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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
79,667 | 2.69388 | 1.5572 | 1.22124 | 1.531 | 77.35 | -0.2204 | 0.0142 | 0.2346 | 1,037.5825 | 0.122695 | -400.609932 | -400.602 | -400.601056 | -400.64195 | 31.367 | OC1C2C3CN3C12C#C | C#CC12C(O)C1C1CN12 | false | CCC12C(C)C1C1CC12 | C1C2C1N1CC21 | 121.139 | 31.5548 | -0.9531 | 2 | 1 |
18,975 | 3.99497 | 2.13247 | 1.74207 | 0.2265 | 78.17 | -0.2795 | 0.0906 | 0.3701 | 831.6364 | 0.181448 | -311.840567 | -311.834465 | -311.833521 | -311.87036 | 26.115 | C1C2C3CCCC2C13 | C1CC2C3CC2C3C1 | false | C1CC2C3CC2C3C1 | C1CC2C3CC2C3C1 | 108.184 | 32.428 | 2.0524 | 0 | 0 |
69,593 | 3.23677 | 1.2747 | 1.16641 | 2.0429 | 82.29 | -0.2489 | 0.0835 | 0.3324 | 1,164.3647 | 0.183205 | -387.079423 | -387.071246 | -387.070302 | -387.111703 | 32.998 | CC12CC1C1(CO1)CC2 | CC12CCC3(CO3)C1C2 | false | CC12CCC3(CC3)C1C2 | C1CC2(CO2)C2CC12 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
64,172 | 2.26345 | 1.47865 | 1.34654 | 2.1517 | 72.22 | -0.2654 | 0.002 | 0.2674 | 1,069.7404 | 0.144336 | -439.082286 | -439.072553 | -439.071609 | -439.117054 | 35.522 | CC1(C)OCC1(O)C#N | CC1(C)OCC1(O)C#N | true | CCC1(C)CCC1(C)C | C1COC1 | 127.143 | 30.5938 | 0.04988 | 3 | 1 |
7,911 | 3.28821 | 1.70204 | 1.20417 | 4.1679 | 75.97 | -0.2298 | -0.0364 | 0.1933 | 1,018.4987 | 0.153411 | -347.858579 | -347.850416 | -347.849472 | -347.891272 | 30.273 | CC1CC(=O)C=C1C | CC1=CC(=O)CC1C | false | CC1CC(C)C(C)C1 | O=C1C=CCC1 | 110.156 | 32.545 | 1.5416 | 1 | 0 |
41,193 | 2.82755 | 1.68812 | 1.53978 | 1.3753 | 82.86 | -0.2283 | 0.0723 | 0.3005 | 982.4172 | 0.185543 | -386.99711 | -386.990151 | -386.989207 | -387.027895 | 30.041 | C1CC23CC(OCC2)C13 | C1CC23CCC2C(C3)O1 | false | C1CC2CC3(C1)CCC23 | C1CC23CCC2C(C3)O1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
99,414 | 1.67746 | 1.45444 | 1.28019 | 3.8511 | 80.42 | -0.2863 | 0.0047 | 0.291 | 1,158.1813 | 0.120188 | -363.54547 | -363.535464 | -363.53452 | -363.580074 | 36.068 | CCC(C#C)(C#C)C#N | C#CC(C#C)(C#N)CC | false | CCC(CC)(CC)CC | 117.151 | 36.003 | 1.17278 | 1 | 0 | |
96,066 | 2.64358 | 1.52397 | 1.19157 | 1.7608 | 78.04 | -0.222 | 0.0679 | 0.2899 | 1,119.6546 | 0.182956 | -424.21685 | -424.208252 | -424.207308 | -424.249524 | 34.317 | CC12CC1C(O)CCO2 | CC12CC1C(O)CCO2 | true | CC1CCCC2(C)CC12 | C1COC2CC2C1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
14,418 | 2.98961 | 2.23829 | 1.70729 | 1.9687 | 71.23 | -0.2384 | 0.0755 | 0.314 | 840.8031 | 0.154337 | -347.753533 | -347.746324 | -347.745379 | -347.78445 | 28.696 | CC12C3CC1C(O)C23 | CC12C3CC1C2C3O | false | CC1C2CC3C1C23C | C1C2CC3C1C23 | 110.156 | 29.2008 | 0.6331 | 1 | 1 |
78,934 | 2.61444 | 1.97341 | 1.50533 | 1.6962 | 81.17 | -0.2102 | 0.0824 | 0.2926 | 968.0941 | 0.171518 | -365.927213 | -365.919619 | -365.918674 | -365.958749 | 30.877 | CC1C2C3C4C(N13)C24C | CC1C2C3C4C(N13)C24C | true | CC1C2C3C1C1(C)C2C31 | C1C2C3C4C2N1C34 | 121.183 | 33.964 | 0.7072 | 1 | 0 |
80,312 | 3.4509 | 1.1227 | 1.08221 | 4.7554 | 84.82 | -0.2461 | -0.0414 | 0.2046 | 1,187.5732 | 0.149083 | -364.836091 | -364.828074 | -364.82713 | -364.868623 | 30.804 | CC1C2CC(=CC12)C#N | CC1C2C=C(C#N)CC12 | false | CCC1CC2C(C)C2C1 | C1=CC2CC2C1 | 119.167 | 34.457 | 1.72218 | 1 | 0 |
34,070 | 4.12836 | 1.47732 | 1.46826 | 1.7902 | 69.01 | -0.2467 | 0.0242 | 0.2709 | 917.9231 | 0.113046 | -420.570696 | -420.564192 | -420.563248 | -420.601354 | 26.958 | C#CC12CC3C(O1)C3O2 | C#CC12CC3C(O1)C3O2 | true | CCC12CC3C(C1)C3C2 | C1C2OC3C1C3O2 | 122.123 | 29.417 | 0.1334 | 2 | 0 |
125,150 | 3.28295 | 1.26232 | 0.91691 | 4.3961 | 68.73 | -0.2693 | -0.0782 | 0.1911 | 1,177.9436 | 0.099544 | -473.832114 | -473.823778 | -473.822834 | -473.865557 | 29.401 | CC1=C(ON=C1O)C=O | Cc1c(O)noc1C=O | false | CCC1CCC(C)C1C | c1cnoc1 | 127.099 | 28.2923 | 0.50112 | 4 | 1 |
94,727 | 2.50853 | 1.4165 | 1.20107 | 0.1341 | 91.57 | -0.2705 | 0.0804 | 0.3508 | 1,217.5448 | 0.230412 | -352.376075 | -352.366992 | -352.366048 | -352.409276 | 36.581 | CC1CCC2(C)CCC12 | CC1CCC2(C)CCC12 | true | CC1CCC2(C)CCC12 | C1CC2CCC2C1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
22,500 | 3.05045 | 0.65145 | 0.58286 | 1.4604 | 82.73 | -0.2397 | 0.0148 | 0.2545 | 1,950.1151 | 0.191487 | -441.446413 | -441.435121 | -441.434177 | -441.484035 | 39.644 | CCC(CCCO)=NO | CCC(CCCO)=NO | true | CCCCC(CC)CC | 131.175 | 35.8323 | 0.9991 | 3 | 2 | |
44,910 | 2.79985 | 1.74648 | 1.49331 | 2.6534 | 72.54 | -0.232 | -0.0234 | 0.2086 | 933.113 | 0.138219 | -421.860576 | -421.85377 | -421.852826 | -421.891699 | 27.578 | O=C1CC2CC=CC1O2 | O=C1CC2CC=CC1O2 | true | CC1CC2CCCC1C2 | O=C1CC2CC=CC1O2 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
107,854 | 3.36816 | 1.39659 | 1.33765 | 0.6616 | 78.05 | -0.2265 | 0.0671 | 0.2936 | 1,045.9985 | 0.173138 | -403.090544 | -403.08303 | -403.082086 | -403.122507 | 30.4 | OCC12CC3C(CN13)C2 | OCC12CC3CN1C3C2 | false | CCC12CC3CC1C3C2 | C1C2CN3C1CC23 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
96,338 | 2.07639 | 1.56357 | 1.15426 | 1.4251 | 87.88 | -0.2581 | 0.0735 | 0.3316 | 1,222.9311 | 0.229705 | -389.522227 | -389.51252 | -389.511575 | -389.555565 | 39.005 | CC1(C)CCCCC1O | CC1(C)CCCCC1O | true | CC1CCCCC1(C)C | C1CCCCC1 | 128.215 | 38.2558 | 1.9475 | 1 | 1 |
13,764 | 3.12651 | 1.44452 | 1.18911 | 1.7222 | 74.14 | -0.2597 | 0.0204 | 0.2802 | 1,081.1694 | 0.150697 | -347.75566 | -347.746628 | -347.745684 | -347.789323 | 32.999 | CC(C)C1OC1C#C | C#CC1OC1C(C)C | false | CCC1CC1C(C)C | C1CO1 | 110.156 | 32.332 | 1.043 | 1 | 0 |
5,351 | 6.06237 | 1.59232 | 1.26109 | 1.9964 | 64.92 | -0.2791 | -0.0806 | 0.1986 | 857.7698 | 0.07545 | -356.505631 | -356.499726 | -356.498782 | -356.535847 | 21.266 | N#CC1=CN=CN=C1 | N#Cc1cncnc1 | false | CCC1CCCCC1 | c1cncnc1 | 105.1 | 26.747 | 0.34828 | 3 | 0 |
104,993 | 2.58765 | 1.31672 | 1.00793 | 1.9657 | 74.79 | -0.2636 | 0.0207 | 0.2842 | 1,201.3783 | 0.159018 | -419.192167 | -419.182632 | -419.181688 | -419.226737 | 34.945 | CC(C#N)C1(CO)CN1 | CC(C#N)C1(CO)CN1 | true | CCC(C)C1(CC)CC1 | C1CN1 | 126.159 | 32.5965 | -0.51962 | 3 | 2 |
36,230 | 3.68765 | 0.97462 | 0.85358 | 0.7957 | 83.69 | -0.2426 | 0.0163 | 0.259 | 1,374.3771 | 0.159077 | -385.863248 | -385.854548 | -385.853604 | -385.897035 | 32.897 | C#CCC1=CCOCC1 | C#CCC1=CCOCC1 | true | CCCC1CCCCC1 | C1=CCOCC1 | 122.167 | 36.969 | 1.3564 | 1 | 0 |
71,112 | 2.61228 | 2.00155 | 1.59764 | 3.018 | 70.33 | -0.2466 | -0.0167 | 0.2299 | 886.4988 | 0.138368 | -421.854828 | -421.848116 | -421.847172 | -421.885506 | 28.086 | OC12CC3C(C1)C3C2=O | O=C1C2C3CC1(O)CC32 | false | CC1C2C3CC1(C)CC32 | O=C1C2CC3C(C2)C13 | 124.139 | 29.6608 | -0.0438 | 2 | 1 |
30,259 | 2.70758 | 1.54497 | 1.03358 | 2.2264 | 73.93 | -0.1933 | 0.0328 | 0.2261 | 1,107.8957 | 0.125216 | -437.871402 | -437.863478 | -437.862534 | -437.903896 | 30.196 | OC1CN2C=CC(O)=C12 | Oc1ccn2c1C(O)C2 | false | CC1CCC2CC(C)C12 | c1cc2n(c1)CC2 | 125.127 | 31.0566 | 0.2407 | 3 | 2 |
58,052 | 2.1619 | 1.37084 | 0.92932 | 1.3894 | 80.52 | -0.2471 | 0.0394 | 0.2864 | 1,296.0244 | 0.169013 | -403.083721 | -403.073722 | -403.072778 | -403.118821 | 37.068 | CC(O)C(C#C)C1CN1 | C#CC(C(C)O)C1CN1 | false | CCC(C(C)C)C1CC1 | C1CN1 | 125.171 | 35.7945 | -0.4116 | 2 | 2 |
67,024 | 2.10264 | 2.04802 | 1.60042 | 0.5323 | 86.51 | -0.2157 | 0.0226 | 0.2384 | 997.8094 | 0.182884 | -349.94067 | -349.932549 | -349.931604 | -349.972481 | 33.256 | CC12C3CC1(C)C=CC23 | CC12C=CC3C(C1)C32C | false | CC12CCC3C(C1)C32C | C1=CC2C3CC1C23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
54,530 | 3.25135 | 1.43514 | 1.15277 | 2.7445 | 64.91 | -0.2417 | 0.0251 | 0.2668 | 1,046.1624 | 0.124394 | -475.032182 | -475.024104 | -475.02316 | -475.064965 | 30.254 | NC(=O)C12CC1OCO2 | NC(=O)C12CC1OCO2 | true | CC(C)C12CCCC1C2 | C1OC2CC2O1 | 129.115 | 27.3674 | -1.0129 | 3 | 1 |
33,508 | 2.65418 | 1.20231 | 0.93612 | 4.8247 | 80.14 | -0.2473 | 0.0326 | 0.2799 | 1,289.0822 | 0.15986 | -382.044324 | -382.035485 | -382.034541 | -382.078449 | 32.814 | N#CC1(CC2CN2)CC1 | N#CC1(CC2CN2)CC1 | true | CCC1(CC2CC2)CC1 | C1CC1CC1CN1 | 122.171 | 33.6877 | 0.65208 | 2 | 1 |
96,970 | 4.01756 | 1.09995 | 1.06191 | 2.6758 | 82.91 | -0.2388 | 0.0377 | 0.2765 | 1,250.8753 | 0.17169 | -403.13956 | -403.131078 | -403.130134 | -403.172798 | 32.278 | CN=C1OC2CC1C2C | CN=C1OC2CC1C2C | true | CCC1CC2CC1C2C | N=C1OC2CC1C2 | 125.171 | 35.503 | 1.0695 | 2 | 0 |
81,035 | 2.38278 | 1.67208 | 1.2576 | 1.3848 | 84.39 | -0.2487 | 0.0734 | 0.3221 | 1,117.4251 | 0.207468 | -388.300207 | -388.291564 | -388.29062 | -388.332598 | 35.184 | CC1C2CC1(O)CCC2 | CC1C2CCCC1(O)C2 | false | CC1C2CCCC1(C)C2 | C1CC2CC(C1)C2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
28,164 | 5.32542 | 1.3124 | 1.05987 | 1.5604 | 70.01 | -0.2124 | 0.0016 | 0.214 | 1,066.0705 | 0.102624 | -436.713988 | -436.707122 | -436.706177 | -436.745334 | 25.928 | CC1=CC2=C(OC=N2)O1 | Cc1cc2ncoc2o1 | false | CC1CC2CCCC2C1 | c1cc2ncoc2o1 | 123.111 | 31.012 | 1.72922 | 3 | 0 |
120,811 | 4.59098 | 0.63451 | 0.60552 | 1.4129 | 78.77 | -0.2601 | 0.0507 | 0.3109 | 1,836.5073 | 0.156121 | -422.962348 | -422.952139 | -422.951195 | -422.998885 | 36.011 | OCCC1OC1CC#C | C#CCC1OC1CCO | false | CCCC1CC1CCC | C1CO1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
46,705 | 3.03054 | 1.77031 | 1.3769 | 4.6977 | 70.62 | -0.2471 | 0.0125 | 0.2596 | 941.3429 | 0.13892 | -421.835595 | -421.828876 | -421.827932 | -421.866753 | 26.861 | O=C1OCC2C3CC1C23 | O=C1OCC2C3CC1C23 | true | CC1CCC2C3CC1C23 | O=C1OCC2C3CC1C23 | 124.139 | 29.536 | 0.4253 | 2 | 0 |
26,978 | 3.08605 | 1.26403 | 0.95788 | 4.9912 | 75.13 | -0.2274 | 0.0174 | 0.2448 | 1,187.1271 | 0.125706 | -396.993682 | -396.985177 | -396.984233 | -397.027782 | 30.311 | CC1=C(CC#N)N=CN1 | Cc1[nH]cnc1CC#N | false | CCCC1CCCC1C | c1c[nH]cn1 | 121.143 | 32.6417 | 0.7842 | 2 | 1 |
17,052 | 5.30587 | 1.29981 | 1.24096 | 1.5954 | 62.47 | -0.2548 | -0.004 | 0.2508 | 973.6521 | 0.119275 | -399.728159 | -399.720947 | -399.720003 | -399.759921 | 26.647 | OCC1C2NC1C2=O | O=C1C2NC1C2CO | false | CCC1C2CC1C2C | O=C1C2CC1N2 | 113.116 | 26.2945 | -1.482 | 3 | 2 |
44,793 | 2.78803 | 1.50077 | 1.17346 | 2.4081 | 77.17 | -0.2503 | 0.0193 | 0.2696 | 1,088.1358 | 0.147945 | -401.904297 | -401.896442 | -401.895498 | -401.937054 | 30.49 | N=C1OC2CC12C1CC1 | N=C1OC2CC12C1CC1 | true | CC1CC2CC12C1CC1 | N=C1OC2CC12C1CC1 | 123.155 | 32.3737 | 1.16257 | 2 | 1 |
5,264 | 7.3215 | 1.12737 | 0.98909 | 1.0283 | 62.94 | -0.2392 | 0.007 | 0.2463 | 1,138.1036 | 0.119225 | -399.813942 | -399.80637 | -399.805426 | -399.846849 | 26.059 | COCC1=COC=N1 | COCc1cocn1 | false | CCCC1CCCC1 | c1cocn1 | 113.116 | 27.216 | 0.821 | 3 | 0 |
58,126 | 2.75453 | 0.96591 | 0.86356 | 3.2938 | 82.23 | -0.2406 | -0.0191 | 0.2215 | 1,461.0553 | 0.201234 | -425.443954 | -425.432662 | -425.431717 | -425.480319 | 41.391 | CC(C)C(C)(O)CC=O | CC(C)C(C)(O)CC=O | true | CCCC(C)(C)C(C)C | 130.187 | 36.1428 | 0.9824 | 2 | 1 | |
116,175 | 2.4843 | 1.29452 | 0.90393 | 1.3769 | 76.06 | -0.2357 | 0.0907 | 0.3264 | 1,330.1139 | 0.18205 | -461.359466 | -461.350161 | -461.349216 | -461.39352 | 34.484 | COC1COCC(C)O1 | COC1COCC(C)O1 | true | CCC1CCCC(C)C1 | C1COCCO1 | 132.159 | 32.163 | 0.3942 | 3 | 0 |
19,500 | 3.37503 | 1.97044 | 1.8172 | 4.3095 | 64.38 | -0.2504 | 0.0257 | 0.2761 | 788.9711 | 0.1209 | -362.663663 | -362.656956 | -362.656012 | -362.694734 | 25.029 | N#CC1C2CCOC12 | N#CC1C2CCOC12 | true | CCC1C2CCCC12 | C1CC2CC2O1 | 109.128 | 26.95 | 0.54488 | 2 | 0 |
32,627 | 2.93831 | 1.26094 | 0.95973 | 0.4633 | 79.3 | -0.176 | 0.053 | 0.229 | 1,254.0188 | 0.159208 | -419.233955 | -419.224087 | -419.223143 | -419.269407 | 35.69 | CCN1C=CC(O)=C1N | CCn1ccc(O)c1N | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 126.159 | 36.1832 | 0.7958 | 3 | 2 |
85,857 | 1.96093 | 1.46315 | 1.31182 | 1.5423 | 88.22 | -0.2359 | 0.0735 | 0.3094 | 1,227.602 | 0.225559 | -389.498981 | -389.488098 | -389.487154 | -389.533764 | 41.932 | CC1OC(C)(C)C1(C)C | CC1OC(C)(C)C1(C)C | true | CC1CC(C)(C)C1(C)C | C1COC1 | 128.215 | 38.407 | 2.2099 | 1 | 0 |
106,326 | 2.68881 | 1.2238 | 1.02784 | 0.9366 | 86.39 | -0.2339 | 0.0838 | 0.3177 | 1,306.9958 | 0.204236 | -388.253801 | -388.243832 | -388.242888 | -388.288294 | 37.512 | COC12CC(C)C1C2C | COC12CC(C)C1C2C | true | CCC12CC(C)C1C2C | C1CC2CC12 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
92,082 | 2.44548 | 1.52846 | 1.22527 | 1.2871 | 84.73 | -0.2384 | 0.0772 | 0.3156 | 1,156.6622 | 0.206641 | -388.289302 | -388.280401 | -388.279456 | -388.322262 | 35.37 | CC1CC2CC2OC1C | CC1CC2CC2OC1C | true | CC1CC2CC2CC1C | C1COC2CC2C1 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
112,290 | 3.02146 | 1.20509 | 0.94454 | 3.0664 | 75.29 | -0.2418 | -0.0289 | 0.2129 | 1,264.9729 | 0.158986 | -423.041441 | -423.033006 | -423.032062 | -423.074802 | 31.819 | CCC1CC(=O)C2OC12 | CCC1CC(=O)C2OC12 | true | CCC1CC(C)C2CC12 | O=C1CCC2OC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
90,415 | 2.40203 | 1.6061 | 1.26027 | 3.4413 | 78.82 | -0.2324 | 0.0021 | 0.2346 | 1,098.7206 | 0.17093 | -403.149666 | -403.140944 | -403.14 | -403.182977 | 33.003 | CC1CC2C(C)C(=O)N12 | CC1C(=O)N2C(C)CC12 | false | CC1CC2C(C)C(C)C12 | O=C1CC2CCN12 | 125.171 | 33.877 | 0.6255 | 1 | 0 |
120,682 | 2.36731 | 0.77055 | 0.618 | 1.1792 | 93.24 | -0.2311 | 0.0454 | 0.2765 | 1,899.2711 | 0.192412 | -367.171714 | -367.16078 | -367.159836 | -367.20987 | 38.07 | CCCC1NC1C#CC | CC#CC1NC1CCC | false | CCCC1CC1CCC | C1CN1 | 123.199 | 39.0697 | 1.1502 | 1 | 1 |
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 |
85,664 | 2.18027 | 1.50305 | 1.06684 | 4.3908 | 78.75 | -0.2579 | -0.005 | 0.2529 | 1,186.964 | 0.146509 | -401.975459 | -401.966365 | -401.965421 | -402.009662 | 33.006 | CC1OC(C#N)C(C)=C1 | CC1=CC(C)OC1C#N | false | CCC1CC(C)CC1C | C1=CCOC1 | 123.155 | 33.705 | 1.24358 | 2 | 0 |
44,349 | 3.7714 | 1.5483 | 1.28416 | 3.6824 | 76.03 | -0.2287 | -0.0588 | 0.1699 | 960.7647 | 0.12517 | -400.661679 | -400.65492 | -400.653975 | -400.692816 | 27.356 | O=C1CC2C3NC(=C1)C23 | O=C1C=C2NC3C(C1)C23 | false | CC1CC2CC3C(C1)C23 | O=C1C=C2NC3C(C1)C23 | 121.139 | 31.6107 | 0.0609 | 2 | 1 |
88,295 | 2.7147 | 1.24421 | 1.12078 | 3.4223 | 78.14 | -0.2347 | -0.0132 | 0.2215 | 1,190.1611 | 0.15858 | -419.163942 | -419.154909 | -419.153965 | -419.198313 | 32.844 | CN1CC1C(=O)N1CC1 | CN1CC1C(=O)N1CC1 | true | CC1CC1C(C)C1CC1 | O=C(C1CN1)N1CC1 | 126.159 | 32.998 | -0.8574 | 2 | 0 |
76,220 | 2.61504 | 1.51078 | 1.16879 | 1.8058 | 76.99 | -0.2204 | 0.0118 | 0.2321 | 1,109.8754 | 0.157995 | -423.018724 | -423.009781 | -423.008837 | -423.051702 | 34.632 | CC1=CC2CC2(O)C1O | CC1=CC2CC2(O)C1O | true | CC1CC2CC2(C)C1C | C1=CC2CC2C1 | 126.155 | 32.8206 | 0.0582 | 2 | 2 |
22,419 | 3.62579 | 1.0783 | 0.95596 | 1.8014 | 79.69 | -0.2312 | 0.0009 | 0.2322 | 1,269.4326 | 0.158738 | -419.087705 | -419.078954 | -419.07801 | -419.121901 | 32.697 | CC(=NO)C12CN(C1)C2 | CC(=NO)C12CN(C1)C2 | true | CCC(C)C12CC(C1)C2 | C1C2CN1C2 | 126.159 | 33.7685 | 0.1521 | 3 | 1 |
49,866 | 3.04183 | 1.33776 | 0.99857 | 4.1439 | 71.27 | -0.2443 | -0.0341 | 0.2102 | 1,137.3295 | 0.124678 | -437.919049 | -437.911303 | -437.910359 | -437.952161 | 28.664 | O=CN1CC(=O)C2CC12 | O=CN1CC(=O)C2CC21 | false | CCC1CC(C)C2CC12 | O=C1CNC2CC12 | 125.127 | 29.672 | -0.584 | 2 | 0 |
101,462 | 2.95207 | 1.07543 | 0.87578 | 0.9965 | 87.76 | -0.2338 | 0.0262 | 0.26 | 1,421.2626 | 0.205255 | -388.297611 | -388.287698 | -388.286754 | -388.333159 | 36.392 | COC(C)C1CCC=C1 | COC(C)C1C=CCC1 | false | CCC(C)C1CCCC1 | C1=CCCC1 | 126.199 | 38.335 | 1.9875 | 1 | 0 |
11,015 | 4.31808 | 1.77809 | 1.50884 | 3.9447 | 61.18 | -0.2666 | -0.0058 | 0.2609 | 846.6625 | 0.120042 | -399.820875 | -399.813997 | -399.813053 | -399.851817 | 25.935 | CC12COC(=O)C1N2 | CC12COC(=O)C1N2 | true | CC1CCC2(C)CC12 | O=C1OCC2NC12 | 113.116 | 26.2877 | -0.7263 | 3 | 1 |
106,316 | 3.00774 | 1.21999 | 1.04136 | 0.6796 | 71.38 | -0.2339 | 0.0629 | 0.2968 | 1,208.5444 | 0.157717 | -460.110524 | -460.101377 | -460.100432 | -460.14428 | 34.493 | CC1OC2(CO)C(O)C12 | CC1OC2(CO)C(O)C12 | true | CCC12CC(C)C1C2C | C1OC2CC12 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
43,330 | 2.61246 | 1.8645 | 1.2379 | 5.0024 | 65.11 | -0.2495 | -0.1077 | 0.1418 | 946.4943 | 0.089192 | -456.568915 | -456.561915 | -456.560971 | -456.600743 | 26.114 | O=C1C=CC2OC2C1=O | O=C1C=CC2OC2C1=O | true | CC1CCC2CC2C1C | O=C1C=CC2OC2C1=O | 124.095 | 27.815 | -0.5382 | 3 | 0 |
114,950 | 3.98767 | 0.81444 | 0.75359 | 1.3974 | 88.38 | -0.2234 | 0.035 | 0.2584 | 1,614.7167 | 0.205796 | -388.309209 | -388.299239 | -388.298295 | -388.344646 | 36.851 | CCC1=CCC(CO)C1 | CCC1=CCC(CO)C1 | true | CCC1CCC(CC)C1 | C1=CCCC1 | 126.199 | 38.1838 | 1.7251 | 1 | 1 |
39,654 | 3.91289 | 1.01204 | 0.96989 | 1.5525 | 82.55 | -0.2309 | 0.0795 | 0.3104 | 1,318.5811 | 0.183811 | -387.028991 | -387.020968 | -387.020023 | -387.062252 | 31.19 | C1CC(C1)C1C2COC12 | C1CC(C2C3COC32)C1 | false | C1CC(C2C3CCC32)C1 | C1CC(C2C3COC32)C1 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
130,072 | 5.00039 | 0.84063 | 0.75809 | 2.6426 | 68.31 | -0.2318 | -0.014 | 0.2178 | 1,454.5575 | 0.125536 | -467.365337 | -467.356521 | -467.355577 | -467.399935 | 30.964 | NC1=NN(CCO)N=N1 | Nc1nnn(CCO)n1 | false | CCCC1CCC(C)C1 | c1nn[nH]n1 | 129.123 | 29.3152 | -1.7524 | 6 | 2 |
69,313 | 2.88762 | 1.32884 | 1.26329 | 1.5493 | 87.49 | -0.2263 | 0.0187 | 0.245 | 1,165.2484 | 0.193572 | -367.208661 | -367.19953 | -367.198586 | -367.241512 | 36.382 | CC12NC1C(C)(C)C=C2 | CC1(C)C=CC2(C)NC12 | false | CC1(C)CCC2(C)CC12 | C1=CC2NC2C1 | 123.199 | 38.2497 | 1.3129 | 1 | 1 |
98,259 | 2.98742 | 0.93009 | 0.8456 | 4.4919 | 80.12 | -0.2455 | 0.0243 | 0.2698 | 1,490.2996 | 0.191917 | -441.517243 | -441.506288 | -441.505344 | -441.553728 | 39.166 | CC(C)N(C)C(=O)CO | CC(C)N(C)C(=O)CO | true | CCC(C)C(C)C(C)C | 131.175 | 34.9918 | -0.1545 | 2 | 1 | |
2,887 | 6.33786 | 1.75862 | 1.47214 | 0.8513 | 69.64 | -0.2539 | 0.0599 | 0.3138 | 845.963 | 0.149373 | -272.569212 | -272.561967 | -272.561023 | -272.601994 | 26.623 | C#CC1CCCC1 | C#CC1CCCC1 | true | CCC1CCCC1 | C1CCCC1 | 94.157 | 30.791 | 1.8098 | 0 | 0 |
87,336 | 1.88412 | 1.36899 | 0.90153 | 3.6108 | 76.17 | -0.2493 | -0.0254 | 0.2238 | 1,306.1879 | 0.131034 | -421.779997 | -421.770147 | -421.769202 | -421.815554 | 34.78 | CC1OC1(CC=O)C#C | C#CC1(CC=O)OC1C | false | CCCC1(CC)CC1C | C1CO1 | 124.139 | 32.792 | 0.3661 | 2 | 0 |
124,647 | 4.33652 | 0.97672 | 0.87923 | 2.6595 | 75.06 | -0.2208 | 0.0002 | 0.221 | 1,350.7575 | 0.147732 | -435.266968 | -435.25821 | -435.257265 | -435.301042 | 32.15 | CC(C)OC1=CNN=N1 | CC(C)Oc1c[nH]nn1 | false | CC(C)CC1CCCC1 | c1c[nH]nn1 | 127.147 | 32.1467 | 0.5919 | 3 | 1 |
69,193 | 2.03384 | 1.73914 | 1.16748 | 4.6771 | 67.62 | -0.2665 | -0.0386 | 0.2279 | 1,040.5915 | 0.099662 | -436.679042 | -436.671036 | -436.670091 | -436.711792 | 29.544 | OC12CC1C(=O)C2C#N | N#CC1C(=O)C2CC12O | false | CCC1C(C)C2CC12C | O=C1CC2CC12 | 123.111 | 27.1668 | -0.54012 | 3 | 1 |
71,754 | 3.35639 | 1.83824 | 1.54351 | 1.8532 | 77.01 | -0.2359 | 0.0718 | 0.3077 | 915.7705 | 0.161512 | -385.837688 | -385.831204 | -385.830259 | -385.86808 | 27.849 | CC12CC3C4OC(C13)C24 | CC12CC3C4OC(C31)C42 | false | CC12CC3C4CC(C41)C32 | C1C2C3OC4C2C1C34 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
34,876 | 2.28928 | 1.75618 | 1.20986 | 1.6094 | 74.62 | -0.2435 | 0.0329 | 0.2764 | 1,035.3808 | 0.123042 | -400.633612 | -400.625795 | -400.62485 | -400.665956 | 30.221 | C#CC1C2OC2C11CN1 | C#CC1C2OC2C12CN2 | false | CCC1C2CC2C12CC2 | C1NC12CC1OC12 | 121.139 | 31.7177 | -0.6412 | 2 | 1 |
62,317 | 3.97946 | 1.30851 | 1.14866 | 1.6689 | 78.02 | -0.2382 | 0.0258 | 0.264 | 1,074.155 | 0.133266 | -384.563747 | -384.555555 | -384.554611 | -384.59622 | 32.046 | CC1(C#C)C2C3OC3C12 | C#CC1(C)C2C3OC3C21 | false | CCC1(C)C2C3CC3C21 | C1C2C1C1OC21 | 120.151 | 32.581 | 0.6529 | 1 | 0 |
117,534 | 2.19466 | 0.94708 | 0.78237 | 1.4324 | 80.9 | -0.2591 | 0.0414 | 0.3005 | 1,548.0427 | 0.179084 | -424.188026 | -424.176967 | -424.176023 | -424.224585 | 39.964 | CC(O)C(CCO)C#C | C#CC(CCO)C(C)O | false | CCCC(CC)C(C)C | 128.171 | 35.7066 | -0.001 | 2 | 2 | |
129,546 | 3.37041 | 1.21161 | 0.93481 | 2.6408 | 68.13 | -0.2585 | -0.0457 | 0.2127 | 1,173.3959 | 0.100074 | -432.792742 | -432.784529 | -432.783584 | -432.826218 | 29.795 | NC(C#C)C1=CON=N1 | C#CC(N)c1conn1 | false | CCC(C)C1CCCC1 | c1conn1 | 123.115 | 30.0594 | -0.2974 | 4 | 1 |
5,969 | 3.14465 | 1.26962 | 1.14197 | 1.3856 | 77.86 | -0.2493 | 0.048 | 0.2973 | 1,179.9419 | 0.172446 | -348.967549 | -348.95731 | -348.956366 | -349.003349 | 36.948 | CCOC(C)(C)C#C | C#CC(C)(C)OCC | false | CCCC(C)(C)CC | 112.172 | 34.538 | 1.4347 | 1 | 0 | |
53,795 | 2.83254 | 1.26401 | 1.00713 | 0.9413 | 73.97 | -0.248 | -0.0851 | 0.1628 | 1,220.6435 | 0.1447 | -439.094344 | -439.084534 | -439.08359 | -439.129882 | 34.668 | CC(=O)C(=O)C1(C)CN1 | CC(=O)C(=O)C1(C)CN1 | true | CC(C)C(C)C1(C)CC1 | C1CN1 | 127.143 | 32.0957 | -0.4936 | 3 | 1 |
32,537 | 2.61268 | 1.17391 | 0.81823 | 0.9712 | 74.99 | -0.193 | 0.0594 | 0.2525 | 1,353.0336 | 0.147384 | -439.102288 | -439.092632 | -439.091688 | -439.138594 | 34.066 | OCC1=CNC=C1CO | OCc1c[nH]cc1CO | false | CCC1CCCC1CC | c1cc[nH]c1 | 127.143 | 32.6383 | -0.0007 | 2 | 3 |
89,576 | 4.31307 | 0.99219 | 0.94244 | 1.4781 | 84.48 | -0.233 | 0.0229 | 0.2559 | 1,317.833 | 0.183568 | -387.09101 | -387.08265 | -387.081706 | -387.124017 | 33.146 | OC1CC2(C1)CCC=C2 | OC1CC2(C=CCC2)C1 | false | CC1CC2(CCCC2)C1 | C1=CC2(CC1)CCC2 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
58,562 | 2.0873 | 1.44235 | 1.17737 | 2.7926 | 81.44 | -0.2534 | 0.0688 | 0.3222 | 1,216.0945 | 0.203247 | -425.4186 | -425.408081 | -425.407137 | -425.453278 | 40.039 | CC(C)C1(O)CCC1O | CC(C)C1(O)CCC1O | true | CC(C)C1(C)CCC1C | C1CCC1 | 130.187 | 35.0286 | 0.5282 | 2 | 2 |
101,510 | 3.38031 | 0.68881 | 0.5931 | 1.9725 | 94.25 | -0.2375 | -0.0076 | 0.2299 | 1,866.7963 | 0.155191 | -385.831539 | -385.820816 | -385.819871 | -385.86811 | 37.84 | COC(C)CC#CC#C | C#CC#CCC(C)OC | false | CCCCCC(C)CC | 122.167 | 37.697 | 1.048 | 1 | 0 | |
125,378 | 2.90663 | 1.25612 | 0.97832 | 2.3232 | 79.56 | -0.2329 | 0.0239 | 0.2568 | 1,212.2808 | 0.1359 | -380.865701 | -380.8568 | -380.855856 | -380.899785 | 32.586 | CC1=CNN=C1CC#C | C#CCc1n[nH]cc1C | false | CCCC1CCCC1C | c1cn[nH]c1 | 120.155 | 35.8617 | 0.89382 | 1 | 1 |
25,268 | 3.15259 | 1.77671 | 1.15242 | 1.4421 | 72.49 | -0.2393 | -0.0362 | 0.2032 | 989.7891 | 0.116146 | -416.891339 | -416.884634 | -416.88369 | -416.922858 | 25.556 | O=C1CCC2=NC=CN12 | O=C1CCc2nccn21 | false | CC1CCC2CCCC12 | O=C1CCc2nccn21 | 122.127 | 31.1745 | 0.4695 | 3 | 0 |
2,850 | 3.93714 | 2.04339 | 1.49925 | 2.9278 | 59.33 | -0.2424 | -0.0177 | 0.2247 | 816.2708 | 0.123194 | -345.636611 | -345.629092 | -345.628148 | -345.668551 | 26.219 | COC1CC1C=O | COC1CC1C=O | true | CCC1CC1CC | C1CC1 | 100.117 | 24.968 | 0.2202 | 2 | 0 |
49,438 | 3.17737 | 1.46568 | 1.30772 | 3.8864 | 71.34 | -0.2402 | -0.0268 | 0.2134 | 1,001.802 | 0.136982 | -421.798725 | -421.791583 | -421.790639 | -421.83098 | 27.491 | O=CC1C2C3COC1C23 | O=CC1C2OCC3C1C32 | false | CCC1C2CCC3C1C23 | C1OC2CC3C1C23 | 124.139 | 29.764 | 0.0761 | 2 | 0 |
57,742 | 7.60153 | 0.46495 | 0.44673 | 1.6877 | 119.23 | -0.2306 | -0.0444 | 0.1862 | 2,397.996 | 0.133053 | -347.495128 | -347.484972 | -347.484028 | -347.530747 | 36.242 | CC(C)C#CC#CC#C | C#CC#CC#CC(C)C | false | CCCCCCC(C)C | 116.163 | 39.223 | 1.2824 | 0 | 0 | |
16,310 | 3.07026 | 1.92576 | 1.37629 | 3.0279 | 72.64 | -0.2365 | -0.0053 | 0.2311 | 948.2921 | 0.15335 | -347.805564 | -347.797654 | -347.79671 | -347.837966 | 29.657 | CCC12CC1CC2=O | CCC12CC1CC2=O | true | CCC12CC1CC2C | O=C1CC2CC12 | 110.156 | 30.455 | 1.3755 | 1 | 0 |
87,845 | 3.40137 | 1.3002 | 1.2166 | 1.5512 | 82.1 | -0.2403 | 0.0922 | 0.3325 | 1,134.9986 | 0.183847 | -387.057782 | -387.049942 | -387.048998 | -387.089849 | 31.831 | CC1CC11CC2CC1O2 | CC1CC12CC1CC2O1 | false | CC1CC12CC1CC2C1 | C1C2CC3(CC3)C1O2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
86,715 | 3.29411 | 1.23365 | 1.04612 | 4.016 | 72.42 | -0.2389 | -0.0228 | 0.2161 | 1,171.9512 | 0.14708 | -439.071354 | -439.062972 | -439.062028 | -439.104895 | 31.054 | CC1OC(C=O)C2NC12 | CC1OC(C=O)C2NC12 | true | CCC1CC(C)C2CC12 | C1OCC2NC12 | 127.143 | 31.1107 | -0.687 | 3 | 1 |
90,680 | 3.51162 | 1.07198 | 1.00623 | 2.4982 | 84.22 | -0.2298 | -0.01 | 0.2198 | 1,313.1417 | 0.181434 | -387.087578 | -387.078372 | -387.077428 | -387.121971 | 34.687 | CC1CC2C1C2C(C)=O | CC(=O)C1C2CC(C)C21 | false | CC(C)C1C2CC(C)C21 | C1CC2CC12 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
85,859 | 2.08423 | 1.52068 | 1.22138 | 1.5059 | 85.18 | -0.2509 | 0.0765 | 0.3274 | 1,185.9785 | 0.20418 | -388.273604 | -388.263874 | -388.26293 | -388.307413 | 38.284 | CC1(C)CC(O)C11CC1 | CC1(C)CC(O)C12CC2 | false | CC1CC(C)(C)C12CC2 | C1CC2(C1)CC2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
114,152 | 4.94576 | 0.9294 | 0.85722 | 4.261 | 78.77 | -0.265 | 0.0172 | 0.2822 | 1,352.1152 | 0.147437 | -401.927041 | -401.91842 | -401.917476 | -401.960594 | 31.771 | COC1CC2(CC12)C#N | COC1CC2(C#N)CC12 | false | CCC1CC2(CC)CC12 | C1CC2CC12 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
129,655 | 2.36419 | 1.90063 | 1.05682 | 3.7838 | 74.23 | -0.1988 | -0.0313 | 0.1676 | 1,052.7271 | 0.116193 | -450.174563 | -450.166831 | -450.165887 | -450.206402 | 30.119 | NC1=C(N)C(=O)NN=C1 | Nc1cn[nH]c(=O)c1N | false | CC1CCCC(C)C1C | O=c1cccn[nH]1 | 126.119 | 33.6825 | -1.0657 | 4 | 3 |
131,138 | 3.72518 | 1.2935 | 1.04426 | 2.5309 | 72.26 | -0.242 | -0.011 | 0.231 | 1,117.5608 | 0.124303 | -437.863271 | -437.855564 | -437.85462 | -437.895772 | 29.474 | OC1(CC1)C1=CC=NO1 | OC1(c2ccno2)CC1 | false | CC1(C2CCCC2)CC1 | c1cc(C2CC2)on1 | 125.127 | 29.6338 | 0.656 | 3 | 1 |
2,437 | 5.5898 | 2.87095 | 2.46761 | 2.2337 | 56.31 | -0.2192 | 0.0704 | 0.2896 | 579.2226 | 0.114563 | -324.485629 | -324.480142 | -324.479197 | -324.514423 | 22.186 | OC12CN3CC1C23 | OC12CN3CC1C32 | false | CC12CC3CC1C32 | C1C2C3CN1C23 | 97.117 | 23.8008 | -0.9549 | 2 | 1 |
70,323 | 2.98465 | 1.48226 | 1.21342 | 1.6196 | 73.38 | -0.2473 | 0.0755 | 0.3227 | 1,060.2502 | 0.160084 | -422.997292 | -422.989599 | -422.988654 | -423.02926 | 31.229 | OC12CC1CC1OC1C2 | OC12CC3OC3CC1C2 | false | CC12CC3CC3CC1C2 | C1C2CC3OC3CC12 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
52,664 | 3.60763 | 0.8244 | 0.69366 | 1.0471 | 80.57 | -0.2469 | 0.0216 | 0.2685 | 1,600.1627 | 0.130854 | -421.750667 | -421.739505 | -421.738561 | -421.789433 | 38.023 | CC#CC(O)C(O)C#C | C#CC(O)C(O)C#CC | false | CCCC(C)C(C)CC | 124.139 | 34.2966 | -0.6353 | 2 | 2 | |
18,744 | 3.17691 | 2.30594 | 1.59872 | 3.2438 | 65.51 | -0.2122 | 0.017 | 0.2292 | 815.9259 | 0.131534 | -379.905637 | -379.898525 | -379.897581 | -379.936924 | 26.733 | CN1CC2NC(=O)C12 | CN1CC2NC(=O)C21 | false | CC1CC2CC(C)C12 | O=C1NC2CNC12 | 112.132 | 28.3487 | -1.2012 | 2 | 1 |
76,106 | 2.31919 | 1.43787 | 1.10435 | 5.4055 | 74.29 | -0.2515 | 0.0316 | 0.2831 | 1,137.7174 | 0.135521 | -417.96379 | -417.955244 | -417.954299 | -417.997574 | 31.491 | OC1C(C#N)C1N1CC1 | N#CC1C(O)C1N1CC1 | false | CCC1C(C)C1C1CC1 | C1CC1N1CC1 | 124.143 | 30.4708 | -0.81512 | 3 | 1 |
83,690 | 2.94136 | 1.40539 | 1.1087 | 3.3775 | 73.87 | -0.2458 | 0.0185 | 0.2643 | 1,110.5564 | 0.147634 | -439.070905 | -439.062632 | -439.061688 | -439.104306 | 30.363 | CC1C2OCC2N1C=O | CC1C2OCC2N1C=O | true | CCC1C(C)C2CCC12 | C1OC2CNC12 | 127.143 | 30.893 | -0.3857 | 2 | 0 |
79,725 | 2.71725 | 1.76502 | 1.42861 | 4.7325 | 72.41 | -0.2277 | 0.0325 | 0.2602 | 958.0106 | 0.137074 | -417.963589 | -417.956031 | -417.955087 | -417.995669 | 28.893 | CN1C2C3NC3C2C1=O | CN1C(=O)C2C3NC3C21 | false | CC1C(C)C2C3CC3C12 | O=C1NC2C3NC3C12 | 124.143 | 30.7597 | -1.2028 | 2 | 1 |
19,578 | 3.42235 | 2.50831 | 2.04755 | 3.647 | 63.44 | -0.243 | -0.0113 | 0.2318 | 708.7985 | 0.121148 | -362.614446 | -362.608659 | -362.607715 | -362.644068 | 23.805 | O=C1C2NC1C1CC21 | O=C1C2NC1C1CC21 | true | CC1C2CC1C1CC21 | O=C1C2NC1C1CC21 | 109.128 | 27.3157 | -0.4544 | 2 | 1 |
21,271 | 7.19126 | 1.35628 | 1.15766 | 1.6151 | 60.33 | -0.2574 | 0.0032 | 0.2606 | 1,005.5553 | 0.106868 | -415.865407 | -415.857792 | -415.856848 | -415.897598 | 26.333 | COC1=NC(C)=NO1 | COc1nc(C)no1 | false | CCC1CCC(C)C1 | c1ncon1 | 114.104 | 25.587 | 0.38662 | 4 | 0 |
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