Datasets:
Zhaohan-Meng
/
InteractBind

Dataset card Data Studio Files
xet
 Community
1
pubchem_id
string
uniprot_id
string
selfies
string
smiles
string
saprot
string
fasta
string
att_site
string
label
int64
affinity
float64
Hydrogen bonding_binding_site
string
Salt Bridges_binding_site
string
π–π Stacking_binding_site
string
Cation–π_binding_site
string
Hydrophobic_binding_site
string
Van der Waals_binding_site
string
Overall_binding_site
string
s748
P00490
[NH0][Branch1][C][H][C@@H1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)[C@H](C)NC=C1COP(=O)(O)O
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1AHP_3_k12
2
-6.6
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s282
P07911
[C@@H1][Branch2][Ring2][C][CH2][NH0][Branch2][Ring1][#Branch1][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][OH0][CH2][OH0][Ring1][=Branch1][CH2][C@H1][Branch1][C][CH3][CH3][Branch1][Ring1][OH0][H][C@@H1][Branch2][Ring1][#Branch1][NH0][Branch2][Ring1][C][C...
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3ECG_1_k12
1
-10.2
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176
Q01109
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7ATQ_2_k12
0
-3.3
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s525
Q9Y233
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679
P00760
[OH0][=S@@][Branch1][C][CH3][CH3]
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6YIU_1_k12
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5288834
Q4LAB0
[CH3][C@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CC(C)(C)O
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5G3C_1_k12
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174
Q9BPX1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4TYV_2_k12
0
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174
P00740
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6CD5_2_k12
0
-2.1
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s710
P00734
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5IN5_1_k12
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8200
P43020
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P37508
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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8U42_2_k12
0
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8117
A0A172J1V3
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6YN4_2_k12
0
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s84
P02945
[CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][H][C@@H1][Branch1][S][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch1][C@H1][Branch2][Ring1][Ring1][CH0][=CH1][CH0][=CH0][Branch1][Branch2][CH0][Branch1][C][ClH0][=CH1][Ring1][#Branch1][OH0][CH2][OH0][Ring1][Branch2][NH0]...
Cc1cccc(C(=O)[C@@H]2C(O)=C(O)N(c3ccc(CC(=O)O)cc3)[C@H]2c2cc(Cl)c3c(c2)OCO3)c1
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4IBG_2_k12
1
-8.1
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174
A2QEQ6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7PRB_3_k12
0
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23615404
P96789
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O=C(CO)[C@H](O)[C@@H](O)COP(=O)(O)O
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2IYP_3_k12
2
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753
Q76NL8
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OCC(O)CO
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8EX2_1_k12
0
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Q60151
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OCCN1CCN(CCS(O)(O)O)CC1
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5V36_3_k12
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P9WHE9
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OCC(O)CO
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8Q24_2_k12
0
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284
P30749
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1NVJ_2_k12
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444205
Q8FVS7
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7VLF_2_k12
0
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s3
P02945
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH1][=CH0][=CH1][CH2][CH2][CH3]
CCCC=C=CCCCCCCCCCC
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2G87_2_k12
0
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8134
Q80Z29
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
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4Z7J_3_k12
0
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447053
P06276
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6QAB_5_k12
0
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s319
A0A0H3C605
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CCCCCCC=CCCCCCC=C[C@@H](O)[C@H](N)CO
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1OOP_1_k12
1
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s126
Q06807
[CH0][Branch2][Ring1][N][NH0][Branch2][Ring1][#Branch1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH0][Branch1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][=CH1][Ring1][#Branch2][H][=CH1][CH1][=CH0][Branch1][C][CH3][CH0][Branch2][Ring1][N][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH0][...
Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC1NC=CC=C1[C@@H]1C=CNCN1
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QVLKARIMDAAIKRMKKDDHRDFAGELEVLCKLGHHPNIINLLGACEHYLAIEYAPHGNLLDFLRKSRVLETDPAFAIANSTASTLSSQQLLHFAADVARGMDYLSQKQFIHRDLAARNILVGENYVAKIADFGLMGRLPVRWMAIESLNYSVYTTNSDVWSYGVLLWEIVSLGGTPYCGMTCAELYEKLPQGYRLEKPLNCDDEVYDLMRQCWREKPYERPSFAQILVSLNRMLEERKTYVNTTLYEKFTYAGI
2OSC_1_k12
1
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8117
P0DOX8
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8OJV_2_k12
0
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174
P56220
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6Z54_1_k12
0
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753
P0DTC2
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TIYESTEDKAALTSVVDLVKLSDQYRQSAILHYAVADKLFDLTQTGRTPAEVAASFGMVEGKAAILLHALAALGLLTKEGDAFRNTALTERYLTTTSADYIGPIVEHQYLQWDNWPRLGEILRSEKPLAFQQESRFAHDTRARDAFNDAMVRLSQPMVDVVSELGVFARARTVIDLAGGHGTYLAQVLRRHPQLTGQIWDLPTTRDAARKTIHAHDLGGRVEFFEKNLLDARNFEGGAADVVMLNDCLHYFDAREAREVIGHAAGLVKPGGALLILTMTMNDDRVTPALSADFSLHMMVNTNHGELHPTPWIAGVVRDAG...
3MCZ_1_k12
0
-3.3
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8200
P00742
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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8QWT_1_k12
0
-3.4
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s478
P29473
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][Ring1][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Branch1][NH0][CH2][CH0][Branch1][O][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][OH0][H][=C...
NC1=C2NCN([C@@H]3O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]4O[C@@H](N5C=CC=C(C(N)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2NCN1
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3KFT_2_k12
1
-8.5
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6V72_1_k12
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444205
Q02083
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6DXW_1_k12
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269167
P16083
[CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][=CH0][Ring1][#Branch2][CH0][Branch1][C][CH3][=CH1][CH0][=Branch1][C][=OH0][NH0][Ring1][Branch2][H]
COc1ccc(OC)c2c(C)cc(=O)[nH]c12
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AGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQAGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKK...
3O2N_1_k12
2
-6.8
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6342367
Q68T42
[NH0][Branch1][C][H][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
NC(=[NH2+])NCC(=O)O
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1XCJ_2_k12
2
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3776
P25006
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFAPMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFA
3U18_1_k12
0
-2.7
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18757515
P00720
[CH0][Branch1][Ring1][CH1][=OH0][=CH1][CH2][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][=Branch2]
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1Z42_1_k12
0
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56947176
Q9I3D1
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4E32_3_k12
1
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444205
P08799
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1XLU_1_k12
0
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753
P07550
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6VYO_2_k12
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s115
K9N4V7
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6UNX_1_k12
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5288845
O76074
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3C01_2_k12
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s212
A0R033
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4JR5_2_k12
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5VNV_1_k12
0
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185698
Q5SID2
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OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
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2YG0_1_k12
0
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s653
Q90966
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3LQG_2_k12
1
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8117
P83791
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7TW9_4_k12
0
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s1116
Q9VWX8
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CN(C)CC[C@H](CN(C)CC=CN1c2ccccc2Sc2ccc(Cl)cc21)N1c2ccccc2Sc2ccc(Cl)cc21
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5G08_2_k12
1
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6NN4_1_k12
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444205
I1S2N3
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6RYV_1_k12
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s228
P00157
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CN1C=CNC2=C1NC(N)NC2=O
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3H2F_1_k12
2
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753
P0A1F6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2HRD_2_k12
0
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s741
519609
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH1][=OH0][C@@H1][SH0][SH0][CH2][CH2][Ring1][Branch1]
O=CCCCC[C@H]1CCSS1
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1HPC_1_k12
0
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s645
Q837Z8
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RELVTRDRLASDLAALGVRPGGVLLVHASLSALGWVCGGAQAVVLALQDAVGKEGTLVMPTFSGDLSDPSTWRRPPVPEDWWPVIREQMPPFDPDLTPTRGMGAVAECFRRAAGAVRSGHPQNSFAAWGAHAEQVVAEHGLTERLGRGSPLEQVYRLDGQVLLLGCGFESNTSFHLAEYRTAYPGRRSHRRRVPVPEGDRVRWVEQEDIVYFEEDFQTMGESCLTRTPGHSRGTVGEAAAVLYGQRAFVDLACEWMTAHRDLAR
3SMA_1_k12
1
-7.3
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444205
P15121
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1FZK_1_k12
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s947
Q92RN6
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5WJS_2_k12
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s376
P03367
[C@@H1][Branch2][Ring2][Branch1][NH0][Branch2][Ring1][S][CH0][=Branch1][C][=OH0][C@@H1][Branch2][Ring1][Ring1][NH0][Branch1][#C][CH0][=Branch1][C][=OH0][CH2][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H][C@@H1][Branch1][C][CH3][CH3][H][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1...
CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N[C@H](Cc1ccccc1)[C@@H](O)[C@H](N)[C@H](O)Cc1ccccc1
PdQdIdTdLvWpKdRfPqLwVwTwIkKaIfGqGnQdLiKdEiAaLgLeDdTaGpAdDaDaTwVeIeEeEdMdSdLhPdGdRdWwKdPwKdMwIdGdGdIpGpGgFiIdKiVwRtQkYdDfQqItIwImEaItAnGnHrKiAdItGtTiVyLtVyGyPhTdPpVgNgIyIdGyRpNvLtLcTvQvIrGpAdTdLdNdFdPdQdIdTdLvWpKdRfPqLwVwTwIkKaIfGqGnQdLiKdEiAeLgLeDdTaGpAdDqDaTwVeIeEeEdMdSdLhPpGaRdWwKdPwKdMwIdGaGdIpGpGgFiIdKiVwRtQkYgDaQq...
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNFPQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
3TOH_1_k12
1
-9.6
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8117
Q92835
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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GVPTYGAIILDETLENVLLVQGYLAKSGWGFPKGKVNKEEAPHDCAAREVFEETGFDIKDYICKDDYIELRINDQLARLYIIPGIPKDTKFNPKTRREIRNIEWFSIEKLPCHRNDMTPKSKLGLAPNKFFMAIPFIRPLRDWLSRRFG
5QOO_4_k12
0
-3.9
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444655
P0CS83
[CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
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AVPVTLHNEQVTYAADITVGSNNQKLNVIVDTGSSDLWVPDVNVDCQVTYSDQTADFCKQKGTYDPSGSSASQDLNTPFKIGYGDGSSSQGTLYKDTVGFGGVSIKNQVLADVDSTSIDQGILGVGYKTNEAGGSYDNVPVTLKKQGVIAKNAYSLYLNSPDAATGQIIFGGVDNAKYSGSLIALPVTSDRELRISLGSVEVSGKTINTDNVDVLLDSGTTITYLQQDLADQIIKAFNGKLTQDSNGNSFYEVDCNLSGDVVFNFSKNAKISVPASEFAASKCQLLFDVNDANILGDNFLRSAYIVYDLDDNEISLAQVK...
3PVK_1_k12
2
-5
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s561
H9N289
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C[C@H]1CCCCN2NC=C(C3NC(NC4C=CC(N5CCN(C)CC5)=CN4)NC=C3F)C12
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6OQI_1_k12
1
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8182
Q7NDN8
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
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4IL9_4_k12
2
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64960
P09382
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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8J3Y_1_k12
0
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753
Q9HL57
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7LSF_1_k12
0
-4.7
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5288834
P02867
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CC(C)(C)O
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5ERV_2_k12
0
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753
P19821
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LEEAPWPPPEGAFVGFVLSRKEPMWADLLALAAARGGRVHRAPEPYKALRDLKEARGLLAKDLSVLALREGLGLPPGDDPMLLAYLLDPSNTTPEGVARRYGGEWTEEAGERAALSERLFANLWGRLEGEERLLWLYREVERPLSAVLAHMEATGVRLDVAYLRALSLEVAEEIARLEAEVFRLAGHPFNLNSRDQLERVLFDELGLPAIGKTEKTGKRSTSAAVLEALREAHPIVEKILQYRELTKLKSTYIDPLPDLIHPRTGRLHTRFNQTATATGRLSSSDPNLQNIPVRTPLGQRIRRAFIAEEGWLLVALDYSQ...
3M8R_1_k12
0
-3
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66553086
K4FF95
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CN(c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)S(=O)(=O)c1ccccc1
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RKGIILAGGSGTRLHPATLAISKQLLPVYDKPMIYYPLSTLMLAGIREILIISTPQDTPRFQQLLGDGSNWGLDLQYAVQPSPDGLAQAFLIGESFIGNDLSALVLGDNLYYGHDFHELLGSASQRQTGASVFAYHVLDPERYGVVEFDQGGKAISLEEKPLEPKSNYAVTGLYFYDQQVVDIARDLKPSPRGELEITDVNRAYLERGQLSVEIMGRGYAWLDTGTHDSLLEAGQFIATLENRQGLKVACPEEIAYRQKWIDAAQLEKLAAPLAKNGYGQYLKRLLTETVY
4ASJ_1_k12
1
-9.1
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753
P00760
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3RU4_2_k12
0
-2.9
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69630329
P44742
[NH0][Branch2][Ring1][Ring1][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH0][Branch1][#Branch2][CH1][=CH0][Branch1][C][CH3][NH0][Ring1][=Branch1][H][CH2][Ring2][Ring1][=Branch2]
Cc1cc2c([nH]1)NC(=O)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2
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4PD8_1_k12
1
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284
Q02834
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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3FK8_1_k12
0
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s608
P49327
[CH1][=CH0][Branch1][P][CH2][CH2][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH0][Ring1][Branch2][OH0][CH3][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Ring1][=C][SH0][Ring2][Ring1][=N]
COc1ccc(OC)c(CCC2=CSC3NC(N)NC(N)=C23)c1
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3MCV_1_k12
1
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s17
Q24498
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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MNGKIALEEHFATEETLMDSAGFVPDKDWPELRSRLLDIQDRRVRLMDEHGIETMILSLNAPAVQAIADSTRANETARRANDFLAEQVAKQPTRFRGFAALPMQDPELAARELERCVKELGFVGALVNGFSQDNRSAVPLYYDMAQYWPFWETVQALDVPFYLHPRNPLPSDARIYDGHAWLLGPTWAFGQETAVHALRLMGSGLFDKYPALKIILGHMGEGLPYSMWRIDHRNAWIKTTPKYPAKRKIVDYFNENFYLTTSGNFRTQTLIDAILEIGADRILFSTDWPFENIDHAADWFENTSISEADRKKIGWGNAQN...
3S4T_2_k12
0
-3.9
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s619
Q32ZE1
[CH1][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][H][=OH0][CH0][=CH0][Branch1][=Branch1][CH2][CH2][CH2][Ring1][Branch1][NH0][Branch1][C][H][NH0][Ring1][=C][H]
CNC(=O)C1NNC2=C1CCC2
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6YKZ_1_k12
2
-6.1
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4713218
B6I985
[NH0][Branch1][C][H][Branch1][C][H][CH2][SH0][H]
NCS
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GHMKLSLSPPPYADAPVVVLISGLGGSGSYWLPQLAVLEQEYQVVCYDQRGTGNNPDTLAEDYSIAQMAAELHQALVAAGIEHYAVVGHALGALVGMQLALDYPASVTVLISVNGWLRINAHTRRCFQVRERLLYSGGAQAWVEAQPLFLYPADWMAARAPRLEAEDALALAHFQGKNNLLRRLNALKRADFSHHADRIRCPVQIICASDDLLVPTACSSELHAALPDSQKMVMPYGGHACNVTDPETFNALLLNGLASLLHHREAAL
3V48_1_k12
0
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753
P00918
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6SF6_1_k12
0
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s699
Q6B0I6
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COc1cc(C(=O)NCCCN2CCN(C)CC2)ccc1NC(=O)c1csc2c1NCNC2=O
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GPLHMIDYKEIEVEEVVGRGAFGVVCKAKWRAKDVAIKQIESESERKAFIVELRQLSRVNHPNIVKLYGACLNPVCLVMEYAEGGSLYNVLHGAEPLPYYTAAHAMSWCLQCSQGVAYLHSMQPKALIHRDLKPPNLLLVAGGTVLKICDFGTGSAAWMAPEVFEGSNYSEKCDVFSWGIILWEVITRRKPFDEIGGPAFRIMWAVHNGTRPPLIKNLPKPIESLMTRCWSKDPSQRPSMEEIVKIMTHLMRYFPGADEPLQYPCQHSLPPGEDGRVEPYVDFAEFYRLWSVDHG
5JGB_1_k12
1
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s42
Q06187
[NH0][Branch1][C][H][CH1][=CH1][NH0][CH0][=Branch2][=Branch1][#Branch2][=CH0][Branch2][Ring2][N][CH0][=CH1][CH1][=CH0][Branch2][Ring1][=C][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH1][=CH1][CH0][Branch1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][=CH1][Ring1][O][CH1][=CH0][Ring2][...
COc1cc(C(=O)NC2C=C(C(F)(F)F)C=CN2)ccc1C1=C2C(N)NC=CN2C([C@@H]2CC[C@H]3CCC(=O)N3C2)N1
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GSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES
6X3O_2_k12
1
-13.4
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174
P00415
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5L0N_2_k12
0
-2.3
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753
B1KD83
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AKLVNAEHLDALYQKVTVANKTELGLIHIYSEFPDYRWVKDPIEGVSAIDDVARAAIFYQRQYQATGSAADLEKVKSLVEFILYQRADNGYFYNFIYPDHSINKEYKTSVAEPNWWTWRALWALTQVYPTLVKTDNALAQRTRETIFATIDVIYKDFNFKQTRGEKEGVAVPEWLPHTAGDQASVLLMALSDAQALEAKPEIEKMMRSLAAGIMLMQVKDTSSPVNGAFLSWQNLWHGYGNSQAYALLVAGNRLGDRDMIKAAFNELDHFHPWLISNGLLNEFTVRQQGEKVTLIEQKKFSQIAYIIRPMVFANIKAWEI...
7TEM_3_k12
0
-3.4
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s133
Q9GK12
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2Y5Z_1_k12
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444205
P55915
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7NX8_3_k12
2
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444205
P11838
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4UO7_1_k12
0
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176
O22476
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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7Q4X_2_k12
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18609349
P17931
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@H](O)[C@@H]1O
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7BE3_1_k12
0
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90655273
P22411
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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4FLU_2_k12
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Q9GZT9
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174
P50996
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PC2_1_k12
0
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s656
Q01063
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2OLN_1_k12
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TQAVEAGEKTVEQFVQALNKGDYNKAAEMTSKKAANKSALSEKEILDKYQNIYGAADVKGLQISNLKVDKKDDSTYSFSYKAKMNTSLGELKDLSYKGTLDRNDGQTTINWQPNLVFPEMEGNDKVSLTTQEAARGNIIDRNGEPLATTGKLKQLGVVPSKLGDGGEKTANIKAIASSFDLTEDAINQAISQSWVQPDYFVPLKIIDGATPELPAGATIQEVDGRYYPLGEAAAQLIGYVGDITAEDIDKNPELSSNGKIGRSGLEMAFDKDLRGTTGGKLSITDADGVEKKVLIEHEVQNGKDIKLTIDAKAQKTAFDS...
8F3Y_1_k12
1
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174
P31116
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6DPN_1_k12
0
-2.3
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594590
P07700
[CH1][=CH1][CH0][=CH0][Branch2][Ring1][C][CH0][Branch1][N][NH0][CH2][CH2][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1][=CH1][Ring1][=N][CH1][=CH1][NH0][Ring1][=C][H]
c1cc(N2CCNCC2)c2cc[nH]c2c1
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GAELLSQQWEAGMSLLMALVVLLIVAGNVLVIAAIGSTQRLQTLTNLFITSLACADLVVGLLVVPFGATLVVRGTWLWGSFLCELWTSLDVLCVTASIETLCVIAIDRYLAITSPFRYQSLMTRARAKVIICTVWAISALVSFLPIMMHWWRDEDPQALKCYQDPGCCDFVTNRAYAIASSIISFYIPLLIMIFVALRVYREAKEQIRKIDRASKRKTSRVMLMREHKALKTLGIIMGVFTLCWLPFFLVNIVNVFNRDLVPDWLFVAFNWLGYANSAMNPIIYCRSPDFRKAFKRLLA
3ZPQ_1_k12
1
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s17
Q96WM9
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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MQIFVKTLTGKTITLEVEPSDTIENVKAKIQDKEGIPPDQQRLIFAGKQLEDGRTLSDYNIQKESTLHLVLRL
3NS8_2_k12
0
-4.2
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753
P0DP35
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4G27_1_k12
0
-4.3
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679
Q4JAZ7
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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8CFI_4_k12
0
-2.6
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