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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
9,273 | 4.3503 | 0.92065 | 0.79526 | 5.118 | 73.25 | -0.2674 | 0.0415 | 0.3089 | 1,423.3077 | 0.163513 | -365.078063 | -365.068356 | -365.067412 | -365.113248 | 33.504 | COC(C)CCC#N | COC(C)CCC#N | true | CCCCC(C)CC | 113.16 | 31.318 | 1.32508 | 2 | 0 | |
20,986 | 3.48558 | 2.23861 | 1.37491 | 3.2592 | 57.05 | -0.2197 | 0.0313 | 0.251 | 826.9604 | 0.095792 | -431.914112 | -431.906662 | -431.905718 | -431.946519 | 26.324 | CN1C(=N)ON=C1O | Cn1c(O)noc1=N | false | CC1CCC(C)C1C | N=c1[nH]cno1 | 115.092 | 22.9935 | -0.80183 | 5 | 2 |
43,420 | 2.32157 | 1.61404 | 1.05231 | 5.8029 | 84.29 | -0.2094 | -0.0377 | 0.1716 | 1,142.1208 | 0.149978 | -401.966896 | -401.958837 | -401.957893 | -401.999674 | 30.928 | O=C1C=CCCNC=C1 | O=C1C=CCCNC=C1 | true | CC1CCCCCCC1 | O=C1C=CCCNC=C1 | 123.155 | 35.9067 | 0.6187 | 2 | 1 |
90,204 | 3.02713 | 1.77794 | 1.59032 | 0.9237 | 71.78 | -0.2137 | 0.0479 | 0.2616 | 908.6518 | 0.133857 | -421.643824 | -421.636645 | -421.635701 | -421.675051 | 29.091 | CC1CC23OC4C2OC134 | CC1CC23OC4C2OC143 | false | CC1CC23CC4C2CC143 | C1CC23OC4C2OC143 | 124.139 | 28.989 | 0.315 | 2 | 0 |
61,810 | 2.89642 | 1.02788 | 0.89947 | 4.1751 | 77.91 | -0.257 | 0.0212 | 0.2782 | 1,379.8203 | 0.167916 | -440.26523 | -440.255097 | -440.254153 | -440.301178 | 36.164 | CC(OC=N)C1(C)CO1 | CC(OC=N)C1(C)CO1 | true | CCCC(C)C1(C)CC1 | C1CO1 | 129.159 | 33.6877 | 0.78747 | 3 | 1 |
106,666 | 2.8219 | 1.21095 | 1.01707 | 1.7609 | 71.91 | -0.2521 | 0.0651 | 0.3172 | 1,225.3585 | 0.156629 | -460.123144 | -460.113576 | -460.112632 | -460.15748 | 35.429 | CC12OC1(CO)CC2O | CC12OC1(CO)CC2O | true | CCC12CC(C)C1(C)C2 | C1CC2OC12 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
80,635 | 2.79909 | 1.58322 | 1.2712 | 4.6829 | 75.49 | -0.2375 | 0.0326 | 0.2701 | 1,022.4703 | 0.151395 | -398.109101 | -398.101569 | -398.100625 | -398.140971 | 29.94 | NC1C2CC(N2)C1C#N | N#CC1C2CC(N2)C1N | false | CCC1C2CC(C2)C1C | C1CC2CC1N2 | 123.159 | 32.4071 | -0.80242 | 3 | 2 |
22,928 | 2.40901 | 1.30912 | 1.11158 | 1.3561 | 76.8 | -0.2292 | 0.0117 | 0.2409 | 1,177.5642 | 0.145287 | -439.008322 | -438.999079 | -438.998135 | -439.042043 | 34.609 | CC1C2CC(=NO)C12O | CC1C2CC(=NO)C12O | true | CCC1CC2C(C)C12C | N=C1CC2CC12 | 127.143 | 31.4423 | 0.2173 | 3 | 2 |
46,145 | 4.58871 | 0.99416 | 0.84701 | 3.9391 | 74.9 | -0.2643 | 0.0061 | 0.2704 | 1,303.3578 | 0.13607 | -421.836918 | -421.828562 | -421.827618 | -421.870228 | 31.18 | O=C1CCC(CO1)C#C | C#CC1CCC(=O)OC1 | false | CCC1CCC(C)CC1 | O=C1CCCCO1 | 124.139 | 32.516 | 0.5728 | 2 | 0 |
113,008 | 2.29708 | 1.1655 | 1.04276 | 3.7292 | 79.91 | -0.2394 | -0.0162 | 0.2232 | 1,298.7182 | 0.180291 | -424.21563 | -424.205679 | -424.204735 | -424.250889 | 35.746 | COC1CC(C=O)C1C | COC1CC(C=O)C1C | true | CCC1CC(CC)C1C | C1CCC1 | 128.171 | 34.132 | 0.8563 | 2 | 0 |
31,756 | 5.30724 | 0.78353 | 0.72276 | 1.684 | 76.68 | -0.2049 | 0.0281 | 0.2329 | 1,546.3384 | 0.148544 | -439.109895 | -439.100759 | -439.099815 | -439.144655 | 33.284 | OCC1=CC(CO)=CN1 | OCc1c[nH]c(CO)c1 | false | CCC1CCC(CC)C1 | c1cc[nH]c1 | 127.143 | 32.6383 | -0.0007 | 2 | 3 |
103,731 | 2.16177 | 1.44433 | 1.00441 | 1.9278 | 76.83 | -0.256 | -0.0407 | 0.2153 | 1,232.8503 | 0.167975 | -440.271762 | -440.261404 | -440.260459 | -440.306774 | 37.467 | CC1(CO)NC1(C)C=O | CC1(C=O)NC1(C)CO | false | CCC1(C)CC1(C)CC | C1CN1 | 129.159 | 33.0955 | -0.7018 | 3 | 2 |
87,155 | 3.23911 | 1.13206 | 0.98179 | 1.4869 | 78.59 | -0.2433 | 0.0792 | 0.3225 | 1,278.1553 | 0.181323 | -424.190372 | -424.18093 | -424.179986 | -424.224636 | 35.324 | CC1(CC1O)C1CCO1 | CC1(C2CCO2)CC1O | false | CC1CC1(C)C1CCC1 | C1CC(C2CC2)O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
106,695 | 2.50756 | 1.4808 | 1.17451 | 2.2696 | 70.87 | -0.2504 | 0.0626 | 0.313 | 1,101.2194 | 0.146706 | -439.006959 | -438.998433 | -438.997489 | -439.040242 | 32.23 | CC12NC1(CO)C1OC21 | CC12NC1(CO)C1OC12 | false | CCC12CC1(C)C1CC12 | N1C2C1C1OC21 | 127.143 | 30.0185 | -1.1396 | 3 | 2 |
62,428 | 3.78906 | 1.23161 | 1.19953 | 1.9209 | 84.78 | -0.2172 | -0.0006 | 0.2167 | 1,104.9146 | 0.146669 | -364.75641 | -364.748183 | -364.747238 | -364.788652 | 32.474 | CC1(C#C)C2C=CCN12 | C#CC1(C)C2C=CCN21 | false | CCC1(C)C2CCCC21 | C1=CC2CN2C1 | 119.167 | 36.872 | 0.6323 | 1 | 0 |
17,936 | 3.3357 | 2.57709 | 2.0374 | 2.9472 | 58.62 | -0.2177 | -0.062 | 0.1557 | 687.8951 | 0.093877 | -398.444202 | -398.43794 | -398.436996 | -398.474113 | 24.814 | OC12C3CN=C1OC23 | OC12C3=NCC1C2O3 | false | CC12C3CCC1C2C3 | C1N=C2OC3C1C23 | 111.1 | 25.6148 | -0.8418 | 3 | 1 |
10,039 | 3.42315 | 1.25044 | 0.98498 | 5.9315 | 69.25 | -0.3291 | 0.013 | 0.3421 | 1,169.3527 | 0.129826 | -342.820932 | -342.812078 | -342.811134 | -342.854942 | 30.479 | CCC(CC#N)C#N | CCC(C#N)CC#N | false | CCCC(CC)CC | 108.144 | 29.624 | 1.44986 | 2 | 0 | |
78,420 | 5.08867 | 1.2331 | 1.21013 | 1.691 | 82.6 | -0.219 | 0.0922 | 0.3112 | 1,109.7498 | 0.173532 | -365.929382 | -365.922461 | -365.921517 | -365.960277 | 29.127 | CC1C2C1C1C3CN1C23 | CC1C2C1C1C3CN1C32 | false | CC1C2C3C4CC3C4C12 | C1C2C1C1C3CN1C23 | 121.183 | 33.916 | 0.5647 | 1 | 0 |
26,040 | 3.31057 | 1.14311 | 1.05261 | 2.3266 | 72.77 | -0.2449 | -0.0059 | 0.239 | 1,165.69 | 0.113242 | -416.787091 | -416.77883 | -416.777885 | -416.820601 | 30.057 | NC(C#C)C1=CN=CO1 | C#CC(N)c1cnco1 | false | CCC(C)C1CCCC1 | c1cocn1 | 122.127 | 32.2644 | 0.3076 | 3 | 1 |
56,388 | 3.14456 | 0.73327 | 0.61641 | 2.9808 | 85.77 | -0.2575 | -0.0497 | 0.2077 | 1,778.2534 | 0.131408 | -384.64648 | -384.635885 | -384.634941 | -384.684392 | 36.302 | CC(C#C)C#CC(C)=O | C#CC(C)C#CC(C)=O | false | CCC(C)CCC(C)C | 120.151 | 36.454 | 0.8481 | 1 | 0 | |
45,612 | 5.15448 | 0.98639 | 0.88425 | 2.885 | 77.35 | -0.2315 | -0.0108 | 0.2207 | 1,297.0542 | 0.138446 | -414.188223 | -414.180226 | -414.179282 | -414.221372 | 29.773 | N=C1CN=C(N1)C1CN1 | N=C1CN=C(C2CN2)N1 | false | CC1CCC(C2CC2)C1 | N=C1CN=C(C2CN2)N1 | 124.147 | 34.9551 | -1.06283 | 3 | 3 |
34,367 | 2.67255 | 1.68773 | 1.3123 | 2.4039 | 78.79 | -0.2291 | 0.0115 | 0.2406 | 1,003.1222 | 0.137043 | -380.822447 | -380.814793 | -380.813848 | -380.854579 | 29.707 | C#CC12CCN1C=NC2 | C#CC12CCN1C=NC2 | true | CCC12CCCC1CC2 | C1=NCC2CCN12 | 120.155 | 36.246 | 0.106 | 2 | 0 |
87,087 | 3.83136 | 0.7112 | 0.66432 | 4.1278 | 84.32 | -0.2584 | -0.0553 | 0.2031 | 1,678.4276 | 0.132553 | -421.788494 | -421.7785 | -421.777555 | -421.824251 | 34.8 | CC1(CC1O)C#CC=O | CC1(C#CC=O)CC1O | false | CCCCC1(C)CC1C | C1CC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
69,324 | 2.82783 | 1.34964 | 1.27315 | 1.2805 | 77.85 | -0.2273 | 0.0688 | 0.2961 | 1,128.6062 | 0.181035 | -424.22223 | -424.213096 | -424.212152 | -424.25524 | 36.038 | CC12CC1C(C)(O)CO2 | CC1(O)COC2(C)CC12 | false | CC1(C)CCC2(C)CC12 | C1CC2CC2O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
93,153 | 2.2523 | 1.74297 | 1.14669 | 4.1814 | 76.53 | -0.2579 | -0.0119 | 0.246 | 1,100.2209 | 0.160155 | -423.058379 | -423.049981 | -423.049037 | -423.091616 | 31.965 | CC1CC=CCOC1=O | CC1CC=CCOC1=O | true | CC1CCCCCC1C | O=C1CCC=CCO1 | 126.155 | 33.88 | 1.1256 | 2 | 0 |
52,812 | 2.845 | 1.07567 | 0.91315 | 1.4026 | 88.72 | -0.2239 | 0.0593 | 0.2832 | 1,385.1588 | 0.169545 | -365.944793 | -365.935207 | -365.934263 | -365.980667 | 35.144 | CC#CC1(C)CC2NC12 | CC#CC1(C)CC2NC21 | false | CCCC1(C)CC2CC21 | C1CC2NC12 | 121.183 | 36.8857 | 0.7601 | 1 | 1 |
90,036 | 3.27528 | 1.1607 | 1.00414 | 1.9365 | 76.58 | -0.2111 | 0.062 | 0.2731 | 1,257.6171 | 0.169519 | -440.231378 | -440.22221 | -440.221265 | -440.265596 | 33.812 | CN1CC2(C1)OCC2O | CN1CC2(C1)OCC2O | true | CC1CC2(CCC2C)C1 | C1CC2(CNC2)O1 | 129.159 | 32.1868 | -0.9383 | 3 | 1 |
95,310 | 2.6472 | 1.67886 | 1.4322 | 2.0597 | 77.32 | -0.2376 | 0.0793 | 0.3169 | 1,022.2024 | 0.185449 | -424.241949 | -424.234367 | -424.233423 | -424.273564 | 30.873 | CC1OCC2CC1CO2 | CC1OCC2CC1CO2 | true | CC1CCC2CCC1C2 | C1OCC2CC1CO2 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
7,712 | 3.63337 | 1.95703 | 1.32137 | 2.196 | 60.71 | -0.2677 | -0.0097 | 0.258 | 868.9787 | 0.109961 | -415.921572 | -415.914915 | -415.913971 | -415.952657 | 24.888 | N=C1CCOC(=O)N1 | N=C1CCOC(=O)N1 | true | CC1CCCC(C)C1 | N=C1CCOC(=O)N1 | 114.104 | 26.8274 | 0.09357 | 3 | 2 |
111,599 | 4.25 | 1.30267 | 1.25587 | 1.736 | 75.15 | -0.2341 | 0.0806 | 0.3147 | 1,072.4269 | 0.160464 | -422.968076 | -422.960704 | -422.95976 | -423.000254 | 28.951 | COC1C2OC3CC2C13 | COC1C2OC3CC2C31 | false | CCC1C2CC3CC2C31 | C1C2OC3CC2C13 | 126.155 | 31.055 | 0.4185 | 2 | 0 |
79,662 | 2.89816 | 1.53515 | 1.24336 | 3.9082 | 70.72 | -0.2469 | -0.0115 | 0.2354 | 1,006.7431 | 0.111103 | -416.707037 | -416.699245 | -416.698301 | -416.739398 | 29.17 | CN1C2C3OC3C12C#N | CN1C2C3OC3C21C#N | false | CCC12C(C)C1C1CC12 | N1C2C1C1OC21 | 122.127 | 28.556 | -0.65622 | 3 | 0 |
125,830 | 3.01648 | 1.29596 | 0.98204 | 4.1102 | 74.98 | -0.2669 | -0.0342 | 0.2328 | 1,205.4746 | 0.135962 | -417.968657 | -417.960451 | -417.959507 | -418.002662 | 29.878 | CC1=NON=C1C1CC1 | Cc1nonc1C1CC1 | false | CC1CCCC1C1CC1 | c1nonc1C1CC1 | 124.143 | 31.01 | 1.25542 | 3 | 0 |
47,090 | 2.6936 | 1.87249 | 1.32237 | 2.6793 | 64.84 | -0.2608 | 0.0049 | 0.2657 | 947.0377 | 0.126816 | -475.031823 | -475.024706 | -475.023762 | -475.06425 | 26.502 | N=C1OCC2OCOC12 | N=C1OCC2OCOC12 | true | CC1CCC2CCCC12 | N=C1OCC2OCOC12 | 129.115 | 28.2917 | -0.26463 | 4 | 1 |
114,036 | 2.57732 | 1.24677 | 1.03292 | 2.6007 | 79.15 | -0.2373 | 0.0679 | 0.3053 | 1,263.5169 | 0.18104 | -424.187265 | -424.177704 | -424.17676 | -424.221414 | 36.009 | CC1C2C(CO)OC12C | CC1C2C(CO)OC12C | true | CCC1CC2(C)C(C)C12 | C1OC2CC12 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
31,347 | 3.42157 | 1.14161 | 0.90978 | 4.4125 | 78.64 | -0.2304 | -0.0319 | 0.1985 | 1,278.3166 | 0.136701 | -421.884362 | -421.876206 | -421.875262 | -421.917612 | 30.312 | CCC1=CC(=O)C=CO1 | CCc1cc(=O)cco1 | false | CCC1CCCC(C)C1 | O=c1ccocc1 | 124.139 | 34.356 | 1.2022 | 2 | 0 |
76,187 | 2.00605 | 1.32991 | 1.12353 | 3.2943 | 88.02 | -0.24 | -0.0119 | 0.2281 | 1,277.9244 | 0.202116 | -388.305247 | -388.29417 | -388.293226 | -388.340873 | 40.448 | CC1C(C)(C)C1(C)C=O | CC1C(C)(C)C1(C)C=O | true | CCC1(C)C(C)C1(C)C | C1CC1 | 126.199 | 37.116 | 1.8675 | 1 | 0 |
48,942 | 3.79141 | 1.45777 | 1.26229 | 2.8376 | 72.35 | -0.2441 | -0.0388 | 0.2053 | 1,000.3243 | 0.136062 | -421.784739 | -421.777639 | -421.776695 | -421.816377 | 27.868 | O=CC12CC3CC(O1)C23 | O=CC12CC3CC(O1)C32 | false | CCC12CC3CC(C1)C32 | C1C2CC3OC1C23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
31,980 | 4.89467 | 0.94345 | 0.82233 | 2.3769 | 73.54 | -0.1899 | 0.0369 | 0.2268 | 1,401.5914 | 0.13582 | -455.160727 | -455.151545 | -455.150601 | -455.195417 | 31.962 | CNC1=NC=C(OC)O1 | CNc1ncc(OC)o1 | false | CCC1CCC(CC)C1 | c1cocn1 | 128.131 | 32.6017 | 0.7249 | 4 | 1 |
117,553 | 2.53446 | 0.96157 | 0.8228 | 3.3596 | 76.38 | -0.2677 | 0.0297 | 0.2974 | 1,498.1267 | 0.168163 | -440.289398 | -440.278591 | -440.277647 | -440.325951 | 37.509 | COCC(C#N)C(C)O | COCC(C#N)C(C)O | true | CCCC(CC)C(C)C | 129.159 | 32.6598 | 0.15338 | 3 | 1 | |
115,329 | 2.14942 | 1.4145 | 1.14106 | 3.6163 | 74.03 | -0.2398 | 0.0587 | 0.2985 | 1,188.6661 | 0.182407 | -461.361126 | -461.351564 | -461.35062 | -461.395387 | 35.754 | CC1C(O)COC1CO | CC1C(O)COC1CO | true | CCC1CCC(C)C1C | C1CCOC1 | 132.159 | 31.9966 | -0.6255 | 3 | 2 |
110,409 | 3.48361 | 1.22772 | 1.04725 | 2.9675 | 78.97 | -0.2416 | 0.0845 | 0.3262 | 1,203.3698 | 0.171436 | -403.084114 | -403.075894 | -403.074949 | -403.116696 | 32.316 | CC12CC3C1N2C3CO | CC12CC3C(CO)N1C32 | false | CCC1C2CC3(C)C1C23 | C1C2CN3C1C23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
108,771 | 3.01245 | 1.09758 | 0.87196 | 4.4812 | 83.72 | -0.2344 | -0.0259 | 0.2085 | 1,369.655 | 0.172717 | -403.209298 | -403.200448 | -403.199504 | -403.243122 | 33.245 | CCC1=CC(=O)NCC1 | CCC1=CC(=O)NCC1 | true | CCC1CCCC(C)C1 | O=C1C=CCCN1 | 125.171 | 36.0007 | 0.8427 | 1 | 1 |
7,185 | 6.2948 | 0.78807 | 0.73704 | 3.0668 | 73.43 | -0.2505 | -0.021 | 0.2294 | 1,535.5593 | 0.173481 | -386.143252 | -386.13311 | -386.132166 | -386.179303 | 34.316 | COCC(C)CC=O | COCC(C)CC=O | true | CCCC(C)CCC | 116.16 | 31.721 | 0.8579 | 2 | 0 | |
83,552 | 2.86203 | 1.33595 | 1.1417 | 0.7964 | 88.8 | -0.2474 | 0.0552 | 0.3026 | 1,174.3076 | 0.183742 | -349.917798 | -349.909528 | -349.908584 | -349.950106 | 33.538 | CC1C2CCC1C2C#C | C#CC1C2CCC1C2C | false | CCC1C2CCC1C2C | C1CC2CC1C2 | 120.195 | 37.701 | 1.9117 | 0 | 0 |
58,445 | 2.43182 | 1.62796 | 1.20676 | 1.7178 | 70.78 | -0.2346 | 0.0589 | 0.2935 | 1,078.6538 | 0.157881 | -460.102121 | -460.093432 | -460.092487 | -460.135043 | 34.109 | CC(O)C1(O)C2COC12 | CC(O)C1(O)C2COC21 | false | CC(C)C1(C)C2CCC21 | C1OC2CC12 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
113,191 | 2.55317 | 0.99589 | 0.908 | 1.7791 | 75.01 | -0.2526 | 0.0669 | 0.3195 | 1,415.0985 | 0.178445 | -461.336643 | -461.325617 | -461.324673 | -461.373242 | 39.422 | CC(O)C1(C)OC1CO | CC(O)C1(C)OC1CO | true | CCC1CC1(C)C(C)C | C1CO1 | 132.159 | 32.0446 | -0.483 | 3 | 2 |
123,065 | 4.78324 | 0.61727 | 0.60709 | 1.2104 | 76.02 | -0.2491 | 0.0739 | 0.323 | 1,877.9226 | 0.181623 | -461.320445 | -461.310495 | -461.30955 | -461.357492 | 34.468 | OCCOCC1COC1 | OCCOCC1COC1 | true | CCCCCC1CCC1 | C1COC1 | 132.159 | 32.2138 | -0.3583 | 3 | 1 |
107,631 | 2.55676 | 1.50023 | 1.11996 | 1.6948 | 77.35 | -0.247 | 0.0736 | 0.3205 | 1,166.4393 | 0.18264 | -424.231109 | -424.222118 | -424.221174 | -424.264768 | 34.509 | CCC12OC1CCC2O | CCC12OC1CCC2O | true | CCC12CC1CCC2C | C1CC2OC2C1 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
108,873 | 2.85029 | 1.0721 | 0.84508 | 2.2955 | 81.85 | -0.2377 | 0.0099 | 0.2476 | 1,419.438 | 0.182588 | -424.231895 | -424.222542 | -424.221598 | -424.266271 | 35.04 | CCC1=CC(O)COC1 | CCC1=CC(O)COC1 | true | CCC1CCCC(C)C1 | C1=CCOCC1 | 128.171 | 35.1998 | 0.7139 | 2 | 1 |
44,031 | 3.23202 | 1.70086 | 1.56326 | 3.1558 | 74.03 | -0.2249 | -0.0468 | 0.1781 | 894.2701 | 0.123855 | -400.586524 | -400.579793 | -400.578849 | -400.617542 | 27.26 | O=C1CC23CN4C2CC134 | O=C1CC23CN4C2CC143 | false | CC1CC23CC4C2CC143 | O=C1CC23CN4C2CC143 | 121.139 | 29.899 | -0.2141 | 2 | 0 |
6,683 | 7.65518 | 0.72516 | 0.68743 | 18.6915 | 90.78 | -0.1521 | -0.0755 | 0.0766 | 1,549.8064 | 0.128928 | -417.034102 | -417.024885 | -417.023941 | -417.069396 | 31.632 | [O-]C(=O)CCNC=[NH2+] | [NH2+]=CNCCC(=O)[O-] | false | CCCCCC(C)C | 116.12 | 25.6161 | -3.4966 | 2 | 2 | |
127,659 | 2.54855 | 1.80579 | 1.07093 | 1.9157 | 80.62 | -0.219 | -0.0595 | 0.1596 | 1,097.0056 | 0.137027 | -414.202784 | -414.194481 | -414.193537 | -414.235646 | 30.924 | CN1N=CN=C(C)C1=N | Cc1ncnn(C)c1=N | false | CC1CCCC(C)C1C | N=c1cncn[nH]1 | 124.147 | 31.5947 | -0.39701 | 4 | 1 |
69,710 | 3.93543 | 1.35159 | 1.24006 | 5.1021 | 72.36 | -0.2257 | 0.0287 | 0.2545 | 1,038.1333 | 0.136791 | -417.97163 | -417.964101 | -417.963157 | -418.003344 | 29.725 | CC12NC1C1C2NC1=O | CC12NC1C1C(=O)NC12 | false | CC1CC2C1C1CC21C | O=C1NC2C3NC3C12 | 124.143 | 30.7494 | -1.1549 | 2 | 2 |
15,482 | 3.12626 | 2.12175 | 1.48538 | 3.7113 | 50.91 | -0.3044 | -0.035 | 0.2693 | 794.2072 | 0.072754 | -434.567836 | -434.561213 | -434.560268 | -434.599283 | 22.753 | O=C1OCOC1C#N | N#CC1OCOC1=O | false | CCC1CCCC1C | O=C1COCO1 | 113.072 | 21.445 | -0.59052 | 4 | 0 |
41,536 | 2.83885 | 1.65452 | 1.13988 | 3.4363 | 73.29 | -0.241 | 0.0225 | 0.2635 | 1,060.8646 | 0.150332 | -439.068529 | -439.061083 | -439.060139 | -439.100602 | 28.581 | C1OC2=NCCOCC12 | C1COCC2COC2=N1 | false | C1CCC2CCC2CC1 | C1COCC2COC2=N1 | 127.143 | 32.563 | 0.0615 | 3 | 0 |
66,063 | 2.41959 | 1.29173 | 1.22855 | 2.5108 | 69.6 | -0.2653 | -0.0511 | 0.2143 | 1,101.4205 | 0.121897 | -437.888819 | -437.879804 | -437.87886 | -437.923152 | 31.636 | CC1(OCC1C#N)C=O | CC1(C=O)OCC1C#N | false | CCC1CCC1(C)CC | C1COC1 | 125.127 | 29.524 | 0.11398 | 3 | 0 |
92,775 | 3.17136 | 1.18849 | 0.90756 | 3.9954 | 76.99 | -0.2424 | -0.0807 | 0.1616 | 1,260.3735 | 0.135058 | -421.880759 | -421.872106 | -421.871162 | -421.914654 | 31.118 | CC1CC=C(C=O)C1=O | CC1CC=C(C=O)C1=O | true | CCC1CCC(C)C1C | O=C1C=CCC1 | 124.139 | 32.935 | 0.7206 | 2 | 0 |
132,781 | 2.32218 | 1.86566 | 1.0355 | 3.4033 | 68.84 | -0.2159 | -0.0078 | 0.208 | 1,049.3662 | 0.101895 | -478.023074 | -478.015495 | -478.014551 | -478.054777 | 29.414 | NC1=C(F)C(O)=CN=C1 | Nc1cncc(O)c1F | false | CC1CCCC(C)C1C | c1ccncc1 | 128.106 | 30.2722 | 0.5085 | 3 | 2 |
42,624 | 2.84018 | 2.00278 | 1.40438 | 5.3388 | 65.96 | -0.2361 | -0.0807 | 0.1553 | 880.6917 | 0.102187 | -436.665057 | -436.658593 | -436.657649 | -436.69605 | 25.285 | O=C1C2C3CN(C23)C1=O | O=C1C(=O)N2CC3C1C32 | false | CC1C(C)C2C3CC1C32 | O=C1C(=O)N2CC3C1C32 | 123.111 | 27.488 | -0.9741 | 2 | 0 |
113,621 | 3.51148 | 0.86897 | 0.82952 | 4.3591 | 80.34 | -0.2888 | -0.0833 | 0.2054 | 1,455.8744 | 0.146222 | -401.965788 | -401.956313 | -401.955368 | -402.000959 | 33.609 | CCC1CC1C(=O)C#N | CCC1CC1C(=O)C#N | true | CCC(C)C1CC1CC | C1CC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
130,333 | 3.30653 | 1.40819 | 1.00898 | 3.3942 | 63.22 | -0.2384 | -0.0445 | 0.1938 | 1,069.0226 | 0.090657 | -486.048887 | -486.041473 | -486.040529 | -486.081141 | 27.479 | NC1=NON=C1NC=O | Nc1nonc1NC=O | false | CCCC1CCCC1C | c1cnon1 | 128.091 | 28.3971 | -0.7799 | 5 | 2 |
33,749 | 2.43741 | 1.67037 | 1.27421 | 1.4196 | 80.46 | -0.2419 | 0.0181 | 0.2601 | 1,034.2292 | 0.136121 | -380.725827 | -380.718132 | -380.717188 | -380.757807 | 30.631 | C#CC12CC(N1)C21CN1 | C#CC12CC(N1)C21CN1 | true | CCC12CC(C1)C21CC1 | C1C2NC1C21CN1 | 120.155 | 33.8384 | -0.9241 | 2 | 2 |
1,195 | 8.48546 | 1.13674 | 1.02138 | 2.3414 | 66.31 | -0.2392 | -0.011 | 0.2282 | 1,140.7997 | 0.121157 | -308.518356 | -308.509288 | -308.508344 | -308.555292 | 29.102 | CC#CCC(C)=O | CC#CCC(C)=O | true | CCCCC(C)C | 96.129 | 28.748 | 0.9888 | 1 | 0 | |
10,862 | 3.4023 | 1.64998 | 1.41365 | 1.8827 | 70.69 | -0.2452 | 0.0762 | 0.3215 | 975.9177 | 0.178446 | -386.157319 | -386.149427 | -386.148483 | -386.18909 | 31.052 | CC1CCC(O)CO1 | CC1CCC(O)CO1 | true | CC1CCC(C)CC1 | C1CCOCC1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
132,364 | 1.99569 | 1.83081 | 0.9605 | 2.519 | 67.08 | -0.2636 | -0.0325 | 0.2311 | 1,129.5625 | 0.101391 | -478.058412 | -478.050869 | -478.049925 | -478.090955 | 27.863 | CC1=CC(O)=NC(F)=N1 | Cc1cc(O)nc(F)n1 | false | CC1CC(C)CC(C)C1 | c1cncnc1 | 128.106 | 28.3918 | 0.62972 | 3 | 1 |
39,149 | 2.78048 | 2.05293 | 1.38543 | 1.4007 | 80.31 | -0.2222 | -0.0181 | 0.2041 | 957.4207 | 0.162239 | -385.848875 | -385.841956 | -385.841012 | -385.880202 | 28.07 | C1CC2=C3C1OC3CC2 | C1CC2OC3CCC1=C23 | false | C1CC2CC3CCC1C23 | C1CC2OC3CCC1=C23 | 122.167 | 34.155 | 1.638 | 1 | 0 |
51,943 | 8.17486 | 0.41165 | 0.40817 | 0.255 | 80.65 | -0.2526 | -0.0341 | 0.2185 | 2,517.4204 | 0.131487 | -421.81587 | -421.805348 | -421.804404 | -421.855433 | 34.042 | O=CCCC#CCC=O | O=CCC#CCCC=O | false | CCCCCCCCC | 124.139 | 33.755 | 0.5579 | 2 | 0 | |
23,382 | 3.69841 | 1.07277 | 0.95099 | 1.8756 | 75.22 | -0.2344 | 0.0027 | 0.2371 | 1,254.1323 | 0.14575 | -438.970048 | -438.961378 | -438.960434 | -439.004173 | 32.167 | CC(=NO)C1C2CC1O2 | CC(=NO)C1C2CC1O2 | true | CCC(C)C1C2CC1C2 | C1C2CC1O2 | 127.143 | 31.6635 | 0.6238 | 3 | 1 |
31,127 | 1.94837 | 1.65642 | 0.96404 | 1.8457 | 87.39 | -0.1692 | 0.0556 | 0.2247 | 1,280.194 | 0.182657 | -383.314914 | -383.30462 | -383.303676 | -383.350426 | 37.655 | CCC1=C(C)NC=C1N | CCc1c(N)c[nH]c1C | false | CCC1C(C)CCC1C | c1cc[nH]c1 | 124.187 | 39.3201 | 1.46772 | 1 | 2 |
103,192 | 3.2062 | 1.46951 | 1.30388 | 2.75 | 77.36 | -0.245 | 0.0858 | 0.3307 | 1,046.9851 | 0.171602 | -403.079179 | -403.07121 | -403.070265 | -403.111212 | 32.146 | CC1(CO)C2CC3C2N13 | CC1(CO)C2CC3C2N31 | false | CCC1(C)C2CC3C2C31 | C1C2CN3C1C23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
60,746 | 2.63272 | 1.20984 | 1.0139 | 3.743 | 63.6 | -0.2589 | -0.063 | 0.1959 | 1,178.4801 | 0.10918 | -494.883784 | -494.874896 | -494.873952 | -494.918202 | 31.09 | OC(C=O)C(=O)C1CO1 | O=CC(O)C(=O)C1CO1 | false | CCC(C)C(C)C1CC1 | C1CO1 | 130.099 | 26.8178 | -1.4859 | 4 | 1 |
57,937 | 3.38616 | 0.97794 | 0.80223 | 5.0175 | 66.73 | -0.2595 | -0.0036 | 0.2558 | 1,395.3289 | 0.133651 | -492.335366 | -492.325228 | -492.324284 | -492.371454 | 35.489 | CC(O)C(=N)OC(N)=O | CC(O)C(=N)OC(N)=O | true | CC(C)CC(C)C(C)C | 132.119 | 30.0759 | -0.56023 | 4 | 3 | |
1,253 | 6.05897 | 1.28038 | 1.17601 | 2.254 | 59.53 | -0.2565 | 0.0222 | 0.2787 | 1,011.4441 | 0.134919 | -362.906662 | -362.898251 | -362.897307 | -362.940129 | 28.918 | CC(O)COC=N | CC(O)COC=N | true | CCCCC(C)C | 103.121 | 26.4165 | -0.00913 | 3 | 2 | |
101,012 | 2.51666 | 1.02234 | 0.85064 | 2.2186 | 81.01 | -0.2548 | 0.0629 | 0.3177 | 1,450.9576 | 0.203978 | -425.399887 | -425.389167 | -425.388223 | -425.43567 | 39.841 | CC(CO)C1(CO)CC1 | CC(CO)C1(CO)CC1 | true | CCC(C)C1(CC)CC1 | C1CC1 | 130.187 | 35.0026 | 0.3873 | 2 | 2 |
114,581 | 2.62379 | 1.31438 | 1.00958 | 2.8022 | 77.06 | -0.2457 | 0.0184 | 0.2641 | 1,208.8948 | 0.132924 | -421.735542 | -421.726716 | -421.725772 | -421.769257 | 32.562 | COC1CC2OC12C#C | C#CC12OC1CC2OC | false | CCC1CC2CC12CC | C1CC2OC12 | 124.139 | 31.851 | 0.1759 | 2 | 0 |
102,036 | 2.14756 | 1.40146 | 0.91312 | 1.6273 | 71.28 | -0.2642 | -0.0166 | 0.2476 | 1,296.2932 | 0.145622 | -476.282744 | -476.272645 | -476.271701 | -476.318691 | 34.3 | CCN(C=O)C(=O)OC | CCN(C=O)C(=O)OC | true | CCC(C)C(CC)CC | 131.131 | 30.849 | 0.2311 | 3 | 0 | |
55,263 | 3.25327 | 1.01304 | 0.89444 | 3.3233 | 82.71 | -0.2255 | 0.0189 | 0.2444 | 1,380.31 | 0.170833 | -403.209266 | -403.199548 | -403.198604 | -403.244779 | 35.063 | CC1=CC(CC1)C(N)=O | CC1=CC(C(N)=O)CC1 | false | CC1CCC(C(C)C)C1 | C1=CCCC1 | 125.171 | 35.6754 | 0.828 | 1 | 1 |
104,909 | 2.0828 | 1.4335 | 1.00731 | 4.1718 | 87.52 | -0.2729 | 0.0375 | 0.3104 | 1,294.8695 | 0.192109 | -367.234325 | -367.223833 | -367.222889 | -367.269333 | 38.836 | CCC1(CC1(C)C)C#N | CCC1(C#N)CC1(C)C | false | CCC1(CC)CC1(C)C | C1CC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
81,515 | 2.25228 | 1.9759 | 1.19355 | 2.0339 | 71.13 | -0.2433 | 0.0185 | 0.2617 | 1,007.5045 | 0.122633 | -437.761555 | -437.753481 | -437.752537 | -437.793544 | 32.375 | NC1(C#C)C2OC1C2O | C#CC1(N)C2OC1C2O | false | CCC1(C)C2CC1C2C | C1C2CC1O2 | 125.127 | 30.4192 | -1.541 | 3 | 2 |
107,304 | 2.91818 | 1.21046 | 1.0136 | 1.8911 | 76.8 | -0.2366 | 0.0048 | 0.2414 | 1,240.5338 | 0.158258 | -423.018608 | -423.009838 | -423.008894 | -423.051991 | 33.338 | CC1=CC2OC2(CO)C1 | CC1=CC2OC2(CO)C1 | true | CCC12CC(C)CC1C2 | C1=CC2OC2C1 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
16,510 | 3.9371 | 2.49047 | 1.9077 | 0.7126 | 60.68 | -0.2193 | -0.0031 | 0.2162 | 698.0848 | 0.107408 | -382.479079 | -382.473152 | -382.472208 | -382.5086 | 24.566 | OC12C=CC3OC1C23 | OC12C=CC3OC1C32 | false | CC12CCC3CC1C32 | C1=CC2C3OC1C23 | 110.112 | 26.2408 | -0.3155 | 2 | 1 |
60,357 | 2.73235 | 0.87256 | 0.69496 | 3.8512 | 76.43 | -0.27 | 0.0106 | 0.2807 | 1,631.7606 | 0.167562 | -440.288792 | -440.277927 | -440.276983 | -440.326078 | 37.912 | CC(C)OCC(O)C#N | CC(C)OCC(O)C#N | true | CCC(C)CCC(C)C | 129.159 | 32.7078 | 0.29588 | 3 | 1 | |
49,205 | 3.45185 | 1.31724 | 0.95341 | 8.5479 | 72.83 | -0.2426 | -0.0977 | 0.1449 | 1,123.9228 | 0.089215 | -452.783292 | -452.775515 | -452.774571 | -452.815926 | 27.946 | N=C1NC=C(C=O)C1=O | N=C1NC=C(C=O)C1=O | true | CCC1CCC(C)C1C | N=C1NC=CC1=O | 124.099 | 30.0164 | -0.78123 | 3 | 2 |
53,895 | 1.87329 | 1.43479 | 1.13693 | 3.7088 | 67.62 | -0.2704 | -0.0594 | 0.211 | 1,152.8076 | 0.110461 | -454.008342 | -453.998766 | -453.997822 | -454.04418 | 33.101 | CC(=O)C(C#N)C(N)=O | CC(=O)C(C#N)C(N)=O | true | CCC(C(C)C)C(C)C | 126.115 | 28.9784 | -0.79952 | 3 | 1 | |
116,420 | 2.85005 | 1.29076 | 0.9395 | 5.2935 | 75.77 | -0.2448 | 0.0171 | 0.2619 | 1,252.5017 | 0.17403 | -440.338151 | -440.329715 | -440.328771 | -440.371443 | 32.344 | OCC1CCCNC1=O | O=C1NCCCC1CO | false | CCC1CCCCC1C | O=C1CCCCN1 | 129.159 | 32.8195 | -0.4951 | 2 | 2 |
55,506 | 3.59011 | 0.9895 | 0.77977 | 3.0036 | 68.89 | -0.2538 | -0.0647 | 0.189 | 1,398.2513 | 0.12331 | -471.279085 | -471.269446 | -471.268502 | -471.314449 | 33.869 | CC(=O)C(=N)NC(N)=O | CC(=O)C(=N)NC(N)=O | true | CC(C)CC(C)C(C)C | 129.119 | 31.1268 | -0.77903 | 3 | 3 | |
49,399 | 2.67586 | 1.72391 | 1.37024 | 3.1392 | 65.26 | -0.2558 | -0.044 | 0.2117 | 930.8842 | 0.100385 | -436.639486 | -436.632381 | -436.631437 | -436.671774 | 26.123 | O=CC1C2C3N2C1C3=O | O=CC1C2C(=O)C3C1N23 | false | CCC1C2C(C)C3C1C23 | O=C1C2CC3C1N23 | 123.111 | 27.764 | -1.1808 | 3 | 0 |
30,324 | 3.09416 | 1.65948 | 1.17517 | 2.5914 | 66.72 | -0.2119 | -0.0071 | 0.2048 | 998.7341 | 0.115734 | -453.944075 | -453.93694 | -453.935996 | -453.976078 | 26.834 | NC1COC2=C1OC=N2 | NC1COc2ncoc21 | false | CC1CCC2CCCC12 | c1nc2c(o1)CCO2 | 126.115 | 28.9264 | 0.0668 | 4 | 1 |
80,224 | 2.25898 | 1.59223 | 1.23241 | 4.8099 | 71.86 | -0.2391 | -0.0408 | 0.1983 | 1,060.268 | 0.121906 | -437.857319 | -437.848794 | -437.84785 | -437.89075 | 30.782 | CN1C2CC(=O)C12C=O | CN1C2CC(=O)C21C=O | false | CCC12C(C)CC1C2C | O=C1CC2NC12 | 125.127 | 29.97 | -0.7891 | 3 | 0 |
22,732 | 3.21864 | 1.16071 | 0.94591 | 2.2425 | 69.81 | -0.255 | -0.0117 | 0.2434 | 1,213.5186 | 0.121852 | -474.932084 | -474.923458 | -474.922514 | -474.965574 | 32.041 | ON=C1CC2(CO2)C1O | ON=C1CC2(CO2)C1O | true | CCC1CC2(CC2)C1C | N=C1CC2(CO2)C1 | 129.115 | 28.5283 | -0.6498 | 4 | 2 |
3,200 | 4.13485 | 3.4402 | 2.99423 | 1.7508 | 54.85 | -0.2506 | 0.0837 | 0.3343 | 558.2522 | 0.128578 | -345.663299 | -345.65811 | -345.657166 | -345.692089 | 20.7 | C1CC2OCC1O2 | C1CC2OCC1O2 | true | C1CC2CCC1C2 | C1CC2OCC1O2 | 100.117 | 23.847 | 0.5217 | 2 | 0 |
20,502 | 9.23399 | 0.99808 | 0.90583 | 4.1065 | 69.11 | -0.2445 | -0.0449 | 0.1996 | 1,202.9348 | 0.082642 | -377.477792 | -377.470364 | -377.46942 | -377.511718 | 25.066 | CC#CC1=CON=N1 | CC#Cc1conn1 | false | CCCC1CCCC1 | c1conn1 | 108.1 | 26.85 | 0.441 | 3 | 0 |
94,171 | 2.31823 | 1.3778 | 1.17819 | 1.7858 | 78.24 | -0.2305 | -0.013 | 0.2175 | 1,194.448 | 0.178986 | -424.238879 | -424.228481 | -424.227537 | -424.27551 | 37.202 | CC1COC1(C)C(C)=O | CC(=O)C1(C)OCC1C | false | CC(C)C1(C)CCC1C | C1COC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
59,534 | 2.4947 | 1.15783 | 1.057 | 0.197 | 92.46 | -0.2448 | 0.0785 | 0.3233 | 1,351.6746 | 0.228601 | -352.335558 | -352.325644 | -352.3247 | -352.369921 | 38.484 | CC(C)C1CC2C(C)C12 | CC(C)C1CC2C(C)C12 | true | CC(C)C1CC2C(C)C12 | C1CC2CC12 | 124.227 | 39.089 | 2.5444 | 0 | 0 |
29,769 | 2.36834 | 1.50231 | 0.93954 | 1.2274 | 88.53 | -0.182 | 0.0567 | 0.2387 | 1,294.766 | 0.181734 | -383.314669 | -383.304032 | -383.303087 | -383.350395 | 37.829 | CN1C=C(C)C(C)=C1N | Cc1cn(C)c(N)c1C | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 124.187 | 39.2994 | 1.22414 | 2 | 1 |
51,353 | 6.01436 | 0.94566 | 0.9062 | 4.7402 | 75.41 | -0.2426 | 0.0244 | 0.267 | 1,279.4901 | 0.136904 | -417.923576 | -417.916114 | -417.91517 | -417.956626 | 28.16 | O=CNC1C2C3CN2C13 | O=CNC1C2C3CN2C31 | false | CCCC1C2C3CC2C13 | C1C2C3CN2C13 | 124.143 | 30.7597 | -1.2028 | 2 | 1 |
69,494 | 3.03711 | 1.4674 | 1.22656 | 0.9082 | 81.35 | -0.2383 | 0.082 | 0.3203 | 1,110.8809 | 0.184006 | -383.24711 | -383.238742 | -383.237798 | -383.27937 | 33.536 | CC12CC3NC3(C)C1N2 | CC12CC3NC3(C)C1N2 | true | CC12CC3CC3(C)C1C2 | C1C2NC2C2NC12 | 124.187 | 35.2744 | -0.1489 | 2 | 2 |
116,176 | 3.01594 | 1.04797 | 0.82414 | 1.2429 | 75.5 | -0.239 | 0.0669 | 0.3058 | 1,415.9181 | 0.182418 | -461.352467 | -461.34308 | -461.342136 | -461.386782 | 34.885 | COC1COCC(O)C1 | COC1COCC(O)C1 | true | CCC1CCCC(C)C1 | C1CCOCC1 | 132.159 | 32.2398 | -0.2174 | 3 | 1 |
127,661 | 2.5684 | 1.85571 | 1.08653 | 2.2141 | 78.04 | -0.2045 | -0.0421 | 0.1623 | 1,058.2125 | 0.126826 | -430.266048 | -430.258011 | -430.257067 | -430.298488 | 30.594 | CN1N=CN=C(N)C1=N | Cn1ncnc(N)c1=N | false | CC1CCCC(C)C1C | N=c1cncn[nH]1 | 125.135 | 31.2701 | -1.12323 | 5 | 2 |
78,892 | 2.87245 | 2.04717 | 1.65192 | 1.81 | 76.29 | -0.2342 | 0.0732 | 0.3074 | 892.9019 | 0.161927 | -385.848872 | -385.842354 | -385.84141 | -385.879377 | 27.801 | CC1C2C3C2C2C3OC12 | CC1C2OC3C2C2C1C32 | false | CC1C2CC3C2C2C1C32 | C1C2OC3C2C2C1C32 | 122.167 | 31.785 | 0.8955 | 1 | 0 |
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