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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
66,386 | 2.25998 | 1.57756 | 1.39477 | 1.9325 | 71.43 | -0.2402 | -0.0345 | 0.2056 | 1,055.2287 | 0.158077 | -460.176296 | -460.167571 | -460.166627 | -460.209546 | 32.876 | CC1(OCCCO1)C=O | CC1(C=O)OCCCO1 | false | CCC1(C)CCCCC1 | C1COCOC1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
27,939 | 2.60873 | 1.32169 | 0.88201 | 5.5955 | 74.48 | -0.2027 | -0.0224 | 0.1803 | 1,234.8552 | 0.112487 | -453.985324 | -453.976646 | -453.975702 | -454.018681 | 31.773 | NC1=CC(C=O)=C(N)O1 | Nc1cc(C=O)c(N)o1 | false | CCC1CC(C)CC1C | c1ccoc1 | 126.115 | 32.9203 | 0.2565 | 4 | 2 |
31,094 | 2.6809 | 1.26856 | 0.89547 | 1.3051 | 68.04 | -0.1604 | 0.0693 | 0.2297 | 1,250.4084 | 0.122479 | -475.027858 | -475.018242 | -475.017298 | -475.062382 | 34.267 | COC1=C(O)NC(O)=C1 | COc1cc(O)[nH]c1O | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 129.115 | 30.6743 | 0.4345 | 3 | 3 |
1,839 | 6.45943 | 2.03657 | 1.57872 | 4.6322 | 60.8 | -0.2383 | -0.0204 | 0.2178 | 758.1085 | 0.114051 | -324.634377 | -324.627477 | -324.626532 | -324.665631 | 24.429 | CC1=CC(=O)NC1 | CC1=CC(=O)NC1 | true | CC1CCC(C)C1 | O=C1C=CCN1 | 97.117 | 26.7667 | 0.0625 | 1 | 1 |
127,581 | 3.26539 | 1.36045 | 0.97189 | 2.8043 | 86.15 | -0.2015 | -0.0441 | 0.1574 | 1,212.6364 | 0.148803 | -398.15322 | -398.144675 | -398.14373 | -398.186311 | 31.951 | CN1N=CC(C)=CC1=N | Cc1cnn(C)c(=N)c1 | false | CC1CCC(C)C(C)C1 | N=c1cccn[nH]1 | 123.159 | 33.7997 | 0.20799 | 3 | 1 |
69,707 | 4.04848 | 1.3705 | 1.25226 | 2.9087 | 73.55 | -0.2452 | 0.0051 | 0.2503 | 1,032.825 | 0.136172 | -417.94579 | -417.938273 | -417.937328 | -417.977559 | 29.47 | CC12CN1C1C2OC1=N | CC12CN1C1C(=N)OC12 | false | CC1CC2C1C1CC21C | N=C1OC2C3CN3C12 | 124.143 | 31.4987 | -0.18103 | 3 | 1 |
63,912 | 3.00507 | 1.38686 | 1.23902 | 2.185 | 76.01 | -0.2487 | -0.0109 | 0.2378 | 1,085.8272 | 0.158793 | -423.016206 | -423.007811 | -423.006867 | -423.048848 | 33.009 | CC1(O)CC2OC2C=C1 | CC1(O)C=CC2OC2C1 | false | CC1(C)CCC2CC2C1 | C1=CC2OC2CC1 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
118,224 | 3.77726 | 0.59672 | 0.59131 | 2.6835 | 86.48 | -0.2567 | 0.0658 | 0.3226 | 2,073.4187 | 0.225762 | -426.636731 | -426.624903 | -426.623959 | -426.674298 | 42.824 | CCCC(O)CC(C)O | CCCC(O)CC(C)O | true | CCCC(C)CC(C)C | 132.203 | 37.2126 | 0.9183 | 2 | 2 |
|
12,877 | 2.62033 | 2.13448 | 1.73147 | 1.2431 | 74.2 | -0.2405 | 0.0712 | 0.3117 | 894.1393 | 0.178157 | -349.008232 | -349.000254 | -348.99931 | -349.039887 | 31.214 | CC12CCCC1C2O | CC12CCCC1C2O | true | CC1C2CCCC12C | C1CC2CC2C1 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
128,147 | 2.38899 | 1.20246 | 0.83981 | 4.8218 | 79.05 | -0.2219 | -0.0551 | 0.1668 | 1,361.506 | 0.134009 | -451.316043 | -451.30564 | -451.304696 | -451.3525 | 34.92 | CNC1=C(NC)N=NO1 | CNc1nnoc1NC | false | CCC1CCCC1CC | c1conn1 | 128.135 | 33.3914 | 0.153 | 5 | 2 |
24,653 | 4.70008 | 1.26791 | 1.03604 | 2.2995 | 75.34 | -0.2533 | -0.0412 | 0.212 | 1,102.3153 | 0.115989 | -413.013837 | -413.006851 | -413.005907 | -413.045748 | 25.666 | C1CN1C1=NC=NC=N1 | c1ncnc(N2CC2)n1 | false | C1CCC(C2CC2)CC1 | c1ncnc(N2CC2)n1 | 122.131 | 32.04 | -0.3084 | 4 | 0 |
94,527 | 2.48553 | 1.20337 | 1.10554 | 1.3472 | 76.37 | -0.2465 | -0.0935 | 0.153 | 1,215.4413 | 0.157235 | -423.038192 | -423.028771 | -423.027827 | -423.07369 | 33.487 | CC1CCC1C(=O)C=O | CC1CCC1C(=O)C=O | true | CCC(C)C1CCC1C | C1CCC1 | 126.155 | 32.959 | 0.8005 | 2 | 0 |
8,808 | 5.34092 | 1.2404 | 1.01955 | 0.0001 | 56.02 | -0.2662 | -0.0556 | 0.2106 | 1,113.7615 | 0.104636 | -456.861455 | -456.852505 | -456.85156 | -456.896491 | 28.877 | COC(=O)C(=O)OC | COC(=O)C(=O)OC | true | CCC(C)C(C)CC | 118.088 | 24.032 | -0.6676 | 4 | 0 |
|
44,219 | 4.02352 | 1.26168 | 1.19323 | 3.8697 | 75.03 | -0.2313 | 0.0156 | 0.2469 | 1,078.6512 | 0.136528 | -417.950423 | -417.942965 | -417.942021 | -417.982351 | 29.51 | N=C1NC2C1OC21CC1 | N=C1NC2C1OC21CC1 | true | CC1CC2C1CC21CC1 | N=C1NC2C1OC21CC1 | 124.143 | 31.4884 | -0.13313 | 2 | 2 |
57,277 | 2.26589 | 1.35089 | 1.22831 | 3.1815 | 82.85 | -0.2337 | 0.0369 | 0.2706 | 1,183.8859 | 0.18177 | -383.268141 | -383.258464 | -383.25752 | -383.302286 | 36.043 | CC(C)(C#N)N1CCC1 | CC(C)(C#N)N1CCC1 | true | CCC(C)(C)C1CCC1 | C1CNC1 | 124.187 | 35.882 | 0.99428 | 2 | 0 |
95,756 | 2.25883 | 1.26981 | 1.03169 | 0.1056 | 95.49 | -0.2842 | 0.0758 | 0.36 | 1,372.3077 | 0.252975 | -353.597713 | -353.587755 | -353.586811 | -353.63135 | 40.202 | CC1CCCC(C)(C)C1 | CC1CCCC(C)(C)C1 | true | CC1CCCC(C)(C)C1 | C1CCCCC1 | 126.243 | 41.413 | 3.2227 | 0 | 0 |
132,755 | 2.36648 | 1.79076 | 1.02582 | 3.4494 | 67.25 | -0.2538 | -0.0307 | 0.2231 | 1,061.4946 | 0.100165 | -486.002294 | -485.994697 | -485.993752 | -486.0349 | 27.821 | CC1=C(F)C(F)=NC=C1 | Cc1ccnc(F)c1F | false | CC1CCCC(C)C1C | c1ccncc1 | 129.109 | 28.89 | 1.66822 | 1 | 0 |
29,875 | 3.10664 | 1.42332 | 0.98818 | 7.9132 | 79.1 | -0.2226 | -0.0179 | 0.2047 | 1,165.4927 | 0.136901 | -418.070546 | -418.06211 | -418.061165 | -418.103969 | 30.893 | CN1C=CC(=O)N=C1C | Cc1nc(=O)ccn1C | false | CC1CCC(C)C(C)C1 | O=c1cc[nH]cn1 | 124.143 | 34.215 | 0.08872 | 3 | 0 |
105,630 | 2.03311 | 1.34334 | 1.17335 | 3.0508 | 79.2 | -0.2655 | 0.022 | 0.2876 | 1,214.0124 | 0.169701 | -403.153485 | -403.143786 | -403.142842 | -403.187964 | 35.272 | CCC1(COC1C)C#N | CCC1(C#N)COC1C | false | CCC1(CC)CCC1C | C1COC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
8,054 | 3.59052 | 1.88932 | 1.5424 | 4.9857 | 62.71 | -0.2714 | 0.0016 | 0.273 | 824.1169 | 0.107675 | -378.64973 | -378.642856 | -378.641912 | -378.680703 | 25.975 | OC12CN(C1)C2C#N | N#CC1N2CC1(O)C2 | false | CCC1C2CC1(C)C2 | C1C2CN1C2 | 110.116 | 25.9238 | -1.06112 | 3 | 1 |
115,667 | 2.24591 | 1.04736 | 0.79778 | 0.991 | 88.66 | -0.2319 | 0.0575 | 0.2894 | 1,541.3393 | 0.180425 | -387.046227 | -387.035747 | -387.034803 | -387.083709 | 36.36 | COC1CCC1C#CC | CC#CC1CCC1OC | false | CCCC1CCC1CC | C1CCC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
81,562 | 3.09304 | 1.18753 | 1.04772 | 3.2746 | 79.95 | -0.2384 | 0.0282 | 0.2666 | 1,232.3587 | 0.171303 | -403.131542 | -403.122619 | -403.121675 | -403.165727 | 33.836 | CC1C2CC1C2C(N)=O | CC1C2CC1C2C(N)=O | true | CC(C)C1C2CC1C2C | C1C2CC1C2 | 125.171 | 33.4454 | 0.3737 | 1 | 1 |
101,202 | 3.80767 | 1.04586 | 0.96545 | 3.5583 | 70.92 | -0.2468 | 0.0575 | 0.3043 | 1,258.8574 | 0.159695 | -460.101573 | -460.09326 | -460.092316 | -460.13477 | 32.078 | OCC(O)C1C2COC12 | OCC(O)C1C2COC21 | false | CCC(C)C1C2CCC21 | C1OC2CC12 | 130.143 | 29.8126 | -1.0156 | 3 | 2 |
111,841 | 2.66641 | 1.4578 | 1.27603 | 2.9123 | 76.29 | -0.2353 | 0.005 | 0.2403 | 1,072.7996 | 0.160877 | -423.002879 | -422.994885 | -422.993941 | -423.035555 | 31.066 | OCC1C2OCC=CC12 | OCC1C2C=CCOC21 | false | CCC1C2CCCCC12 | C1=CC2CC2OC1 | 126.155 | 32.9458 | 0.1797 | 2 | 1 |
87,883 | 3.16556 | 1.24254 | 1.22568 | 1.3153 | 75.14 | -0.2434 | 0.0698 | 0.3132 | 1,112.1308 | 0.159091 | -422.964231 | -422.956206 | -422.955262 | -422.996971 | 31.257 | OC1CC11CC2OCC12 | OC1CC12CC1OCC12 | false | CC1CC12CC1CCC12 | C1OC2CC3(CC3)C12 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
119,653 | 3.75127 | 1.02028 | 0.92626 | 1.284 | 83.05 | -0.2216 | 0.0666 | 0.2883 | 1,363.247 | 0.183304 | -383.16031 | -383.151867 | -383.150923 | -383.193922 | 32.5 | CCCC12NC3C1NC23 | CCCC12NC3C1NC32 | false | CCCC12CC3C1CC32 | N1C2C3NC2C13 | 124.187 | 35.2744 | -0.1489 | 2 | 2 |
118,881 | 2.86318 | 1.15116 | 0.99858 | 2.5962 | 78.78 | -0.2467 | 0.0835 | 0.3302 | 1,303.8937 | 0.179849 | -424.181352 | -424.171905 | -424.170961 | -424.21581 | 35.404 | CCOC1(C)CC2OC12 | CCOC1(C)CC2OC21 | false | CCCC1(C)CC2CC21 | C1CC2OC12 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
123,713 | 3.19348 | 2.22642 | 1.50756 | 1.737 | 69.84 | -0.2389 | -0.0453 | 0.1936 | 830.4631 | 0.115725 | -416.720084 | -416.714047 | -416.713103 | -416.750337 | 24.301 | C1C2OCC3=C2N1N=C3 | c1nn2c3c1COC3C2 | false | C1CC2CC3CCC1C23 | c1nn2c3c1COC3C2 | 122.127 | 29.757 | 0.468 | 3 | 0 |
125,442 | 4.73717 | 0.80177 | 0.72085 | 2.9064 | 71.11 | -0.2675 | -0.019 | 0.2485 | 1,548.9501 | 0.135354 | -455.156729 | -455.147572 | -455.146628 | -455.192022 | 31.626 | CC1=NC(CCO)=NO1 | Cc1nc(CCO)no1 | false | CCCC1CCC(C)C1 | c1ncon1 | 128.131 | 29.8248 | -0.08718 | 4 | 1 |
17,592 | 2.76076 | 2.45946 | 1.85125 | 1.6213 | 64.26 | -0.228 | 0.0672 | 0.2952 | 781.3269 | 0.129962 | -383.681226 | -383.674005 | -383.67306 | -383.712076 | 28.611 | OC12CC1(O)C1CC21 | OC12CC1(O)C1CC12 | false | CC12CC1(C)C1CC12 | C1C2C1C1CC21 | 112.128 | 26.1136 | -0.498 | 2 | 2 |
128,475 | 3.78535 | 1.05947 | 0.86116 | 4.2313 | 70.24 | -0.2738 | -0.0422 | 0.2317 | 1,314.8466 | 0.13451 | -455.094961 | -455.086093 | -455.085149 | -455.129953 | 31.055 | COC(C)C1=NON=C1 | COC(C)c1cnon1 | false | CCC(C)C1CCCC1 | c1cnon1 | 128.131 | 29.722 | 0.777 | 4 | 0 |
24,608 | 4.72212 | 1.07589 | 0.96024 | 2.8902 | 74.16 | -0.2188 | 0.0324 | 0.2511 | 1,222.0731 | 0.138702 | -418.023479 | -418.01588 | -418.014936 | -418.056739 | 28.031 | C1CC(O1)C1=CNC=N1 | c1nc(C2CCO2)c[nH]1 | false | C1CCC(C2CCC2)C1 | c1nc(C2CCO2)c[nH]1 | 124.143 | 31.8977 | 0.8711 | 2 | 1 |
64,935 | 4.43284 | 0.6957 | 0.6532 | 1.6505 | 80.54 | -0.2558 | 0.0118 | 0.2677 | 1,718.4272 | 0.133192 | -421.747731 | -421.738473 | -421.737529 | -421.783628 | 32.634 | CC1(CO1)C#CC1CO1 | CC1(C#CC2CO2)CO1 | false | CC1(CCC2CC2)CC1 | C(#CC1CO1)C1CO1 | 124.139 | 31.873 | 0.1775 | 2 | 0 |
95,105 | 2.60309 | 1.5872 | 1.18965 | 3.0816 | 69.77 | -0.2791 | -0.0073 | 0.2718 | 1,044.6354 | 0.12394 | -437.881777 | -437.873819 | -437.872874 | -437.914282 | 29.632 | CC1OCC2OC12C#N | CC1OCC2OC12C#N | true | CCC12CC1CCC2C | C1OCC2OC12 | 125.127 | 28.631 | 0.06628 | 3 | 0 |
22,603 | 3.12418 | 1.22884 | 1.05346 | 1.9396 | 70.05 | -0.2458 | -0.0113 | 0.2345 | 1,157.1853 | 0.121665 | -474.932857 | -474.924106 | -474.923162 | -474.966177 | 32.57 | CC12OC1C(=NO)C2O | CC12OC1C(=NO)C2O | true | CCC1C(C)C2(C)CC12 | N=C1CC2OC12 | 129.115 | 28.5063 | -0.6514 | 4 | 2 |
87,144 | 2.80567 | 1.23225 | 1.06143 | 2.2207 | 82.5 | -0.2305 | 0.0655 | 0.296 | 1,257.7138 | 0.192462 | -404.31233 | -404.302373 | -404.301429 | -404.347259 | 38.18 | CC1NC1(C)C1(O)CC1 | CC1NC1(C)C1(O)CC1 | true | CC1CC1(C)C1(C)CC1 | C1CC1C1CN1 | 127.187 | 35.1865 | 0.2617 | 2 | 2 |
48,889 | 3.23843 | 1.52768 | 1.37041 | 3.4626 | 72.68 | -0.2451 | -0.0293 | 0.2158 | 969.6204 | 0.136973 | -421.790289 | -421.783426 | -421.782482 | -421.82182 | 27.307 | O=CC12CC3C(C1)OC23 | O=CC12CC3OC1C3C2 | false | CCC12CC3CC1C3C2 | C1C2CC3C1OC23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
75,448 | 2.15938 | 1.51594 | 1.22253 | 0.5558 | 90.4 | -0.2333 | 0.0242 | 0.2575 | 1,165.9618 | 0.180907 | -349.946838 | -349.937184 | -349.93624 | -349.980697 | 36.961 | CC1=CCCC1(C)C#C | C#CC1(C)CCC=C1C | false | CCC1(C)CCCC1C | C1=CCCC1 | 120.195 | 39.931 | 2.366 | 0 | 0 |
121,473 | 4.50536 | 0.61734 | 0.55033 | 3.0488 | 87.65 | -0.245 | -0.0089 | 0.2362 | 2,018.59 | 0.18104 | -420.441788 | -420.431136 | -420.430192 | -420.478342 | 36.922 | CCCN=CN(C)C=O | CCCN=CN(C)C=O | true | CCCCCC(C)CC | 128.175 | 37.477 | 0.5129 | 2 | 0 |
|
62,392 | 2.50006 | 1.84983 | 1.38415 | 3.9025 | 78.53 | -0.2468 | 0.0126 | 0.2594 | 993.2221 | 0.161589 | -382.050184 | -382.04243 | -382.041486 | -382.082014 | 30.91 | CC1(C#N)C2CN1CC2 | CC1(C#N)C2CCN1C2 | false | CCC1(C)C2CCC1C2 | C1CN2CC1C2 | 122.171 | 33.698 | 0.60418 | 2 | 0 |
6,177 | 3.31406 | 1.30914 | 1.18555 | 2.1856 | 75.4 | -0.2389 | 0.0737 | 0.3125 | 1,149.226 | 0.186362 | -366.24712 | -366.237261 | -366.236317 | -366.281465 | 36.322 | CC(O)C1NC1(C)C | CC(O)C1NC1(C)C | true | CC(C)C1CC1(C)C | C1CN1 | 115.176 | 32.6835 | 0.1176 | 2 | 2 |
22,949 | 2.46953 | 1.13097 | 0.81209 | 3.2731 | 75.47 | -0.2567 | -0.0166 | 0.2401 | 1,375.1734 | 0.134265 | -455.080814 | -455.071597 | -455.070653 | -455.116198 | 32.421 | ON=C1CCC1OC=N | N=COC1CCC1=NO | false | CCCC1CCC1CC | N=C1CCC1 | 128.131 | 32.1122 | 0.60267 | 4 | 2 |
49,425 | 3.83919 | 1.362 | 1.34752 | 2.7777 | 63.54 | -0.2519 | -0.0293 | 0.2226 | 960.5224 | 0.113796 | -457.74976 | -457.743286 | -457.742342 | -457.781123 | 25.248 | O=CC1C2C3OC1OC23 | O=CC1C2OC3C(O2)C13 | false | CCC1C2CC3C(C2)C13 | C1C2OC3C1C3O2 | 126.111 | 26.578 | -0.445 | 3 | 0 |
6,907 | 4.67267 | 1.05582 | 0.98581 | 0.8686 | 81.7 | -0.2528 | 0.0579 | 0.3106 | 1,261.9315 | 0.174418 | -311.831488 | -311.822121 | -311.821176 | -311.865297 | 35.053 | CC1(C)CC1CC#C | C#CCC1CC1(C)C | false | CCCC1CC1(C)C | C1CC1 | 108.184 | 35.338 | 2.0558 | 0 | 0 |
16,162 | 4.46666 | 1.61633 | 1.38218 | 1.7305 | 72.31 | -0.2413 | 0.0063 | 0.2476 | 954.5836 | 0.15385 | -347.801507 | -347.794022 | -347.793078 | -347.833165 | 28.851 | CCC12OC1CC=C2 | CCC12C=CCC1O2 | false | CCC12CCCC1C2 | C1=CC2OC2C1 | 110.156 | 31.652 | 1.4939 | 1 | 0 |
88,950 | 2.98988 | 0.92367 | 0.87541 | 2.1171 | 86.53 | -0.2281 | 0.0813 | 0.3095 | 1,509.7303 | 0.214485 | -405.527881 | -405.517037 | -405.516093 | -405.564148 | 40.76 | CC1CN1CC(C)(C)O | CC1CN1CC(C)(C)O | true | CC1CC1CC(C)(C)C | C1CN1 | 129.203 | 37.3328 | 0.4614 | 2 | 1 |
91,002 | 3.39251 | 1.56498 | 1.52265 | 1.7825 | 73.57 | -0.2371 | 0.0745 | 0.3117 | 950.4961 | 0.162268 | -423.012946 | -423.006156 | -423.005211 | -423.043822 | 28.55 | OC1CC2C3CC2C1O3 | OC1CC2C3CC2C1O3 | true | CC1CC2C3CC1C2C3 | C1CC2C3CC2C1O3 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
20,292 | 5.11764 | 1.54411 | 1.45069 | 1.0887 | 75.9 | -0.2218 | 0.0943 | 0.3161 | 935.3111 | 0.167387 | -327.833917 | -327.827147 | -327.826203 | -327.865008 | 27.097 | C1CN1C1C2CC1C2 | C1C2CC1C2N1CC1 | false | C1CC1C1C2CC1C2 | C1C2CC1C2N1CC1 | 109.172 | 31.575 | 0.7104 | 1 | 0 |
77,973 | 3.54102 | 1.19825 | 1.03977 | 4.1049 | 67.31 | -0.244 | 0.0081 | 0.2521 | 1,130.8955 | 0.123779 | -474.959437 | -474.951614 | -474.950669 | -474.99174 | 30.115 | OC1C2C(O)C1N2C=O | O=CN1C2C(O)C1C2O | false | CCC1C2C(C)C1C2C | C1C2CC1N2 | 129.115 | 27.4926 | -2.069 | 3 | 2 |
81,187 | 3.33014 | 1.05737 | 0.95229 | 3.9003 | 69.49 | -0.2456 | -0.0249 | 0.2208 | 1,245.964 | 0.13326 | -458.896622 | -458.887976 | -458.887032 | -458.930976 | 31.543 | OC1C2CC1(CC=O)O2 | O=CCC12CC(O1)C2O | false | CCCC12CC(C1)C2C | C1C2CC1O2 | 128.127 | 28.9088 | -0.5224 | 3 | 1 |
89,333 | 1.90223 | 1.74486 | 1.10816 | 4.1843 | 78.38 | -0.2429 | 0.0197 | 0.2625 | 1,141.3087 | 0.146698 | -401.939771 | -401.930878 | -401.929934 | -401.973073 | 33.539 | CC1CC2(O)CC12C#N | CC1CC2(O)CC12C#N | true | CCC12CC1(C)CC2C | C1CC2CC12 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
91,837 | 3.6347 | 1.18443 | 1.08912 | 4.3995 | 76.42 | -0.2854 | 0.0049 | 0.2903 | 1,159.9591 | 0.14826 | -401.963813 | -401.955714 | -401.95477 | -401.996297 | 31.114 | CC1CC2OC2(C1)C#N | CC1CC2OC2(C#N)C1 | false | CCC12CC(C)CC1C2 | C1CC2OC2C1 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
68,475 | 2.80984 | 1.68401 | 1.28631 | 1.8955 | 75.94 | -0.2398 | 0.0062 | 0.246 | 1,014.8 | 0.160144 | -423.004992 | -422.997344 | -422.996399 | -423.0365 | 31.419 | OC12CC(C1)OCC=C2 | OC12C=CCOC(C1)C2 | false | CC12CCCCC(C1)C2 | C1=CC2CC(C2)OC1 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
45,082 | 2.88719 | 1.84274 | 1.31022 | 3.5112 | 70 | -0.2553 | 0.0018 | 0.2571 | 951.4607 | 0.126024 | -437.859335 | -437.85248 | -437.851536 | -437.890696 | 27.256 | N=C1OC2CC2C2OC12 | N=C1OC2CC2C2OC12 | true | CC1CC2CC2C2CC12 | N=C1OC2CC2C2OC12 | 125.127 | 29.3677 | 0.14977 | 3 | 1 |
71,783 | 3.06826 | 1.96716 | 1.79926 | 0.2304 | 73.11 | -0.2209 | 0.0475 | 0.2684 | 856.953 | 0.149428 | -401.863439 | -401.857008 | -401.856064 | -401.893771 | 27.247 | CC12CC3C4OC1C4N23 | CC12CC3C4OC1C4N32 | false | CC12CC3C4CC1C4C32 | C1C2C3OC4C1N2C34 | 123.155 | 31.098 | -0.0174 | 2 | 0 |
99,934 | 3.47013 | 0.70899 | 0.68038 | 5.5208 | 94.57 | -0.2792 | -0.0328 | 0.2464 | 1,732.6243 | 0.168643 | -366.016564 | -366.005958 | -366.005014 | -366.052339 | 38.16 | CCC(C)(C)C#CC#N | CCC(C)(C)C#CC#N | true | CCCCC(C)(C)CC | 121.183 | 37.461 | 1.94958 | 1 | 0 |
|
128,697 | 2.4503 | 1.55815 | 0.95826 | 5.5195 | 67.86 | -0.2585 | -0.0465 | 0.212 | 1,132.5223 | 0.091074 | -448.93158 | -448.923805 | -448.92286 | -448.964404 | 27.266 | COC1=NNN=C1C#N | COc1n[nH]nc1C#N | false | CCC1CCCC1CC | c1cn[nH]n1 | 124.103 | 27.6497 | -0.31502 | 4 | 1 |
17,862 | 4.58314 | 1.67352 | 1.50329 | 3.321 | 65.12 | -0.2422 | 0.0765 | 0.3187 | 878.4958 | 0.129198 | -383.640529 | -383.633565 | -383.632621 | -383.671527 | 26.857 | CC1OC11C2CC1O2 | CC1OC12C1CC2O1 | false | CC1CC12C1CC2C1 | C1C2OC1C21CO1 | 112.128 | 26.556 | 0.315 | 2 | 0 |
128,829 | 3.17453 | 1.10022 | 0.85732 | 3.0227 | 74.92 | -0.251 | -0.0052 | 0.2458 | 1,348.5657 | 0.146531 | -439.072925 | -439.063707 | -439.062763 | -439.107774 | 32.194 | COCC1=NOC=C1C | COCc1nocc1C | false | CCCC1CCCC1C | c1cnoc1 | 127.143 | 31.953 | 1.12942 | 3 | 0 |
110,671 | 3.01471 | 1.50651 | 1.3389 | 1.6197 | 77.42 | -0.2349 | 0.0732 | 0.3081 | 1,050.8955 | 0.173082 | -403.109673 | -403.101889 | -403.100945 | -403.142076 | 30.195 | COC1C2C3CCC1N23 | COC1C2CCC3C1N23 | false | CCC1C2CCC3C1C23 | C1CC2C3CC1N23 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
124,807 | 4.08604 | 1.03421 | 0.88298 | 2.9237 | 70.65 | -0.2716 | -0.0232 | 0.2484 | 1,322.502 | 0.134494 | -455.160341 | -455.151063 | -455.150118 | -455.19519 | 32.484 | CC(O)C1=NOC(C)=N1 | Cc1nc(C(C)O)no1 | false | CC1CCC(C(C)C)C1 | c1ncon1 | 128.131 | 29.6688 | 0.43132 | 4 | 1 |
109,602 | 2.00407 | 1.37398 | 1.03462 | 2.8193 | 79.27 | -0.2412 | 0.0238 | 0.265 | 1,244.895 | 0.156073 | -422.969447 | -422.959241 | -422.958297 | -423.004309 | 37.721 | CC1C(CO)C1(O)C#C | C#CC1(O)C(C)C1CO | false | CCC1C(C)C1(C)CC | C1CC1 | 126.155 | 33.5226 | -0.3911 | 2 | 2 |
112,080 | 2.46918 | 1.41944 | 1.0402 | 2.1732 | 65.62 | -0.2575 | -0.0425 | 0.215 | 1,128.6018 | 0.124016 | -475.028656 | -475.020292 | -475.019347 | -475.062645 | 29.64 | OCC1N=COC1C=O | O=CC1OC=NC1CO | false | CCC1CCCC1CC | C1=NCCO1 | 129.115 | 30.3028 | -1.0267 | 4 | 1 |
96,668 | 2.7453 | 1.08082 | 0.97101 | 0.8693 | 85.46 | -0.2389 | 0.034 | 0.273 | 1,383.9234 | 0.190608 | -404.345818 | -404.335027 | -404.334083 | -404.38221 | 38.716 | CN=C(C)OC1(C)CC1 | CN=C(C)OC1(C)CC1 | true | CCC(C)CC1(C)CC1 | C1CC1 | 127.187 | 37.757 | 1.6037 | 2 | 0 |
82,846 | 3.13224 | 1.75124 | 1.74122 | 1.9833 | 73.08 | -0.2453 | 0.0881 | 0.3334 | 903.4542 | 0.162218 | -423.030355 | -423.023653 | -423.022709 | -423.061151 | 27.974 | CC1C2OC3CC2C1O3 | CC1C2OC3CC2C1O3 | true | CC1C2CC3CC1C2C3 | C1C2OC3CC2C1O3 | 126.155 | 30.805 | 0.7661 | 2 | 0 |
84,602 | 2.62173 | 1.5908 | 1.22141 | 1.8108 | 79.62 | -0.2462 | -0.0079 | 0.2384 | 1,057.984 | 0.134565 | -384.645037 | -384.636876 | -384.635931 | -384.677426 | 31.781 | CC1C=CC2OC12C#C | C#CC12OC1C=CC2C | false | CCC12CC1CCC2C | C1=CC2OC2C1 | 120.151 | 34.741 | 0.9631 | 1 | 0 |
4,290 | 3.85531 | 2.02662 | 1.32835 | 4.9742 | 64.41 | -0.2103 | -0.0115 | 0.1987 | 846.298 | 0.098756 | -394.832837 | -394.826381 | -394.825436 | -394.863383 | 24.846 | OC1=NC(=N)C=CN1 | N=c1cc[nH]c(O)n1 | false | CC1CCCC(C)C1 | N=c1cc[nH]cn1 | 111.104 | 26.1072 | -0.40523 | 3 | 3 |
76,494 | 3.26034 | 1.03031 | 0.98251 | 1.494 | 77.02 | -0.2064 | 0.0503 | 0.2567 | 1,312.5517 | 0.169338 | -440.222034 | -440.212658 | -440.211714 | -440.256129 | 35.129 | CN1CC2(C1)C(O)C2O | CN1CC2(C1)C(O)C2O | true | CC1CC2(C1)C(C)C2C | C1CC12CNC2 | 129.159 | 31.9436 | -1.3464 | 3 | 2 |
35,053 | 2.3717 | 1.48461 | 1.43073 | 1.1759 | 84.4 | -0.218 | 0.0333 | 0.2513 | 1,067.2459 | 0.172561 | -365.963104 | -365.954975 | -365.954031 | -365.995483 | 32.435 | C#CC1C2CCCCN12 | C#CC1C2CCCCN12 | true | CCC1C2CCCCC12 | C1CCN2CC2C1 | 121.183 | 36.966 | 0.8563 | 1 | 0 |
77,875 | 2.0581 | 1.65391 | 1.26806 | 2.0827 | 76.73 | -0.2268 | -0.0149 | 0.2119 | 1,102.7073 | 0.157013 | -423.02011 | -423.010587 | -423.009643 | -423.054084 | 34.986 | CC1C2C(O)C(=O)C12C | CC1C2C(O)C(=O)C12C | true | CC1C(C)C2(C)C(C)C12 | O=C1CC2CC12 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
91,004 | 4.05939 | 1.34582 | 1.18779 | 1.2141 | 82.48 | -0.2357 | 0.0932 | 0.3289 | 1,116.3658 | 0.185102 | -387.057356 | -387.050058 | -387.049113 | -387.088735 | 30.389 | CC1CC2C3CC2C3O1 | CC1CC2C3CC2C3O1 | true | CC1CC2C3CC2C3C1 | C1CC2C3CC2C3O1 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
55,465 | 3.22878 | 1.16549 | 0.9187 | 3.3029 | 75.52 | -0.2392 | 0.0384 | 0.2776 | 1,285.2985 | 0.172691 | -440.338072 | -440.329312 | -440.328368 | -440.372027 | 33.368 | NC(=O)C1CCCCO1 | NC(=O)C1CCCCO1 | true | CC(C)C1CCCCC1 | C1CCOCC1 | 129.159 | 32.7854 | 0.0408 | 2 | 1 |
90,964 | 2.78551 | 1.65055 | 1.38783 | 1.5561 | 74.5 | -0.2306 | 0.0773 | 0.3079 | 1,011.4314 | 0.158505 | -422.972651 | -422.964761 | -422.963817 | -423.004653 | 31.257 | CC1OC2C3OC2(C)C13 | CC1OC2C3OC2(C)C13 | true | CC1CC2C3CC2(C)C13 | C1OC2C3OC2C13 | 126.155 | 31.103 | 0.561 | 2 | 0 |
65,318 | 3.47595 | 0.97752 | 0.95315 | 4.4028 | 84.76 | -0.2656 | 0.0322 | 0.2979 | 1,332.1601 | 0.170612 | -366.00733 | -365.998201 | -365.997257 | -366.041389 | 34.527 | CC1(CC1C#N)C1CC1 | CC1(C2CC2)CC1C#N | false | CCC1CC1(C)C1CC1 | C1CC1C1CC1 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
3,564 | 5.38794 | 3.07656 | 3.05458 | 1.5021 | 55.34 | -0.234 | 0.0775 | 0.3114 | 532.7787 | 0.116425 | -324.500475 | -324.495728 | -324.494784 | -324.528642 | 20.008 | C1C2OC1C1NC21 | C1C2OC1C1NC21 | true | C1C2CC1C1CC21 | C1C2OC1C1NC21 | 97.117 | 23.9897 | -0.5021 | 2 | 1 |
124,276 | 4.32463 | 1.0258 | 0.83772 | 4.6487 | 78.18 | -0.2385 | -0.033 | 0.2056 | 1,356.4127 | 0.135877 | -418.065416 | -418.056361 | -418.055417 | -418.100111 | 31.868 | CC(=O)C1=NNC(C)=C1 | CC(=O)c1cc(C)[nH]n1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]c1 | 124.143 | 33.3292 | 0.92072 | 2 | 1 |
71,383 | 2.71022 | 1.83534 | 1.31898 | 4.3215 | 65.99 | -0.2373 | 0.0028 | 0.2401 | 939.3885 | 0.112345 | -453.87925 | -453.871597 | -453.870653 | -453.911012 | 29.935 | NC12C3N(CC13O)C2=O | NC12C(=O)N3CC1(O)C32 | false | CC1C2CC3(C)C2C13C | O=C1C2C3CN1C32 | 126.115 | 27.3692 | -2.347 | 3 | 2 |
98,194 | 3.00525 | 0.99412 | 0.90147 | 1.9725 | 79.4 | -0.24 | 0.0374 | 0.2773 | 1,414.3189 | 0.191174 | -441.518724 | -441.507105 | -441.506161 | -441.556397 | 40.882 | CNC(=O)C(C)(C)CO | CNC(=O)C(C)(C)CO | true | CCC(C)C(C)(C)CC | 131.175 | 34.9335 | -0.2491 | 2 | 2 |
|
97,849 | 4.10211 | 0.69634 | 0.63245 | 2.521 | 78.69 | -0.24 | 0.0218 | 0.2618 | 1,752.7349 | 0.14658 | -439.011852 | -439.002016 | -439.001072 | -439.04862 | 34.396 | OCC#CC1NCC1O | OCC#CC1NCC1O | true | CCCCC1CCC1C | C1CNC1 | 127.143 | 32.6593 | -1.6852 | 3 | 3 |
49,251 | 3.12602 | 1.1803 | 0.89024 | 3.346 | 85.95 | -0.2465 | -0.049 | 0.1975 | 1,291.7519 | 0.160418 | -385.919307 | -385.911013 | -385.910069 | -385.952727 | 31.279 | O=CC1=CCC=CCC1 | O=CC1=CCC=CCC1 | true | CCC1CCCCCC1 | C1=CCCC=CC1 | 122.167 | 37.138 | 1.8518 | 1 | 0 |
62,625 | 2.27077 | 1.86327 | 1.57377 | 1.4951 | 77.57 | -0.2301 | 0.0628 | 0.2929 | 984.5466 | 0.169646 | -403.084103 | -403.075535 | -403.074591 | -403.116342 | 34.212 | CC1(O)C2C3N2CC13C | CC1(O)C2C3N2CC31C | false | CC1(C)C2C3CC1(C)C32 | C1C2CN3C1C23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
92,815 | 2.75226 | 1.77227 | 1.5566 | 1.4377 | 80.33 | -0.2275 | -0.0101 | 0.2174 | 943.2652 | 0.160992 | -385.821079 | -385.813767 | -385.812822 | -385.852398 | 30.158 | OC1CC=C2CC3C1C23 | OC1CC=C2CC3C2C13 | false | CC1CCC2CC3C1C23 | C1=C2CC3C(CC1)C23 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
101,721 | 3.82795 | 0.70743 | 0.64572 | 1.3788 | 89.93 | -0.2514 | 0.0706 | 0.322 | 1,868.1448 | 0.226745 | -389.486207 | -389.474935 | -389.47399 | -389.523555 | 41.038 | CCC(O)CC1CC1C | CCC(O)CC1CC1C | true | CCC(C)CC1CC1C | C1CC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
92,676 | 3.16029 | 1.15339 | 0.93015 | 0.7487 | 93.96 | -0.2234 | -0.0143 | 0.2091 | 1,320.1939 | 0.181623 | -349.950415 | -349.941009 | -349.940064 | -349.984154 | 36.307 | CC1CC=C(C#C)C1C | C#CC1=CCC(C)C1C | false | CCC1CCC(C)C1C | C1=CCCC1 | 120.195 | 39.861 | 2.2219 | 0 | 0 |
81,135 | 3.44502 | 1.13558 | 1.02209 | 5.4849 | 69.34 | -0.2549 | 0.0314 | 0.2863 | 1,166.9041 | 0.123127 | -437.825788 | -437.817562 | -437.816618 | -437.859085 | 30.571 | OC1C2CC1(CC#N)O2 | N#CCC12CC(O1)C2O | false | CCCC12CC(C1)C2C | C1C2CC1O2 | 125.127 | 28.4578 | -0.19772 | 3 | 1 |
110,419 | 3.12016 | 1.22915 | 1.12612 | 0.8721 | 86.7 | -0.2004 | 0.0932 | 0.2936 | 1,234.4439 | 0.194069 | -367.149705 | -367.141017 | -367.140073 | -367.182827 | 34.178 | CCN1C2C3C1CC23C | CCN1C2CC3(C)C2C13 | false | CCC1C2CC3(C)C1C23 | C1C2NC3C1C23 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
25,022 | 4.17124 | 1.13354 | 0.95239 | 2.8368 | 70.42 | -0.2209 | 0.0044 | 0.2253 | 1,190.8549 | 0.11391 | -453.931127 | -453.923717 | -453.922773 | -453.96358 | 27.766 | N=C1OC=C(O1)C1CN1 | N=c1occ(C2CN2)o1 | false | CC1CCC(C2CC2)C1 | N=c1occ(C2CN2)o1 | 126.115 | 27.5724 | -0.00363 | 4 | 2 |
18,164 | 3.69075 | 1.59861 | 1.42557 | 1.602 | 67.11 | -0.2333 | 0.0662 | 0.2995 | 954.8407 | 0.153292 | -384.89292 | -384.885108 | -384.884164 | -384.924965 | 29.797 | CCC1OC2C(O)C12 | CCC1OC2C(O)C12 | true | CCC1CC2C(C)C12 | C1OC2CC12 | 114.144 | 28.4488 | 0.1545 | 2 | 1 |
94,107 | 3.55094 | 0.85474 | 0.76745 | 4.0455 | 80.58 | -0.2735 | 0.0125 | 0.286 | 1,542.947 | 0.182387 | -424.274185 | -424.264806 | -424.263862 | -424.310048 | 33.942 | CC1CCC(C1)OC=O | CC1CCC(OC=O)C1 | false | CCCC1CCC(C)C1 | C1CCCC1 | 128.171 | 33.952 | 1.348 | 2 | 0 |
84,652 | 2.33861 | 1.79536 | 1.36767 | 3.1802 | 79.27 | -0.2353 | 0.0037 | 0.239 | 1,030.5401 | 0.173394 | -403.13891 | -403.130982 | -403.130038 | -403.170786 | 32.211 | CC1C2NC2C=CC1O | CC1C(O)C=CC2NC21 | false | CC1CCC2CC2C1C | C1=CC2NC2CC1 | 125.171 | 35.0225 | -0.1064 | 2 | 2 |
45,630 | 3.97786 | 1.15308 | 0.95561 | 2.5403 | 64.42 | -0.2786 | -0.036 | 0.2426 | 1,169.308 | 0.100965 | -473.844872 | -473.83753 | -473.836586 | -473.877402 | 26.615 | O=C1CN=C(O1)C1CO1 | O=C1CN=C(C2CO2)O1 | false | CC1CCC(C2CC2)C1 | O=C1CN=C(C2CO2)O1 | 127.099 | 28.134 | -0.6595 | 4 | 0 |
44,283 | 3.55069 | 1.86552 | 1.4683 | 4.4137 | 67.92 | -0.2336 | 0.0173 | 0.2509 | 861.3899 | 0.115399 | -416.765488 | -416.759318 | -416.758374 | -416.795973 | 25.421 | O=C1NC2C3C2N2C3C12 | O=C1NC2C3C2N2C1C32 | false | CC1CC2C3C2C2C1C32 | O=C1NC2C3C2N2C1C32 | 122.127 | 28.6237 | -1.4504 | 2 | 1 |
59,878 | 4.06042 | 0.76331 | 0.72126 | 3.1435 | 80.14 | -0.2492 | -0.029 | 0.2203 | 1,659.3104 | 0.179415 | -424.226108 | -424.215874 | -424.21493 | -424.262375 | 36.534 | CC(C)CC(=O)C1CO1 | CC(C)CC(=O)C1CO1 | true | CC(C)CC(C)C1CC1 | C1CO1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
115,602 | 2.46826 | 1.14111 | 0.98055 | 1.364 | 81.87 | -0.2417 | 0.0808 | 0.3225 | 1,352.0785 | 0.203558 | -425.403752 | -425.393259 | -425.392315 | -425.438953 | 38.802 | COC1(C)CCC1CO | COC1(C)CCC1CO | true | CCC1CCC1(C)CC | C1CCC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
81,993 | 2.37346 | 1.46507 | 1.31419 | 4.9891 | 79.13 | -0.2537 | 0.0232 | 0.277 | 1,090.4343 | 0.15858 | -382.041055 | -382.032159 | -382.031215 | -382.074134 | 33.75 | CC1C2CN2C1(C)C#N | CC1C2CN2C1(C)C#N | true | CCC1(C)C(C)C2CC21 | C1CN2CC12 | 122.171 | 33.676 | 0.60258 | 2 | 0 |
97,171 | 2.99246 | 1.45303 | 1.00034 | 4.2642 | 81.74 | -0.2211 | -0.07 | 0.1511 | 1,162.5359 | 0.136732 | -418.033529 | -418.025086 | -418.024141 | -418.067013 | 30.954 | CN=C1NCC=CC1=O | CN=C1NCC=CC1=O | true | CCC1CCCCC1C | N=C1NCC=CC1=O | 124.143 | 35.5087 | -0.2568 | 2 | 1 |
48,170 | 3.50996 | 0.78965 | 0.66855 | 2.5268 | 75.55 | -0.2489 | -0.0744 | 0.1745 | 1,643.0922 | 0.146731 | -439.108597 | -439.099258 | -439.098314 | -439.144588 | 32.835 | O=CC(=O)NCC1CC1 | O=CC(=O)NCC1CC1 | true | CCC(C)CCC1CC1 | C1CC1 | 127.143 | 31.7977 | -0.2885 | 2 | 1 |
64,592 | 3.83454 | 1.17699 | 1.1571 | 2.9251 | 70.77 | -0.252 | -0.0367 | 0.2152 | 1,101.4134 | 0.135571 | -458.957778 | -458.949773 | -458.948829 | -458.990401 | 30.05 | OC1(C=O)C2COCC12 | O=CC1(O)C2COCC21 | false | CCC1(C)C2CCCC21 | C1OCC2CC12 | 128.127 | 28.8128 | -0.8074 | 3 | 1 |
50,314 | 3.29179 | 1.46908 | 1.11499 | 5.9091 | 63.32 | -0.2541 | -0.0447 | 0.2095 | 1,026.1821 | 0.101143 | -473.850084 | -473.842715 | -473.841771 | -473.8824 | 26.706 | O=CN1CC2OC2C1=O | O=CN1CC2OC2C1=O | true | CCC1CC2CC2C1C | O=C1NCC2OC12 | 127.099 | 26.438 | -1.2476 | 3 | 0 |
13,543 | 3.7039 | 1.35049 | 1.09047 | 1.3592 | 74.22 | -0.2613 | 0.0334 | 0.2947 | 1,110.7944 | 0.151274 | -347.750664 | -347.741487 | -347.740543 | -347.784525 | 33.504 | CC1CC1C(O)C#C | C#CC(O)C1CC1C | false | CCC(C)C1CC1C | C1CC1 | 110.156 | 32.1108 | 0.6365 | 1 | 1 |
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QM9
Info
dataset com 130k moleculas de até 9 atomos com 15 propríedades calculadas por DFT e 5 por heuristica com rdkit usado para testes de geração condicional baseada nas propriedades ou predição destas.
Foi retirado as informações de posição atomica (grafos) e mantido apenas smiles como informação estrutural
Colunas
- index: indice numerico unico para cada entrada
- A: constante rotacional
- B: constante rotacional
- C: constante rotacional
- mu: momento de dipolo (μ)
- alpha: polarizabilidade isotropica
- homo: energia do HOMO
- lumo: energia do LUMO
- gap: homo - lumo
- r2: Electronic spatial extent
- zpve: energia vibracional de ponto zero
- U0: energia interna a 0K
- U: energia interna a 298.15K
- H: entalpia a 298.15K
- G: energia Livre a 298.15K
- Cv: capacidade calorífica a 298.15K
- smiles: smiles presente no dataset original
- canonsmiles: smiles canonizado no rdkit
- isSmilesEqual: se smiles riginal é canonico
- scaffold: scaffold baseado nas regras de Murck
- generic_scaffold: scaffold mantendo apenas lig simples e padronizando todos atomos para carbono
- rdkit_WT: massa molar (obtida com rdkit)
- rdkit_MR: refratividade molar (obtida com rdkit)
- rdkit_LogP: logP (obtida com rdkit)
- rdkit_HA: numero de aceptores de Hidrogenio (obtida com rdkit)
- rdkit_HD: numero de doadores de Hidrogenio (obtida com rdkit)
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