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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
121,843 | 3.83338 | 0.69366 | 0.68409 | 2.1675 | 86.58 | -0.2494 | 0.0711 | 0.3205 | 1,815.2197 | 0.225126 | -426.624017 | -426.611985 | -426.611041 | -426.661559 | 42.815 | CCOCC(C)(C)CO | CCOCC(C)(C)CO | true | CCCCC(C)(C)CC | 132.203 | 37.3598 | 1.0414 | 2 | 1 | |
99,162 | 3.38951 | 0.89088 | 0.78032 | 3.2549 | 79.76 | -0.2372 | -0.008 | 0.2293 | 1,541.5884 | 0.180813 | -424.233189 | -424.223222 | -424.222278 | -424.269633 | 34.97 | CCC(=O)CC1CCO1 | CCC(=O)CC1CCO1 | true | CCC(C)CC1CCC1 | C1COC1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
41,498 | 3.49976 | 1.77912 | 1.48569 | 2.3565 | 71.49 | -0.2177 | 0.0009 | 0.2186 | 897.4437 | 0.139615 | -417.936253 | -417.930054 | -417.929109 | -417.966512 | 26.002 | C1OC2=NC3CN(C3)C12 | C1OC2=NC3CN(C3)C12 | true | C1CC2C1CC1CC2C1 | C1OC2=NC3CN(C3)C12 | 124.143 | 32.536 | -0.5185 | 3 | 0 |
6,042 | 2.90848 | 1.47363 | 1.36728 | 2.5521 | 71.23 | -0.2385 | -0.0092 | 0.2292 | 1,056.657 | 0.172746 | -386.169842 | -386.159582 | -386.158638 | -386.205046 | 36.851 | CCC(C)(O)C(C)=O | CCC(C)(O)C(C)=O | true | CCC(C)(C)C(C)C | 116.16 | 31.5958 | 0.7364 | 2 | 1 | |
87,359 | 2.15409 | 1.33001 | 0.94756 | 2.5709 | 69.12 | -0.2579 | -0.0453 | 0.2126 | 1,229.683 | 0.120755 | -475.000513 | -474.991196 | -474.990252 | -475.035242 | 32.871 | OC1CC1(OC=N)C=O | N=COC1(C=O)CC1O | false | CCCC1(CC)CC1C | C1CC1 | 129.115 | 29.2875 | -0.68763 | 4 | 2 |
68,184 | 2.92601 | 1.35176 | 1.32567 | 0.6334 | 81.17 | -0.2254 | 0.0684 | 0.2938 | 1,112.9051 | 0.194607 | -404.319037 | -404.310384 | -404.30944 | -404.351393 | 35.515 | CC1(C)CC2(O)CN1C2 | CC1(C)CC2(O)CN1C2 | true | CC12CC(C1)C(C)(C)C2 | C1CN2CC1C2 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
31,257 | 1.99378 | 1.67623 | 0.95185 | 1.3252 | 72.88 | -0.1912 | 0.0046 | 0.1958 | 1,209.9882 | 0.136863 | -455.161378 | -455.152466 | -455.151521 | -455.195643 | 31.672 | CNC1=C(CO)OC=N1 | CNc1ncoc1CO | false | CCC1CCCC1CC | c1cocn1 | 128.131 | 31.9725 | 0.2086 | 4 | 2 |
31,715 | 4.81726 | 0.83709 | 0.76416 | 1.8289 | 79.46 | -0.2051 | 0.0403 | 0.2453 | 1,531.2762 | 0.159712 | -419.250498 | -419.240917 | -419.239973 | -419.286446 | 33.965 | CCC1=NC(CO)=CN1 | CCc1nc(CO)c[nH]1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 126.159 | 33.8885 | 0.4644 | 2 | 2 |
70,187 | 3.04643 | 1.32445 | 1.11551 | 3.8216 | 78.63 | -0.2303 | 0.0359 | 0.2662 | 1,154.5686 | 0.172788 | -403.187458 | -403.179142 | -403.178198 | -403.22013 | 32.758 | CC12CC1CC(=O)NC2 | CC12CNC(=O)CC1C2 | false | CC1CCC2(C)CC2C1 | O=C1CC2CC2CN1 | 125.171 | 33.8407 | 0.5325 | 1 | 1 |
103,339 | 3.47797 | 1.17702 | 1.05169 | 2.1264 | 83.48 | -0.227 | 0.0933 | 0.3203 | 1,261.0943 | 0.19341 | -404.274724 | -404.265688 | -404.264743 | -404.308119 | 35.685 | CCC1(O)C2CC1N2C | CCC1(O)C2CC1N2C | true | CCC1(C)C2CC1C2C | C1C2CC1N2 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
95,978 | 2.30341 | 1.5419 | 1.09516 | 5.2246 | 74.16 | -0.2394 | 0.0224 | 0.2618 | 1,155.1475 | 0.173001 | -440.334906 | -440.326312 | -440.325368 | -440.368705 | 32.578 | CC1CC[NH2+]C1C([O-])=O | CC1CC[NH2+]C1C(=O)[O-] | false | CC(C)C1CCCC1C | C1CC[NH2+]C1 | 129.159 | 29.3684 | -2.2919 | 2 | 1 |
33,792 | 3.51264 | 1.35142 | 1.17233 | 2.92 | 75.57 | -0.2586 | 0.024 | 0.2827 | 1,064.7287 | 0.150325 | -401.952007 | -401.944671 | -401.943726 | -401.983594 | 29.261 | N#CC12CC(C1)OCC2 | N#CC12CCOC(C1)C2 | false | CCC12CCCC(C1)C2 | C1CC2CC(C2)O1 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
78,052 | 2.70197 | 1.1465 | 1.05595 | 0.0661 | 93.58 | -0.2423 | 0.0899 | 0.3322 | 1,357.2216 | 0.227526 | -352.341296 | -352.331137 | -352.330193 | -352.375293 | 39.694 | CC1C2C(C1C)C2(C)C | CC1C(C)C2C1C2(C)C | false | CC1C(C)C2C1C2(C)C | C1CC2CC12 | 124.227 | 39.089 | 2.5444 | 0 | 0 |
116,417 | 2.21421 | 1.64447 | 1.20319 | 3.0678 | 70.28 | -0.2632 | 0.0166 | 0.2798 | 1,095.8242 | 0.148112 | -476.216625 | -476.20795 | -476.207006 | -476.250423 | 31.323 | COC1OCCOC1=N | COC1OCCOC1=N | true | CCC1CCCCC1C | N=C1COCCO1 | 131.131 | 30.4277 | -0.01703 | 4 | 1 |
41,761 | 2.48187 | 2.01655 | 1.53633 | 0.2623 | 85.31 | -0.2335 | 0.0343 | 0.2678 | 967.1623 | 0.187481 | -349.969647 | -349.962845 | -349.961901 | -350.000485 | 29.151 | C1CC2C=CCC3C1C23 | C1=CC2CCC3C(C1)C23 | false | C1CC2CCC3C(C1)C23 | C1=CC2CCC3C(C1)C23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
13,349 | 6.11509 | 1.08799 | 0.97454 | 2.4204 | 61.57 | -0.2518 | -0.0252 | 0.2266 | 1,143.5164 | 0.129827 | -420.878894 | -420.870913 | -420.869968 | -420.913276 | 26.97 | O=CCC1COCO1 | O=CCC1COCO1 | true | CCCC1CCCC1 | C1COCO1 | 116.116 | 26.373 | -0.0517 | 3 | 0 |
2,040 | 4.43951 | 2.51745 | 2.2454 | 0.6162 | 60.27 | -0.2287 | 0.0763 | 0.3049 | 665.9303 | 0.13635 | -325.728744 | -325.72194 | -325.720996 | -325.758796 | 26.681 | CC1(O)CC2NC12 | CC1(O)CC2NC21 | false | CC1(C)CC2CC21 | C1CC2NC12 | 99.133 | 25.9525 | -0.5185 | 2 | 2 |
123,446 | 5.34307 | 0.97272 | 0.85385 | 3.5888 | 73.5 | -0.2621 | 0.0064 | 0.2684 | 1,313.1775 | 0.139579 | -414.177395 | -414.169789 | -414.168844 | -414.210587 | 27.685 | C(C1CN1)N1C=NC=N1 | c1ncn(CC2CN2)n1 | false | C1CCC(CC2CC2)C1 | c1ncn(CC2CN2)n1 | 124.147 | 31.8127 | -0.7501 | 4 | 1 |
209 | 8.97547 | 3.51643 | 2.52657 | 1.6811 | 47.51 | -0.1864 | 0.05 | 0.2364 | 480.4033 | 0.086407 | -285.316421 | -285.311084 | -285.31014 | -285.344731 | 19.995 | OC1=CNC=C1 | Oc1cc[nH]c1 | false | CC1CCCC1 | c1cc[nH]c1 | 83.09 | 22.4575 | 0.7203 | 1 | 2 |
48,348 | 4.35229 | 0.75094 | 0.67371 | 1.8184 | 91.7 | -0.2409 | -0.0372 | 0.2037 | 1,600.5849 | 0.109559 | -383.436612 | -383.42754 | -383.426596 | -383.470895 | 32.771 | O=CC1(CC1)C#CC#C | C#CC#CC1(C=O)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 118.135 | 34.34 | 0.6021 | 1 | 0 |
54,663 | 3.37021 | 1.36521 | 1.04405 | 3.0008 | 74.25 | -0.2468 | -0.0637 | 0.1831 | 1,140.3669 | 0.135978 | -418.008135 | -417.999953 | -417.999009 | -418.041652 | 29.947 | CC(=O)C1=NCC2CN12 | CC(=O)C1=NCC2CN12 | true | CC(C)C1CCC2CC21 | C1=NCC2CN12 | 124.143 | 33.477 | -0.3283 | 3 | 0 |
70,031 | 3.40264 | 1.58201 | 1.38546 | 2.4055 | 66.98 | -0.2325 | 0.0674 | 0.2999 | 967.5348 | 0.136229 | -458.920162 | -458.912832 | -458.911888 | -458.951804 | 28.402 | CC12OC1C1OCOC21 | CC12OC1C1OCOC12 | false | CC12CC1C1CCCC12 | C1OC2C(O1)C1OC21 | 128.127 | 27.891 | -0.101 | 3 | 0 |
69,760 | 3.06791 | 1.51165 | 1.29317 | 2.7461 | 68.01 | -0.2357 | 0.0228 | 0.2585 | 987.7224 | 0.124635 | -437.854468 | -437.847112 | -437.846168 | -437.886032 | 29.332 | OC12CC1C1NC(=O)C21 | O=C1NC2C3CC3(O)C12 | false | CC1CC2C3CC3(C)C12 | O=C1NC2C3CC3C12 | 125.127 | 28.4775 | -1.1344 | 2 | 2 |
9,140 | 3.79068 | 0.87543 | 0.73757 | 2.4922 | 71.4 | -0.2515 | -0.0325 | 0.219 | 1,485.7008 | 0.127239 | -383.713029 | -383.703333 | -383.702389 | -383.749856 | 32.121 | CC(C=O)C#CCO | CC(C#CCO)C=O | false | CCCCC(C)CC | 112.128 | 30.0898 | -0.1829 | 2 | 1 | |
13,918 | 3.32087 | 1.90686 | 1.52776 | 2.5983 | 72.14 | -0.2329 | -0.0193 | 0.2136 | 897.6033 | 0.153781 | -347.805329 | -347.797695 | -347.796751 | -347.838268 | 28.501 | O=C1CCC11CCC1 | O=C1CCC12CCC2 | false | CC1CCC12CCC2 | O=C1CCC12CCC2 | 110.156 | 30.525 | 1.5196 | 1 | 0 |
100,321 | 2.1466 | 1.33414 | 1.11339 | 1.3086 | 77.5 | -0.2416 | 0.0632 | 0.3047 | 1,235.6688 | 0.192663 | -441.43763 | -441.42733 | -441.426386 | -441.47266 | 38.277 | COC(C)(CO)C1CN1 | COC(C)(CO)C1CN1 | true | CCC(C)(CC)C1CC1 | C1CN1 | 131.175 | 34.2905 | -0.6444 | 3 | 2 |
116,922 | 4.53873 | 0.57222 | 0.53719 | 1.0189 | 86.99 | -0.2214 | 0.0387 | 0.2601 | 2,061.0918 | 0.168895 | -403.082246 | -403.071751 | -403.070807 | -403.119892 | 36.529 | CN1CC1C#CCCO | CN1CC1C#CCCO | true | CCCCCC1CC1C | C1CN1 | 125.171 | 35.8968 | -0.3138 | 2 | 1 |
127,377 | 3.86398 | 1.10062 | 1.08998 | 3.9633 | 74.93 | -0.2422 | -0.009 | 0.2333 | 1,164.747 | 0.137666 | -414.15005 | -414.142094 | -414.14115 | -414.18401 | 29.199 | CN1CC1C1=CN=NN1 | CN1CC1c1cnn[nH]1 | false | CC1CC1C1CCCC1 | c1nn[nH]c1C1CN1 | 124.147 | 31.7537 | -0.2088 | 3 | 1 |
7,778 | 3.1431 | 1.87494 | 1.24431 | 1.9314 | 73.38 | -0.2375 | 0.0347 | 0.2722 | 1,012.412 | 0.165971 | -365.099992 | -365.091818 | -365.090874 | -365.132357 | 30.585 | CC1CCN=C(C)O1 | CC1=NCCC(C)O1 | false | CC1CCCC(C)C1 | C1=NCCCO1 | 113.16 | 33.14 | 1.2136 | 2 | 0 |
107,584 | 2.70029 | 1.5783 | 1.14147 | 4.846 | 71.64 | -0.2475 | 0.0045 | 0.252 | 1,095.5142 | 0.148543 | -439.107288 | -439.09909 | -439.098146 | -439.140092 | 30.872 | CCC12NC1COC2=O | CCC12NC1COC2=O | true | CCC12CC1CCC2C | O=C1OCC2NC12 | 127.143 | 30.9047 | -0.3362 | 3 | 1 |
69,542 | 2.97566 | 1.55266 | 1.3911 | 2.1637 | 74.33 | -0.2429 | 0.0773 | 0.3202 | 997.286 | 0.159951 | -422.979767 | -422.972211 | -422.971266 | -423.010997 | 31.998 | OC12CC1C1(O)CC2C1 | OC12CC(C1)C1(O)CC21 | false | CC12CC(C1)C1(C)CC21 | C1C2CC1C1CC21 | 126.155 | 30.7306 | -0.1079 | 2 | 2 |
75,756 | 2.71593 | 1.25115 | 1.12708 | 2.7534 | 70.06 | -0.2717 | -0.052 | 0.2197 | 1,120.5524 | 0.121828 | -437.903058 | -437.893883 | -437.892939 | -437.936932 | 33.052 | CC1(CC(=O)C1O)C#N | CC1(C#N)CC(=O)C1O | false | CCC1(C)CC(C)C1C | O=C1CCC1 | 125.127 | 29.3508 | -0.15002 | 3 | 1 |
70,156 | 2.36664 | 1.71738 | 1.25695 | 1.3046 | 83.46 | -0.231 | 0.0186 | 0.2496 | 1,081.1634 | 0.184113 | -387.086732 | -387.078528 | -387.077584 | -387.118812 | 33.531 | OC12CC1C=CCCC2 | OC12CCCC=CC1C2 | false | CC12CCCCCC1C2 | C1=CC2CC2CCC1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
105,557 | 1.98085 | 1.54303 | 1.28814 | 4.3848 | 68.91 | -0.2938 | -0.0228 | 0.271 | 1,081.4138 | 0.123642 | -437.923767 | -437.914996 | -437.914052 | -437.957517 | 31.083 | CCC1(COC1=O)C#N | CCC1(C#N)COC1=O | false | CCC1(CC)CCC1C | O=C1CCO1 | 125.127 | 29.296 | 0.46318 | 3 | 0 |
92,110 | 2.72667 | 1.59766 | 1.35237 | 1.6679 | 81.66 | -0.2329 | 0.0916 | 0.3245 | 1,065.6363 | 0.183286 | -387.074983 | -387.066922 | -387.065978 | -387.107023 | 32.543 | CC1OC2CC3(C)C2C13 | CC1OC2CC3(C)C1C23 | false | CC1CC2CC3(C)C1C23 | C1OC2CC3C1C23 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
83,708 | 2.4508 | 1.68319 | 1.22637 | 3.1573 | 74.11 | -0.239 | -0.0194 | 0.2196 | 1,062.9397 | 0.159705 | -423.043536 | -423.035381 | -423.034437 | -423.076692 | 30.829 | CC1C2COC2CC1=O | CC1C(=O)CC2OCC21 | false | CC1CC2CCC2C1C | O=C1CC2COC2C1 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
55,270 | 3.38657 | 1.1465 | 0.90212 | 6.6279 | 70.69 | -0.2372 | 0.0116 | 0.2489 | 1,247.7107 | 0.137788 | -455.213034 | -455.204687 | -455.203743 | -455.246628 | 31.159 | NC1=[NH+]C(CC1)C([O-])=O | NC1=[NH+]C(C(=O)[O-])CC1 | false | CC1CCC(C(C)C)C1 | C1=[NH+]CCC1 | 128.131 | 28.1861 | -3.6635 | 3 | 2 |
26,520 | 3.93038 | 1.54183 | 1.28084 | 3.1585 | 71.01 | -0.2217 | -0.0028 | 0.2189 | 956.4467 | 0.114487 | -416.765751 | -416.759075 | -416.758131 | -416.796598 | 26.758 | OC12CC1N1C=CN=C21 | OC12CC1n1ccnc12 | false | CC12CC1C1CCCC12 | c1cn2c(n1)C1CC12 | 122.127 | 29.7778 | 0.0291 | 3 | 1 |
35,937 | 2.23481 | 1.46964 | 1.23969 | 3.9873 | 83.3 | -0.2501 | 0.0069 | 0.257 | 1,130.1441 | 0.173502 | -366.045178 | -366.036793 | -366.035849 | -366.078277 | 32.126 | N#CC1CCCC=CC1 | N#CC1CC=CCCC1 | false | CCC1CCCCCC1 | C1=CCCCCC1 | 121.183 | 36.711 | 2.25638 | 1 | 0 |
5,320 | 4.39183 | 1.5115 | 1.217 | 1.1935 | 69.03 | -0.2391 | 0.0074 | 0.2465 | 1,004.4381 | 0.142876 | -363.904058 | -363.896356 | -363.895412 | -363.936357 | 28.396 | CC(C)C1=COC=N1 | CC(C)c1cocn1 | false | CC(C)C1CCCC1 | c1cocn1 | 111.144 | 30.592 | 1.798 | 2 | 0 |
112,807 | 2.43066 | 1.08543 | 0.92605 | 0.7815 | 81.92 | -0.2497 | 0.0694 | 0.3191 | 1,402.2689 | 0.204529 | -425.409399 | -425.398959 | -425.398015 | -425.444772 | 38.599 | CCC1C(O)CC1CO | CCC1C(O)CC1CO | true | CCC1CC(C)C1CC | C1CCC1 | 130.187 | 34.9806 | 0.3857 | 2 | 2 |
15,381 | 3.7211 | 1.07187 | 0.90064 | 1.6189 | 78.71 | -0.2443 | 0.0379 | 0.2821 | 1,324.3149 | 0.16408 | -327.871583 | -327.862526 | -327.861582 | -327.905684 | 33.034 | CCCC1NC1C#C | C#CC1NC1CCC | false | CCCC1CC1CC | C1CN1 | 109.172 | 34.4527 | 0.7601 | 1 | 1 |
55,807 | 4.50303 | 0.92437 | 0.83837 | 4.8241 | 70.51 | -0.2457 | 0.0502 | 0.2959 | 1,355.2668 | 0.136308 | -455.104782 | -455.09652 | -455.095576 | -455.138859 | 31.153 | NC(=O)NC1C2CC1O2 | NC(=O)NC1C2CC1O2 | true | CC(C)CC1C2CC1C2 | C1C2CC1O2 | 128.131 | 29.7851 | -0.8056 | 2 | 2 |
54,835 | 2.60065 | 1.44505 | 1.11137 | 3.1327 | 72.64 | -0.2325 | 0.029 | 0.2615 | 1,127.7055 | 0.147479 | -439.078605 | -439.070015 | -439.069071 | -439.111967 | 32.553 | CC12COC1C2C(N)=O | CC12COC1C2C(N)=O | true | CC(C)C1C2CCC21C | C1OC2CC12 | 127.143 | 30.5314 | -0.4934 | 2 | 1 |
126,093 | 3.13431 | 1.29988 | 0.96275 | 2.4703 | 76.25 | -0.2423 | -0.0719 | 0.1705 | 1,163.2102 | 0.111538 | -453.942786 | -453.934392 | -453.933447 | -453.976315 | 29.655 | CC1OCC2=C1ON=N2 | CC1OCc2nnoc21 | false | CC1CCC2CCCC12 | C1OCc2onnc21 | 126.115 | 27.502 | 0.6608 | 4 | 0 |
20,256 | 3.57726 | 3.04313 | 2.39031 | 1.5607 | 69.37 | -0.2191 | 0.0856 | 0.3047 | 665.1909 | 0.146413 | -326.672284 | -326.667101 | -326.666157 | -326.701129 | 22.737 | C1C2CC3C4C3N2C14 | C1C2C3C4CC1N4C23 | false | C1C2CC3C4C1C2C34 | C1C2C3C4CC1N4C23 | 107.156 | 29.417 | 0.4612 | 1 | 0 |
105,910 | 2.16837 | 1.86593 | 1.23479 | 1.6841 | 79.48 | -0.2393 | 0.0866 | 0.3259 | 1,092.205 | 0.169995 | -403.047482 | -403.038892 | -403.037948 | -403.080699 | 32.533 | COC12C(C)N3C1CC23 | COC12C(C)N3C1CC32 | false | CCC12C(C)C3C1CC32 | C1C2C3CN2C13 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
59,108 | 1.98867 | 1.34592 | 0.99006 | 0.0473 | 95.42 | -0.2732 | 0.0718 | 0.345 | 1,399.9867 | 0.250908 | -353.560198 | -353.549199 | -353.548254 | -353.595433 | 41.904 | CC(C)C1C(C)CC1C | CC(C)C1C(C)CC1C | true | CC(C)C1C(C)CC1C | C1CCC1 | 126.243 | 41.273 | 2.9345 | 0 | 0 |
54,570 | 3.54725 | 1.35138 | 1.13506 | 2.7855 | 80.37 | -0.2358 | -0.0093 | 0.2265 | 1,118.9641 | 0.159077 | -385.865695 | -385.857644 | -385.8567 | -385.898712 | 31.005 | CC(=O)C12CC3CC1C23 | CC(=O)C12CC3CC1C32 | false | CC(C)C12CC3CC1C32 | C1C2CC3C1C23 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
52,422 | 5.53563 | 0.5027 | 0.48072 | 4.2238 | 81.27 | -0.2759 | 0.0102 | 0.2861 | 2,244.2148 | 0.181223 | -424.237604 | -424.22759 | -424.226646 | -424.274651 | 34.977 | O=COCCCC1CC1 | O=COCCCC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 128.171 | 33.974 | 1.3496 | 2 | 0 |
76,067 | 2.15989 | 1.35713 | 1.13866 | 2.7346 | 83.63 | -0.2368 | -0.0167 | 0.2201 | 1,209.203 | 0.155866 | -385.869994 | -385.85999 | -385.859046 | -385.90507 | 36.39 | CC1C(C#C)C1C(C)=O | C#CC1C(C)C1C(C)=O | false | CCC1C(C)C1C(C)C | C1CC1 | 122.167 | 35.658 | 1.0907 | 1 | 0 |
31,990 | 6.27738 | 0.83644 | 0.74821 | 3.3798 | 72.8 | -0.1929 | 0.0454 | 0.2383 | 1,481.9035 | 0.136092 | -455.166588 | -455.157291 | -455.156347 | -455.201531 | 32.367 | COC1=NC=C(CO)N1 | COc1ncc(CO)[nH]1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 128.131 | 31.0625 | -0.0894 | 3 | 2 |
64,152 | 2.88095 | 1.32611 | 1.21884 | 3.3298 | 71.49 | -0.236 | -0.0122 | 0.2237 | 1,110.5528 | 0.156861 | -460.174492 | -460.165184 | -460.16424 | -460.208764 | 34.146 | CC1(O)COC(C1)C=O | CC1(O)COC(C=O)C1 | false | CCC1CCC(C)(C)C1 | C1CCOC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
25,335 | 4.14995 | 1.18301 | 0.92058 | 2.0962 | 65.93 | -0.2693 | -0.1083 | 0.161 | 1,136.2177 | 0.077731 | -472.670311 | -472.663182 | -472.662238 | -472.702569 | 25.33 | O=CC1=CC(=O)N=CO1 | O=Cc1cc(=O)nco1 | false | CCC1CCCC(C)C1 | O=c1ccocn1 | 125.083 | 28.1605 | -0.1527 | 4 | 0 |
75,073 | 2.16018 | 1.65814 | 1.06403 | 2.4733 | 75.62 | -0.2436 | -0.0431 | 0.2005 | 1,134.0325 | 0.133821 | -421.873629 | -421.864892 | -421.863948 | -421.907574 | 31.594 | CC1=CCC(=O)C1C=O | CC1=CCC(=O)C1C=O | true | CCC1C(C)CCC1C | O=C1CC=CC1 | 124.139 | 32.935 | 0.7206 | 2 | 0 |
81,520 | 3.74408 | 1.26356 | 1.06744 | 1.8667 | 75.11 | -0.2485 | 0.035 | 0.2834 | 1,116.8353 | 0.134079 | -421.727246 | -421.718777 | -421.717833 | -421.759663 | 33.379 | OC1C2CC1C2(O)C#C | C#CC1(O)C2CC1C2O | false | CCC1(C)C2CC1C2C | C1C2CC1C2 | 124.139 | 31.3866 | -0.6387 | 2 | 2 |
124,679 | 3.86964 | 1.02759 | 0.98258 | 4.318 | 70.04 | -0.2586 | -0.0575 | 0.201 | 1,218.5863 | 0.12398 | -434.083847 | -434.0754 | -434.074455 | -434.118308 | 29.428 | CC(C=O)N1C=NN=C1 | CC(C=O)n1cnnc1 | false | CCC(C)C1CCCC1 | c1nnc[nH]1 | 125.131 | 30.797 | 0.038 | 4 | 0 |
55,566 | 4.09005 | 0.87451 | 0.72686 | 4.6664 | 73.27 | -0.2739 | -0.0292 | 0.2447 | 1,480.8855 | 0.123173 | -434.126927 | -434.117294 | -434.11635 | -434.162957 | 32.918 | CC(=O)NC(=N)CC#N | CC(=O)NC(=N)CC#N | true | CCCC(C)CC(C)C | 125.131 | 31.7734 | 0.01345 | 3 | 2 | |
53,348 | 3.84063 | 0.83469 | 0.75771 | 1.7118 | 82.84 | -0.2426 | 0.0255 | 0.2681 | 1,569.0373 | 0.146356 | -401.951744 | -401.94202 | -401.941075 | -401.988997 | 33.228 | CC#CC1CN=C(C)O1 | CC#CC1CN=C(C)O1 | true | CCCC1CCC(C)C1 | C1=NCCO1 | 123.155 | 36.299 | 0.8269 | 2 | 0 |
121,447 | 2.4565 | 0.82108 | 0.65068 | 1.4188 | 82.65 | -0.2427 | 0.0246 | 0.2673 | 1,790.2836 | 0.191788 | -441.48352 | -441.472238 | -441.471294 | -441.521708 | 38.94 | CCCN=C(CO)OC | CCCN=C(CO)OC | true | CCCCC(CC)CC | 131.175 | 36.6878 | 0.4336 | 3 | 1 | |
73,336 | 2.40992 | 1.90708 | 1.55422 | 2.754 | 75.15 | -0.2382 | -0.0141 | 0.2241 | 947.5832 | 0.148796 | -401.94884 | -401.941299 | -401.940355 | -401.980566 | 29.642 | CC12CCC3C(N13)C2=O | CC12CCC3C(C1=O)N32 | false | CC1C2C3CCC1(C)C32 | O=C1C2CCC3C1N23 | 123.155 | 32.061 | 0.1744 | 2 | 0 |
110,879 | 2.29344 | 1.39751 | 1.16847 | 1.3393 | 81.23 | -0.2138 | 0.0686 | 0.2824 | 1,198.8407 | 0.195268 | -404.328543 | -404.31951 | -404.318565 | -404.362346 | 34.726 | CCC1C2CC(O)CN12 | CCC1C2CC(O)CN12 | true | CCC1C2CC(C)CC12 | C1CC2CN2C1 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
57,406 | 2.73221 | 1.23113 | 1.22384 | 1.5905 | 88.11 | -0.2215 | 0.0736 | 0.2951 | 1,225.4478 | 0.217013 | -368.363614 | -368.354111 | -368.353166 | -368.397132 | 37.741 | CC(C)(C)C1C2CCN12 | CC(C)(C)C1C2CCN21 | false | CC(C)(C)C1C2CCC21 | C1CN2CC12 | 125.215 | 38.354 | 1.489 | 1 | 0 |
111,980 | 2.22861 | 1.54606 | 1.26941 | 3.0855 | 72.71 | -0.2502 | -0.0104 | 0.2398 | 1,095.4044 | 0.159163 | -460.151631 | -460.142734 | -460.14179 | -460.185074 | 33.66 | COC1C=CC(O)C1O | COC1C=CC(O)C1O | true | CCC1CCC(C)C1C | C1=CCCC1 | 130.143 | 31.9506 | -0.707 | 3 | 2 |
94,642 | 3.22935 | 0.90831 | 0.79373 | 2.3524 | 78.22 | -0.2513 | 0.0244 | 0.2756 | 1,470.4399 | 0.157001 | -422.961644 | -422.952199 | -422.951255 | -422.99668 | 34.771 | OC1CCC1OCC#C | C#CCOC1CCC1O | false | CCCCC1CCC1C | C1CCC1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
116,250 | 1.96877 | 1.53788 | 0.98071 | 4.6971 | 79.11 | -0.2264 | 0.0329 | 0.2594 | 1,255.6706 | 0.172814 | -399.328532 | -399.319249 | -399.318305 | -399.363111 | 33.916 | CNC1CCNC1C#N | CNC1CCNC1C#N | true | CCC1CCCC1CC | C1CCNC1 | 125.175 | 34.8684 | -0.54012 | 3 | 2 |
9,497 | 2.92389 | 1.7026 | 1.53551 | 5.0997 | 65.09 | -0.2566 | 0.0183 | 0.2749 | 903.1207 | 0.130507 | -379.911629 | -379.903475 | -379.902531 | -379.943822 | 30.499 | NC1(CCC1O)C#N | N#CC1(N)CCC1O | false | CCC1(C)CCC1C | C1CCC1 | 112.132 | 27.7722 | -0.63782 | 3 | 2 |
87,858 | 3.1368 | 1.29946 | 1.18762 | 1.2753 | 81.65 | -0.2293 | 0.0763 | 0.3056 | 1,148.4553 | 0.184395 | -383.231409 | -383.22327 | -383.222326 | -383.263884 | 32.442 | CC1NC11CC2CN2C1 | CC1NC12CC1CN1C2 | false | CC1CC12CC1CC1C2 | C1C2CC3(CN3)CN12 | 124.187 | 35.3067 | -0.1952 | 2 | 1 |
27,833 | 2.07175 | 1.78623 | 0.95981 | 3.4142 | 76.49 | -0.1871 | -0.0106 | 0.1765 | 1,146.3512 | 0.113458 | -453.991392 | -453.983455 | -453.982511 | -454.023523 | 31.214 | NC1=CC(=N)OC(O)=C1 | N=c1cc(N)cc(O)o1 | false | CC1CC(C)CC(C)C1 | N=c1cccco1 | 126.115 | 30.6399 | 0.04687 | 4 | 3 |
49,706 | 3.08967 | 1.48346 | 1.46361 | 2.3169 | 78.47 | -0.2384 | -0.0256 | 0.2129 | 990.3892 | 0.161418 | -385.907623 | -385.900311 | -385.899367 | -385.939421 | 29.244 | O=CC1C2CCC1C=C2 | O=CC1C2C=CC1CC2 | false | CCC1C2CCC1CC2 | C1=CC2CCC1C2 | 122.167 | 34.908 | 1.3975 | 1 | 0 |
14,434 | 4.37507 | 2.17542 | 1.82395 | 1.7115 | 71.71 | -0.2085 | 0.005 | 0.2136 | 776.5164 | 0.143961 | -326.692281 | -326.68589 | -326.684945 | -326.722306 | 26.091 | CC12CC3C=CC1N23 | CC12CC3C=CC1N32 | false | CC12CC3CCC1C32 | C1=CC2C3CC1N23 | 107.156 | 31.577 | 0.7714 | 1 | 0 |
36,343 | 5.09491 | 0.82375 | 0.7816 | 2.1153 | 82.4 | -0.2563 | 0.0516 | 0.3078 | 1,496.7049 | 0.157194 | -385.827563 | -385.818547 | -385.817602 | -385.86194 | 33.711 | C#CCC1OC11CCC1 | C#CCC1OC12CCC2 | false | CCCC1CC12CCC2 | C1CC2(C1)CO2 | 122.167 | 34.905 | 1.3312 | 1 | 0 |
10,976 | 2.7344 | 2.37827 | 1.94714 | 1.4335 | 71.72 | -0.2344 | 0.0035 | 0.2379 | 806.9722 | 0.154543 | -347.777414 | -347.770366 | -347.769422 | -347.808013 | 28.901 | CC12CC(C=C1)C2O | CC12C=CC(C1)C2O | false | CC1C2CCC1(C)C2 | C1=CC2CC1C2 | 110.156 | 31.3608 | 0.9433 | 1 | 1 |
13,925 | 3.41989 | 1.92547 | 1.54621 | 3.4403 | 68.84 | -0.2417 | 0.0365 | 0.2782 | 870.5052 | 0.14332 | -363.87468 | -363.867211 | -363.866267 | -363.906673 | 27.698 | O=C1NCC11CCC1 | O=C1NCC12CCC2 | false | CC1CCC12CCC2 | O=C1NCC12CCC2 | 111.144 | 29.2937 | 0.2865 | 1 | 1 |
124,025 | 4.51261 | 1.33383 | 1.11444 | 2.4631 | 73.23 | -0.2438 | 0.0145 | 0.2583 | 1,047.7272 | 0.114697 | -416.759355 | -416.752589 | -416.751645 | -416.790809 | 25.856 | C1OC11CN2N=CC=C12 | c1cc2n(n1)CC21CO1 | false | C1CC2CC3(CC3)C2C1 | c1cc2n(n1)CC21CO1 | 122.127 | 29.857 | 0.1222 | 3 | 0 |
102,267 | 2.17927 | 1.16047 | 0.79112 | 6.608 | 74.72 | -0.242 | 0.026 | 0.2681 | 1,397.6084 | 0.146831 | -439.084422 | -439.074841 | -439.073897 | -439.119454 | 34.794 | [NH3+]CC(CC([O-])=O)C#C | C#CC(C[NH3+])CC(=O)[O-] | false | CCC(CC)CC(C)C | 127.143 | 29.7021 | -2.3823 | 2 | 1 | |
70,994 | 2.98945 | 1.53981 | 1.38353 | 2.0493 | 82.74 | -0.2335 | 0.0604 | 0.2938 | 1,043.8423 | 0.183825 | -386.989383 | -386.981846 | -386.980902 | -387.020649 | 31.849 | CC12CC3(CC1)OCC23 | CC12CCC3(C1)OCC23 | false | CC12CCC3(CCC13)C2 | C1CC23CC1C2CO3 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
10,474 | 3.35865 | 1.27252 | 1.00095 | 4.4186 | 75.87 | -0.2502 | 0.0149 | 0.2652 | 1,176.1277 | 0.117383 | -325.505 | -325.496337 | -325.495393 | -325.539897 | 29.883 | CC#CC1(CC1)C#N | CC#CC1(C#N)CC1 | false | CCCC1(CC)CC1 | C1CC1 | 105.14 | 30.73 | 1.31348 | 1 | 0 |
110,052 | 2.03965 | 1.50978 | 0.99086 | 1.8742 | 81.55 | -0.2385 | 0.0732 | 0.3117 | 1,284.3251 | 0.205426 | -425.431519 | -425.421463 | -425.420519 | -425.466337 | 37.419 | CC1COC(C)C1CO | CC1COC(C)C1CO | true | CCC1C(C)CCC1C | C1CCOC1 | 130.187 | 35.1538 | 0.6497 | 2 | 1 |
36,917 | 4.28489 | 0.85518 | 0.75606 | 0.2175 | 91.75 | -0.2321 | 0.0301 | 0.2622 | 1,577.0035 | 0.207218 | -351.157091 | -351.148194 | -351.14725 | -351.191535 | 34.13 | C(C1CC1)C1CCC=C1 | C1=CC(CC2CC2)CC1 | false | C1CCC(CC2CC2)C1 | C1=CC(CC2CC2)CC1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
81,386 | 2.46891 | 1.64643 | 1.31387 | 2.4733 | 70.33 | -0.2368 | 0.0689 | 0.3057 | 1,027.9362 | 0.160299 | -460.133057 | -460.125057 | -460.124113 | -460.165072 | 31.904 | OC1C2CC1C(O)CO2 | OC1COC2CC1C2O | false | CC1CCC2CC1C2C | C1CC2CC(C2)O1 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
62,733 | 2.45578 | 1.53067 | 1.26774 | 2.6857 | 76.33 | -0.2215 | 0.0088 | 0.2303 | 1,084.6616 | 0.158553 | -419.201768 | -419.192531 | -419.191587 | -419.234958 | 35.286 | CC1(C)C2NC(=O)C12N | CC1(C)C2NC(=O)C21N | false | CC1CC2C(C)(C)C12C | O=C1NC2CC12 | 126.159 | 32.6301 | -0.7779 | 2 | 2 |
114,147 | 4.31364 | 0.94562 | 0.85235 | 4.024 | 82.28 | -0.2363 | 0.0078 | 0.2441 | 1,386.4211 | 0.159732 | -382.0439 | -382.035155 | -382.034211 | -382.077498 | 32.904 | CCC1NC2(CC12)C#N | CCC1NC2(C#N)CC12 | false | CCC1CC2(CC)CC12 | C1NC2CC12 | 122.171 | 33.6657 | 0.65048 | 2 | 1 |
103,986 | 2.53632 | 1.31264 | 1.20419 | 2.9286 | 82.19 | -0.22 | 0.0727 | 0.2928 | 1,181.4643 | 0.192904 | -404.306483 | -404.29676 | -404.295816 | -404.340232 | 37.356 | CC12NC1CC2(C)CO | CC1(CO)CC2NC21C | false | CCC1(C)CC2CC21C | C1CC2NC12 | 127.187 | 35.1385 | 0.1192 | 2 | 2 |
83,038 | 2.41128 | 1.62682 | 1.10215 | 3.471 | 79.83 | -0.2329 | -0.0518 | 0.1811 | 1,123.3961 | 0.148412 | -401.958279 | -401.950322 | -401.949378 | -401.990668 | 30.611 | CC1C2N1CC=CC2=O | CC1C2C(=O)C=CCN12 | false | CC1CCCC2C(C)C12 | O=C1C=CCN2CC12 | 123.155 | 34.103 | 0.198 | 2 | 0 |
75,510 | 2.25846 | 1.92831 | 1.13944 | 1.7057 | 77.63 | -0.2449 | 0.0108 | 0.2558 | 1,089.5385 | 0.159978 | -423.011942 | -423.003896 | -423.002952 | -423.044671 | 30.582 | CC1=CCOC2COC12 | CC1=CCOC2COC12 | true | CC1CCCC2CCC12 | C1=CC2OCC2OC1 | 126.155 | 33.237 | 0.7303 | 2 | 0 |
18,890 | 4.40431 | 2.35316 | 1.98713 | 1.6807 | 69.69 | -0.2196 | 0.0767 | 0.2964 | 735.7194 | 0.144053 | -326.6756 | -326.669532 | -326.668588 | -326.705261 | 25.325 | CC12CC3C4C3N1C24 | CC12CC3C4C3N1C42 | false | CC12CC3C4C3C1C42 | C1C2C3C2N2C1C32 | 107.156 | 29.417 | 0.4612 | 1 | 0 |
94,497 | 3.42931 | 0.83975 | 0.7488 | 4.8585 | 84.19 | -0.2737 | -0.045 | 0.2287 | 1,490.8338 | 0.12426 | -400.725167 | -400.716511 | -400.715566 | -400.759239 | 31.471 | OC1CCC1C#CC#N | N#CC#CC1CCC1O | false | CCCCC1CCC1C | C1CCC1 | 121.139 | 32.1198 | 0.28428 | 2 | 1 |
88,912 | 3.39874 | 0.91116 | 0.86989 | 3.0186 | 80.35 | -0.2476 | -0.0423 | 0.2053 | 1,396.8941 | 0.147357 | -398.131029 | -398.121544 | -398.1206 | -398.166062 | 34.149 | CC1CC1NC(=N)C#N | CC1CC1NC(=N)C#N | true | CCC(C)CC1CC1C | C1CC1 | 123.159 | 34.0444 | 0.48525 | 2 | 2 |
124,817 | 4.50742 | 0.94751 | 0.81357 | 6.3444 | 74.12 | -0.243 | 0.0118 | 0.2548 | 1,389.084 | 0.148658 | -435.273541 | -435.264911 | -435.263967 | -435.307249 | 31.865 | CC(O)CC1=CN=NN1 | CC(O)Cc1cnn[nH]1 | false | CC(C)CC1CCCC1 | c1c[nH]nn1 | 127.147 | 31.7675 | -0.272 | 3 | 2 |
61,738 | 3.79853 | 0.82194 | 0.72337 | 3.6685 | 76.96 | -0.2555 | -0.0685 | 0.187 | 1,511.2374 | 0.131144 | -421.815354 | -421.805131 | -421.804187 | -421.852164 | 34.993 | CC(CC=O)C(=O)C#C | C#CC(=O)C(C)CC=O | false | CCCC(C)C(C)CC | 124.139 | 33.685 | 0.4138 | 2 | 0 | |
24,858 | 2.44336 | 1.83783 | 1.13223 | 1.8507 | 70.49 | -0.2732 | -0.0998 | 0.1734 | 1,001.6966 | 0.089876 | -452.77213 | -452.764844 | -452.763899 | -452.804687 | 26.51 | N=C1OC(=O)C=CN=C1 | N=c1cnccc(=O)o1 | false | CC1CCCCC(C)C1 | N=c1cnccc(=O)o1 | 124.099 | 28.6277 | -0.48573 | 4 | 1 |
97,762 | 6.4227 | 0.54031 | 0.5351 | 2.11 | 90.06 | -0.2434 | 0.0344 | 0.2778 | 2,122.1073 | 0.181318 | -387.049605 | -387.039342 | -387.038397 | -387.087133 | 36.502 | CC1CC(C1)C#CCO | CC1CC(C#CCO)C1 | false | CCCCC1CC(C)C1 | C1CCC1 | 124.183 | 36.7498 | 1.0282 | 1 | 1 |
5,392 | 5.28817 | 1.5634 | 1.21877 | 4.1711 | 71.61 | -0.2162 | -0.0299 | 0.1862 | 954.1461 | 0.12167 | -358.888042 | -358.880992 | -358.880047 | -358.919348 | 25.924 | CNC1=CN=CN=C1 | CNc1cncnc1 | false | CCC1CCCCC1 | c1cncnc1 | 109.132 | 31.5787 | 0.5183 | 3 | 1 |
28,528 | 3.21428 | 1.36994 | 0.96154 | 1.4583 | 73.4 | -0.1921 | -0.0081 | 0.1839 | 1,143.2711 | 0.114416 | -454.013468 | -454.005624 | -454.00468 | -454.045324 | 30.892 | NC1=CN=C(O)C(O)=C1 | Nc1cnc(O)c(O)c1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 126.115 | 31.979 | 0.075 | 4 | 3 |
17,068 | 3.85223 | 1.45265 | 1.25884 | 3.2012 | 64.9 | -0.2367 | 0.0676 | 0.3043 | 990.0933 | 0.142632 | -400.909282 | -400.901601 | -400.900657 | -400.941406 | 28.968 | OCC1C2NC1C2O | OCC1C2NC1C2O | true | CCC1C2CC1C2C | C1C2CC1N2 | 115.132 | 27.2943 | -1.6902 | 3 | 3 |
93,313 | 2.07881 | 1.68324 | 1.11092 | 3.8632 | 77.74 | -0.2381 | 0.0201 | 0.2581 | 1,131.8813 | 0.147597 | -401.964867 | -401.955961 | -401.955017 | -401.998435 | 33.388 | CC1CNC(=O)C1C#C | C#CC1C(=O)NCC1C | false | CCC1C(C)CCC1C | O=C1CCCN1 | 123.155 | 34.4967 | 0.0017 | 1 | 1 |
74,914 | 3.33787 | 1.46101 | 1.22864 | 0.2665 | 87.43 | -0.2222 | 0.0287 | 0.2509 | 1,102.301 | 0.185052 | -349.946362 | -349.938806 | -349.937862 | -349.978001 | 31.156 | CC1=CC2CC3C(C1)C23 | CC1=CC2CC3C(C1)C23 | true | CC1CC2CC3C(C1)C23 | C1=CC2CC3C(C1)C23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
73,537 | 2.45395 | 1.92775 | 1.57631 | 1.4554 | 81.55 | -0.2382 | 0.0825 | 0.3206 | 973.34 | 0.184292 | -387.019138 | -387.01155 | -387.010606 | -387.050918 | 31.41 | CC12CCOC11CC2C1 | CC12CCOC13CC2C3 | false | CC12CCCC13CC2C3 | C1CC2C3CC2(C3)O1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
74,122 | 2.19951 | 1.57047 | 0.9528 | 4.4086 | 87.02 | -0.2373 | -0.0581 | 0.1792 | 1,238.033 | 0.1602 | -385.93096 | -385.922486 | -385.921542 | -385.964338 | 32.094 | CC1=CC(=O)C=CCC1 | CC1=CC(=O)C=CCC1 | true | CC1CCCCC(C)C1 | O=C1C=CCCC=C1 | 122.167 | 37.138 | 1.8518 | 1 | 0 |
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