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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
116,740 | 4.16929 | 0.70177 | 0.60515 | 1.2297 | 79.01 | -0.256 | -0.0919 | 0.1642 | 1,783.549 | 0.13415 | -455.184964 | -455.175355 | -455.174411 | -455.220451 | 33.286 | CCN=CNC(=O)C=O | CCN=CNC(=O)C=O | true | CCCCCC(C)CC | 128.131 | 33.2397 | -0.6503 | 3 | 1 | |
106,643 | 2.67094 | 1.30022 | 1.04628 | 2.9375 | 81.77 | -0.2523 | 0.026 | 0.2783 | 1,242.3952 | 0.16948 | -403.139182 | -403.129803 | -403.128859 | -403.173344 | 34.927 | CCC12CC1(C)C(=N)O2 | CCC12CC1(C)C(=N)O2 | true | CCC12CC(C)C1(C)C2 | N=C1OC2CC12 | 125.171 | 34.5577 | 1.55267 | 2 | 1 |
51,627 | 4.78191 | 0.95698 | 0.93618 | 4.8119 | 74.62 | -0.2465 | 0.025 | 0.2715 | 1,294.852 | 0.1486 | -439.053664 | -439.045852 | -439.044908 | -439.087991 | 29.231 | N=COC1CC2CC1O2 | N=COC1CC2CC1O2 | true | CCCC1CC2CC1C2 | C1CC2CC1O2 | 127.143 | 31.5517 | 0.53987 | 3 | 1 |
43,584 | 3.49931 | 1.27538 | 1.0602 | 1.6008 | 69.1 | -0.2713 | -0.0299 | 0.2415 | 1,087.602 | 0.113763 | -416.824999 | -416.817503 | -416.816559 | -416.857721 | 27.809 | O=C1CC(C#N)C2CN12 | N#CC1CC(=O)N2CC12 | false | CCC1CC(C)C2CC12 | O=C1CCC2CN12 | 122.127 | 29.221 | -0.25932 | 2 | 0 |
73,637 | 2.32939 | 1.66799 | 1.43615 | 2.6589 | 79.12 | -0.2586 | 0.0331 | 0.2916 | 1,041.208 | 0.172676 | -403.179282 | -403.171199 | -403.170255 | -403.211567 | 31.86 | CC12CCCC1OC2=N | CC12CCCC1OC2=N | true | CC1CC2CCCC12C | N=C1OC2CCCC12 | 125.171 | 34.5577 | 1.55267 | 2 | 1 |
15,630 | 3.59725 | 1.71385 | 1.17785 | 3.717 | 60.43 | -0.269 | -0.0355 | 0.2335 | 950.9952 | 0.107277 | -419.71915 | -419.711768 | -419.710824 | -419.75125 | 26.229 | OCC1=CCOC1=O | O=C1OCC=C1CO | false | CCC1CCCC1C | O=C1C=CCO1 | 114.1 | 26.1278 | -0.5381 | 3 | 1 |
124,877 | 3.65761 | 1.20177 | 1.01315 | 1.667 | 77.6 | -0.2245 | 0.0263 | 0.2508 | 1,189.592 | 0.15007 | -398.125621 | -398.117582 | -398.116637 | -398.158688 | 30.683 | CC1(CN1)C1=CNN=C1 | CC1(c2cn[nH]c2)CN1 | false | CC1(C2CCCC2)CC1 | c1n[nH]cc1C1CN1 | 123.159 | 33.9424 | 0.2281 | 2 | 2 |
112,330 | 2.97271 | 1.35132 | 1.03254 | 2.7849 | 69.62 | -0.2622 | 0.0222 | 0.2844 | 1,140.8538 | 0.137249 | -455.125593 | -455.117707 | -455.116762 | -455.15839 | 29.85 | OCC1OC(=N)N2CC12 | N=C1OC(CO)C2CN12 | false | CCC1CC(C)C2CC12 | N=C1OCC2CN12 | 128.131 | 30.1795 | -1.00353 | 3 | 2 |
1,703 | 4.41885 | 2.19212 | 1.88453 | 2.9229 | 57.39 | -0.2711 | 0.0198 | 0.2909 | 710.0499 | 0.113327 | -324.569062 | -324.562117 | -324.561173 | -324.600037 | 24.612 | CC1(COC1)C#N | CC1(C#N)COC1 | false | CCC1(C)CCC1 | C1COC1 | 97.117 | 24.539 | 0.54648 | 2 | 0 |
116,813 | 4.42365 | 0.55688 | 0.5202 | 2.8032 | 81.57 | -0.2593 | 0.0095 | 0.2688 | 2,091.5904 | 0.157416 | -419.21642 | -419.206169 | -419.205225 | -419.253516 | 35.139 | CCN=COCCC#N | CCN=COCCC#N | true | CCCCCCCCC | 126.159 | 35.215 | 0.96488 | 3 | 0 | |
47,185 | 2.34451 | 1.73052 | 1.03116 | 3.2061 | 75.17 | -0.2356 | -0.0531 | 0.1825 | 1,102.4827 | 0.127657 | -434.111663 | -434.103936 | -434.102992 | -434.144317 | 29.276 | N=C1NCC=CC(=O)N1 | N=C1NCC=CC(=O)N1 | true | CC1CCCCC(C)C1 | N=C1NCC=CC(=O)N1 | 125.131 | 33.0121 | -0.80323 | 2 | 3 |
25,249 | 3.06149 | 1.66762 | 1.09406 | 3.1046 | 79.32 | -0.2248 | -0.0285 | 0.1963 | 1,047.4868 | 0.127936 | -400.824582 | -400.817611 | -400.816667 | -400.856127 | 27.235 | O=C1CCC2=C1NC=C2 | O=C1CCc2cc[nH]c21 | false | CC1CCC2CCCC12 | O=C1CCc2cc[nH]c21 | 121.139 | 33.4442 | 1.1436 | 1 | 1 |
46,796 | 2.6746 | 1.69723 | 1.31459 | 2.1159 | 74.55 | -0.2122 | -0.0222 | 0.19 | 1,007.6738 | 0.162062 | -419.177833 | -419.170306 | -419.169361 | -419.209918 | 29.945 | O=C1CNC2CN(C2)C1 | O=C1CNC2CN(C1)C2 | false | CC1CCC2CC(C1)C2 | O=C1CNC2CN(C1)C2 | 126.159 | 33.2377 | -1.1571 | 3 | 1 |
17,838 | 4.19301 | 1.76302 | 1.534 | 6.5074 | 60.71 | -0.2424 | 0.0231 | 0.2655 | 834.034 | 0.120897 | -399.785525 | -399.77906 | -399.778116 | -399.816312 | 24.894 | [O-]C(=O)C1C2C[NH2+]C12 | O=C([O-])C1C2C[NH2+]C21 | false | CC(C)C1C2CCC21 | C1[NH2+]C2CC12 | 113.116 | 22.5674 | -3.0721 | 2 | 1 |
23,684 | 3.67664 | 2.02946 | 1.30765 | 2.5127 | 62.33 | -0.2183 | -0.0475 | 0.1708 | 835.1142 | 0.08438 | -422.658546 | -422.652396 | -422.651451 | -422.688968 | 23.447 | FC1=CC=CC(=N)O1 | N=c1cccc(F)o1 | false | CC1CCCC(C)C1 | N=c1cccco1 | 113.091 | 24.5207 | 0.89817 | 2 | 1 |
6,848 | 3.31282 | 1.86764 | 1.64676 | 2.1422 | 70.87 | -0.2442 | 0.0271 | 0.2713 | 886.3537 | 0.166322 | -365.085086 | -365.077147 | -365.076203 | -365.116762 | 30.428 | CC1(C)COC=NC1 | CC1(C)CN=COC1 | false | CC1(C)CCCCC1 | C1=NCCCO1 | 113.16 | 33.092 | 1.0711 | 2 | 0 |
120,202 | 3.54803 | 0.90421 | 0.80533 | 1.2399 | 84.62 | -0.225 | 0.0812 | 0.3062 | 1,530.4157 | 0.19387 | -404.250505 | -404.241125 | -404.24018 | -404.285394 | 34.607 | COCC1C2CN1C2C | COCC1C2CN1C2C | true | CCCC1C2CC1C2C | C1C2CN1C2 | 127.187 | 35.322 | 0.3353 | 2 | 0 |
68,357 | 2.77214 | 1.72255 | 1.29719 | 2.5344 | 79.2 | -0.2393 | 0.0292 | 0.2685 | 1,030.5541 | 0.172818 | -403.148182 | -403.14024 | -403.139295 | -403.180537 | 31.314 | CC12CC(C1)N=COC2 | CC12COC=NC(C1)C2 | false | CC12CCCCC(C1)C2 | C1=NC2CC(CO1)C2 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
12,644 | 2.80584 | 2.09145 | 1.41539 | 2.0911 | 69.38 | -0.2436 | 0.0179 | 0.2614 | 921.5089 | 0.153964 | -384.955623 | -384.947634 | -384.94669 | -384.987583 | 30.752 | CC1=CCC(O)C1O | CC1=CCC(O)C1O | true | CC1CCC(C)C1C | C1=CCCC1 | 114.144 | 30.3876 | 0.0582 | 2 | 2 |
25,695 | 6.73245 | 0.71791 | 0.65188 | 1.5478 | 86.41 | -0.1859 | 0.0101 | 0.196 | 1,682.0129 | 0.12381 | -400.757628 | -400.748415 | -400.747471 | -400.793721 | 32.569 | CC#CC1=COC(N)=C1 | CC#Cc1coc(N)c1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 121.139 | 35.6724 | 1.2332 | 2 | 1 |
78,793 | 2.10324 | 1.79309 | 1.65164 | 2.9521 | 75.36 | -0.2427 | -0.0108 | 0.2319 | 978.2446 | 0.146759 | -401.921526 | -401.913243 | -401.912298 | -401.954092 | 31.422 | CC1C2C3N2C1(C)C3=O | CC1C2C3C(=O)C1(C)N32 | false | CC1C2C3C(C)C1(C)C23 | O=C1C2CC3C1N23 | 123.155 | 31.991 | 0.0303 | 2 | 0 |
95,291 | 2.0601 | 1.89163 | 1.40957 | 0.9165 | 77.06 | -0.2448 | 0.0715 | 0.3163 | 1,051.5398 | 0.182788 | -424.226488 | -424.217897 | -424.216953 | -424.259228 | 33.399 | CC1COC2COC12C | CC1COC2COC12C | true | CC1CCC2CCC12C | C1CC2OCC2O1 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
69,492 | 3.05089 | 1.47625 | 1.23505 | 1.8601 | 77.89 | -0.2376 | 0.077 | 0.3146 | 1,081.4319 | 0.17166 | -403.12585 | -403.117638 | -403.116694 | -403.157914 | 33.224 | CC12CC3CC3(O)C1N2 | CC12CC3CC3(O)C1N2 | true | CC12CC3CC3(C)C1C2 | C1C2CC2C2NC12 | 125.171 | 33.0025 | -0.1284 | 2 | 2 |
33,352 | 5.81938 | 0.71665 | 0.68727 | 1.6867 | 84.4 | -0.2497 | -0.0243 | 0.2254 | 1,572.8306 | 0.100735 | -399.499511 | -399.491333 | -399.490389 | -399.533444 | 29.15 | C#CC#CC1COC=N1 | C#CC#CC1COC=N1 | true | CCCCC1CCCC1 | C1=NCCO1 | 119.123 | 34.841 | 0.0501 | 2 | 0 |
55,208 | 2.77453 | 1.6001 | 1.02759 | 2.9619 | 72.56 | -0.2586 | -0.0533 | 0.2052 | 1,102.1748 | 0.124475 | -437.971029 | -437.962905 | -437.96196 | -438.004019 | 29.762 | CC(=O)N1CC=CC1=O | CC(=O)N1CC=CC1=O | true | CC(C)C1CCCC1C | O=C1C=CCN1 | 125.127 | 31.534 | -0.0687 | 2 | 0 |
9,091 | 6.50143 | 0.98175 | 0.89423 | 1.832 | 56.57 | -0.2937 | -0.0124 | 0.2813 | 1,181.7705 | 0.093528 | -435.754024 | -435.745686 | -435.744742 | -435.787643 | 28.033 | OC(COC=O)C#N | N#CC(O)COC=O | false | CCCCC(C)CC | 115.088 | 23.6358 | -0.95612 | 4 | 1 | |
5,175 | 5.5239 | 1.44104 | 1.34352 | 3.6551 | 57.03 | -0.253 | -0.0111 | 0.2419 | 884.7173 | 0.085155 | -414.703548 | -414.6968 | -414.695856 | -414.736104 | 23.204 | O=CNC1=CN=CO1 | O=CNc1cnco1 | false | CCCC1CCCC1 | c1cocn1 | 112.088 | 26.1897 | 0.2429 | 3 | 1 |
123,858 | 3.38948 | 1.52692 | 1.09921 | 4.6959 | 77.02 | -0.2361 | 0.0059 | 0.2419 | 1,079.4359 | 0.1525 | -398.158605 | -398.151648 | -398.150703 | -398.189932 | 27.782 | C1CCC2=C(C1)NN=N2 | C1CCc2[nH]nnc2C1 | false | C1CCC2CCCC2C1 | C1CCc2[nH]nnc2C1 | 123.159 | 33.0247 | 0.6835 | 2 | 1 |
86,350 | 2.39802 | 1.19302 | 0.88202 | 4.2987 | 84.3 | -0.2371 | 0.0252 | 0.2623 | 1,369.9253 | 0.181341 | -383.272485 | -383.262665 | -383.261721 | -383.307542 | 35.84 | CC1CC(C)N1CC#N | CC1CC(C)N1CC#N | true | CCCC1C(C)CC1C | C1CNC1 | 124.187 | 35.86 | 0.99268 | 2 | 0 |
40,320 | 3.04699 | 1.22989 | 1.02905 | 2.8126 | 78.62 | -0.2346 | 0.0697 | 0.3043 | 1,220.2272 | 0.173089 | -399.237739 | -399.229226 | -399.228282 | -399.271619 | 32.293 | C1NC1C1(CN1)C1CN1 | C1NC1C1(C2CN2)CN1 | false | C1CC1C1(C2CC2)CC1 | C1NC1C1(C2CN2)CN1 | 125.175 | 34.3151 | -1.728 | 3 | 3 |
104,215 | 2.58362 | 1.25601 | 1.19245 | 1.9237 | 81.75 | -0.2415 | 0.0677 | 0.3092 | 1,213.847 | 0.192814 | -404.311024 | -404.301349 | -404.300405 | -404.345351 | 36.501 | CCC1(C)OCC11CN1 | CCC1(C)OCC12CN2 | false | CCC1(C)CCC12CC2 | C1NC12COC2 | 127.187 | 35.3817 | 0.5273 | 2 | 1 |
101,323 | 2.52466 | 0.92916 | 0.80464 | 1.0161 | 90.18 | -0.235 | 0.0784 | 0.3135 | 1,604.6115 | 0.226701 | -389.472627 | -389.461546 | -389.460602 | -389.509141 | 40.463 | CCC(C)C1CC1OC | CCC(C)C1CC1OC | true | CCC(C)C1CC1CC | C1CC1 | 128.215 | 38.359 | 2.0674 | 1 | 0 |
133,249 | 2.60443 | 1.83163 | 1.08262 | 2.7773 | 63.93 | -0.2549 | -0.0767 | 0.1782 | 1,003.8466 | 0.089537 | -494.060659 | -494.053203 | -494.052259 | -494.093095 | 26.694 | CN1N=CN=C(F)C1=O | Cn1ncnc(F)c1=O | false | CC1CCCC(C)C1C | O=c1cncn[nH]1 | 129.094 | 27.231 | -0.6856 | 4 | 0 |
110,843 | 2.68298 | 1.34082 | 1.15333 | 1.1432 | 78.98 | -0.2328 | 0.0232 | 0.2561 | 1,185.3472 | 0.171002 | -403.161016 | -403.152197 | -403.151253 | -403.194943 | 32.938 | CCC1C2OC(C)=NC12 | CCC1C2N=C(C)OC12 | false | CCC1C2CC(C)CC12 | C1=NC2CC2O1 | 125.171 | 35.551 | 1.212 | 2 | 0 |
44,309 | 3.64714 | 1.87281 | 1.45449 | 1.2783 | 70.18 | -0.2407 | 0.0123 | 0.253 | 865.769 | 0.114802 | -416.6846 | -416.678726 | -416.677782 | -416.714652 | 24.596 | N=C1OC2C3N4CC13C24 | N=C1OC2C3N4CC13C24 | true | CC1CC2C3C4CC13C24 | N=C1OC2C3N4CC13C24 | 122.127 | 29.3147 | -0.57113 | 3 | 1 |
72,629 | 2.56283 | 1.50107 | 1.21527 | 2.1222 | 70.76 | -0.247 | 0.0101 | 0.2571 | 1,050.8805 | 0.122096 | -437.854955 | -437.846178 | -437.845234 | -437.888192 | 32.183 | CC12OCC1(O)C2C#N | CC12OCC1(O)C2C#N | true | CCC1C2(C)CCC12C | C1OC2CC12 | 125.127 | 28.4098 | -0.34022 | 3 | 1 |
58,463 | 2.82026 | 0.97178 | 0.96125 | 1.8768 | 81.07 | -0.2539 | 0.0653 | 0.3191 | 1,394.3952 | 0.20345 | -425.417048 | -425.406645 | -425.4057 | -425.4519 | 39.849 | CC(O)C1(C)CC(O)C1 | CC(O)C1(C)CC(O)C1 | true | CC1CC(C)(C(C)C)C1 | C1CCC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
70,955 | 3.40468 | 1.40978 | 1.20102 | 4.334 | 70.35 | -0.2468 | -0.0009 | 0.2459 | 1,023.4732 | 0.124146 | -437.782226 | -437.77493 | -437.773985 | -437.813693 | 29.297 | OC12CC3(C1)NC(=O)C23 | O=C1NC23CC(O)(C2)C13 | false | CC1CC23CC(C)(C2)C13 | O=C1NC23CC(C2)C13 | 125.127 | 28.5475 | -0.9903 | 2 | 2 |
42,582 | 2.97526 | 2.17404 | 1.67344 | 4.321 | 70.43 | -0.2461 | -0.0089 | 0.2372 | 825.4979 | 0.126981 | -400.712829 | -400.706947 | -400.706003 | -400.742919 | 24.844 | O=C1C2CC3C4C(C23)N14 | O=C1C2CC3C2C2C3N12 | false | CC1C2CC3C2C2C1C32 | O=C1C2CC3C2C2C3N12 | 121.139 | 29.509 | -0.1547 | 1 | 0 |
114,323 | 2.15716 | 1.35314 | 1.18318 | 0.9936 | 86.86 | -0.2393 | 0.082 | 0.3213 | 1,250.8623 | 0.204224 | -388.260765 | -388.250755 | -388.249811 | -388.295258 | 37.398 | COC1CC2C(C)C12C | COC1CC2C(C)C12C | true | CCC1CC2C(C)C12C | C1CC2CC12 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
42,992 | 2.80526 | 1.52476 | 1.18324 | 3.7983 | 74.58 | -0.2465 | -0.0172 | 0.2294 | 1,050.5757 | 0.124362 | -400.71578 | -400.70795 | -400.707006 | -400.748568 | 29.654 | O=C1C(CC2CN12)C#C | C#CC1CC2CN2C1=O | false | CCC1CC2CC2C1C | O=C1CCC2CN12 | 121.139 | 32.441 | -0.1497 | 1 | 0 |
128,230 | 2.19618 | 1.5985 | 0.93325 | 6.3389 | 76.04 | -0.212 | -0.0235 | 0.1885 | 1,187.005 | 0.114884 | -413.01401 | -413.005748 | -413.004804 | -413.047173 | 29.934 | CNC1=CNN=C1C#N | CNc1c[nH]nc1C#N | false | CCC1CCCC1CC | c1cn[nH]c1 | 122.131 | 32.8494 | 0.32308 | 3 | 2 |
79,338 | 3.04644 | 1.48015 | 1.38023 | 1.2952 | 80.59 | -0.2359 | 0.0825 | 0.3185 | 1,050.8523 | 0.184878 | -387.103076 | -387.095423 | -387.094479 | -387.134502 | 32.103 | CC1C2C3CC1CC23O | CC1C2CC3C1C3(O)C2 | false | CC1C2CC3C1C3(C)C2 | C1C2CC3C1C3C2 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
9,441 | 2.91095 | 1.78206 | 1.68569 | 4.1626 | 63.05 | -0.288 | -0.0058 | 0.2822 | 851.5036 | 0.106975 | -378.731102 | -378.723471 | -378.722527 | -378.763101 | 27.311 | CC1(COC1=N)C#N | CC1(C#N)COC1=N | false | CCC1(C)CCC1C | N=C1CCO1 | 110.116 | 27.3987 | 0.52375 | 3 | 1 |
58,906 | 3.06187 | 1.33617 | 1.19999 | 0.3126 | 88.24 | -0.2415 | 0.0794 | 0.3208 | 1,174.1638 | 0.206176 | -351.114501 | -351.105883 | -351.104939 | -351.147401 | 34.771 | CC(C)C12CC3C(C1)C23 | CC(C)C12CC3C(C1)C32 | false | CC(C)C12CC3C(C1)C32 | C1C2CC3C1C23 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
8,626 | 2.23879 | 2.1186 | 1.46962 | 1.5266 | 54.83 | -0.2673 | -0.082 | 0.1853 | 859.8544 | 0.079057 | -455.623782 | -455.615655 | -455.61471 | -455.656584 | 27.816 | OC(C=O)(C=O)C=O | O=CC(O)(C=O)C=O | false | CCC(C)(CC)CC | 116.072 | 23.1418 | -1.6858 | 4 | 1 | |
14,098 | 3.08359 | 1.66681 | 1.41332 | 1.4474 | 71.82 | -0.2379 | 0.0713 | 0.3092 | 979.3863 | 0.16534 | -365.02851 | -365.020265 | -365.019321 | -365.06087 | 31.435 | CC1NC11CCC1O | CC1NC12CCC2O | false | CC1CCC12CC2C | C1CC2(C1)CN2 | 113.16 | 30.5695 | -0.1284 | 2 | 2 |
20,418 | 6.40147 | 1.54658 | 1.31003 | 4.9276 | 62.25 | -0.2393 | -0.0261 | 0.2133 | 878.2923 | 0.095944 | -394.723692 | -394.717178 | -394.716233 | -394.754917 | 23.567 | C1CN1C1=CN=NO1 | c1nnoc1N1CC1 | false | C1CCC(C2CC2)C1 | c1nnoc1N1CC1 | 111.104 | 26.511 | -0.1104 | 4 | 0 |
125,570 | 4.44918 | 0.98154 | 0.85821 | 1.3276 | 80.59 | -0.2235 | 0.0177 | 0.2412 | 1,362.5873 | 0.149753 | -398.129997 | -398.12154 | -398.120596 | -398.164155 | 30.961 | CC1=NNC(=C1)C1CN1 | Cc1cc(C2CN2)[nH]n1 | false | CC1CCC(C2CC2)C1 | c1cc(C2CN2)[nH]n1 | 123.159 | 34.0684 | 0.36242 | 2 | 2 |
90,740 | 2.58494 | 1.65453 | 1.36394 | 5.1545 | 70.69 | -0.2521 | 0.0356 | 0.2877 | 1,008.3664 | 0.149794 | -439.115489 | -439.107811 | -439.106867 | -439.147986 | 29.091 | CC1CN2C1COC2=O | CC1CN2C(=O)OCC12 | false | CC1CC2C(C)CCC12 | O=C1OCC2CCN12 | 127.143 | 31.006 | 0.4569 | 2 | 0 |
106,664 | 2.61526 | 1.18291 | 1.01483 | 1.3884 | 79.02 | -0.2466 | 0.0693 | 0.3159 | 1,269.6977 | 0.181126 | -424.194226 | -424.18454 | -424.183595 | -424.228508 | 36.659 | CC12CC1(CO)CC2O | CC12CC1(CO)CC2O | true | CCC12CC(C)C1(C)C2 | C1CC2CC12 | 128.171 | 32.8666 | 0.1397 | 2 | 2 |
79,516 | 3.0472 | 1.70816 | 1.31522 | 3.9663 | 68.92 | -0.2353 | -0.0385 | 0.1968 | 954.7073 | 0.125796 | -437.820868 | -437.813978 | -437.813034 | -437.852297 | 27.228 | OC1C2C3CN2C3C1=O | O=C1C(O)C2C3CN2C13 | false | CC1C(C)C2C3CC2C13 | O=C1CC2C3CN2C13 | 125.127 | 28.7858 | -1.3874 | 3 | 1 |
92,936 | 2.19241 | 1.51298 | 1.22712 | 4.2348 | 83.98 | -0.2619 | -0.0001 | 0.2618 | 1,135.5572 | 0.171055 | -366.048815 | -366.039811 | -366.038867 | -366.082073 | 34.521 | CC1CC=CC1(C)C#N | CC1CC=CC1(C)C#N | true | CCC1(C)CCCC1C | C1=CCCC1 | 121.183 | 36.641 | 2.11228 | 1 | 0 |
20,633 | 4.03416 | 1.87911 | 1.29217 | 0.1064 | 69.76 | -0.2327 | -0.0665 | 0.1662 | 897.8873 | 0.108498 | -374.890167 | -374.883202 | -374.882257 | -374.921353 | 25.929 | CC1=CC(=N)NN=N1 | Cc1cc(=N)[nH]nn1 | false | CC1CCCC(C)C1 | N=c1ccnn[nH]1 | 110.12 | 26.9744 | -0.40741 | 3 | 2 |
22,022 | 4.02335 | 1.13689 | 0.88705 | 2.7022 | 75.2 | -0.1954 | -0.0444 | 0.151 | 1,210.4766 | 0.100661 | -469.938455 | -469.930406 | -469.929461 | -469.970915 | 30.394 | NC1=CC(C=NO1)=NO | Nc1cc(=NO)cno1 | false | CCC1CCCC(C)C1 | N=c1cconc1 | 127.103 | 28.2649 | -0.4533 | 5 | 2 |
69,641 | 3.10769 | 1.2928 | 1.17041 | 2.9936 | 74.54 | -0.2405 | -0.0228 | 0.2177 | 1,108.3286 | 0.133692 | -421.770474 | -421.762374 | -421.76143 | -421.803035 | 30.995 | CC12OC1C1(CC21)C=O | CC12OC1C1(C=O)CC12 | false | CCC12CC1C1(C)CC12 | C1C2C1C1OC21 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
18,450 | 3.35117 | 1.71043 | 1.40266 | 4.6113 | 65.74 | -0.2331 | -0.0122 | 0.2208 | 909.3205 | 0.130216 | -383.711318 | -383.703912 | -383.702968 | -383.743088 | 27.811 | OC1CC2C(C=O)C12 | O=CC1C2CC(O)C12 | false | CCC1C2CC(C)C12 | C1CC2CC12 | 112.128 | 27.1578 | -0.1879 | 2 | 1 |
53,903 | 2.20002 | 1.36795 | 1.0956 | 3.2741 | 78.26 | -0.2382 | -0.0221 | 0.2162 | 1,188.8425 | 0.144083 | -401.89169 | -401.881928 | -401.880983 | -401.926982 | 35.01 | CC(=O)C(C#C)N1CC1 | C#CC(C(C)=O)N1CC1 | false | CCC(C(C)C)C1CC1 | C1CN1 | 123.155 | 34.875 | -0.1072 | 2 | 0 |
128,261 | 3.01777 | 1.3779 | 0.95157 | 5.6602 | 73.07 | -0.2433 | -0.054 | 0.1893 | 1,168.1705 | 0.11443 | -450.170077 | -450.161737 | -450.160793 | -450.204153 | 29.441 | CNC1=NC(=O)NN=C1 | CNc1cn[nH]c(=O)n1 | false | CCC1CCCC(C)C1 | O=c1nccn[nH]1 | 126.119 | 32.1994 | -0.7934 | 4 | 2 |
91,866 | 3.21768 | 1.25728 | 1.11196 | 3.591 | 72.62 | -0.2389 | -0.0239 | 0.215 | 1,125.6883 | 0.147745 | -439.075669 | -439.06754 | -439.066596 | -439.108278 | 31.258 | OC1CN2CC2(C1)C=O | O=CC12CC(O)CN1C2 | false | CCC12CC(C)CC1C2 | C1CC2CN2C1 | 127.143 | 30.9918 | -0.9957 | 3 | 1 |
84,260 | 2.93646 | 1.57116 | 1.10583 | 1.5633 | 80.25 | -0.2237 | -0.0006 | 0.2232 | 1,108.288 | 0.149453 | -398.131179 | -398.123132 | -398.122188 | -398.164013 | 30.272 | CC1N=C2CCN2C1=N | CC1N=C2CCN2C1=N | true | CC1CC2CCC2C1C | N=C1CN=C2CCN12 | 123.159 | 35.9467 | 0.46997 | 2 | 1 |
32,314 | 2.71972 | 1.46551 | 0.95796 | 1.5373 | 77.19 | -0.209 | -0.0393 | 0.1697 | 1,162.8248 | 0.125143 | -437.913233 | -437.90515 | -437.904206 | -437.946109 | 30.159 | OCC1=CC=COC1=N | N=c1occcc1CO | false | CCC1CCCCC1C | N=c1cccco1 | 125.127 | 30.4855 | 0.25137 | 3 | 2 |
103,600 | 2.79671 | 1.11033 | 0.96202 | 1.0229 | 89.37 | -0.2404 | 0.0784 | 0.3187 | 1,399.9614 | 0.225871 | -389.486841 | -389.476091 | -389.475147 | -389.521984 | 41.119 | COC1(C)CC(C)(C)C1 | COC1(C)CC(C)(C)C1 | true | CCC1(C)CC(C)(C)C1 | C1CCC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
73,474 | 2.88768 | 1.84307 | 1.56303 | 1.8289 | 65.68 | -0.2236 | 0.0685 | 0.2921 | 895.1751 | 0.137813 | -458.948244 | -458.941394 | -458.940449 | -458.979177 | 28.071 | OC12CCC3OC1C2O3 | OC12CCC3OC1C2O3 | true | CC12CCC3CC1C2C3 | C1CC2C3OC1OC23 | 128.127 | 27.7178 | -0.365 | 3 | 1 |
3,414 | 5.19711 | 3.06274 | 2.15328 | 3.3525 | 51.37 | -0.248 | -0.075 | 0.1729 | 573.129 | 0.079159 | -343.246371 | -343.241154 | -343.24021 | -343.27528 | 19.642 | O=C1C=CC2OC12 | O=C1C=CC2OC12 | true | CC1CCC2CC12 | O=C1C=CC2OC12 | 96.085 | 22.808 | -0.1073 | 2 | 0 |
28,925 | 2.31994 | 1.85298 | 1.03382 | 2.1211 | 71.23 | -0.2132 | 0.0087 | 0.2219 | 1,069.3451 | 0.11369 | -457.83112 | -457.823489 | -457.822545 | -457.862767 | 30.331 | OC1=CC=CC(O)=C1O | Oc1cccc(O)c1O | false | CC1CCCC(C)C1C | c1ccccc1 | 126.111 | 31.4364 | 0.8034 | 3 | 3 |
74,468 | 2.90824 | 1.48844 | 1.07369 | 2.7408 | 76.55 | -0.2346 | -0.0092 | 0.2254 | 1,126.0497 | 0.136584 | -418.064141 | -418.055962 | -418.055017 | -418.096769 | 30.953 | CC1=NC2(CC2)C(=O)N1 | CC1=NC2(CC2)C(=O)N1 | true | CC1CC(C)C2(CC2)C1 | O=C1NC=NC12CC2 | 124.143 | 33.2167 | 0.0672 | 2 | 1 |
87,876 | 3.16661 | 1.20539 | 1.17785 | 1.7565 | 82.05 | -0.2507 | 0.0705 | 0.3212 | 1,190.6516 | 0.182202 | -387.051389 | -387.042927 | -387.041983 | -387.084756 | 32.859 | CC1OC11CC2CCC12 | CC1OC12CC1CCC12 | false | CC1CC12CC1CCC12 | C1CC2C1CC21CO1 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
49,317 | 2.44763 | 1.87839 | 1.06278 | 5.9888 | 69.63 | -0.2611 | -0.1002 | 0.1609 | 1,023.2807 | 0.090015 | -452.811857 | -452.804441 | -452.803496 | -452.844107 | 26.854 | N=C1C=CC(=O)N1C=O | N=C1C=CC(=O)N1C=O | true | CCC1C(C)CCC1C | N=C1C=CC(=O)N1 | 124.099 | 29.7767 | -0.48153 | 3 | 1 |
117,934 | 3.26757 | 0.68665 | 0.64835 | 2.415 | 90.16 | -0.2359 | -0.0057 | 0.2302 | 1,927.7972 | 0.225743 | -389.529915 | -389.518003 | -389.517059 | -389.569422 | 41.684 | CCCC(C)C(=O)CC | CCCC(C)C(=O)CC | true | CCCC(C)C(C)CC | 128.215 | 39.37 | 2.4017 | 1 | 0 | |
101,964 | 1.80279 | 1.45506 | 1.29735 | 3.9821 | 67.68 | -0.2891 | -0.0796 | 0.2096 | 1,094.7931 | 0.098265 | -432.86213 | -432.85249 | -432.851546 | -432.897368 | 32.407 | CNC(C=O)(C#N)C#N | CNC(C#N)(C#N)C=O | false | CCC(CC)(CC)CC | 123.115 | 29.0807 | -0.80934 | 4 | 1 | |
75,411 | 2.27616 | 1.72426 | 1.02474 | 5.1636 | 77.2 | -0.2336 | -0.0828 | 0.1508 | 1,141.6436 | 0.135558 | -421.879306 | -421.870841 | -421.869897 | -421.912723 | 31.111 | CC1=CCCC(=O)C1=O | CC1=CCCC(=O)C1=O | true | CC1CCCC(C)C1C | O=C1C=CCCC1=O | 124.139 | 33.005 | 0.8647 | 2 | 0 |
105,378 | 2.61841 | 1.16112 | 0.91924 | 2.0368 | 75.01 | -0.2498 | 0.0552 | 0.305 | 1,306.3111 | 0.170375 | -440.223441 | -440.214139 | -440.213195 | -440.258066 | 34.31 | OCC1(CC2CO2)CN1 | OCC1(CC2CO2)CN1 | true | CCC1(CC2CC2)CC1 | C1NC1CC1CO1 | 129.159 | 32.1765 | -0.8904 | 3 | 2 |
27,762 | 2.15457 | 1.96519 | 1.04678 | 1.6699 | 73.55 | -0.1681 | 0.0563 | 0.2243 | 1,093.135 | 0.126733 | -434.066037 | -434.058055 | -434.057111 | -434.098704 | 29.947 | NC1=C2CCN2C(O)=N1 | Nc1nc(O)n2c1CC2 | false | CC1CC(C)C2CCC12 | c1ncn2c1CC2 | 125.131 | 32.0082 | -0.273 | 4 | 2 |
32,249 | 2.6714 | 1.57397 | 0.99741 | 2.9245 | 80.81 | -0.1952 | 0.0002 | 0.1954 | 1,154.1136 | 0.138201 | -418.065608 | -418.057564 | -418.05662 | -418.098049 | 31.028 | COC1=CC=CN=C1N | COc1cccnc1N | false | CCC1CCCCC1C | c1ccncc1 | 124.143 | 35.2014 | 0.6724 | 3 | 1 |
80,686 | 3.29254 | 1.11766 | 1.08735 | 3.6234 | 84.94 | -0.2416 | -0.0534 | 0.1882 | 1,207.381 | 0.159604 | -385.90951 | -385.90126 | -385.900316 | -385.942378 | 31.562 | CC1C2CC(C=O)=CC12 | CC1C2C=C(C=O)CC12 | false | CCC1CC2C(C)C2C1 | C1=CC2CC2C1 | 122.167 | 34.908 | 1.3975 | 1 | 0 |
70,441 | 2.60266 | 1.39016 | 1.19134 | 1.6917 | 81.48 | -0.2276 | 0.0719 | 0.2994 | 1,159.6122 | 0.181883 | -387.034324 | -387.025616 | -387.024672 | -387.067786 | 33.69 | CC12CC1OC2C1CC1 | CC12CC1OC2C1CC1 | true | CC12CC1CC2C1CC1 | C1CC1C1OC2CC21 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
5,781 | 5.83824 | 1.38532 | 1.20201 | 0.8292 | 70.05 | -0.2178 | 0.0232 | 0.241 | 993.8162 | 0.132204 | -346.615959 | -346.609148 | -346.608204 | -346.647718 | 25.875 | C1CC1C1=COC=C1 | c1cc(C2CC2)co1 | false | C1CCC(C2CC2)C1 | c1cc(C2CC2)co1 | 108.14 | 30.683 | 2.157 | 1 | 0 |
121,786 | 2.35102 | 0.92674 | 0.75772 | 4.8075 | 75.53 | -0.2514 | 0.0056 | 0.257 | 1,509.5698 | 0.13401 | -417.955077 | -417.944998 | -417.944053 | -417.990994 | 35.22 | OCCNC(C#C)C#N | C#CC(C#N)NCCO | false | CCCCC(CC)CC | 124.143 | 33.3225 | -0.90632 | 3 | 2 | |
73,330 | 2.76573 | 2.00781 | 1.40498 | 3.4573 | 75.49 | -0.2449 | -0.0238 | 0.2211 | 945.0491 | 0.149138 | -401.891996 | -401.884952 | -401.884008 | -401.922996 | 28.739 | CC12COC3=NCC1C23 | CC12COC3=NCC1C32 | false | CC12CCC3CCC1C32 | C1N=C2OCC3C1C23 | 123.155 | 33.341 | 0.681 | 2 | 0 |
98,459 | 2.35229 | 1.20471 | 0.96653 | 1.5437 | 78.85 | -0.2442 | -0.0214 | 0.2228 | 1,348.2989 | 0.179225 | -424.235907 | -424.225497 | -424.224553 | -424.271986 | 37.18 | CCC(=O)C1(CC)CO1 | CCC(=O)C1(CC)CO1 | true | CCC(C)C1(CC)CC1 | C1CO1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
106,357 | 3.10901 | 1.36953 | 1.16021 | 2.0723 | 73.33 | -0.2619 | 0.0264 | 0.2883 | 1,093.4586 | 0.149067 | -439.075976 | -439.068273 | -439.067329 | -439.108185 | 30.447 | OCC12CC(C1)C(=N)O2 | N=C1OC2(CO)CC1C2 | false | CCC12CC(C)C(C1)C2 | N=C1OC2CC1C2 | 127.143 | 31.3525 | 0.13497 | 3 | 2 |
103,372 | 2.50113 | 1.53004 | 1.24934 | 1.7106 | 84.01 | -0.2417 | 0.0799 | 0.3217 | 1,143.2919 | 0.206669 | -388.277897 | -388.269143 | -388.268198 | -388.310972 | 34.995 | CCC1(C)C2CCC1O2 | CCC1(C)C2CCC1O2 | true | CCC1(C)C2CCC1C2 | C1CC2CC1O2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
23,053 | 3.03586 | 1.07585 | 0.92494 | 1.0017 | 85.29 | -0.2258 | 0.0082 | 0.234 | 1,343.6264 | 0.169318 | -403.089853 | -403.080477 | -403.079533 | -403.124137 | 35.139 | CC1CC11CCC1=NO | CC1CC12CCC2=NO | false | CCC1CCC12CC2C | N=C1CCC12CC2 | 125.171 | 34.6695 | 1.6366 | 2 | 1 |
68,234 | 3.15312 | 1.60227 | 1.38235 | 1.1865 | 77.51 | -0.223 | 0.0738 | 0.2968 | 994.9374 | 0.173246 | -403.112789 | -403.105541 | -403.104597 | -403.143764 | 30.912 | OC12CC(C1)N1CC1C2 | OC12CC3CN3C(C1)C2 | false | CC12CC3CC3C(C1)C2 | C1C2CC1N1CC1C2 | 125.171 | 33.0828 | -0.0322 | 2 | 1 |
102,003 | 2.48691 | 1.36508 | 0.95079 | 6.2677 | 74.29 | -0.2762 | -0.0699 | 0.2063 | 1,215.3027 | 0.123225 | -434.095941 | -434.086454 | -434.08551 | -434.13109 | 32.624 | CCN(C=N)C(=O)C#N | CCN(C=N)C(=O)C#N | true | CCC(C)C(CC)CC | 125.131 | 31.7837 | -0.03445 | 3 | 1 | |
94,395 | 2.97269 | 1.35476 | 1.21193 | 2.3095 | 76.12 | -0.2366 | 0.0318 | 0.2684 | 1,102.7973 | 0.159181 | -423.014903 | -423.006588 | -423.005644 | -423.048153 | 31.717 | OC1COC11CC=CC1 | OC1COC12CC=CC2 | false | CC1CCC12CCCC2 | C1=CCC2(C1)CCO2 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
36,947 | 4.33255 | 0.84501 | 0.75258 | 1.631 | 86.39 | -0.2403 | 0.0862 | 0.3264 | 1,585.0342 | 0.206598 | -388.263711 | -388.254598 | -388.253654 | -388.298794 | 33.803 | C(C1CCC1)C1CCO1 | C1CC(CC2CCO2)C1 | false | C1CC(CC2CCC2)C1 | C1CC(CC2CCO2)C1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
72,275 | 2.70332 | 1.85141 | 1.63109 | 2.2832 | 77.12 | -0.2045 | 0.0726 | 0.2771 | 931.7136 | 0.173853 | -403.104364 | -403.097287 | -403.096343 | -403.135174 | 30.155 | OC12CN3CCC1CC23 | OC12CN3CCC1CC32 | false | CC12CC3CCC1CC32 | C1CN2CC3C1CC32 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
78,779 | 3.13419 | 1.40459 | 1.28934 | 1.6097 | 85.17 | -0.2312 | 0.0885 | 0.3197 | 1,124.1928 | 0.193619 | -367.15741 | -367.148738 | -367.147794 | -367.189807 | 34.881 | CC1C2C3C1C(C)(C)N23 | CC1C2C3C1C(C)(C)N23 | true | CC1C2C3C1C(C)(C)C23 | C1C2CN3C1C23 | 123.199 | 36.148 | 1.0973 | 1 | 0 |
25,927 | 2.71945 | 1.64406 | 1.03346 | 1.8607 | 73.47 | -0.195 | -0.0386 | 0.1563 | 1,098.5974 | 0.125261 | -434.129663 | -434.121386 | -434.120442 | -434.162554 | 31.046 | CC(=O)N1C=NC=C1N | CC(=O)n1cncc1N | false | CC(C)C1CCCC1C | c1c[nH]cn1 | 125.131 | 32.9399 | 0.1254 | 4 | 1 |
85,291 | 2.48577 | 1.61052 | 1.18674 | 5.0312 | 68.27 | -0.2609 | 0.0084 | 0.2693 | 1,058.4927 | 0.135298 | -458.995793 | -458.987569 | -458.986624 | -459.0283 | 31.498 | CC1OC(=O)C2CC12O | CC1OC(=O)C2CC12O | true | CC1CC(C)C2(C)CC12 | O=C1OCC2CC12 | 128.127 | 28.6108 | -0.3173 | 3 | 1 |
30,297 | 3.06863 | 1.58973 | 1.12931 | 1.2579 | 71.15 | -0.1909 | 0.0268 | 0.2177 | 1,037.7646 | 0.126792 | -437.894912 | -437.887555 | -437.886611 | -437.927035 | 28.489 | OC1CNC2=C1C=CO2 | OC1CNc2occc21 | false | CC1CCC2CCCC12 | c1cc2c(o1)NCC2 | 125.127 | 32.1575 | 0.7385 | 3 | 2 |
22,650 | 3.1816 | 1.06936 | 1.01677 | 3.5227 | 68.41 | -0.265 | -0.0194 | 0.2456 | 1,193.1533 | 0.112376 | -453.912785 | -453.904555 | -453.903611 | -453.946259 | 29.825 | ON=C1COC(C1)C#N | N#CC1CC(=NO)CO1 | false | CCC1CCC(CC)C1 | N=C1CCOC1 | 126.115 | 29.1915 | 0.12908 | 4 | 1 |
88,376 | 2.08756 | 1.39321 | 1.1723 | 1.5933 | 80.65 | -0.2486 | 0.0401 | 0.2887 | 1,195.9258 | 0.167583 | -403.084761 | -403.074425 | -403.07348 | -403.120041 | 38.544 | CC1NC1C(C)(O)C#C | C#CC(C)(O)C1NC1C | false | CCC(C)(C)C1CC1C | C1CN1 | 125.171 | 35.8425 | -0.2691 | 2 | 2 |
114,222 | 4.55924 | 0.9404 | 0.85948 | 0.9837 | 87.24 | -0.2267 | 0.0188 | 0.2455 | 1,423.8985 | 0.182389 | -387.077471 | -387.068566 | -387.067621 | -387.111746 | 33.788 | COC1CC2(CC2)C=C1 | COC1C=CC2(CC2)C1 | false | CCC1CCC2(CC2)C1 | C1=CC2(CC1)CC2 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
103,374 | 3.04172 | 1.39491 | 1.26347 | 1.5174 | 77.24 | -0.2406 | 0.0789 | 0.3195 | 1,106.8352 | 0.183558 | -424.20787 | -424.199663 | -424.198719 | -424.240331 | 33.2 | CCC1(O)C2CC1OC2 | CCC1(O)C2COC1C2 | false | CCC1(C)C2CCC1C2 | C1OC2CC1C2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
116,409 | 2.79533 | 1.31393 | 0.96678 | 3.4337 | 76.13 | -0.2218 | -0.0174 | 0.2044 | 1,248.3438 | 0.171585 | -440.28961 | -440.280693 | -440.279749 | -440.323352 | 33.158 | COC1CCNCC1=O | COC1CCNCC1=O | true | CCC1CCCCC1C | O=C1CCCNC1 | 129.159 | 33.2907 | -0.4362 | 3 | 1 |
88,400 | 2.28363 | 1.22369 | 0.986 | 3.4608 | 79.94 | -0.2359 | -0.0291 | 0.2067 | 1,269.1426 | 0.143902 | -401.881344 | -401.871575 | -401.870631 | -401.916683 | 34.995 | CC1CN1C(C=O)C#C | C#CC(C=O)N1CC1C | false | CCC(CC)C1CC1C | C1CN1 | 123.155 | 34.853 | -0.1088 | 2 | 0 |
63,057 | 3.03708 | 1.61527 | 1.38222 | 0.0845 | 88.6 | -0.2662 | 0.0889 | 0.3551 | 1,060.1399 | 0.207891 | -351.129518 | -351.1217 | -351.120756 | -351.161053 | 33.134 | CC1(C)C2CC3CC2C13 | CC1(C)C2CC3CC2C31 | false | CC1(C)C2CC3CC2C31 | C1C2CC3C1CC23 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
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