index int64 1 134k | A float64 0 620k | B float64 0.34 438 | C float64 0.33 283 | mu float64 0 29.6 | alpha float64 6.31 197 | homo float64 -0.43 -0.1 | lumo float64 -0.18 0.19 | gap float64 0.02 0.62 | r2 float64 19 3.37k | zpve float64 0.02 0.27 | U0 float64 -714.57 -40.48 | U float64 -714.56 -40.48 | H float64 -714.56 -40.48 | G float64 -714.6 -40.5 | Cv float64 6 47 | smiles stringlengths 1 28 | canonsmiles stringlengths 1 34 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 1 21 | scaffold stringlengths 0 31 | rdkit_WT float64 16 152 | rdkit_MR float64 3.61 43.7 | rdkit_LogP float64 -4.91 3.76 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
121,995 | 2.50694 | 0.72069 | 0.58741 | 3.4093 | 81.43 | -0.2285 | -0.0259 | 0.2026 | 1,913.8013 | 0.190349 | -441.458629 | -441.447331 | -441.446387 | -441.496931 | 38.176 | COCCN(C)CC=O | COCCN(C)CC=O | true | CCCCC(C)CCC | 131.175 | 35.437 | -0.2365 | 3 | 0 | |
94,305 | 3.2399 | 1.23425 | 1.0604 | 3.9723 | 73.99 | -0.2552 | 0.0343 | 0.2894 | 1,168.5324 | 0.147207 | -439.075815 | -439.067459 | -439.066514 | -439.10889 | 31.898 | OC1CCC11CC(=N)O1 | N=C1CC2(CCC2O)O1 | false | CC1CC2(CCC2C)C1 | N=C1CC2(CCC2)O1 | 127.143 | 31.4005 | 0.27747 | 3 | 2 |
87,616 | 2.66809 | 1.51342 | 1.12907 | 2.1966 | 75.74 | -0.2354 | -0.0166 | 0.2188 | 1,090.0444 | 0.135246 | -421.840792 | -421.832647 | -421.831703 | -421.873485 | 31.143 | OC1CC11C=CCC1=O | O=C1CC=CC12CC2O | false | CC1CCCC12CC2C | O=C1CC=CC12CC2 | 124.139 | 31.8208 | 0.2664 | 2 | 1 |
74,492 | 2.81975 | 1.341 | 1.00607 | 2.1745 | 84.28 | -0.2221 | 0.0144 | 0.2366 | 1,229.1866 | 0.171972 | -403.131995 | -403.123605 | -403.122661 | -403.164775 | 32.592 | CC1=CC2(CN2)COC1 | CC1=CC2(CN2)COC1 | true | CC1CCCC2(CC2)C1 | C1=CC2(CN2)COC1 | 125.171 | 35.3097 | 0.3049 | 2 | 1 |
119,280 | 2.12408 | 1.20532 | 0.9037 | 4.7163 | 83.03 | -0.2454 | 0.0226 | 0.268 | 1,394.0363 | 0.182658 | -383.268457 | -383.258755 | -383.25781 | -383.303331 | 35.539 | CCCC1(CCN1)C#N | CCCC1(C#N)CCN1 | false | CCCC1(CC)CCC1 | C1CNC1 | 124.187 | 35.8717 | 1.04218 | 2 | 1 |
13,248 | 5.19854 | 1.13806 | 0.98821 | 4.6383 | 66.94 | -0.2485 | 0.0298 | 0.2783 | 1,170.1818 | 0.142044 | -400.970405 | -400.962192 | -400.961248 | -401.004341 | 28.362 | N=COCC1CCO1 | N=COCC1CCO1 | true | CCCCC1CCC1 | C1COC1 | 115.132 | 29.0927 | 0.39897 | 3 | 1 |
64,515 | 4.40316 | 1.11288 | 1.09307 | 2.0572 | 68.66 | -0.2345 | 0.0601 | 0.2946 | 1,140.5777 | 0.135053 | -458.877482 | -458.869668 | -458.868724 | -458.909854 | 30.059 | OC1(C2CO2)C2COC12 | OC1(C2CO2)C2COC21 | false | CC1(C2CC2)C2CCC21 | C1OC1C1C2COC21 | 128.127 | 27.9198 | -0.8551 | 3 | 1 |
97,599 | 4.89582 | 0.57015 | 0.53758 | 4.1237 | 86.68 | -0.2522 | 0.0191 | 0.2713 | 2,057.8955 | 0.158097 | -382.057816 | -382.047179 | -382.046235 | -382.095202 | 36.834 | CCC#CC(N)CC#N | CCC#CC(N)CC#N | true | CCCCC(C)CCC | 122.171 | 36.2724 | 0.64078 | 2 | 1 | |
112,275 | 2.53724 | 1.19745 | 0.89558 | 3.4562 | 68.57 | -0.2423 | -0.0007 | 0.2416 | 1,304.7553 | 0.147069 | -476.223854 | -476.214516 | -476.213572 | -476.258582 | 33.158 | CNC1C(CO)OC1=O | CNC1C(=O)OC1CO | false | CCC1CC(C)C1CC | O=C1CCO1 | 131.131 | 29.8135 | -1.5079 | 4 | 2 |
35,177 | 3.76917 | 1.21445 | 1.08359 | 4.3211 | 75.06 | -0.2515 | 0.007 | 0.2586 | 1,109.5978 | 0.126042 | -396.829475 | -396.822234 | -396.82129 | -396.8614 | 28.042 | N#CC1NC11C2CC1N2 | N#CC1NC12C1CC2N1 | false | CCC1CC12C1CC2C1 | C1C2NC1C21CN1 | 121.143 | 30.5964 | -1.03532 | 3 | 2 |
71,455 | 4.14633 | 1.40073 | 1.25672 | 2.4899 | 69.16 | -0.242 | 0.0235 | 0.2655 | 989.6332 | 0.125644 | -437.861664 | -437.854696 | -437.853751 | -437.892769 | 28.164 | OC12CC3C1C2OC3=N | N=C1OC2C3C1CC23O | false | CC1CC2C3C1CC23C | N=C1OC2C3CC1C32 | 125.127 | 29.1465 | -0.25673 | 3 | 2 |
68,502 | 2.84528 | 1.36595 | 1.14038 | 3.326 | 71.91 | -0.2513 | -0.0166 | 0.2347 | 1,089.7604 | 0.122325 | -437.850485 | -437.842165 | -437.841221 | -437.883569 | 30.413 | CC12CC(N1C=O)C2=O | CC12CC(C1=O)N2C=O | false | CCC1C2CC1(C)C2C | O=C1C2CC1N2 | 125.127 | 29.72 | -0.4415 | 2 | 0 |
13,637 | 4.01322 | 1.2393 | 1.04926 | 3.9446 | 64.05 | -0.2516 | 0.0623 | 0.3138 | 1,126.7942 | 0.152808 | -422.048222 | -422.039459 | -422.038515 | -422.081534 | 32.582 | OCC(O)C1CC1O | OCC(O)C1CC1O | true | CCC(C)C1CC1C | C1CC1 | 118.132 | 27.2064 | -1.2796 | 3 | 3 |
107,395 | 3.22974 | 1.27619 | 1.028 | 3.0629 | 69.23 | -0.225 | 0.0454 | 0.2704 | 1,155.6964 | 0.136978 | -455.1439 | -455.135732 | -455.134788 | -455.176691 | 31.549 | NC1=NC2(CO)CC2O1 | NC1=NC2(CO)CC2O1 | true | CCC12CC(C)CC1C2 | C1=NC2CC2O1 | 128.131 | 30.9292 | -1.1653 | 4 | 2 |
18,076 | 4.53195 | 1.21745 | 1.13473 | 0.1964 | 80.78 | -0.2267 | 0.0575 | 0.2842 | 1,136.1298 | 0.153725 | -310.617901 | -310.609696 | -310.608752 | -310.652364 | 29.664 | CC#CC1C2CCC12 | CC#CC1C2CCC12 | true | CCCC1C2CCC12 | C1CC2CC12 | 106.168 | 33.154 | 1.6657 | 0 | 0 |
9,623 | 3.21935 | 1.38604 | 1.17276 | 4.5758 | 66.5 | -0.2413 | -0.021 | 0.2203 | 1,059.5969 | 0.139906 | -400.97997 | -400.971008 | -400.970063 | -401.013573 | 31.728 | CC1(CO)NC1C=O | CC1(CO)NC1C=O | true | CCC1CC1(C)CC | C1CN1 | 115.132 | 28.4785 | -1.0919 | 3 | 2 |
81,749 | 3.09061 | 1.25044 | 1.05628 | 3.5597 | 81.69 | -0.2506 | 0.0122 | 0.2628 | 1,191.5114 | 0.159311 | -382.050299 | -382.041411 | -382.040467 | -382.083585 | 33.519 | CC1C2NC2(C#N)C1C | CC1C(C)C2(C#N)NC12 | false | CCC12CC1C(C)C2C | C1CC2NC12 | 122.171 | 33.5957 | 0.50638 | 2 | 1 |
46,654 | 2.34966 | 1.76241 | 1.49101 | 4.7515 | 70.76 | -0.25 | 0.0075 | 0.2575 | 941.318 | 0.113353 | -416.785865 | -416.778215 | -416.777271 | -416.818066 | 29.018 | O=C1NCC2C(C#C)N12 | C#CC1C2CNC(=O)N12 | false | CCC1C2CCC(C)C12 | O=C1NCC2CN12 | 122.127 | 31.6467 | -0.6044 | 1 | 1 |
123,719 | 3.61173 | 1.64131 | 1.14424 | 2.7028 | 79.48 | -0.228 | 0.0134 | 0.2414 | 1,027.5307 | 0.140351 | -380.911888 | -380.905079 | -380.904135 | -380.943314 | 26.757 | C1C=CCC2=CC=NN12 | C1=CCn2nccc2C1 | false | C1CCC2CCCC2C1 | C1=CCn2nccc2C1 | 120.155 | 35.071 | 0.9954 | 2 | 0 |
92,518 | 2.44739 | 1.6869 | 1.25847 | 1.7535 | 74.6 | -0.2423 | -0.0288 | 0.2136 | 1,061.1337 | 0.159157 | -423.041909 | -423.033596 | -423.032652 | -423.075869 | 31.162 | CC1OC2CCC2C1=O | CC1OC2CCC2C1=O | true | CC1CC2CCC2C1C | O=C1COC2CCC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
93,394 | 2.81352 | 1.6224 | 1.23326 | 4.4789 | 64.28 | -0.264 | -0.0114 | 0.2525 | 997.1302 | 0.126204 | -475.025016 | -475.017614 | -475.01667 | -475.057154 | 28.49 | OC1COC(=O)C2NC12 | O=C1OCC(O)C2NC12 | false | CC1CCC(C)C2CC12 | O=C1OCCC2NC12 | 129.115 | 27.6775 | -1.7555 | 4 | 2 |
123,623 | 4.12831 | 1.55886 | 1.23408 | 2.7975 | 74.37 | -0.2177 | 0.015 | 0.2326 | 972.6323 | 0.128902 | -396.917644 | -396.911325 | -396.910381 | -396.948146 | 25.866 | C1C2N1CC1=NNC=C21 | c1[nH]nc2c1C1CN1C2 | false | C1CC2CC3CC3C2C1 | c1[nH]nc2c1C1CN1C2 | 121.143 | 31.7387 | 0.28 | 2 | 1 |
76,494 | 3.26034 | 1.03031 | 0.98251 | 1.494 | 77.02 | -0.2064 | 0.0503 | 0.2567 | 1,312.5517 | 0.169338 | -440.222034 | -440.212658 | -440.211714 | -440.256129 | 35.129 | CN1CC2(C1)C(O)C2O | CN1CC2(C1)C(O)C2O | true | CC1CC2(C1)C(C)C2C | C1CC12CNC2 | 129.159 | 31.9436 | -1.3464 | 3 | 2 |
86,750 | 4.3532 | 0.98165 | 0.91184 | 2.6027 | 76.62 | -0.2528 | 0.006 | 0.2588 | 1,307.8312 | 0.159605 | -423.004653 | -422.996191 | -422.995247 | -423.038639 | 31.746 | OC1CC(C=C1)C1CO1 | OC1C=CC(C2CO2)C1 | false | CC1CCC(C2CC2)C1 | C1=CC(C2CO2)CC1 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
108,913 | 3.62561 | 1.06535 | 1.00698 | 0.158 | 92.24 | -0.2112 | 0.0235 | 0.2347 | 1,346.4335 | 0.206052 | -351.13969 | -351.130709 | -351.129765 | -351.173142 | 35.471 | CCC1=CC2(C)CC1C2 | CCC1=CC2(C)CC1C2 | true | CCC1CC2(C)CC1C2 | C1=CC2CC1C2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
9,095 | 4.36714 | 0.97924 | 0.84602 | 2.8073 | 63.22 | -0.2679 | -0.039 | 0.2289 | 1,295.7672 | 0.127318 | -420.90871 | -420.899631 | -420.898687 | -420.943953 | 30.166 | CC(COC=O)C=O | CC(C=O)COC=O | false | CCCCC(C)CC | 116.116 | 27.244 | -0.0056 | 3 | 0 | |
7,909 | 3.48974 | 1.81152 | 1.28955 | 4.4663 | 67.99 | -0.2645 | -0.0344 | 0.2301 | 955.4472 | 0.130049 | -383.807142 | -383.799323 | -383.798379 | -383.839323 | 28.426 | CC1OC(=O)C(C)=C1 | CC1=CC(C)OC1=O | false | CC1CC(C)C(C)C1 | O=C1C=CCO1 | 112.128 | 29.311 | 0.878 | 2 | 0 |
130,738 | 3.16211 | 1.27875 | 1.02059 | 3.4367 | 60.42 | -0.274 | -0.046 | 0.228 | 1,089.1531 | 0.078692 | -464.986506 | -464.978939 | -464.977995 | -465.01984 | 26.157 | O=C1NN=NN1CC#N | N#CCn1nn[nH]c1=O | false | CCCC1CCCC1C | O=c1[nH]nn[nH]1 | 125.091 | 26.2557 | -1.51002 | 5 | 1 |
110,174 | 1.63141 | 1.17042 | 1.00046 | 2.5312 | 74.45 | -0.2741 | -0.0251 | 0.249 | 1,337.7658 | 0.119624 | -434.087199 | -434.075415 | -434.074471 | -434.125851 | 38.061 | [NH3+]CC1C([N-]C1=O)C#N | N#CC1[N-]C(=O)C1C[NH3+] | false | CCC1CC(C)C1CC | O=C1CC[N-]1 | 125.131 | 29.0121 | -1.34942 | 2 | 1 |
103,447 | 3.61983 | 1.17654 | 1.16807 | 1.1145 | 71.01 | -0.2414 | 0.0118 | 0.2532 | 1,119.072 | 0.147683 | -439.071626 | -439.063137 | -439.062193 | -439.10484 | 31.648 | CC1(CO)C2OC=NC12 | CC1(CO)C2N=COC21 | false | CCC1(C)C2CCCC21 | C1=NC2CC2O1 | 127.143 | 32.3458 | -0.2057 | 3 | 1 |
95,746 | 3.00397 | 1.16778 | 0.8794 | 1.5002 | 80.61 | -0.2371 | -0.0258 | 0.2112 | 1,278.5414 | 0.135089 | -421.791509 | -421.782839 | -421.781895 | -421.824772 | 32.617 | OC1COCC(=C1)C#C | C#CC1=CC(O)COC1 | false | CCC1CCCC(C)C1 | C1=CCOCC1 | 124.139 | 33.7418 | -0.0629 | 2 | 1 |
90,123 | 3.33823 | 1.45651 | 1.41693 | 2.0442 | 81.1 | -0.2048 | 0.0691 | 0.2739 | 1,033.7418 | 0.17181 | -403.030151 | -403.022813 | -403.021868 | -403.061438 | 30.373 | CN1CC23CC(CO2)C13 | CN1CC23CC(CO2)C13 | true | CC1CC23CCC(C2)C13 | C1OC23CNC2C1C3 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
64,205 | 2.38897 | 1.48835 | 1.3705 | 2.3034 | 78.12 | -0.2378 | 0.0643 | 0.3021 | 1,095.6668 | 0.18117 | -424.202656 | -424.193571 | -424.192627 | -424.236177 | 35.185 | CC1(O)COC11CCC1 | CC1(O)COC12CCC2 | false | CC1(C)CCC12CCC2 | C1CC2(C1)CCO2 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
106,383 | 3.34003 | 1.42041 | 1.25011 | 1.5681 | 81.2 | -0.2473 | 0.0906 | 0.338 | 1,102.3417 | 0.183602 | -387.054503 | -387.046677 | -387.045733 | -387.086679 | 31.959 | CCC12CC(O1)C1CC21 | CCC12CC(O1)C1CC12 | false | CCC12CC(C1)C1CC12 | C1C2OC1C1CC21 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
113,373 | 2.34543 | 1.00555 | 0.85376 | 1.1062 | 82.42 | -0.2448 | 0.0785 | 0.3233 | 1,492.5751 | 0.20316 | -425.399372 | -425.388451 | -425.387507 | -425.435474 | 39.574 | CCC1(CC1CO)OC | CCC1(OC)CC1CO | false | CCC1CC1(CC)CC | C1CC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
59,101 | 2.14679 | 1.53292 | 1.12995 | 3.4695 | 71.05 | -0.2733 | 0.0074 | 0.2806 | 1,157.416 | 0.157818 | -460.198298 | -460.188947 | -460.188003 | -460.232444 | 34.511 | CC(O)C1C(C)OC1=O | CC(O)C1C(=O)OC1C | false | CC(C)C1C(C)CC1C | O=C1CCO1 | 130.143 | 30.7248 | -0.0713 | 3 | 1 |
132,969 | 3.05622 | 1.36703 | 0.95074 | 6.0683 | 80.44 | -0.1916 | -0.0089 | 0.1827 | 1,174.5209 | 0.12539 | -442.061135 | -442.053137 | -442.052193 | -442.093979 | 29.835 | CN1C=CC(=N)C(F)=C1 | Cn1ccc(=N)c(F)c1 | false | CC1CCC(C)C(C)C1 | N=c1cc[nH]cc1 | 126.134 | 31.2257 | 0.64367 | 2 | 1 |
131,259 | 3.39356 | 1.6809 | 1.12412 | 4.7677 | 65.58 | -0.1984 | -0.0002 | 0.1982 | 968.8985 | 0.09139 | -448.914457 | -448.906967 | -448.906022 | -448.947121 | 27.383 | OC1=CNC2=C1N=NN2 | Oc1c[nH]c2[nH]nnc12 | false | CC1CCC2CCCC12 | c1cc2nn[nH]c2[nH]1 | 124.103 | 29.9042 | -0.0084 | 3 | 3 |
45,325 | 2.96616 | 1.66459 | 1.31248 | 3.7472 | 65.54 | -0.2465 | 0.0084 | 0.255 | 952.4143 | 0.114961 | -453.966928 | -453.959759 | -453.958815 | -453.99918 | 26.682 | O=C1NC2CN=COC12 | O=C1NC2CN=COC12 | true | CC1CC2CCCCC12 | O=C1NC2CN=COC12 | 126.115 | 30.1627 | -1.0881 | 3 | 1 |
58,986 | 2.98243 | 1.07746 | 0.93358 | 1.1075 | 83.84 | -0.2394 | 0.0305 | 0.27 | 1,396.3581 | 0.193692 | -404.387608 | -404.377644 | -404.3767 | -404.423225 | 36.195 | CC(C)C1=NC(C)CO1 | CC1COC(C(C)C)=N1 | false | CC1CCC(C(C)C)C1 | C1=NCCO1 | 127.187 | 37.687 | 1.4596 | 2 | 0 |
113,947 | 3.40539 | 0.78393 | 0.70474 | 1.1147 | 91.15 | -0.2199 | 0.0868 | 0.3067 | 1,732.4541 | 0.216955 | -368.370422 | -368.360457 | -368.359513 | -368.406085 | 37.247 | CCN1CC1CC1CC1 | CCN1CC1CC1CC1 | true | CCC1CC1CC1CC1 | C1CC1CC1CN1 | 125.215 | 38.376 | 1.4906 | 1 | 0 |
41,516 | 2.92807 | 1.90035 | 1.45923 | 1.2403 | 79.86 | -0.2311 | -0.0008 | 0.2304 | 942.4637 | 0.162891 | -385.860191 | -385.85359 | -385.852645 | -385.890795 | 27.979 | C1OC2C3CCC=C1C23 | C1=C2COC3C(CC1)C23 | false | C1CC2CCC3C(C1)C23 | C1=C2COC3C(CC1)C23 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
47,802 | 2.1966 | 1.88583 | 1.23061 | 1.7768 | 78.8 | -0.2278 | -0.0241 | 0.2037 | 1,066.9146 | 0.173042 | -403.147021 | -403.139127 | -403.138182 | -403.179338 | 31.129 | O=C1CCCCN2CC12 | O=C1CCCCN2CC12 | true | CC1CCCCC2CC12 | O=C1CCCCN2CC12 | 125.171 | 34.219 | 0.4236 | 2 | 0 |
119,822 | 4.36113 | 0.75387 | 0.67498 | 2.4257 | 78.66 | -0.2404 | -0.0163 | 0.2241 | 1,632.9079 | 0.158017 | -423.056406 | -423.047102 | -423.046158 | -423.091707 | 33.511 | OCCC1=CCC(=O)C1 | O=C1CC=C(CCO)C1 | false | CCCC1CCC(C)C1 | O=C1CC=CC1 | 126.155 | 34.0268 | 0.6581 | 2 | 1 |
63,859 | 2.3452 | 1.57487 | 1.26345 | 0.8656 | 82.53 | -0.2304 | 0.0336 | 0.264 | 1,091.7642 | 0.156081 | -385.827696 | -385.818587 | -385.817643 | -385.860748 | 35.527 | CC1(C)OC2CC12C#C | C#CC12CC1OC2(C)C | false | CCC12CC1CC2(C)C | C1OC2CC12 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
67,380 | 2.70304 | 1.5578 | 1.40142 | 3.5552 | 79.39 | -0.2278 | -0.0067 | 0.2211 | 1,026.8255 | 0.160438 | -385.902567 | -385.895007 | -385.894063 | -385.934344 | 30.348 | CC12C3CC1CC(=O)C23 | CC12C3CC(=O)C1C2C3 | false | CC1CC2CC3C1C23C | O=C1CC2CC3C1C23 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
111,517 | 2.88866 | 1.42673 | 1.19784 | 3.0575 | 69.64 | -0.2551 | 0.0758 | 0.3309 | 1,078.1847 | 0.160933 | -460.151618 | -460.143718 | -460.142774 | -460.183878 | 31.386 | OCC1C2OC2CC1O | OCC1C(O)CC2OC21 | false | CCC1C(C)CC2CC21 | C1CC2OC2C1 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
44,470 | 3.98288 | 1.39381 | 1.26141 | 2.7634 | 76.52 | -0.2262 | -0.0209 | 0.2053 | 1,020.303 | 0.148906 | -401.888881 | -401.882096 | -401.881151 | -401.91998 | 28.377 | O=C1CN2C3CC2(C3)C1 | O=C1CN2C3CC2(C1)C3 | false | CC1CC2C3CC2(C1)C3 | O=C1CN2C3CC2(C1)C3 | 123.155 | 32.083 | 0.176 | 2 | 0 |
61,873 | 4.01855 | 0.70505 | 0.68435 | 1.191 | 77.26 | -0.2379 | -0.038 | 0.1999 | 1,670.316 | 0.166254 | -440.292126 | -440.281285 | -440.280341 | -440.32963 | 36.976 | CN(CC=O)CC(C)=O | CC(=O)CN(C)CC=O | false | CCCC(C)CC(C)C | 129.159 | 34.242 | -0.2939 | 3 | 0 | |
36,640 | 5.70544 | 0.79944 | 0.78177 | 1.1952 | 83.03 | -0.2538 | 0.0343 | 0.2881 | 1,498.7245 | 0.158389 | -385.787379 | -385.778954 | -385.77801 | -385.82138 | 31.884 | C#CCOC1C2CC1C2 | C#CCOC1C2CC1C2 | true | CCCCC1C2CC1C2 | C1C2CC1C2 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
15,954 | 3.24737 | 1.86306 | 1.37041 | 1.1651 | 70.51 | -0.2331 | 0.0365 | 0.2696 | 917.1171 | 0.128926 | -346.530328 | -346.522683 | -346.521738 | -346.562405 | 28.859 | C#CC1COC11CC1 | C#CC1COC12CC2 | false | CCC1CCC12CC2 | C1CC2(CC2)O1 | 108.14 | 30.24 | 0.7986 | 1 | 0 |
53,179 | 3.13024 | 1.05896 | 0.94334 | 1.5598 | 77.13 | -0.2376 | 0.0438 | 0.2814 | 1,307.7073 | 0.133933 | -421.756995 | -421.747894 | -421.74695 | -421.792529 | 32.364 | CC#CC1C2OC2C1O | CC#CC1C(O)C2OC12 | false | CCCC1C(C)C2CC12 | C1CC2OC12 | 124.139 | 31.6078 | -0.2322 | 2 | 1 |
128,885 | 6.59806 | 1.05652 | 0.9214 | 7.4706 | 77.6 | -0.2582 | -0.0246 | 0.2336 | 1,188.1742 | 0.103923 | -395.730164 | -395.723189 | -395.722245 | -395.761896 | 25.736 | N#CC1=NN2CCC2=C1 | N#Cc1cc2n(n1)CC2 | false | CCC1CC2CCC2C1 | c1cc2n(n1)CC2 | 119.127 | 30.646 | 0.31088 | 3 | 0 |
90,604 | 2.40555 | 1.67576 | 1.23039 | 4.0969 | 73.11 | -0.2333 | 0.0364 | 0.2697 | 1,054.6429 | 0.147739 | -439.086873 | -439.078261 | -439.077316 | -439.120263 | 31.7 | CN1C2C(O)CC2C1=O | CN1C(=O)C2CC(O)C21 | false | CC1CC2C(C)C(C)C12 | O=C1NC2CCC12 | 127.143 | 30.6718 | -0.7922 | 2 | 1 |
104,181 | 2.32706 | 1.49007 | 1.17672 | 0.598 | 81.15 | -0.2514 | 0.0814 | 0.3328 | 1,196.902 | 0.204422 | -425.446944 | -425.43698 | -425.436035 | -425.481646 | 37.581 | COC1(C)CCC(C)O1 | COC1(C)CCC(C)O1 | true | CCC1(C)CCC(C)C1 | C1CCOC1 | 130.187 | 35.195 | 1.5479 | 2 | 0 |
85,566 | 2.77064 | 1.36306 | 0.95517 | 0.9383 | 72.59 | -0.2497 | -0.0301 | 0.2196 | 1,199.4028 | 0.148011 | -439.15439 | -439.14573 | -439.144786 | -439.188268 | 32.049 | CC1CC(=O)CNC1=O | CC1CC(=O)CNC1=O | true | CC1CCC(C)C(C)C1 | O=C1CCC(=O)NC1 | 127.143 | 31.7977 | -0.2885 | 2 | 1 |
14,485 | 4.70065 | 1.79103 | 1.71918 | 1.5072 | 67.99 | -0.2152 | 0.0757 | 0.2909 | 817.8559 | 0.129104 | -346.49057 | -346.483695 | -346.48275 | -346.521001 | 27.714 | CC12C3C4C1C4(O)C23 | CC12C3C4C1C4(O)C32 | false | CC12C3C4C1C4(C)C32 | C12C3C1C1C2C31 | 108.14 | 27.0168 | 0.243 | 1 | 1 |
22,154 | 2.04152 | 1.17264 | 0.90081 | 2.0967 | 72.08 | -0.2451 | -0.0291 | 0.216 | 1,337.974 | 0.143209 | -476.173775 | -476.163412 | -476.162468 | -476.210748 | 35.512 | CC(COCC=O)=NO | CC(COCC=O)=NO | true | CCCCCC(C)CC | 131.131 | 31.7785 | 0.052 | 4 | 1 | |
74,822 | 3.54346 | 1.29656 | 1.07639 | 0.7796 | 77.51 | -0.241 | 0.0097 | 0.2508 | 1,130.22 | 0.12295 | -400.720989 | -400.712881 | -400.711937 | -400.753482 | 31.022 | CC1=NC2CC2(O1)C#C | C#CC12CC1N=C(C)O2 | false | CCC12CC(C)CC1C2 | C1=NC2CC2O1 | 121.139 | 34.163 | 0.5793 | 2 | 0 |
48,173 | 3.90785 | 0.85889 | 0.80411 | 2.0534 | 70.1 | -0.2641 | -0.0832 | 0.1809 | 1,446.2609 | 0.134039 | -458.977561 | -458.968419 | -458.967475 | -459.013012 | 31.732 | O=CC(=O)OCC1CC1 | O=CC(=O)OCC1CC1 | true | CCC(C)CCC1CC1 | C1CC1 | 128.127 | 29.747 | 0.1385 | 3 | 0 |
129,824 | 4.701 | 1.00882 | 0.87982 | 3.7966 | 69.46 | -0.2204 | 0.0044 | 0.2248 | 1,268.4744 | 0.113022 | -453.914985 | -453.907162 | -453.906218 | -453.947753 | 29.102 | NC1=CC(=NO1)C1CO1 | Nc1cc(C2CO2)no1 | false | CC1CCC(C2CC2)C1 | c1cc(C2CO2)no1 | 126.115 | 29.6084 | 0.3281 | 4 | 1 |
28,735 | 3.81401 | 0.97396 | 0.82401 | 3.2071 | 71 | -0.2074 | -0.0301 | 0.1772 | 1,339.0401 | 0.11215 | -453.983478 | -453.974946 | -453.974001 | -454.018135 | 29.988 | NC1=CN=C(CC=O)O1 | Nc1cnc(CC=O)o1 | false | CCCC1CCC(C)C1 | c1cocn1 | 126.115 | 30.6834 | -0.0018 | 4 | 1 |
91,411 | 2.53219 | 1.78597 | 1.30273 | 2.3336 | 75 | -0.2383 | -0.016 | 0.2222 | 1,023.5023 | 0.160084 | -423.036401 | -423.02856 | -423.027616 | -423.068866 | 30.747 | CC1OC2CC(C2)C1=O | CC1OC2CC(C2)C1=O | true | CC1CC2CC(C2)C1C | O=C1COC2CC1C2 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
40,097 | 3.70508 | 1.32821 | 1.14733 | 1.4804 | 74.69 | -0.2351 | 0.0711 | 0.3062 | 1,104.5113 | 0.160498 | -422.990449 | -422.982915 | -422.981971 | -423.022741 | 29.562 | C1CC11OC2COCC12 | C1OCC2C1OC21CC1 | false | C1CC2CC3(CC3)C2C1 | C1OCC2C1OC21CC1 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
102,190 | 2.38033 | 1.1071 | 0.81738 | 4.7827 | 72.69 | -0.2727 | 0.0342 | 0.3069 | 1,386.1498 | 0.14538 | -439.061212 | -439.051458 | -439.050514 | -439.097017 | 33.563 | COC(CC#N)C1CO1 | COC(CC#N)C1CO1 | true | CCCC(CC)C1CC1 | C1CO1 | 127.143 | 30.767 | 0.31388 | 3 | 0 |
72,800 | 2.58297 | 1.75841 | 1.30402 | 1.7516 | 76.93 | -0.2227 | 0.0224 | 0.2452 | 1,021.9852 | 0.162033 | -419.201718 | -419.19396 | -419.193016 | -419.233493 | 31.198 | OC12CNC1=NCCC2 | OC12CCCN=C1NC2 | false | CC12CCCCC1CC2 | C1CN=C2NCC2C1 | 126.159 | 34.4885 | -0.487 | 3 | 2 |
109,063 | 4.08846 | 1.3912 | 1.25428 | 1.1387 | 72.3 | -0.2363 | 0.0234 | 0.2597 | 1,033.1627 | 0.137929 | -417.966006 | -417.958904 | -417.95796 | -417.997591 | 27.651 | COC1=NC2CC3C2N13 | COC1=NC2CC3C2N13 | true | CCC1CC2CC3C1C23 | C1=NC2CC3C2N13 | 124.143 | 32.264 | -0.1725 | 3 | 0 |
112,644 | 2.27297 | 1.17225 | 0.84895 | 0.2017 | 95.34 | -0.2247 | 0.0338 | 0.2585 | 1,497.8151 | 0.228634 | -352.388042 | -352.377784 | -352.37684 | -352.422887 | 38.989 | CCC1CC(C)=CC1C | CCC1CC(C)=CC1C | true | CCC1CC(C)CC1C | C1=CCCC1 | 124.227 | 41.319 | 2.9987 | 0 | 0 |
129,903 | 3.43134 | 1.78545 | 1.18185 | 0.8252 | 65.87 | -0.2239 | -0.0336 | 0.1903 | 940.0592 | 0.092706 | -445.079265 | -445.072491 | -445.071546 | -445.110375 | 25.66 | NC1=CN=C2NN=NN12 | Nc1cnc2[nH]nnn12 | false | CC1CCC2CCCC12 | c1cn2nn[nH]c2n1 | 124.107 | 29.5451 | -0.9654 | 5 | 2 |
92,098 | 2.83521 | 1.41519 | 1.04127 | 1.7329 | 80.45 | -0.2235 | 0.0039 | 0.2274 | 1,167.821 | 0.172854 | -403.117627 | -403.109618 | -403.108673 | -403.149855 | 32.124 | OC1CC2CN2CC=C1 | OC1C=CCN2CC2C1 | false | CC1CCCC2CC2C1 | C1=CCN2CC2CC1 | 125.171 | 35.1248 | -0.0086 | 2 | 1 |
10,904 | 3.17203 | 2.05315 | 1.42112 | 2.4976 | 65.98 | -0.2396 | -0.012 | 0.2276 | 884.0736 | 0.129276 | -383.72948 | -383.721687 | -383.720742 | -383.761431 | 29.189 | CC1C2CC2(O)C1=O | CC1C(=O)C2(O)CC12 | false | CC1C(C)C2(C)CC12 | O=C1CC2CC12 | 112.128 | 27.2278 | -0.0438 | 2 | 1 |
82,604 | 3.92041 | 1.36738 | 1.29139 | 0.9226 | 82.8 | -0.2003 | 0.0874 | 0.2877 | 1,084.8683 | 0.184206 | -383.195528 | -383.187829 | -383.186885 | -383.227168 | 31.471 | CN1C2CC3C1C2N3C | CN1C2CC3C1C2N3C | true | CC1C2CC3C(C)C2C13 | C1C2NC3C1NC23 | 124.187 | 35.295 | -0.2447 | 2 | 0 |
64,607 | 2.54302 | 1.53085 | 1.26121 | 4.0256 | 68.43 | -0.2464 | -0.061 | 0.1855 | 1,021.3668 | 0.110679 | -457.792226 | -457.784086 | -457.783142 | -457.825263 | 30.126 | OC1(C=O)C=CCC1=O | O=CC1(O)C=CCC1=O | false | CCC1(C)CCCC1C | O=C1CC=CC1 | 126.111 | 29.7778 | -0.5546 | 3 | 1 |
72,833 | 2.64905 | 1.55676 | 1.30048 | 4.0843 | 72.8 | -0.2529 | 0.0263 | 0.2792 | 1,035.1552 | 0.148713 | -439.090885 | -439.082927 | -439.081982 | -439.123413 | 30.784 | OC12CCC1C(=N)OC2 | N=C1OCC2(O)CCC12 | false | CC1CCC2(C)CCC12 | N=C1OCC2CCC12 | 127.143 | 31.3525 | 0.13497 | 3 | 2 |
119,797 | 5.00008 | 0.84524 | 0.77334 | 1.5038 | 82.26 | -0.2225 | 0.0208 | 0.2433 | 1,520.7512 | 0.171305 | -403.116273 | -403.107558 | -403.106614 | -403.150267 | 32.387 | COCC1=CC2NC2C1 | COCC1=CC2NC2C1 | true | CCCC1CC2CC2C1 | C1=CC2NC2C1 | 125.171 | 35.2877 | 0.3033 | 2 | 1 |
115,404 | 3.19892 | 1.04684 | 0.89489 | 3.8563 | 75.58 | -0.2147 | 0.0566 | 0.2714 | 1,353.3017 | 0.159669 | -456.353552 | -456.344057 | -456.343113 | -456.388714 | 33.583 | CN=C1NC(CO)CO1 | CN=C1NC(CO)CO1 | true | CCC1CCC(CC)C1 | N=C1NCCO1 | 130.147 | 33.3205 | -1.0471 | 3 | 2 |
129,740 | 3.20876 | 1.47508 | 1.05147 | 5.2914 | 64.14 | -0.222 | -0.0213 | 0.2007 | 1,046.6259 | 0.089357 | -486.034352 | -486.026823 | -486.025879 | -486.066615 | 27.909 | NC1=C(OC=N)N=NO1 | N=COc1nnoc1N | false | CCCC1CCCC1C | c1conn1 | 128.091 | 28.1221 | -0.36233 | 6 | 2 |
33,647 | 3.31386 | 1.5073 | 1.4104 | 4.6867 | 75.16 | -0.2517 | -0.0249 | 0.2268 | 945.1377 | 0.115472 | -379.640905 | -379.634417 | -379.633473 | -379.671727 | 26.203 | N#CC12C3NC1C=CC23 | N#CC12C3C=CC1C2N3 | false | CCC12C3CCC1C2C3 | C1=CC2C3NC1C23 | 118.139 | 31.3877 | 0.03638 | 2 | 1 |
14,162 | 3.49621 | 2.34059 | 1.89832 | 1.9555 | 64.12 | -0.2333 | 0.0042 | 0.2375 | 754.9353 | 0.129609 | -383.688225 | -383.681207 | -383.680262 | -383.718809 | 28.02 | CC1(O)C2OC1C=C2 | CC1(O)C2C=CC1O2 | false | CC1(C)C2CCC1C2 | C1=CC2CC1O2 | 112.128 | 28.4248 | 0.0746 | 2 | 1 |
47,316 | 3.04286 | 1.3548 | 1.0345 | 3.7642 | 62.51 | -0.2781 | -0.0221 | 0.2559 | 1,099.1937 | 0.113105 | -494.95169 | -494.943925 | -494.942981 | -494.984861 | 28.113 | O=C1CCOC(=O)CO1 | O=C1CCOC(=O)CO1 | true | CC1CCCC(C)CC1 | O=C1CCOC(=O)CO1 | 130.099 | 26.535 | -0.5235 | 4 | 0 |
131,217 | 4.12042 | 0.96089 | 0.81498 | 4.4162 | 67.76 | -0.2341 | 0.0165 | 0.2507 | 1,313.8776 | 0.102216 | -432.900828 | -432.892731 | -432.891787 | -432.934485 | 29.224 | OC1=CC(CC#N)=NN1 | N#CCc1cc(O)[nH]n1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 123.115 | 29.5695 | 0.18138 | 3 | 2 |
47,839 | 2.47712 | 1.54708 | 1.06767 | 4.3424 | 77.48 | -0.2459 | -0.0084 | 0.2374 | 1,141.6538 | 0.161164 | -423.061723 | -423.053722 | -423.052778 | -423.094273 | 31.066 | O=C1CC=CCCCO1 | O=C1CC=CCCCO1 | true | CC1CCCCCCC1 | O=C1CC=CCCCO1 | 126.155 | 33.95 | 1.2697 | 2 | 0 |
101,618 | 2.71794 | 0.82043 | 0.73454 | 2.5379 | 80.75 | -0.2576 | 0.0458 | 0.3034 | 1,629.9731 | 0.17946 | -424.190803 | -424.180022 | -424.179078 | -424.226984 | 39.476 | CC(CC(O)CO)C#C | C#CC(C)CC(O)CO | false | CCC(C)CC(C)CC | 128.171 | 35.7066 | -0.001 | 2 | 2 | |
76,688 | 3.16425 | 1.03916 | 0.95206 | 3.6043 | 74.9 | -0.2251 | 0.0464 | 0.2716 | 1,309.7346 | 0.171065 | -440.224606 | -440.215531 | -440.214587 | -440.258576 | 34.484 | OC1C(O)C1CC1CN1 | OC1C(O)C1CC1CN1 | true | CC1C(C)C1CC1CC1 | C1CC1CC1CN1 | 129.159 | 31.9113 | -1.3001 | 3 | 3 |
50,085 | 3.75788 | 0.95767 | 0.85526 | 3.4444 | 74.44 | -0.2524 | -0.0003 | 0.2521 | 1,358.6948 | 0.147249 | -439.05208 | -439.043472 | -439.042528 | -439.086629 | 30.476 | O=CN1CC1C1CCO1 | O=CN1CC1C1CCO1 | true | CCC1CC1C1CCC1 | C1CC(C2CN2)O1 | 127.143 | 30.915 | -0.3841 | 2 | 0 |
96,134 | 2.35361 | 1.59032 | 1.19189 | 0.0797 | 91.33 | -0.2773 | 0.0789 | 0.3562 | 1,186.6018 | 0.232663 | -352.368355 | -352.360063 | -352.359119 | -352.400489 | 34.68 | CC1CCCC2CC1C2 | CC1CCCC2CC1C2 | true | CC1CCCC2CC1C2 | C1CCC2CC(C1)C2 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
114,828 | 3.07531 | 1.24732 | 1.17849 | 1.5064 | 84.14 | -0.2353 | 0.0803 | 0.3156 | 1,205.751 | 0.208808 | -388.311846 | -388.303702 | -388.302758 | -388.344462 | 32.744 | CCC1CC2COC1C2 | CCC1CC2COC1C2 | true | CCC1CC2CCC1C2 | C1CC2CC1CO2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
9,206 | 6.91525 | 0.85482 | 0.77154 | 2.9571 | 66.79 | -0.2507 | -0.03 | 0.2207 | 1,435.7629 | 0.139937 | -401.051908 | -401.042511 | -401.041567 | -401.088477 | 31.351 | CCC(=O)CNC=O | CCC(=O)CNC=O | true | CCCCC(C)CC | 115.132 | 29.3647 | -0.2885 | 2 | 1 | |
62,243 | 5.25085 | 0.53578 | 0.50235 | 1.9054 | 74.54 | -0.2594 | -0.0307 | 0.2287 | 2,052.6349 | 0.14477 | -439.102328 | -439.092015 | -439.091071 | -439.139376 | 34.973 | OC(CCCC=O)C#N | N#CC(O)CCCC=O | false | CCCCCC(C)CC | 127.143 | 31.5348 | 0.24008 | 3 | 1 | |
22,816 | 2.75505 | 1.43845 | 1.01277 | 1.4136 | 76.51 | -0.2454 | -0.0016 | 0.2437 | 1,160.2404 | 0.148119 | -439.053889 | -439.045569 | -439.044624 | -439.0869 | 32.364 | ON=C1CCC=CC1O | ON=C1CCC=CC1O | true | CCC1CCCCC1C | N=C1CC=CCC1 | 127.143 | 33.6023 | 0.5275 | 3 | 2 |
131,371 | 3.51838 | 1.68083 | 1.13781 | 5.1835 | 64.84 | -0.212 | 0.0148 | 0.2268 | 961.1688 | 0.092842 | -448.941495 | -448.934547 | -448.933603 | -448.972611 | 26.538 | OC1=NNC2=C1N=CN2 | Oc1n[nH]c2[nH]cnc12 | false | CC1CCC2CCCC12 | c1nc2cn[nH]c2[nH]1 | 124.103 | 29.9042 | -0.0084 | 3 | 3 |
24,800 | 3.87767 | 1.30085 | 0.97408 | 4.34 | 67.78 | -0.2876 | -0.1037 | 0.1839 | 1,078.7745 | 0.067353 | -447.747266 | -447.740324 | -447.73938 | -447.779424 | 24.614 | N=C1N=COC(=N1)C#N | N#Cc1nc(=N)nco1 | false | CCC1CCCC(C)C1 | N=c1ncocn1 | 122.087 | 24.8677 | -0.57925 | 5 | 1 |
21,920 | 3.58408 | 1.80385 | 1.21994 | 4.2334 | 56.51 | -0.2224 | 0.0018 | 0.2242 | 908.309 | 0.096578 | -431.906612 | -431.899239 | -431.898295 | -431.938841 | 26.161 | OCC1=C(O)N=NN1 | OCc1[nH]nnc1O | false | CCC1CCCC1C | c1c[nH]nn1 | 115.092 | 23.9703 | -0.9974 | 4 | 3 |
60,059 | 2.73498 | 0.96526 | 0.95837 | 1.3054 | 88.78 | -0.2524 | 0.0684 | 0.3208 | 1,465.1496 | 0.227518 | -389.490782 | -389.480378 | -389.479434 | -389.525817 | 40.179 | CC(C)CC1(O)CCC1 | CC(C)CC1(O)CCC1 | true | CC(C)CC1(C)CCC1 | C1CCC1 | 128.215 | 38.2558 | 1.9475 | 1 | 1 |
48,422 | 2.26606 | 1.66671 | 1.23922 | 1.8251 | 67.42 | -0.2596 | -0.0666 | 0.193 | 1,006.2539 | 0.101296 | -432.887798 | -432.879863 | -432.878918 | -432.920736 | 28.373 | O=CC1(CN=CN1)C#N | N#CC1(C=O)CN=CN1 | false | CCC1(CC)CCCC1 | C1=NCCN1 | 123.115 | 30.9027 | -0.92082 | 4 | 1 |
118,607 | 1.74876 | 1.27778 | 0.80369 | 3.0549 | 75.07 | -0.2371 | 0.004 | 0.241 | 1,422.7786 | 0.146953 | -435.287047 | -435.276946 | -435.276002 | -435.32301 | 34.648 | CNCC(NC=O)C#N | CNCC(C#N)NC=O | false | CCCC(CC)CCC | 127.147 | 32.5274 | -1.15602 | 3 | 2 | |
73,721 | 2.62207 | 1.91587 | 1.41247 | 0.5576 | 77.97 | -0.2287 | 0.0873 | 0.316 | 987.4681 | 0.173177 | -403.112702 | -403.105239 | -403.104295 | -403.144064 | 30.456 | CC12COCC3CC1N23 | CC12COCC3CC1N32 | false | CC12CCCC3CC1C32 | C1OCC2C3CC1N23 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
107,656 | 2.90239 | 1.19705 | 1.00769 | 0.1802 | 92.07 | -0.2517 | 0.0827 | 0.3344 | 1,336.0186 | 0.231463 | -352.3723 | -352.363275 | -352.362331 | -352.405638 | 36.202 | CCC12CC1CCCC2 | CCC12CCCCC1C2 | false | CCC12CCCCC1C2 | C1CCC2CC2C1 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
100,572 | 1.90801 | 1.28373 | 0.87779 | 2.5622 | 73.01 | -0.2799 | -0.052 | 0.2279 | 1,342.6651 | 0.144846 | -439.118442 | -439.108351 | -439.107407 | -439.154429 | 35.374 | CCC(O)C(=O)CC#N | CCC(O)C(=O)CC#N | true | CCCC(C)C(C)CC | 127.143 | 31.5348 | 0.24008 | 3 | 1 | |
37,371 | 2.95973 | 1.84359 | 1.6269 | 2.0678 | 69.45 | -0.22 | 0.0768 | 0.2968 | 887.3388 | 0.151392 | -439.053025 | -439.046653 | -439.045709 | -439.083417 | 26.857 | C1OCC2NC1C1OC21 | C1OCC2NC1C1OC21 | true | C1CC2CC(C1)C1CC21 | C1OCC2NC1C1OC21 | 127.143 | 30.1917 | -0.8756 | 3 | 1 |
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