mol

FC1CCC(CC1OC)CNNC(O)C1CCC(N2NC(CC2C2CC3C(CC2)CCCC3)C2CC(OC)C(OC)C(OC)C2)CC1 (7)
FC1CC(CCC1OC)CNNC(O)C1CCC(N2NC(CC2C2CC3C(CC2)CCCC3)C2CC(OC)C(OC)C(OC)C2)CC1 (23)
FC1CC(CCC1)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CC(OC)CCC1 (10)
FC1CC(CCC1)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CCC(OC)CC1 (26)
FC1CCCCC1C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CC(OC)CCC1 (9)
FC1CCCCC1C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CCC(OC)CC1 (25)
FC1CCC(CC1)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CC(OC)CCC1 (11)
FC1CCC(CC1)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CCC(OC)CC1 (27)
FC1CC(CC(F)C1)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CC(OC)CCC1 (12)
ClC1CC(CCC1)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CC(OC)CCC1 (13)
FC1CC(CC(F)C1)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CCC(OC)CC1 (28)
ClC1CCC(CC1)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CC(OC)CCC1 (14)
ClC1CC(CCC1)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CCC(OC)CC1 (29)
ClC1CC(CCC1Cl)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CC(OC)CCC1 (15)
ClC1CCC(CC1)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CCC(OC)CC1 (30)
BrC1CCC(CC1)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CC(OC)CCC1 (16)
ClC1CC(CCC1Cl)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CCC(OC)CC1 (31)
O(C)C1CC(CCC1)CNNC(O)C1CCC(N2NC(CC2C2CC3C(CC2)CCCC3)C2CCCCC2)CC1 (1)
O(C)C1CCC(CC1)CNNC(O)C1CCC(N2NC(CC2C2CC3C(CC2)CCCC3)C2CCCCC2)CC1 (17)
FC1CCC(CC1OC)CNNC(O)C1CCC(N2NC(CC2C2CC3C(CC2)CCCC3)C2CC(OCC)CCC2)CC1 (8)
O(CC)C1CCC(CC1)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CCC(OC)CC1 (24)
O(C)C1CC(CCC1)CNNC(O)C1CCC(N2NC(CC2C2CC3C(CC2)CCCC3)C2CCC(OC)CC2)CC1 (6)
O(C)C1CCC(CC1)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CCC(OC)CC1 (22)
O(C)C1CC(CCC1)CNNC(O)C1CCC(N2NC(CC2C2CC3C(CC2)CCCC3)C2CCC(CC2)CC)CC1 (5)
O(C)C1CCC(CC1)CNNC(O)C1CCC(N2NC(CC2C2CC3C(CC2)CCCC3)C2CCC(CC2)CC)CC1 (21)
O(C)C1CC(CCC1)CNNC(O)C1CCC(N2NC(CC2C2CC3C(CC2)CCCC3)C2CC(CCC2)C)CC1 (3)
O(C)C1CCC(CC1)CNNC(O)C1CCC(N2NC(CC2C2CC3C(CC2)CCCC3)C2CC(CCC2)C)CC1 (19)
O(C)C1CCC(CC1)CNNC(O)C1CCC(N2NC(CC2C2CC3C(CC2)CCCC3)C2CCCCC2C)CC1 (18)
O(C)C1CC(CCC1)CNNC(O)C1CCC(N2NC(CC2C2CC3C(CC2)CCCC3)C2CCCCC2C)CC1 (2)
O(C)C1CC(CCC1)CNNC(O)C1CCC(N2NC(CC2C2CC3C(CC2)CCCC3)C2CCC(CC2)C)CC1 (4)
O(C)C1CCC(CC1)CNNC(O)C1CCC(N2NC(CC2C2CC3C(CC2)CCCC3)C2CCC(CC2)C)CC1 (20)
BrC1CCC(CC1)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CCC(OC)CC1 (32)
AM1_dipolAM1_E AM1_Eele AM1_HF AM1_HOMAM1_LUMapol ASA_H glob logP(o/w)
6.533198 -186807 -1738541 0.96387 -8.25333 -0.5472 118.7621 1009.352 0.057107 5.61948
1.858415 -186807 -1735157 1.35907 -8.30108 -0.55727 118.7621 1024.565 0.048702 5.61948
1.073416 -153895 -1352155 105.8346 -8.37812 -0.62052 107.0754 894.8806 0.070576 7.325
0.869465 -153896 -1341222 105.4861 -8.34659 -0.59311 107.0754 902.2042 0.05554 7.325
3.08469 -153893 -1365860 113.315 -8.38777 -0.44967 107.0754 891.9198 0.072273 7.325
1.952927 -153894 -1354792 108.9909 -8.35338 -0.42582 107.0754 893.5531 0.056833 7.325
2.096386 -153896 -1349801 113.5477 -8.33455 -0.63104 107.0754 892.5385 0.071067 7.325
1.891949 -153896 -1338947 105.0933 -8.30175 -0.60452 107.0754 902.4323 0.055984 7.325
1.994531 -164765 -1418353 61.77938 -8.47874 -0.82191 106.9656 902.954 0.07023 7.119
1.398606 -151329 -1346311 143.7775 -8.36389 -0.59338 108.6984 913.7357 0.070537 7.764
2.259889 -164765 -1407280 61.42472 -8.44571 -0.79701 106.9656 907.1089 0.055258 7.119
2.104189 -151329 -1343581 143.5942 -8.34157 -0.63775 108.6984 911.0212 0.070848 7.764
0.759045 -151329 -1335403 143.4365 -8.33235 -0.56642 108.6984 919.9224 0.055483 7.764
1.166994 -159631 -1403970 138.3077 -8.41406 -0.79342 110.2116 925.4203 0.070321 7.997
4.146133 -151330 -1316598 142.2575 -8.45072 -0.64368 108.6984 918.0049 0.046438 7.764
2.039144 -150856 -1341294 155.6163 -8.36794 -0.6966 109.5684 923.3554 0.070609 7.97
1.836728 -159632 -1392951 137.9511 -8.38387 -0.76826 110.2116 940.2202 0.055405 7.997
3.738672 -143025 -1267870 149.8124 -8.37764 -0.42115 107.1852 900.1361 0.055 7.531
1.634607 -143025 -1278739 150.3048 -8.23972 -0.456 107.1852 894.3514 0.056025 7.531
4.750765 -168459 -1533491 64.87148 -8.31478 -0.52721 114.0645 967.6577 0.064806 7.263
1.495078 -157591 -1442050 106.4579 -8.12744 -0.4311 114.1743 964.5482 0.05203 7.469
4.210945 -153998 -1401275 112.6164 -8.17266 -0.47033 111.0808 927.6168 0.061953 7.128
1.217247 -153999 -1390776 112.108 -8.14429 -0.4383 111.0808 941.3289 0.055481 7.128
3.21078 -150212 -1395597 137.1122 -8.22674 -0.46629 113.3723 943.9874 0.064236 8.331
1.87335 -150212 -1383778 136.7889 -8.19511 -0.4447 113.3723 954.0579 0.049708 8.331
3.901806 -146620 -1323296 142.1379 -8.35989 -0.39093 110.2788 934.5211 0.054299 7.889
1.901884 -146619 -1333883 142.7492 -8.22266 -0.44943 110.2788 929.202 0.050879 7.889
1.852001 -146617 -1348625 144.952 -8.36673 -0.47054 110.2788 901.7185 0.059839 7.889
3.941856 -146617 -1334299 144.4761 -8.4969 -0.38779 110.2788 925.8875 0.063954 7.889
3.208355 -146619 -1342010 142.8784 -8.22181 -0.46596 110.2788 918.9263 0.066267 7.889
1.858376 -146619 -1331120 143.4741 -8.19224 -0.44441 110.2788 927.7195 0.053769 7.889
1.88103 -150856 -1330409 155.2717 -8.33552 -0.67136 109.5684 923.8886 0.055703 7.97
logS mr vol PIC50
-5.77914 18.3465 604.625 -1.97918
-5.77914 18.3465 605.5 -1.96956
-5.95653 16.37891 529.25 -1.90374
-5.95653 16.37891 528.75 -1.88925
-6.26998 16.382 526.625 -1.84733
-6.26998 16.382 528.75 -1.81644
-5.95653 16.37891 528.875 -1.78383
-5.95653 16.37891 528.5 -1.74927
-6.07845 16.4463 530.875 -1.74539
-6.39812 16.80655 541.375 -1.70995
-6.07845 16.4463 534.625 -1.70655
-6.39812 16.80655 540.75 -1.62798
-6.39812 16.80655 542.125 -1.60638
-6.96163 17.30467 556.875 -1.54704
-6.39812 16.80655 543.625 -1.53706
-6.72637 17.05246 551.375 -1.50311
-6.96163 17.30467 555.5 -1.48073
-6.77496 16.27996 526.625 -1.32139
-6.77496 16.27996 526 -1.26458
-6.22461 17.49976 572.625 -1.20058
-6.10269 17.3963 568.125 -1.13956
-5.77548 16.9377 552 -1.00732
-5.77548 16.9377 551.375 -0.98632
-7.8054 17.18663 558.5 -0.88762
-7.8054 17.18663 562 -0.8014
-7.29018 16.71647 542.75 -0.4609
-7.29018 16.71647 542.875 -0.38917
-7.29018 16.71956 543.75 -0.21219
-7.29018 16.71956 544.875 -0.18184
-7.29018 16.71647 543.875 0.161151
-7.29018 16.71647 540.875 0.537602
-6.72637 17.05246 550 0.920819
mol
FC1CCC(CC1OC)CNNC(O)C1CCC(N2NC(CC2C2CC3C(CC2)CCCC3)C2CC(OC)C(OC)C(OC)C2)CC1 (7)
FC1CC(CCC1OC)CNNC(O)C1CCC(N2NC(CC2C2CC3C(CC2)CCCC3)C2CC(OC)C(OC)C(OC)C2)CC1 (23)
FC1CC(CCC1)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CC(OC)CCC1 (10)
FC1CC(CCC1)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CCC(OC)CC1 (26)
FC1CCCCC1C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CC(OC)CCC1 (9)
FC1CCCCC1C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CCC(OC)CC1 (25)
FC1CCC(CC1)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CC(OC)CCC1 (11)
FC1CCC(CC1)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CCC(OC)CC1 (27)
FC1CC(CC(F)C1)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CC(OC)CCC1 (12)
ClC1CC(CCC1)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CC(OC)CCC1 (13)
FC1CC(CC(F)C1)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CCC(OC)CC1 (28)
ClC1CCC(CC1)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CC(OC)CCC1 (14)
ClC1CC(CCC1)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CCC(OC)CC1 (29)
ClC1CC(CCC1Cl)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CC(OC)CCC1 (15)
ClC1CCC(CC1)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CCC(OC)CC1 (30)
BrC1CCC(CC1)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CC(OC)CCC1 (16)
ClC1CC(CCC1Cl)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CCC(OC)CC1 (31)
O(C)C1CC(CCC1)CNNC(O)C1CCC(N2NC(CC2C2CC3C(CC2)CCCC3)C2CCCCC2)CC1 (1)
O(C)C1CCC(CC1)CNNC(O)C1CCC(N2NC(CC2C2CC3C(CC2)CCCC3)C2CCCCC2)CC1 (17)
FC1CCC(CC1OC)CNNC(O)C1CCC(N2NC(CC2C2CC3C(CC2)CCCC3)C2CC(OCC)CCC2)CC1 (8)
O(CC)C1CCC(CC1)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CCC(OC)CC1 (24)
O(C)C1CC(CCC1)CNNC(O)C1CCC(N2NC(CC2C2CC3C(CC2)CCCC3)C2CCC(OC)CC2)CC1 (6)
O(C)C1CCC(CC1)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CCC(OC)CC1 (22)
O(C)C1CC(CCC1)CNNC(O)C1CCC(N2NC(CC2C2CC3C(CC2)CCCC3)C2CCC(CC2)CC)CC1 (5)
O(C)C1CCC(CC1)CNNC(O)C1CCC(N2NC(CC2C2CC3C(CC2)CCCC3)C2CCC(CC2)CC)CC1 (21)
O(C)C1CC(CCC1)CNNC(O)C1CCC(N2NC(CC2C2CC3C(CC2)CCCC3)C2CC(CCC2)C)CC1 (3)
O(C)C1CCC(CC1)CNNC(O)C1CCC(N2NC(CC2C2CC3C(CC2)CCCC3)C2CC(CCC2)C)CC1 (19)
O(C)C1CCC(CC1)CNNC(O)C1CCC(N2NC(CC2C2CC3C(CC2)CCCC3)C2CCCCC2C)CC1 (18)
O(C)C1CC(CCC1)CNNC(O)C1CCC(N2NC(CC2C2CC3C(CC2)CCCC3)C2CCCCC2C)CC1 (2)
O(C)C1CC(CCC1)CNNC(O)C1CCC(N2NC(CC2C2CC3C(CC2)CCCC3)C2CCC(CC2)C)CC1 (4)
O(C)C1CCC(CC1)CNNC(O)C1CCC(N2NC(CC2C2CC3C(CC2)CCCC3)C2CCC(CC2)C)CC1 (20)
BrC1CCC(CC1)C1NN(C(C1)C1CC2C(CC1)CCCC2)C1CCC(CC1)C(O)NNCC1CCC(OC)CC1 (32)
test set 1
26,27,15,1,3,2

test set 2
23, 12, 29, 8, 5, 4

test set 3
10, 27, 14, 24, 21, 2

test set 4
10, 25, 15, 31, 3, 2

test set 5
23, 11, 29, 17, 21,4

test set 6
pengeluaran 29, 6, 8, 12, 16, 21,24.
24.21, 17, 13,10,6 ,30.27
21, 17, 13,10,6 ,4.27

10, 28, 30,

31, 16, 3, 8