.2545 | -0.28103 | 4 | 2 |
131,321 | 4.83707 | 1.25886 | 1.01759 | 3.3451 | 72.16 | -0.1945 | 0.0453 | 0.2397 | 1,114.2544 | 0.12847 | -434.084889 | -434.077824 | -434.07688 | -434.116283 | 27.735 | OC1=NN2CCNC2=C1 | Oc1cc2n(n1)CCN2 | false | CC1CC2CCCC2C1 | c1cc2n(n1)CCN2 | 125.131 | 32.3815 | 0.0142 | 4 | 2 |
27,196 | 3.33619 | 1.64771 | 1.11061 | 3.1975 | 79.55 | -0.1733 | 0.0181 | 0.1914 | 1,043.5836 | 0.127407 | -396.979507 | -396.971862 | -396.970918 | -397.011555 | 29.195 | CC1=C2N=CNC2=CN1 | Cc1[nH]cc2[nH]cnc12 | false | CC1CCC2CCCC12 | c1nc2c[nH]cc2[nH]1 | 121.143 | 35.1814 | 1.19942 | 1 | 2 |
104,316 | 2.82297 | 1.33671 | 1.25664 | 2.6716 | 77.44 | -0.2483 | 0.0824 | 0.3308 | 1,135.6666 | 0.181712 | -424.212267 | -424.203303 | -424.202359 | -424.245611 | 34.37 | COC1(C)CCC2OC12 | COC1(C)CCC2OC21 | false | CCC1(C)CCC2CC21 | C1CC2OC2C1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
102,603 | 3.25282 | 0.73449 | 0.63631 | 2.48 | 84.25 | -0.2393 | 0.0525 | 0.2917 | 1,797.8213 | 0.179152 | -424.18969 | -424.178201 | -424.177257 | -424.228423 | 38.979 | COC(CO)CC#CC | CC#CCC(CO)OC | false | CCCCC(CC)CC | 128.171 | 35.9498 | 0.4071 | 2 | 1 | |
61,704 | 2.19625 | 1.25466 | 1.00051 | 1.3867 | 75.22 | -0.2628 | -0.0575 | 0.2054 | 1,231.897 | 0.119171 | -437.843818 | -437.833821 | -437.832877 | -437.879087 | 34.968 | CC(OC=N)(C=O)C#C | C#CC(C)(C=O)OC=N | false | CCCC(C)(CC)CC | 125.127 | 33.1707 | 0.20087 | 3 | 1 | |
55,696 | 3.16673 | 1.05642 | 1.02065 | 3.9235 | 71.81 | -0.2478 | 0.047 | 0.2948 | 1,258.4114 | 0.158802 | -456.362607 | -456.353121 | -456.352177 | -456.397262 | 34.96 | CC1(COC1)NC(N)=O | CC1(NC(N)=O)COC1 | false | CC(C)CC1(C)CCC1 | C1COC1 | 130.147 | 31.9431 | -0.5564 | 2 | 2 |
119,194 | 1.89409 | 1.28132 | 0.89851 | 4.7803 | 84.34 | -0.2512 | 0.0255 | 0.2767 | 1,400.0539 | 0.180874 | -383.259076 | -383.248863 | -383.247919 | -383.294442 | 36.934 | CCCC1(CN1C)C#N | CCCC1(C#N)CN1C | false | CCCC1(CC)CC1C | C1CN1 | 124.187 | 35.882 | 0.99428 | 2 | 0 |
89,330 | 1.94651 | 1.77515 | 1.10405 | 1.8542 | 83.84 | -0.2369 | 0.0219 | 0.2588 | 1,170.1594 | 0.156147 | -385.835516 | -385.826216 | -385.825272 | -385.869051 | 35.432 | CC1CC2(C)OC12C#C | C#CC12OC1(C)CC2C | false | CCC12CC1(C)CC2C | C1CC2OC12 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
27,323 | 3.39273 | 1.36676 | 0.97502 | 6.6651 | 78.17 | -0.1655 | -0.0269 | 0.1386 | 1,130.293 | 0.113509 | -453.980211 | -453.972244 | -453.971299 | -454.012188 | 31.254 | NC1=CC(=[NH2+])C([O-])=CO1 | Nc1cc(=[NH2+])c([O-])co1 | false | CC1CCC(C)C(C)C1 | [NH2+]=c1ccocc1 | 126.115 | 27.6268 | -2.4048 | 3 | 2 |
58,822 | 3.00316 | 1.25542 | 1.21633 | 1.8222 | 81.23 | -0.2258 | 0.0668 | 0.2925 | 1,174.8979 | 0.180875 | -387.022198 | -387.01338 | -387.012436 | -387.055569 | 34.536 | CC(C)C12OC1C1CC21 | CC(C)C12OC1C1CC12 | false | CC(C)C12CC1C1CC12 | C1C2C1C1OC21 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
8,921 | 2.40737 | 1.7268 | 1.28705 | 4.8427 | 68.33 | -0.2549 | 0.0244 | 0.2792 | 1,027.0181 | 0.153183 | -381.122537 | -381.113329 | -381.112385 | -381.156347 | 32.942 | CNC(C)C(O)C#N | CNC(C)C(O)C#N | true | CCC(C)C(C)CC | 114.148 | 30.1415 | -0.52122 | 3 | 2 | |
83,076 | 2.63019 | 1.46214 | 1.23279 | 2.8799 | 75.07 | -0.2365 | -0.0194 | 0.2171 | 1,058.3426 | 0.135708 | -421.830011 | -421.822098 | -421.821154 | -421.862347 | 30.488 | OC1C2CC=CC12C=O | O=CC12C=CCC1C2O | false | CCC12CCCC1C2C | C1=CC2CC2C1 | 124.139 | 31.7508 | 0.1223 | 2 | 1 |
5,387 | 4.93687 | 1.52341 | 1.26344 | 2.3519 | 72.39 | -0.248 | -0.036 | 0.2119 | 971.9973 | 0.133086 | -342.848368 | -342.841265 | -342.840321 | -342.880421 | 25.938 | CCC1=NC=NC=C1 | CCc1ccncn1 | false | CCC1CCCCC1 | c1cncnc1 | 108.144 | 31.41 | 1.039 | 2 | 0 |
86,464 | 1.85226 | 1.61954 | 0.92493 | 1.5293 | 83.16 | -0.2535 | 0.0925 | 0.3461 | 1,350.6053 | 0.204922 | -425.458198 | -425.448582 | -425.447638 | -425.491998 | 37.026 | CC1CC(C)OC(C)O1 | CC1CC(C)OC(C)O1 | true | CC1CC(C)CC(C)C1 | C1COCOC1 | 130.187 | 35.173 | 1.5463 | 2 | 0 |
123,090 | 5.34463 | 0.47585 | 0.46541 | 3.4729 | 88.69 | -0.2396 | 0.0392 | 0.2788 | 2,471.4379 | 0.215439 | -405.600237 | -405.58843 | -405.587486 | -405.640024 | 40.405 | CCCCCNC(C)=O | CCCCCNC(C)=O | true | CCCCCCC(C)C | 129.203 | 38.2087 | 1.3127 | 1 | 1 | |
15,407 | 4.55089 | 0.93973 | 0.83056 | 3.0036 | 75.14 | -0.2393 | -0.0292 | 0.2101 | 1,399.1681 | 0.163585 | -365.042499 | -365.03349 | -365.032546 | -365.076819 | 31.876 | CCCN1CC1C=O | CCCN1CC1C=O | true | CCCC1CC1CC | C1CN1 | 113.16 | 31.716 | 0.2795 | 2 | 0 |
92,013 | 2.67933 | 1.55333 | 1.17503 | 0.3056 | 87.97 | -0.2382 | 0.0778 | 0.3159 | 1,151.1646 | 0.208724 | -351.147537 | -351.139545 | -351.138601 | -351.179454 | 33.442 | CC1CC2CC2C2CC12 | CC1CC2CC2C2CC12 | true | CC1CC2CC2C2CC12 | C1CC2CC2C2CC12 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
68,320 | 3.43319 | 1.04621 | 0.93682 | 1.7698 | 81.67 | -0.2552 | 0.0596 | 0.3148 | 1,296.6953 | 0.158208 | -385.804909 | -385.796284 | -385.79534 | -385.838412 | 33.671 | OC12CC(C1)C2CC#C | C#CCC1C2CC1(O)C2 | false | CCCC1C2CC1(C)C2 | C1C2CC1C2 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
103,806 | 2.556 | 1.10093 | 0.93551 | 3.3001 | 84.07 | -0.2428 | 0.0281 | 0.2709 | 1,381.6539 | 0.192824 | -404.3872 | -404.376699 | -404.375755 | -404.42257 | 38.916 | CCC1(C)CC1C(N)=O | CCC1(C)CC1C(N)=O | true | CCC1(C)CC1C(C)C | C1CC1 | 127.187 | 35.6994 | 0.9079 | 1 | 1 |
36,348 | 5.0891 | 0.81634 | 0.77753 | 4.5561 | 77.18 | -0.2407 | 0.0343 | 0.275 | 1,459.8218 | 0.14714 | -401.926845 | -401.918146 | -401.917202 | -401.9612 | 31.55 | N#CCC1CC11CCO1 | N#CCC1CC12CCO2 | false | CCCC1CC12CCC2 | C1CC2(CC2)O1 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
23,340 | 3.76844 | 0.93161 | 0.85601 | 0.3578 | 81.48 | -0.2306 | 0.0227 | 0.2534 | 1,412.8908 | 0.15896 | -419.083568 | -419.074762 | -419.073818 | -419.117274 | 33.161 | CCC1C2NC1C2=NO | CCC1C2NC1C2=NO | true | CCC1C2CC1C2CC | N=C1C2CC1N2 | 126.159 | 33.7142 | 0.1968 | 3 | 2 |
27,976 | 3.66545 | 1.22036 | 0.9208 | 6.7214 | 71.58 | -0.2145 | -0.0221 | 0.1924 | 1,204.6747 | 0.112478 | -454.026676 | -454.018299 | -454.017355 | -454.059756 | 30.212 | CC1=CN(C=O)C(=O)N1 | Cc1cn(C=O)c(=O)[nH]1 | false | CCC1CC(C)CC1C | O=c1[nH]cc[nH]1 | 126.115 | 31.9382 | -0.47688 | 3 | 1 |
35,249 | 2.3126 | 1.57145 | 1.15176 | 1.1104 | 77.02 | -0.2397 | 0.0312 | 0.2708 | 1,106.8687 | 0.147231 | -401.856221 | -401.847641 | -401.846697 | -401.890134 | 31.842 | C#CC1NC1C1CCO1 | C#CC1NC1C1CCO1 | true | CCC1CC1C1CCC1 | C1CC(C2CN2)O1 | 123.155 | 33.9017 | -0.2511 | 2 | 1 |
41,543 | 4.10608 | 1.56009 | 1.46964 | 1.7577 | 77.8 | -0.2419 | 0.0822 | 0.3241 | 947.0005 | 0.163014 | -385.829789 | -385.823662 | -385.822718 | -385.860083 | 26.196 | C1OC2C1C1C3CC1C23 | C1OC2C1C1C3CC1C32 | false | C1CC2C1C1C3CC1C23 | C1OC2C1C1C3CC1C32 | 122.167 | 31.807 | 0.8971 | 1 | 0 |
17,438 | 2.69659 | 2.64897 | 1.90335 | 2.2913 | 66.94 | -0.2328 | 0.0658 | 0.2985 | 781.5959 | 0.142266 | -363.795869 | -363.788836 | -363.787891 | -363.826568 | 28.054 | CC1N2C3CC1(O)C23 | CC1N2C3CC1(O)C32 | false | CC1C2C3CC1(C)C32 | C1C2CN3C1C23 | 111.144 | 28.4438 | -0.4239 | 2 | 1 |
107,638 | 2.5169 | 1.49722 | 1.1223 | 3.2304 | 77.8 | -0.2472 | 0.0596 | 0.3069 | 1,148.4816 | 0.183798 | -424.223488 | -424.214774 | -424.213829 | -424.256501 | 34.328 | OCC12CC1CCC2O | OCC12CC1CCC2O | true | CCC12CC1CCC2C | C1CC2CC2C1 | 128.171 | 32.8666 | 0.1397 | 2 | 2 |
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