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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
63,323 | 2.66355 | 1.52433 | 1.25733 | 3.1471 | 67.76 | -0.244 | -0.0299 | 0.2141 | 1,037.425 | 0.134084 | -458.970487 | -458.962158 | -458.961214 | -459.003168 | 31.985 | CC1(O)CC(=O)C2OC12 | CC1(O)CC(=O)C2OC21 | false | CC1CC(C)(C)C2CC12 | O=C1CCC2OC12 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
82,246 | 2.36487 | 1.99702 | 1.41707 | 2.5245 | 72.97 | -0.2439 | 0.0556 | 0.2995 | 965.5396 | 0.161561 | -422.993923 | -422.986574 | -422.985629 | -423.025674 | 29.623 | OC1C2CC2C2OCC12 | OC1C2CC2C2OCC12 | true | CC1C2CCC2C2CC12 | C1OC2C1CC1CC12 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
131,468 | 3.28226 | 1.60787 | 1.1307 | 1.3386 | 72.74 | -0.2114 | -0.0249 | 0.1865 | 1,012.3077 | 0.11617 | -416.815956 | -416.809078 | -416.808134 | -416.847218 | 26.994 | OC1C=CC2=C1NN=C2 | OC1C=Cc2cn[nH]c21 | false | CC1CCC2CCCC12 | C1=Cc2cn[nH]c2C1 | 122.127 | 32.5815 | 0.4699 | 2 | 2 |
82,277 | 3.23284 | 1.43089 | 1.10448 | 3.6076 | 77.46 | -0.2529 | -0.0656 | 0.1873 | 1,081.0494 | 0.136752 | -421.834863 | -421.82722 | -421.826276 | -421.866951 | 29.713 | OC1C2CC2C=C1C=O | O=CC1=CC2CC2C1O | false | CCC1CC2CC2C1C | C1=CC2CC2C1 | 124.139 | 31.7508 | 0.1223 | 2 | 1 |
74,068 | 3.52551 | 1.204 | 0.9031 | 8.1853 | 78.43 | -0.2227 | -0.0152 | 0.2075 | 1,220.5313 | 0.125541 | -434.109651 | -434.10133 | -434.100385 | -434.142693 | 30.974 | NC1=CC(=N)N(C1)C=O | N=C1C=C(N)CN1C=O | false | CCC1CC(C)CC1C | N=C1C=CCN1 | 125.131 | 32.7671 | -0.72173 | 3 | 2 |
49,912 | 4.65837 | 0.95298 | 0.90972 | 2.6116 | 69.35 | -0.2478 | -0.0281 | 0.2197 | 1,287.8696 | 0.134295 | -458.920443 | -458.912012 | -458.911068 | -458.954898 | 29.792 | O=CC1CC(O1)C1CO1 | O=CC1CC(C2CO2)O1 | false | CCC1CC(C2CC2)C1 | C1CC(C2CO2)O1 | 128.127 | 29.082 | -0.2584 | 3 | 0 |
45,264 | 3.14385 | 1.70508 | 1.36918 | 4.8176 | 67.71 | -0.2459 | 0.0354 | 0.2813 | 934.4028 | 0.12618 | -437.895732 | -437.88883 | -437.887885 | -437.927161 | 27.082 | O=C1NC2CC3OC3C12 | O=C1NC2CC3OC3C12 | true | CC1CC2CC3CC3C12 | O=C1NC2CC3OC3C12 | 125.127 | 28.6987 | -0.7279 | 2 | 1 |
15,445 | 4.19902 | 1.12257 | 1.02636 | 3.8635 | 69.06 | -0.2316 | 0.0595 | 0.2911 | 1,189.5668 | 0.164747 | -402.150526 | -402.141522 | -402.140578 | -402.184607 | 32.359 | OCCN1CC1CO | OCCN1CC1CO | true | CCCC1CC1CC | C1CN1 | 117.148 | 29.5326 | -1.3448 | 3 | 2 |
28,201 | 4.62772 | 1.20692 | 0.97925 | 1.094 | 81.1 | -0.1741 | 0.0273 | 0.2015 | 1,210.3077 | 0.150104 | -401.972937 | -401.965129 | -401.964185 | -402.005246 | 29.811 | CC1=CC2=C(CCN2)O1 | Cc1cc2c(o1)CCN2 | false | CC1CC2CCCC2C1 | c1cc2c(o1)CCN2 | 123.155 | 35.6387 | 1.55602 | 2 | 1 |
72,372 | 2.61061 | 1.66977 | 1.41787 | 2.6725 | 69.39 | -0.2482 | 0.0018 | 0.2499 | 960.6934 | 0.124758 | -437.911297 | -437.903408 | -437.902464 | -437.94375 | 29.848 | OC12CC=CC1NC2=O | O=C1NC2C=CCC12O | false | CC1CC2CCCC12C | O=C1NC2C=CCC12 | 125.127 | 30.6375 | -0.8242 | 2 | 2 |
50,891 | 6.52457 | 0.61167 | 0.56308 | 3.6533 | 69.76 | -0.2916 | -0.04 | 0.2515 | 1,821.8705 | 0.110905 | -453.993612 | -453.98421 | -453.983266 | -454.029639 | 31.246 | N=COC(=O)CCC#N | N#CCCC(=O)OC=N | false | CCCCC(C)CCC | 126.115 | 29.7227 | 0.44045 | 4 | 1 | |
69,115 | 2.5757 | 1.61458 | 1.21071 | 3.1733 | 76.39 | -0.239 | -0.0263 | 0.2127 | 1,073.1555 | 0.158482 | -423.034962 | -423.026497 | -423.025552 | -423.067604 | 32.473 | CC12CC1(OCC2)C=O | CC12CCOC1(C=O)C2 | false | CCC12CCCC1(C)C2 | C1CC2CC2O1 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
124,280 | 2.73043 | 1.58683 | 1.00981 | 3.4043 | 70.81 | -0.224 | -0.0474 | 0.1766 | 1,104.636 | 0.113496 | -453.994147 | -453.986109 | -453.985165 | -454.027329 | 29.448 | CC(=O)C1=NNC=C1O | CC(=O)c1n[nH]cc1O | false | CC(C)C1CCCC1C | c1cn[nH]c1 | 126.115 | 30.257 | 0.3179 | 3 | 2 |
36,551 | 8.04673 | 0.48533 | 0.47421 | 0.9659 | 94.24 | -0.2325 | 0.0429 | 0.2753 | 2,288.0171 | 0.157161 | -348.684258 | -348.674214 | -348.673269 | -348.72175 | 35.621 | C#CCCC#CC1CC1 | C#CCCC#CC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 118.179 | 38.567 | 1.8132 | 0 | 0 |
33,437 | 2.23142 | 2.00903 | 1.20305 | 4.2789 | 77.01 | -0.2569 | -0.0213 | 0.2356 | 1,002.3822 | 0.112338 | -379.55367 | -379.546095 | -379.545151 | -379.585555 | 29.343 | C#CC1(C#N)C2CN1C2 | C#CC1(C#N)C2CN1C2 | true | CCC1(CC)C2CC1C2 | C1C2CN1C2 | 118.139 | 32.24 | -0.17262 | 2 | 0 |
91,472 | 2.60774 | 1.68562 | 1.25592 | 4.3218 | 80.01 | -0.225 | 0.024 | 0.2489 | 1,043.052 | 0.161269 | -382.056615 | -382.048817 | -382.047873 | -382.088579 | 30.925 | CN1CC2CC1(C2)C#N | CN1CC2CC1(C#N)C2 | false | CCC12CC(CC1C)C2 | C1NC2CC1C2 | 122.171 | 33.698 | 0.60418 | 2 | 0 |
49,246 | 2.95216 | 1.48119 | 1.08795 | 2.949 | 79.6 | -0.2225 | -0.06 | 0.1625 | 1,107.3204 | 0.149026 | -401.945385 | -401.937744 | -401.9368 | -401.977889 | 28.934 | O=CC1=CCN2CCC12 | O=CC1=CCN2CCC12 | true | CCC1CCC2CCC12 | C1=CC2CCN2C1 | 123.155 | 34.125 | 0.1996 | 2 | 0 |
6,053 | 2.86929 | 1.41949 | 1.23554 | 1.3356 | 80.98 | -0.2584 | 0.0667 | 0.3251 | 1,162.9722 | 0.22038 | -351.420741 | -351.410008 | -351.409064 | -351.455426 | 40.298 | CCC(C)(O)C(C)C | CCC(C)(O)C(C)C | true | CCC(C)(C)C(C)C | 116.204 | 35.7528 | 1.8034 | 1 | 1 | |
88,089 | 3.12749 | 1.25849 | 1.16947 | 1.2682 | 82.26 | -0.2402 | 0.0833 | 0.3235 | 1,161.5053 | 0.183953 | -387.072432 | -387.064305 | -387.063361 | -387.104775 | 32.976 | OC1CC11CCC2CC12 | OC1CC12CCC1CC12 | false | CC1CC12CCC1CC12 | C1CC2(CC2)C2CC12 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
64,378 | 2.13218 | 1.86297 | 1.37158 | 1.8358 | 70.11 | -0.2504 | 0.0725 | 0.3229 | 1,017.2264 | 0.158314 | -460.144577 | -460.136054 | -460.13511 | -460.177341 | 33.088 | CC1(O)COCC11CO1 | CC1(O)COCC12CO2 | false | CC1(C)CCCC12CC2 | C1CC2(CO1)CO2 | 130.143 | 30.1258 | -0.4634 | 3 | 1 |
41,422 | 3.27001 | 1.84834 | 1.49817 | 2.0328 | 77.13 | -0.2395 | 0.0762 | 0.3157 | 922.3689 | 0.162481 | -385.841846 | -385.835401 | -385.834457 | -385.872283 | 27.424 | C1OC2C3C4CCC12C34 | C1CC23COC2C2C1C23 | false | C1CC23CCC2C2C1C23 | C1CC23COC2C2C1C23 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
69,633 | 3.49455 | 1.17167 | 1.13484 | 3.3436 | 81.93 | -0.218 | -0.0221 | 0.1959 | 1,168.9301 | 0.157806 | -385.840416 | -385.832051 | -385.831107 | -385.873056 | 32.568 | CC12CC1C1(CC21)C=O | CC12CC1C1(C=O)CC21 | false | CCC12CC1C1(C)CC12 | C1C2C1C1CC21 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
76,645 | 2.91787 | 1.05698 | 0.9012 | 3.2899 | 78.59 | -0.2377 | 0.0647 | 0.3023 | 1,360.576 | 0.181625 | -424.181247 | -424.171592 | -424.170648 | -424.217022 | 34.791 | CC1C(O)C1C1COC1 | CC1C(O)C1C1COC1 | true | CC1C(C)C1C1CCC1 | C1CC1C1COC1 | 128.171 | 32.9698 | 0.2596 | 2 | 1 |
18,946 | 6.70667 | 1.56629 | 1.50293 | 4.5553 | 66.44 | -0.2577 | 0.0068 | 0.2645 | 830.0353 | 0.108564 | -341.492528 | -341.486544 | -341.4856 | -341.522623 | 23.171 | N#CC1C2C3CC2N13 | N#CC1C2C3CC2N13 | true | CCC1C2C3CC2C13 | C1C2C3CN2C13 | 106.128 | 26.923 | -0.03512 | 2 | 0 |
103,880 | 2.93204 | 0.95179 | 0.81929 | 4.882 | 84.22 | -0.2466 | 0.026 | 0.2726 | 1,471.6919 | 0.180796 | -383.258689 | -383.248563 | -383.247619 | -383.29401 | 36.947 | CCC1(C)CN1CC#N | CCC1(C)CN1CC#N | true | CCCC1CC1(C)CC | C1CN1 | 124.187 | 35.882 | 0.99428 | 2 | 0 |
129,512 | 5.15377 | 0.98363 | 0.82693 | 5.3129 | 69.88 | -0.2119 | 0.0181 | 0.23 | 1,299.5526 | 0.115141 | -450.179968 | -450.171743 | -450.170799 | -450.213514 | 30.237 | NC(=O)NC1=CC=NN1 | NC(=O)Nc1ccn[nH]1 | false | CC(C)CC1CCCC1 | c1cn[nH]c1 | 126.119 | 31.7938 | -0.0997 | 2 | 3 |
69,833 | 3.01244 | 1.58306 | 1.26908 | 1.3279 | 77.71 | -0.2271 | 0.0686 | 0.2957 | 1,053.839 | 0.172279 | -403.116444 | -403.108674 | -403.10773 | -403.148227 | 31.454 | CC12CCN3CC3C1O2 | CC12CCN3CC3C1O2 | true | CC12CCC3CC3C1C2 | C1CN2CC2C2OC12 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
73,827 | 2.36617 | 1.77366 | 1.33963 | 0.3016 | 88.02 | -0.2032 | 0.0085 | 0.2118 | 1,073.7821 | 0.183724 | -349.961981 | -349.953801 | -349.952857 | -349.994169 | 32.848 | CC1=C(C)C2CC1C=C2 | CC1=C(C)C2C=CC1C2 | false | CC1C2CCC(C2)C1C | C1=CC2C=CC1C2 | 120.195 | 39.111 | 2.5287 | 0 | 0 |
97,294 | 2.52773 | 1.14377 | 0.83061 | 4.8686 | 84.45 | -0.2394 | -0.0156 | 0.2238 | 1,421.6937 | 0.157676 | -419.234963 | -419.225396 | -419.224452 | -419.269871 | 34.02 | CN=CN1C(C)CC1=O | CN=CN1C(=O)CC1C | false | CCCC1C(C)CC1C | O=C1CCN1 | 126.159 | 35.341 | 0.2653 | 2 | 0 |
115,412 | 2.72505 | 1.05005 | 0.84215 | 4.97 | 82.93 | -0.2485 | 0.0248 | 0.2733 | 1,429.3498 | 0.184122 | -383.294923 | -383.285549 | -383.284605 | -383.330411 | 34.349 | CCC1CCC(N1)C#N | CCC1CCC(C#N)N1 | false | CCC1CCC(CC)C1 | C1CCNC1 | 124.187 | 35.8497 | 1.04058 | 2 | 1 |
78,436 | 3.43988 | 1.37558 | 1.32802 | 1.3899 | 75.6 | -0.2056 | 0.017 | 0.2227 | 1,025.6088 | 0.149171 | -401.892931 | -401.885768 | -401.884824 | -401.924219 | 29.144 | OC1C2C1N1CC=CC21 | OC1C2C3C=CCN3C12 | false | CC1C2C3CCCC3C12 | C1=CC2C3CC3N2C1 | 123.155 | 32.9188 | -0.4003 | 2 | 1 |
133,594 | 3.15236 | 1.20586 | 1.05701 | 2.0562 | 61.94 | -0.2497 | 0.0175 | 0.2672 | 1,120.0731 | 0.122088 | -532.279682 | -532.271862 | -532.270918 | -532.312827 | 29.179 | FC(F)(F)C1CC=CC1 | FC(F)(F)C1CC=CC1 | true | CC(C)(C)C1CCCC1 | C1=CCCC1 | 136.116 | 27.919 | 2.5149 | 0 | 0 |
112,341 | 2.11616 | 1.39878 | 0.88619 | 4.7352 | 83.18 | -0.2363 | -0.0201 | 0.2162 | 1,337.7228 | 0.170737 | -403.214492 | -403.205041 | -403.204097 | -403.248844 | 34.843 | CCC1NC(=O)C=C1C | CCC1NC(=O)C=C1C | true | CCC1CC(C)CC1C | O=C1C=CCN1 | 125.171 | 35.9787 | 0.8411 | 1 | 1 |
46,659 | 2.49188 | 1.61275 | 1.43782 | 6.262 | 65.5 | -0.2834 | -0.0181 | 0.2653 | 947.1154 | 0.10257 | -436.725703 | -436.718563 | -436.717619 | -436.757682 | 26.439 | O=C1OCC2C(C#N)C12 | N#CC1C2COC(=O)C12 | false | CCC1C2CCC(C)C12 | O=C1OCC2CC12 | 123.111 | 27.042 | -0.07102 | 3 | 0 |
133,336 | 2.38093 | 1.88647 | 1.05363 | 2.0404 | 63.08 | -0.2284 | -0.0715 | 0.1569 | 999.6045 | 0.076852 | -513.894877 | -513.887557 | -513.886613 | -513.926659 | 27.404 | NC1=C(F)ON=CC1=O | Nc1c(F)oncc1=O | false | CC1CCCC(C)C1C | O=c1cconc1 | 130.078 | 27.1434 | -0.2439 | 4 | 1 |
65,492 | 2.97372 | 1.22043 | 1.01639 | 2.5482 | 78.26 | -0.2426 | 0.0281 | 0.2707 | 1,202.2007 | 0.145724 | -401.868167 | -401.85933 | -401.858386 | -401.901556 | 34.25 | OC1(CC2(CN2)C1)C#C | C#CC1(O)CC2(CN2)C1 | false | CCC1(C)CC2(CC2)C1 | C1CC2(C1)CN2 | 123.155 | 33.7505 | -0.5135 | 2 | 2 |
81,585 | 3.4413 | 1.20473 | 1.04922 | 2.1579 | 83.1 | -0.2306 | 0.0776 | 0.3081 | 1,229.0599 | 0.184415 | -383.155424 | -383.147194 | -383.14625 | -383.188519 | 32.059 | CC1C2CN1C2C1CN1 | CC1C2CN1C2C1CN1 | true | CC1C2CC1C2C1CC1 | C1NC1C1C2CN1C2 | 124.187 | 35.2367 | -0.3393 | 2 | 1 |
27,979 | 3.77321 | 1.24269 | 0.93596 | 6.724 | 69.6 | -0.2002 | -0.014 | 0.1862 | 1,158.0114 | 0.101026 | -470.037305 | -470.0292 | -470.028256 | -470.07007 | 29.781 | NC1=CN(C=O)C(=N)O1 | N=c1oc(N)cn1C=O | false | CCC1CC(C)CC1C | N=c1[nH]cco1 | 127.103 | 29.1136 | -0.81893 | 5 | 2 |
18,792 | 3.48287 | 2.43653 | 2.16109 | 0.4991 | 66.69 | -0.2103 | 0.0692 | 0.2794 | 729.5967 | 0.143782 | -363.788425 | -363.782182 | -363.781237 | -363.818438 | 25.28 | CC1C2OC3CN1C23 | CC1C2OC3CN1C32 | false | CC1C2CC3CC1C32 | C1C2OC3CN1C23 | 111.144 | 28.617 | -0.1599 | 2 | 0 |
120,374 | 2.7278 | 1.30297 | 0.97106 | 2.061 | 75.29 | -0.2171 | 0.0018 | 0.2189 | 1,219.9127 | 0.148958 | -435.284117 | -435.275307 | -435.274363 | -435.318692 | 31.772 | OCCN1C=NCC1=N | N=C1CN=CN1CCO | false | CCCC1CCCC1C | N=C1CN=CN1 | 127.147 | 34.8775 | -0.70013 | 3 | 2 |
89,914 | 5.47214 | 0.87459 | 0.82926 | 4.0035 | 74.28 | -0.2226 | -0.0001 | 0.2225 | 1,394.5326 | 0.145925 | -439.048735 | -439.040009 | -439.039065 | -439.082557 | 31.865 | CN1CC2(CC12)OC=O | CN1CC2(OC=O)CC12 | false | CCCC12CC(C)C1C2 | C1NC2CC12 | 127.143 | 30.915 | -0.3841 | 3 | 0 |
40,665 | 3.83255 | 1.2135 | 1.02177 | 1.8399 | 76.77 | -0.2374 | 0.0057 | 0.2431 | 1,168.5736 | 0.149211 | -401.898188 | -401.890755 | -401.889811 | -401.930492 | 29.01 | C1OC1C1C=CC2NC12 | C1=CC(C2CO2)C2NC12 | false | C1CC1C1CCC2CC21 | C1=CC(C2CO2)C2NC12 | 123.155 | 33.0817 | -0.0884 | 2 | 1 |
94,500 | 3.80026 | 0.81728 | 0.72653 | 2.886 | 84.6 | -0.2415 | -0.0255 | 0.216 | 1,518.222 | 0.109852 | -420.535661 | -420.526454 | -420.525509 | -420.57066 | 32.396 | OC1COC1C#CC#C | C#CC#CC1OCC1O | false | CCCCC1CCC1C | C1COC1 | 122.123 | 32.3558 | -0.6173 | 2 | 1 |
94,393 | 2.83774 | 1.30595 | 1.19539 | 1.2957 | 82.58 | -0.2368 | 0.0278 | 0.2647 | 1,152.1334 | 0.183725 | -387.090471 | -387.082192 | -387.081247 | -387.123224 | 32.968 | OC1CCC11CC=CC1 | OC1CCC12CC=CC2 | false | CC1CCC12CCCC2 | C1=CCC2(C1)CCC2 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
122,619 | 3.58793 | 0.85279 | 0.72059 | 2.5606 | 73.4 | -0.2347 | -0.0316 | 0.2031 | 1,554.2389 | 0.157306 | -460.151752 | -460.142258 | -460.141314 | -460.187429 | 33.822 | OCCOC1CCC1=O | O=C1CCC1OCCO | false | CCCCC1CCC1C | O=C1CCC1 | 130.143 | 31.0668 | -0.2732 | 3 | 1 |
1,050 | 7.76234 | 2.07104 | 1.65204 | 3.1775 | 55.42 | -0.2003 | 0.0447 | 0.2449 | 716.6718 | 0.103704 | -340.657197 | -340.650893 | -340.649949 | -340.687429 | 22.668 | COC1=CN=CN1 | COc1cnc[nH]1 | false | CCC1CCCC1 | c1c[nH]cn1 | 98.105 | 25.1397 | 0.4183 | 2 | 1 |
46,556 | 4.04437 | 1.17338 | 1.08015 | 4.8128 | 71.82 | -0.2595 | 0.0531 | 0.3126 | 1,152.6475 | 0.149727 | -439.133376 | -439.125708 | -439.124764 | -439.165813 | 29.61 | O=C1NCC2(CCC2)O1 | O=C1NCC2(CCC2)O1 | true | CC1CCC2(CCC2)C1 | O=C1NCC2(CCC2)O1 | 127.143 | 31.0657 | 0.6489 | 2 | 1 |
66,852 | 2.70175 | 2.09104 | 1.86918 | 0.8798 | 73.21 | -0.203 | 0.0766 | 0.2796 | 853.4791 | 0.149487 | -401.881906 | -401.875357 | -401.874413 | -401.912335 | 27.671 | CC12C3C4OC1CN2C34 | CC12C3CN1C1C(O3)C12 | false | CC12C3CC4C(C1C3)C42 | C1C2OC3C4C2N1C34 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
133,563 | 3.30751 | 1.18528 | 1.04669 | 3.4817 | 55.75 | -0.2384 | -0.0034 | 0.235 | 1,114.8308 | 0.099164 | -564.381446 | -564.373672 | -564.372728 | -564.414867 | 27.939 | FC(F)(F)C1=NCCN1 | FC(F)(F)C1=NCCN1 | true | CC(C)(C)C1CCCC1 | C1=NCCN1 | 138.092 | 26.3597 | 0.5504 | 2 | 1 |
76,150 | 2.07186 | 1.419 | 1.17378 | 0.6824 | 86.26 | -0.2265 | 0.0535 | 0.28 | 1,203.5409 | 0.178169 | -387.050008 | -387.039196 | -387.038252 | -387.084709 | 40.587 | CC1(C)C(O)C1(C)C#C | C#CC1(C)C(O)C1(C)C | false | CCC1(C)C(C)C1(C)C | C1CC1 | 124.183 | 36.7278 | 1.0266 | 1 | 1 |
130,952 | 6.30614 | 0.72625 | 0.68911 | 2.462 | 71.95 | -0.2627 | -0.0425 | 0.2202 | 1,557.1185 | 0.124504 | -434.069251 | -434.060867 | -434.059923 | -434.104685 | 28.62 | O=CCCN1C=CN=N1 | O=CCCn1ccnn1 | false | CCCCC1CCCC1 | c1c[nH]nn1 | 125.131 | 30.703 | -0.1329 | 4 | 0 |
24,707 | 4.01106 | 1.68491 | 1.19572 | 2.9045 | 66.25 | -0.2372 | -0.0311 | 0.2061 | 932.8003 | 0.092911 | -452.794425 | -452.788239 | -452.787295 | -452.825466 | 23.112 | C1OC2=CN=CN=C2O1 | c1ncc2c(n1)OCO2 | false | C1CCC2CCCC2C1 | c1ncc2c(n1)OCO2 | 124.099 | 28.155 | 0.2053 | 4 | 0 |
78,728 | 4.6751 | 1.18094 | 1.07106 | 4.6863 | 70.57 | -0.2425 | 0.0024 | 0.245 | 1,085.6421 | 0.113647 | -416.733893 | -416.72665 | -416.725706 | -416.765486 | 28.192 | OC1C2C3C1NC23C#N | N#CC12NC3C(O)C1C32 | false | CCC12CC3C(C)C1C32 | C1C2NC3C1C23 | 122.127 | 28.2545 | -1.15892 | 3 | 2 |
12,486 | 3.30401 | 2.04725 | 1.44421 | 3.3923 | 60.76 | -0.263 | 0.0076 | 0.2706 | 859.9945 | 0.132158 | -420.904973 | -420.897774 | -420.89683 | -420.936923 | 26.266 | O=C1CCCOCO1 | O=C1CCCOCO1 | true | CC1CCCCCC1 | O=C1CCCOCO1 | 116.116 | 26.145 | 0.2975 | 3 | 0 |
119,134 | 2.26962 | 1.42086 | 0.98506 | 6.6996 | 75.47 | -0.2389 | 0.0368 | 0.2757 | 1,237.2153 | 0.17184 | -440.312382 | -440.303372 | -440.302427 | -440.346428 | 34.19 | [NH3+]CCC1(CC1)C([O-])=O | [NH3+]CCC1(C(=O)[O-])CC1 | false | CCCC1(C(C)C)CC1 | C1CC1 | 129.159 | 29.0461 | -1.8515 | 2 | 1 |
59,540 | 2.64967 | 1.20225 | 1.1066 | 2.4864 | 78.22 | -0.2405 | 0.0729 | 0.3134 | 1,230.0669 | 0.18147 | -424.188126 | -424.178715 | -424.177771 | -424.222099 | 36.022 | CC(O)C1CC2C(O)C12 | CC(O)C1CC2C(O)C12 | true | CC(C)C1CC2C(C)C12 | C1CC2CC12 | 128.171 | 32.7746 | -0.006 | 2 | 2 |
9,635 | 4.23313 | 1.20522 | 1.08162 | 2.3822 | 66.52 | -0.2685 | 0.0103 | 0.2787 | 1,097.0117 | 0.129933 | -379.904956 | -379.896359 | -379.895414 | -379.938316 | 30.598 | CC1(NC1CO)C#N | CC1(C#N)NC1CO | false | CCC1CC1(C)CC | C1CN1 | 112.132 | 28.0275 | -0.76722 | 3 | 2 |
74,962 | 2.35434 | 1.85665 | 1.42918 | 1.2214 | 83.21 | -0.2288 | 0.0204 | 0.2491 | 1,033.046 | 0.183365 | -387.106506 | -387.098315 | -387.097371 | -387.138533 | 33.115 | CC1=CC2COC1(C)C2 | CC1=CC2COC1(C)C2 | true | CC1CC2CCC1(C)C2 | C1=CC2CC1CO2 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
62,875 | 2.68664 | 1.52579 | 1.12639 | 1.418 | 86.24 | -0.2521 | 0.0815 | 0.3336 | 1,175.5532 | 0.204256 | -388.22554 | -388.215974 | -388.21503 | -388.259004 | 38.116 | CC1(C)C2CC1C2(C)O | CC1(C)C2CC1C2(C)O | true | CC1(C)C2CC1C2(C)C | C1C2CC1C2 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
79,649 | 2.70776 | 1.49816 | 1.1904 | 1.6567 | 84.01 | -0.206 | 0.0306 | 0.2365 | 1,093.0456 | 0.145957 | -364.686244 | -364.677682 | -364.676738 | -364.71969 | 33.029 | CC1C2C3NC3C12C#C | C#CC12C(C)C1C1NC12 | false | CCC12C(C)C1C1CC12 | C1C2C1C1NC21 | 119.167 | 34.6317 | 0.2259 | 1 | 1 |
126,060 | 3.05875 | 1.5766 | 1.15117 | 2.7896 | 73.25 | -0.2394 | -0.0125 | 0.2269 | 1,053.4058 | 0.13868 | -417.992359 | -417.984943 | -417.983999 | -418.024457 | 28.461 | CC1NCC2=CON=C12 | CC1NCc2conc21 | false | CC1CCC2CCCC12 | c1onc2c1CNC2 | 124.143 | 31.7577 | 0.8388 | 3 | 1 |
21,209 | 5.34559 | 1.34893 | 1.09487 | 2.3552 | 64.06 | -0.1861 | 0.0538 | 0.2399 | 1,038.9116 | 0.120085 | -395.990515 | -395.982501 | -395.981557 | -396.022909 | 28.999 | CNC1=NNC(O)=C1 | CNc1cc(O)[nH]n1 | false | CCC1CCC(C)C1 | c1cn[nH]c1 | 113.12 | 29.7992 | 0.157 | 3 | 3 |
99,184 | 5.09657 | 0.78101 | 0.72854 | 1.087 | 68.61 | -0.2517 | 0.0046 | 0.2563 | 1,552.0864 | 0.146783 | -476.219467 | -476.209865 | -476.208921 | -476.256117 | 32.538 | NCC(=O)OC1COC1 | NCC(=O)OC1COC1 | true | CCC(C)CC1CCC1 | C1COC1 | 131.131 | 29.7534 | -1.1129 | 4 | 1 |
120,977 | 3.7746 | 0.82246 | 0.77233 | 0.1622 | 92.76 | -0.2587 | 0.0809 | 0.3396 | 1,643.4274 | 0.229793 | -352.337946 | -352.32843 | -352.327486 | -352.373032 | 36.304 | CCCC1CC2CCC12 | CCCC1CC2CCC12 | true | CCCC1CC2CCC12 | C1CC2CCC12 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
23,100 | 2.29742 | 1.37939 | 1.01178 | 4.0861 | 75.67 | -0.2619 | -0.0169 | 0.245 | 1,189.5412 | 0.136704 | -417.998556 | -417.990123 | -417.989178 | -418.032062 | 31.276 | ON=C1CCCC1C#N | N#CC1CCCC1=NO | false | CCC1CCCC1CC | N=C1CCCC1 | 124.143 | 32.1755 | 1.14028 | 3 | 1 |
71,504 | 3.01585 | 1.57619 | 1.40461 | 2.403 | 72.15 | -0.2278 | 0.0081 | 0.2358 | 971.9219 | 0.137667 | -417.978658 | -417.971427 | -417.970482 | -418.01003 | 29.003 | CC12NC3C1NC(=O)C23 | CC12NC3C1NC(=O)C32 | false | CC1CC2C3CC2(C)C13 | O=C1NC2C3NC2C13 | 124.143 | 30.7494 | -1.1549 | 2 | 2 |
95,574 | 2.56356 | 1.63354 | 1.06309 | 2.004 | 66.79 | -0.2702 | -0.0335 | 0.2368 | 1,076.6568 | 0.124874 | -475.054249 | -475.046345 | -475.045401 | -475.086979 | 29.564 | OC1CCN=COC1=O | O=C1OC=NCCC1O | false | CC1CCCCCC1C | O=C1CCCN=CO1 | 129.115 | 30.0748 | -0.6775 | 4 | 1 |
114,778 | 3.37351 | 1.36474 | 1.31046 | 1.8884 | 77.61 | -0.2311 | 0.0775 | 0.3086 | 1,075.2749 | 0.172991 | -403.105108 | -403.097458 | -403.096514 | -403.137229 | 30.137 | COC1CC2CC3C1N23 | COC1CC2CC3C1N23 | true | CCC1CC2CC3C1C23 | C1CC2C3CC1N23 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
14,464 | 3.72357 | 2.17401 | 2.15651 | 1.2828 | 69.92 | -0.2265 | 0.0967 | 0.3232 | 762.942 | 0.156451 | -347.81453 | -347.808267 | -347.807323 | -347.844442 | 26.126 | CC12OC3CC1C2C3 | CC12OC3CC1C2C3 | true | CC12CC3CC1C2C3 | C1C2CC3C1C3O2 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
80,667 | 2.61706 | 1.82932 | 1.33415 | 2.7469 | 72.36 | -0.2616 | 0.0122 | 0.2738 | 980.6321 | 0.150035 | -439.08661 | -439.079346 | -439.078401 | -439.118283 | 29.442 | OC1C2CC(C2)OC1=N | N=C1OC2CC(C2)C1O | false | CC1CC2CC(C2)C1C | N=C1CC2CC(C2)O1 | 127.143 | 31.3305 | 0.13337 | 3 | 2 |
92,213 | 2.8926 | 1.63283 | 1.49615 | 0.1598 | 87.55 | -0.2734 | 0.0857 | 0.3591 | 1,032.0988 | 0.210437 | -351.163325 | -351.156156 | -351.155211 | -351.194395 | 30.913 | CC1CC2CC3CC2C13 | CC1CC2CC3CC2C13 | true | CC1CC2CC3CC2C13 | C1CC2C3CC1C2C3 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
132,600 | 3.21532 | 1.31729 | 0.93515 | 3.3079 | 65.25 | -0.221 | -0.0258 | 0.1953 | 1,103.0192 | 0.089439 | -502.05531 | -502.048161 | -502.047216 | -502.086821 | 27.761 | NC1=CC(F)=CN=C1F | Nc1cc(F)cnc1F | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 130.097 | 28.5654 | 0.942 | 2 | 1 |
603 | 6.69577 | 2.91901 | 2.30451 | 3.7031 | 47.35 | -0.2985 | -0.0034 | 0.2951 | 546.1016 | 0.083973 | -285.281493 | -285.275526 | -285.274582 | -285.310917 | 20.526 | CC1OC1C#N | CC1OC1C#N | true | CCC1CC1C | C1CO1 | 83.09 | 19.948 | 0.29728 | 2 | 0 |
35,273 | 3.33066 | 0.88267 | 0.79357 | 1.6711 | 85.84 | -0.2423 | 0.0376 | 0.28 | 1,503.9392 | 0.170058 | -365.935496 | -365.92625 | -365.925306 | -365.970397 | 34.723 | C#CC1NC1CC1CC1 | C#CC1NC1CC1CC1 | true | CCC1CC1CC1CC1 | C1CC1CC1CN1 | 121.183 | 36.8857 | 0.7601 | 1 | 1 |
2,617 | 12.11759 | 1.01216 | 0.94698 | 4.2784 | 56.06 | -0.2796 | -0.0138 | 0.2658 | 1,098.8922 | 0.090318 | -319.560814 | -319.553465 | -319.55252 | -319.592953 | 24.182 | N#CCNCC#N | N#CCNCC#N | true | CCCCCCC | 95.105 | 24.0957 | -0.37684 | 3 | 1 | |
78,889 | 2.6497 | 2.11444 | 1.49011 | 1.855 | 69.13 | -0.2196 | 0.0669 | 0.2865 | 890.8725 | 0.136799 | -421.767735 | -421.760775 | -421.759831 | -421.798565 | 29.267 | OC1C2C3C2C2C3C12O | OC1C2C3C2C2C3C12O | true | CC1C2C3C2C2C3C12C | C1C2C3C2C2C1C32 | 124.139 | 28.4066 | -0.7862 | 2 | 2 |
65,974 | 2.42918 | 1.47468 | 1.29426 | 2.5961 | 69.17 | -0.2588 | -0.0401 | 0.2187 | 1,053.1535 | 0.133801 | -458.938058 | -458.929663 | -458.928719 | -458.971093 | 31.669 | OC1(CCC11CO1)C=O | O=CC1(O)CCC12CO2 | false | CCC1(C)CCC12CC2 | C1CC2(C1)CO2 | 128.127 | 28.9308 | -0.5208 | 3 | 1 |
17,268 | 4.60477 | 1.02568 | 0.96053 | 0.1969 | 82.23 | -0.2585 | 0.0911 | 0.3496 | 1,323.3598 | 0.200085 | -313.047025 | -313.038071 | -313.037127 | -313.081261 | 33.463 | CC1CC1CC1CC1 | CC1CC1CC1CC1 | true | CC1CC1CC1CC1 | C1CC1CC1CC1 | 110.2 | 34.612 | 2.4425 | 0 | 0 |
86,710 | 3.40548 | 1.12233 | 0.95805 | 3.2026 | 75.79 | -0.2463 | -0.0235 | 0.2228 | 1,256.7009 | 0.158847 | -423.034346 | -423.025862 | -423.024918 | -423.067962 | 31.659 | CC1CC(C=O)C2OC12 | CC1CC(C=O)C2OC12 | true | CCC1CC(C)C2CC12 | C1CC2OC2C1 | 126.155 | 31.996 | 0.6087 | 2 | 0 |
19,931 | 3.60542 | 2.29264 | 1.84298 | 1.8547 | 69.34 | -0.2426 | 0.0723 | 0.3149 | 781.9837 | 0.156814 | -347.78198 | -347.775715 | -347.774771 | -347.812323 | 25.407 | C1C2CC3COC3C12 | C1OC2C1CC1CC12 | false | C1CC2C1CC1CC12 | C1OC2C1CC1CC12 | 110.156 | 29.444 | 1.0412 | 1 | 0 |
93,451 | 2.91152 | 1.38976 | 0.97381 | 1.8449 | 75.86 | -0.2411 | -0.0128 | 0.2283 | 1,185.5596 | 0.149872 | -435.314645 | -435.306355 | -435.305411 | -435.347643 | 31.628 | CC1NCC(=O)NC1=N | CC1NCC(=O)NC1=N | true | CC1CCC(C)C(C)C1 | N=C1CNCC(=O)N1 | 127.147 | 33.3341 | -0.92843 | 3 | 3 |
76,483 | 3.47485 | 1.05444 | 1.00313 | 4.7888 | 66.68 | -0.232 | 0.0307 | 0.2627 | 1,201.0536 | 0.122544 | -475.003583 | -474.994874 | -474.99393 | -475.037071 | 32.443 | OC1C(O)C11CC(=O)N1 | O=C1CC2(N1)C(O)C2O | false | CC1CC2(C1)C(C)C2C | O=C1CC2(CC2)N1 | 129.115 | 27.5043 | -2.0195 | 3 | 3 |
110,298 | 2.08389 | 1.40096 | 1.20534 | 1.3323 | 85.23 | -0.2424 | 0.068 | 0.3103 | 1,226.9785 | 0.205331 | -388.26155 | -388.251867 | -388.250923 | -388.295633 | 37.199 | CCC1C2C(O)C2C1C | CCC1C(C)C2C(O)C12 | false | CCC1C(C)C2C(C)C12 | C1CC2CC12 | 126.199 | 35.9318 | 1.2692 | 1 | 1 |
6,836 | 3.33035 | 1.45466 | 1.29945 | 3.5367 | 63.85 | -0.2482 | 0.054 | 0.3023 | 1,012.0662 | 0.151945 | -422.049506 | -422.040684 | -422.03974 | -422.083009 | 32.27 | CC1(O)COC1CO | CC1(O)COC1CO | true | CCC1CCC1(C)C | C1COC1 | 118.132 | 27.4496 | -0.8715 | 3 | 2 |
107,530 | 2.09302 | 1.57269 | 1.08868 | 1.7111 | 74.01 | -0.2427 | 0.0169 | 0.2596 | 1,137.0879 | 0.133742 | -421.73335 | -421.724567 | -421.723623 | -421.767113 | 32.744 | OCC12CC1OC2C#C | C#CC1OC2CC12CO | false | CCC1CC2CC12CC | C1OC2CC12 | 124.139 | 31.6298 | -0.2306 | 2 | 1 |
58,823 | 3.04001 | 1.25863 | 1.21608 | 3.2071 | 78.03 | -0.2186 | 0.0593 | 0.2779 | 1,155.3219 | 0.169072 | -403.051544 | -403.042818 | -403.041874 | -403.084873 | 33.851 | CC(C)C12OC1C1NC21 | CC(C)C12OC1C1NC12 | false | CC(C)C12CC1C1CC12 | N1C2C1C1OC21 | 125.171 | 33.1537 | 0.134 | 2 | 1 |
130,842 | 2.33056 | 1.59897 | 0.94833 | 1.5747 | 67.18 | -0.2978 | -0.1186 | 0.1792 | 1,096.1075 | 0.065891 | -451.552258 | -451.54504 | -451.544096 | -451.584614 | 25.065 | O=CC1=C(C=NO1)C#N | N#Cc1cnoc1C=O | false | CCC1CCCC1CC | c1cnoc1 | 122.083 | 26.6055 | 0.35878 | 4 | 0 |
49,104 | 2.27546 | 1.3494 | 0.86351 | 1.4833 | 81.19 | -0.2604 | -0.1003 | 0.1601 | 1,280.178 | 0.135366 | -421.868753 | -421.860184 | -421.85924 | -421.902534 | 30.544 | O=CC1=C(CCC1)C=O | O=CC1=C(C=O)CCC1 | false | CCC1CCCC1CC | C1=CCCC1 | 124.139 | 33.005 | 0.8647 | 2 | 0 |
20,592 | 3.24791 | 1.76338 | 1.20761 | 4.2807 | 64.06 | -0.2467 | -0.0048 | 0.2419 | 967.4195 | 0.118324 | -399.793505 | -399.785532 | -399.784588 | -399.826886 | 27.748 | CC1=C(CO)C=NO1 | Cc1oncc1CO | false | CCC1CCCC1C | c1cnoc1 | 113.116 | 27.1628 | 0.47532 | 3 | 1 |
50,581 | 3.30497 | 1.23733 | 1.06884 | 1.6482 | 76.77 | -0.2143 | -0.0262 | 0.1881 | 1,159.9269 | 0.160891 | -419.176266 | -419.168207 | -419.167263 | -419.209271 | 30.78 | O=CC1CN2CC2CN1 | O=CC1CN2CC2CN1 | true | CCC1CCC2CC2C1 | C1CN2CC2CN1 | 126.159 | 33.2157 | -1.1587 | 3 | 1 |
13,869 | 4.02615 | 1.49691 | 1.20688 | 1.237 | 72.61 | -0.2396 | 0.0312 | 0.2708 | 1,058.4422 | 0.165842 | -365.094397 | -365.085822 | -365.084878 | -365.128125 | 30.556 | CC(C)C1=NCCO1 | CC(C)C1=NCCO1 | true | CC(C)C1CCCC1 | C1=NCCO1 | 113.16 | 33.092 | 1.0711 | 2 | 0 |
39,747 | 3.20894 | 1.65715 | 1.48236 | 1.5438 | 78.18 | -0.2219 | 0.0933 | 0.3151 | 961.2679 | 0.161136 | -385.839142 | -385.832303 | -385.831359 | -385.870092 | 28.649 | C1CC11C2C3OCC1C23 | C1OC2C3C1C1(CC1)C23 | false | C1CC2C3C1C3C21CC1 | C1OC2C3C1C1(CC1)C23 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
101,315 | 3.24185 | 0.86178 | 0.74995 | 3.7867 | 70.09 | -0.2475 | -0.0264 | 0.2211 | 1,492.7897 | 0.145852 | -476.188368 | -476.178765 | -476.177821 | -476.223983 | 34.289 | OCC(O)C1NC1C=O | O=CC1NC1C(O)CO | false | CCC(C)C1CC1CC | C1CN1 | 131.131 | 29.8683 | -2.1211 | 4 | 3 |
50,305 | 3.27188 | 1.4517 | 1.10277 | 5.7855 | 72.34 | -0.2344 | -0.0169 | 0.2175 | 1,072.5285 | 0.12639 | -434.06982 | -434.062157 | -434.061213 | -434.102437 | 28.399 | N=CN1CC2NC2C1=O | N=CN1CC2NC2C1=O | true | CCC1CC2CC2C1C | O=C1NCC2NC12 | 125.131 | 31.2084 | -1.22393 | 3 | 2 |
85,551 | 2.54873 | 1.71834 | 1.28843 | 4.1834 | 67.76 | -0.2547 | 0.0141 | 0.2688 | 998.5683 | 0.136814 | -458.982982 | -458.975341 | -458.974397 | -459.015147 | 29.801 | OC1CC(=O)OC2CC12 | O=C1CC(O)C2CC2O1 | false | CC1CC(C)C2CC2C1 | O=C1CCC2CC2O1 | 128.127 | 28.6108 | -0.3173 | 3 | 1 |
81,187 | 3.33014 | 1.05737 | 0.95229 | 3.9003 | 69.49 | -0.2456 | -0.0249 | 0.2208 | 1,245.964 | 0.13326 | -458.896622 | -458.887976 | -458.887032 | -458.930976 | 31.543 | OC1C2CC1(CC=O)O2 | O=CCC12CC(O1)C2O | false | CCCC12CC(C1)C2C | C1C2CC1O2 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
64,533 | 3.98345 | 1.20581 | 1.07226 | 3.195 | 80.01 | -0.2237 | -0.0205 | 0.2032 | 1,153.0087 | 0.158662 | -385.820717 | -385.812723 | -385.811779 | -385.852949 | 31.843 | CC1(C=O)C2C3CC3C12 | CC1(C=O)C2C3CC3C21 | false | CCC1(C)C2C3CC3C21 | C1C2C1C1CC21 | 122.167 | 32.748 | 1.0873 | 1 | 0 |
42,981 | 2.84118 | 1.70775 | 1.2913 | 2.2699 | 73.05 | -0.244 | -0.0352 | 0.2088 | 987.7784 | 0.137973 | -417.978711 | -417.971468 | -417.970523 | -418.010367 | 28.448 | O=C1C2CN2CC11CN1 | O=C1C2CN2CC12CN2 | false | CC1C2CC2CC12CC2 | O=C1C2CN2CC12CN2 | 124.143 | 31.1017 | -1.4047 | 3 | 1 |
16,997 | 3.86404 | 2.26981 | 1.99352 | 1.7799 | 72.16 | -0.2069 | 0.0065 | 0.2135 | 752.8666 | 0.144841 | -326.676756 | -326.670632 | -326.669688 | -326.706482 | 25.587 | C1CC23NC12CC=C3 | C1=CC23CCC2(C1)N3 | false | C1CC23CCC2(C1)C3 | C1=CC23CCC2(C1)N3 | 107.156 | 31.5887 | 0.8209 | 1 | 1 |
111,996 | 2.69223 | 1.28006 | 1.1113 | 1.4041 | 83.34 | -0.2225 | 0.0218 | 0.2443 | 1,200.46 | 0.183351 | -387.079615 | -387.070857 | -387.069913 | -387.112741 | 34.054 | CC1C2C=CC(CO)C12 | CC1C2C=CC(CO)C12 | true | CCC1CCC2C(C)C12 | C1=CC2CC2C1 | 124.183 | 35.8598 | 1.0468 | 1 | 1 |
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