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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
22,609 | 2.35884 | 1.55992 | 1.05268 | 1.0437 | 76.36 | -0.2349 | 0.0064 | 0.2412 | 1,152.4673 | 0.145762 | -439.014146 | -439.005028 | -439.004084 | -439.047684 | 34.283 | CC12CC1C(O)C2=NO | CC12CC1C(O)C2=NO | true | CCC1C(C)C2CC12C | N=C1CC2CC12 | 127.143 | 31.4423 | 0.2173 | 3 | 2 |
89,628 | 3.96956 | 1.16503 | 0.9989 | 16.9659 | 68.21 | -0.1689 | -0.0297 | 0.1391 | 1,156.3311 | 0.123727 | -474.932115 | -474.924014 | -474.923069 | -474.965468 | 30.069 | [NH3+]C1CC2(OC12)C([O-])=O | [NH3+]C1CC2(C(=O)[O-])OC12 | false | CC1CC2(C(C)C)CC12 | C1CC2OC12 | 129.115 | 23.9041 | -3.1119 | 3 | 1 |
65,827 | 2.57247 | 1.32123 | 1.2304 | 4.2442 | 73.98 | -0.266 | 0.0104 | 0.2764 | 1,110.6277 | 0.134415 | -421.846762 | -421.838169 | -421.837225 | -421.879907 | 32.56 | CC1(CCC(=O)O1)C#C | C#CC1(C)CCC(=O)O1 | false | CCC1(C)CCC(C)C1 | O=C1CCCO1 | 124.139 | 32.564 | 0.7153 | 2 | 0 |
5,517 | 3.31033 | 1.79641 | 1.20606 | 3.8537 | 67.93 | -0.2085 | 0.0317 | 0.2402 | 975.5198 | 0.131521 | -379.960456 | -379.952393 | -379.951448 | -379.993376 | 28.757 | CC1=C(CO)NC=N1 | Cc1nc[nH]c1CO | false | CCC1CCCC1C | c1c[nH]cn1 | 112.132 | 29.2475 | 0.21042 | 2 | 2 |
83,417 | 2.85445 | 1.35811 | 1.12704 | 12.1476 | 65.73 | -0.1807 | -0.0137 | 0.1671 | 1,083.3184 | 0.124915 | -474.950112 | -474.94191 | -474.940966 | -474.98338 | 30.262 | OC1C2[NH2+]CC12C([O-])=O | O=C([O-])C12C[NH2+]C1C2O | false | CC(C)C12CCC1C2C | C1[NH2+]C2CC12 | 129.115 | 24.0272 | -3.9572 | 3 | 2 |
83,514 | 2.23192 | 1.94787 | 1.4956 | 2.5428 | 68.59 | -0.2252 | 0.0244 | 0.2497 | 945.5461 | 0.138418 | -455.139387 | -455.131907 | -455.130963 | -455.170815 | 30.059 | NC1=NC2COC1C2O | NC1=NC2COC1C2O | true | CC1CC2CCC1C2C | C1=NC2COC1C2 | 128.131 | 31.1572 | -1.5145 | 4 | 2 |
22,930 | 2.45467 | 1.33457 | 1.13208 | 0.5335 | 80.89 | -0.2309 | 0.0081 | 0.239 | 1,179.2235 | 0.157096 | -419.121479 | -419.11215 | -419.111205 | -419.155267 | 34.854 | CN1C2CC(=NO)C12C | CN1C2CC(=NO)C21C | false | CCC1CC2C(C)C12C | N=C1CC2NC12 | 126.159 | 33.7945 | 0.293 | 3 | 1 |
76,122 | 2.94182 | 1.34414 | 1.11012 | 1.7991 | 85.01 | -0.2302 | 0.033 | 0.2631 | 1,172.946 | 0.168952 | -365.942202 | -365.932856 | -365.931912 | -365.975747 | 35.677 | CC1C(C#C)N2CC12C | C#CC1C(C)C2(C)CN12 | false | CCC1C(C)C2(C)CC12 | C1CN2CC12 | 121.183 | 36.896 | 0.7122 | 1 | 0 |
61,410 | 2.80673 | 1.05953 | 0.83494 | 3.6914 | 69.17 | -0.2558 | -0.0346 | 0.2212 | 1,373.561 | 0.145172 | -476.285445 | -476.275539 | -476.274595 | -476.32103 | 35.602 | CC(=O)CC(O)C(N)=O | CC(=O)CC(O)C(N)=O | true | CC(C)CC(C)C(C)C | 131.131 | 30.4992 | -1.1883 | 3 | 2 | |
108,680 | 1.74497 | 1.61035 | 0.90286 | 0.8483 | 95.7 | -0.2149 | -0.0095 | 0.2053 | 1,352.4976 | 0.182021 | -349.956489 | -349.946887 | -349.945943 | -349.991162 | 35.829 | CCC1=C(CCC1)C#C | C#CC1=C(CC)CCC1 | false | CCC1CCCC1CC | C1=CCCC1 | 120.195 | 40.001 | 2.5101 | 0 | 0 |
77,252 | 2.71478 | 1.00934 | 0.92555 | 3.8863 | 80.81 | -0.2689 | 0.004 | 0.2729 | 1,392.393 | 0.179107 | -424.243791 | -424.233222 | -424.232277 | -424.279552 | 37.629 | CC1C(OC=O)C1(C)C | CC1C(OC=O)C1(C)C | true | CCCC1C(C)C1(C)C | C1CC1 | 128.171 | 33.882 | 1.2039 | 2 | 0 |
27,295 | 3.16528 | 1.31129 | 0.93791 | 6.3826 | 83.99 | -0.2087 | -0.0065 | 0.2022 | 1,245.1589 | 0.148369 | -402.026941 | -402.018153 | -402.017209 | -402.06026 | 32.787 | CC1=CC(=O)C(C)=CN1 | Cc1cc(=O)c(C)c[nH]1 | false | CC1CCC(C)C(C)C1 | O=c1cc[nH]cc1 | 123.155 | 36.5367 | 0.99174 | 1 | 1 |
74,563 | 2.58942 | 1.69541 | 1.33706 | 3.9869 | 69.48 | -0.26 | -0.0026 | 0.2574 | 979.9776 | 0.113218 | -416.825833 | -416.818193 | -416.817249 | -416.858243 | 28.209 | CC1=NC2C(O1)C2C#N | CC1=NC2C(C#N)C2O1 | false | CCC1C2CC(C)CC12 | C1=NC2CC2O1 | 122.127 | 30.873 | 0.32558 | 3 | 0 |
132,255 | 3.40275 | 1.25921 | 0.91909 | 5.4927 | 70.97 | -0.2808 | -0.0775 | 0.2033 | 1,128.4459 | 0.079144 | -439.70932 | -439.702617 | -439.701673 | -439.740783 | 24.985 | FC1=NC(=CC=C1)C#N | N#Cc1cccc(F)n1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 122.102 | 28.91 | 1.09238 | 2 | 0 |
38,357 | 2.31259 | 2.12732 | 1.39388 | 1.4369 | 75.75 | -0.204 | 0.0037 | 0.2077 | 964.821 | 0.162196 | -419.164839 | -419.157513 | -419.156569 | -419.196367 | 29.239 | C1C2CN1CCOC=N2 | C1=NC2CN(CCO1)C2 | false | C1CCC2CC(CC1)C2 | C1=NC2CN(CCO1)C2 | 126.159 | 34.672 | -0.2709 | 3 | 0 |
39,214 | 2.45323 | 1.82667 | 1.35985 | 0.1274 | 87.75 | -0.2524 | 0.0816 | 0.334 | 1,056.0608 | 0.210405 | -351.14279 | -351.135509 | -351.134565 | -351.173907 | 31.45 | C1C2CCC3CC(C3)C12 | C1CC2CC2C2CC1C2 | false | C1CC2CC2C2CC1C2 | C1CC2CC2C2CC1C2 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
88,765 | 3.49148 | 1.13582 | 1.11846 | 2.4047 | 78.22 | -0.225 | 0.0676 | 0.2926 | 1,195.1399 | 0.170557 | -403.059809 | -403.051496 | -403.050552 | -403.092967 | 32.082 | CN1CC1C1OC2CC12 | CN1CC1C1OC2CC21 | false | CC1CC1C1CC2CC21 | C1NC1C1OC2CC21 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
25,592 | 4.06148 | 0.92522 | 0.82447 | 3.7372 | 76.53 | -0.2125 | 0.0279 | 0.2404 | 1,382.5318 | 0.13751 | -418.034717 | -418.026283 | -418.025339 | -418.069436 | 30.444 | N=COCC1=CNC=C1 | N=COCc1cc[nH]c1 | false | CCCCC1CCCC1 | c1cc[nH]c1 | 124.143 | 34.3654 | 1.13837 | 2 | 2 |
90,817 | 3.2162 | 1.71285 | 1.50973 | 0.092 | 83.59 | -0.234 | 0.0921 | 0.3261 | 975.0029 | 0.185702 | -349.921238 | -349.914317 | -349.913373 | -349.952266 | 29.496 | CC1CC2C3C4C3C1C24 | CC1CC2C3C1C1C2C31 | false | CC1CC2C3C1C1C2C31 | C1CC2C3C1C1C2C31 | 120.195 | 34.721 | 1.7642 | 0 | 0 |
17,985 | 3.94502 | 1.69283 | 1.44947 | 4.1561 | 71.5 | -0.2889 | 0.0278 | 0.3167 | 899.2023 | 0.14414 | -326.717738 | -326.710739 | -326.709795 | -326.749411 | 26.629 | N#CC1CC2CCC12 | N#CC1CC2CCC12 | true | CCC1CC2CCC12 | C1CC2CCC12 | 107.156 | 29.934 | 1.55608 | 1 | 0 |
127,648 | 3.24131 | 1.01058 | 0.82435 | 2.0153 | 78.54 | -0.2309 | 0.0229 | 0.2538 | 1,392.4578 | 0.160118 | -419.225147 | -419.215755 | -419.214811 | -419.260771 | 33.052 | CN1N=CC=C1CCO | Cn1nccc1CCO | false | CCCC1CCCC1C | c1cn[nH]c1 | 126.159 | 33.9978 | -0.0451 | 3 | 1 |
59,434 | 2.56487 | 1.07062 | 0.94237 | 2.4691 | 87.38 | -0.2398 | -0.0105 | 0.2293 | 1,417.1115 | 0.203136 | -388.315371 | -388.304703 | -388.303758 | -388.35135 | 38.996 | CC(C)C1CC1C(C)=O | CC(=O)C1CC1C(C)C | false | CC(C)C1CC1C(C)C | C1CC1 | 126.199 | 37.116 | 1.8675 | 1 | 0 |
72,874 | 2.86186 | 1.32192 | 1.08252 | 1.5369 | 76.23 | -0.2445 | -0.0268 | 0.2177 | 1,159.3241 | 0.157941 | -423.005075 | -422.996472 | -422.995528 | -423.038937 | 31.88 | CC12COC1C(C2)C=O | CC12COC1C(C=O)C2 | false | CCC1CC2(C)CCC12 | C1CC2OCC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
37,322 | 2.40036 | 2.35365 | 1.52792 | 3.139 | 69.86 | -0.2667 | 0.0617 | 0.3284 | 884.533 | 0.138265 | -421.778975 | -421.772578 | -421.771634 | -421.809484 | 26.723 | C1C2C1C1OC1C1OC21 | C1C2C1C1OC1C1OC21 | true | C1C2C3CC3C3CC3C12 | C1C2C1C1OC1C1OC21 | 124.139 | 28.919 | 0.1709 | 2 | 0 |
133,756 | 1.91502 | 1.49289 | 1.01967 | 1.969 | 55.29 | -0.2436 | -0.048 | 0.1957 | 1,149.9858 | 0.10711 | -585.447858 | -585.43864 | -585.437696 | -585.482613 | 32.007 | CNC(C=O)C(F)(F)F | CNC(C=O)C(F)(F)F | true | CCC(CC)C(C)(C)C | 141.092 | 24.9667 | 0.3356 | 2 | 1 | |
31,124 | 2.13794 | 1.61676 | 0.96125 | 1.5724 | 75.9 | -0.1801 | 0.0377 | 0.2178 | 1,210.9794 | 0.147815 | -439.113357 | -439.104199 | -439.103255 | -439.147011 | 34.201 | CC1=COC(N)=C1CO | Cc1coc(N)c1CO | false | CCC1C(C)CCC1C | c1ccoc1 | 127.143 | 33.7802 | 0.66252 | 3 | 2 |
80,481 | 2.37309 | 1.5612 | 1.36559 | 1.8653 | 78.11 | -0.2337 | 0.0611 | 0.2948 | 1,084.9806 | 0.182244 | -424.213538 | -424.204566 | -424.203622 | -424.246736 | 34.808 | CC1C2OC(C)C(O)C12 | CC1OC2C(C)C2C1O | false | CC1CC2C(C)C2C1C | C1CC2CC2O1 | 128.171 | 32.9958 | 0.4005 | 2 | 1 |
75,413 | 2.36498 | 1.74692 | 1.01725 | 6.3791 | 74.64 | -0.2392 | -0.0721 | 0.167 | 1,120.3377 | 0.124806 | -437.94958 | -437.941253 | -437.940309 | -437.982888 | 30.373 | CC1=CCNC(=O)C1=O | CC1=CCNC(=O)C1=O | true | CC1CCCC(C)C1C | O=C1C=CCNC1=O | 125.127 | 31.7737 | -0.3684 | 2 | 1 |
110,601 | 3.64275 | 1.02732 | 1.01377 | 1.8335 | 79.28 | -0.2164 | 0.0685 | 0.2849 | 1,283.9834 | 0.169993 | -403.045801 | -403.037022 | -403.036078 | -403.079198 | 33.944 | CC12CN1C1C(CO)C21 | CC12CN1C1C(CO)C12 | false | CCC1C2C3CC3(C)C12 | C1C2C1N1CC21 | 125.171 | 32.9648 | -0.3188 | 2 | 1 |
117,328 | 3.21859 | 0.83647 | 0.69475 | 2.9131 | 67.79 | -0.2697 | -0.0081 | 0.2616 | 1,564.7673 | 0.134554 | -492.325685 | -492.315813 | -492.314868 | -492.362325 | 34.388 | NC(=O)OC(=N)CCO | N=C(CCO)OC(N)=O | false | CCCC(C)CC(C)C | 132.119 | 30.0979 | -0.55863 | 4 | 3 | |
103,009 | 2.08802 | 1.4152 | 1.17666 | 2.9834 | 73.97 | -0.2526 | 0.0064 | 0.259 | 1,157.9354 | 0.144789 | -439.065301 | -439.055212 | -439.054268 | -439.10031 | 35.629 | COC1(C#N)C(C)C1O | COC1(C#N)C(C)C1O | true | CCC1(CC)C(C)C1C | C1CC1 | 127.143 | 30.5238 | -0.09422 | 3 | 1 |
29,961 | 3.63214 | 1.28363 | 0.95415 | 3.0303 | 76 | -0.1968 | -0.027 | 0.1697 | 1,174.9723 | 0.12469 | -434.113745 | -434.105116 | -434.104171 | -434.148214 | 30.605 | CN1C=CN(C=O)C1=N | Cn1ccn(C=O)c1=N | false | CCC1CCC(C)C1C | N=c1[nH]cc[nH]1 | 125.131 | 31.4062 | -0.65563 | 4 | 1 |
27,133 | 2.7323 | 1.3586 | 1.06523 | 2.1085 | 70.28 | -0.2048 | 0.0193 | 0.2242 | 1,128.329 | 0.112757 | -453.957241 | -453.948663 | -453.947719 | -453.991445 | 30.701 | OC1=C(NC=N)OC=C1 | N=CNc1occc1O | false | CCCC1CCCC1C | c1ccoc1 | 126.115 | 32.7792 | 1.00417 | 3 | 3 |
57,085 | 3.48569 | 1.12905 | 1.04544 | 6.1509 | 74.07 | -0.2503 | -0.0105 | 0.2398 | 1,178.5397 | 0.136627 | -418.008901 | -418.000319 | -417.999374 | -418.042633 | 31.244 | NC(C#N)C1OCC=C1 | N#CC(N)C1C=CCO1 | false | CCC(C)C1CCCC1 | C1=CCOC1 | 124.143 | 32.4684 | -0.20772 | 3 | 1 |
55,395 | 3.52521 | 1.21428 | 0.95355 | 2.1164 | 69.25 | -0.2487 | 0.0133 | 0.262 | 1,189.9651 | 0.137666 | -455.194428 | -455.186111 | -455.185167 | -455.228019 | 30.796 | NC(=O)C1CCN=CO1 | NC(=O)C1CCN=CO1 | true | CC(C)C1CCCCC1 | C1=NCCCO1 | 128.131 | 32.0434 | -0.7111 | 3 | 1 |
10,464 | 2.91711 | 1.78072 | 1.39618 | 4.9096 | 63.18 | -0.2693 | -0.0003 | 0.2689 | 904.9501 | 0.106993 | -378.740657 | -378.732893 | -378.731949 | -378.773352 | 27.617 | O=CNC1(CC1)C#N | N#CC1(NC=O)CC1 | false | CCCC1(CC)CC1 | C1CC1 | 110.116 | 26.7777 | -0.21142 | 2 | 1 |
5,743 | 4.10328 | 2.15442 | 1.4385 | 2.6559 | 64.35 | -0.1957 | 0.0585 | 0.2542 | 816.2603 | 0.109978 | -378.723978 | -378.71755 | -378.716606 | -378.754766 | 24.15 | OC1=NC=C2CCN12 | Oc1ncc2n1CC2 | false | CC1CCC2CCC12 | c1ncn2c1CC2 | 110.116 | 27.5958 | 0.1448 | 3 | 1 |
104,848 | 1.84781 | 1.32273 | 1.13879 | 1.8273 | 88.01 | -0.2387 | 0.0709 | 0.3096 | 1,326.526 | 0.227328 | -389.486028 | -389.475296 | -389.474352 | -389.521753 | 39.83 | CCC1(CC)COC1C | CCC1(CC)COC1C | true | CCC1(CC)CCC1C | C1COC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
98,159 | 2.24812 | 1.16601 | 1.07604 | 2.5559 | 78.13 | -0.2436 | -0.024 | 0.2196 | 1,285.9022 | 0.153661 | -423.012051 | -423.001076 | -423.000131 | -423.048298 | 39.22 | CCC(=O)C(C)(O)C#C | C#CC(C)(O)C(=O)CC | false | CCC(C)C(C)(C)CC | 126.155 | 34.7548 | 0.3497 | 2 | 1 | |
38,776 | 2.95572 | 2.00483 | 1.6856 | 1.7652 | 73.37 | -0.2195 | 0.0779 | 0.2974 | 866.3466 | 0.150948 | -401.878812 | -401.872582 | -401.871638 | -401.908995 | 26.714 | C1C2C3C4OC(CN12)C34 | C1C2OC3C2C3C2CN12 | false | C1C2CC2C2C3CC1C32 | C1C2OC3C2C3C2CN12 | 123.155 | 31.002 | -0.3024 | 2 | 0 |
39,535 | 3.93139 | 1.48948 | 1.25409 | 0.1096 | 85.68 | -0.2114 | 0.0163 | 0.2277 | 1,032.2042 | 0.16213 | -348.765257 | -348.758509 | -348.757565 | -348.795924 | 28.641 | C1C=CC23CC=CC2C13 | C1=CC23CC=CC2C3C1 | false | C1CC2C3CCCC23C1 | C1=CC23CC=CC2C3C1 | 118.179 | 36.927 | 2.1386 | 0 | 0 |
41,688 | 4.07459 | 1.4941 | 1.27169 | 1.6933 | 72.12 | -0.241 | -0.0031 | 0.2379 | 982.8215 | 0.138965 | -417.989124 | -417.982452 | -417.981507 | -418.020025 | 26.556 | C1OCC23CN=CN2C13 | C1=NCC23COCC2N13 | false | C1CC2C3CCCC23C1 | C1=NCC23COCC2N13 | 124.143 | 32.536 | -0.5185 | 3 | 0 |
27,545 | 5.69321 | 0.92197 | 0.83654 | 2.5952 | 73.02 | -0.1878 | 0.03 | 0.2179 | 1,337.8891 | 0.124717 | -437.883237 | -437.875119 | -437.874175 | -437.916369 | 30.14 | NC1=CC(=CO1)C1CO1 | Nc1cc(C2CO2)co1 | false | CC1CCC(C2CC2)C1 | c1cc(C2CO2)co1 | 125.127 | 31.8134 | 0.9331 | 3 | 1 |
51,014 | 2.23957 | 1.20466 | 0.93545 | 3.485 | 73.36 | -0.2454 | -0.0245 | 0.2209 | 1,282.8753 | 0.145398 | -439.102359 | -439.092862 | -439.091917 | -439.13796 | 33.553 | O=CCC1(CC1)NC=O | O=CCC1(NC=O)CC1 | false | CCCC1(CCC)CC1 | C1CC1 | 127.143 | 31.8457 | -0.146 | 2 | 1 |
24,152 | 5.17581 | 0.94108 | 0.82386 | 1.855 | 74.26 | -0.2171 | 0.0329 | 0.25 | 1,352.2897 | 0.13789 | -418.021749 | -418.013891 | -418.012947 | -418.055453 | 28.961 | C(C1CO1)C1=CNC=N1 | c1nc(CC2CO2)c[nH]1 | false | C1CCC(CC2CC2)C1 | c1nc(CC2CO2)c[nH]1 | 124.143 | 32.0317 | 0.351 | 2 | 1 |
35,160 | 2.61777 | 1.31951 | 1.00457 | 1.7309 | 79.1 | -0.2585 | -0.0195 | 0.239 | 1,155.3359 | 0.083835 | -382.148461 | -382.139495 | -382.138551 | -382.181994 | 33.081 | C#CC1OC1(C#C)C#C | C#CC1OC1(C#C)C#C | true | CCC1CC1(CC)CC | C1CO1 | 116.119 | 34.103 | 0.0236 | 1 | 0 |
116,056 | 2.9871 | 1.21945 | 0.92066 | 1.6242 | 81.26 | -0.2449 | 0.019 | 0.2639 | 1,308.9105 | 0.182853 | -424.222793 | -424.213742 | -424.212797 | -424.256982 | 33.674 | COC1CCC=CCO1 | COC1CCC=CCO1 | true | CCC1CCCCCC1 | C1=CCOCCC1 | 128.171 | 35.123 | 1.3255 | 2 | 0 |
34,426 | 3.02127 | 1.71766 | 1.25833 | 2.2296 | 78.26 | -0.2338 | 0.0381 | 0.2719 | 995.1191 | 0.136187 | -384.598683 | -384.591518 | -384.590574 | -384.630019 | 29.157 | C#CC12CCC3C1OC23 | C#CC12CCC3C1OC32 | false | CCC12CCC3C1CC32 | C1CC2C3OC2C13 | 120.151 | 32.651 | 0.797 | 1 | 0 |
83,850 | 2.19197 | 1.87999 | 1.34514 | 3.4538 | 77.25 | -0.233 | 0.0078 | 0.2409 | 1,025.3382 | 0.161298 | -419.189432 | -419.181396 | -419.180452 | -419.221982 | 31.018 | CN1C2CCOC(=N)C12 | CN1C2CCOC(=N)C21 | false | CC1CCCC2C(C)C12 | N=C1OCCC2NC12 | 126.159 | 33.6347 | 0.06657 | 3 | 1 |
60,428 | 4.27833 | 0.63578 | 0.58854 | 3.6721 | 80.29 | -0.2426 | 0.0383 | 0.2809 | 1,933.7249 | 0.191421 | -441.522444 | -441.511135 | -441.510191 | -441.560366 | 39.57 | CC(C)COCC(N)=O | CC(C)COCC(N)=O | true | CC(C)CCCC(C)C | 131.175 | 34.8514 | 0.1443 | 2 | 1 | |
4,208 | 5.69508 | 2.57472 | 1.77311 | 1.2641 | 58.19 | -0.243 | -0.0087 | 0.2343 | 646.1342 | 0.092123 | -331.411639 | -331.406505 | -331.405561 | -331.440449 | 20.115 | FC1=CC=CC=C1 | Fc1ccccc1 | false | CC1CCCCC1 | c1ccccc1 | 96.104 | 26.4 | 1.8257 | 0 | 0 |
5,961 | 3.39149 | 1.16037 | 1.0544 | 0.4286 | 69.99 | -0.2625 | 0.0363 | 0.2988 | 1,178.3666 | 0.149754 | -384.897124 | -384.887192 | -384.886248 | -384.931537 | 35.902 | CC(O)(CCO)C#C | C#CC(C)(O)CCO | false | CCCC(C)(C)CC | 114.144 | 31.1596 | -0.247 | 2 | 2 | |
81,347 | 2.80046 | 1.56357 | 1.25295 | 2.789 | 69.65 | -0.2225 | 0.0182 | 0.2408 | 1,023.4493 | 0.1378 | -455.123722 | -455.116125 | -455.115181 | -455.155335 | 30.328 | NC1=NCC2OC1C2O | NC1=NCC2OC1C2O | true | CC1CCC2CC1C2C | C1=NCC2CC1O2 | 128.131 | 31.1572 | -1.5145 | 4 | 2 |
12,682 | 3.34529 | 1.8789 | 1.36456 | 0.6887 | 60.07 | -0.2451 | -0.0365 | 0.2086 | 890.2612 | 0.130313 | -420.899661 | -420.891892 | -420.890948 | -420.932127 | 29.04 | OC1CCC(=O)C1O | O=C1CCC(O)C1O | false | CC1CCC(C)C1C | O=C1CCCC1 | 116.116 | 26.2546 | -0.9289 | 3 | 2 |
31,369 | 4.1484 | 1.18437 | 0.92675 | 5.3271 | 74.42 | -0.2187 | -0.0285 | 0.1902 | 1,201.0861 | 0.113387 | -453.965492 | -453.957438 | -453.956493 | -453.999475 | 28.711 | COC1=CC(=N)N=CO1 | COc1cc(=N)nco1 | false | CCC1CCCC(C)C1 | N=c1ccocn1 | 126.115 | 28.9097 | 0.16267 | 4 | 1 |
121,895 | 3.39448 | 0.66279 | 0.61888 | 3.7583 | 80.34 | -0.242 | 0.0352 | 0.2772 | 1,883.6721 | 0.191577 | -441.513659 | -441.502069 | -441.501125 | -441.552225 | 39.591 | COCCC(C)C(N)=O | COCCC(C)C(N)=O | true | CCCCC(C)C(C)C | 131.175 | 34.8514 | 0.1443 | 2 | 1 | |
10,810 | 4.84098 | 1.60915 | 1.28413 | 4.3067 | 65.16 | -0.2426 | 0.0108 | 0.2533 | 917.4212 | 0.121062 | -395.99999 | -395.992828 | -395.991884 | -396.031432 | 27.068 | NC1=NCC(=N)OC1 | N=C1CN=C(N)CO1 | false | CC1CCC(C)CC1 | N=C1CN=CCO1 | 113.12 | 30.1681 | -0.64893 | 4 | 2 |
40,177 | 3.03787 | 1.55177 | 1.3319 | 0.9713 | 74.26 | -0.2472 | 0.086 | 0.3331 | 1,020.757 | 0.160316 | -422.996739 | -422.989287 | -422.988343 | -423.028426 | 30.116 | C1CC11CC2OC2CO1 | C1OC2(CC2)CC2OC12 | false | C1CC2(CC2)CC2CC12 | C1OC2(CC2)CC2OC12 | 126.155 | 31.195 | 0.7067 | 2 | 0 |
15,854 | 2.72146 | 2.03827 | 1.34285 | 3.6254 | 64.92 | -0.2408 | -0.026 | 0.2148 | 900.3569 | 0.104243 | -382.501292 | -382.493325 | -382.492381 | -382.533826 | 29.118 | OC1CC(=O)C1C#C | C#CC1C(=O)CC1O | false | CCC1C(C)CC1C | O=C1CCC1 | 110.112 | 27.9538 | -0.4305 | 2 | 1 |
126,966 | 5.07826 | 0.80081 | 0.70529 | 3.2437 | 80.93 | -0.2123 | 0.0099 | 0.2223 | 1,629.8776 | 0.158913 | -419.213736 | -419.204275 | -419.203331 | -419.248991 | 33.683 | CCNC1=NOC(C)=C1 | CCNc1cc(C)on1 | false | CCCC1CCC(C)C1 | c1cnoc1 | 126.159 | 35.4037 | 1.41482 | 3 | 1 |
22,976 | 2.22853 | 1.28888 | 0.89387 | 1.3904 | 77.85 | -0.2402 | 0.012 | 0.2522 | 1,346.1906 | 0.169098 | -440.227432 | -440.217606 | -440.216662 | -440.26311 | 35.14 | CCC(=NO)C1CCO1 | CCC(=NO)C1CCO1 | true | CCC(CC)C1CCC1 | C1COC1 | 129.159 | 33.8695 | 1.0155 | 3 | 1 |
85,640 | 2.3626 | 1.4322 | 1.02864 | 2.2456 | 74.7 | -0.2447 | -0.032 | 0.2127 | 1,183.5084 | 0.133695 | -421.814966 | -421.806156 | -421.805211 | -421.848791 | 32.657 | CC1CC(=O)C(O1)C#C | C#CC1OC(C)CC1=O | false | CCC1CC(C)CC1C | O=C1CCOC1 | 124.139 | 32.792 | 0.3661 | 2 | 0 |
18,849 | 3.71713 | 2.34127 | 1.9532 | 2.5953 | 64.05 | -0.2305 | -0.0107 | 0.2198 | 723.7746 | 0.12113 | -362.644207 | -362.638328 | -362.637384 | -362.674124 | 23.388 | O=C1C2C3C1CCN23 | O=C1C2CCN3C1C23 | false | CC1C2CCC3C1C23 | O=C1C2CCN3C1C23 | 109.128 | 27.396 | -0.3582 | 2 | 0 |
61,106 | 2.45005 | 1.25564 | 1.03698 | 3.7198 | 67.24 | -0.3138 | -0.0402 | 0.2736 | 1,139.5871 | 0.088189 | -411.798864 | -411.789692 | -411.788747 | -411.8331 | 31.675 | NC(CC#N)(C#N)C#N | N#CCC(N)(C#N)C#N | false | CCCC(C)(CC)CC | 120.115 | 28.3744 | -0.35526 | 4 | 1 | |
123,198 | 10.45378 | 0.40258 | 0.39332 | 1.019 | 90.62 | -0.2518 | 0.0562 | 0.308 | 2,752.2798 | 0.202431 | -388.258114 | -388.246636 | -388.245691 | -388.296187 | 39.809 | CCOCCCCC#C | C#CCCCCOCC | false | CCCCCCCCC | 126.199 | 39.177 | 1.8264 | 1 | 0 | |
56,629 | 2.04871 | 1.38332 | 1.13394 | 1.1792 | 88.27 | -0.2228 | 0.0498 | 0.2726 | 1,246.9515 | 0.190688 | -367.153047 | -367.142424 | -367.14148 | -367.188099 | 39.706 | CC(C#C)C1(C)CN1C | C#CC(C)C1(C)CN1C | false | CCC(C)C1(C)CC1C | C1CN1 | 123.199 | 39.032 | 0.9598 | 1 | 0 |
54,112 | 2.50303 | 1.55792 | 1.17899 | 2.6001 | 83.13 | -0.2288 | -0.0089 | 0.2198 | 1,143.5541 | 0.181344 | -387.083301 | -387.074171 | -387.073227 | -387.11786 | 34.982 | CC(=O)C1(C)C2CCC12 | CC(=O)C1(C)C2CCC21 | false | CC(C)C1(C)C2CCC21 | C1CC2CC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
13,044 | 4.25977 | 1.27993 | 1.03063 | 3.3277 | 62.87 | -0.2516 | -0.0265 | 0.2251 | 1,076.5192 | 0.118076 | -399.802289 | -399.794484 | -399.79354 | -399.835572 | 27.045 | N=C1OCC1CC=O | N=C1OCC1CC=O | true | CCCC1CCC1C | N=C1CCO1 | 113.116 | 27.8497 | 0.19907 | 3 | 1 |
12,120 | 3.01228 | 1.90523 | 1.60242 | 1.5307 | 67.02 | -0.2549 | 0.0687 | 0.3236 | 891.1308 | 0.151374 | -384.904672 | -384.896246 | -384.895302 | -384.937141 | 32.05 | CC1(CO1)C1(O)CC1 | CC1(C2(O)CC2)CO1 | false | CC1(C2(C)CC2)CC1 | C1CC1C1CO1 | 114.144 | 28.5408 | 0.3002 | 2 | 1 |
121,034 | 5.1998 | 0.70828 | 0.64679 | 3.9867 | 83.13 | -0.235 | 0.0386 | 0.2736 | 1,760.3487 | 0.195411 | -404.409602 | -404.400065 | -404.399121 | -404.444575 | 35.197 | CCCC1CNC(=O)C1 | CCCC1CNC(=O)C1 | true | CCCC1CCC(C)C1 | O=C1CCCN1 | 127.187 | 36.0247 | 0.9226 | 1 | 1 |
119,133 | 2.39363 | 1.15063 | 0.91987 | 2.6976 | 68.21 | -0.2487 | 0.0137 | 0.2624 | 1,303.8766 | 0.14592 | -476.229507 | -476.219695 | -476.218751 | -476.264836 | 35.17 | NC(=O)C1(CCO)CO1 | NC(=O)C1(CCO)CO1 | true | CCCC1(C(C)C)CC1 | C1CO1 | 131.131 | 29.5802 | -1.3769 | 3 | 2 |
121,996 | 5.4765 | 0.50045 | 0.47853 | 4.0676 | 76.96 | -0.2439 | -0.0209 | 0.223 | 2,229.2223 | 0.178789 | -461.363128 | -461.351904 | -461.35096 | -461.401118 | 38.452 | OCCCC(O)CC=O | O=CCC(O)CCCO | false | CCCCC(C)CCC | 132.159 | 33.0076 | -0.2912 | 3 | 2 | |
39,358 | 2.83049 | 1.78344 | 1.28256 | 1.2616 | 81.81 | -0.2123 | 0.014 | 0.2264 | 1,017.1845 | 0.160826 | -385.856106 | -385.848794 | -385.847849 | -385.887497 | 29.898 | C1C2OCC=C3CCC123 | C1=C2CCC23CC3OC1 | false | C1CC2CCC23CC3C1 | C1=C2CCC23CC3OC1 | 122.167 | 34.107 | 1.4955 | 1 | 0 |
45,896 | 2.26017 | 1.70281 | 1.11972 | 2.6647 | 81.94 | -0.2215 | -0.0215 | 0.2001 | 1,113.0211 | 0.160524 | -385.909877 | -385.901774 | -385.900829 | -385.942557 | 31.495 | O=C1CC=CCC=CC1 | O=C1CC=CCC=CC1 | true | CC1CCCCCCC1 | O=C1CC=CCC=CC1 | 122.167 | 37.138 | 1.8518 | 1 | 0 |
66,646 | 4.03234 | 1.53079 | 1.41553 | 1.8199 | 77.67 | -0.2295 | 0.0991 | 0.3286 | 979.4213 | 0.161585 | -385.849439 | -385.842583 | -385.841639 | -385.880323 | 28.353 | CC12C3C1C1OCC3C21 | CC12C3C4COC3C1C42 | false | CC12C3C4CCC3C1C42 | C1OC2C3C1C1C2C31 | 122.167 | 31.807 | 0.8971 | 1 | 0 |
25,531 | 4.88165 | 0.91457 | 0.77027 | 13.7969 | 86.09 | -0.1544 | -0.056 | 0.0984 | 1,368.7846 | 0.100762 | -470.015496 | -470.006928 | -470.005984 | -470.049696 | 30.563 | [NH2+]=CNC1=COC(=O)[N-]1 | [NH2+]=CNc1coc(=O)[n-]1 | false | CCCC1CCC(C)C1 | O=c1[n-]cco1 | 127.103 | 29.9101 | -2.2037 | 2 | 2 |
46,851 | 2.74738 | 1.84377 | 1.21493 | 4.7292 | 67.12 | -0.2605 | -0.0533 | 0.2072 | 972.6732 | 0.114678 | -453.947847 | -453.940753 | -453.939809 | -453.979527 | 27.095 | N=C1N2CC2COC1=O | N=C1C(=O)OCC2CN12 | false | CC1CCC2CC2C1C | N=C1C(=O)OCC2CN12 | 126.115 | 29.1797 | -0.79533 | 3 | 1 |
6,374 | 3.75899 | 1.09387 | 1.02829 | 3.5179 | 69.06 | -0.2315 | -0.0273 | 0.2043 | 1,229.2854 | 0.162793 | -402.19432 | -402.184784 | -402.18384 | -402.22897 | 33.707 | CN(C)CC(=O)CO | CN(C)CC(=O)CO | true | CCC(C)CC(C)C | 117.148 | 30.6468 | -0.8906 | 3 | 1 | |
61,157 | 3.21764 | 0.98566 | 0.86513 | 3.3459 | 77.59 | -0.2395 | -0.0719 | 0.1677 | 1,347.8046 | 0.133291 | -417.966665 | -417.956772 | -417.955828 | -418.002215 | 34.605 | CN(CC#C)C(=N)C=O | C#CCN(C)C(=N)C=O | false | CCCC(C)C(C)CC | 124.143 | 35.2537 | -0.27243 | 2 | 1 | |
125,610 | 3.35648 | 1.23426 | 0.9083 | 3.7193 | 78.47 | -0.2148 | -0.0508 | 0.164 | 1,227.613 | 0.124967 | -434.107043 | -434.098233 | -434.097289 | -434.14045 | 31.928 | CC1=NNC(C=O)=C1N | Cc1n[nH]c(C=O)c1N | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 125.131 | 33.1246 | 0.11282 | 3 | 2 |
8,245 | 6.00339 | 1.1337 | 1.01136 | 2.4602 | 68.76 | -0.2625 | 0.0237 | 0.2862 | 1,121.2901 | 0.117745 | -362.629031 | -362.621286 | -362.620342 | -362.661617 | 28.357 | N=C1CC(CC#C)O1 | C#CCC1CC(=N)O1 | false | CCCC1CC(C)C1 | N=C1CCO1 | 109.128 | 30.6667 | 0.77587 | 2 | 1 |
47,755 | 2.00589 | 1.7805 | 1.31253 | 2.7457 | 75.1 | -0.2348 | 0.0124 | 0.2472 | 1,042.2497 | 0.137354 | -417.965389 | -417.957055 | -417.956111 | -417.998645 | 31.278 | N=C1OCCNC1C#C | C#CC1NCCOC1=N | false | CCC1CCCCC1C | N=C1CNCCO1 | 124.143 | 34.3024 | -0.41473 | 3 | 2 |
97,159 | 3.26973 | 1.28189 | 1.00732 | 2.8448 | 81.91 | -0.2366 | 0.0324 | 0.269 | 1,226.5034 | 0.171873 | -403.150216 | -403.141675 | -403.140731 | -403.184121 | 32.183 | CN=C1CCC2CC2O1 | CN=C1CCC2CC2O1 | true | CCC1CCC2CC2C1 | N=C1CCC2CC2O1 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
118,034 | 2.04609 | 0.98243 | 0.7938 | 2.6621 | 80.11 | -0.2409 | 0.031 | 0.2718 | 1,539.7878 | 0.192002 | -441.506495 | -441.495346 | -441.494402 | -441.543642 | 38.936 | CC(CCO)N(C)C=O | CC(CCO)N(C)C=O | true | CCCC(C)C(C)CC | 131.175 | 34.9918 | -0.1545 | 2 | 1 | |
8,067 | 3.55573 | 1.58617 | 1.34942 | 1.5352 | 72.09 | -0.2402 | 0.0702 | 0.3104 | 996.2395 | 0.16561 | -364.987751 | -364.979786 | -364.978842 | -365.020064 | 30.548 | CCC1N2CC1(O)C2 | CCC1N2CC1(O)C2 | true | CCC1C2CC1(C)C2 | C1C2CN1C2 | 113.16 | 30.6018 | -0.1747 | 2 | 1 |
15,101 | 8.94546 | 0.75592 | 0.71687 | 6.0138 | 72.52 | -0.2828 | -0.0425 | 0.2403 | 1,463.5323 | 0.094798 | -361.423508 | -361.415769 | -361.414824 | -361.45664 | 26.563 | N#CC#CCC1CO1 | N#CC#CCC1CO1 | true | CCCCCC1CC1 | C1CO1 | 107.112 | 27.746 | 0.30228 | 2 | 0 |
11,930 | 3.29466 | 1.89709 | 1.47165 | 4.3243 | 67.12 | -0.2704 | -0.001 | 0.2694 | 876.9353 | 0.117961 | -362.647375 | -362.639922 | -362.638977 | -362.67893 | 27.707 | CC12CCC1(O2)C#N | CC12CCC1(C#N)O2 | false | CCC12CCC1(C)C2 | C1CC2OC12 | 109.128 | 27.068 | 0.83148 | 2 | 0 |
30,571 | 6.56331 | 0.66928 | 0.61195 | 0.7373 | 92.45 | -0.2049 | -0.0107 | 0.1942 | 1,808.626 | 0.1361 | -384.702487 | -384.693779 | -384.692835 | -384.737599 | 31.146 | CCC#CC1=CC=CO1 | CCC#Cc1ccco1 | false | CCCCC1CCCC1 | c1ccoc1 | 120.151 | 35.877 | 2.0411 | 1 | 0 |
127,322 | 3.40858 | 1.70033 | 1.14265 | 6.2671 | 73.75 | -0.2113 | 0.0019 | 0.2133 | 1,001.6282 | 0.115261 | -412.984852 | -412.977386 | -412.976442 | -413.01845 | 27.37 | CN1C=CC2=C1NN=N2 | Cn1ccc2nn[nH]c21 | false | CC1CCC2CCCC12 | c1cc2nn[nH]c2[nH]1 | 122.131 | 32.8597 | 0.2964 | 3 | 1 |
73,317 | 2.83954 | 2.01695 | 1.40621 | 1.9119 | 82.63 | -0.2202 | 0.0846 | 0.3047 | 971.1756 | 0.172584 | -365.912136 | -365.905049 | -365.904105 | -365.943041 | 29.811 | CC12CCC34CN(C13)C24 | CC12CCC34CN(C13)C24 | true | CC12CCC34CC(C13)C24 | C1CC23CN4C2C1C43 | 121.183 | 34.056 | 0.8529 | 1 | 0 |
108,407 | 2.54956 | 1.32733 | 1.12906 | 2.3157 | 80.84 | -0.24 | -0.0345 | 0.2054 | 1,190.3709 | 0.169864 | -403.116187 | -403.107097 | -403.106153 | -403.150263 | 33.569 | CCC12CCN1C2C=O | CCC12CCN1C2C=O | true | CCC1C2CCC12CC | C1CN2CC12 | 125.171 | 34.197 | 0.422 | 2 | 0 |
32,641 | 4.81024 | 0.84677 | 0.76809 | 1.5571 | 88.72 | -0.1643 | 0.0519 | 0.2162 | 1,569.6498 | 0.183152 | -383.296372 | -383.286602 | -383.285658 | -383.331954 | 35.738 | CCN1C=CC(NC)=C1 | CCn1ccc(NC)c1 | false | CCC1CCC(CC)C1 | c1cc[nH]c1 | 124.187 | 39.6527 | 1.5497 | 2 | 1 |
35,454 | 2.47343 | 1.41619 | 1.10683 | 4.8845 | 75.06 | -0.2943 | -0.0086 | 0.2856 | 1,098.1473 | 0.113792 | -379.671883 | -379.664146 | -379.663201 | -379.704445 | 28.716 | N#CC1CC2CC12C#N | N#CC1CC2CC12C#N | true | CCC1CC2CC12CC | C1CC2CC12 | 118.139 | 29.873 | 1.05976 | 2 | 0 |
59,495 | 3.66303 | 0.81372 | 0.7185 | 4.974 | 80.13 | -0.2752 | 0.0391 | 0.3143 | 1,580.5432 | 0.169525 | -403.152347 | -403.142358 | -403.141414 | -403.187908 | 36.213 | CC(O)C1CC1CC#N | CC(O)C1CC1CC#N | true | CCCC1CC1C(C)C | C1CC1 | 125.171 | 33.5078 | 0.91698 | 2 | 1 |
7,506 | 3.103 | 1.32082 | 1.06598 | 1.4471 | 82.21 | -0.2172 | 0.0464 | 0.2636 | 1,200.4781 | 0.162647 | -327.879647 | -327.869895 | -327.868951 | -327.914894 | 34.293 | CC#CC1(C)CN1C | CC#CC1(C)CN1C | true | CCCC1(C)CC1C | C1CN1 | 109.172 | 34.485 | 0.7138 | 1 | 0 |
76,839 | 2.49912 | 1.52635 | 1.24886 | 1.5384 | 74.55 | -0.2421 | -0.0244 | 0.2177 | 1,070.0996 | 0.158125 | -423.017021 | -423.008292 | -423.007348 | -423.050698 | 33.089 | CC1C(O)C2CC(=O)C12 | CC1C(O)C2CC(=O)C12 | true | CC1CC2C(C)C(C)C12 | O=C1CC2CCC12 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
77,855 | 2.19823 | 1.63914 | 1.56866 | 5.7939 | 67.49 | -0.2696 | -0.0267 | 0.2429 | 942.91 | 0.1006 | -432.815264 | -432.807349 | -432.806405 | -432.84786 | 28.984 | OC1C2C(C#N)N2C1=N | N#CC1C2C(O)C(=N)N12 | false | CCC1C2C(C)C(C)C12 | N=C1CC2CN12 | 123.115 | 28.7615 | -1.08545 | 3 | 2 |
48,362 | 2.79393 | 1.24273 | 1.06489 | 3.2102 | 75.5 | -0.2505 | -0.0275 | 0.2231 | 1,190.1475 | 0.158669 | -422.997373 | -422.988771 | -422.987826 | -423.0311 | 31.711 | O=CC1(CC1)C1COC1 | O=CC1(C2COC2)CC1 | false | CCC1(C2CCC2)CC1 | C1CC1C1COC1 | 126.155 | 32.04 | 0.6119 | 2 | 0 |
51,159 | 3.31087 | 1.20358 | 0.97069 | 4.1511 | 59.68 | -0.2911 | -0.029 | 0.2621 | 1,137.7466 | 0.087198 | -493.699088 | -493.691378 | -493.690434 | -493.732453 | 27.187 | O=COC12CC1OC2=O | O=COC12CC1OC2=O | true | CCCC12CC1CC2C | O=C1OC2CC12 | 128.083 | 24.377 | -0.7727 | 4 | 0 |
83,225 | 2.48151 | 1.63895 | 1.39835 | 2.1896 | 77.06 | -0.2357 | 0.0688 | 0.3045 | 1,048.2682 | 0.182517 | -424.223755 | -424.21516 | -424.214216 | -424.256115 | 34.649 | CC1(C)OCC2C(O)C12 | CC1(C)OCC2C(O)C21 | false | CC1C2CCC(C)(C)C12 | C1OCC2CC12 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
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