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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
69,697 | 4.73424 | 1.04715 | 0.98924 | 3.4405 | 71.43 | -0.233 | 0.0021 | 0.2351 | 1,185.6645 | 0.122546 | -437.805761 | -437.797921 | -437.796977 | -437.838103 | 30.153 | OC12CC1C1C2N1C=O | O=CN1C2C3CC3(O)C21 | false | CCC1C2C3CC3(C)C12 | C1C2C1C1NC21 | 125.127 | 28.5358 | -1.0398 | 2 | 1 |
78,112 | 2.49694 | 1.28948 | 1.04765 | 0.233 | 93.71 | -0.2379 | 0.0897 | 0.3276 | 1,327.0732 | 0.226986 | -352.347718 | -352.33742 | -352.336476 | -352.381766 | 40.201 | CC1C2C1(C)CC2(C)C | CC1C2C(C)(C)CC12C | false | CC1C2C(C)(C)CC12C | C1CC2CC12 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
13,966 | 4.93001 | 1.40432 | 1.31244 | 3.6092 | 69.96 | -0.2395 | 0.0278 | 0.2672 | 972.8277 | 0.142994 | -363.857547 | -363.850082 | -363.849138 | -363.889753 | 27.977 | O=CNC12CC1CC2 | O=CNC12CCC1C2 | false | CCCC12CCC1C2 | C1CC2CC12 | 111.144 | 29.2717 | 0.2849 | 1 | 1 |
132,366 | 1.97233 | 1.80148 | 0.94702 | 3.5068 | 62.74 | -0.2817 | -0.0464 | 0.2353 | 1,113.8661 | 0.088562 | -502.073373 | -502.066044 | -502.0651 | -502.105843 | 26.588 | CC1=CC(F)=NC(F)=N1 | Cc1cc(F)nc(F)n1 | false | CC1CC(C)CC(C)C1 | c1cncnc1 | 130.097 | 26.685 | 1.06322 | 2 | 0 |
117,639 | 2.63493 | 0.94371 | 0.87414 | 2.5691 | 78.71 | -0.2326 | 0.0334 | 0.266 | 1,484.8204 | 0.19171 | -441.533304 | -441.522246 | -441.521301 | -441.569442 | 40.684 | CCCC(C)(O)C(N)=O | CCCC(C)(O)C(N)=O | true | CCCC(C)(C)C(C)C | 131.175 | 34.7262 | 0.0228 | 2 | 2 | |
123,617 | 4.12817 | 1.54579 | 1.22665 | 1.7805 | 74.09 | -0.2176 | 0.0172 | 0.2348 | 976.6393 | 0.129173 | -396.913763 | -396.907452 | -396.906508 | -396.944307 | 25.655 | C1C2N1CC1=C2NN=C1 | c1n[nH]c2c1CN1CC21 | false | C1CC2CC3CC3C2C1 | c1n[nH]c2c1CN1CC21 | 121.143 | 31.7387 | 0.28 | 2 | 1 |
123,820 | 3.65417 | 1.58422 | 1.13397 | 4.8565 | 77.31 | -0.2138 | -0.0145 | 0.1993 | 1,021.7743 | 0.12862 | -396.950594 | -396.943973 | -396.943028 | -396.981549 | 26.314 | C1CC2=C(C=C1)N=NN2 | C1=Cc2nn[nH]c2CC1 | false | C1CCC2CCCC2C1 | C1=Cc2nn[nH]c2CC1 | 121.143 | 33.7377 | 0.7641 | 2 | 1 |
127,797 | 3.22849 | 1.26681 | 1.01129 | 3.7472 | 71.12 | -0.2695 | -0.0165 | 0.253 | 1,134.9643 | 0.113836 | -413.001448 | -412.99326 | -412.992316 | -413.035034 | 28.676 | CN1N=NC=C1CC#N | Cn1nncc1CC#N | false | CCCC1CCCC1C | c1c[nH]nn1 | 122.131 | 30.32 | -0.11882 | 4 | 0 |
87,903 | 2.57839 | 1.46015 | 1.19296 | 1.6794 | 79.48 | -0.233 | 0.0239 | 0.2569 | 1,138.7507 | 0.170647 | -403.157442 | -403.148584 | -403.14764 | -403.191285 | 33.368 | CC1CC11OC=NC1C | CC1CC12OC=NC2C | false | CC1CCCC12CC2C | C1=NCC2(CC2)O1 | 125.171 | 35.551 | 1.212 | 2 | 0 |
82,685 | 2.87279 | 1.58517 | 1.23747 | 3.9278 | 74.29 | -0.2322 | 0.0138 | 0.246 | 1,005.8064 | 0.126842 | -396.86567 | -396.858412 | -396.857468 | -396.897232 | 28.802 | NC1C2NC3C2C13C#N | N#CC12C(N)C3NC1C32 | false | CCC12C(C)C3CC1C32 | C1C2NC3C1C23 | 121.143 | 30.2231 | -1.19252 | 3 | 2 |
75,474 | 2.80825 | 1.18776 | 0.91606 | 0.4884 | 90.58 | -0.2258 | 0.0299 | 0.2556 | 1,327.0641 | 0.181763 | -349.944457 | -349.934978 | -349.934034 | -349.978925 | 35.706 | CC1=CCCC1CC#C | C#CCC1CCC=C1C | false | CCCC1CCCC1C | C1=CCCC1 | 120.195 | 39.931 | 2.366 | 0 | 0 |
65,783 | 3.17158 | 1.03156 | 0.99499 | 3.1568 | 72.08 | -0.2684 | 0.0019 | 0.2703 | 1,271.9542 | 0.158459 | -460.189416 | -460.180462 | -460.179517 | -460.223948 | 32.628 | CC1(CCOC1)OC=O | CC1(OC=O)CCOC1 | false | CCCC1(C)CCCC1 | C1CCOC1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
80,923 | 2.69589 | 1.41985 | 1.25288 | 1.8744 | 83.33 | -0.2493 | 0.0903 | 0.3396 | 1,132.6501 | 0.181525 | -387.02305 | -387.014313 | -387.013369 | -387.055794 | 34.287 | CC1C2CC1(C)C21CO1 | CC1C2CC1(C)C21CO1 | true | CC1C2CC1(C)C21CC1 | C1C2CC1C21CO1 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
73,901 | 3.00412 | 1.23484 | 0.88472 | 3.1401 | 83.89 | -0.2056 | -0.0231 | 0.1825 | 1,251.0489 | 0.122999 | -400.782229 | -400.773464 | -400.77252 | -400.815515 | 32.696 | CC1=C(CC(=O)N1)C#C | C#CC1=C(C)NC(=O)C1 | false | CCC1CC(C)CC1C | O=C1CC=CN1 | 121.139 | 34.2927 | 0.4135 | 1 | 1 |
130,396 | 3.00264 | 1.30978 | 0.93977 | 3.2441 | 72.81 | -0.199 | 0.0152 | 0.2142 | 1,215.0331 | 0.138361 | -451.309518 | -451.300689 | -451.299745 | -451.342825 | 33.186 | NCC1=C(N)C(N)=NO1 | NCc1onc(N)c1N | false | CCC1CCC(C)C1C | c1cnoc1 | 128.135 | 33.2192 | -0.7023 | 5 | 3 |
6,002 | 2.46476 | 1.75394 | 1.63197 | 2.6775 | 67.08 | -0.2452 | -0.026 | 0.2192 | 924.0109 | 0.125155 | -383.722836 | -383.713194 | -383.71225 | -383.757008 | 34.343 | CC(=O)C(C)(O)C#C | C#CC(C)(O)C(C)=O | false | CCC(C)(C)C(C)C | 112.128 | 30.1378 | -0.0404 | 2 | 1 | |
75,507 | 2.15772 | 1.88353 | 1.10444 | 1.6864 | 84.41 | -0.2366 | 0.0198 | 0.2564 | 1,146.7141 | 0.184447 | -387.095033 | -387.086828 | -387.085884 | -387.127769 | 31.96 | CC1=CCCC2COC12 | CC1=CCCC2COC12 | true | CC1CCCC2CCC12 | C1=CC2OCC2CC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
37,697 | 3.49407 | 2.01238 | 1.52459 | 1.8214 | 75.59 | -0.2276 | 0.0099 | 0.2375 | 863.1716 | 0.138148 | -384.601623 | -384.595699 | -384.594755 | -384.631457 | 25.922 | C1C=CC2C3C4OC13C24 | C1=CC2C3C4OC3(C1)C24 | false | C1CC2C3C4CC3(C1)C24 | C1=CC2C3C4OC3(C1)C24 | 120.151 | 31.831 | 0.9597 | 1 | 0 |
62,005 | 2.74271 | 1.00843 | 0.86948 | 2.0598 | 66.52 | -0.265 | 0.0257 | 0.2907 | 1,343.4967 | 0.121523 | -475.02053 | -475.010438 | -475.009494 | -475.056851 | 35.409 | NC(=O)OCC(O)C#C | C#CC(O)COC(N)=O | false | CCC(C)CCC(C)C | 129.115 | 30.3752 | -0.9242 | 3 | 2 | |
71,931 | 2.85283 | 1.97984 | 1.49817 | 1.6666 | 78.87 | -0.2292 | 0.0054 | 0.2345 | 938.2152 | 0.160696 | -385.872684 | -385.865632 | -385.864688 | -385.903576 | 29.475 | CC12OC3CC(C=C1)C23 | CC12C=CC3CC(O1)C32 | false | CC12CCC3CC(C1)C32 | C1=CC2OC3CC1C23 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
91,488 | 2.54544 | 1.61938 | 1.21645 | 3.1274 | 72.18 | -0.2296 | -0.0272 | 0.2024 | 1,043.1357 | 0.148323 | -439.048523 | -439.040527 | -439.039583 | -439.081189 | 30.556 | OC1CN2CC1(C2)C=O | O=CC12CN(CC1O)C2 | false | CCC12CC(CC1C)C2 | C1CN2CC1C2 | 127.143 | 30.9438 | -1.1382 | 3 | 1 |
43,902 | 2.95222 | 1.39958 | 1.1217 | 1.8724 | 67.11 | -0.2613 | -0.0604 | 0.2009 | 1,047.678 | 0.100342 | -436.669151 | -436.661616 | -436.660672 | -436.701626 | 27.66 | O=C1CC2(COC12)C#N | N#CC12COC1C(=O)C2 | false | CCC12CCC1C(C)C2 | O=C1CC2COC12 | 123.111 | 27.41 | -0.13202 | 3 | 0 |
42,844 | 2.64035 | 1.8204 | 1.58159 | 2.9286 | 77.7 | -0.2309 | -0.0025 | 0.2283 | 942.1012 | 0.161989 | -385.882057 | -385.875176 | -385.874232 | -385.913212 | 28.392 | O=C1C2CC1C1CCC21 | O=C1C2CC1C1CCC21 | true | CC1C2CC1C1CCC21 | O=C1C2CC1C1CCC21 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
81,547 | 2.96869 | 1.58237 | 1.19493 | 1.9853 | 80.09 | -0.2119 | 0.0832 | 0.2951 | 1,082.9525 | 0.171097 | -403.046737 | -403.038708 | -403.037764 | -403.079255 | 31.398 | CN1C2CC1C21CCO1 | CN1C2CC1C21CCO1 | true | CC1C2CC1C21CCC1 | C1CC2(O1)C1CC2N1 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
82,268 | 3.28369 | 1.3904 | 1.08447 | 6.3258 | 73.12 | -0.2601 | -0.0567 | 0.2034 | 1,067.209 | 0.114538 | -416.797533 | -416.790135 | -416.789191 | -416.829525 | 28.35 | OC1C2NC2C=C1C#N | N#CC1=CC2NC2C1O | false | CCC1CC2CC2C1C | C1=CC2NC2C1 | 122.127 | 30.4145 | -0.84872 | 3 | 2 |
64,922 | 2.10642 | 1.51592 | 1.06091 | 3.9764 | 78.07 | -0.2442 | -0.0439 | 0.2004 | 1,185.4695 | 0.155241 | -423.043095 | -423.032982 | -423.032038 | -423.078173 | 35.968 | CC1(CC1(C)C=O)C=O | CC1(C=O)CC1(C)C=O | false | CCC1(C)CC1(C)CC | C1CC1 | 126.155 | 32.959 | 0.8005 | 2 | 0 |
92,846 | 3.48501 | 1.21706 | 0.95961 | 1.1415 | 85.57 | -0.2298 | 0.0262 | 0.256 | 1,253.2404 | 0.18457 | -387.091657 | -387.083584 | -387.08264 | -387.123892 | 32.596 | OC1CC=C2CCC2C1 | OC1CC=C2CCC2C1 | true | CC1CCC2CCC2C1 | C1=C2CCC2CCC1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
43,426 | 3.10898 | 1.5405 | 1.03009 | 2.3663 | 66.19 | -0.2862 | -0.1276 | 0.1585 | 1,034.1822 | 0.077801 | -472.677028 | -472.669879 | -472.668934 | -472.709409 | 25.932 | N=C1OC(=O)C=CC1=O | N=C1OC(=O)C=CC1=O | true | CC1CCC(C)C(C)C1 | N=C1OC(=O)C=CC1=O | 125.083 | 27.9657 | -0.35423 | 4 | 1 |
40,952 | 3.67055 | 1.28751 | 1.14678 | 2.4826 | 72.4 | -0.2473 | 0.0144 | 0.2618 | 1,089.4406 | 0.149777 | -439.074491 | -439.066986 | -439.066042 | -439.106786 | 28.652 | C1OCC11CCOC=N1 | C1=NC2(CCO1)COC2 | false | C1CCC2(CC1)CCC2 | C1=NC2(CCO1)COC2 | 127.143 | 32.611 | 0.204 | 3 | 0 |
5,816 | 3.34829 | 1.55499 | 1.31467 | 1.321 | 78.32 | -0.2511 | 0.0706 | 0.3218 | 1,059.121 | 0.197859 | -350.210567 | -350.201259 | -350.200315 | -350.243425 | 36.524 | CC1(C)CC(C)(O)C1 | CC1(C)CC(C)(O)C1 | true | CC1(C)CC(C)(C)C1 | C1CCC1 | 114.188 | 33.6388 | 1.5574 | 1 | 1 |
97,465 | 12.36878 | 0.42603 | 0.4161 | 4.9974 | 82.7 | -0.2587 | 0.0152 | 0.2739 | 2,517.3876 | 0.157074 | -419.217363 | -419.206743 | -419.205799 | -419.25533 | 35.19 | CN=COCCCC#N | CN=COCCCC#N | true | CCCCCCCCC | 126.159 | 35.215 | 0.96488 | 3 | 0 | |
14,377 | 4.01861 | 2.29007 | 1.95508 | 1.3277 | 67.17 | -0.2356 | 0.0749 | 0.3105 | 739.3969 | 0.145501 | -363.764228 | -363.758512 | -363.757568 | -363.793649 | 24.275 | C1OC23CN(C2)CC13 | C1OC23CN(CC12)C3 | false | C1CC23CC(CC12)C3 | C1OC23CN(CC12)C3 | 111.144 | 28.613 | -0.2992 | 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 |
26,670 | 2.24844 | 1.6157 | 0.95381 | 0.3812 | 77.88 | -0.1746 | 0.0427 | 0.2172 | 1,217.7232 | 0.148196 | -435.288733 | -435.278963 | -435.278018 | -435.322795 | 36.044 | CC1=C(N)C(N)=C(N)O1 | Cc1oc(N)c(N)c1N | false | CC1CC(C)C(C)C1C | c1ccoc1 | 127.147 | 36.6822 | 0.33462 | 4 | 3 |
159 | 6.46711 | 6.46539 | 3.72933 | 0.001 | 52 | -0.3078 | 0.0844 | 0.3922 | 414.0869 | 0.140316 | -196.432825 | -196.427608 | -196.426663 | -196.462198 | 18.624 | C1CCCC1 | C1CCCC1 | true | C1CCCC1 | C1CCCC1 | 70.135 | 23.085 | 1.9505 | 0 | 0 |
1,311 | 3.65301 | 2.62796 | 2.2389 | 3.314 | 49.68 | -0.2625 | 0.0008 | 0.2634 | 648.3864 | 0.100436 | -381.612501 | -381.605481 | -381.604536 | -381.643329 | 24.923 | CC1(O)COC1=O | CC1(O)COC1=O | true | CC1CCC1(C)C | O=C1CCO1 | 102.089 | 21.5828 | -0.7058 | 3 | 1 |
70,983 | 3.67871 | 1.31681 | 1.1429 | 2.742 | 65.39 | -0.2352 | -0.0449 | 0.1903 | 1,043.5671 | 0.110239 | -457.688009 | -457.680322 | -457.679378 | -457.720464 | 29.153 | OC12CC3(OC1C23)C=O | O=CC12CC3(O)C(O1)C23 | false | CCC12CC3C1C3(C)C2 | C1C2OC3C1C23 | 126.111 | 26.7248 | -0.9125 | 3 | 1 |
76,387 | 2.558 | 1.20952 | 1.15294 | 2.6122 | 69.17 | -0.2366 | 0.0324 | 0.2689 | 1,175.248 | 0.145411 | -476.242733 | -476.232736 | -476.231792 | -476.27729 | 36.695 | CC1C(O)C1(O)C(N)=O | CC1C(O)C1(O)C(N)=O | true | CC(C)C1(C)C(C)C1C | C1CC1 | 131.131 | 29.315 | -1.7866 | 3 | 3 |
60,520 | 3.78575 | 0.98409 | 0.83363 | 3.6628 | 80.84 | -0.2206 | -0.0668 | 0.1539 | 1,383.2639 | 0.158045 | -419.185351 | -419.175786 | -419.174841 | -419.220665 | 34.232 | CN(C1CC1)C(=N)C=O | CN(C(=N)C=O)C1CC1 | false | CCC(C)C(C)C1CC1 | C1CC1 | 126.159 | 34.5757 | 0.25677 | 2 | 1 |
106,531 | 2.26677 | 1.51612 | 1.12977 | 3.0993 | 75.86 | -0.2424 | 0.0058 | 0.2482 | 1,147.7931 | 0.158642 | -422.989239 | -422.98036 | -422.979416 | -423.022994 | 33.252 | CC1C2CC1(CO)C2=O | CC1C2CC1(CO)C2=O | true | CCC12CC(C1C)C2C | O=C1C2CC1C2 | 126.155 | 31.7968 | 0.2038 | 2 | 1 |
118,668 | 1.93912 | 0.89152 | 0.65754 | 3.8051 | 88.08 | -0.2358 | 0.034 | 0.2698 | 1,822.8276 | 0.215962 | -405.587677 | -405.576358 | -405.575414 | -405.625621 | 39.547 | CCCN(CCC)C=O | CCCN(C=O)CCC | false | CCCC(CC)CCC | 129.203 | 38.219 | 1.2648 | 1 | 0 | |
14,681 | 4.07137 | 0.95737 | 0.84 | 3.275 | 69.26 | -0.2623 | -0.0011 | 0.2612 | 1,357.9693 | 0.12874 | -379.919557 | -379.910609 | -379.909664 | -379.954452 | 30.367 | CCN=COCC#N | CCN=COCC#N | true | CCCCCCCC | 112.132 | 30.598 | 0.57478 | 3 | 0 | |
130,178 | 3.30453 | 1.50247 | 1.04809 | 1.2374 | 71.62 | -0.2068 | 0.0295 | 0.2363 | 1,082.0344 | 0.127752 | -434.069543 | -434.061848 | -434.060904 | -434.101874 | 28.769 | NC1=NNC2=C1COC2 | Nc1n[nH]c2c1COC2 | false | CC1CCC2CCCC12 | c1n[nH]c2c1COC2 | 125.131 | 31.4931 | 0.0221 | 3 | 2 |
34,558 | 3.89792 | 1.32384 | 1.24221 | 1.669 | 75.44 | -0.2373 | -0.0378 | 0.1995 | 1,019.8909 | 0.11332 | -420.582755 | -420.575836 | -420.574892 | -420.614069 | 27.52 | C#CC1=CC2COC1O2 | C#CC1=CC2COC1O2 | true | CCC1CC2CCC1C2 | C1=CC2OCC1O2 | 122.123 | 31.529 | 0.3011 | 2 | 0 |
24,519 | 4.18516 | 1.77721 | 1.24748 | 2.9829 | 66.57 | -0.2642 | -0.0654 | 0.1988 | 883.4175 | 0.08242 | -431.737257 | -431.731792 | -431.730847 | -431.767134 | 21.348 | O1C=NC2=C1C=NC=N2 | c1ncc2ocnc2n1 | false | C1CCC2CCCC2C1 | c1ncc2ocnc2n1 | 121.099 | 29.599 | 0.6178 | 4 | 0 |
35,224 | 3.34545 | 1.27378 | 1.08748 | 5.4635 | 77.75 | -0.2349 | -0.0106 | 0.2242 | 1,117.0026 | 0.124481 | -400.749181 | -400.741431 | -400.740487 | -400.781814 | 29.178 | N#CC1CC11OCC=C1 | N#CC1CC12C=CCO2 | false | CCC1CC12CCCC2 | C1=CC2(CC2)OC1 | 121.139 | 31.543 | 0.85508 | 2 | 0 |
108,908 | 2.79282 | 1.07809 | 0.7897 | 5.2544 | 80.21 | -0.2023 | 0.0041 | 0.2065 | 1,403.9023 | 0.147497 | -439.114405 | -439.105117 | -439.104173 | -439.149848 | 32.231 | OCC1=CN(CC1)C=O | O=CN1C=C(CO)CC1 | false | CCC1CCC(CC)C1 | C1=CNCC1 | 127.143 | 32.5558 | -0.2753 | 2 | 1 |
108,932 | 4.14132 | 0.9461 | 0.87302 | 1.6708 | 88.46 | -0.2046 | 0.0216 | 0.2263 | 1,435.1744 | 0.181772 | -387.087227 | -387.07813 | -387.077186 | -387.121567 | 34.301 | CCC1=CC2(CC2)OC1 | CCC1=CC2(CC2)OC1 | true | CCC1CCC2(CC2)C1 | C1=CC2(CC2)OC1 | 124.183 | 36.291 | 1.8856 | 1 | 0 |
45,981 | 3.42147 | 1.35314 | 1.00962 | 2.545 | 74.36 | -0.2365 | -0.0478 | 0.1887 | 1,106.188 | 0.115065 | -453.988564 | -453.981105 | -453.980161 | -454.020835 | 28.165 | N=C1OCC(=O)NC=C1 | N=C1C=CNC(=O)CO1 | false | CC1CCCC(C)CC1 | N=C1C=CNC(=O)CO1 | 126.115 | 30.9614 | -0.37623 | 3 | 2 |
77,976 | 2.38989 | 1.50582 | 1.25726 | 1.2812 | 83.27 | -0.225 | 0.0173 | 0.2423 | 1,128.5694 | 0.181919 | -387.085753 | -387.076692 | -387.075748 | -387.118645 | 35.613 | CC1C2C(C)C=CC12O | CC1C=CC2(O)C(C)C12 | false | CC1CCC2(C)C(C)C12 | C1=CC2CC2C1 | 124.183 | 35.9078 | 1.1893 | 1 | 1 |
40,123 | 2.73762 | 1.6137 | 1.2629 | 0.2391 | 87.3 | -0.2202 | 0.0248 | 0.2449 | 1,080.4152 | 0.185054 | -349.94498 | -349.937415 | -349.936471 | -349.976598 | 31.652 | C1CC11CC=CC2CC12 | C1=CC2CC2C2(C1)CC2 | false | C1CC2CC2C2(C1)CC2 | C1=CC2CC2C2(C1)CC2 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
8,956 | 3.64006 | 1.20499 | 0.96668 | 0 | 75.76 | -0.2484 | 0.0901 | 0.3385 | 1,282.2059 | 0.196408 | -387.327093 | -387.31628 | -387.315336 | -387.36351 | 37.373 | COC(C)C(C)OC | COC(C)C(C)OC | true | CCC(C)C(C)CC | 118.176 | 32.942 | 1.0562 | 2 | 0 | |
28,284 | 4.87754 | 1.26081 | 1.13964 | 2.0038 | 81.03 | -0.1767 | 0.0214 | 0.1981 | 1,084.4244 | 0.138532 | -380.831139 | -380.824005 | -380.823061 | -380.862335 | 29.105 | NC1=CN2C3CC3C2=C1 | Nc1cc2n(c1)C1CC21 | false | CC1CC2C(C1)C1CC21 | c1cc2n(c1)C1CC21 | 120.155 | 35.2394 | 1.1123 | 2 | 1 |
31,732 | 4.77592 | 0.85325 | 0.7407 | 2.4341 | 76.82 | -0.1897 | 0.0236 | 0.2132 | 1,518.8261 | 0.147659 | -439.094676 | -439.085494 | -439.08455 | -439.129133 | 33.361 | CNC1=COC(CO)=C1 | CNc1coc(CO)c1 | false | CCC1CCC(CC)C1 | c1ccoc1 | 127.143 | 34.1775 | 0.8136 | 3 | 2 |
7,750 | 3.54239 | 1.92032 | 1.28332 | 4.6679 | 64.24 | -0.2241 | 0.0042 | 0.2283 | 916.0417 | 0.119912 | -399.858699 | -399.851333 | -399.850389 | -399.890443 | 27.051 | CC1=CCOC(=O)N1 | CC1=CCOC(=O)N1 | true | CC1CCCC(C)C1 | O=C1NC=CCO1 | 113.116 | 28.2407 | 0.63 | 2 | 1 |
71,545 | 2.61399 | 1.57496 | 1.46104 | 1.6665 | 76.7 | -0.2461 | 0.0184 | 0.2646 | 976.3702 | 0.123019 | -400.617758 | -400.610049 | -400.609105 | -400.649593 | 30.557 | OC12CN3C1CC23C#C | C#CC12CC3N1CC32O | false | CCC12CC3C1CC32C | C1C2C3CN2C13 | 121.139 | 31.6248 | -0.809 | 2 | 1 |
115,190 | 4.18132 | 1.00406 | 0.84491 | 3.431 | 80.06 | -0.2342 | -0.0564 | 0.1778 | 1,369.6026 | 0.158919 | -423.055535 | -423.046815 | -423.045871 | -423.089266 | 32.45 | CCC1OCC(=O)C=C1 | CCC1C=CC(=O)CO1 | false | CCC1CCC(C)CC1 | O=C1C=CCOC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
38,692 | 2.52637 | 2.16034 | 2.07284 | 0.2938 | 72.22 | -0.2423 | 0.0856 | 0.3279 | 831.6203 | 0.164813 | -423.056921 | -423.051136 | -423.050192 | -423.086637 | 25.934 | C1C2CC3CC(O2)C1O3 | C1C2CC3OC1CC3O2 | false | C1C2CC3CC1CC3C2 | C1C2CC3OC1CC3O2 | 126.155 | 31.173 | 0.7051 | 2 | 0 |
23,236 | 2.84378 | 1.39474 | 1.09516 | 1.1163 | 75.36 | -0.2452 | -0.003 | 0.2422 | 1,126.3597 | 0.146824 | -439.006813 | -438.99833 | -438.997386 | -439.040034 | 31.803 | CC1C2OCC2C1=NO | CC1C(=NO)C2COC12 | false | CCC1C(C)C2CCC12 | N=C1CC2OCC12 | 127.143 | 31.6155 | 0.4813 | 3 | 1 |
56,827 | 2.53361 | 1.22564 | 0.96057 | 2.582 | 70.51 | -0.2381 | 0.0344 | 0.2725 | 1,231.5532 | 0.132594 | -458.882495 | -458.872712 | -458.871768 | -458.917517 | 35.884 | OC(C#C)C1C(O)C1O | C#CC(O)C1C(O)C1O | false | CCC(C)C1C(C)C1C | C1CC1 | 128.127 | 30.3434 | -1.6679 | 3 | 3 |
130,403 | 3.03301 | 1.3262 | 0.94831 | 4.6147 | 72.69 | -0.1775 | 0.0333 | 0.2108 | 1,201.4835 | 0.138365 | -451.332672 | -451.323564 | -451.32262 | -451.366331 | 33.574 | NC1=NNC(C[NH3+])=C1[O-] | Nc1n[nH]c(C[NH3+])c1[O-] | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 128.135 | 29.0382 | -2.1926 | 3 | 3 |
40,927 | 3.72428 | 1.29705 | 1.18128 | 2.853 | 77.91 | -0.2102 | 0.0686 | 0.2788 | 1,117.744 | 0.171988 | -403.080749 | -403.07293 | -403.071986 | -403.113867 | 30.136 | C1CC2(CN3CCC23)O1 | C1CC2(CN3CCC32)O1 | false | C1CC2(C1)CC1CCC12 | C1CC2(CN3CCC32)O1 | 125.171 | 33.278 | 0.2334 | 2 | 0 |
59,758 | 2.09663 | 1.37873 | 1.132 | 1.6621 | 87.56 | -0.2384 | 0.0699 | 0.3083 | 1,279.2006 | 0.229042 | -389.503471 | -389.493281 | -389.492337 | -389.53816 | 38.496 | CC(C)C1COCC1C | CC(C)C1COCC1C | true | CC(C)C1CCCC1C | C1CCOC1 | 128.215 | 38.311 | 1.9249 | 1 | 0 |
127,959 | 2.83311 | 1.39776 | 0.94154 | 4.9663 | 69.63 | -0.2416 | -0.0633 | 0.1783 | 1,165.7654 | 0.100068 | -466.161392 | -466.152826 | -466.151882 | -466.195245 | 29.083 | CN=C1NN=NN1C=O | CN=c1[nH]nnn1C=O | false | CCC1CCCC1CC | N=c1[nH]nn[nH]1 | 127.107 | 28.0082 | -1.825 | 5 | 1 |
74,366 | 2.70812 | 1.21505 | 0.89931 | 4.6907 | 82.7 | -0.2414 | 0.0023 | 0.2437 | 1,305.3219 | 0.160897 | -382.092615 | -382.083959 | -382.083015 | -382.126048 | 32.623 | CC1=CC(NCC1)C#N | CC1=CC(C#N)NCC1 | false | CCC1CCCC(C)C1 | C1=CCNCC1 | 122.171 | 35.7777 | 0.81818 | 2 | 1 |
46,787 | 2.96506 | 1.61311 | 1.26717 | 3.7209 | 67.83 | -0.2567 | 0.0089 | 0.2656 | 995.776 | 0.137515 | -458.978515 | -458.971204 | -458.97026 | -459.010911 | 27.984 | O=C1CC2CC(CO1)O2 | O=C1CC2CC(CO1)O2 | true | CC1CCC2CC(C1)C2 | O=C1CC2CC(CO1)O2 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
55,962 | 4.41752 | 0.97975 | 0.82817 | 7.8735 | 70.14 | -0.2427 | -0.0028 | 0.24 | 1,320.4754 | 0.13824 | -455.198721 | -455.190728 | -455.189783 | -455.232019 | 29.439 | [O-]C(=O)CC1C[NH+]=CN1 | O=C([O-])CC1C[NH+]=CN1 | false | CC(C)CC1CCCC1 | C1=[NH+]CCN1 | 128.131 | 28.4414 | -3.7929 | 3 | 2 |
56,040 | 4.03249 | 0.92822 | 0.78818 | 6.3012 | 75.51 | -0.2487 | 0.0275 | 0.2762 | 1,436.6944 | 0.173723 | -440.333873 | -440.325394 | -440.32445 | -440.367795 | 31.634 | [O-]C(=O)CC1CCC[NH2+]1 | O=C([O-])CC1CCC[NH2+]1 | false | CC(C)CC1CCCC1 | C1CC[NH2+]C1 | 129.159 | 29.4384 | -2.1478 | 2 | 1 |
20,146 | 4.52367 | 2.49803 | 2.05152 | 2.9063 | 59.39 | -0.2388 | -0.0286 | 0.2102 | 654.6963 | 0.097452 | -361.410358 | -361.405198 | -361.404253 | -361.439443 | 21.188 | O=C1C2C3C2N2C3C12 | O=C1C2C3C2N2C1C32 | false | CC1C2C3C2C2C1C32 | O=C1C2C3C2N2C1C32 | 107.112 | 25.19 | -0.7499 | 2 | 0 |
16,069 | 3.0186 | 1.74188 | 1.45391 | 1.4681 | 75.08 | -0.2277 | 0.0765 | 0.3042 | 989.4707 | 0.176264 | -348.972533 | -348.964029 | -348.963084 | -349.005353 | 31.805 | CCC12OCC1C2C | CCC12OCC1C2C | true | CCC12CCC1C2C | C1OC2CC12 | 112.172 | 31.628 | 1.4313 | 1 | 0 |
17,347 | 4.08397 | 1.26754 | 1.07622 | 1.3649 | 80.06 | -0.2155 | 0.0858 | 0.3013 | 1,179.7092 | 0.188037 | -329.08102 | -329.07211 | -329.071165 | -329.114943 | 33.112 | CC1CC1C1CN1C | CC1CC1C1CN1C | true | CC1CC1C1CC1C | C1CC1C1CN1 | 111.188 | 33.689 | 0.9564 | 1 | 0 |
101,492 | 3.48079 | 1.01047 | 0.85423 | 2.4781 | 68.06 | -0.2497 | 0.0618 | 0.3115 | 1,358.1792 | 0.158686 | -497.284305 | -497.27499 | -497.274046 | -497.319395 | 33.428 | OCC(O)C1OCCO1 | OCC(O)C1OCCO1 | true | CCC(C)C1CCCC1 | C1COCO1 | 134.131 | 28.7846 | -1.2875 | 4 | 2 |
18,439 | 3.12217 | 2.07532 | 1.59013 | 4.7101 | 65.19 | -0.2583 | 0.0259 | 0.2843 | 831.5146 | 0.118761 | -362.632887 | -362.625716 | -362.624772 | -362.664212 | 26.746 | CC1OC2C(C#N)C12 | CC1OC2C(C#N)C12 | true | CCC1C2CC(C)C12 | C1OC2CC12 | 109.128 | 26.928 | 0.54328 | 2 | 0 |
22,752 | 2.47356 | 1.59336 | 1.26286 | 0.9348 | 71.86 | -0.2361 | -0.0011 | 0.235 | 1,038.0185 | 0.134157 | -455.046487 | -455.037819 | -455.036875 | -455.079213 | 33.504 | CC1(O)C2NC2C1=NO | CC1(O)C(=NO)C2NC21 | false | CCC1C2CC2C1(C)C | N=C1CC2NC12 | 128.131 | 30.557 | -1.0784 | 4 | 3 |
20,111 | 5.70335 | 1.19407 | 1.15232 | 2.6856 | 71.25 | -0.2542 | -0.0257 | 0.2284 | 1,082.8825 | 0.143027 | -363.844631 | -363.836946 | -363.836002 | -363.877322 | 28.091 | O=C(C1CC1)C1CN1 | O=C(C1CC1)C1CN1 | true | CC(C1CC1)C1CC1 | O=C(C1CC1)C1CN1 | 111.144 | 29.5217 | -0.0627 | 2 | 1 |
107,270 | 3.2833 | 1.46468 | 1.30717 | 2.4859 | 74.29 | -0.2384 | 0.088 | 0.3265 | 1,043.4883 | 0.159875 | -422.95375 | -422.946177 | -422.945233 | -422.985739 | 30.196 | COC12CC1C1CC2O1 | COC12CC1C1CC2O1 | true | CCC12CC1C1CC2C1 | C1C2OC1C1CC21 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
46,722 | 3.13726 | 1.72188 | 1.27366 | 1.2342 | 64.68 | -0.2499 | -0.037 | 0.2129 | 940.7983 | 0.113035 | -457.70344 | -457.696696 | -457.695752 | -457.735893 | 25.862 | O=C1COC2C3OC2C13 | O=C1COC2C3OC2C13 | true | CC1CCC2C3CC2C13 | O=C1COC2C3OC2C13 | 126.111 | 26.898 | -0.6485 | 3 | 0 |
94,823 | 3.73934 | 1.15658 | 1.01988 | 1.0639 | 86.86 | -0.2291 | 0.021 | 0.2501 | 1,258.9527 | 0.183181 | -387.089386 | -387.080974 | -387.08003 | -387.122163 | 33.41 | CC1OCC2(CC2)C=C1 | CC1C=CC2(CC2)CO1 | false | CC1CCC2(CC1)CC2 | C1=CC2(CC2)COC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
78,554 | 3.20199 | 1.23309 | 1.02668 | 3.0073 | 76.48 | -0.2492 | 0.0691 | 0.3183 | 1,205.7537 | 0.157277 | -422.970376 | -422.961665 | -422.960721 | -423.003283 | 33.686 | CC1C2C1(O)CC21CO1 | CC1C2C3(CO3)CC12O | false | CC1C2C3(CC3)CC12C | C1C2CC3(CO3)C12 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
37,638 | 2.91898 | 2.24121 | 2.04154 | 2.347 | 68.25 | -0.2386 | 0.0842 | 0.3229 | 780.7937 | 0.140278 | -421.803106 | -421.797568 | -421.796624 | -421.832677 | 24.373 | C1OC2OC3C4C(C24)C13 | C1OC2OC3C1C1C2C31 | false | C1CC2C3CC1C1C2C31 | C1OC2OC3C1C1C2C31 | 124.139 | 28.573 | 0.2335 | 2 | 0 |
27,889 | 1.97779 | 1.81233 | 0.95688 | 0.6037 | 78.96 | -0.2486 | -0.0208 | 0.2278 | 1,209.3932 | 0.136269 | -418.099435 | -418.090748 | -418.089804 | -418.133705 | 31.43 | CC1=CC(O)=NC(C)=N1 | Cc1cc(O)nc(C)n1 | false | CC1CC(C)CC(C)C1 | c1cncnc1 | 124.143 | 33.1708 | 0.79904 | 3 | 1 |
15,813 | 6.19322 | 1.02048 | 0.94456 | 2.3055 | 66.87 | -0.2569 | 0.003 | 0.2599 | 1,257.5501 | 0.141927 | -401.011658 | -401.003167 | -401.002223 | -401.045526 | 29.566 | CCOC(=O)C1CN1 | CCOC(=O)C1CN1 | true | CCCC(C)C1CC1 | C1CN1 | 115.132 | 28.4237 | -0.4787 | 3 | 1 |
52,600 | 2.07668 | 1.113 | 0.92125 | 5.3773 | 77.37 | -0.277 | -0.0262 | 0.2508 | 1,343.9115 | 0.096046 | -399.474556 | -399.464224 | -399.46328 | -399.511385 | 35.061 | CC#CC(O)(C#C)C#N | C#CC(O)(C#N)C#CC | false | CCCC(C)(CC)CC | 119.123 | 32.8458 | -0.10242 | 2 | 1 | |
96,389 | 1.97655 | 1.67654 | 1.19233 | 1.3382 | 83.35 | -0.2512 | 0.0382 | 0.2894 | 1,155.6247 | 0.182859 | -387.070556 | -387.061635 | -387.060691 | -387.103638 | 34.904 | CC1CCCOC1C#C | C#CC1OCCCC1C | false | CCC1CCCCC1C | C1CCOCC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
130,853 | 2.38212 | 1.59073 | 0.9538 | 0.9516 | 64.01 | -0.2963 | -0.1254 | 0.1709 | 1,076.5378 | 0.052823 | -467.585588 | -467.578295 | -467.577351 | -467.617978 | 25.007 | O=CC1=C(ON=N1)C#N | N#Cc1onnc1C=O | false | CCC1CCCC1CC | c1conn1 | 123.071 | 24.4005 | -0.24622 | 5 | 0 |
53,557 | 3.87923 | 0.75323 | 0.69165 | 1.7468 | 86.82 | -0.2274 | 0.0181 | 0.2455 | 1,685.5038 | 0.15797 | -385.86949 | -385.859717 | -385.858773 | -385.906741 | 33.474 | CC#CCC1=CCOC1 | CC#CCC1=CCOC1 | true | CCCCC1CCCC1 | C1=CCOC1 | 122.167 | 36.969 | 1.3564 | 1 | 0 |
32,614 | 4.54631 | 1.02598 | 0.90432 | 8.0261 | 79.08 | -0.227 | -0.0252 | 0.2018 | 1,291.1199 | 0.137719 | -418.066045 | -418.05792 | -418.056975 | -418.099551 | 29.858 | CCN1C=CC(=O)N=C1 | CCn1ccc(=O)nc1 | false | CCC1CCC(C)CC1 | O=c1cc[nH]cn1 | 124.143 | 34.171 | 0.2632 | 3 | 0 |
88,714 | 3.27212 | 1.00837 | 0.85056 | 1.5034 | 87.15 | -0.2197 | 0.045 | 0.2646 | 1,401.2654 | 0.169279 | -365.929186 | -365.919802 | -365.918858 | -365.963729 | 35.316 | CN1CC1C1CC1C#C | C#CC1CC1C1CN1C | false | CCC1CC1C1CC1C | C1CC1C1CN1 | 121.183 | 36.848 | 0.5697 | 1 | 0 |
74,137 | 1.9802 | 1.76471 | 0.93796 | 12.3148 | 75.53 | -0.1729 | -0.0275 | 0.1453 | 1,160.9805 | 0.114579 | -453.968011 | -453.959866 | -453.958922 | -454.001125 | 30.294 | [NH3+]C1=CC(=O)NC(=O)[CH-]1 | [NH3+]c1cc(=O)[nH]c(=O)[cH-]1 | false | CC1CC(C)CC(C)C1 | O=c1cc[cH-]c(=O)[nH]1 | 126.115 | 31.4738 | -1.6726 | 2 | 2 |
86,898 | 2.95095 | 1.18807 | 0.95257 | 1.2883 | 71.44 | -0.2428 | -0.0297 | 0.2131 | 1,247.5441 | 0.15742 | -460.174451 | -460.165094 | -460.16415 | -460.209377 | 33.895 | CC1OC(CC1O)C=O | CC1OC(C=O)CC1O | false | CCC1CC(C)C(C)C1 | C1CCOC1 | 130.143 | 31.0228 | -0.2764 | 3 | 1 |
97,568 | 2.95938 | 0.77946 | 0.66175 | 5.0511 | 77.65 | -0.2477 | 0.0147 | 0.2624 | 1,716.1178 | 0.146483 | -439.092627 | -439.082421 | -439.081477 | -439.130541 | 35.353 | CCC#CC([NH3+])C([O-])=O | CCC#CC([NH3+])C(=O)[O-] | false | CCCCC(C)C(C)C | 127.143 | 29.7501 | -2.2398 | 2 | 1 | |
76,438 | 3.10148 | 0.99102 | 0.94441 | 4.3351 | 70.7 | -0.2452 | 0.0194 | 0.2646 | 1,312.1997 | 0.144271 | -476.185206 | -476.175229 | -476.174285 | -476.220189 | 35.883 | CC1(OC=N)C(O)C1O | CC1(OC=N)C(O)C1O | true | CCCC1(C)C(C)C1C | C1CC1 | 131.131 | 30.2873 | -0.89583 | 4 | 3 |
87,906 | 2.6116 | 1.38594 | 1.11517 | 1.7395 | 83.52 | -0.2428 | 0.0236 | 0.2664 | 1,197.8391 | 0.181588 | -387.09433 | -387.085289 | -387.084344 | -387.128072 | 34.568 | CC1OC11CC=CC1C | CC1C=CCC12OC2C | false | CC1CCCC12CC2C | C1=CCC2(C1)CO2 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
34,313 | 3.34482 | 1.46476 | 1.31148 | 4.7398 | 71.88 | -0.2473 | 0.0147 | 0.262 | 994.5275 | 0.139221 | -418.011988 | -418.004907 | -418.003963 | -418.043369 | 28.209 | N#CC12CNC(CO1)C2 | N#CC12CNC(CO1)C2 | true | CCC12CCC(CC1)C2 | C1OC2CNC1C2 | 124.143 | 30.7037 | -0.35912 | 3 | 1 |
771 | 9.79231 | 3.875 | 2.78226 | 1.8006 | 39.9 | -0.2447 | -0.0138 | 0.2309 | 430.7491 | 0.06371 | -317.409527 | -317.404846 | -317.403902 | -317.437319 | 16.859 | NC1=NOC=N1 | Nc1ncon1 | false | CC1CCCC1 | c1ncon1 | 85.066 | 18.7104 | -0.3482 | 4 | 1 |
87,473 | 3.82989 | 1.21913 | 1.11121 | 3.0516 | 70.71 | -0.2555 | -0.0085 | 0.247 | 1,113.8325 | 0.12321 | -437.800166 | -437.792381 | -437.791437 | -437.83251 | 29.498 | CC1OC11C2NC1C2=O | CC1OC12C1NC2C1=O | false | CC1C2CC1C21CC1C | O=C1C2NC1C21CO1 | 125.127 | 28.9967 | -0.933 | 3 | 1 |
40,512 | 3.30335 | 1.36479 | 1.18525 | 1.4685 | 74.91 | -0.2433 | 0.0587 | 0.302 | 1,099.0688 | 0.159627 | -422.966559 | -422.95874 | -422.957795 | -422.999188 | 30.211 | C1CC1C12COC1CO2 | C1CC1C12COC1CO2 | true | C1CC1C12CCC1CC2 | C1CC1C12COC1CO2 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
2,867 | 6.6345 | 1.33699 | 1.27664 | 0.5495 | 53.55 | -0.2682 | 0.0719 | 0.34 | 934.9848 | 0.123894 | -382.751729 | -382.743927 | -382.742983 | -382.784392 | 27.143 | OCC1OC1CO | OCC1OC1CO | true | CCC1CC1CC | C1CO1 | 104.105 | 22.8326 | -1.2616 | 3 | 2 |
92,354 | 2.80706 | 1.47804 | 1.3142 | 0.5092 | 76.66 | -0.2395 | 0.0777 | 0.3171 | 1,063.7355 | 0.186035 | -424.246595 | -424.239003 | -424.238059 | -424.278249 | 31.241 | OC1CC2COC(C2)C1 | OC1CC2COC(C1)C2 | false | CC1CC2CCC(C1)C2 | C1CC2COC(C1)C2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
97,871 | 6.93052 | 0.43317 | 0.41078 | 4.1538 | 89.68 | -0.26 | -0.0605 | 0.1995 | 2,559.4954 | 0.132491 | -384.642902 | -384.632206 | -384.631262 | -384.681846 | 34.913 | CCC#CCC#CC=O | CCC#CCC#CC=O | true | CCCCCCCCC | 120.151 | 36.524 | 0.9922 | 1 | 0 |
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