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8422 8423 8424 8425 8426 8427 8428 8429 8430 8431 8432 8433 8434 8435 8436 8437 8438 8439 8440 8441 8442 8443 8444 8445 8446 8447 8448 8449 8450 8451 8452 8453 8454 8455 8456 8457 8458 8459 8460 8461 8462 8463 8464 8465 8466 8467 8468 8469 8470 8471 8472 8473 8474 8475 8476 8477 8478 8479 8480 8481 8482 8483 8484 8485 8486 8487 8488 8489 8490 8491 8492 8493 8494 8495 8496 8497 8498 8499 8500 8501 8502 8503 8504 8505 8506 8507 8508 8509 8510 8511 8512 8513 8514 8515 8516 8517 8518 8519 8520 8521 8522 8523 8524 8525 8526 8527 8528 8529 8530 8531 8532 8533 8534 8535 8536 8537 8538 8539 8540 8541 8542 8543 8544 8545 8546 8547 8548 8549 8550 8551 8552 8553 8554 8555 8556 8557 8558 8559 8560 8561 8562 8563 8564 8565 8566 8567 8568 8569 8570 8571 8572 8573 8574 8575 8576 8577 8578 8579 8580 8581 8582 8583 8584 8585 8586 8587 8588 8589 8590 8591 8592 8593 8594 8595 8596 8597 8598 8599 8600 8601 8602 8603 8604 8605 8606 8607 8608 8609 8610 8611 8612 8613 8614 8615 8616 8617 8618 8619 8620 8621 8622 8623 8624 8625 8626 8627 8628 8629 8630 8631 8632 8633 8634 8635 8636 8637 8638 8639 8640 8641 8642 8643 8644 8645 8646 8647 8648 8649 8650 8651 8652 8653 8654 8655 8656 8657 8658 8659 8660 8661 8662 8663 8664 8665 8666 8667 8668 8669 8670 8671 8672 8673 8674 8675 8676 8677 8678 8679 8680 8681 8682 8683 8684 8685 8686 8687 8688 8689 8690 8691 8692 8693 8694 8695 8696 8697 8698 8699 8700 8701 8702 8703 8704 8705 8706 8707 8708 8709 8710 8711 8712 8713 8714 8715 8716 8717 8718 8719 8720 8721 8722 8723 8724 8725 8726 8727 8728 8729 8730 8731 8732 8733 8734 8735 8736 8737 8738 8739 8740 8741 8742 8743 8744 8745 8746 8747 8748 8749 8750 8751 8752 8753 8754 8755 8756 8757 8758 8759 8760 8761 8762 8763 8764 8765 8766 8767 8768 8769 8770 8771 8772 8773 8774 8775 8776 8777 8778 8779 8780 8781 8782 8783 8784 8785 8786 8787 8788 8789 8790 8791 8792 8793 8794 8795 8796 8797 8798 8799 8800 8801 8802 8803 8804 8805 8806 8807 8808 8809 8810 8811 8812 8813 8814 8815 8816 8817 8818 8819 8820 8821 8822 8823 8824 8825 8826 8827 8828 8829 8830 8831 8832 8833 8834 8835 8836 8837 8838 8839 8840 8841 8842 8843 8844 8845 8846 8847 8848 8849 8850 8851 8852 8853 8854 8855 8856 8857 8858 8859 8860 8861 8862 8863 8864 8865 8866 8867 8868 8869 8870 8871 8872 8873 8874 8875 8876 8877 8878 8879 8880 8881 8882 8883 8884 8885 8886 8887 8888 8889 8890 8891 8892 8893 8894 8895 8896 8897 8898 8899 8900 8901 8902 8903 8904 8905 8906 8907 8908 8909 8910 8911 8912 8913 8914 8915 8916 8917 8918 8919 8920 8921 8922 8923 8924 8925 8926 8927 8928 8929 8930 8931 8932 8933 8934 8935 8936 8937 8938 8939 8940 8941 8942 8943 8944 8945 8946 8947 8948 8949 8950 8951 8952 8953 8954 8955 8956 8957 8958 8959 8960 8961 8962 8963 8964 8965 8966 8967 8968 8969 8970 8971 8972 8973 8974 8975 8976 8977 8978 8979 8980 8981 8982 8983 8984 8985 8986 8987 8988 8989 8990 8991 8992 8993 8994 8995 8996 8997 8998 8999 9000 9001 9002 9003 9004 9005 9006 9007 9008 9009 9010 9011 9012 9013 9014 9015 9016 9017 9018 9019 9020 9021 9022 9023 9024 9025 9026 9027 9028 9029 9030 9031 9032 9033 9034 9035 9036 9037 9038 9039 9040 9041 9042 9043 9044 9045 9046 9047 9048 9049 9050 9051 9052 9053 9054 9055 9056 9057 9058 9059 9060 9061 9062
|
(dp1
S'ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl'
p2
(dp3
I0
F-0.069171898066997528
sI1
F0.12652917206287384
sI2
F0.091799311339855194
sI3
F-0.079984694719314575
sI4
F0.091799311339855194
sI5
F0.12652917206287384
sI6
F-0.069171898066997528
sI7
F-0.069171898066997528
sI8
F-0.079984694719314575
sI9
F-0.069171898066997528
ssS'CCC(=O)C'
p4
(dp5
I0
F-0.05844338983297348
sI1
F0.0029305291827768087
sI2
F0.12906503677368164
sI3
F-0.30004239082336426
sI4
F-0.0056791785173118114
ssS'CCCCCBr'
p6
(dp7
I0
F-0.065381892025470734
sI1
F-0.056142639368772507
sI2
F-0.052773091942071915
sI3
F-0.043527401983737946
sI4
F0.003125129034742713
sI5
F-0.092807799577713013
ssS'CCC(=O)O'
p8
(dp9
I0
F-0.054840032011270523
sI1
F0.042490575462579727
sI2
F0.30255845189094543
sI3
F-0.25249806046485901
sI4
F-0.48123791813850403
ssS'CC(C)(O)C(Cl)(Cl)Cl'
p10
(dp11
I0
F-0.03209836408495903
sI1
F0.10597661137580872
sI2
F-0.03209836408495903
sI3
F-0.38600525259971619
sI4
F0.21770918369293213
sI5
F-0.080410435795783997
sI6
F-0.080410435795783997
sI7
F-0.080410435795783997
ssS'OC(=O)CS'
p12
(dp13
I0
F-0.48062974214553833
sI1
F0.31268426775932312
sI2
F-0.25149697065353394
sI3
F0.088285282254219055
sI4
F-0.16754712164402008
ssS'CCCC(O)C(CC)CO'
p14
(dp15
I0
F-0.06528734415769577
sI1
F-0.053700689226388931
sI2
F-0.026907650753855705
sI3
F0.05896373838186264
sI4
F-0.39275160431861877
sI5
F0.0077158557251095772
sI6
F-0.048638232052326202
sI7
F-0.064937397837638855
sI8
F0.04833589494228363
sI9
F-0.39598613977432251
ssS'CCC[N+](=O)[O-]'
p16
(dp17
I0
F-0.059129111468791962
sI1
F0.0092718508094549179
sI2
F0.20315420627593994
sI3
F0.019428124651312828
sI4
F-0.26454883813858032
sI5
F-0.26454883813858032
ssS'CN(C)C'
p18
(dp19
I0
F-0.014001045376062393
sI1
F-0.31243196129798889
sI2
F-0.014001045376062393
sI3
F-0.014001045376062393
ssS'CN(CCCl)CCCl'
p20
(dp21
I0
F-0.013294178992509842
sI1
F-0.3040023148059845
sI2
F0.011499310843646526
sI3
F0.035055909305810928
sI4
F-0.12532144784927368
sI5
F0.011499310843646526
sI6
F0.035055909305810928
sI7
F-0.12532144784927368
ssS'FC(Cl)Cl'
p22
(dp23
I0
F-0.21187753975391388
sI1
F0.24671721458435059
sI2
F-0.06852644681930542
sI3
F-0.06852644681930542
ssS'CCOCCOC(=O)C'
p24
(dp25
I0
F-0.041561197489500046
sI1
F0.043898764997720718
sI2
F-0.37820073962211609
sI3
F0.080823831260204315
sI4
F0.11459729075431824
sI5
F-0.46342253684997559
sI6
F0.30220729112625122
sI7
F-0.25263336300849915
sI8
F0.033946115523576736
ssS'CCCCS'
p26
(dp27
I0
F-0.065353214740753174
sI1
F-0.055395174771547318
sI2
F-0.044664982706308365
sI3
F-0.0098014818504452705
sI4
F-0.17936410009860992
ssS'ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl'
p28
(dp29
I0
F-0.081257350742816925
sI1
F0.078478239476680756
sI2
F0.079624854028224945
sI3
F-0.083725929260253906
sI4
F0.19136212766170502
sI5
F-0.088800884783267975
sI6
F-0.088800884783267975
sI7
F0.079624854028224945
sI8
F-0.083725929260253906
sI9
F0.078478239476680756
sI10
F-0.081257350742816925
ssS'CC(=C)C(=O)O'
p30
(dp31
I0
F-0.033170878887176514
sI1
F0.02670677937567234
sI2
F-0.088881403207778931
sI3
F0.3301633894443512
sI4
F-0.24682214856147766
sI5
F-0.47789695858955383
ssS'BrCC=C'
p32
(dp33
I0
F-0.088305622339248657
sI1
F0.020898846909403801
sI2
F-0.081197112798690796
sI3
F-0.10224656015634537
ssS'FC(=C)F'
p34
(dp35
I0
F-0.17410452663898468
sI1
F0.26268887519836426
sI2
F-0.033237393945455551
sI3
F-0.17410452663898468
ssS'CCCCO'
p36
(dp37
I0
F-0.065298311412334442
sI1
F-0.053989142179489136
sI2
F-0.030139798298478127
sI3
F0.043042287230491638
sI4
F-0.39637675881385803
ssS'CCCCN'
p38
(dp39
I0
F-0.065335430204868317
sI1
F-0.054970748722553253
sI2
F-0.041155293583869934
sI3
F-0.0077376393601298332
sI4
F-0.33047369122505188
ssS'CCCCC'
p40
(dp41
I0
F-0.065382547676563263
sI1
F-0.056181721389293671
sI2
F-0.0538313128054142
sI3
F-0.056181721389293671
sI4
F-0.065382547676563263
ssS'CC1COC(=O)O1'
p42
(dp43
I0
F-0.024072343483567238
sI1
F0.13675279915332794
sI2
F0.13173270225524902
sI3
F-0.43034571409225464
sI4
F0.50828993320465088
sI5
F-0.20312131941318512
sI6
F-0.42763581871986389
ssS'CC(C)OCCO'
p44
(dp45
I0
F-0.038951568305492401
sI1
F0.051954552531242371
sI2
F-0.038951568305492401
sI3
F-0.3764156699180603
sI4
F0.070068910717964172
sI5
F0.066515654325485229
sI6
F-0.39398008584976196
ssS'OC(=O)C(F)(F)F'
p46
(dp47
I0
F-0.47458115220069885
sI1
F0.41037073731422424
sI2
F-0.24153831601142883
sI3
F0.49024030566215515
sI4
F-0.16037113964557648
sI5
F-0.16037113964557648
sI6
F-0.16037113964557648
ssS'CCCN(CCC)CCC'
p48
(dp49
I0
F-0.0641627237200737
sI1
F-0.04327782616019249
sI2
F-0.0021371387410908937
sI3
F-0.30336886644363403
sI4
F-0.0021371387410908937
sI5
F-0.04327782616019249
sI6
F-0.0641627237200737
sI7
F-0.0021371387410908937
sI8
F-0.04327782616019249
sI9
F-0.0641627237200737
ssS'COC(=O)C=C'
p50
(dp51
I0
F0.080929405987262726
sI1
F-0.4658665657043457
sI2
F0.32936203479766846
sI3
F-0.24696367979049683
sI4
F0.016033586114645004
sI5
F-0.091844499111175537
ssS'CCC#N'
p52
(dp53
I0
F-0.052217140793800354
sI1
F0.032222360372543335
sI2
F0.061834231019020081
sI3
F-0.19835840165615082
ssS'CCC(C)C(N)C(=O)O'
p54
(dp55
I0
F-0.065054334700107574
sI1
F-0.051516104489564896
sI2
F-0.018481409177184105
sI3
F-0.060455683618783951
sI4
F0.10569214820861816
sI5
F-0.31821727752685547
sI6
F0.32024669647216797
sI7
F-0.25058797001838684
sI8
F-0.48007872700691223
ssS'BrCC(Br)Br'
p56
(dp57
I0
F-0.090667806565761566
sI1
F0.025582727044820786
sI2
F0.079387679696083069
sI3
F-0.075563795864582062
sI4
F-0.075563795864582062
ssS'CCC#C'
p58
(dp59
I0
F-0.054297987371683121
sI1
F0.0057572964578866959
sI2
F-0.10703519731760025
sI3
F-0.12011986970901489
ssS'O=C1CCCCC1'
p60
(dp61
I0
F-0.29971790313720703
sI1
F0.13241133093833923
sI2
F0.0060707442462444305
sI3
F-0.046362634748220444
sI4
F-0.052462298423051834
sI5
F-0.046362634748220444
sI6
F0.0060707442462444305
ssS'CCCC(=O)O'
p62
(dp63
I0
F-0.064824089407920837
sI1
F-0.045652799308300018
sI2
F0.045062016695737839
sI3
F0.30282893776893616
sI4
F-0.25248607993125916
sI5
F-0.48123049736022949
ssS'C=CC#N'
p64
(dp65
I0
F-0.088548682630062103
sI1
F0.0084936292842030525
sI2
F0.0905313640832901
sI3
F-0.19312125444412231
ssS'CCCC(=O)C'
p66
(dp67
I0
F-0.06496032327413559
sI1
F-0.049251284450292587
sI2
F0.0055146254599094391
sI3
F0.12932953238487244
sI4
F-0.30003121495246887
sI5
F-0.0056681409478187561
ssS'CC1=CCC(C(C)(C)O)CC1'
p68
(dp69
I0
F-0.043934877961874008
sI1
F-0.07729002833366394
sI2
F-0.085225947201251984
sI3
F-0.029230294749140739
sI4
F-0.0091959387063980103
sI5
F0.06223788857460022
sI6
F-0.03606821596622467
sI7
F-0.03606821596622467
sI8
F-0.39017057418823242
sI9
F-0.043690800666809082
sI10
F-0.031927399337291718
ssS'CC(C)C=O'
p70
(dp71
I0
F-0.056095976382493973
sI1
F0.0089000444859266281
sI2
F-0.056095976382493973
sI3
F0.12201601266860962
sI4
F-0.3031119704246521
ssS'CCCCCCCCBr'
p72
(dp73
I0
F-0.065382376313209534
sI1
F-0.056171663105487823
sI2
F-0.053568635135889053
sI3
F-0.053315542638301849
sI4
F-0.053277116268873215
sI5
F-0.052510429173707962
sI6
F-0.043517343699932098
sI7
F0.0031253020279109478
sI8
F-0.092807799577713013
ssS'CCC1(C(C)C)C(=O)NC(=O)NC1=O'
p74
(dp75
I0
F-0.063832834362983704
sI1
F-0.03229048103094101
sI2
F0.13040220737457275
sI3
F-0.023589063435792923
sI4
F-0.061230603605508804
sI5
F-0.061230603605508804
sI6
F0.24345973134040833
sI7
F-0.27334216237068176
sI8
F-0.27681368589401245
sI9
F0.32763215899467468
sI10
F-0.24792641401290894
sI11
F-0.27681368589401245
sI12
F0.24345973134040833
sI13
F-0.27334216237068176
ssS'FC(F)(F)Cl'
p76
(dp77
I0
F-0.15568092465400696
sI1
F0.47532498836517334
sI2
F-0.15568092465400696
sI3
F-0.15568092465400696
sI4
F-0.0082822190597653389
ssS'CC(O)CO'
p78
(dp79
I0
F-0.036680124700069427
sI1
F0.074238650500774384
sI2
F-0.39102926850318909
sI3
F0.068784795701503754
sI4
F-0.39370006322860718
ssS'OCC(C)OCC(C)O'
p80
(dp81
I0
F-0.39368978142738342
sI1
F0.069062016904354095
sI2
F0.077851153910160065
sI3
F-0.036400821059942245
sI4
F-0.37345239520072937
sI5
F0.072759002447128296
sI6
F0.074529722332954407
sI7
F-0.036669816821813583
sI8
F-0.39101874828338623
ssS'CC1CO1'
p82
(dp83
I0
F-0.036390498280525208
sI1
F0.078142404556274414
sI2
F0.073036409914493561
sI3
F-0.37343162298202515
ssS'OCCCl'
p84
(dp85
I0
F-0.39513832330703735
sI1
F0.056629881262779236
sI2
F0.045515261590480804
sI3
F-0.124217689037323
ssS'CCCC(O)C#C'
p86
(dp87
I0
F-0.065251722931861877
sI1
F-0.052745640277862549
sI2
F-0.015855470672249794
sI3
F0.11399835348129272
sI4
F-0.38039582967758179
sI5
F-0.07512713223695755
sI6
F-0.11735064536333084
ssS'C=CC1CCC=CC1'
p88
(dp89
I0
F-0.10279209911823273
sI1
F-0.08831518143415451
sI2
F-0.019865276291966438
sI3
F-0.043196830898523331
sI4
F-0.03450172021985054
sI5
F-0.088495843112468719
sI6
F-0.087954066693782806
sI7
F-0.028742942959070206
ssS'CCCBr'
p90
(dp91
I0
F-0.064585760235786438
sI1
F-0.046380072832107544
sI2
F0.0028627968858927488
sI3
F-0.092818640172481537
ssS'CN=O'
p92
(dp93
I0
F0.07002672553062439
sI1
F-0.073374472558498383
sI2
F-0.15112568438053131
ssS'OC(=O)CCCCC1SCC2NC(=O)NC12'
p94
(dp95
I0
F-0.48123037815093994
sI1
F0.30283957719802856
sI2
F-0.25248587131500244
sI3
F0.04532444104552269
sI4
F-0.042748041450977325
sI5
F-0.051614761352539062
sI6
F-0.039197012782096863
sI7
F0.027182340621948242
sI8
F-0.15412858128547668
sI9
F0.016122795641422272
sI10
F0.06097957119345665
sI11
F-0.332477867603302
sI12
F0.3149363100528717
sI13
F-0.2488873302936554
sI14
F-0.33220338821411133
sI15
F0.063510283827781677
ssS'CCCc1[nH]c(=S)[nH]c(=O)c1'
p96
(dp97
I0
F-0.065010592341423035
sI1
F-0.050669394433498383
sI2
F-0.012622837908565998
sI3
F0.022617843002080917
sI4
F-0.33587437868118286
sI5
F0.17697876691818237
sI6
F-0.040316317230463028
sI7
F-0.29924860596656799
sI8
F0.25136139988899231
sI9
F-0.26947978138923645
sI10
F0.022709036245942116
ssS'COC(N)(OC)OC'
p98
(dp99
I0
F0.04280722513794899
sI1
F-0.31773889064788818
sI2
F0.34691637754440308
sI3
F-0.2540496289730072
sI4
F-0.31773889064788818
sI5
F0.04280722513794899
sI6
F-0.31773889064788818
sI7
F0.04280722513794899
ssS'CC1CCC(C(C)C)CC1'
p100
(dp101
I0
F-0.062509365379810333
sI1
F-0.044259466230869293
sI2
F-0.050437390804290771
sI3
F-0.049949560314416885
sI4
F-0.039090622216463089
sI5
F-0.04428621381521225
sI6
F-0.062508814036846161
sI7
F-0.062508814036846161
sI8
F-0.049949560314416885
sI9
F-0.050437390804290771
ssS'CC1OCCC1'
p102
(dp103
I0
F-0.038678109645843506
sI1
F0.054739054292440414
sI2
F-0.37850743532180786
sI3
F0.047013018280267715
sI4
F-0.027134118601679802
sI5
F-0.024818167090415955
ssS'CBr'
p104
(dp105
I0
F-0.0084787821397185326
sI1
F-0.096551500260829926
ssS'Nc1cc[nH]c(=O)n1'
p106
(dp107
I0
F-0.38348373770713806
sI1
F0.13014516234397888
sI2
F-0.0034273166675120592
sI3
F0.0092624407261610031
sI4
F-0.31256145238876343
sI5
F0.34634870290756226
sI6
F-0.24583902955055237
sI7
F-0.17634643614292145
ssS'CC(=O)OCC(COC(=O)C)OC(=O)C'
p108
(dp109
I0
F0.033947143703699112
sI1
F0.30226168036460876
sI2
F-0.25263234972953796
sI3
F-0.46178257465362549
sI4
F0.13163720071315765
sI5
F0.16957241296768188
sI6
F0.13163720071315765
sI7
F-0.46178257465362549
sI8
F0.30226168036460876
sI9
F-0.25263234972953796
sI10
F0.033947143703699112
sI11
F-0.45524990558624268
sI12
F0.30265256762504578
sI13
F-0.25261825323104858
sI14
F0.033961094915866852
ssS'CCC(C)(C)C'
p110
(dp111
I0
F-0.064883358776569366
sI1
F-0.051253169775009155
sI2
F-0.038523115217685699
sI3
F-0.06018408015370369
sI4
F-0.06018408015370369
sI5
F-0.06018408015370369
ssS'OC(=O)c1oc(C(=O)O)cc(=O)c1'
p112
(dp113
I0
F-0.47537112236022949
sI1
F0.37146452069282532
sI2
F-0.24266397953033447
sI3
F0.21576179563999176
sI4
F-0.44175279140472412
sI5
F0.21576179563999176
sI6
F0.37146452069282532
sI7
F-0.24266397953033447
sI8
F-0.47537112236022949
sI9
F0.0359993577003479
sI10
F0.18612667918205261
sI11
F-0.289654940366745
sI12
F0.0359993577003479
ssS'CCC(C)(C)O'
p114
(dp115
I0
F-0.06266416609287262
sI1
F-0.027553379535675049
sI2
F0.058869864791631699
sI3
F-0.036365993320941925
sI4
F-0.036365993320941925
sI5
F-0.39048287272453308
ssS'CCCCC(CC)CN'
p116
(dp117
I0
F-0.065382197499275208
sI1
F-0.056160714477300644
sI2
F-0.0532577745616436
sI3
F-0.049263469874858856
sI4
F-0.029341116547584534
sI5
F-0.052107781171798706
sI6
F-0.065070949494838715
sI7
F-0.0048966100439429283
sI8
F-0.33019757270812988
ssS'CCCCC(CC)CO'
p118
(dp119
I0
F-0.065382190048694611
sI1
F-0.056160081177949905
sI2
F-0.053220443427562714
sI3
F-0.048278957605361938
sI4
F-0.018376583233475685
sI5
F-0.051123101264238358
sI6
F-0.065033614635467529
sI7
F0.045866250991821289
sI8
F-0.3960883617401123
ssS'OCC1OCCC1'
p120
(dp121
I0
F-0.39367839694023132
sI1
F0.069335110485553741
sI2
F0.08061179518699646
sI3
F-0.3758317232131958
sI4
F0.047147907316684723
sI5
F-0.027031995356082916
sI6
F-0.022271951660513878
ssS'CC(=S)N'
p122
(dp123
I0
F-0.014288509264588356
sI1
F0.069536253809928894
sI2
F-0.066227659583091736
sI3
F-0.39355194568634033
ssS'Cc1[nH]c(=S)[nH]c(=O)c1'
p124
(dp125
I0
F-0.024172460660338402
sI1
F0.019527619704604149
sI2
F-0.336159348487854
sI3
F0.1769690066576004
sI4
F-0.04031648114323616
sI5
F-0.29924890398979187
sI6
F0.25135046243667603
sI7
F-0.26947999000549316
sI8
F0.022422462701797485
ssS'CCCCOCCOC(=O)C'
p126
(dp127
I0
F-0.065298154950141907
sI1
F-0.053979583084583282
sI2
F-0.029862863942980766
sI3
F0.046719454228878021
sI4
F-0.37791424989700317
sI5
F0.08083798736333847
sI6
F0.11459754407405853
sI7
F-0.46342253684997559
sI8
F0.30220729112625122
sI9
F-0.25263336300849915
sI10
F0.033946115523576736
ssS'CCCCCCCCCl'
p128
(dp129
I0
F-0.065382376313209534
sI1
F-0.056171663105487823
sI2
F-0.053568631410598755
sI3
F-0.053315326571464539
sI4
F-0.05326443538069725
sI5
F-0.052171710878610611
sI6
F-0.039611291140317917
sI7
F0.022295575588941574
sI8
F-0.1267169713973999
ssS'CCOC(=O)C(=C)C'
p130
(dp131
I0
F-0.030522692948579788
sI1
F0.088807694613933563
sI2
F-0.46264857053756714
sI3
F0.33259272575378418
sI4
F-0.24663522839546204
sI5
F0.026884768158197403
sI6
F-0.08887578547000885
sI7
F-0.03316517174243927
ssS'CCCCCCBr'
p132
(dp133
I0
F-0.065382376313209534
sI1
F-0.056171175092458725
sI2
F-0.053539615124464035
sI3
F-0.052520487457513809
sI4
F-0.043517515063285828
sI5
F0.0031253006309270859
sI6
F-0.092807799577713013
ssS'CN(C)CCCN'
p134
(dp135
I0
F-0.013694755733013153
sI1
F-0.30935132503509521
sI2
F-0.013694755733013153
sI3
F-0.0012816896196454763
sI4
F-0.028048247098922729
sI5
F-0.0065085962414741516
sI6
F-0.33042457699775696
ssS'CC(=O)C(C)(C)C'
p136
(dp137
I0
F-0.0051099951379001141
sI1
F0.13463291525840759
sI2
F-0.29943567514419556
sI3
F0.020217286422848701
sI4
F-0.05321735143661499
sI5
F-0.05321735143661499
sI6
F-0.05321735143661499
ssS'COCCOC'
p138
(dp139
I0
F0.035574823617935181
sI1
F-0.38229802250862122
sI2
F0.069601975381374359
sI3
F0.069601975381374359
sI4
F-0.38229802250862122
sI5
F0.035574823617935181
ssS'CCCOC=O'
p140
(dp141
I0
F-0.062136180698871613
sI1
F-0.021494913846254349
sI2
F0.09073224663734436
sI3
F-0.46791201829910278
sI4
F0.29257535934448242
sI5
F-0.25613883137702942
ssS'CCBr'
p142
(dp143
I0
F-0.055552758276462555
sI1
F0.00028051107074134052
sI2
F-0.093107670545578003
ssS'COCCOCCOC'
p144
(dp145
I0
F0.035574827343225479
sI1
F-0.38229772448539734
sI2
F0.069619134068489075
sI3
F0.070097237825393677
sI4
F-0.37666824460029602
sI5
F0.070097237825393677
sI6
F0.069619134068489075
sI7
F-0.38229772448539734
sI8
F0.035574827343225479
ssS'OC(=O)C1CCCCC1'
p146
(dp147
I0
F-0.48102644085884094
sI1
F0.305987149477005
sI2
F-0.25214987993240356
sI3
F0.05668659508228302
sI4
F-0.0399065762758255
sI5
F-0.052480656653642654
sI6
F-0.05325467512011528
sI7
F-0.052480656653642654
sI8
F-0.0399065762758255
ssS'CC1=CC(=O)CC(C)(C)C1'
p148
(dp149
I0
F-0.043473325669765472
sI1
F-0.069261550903320312
sI2
F-0.020028065890073776
sI3
F0.15567809343338013
sI4
F-0.2948441207408905
sI5
F0.015627805143594742
sI6
F-0.024469528347253799
sI7
F-0.059164434671401978
sI8
F-0.059164434671401978
sI9
F-0.026266681030392647
ssS'CCCCNCCO'
p150
(dp151
I0
F-0.065335303544998169
sI1
F-0.054962914437055588
sI2
F-0.040930915623903275
sI3
F-0.0048057427629828453
sI4
F-0.31445202231407166
sI5
F0.018403526395559311
sI6
F0.055543676018714905
sI7
F-0.39505445957183838
ssS'CCCC(C)C'
p152
(dp153
I0
F-0.065372593700885773
sI1
F-0.055928047746419907
sI2
F-0.051237083971500397
sI3
F-0.047142632305622101
sI4
F-0.062773779034614563
sI5
F-0.062773779034614563
ssS'CCC=C'
p154
(dp155
I0
F-0.061895992606878281
sI1
F-0.038200389593839645
sI2
F-0.092028200626373291
sI3
F-0.103093221783638
ssS'CCCC(C)CO'
p156
(dp157
I0
F-0.065370969474315643
sI1
F-0.055833466351032257
sI2
F-0.048786811530590057
sI3
F-0.020967734977602959
sI4
F-0.060317583382129669
sI5
F0.045612320303916931
sI6
F-0.3960990309715271
ssS'CC12C(=O)OC(=O)C1(C)C1CCC2O1'
p158
(dp159
I0
F-0.045227523893117905
sI1
F0.11009814590215683
sI2
F0.32287722826004028
sI3
F-0.25091692805290222
sI4
F-0.39212587475776672
sI5
F0.32287722826004028
sI6
F-0.25091692805290222
sI7
F0.11009814590215683
sI8
F-0.045227523893117905
sI9
F0.075103871524333954
sI10
F-0.023042039945721626
sI11
F-0.023042039945721626
sI12
F0.075103871524333954
sI13
F-0.37254670262336731
ssS'CC(C)N(CCO)C(C)C'
p160
(dp161
I0
F-0.049795001745223999
sI1
F0.0042208647355437279
sI2
F-0.049795001745223999
sI3
F-0.29626452922821045
sI4
F0.021954946219921112
sI5
F0.055819746106863022
sI6
F-0.39504417777061462
sI7
F0.0042208647355437279
sI8
F-0.049795001745223999
sI9
F-0.049795001745223999
ssS'C/C=C/C=C/C(=O)O'
p162
(dp163
I0
F-0.046678274869918823
sI1
F-0.087656736373901367
sI2
F-0.066294416785240173
sI3
F-0.055380459874868393
sI4
F0.023046970367431641
sI5
F0.32779920101165771
sI6
F-0.24711398780345917
sI7
F-0.4780738353729248
ssS'CC1(C)OC(=O)CC1C(=O)O'
p164
(dp165
I0
F-0.024160148575901985
sI1
F0.12038860470056534
sI2
F-0.024160148575901985
sI3
F-0.45869269967079163
sI4
F0.30687707662582397
sI5
F-0.25224226713180542
sI6
F0.062726624310016632
sI7
F0.10628713667392731
sI8
F0.31065171957015991
sI9
F-0.25195193290710449
sI10
F-0.480904221534729
ssS'CC(C)C1CCC(C)CC1=O'
p166
(dp167
I0
F-0.062082912772893906
sI1
F-0.037359077483415604
sI2
F-0.062082912772893906
sI3
F0.01993495412170887
sI4
F-0.042987782508134842
sI5
F-0.049589872360229492
sI6
F-0.037333160638809204
sI7
F-0.062085285782814026
sI8
F0.0089525086805224419
sI9
F0.13599710166454315
sI10
F-0.29938104748725891
ssS'O=C1NC2NC(=O)NC(=O)C2N1'
p168
(dp169
I0
F-0.24881564080715179
sI1
F0.31675881147384644
sI2
F-0.31539648771286011
sI3
F0.1340087503194809
sI4
F-0.3150482177734375
sI5
F0.32268485426902771
sI6
F-0.24834853410720825
sI7
F-0.27613994479179382
sI8
F0.25423821806907654
sI9
F-0.27201136946678162
sI10
F0.14875468611717224
sI11
F-0.3225536048412323
ssS'NNC(=S)N'
p170
(dp171
I0
F-0.24860727787017822
sI1
F-0.30117261409759521
sI2
F0.1774536669254303
sI3
F-0.039991665631532669
sI4
F-0.37526789307594299
ssS'CCCCOC(=O)CCC'
p172
(dp173
I0
F-0.065257236361503601
sI1
F-0.052929740399122238
sI2
F-0.018892742693424225
sI3
F0.091261200606822968
sI4
F-0.46567529439926147
sI5
F0.30526688694953918
sI6
F-0.2523004412651062
sI7
F0.045238707214593887
sI8
F-0.045647084712982178
sI9
F-0.064824000000953674
ssS'CC(C)C1(CC=C)C(=O)NC(=O)NC1=O'
p174
(dp175
I0
F-0.061218652874231339
sI1
F-0.023267263546586037
sI2
F-0.061218652874231339
sI3
F0.13404631614685059
sI4
F-0.011493412777781487
sI5
F-0.090146556496620178
sI6
F-0.10303238034248352
sI7
F0.24379262328147888
sI8
F-0.27332860231399536
sI9
F-0.27680325508117676
sI10
F0.32763248682022095
sI11
F-0.24792641401290894
sI12
F-0.27680325508117676
sI13
F0.24379262328147888
sI14
F-0.27332860231399536
ssS'CCC(C)OC(=O)C'
p176
(dp177
I0
F-0.061864778399467468
sI1
F-0.018892001360654831
sI2
F0.098709337413311005
sI3
F-0.027662167325615883
sI4
F-0.46287244558334351
sI5
F0.30238905549049377
sI6
F-0.25262326002120972
sI7
F0.033956035971641541
ssS'OCCNCCO'
p178
(dp179
I0
F-0.39505445957183838
sI1
F0.055545371025800705
sI2
F0.018499815836548805
sI3
F-0.31217122077941895
sI4
F0.018499815836548805
sI5
F0.055545371025800705
sI6
F-0.39505445957183838
ssS'BrCC#C'
p180
(dp181
I0
F-0.07860971987247467
sI1
F0.064235404133796692
sI2
F-0.095164075493812561
sI3
F-0.1192161813378334
ssS'ClCC=C'
p182
(dp183
I0
F-0.12221964448690414
sI1
F0.040106490254402161
sI2
F-0.077044673264026642
sI3
F-0.10189782083034515
ssS'OCC=C'
p184
(dp185
I0
F-0.39231783151626587
sI1
F0.060931224375963211
sI2
F-0.066496208310127258
sI3
F-0.1008131206035614
ssS'CCOCCOCCOC(=O)C'
p186
(dp187
I0
F-0.041562225669622421
sI1
F0.043841179460287094
sI2
F-0.37934669852256775
sI3
F0.069982707500457764
sI4
F0.070169597864151001
sI5
F-0.37552174925804138
sI6
F0.080956541001796722
sI7
F0.11459966748952866
sI8
F-0.4634225070476532
sI9
F0.30220729112625122
sI10
F-0.25263336300849915
sI11
F0.033946115523576736
ssS'NCCC(=O)O'
p188
(dp189
I0
F-0.32989272475242615
sI1
F0.0027834076900035143
sI2
F0.057590775191783905
sI3
F0.30412521958351135
sI4
F-0.25242894887924194
sI5
F-0.48119524121284485
ssS'CC(C)[N+](=O)[O-]'
p190
(dp191
I0
F0.0029377993196249008
sI1
F0.20717591047286987
sI2
F0.0029377993196249008
sI3
F0.021986236795783043
sI4
F-0.2642822265625
sI5
F-0.2642822265625
ssS'CSCCC(NC(=O)C)C(=O)O'
p192
(dp193
I0
F-0.018398582935333252
sI1
F-0.16533733904361725
sI2
F-0.0044929930008947849
sI3
F-0.012789789587259293
sI4
F0.12727805972099304
sI5
F-0.34294894337654114
sI6
F0.21707117557525635
sI7
F-0.27544596791267395
sI8
F0.01484408788383007
sI9
F0.32572644948959351
sI10
F-0.24999193847179413
sI11
F-0.47971707582473755
ssS'CCCCCC=O'
p194
(dp195
I0
F-0.065382175147533417
sI1
F-0.05615876242518425
sI2
F-0.053157497197389603
sI3
F-0.046666763722896576
sI4
F0.0030083677265793085
sI5
F0.11949019879102707
sI6
F-0.30340290069580078
ssS'COC(=O)C'
p196
(dp197
I0
F0.080575056374073029
sI1
F-0.469198077917099
sI2
F0.30184715986251831
sI3
F-0.25264677405357361
sI4
F0.033932831138372421
ssS'CCCCCCCCCC(=O)OCC'
p198
(dp199
I0
F-0.065382376313209534
sI1
F-0.056171663105487823
sI2
F-0.053568638861179352
sI3
F-0.053316026926040649
sI4
F-0.053305920213460922
sI5
F-0.053290568292140961
sI6
F-0.052748005837202072
sI7
F-0.042783357203006744
sI8
F0.045500248670578003
sI9
F0.30526742339134216
sI10
F-0.2523004412651062
sI11
F-0.46596920490264893
sI12
F0.088454589247703552
sI13
F-0.030535673722624779
ssS'CC(C)(C)O'
p200
(dp201
I0
F-0.036629565060138702
sI1
F0.056325856596231461
sI2
F-0.036629565060138702
sI3
F-0.036629565060138702
sI4
F-0.39076009392738342
ssS'CC(C)(C)N'
p202
(dp203
I0
F-0.047613374888896942
sI1
F0.0068573588505387306
sI2
F-0.047613374888896942
sI3
F-0.047613374888896942
sI4
F-0.32581609487533569
ssS'CCOC(=O)CC(C)C'
p204
(dp205
I0
F-0.03053567185997963
sI1
F0.088454775512218475
sI2
F-0.46596187353134155
sI3
F0.30552840232849121
sI4
F-0.25228855013847351
sI5
F0.047800995409488678
sI6
F-0.03663133829832077
sI7
F-0.062213514000177383
sI8
F-0.062213514000177383
ssS'CC=O'
p206
(dp207
I0
F-0.0087452307343482971
sI1
F0.11640528589487076
sI2
F-0.30371525883674622
ssS'CCC(=O)CC'
p208
(dp209
I0
F-0.058432202786207199
sI1
F0.0032130707986652851
sI2
F0.13186152279376984
sI3
F-0.29974064230918884
sI4
F0.0032130707986652851
sI5
F-0.058432202786207199
ssS'CC=C'
p210
(dp211
I0
F-0.047259803861379623
sI1
F-0.094879515469074249
sI2
F-0.10336124151945114
ssS'CCCCCCCCCCCCCCCCCCCC'
p212
(dp213
I0
F-0.065382376313209534
sI1
F-0.056171663105487823
sI2
F-0.053568638861179352
sI3
F-0.053316026926040649
sI4
F-0.053306140005588531
sI5
F-0.053305968642234802
sI6
F-0.053305968642234802
sI7
F-0.053305968642234802
sI8
F-0.053305968642234802
sI9
F-0.053305968642234802
sI10
F-0.053305968642234802
sI11
F-0.053305968642234802
sI12
F-0.053305968642234802
sI13
F-0.053305968642234802
sI14
F-0.053305968642234802
sI15
F-0.053306140005588531
sI16
F-0.053316026926040649
sI17
F-0.053568638861179352
sI18
F-0.056171663105487823
sI19
F-0.065382376313209534
ssS'C/C=C/C(=O)O'
p214
(dp215
I0
F-0.046417102217674255
sI1
F-0.080454088747501373
sI2
F0.018791116774082184
sI3
F0.3274649977684021
sI4
F-0.24712736904621124
sI5
F-0.47808212041854858
ssS'CC(=O)OCCOC(=O)C'
p216
(dp217
I0
F0.03394690528512001
sI1
F0.30224829912185669
sI2
F-0.25263255834579468
sI3
F-0.46224662661552429
sI4
F0.12539087235927582
sI5
F0.12539087235927582
sI6
F-0.46224662661552429
sI7
F0.30224829912185669
sI8
F-0.25263255834579468
sI9
F0.03394690528512001
ssS'CCCCCCCCC(=O)O'
p218
(dp219
I0
F-0.065382376313209534
sI1
F-0.056171663105487823
sI2
F-0.053568635135889053
sI3
F-0.05331580713391304
sI4
F-0.05329073965549469
sI5
F-0.052748095244169235
sI6
F-0.042789068073034286
sI7
F0.045323751866817474
sI8
F0.30283954739570618
sI9
F-0.25248587131500244
sI10
F-0.48123037815093994
ssS'OC(=O)CCSCCC(=O)O'
p220
(dp221
I0
F-0.4812084436416626
sI1
F0.30367967486381531
sI2
F-0.25245034694671631
sI3
F0.054384317249059677
sI4
F0.0037607832346111536
sI5
F-0.16080750524997711
sI6
F0.0037607832346111536
sI7
F0.054384317249059677
sI8
F0.30367967486381531
sI9
F-0.25245034694671631
sI10
F-0.4812084436416626
ssS'CC(C)C(N)C(=O)O'
p222
(dp223
I0
F-0.06071130558848381
sI1
F-0.021064290776848793
sI2
F-0.06071130558848381
sI3
F0.10543802380561829
sI4
F-0.31822595000267029
sI5
F0.32023587822914124
sI6
F-0.25058817863464355
sI7
F-0.48007884621620178
ssS'CCCC(C)C(=O)O'
p224
(dp225
I0
F-0.065356910228729248
sI1
F-0.055357158184051514
sI2
F-0.040440723299980164
sI3
F0.053857523947954178
sI4
F-0.0519430972635746
sI5
F0.30570504069328308
sI6
F-0.25216215848922729
sI7
F-0.48103401064872742
ssS'CC(C)(N)C(=O)O'
p226
(dp227
I0
F-0.036461744457483292
sI1
F0.10856626182794571
sI2
F-0.036461744457483292
sI3
F-0.31634992361068726
sI4
F0.32258975505828857
sI5
F-0.2502773106098175
sI6
F-0.4798906147480011
ssS'C=CCN(CC=C)CC=C'
p228
(dp229
I0
F-0.10180599242448807
sI1
F-0.077711433172225952
sI2
F0.016672074794769287
sI3
F-0.29242047667503357
sI4
F0.016672074794769287
sI5
F-0.077711433172225952
sI6
F-0.10180599242448807
sI7
F0.016672074794769287
sI8
F-0.077711433172225952
sI9
F-0.10180599242448807
ssS'CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O'
p230
(dp231
I0
F0.019119201228022575
sI1
F-0.26592636108398438
sI2
F0.3300366997718811
sI3
F-0.24769623577594757
sI4
F-0.27637070417404175
sI5
F0.24710181355476379
sI6
F-0.27297994494438171
sI7
F0.14667320251464844
sI8
F-0.03777264803647995
sI9
F-0.049678672105073929
sI10
F-0.083745293319225311
sI11
F-0.034743227064609528
sI12
F-0.049508586525917053
sI13
F-0.049211911857128143
sI14
F-0.030436620116233826
sI15
F0.24944014847278595
sI16
F-0.27275773882865906
ssS'FC(F)(Cl)C(F)(Cl)Cl'
p232
(dp233
I0
F-0.18133294582366943
sI1
F0.38297563791275024
sI2
F-0.18133294582366943
sI3
F-0.04104306548833847
sI4
F0.33525428175926208
sI5
F-0.19948947429656982
sI6
F-0.05751572921872139
sI7
F-0.05751572921872139
ssS'CC(=N/O)/C(=N\\O)C'
p234
(dp235
I0
F-0.016881335526704788
sI1
F0.10091620683670044
sI2
F-0.092322416603565216
sI3
F-0.41059592366218567
sI4
F0.10091620683670044
sI5
F-0.092322416603565216
sI6
F-0.41059592366218567
sI7
F-0.016881335526704788
ssS'C1CCOC1'
p236
(dp237
I0
F-0.02741413377225399
sI1
F-0.02741413377225399
sI2
F0.046638175845146179
sI3
F-0.38144940137863159
sI4
F0.046638175845146179
ssS'CCCCCCCCCCCCO'
p238
(dp239
I0
F-0.065382376313209534
sI1
F-0.056171663105487823
sI2
F-0.053568638861179352
sI3
F-0.053316026926040649
sI4
F-0.053306140005588531
sI5
F-0.053305968642234802
sI6
F-0.053305957466363907
sI7
F-0.053304526954889297
sI8
F-0.053221903741359711
sI9
F-0.051123730838298798
sI10
F-0.029877400025725365
sI11
F0.043052412569522858
sI12
F-0.39637657999992371
ssS'ClC(Cl)C(Cl)Cl'
p240
(dp241
I0
F-0.10236498713493347
sI1
F0.13734361529350281
sI2
F-0.10236498713493347
sI3
F0.13734361529350281
sI4
F-0.10236498713493347
sI5
F-0.10236498713493347
ssS'CCCCC1(CC)C(=O)NC(=O)NC1=O'
p242
(dp243
I0
F-0.065381594002246857
sI1
F-0.056122053414583206
sI2
F-0.052031371742486954
sI3
F-0.029708037152886391
sI4
F0.12814678251743317
sI5
F-0.032547298818826675
sI6
F-0.063843294978141785
sI7
F0.24319379031658173
sI8
F-0.27335411310195923
sI9
F-0.27682286500930786
sI10
F0.32763186097145081
sI11
F-0.24792641401290894
sI12
F-0.27682286500930786
sI13
F0.24319379031658173
sI14
F-0.27335411310195923
ssS'OCCSCCO'
p244
(dp245
I0
F-0.39551854133605957
sI1
F0.052123516798019409
sI2
F0.01662413589656353
sI3
F-0.15722185373306274
sI4
F0.01662413589656353
sI5
F0.052123516798019409
sI6
F-0.39551854133605957
ssS'NCCCC(=O)O'
p246
(dp247
I0
F-0.33045756816864014
sI1
F-0.0071682855486869812
sI2
F-0.030384596437215805
sI3
F0.046520035713911057
sI4
F0.3028891384601593
sI5
F-0.25248491764068604
sI6
F-0.48122978210449219
ssS'NC(=N)N'
p248
(dp249
I0
F-0.37033352255821228
sI1
F0.18252800405025482
sI2
F-0.26980164647102356
sI3
F-0.37033352255821228
ssS'BrC(Br)Br'
p250
(dp251
I0
F-0.063716903328895569
sI1
F0.12422102689743042
sI2
F-0.063716903328895569
sI3
F-0.063716903328895569
ssS'OCC#C'
p252
(dp253
I0
F-0.38366582989692688
sI1
F0.10346756130456924
sI2
F-0.078461632132530212
sI3
F-0.11764612793922424
ssS'CCC(CC)C(=O)O'
p254
(dp255
I0
F-0.064556829631328583
sI1
F-0.042779780924320221
sI2
F0.056163910776376724
sI3
F-0.042779780924320221
sI4
F-0.064556829631328583
sI5
F0.30596581101417542
sI6
F-0.25215029716491699
sI7
F-0.48102670907974243
ssS'OCCCCO'
p256
(dp257
I0
F-0.39637506008148193
sI1
F0.043137013912200928
sI2
F-0.027697445824742317
sI3
F-0.027697445824742317
sI4
F0.043137013912200928
sI5
F-0.39637506008148193
ssS'CN(C)N=O'
p258
(dp259
I0
F0.02763044647872448
sI1
F-0.2670154869556427
sI2
F0.02763044647872448
sI3
F0.051801040768623352
sI4
F-0.12515507638454437
ssS'[O-][N+](=O)C(Br)(CO)CO'
p260
(dp261
I0
F-0.26286807656288147
sI1
F0.042451042681932449
sI2
F-0.26286807656288147
sI3
F0.31903478503227234
sI4
F0.0054684523493051529
sI5
F0.1263689398765564
sI6
F-0.38777247071266174
sI7
F0.1263689398765564
sI8
F-0.38777247071266174
ssS'BrCCCCBr'
p262
(dp263
I0
F-0.092807285487651825
sI1
F0.0031543858349323273
sI2
F-0.042722109705209732
sI3
F-0.042722109705209732
sI4
F0.0031543858349323273
sI5
F-0.092807285487651825
ssS'OCC(F)(F)F'
p264
(dp265
I0
F-0.38694578409194946
sI1
F0.13884687423706055
sI2
F0.4110029935836792
sI3
F-0.16846506297588348
sI4
F-0.16846506297588348
sI5
F-0.16846506297588348
ssS'CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2(O)C#C'
p266
(dp267
I0
F-0.055625125765800476
sI1
F0.010803808458149433
sI2
F-0.043556157499551773
sI3
F-0.048926565796136856
sI4
F-0.03165832906961441
sI5
F-0.01633843407034874
sI6
F-0.039138678461313248
sI7
F0.010762708261609077
sI8
F0.15517640113830566
sI9
F-0.29486635327339172
sI10
F-0.019500894472002983
sI11
F-0.063281312584877014
sI12
F-0.031016834080219269
sI13
F-0.046102814376354218
sI14
F-0.03419877216219902
sI15
F-0.029006587341427803
sI16
F-0.045774247497320175
sI17
F-0.011790360324084759
sI18
F0.1303354948759079
sI19
F-0.37703388929367065
sI20
F-0.071154557168483734
sI21
F-0.11703280359506607
ssS'CC12C(O)CCC1C1CCC3=CC(=O)CCC3(C)C1CC2'
p268
(dp269
I0
F-0.056888949126005173
sI1
F-0.0034255238715559244
sI2
F0.059619244188070297
sI3
F-0.39255145192146301
sI4
F-0.026162281632423401
sI5
F-0.047075491398572922
sI6
F-0.030300967395305634
sI7
F-0.033990368247032166
sI8
F-0.046082895249128342
sI9
F-0.030747629702091217
sI10
F-0.060459785163402557
sI11
F-0.019229887053370476
sI12
F0.15519729256629944
sI13
F-0.29486596584320068
sI14
F0.011018815450370312
sI15
F-0.036551579833030701
sI16
F-0.0076669235713779926
sI17
F-0.055567502975463867
sI18
F-0.029086964204907417
sI19
F-0.04871666431427002
sI20
F-0.044806789606809616
ssS'CN(C)C=O'
p270
(dp271
I0
F0.0085421279072761536
sI1
F-0.35138678550720215
sI2
F0.0085421279072761536
sI3
F0.20868472754955292
sI4
F-0.27871036529541016
ssS'CCC#CC(C)O'
p272
(dp273
I0
F-0.05428682267665863
sI1
F0.0061220158822834492
sI2
F-0.10086800903081894
sI3
F-0.072015970945358276
sI4
F0.11147314310073853
sI5
F-0.027479235082864761
sI6
F-0.38067936897277832
ssS'CC(Cl)(Cl)C(=O)O'
p274
(dp275
I0
F-0.020737506449222565
sI1
F0.21096713840961456
sI2
F-0.089111186563968658
sI3
F-0.089111186563968658
sI4
F0.33938321471214294
sI5
F-0.24886702001094818
sI6
F-0.47903195023536682
ssS'NC(=S)N'
p276
(dp277
I0
F-0.37650570273399353
sI1
F0.1604963093996048
sI2
F-0.041566688567399979
sI3
F-0.37650570273399353
ssS'NC=O'
p278
(dp279
I0
F-0.3722635805606842
sI1
F0.20403079688549042
sI2
F-0.27914741635322571
ssS'OCC(O)C(O)C1OC(=O)C(O)C1O'
p280
(dp281
I0
F-0.39357829093933105
sI1
F0.07177356630563736
sI2
F0.10662627220153809
sI3
F-0.38786670565605164
sI4
F0.12168646603822708
sI5
F-0.38633280992507935
sI6
F0.15914499759674072
sI7
F-0.45460090041160583
sI8
F0.33783155679702759
sI9
F-0.24902352690696716
sI10
F0.18090672791004181
sI11
F-0.37893494963645935
sI12
F0.1302560567855835
sI13
F-0.38577824831008911
ssS'CC(C)OC(=O)C'
p282
(dp283
I0
F-0.027929697185754776
sI1
F0.09616813063621521
sI2
F-0.027929697185754776
sI3
F-0.46315598487854004
sI4
F0.30237910151481628
sI5
F-0.25262346863746643
sI6
F0.033955842256546021
ssS'CCOCCOCCO'
p284
(dp285
I0
F-0.041562225669622421
sI1
F0.043841179460287094
sI2
F-0.37934669852256775
sI3
F0.069981671869754791
sI4
F0.07011181116104126
sI5
F-0.37667787075042725
sI6
F0.069837935268878937
sI7
F0.066503152251243591
sI8
F-0.39398032426834106
ssS'CC(C)Cl'
p286
(dp287
I0
F-0.04901430755853653
sI1
F0.027912832796573639
sI2
F-0.04901430755853653
sI3
F-0.12361177057027817
ssS'CC[N+](CC)(CC)CC'
p288
(dp289
I0
F-0.015239161439239979
sI1
F0.075723648071289062
sI2
F-0.32452365756034851
sI3
F0.075723648071289062
sI4
F-0.015239161439239979
sI5
F0.075723648071289062
sI6
F-0.015239161439239979
sI7
F0.075723648071289062
sI8
F-0.015239161439239979
ssS'C[N+](=O)[O-]'
p290
(dp291
I0
F0.19399730861186981
sI1
F0.016283264383673668
sI2
F-0.26483732461929321
sI3
F-0.26483732461929321
ssS'CCCCC=O'
p292
(dp293
I0
F-0.065369479358196259
sI1
F-0.055760487914085388
sI2
F-0.046919304877519608
sI3
F0.0029984740540385246
sI4
F0.11949002742767334
sI5
F-0.30340290069580078
ssS'CC(C)(C)C(=O)O'
p294
(dp295
I0
F-0.049600113183259964
sI1
F0.059442721307277679
sI2
F-0.049600113183259964
sI3
F-0.049600113183259964
sI4
F0.30827951431274414
sI5
F-0.25184944272041321
sI6
F-0.48084449768066406
ssS'C1CNCCN1'
p296
(dp297
I0
F0.007722979411482811
sI1
F0.007722979411482811
sI2
F-0.31420573592185974
sI3
F0.007722979411482811
sI4
F0.007722979411482811
sI5
F-0.31420573592185974
ssS'ClC(Cl)C(Cl)(Cl)Cl'
p298
(dp299
I0
F-0.10060671716928482
sI1
F0.15411624312400818
sI2
F-0.10060671716928482
sI3
F0.2197573184967041
sI4
F-0.080581165850162506
sI5
F-0.080581165850162506
sI6
F-0.080581165850162506
ssS'BrC1CCCCC1'
p300
(dp301
I0
F-0.089068971574306488
sI1
F0.014537917450070381
sI2
F-0.040649950504302979
sI3
F-0.052241351455450058
sI4
F-0.05322720855474472
sI5
F-0.052241351455450058
sI6
F-0.040649950504302979
ssS'ClC(=C)Cl'
p302
(dp303
I0
F-0.071555308997631073
sI1
F0.099184043705463409
sI2
F-0.068620696663856506
sI3
F-0.071555308997631073
ssS'CCCCCCCC(=O)OC'
p304
(dp305
I0
F-0.065382376313209534
sI1
F-0.056171659380197525
sI2
F-0.053568419069051743
sI3
F-0.053300626575946808
sI4
F-0.052748177200555801
sI5
F-0.04278356209397316
sI6
F0.04548877477645874
sI7
F0.30500185489654541
sI8
F-0.2523120641708374
sI9
F-0.46899542212486267
sI10
F0.08058600127696991
ssS'CCN(CC)C(=S)SCC(=C)Cl'
p306
(dp307
I0
F-0.047474779188632965
sI1
F0.016419615596532822
sI2
F-0.3553275465965271
sI3
F0.016419615596532822
sI4
F-0.047474779188632965
sI5
F0.13620576792899999
sI6
F-0.048777755349874496
sI7
F-0.091198446205199998
sI8
F0.0355993723145
sI9
F0.024396220222115517
sI10
F-0.083274506032466888
sI11
F-0.088560193777084351
ssS'COC=O'
p308
(dp309
I0
F0.080309651792049408
sI1
F-0.47122141718864441
sI2
F0.29229927062988281
sI3
F-0.25615060329437256
ssS'C1CCC2CCCCC2C1'
p310
(dp311
I0
F-0.053021661937236786
sI1
F-0.053021661937236786
sI2
F-0.05018288642168045
sI3
F-0.038584575057029724
sI4
F-0.05018288642168045
sI5
F-0.053021661937236786
sI6
F-0.053021661937236786
sI7
F-0.05018288642168045
sI8
F-0.038584575057029724
sI9
F-0.05018288642168045
ssS'CCCCCCOCCO'
p312
(dp313
I0
F-0.065382368862628937
sI1
F-0.05617021769285202
sI2
F-0.053484417498111725
sI3
F-0.051124237477779388
sI4
F-0.029601670801639557
sI5
F0.046671774238348007
sI6
F-0.37907025218009949
sI7
F0.069719366729259491
sI8
F0.066501028835773468
sI9
F-0.39398035407066345
ssS'COCC(C)OC(=O)C'
p314
(dp315
I0
F0.035647757351398468
sI1
F-0.38085594773292542
sI2
F0.083013169467449188
sI3
F0.12219356000423431
sI4
F-0.025329401716589928
sI5
F-0.46040293574333191
sI6
F0.30247390270233154
sI7
F-0.25262165069580078
sI8
F0.03395766019821167
ssS'CSC'
p316
(dp317
I0
F-0.018678203225135803
sI1
F-0.16886170208454132
sI2
F-0.018678203225135803
ssS'[O-][N+](=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-]'
p318
(dp319
I0
F-0.10890625417232513
sI1
F0.29407292604446411
sI2
F-0.10890625417232513
sI3
F-0.31148251891136169
sI4
F0.12493335455656052
sI5
F0.15448594093322754
sI6
F0.12493335455656052
sI7
F-0.31148251891136169
sI8
F0.29407292604446411
sI9
F-0.10890625417232513
sI10
F-0.10890625417232513
sI11
F-0.30648761987686157
sI12
F0.29440680146217346
sI13
F-0.10889711976051331
sI14
F-0.10889711976051331
ssS'CC(=C)C'
p320
(dp321
I0
F-0.044481415301561356
sI1
F-0.08362908661365509
sI2
F-0.10041984170675278
sI3
F-0.044481415301561356
ssS'S=C1NCCN1'
p322
(dp323
I0
F-0.041125066578388214
sI1
F0.16591776907444
sI2
F-0.36096706986427307
sI3
F0.034242436289787292
sI4
F0.034242436289787292
sI5
F-0.36096706986427307
ssS'CCC1CO1'
p324
(dp325
I0
F-0.062821440398693085
sI1
F-0.027304591611027718
sI2
F0.080689512193202972
sI3
F0.073313765227794647
sI4
F-0.37314179539680481
ssS'CCC(Cl)Cl'
p326
(dp327
I0
F-0.062797628343105316
sI1
F-0.02561664767563343
sI2
F0.10712629556655884
sI3
F-0.10540816187858582
sI4
F-0.10540816187858582
ssS'CC(C)(O)C1CCC(C)(O)CC1'
p328
(dp329
I0
F-0.036080006510019302
sI1
F0.061934467405080795
sI2
F-0.036080006510019302
sI3
F-0.39018264412879944
sI4
F-0.012753128074109554
sI5
F-0.044999334961175919
sI6
F-0.024054545909166336
sI7
F0.061961833387613297
sI8
F-0.036080554127693176
sI9
F-0.39018326997756958
sI10
F-0.024054545909166336
sI11
F-0.044999334961175919
ssS'NCC=C'
p330
(dp331
I0
F-0.32705229520797729
sI1
F0.010374436154961586
sI2
F-0.078185208141803741
sI3
F-0.10182182490825653
ssS'CCCCOCCOCCOCCCC'
p332
(dp333
I0
F-0.065298154950141907
sI1
F-0.053979594260454178
sI2
F-0.029863892123103142
sI3
F0.046661868691444397
sI4
F-0.37906020879745483
sI5
F0.069995835423469543
sI6
F0.070112280547618866
sI7
F-0.37666767835617065
sI8
F0.070112280547618866
sI9
F0.069995835423469543
sI10
F-0.37906020879745483
sI11
F0.046661868691444397
sI12
F-0.029863892123103142
sI13
F-0.053979594260454178
sI14
F-0.065298154950141907
ssS'CC(C)C1CCC(C)CC1O'
p334
(dp335
I0
F-0.062413051724433899
sI1
F-0.041823338717222214
sI2
F-0.062413051724433899
sI3
F-0.012930731289088726
sI4
F-0.047479923814535141
sI5
F-0.050246685743331909
sI6
F-0.041802208870649338
sI7
F-0.062414027750492096
sI8
F-0.024137707427144051
sI9
F0.057293027639389038
sI10
F-0.39282092452049255
ssS'CCCC(C)(COC(=O)N)COC(=O)N'
p336
(dp337
I0
F-0.065357841551303864
sI1
F-0.055398501455783844
sI2
F-0.041569486260414124
sI3
F0.03610571101307869
sI4
F-0.053074400871992111
sI5
F0.1017853319644928
sI6
F-0.4489937424659729
sI7
F0.40400844812393188
sI8
F-0.22485320270061493
sI9
F-0.33492827415466309
sI10
F0.1017853319644928
sI11
F-0.4489937424659729
sI12
F0.40400844812393188
sI13
F-0.22485320270061493
sI14
F-0.33492827415466309
ssS'CC(C)NC(C)C'
p338
(dp339
I0
F-0.050022263079881668
sI1
F0.0012688677525147796
sI2
F-0.050022263079881668
sI3
F-0.31233441829681396
sI4
F0.0012688677525147796
sI5
F-0.050022263079881668
sI6
F-0.050022263079881668
ssS'O=c1[nH]ccc(=O)[nH]1'
p340
(dp341
I0
F-0.2480255514383316
sI1
F0.32516756653785706
sI2
F-0.31411802768707275
sI3
F0.011013157665729523
sI4
F0.01960374228656292
sI5
F0.25294890999794006
sI6
F-0.26941600441932678
sI7
F-0.27418416738510132
ssS'CC12C(CCC3C1CCC1(C)C(=O)CCC31)CC(O)CC2'
p342
(dp343
I0
F-0.059099126607179642
sI1
F-0.026457091793417931
sI2
F-0.033270947635173798
sI3
F-0.049536462873220444
sI4
F-0.049577675759792328
sI5
F-0.034240808337926865
sI6
F-0.032570343464612961
sI7
F-0.048685688525438309
sI8
F-0.040333572775125504
sI9
F0.029258621856570244
sI10
F-0.052385181188583374
sI11
F0.13855528831481934
sI12
F-0.29908719658851624
sI13
F0.0069691850803792477
sI14
F-0.042271841317415237
sI15
F-0.025533106178045273
sI16
F-0.023628989234566689
sI17
F0.054289884865283966
sI18
F-0.39311975240707397
sI19
F-0.026458887383341789
sI20
F-0.044860895723104477
ssS'CC(C)C(C)C'
p344
(dp345
I0
F-0.062529124319553375
sI1
F-0.044812656939029694
sI2
F-0.062529124319553375
sI3
F-0.044812656939029694
sI4
F-0.062529124319553375
sI5
F-0.062529124319553375
ssS'CCOC=O'
p346
(dp347
I0
F-0.030546581372618675
sI1
F0.088178791105747223
sI2
F-0.46819517016410828
sI3
F0.29256543517112732
sI4
F-0.25613901019096375
ssS'CC(C)COC(=O)C=C'
p348
(dp349
I0
F-0.059519972652196884
sI1
F-0.012589744292199612
sI2
F-0.059519972652196884
sI3
F0.09389476478099823
sI4
F-0.46227288246154785
sI5
F0.32964769005775452
sI6
F-0.24695156514644623
sI7
F0.016045382246375084
sI8
F-0.09184429794549942
ssS'CCCCNCCCC'
p350
(dp351
I0
F-0.065335303544998169
sI1
F-0.054962925612926483
sI2
F-0.040932599455118179
sI3
F-0.0049020503647625446
sI4
F-0.31673294305801392
sI5
F-0.0049020503647625446
sI6
F-0.040932599455118179
sI7
F-0.054962925612926483
sI8
F-0.065335303544998169
ssS'CCOCCOCCOCC'
p352
(dp353
I0
F-0.041562225669622421
sI1
F0.043841179460287094
sI2
F-0.37934669852256775
sI3
F0.069981671869754791
sI4
F0.070112027227878571
sI5
F-0.37666767835617065
sI6
F0.070112027227878571
sI7
F0.069981671869754791
sI8
F-0.37934669852256775
sI9
F0.043841179460287094
sI10
F-0.041562225669622421
ssS'CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O'
p354
(dp355
I0
F-0.062723599374294281
sI1
F-0.045584771782159805
sI2
F-0.062723599374294281
sI3
F-0.027049379423260689
sI4
F0.13203336298465729
sI5
F-0.011739644221961498
sI6
F-0.090157091617584229
sI7
F-0.10303255915641785
sI8
F0.24353706836700439
sI9
F-0.27334034442901611
sI10
F-0.27681228518486023
sI11
F0.32763218879699707
sI12
F-0.24792641401290894
sI13
F-0.27681228518486023
sI14
F0.24353706836700439
sI15
F-0.27334034442901611
ssS'FC(F)(F)C(F)(F)F'
p356
(dp357
I0
F-0.16247223317623138
sI1
F0.48741671442985535
sI2
F-0.16247223317623138
sI3
F-0.16247223317623138
sI4
F0.48741671442985535
sI5
F-0.16247223317623138
sI6
F-0.16247223317623138
sI7
F-0.16247223317623138
ssS'CCN1CCOCC1'
p358
(dp359
I0
F-0.052425168454647064
sI1
F-0.0045269983820617199
sI2
F-0.29903712868690491
sI3
F0.021774459630250931
sI4
F0.059361904859542847
sI5
F-0.37879276275634766
sI6
F0.059361904859542847
sI7
F0.021774459630250931
ssS'CC(C)(CO)[N+](=O)[O-]'
p360
(dp361
I0
F0.0081879878416657448
sI1
F0.23888041079044342
sI2
F0.0081879878416657448
sI3
F0.11274366825819016
sI4
F-0.38892751932144165
sI5
F0.027597429230809212
sI6
F-0.2638971209526062
sI7
F-0.2638971209526062
ssS'CCC(C)O'
p362
(dp363
I0
F-0.062930963933467865
sI1
F-0.030138371512293816
sI2
F0.050903908908367157
sI3
F-0.038965076208114624
sI4
F-0.39343011379241943
ssS'NC(=O)C=C'
p364
(dp365
I0
F-0.36613333225250244
sI1
F0.24029739201068878
sI2
F-0.27026942372322083
sI3
F-0.0045464113354682922
sI4
F-0.093610748648643494
ssS'ClC(Cl)Br'
p366
(dp367
I0
F-0.092585787177085876
sI1
F0.16154824197292328
sI2
F-0.092585787177085876
sI3
F-0.053414739668369293
ssS'CCC(C)C'
p368
(dp369
I0
F-0.065138407051563263
sI1
F-0.053839195519685745
sI2
F-0.047394923865795135
sI3
F-0.062783703207969666
sI4
F-0.062783703207969666
ssS'CC(C)CC(=O)CC(C)C'
p370
(dp371
I0
F-0.062350168824195862
sI1
F-0.040219094604253769
sI2
F-0.062350168824195862
sI3
F0.0083944294601678848
sI4
F0.13292163610458374
sI5
F-0.29969576001167297
sI6
F0.0083944294601678848
sI7
F-0.040219094604253769
sI8
F-0.062350168824195862
sI9
F-0.062350168824195862
ssS'CC(=CCC/C(=C\\CO)C)C'
p372
(dp373
I0
F-0.044212400913238525
sI1
F-0.080415166914463043
sI2
F-0.085571207106113434
sI3
F-0.031093459576368332
sI4
F-0.028740637004375458
sI5
F-0.074742890894412994
sI6
F-0.060336384922266006
sI7
F0.061443515121936798
sI8
F-0.39229738712310791
sI9
F-0.043838884681463242
sI10
F-0.044212400913238525
ssS'CCCC=C'
p374
(dp375
I0
F-0.065087221562862396
sI1
F-0.0526994988322258
sI2
F-0.035603944212198257
sI3
F-0.091764271259307861
sI4
F-0.10308314859867096
ssS'CC(C)C(=O)O'
p376
(dp377
I0
F-0.052214950323104858
sI1
F0.051047597080469131
sI2
F-0.052214950323104858
sI3
F0.30542352795600891
sI4
F-0.25217437744140625
sI5
F-0.48104158043861389
ssS'CCCCCCCCCCCCCCCC(=O)O'
p378
(dp379
I0
F-0.065382376313209534
sI1
F-0.056171663105487823
sI2
F-0.053568638861179352
sI3
F-0.053316026926040649
sI4
F-0.053306140005588531
sI5
F-0.053305968642234802
sI6
F-0.053305968642234802
sI7
F-0.053305968642234802
sI8
F-0.053305968642234802
sI9
F-0.053305968642234802
sI10
F-0.053305748850107193
sI11
F-0.053290568292140961
sI12
F-0.052748091518878937
sI13
F-0.042789068073034286
sI14
F0.045323751866817474
sI15
F0.30283954739570618
sI16
F-0.25248587131500244
sI17
F-0.48123037815093994
ssS'ON=C1CCCCC1'
p380
(dp381
I0
F-0.41090533137321472
sI1
F-0.098617725074291229
sI2
F0.057039260864257812
sI3
F-0.011053946800529957
sI4
F-0.04791635274887085
sI5
F-0.052580107003450394
sI6
F-0.04791635274887085
sI7
F-0.011053946800529957
ssS'FC(F)(F)Br'
p382
(dp383
I0
F-0.16004778444766998
sI1
F0.44787585735321045
sI2
F-0.16004778444766998
sI3
F-0.16004778444766998
sI4
F0.032267488539218903
ssS'NCCCCC(N)C(=O)O'
p384
(dp385
I0
F-0.33047348260879517
sI1
F-0.007726314477622509
sI2
F-0.040819168090820312
sI3
F-0.05005066841840744
sI4
F-0.027103288099169731
sI5
F0.10312285274267197
sI6
F-0.31844106316566467
sI7
F0.31996729969978333
sI8
F-0.25060045719146729
sI9
F-0.48008644580841064
ssS'OCC1OC(=O)C(O)C(O)C1O'
p386
(dp387
I0
F-0.39241254329681396
sI1
F0.082895196974277496
sI2
F0.15320758521556854
sI3
F-0.45504462718963623
sI4
F0.33777076005935669
sI5
F-0.24902468919754028
sI6
F0.17983271181583405
sI7
F-0.37896743416786194
sI8
F0.12027879804372787
sI9
F-0.38691204786300659
sI10
F0.12217521667480469
sI11
F-0.38631629943847656
ssS'CCC(N)C(=O)O'
p388
(dp389
I0
F-0.063325047492980957
sI1
F-0.030008343979716301
sI2
F0.1028582975268364
sI3
F-0.31844985485076904
sI4
F0.31995633244514465
sI5
F-0.250600665807724
sI6
F-0.4800865650177002
ssS'C=CC=O'
p390
(dp391
I0
F-0.095825351774692535
sI1
F-0.029462080448865891
sI2
F0.14174582064151764
sI3
F-0.29858708381652832
ssS'CCCCCCCCCCCCCCO'
p392
(dp393
I0
F-0.065382376313209534
sI1
F-0.056171663105487823
sI2
F-0.053568638861179352
sI3
F-0.053316026926040649
sI4
F-0.053306140005588531
sI5
F-0.053305968642234802
sI6
F-0.053305968642234802
sI7
F-0.053305968642234802
sI8
F-0.053305957466363907
sI9
F-0.053304526954889297
sI10
F-0.053221903741359711
sI11
F-0.051123730838298798
sI12
F-0.029877400025725365
sI13
F0.043052412569522858
sI14
F-0.39637657999992371
ssS'CCC(C)(O)CC'
p394
(dp395
I0
F-0.06265365332365036
sI1
F-0.027290200814604759
sI2
F0.061412956565618515
sI3
F-0.036102201789617538
sI4
F-0.39020541310310364
sI5
F-0.027290200814604759
sI6
F-0.06265365332365036
ssS'O=NN1CCOCC1'
p396
(dp397
I0
F-0.12513226270675659
sI1
F0.052513737231492996
sI2
F-0.25626343488693237
sI3
F0.062745988368988037
sI4
F0.066006220877170563
sI5
F-0.37763586640357971
sI6
F0.066006220877170563
sI7
F0.062745988368988037
ssS'CCOC(=O)C(=O)OCC'
p398
(dp399
I0
F-0.030518028885126114
sI1
F0.089073307812213898
sI2
F-0.45757210254669189
sI3
F0.41696125268936157
sI4
F-0.23826070129871368
sI5
F0.41696125268936157
sI6
F-0.23826070129871368
sI7
F-0.45757210254669189
sI8
F0.089073307812213898
sI9
F-0.030518028885126114
ssS'CCCCCCC(=O)OCC'
p400
(dp401
I0
F-0.065382376313209534
sI1
F-0.056171443313360214
sI2
F-0.05355323851108551
sI3
F-0.052758064121007919
sI4
F-0.042783528566360474
sI5
F0.045500244945287704
sI6
F0.30526742339134216
sI7
F-0.2523004412651062
sI8
F-0.46596920490264893
sI9
F0.088454589247703552
sI10
F-0.030535673722624779
ssS'CC(C)(S)C(N)C(=O)O'
p402
(dp403
I0
F-0.04885462298989296
sI1
F0.033180687576532364
sI2
F-0.04885462298989296
sI3
F-0.17082762718200684
sI4
F0.11715371161699295
sI5
F-0.31729993224143982
sI6
F0.32139182090759277
sI7
F-0.25053828954696655
sI8
F-0.48004806041717529
ssS'OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O'
p404
(dp405
I0
F-0.48028564453125
sI1
F0.3172181248664856
sI2
F-0.25092905759811401
sI3
F0.097351878881454468
sI4
F-0.28127187490463257
sI5
F0.012185036204755306
sI6
F0.012185036204755306
sI7
F-0.28127187490463257
sI8
F0.097351878881454468
sI9
F0.3172181248664856
sI10
F-0.25092905759811401
sI11
F-0.48028564453125
sI12
F0.097351878881454468
sI13
F0.3172181248664856
sI14
F-0.25092905759811401
sI15
F-0.48028564453125
sI16
F0.097351878881454468
sI17
F0.3172181248664856
sI18
F-0.25092905759811401
sI19
F-0.48028564453125
ssS'O=CC=O'
p406
(dp407
I0
F-0.29493445158004761
sI1
F0.18197989463806152
sI2
F0.18197989463806152
sI3
F-0.29493445158004761
ssS'NC(=S)C(=S)N'
p408
(dp409
I0
F-0.38752481341362
sI1
F0.13080927729606628
sI2
F-0.057569354772567749
sI3
F0.13080927729606628
sI4
F-0.057569354772567749
sI5
F-0.38752481341362
ssS'ClCBr'
p410
(dp411
I0
F-0.11419856548309326
sI1
F0.077763140201568604
sI2
F-0.07516411691904068
ssS'CCCCCCCC(=O)OCC'
p412
(dp413
I0
F-0.065382376313209534
sI1
F-0.056171659380197525
sI2
F-0.053568419069051743
sI3
F-0.053300626575946808
sI4
F-0.052748177200555801
sI5
F-0.042783360928297043
sI6
F0.045500248670578003
sI7
F0.30526742339134216
sI8
F-0.2523004412651062
sI9
F-0.46596920490264893
sI10
F0.088454589247703552
sI11
F-0.030535673722624779
ssS'CC(=O)OO'
p414
(dp415
I0
F0.03726007416844368
sI1
F0.3385358452796936
sI2
F-0.249114990234375
sI3
F-0.30137529969215393
sI4
F-0.19994980096817017
ssS'FC(Cl)(Cl)Cl'
p416
(dp417
I0
F-0.18916933238506317
sI1
F0.3332652747631073
sI2
F-0.048031982034444809
sI3
F-0.048031982034444809
sI4
F-0.048031982034444809
ssS'OC(=O)CCCCCC(=O)O'
p418
(dp419
I0
F-0.48123037815093994
sI1
F0.30283954739570618
sI2
F-0.25248587131500244
sI3
F0.045323975384235382
sI4
F-0.042773667722940445
sI5
F-0.052190225571393967
sI6
F-0.042773667722940445
sI7
F0.045323975384235382
sI8
F0.30283954739570618
sI9
F-0.25248587131500244
sI10
F-0.48123037815093994
ssS'CCCS'
p420
(dp421
I0
F-0.064604878425598145
sI1
F-0.047265190631151199
sI2
F-0.01005407702177763
sI3
F-0.17937454581260681
ssS'OCCC#N'
p422
(dp423
I0
F-0.39530697464942932
sI1
F0.056079432368278503
sI2
F0.058251108974218369
sI3
F0.064536623656749725
sI4
F-0.19825536012649536
ssS'ClCC(=C)Cl'
p424
(dp425
I0
F-0.1205938309431076
sI1
F0.057539273053407669
sI2
F0.025669116526842117
sI3
F-0.083197429776191711
sI4
F-0.088478781282901764
ssS'CCCC'
p426
(dp427
I0
F-0.065392434597015381
sI1
F-0.056434366852045059
sI2
F-0.056434366852045059
sI3
F-0.065392434597015381
ssS'CC(=O)N'
p428
(dp429
I0
F0.014604156836867332
sI1
F0.2137901782989502
sI2
F-0.2756984531879425
sI3
F-0.36992058157920837
ssS'CC(=O)O'
p430
(dp431
I0
F0.033767592161893845
sI1
F0.2996845543384552
sI2
F-0.25282043218612671
sI3
F-0.4814334511756897
ssS'ClCC(Cl)CCl'
p432
(dp433
I0
F-0.12506668269634247
sI1
F0.039900176227092743
sI2
F0.060618612915277481
sI3
F-0.12040868401527405
sI4
F0.039900176227092743
sI5
F-0.12506668269634247
ssS'CC(=O)C'
p434
(dp435
I0
F-0.0059621655382215977
sI1
F0.12626795470714569
sI2
F-0.30034390091896057
sI3
F-0.0059621655382215977
ssS'COCCO'
p436
(dp437
I0
F0.035574611276388168
sI1
F-0.38230794668197632
sI2
F0.069342657923698425
sI3
F0.066485993564128876
sI4
F-0.39398062229156494
ssS'CCCO'
p438
(dp439
I0
F-0.063196867704391479
sI1
F-0.032734878361225128
sI2
F0.042789284139871597
sI3
F-0.39638736844062805
ssS'CCCN'
p440
(dp441
I0
F-0.064179778099060059
sI1
F-0.043753918260335922
sI2
F-0.007990565150976181
sI3
F-0.33048391342163086
ssS'CCCCCCCC'
p442
(dp443
I0
F-0.065382376313209534
sI1
F-0.056171663105487823
sI2
F-0.053568638861179352
sI3
F-0.053316202014684677
sI4
F-0.053316202014684677
sI5
F-0.053568638861179352
sI6
F-0.056171663105487823
sI7
F-0.065382376313209534
ssS'CC(C)Br'
p444
(dp445
I0
F-0.052939742803573608
sI1
F0.0088754426687955856
sI2
F-0.052939742803573608
sI3
F-0.089670315384864807
ssS'CC12C(=O)CCC1C1CC=C3CC(O)CCC3(C)C1CC2'
p446
(dp447
I0
F-0.052384983748197556
sI1
F0.029270095750689507
sI2
F0.13855548202991486
sI3
F-0.29908719658851624
sI4
F0.0069693769328296185
sI5
F-0.042260520160198212
sI6
F-0.025226261466741562
sI7
F-0.030479066073894501
sI8
F-0.031335204839706421
sI9
F-0.084375523030757904
sI10
F-0.065413959324359894
sI11
F-0.0052445242181420326
sI12
F0.057740062475204468
sI13
F-0.39279669523239136
sI14
F-0.025853939354419708
sI15
F-0.041358921676874161
sI16
F-0.0083351675420999527
sI17
F-0.055591095238924026
sI18
F-0.028802480548620224
sI19
F-0.048375174403190613
sI20
F-0.040321998298168182
ssS'[O-]C(=O)CF'
p448
(dp449
I0
F-0.54729390144348145
sI1
F0.07251342386007309
sI2
F-0.54729390144348145
sI3
F0.12878511846065521
sI4
F-0.24460850656032562
ssS'ClCCOCCCl'
p450
(dp451
I0
F-0.12420736253261566
sI1
F0.045790050178766251
sI2
F0.060185261070728302
sI3
F-0.37897959351539612
sI4
F0.060185261070728302
sI5
F0.045790050178766251
sI6
F-0.12420736253261566
ssS'CCCCCCCO'
p452
(dp453
I0
F-0.065382376313209534
sI1
F-0.056171651929616928
sI2
F-0.053567193448543549
sI3
F-0.053231962025165558
sI4
F-0.051123902201652527
sI5
F-0.029877401888370514
sI6
F0.043052412569522858
sI7
F-0.39637657999992371
ssS'CC(=O)OC=C'
p454
(dp455
I0
F0.034364480525255203
sI1
F0.30691519379615784
sI2
F-0.25218948721885681
sI3
F-0.43532341718673706
sI4
F0.087236702442169189
sI5
F-0.063452132046222687
ssS'CC(C)CC(C)C'
p456
(dp457
I0
F-0.062763780355453491
sI1
F-0.046889312565326691
sI2
F-0.062763780355453491
sI3
F-0.048643797636032104
sI4
F-0.046889312565326691
sI5
F-0.062763780355453491
sI6
F-0.062763780355453491
ssS'CCCCC(=O)CC'
p458
(dp459
I0
F-0.065369293093681335
sI1
F-0.055749792605638504
sI2
F-0.046638511121273041
sI3
F0.0060492493212223053
sI4
F0.13213625550270081
sI5
F-0.29972928762435913
sI6
F0.0032242960296571255
sI7
F-0.058432005345821381
ssS'CC(C)CC(C)O'
p460
(dp461
I0
F-0.06267857551574707
sI1
F-0.044687900692224503
sI2
F-0.06267857551574707
sI3
F-0.024959016591310501
sI4
F0.051410239189863205
sI5
F-0.03894420713186264
sI6
F-0.39340874552726746
ssS'N#CCC#N'
p462
(dp463
I0
F-0.19719550013542175
sI1
F0.077498495578765869
sI2
F0.12221013009548187
sI3
F0.077498495578765869
sI4
F-0.19719550013542175
ssS'CCCCCC(=O)OC'
p464
(dp465
I0
F-0.065382160246372223
sI1
F-0.056156262755393982
sI2
F-0.053010672330856323
sI3
F-0.042793620377779007
sI4
F0.045488603413105011
sI5
F0.30500182509422302
sI6
F-0.2523120641708374
sI7
F-0.46899542212486267
sI8
F0.08058600127696991
ssS'CCCl'
p466
(dp467
I0
F-0.051629036664962769
sI1
F0.019456703215837479
sI2
F-0.12701764702796936
ssS'CCCCCCC=O'
p468
(dp469
I0
F-0.065382376313209534
sI1
F-0.056171461939811707
sI2
F-0.053555738180875778
sI3
F-0.052904888987541199
sI4
F-0.046656876802444458
sI5
F0.0030085390899330378
sI6
F0.11949020624160767
sI7
F-0.30340290069580078
ssS'CCCCCCC=C'
p470
(dp471
I0
F-0.065382376313209534
sI1
F-0.0561714768409729
sI2
F-0.053557690232992172
sI3
F-0.053021285682916641
sI4
F-0.049835082143545151
sI5
F-0.0353412926197052
sI6
F-0.091753959655761719
sI7
F-0.10308296978473663
ssS'CC(=C)C=C'
p472
(dp473
I0
F-0.04038354754447937
sI1
F-0.058919657021760941
sI2
F-0.096134305000305176
sI3
F-0.067140236496925354
sI4
F-0.098823100328445435
ssS'CCOC(=O)CCl'
p474
(dp475
I0
F-0.030534880235791206
sI1
F0.088499948382377625
sI2
F-0.46509471535682678
sI3
F0.32036280632019043
sI4
F-0.25085821747779846
sI5
F0.12016573548316956
sI6
F-0.11418957263231277
ssS'CC(C)COC(=O)C(C)C'
p476
(dp477
I0
F-0.059520184993743896
sI1
F-0.012602345086634159
sI2
F-0.059520184993743896
sI3
F0.09356272965669632
sI4
F-0.46521332859992981
sI5
F0.30787098407745361
sI6
F-0.25198847055435181
sI7
F0.051224291324615479
sI8
F-0.052209217101335526
sI9
F-0.052209217101335526
ssS'NC(=O)CCl'
p478
(dp479
I0
F-0.36864101886749268
sI1
F0.23184488713741302
sI2
F-0.27397727966308594
sI3
F0.10106296092271805
sI4
F-0.11615332216024399
ssS'CC(=C)C=O'
p480
(dp481
I0
F-0.037130661308765411
sI1
F-0.01844576932489872
sI2
F-0.092865385115146637
sI3
F0.14464746415615082
sI4
F-0.29829138517379761
ssS'CCCCCCCCCCCCCCCCCCO'
p482
(dp483
I0
F-0.065382376313209534
sI1
F-0.056171663105487823
sI2
F-0.053568638861179352
sI3
F-0.053316026926040649
sI4
F-0.053306140005588531
sI5
F-0.053305968642234802
sI6
F-0.053305968642234802
sI7
F-0.053305968642234802
sI8
F-0.053305968642234802
sI9
F-0.053305968642234802
sI10
F-0.053305968642234802
sI11
F-0.053305968642234802
sI12
F-0.053305957466363907
sI13
F-0.053304526954889297
sI14
F-0.053221903741359711
sI15
F-0.051123730838298798
sI16
F-0.029877400025725365
sI17
F0.043052412569522858
sI18
F-0.39637657999992371
ssS'CC1OC(C)OC(C)OC(C)O1'
p484
(dp485
I0
F-0.013204683549702168
sI1
F0.16059084236621857
sI2
F-0.32426095008850098
sI3
F0.16059084236621857
sI4
F-0.013204683549702168
sI5
F-0.32426095008850098
sI6
F0.16059084236621857
sI7
F-0.013204683549702168
sI8
F-0.32426095008850098
sI9
F0.16059084236621857
sI10
F-0.013204683549702168
sI11
F-0.32426095008850098
ssS'CCCCCCCCCC(=O)OC'
p486
(dp487
I0
F-0.065382376313209534
sI1
F-0.056171663105487823
sI2
F-0.053568638861179352
sI3
F-0.053316026926040649
sI4
F-0.053305920213460922
sI5
F-0.053290568292140961
sI6
F-0.052748005837202072
sI7
F-0.04278356209397316
sI8
F0.04548877477645874
sI9
F0.30500185489654541
sI10
F-0.2523120641708374
sI11
F-0.46899542212486267
sI12
F0.08058600127696991
ssS'CC(C)CC(C)OC(=O)C'
p488
(dp489
I0
F-0.062637053430080414
sI1
F-0.043624695390462875
sI2
F-0.062637053430080414
sI3
F-0.013720319606363773
sI4
F0.099216043949127197
sI5
F-0.027640847489237785
sI6
F-0.46285054087638855
sI7
F0.30238938331604004
sI8
F-0.25262326002120972
sI9
F0.033956035971641541
ssS'OC(=O)COCC(=O)O'
p490
(dp491
I0
F-0.47953343391418457
sI1
F0.3291657567024231
sI2
F-0.24969020485877991
sI3
F0.1447414755821228
sI4
F-0.35811525583267212
sI5
F0.1447414755821228
sI6
F0.3291657567024231
sI7
F-0.24969020485877991
sI8
F-0.47953343391418457
ssS'FC(F)F'
p492
(dp493
I0
F-0.17422384023666382
sI1
F0.37862512469291687
sI2
F-0.17422384023666382
sI3
F-0.17422384023666382
ssS'CC(Cl)Cl'
p494
(dp495
I0
F-0.034702491015195847
sI1
F0.10458917170763016
sI2
F-0.10570628941059113
sI3
F-0.10570628941059113
ssS'CCC(C)Cl'
p496
(dp497
I0
F-0.06398627907037735
sI1
F-0.039871405810117722
sI2
F0.030476536601781845
sI3
F-0.048753835260868073
sI4
F-0.12332142144441605
ssS'COCCOCCO'
p498
(dp499
I0
F0.035574827343225479
sI1
F-0.38229772448539734
sI2
F0.069619126617908478
sI3
F0.070097029209136963
sI4
F-0.37667816877365112
sI5
F0.06983792781829834
sI6
F0.066503152251243591
sI7
F-0.39398032426834106
ssS'CC(O)CNCC(C)O'
p500
(dp501
I0
F-0.037694934755563736
sI1
F0.063602916896343231
sI2
F-0.39209496974945068
sI3
F0.021087616682052612
sI4
F-0.31161615252494812
sI5
F0.021087616682052612
sI6
F0.063602916896343231
sI7
F-0.037694934755563736
sI8
F-0.39209496974945068
ssS'CCCCBr'
p502
(dp503
I0
F-0.065353356301784515
sI1
F-0.055376030504703522
sI2
F-0.043779902160167694
sI3
F0.0031152223236858845
sI4
F-0.092807978391647339
ssS'OC(=O)CC(O)(C(=O)O)CC(=O)O'
p504
(dp505
I0
F-0.48113876581192017
sI1
F0.30641794204711914
sI2
F-0.25233751535415649
sI3
F0.085621379315853119
sI4
F0.18225546181201935
sI5
F-0.37719139456748962
sI6
F0.3364194929599762
sI7
F-0.24895890057086945
sI8
F-0.4790894091129303
sI9
F0.085621379315853119
sI10
F0.30641794204711914
sI11
F-0.25233751535415649
sI12
F-0.48113876581192017
ssS'NC(CS)C(=O)O'
p506
(dp507
I0
F-0.31775620579719543
sI1
F0.11200015246868134
sI2
F0.016262909397482872
sI3
F-0.17711903154850006
sI4
F0.32082220911979675
sI5
F-0.25056391954421997
sI6
F-0.48006385564804077
ssS'CCS'
p508
(dp509
I0
F-0.056438226252794266
sI1
F-0.012640469707548618
sI2
F-0.17965218424797058
ssS'CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O'
p510
(dp511
I0
F-0.06537163257598877
sI1
F-0.055867884308099747
sI2
F-0.049420546740293503
sI3
F-0.020433126017451286
sI4
F-0.060953453183174133
sI5
F0.13415913283824921
sI6
F-0.011485230177640915
sI7
F-0.090146385133266449
sI8
F-0.10303238034248352
sI9
F0.24193209409713745
sI10
F-0.27340364456176758
sI11
F-0.30188864469528198
sI12
F0.17922276258468628
sI13
F-0.040237352252006531
sI14
F-0.30188864469528198
sI15
F0.24193209409713745
sI16
F-0.27340364456176758
ssS'CC(C)COC=C'
p512
(dp513
I0
F-0.059522733092308044
sI1
F-0.012753411196172237
sI2
F-0.059522733092308044
sI3
F0.089533880352973938
sI4
F-0.50155097246170044
sI5
F0.075673826038837433
sI6
F-0.064227178692817688
ssS'OC(=O)CCCCCCCCC=C'
p514
(dp515
I0
F-0.48123037815093994
sI1
F0.30283954739570618
sI2
F-0.25248587131500244
sI3
F0.045323751866817474
sI4
F-0.042789068073034286
sI5
F-0.052748091518878937
sI6
F-0.053290382027626038
sI7
F-0.053294800221920013
sI8
F-0.053011223673820496
sI9
F-0.049834910780191422
sI10
F-0.035341288894414902
sI11
F-0.091753959655761719
sI12
F-0.10308296978473663
ssS'CCC(C)CC'
p516
(dp517
I0
F-0.065128467977046967
sI1
F-0.05358600988984108
sI2
F-0.044804707169532776
sI3
F-0.06252993643283844
sI4
F-0.05358600988984108
sI5
F-0.065128467977046967
ssS'O=C1C=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CC1'
p518
(dp519
I0
F-0.29486596584320068
sI1
F0.15519729256629944
sI2
F-0.019229887053370476
sI3
F-0.060459781438112259
sI4
F-0.030747432261705399
sI5
F-0.046070929616689682
sI6
F-0.033647283911705017
sI7
F-0.025510851293802261
sI8
F-0.042271461337804794
sI9
F0.0069691878743469715
sI10
F0.13855528831481934
sI11
F-0.29908719658851624
sI12
F0.029259193688631058
sI13
F-0.052385173738002777
sI14
F-0.040322374552488327
sI15
F-0.048385713249444962
sI16
F-0.029063381254673004
sI17
F-0.0076665314845740795
sI18
F-0.055567499250173569
sI19
F-0.036551579833030701
sI20
F0.011018815450370312
ssS'FC(F)(Cl)Cl'
p520
(dp521
I0
F-0.17153413593769073
sI1
F0.40081271529197693
sI2
F-0.17153413593769073
sI3
F-0.02887221984565258
sI4
F-0.02887221984565258
ssS'NC(=O)CC#N'
p522
(dp523
I0
F-0.36878255009651184
sI1
F0.23113998770713806
sI2
F-0.27417057752609253
sI3
F0.11375851184129715
sI4
F0.072137065231800079
sI5
F-0.1977815181016922
ssS'CNC(=O)C'
p524
(dp525
I0
F0.0060005881823599339
sI1
F-0.35941961407661438
sI2
F0.21611380577087402
sI3
F-0.2754795253276825
sI4
F0.01481080986559391
ssS'NC(CCCNC(=N)N)C(=O)O'
p526
(dp527
I0
F-0.31844010949134827
sI1
F0.10318773984909058
sI2
F-0.025476861745119095
sI3
F-0.033636391162872314
sI4
F0.017531799152493477
sI5
F-0.35676208138465881
sI6
F0.18520504236221313
sI7
F-0.26962205767631531
sI8
F-0.37016043066978455
sI9
F0.31996852159500122
sI10
F-0.25060045719146729
sI11
F-0.48008641600608826
ssS'[O-][N+](=O)C(Cl)(Cl)Cl'
p528
(dp529
I0
F-0.26044934988021851
sI1
F0.076201751828193665
sI2
F-0.26044934988021851
sI3
F0.44870695471763611
sI4
F-0.0013366828206926584
sI5
F-0.0013366828206926584
sI6
F-0.0013366828206926584
ssS'COCCOC(=O)C'
p530
(dp531
I0
F0.035632435232400894
sI1
F-0.38115176558494568
sI2
F0.080461487174034119
sI3
F0.11458246409893036
sI4
F-0.46342280507087708
sI5
F0.30220729112625122
sI6
F-0.25263336300849915
sI7
F0.033946115523576736
ssS'Cc1c[nH]c(=O)[nH]c1=O'
p532
(dp533
I0
F-0.032836858183145523
sI1
F0.030427312478423119
sI2
F0.013953877612948418
sI3
F-0.31384989619255066
sI4
F0.32518452405929565
sI5
F-0.24802522361278534
sI6
F-0.27395409345626831
sI7
F0.25588750839233398
sI8
F-0.26910817623138428
ssS'C1CCNCC1'
p534
(dp535
I0
F-0.050888877362012863
sI1
F-0.040622998028993607
sI2
F-0.0048911371268332005
sI3
F-0.31673258543014526
sI4
F-0.0048911371268332005
sI5
F-0.040622998028993607
ssS'NC(CSSCC(N)C(=O)O)C(=O)O'
p536
(dp537
I0
F-0.31772193312644958
sI1
F0.11309126764535904
sI2
F0.029714467003941536
sI3
F-0.091834314167499542
sI4
F-0.091834314167499542
sI5
F0.029714467003941536
sI6
F0.11309126764535904
sI7
F-0.31772193312644958
sI8
F0.32086494565010071
sI9
F-0.2505631148815155
sI10
F-0.48006337881088257
sI11
F0.32086494565010071
sI12
F-0.2505631148815155
sI13
F-0.48006337881088257
ssS'FC(F)(Cl)C(Cl)(Cl)Cl'
p538
(dp539
I0
F-0.1831650584936142
sI1
F0.36751437187194824
sI2
F-0.1831650584936142
sI3
F-0.04265793040394783
sI4
F0.26839536428451538
sI5
F-0.075640559196472168
sI6
F-0.075640559196472168
sI7
F-0.075640559196472168
ssS'OC(=O)C(Cl)(Cl)Cl'
p540
(dp541
I0
F-0.47808030247688293
sI1
F0.35561075806617737
sI2
F-0.24730116128921509
sI3
F0.28760924935340881
sI4
F-0.071424052119255066
sI5
F-0.071424052119255066
sI6
F-0.071424052119255066
ssS'CC(C)CC(=O)C'
p542
(dp543
I0
F-0.06235036626458168
sI1
F-0.04023066908121109
sI2
F-0.06235036626458168
sI3
F0.0080898124724626541
sI4
F0.12959513068199158
sI5
F-0.30001994967460632
sI6
F-0.0056570260785520077
ssS'CC(Cl)CCl'
p544
(dp545
I0
F-0.04757298156619072
sI1
F0.044279225170612335
sI2
F-0.12201410531997681
sI3
F0.038461748510599136
sI4
F-0.12512511014938354
ssS'CCN(CC)CCO'
p546
(dp547
I0
F-0.052427060902118683
sI1
F-0.0046356292441487312
sI2
F-0.30160835385322571
sI3
F-0.0046356292441487312
sI4
F-0.052427060902118683
sI5
F0.021390743553638458
sI6
F0.055797111243009567
sI7
F-0.39504459500312805
ssS'IC1CCCC2CCCCC12'
p548
(dp549
I0
F-0.082308746874332428
sI1
F0.014047732576727867
sI2
F-0.041110455989837646
sI3
F-0.052022658288478851
sI4
F-0.050108674913644791
sI5
F-0.037584036588668823
sI6
F-0.050145570188760757
sI7
F-0.053020402789115906
sI8
F-0.05298449844121933
sI9
F-0.049180634319782257
sI10
F-0.026734847575426102
ssS'CC(Cl)(Cl)Cl'
p550
(dp551
I0
F-0.017500998452305794
sI1
F0.18738217651844025
sI2
F-0.084013447165489197
sI3
F-0.084013447165489197
sI4
F-0.084013447165489197
ssS'CCN(CC)N=O'
p552
(dp553
I0
F-0.04573054239153862
sI1
F0.036335624754428864
sI2
F-0.26146543025970459
sI3
F0.036335624754428864
sI4
F-0.04573054239153862
sI5
F0.052326921373605728
sI6
F-0.12513533234596252
ssS'CCCCOC(=O)/C=C/C(=O)OCCCC'
p554
(dp555
I0
F-0.065257236361503601
sI1
F-0.052929528057575226
sI2
F-0.018879944458603859
sI3
F0.091604314744472504
sI4
F-0.46252796053886414
sI5
F0.33050569891929626
sI6
F-0.24692198634147644
sI7
F0.030444536358118057
sI8
F0.030444536358118057
sI9
F0.33050569891929626
sI10
F-0.24692198634147644
sI11
F-0.46252796053886414
sI12
F0.091604314744472504
sI13
F-0.018879944458603859
sI14
F-0.052929528057575226
sI15
F-0.065257236361503601
ssS'CC(=NNC(=O)N)C'
p556
(dp557
I0
F-0.024711433798074722
sI1
F0.032200660556554794
sI2
F-0.18143880367279053
sI3
F-0.22907166182994843
sI4
F0.33206284046173096
sI5
F-0.24713800847530365
sI6
F-0.35017502307891846
sI7
F-0.024711433798074722
ssS'C'
(dp558
I0
F-0.077557884156703949
ssS'OC(=O)CC(=C)C(=O)O'
p559
(dp560
I0
F-0.48098313808441162
sI1
F0.30757200717926025
sI2
F-0.25207948684692383
sI3
F0.077008947730064392
sI4
F0.040892478078603745
sI5
F-0.08799414336681366
sI6
F0.33104997873306274
sI7
F-0.24679118394851685
sI8
F-0.47787779569625854
ssS'C=O'
p561
(dp562
I0
F0.10638225823640823
sI1
F-0.30709701776504517
ssS'CCCCOCCOCCO'
p563
(dp564
I0
F-0.065298154950141907
sI1
F-0.053979594260454178
sI2
F-0.029863892123103142
sI3
F0.046661868691444397
sI4
F-0.37906020879745483
sI5
F0.069995835423469543
sI6
F0.070112064480781555
sI7
F-0.37667787075042725
sI8
F0.069837935268878937
sI9
F0.066503152251243591
sI10
F-0.39398032426834106
ssS'CCOCC'
p565
(dp566
I0
F-0.041564580053091049
sI1
F0.043708417564630508
sI2
F-0.38202583789825439
sI3
F0.043708417564630508
sI4
F-0.041564580053091049
ssS'C=C'
p567
(dp568
I0
F-0.10631106793880463
sI1
F-0.10631106793880463
ssS'ClCC(Cl)Cl'
p569
(dp570
I0
F-0.12377171218395233
sI1
F0.052605871111154556
sI2
F0.12082872539758682
sI3
F-0.10406494140625
sI4
F-0.10406494140625
ssS'CC(F)(F)Cl'
p571
(dp572
I0
F0.014533566311001778
sI1
F0.31843200325965881
sI2
F-0.18859858810901642
sI3
F-0.18859858810901642
sI4
F-0.047445118427276611
ssS'C=CCC1(CC=C)C(=O)NC(=O)NC1=O'
p573
(dp574
I0
F-0.10303236544132233
sI1
F-0.090145282447338104
sI2
F-0.011438753455877304
sI3
F0.13517558574676514
sI4
F-0.011438753455877304
sI5
F-0.090145282447338104
sI6
F-0.10303236544132233
sI7
F0.24384841322898865
sI8
F-0.27332720160484314
sI9
F-0.27680215239524841
sI10
F0.32763248682022095
sI11
F-0.24792641401290894
sI12
F-0.27680215239524841
sI13
F0.24384841322898865
sI14
F-0.27332720160484314
ssS'ClCCCl'
p575
(dp576
I0
F-0.12542343139648438
sI1
F0.03588920459151268
sI2
F0.03588920459151268
sI3
F-0.12542343139648438
ssS'OCC(O)CCl'
p577
(dp578
I0
F-0.39364135265350342
sI1
F0.070241726934909821
sI2
F0.090536199510097504
sI3
F-0.38948854804039001
sI4
F0.05062415823340416
sI5
F-0.12380458414554596
ssS'NCCCCCC(=O)O'
p579
(dp580
I0
F-0.33047351241111755
sI1
F-0.007727322168648243
sI2
F-0.040877368301153183
sI3
F-0.051547355949878693
sI4
F-0.042742125689983368
sI5
F0.045324567705392838
sI6
F0.30283957719802856
sI7
F-0.25248587131500244
sI8
F-0.48123037815093994
ssS'OC=O'
p581
(dp582
I0
F-0.48346659541130066
sI1
F0.29012882709503174
sI2
F-0.25632405281066895
ssS'C1OCOCO1'
p583
(dp584
I0
F0.15195959806442261
sI1
F-0.32919442653656006
sI2
F0.15195959806442261
sI3
F-0.32919442653656006
sI4
F0.15195959806442261
sI5
F-0.32919442653656006
ssS'CCCCCC(=O)CC'
p585
(dp586
I0
F-0.065382175147533417
sI1
F-0.056158579885959625
sI2
F-0.05314679816365242
sI3
F-0.046385973691940308
sI4
F0.0060591427609324455
sI5
F0.13213643431663513
sI6
F-0.29972928762435913
sI7
F0.0032242974266409874
sI8
F-0.058432005345821381
ssS'O=NN1CCCCC1'
p587
(dp588
I0
F-0.12513500452041626
sI1
F0.052346859127283096
sI2
F-0.26090869307518005
sI3
F0.039182908833026886
sI4
F-0.033679232001304626
sI5
F-0.049808427691459656
sI6
F-0.033679232001304626
sI7
F0.039182908833026886
ssS'CCOC(=O)CCCCCCCCC(=O)OCC'
p589
(dp590
I0
F-0.030535673722624779
sI1
F0.088454589247703552
sI2
F-0.46596920490264893
sI3
F0.30526742339134216
sI4
F-0.2523004412651062
sI5
F0.045500248670578003
sI6
F-0.042783357203006744
sI7
F-0.052748002111911774
sI8
F-0.053290344774723053
sI9
F-0.053290344774723053
sI10
F-0.052748002111911774
sI11
F-0.042783357203006744
sI12
F0.045500248670578003
sI13
F0.30526742339134216
sI14
F-0.2523004412651062
sI15
F-0.46596920490264893
sI16
F0.088454589247703552
sI17
F-0.030535673722624779
ssS'CCCC(C)C1(CC)C(=O)NC(=O)NC1=O'
p591
(dp592
I0
F-0.06537163257598877
sI1
F-0.055868085473775864
sI2
F-0.049432475119829178
sI3
F-0.020752234384417534
sI4
F-0.060965392738580704
sI5
F0.13066305220127106
sI6
F-0.032279655337333679
sI7
F-0.063832648098468781
sI8
F0.24347072839736938
sI9
F-0.27334195375442505
sI10
F-0.27681353688240051
sI11
F0.32763215899467468
sI12
F-0.24792641401290894
sI13
F-0.27681353688240051
sI14
F0.24347072839736938
sI15
F-0.27334195375442505
ssS'ClCCOCCOCCCl'
p593
(dp594
I0
F-0.12420735508203506
sI1
F0.045791137963533401
sI2
F0.060245119035243988
sI3
F-0.37782362103462219
sI4
F0.070053458213806152
sI5
F0.070053458213806152
sI6
F-0.37782362103462219
sI7
F0.060245119035243988
sI8
F0.045791137963533401
sI9
F-0.12420735508203506
ssS'CC#N'
p595
(dp596
I0
F0.023600544780492783
sI1
F0.058714814484119415
sI2
F-0.19865842163562775
ssS'FC(F)Cl'
p597
(dp598
I0
F-0.19195450842380524
sI1
F0.31189295649528503
sI2
F-0.19195450842380524
sI3
F-0.050502847880125046
ssS'CC(C)CCBr'
p599
(dp600
I0
F-0.062744468450546265
sI1
F-0.046337921172380447
sI2
F-0.062744468450546265
sI3
F-0.041188564151525497
sI4
F0.0033686740789562464
sI5
F-0.092797242105007172
ssS'OC(=O)CCl'
p601
(dp602
I0
F-0.48035424947738647
sI1
F0.31793645024299622
sI2
F-0.25104427337646484
sI3
F0.1199892982840538
sI4
F-0.11419572681188583
ssS'CCCC(CCC)C(=O)O'
p603
(dp604
I0
F-0.065356731414794922
sI1
F-0.05534667894244194
sI2
F-0.040169283747673035
sI3
F0.056666463613510132
sI4
F-0.040169283747673035
sI5
F-0.05534667894244194
sI6
F-0.065356731414794922
sI7
F0.30598679184913635
sI8
F-0.25214987993240356
sI9
F-0.48102644085884094
ssS'CCCCOC(=O)C(=C)C'
p605
(dp606
I0
F-0.065257236361503601
sI1
F-0.052929524332284927
sI2
F-0.018879763782024384
sI3
F0.0916142538189888
sI4
F-0.46235454082489014
sI5
F0.33260279893875122
sI6
F-0.24663503468036652
sI7
F0.026884960010647774
sI8
F-0.08887578547000885
sI9
F-0.03316517174243927
ssS'C=CCN=C=S'
p607
(dp608
I0
F-0.10122066736221313
sI1
F-0.069644257426261902
sI2
F0.06708565354347229
sI3
F-0.22835227847099304
sI4
F0.058770794421434402
sI5
F-0.0062244371511042118
ssS'CCCCCCCCCCO'
p609
(dp610
I0
F-0.065382376313209534
sI1
F-0.056171663105487823
sI2
F-0.053568638861179352
sI3
F-0.053316026926040649
sI4
F-0.053306128829717636
sI5
F-0.053304526954889297
sI6
F-0.053221903741359711
sI7
F-0.051123730838298798
sI8
F-0.029877400025725365
sI9
F0.043052412569522858
sI10
F-0.39637657999992371
ssS'CC1=CCC2CC1C2(C)C'
p611
(dp612
I0
F-0.043635375797748566
sI1
F-0.073644921183586121
sI2
F-0.085012905299663544
sI3
F-0.031399458646774292
sI4
F-0.031640522181987762
sI5
F-0.042497958987951279
sI6
F-0.014892218634486198
sI7
F-0.025719815865159035
sI8
F-0.059057455509901047
sI9
F-0.059057455509901047
ssS'Nc1[nH]cnc2ncnc12'
p613
(dp614
I0
F-0.3833172619342804
sI1
F0.13167029619216919
sI2
F-0.33110669255256653
sI3
F0.096093662083148956
sI4
F-0.21692509949207306
sI5
F0.18439295887947083
sI6
F-0.21484988927841187
sI7
F0.11849135905504227
sI8
F-0.22911733388900757
sI9
F0.14955005049705505
ssS'CC[N+](=O)[O-]'
p615
(dp616
I0
F0.00036786380223929882
sI1
F0.20064607262611389
sI2
F0.019141340628266335
sI3
F-0.26456001400947571
sI4
F-0.26456001400947571
ssS'[O-][N+](=O)OCCOCCOCCO[N+](=O)[O-]'
p617
(dp618
I0
F-0.10890612006187439
sI1
F0.29408016800880432
sI2
F-0.10890612006187439
sI3
F-0.31146901845932007
sI4
F0.11981402337551117
sI5
F0.070448949933052063
sI6
F-0.37705457210540771
sI7
F0.070087306201457977
sI8
F0.070087306201457977
sI9
F-0.37705457210540771
sI10
F0.070448949933052063
sI11
F0.11981402337551117
sI12
F-0.31146901845932007
sI13
F0.29408016800880432
sI14
F-0.10890612006187439
sI15
F-0.10890612006187439
ssS'CC(C)COC(=O)C(=C)C'
p619
(dp620
I0
F-0.059519972652196884
sI1
F-0.012589560821652412
sI2
F-0.059519972652196884
sI3
F0.093905098736286163
sI4
F-0.46208110451698303
sI5
F0.33261263370513916
sI6
F-0.246634840965271
sI7
F0.026885148137807846
sI8
F-0.088875778019428253
sI9
F-0.033165168017148972
ssS'COC(=O)C(=C)C'
p621
(dp622
I0
F0.080939754843711853
sI1
F-0.4656747579574585
sI2
F0.3323269784450531
sI3
F-0.24664695560932159
sI4
F0.026873355731368065
sI5
F-0.08887597918510437
sI6
F-0.033165372908115387
ssS'CCOC(=O)CC'
p623
(dp624
I0
F-0.030535675585269928
sI1
F0.088454402983188629
sI2
F-0.46597671508789062
sI3
F0.30498632788658142
sI4
F-0.25231263041496277
sI5
F0.04266708716750145
sI6
F-0.054834321141242981
ssS'OCCOCCO'
p625
(dp626
I0
F-0.39398032426834106
sI1
F0.066503152251243591
sI2
F0.069837711751461029
sI3
F-0.37668809294700623
sI4
F0.069837711751461029
sI5
F0.066503152251243591
sI6
F-0.39398032426834106
ssS'CCCCCCC(=O)O'
p627
(dp628
I0
F-0.065382376313209534
sI1
F-0.056171443313360214
sI2
F-0.05355323851108551
sI3
F-0.052758153527975082
sI4
F-0.042789239436388016
sI5
F0.045323751866817474
sI6
F0.30283954739570618
sI7
F-0.25248587131500244
sI8
F-0.48123037815093994
ssS'CCOC(=O)CC#N'
p629
(dp630
I0
F-0.030535031110048294
sI1
F0.08849208801984787
sI2
F-0.46521458029747009
sI3
F0.31964629888534546
sI4
F-0.25105756521224976
sI5
F0.13283880054950714
sI6
F0.074034258723258972
sI7
F-0.1977110356092453
ssS'CC(C)CC(N)C(=O)O'
p631
(dp632
I0
F-0.062699712812900543
sI1
F-0.045080162584781647
sI2
F-0.062699712812900543
sI3
F-0.024825712665915489
sI4
F0.10336652398109436
sI5
F-0.31843253970146179
sI6
F0.31997793912887573
sI7
F-0.25060024857521057
sI8
F-0.48008629679679871
ssS'ClCCCBr'
p633
(dp634
I0
F-0.1266855001449585
sI1
F0.023090917617082596
sI2
F-0.029835272580385208
sI3
F0.0042590540833771229
sI4
F-0.092762872576713562
ssS'CI'
p635
(dp636
I0
F-0.012097341008484364
sI1
F-0.090134337544441223
ssS'CO'
p637
(dp638
I0
F0.03194069117307663
sI1
F-0.39963024854660034
ssS'CN'
p639
(dp640
I0
F-0.019502375274896622
sI1
F-0.33326905965805054
ssS'OC(=O)/C=C/C(=O)O'
p641
(dp642
I0
F-0.47807073593139648
sI1
F0.32806587219238281
sI2
F-0.24710899591445923
sI3
F0.030260602012276649
sI4
F0.030260602012276649
sI5
F0.32806587219238281
sI6
F-0.24710899591445923
sI7
F-0.47807073593139648
ssS'CC'
p643
(dp644
I0
F-0.068262375891208649
sI1
F-0.068262375891208649
ssS'OC(=O)C(O)C(O)C(=O)O'
p645
(dp646
I0
F-0.47923964262008667
sI1
F0.33542659878730774
sI2
F-0.24920828640460968
sI3
F0.18791849911212921
sI4
F-0.37859579920768738
sI5
F0.18791849911212921
sI6
F-0.37859579920768738
sI7
F0.33542659878730774
sI8
F-0.24920828640460968
sI9
F-0.47923964262008667
ssS'NC(CC(=O)N)C(=O)O'
p647
(dp648
I0
F-0.31800776720046997
sI1
F0.11193695664405823
sI2
F0.052212074398994446
sI3
F0.21908716857433319
sI4
F-0.27528804540634155
sI5
F-0.36961385607719421
sI6
F0.32050791382789612
sI7
F-0.25058263540267944
sI8
F-0.4800754189491272
ssS'CS'
p649
(dp650
I0
F-0.021450815722346306
sI1
F-0.18280377984046936
ssS'Cln1c(=O)n(Cl)c(=O)n(Cl)c1=O'
p651
(dp652
I0
F0.026862481608986855
sI1
F-0.1484445184469223
sI2
F0.36608067154884338
sI3
F-0.24449862539768219
sI4
F-0.1484445184469223
sI5
F0.026862481608986855
sI6
F0.36608067154884338
sI7
F-0.24449862539768219
sI8
F-0.1484445184469223
sI9
F0.026862481608986855
sI10
F0.36608067154884338
sI11
F-0.24449862539768219
ssS'CCC1(CCC(C)C)C(=O)NC(=O)NC1=O'
p653
(dp654
I0
F-0.063843294978141785
sI1
F-0.032547112554311752
sI2
F0.12815675139427185
sI3
F-0.029454652220010757
sI4
F-0.049437295645475388
sI5
F-0.047082960605621338
sI6
F-0.06277281790971756
sI7
F-0.06277281790971756
sI8
F0.24319396913051605
sI9
F-0.27335411310195923
sI10
F-0.27682286500930786
sI11
F0.32763186097145081
sI12
F-0.24792641401290894
sI13
F-0.27682286500930786
sI14
F0.24319396913051605
sI15
F-0.27335411310195923
ssS'BrCBr'
p655
(dp656
I0
F-0.080248646438121796
sI1
F0.058788884431123734
sI2
F-0.080248646438121796
ssS'BrCCCBr'
p657
(dp658
I0
F-0.09277653694152832
sI1
F0.0039205178618431091
sI2
F-0.033737558871507645
sI3
F0.0039205178618431091
sI4
F-0.09277653694152832
ssS'CC1(C)C2CCC1(C)C(=O)C2'
p659
(dp660
I0
F-0.058677989989519119
sI1
F-0.019862327724695206
sI2
F-0.058677989989519119
sI3
F-0.028363596647977829
sI4
F-0.04851338267326355
sI5
F-0.040080327540636063
sI6
F0.031537428498268127
sI7
F-0.052134305238723755
sI8
F0.13909874856472015
sI9
F-0.2990642786026001
sI10
F0.010054969228804111
ssS'O=C1CCO1'
p661
(dp662
I0
F-0.25214827060699463
sI1
F0.30876177549362183
sI2
F0.079785868525505066
sI3
F0.10176943242549896
sI4
F-0.46496254205703735
ssS'CC(C)C1=CCC(C)=CC1'
p663
(dp664
I0
F-0.058996010571718216
sI1
F-0.02569061703979969
sI2
F-0.058996010571718216
sI3
F-0.067545205354690552
sI4
F-0.080705448985099792
sI5
F-0.013858737424015999
sI6
F-0.073209568858146667
sI7
F-0.043612074106931686
sI8
F-0.081222601234912872
sI9
F-0.013345425948500633
ssS'FC(F)(Cl)C(F)(F)Cl'
p665
(dp666
I0
F-0.17946188151836395
sI1
F0.39831727743148804
sI2
F-0.17946188151836395
sI3
F-0.039393510669469833
sI4
F0.39831727743148804
sI5
F-0.17946188151836395
sI6
F-0.17946188151836395
sI7
F-0.039393510669469833
ssS'CCC1(CC)C(=O)NC(=O)NC1=O'
p667
(dp668
I0
F-0.063843481242656708
sI1
F-0.032558076083660126
sI2
F0.12788650393486023
sI3
F-0.032558076083660126
sI4
F-0.063843481242656708
sI5
F0.24318285286426544
sI6
F-0.27335432171821594
sI7
F-0.27682304382324219
sI8
F0.32763186097145081
sI9
F-0.24792641401290894
sI10
F-0.27682304382324219
sI11
F0.24318285286426544
sI12
F-0.27335432171821594
ssS'CC/C=C/C'
p669
(dp670
I0
F-0.061886273324489594
sI1
F-0.037942871451377869
sI2
F-0.089091390371322632
sI3
F-0.091674439609050751
sI4
F-0.046991754323244095
ssS'OC(=O)CCCC(=O)O'
p671
(dp672
I0
F-0.481230229139328
sI1
F0.30285578966140747
sI2
F-0.25248560309410095
sI3
F0.045880828052759171
sI4
F-0.032277327030897141
sI5
F0.045880828052759171
sI6
F0.30285578966140747
sI7
F-0.25248560309410095
sI8
F-0.481230229139328
ssS'CCCCCCCCCCC(=O)O'
p673
(dp674
I0
F-0.065382376313209534
sI1
F-0.056171663105487823
sI2
F-0.053568638861179352
sI3
F-0.053316026926040649
sI4
F-0.053306140005588531
sI5
F-0.053305748850107193
sI6
F-0.053290568292140961
sI7
F-0.052748091518878937
sI8
F-0.042789068073034286
sI9
F0.045323751866817474
sI10
F0.30283954739570618
sI11
F-0.25248587131500244
sI12
F-0.48123037815093994
ssS'ClCCOC=C'
p675
(dp676
I0
F-0.12300676852464676
sI1
F0.056509573012590408
sI2
F0.10078097134828568
sI3
F-0.50057440996170044
sI4
F0.075724206864833832
sI5
F-0.064226321876049042
ssS'COC(=O)CCl'
p677
(dp678
I0
F0.080631397664546967
sI1
F-0.46812093257904053
sI2
F0.32009732723236084
sI3
F-0.25086989998817444
sI4
F0.1201542392373085
sI5
F-0.11418978869915009
ssS'CCOC(=O)C(C)O'
p679
(dp680
I0
F-0.030533835291862488
sI1
F0.088557422161102295
sI2
F-0.46407818794250488
sI3
F0.33414769172668457
sI4
F-0.24917693436145782
sI5
F0.14830967783927917
sI6
F-0.028009038418531418
sI7
F-0.38170108199119568
ssS'CC(C)CN'
p681
(dp682
I0
F-0.061568401753902435
sI1
F-0.034773699939250946
sI2
F-0.061568401753902435
sI3
F-0.0054138894192874432
sI4
F-0.33021834492683411
ssS'CC(C)CO'
p683
(dp684
I0
F-0.060583308339118958
sI1
F-0.023801947012543678
sI2
F-0.060583308339118958
sI3
F0.045348808169364929
sI4
F-0.39610984921455383
ssS'CC#C'
p685
(dp686
I0
F-0.0029671350494027138
sI1
F-0.11016114801168442
sI2
F-0.12040507048368454
ssS'OC1CNC(C(=O)O)C1'
p687
(dp688
I0
F-0.39172583818435669
sI1
F0.068503275513648987
sI2
F0.022136526182293892
sI3
F-0.30173981189727783
sI4
F0.10821863263845444
sI5
F0.32029688358306885
sI6
F-0.25058925151824951
sI7
F-0.48007950186729431
sI8
F0.0005510448245331645
ssS'CCCCC(CC)COC(=O)C=C'
p689
(dp690
I0
F-0.065382190048694611
sI1
F-0.056159365922212601
sI2
F-0.053179133683443069
sI3
F-0.047216333448886871
sI4
F-0.0071721524000167847
sI5
F-0.050060298293828964
sI6
F-0.064992301166057587
sI7
F0.094412580132484436
sI8
F-0.46225085854530334
sI9
F0.32964804768562317
sI10
F-0.24695156514644623
sI11
F0.016045384109020233
sI12
F-0.09184429794549942
ssS'C#N'
p691
(dp692
I0
F0.046163372695446014
sI1
F-0.20196723937988281
ssS'OC(=O)CCC(=O)O'
p693
(dp694
I0
F-0.48121890425682068
sI1
F0.30343249440193176
sI2
F-0.25246733427047729
sI3
F0.05578145757317543
sI4
F0.05578145757317543
sI5
F0.30343249440193176
sI6
F-0.25246733427047729
sI7
F-0.48121890425682068
ssS'CC(=O)OC(=O)C'
p695
(dp696
I0
F0.034475430846214294
sI1
F0.3097681999206543
sI2
F-0.25207734107971191
sI3
F-0.39356166124343872
sI4
F0.3097681999206543
sI5
F-0.25207734107971191
sI6
F0.034475430846214294
ssS'CCOC(C)OCC'
p697
(dp698
I0
F-0.041442044079303741
sI1
F0.046883523464202881
sI2
F-0.35326161980628967
sI3
F0.15425518155097961
sI4
F-0.01346129085868597
sI5
F-0.35326161980628967
sI6
F0.046883523464202881
sI7
F-0.041442044079303741
ssS'BrCCBr'
p699
(dp700
I0
F-0.091903895139694214
sI1
F0.012858596630394459
sI2
F0.012858596630394459
sI3
F-0.091903895139694214
ssS'C#C'
p701
(dp702
I0
F-0.12354429811239243
sI1
F-0.12354429811239243
ssS'ClCC1CO1'
p703
(dp704
I0
F-0.12379392981529236
sI1
F0.050913423299789429
sI2
F0.094437055289745331
sI3
F0.074568256735801697
sI4
F-0.37183445692062378
ssS'OCC(O)CO'
p705
(dp706
I0
F-0.39359334111213684
sI1
F0.071331843733787537
sI2
F0.1000470295548439
sI3
F-0.38832992315292358
sI4
F0.071331843733787537
sI5
F-0.39359334111213684
ssS'FC(F)(F)F'
p707
(dp708
I0
F-0.13985911011695862
sI1
F0.55943644046783447
sI2
F-0.13985911011695862
sI3
F-0.13985911011695862
sI4
F-0.13985911011695862
ssS'CC(CO)(CO)[N+](=O)[O-]'
p709
(dp710
I0
F0.010902712121605873
sI1
F0.26409000158309937
sI2
F0.11543551832437515
sI3
F-0.38881170749664307
sI4
F0.11543551832437515
sI5
F-0.38881170749664307
sI6
F0.0303975660353899
sI7
F-0.26378944516181946
sI8
F-0.26378944516181946
ssS'CC(C)COC(=O)C'
p711
(dp712
I0
F-0.059520188719034195
sI1
F-0.012602733448147774
sI2
F-0.059520188719034195
sI3
F0.093541152775287628
sI4
F-0.46560442447662354
sI5
F0.30213269591331482
sI6
F-0.25263476371765137
sI7
F0.033944688737392426
ssS'Cl[C@@H]1[C@@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H]1Cl'
p713
(dp714
I0
F-0.1196637824177742
sI1
F0.069266907870769501
sI2
F0.069266907870769501
sI3
F-0.1196637824177742
sI4
F0.069266907870769501
sI5
F-0.1196637824177742
sI6
F0.069266907870769501
sI7
F-0.1196637824177742
sI8
F0.069266907870769501
sI9
F-0.1196637824177742
sI10
F0.069266907870769501
sI11
F-0.1196637824177742
ssS'ClC(Cl)Cl'
p715
(dp716
I0
F-0.08741152286529541
sI1
F0.18010662496089935
sI2
F-0.08741152286529541
sI3
F-0.08741152286529541
ssS'CCCCOCCOCCCC'
p717
(dp718
I0
F-0.065298154950141907
sI1
F-0.053979594260454178
sI2
F-0.029863892123103142
sI3
F0.046661868691444397
sI4
F-0.37906023859977722
sI5
F0.069993719458580017
sI6
F0.069993719458580017
sI7
F-0.37906023859977722
sI8
F0.046661868691444397
sI9
F-0.029863892123103142
sI10
F-0.053979594260454178
sI11
F-0.065298154950141907
ssS'CCCCCCCCC'
p719
(dp720
I0
F-0.065382376313209534
sI1
F-0.056171663105487823
sI2
F-0.053568638861179352
sI3
F-0.053316030651330948
sI4
F-0.053306311368942261
sI5
F-0.053316030651330948
sI6
F-0.053568638861179352
sI7
F-0.056171663105487823
sI8
F-0.065382376313209534
ssS'CC(Br)CBr'
p721
(dp722
I0
F-0.051855482161045074
sI1
F0.021403161808848381
sI2
F-0.088463775813579559
sI3
F0.015435954555869102
sI4
F-0.091608457267284393
ssS'CCOCCOCCOCCO'
p723
(dp724
I0
F-0.041562225669622421
sI1
F0.043841179460287094
sI2
F-0.37934669852256775
sI3
F0.069981671869754791
sI4
F0.070112027227878571
sI5
F-0.37666767835617065
sI6
F0.070114396512508392
sI7
F0.070114180445671082
sI8
F-0.37667787075042725
sI9
F0.069837935268878937
sI10
F0.066503152251243591
sI11
F-0.39398032426834106
ssS'CCCCCCCCO'
p725
(dp726
I0
F-0.065382376313209534
sI1
F-0.056171663105487823
sI2
F-0.053568627685308456
sI3
F-0.053314585238695145
sI4
F-0.05322207510471344
sI5
F-0.051123730838298798
sI6
F-0.029877400025725365
sI7
F0.043052412569522858
sI8
F-0.39637657999992371
ssS'CCCCCCCCN'
p727
(dp728
I0
F-0.065382376313209534
sI1
F-0.056171663105487823
sI2
F-0.053568631410598755
sI3
F-0.053315218538045883
sI4
F-0.053259193897247314
sI5
F-0.052105214446783066
sI6
F-0.040892768651247025
sI7
F-0.0077275438234210014
sI8
F-0.33047351241111755
ssS'CCOC(=O)OCC'
p729
(dp730
I0
F-0.030395032837986946
sI1
F0.092115066945552826
sI2
F-0.43458783626556396
sI3
F0.50773584842681885
sI4
F-0.203139528632164
sI5
F-0.43458783626556396
sI6
F0.092115066945552826
sI7
F-0.030395032837986946
ssS'CC(O)C(N)C(=O)O'
p731
(dp732
I0
F-0.036810532212257385
sI1
F0.077045485377311707
sI2
F-0.39117404818534851
sI3
F0.1290452778339386
sI4
F-0.31628111004829407
sI5
F0.32266366481781006
sI6
F-0.25048181414604187
sI7
F-0.48001319169998169
ssS'NC(CO)C(=O)O'
p733
(dp734
I0
F-0.31651541590690613
sI1
F0.12646567821502686
sI2
F0.069022811949253082
sI3
F-0.39413559436798096
sI4
F0.32237115502357483
sI5
F-0.25049510598182678
sI6
F-0.48002138733863831
ssS'CCO'
p735
(dp736
I0
F-0.041838478296995163
sI1
F0.040220588445663452
sI2
F-0.39666372537612915
ssS'CCN'
p737
(dp738
I0
F-0.052905220538377762
sI1
F-0.010576262138783932
sI2
F-0.33074840903282166
ssS'CCI'
p739
(dp740
I0
F-0.056305877864360809
sI1
F-0.0033184362109750509
sI2
F-0.086675934493541718
ssS'CCCCCl'
p741
(dp742
I0
F-0.065340675413608551
sI1
F-0.055037271231412888
sI2
F-0.039873804897069931
sI3
F0.022285487502813339
sI4
F-0.12671715021133423
ssS'CCSSCC'
p743
(dp744
I0
F-0.055350311100482941
sI1
F0.00084429688286036253
sI2
F-0.094458922743797302
sI3
F-0.094458922743797302
sI4
F0.00084429688286036253
sI5
F-0.055350311100482941
ssS'CC(C)CCOC=O'
p745
(dp746
I0
F-0.062647983431816101
sI1
F-0.043895293027162552
sI2
F-0.062647983431816101
sI3
F-0.016321245580911636
sI4
F0.091239653527736664
sI5
F-0.46789020299911499
sI6
F0.29257568717002869
sI7
F-0.25613883137702942
ssS'CCC'
p747
(dp748
I0
F-0.065645433962345123
sI1
F-0.059038359671831131
sI2
F-0.065645433962345123
ssS'CC1NCCNC1'
p749
(dp750
I0
F-0.048524100333452225
sI1
F0.016423875465989113
sI2
F-0.31172889471054077
sI3
F0.0079713398590683937
sI4
F0.0077445264905691147
sI5
F-0.31393140554428101
sI6
F0.010339840315282345
ssS'CCCCCS'
p751
(dp752
I0
F-0.065381884574890137
sI1
F-0.056142501533031464
sI2
F-0.05279223620891571
sI3
F-0.044412471354007721
sI4
F-0.0097915735095739365
sI5
F-0.1793639212846756
ssS'OC(=O)C(Cl)Cl'
p753
(dp754
I0
F-0.47923800349235535
sI1
F0.33651727437973022
sI2
F-0.24920691549777985
sI3
F0.20369656383991241
sI4
F-0.0925440713763237
sI5
F-0.0925440713763237
ssS'ClC=C'
p755
(dp756
I0
F-0.093597918748855591
sI1
F-0.0029594018124043941
sI2
F-0.087680444121360779
ssS'CC(=O)CCl'
p757
(dp758
I0
F-0.0043962509371340275
sI1
F0.14402841031551361
sI2
F-0.29868349432945251
sI3
F0.080758646130561829
sI4
F-0.1183057501912117
ssS'CCCCCCCCCCCC'
p759
(dp760
I0
F-0.065382376313209534
sI1
F-0.056171663105487823
sI2
F-0.053568638861179352
sI3
F-0.053316026926040649
sI4
F-0.053306140005588531
sI5
F-0.053305968642234802
sI6
F-0.053305968642234802
sI7
F-0.053306140005588531
sI8
F-0.053316026926040649
sI9
F-0.053568638861179352
sI10
F-0.056171663105487823
sI11
F-0.065382376313209534
ssS'CCl'
p761
(dp762
I0
F0.010839188471436501
sI1
F-0.13043063879013062
ssS'CCCCCO'
p763
(dp764
I0
F-0.065380938351154327
sI1
F-0.056087598204612732
sI2
F-0.051386378705501556
sI3
F-0.029887460172176361
sI4
F0.04305223748087883
sI5
F-0.39637657999992371
ssS'CCCCCN'
p765
(dp766
I0
F-0.065381564199924469
sI1
F-0.056124713271856308
sI2
F-0.052367869764566422
sI3
F-0.04090283066034317
sI4
F-0.0077277165837585926
sI5
F-0.33047351241111755
ssS'CCCCCC'
p767
(dp768
I0
F-0.065382376313209534
sI1
F-0.056171834468841553
sI2
F-0.053578697144985199
sI3
F-0.053578697144985199
sI4
F-0.056171834468841553
sI5
F-0.065382376313209534
ssS'ClCC(=O)N(CC=C)CC=C'
p769
(dp770
I0
F-0.11613601446151733
sI1
F0.10151910781860352
sI2
F0.23755520582199097
sI3
F-0.27349308133125305
sI4
F-0.33424550294876099
sI5
F0.038735512644052505
sI6
F-0.072401627898216248
sI7
F-0.10132485628128052
sI8
F0.038735512644052505
sI9
F-0.072401627898216248
sI10
F-0.10132485628128052
ssS'COC(CC(=O)C)(C)C'
p771
(dp772
I0
F0.036205604672431946
sI1
F-0.37835657596588135
sI2
F0.069087684154510498
sI3
F0.034448210150003433
sI4
F0.13219067454338074
sI5
F-0.29991191625595093
sI6
F-0.0055502424947917461
sI7
F-0.035652924329042435
sI8
F-0.035652924329042435
ssS'CNCCO'
p773
(dp774
I0
F-0.016348166391253471
sI1
F-0.31747126579284668
sI2
F0.018103469163179398
sI3
F0.055531915277242661
sI4
F-0.39505466818809509
ssS'C1CCCCC1'
p775
(dp776
I0
F-0.053305968642234802
sI1
F-0.053305968642234802
sI2
F-0.053305968642234802
sI3
F-0.053305968642234802
sI4
F-0.053305968642234802
sI5
F-0.053305968642234802
ssS'COCCOCCOCCO'
p777
(dp778
I0
F0.035574827343225479
sI1
F-0.38229772448539734
sI2
F0.069619134068489075
sI3
F0.070097245275974274
sI4
F-0.37666794657707214
sI5
F0.070114396512508392
sI6
F0.070114180445671082
sI7
F-0.37667787075042725
sI8
F0.069837935268878937
sI9
F0.066503152251243591
sI10
F-0.39398032426834106
ssS'CC(C)(C)CO'
p779
(dp780
I0
F-0.057979099452495575
sI1
F-0.015035673975944519
sI2
F-0.057979099452495575
sI3
F-0.057979099452495575
sI4
F0.04789884015917778
sI5
F-0.39583122730255127
ssS'OCC(Br)CBr'
p781
(dp782
I0
F-0.39518281817436218
sI1
F0.056408137083053589
sI2
F0.04735853523015976
sI3
F-0.085654936730861664
sI4
F0.017934096977114677
sI5
F-0.091503813862800598
ssS'FC(F)(F)CCl'
p783
(dp784
I0
F-0.16973347961902618
sI1
F0.40172392129898071
sI2
F-0.16973347961902618
sI3
F-0.16973347961902618
sI4
F0.11824198067188263
sI5
F-0.1168486550450325
ssS'CCNCC'
p785
(dp786
I0
F-0.052682444453239441
sI1
F-0.0077513577416539192
sI2
F-0.317281574010849
sI3
F-0.0077513577416539192
sI4
F-0.052682444453239441
ssS'N#CCCCCC#N'
p787
(dp788
I0
F-0.19834738969802856
sI1
F0.062125101685523987
sI2
F0.035092793405056
sI3
F-0.039209514856338501
sI4
F-0.039209514856338501
sI5
F0.035092793405056
sI6
F0.062125101685523987
sI7
F-0.19834738969802856
ssS'NC(CC(=O)O)C(=O)O'
p789
(dp790
I0
F-0.31795147061347961
sI1
F0.11365865170955658
sI2
F0.071241259574890137
sI3
F0.30503469705581665
sI4
F-0.25239679217338562
sI5
F-0.48117536306381226
sI6
F0.32057809829711914
sI7
F-0.250581294298172
sI8
F-0.48007458448410034
ssS'COC'
p791
(dp792
I0
F0.035078376531600952
sI1
F-0.38792836666107178
sI2
F0.035078376531600952
ssS'OCC(O)C(O)C(O)C(O)CO'
p793
(dp794
I0
F-0.3935791552066803
sI1
F0.071727268397808075
sI2
F0.10551787912845612
sI3
F-0.38791421055793762
sI4
F0.11057861149311066
sI5
F-0.38751256465911865
sI6
F0.11057861149311066
sI7
F-0.38751256465911865
sI8
F0.10551787912845612
sI9
F-0.38791421055793762
sI10
F0.071727268397808075
sI11
F-0.3935791552066803
ssS'CCCCCCO'
p795
(dp796
I0
F-0.065382368862628937
sI1
F-0.05617021769285202
sI2
F-0.05348457396030426
sI3
F-0.051133789122104645
sI4
F-0.029877573251724243
sI5
F0.043052408844232559
sI6
F-0.39637657999992371
ssS'CCCCCCN'
p797
(dp798
I0
F-0.065382368862628937
sI1
F-0.056170850992202759
sI2
F-0.053521689027547836
sI3
F-0.052115272730588913
sI4
F-0.040892943739891052
sI5
F-0.0077275452204048634
sI6
F-0.33047351241111755
ssS'ClCCl'
p799
(dp800
I0
F-0.10913232713937759
sI1
F0.096706390380859375
sI2
F-0.10913232713937759
ssS'CC(C)CNCC(C)C'
p801
(dp802
I0
F-0.061560548841953278
sI1
F-0.034551043063402176
sI2
F-0.061560548841953278
sI3
F-0.0025678628589957952
sI4
F-0.31622311472892761
sI5
F-0.0025678628589957952
sI6
F-0.034551043063402176
sI7
F-0.061560548841953278
sI8
F-0.061560548841953278
ssS'ClCCOCOCCCl'
p803
(dp804
I0
F-0.12420536577701569
sI1
F0.045900661498308182
sI2
F0.063004940748214722
sI3
F-0.3541942834854126
sI4
F0.14631932973861694
sI5
F-0.3541942834854126
sI6
F0.063004940748214722
sI7
F0.045900661498308182
sI8
F-0.12420536577701569
ssS'CC(N)C(=O)O'
p805
(dp806
I0
F-0.039123203605413437
sI1
F0.10026952624320984
sI2
F-0.31867286562919617
sI3
F0.31967794895172119
sI4
F-0.25061309337615967
sI5
F-0.48009422421455383
ssS'C1CCN2C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]2C1'
p807
(dp808
I0
F-0.050587542355060577
sI1
F-0.040346931666135788
sI2
F-0.0015532902907580137
sI3
F-0.29972857236862183
sI4
F0.0027794258203357458
sI5
F-0.012562789022922516
sI6
F-0.042147796601057053
sI7
F-0.012562789022922516
sI8
F0.0027794258203357458
sI9
F-0.29972857236862183
sI10
F-0.0015532902907580137
sI11
F-0.040346931666135788
sI12
F-0.050587542355060577
sI13
F-0.037175025790929794
sI14
F0.01359278243035078
sI15
F0.01359278243035078
sI16
F-0.037175025790929794
ssS'CCCC#N'
p809
(dp810
I0
F-0.064399845898151398
sI1
F-0.043052412569522858
sI2
F0.034795999526977539
sI3
F0.062113732099533081
sI4
F-0.19834756851196289
ssS'C=COC=C'
p811
(dp812
I0
F-0.063612043857574463
sI1
F0.08288043737411499
sI2
F-0.47388032078742981
sI3
F0.08288043737411499
sI4
F-0.063612043857574463
ssS'CCN(CC)C(=S)SSC(=S)N(CC)CC'
p813
(dp814
I0
F-0.04747416079044342
sI1
F0.016456056386232376
sI2
F-0.35443326830863953
sI3
F0.016456056386232376
sI4
F-0.04747416079044342
sI5
F0.14695129980300001
sI6
F-0.047604911029338837
sI7
F-0.0203349298545
sI8
F-0.0203349298545
sI9
F0.14695129980300001
sI10
F-0.047604911029338837
sI11
F-0.35443326830863953
sI12
F0.016456056386232376
sI13
F-0.04747416079044342
sI14
F0.016456056386232376
sI15
F-0.04747416079044342
ssS'ClCC(C)OC(C)CCl'
p815
(dp816
I0
F-0.12390206754207611
sI1
F0.048372339457273483
sI2
F0.068597584962844849
sI3
F-0.037479449063539505
sI4
F-0.37309199571609497
sI5
F0.068597584962844849
sI6
F-0.037479449063539505
sI7
F0.048372339457273483
sI8
F-0.12390206754207611
ssS'ClCCBr'
p817
(dp818
I0
F-0.12581032514572144
sI1
F0.032014217227697372
sI2
F0.016740182414650917
sI3
F-0.091518089175224304
ssS'CCC(CC)CO'
p819
(dp820
I0
F-0.065033793449401855
sI1
F-0.051133301109075546
sI2
F-0.018638422712683678
sI3
F-0.051133301109075546
sI4
F-0.065033793449401855
sI5
F0.045856080949306488
sI6
F-0.39608854055404663
ssS'OCC1OC(O)C(O)C(O)C1O'
p821
(dp822
I0
F-0.39356651902198792
sI1
F0.072132095694541931
sI2
F0.11228079348802567
sI3
F-0.34158486127853394
sI4
F0.18357034027576447
sI5
F-0.36573123931884766
sI6
F0.13305167853832245
sI7
F-0.38499283790588379
sI8
F0.11333587765693665
sI9
F-0.38739508390426636
sI10
F0.11109617352485657
sI11
F-0.38749763369560242
ssS'CC(=C)C1CC=C(C)C(=O)C1'
p823
(dp824
I0
F-0.043900772929191589
sI1
F-0.076649799942970276
sI2
F-0.099835909903049469
sI3
F-0.010136979632079601
sI4
F-0.027358157560229301
sI5
F-0.077456347644329071
sI6
F-0.011959596537053585
sI7
F-0.036568965762853622
sI8
F0.15836924314498901
sI9
F-0.29455685615539551
sI10
F0.017293721437454224
ssS'CC(C)I'
p825
(dp826
I0
F-0.053693525493144989
sI1
F0.0052955108694732189
sI2
F-0.053693525493144989
sI3
F-0.083223812282085419
ssS'CCCCOC=C'
p827
(dp828
I0
F-0.065257258713245392
sI1
F-0.052932273596525192
sI2
F-0.019043626263737679
sI3
F0.087242640554904938
sI4
F-0.50181865692138672
sI5
F0.075658366084098816
sI6
F-0.064227461814880371
ssS'CCCCC(=O)O'
p829
(dp830
I0
F-0.065366975963115692
sI1
F-0.055613752454519272
sI2
F-0.043051626533269882
sI3
F0.04531368613243103
sI4
F0.30283936858177185
sI5
F-0.25248587131500244
sI6
F-0.48123037815093994
ssS'CC(C)N'
p831
(dp832
I0
F-0.050255190581083298
sI1
F-0.0017924216808751225
sI2
F-0.050255190581083298
sI3
F-0.32826298475265503
ssS'CC(C)O'
p833
(dp834
I0
F-0.039228294044733047
sI1
F0.048347614705562592
sI2
F-0.039228294044733047
sI3
F-0.39370691776275635
ssS'CC(C)C'
p835
(dp836
I0
F-0.063037246465682983
sI1
F-0.049986079335212708
sI2
F-0.063037246465682983
sI3
F-0.063037246465682983
ssS'OCC1OCCCC1'
p837
(dp838
I0
F-0.39367839694023132
sI1
F0.069333583116531372
sI2
F0.080528482794761658
sI3
F-0.37583500146865845
sI4
F0.047052402049303055
sI5
F-0.029489915817975998
sI6
F-0.048557087779045105
sI7
F-0.024376993998885155
ssS'CC(C)OC(C)C'
p839
(dp840
I0
F-0.038939096033573151
sI1
F0.052185624837875366
sI2
F-0.038939096033573151
sI3
F-0.3761436939239502
sI4
F0.052185624837875366
sI5
F-0.038939096033573151
sI6
F-0.038939096033573151
ssS'CCCCCCCCCCCCCCCCCC(=O)O'
p841
(dp842
I0
F-0.065382376313209534
sI1
F-0.056171663105487823
sI2
F-0.053568638861179352
sI3
F-0.053316026926040649
sI4
F-0.053306140005588531
sI5
F-0.053305968642234802
sI6
F-0.053305968642234802
sI7
F-0.053305968642234802
sI8
F-0.053305968642234802
sI9
F-0.053305968642234802
sI10
F-0.053305968642234802
sI11
F-0.053305968642234802
sI12
F-0.053305748850107193
sI13
F-0.053290568292140961
sI14
F-0.052748091518878937
sI15
F-0.042789068073034286
sI16
F0.045323751866817474
sI17
F0.30283954739570618
sI18
F-0.25248587131500244
sI19
F-0.48123037815093994
ssS'CCCCCCOCCOCCO'
p843
(dp844
I0
F-0.065382368862628937
sI1
F-0.05617021769285202
sI2
F-0.053484417498111725
sI3
F-0.051124237477779388
sI4
F-0.029601668938994408
sI5
F0.046671990305185318
sI6
F-0.37906002998352051
sI7
F0.069995835423469543
sI8
F0.070112064480781555
sI9
F-0.37667787075042725
sI10
F0.069837935268878937
sI11
F0.066503152251243591
sI12
F-0.39398032426834106
ssS'FC(F)(F)C(F)(F)Cl'
p845
(dp846
I0
F-0.16381916403770447
sI1
F0.46884900331497192
sI2
F-0.16381916403770447
sI3
F-0.16381916403770447
sI4
F0.41516825556755066
sI5
F-0.17746371030807495
sI6
F-0.17746371030807495
sI7
F-0.037632372230291367
ssS'NC(CCC(=O)O)C(=O)O'
p847
(dp848
I0
F-0.31842765212059021
sI1
F0.1036832332611084
sI2
F-0.016649346798658371
sI3
F0.047372065484523773
sI4
F0.3029172420501709
sI5
F-0.25248441100120544
sI6
F-0.48122948408126831
sI7
F0.31998401880264282
sI8
F-0.2506001889705658
sI9
F-0.48008626699447632
ssS'CSCCC(N)C(=O)O'
p849
(dp850
I0
F-0.01839890331029892
sI1
F-0.16535699367523193
sI2
F-0.004976585041731596
sI3
F-0.018028980121016502
sI4
F0.10391068458557129
sI5
F-0.31841549277305603
sI6
F0.31999918818473816
sI7
F-0.25059986114501953
sI8
F-0.4800860583782196
ssS'CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O'
p851
(dp852
I0
F-0.063524976372718811
sI1
F-0.028655558824539185
sI2
F0.1489902138710022
sI3
F-0.049416162073612213
sI4
F-0.083734922111034393
sI5
F-0.034743048250675201
sI6
F-0.049508582800626755
sI7
F-0.049211729317903519
sI8
F-0.030426114797592163
sI9
F0.24736613035202026
sI10
F-0.27296802401542664
sI11
F-0.27653363347053528
sI12
F0.32765069603919983
sI13
F-0.24792607128620148
sI14
F-0.27653363347053528
sI15
F0.24736613035202026
sI16
F-0.27296802401542664
ssS'ClC(Cl)(Cl)Cl'
p853
(dp854
I0
F-0.066421300172805786
sI1
F0.26568520069122314
sI2
F-0.066421300172805786
sI3
F-0.066421300172805786
sI4
F-0.066421300172805786
ssS'CC(C)CCC(=O)C'
p855
(dp856
I0
F-0.062760472297668457
sI1
F-0.0467112697660923
sI2
F-0.062760472297668457
sI3
F-0.044056940823793411
sI4
F0.0060198926366865635
sI5
F0.12935009598731995
sI6
F-0.30003082752227783
sI7
F-0.0056677591055631638
ssS'CCCI'
p857
(dp858
I0
F-0.064651347696781158
sI1
F-0.047130022197961807
sI2
F-0.00073531310772523284
sI3
F-0.086386732757091522
ssS'CC/C(=N/O)C'
p859
(dp860
I0
F-0.059998035430908203
sI1
F-0.014193340204656124
sI2
F0.053680036216974258
sI3
F-0.098929189145565033
sI4
F-0.41091379523277283
sI5
F-0.022885067388415337
ssS'COC=C'
p861
(dp862
I0
F0.076568037271499634
sI1
F-0.5049852728843689
sI2
F0.075230173766613007
sI3
F-0.064244411885738373
ssS'CCCCN(CCO)CCCC'
p863
(dp864
I0
F-0.065335147082805634
sI1
F-0.054953679442405701
sI2
F-0.04067755863070488
sI3
F-0.0017872313037514687
sI4
F-0.30106049776077271
sI5
F0.021413872018456459
sI6
F0.0557975172996521
sI7
F-0.39504459500312805
sI8
F-0.0017872313037514687
sI9
F-0.04067755863070488
sI10
F-0.054953679442405701
sI11
F-0.065335147082805634
ssS'CC(C)CC(O)CC(C)C'
p865
(dp866
I0
F-0.062678396701812744
sI1
F-0.044677067548036575
sI2
F-0.062678396701812744
sI3
F-0.024675387889146805
sI4
F0.054471813142299652
sI5
F-0.39311033487319946
sI6
F-0.024675387889146805
sI7
F-0.044677067548036575
sI8
F-0.062678396701812744
sI9
F-0.062678396701812744
ssS'C=CC=C'
p867
(dp868
I0
F-0.099086731672286987
sI1
F-0.070082306861877441
sI2
F-0.070082306861877441
sI3
F-0.099086731672286987
ssS'C1CCCNCC1'
p869
(dp870
I0
F-0.052050314843654633
sI1
F-0.052050314843654633
sI2
F-0.040669262409210205
sI3
F-0.0048919464461505413
sI4
F-0.31673258543014526
sI5
F-0.0048919464461505413
sI6
F-0.040669262409210205
ssS'CCCCN(CCCC)CCCC'
p871
(dp872
I0
F-0.065335147082805634
sI1
F-0.054953694343566895
sI2
F-0.040679249912500381
sI3
F-0.0018838889664039016
sI4
F-0.30333814024925232
sI5
F-0.0018838889664039016
sI6
F-0.040679249912500381
sI7
F-0.054953694343566895
sI8
F-0.065335147082805634
sI9
F-0.0018838889664039016
sI10
F-0.040679249912500381
sI11
F-0.054953694343566895
sI12
F-0.065335147082805634
ssS'CC(Cl)C(Cl)(Cl)C(O)O'
p873
(dp874
I0
F-0.045586224645376205
sI1
F0.068833068013191223
sI2
F-0.11982144415378571
sI3
F0.18360505998134613
sI4
F-0.094309389591217041
sI5
F-0.094309389591217041
sI6
F0.1864299476146698
sI7
F-0.36560928821563721
sI8
F-0.36560928821563721
ssS'FC(Cl)(Cl)C(F)(Cl)Cl'
p875
(dp876
I0
F-0.20133237540721893
sI1
F0.3196122944355011
sI2
F-0.059139963239431381
sI3
F-0.059139963239431381
sI4
F0.3196122944355011
sI5
F-0.20133237540721893
sI6
F-0.059139963239431381
sI7
F-0.059139963239431381
ssS'CC1CCCCC1'
p877
(dp878
I0
F-0.062509715557098389
sI1
F-0.044280070811510086
sI2
F-0.050711188465356827
sI3
F-0.053052105009555817
sI4
F-0.053286053240299225
sI5
F-0.053052105009555817
sI6
F-0.050711188465356827
ssS'ClC(Cl)(Cl)C(Cl)(Cl)Cl'
p879
(dp880
I0
F-0.078797146677970886
sI1
F0.23639144003391266
sI2
F-0.078797146677970886
sI3
F-0.078797146677970886
sI4
F0.23639144003391266
sI5
F-0.078797146677970886
sI6
F-0.078797146677970886
sI7
F-0.078797146677970886
ssS'CCCOC(=O)CC'
p881
(dp882
I0
F-0.062135990709066391
sI1
F-0.021484008058905602
sI2
F0.091007821261882782
sI3
F-0.46569356322288513
sI4
F0.30499625205993652
sI5
F-0.25231245160102844
sI6
F0.042667277157306671
sI7
F-0.054834317415952682
ssS'ClC=C(Cl)Cl'
p883
(dp884
I0
F-0.09035908430814743
sI1
F0.034510314464569092
sI2
F0.11760319024324417
sI3
F-0.069914355874061584
sI4
F-0.069914355874061584
ssS'N#CC(C)(C)/N=N/C(C)(C)C#N'
p885
(dp886
I0
F-0.19556237757205963
sI1
F0.094103775918483734
sI2
F0.16151930391788483
sI3
F-0.024574782699346542
sI4
F-0.024574782699346542
sI5
F-0.17093086242675781
sI6
F-0.17093086242675781
sI7
F0.16151930391788483
sI8
F-0.024574782699346542
sI9
F-0.024574782699346542
sI10
F0.094103775918483734
sI11
F-0.19556237757205963
ssS'Fc1c[nH]c(=O)[nH]c1=O'
p887
(dp888
I0
F-0.19925722479820251
sI1
F0.20378902554512024
sI2
F0.04715241864323616
sI3
F-0.31115570664405823
sI4
F0.32534712553024292
sI5
F-0.24802221357822418
sI6
F-0.27164387702941895
sI7
F0.28906482458114624
sI8
F-0.26602476835250854
ssS'CNCC(=O)O'
p889
(dp890
I0
F-0.015893718227744102
sI1
F-0.31004148721694946
sI2
F0.094072304666042328
sI3
F0.31696909666061401
sI4
F-0.25093868374824524
sI5
F-0.48029157519340515
ssS'CCC(C)(O)C#C'
p891
(dp892
I0
F-0.061676323413848877
sI1
F-0.015780769288539886
sI2
F0.12172479182481766
sI3
F-0.024540562182664871
sI4
F-0.37793275713920593
sI5
F-0.072073541581630707
sI6
F-0.1170666292309761
ssS'NC1CCCCC1'
p893
(dp894
I0
F-0.32771176099777222
sI1
F0.0038778460584580898
sI2
F-0.037988800555467606
sI3
F-0.051831580698490143
sI4
F-0.053191013634204865
sI5
F-0.051831580698490143
sI6
F-0.037988800555467606
ssS'[O-][N+](=O)OC1COC2C(O[N+](=O)[O-])COC12'
p895
(dp896
I0
F-0.10889637470245361
sI1
F0.29445841908454895
sI2
F-0.10889637470245361
sI3
F-0.30526831746101379
sI4
F0.15919651091098785
sI5
F0.076516345143318176
sI6
F-0.37058958411216736
sI7
F0.11478560417890549
sI8
F0.15919651091098785
sI9
F-0.30526831746101379
sI10
F0.29445841908454895
sI11
F-0.10889637470245361
sI12
F-0.10889637470245361
sI13
F0.076516345143318176
sI14
F-0.37058958411216736
sI15
F0.11478560417890549
ssS'OC(=O)CCCCCCCCC(=O)O'
p897
(dp898
I0
F-0.48123037815093994
sI1
F0.30283954739570618
sI2
F-0.25248587131500244
sI3
F0.045323751866817474
sI4
F-0.042789068073034286
sI5
F-0.052748091518878937
sI6
F-0.053290348500013351
sI7
F-0.053290348500013351
sI8
F-0.052748091518878937
sI9
F-0.042789068073034286
sI10
F0.045323751866817474
sI11
F0.30283954739570618
sI12
F-0.25248587131500244
sI13
F-0.48123037815093994
ssS'CCCCCC(=O)C'
p899
(dp900
I0
F-0.065382175147533417
sI1
F-0.056158579885959625
sI2
F-0.05314699187874794
sI3
F-0.046397160738706589
sI4
F0.0057766400277614594
sI5
F0.12933994829654694
sI6
F-0.30003100633621216
sI7
F-0.0056679490953683853
ssS'NC(=O)N'
p901
(dp902
I0
F-0.35184624791145325
sI1
F0.30905640125274658
sI2
F-0.24938617646694183
sI3
F-0.35184624791145325
ssS'CC1(C)C2CCC(C2)C1=C'
p903
(dp904
I0
F-0.055871114134788513
sI1
F-0.011613816022872925
sI2
F-0.055871114134788513
sI3
F-0.031948216259479523
sI4
F-0.049036111682653427
sI5
F-0.046378064900636673
sI6
F-0.019741389900445938
sI7
F-0.043008767068386078
sI8
F-0.068360865116119385
sI9
F-0.099029310047626495
ssS'CCCC(=O)OCC'
p905
(dp906
I0
F-0.064824000000953674
sI1
F-0.045647088438272476
sI2
F0.045238513499498367
sI3
F0.30525681376457214
sI4
F-0.25230064988136292
sI5
F-0.46596932411193848
sI6
F0.088454589247703552
sI7
F-0.030535673722624779
ssS'CCCCCCC(=O)C'
p907
(dp908
I0
F-0.065382376313209534
sI1
F-0.056171461939811707
sI2
F-0.053555555641651154
sI3
F-0.052894383668899536
sI4
F-0.046387273818254471
sI5
F0.0057768113911151886
sI6
F0.12933994829654694
sI7
F-0.30003100633621216
sI8
F-0.0056679490953683853
ssS'CCCC(C)(COC(=O)N)COC(=O)NC(C)C'
p909
(dp910
I0
F-0.065357841551303864
sI1
F-0.055398501455783844
sI2
F-0.041569486260414124
sI3
F0.036105841398239136
sI4
F-0.053074397146701813
sI5
F0.10178533941507339
sI6
F-0.4489937424659729
sI7
F0.40400844812393188
sI8
F-0.22485320270061493
sI9
F-0.33492827415466309
sI10
F0.10179293155670166
sI11
F-0.44883891940116882
sI12
F0.40684503316879272
sI13
F-0.22459827363491058
sI14
F-0.31931838393211365
sI15
F0.026490418240427971
sI16
F-0.044898491352796555
sI17
F-0.044898491352796555
ssS'CCCCCCCCCCCCNC(=N)N'
p911
(dp912
I0
F-0.065382376313209534
sI1
F-0.056171663105487823
sI2
F-0.053568638861179352
sI3
F-0.053316026926040649
sI4
F-0.053306140005588531
sI5
F-0.053305968642234802
sI6
F-0.053305961191654205
sI7
F-0.053304843604564667
sI8
F-0.05324077233672142
sI9
F-0.051630675792694092
sI10
F-0.035689622163772583
sI11
F0.017457831650972366
sI12
F-0.3567633330821991
sI13
F0.18520502746105194
sI14
F-0.26962205767631531
sI15
F-0.37016043066978455
ssS'C1CCC=CC1'
p913
(dp914
I0
F-0.049530144780874252
sI1
F-0.049530144780874252
sI2
F-0.035062506794929504
sI3
F-0.088539086282253265
sI4
F-0.088539086282253265
sI5
F-0.035062506794929504
ssS'CC(O)CCO'
p915
(dp916
I0
F-0.038866084069013596
sI1
F0.053349580615758896
sI2
F-0.39332887530326843
sI3
F-0.0039288741536438465
sI4
F0.045504070818424225
sI5
F-0.39627513289451599
ssS'CCCOC(=O)C'
p917
(dp918
I0
F-0.062135994434356689
sI1
F-0.021484201774001122
sI2
F0.090997070074081421
sI3
F-0.46588870882987976
sI4
F0.30212271213531494
sI5
F-0.25263497233390808
sI6
F0.033944495022296906
ssS'ClC/C=C/CCl'
p919
(dp920
I0
F-0.12220850586891174
sI1
F0.040407948195934296
sI2
F-0.072640135884284973
sI3
F-0.072640135884284973
sI4
F0.040407948195934296
sI5
F-0.12220850586891174
ssS'OCC1(O)OCC(O)C(O)C1O'
p921
(dp922
I0
F-0.39065918326377869
sI1
F0.09981074184179306
sI2
F0.21826469898223877
sI3
F-0.3615836501121521
sI4
F-0.34294182062149048
sI5
F0.078883357346057892
sI6
F0.1060447096824646
sI7
F-0.387899249792099
sI8
F0.11336369812488556
sI9
F-0.3873940110206604
sI10
F0.138418048620224
sI11
F-0.38456177711486816
ssS'ClC(Cl)(Cl)C=O'
p923
(dp924
I0
F-0.075528949499130249
sI1
F0.24514961242675781
sI2
F-0.075528949499130249
sI3
F-0.075528949499130249
sI4
F0.17090058326721191
sI5
F-0.29857483506202698
ssS'O=C1CNC(=O)CN1'
p925
(dp926
I0
F-0.2730536162853241
sI1
F0.23933205008506775
sI2
F0.096695147454738617
sI3
F-0.3455042839050293
sI4
F0.23933205008506775
sI5
F-0.2730536162853241
sI6
F0.096695147454738617
sI7
F-0.3455042839050293
ssS'CCCCOCCO'
p927
(dp928
I0
F-0.065298154950141907
sI1
F-0.053979594260454178
sI2
F-0.029863893985748291
sI3
F0.046661652624607086
sI4
F-0.37907043099403381
sI5
F0.069719366729259491
sI6
F0.066501028835773468
sI7
F-0.39398035407066345
ssS'CN1CCOCC1'
p929
(dp930
I0
F-0.013196349143981934
sI1
F-0.30179369449615479
sI2
F0.021481281146407127
sI3
F0.059350103139877319
sI4
F-0.37879317998886108
sI5
F0.059350103139877319
sI6
F0.021481281146407127
ssS'NC(CCC(=O)N)C(=O)O'
p931
(dp932
I0
F-0.31842860579490662
sI1
F0.10361820459365845
sI2
F-0.018362471833825111
sI3
F0.028297172859311104
sI4
F0.21698957681655884
sI5
F-0.27537277340888977
sI6
F-0.36967888474464417
sI7
F0.3199828565120697
sI8
F-0.25060021877288818
sI9
F-0.48008626699447632
ssS'OCCOCCOCCOCCO'
p933
(dp934
I0
F-0.39398032426834106
sI1
F0.066503152251243591
sI2
F0.069837935268878937
sI3
F-0.37667787075042725
sI4
F0.070114180445671082
sI5
F0.070114396512508392
sI6
F-0.37666764855384827
sI7
F0.070114396512508392
sI8
F0.070114180445671082
sI9
F-0.37667787075042725
sI10
F0.069837935268878937
sI11
F0.066503152251243591
sI12
F-0.39398032426834106
ssS'COC(=O)C1=CCCN(C)C1'
p935
(dp936
I0
F0.080941006541252136
sI1
F-0.4656243622303009
sI2
F0.33422365784645081
sI3
F-0.24656520783901215
sI4
F0.047212734818458557
sI5
F-0.071482464671134949
sI6
F-0.021316679194569588
sI7
F0.0016712261131033301
sI8
F-0.30154404044151306
sI9
F-0.013017064891755581
sI10
F0.02991161122918129
ssS'COC(=C/C(=O)O)/C(=O)C(=C)C'
p937
(dp938
I0
F0.077729426324367523
sI1
F-0.49238964915275574
sI2
F0.17309688031673431
sI3
F0.069233685731887817
sI4
F0.33171176910400391
sI5
F-0.24695225059986115
sI6
F-0.47797396779060364
sI7
F0.22241491079330444
sI8
F-0.2855154275894165
sI9
F-0.0069094016216695309
sI10
F-0.092080414295196533
sI11
F-0.036347147077322006
ssS'ICI'
p939
(dp940
I0
F-0.074763156473636627
sI1
F0.051622506231069565
sI2
F-0.074763156473636627
ssS'NCC(=O)O'
p941
(dp942
I0
F-0.32100388407707214
sI1
F0.091814234852790833
sI2
F0.3167559802532196
sI3
F-0.25094762444496155
sI4
F-0.48029711842536926
ssS'CCC1(CC)C(=O)NC(=O)N(C)C1=O'
p943
(dp944
I0
F-0.063843347132205963
sI1
F-0.032550081610679626
sI2
F0.12809410691261292
sI3
F-0.032550081610679626
sI4
F-0.063843347132205963
sI5
F0.24319650232791901
sI6
F-0.27335408329963684
sI7
F-0.27665075659751892
sI8
F0.33001816272735596
sI9
F-0.24769659340381622
sI10
F-0.26620599627494812
sI11
F0.019107293337583542
sI12
F0.24553538858890533
sI13
F-0.27313205599784851
ssS'N#CCCC#N'
p945
(dp946
I0
F-0.19830973446369171
sI1
F0.063203766942024231
sI2
F0.048078328371047974
sI3
F0.048078328371047974
sI4
F0.063203766942024231
sI5
F-0.19830973446369171
ssS'CC(F)F'
p947
(dp948
I0
F-0.0035702579189091921
sI1
F0.23542697727680206
sI2
F-0.21085985004901886
sI3
F-0.21085985004901886
ssS'CC1CCCC1'
p949
(dp950
I0
F-0.062509715557098389
sI1
F-0.044280070811510086
sI2
F-0.050711017102003098
sI3
F-0.053042318671941757
sI4
F-0.053042318671941757
sI5
F-0.050711017102003098
ssS'OCC#CCO'
p951
(dp952
I0
F-0.38365417718887329
sI1
F0.10382112860679626
sI2
F-0.072580203413963318
sI3
F-0.072580203413963318
sI4
F0.10382112860679626
sI5
F-0.38365417718887329
ssS'CNN'
p953
(dp954
I0
F-0.0017246792558580637
sI1
F-0.26361721754074097
sI2
F-0.27172175049781799
ssS'O=C1NC(=O)C(O)(C2(O)C(=O)NC(=O)NC2=O)C(=O)N1'
p955
(dp956
I0
F-0.24792367219924927
sI1
F0.32777795195579529
sI2
F-0.27462074160575867
sI3
F0.27368485927581787
sI4
F-0.27041187882423401
sI5
F0.27010691165924072
sI6
F-0.3686034083366394
sI7
F0.27010691165924072
sI8
F-0.3686034083366394
sI9
F0.27368485927581787
sI10
F-0.27041187882423401
sI11
F-0.27462074160575867
sI12
F0.32777795195579529
sI13
F-0.24792367219924927
sI14
F-0.27462074160575867
sI15
F0.27368485927581787
sI16
F-0.27041187882423401
sI17
F0.27368485927581787
sI18
F-0.27041187882423401
sI19
F-0.27462074160575867
ssS'C1CO1'
p957
(dp958
I0
F0.070114403963088989
sI1
F0.070114403963088989
sI2
F-0.37666764855384827
ssS'CCCOCCC'
p959
(dp960
I0
F-0.063187338411808014
sI1
F-0.032461054623126984
sI2
F0.046290073543787003
sI3
F-0.38147401809692383
sI4
F0.046290073543787003
sI5
F-0.032461054623126984
sI6
F-0.063187338411808014
ssS'CC(=CCCC(C)(O)C=C)C'
p961
(dp962
I0
F-0.044212572276592255
sI1
F-0.080424457788467407
sI2
F-0.085768498480319977
sI3
F-0.031782776117324829
sI4
F-0.01730051264166832
sI5
F0.079954326152801514
sI6
F-0.032405313104391098
sI7
F-0.38609153032302856
sI8
F-0.060644488781690598
sI9
F-0.10025379061698914
sI10
F-0.044212572276592255
ssS'S=C=S'
p963
(dp964
I0
F-0.014826502650976181
sI1
F0.029653005301952362
sI2
F-0.014826502650976181
ssS'CC(C)C(NC(=O)C)C(=O)O'
p965
(dp966
I0
F-0.060225866734981537
sI1
F-0.015841089189052582
sI2
F-0.060225866734981537
sI3
F0.12880530953407288
sI4
F-0.34276583790779114
sI5
F0.21707826852798462
sI6
F-0.27544581890106201
sI7
F0.014844226650893688
sI8
F0.3259652853012085
sI9
F-0.2499801367521286
sI10
F-0.47970980405807495
ssS'NC1(C(=O)O)CCCC1'
p967
(dp968
I0
F-0.31588536500930786
sI1
F0.11424428969621658
sI2
F0.32316964864730835
sI3
F-0.25025197863578796
sI4
F-0.47987496852874756
sI5
F-0.024222739040851593
sI6
F-0.050889976322650909
sI7
F-0.050889976322650909
sI8
F-0.024222739040851593
ssS'ClCC(Br)CBr'
p969
(dp970
I0
F-0.12547044456005096
sI1
F0.035667587071657181
sI2
F0.037775803357362747
sI3
F-0.086864642798900604
sI4
F0.01686427928507328
sI5
F-0.091550938785076141
ssS'NCCNCCO'
p971
(dp972
I0
F-0.32920807600021362
sI1
F0.0048380130901932716
sI2
F0.0075413743034005165
sI3
F-0.3131965696811676
sI4
F0.018457308411598206
sI5
F0.055544629693031311
sI6
F-0.39505445957183838
ssS'OCC(O)C1OC(=O)C(O)=C1O'
p973
(dp974
I0
F-0.39351758360862732
sI1
F0.073222070932388306
sI2
F0.12143728882074356
sI3
F-0.38633152842521667
sI4
F0.1906803697347641
sI5
F-0.44520071148872375
sI6
F0.37749722599983215
sI7
F-0.24232468008995056
sI8
F0.24387985467910767
sI9
F-0.4993862509727478
sI10
F0.18594281375408173
sI11
F-0.5050472617149353
ss.
|