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
107022056
O14965
[ClH0][CH0][=CH1][CH1][=CH1][CH0][Branch1][=N][NH0][Branch1][=Branch2][CH0][=Branch1][C][=OH0][CH2][CH2][SH0][H][H][=CH0][Ring1][=C][FH0]
O=C(CCS)Nc1cccc(Cl)c1F
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5ORL_1_k12
0
-4.9
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s299
P0DOX5
[OH0][Branch1][N][PH0][Branch1][Ring1][OH0][H][CH2][CH2][CH2][CH2][CH2][CH3][CH2][C@@H1][Branch1][C][CH3][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CCCCCCP(O)OC[C@@H](C)Cc1ccccc1
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ADNYAATRYPIILVHGLTGTDKYAGVLEYWYGIQEDLQQRGATVYVANLSGFQSDDGPNGRGEQLLAYVKTVLAATGATKVNLVGHSQGGLTSRYVAAVAPDLVASVTTIGTPHRGSEFADFVQGVLAYDPTGLSSTVIAAFVNVFGILTSSSNNTNQDALAALKTLTTAQAATYNQNYPSAGLGAPGSCQTGAPTETVGGNTHLLYSWAGTAIQPTISVGGVTGATDTSTIPLVDPANALDPSTLALFGTGTVMVNRGSGQNDGVVSKCSALYGQVLSTSYKWNHLDEINQLLGVRGANAEDPVAVIRTHANRLKLAGV
1YS2_1_k12
2
-6.9
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s113
A4NBN9
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CN(CC1=CNC2=C(N1)C(N)NC(N)N2)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
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NAMIISLIAALAADRVIGMENAMPWHLPADLAWFKRNTLNKPVIMGRKTFESIGRPLPGRLNIVISSQPGTDERVTWAASIEEALAFAGNAEEVMVMGGGRVYKQFLDRANRMYLTHIDAEVGGDTHFPDYEPDEWESVFSEFHDADEANSHSYCFEILERR
5HI6_1_k12
1
-9
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P18858
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3TF1_1_k12
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62551
Q8ZKF6
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OCCOCCOCCOCCOCCO
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3ZV7_2_k12
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356
P55064
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
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4IKY_1_k12
0
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81462
P29474
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OCCN(CCO)C(CO)(CO)CO
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8FGP_1_k12
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8182
P32926
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
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6V3I_2_k12
0
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11005
P0DTE8
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CCCCCCCCCCCCCC(=O)O
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8A8R_1_k12
2
-6.6
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10296561
P41146
[CH2][Branch2][Ring1][N][NH0][Branch2][Ring1][#Branch1][CH0][=Branch1][C][=OH0][C@@H1][NH0][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][CH2][CH2][Ring1][N][H][CH2][CH2][NH0][CH2][CH2][C@@][Branch1][=N][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH2][OH0][Ring1][=Branch2][CH2][C...
O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1
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4EA3_3_k12
1
-9.2
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s1048
P29473
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][C@@H1][OH0][C@H1][Branch1][#Branch2][CH2][OH0][PH0][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][Ring1][N]
NC1=C2NCN([C@H]3CC[C@@H](COP(O)O)O3)C2NCN1
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3RB6_2_k12
2
-6.4
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446996
P07550
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][#C]
OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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GRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIF
1DZE_2_k12
0
-2.7
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8117
O31567
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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GAGVLGNAAAADPGPPTRPAHNAAGVSPEMVQVPAEAQRIVVLSGDQLDALCALGLQSRIVAAALPNSSSSQPSYLGTTVHDLPGVGTRSAPDLRAIAAAHPDLILGSQGLTPQLYPQLAAIAPTVFTAAPGADWENNLRGVGAATARIAAVDALITGFAEHATQVGTKHDATHFQASIVQLTANTMRVYGANNFPASVLSAVGVDRPPSQRFTDKAYIEIGTTAADLAKSPDFSAADADIVYLSCASEAAAERAAVILDSDPWRKLSANRDNRVFVVNDQVWQTGEGMVAARGIVDDLRWVDAP
7UQ0_3_k12
0
-3.6
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s292
P95629
[NH0][Branch2][Ring2][#Branch2][CH0][=Branch1][C][=OH0][C@H1][Branch2][Ring1][Ring1][NH0][Branch1][C][H][OH0][C@@][Branch1][C][CH3][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][H][CH0][=CH1][SH0][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][Branch2][H][Branch1][C][H][C@H1][Branch1][#Branch1][CH0][=Branch...
CC(C)(ON[C@@H](C(=O)N[C@H](C(=O)O)[C@@H]1N[C@H](C(=O)O)[C@H](CN2C=CC=CC2)CS1)C1=CSC(N)N1)C(=O)O
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EWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFFPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP
7ASS_1_k12
2
-6.3
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P0DOX7
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7WJS_2_k12
0
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s114
P16201
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2Z65_3_k12
1
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90263
P15647
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][CH2][OH0][CH2][CH2][OH0][H]
COCCOCCOCCOCCO
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3TWV_2_k12
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45088834
P18946
[CH2][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][C@H1][NH0][Branch1][C][CH3][CH2][CH2][CH2][Ring1][=Branch1]
CN1CCC[C@H]1C1=CC=CNC1
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5KXI_2_k12
2
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s688
Q53U08
[CH2][Branch1][=N][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCNc1ccccc1
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ASRSVIRSIIKSSRLEEDRKRYLMTLLDDIKGANDLAKFHQMLVKIIMKHHHHH
1OKS_1_k12
0
-4.3
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176
Q3Z5M9
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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GMSAPVTLINPFKVPADKLEAAIEYWEAHRDFMAQQPGYLSTQLHQSIDEGATYQLINVAIWQSEADFYQAAQKMRQALGEGLAGNPALYRVIRT
2RIL_1_k12
0
-2.3
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174
O95696
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5JIJ_2_k12
0
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5288834
P03367
[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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4FAB_1_k12
0
-3
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5232593
P09960
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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VDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVY...
3FTW_1_k12
0
-3.4
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s203
O06961
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3U4C_1_k12
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s110
P63018
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5AQT_4_k12
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s520
Q9Y233
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8JSV_1_k12
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s795
P06010
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5M7K_1_k12
1
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s520
P18031
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1Q6N_1_k12
1
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8172
P76578
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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KLAQQSAGKVLTLLDLSEVQLDGAATLVLTFSIPLDPDQDFSRVIHVVDKKSGKVDGAWELSDNLKELRLRHLEPKRDLIVTIGKEVKALNNATFSKDYEKTITTRDIQPSVGFASRGSLLPGKVVEGLPVMALNVNNVDVNFFRVKPESLPAFISQWEYRSDKLLQMADLVYTGRFDLNPARNTREKLLLPLGDIKPLQQAGVYLAVMNQAGRYDYSNPATLFTLSDIGVSAHRYHNRLDIFTQSLENGAAQQGIEVSLLNEKGQTLTQATSDAQGHVQLENDKNAALLLARKDGQTTLLDLK
4ZJG_2_k12
0
-3
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8172
P0C2U2
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6YOF_3_k12
0
-3.8
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s226
P47998
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch2][Ring1][Ring1][CH2][NH0][Branch1][C][H][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][SH0][CH3][CH0][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][=N]
CSCC[C@H](NCC1=C(O)C(C)NC=C1COP(=O)(O)O)C(=O)O
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SRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVADRIGFSMISDAEKKGLIKPGESVLIEPTSGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA
1Z7Y_1_k12
1
-7.9
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s1107
P0C0Y9
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2UWV_2_k12
1
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s158
A0A0H2ZIF3
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C[C@@H]1NC=C(COP(=O)(O)O)C(CO)=C1O
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4NOG_4_k12
1
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174
P19139
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SEKEELRERLVKICVENAKRKGDDTEEAREAAREAFELVREAAERAGIDSSEVLELAIRLIKECVENAQREGYDISEACRAAAEAFKRVAEAAKRAGITSSEVLELAIRLIKECVENAQREGYDISEACRAAAEAFKRVAEAAKRAGITSSETLKRAIEEIRKRVEEAQREGNDISEACRQAAEEFRKKAEELKRR
5CWC_1_k12
0
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679
P11838
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7QM7_1_k12
0
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12082256
Q7Z5P4
[C@H1][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][CH0][=CH1][CH1][=CH1][CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][=CH1][Ring1][#Branch2]
O=C(O)[C@@H](Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
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4PVU_1_k12
1
-8.1
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s27
P68453
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6K23_1_k12
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679
Q04609
[OH0][=S@][Branch1][C][CH3][CH3]
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7M1V_2_k12
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s715
Q51948
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2IMD_4_k12
2
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176
P04818
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6EF6_3_k12
0
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753
Q9WCE8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2GTW_2_k12
0
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8117
P0DOX7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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TRKGIILAGGSGTRLYPVTMAVSKQLLPIYDKPMIYYPLSTLMLAGIRDILIISTPQDTPRFQQLLGDGSQWGLNLQYKVDPSPDGLAQAFIIGEEFIGHDDCALVLGDNIFYGHDLPKLMEAAVNKESGATVFAYHVNDPERYGVVEFDTAVSLEEKPLQPKSNYAVTGLYFYDNSVVEMAKNLKPSARGELEITDINRIYMEQGRLSVAMMGRGYAWLDTGTHQSLIEASNFIATIEERQGLKVSCPEEIAFRKNFINAQQVIELAGPLSKNDYGKYLLKMVKMKTRKGIILAGGSGTRLYPVTMAVSKQLLPIYDKP...
3PKQ_1_k12
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679
P47811
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1110
Q8KWT4
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
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5GWT_1_k12
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81462
Q3YWM2
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OCCN(CCO)C(CO)(CO)CO
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6ASM_1_k12
0
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6503
925875
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NC(CO)(CO)CO
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4XOR_6_k12
0
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176
Q9SH66
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4BBO_3_k12
0
-2.4
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174
Q9UIF8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PBA_1_k12
0
-2.8
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
4668
P43652
[CH2][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCC=CCCCCCCCC(=O)O
FdNdSpTlQvKvFvIcElDvNcIvElYlIlTlIlIlAlFcAcQlYlVqQvEpAdTdFlEvEvMsEvKvLlVsKvDvMvVnEvYvKvDvRvCcMvAvDpKvTpLdPpEvCnSpKdLdPpNvNqVvLsQvEvKvIcClApMpEpGpLrPcQvKvHrNvFnSpHvClCvSvKdVdDdApQsRsRlLlCsFsFlYlNsKgKdSqDpVpGpFvLdPdPdFqPdTdLdAcYpEpSdNqRdEcSvLvLlNsHnFvLsYsErVvAsRsRnNlPsFqVqFaAvPlTlLsLvTvVlAsVvHvFcEsEvVpAsKpSpCpTpRpAcIvPvVs...
FNSTQKFIEDNIEYITIIAFAQYVQEATFEEMEKLVKDMVEYKDRCMADKTLPECSKLPNNVLQEKICAMEGLPQKHNFSHCCSKVDAQRRLCFFYNKKSDVGFLPPFPTLAYESNRESLLNHFLYEVARRNPFVFAPTLLTVAVHFEEVAKSCTRAIPVTQYLKAFSSYQKHVCGALLKFGTKVVHFIYIAILSQKFPKIEFKELISLVEDVSSNYDGCCEGDVVQCIRDTSKVMNHICSKQDSISSKIKECCEKKIPERGQCIINSNKDDRPKDLSLREGKFTDSENVCQERDADPDTFFAKFTFEYSRRHPDLSIPE...
5OKL_2_k12
2
-6.6
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s138
P29476
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][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][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
KdKfReCeGeVeLeGqAlTaGaAlVqGnTvRvFlIqLvLvLqSpQpHdPpLvLyEdLyVdAaVyGeAySdDdRvSdSdGfKdKfYsRvDvApVhRdWdKdQdSpAdPdMgPdAdKvVrArDpLdTtVhRdCyClDaPqAvEpFvSpDvCgDqIeIyFeSyGpLdDePlDvApAcGpEvIsEvMvArFnLlKqAvNqFhAaVyFeSyNaAyKpNnYcRcLpDpPfMqVePaLaVdVlPqLlVaNpAlGvHlIqDlVlIfPvAlQsRcKvHvFsGvLhDdKlGgMgLyVyCyNySaNaClAqVlVvGqLpVrVnPlAqKrAl...
KKRCGVLGATGAVGTRFILLLSQHPLLELVAVGASDRSSGKKYRDAVRWKQSAPMPAKVADLTVRCCDPAEFSDCDIIFSGLDPDAAGEIEMAFLKANFAVFSNAKNYRLDPMVPLVVPLVNAGHIDVIPAQRKHFGLDKGMLVCNSNCAVVGLVVPAKALIQKFGPIESVSMVTMQAVSGAGYPGVSSMDIFDNIVPYIPGEEGKISSEARKILGDLNSDLAGFSDQKPLQISVACNRVPVLDGHTVCASLRFVNRPPPTASQVREALREYKPEVQTLGCPSAPKMSIHVMDEVDRPQPRLDRETEGGYACTVGRIRED...
4ZIC_1_k12
1
-9.5
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
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[0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0...
[0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0...
7966
O52866
[CH2][CH2][CH2][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][Ring1][Branch2]
OC1CCCCC1
AdEfElFdPdVaPdNpGqFkEdSwAdYwRdEdVdDpGnVwKiLkHiYkViKkGgGaQaGkPaLeVeMeLeVeHeGaFfGlQaTfWlYvElWcHrQvLlMvPvEvLlArKpRwFhTiVyImAyPiDgLqPdGlLfGgQpSiEdPhPfKpTpGaYqSfGqEqQrVsAqVsYrLvHvKvLvAvRcQvFvSvPvDpRqPaFhDaLyVaAyHaDhIcGrIlWrNnThYpPnMvVcVlKvNpQvArDnIhAaReLyVeYyMeQfAdPdInPqDaApRvIvYvRpFfPdAcFaTdApQvGgEgSgLqVvWvHvFlScFqFlAlAdDp...
AEEFPVPNGFESAYREVDGVKLHYVKGGQGPLVMLVHGFGQTWYEWHQLMPELAKRFTVIAPDLPGLGQSEPPKTGYSGEQVAVYLHKLARQFSPDRPFDLVAHDIGIWNTYPMVVKNQADIARLVYMQAPIPDARIYRFPAFTAQGESLVWHFSFFAADDRLAETLIAGKERFFLEHFIKSHASNTEVFSERLLDLYARSYAKPHSLNASFEYYRALNESVRQNAELAKTRLQMPTMTLAGGGHGGMGTFQLEQMKAYAEDVEGHVLPGCGHWLPEECAAPMNRLVIDFLSRGRHH
5TND_2_k12
0
-4.3
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s192
A8T644
[C@H1][Branch1][Ring1][OH0][H][Branch2][Ring2][O][CH2][NH0][C@H1][Branch1][P][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@][Branch1][C][CH3][Branch1][C][CH3][CH3][CH2][NH0][Branch1][=N][CH2][CH0][=CH1][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1][CH2][CH2][Ring2][Ring1][=Branch1][CH2][C@@H1][Branch1][#Branch2...
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1HSH_1_k12
1
-11.4
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s540
P11461
[CH0][Branch1][C][CH3][=CH1][CH0][=CH1][CH0][=CH0][Branch2][Ring2][O][NH0][Branch2][Ring1][=N][CH2][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][H][OH0][H][OH0][H][CH1][Ring2][Ring1][#Branch1][CH1][=CH0][Ring2][Ring1][N][CH3][NH0][...
CC1=CC2=Cc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)C2C=C1C
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6I25_2_k12
1
-10.9
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24139
P29274
[C@H1][Branch1][Ring1][OH0][H][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][Ring2]
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174
P29736
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5TYE_1_k12
0
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s48
Q9AGA6
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6DUX_1_k12
1
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8189
P58724
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOC
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7QMP_3_k12
0
-3.2
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753
P0ACB3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5X20_2_k12
0
-3.4
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s105
P25321
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NC(=[NH2+])c1ccc(OC2=CC=C(NS(=O)(=O)c3ccc(F)cc3)C(Oc3ccc(C(N)=[NH2+])cc3)N2)cc1
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4JZ1_1_k12
1
-10.5
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s619
P05413
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6ZTI_1_k12
1
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445395
Q02127
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3FJL_2_k12
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79025
Q9ZGI5
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3RTI_3_k12
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Q07889
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4QRO_1_k12
0
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s512
Q5R8R1
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YVSLADLERAARDVLPGEIFDFLAGGSGTEASLVANRTALERVFVIPRMLRDLTDVTTEIDIFGRRAALPMAVAPVAYQRLFHPEGELAVARAARDAGVPYTICTLSSVSLEEIAAVGGRPWFQLFWLRDEKRSLDLVRRAEDAGCEAIVFTVDVPWMGRRLRDMRNGFALPEWVTAANFEFAPATWESVEAVRAHTDLPVVLKGILAVEDARRAVDAGAGGIVVSNHGGRQLDGAVPGIEMLGEIVAAVSGGCEVLVDGGIRSGGDVLKATALGASAVLVGRPVMWALAAAGQDGVRQLLELLAEEVRDAMGLAGCESV...
6A21_1_k12
1
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s601
Q14126
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NC1NC(=O)C2=C(NC=C(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)N2)N1
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4I1N_1_k12
1
-8.6
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[0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s619
P51570
[OH0][=CH0][CH2][CH2][CH2][C@H1][C@H1][Ring1][=Branch1][C@@][CH2][CH2][CH2][CH2][C@@H1][Ring1][=Branch1][NH0][Ring1][#Branch1][CH1][Branch2][Ring1][Branch1][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][OH0][Ring1][#Branch2][NH0][Ring2][Ring1][#Branch1][H]
O=C1CCC[C@@H]2NC(NC3Nc4ccccc4O3)N3[C@H]4CCCC[C@]43[C@@H]12
HdHfAdAaLdRdQqPdQaVpAvErLqLvAvEvAfRqRvAvFvRcEvEpFpGvAdEgPfEfLkAkVkSkAfPfGfRkVwNwLlIfGqEaHpTqDlYvNlQlGfLkVtLkPmMfAgLwEsLwMmTkVmLkVtGkSyPfRdKaDpGqLkVaSwLeLaTeTpSdEpGpAfDdEpPdQrRtLdQmFdPgLqPaTdApQvRgSqLdEaPaGdTpPpRlWlAcNlYlVlKsGlVlIsQrYlYvPpAdAdPdLfPtGyFmSyAiVyVmVyStSrVdPdLvGvGlGqLrScSpSsAlSrLvEnVlArTsYsTvFvLsQcQvLrCtPnDd...
HHAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGAASLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYE...
6Q3X_2_k12
1
-10.1
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0...
8172
P02945
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
VdSdPpKvEvIlLlNvLlTlSvEvLlLlQvKlClSpSdPdAdPpGdPpGvKcElWlEvEsYlVvQvInRvTvLsVqEvKvIqRqKvKvQdKdGfLqSpVdTdFdDdGdKdRlEvDvYlFlPvDvLlMlKvWlAqSvEvNvGpAwSqVrEpGqFwEdMwVdNqFdKpEpEfGgFiGfLiRfAgTqRaDkIaKaAfEqEdLfFrLtWkVgPfRpKvLqLkMdTwVlEvSvAlKcNvSdVlLcGvPlLvYcSvQpDdRpIvLcQvAvMdGrNlIvAsLqAlFvHvLlLlCqElRsAlSpPpNpSrFsWnQvPsYqIsQsTnLd...
VSPKEILNLTSELLQKCSSPAPGPGKEWEEYVQIRTLVEKIRKKQKGLSVTFDGKREDYFPDLMKWASENGASVEGFEMVNFKEEGFGLRATRDIKAEELFLWVPRKLLMTVESAKNSVLGPLYSQDRILQAMGNIALAFHLLCERASPNSFWQPYIQTLPSEYDTPLYFEEDEVRYLQSTQAIHDVFSQYKNTARQYAYFYKVIQTHPHANKLPLKDSFTYEDYRWAVSSVMTRQNQIPTEDGSRVTLALIPLWDMCNHTNGLITTGYNLEDDRCECVALQDFRAGEQIYIFYGTRSNAEFVIHSGFFFDNNSHDRVKI...
6OX3_4_k12
0
-4
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
753
P9WK11
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdGaIdLvEvMlVvAvRvGpWwKdYdFdSdGfNkFtYkYhFwSdRpTwPwKfTfWqYvSvAvEqQvFvClIvSvRvKvAwHgLfTdSdVdSdSdElSvEsQlKlFvLvYlKvAvAcDaGfIfPkHaWfIgGqLwTfKaApGpSlEpGgDdWiYdWgVpDvQgTdSgFdNdKvEvQvScRvRqFaWaIaPvGcEpPpNpNcAvGvNsNaEfHgCtAwNiIqRrVgSnAdLsKrSgWiNyDgGdPhCsDrNdTiFgLtFtImCiKmRdPgYrVdAdGdIpLvEvMlVvAvRvGpWwKdYdFdSdGqNkFtYkYhFwSdRpTw...
AGILEMVARGWKYFSGNFYYFSRTPKTWYSAEQFCISRKAHLTSVSSESEQKFLYKAADGIPHWIGLTKAGSEGDWYWVDQTSFNKEQSRRFWIPGEPNNAGNNEHCANIRVSALKSWNDGPCDNTFLFICKRPYVAGILEMVARGWKYFSGNFYYFSRTPKTWYSAEQFCISRKAHLTSVSSESEQKFLYKAADGIPHWIGLTKAGSEGDWYWVDQTSFNKEQSRRFWIPGEPNNAGNNEHCANIRVSALKSWNDGPCDNTFLFICKRPYV
5M62_1_k12
0
-3.6
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s677
Q5R4R2
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3DJV_1_k12
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25108212
Q8I5R7
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CS(=O)(=O)Nc1ccc(OC[C@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1
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6E7R_4_k12
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177
P31948
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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1ELR_1_k12
0
-1.7
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s726
Q8XVP0
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NC1=C2NCN([C@@H]3O[C@@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)[C@@H]2NCN1
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RVSSGRDLNCVPEIADTLGAVAKQGFDFLCMPVFHPRFKREFIQEPAKNRPGPQTRSDLLLSGRDWNTLIVGKLSPWIRPDSKVEKIRRNSEAAMLQELNFGAYLGLPAFLLPLNQEDNTNLARVLTNHIHTGHHSSMFWMRVPLVAPEDLRDDIIENAPTTHTEEYSGEEKTWMWWHNFRTLCDYSKRIAVALEIGADLPSNHVIDRWLGEPIKAAILPTSIFLTNKKGFPVLSKMHQRLIFRLLKLEVQFIITGTNHHSEKEFCSYLQYLEYLSQNRPPPNAYELFAKGYEDYLQSPLQPLMDNLESQTYEVFEKDPI...
6V0O_1_k12
1
-8.9
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79025
Q04771
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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KFDVEQLLSELNQDEKISLLSAVDFWHTKKIERLGIPAVRVSDGPNGIRGTKFFDGVPSGCFPNGTGLASTFDRDLLETAGKLMAKESIAKNAAVILGPTTNMQRGPLGGRGFESFSEDPYLAGMATSSVVKGMQGEGIAATVKHFVCNDLEDQRFSSNSIVSERALREIYLEPFRLAVKHANPVCIMTAYNKVNGEHCSQSKKLLIDILRDEWKWDGMLMSDWFGTYTTAAAIKNGLDIEFPGPTRWRTRALVSHSLNSREQITTEDVDDRVRQVLKMIKFVVDNLEKTGIVENGPESTSNNTKETSDLLRKIAADSIV...
3AC0_1_k12
2
-6.3
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753
P9WPX7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHLIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEH
3N7A_2_k12
0
-4.4
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s673
Q9F7P4
[CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][NH0][Branch1][C][H][C@H1][Branch1][P][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH0][Ring1][#Branch1][NH0][Branch1][C][H][H][SH0][Ring2][Ring1][Ring2]
NC1=CCNC=C1[C@H]1NNC(N)S1
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4WCF_3_k12
2
-6.3
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s671
P01014
[C@@H1][C@H1][Branch1][=N][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@@H1][Branch1][N][OH0][CH0][=Branch1][C][=OH0][C@H1][Branch1][C][CH3][CH2][CH3][C@@H1][Branch1][C][CH3][C@H1][Ring2][Ring1][#Branch1][C@@H1][OH0][C@@H1][Branch1][Ring1][OH0][H][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][C@@][...
CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)[C@H](C)CC)[C@@H](C)[C@@H]2[C@@H]1[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2O[C@@H](O)[C@@]1(C)O
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MEAAHSKSTEECLAYFGVSETTGLTPDQVKRHLEKYGHNELPAEEGKSLWELVIEQFEDLLVRILLLAACISFVLAWFEEGEETITAFVEPFVILLILIANAIVGVWQERNAENAIEALKEYEPEMGKVYRADRKSVQRIKARDIVPGDIVEVAVGDKVPADIRILSIKSTTLRVDQSILTGESVSVIKHTEPVPDPRAVNQDKKNMLFSGTNIAAGKALGIVATTGVSTEIGKIRDQMAATEQDKTPLQQKLDEFGEQLSKVISLICVAVWLINIGHFNDPVHGGSWIRGAIYYFKIAVALAVAAIPEGLPAVITTCLA...
4UU1_2_k12
1
-8.9
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6572510
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2ZZ6_2_k12
1
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3I8O_3_k12
0
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s174
O34340
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4RGB_1_k12
1
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985
P9WG57
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DAATILSDLSTIKTDINTLTQHFNEFTGDLLQALAAQAVEQQLESDIDQATADAKATSALSAADSTSVTNALLGLKPDIVTSLDAIVAKKPQVDSAGVGSLVLSDLNALQSKTDALSGALQDIATATDKDTIASGTQDIDAAFSSAIAVFS
5J5K_1_k12
1
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s620
P31335
[C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][O][NH0][CH2][NH0][Branch1][C][H][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH0][Ring1][O][NH0][Branch1][C][H][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][N][OH0][H]
NC(=O)C1=C(N)N([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)CN1
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RQQLALLSVSEKAGLVEFARSLNALGLGLIASGGTATALRDAGLPVRDVSDLTGFPEMLGGRVKTLHPAVHAGILARNIPEDNADMNKQDFSLVRVVVCNLYPFVKTVSSPGVTVPEAVEKIDIGGVALLRAAAKNHARVTVVCDPADYSSVAKEMAASKDKDTSVETRRHLALKAFTHTAQYDAAISDYFRKEYSKGVSQLPLRYGMNPHQSPAQLYTTRPKLPLTVVNGSPGFINLCDALNAWQLVKELKQALGIPAAASFKHVSPAGAAVGIPLSEEEAQVCMVHDLHKTLTPLASAYARSRGADRMSSFGDFIALS...
1M9N_2_k12
1
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s604
A4GYZ0
[CH0][Branch2][Ring1][C][CH0][=Branch1][C][=OH0][C@@H1][CH2][CH2][CH2][C@H1][Ring1][Branch1][CH2][CH0][Branch1][C][OH1][=OH0][=CH1][CH1][=CH0][Branch1][N][CH1][NH0][Branch1][C][H][NH0][=NH0][NH0][Ring1][=Branch1][H][CH1][=CH1][Ring2][Ring1][Branch2]
O=C(O)C[C@@H]1CCC[C@H]1C(=O)c1ccc(C2NN=NN2)cc1
HdGfGaTaIeLeVeVeTfGeTlGwTaGpVqGqKsTlVvVvClAlAlLlAlSlAlAlRvQvAlGvIfDaVeAaVeCeKePaVaQeTeGqTvAlRvGvDdDdDsLqAvElVsGcRqLqArGvVhTpQrLyAyGyLhAhRyYfPhQhPpMdAqPrAcAvArAcEvHvAvGvMhAfLaPdAaRpDvQvIvVlRvLsIqAvDvLpDgRhPhGrRyLyTyLyVyEyGyAhGtGhLfLqVgEqLrAhEpPpGsVdTgLvRlDnVsAcVvDvVvAvAhAaAyLeVyVeVfTeAlDdLpGpTgLvNvHsTvKvLvTrLvEvAvLnAvAv...
HGGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIADLDRPGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLNHTKLTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALPAGAASLDAGDFAAMSAAAFDRNWVAGLVGGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIV...
7JT6_2_k12
1
-9
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8200
P34058
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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QILPIRFQEHLQLQNLGINPANIGFSTLTMESDKFICIREKVGEQAQVVIIDMNDPSNPIRRPISADSAIMNPASKVIALKAGKTLQIFNIEMKSKMKAHTMTDDVTFWKWISLNTVALVTDNAVYHWSMEGESQPVKMFDRHSSLAGCQIINYRTDAKQKWLLLTGISAQQNRVVGAMQLYSVDRKVSQPIEGHAASFAQFKMEGNAEESTLFCFAVRGQAGGKLHIIEVGTPPTGNQPFPKKAVDVFFPPEAQNDFPVAMQISEKHDVVFLITKYGYIHLYDLETGTCIYMNRISGETIFVTAPHEATAGIIGVNRKG...
7BN1_1_k12
0
-3.1
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259994
Q9RP48
[C@@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@@H](O)CO
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LKCYQHGKVVTCHRDMKFCYHNAGMPFRNLKLILQGCSSSCSETENNKCCSTDRCNK
5DO6_1_k12
0
-2.3
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
125132
O75643
[CH2][Branch2][Ring1][Ring2][CH2][NH0][Branch1][C][H][C@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H][CH2][NH0][Branch1][C][H][C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCC(CO)(CO)NCCCNC(CO)(CO)CO
SdAqYlVaQwRfGaAwIeIaTeSpDvGgVhTtLqAwEgSwVdKaQdDpDvGnTgYtVdRiNdYgPpHvDfGfMqAvSdHqTqVcGwYdIdSdTpQvYpGhTtAgGhIcEcSpSlMvNvEvTqLrTtRvSvAvLdYpSvMcAnGhIpNpTdTyGhSwSyVfVyLwTpIaNdSrQqMlQqAvVlAfEvAvAlLcQvGpYfSfGwSwIkVwVkMaDfPlSqTfGqAgVtLhAyKtAdSgSpPpSaYdTgHpAvEvLvGvTvSnQnLnVdDrRqTqTfQrAdLwYdSqPqGfSqSqFlKlTlVlTlLlAlAlGcIvDqTvHpKv...
SAYVQRGAIITSDGVTLAESVKQDDGTYVRNYPHDGMASHTVGYISTQYGTAGIESSMNETLTRSALYSMAGINTTGSSVVLTINSQMQAVAEAALQGYSGSIVVMDPSTGAVLAKASSPSYTHAELGTSQLVDRTTQALYSPGSSFKTVTLAAGIDTHKTTLDTTYSAPGTMEIGGGTIHNYANEDMGTIPLREAFARSSNTALAQLGVALGADNLVSYARAFGYGTALGQDFSTTPSLMPNPAEMTTWELAWASCGLPVGEHASPAGPQTTVMQNAVIAAAIANGGVVMNPYIVDRVLSPEGAVVSTTSPKSLGQAVS...
4R0Q_2_k12
0
-3.4
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4LTN_1_k12
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7L21_1_k12
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3776
P42556
[CH3][C@H1][Branch1][C][CH3][OH0][H]
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4LSS_1_k12
0
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s130
C9K1X5
[CH2][Branch1][=N][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][NH0][Branch1][C][H][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1]
OS(O)(O)CCCNC1CCCCC1
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4OMH_1_k12
0
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8134
Q9PPB4
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
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4XUX_2_k12
0
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753
Q6DHI5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5OKU_2_k12
0
-3.2
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124886
P09211
[CH0][=Branch1][C][=OH0][Branch2][Ring1][#Branch2][NH0][Branch1][C][H][C@@H1][Branch1][Ring2][CH2][SH0][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][H]
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
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1KBN_1_k12
2
-6.1
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679
P0AGM7
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GC7_1_k12
0
-1.7
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s510
P03369
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2OSX_2_k12
1
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s527
Q95460
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CCCNc1c(NCCCO)[nH]c(=O)[nH]c1=O
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6PUJ_1_k12
1
-8
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445184
P01857
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][#C]
OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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O00214
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5GZG_1_k12
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