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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
108,652 | 1.94073 | 1.69208 | 0.97768 | 3.3813 | 85.69 | -0.2347 | -0.0179 | 0.2169 | 1,255.2402 | 0.170844 | -403.194651 | -403.185282 | -403.184338 | -403.228975 | 34.34 | CCC1=C(C)COC1=N | CCC1=C(C)COC1=N | true | CCC1C(C)CCC1C | N=C1C=CCO1 | 125.171 | 36.6697 | 1.72037 | 2 | 1 |
118,011 | 1.91575 | 1.15808 | 0.88352 | 2.4278 | 80.92 | -0.2562 | 0.0415 | 0.2977 | 1,444.8792 | 0.178366 | -424.185225 | -424.174139 | -424.173194 | -424.222086 | 39.622 | CCOC(C)C(O)C#C | C#CC(O)C(C)OCC | false | CCCC(C)C(C)CC | 128.171 | 35.9278 | 0.4055 | 2 | 1 | |
2,892 | 6.2946 | 1.78315 | 1.48947 | 4.2811 | 64.39 | -0.3087 | 0.0392 | 0.3479 | 818.195 | 0.139266 | -288.67829 | -288.671443 | -288.670499 | -288.710744 | 24.464 | N#CC1CCCC1 | N#CC1CCCC1 | true | CCC1CCCC1 | C1CCCC1 | 95.145 | 27.571 | 1.70018 | 1 | 0 |
7,718 | 3.44929 | 2.07459 | 1.34564 | 1.987 | 56.65 | -0.2784 | -0.0285 | 0.2499 | 844.6142 | 0.096156 | -435.768775 | -435.762058 | -435.761114 | -435.800243 | 24.326 | N=C1COCC(=O)O1 | N=C1COCC(=O)O1 | true | CC1CCCC(C)C1 | N=C1COCC(=O)O1 | 115.088 | 24.6377 | -0.46293 | 4 | 1 |
9,608 | 3.00941 | 1.45963 | 1.18703 | 0.8944 | 82.31 | -0.2374 | 0.0507 | 0.2881 | 1,110.8609 | 0.174594 | -311.835529 | -311.826181 | -311.825236 | -311.869085 | 35.063 | CCC1(C)CC1C#C | C#CC1CC1(C)CC | false | CCC1CC1(C)CC | C1CC1 | 108.184 | 35.338 | 2.0558 | 0 | 0 |
29,365 | 3.37331 | 1.22216 | 0.90284 | 5.8502 | 79.06 | -0.2168 | -0.04 | 0.1768 | 1,236.8803 | 0.124016 | -437.931132 | -437.922474 | -437.92153 | -437.964343 | 31.705 | CC1=COC(C=O)=C1N | Cc1coc(C=O)c1N | false | CCC1CCC(C)C1C | c1ccoc1 | 125.127 | 33.2449 | 0.98272 | 3 | 1 |
130,182 | 2.07743 | 2.01225 | 1.024 | 3.7009 | 70.53 | -0.2128 | -0.0834 | 0.1295 | 1,039.2254 | 0.078388 | -464.985937 | -464.978035 | -464.977091 | -465.018602 | 28.298 | NC1=NNC2=C1N=NO2 | Nc1n[nH]c2onnc12 | false | CC1CCC2CCCC12 | c1n[nH]c2onnc12 | 125.091 | 28.3621 | -0.4719 | 5 | 2 |
124,844 | 3.40579 | 1.32687 | 1.21365 | 3.1741 | 82.27 | -0.2326 | 0.0339 | 0.2665 | 1,112.8062 | 0.160711 | -382.06547 | -382.057266 | -382.056322 | -382.098168 | 31.388 | CC1(C)CN2N=CC=C12 | CC1(C)Cn2nccc21 | false | CC1(C)CC2CCCC21 | c1cc2n(n1)CC2 | 122.171 | 35.253 | 1.1743 | 2 | 0 |
89,146 | 2.20377 | 1.68234 | 1.17774 | 3.9557 | 69.48 | -0.2591 | 0.0335 | 0.2926 | 1,050.0981 | 0.123289 | -437.858323 | -437.84984 | -437.848896 | -437.891181 | 31.892 | OC1CC2(O)C(C#N)C12 | N#CC1C2C(O)CC12O | false | CCC1C2C(C)CC12C | C1CC2CC12 | 125.127 | 28.1666 | -0.74832 | 3 | 2 |
45,336 | 2.54059 | 1.84265 | 1.21633 | 5.1441 | 66.88 | -0.2544 | 0.0016 | 0.2561 | 983.0235 | 0.115064 | -453.98434 | -453.97724 | -453.976296 | -454.016241 | 26.971 | N=C1OC2CNC(=O)C12 | N=C1OC2CNC(=O)C12 | true | CC1CCC2CC(C)C12 | N=C1OC2CNC(=O)C12 | 126.115 | 29.0994 | -0.89153 | 3 | 2 |
72,195 | 3.31423 | 1.79149 | 1.54738 | 1.5783 | 80.62 | -0.2214 | 0.0762 | 0.2976 | 943.2982 | 0.173892 | -365.973576 | -365.9668 | -365.965856 | -366.004186 | 28.957 | CC12CC3CC4C1N2C34 | CC12CC3CC4C3N1C42 | false | CC12CC3CC4C3C1C42 | C1C2CC3C4C1C2N34 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
15,602 | 3.02174 | 1.81004 | 1.26739 | 2.3749 | 68.34 | -0.246 | -0.0231 | 0.2229 | 975.3223 | 0.153497 | -384.958762 | -384.950589 | -384.949645 | -384.992448 | 29.295 | CC1OCCC1C=O | CC1OCCC1C=O | true | CCC1CCCC1C | C1CCOC1 | 114.144 | 29.585 | 0.6103 | 2 | 0 |
83,167 | 3.17842 | 1.38557 | 1.19994 | 4.3903 | 73.23 | -0.2485 | 0.049 | 0.2975 | 1,085.2899 | 0.149023 | -439.083226 | -439.075322 | -439.074378 | -439.115844 | 30.251 | CC1C2COC(=N)OC12 | CC1C2COC(=N)OC12 | true | CC1CCC2C(C)C2C1 | N=C1OCC2CC2O1 | 127.143 | 31.2057 | 0.60247 | 3 | 1 |
34,511 | 4.43476 | 1.43461 | 1.25804 | 5.4804 | 71.67 | -0.2561 | -0.0705 | 0.1856 | 955.4521 | 0.103273 | -395.681377 | -395.67505 | -395.674106 | -395.712148 | 24.924 | N#CC1=NC2C3CN1C23 | N#CC1=NC2C3CN1C32 | false | CCC1CC2C3CC1C23 | C1=NC2C3CN1C32 | 119.127 | 30.82 | -0.39532 | 3 | 0 |
10,318 | 2.64432 | 1.7987 | 1.16868 | 2.0807 | 71.75 | -0.2475 | -0.013 | 0.2344 | 1,048.5517 | 0.153323 | -381.164398 | -381.155426 | -381.154482 | -381.197962 | 32.14 | CCN(C=N)C(C)=O | CCN(C=N)C(C)=O | true | CCC(CC)C(C)C | 114.148 | 31.8447 | 0.46187 | 2 | 1 | |
89,837 | 3.25332 | 1.2984 | 1.03256 | 2.725 | 73.82 | -0.2567 | 0.0187 | 0.2754 | 1,165.316 | 0.148006 | -439.090634 | -439.082565 | -439.081621 | -439.123245 | 31.587 | OC1CC2(CC2)OC1=N | N=C1OC2(CC2)CC1O | false | CC1CC2(CC2)CC1C | N=C1CCC2(CC2)O1 | 127.143 | 31.4005 | 0.27747 | 3 | 2 |
8,653 | 2.50637 | 1.72508 | 1.38341 | 3.3419 | 66.79 | -0.2455 | -0.0223 | 0.2233 | 966.0126 | 0.125953 | -383.704937 | -383.695342 | -383.694398 | -383.739373 | 33.447 | CC(CO)(C=O)C#C | C#CC(C)(C=O)CO | false | CCC(C)(CC)CC | 112.128 | 30.0898 | -0.1829 | 2 | 1 | |
5,528 | 3.09043 | 1.81683 | 1.23574 | 1.4154 | 71.73 | -0.1785 | 0.0489 | 0.2274 | 993.1579 | 0.142457 | -363.900196 | -363.891764 | -363.89082 | -363.933439 | 30.778 | CCC1=C(O)C=CN1 | CCc1[nH]ccc1O | false | CCC1CCCC1C | c1cc[nH]c1 | 111.144 | 31.8355 | 1.2827 | 1 | 2 |
6,014 | 2.9233 | 1.75379 | 1.45215 | 4.5806 | 57.94 | -0.2484 | -0.0345 | 0.2139 | 899.7156 | 0.115287 | -436.974764 | -436.965524 | -436.96458 | -437.008772 | 32.408 | CC(O)(C=O)C(N)=O | CC(O)(C=O)C(N)=O | true | CCC(C)(C)C(C)C | 117.104 | 25.8822 | -1.5784 | 3 | 2 | |
120,265 | 3.0975 | 1.1051 | 0.97505 | 1.4818 | 78.83 | -0.2427 | 0.0736 | 0.3162 | 1,319.0564 | 0.18195 | -424.18937 | -424.180116 | -424.179172 | -424.223868 | 34.66 | CCOC1C2CC2C1O | CCOC1C(O)C2CC21 | false | CCCC1C(C)C2CC12 | C1CC2CC12 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
120,600 | 4.1317 | 0.72926 | 0.699 | 2.2218 | 79.92 | -0.2407 | 0.0352 | 0.2759 | 1,640.5357 | 0.155743 | -422.964967 | -422.954674 | -422.95373 | -423.000539 | 37.496 | OCCC1CC1(O)C#C | C#CC1(O)CC1CCO | false | CCCC1CC1(C)CC | C1CC1 | 126.155 | 33.5926 | -0.247 | 2 | 2 |
26,154 | 1.9082 | 1.24551 | 0.76013 | 1.0046 | 77.47 | -0.2483 | -0.0688 | 0.1795 | 1,469.2028 | 0.132473 | -455.191844 | -455.181095 | -455.180151 | -455.228662 | 36.125 | CC([NH3+])C1=C([O-])OC=N1 | CC([NH3+])c1ncoc1[O-] | false | CC(C)C1CCCC1C | c1cocn1 | 128.131 | 27.2521 | -0.9489 | 3 | 1 |
28,845 | 3.09686 | 1.55421 | 1.22114 | 5.5166 | 74.08 | -0.2446 | -0.0753 | 0.1693 | 994.3283 | 0.10331 | -429.064216 | -429.056766 | -429.055822 | -429.096104 | 28.205 | NC1=NC=NC(=N)N=C1 | N=c1ncnc(N)cn1 | false | CC1CCCC(C)CC1 | N=c1nccncn1 | 123.119 | 30.0941 | -1.06673 | 5 | 2 |
99,579 | 1.83808 | 1.29834 | 0.92593 | 3.6443 | 82.85 | -0.2477 | 0.0217 | 0.2694 | 1,353.0998 | 0.167968 | -403.140518 | -403.129839 | -403.128894 | -403.176784 | 37.669 | CCC(C#C)N(C)C=O | C#CC(CC)N(C)C=O | false | CCC(C)C(CC)CC | 125.171 | 36.739 | 0.4864 | 1 | 0 | |
95,165 | 2.41724 | 1.51643 | 1.1046 | 1.2002 | 85.86 | -0.234 | 0.0817 | 0.3157 | 1,216.5836 | 0.205967 | -388.300194 | -388.291169 | -388.290225 | -388.333289 | 35.887 | CC1CCC2CC2(C)O1 | CC1CCC2CC2(C)O1 | true | CC1CCC2CC2(C)C1 | C1COC2CC2C1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
53,092 | 4.8697 | 0.82289 | 0.72524 | 1.3135 | 87.04 | -0.2362 | -0.0107 | 0.2255 | 1,588.5564 | 0.147902 | -401.94335 | -401.934256 | -401.933311 | -401.979312 | 31.991 | CC#CC1=NCCCO1 | CC#CC1=NCCCO1 | true | CCCC1CCCCC1 | C1=NCCCO1 | 123.155 | 36.321 | 0.8285 | 2 | 0 |
13,519 | 3.17141 | 1.63982 | 1.40545 | 3.2615 | 67.88 | -0.2469 | -0.0225 | 0.2244 | 969.5336 | 0.151817 | -384.944754 | -384.935994 | -384.93505 | -384.978951 | 30.832 | CC1OCC1C(C)=O | CC(=O)C1COC1C | false | CC(C)C1CCC1C | C1COC1 | 114.144 | 29.585 | 0.6103 | 2 | 0 |
82,995 | 3.61161 | 1.58632 | 1.46324 | 1.9839 | 73.02 | -0.2373 | 0.0781 | 0.3154 | 952.5142 | 0.163022 | -423.018762 | -423.012182 | -423.011238 | -423.049361 | 28.057 | OC1C2OC3CCC2C13 | OC1C2OC3CCC2C31 | false | CC1C2CC3CCC2C31 | C1CC2C3CC2C1O3 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
124,238 | 2.66109 | 1.51399 | 0.9767 | 3.5125 | 74.08 | -0.264 | -0.0656 | 0.1984 | 1,158.9994 | 0.123758 | -434.097458 | -434.088595 | -434.08765 | -434.132666 | 30.829 | CC(=O)C1=C(C)N=NN1 | CC(=O)c1[nH]nnc1C | false | CC(C)C1CCCC1C | c1c[nH]nn1 | 125.131 | 31.1242 | 0.31572 | 3 | 1 |
40,087 | 3.89231 | 1.24668 | 1.05176 | 1.9931 | 83.38 | -0.2329 | -0.0002 | 0.2327 | 1,171.2187 | 0.160139 | -385.848393 | -385.840855 | -385.83991 | -385.880394 | 30.007 | C1OC11CC2CCC=C12 | C1=C2C(CC1)CC21CO1 | false | C1CC2CC3(CC3)C2C1 | C1=C2C(CC1)CC21CO1 | 122.167 | 34.107 | 1.4955 | 1 | 0 |
77 | 10.20392 | 4.16834 | 3.07281 | 1.7569 | 39.33 | -0.2685 | 0.0174 | 0.2859 | 427.6606 | 0.089436 | -268.32127 | -268.315051 | -268.314106 | -268.351214 | 19.501 | COC(C)=O | COC(C)=O | true | CCC(C)C | 74.079 | 17.69 | 0.1793 | 2 | 0 | |
131,495 | 3.93306 | 1.19059 | 1.02336 | 3.5291 | 75.79 | -0.2271 | 0.0268 | 0.2539 | 1,166.1734 | 0.137576 | -417.99631 | -417.988547 | -417.987603 | -418.029302 | 29.559 | OC1CC1N1C=CC=N1 | OC1CC1n1cccn1 | false | CC1CC1C1CCCC1 | c1cnn(C2CC2)c1 | 124.143 | 31.8878 | 0.1888 | 3 | 1 |
123,932 | 3.55321 | 1.61744 | 1.15028 | 3.4828 | 70.24 | -0.1933 | 0.0393 | 0.2326 | 1,008.4799 | 0.129195 | -434.071888 | -434.065103 | -434.064159 | -434.10296 | 26.998 | C1COC2=C(N1)C=NN2 | c1n[nH]c2c1NCCO2 | false | C1CCC2CCCC2C1 | c1n[nH]c2c1NCCO2 | 125.131 | 32.5724 | 0.214 | 3 | 2 |
126,273 | 2.31826 | 1.3796 | 0.91904 | 5.2244 | 75.1 | -0.2693 | -0.0799 | 0.1895 | 1,245.1434 | 0.123586 | -437.893145 | -437.884679 | -437.883734 | -437.927526 | 29.781 | CCC1=C(ON=C1)C=O | CCc1cnoc1C=O | false | CCC1CCCC1CC | c1cnoc1 | 125.127 | 31.2685 | 1.0495 | 3 | 0 |
4,126 | 3.83782 | 1.64542 | 1.3016 | 1.1501 | 65.87 | -0.2311 | 0.0128 | 0.2439 | 926.3244 | 0.117434 | -399.717868 | -399.710232 | -399.709288 | -399.749552 | 28.873 | ON=C1CC2CC12O | ON=C1CC2CC12O | true | CCC1CC2CC12C | N=C1CC2CC12 | 113.116 | 26.8953 | -0.0287 | 3 | 2 |
65,781 | 2.70946 | 1.29076 | 1.15524 | 4.021 | 75.09 | -0.2495 | 0.0257 | 0.2752 | 1,160.9843 | 0.171282 | -440.316796 | -440.307598 | -440.306653 | -440.351201 | 33.768 | CC1(CCOC1)NC=O | CC1(NC=O)CCOC1 | false | CCCC1(C)CCCC1 | C1CCOC1 | 129.159 | 33.0407 | -0.0886 | 2 | 1 |
47,484 | 2.61549 | 1.53299 | 1.11316 | 3.0425 | 80.64 | -0.2446 | 0.0242 | 0.2688 | 1,141.9306 | 0.172551 | -403.161568 | -403.15353 | -403.152586 | -403.194222 | 31.925 | N=C1CCCC2(CC2)O1 | N=C1CCCC2(CC2)O1 | true | CC1CCCC2(CC2)C1 | N=C1CCCC2(CC2)O1 | 125.171 | 34.6277 | 1.69677 | 2 | 1 |
75,937 | 2.84661 | 1.57018 | 1.12807 | 1.9818 | 60.81 | -0.2765 | -0.0097 | 0.2668 | 1,027.9296 | 0.112129 | -494.909178 | -494.901433 | -494.900489 | -494.941671 | 28.844 | OC1C(=O)OCC11CO1 | O=C1OCC2(CO2)C1O | false | CC1CCC2(CC2)C1C | O=C1CC2(CO1)CO2 | 130.099 | 25.6488 | -1.3269 | 4 | 1 |
90,722 | 4.12323 | 1.14906 | 1.04359 | 1.5559 | 83.34 | -0.2363 | 0.0747 | 0.311 | 1,239.2994 | 0.182476 | -387.048696 | -387.040357 | -387.039412 | -387.081707 | 32.754 | CC1OC2C1CC21CC1 | CC1OC2C1CC21CC1 | true | CC1CC2C1CC21CC1 | C1OC2C1CC21CC1 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
19,179 | 3.75375 | 1.8129 | 1.44193 | 2.982 | 60.48 | -0.2401 | 0.064 | 0.3041 | 863.9937 | 0.130822 | -420.810333 | -420.803222 | -420.802278 | -420.841065 | 28.584 | OC1C2C(O)C1C2O | OC1C2C(O)C1C2O | true | CC1C2C(C)C1C2C | C1C2CC1C2 | 116.116 | 25.0004 | -1.6713 | 3 | 3 |
15,563 | 3.28404 | 1.75242 | 1.19961 | 0.7059 | 83.19 | -0.2235 | -0.0144 | 0.2091 | 1,016.5139 | 0.153576 | -310.662737 | -310.654668 | -310.653724 | -310.694951 | 30.746 | CC1CCC=C1C#C | C#CC1=CCCC1C | false | CCC1CCCC1C | C1=CCCC1 | 106.168 | 35.314 | 1.9759 | 0 | 0 |
133,003 | 2.524 | 1.59064 | 0.98162 | 5.7171 | 76.8 | -0.204 | -0.0162 | 0.1879 | 1,132.4967 | 0.113005 | -458.114362 | -458.106257 | -458.105313 | -458.147574 | 29.42 | CN=C1N=CNC=C1F | CN=c1nc[nH]cc1F | false | CCC1CCCCC1C | N=c1cc[nH]cn1 | 127.122 | 30.0327 | 0.0793 | 2 | 1 |
85,933 | 2.73021 | 1.32986 | 1.12484 | 4.7686 | 75.97 | -0.243 | 0.0589 | 0.3019 | 1,190.4536 | 0.170114 | -440.355035 | -440.345551 | -440.344606 | -440.389165 | 34.842 | CN1CC(C)(C)OC1=O | CN1CC(C)(C)OC1=O | true | CC1CC(C)(C)CC1C | O=C1NCCO1 | 129.159 | 33.19 | 0.847 | 2 | 0 |
65,252 | 3.0331 | 1.39667 | 1.17615 | 1.8704 | 80.11 | -0.2264 | 0.0205 | 0.2469 | 1,127.2782 | 0.171379 | -403.123519 | -403.115039 | -403.114095 | -403.1567 | 32.545 | CC1(CN1)C1OCC=C1 | CC1(C2C=CCO2)CN1 | false | CC1(C2CCCC2)CC1 | C1=CC(C2CN2)OC1 | 125.171 | 35.2877 | 0.3033 | 2 | 1 |
107,818 | 3.09253 | 1.39896 | 1.21293 | 0.2308 | 87.89 | -0.248 | 0.0858 | 0.3338 | 1,153.5005 | 0.208104 | -351.147864 | -351.139769 | -351.138825 | -351.180088 | 33.218 | CCC12CC3C(CC1)C23 | CCC12CCC3C(C1)C32 | false | CCC12CCC3C(C1)C32 | C1CC2C3CC1C23 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
71,872 | 3.08087 | 1.60234 | 1.28869 | 1.9208 | 68.86 | -0.2221 | -0.0162 | 0.2059 | 972.0791 | 0.125136 | -437.853903 | -437.846899 | -437.845955 | -437.885119 | 28.212 | OC12CN3CC(=O)C1C23 | O=C1CN2CC3(O)C1C23 | false | CC1CC2CC3(C)C1C23 | O=C1CN2CC3C1C32 | 125.127 | 28.8078 | -1.3858 | 3 | 1 |
109,742 | 2.61725 | 1.11362 | 1.03386 | 4.5176 | 77 | -0.2337 | 0.0146 | 0.2483 | 1,291.2633 | 0.170142 | -440.313905 | -440.304027 | -440.303083 | -440.348874 | 36.401 | CCC1C(O)C1C(N)=O | CCC1C(O)C1C(N)=O | true | CCC1C(C)C1C(C)C | C1CC1 | 129.159 | 32.4722 | -0.5114 | 2 | 2 |
71,278 | 2.67296 | 2.02707 | 1.45236 | 1.5199 | 67.4 | -0.2447 | -0.0312 | 0.2136 | 896.4529 | 0.125087 | -437.861166 | -437.854278 | -437.853334 | -437.892157 | 27.996 | OC12CC3C1N3CC2=O | O=C1CN2C3CC1(O)C32 | false | CC1CC2C3CC1(C)C23 | O=C1CN2C3CC1C32 | 125.127 | 28.8558 | -1.2433 | 3 | 1 |
51,288 | 3.52402 | 1.24997 | 0.9905 | 2.5838 | 78.49 | -0.2148 | -0.007 | 0.2078 | 1,174.0261 | 0.138149 | -418.014882 | -418.007209 | -418.006265 | -418.047574 | 29.286 | O=CNC1=CCC2NC12 | O=CNC1=CCC2NC12 | true | CCCC1CCC2CC12 | C1=CC2NC2C1 | 124.143 | 32.6114 | -0.6396 | 2 | 2 |
128,115 | 1.84796 | 1.81357 | 0.97679 | 2.7737 | 71.23 | -0.2498 | -0.0342 | 0.2156 | 1,192.558 | 0.136249 | -451.284931 | -451.27583 | -451.274886 | -451.319984 | 32.195 | CNC1=C(CN)ON=N1 | CNc1nnoc1CN | false | CCC1CCCC1CC | c1conn1 | 128.135 | 31.7361 | -0.43 | 5 | 2 |
27,724 | 3.01403 | 1.28108 | 0.89898 | 4.8651 | 70.68 | -0.2061 | -0.0052 | 0.2009 | 1,172.2688 | 0.089916 | -452.794294 | -452.786132 | -452.785188 | -452.82693 | 30.118 | OC1=CC(O)=C(N1)C#N | N#Cc1[nH]c(O)cc1O | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 124.099 | 28.8373 | 0.29758 | 3 | 3 |
76,513 | 3.20225 | 1.26682 | 1.15081 | 2.5451 | 72.01 | -0.2161 | 0.0454 | 0.2615 | 1,114.6918 | 0.147182 | -438.997807 | -438.989574 | -438.98863 | -439.030458 | 31.931 | OC1C(O)C11CN2CC12 | OC1C(O)C12CN1CC12 | false | CC1C(C)C12CC1CC12 | C1C2N1CC21CC1 | 127.143 | 29.8076 | -1.594 | 3 | 2 |
24,530 | 3.97814 | 1.7157 | 1.19872 | 6.0296 | 81.52 | -0.1961 | -0.0801 | 0.116 | 942.3741 | 0.105611 | -395.768386 | -395.762445 | -395.761501 | -395.79851 | 24.314 | N1C=CN=C2C=NC=C12 | c1c[nH]c2cncc-2n1 | false | C1CCC2CCCC2C1 | c1c[nH]c2cncc-2n1 | 119.127 | 33.0047 | 0.9095 | 2 | 1 |
61,498 | 3.37838 | 0.80676 | 0.74725 | 2.1165 | 78.16 | -0.2591 | 0.0069 | 0.266 | 1,540.5924 | 0.157928 | -419.247323 | -419.237031 | -419.236087 | -419.283539 | 35.509 | CC(CN(C)C=O)C#N | CC(C#N)CN(C)C=O | false | CCC(C)CC(C)CC | 126.159 | 33.471 | 0.23428 | 2 | 0 | |
123,017 | 4.98601 | 0.51205 | 0.4879 | 1.1028 | 94.95 | -0.2192 | 0.0898 | 0.3091 | 2,390.445 | 0.238991 | -369.594946 | -369.583646 | -369.582701 | -369.632606 | 40.576 | CCCCCN1CC1C | CCCCCN1CC1C | true | CCCCCC1CC1C | C1CN1 | 127.231 | 40.56 | 1.8807 | 1 | 0 |
125,683 | 2.72541 | 1.5653 | 1.00034 | 3.1469 | 68.48 | -0.2548 | -0.0299 | 0.2249 | 1,109.9954 | 0.114058 | -450.179069 | -450.170421 | -450.169476 | -450.213032 | 30.435 | CC1=NNN=C1C(N)=O | Cc1n[nH]nc1C(N)=O | false | CC(C)C1CCCC1C | c1cn[nH]n1 | 126.119 | 29.6376 | -0.78798 | 3 | 2 |
32,550 | 2.78474 | 1.53041 | 0.99476 | 4.4271 | 72.42 | -0.2137 | -0.0395 | 0.1743 | 1,125.4096 | 0.113702 | -453.987763 | -453.979729 | -453.978784 | -454.020759 | 29.118 | CNC1=COC=NC1=O | CNc1cocnc1=O | false | CCC1CCCCC1C | O=c1ccocn1 | 126.115 | 32.3197 | 0.0765 | 4 | 1 |
6,602 | 4.79503 | 1.28701 | 1.24006 | 0.0175 | 83.23 | -0.2839 | 0.0915 | 0.3754 | 1,119.1476 | 0.200188 | -313.039774 | -313.031296 | -313.030352 | -313.072311 | 33.022 | CCC12CC(C)(C1)C2 | CCC12CC(C)(C1)C2 | true | CCC12CC(C)(C1)C2 | C1C2CC1C2 | 110.2 | 34.682 | 2.5866 | 0 | 0 |
90,726 | 3.9073 | 1.11797 | 1.02493 | 1.503 | 82.44 | -0.2494 | 0.079 | 0.3285 | 1,237.3004 | 0.182799 | -387.044766 | -387.036465 | -387.035521 | -387.077753 | 33.172 | OC1CC2C1CC21CC1 | OC1CC2C1CC21CC1 | true | CC1CC2C1CC21CC1 | C1CC2C1CC21CC1 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
89,527 | 2.35393 | 1.63169 | 1.23982 | 1.4615 | 82.55 | -0.2102 | 0.0858 | 0.296 | 1,132.5902 | 0.19438 | -404.340231 | -404.331415 | -404.330471 | -404.37331 | 34.258 | CN1CC2(C)OCCC12 | CN1CC2(C)OCCC12 | true | CC1CC2(C)CCCC12 | C1CC2NCC2O1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
69,321 | 2.75905 | 1.34762 | 1.26785 | 1.2661 | 84.81 | -0.2237 | 0.0835 | 0.3072 | 1,172.2534 | 0.204802 | -388.296149 | -388.286808 | -388.285864 | -388.329242 | 37.125 | CC12CC1C(C)(C)CO2 | CC1(C)COC2(C)CC12 | false | CC1(C)CCC2(C)CC12 | C1CC2CC2O1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
106,682 | 2.61414 | 1.25111 | 1.06466 | 0.7591 | 87.02 | -0.2374 | 0.093 | 0.3304 | 1,291.3805 | 0.203793 | -388.262601 | -388.252573 | -388.251629 | -388.297151 | 37.752 | COC12CC1(C)C(C)C2 | COC12CC(C)C1(C)C2 | false | CCC12CC(C)C1(C)C2 | C1CC2CC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
42,813 | 4.22119 | 1.20332 | 1.18259 | 2.1597 | 66.1 | -0.2575 | -0.0486 | 0.2089 | 1,029.7849 | 0.10143 | -436.67331 | -436.666246 | -436.665301 | -436.705063 | 26.643 | O=C1C2CC1C(O2)C#N | N#CC1OC2CC1C2=O | false | CCC1CC2CC1C2C | O=C1C2COC1C2 | 123.111 | 27.388 | -0.13362 | 3 | 0 |
106,021 | 2.70993 | 1.58175 | 1.24636 | 4.197 | 75.16 | -0.2395 | 0.0024 | 0.2419 | 1,062.5263 | 0.147642 | -401.904588 | -401.89657 | -401.895625 | -401.937537 | 30.325 | CCC12C3CN(C13)C2=O | CCC12C(=O)N3CC1C32 | false | CCC12C(C)C3CC1C32 | O=C1C2C3CN1C32 | 123.155 | 31.715 | 0.237 | 1 | 0 |
111,858 | 2.22633 | 1.51109 | 1.19161 | 1.0809 | 78.32 | -0.2328 | 0.0773 | 0.31 | 1,159.2045 | 0.182534 | -424.210529 | -424.201447 | -424.200502 | -424.244054 | 34.577 | COC1C2CCCC12O | COC1C2CCCC21O | false | CCC1C2CCCC12C | C1CC2CC2C1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
15,469 | 2.78851 | 2.07009 | 1.46704 | 2.2769 | 66.51 | -0.2277 | -0.0281 | 0.1996 | 875.7848 | 0.118817 | -362.638567 | -362.631066 | -362.630122 | -362.670718 | 27.84 | O=C1CCNC1C#C | C#CC1NCCC1=O | false | CCC1CCCC1C | O=C1CCNC1 | 109.128 | 30.2477 | -0.4494 | 2 | 1 |
38,866 | 2.62961 | 1.90262 | 1.77847 | 1.8136 | 79.26 | -0.2308 | 0.0754 | 0.3063 | 919.3367 | 0.188036 | -387.105699 | -387.099218 | -387.098274 | -387.136157 | 28.154 | C1CC2CC3OC(C2)C13 | C1CC2C3CC1CC2O3 | false | C1CC2C3CC1CC2C3 | C1CC2C3CC1CC2O3 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
36,865 | 4.36178 | 0.93475 | 0.83446 | 1.3082 | 80.67 | -0.2384 | 0.0292 | 0.2676 | 1,432.1392 | 0.172329 | -403.157098 | -403.148368 | -403.147423 | -403.192311 | 31.526 | C(C1CC1)C1=NCCO1 | C1COC(CC2CC2)=N1 | false | C1CCC(CC2CC2)C1 | C1COC(CC2CC2)=N1 | 125.171 | 35.595 | 1.2152 | 2 | 0 |
27,849 | 2.06711 | 1.85383 | 0.97801 | 6.2805 | 69.07 | -0.2209 | -0.0167 | 0.2042 | 1,107.8993 | 0.10345 | -470.096564 | -470.08902 | -470.088075 | -470.128443 | 29.306 | NC1=CC(O)=NC(=O)N1 | Nc1cc(O)nc(=O)[nH]1 | false | CC1CC(C)CC(C)C1 | O=c1nccc[nH]1 | 127.103 | 30.9349 | -0.9423 | 4 | 3 |
36,464 | 2.87179 | 1.09183 | 0.84927 | 3.0815 | 74.97 | -0.2695 | -0.0003 | 0.2692 | 1,302.952 | 0.122976 | -400.703025 | -400.694147 | -400.693203 | -400.737989 | 31.331 | C#CC1OCC1CC#N | C#CC1OCC1CC#N | true | CCCC1CCC1CC | C1COC1 | 121.139 | 32.293 | 0.54828 | 2 | 0 |
84,527 | 2.33952 | 1.75349 | 1.43604 | 1.648 | 78.12 | -0.2369 | -0.0081 | 0.2288 | 987.6935 | 0.136006 | -380.816153 | -380.808153 | -380.807209 | -380.848389 | 30.865 | CC1N=CN2C(C#C)C12 | C#CC1C2C(C)N=CN12 | false | CCC1C2CCC(C)C12 | C1=NCC2CN12 | 120.155 | 36.202 | 0.1028 | 2 | 0 |
65,246 | 2.84003 | 1.30097 | 1.1151 | 3.692 | 73.12 | -0.2361 | -0.0289 | 0.2072 | 1,148.4276 | 0.14658 | -439.057545 | -439.049019 | -439.048075 | -439.091042 | 32.451 | OC1(CC1)C1NCC1=O | O=C1CNC1C1(O)CC1 | false | CC1CCC1C1(C)CC1 | O=C1CNC1C1CC1 | 127.143 | 30.9815 | -0.9478 | 3 | 2 |
58,078 | 1.80641 | 1.68414 | 1.11826 | 5.0682 | 74.81 | -0.2742 | -0.0045 | 0.2697 | 1,142.7975 | 0.133215 | -417.969654 | -417.959597 | -417.958653 | -418.004021 | 37.093 | CC(O)C(N)(C#C)C#N | C#CC(N)(C#N)C(C)O | false | CCC(C)(CC)C(C)C | 124.143 | 33.0452 | -0.77852 | 3 | 2 | |
48,199 | 2.07085 | 1.3965 | 0.8874 | 2.8169 | 74.73 | -0.2516 | -0.0409 | 0.2108 | 1,267.508 | 0.133238 | -421.768893 | -421.759585 | -421.758641 | -421.804425 | 32.311 | O=CC(C#C)C1COC1 | C#CC(C=O)C1COC1 | false | CCC(CC)C1CCC1 | C1COC1 | 124.139 | 32.696 | 0.0811 | 2 | 0 |
21,712 | 8.42776 | 1.16643 | 1.03333 | 5.9169 | 62.61 | -0.2384 | -0.0375 | 0.2009 | 1,042.6656 | 0.084523 | -410.806079 | -410.799011 | -410.798067 | -410.837818 | 24.665 | NC=NC1=NON=C1 | NC=Nc1cnon1 | false | CCCC1CCCC1 | c1cnon1 | 112.092 | 26.6374 | -0.3119 | 4 | 1 |
84,439 | 2.57007 | 1.66065 | 1.25677 | 1.3677 | 68.35 | -0.2283 | -0.0016 | 0.2266 | 1,012.1619 | 0.134198 | -458.937561 | -458.928933 | -458.927989 | -458.970085 | 33.618 | OC1C=CC2(O)CC12O | OC1C=CC2(O)CC12O | true | CC1CCC2(C)CC12C | C1=CC2CC2C1 | 128.127 | 29.6634 | -1.217 | 3 | 3 |
21,093 | 7.31066 | 1.39168 | 1.17787 | 5.7717 | 60.15 | -0.3065 | -0.0626 | 0.2439 | 929.218 | 0.073606 | -389.755731 | -389.749027 | -389.748083 | -389.787148 | 22.684 | CN1N=NC(=N1)C#N | Cn1nnc(C#N)n1 | false | CCC1CCC(C)C1 | c1nn[nH]n1 | 109.092 | 23.513 | -0.91822 | 5 | 0 |
12,832 | 3.18026 | 2.26268 | 1.712 | 1.4065 | 73.37 | -0.2339 | 0.0071 | 0.241 | 833.391 | 0.154527 | -347.778092 | -347.770982 | -347.770038 | -347.808915 | 28.211 | CC12CCC=C1CO2 | CC12CCC=C1CO2 | true | CC12CCCC1CC2 | C1=C2COC2CC1 | 110.156 | 31.674 | 1.4955 | 1 | 0 |
6,040 | 2.85357 | 1.47891 | 1.34887 | 3.3182 | 74.52 | -0.2376 | 0.0373 | 0.2749 | 1,069.3029 | 0.186481 | -366.310682 | -366.300388 | -366.299444 | -366.345932 | 37.44 | CCC(C)(C)C(N)=O | CCC(C)(C)C(N)=O | true | CCC(C)(C)C(C)C | 115.176 | 33.2664 | 0.9079 | 1 | 1 | |
97,409 | 5.55232 | 0.74097 | 0.71143 | 2.9587 | 84.71 | -0.2425 | 0.0283 | 0.2708 | 1,658.6249 | 0.170097 | -403.11239 | -403.103347 | -403.102403 | -403.147481 | 32.977 | CN=COC1CC2CC12 | CN=COC1CC2CC21 | false | CCCCC1CC2CC12 | C1CC2CC12 | 125.171 | 35.503 | 1.0695 | 2 | 0 |
105,251 | 2.04628 | 1.38066 | 1.04417 | 1.0627 | 90.21 | -0.2219 | 0.0844 | 0.3063 | 1,319.4809 | 0.215999 | -368.368258 | -368.358168 | -368.357224 | -368.402981 | 38.523 | CCC1(CC1C)N1CC1 | CCC1(N2CC2)CC1C | false | CCC1(C2CC2)CC1C | C1CC1N1CC1 | 125.215 | 38.376 | 1.4906 | 1 | 0 |
113,226 | 3.07486 | 0.99894 | 0.94886 | 1.1339 | 86.23 | -0.228 | 0.0865 | 0.3145 | 1,402.1222 | 0.204171 | -388.253314 | -388.24334 | -388.242395 | -388.28809 | 37.567 | COC1CC1(C)C1CC1 | COC1CC1(C)C1CC1 | true | CCC1CC1(C)C1CC1 | C1CC1C1CC1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
90,187 | 4.07088 | 1.57228 | 1.40517 | 1.389 | 74.42 | -0.2273 | 0.0541 | 0.2814 | 954.4257 | 0.148265 | -401.811181 | -401.804435 | -401.803491 | -401.84193 | 28.228 | CC1CC23OC4C2N1C34 | CC1CC23OC4C2N1C43 | false | CC1CC23CC4C2C1C43 | C1CC23OC4C2N1C43 | 123.155 | 31.098 | -0.0174 | 2 | 0 |
132,202 | 2.01706 | 1.80601 | 0.95354 | 5.1597 | 64.95 | -0.2302 | -0.0194 | 0.2108 | 1,104.8035 | 0.089229 | -497.898622 | -497.891214 | -497.89027 | -497.930522 | 28.198 | NC1=CC(=O)C=C(F)O1 | Nc1cc(=O)cc(F)o1 | false | CC1CC(C)CC(C)C1 | O=c1ccocc1 | 129.09 | 29.3484 | 0.3611 | 3 | 1 |
30,184 | 4.65727 | 1.24485 | 1.00907 | 3.5053 | 79.13 | -0.2008 | 0.0312 | 0.232 | 1,164.1322 | 0.150908 | -398.149166 | -398.141576 | -398.140632 | -398.181131 | 29.19 | CN1CC2=C(C1)N=CN2 | CN1Cc2nc[nH]c2C1 | false | CC1CC2CCCC2C1 | c1nc2c([nH]1)CNC2 | 123.159 | 33.7587 | 0.3551 | 2 | 1 |
84,409 | 3.22963 | 1.29573 | 0.98137 | 3.4683 | 73.58 | -0.2437 | -0.0374 | 0.2062 | 1,171.8398 | 0.124254 | -437.959034 | -437.950811 | -437.949867 | -437.992111 | 30 | CC1C=CN(C=O)C1=O | CC1C=CN(C=O)C1=O | true | CCC1CCC(C)C1C | O=C1CC=CN1 | 125.127 | 31.214 | 0.1348 | 2 | 0 |
72,106 | 2.90518 | 1.76196 | 1.58877 | 1.7752 | 65.97 | -0.219 | 0.0699 | 0.289 | 899.3322 | 0.137841 | -458.93829 | -458.931444 | -458.9305 | -458.969168 | 28.056 | OC12CC3COC1C2O3 | OC12CC3COC1C2O3 | true | CC12CC3CCC1C2C3 | C1OC2C3CC1OC32 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
74,551 | 4.35573 | 1.19755 | 0.98396 | 1.692 | 88.46 | -0.208 | -0.0142 | 0.1938 | 1,220.9873 | 0.160568 | -385.909012 | -385.901243 | -385.900299 | -385.941147 | 30.375 | CC1=CC2=CCOC2C1 | CC1=CC2=CCOC2C1 | true | CC1CC2CCCC2C1 | C1=CC2=CCOC2C1 | 122.167 | 36.197 | 1.6616 | 1 | 0 |
83,912 | 2.61811 | 1.41055 | 1.2187 | 4.9425 | 76.53 | -0.2693 | 0.0326 | 0.3019 | 1,088.7021 | 0.149214 | -401.963974 | -401.955734 | -401.95479 | -401.996592 | 31.405 | OC1C2CCCC12C#N | N#CC12CCCC1C2O | false | CCC12CCCC1C2C | C1CC2CC2C1 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
93,121 | 2.04189 | 1.65371 | 1.25657 | 1.3141 | 81.19 | -0.2445 | 0.0223 | 0.2668 | 1,096.4845 | 0.159446 | -385.872141 | -385.863541 | -385.862597 | -385.905034 | 33.654 | OC1CC=CCC1C#C | C#CC1CC=CCC1O | false | CCC1CCCCC1C | C1=CCCCC1 | 122.167 | 36.7038 | 0.9467 | 1 | 1 |
96,174 | 2.12072 | 1.81649 | 1.12982 | 1.6354 | 84.88 | -0.2393 | 0.0777 | 0.317 | 1,168.6505 | 0.208452 | -388.296957 | -388.28857 | -388.287626 | -388.329777 | 33.22 | CC1CCCC2COC12 | CC1CCCC2COC12 | true | CC1CCCC2CCC12 | C1CCC2OCC2C1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
44,564 | 3.22123 | 1.58791 | 1.42122 | 1.748 | 71.55 | -0.2413 | 0.0174 | 0.2587 | 952.9237 | 0.138882 | -417.981541 | -417.974785 | -417.973841 | -418.01283 | 27.091 | N=C1OC2C3CN3CC12 | N=C1OC2C1CN1CC21 | false | CC1CC2C1CC1CC12 | N=C1OC2C1CN1CC21 | 124.143 | 31.4507 | -0.32353 | 3 | 1 |
45,811 | 2.81087 | 1.74054 | 1.24872 | 3.9145 | 71.26 | -0.2171 | -0.0064 | 0.2107 | 986.0077 | 0.126318 | -437.906092 | -437.898717 | -437.897772 | -437.938406 | 28.421 | O=C1NC=CC2CC2O1 | O=C1NC=CC2CC2O1 | true | CC1CCCC2CC2C1 | O=C1NC=CC2CC2O1 | 125.127 | 30.6517 | 0.6284 | 2 | 1 |
119,820 | 5.95283 | 0.79019 | 0.70685 | 3.9125 | 71.85 | -0.244 | -0.0091 | 0.2349 | 1,553.4279 | 0.135337 | -455.178239 | -455.169286 | -455.168342 | -455.213043 | 31.345 | COCC1=NCC(=O)N1 | COCC1=NCC(=O)N1 | true | CCCC1CCC(C)C1 | O=C1CN=CN1 | 128.131 | 32.3207 | -0.8389 | 3 | 1 |
121,017 | 3.07918 | 0.91221 | 0.75936 | 1.2863 | 86.84 | -0.2362 | 0.0277 | 0.2639 | 1,552.4386 | 0.205913 | -388.300138 | -388.290335 | -388.289391 | -388.335056 | 36.709 | CC1C=CCC1CCO | CC1C=CCC1CCO | true | CCCC1CCCC1C | C1=CCCC1 | 126.199 | 38.1138 | 1.581 | 1 | 1 |
66,414 | 2.38591 | 1.56885 | 1.29103 | 5.0978 | 59.8 | -0.2892 | -0.0361 | 0.2531 | 974.7751 | 0.07612 | -472.610326 | -472.6027 | -472.601756 | -472.642675 | 27.639 | OC12C(OC1=O)C2C#N | N#CC1C2OC(=O)C12O | false | CCC1C2CC(C)C12C | O=C1OC2CC12 | 125.083 | 23.9328 | -1.20372 | 4 | 1 |
33,126 | 3.09928 | 0.99085 | 0.79828 | 1.7751 | 81.87 | -0.1931 | 0.0327 | 0.2258 | 1,471.9651 | 0.171408 | -403.177725 | -403.168304 | -403.167359 | -403.212379 | 34.896 | CCCC1=COC=C1N | CCCc1cocc1N | false | CCCC1CCCC1C | c1ccoc1 | 125.171 | 37.1154 | 1.8143 | 2 | 1 |
122,052 | 3.09843 | 0.77256 | 0.6498 | 2.3937 | 74.63 | -0.2492 | -0.0525 | 0.1967 | 1,727.7844 | 0.15436 | -460.168144 | -460.157546 | -460.156602 | -460.205258 | 35.647 | CCCOC(C=O)C=O | CCCOC(C=O)C=O | true | CCCCC(CC)CC | 130.143 | 32.159 | 0.1794 | 3 | 0 | |
7,818 | 3.10739 | 1.73025 | 1.1912 | 1.2327 | 78.17 | -0.2345 | 0.0253 | 0.2598 | 1,064.146 | 0.17733 | -349.021838 | -349.013537 | -349.012593 | -349.054198 | 31.474 | CC1COCC(C)=C1 | CC1=CC(C)COC1 | false | CC1CCCC(C)C1 | C1=CCOCC1 | 112.172 | 33.74 | 1.599 | 1 | 0 |
129,245 | 3.07505 | 1.28777 | 1.04228 | 1.4996 | 69.65 | -0.2201 | -0.0018 | 0.2183 | 1,121.794 | 0.100533 | -432.829293 | -432.82121 | -432.820266 | -432.863203 | 29.12 | N=C1OC=NN1CC#C | C#CCn1ncoc1=N | false | CCCC1CCCC1C | N=c1[nH]nco1 | 123.115 | 29.1807 | -0.41123 | 4 | 1 |
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