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
s45
Q6F2U9
[NH0][Branch1][C][H][CH1][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(C)NC=C1COP(=O)(O)O
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YSDVPKFIRDVSIKQHEWMRESIKLIASENITSLAVREACATDFMHRYAEGLPGKRLYQGCKYIDEVETLCIELSKELFKAEHANVQPTSGVVANLAVFFAETKPGDKLMALSVPDGGHISHWKVSAAGIRGLKVINHPFDPEEMNIDADAMVKKILEEKPKLILFGGSLFPFPHPVADAYEAAQEVGAKIAYDGAHVLGLIAGKQFQDPLREGAEYLMGSTHKTFFGPQGGVILTTKENADKIDSHVFPGVVSNHHLHHKAGLAIALAEMLEFGEAYAKQVIKNAKALAQALYERGFNVLCEHKDFTESHQVIIDIESS...
4UQV_1_k12
1
-7.3
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259994
P11473
[C@@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@@H](O)CO
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1EX0_1_k12
0
-2.2
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176
P00734
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7WPI_2_k12
0
-2.8
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753
P57765
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DRIEKLIKKVSKPARLSVERCRLYTESMKQTEGEPMIIRQAKALKHVLENIPIQILDSELIVGTMLPNPPGAIIFPEGVGLRIINELDSLPNRETNRLMVDEEDAKVLREEIAPYWQRKTIEAFAFPLMPDIMQILYTGSVFVLTEIAGISHVAVNYPYLLRRGFRWFLEESERRIRALEESGVYEGEKYSFYQAAKIVSEAVINYGLRYSKLAEELAESEDGERREELLKIAEICRKVPAEKPETFWEAVQFVWLVQSALHQENYEQAISMGRIDQYLYPFFKKDIGEGRINRELAFDILANLWIKTNEIVPAFDSLLE...
2F3O_1_k12
0
-4.4
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753
P00698
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6B7V_2_k12
0
-2.9
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,1,0,0,0,0,0]
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174
P00808
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdRfPdEdLqGpDpWdSdSaPpAvErLlAvEvLlQqRqSvQlLvPqRvVlLqAvQlAqLcRlSaPqFlYnAvAvRvYqRpGpThTdPgPqRrThAsDvDsFlAqGvVdEdVaTdAeKqQvDsLqRlDvQcYpPpFrGrMlLfArVdGdRpEvHqLwAdTdYkHaEwSfSpGdTdApGvErPtTgAiSdYtYaTgEpEqDrWlTvDvLlAlEvRlFvAqRpKfWqTvGgIaHaPlSpDaTaFeLeVeRaTePaYpGpLrVfIcTrGqHvLnAsQvAsAnGnRvLvRrGnAhTnVyVdPrGqDhAyRpSdLpAqThPfLlSl...
SRPELGDWSSPAELAELQRSQLPRVLAQALRSPFYAARYRGTTPPRTADDFAGVEVTAKQDLRDQYPFGMLAVGREHLATYHESSGTAGEPTASYYTEEDWTDLAERFARKWTGIHPSDTFLVRTPYGLVITGHLAQAAGRLRGATVVPGDARSLATPLSRMVRVLKTLDVTLTWCNPTEITMLAAAAKAAGLRPDQDFPHLRAMFTAAEPLTEVRRRRLSEIWGGIPVVEEYGSTETGTIAGQCPEGRMHLWADRAIFEVYDPRTGTLSEAGRGQMVVTPLYRDAMPLLRYNLADDVEVSTDPCGCGWLLPTVTVLGRA...
6SIZ_1_k12
0
-2.7
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445184
P29255
[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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8D3Z_3_k12
0
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753
Q07422
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6EHJ_1_k12
0
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s635
Q9NPD8
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Cc1cc2n(c(=O)c1)NC(C(F)(F)F)N2
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8JUC_2_k12
2
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284
P0CL77
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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MRKIGIIGGTFDPPHYGHLLIANEVYHALNLEEVWFLPNQIPPHKQGRNITSVESRLQMLELATEAEEHFSICLEELSRKGPSYTYDTMLQLTKKYPDVQFHFIIGGDMVEYLPKWYNIEALLDLVTFVGVARPGYKLRTPYPITTVEIPEFAVSSSLLRERYKEKKTCKYLLPEKVQVYIERNGLYEMRKIGIIGGTFDPPHYGHLLIANEVYHALNLEEVWFLPNQIPPNITSVESRLQMLELATEAEEHFSICLEELSRKGPSYTYDTMLQLTKKYPDVQFHFIIGGDMVEYLPKWYNIEALLDLVTFVGVARPGYK...
3MLA_2_k12
0
-2.9
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753
P25321
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3IUL_1_k12
0
-3.2
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176
Q5RD88
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7SZP_3_k12
0
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7808
A6UPQ3
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH0][Branch1][C][BrH0][CH1][=CH1][Ring1][=Branch2]
Oc1ccc(Br)cc1
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6VD3_2_k12
2
-5.2
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s732
P40149
[C@@H1][Branch2][Ring2][Ring1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][PH0][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][CH2][PH0][Ring1][#Branch1][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0]...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)OP4(O)(O)CP4(O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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QNAGSLVVLGSINADHILNLQSFPTPGETVTGNHYQVAFGGKGANQAVAAGRSGANIAFIACTGDDSIGESVRQQLATDNIDITPVSVIKGESTGVALIFVNGEGENVIGIHAGANAALSPALVEAQRERIANASALLMQLESPLESVMAAAKIAHQNKTIVALNPAPARELPDELLALVDIITPNETEAEKLTGIRVENDEDAAKAAQVLHEKGIRTVLITLGSRGVWASVNGEGQRVPGFRVQAVDTIAAGDTFNGALITALLEEKPLPEAIRFAHAAAAIAVTRKGAQPSVPWREEIDAFLDRQ
1GQT_1_k12
1
-8.7
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s675
P55931
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CKVPRITTHYTIYPRDQDKRWEGVNMERFAEEADVVIVGAGPAGLSAATRLKQLAAQHEKDLRVCLVEKAAHIGAHTLSGACLDPRAFEELFPDWKEKGAPLNTPVTEDRFGILTEKYRIPVPILPGLPMNNHGNYVVRLGHLVSWMGEQAEALGVEVYPGYAAAEILFHEDGSVKGIATNDVGIQKDGAPKTTFERGLELHAKVTIFAEGCHGHLAKQLYKKFDLRANCEPQTYGIGLKELWVIDEKKWKPGRVDHTVGWPLDRHTYGGSFLYHLNEGEPLLALGFVVGLDYQNPYLSPFREFQRWKHHPSIKPTLEGG...
2GMH_1_k12
1
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90655273
P30656
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OS(O)(O)CCN1CCOCC1
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4Y84_1_k12
0
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64960
A0A0S2GKZ1
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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5ACJ_1_k12
0
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s17
P35968
[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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5B2L_1_k12
0
-4.5
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s633
P11838
[NH0][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][=CH0][Branch2][Ring1][#C][CH0][Branch1][S][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][=Branch2][=CH0][Ring2][Ring1][Ring2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH0][Branch1][=Branch1][C@H1][CH...
COC1=C(c2c(-c3ccccc3)n(CCC(=O)O)c3ccc(C4CC4)cc23)C=CNC1
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5D47_1_k12
1
-9.8
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s85
Q8CPT6
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][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][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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3ICS_2_k12
1
-12.4
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225936
Q5S3I2
[CH3][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][C][CH3][OH0][H]
C[C@@H](O)[C@@H](C)O
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6TUK_1_k12
0
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647
P29274
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CC(C)=CCO[P@@](=O)(O)OP(=O)(O)O
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3KRO_2_k12
2
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753
P0DOX7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DIVMTQSPLSLPVTPGEPASISCRSSQSLLYSIGYNYLDWYLQKSGQSPQLLIYLGSNRASGVPDRFSGSGSGTDFTLKISRVEAEDVGFYYCMQALQTPYTFGQGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTQGTTSVTKSFNRGE
6WG8_1_k12
0
-2.9
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753
P39688
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TERLAGKTALVTGAAQGIGKAIAARLAADGATVIVSDINAEGAKAAAASIGKKARAIAADISDPGSVKALFAEIQALTGGIDILVNNASIVPFVAWDDVDLDHWRKIIDVNLTGTFIVTRAGTDQMRAAGKAGRVISIASNTFFAGTPNMAAYVAAKGGVIGFTRALATELGKYNITANAVTPGLIESDGVKASPHNEAFGFVEMLQAMKGKGQPEHIADVVSFLASDDARWITGQTLNVDAGMVRHTERLAGKTALVTGAAQGIGKAIAARLAADGATVIVSDINAEGAKAAAASIGKKARAIAADISDPGSVKALFAE...
3RWB_1_k12
0
-3.9
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s455
P04058
[CH2][Branch2][Ring1][#Branch2][CH2][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][CH2][CH0][=CH1][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][OH0][Ring1][=Branch2][CH2][NH0][Branch1][C][H][CH0][=CH0][CH1][Branch1][#C][NH0][Branch1][C][H][CH0][=CH0][Ring1][#Branch1][CH2][CH2][CH2][CH2][Ring1][=Branch...
C1=CC2=C(NCCCCCCCNCc3cc4ccccc4o3)C3=C(CCCC3)NC2C=C1
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DHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILL...
4W63_2_k12
1
-12.3
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s176
P16009
[C@H1][Branch2][Ring2][Ring2][CH2][CH0][=CH1][CH0][Branch2][Ring1][Branch2][CH0][NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][Ring1][=Branch1][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][OH0][Ring1][O][=CH1][CH1][=CH1][Ring1][P][Branch2][Ring1][P][NH0][Branch2][Ring1][N][CH0][=Branch1][C][=OH0][CH1][NH0][Branch1][C]...
CN1NC(C(C)(C)C)=CC1C(=O)N[C@H](Cc1cccc(C23NNC2(CN)O3)c1)C(=O)NCCN
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APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDAGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFENKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV
3HWN_1_k12
1
-7.9
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447053
Q5R885
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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DFTFDLYRALASAAPSQNIFFSPVSISMSLAMLSLGAGSSTKMQILEGLGLSSEKELHRGFQQLLQELNQPRDGFQLSLGNALFTDLVVDLQDTFVSAMKTLYLADTFPTNFRDSAGAMKQINDYVAKQTKGKIVDLLKNLDSNAVVIMVNYIFFKAKWETSFNHKGTQEQDFYVTSETVVRVPMMSREDQYHYLLDRNLSCRVVGVPYQGNATALFILPSEGKMQQVENGLSEKTLRKWLKMFKKRQLELYLPKFSIEGSYQLEKVLPSLGISNVFTSHADLSGISNHSNIQVSEMVHKAVVEVDESGTRAAAATGTIF...
3B9F_4_k12
0
-2.7
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767
P80457
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
O=C(O)O
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ADELVFFVNGKKVVEKNADPETTLLAYLRRKLGLRGTKLGCGEGGCGACTVMLSKYDRLQDKIIHFSANACLAPICTLHHVAVTTVEGIGSTKTRLHPVQERIAKSHGSQCGFCTPGIVMSMYTLLRNQPEPTVEEIEDAFQGNLCRCTGYRPILQGFRTFAKSPSLFNPEEFMPLDPTQEPIFPPELLRLKDVPPKQLRFEGERVTWIQASTLKELLDLKAQHPEAKLVVGNTEIGIEMKFKNQLFPMIICPAWIPELNAVEHGPEGISFGAACALSSVEKTLLEAVAKLPTQKTEVFRGVLEQLRWFAGKQVKSVASL...
3AMZ_3_k12
0
-4.5
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8117
P07395
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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P02699
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5C8Z_3_k12
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17472
P0C0Y9
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OCCOCCOCCOCCOCCOCCO
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QKIKLAIKNSVPIKDVDSDKYSIFPTLRGYHWRGRDCNDSDKTVYPGRRPDNWDAHRDSNCNGIWGVDPKDGIPYEKKFCEGSQPRGIILLGDAAGAHFHIPPEWLTVSQMSVNSFLNLPTAVTNELDWPQLSGTTGFLDSASKIKENSIYLRLRKRNRCNHRDYQNISKNGASSRNVKSLIESLSRNQLLDHPAIVIYAMIGNDVCNGRKTDPVSAMTTPEQLYANVLKMLEALNSHLPTGSHVILYGLAHGAFLWDTLHSRYHPLGQLNKDVTYTQLYSFLGCLQVSPCPGWMSANETLRALTSERAQQLSETLRKIA...
5W7A_3_k12
0
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174
Q8G9F9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3NOQ_2_k12
0
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155570081
Q8WWQ0
[NH0][Branch2][Ring1][=C][CH0][Branch2][Ring1][=Branch2][NH0][CH2][CH2][NH0][Branch1][#C][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][OH0][Ring1][=Branch1][CH2][CH2][Ring1][=C][=OH0][Branch1][C][H][CH2][CH2][OH0][CH3]
COCCNC(=O)N1CCN(C(=O)c2ccc(Cl)o2)CC1
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YDIQAWKKQCEELLNLIFQCEDSEPFRQPVDLLEYPDYRDIIDTPMDFATVRETLEAGNYESPMELCKDVRLIFSNSKAYTPSKRSRIYSMSLRLSAFFEEHISSVLSDYKSALRFHKR
5S93_1_k12
1
-7.2
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90655273
P03372
[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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MKRKGIILAGGSGTRLHPATISKQLLPVYDKPMIYYPLSTLMLAGIREILIISTPQDTPRFQQLLGDGSNWGLDLQYAVQPSPDGLAQAFLIGESFIGNDLSALVLGDNLYYGHDFHELLGSASQRQTGASVFAYHVLDPERYGVVEFDQGGKAISLEEKPLEPKSNYAVTGLYFYDQQVVDIARDLKPSPRGELEITDVNRAYLERGQLSVEIMGRGYAWLDTGTHDSLLEAGQFIATLENRQGLKVACPEEIAYRQKWIDAAQLEKLAAPLAGYGQYLKRLLTETVYKRKGIILAGSKQLLPVYDKPMIYYPLSTLML...
6T38_2_k12
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3SE9_3_k12
2
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753
Q28570
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7ONK_2_k12
0
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90655273
P32882
[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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6NNG_3_k12
2
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s608
P02699
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7B3I_3_k12
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s764
P52895
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5SD5_2_k12
1
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28557
Q9Y271
[CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][Ring2][Ring1][C]
C1COCCOCCOCCOCCOCCO1
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5HXT_1_k12
0
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s659
Q01063
[NH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][Branch1][C][CH3][CH0][Branch1][Branch2][CH0][=Branch1][C][=OH0][OH0][CH2][CH3][=CH0][Branch1][C][CH3][NH0][Ring2][Ring1][C][H]
CCOC(=O)C1=C(C)NN(c2ccccc2)C1C
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1Y2C_2_k12
1
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s593
P16099
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][R...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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6DE6_2_k12
1
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8200
O58316
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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2BJ9_1_k12
0
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s494
P0ABQ6
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1RX4_2_k12
1
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178
P00720
[NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][Branch1][C][H][H]
CC(N)=O
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2BEO_2_k12
0
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164946639
O08342
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7MDF_6_k12
1
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174
P02699
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5V37_1_k12
0
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259994
P00749
[C@@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@@H](O)CO
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6AEA_2_k12
0
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444205
Q4D3W2
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3LB6_1_k12
0
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753
P54132
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7AUC_4_k12
0
-3.7
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s145
P07805
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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1F3T_2_k12
2
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174
O28488
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4UU7_1_k12
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6552009
P00183
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CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)C2
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3FWI_1_k12
2
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9902908
P9WNY5
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CN(C)CCOc1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)cc1
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2YDI_1_k12
1
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174
P25321
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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NHVIFKKISRDKSVTIYLGKRDYIDHVERVEPVDGVVLVDPELVKGKRVYVSLTCAFRYGQEDIDVMGLSFRRDLYFSQVQVFPPVGASGATTRLQESLIKKLGANTYPFLLTFPDYLPCSVMLQPAPQDVGKSCGVDFEIKAFATHSTDVEEDKIPKKSSVRLLIRKVQHAPRDMGPQPRAEASWQFFMSDKPLRLAVSLSKEIYYHGEPIPVTVAVTNSTEKTVKKIKVLVEQVTNVVLYSSDYYIKTVAAEEAQEKVPPNSSLTKTLTLVPLLANNRERRGIALDGKIKHEDTNLASSTIIKEGIDKTVMGILVSYQ...
3UGX_2_k12
0
-2.8
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753
Q0CCA0
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MLIKPKRLQAGDIVATVSPSWGGAGDSEIRWRYEQGVKRLEEVFGLTVVPMPNSLKGSEFIYNNPQARAEDLMTAFQDTRVKAIIANIGGQDSIRLLPYIDFNAIRENPKIFMGYADVTISHLFCHKAGLSSFYGPAILTDFAENVEMDPYTVEMVNRTLFSNEMIGEIQPAPEWTSERLEWIEINKDTRRTMQQNNGYELLQGSTTVQGRLIGGCIEVLEFAKGTELWPEKKHWEDSILFFETSEDHPEPSYIKYWLRNYAAQGILQKAKGIIFGKPKDEMYYEEYKHEILQVMKEHNLEDLPILYNLNFGHTEPKFIL...
5F1Y_1_k12
0
-3.9
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753
P05024
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdKeIeLeLeLeNeGePaNpLlNqMcLqGlKpApEpPcDvIfYqGnHrDdThLpEvDvVlVqAvLlAlTqAvElAlAvKvHlGpLyEgVyEdAyLdQySdNpHdElGvEvLlIlDvAvLlHlNvAcRaGpTpHhIlGaCyVeIyNaPrGpGpLcTqHlTpSdVpAsLsLlDvAsVnKvAnSsEpLhPaTyVeEyVeHeIsSgNaPqHvAvRdEdEpFsRsHpHhSgYsInSvLvApAhVpSyVyIyAhGnApGrIsQcGrYsRsFvArVsDvIvLsAsNvLvKsKdGdKeIeLeLeLeNeGePaNpLlNqMcLqGlKpAp...
GKILLLNGPNLNMLGKAEPDIYGHDTLEDVVALATAEAAKHGLEVEALQSNHEGELIDALHNARGTHIGCVINPGGLTHTSVALLDAVKASELPTVEVHISNPHAREEFRHHSYISLAAVSVIAGAGIQGYRFAVDILANLKKGKILLLNGPNLNMLGKAEPDIYGHDTLEDVVALATAEAAKHGLEVEALQSNHEGELIDALHNARGTHIGCVINPGGLTHTSVALLDAVKASELPTVEVHISNPHAREEFRHHSYISLAAVSVIAGAGIQGYRFAVDILANL
8IDU_1_k12
0
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s765
P11309
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CN1CCN(c2ccc(-c3cc4c(n3C)NC(C(N)=O)C=C4Cl)cc2)CC1
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5KCX_1_k12
1
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880
Q5SKN7
[CH0][Branch1][C][CH3][=Branch1][C][=OH0][CH1][=OH0]
CC(=O)C=O
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2EEO_1_k12
0
-3
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978238
Q13526
[NH0][Branch1][S][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][#Branch1][Branch1][C][H][C@@][Branch1][C][CH3][Branch1][C][CH3][CH2][OH0][H]
CC(C)(CO)NC(=O)c1cccc(Cl)c1
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7H1J_2_k12
2
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Q7WGU8
[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][P][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][Ring2][Ring1][Branch2]
O=P(O)(O)OC[C@@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
VdVdPdVdPpRlEvQlLlAaRqSaReVeLeVeVfGeDaVkMeLkDeRkYeWfFeGfNaVwDdRdIaSdPpEvAdPrVhPtVdVgHdVtQdRdQmEdEiRdLiGaGfAsAlNlVlAqRlNqAsVvTqLqGnGhQaAyGeLyLqCwVeVaGeCpDdEdPsGsEvRvIsVvEvLvLcGvSvSsGrVyThPyHdLyEqRyDdPpApLwPhTrTwIyKwLyRfVyLdAyRpQpQdQtLpLdRiVdDtFgEaAaMaPdTdHpEvVrLlLvAvGsLvAvRvFlDlVvLcLlPvQvHhDqVaVyLeMySgDyYpApKrGhGrLcTpHv...
VVPVPREQLARSRVLVVGDVMLDRYWFGNVDRISPEAPVPVVHVQRQEERLGGAANVARNAVTLGGQAGLLCVVGCDEPGERIVELLGSSGVTPHLERDPALPTTIKLRVLARQQQLLRVDFEAMPTHEVLLAGLARFDVLLPQHDVVLMSDYAKGGLTHVTTMIEKARAAGKAVLVDPKGDDWARYRGASLITPNRAELREVVGQWKSEDDLRARVANLRAELDIDALLLTRSEEGMTLFSAGGELHAPALAREVFDVSGAGDTVIATVATMLGAGVPLVDAVVLANRAAGIVVGKLGTATVDYDEL
4E8Y_1_k12
2
-6.9
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79015
P15090
[CH2][Branch1][C][OH1][OH0][H]
OCO
GdSdHdMlCcDvAvFvVaGaTkWkKkLwVdSdSkEdNcFpDlDvYlMcKvElVvGpVqGdFdAvTvRsKvVvAvGvMpAwKtPwNiMwIhIwSdVdNdGpDqVkIiTkIiKwSiEdStTpFqKdNtTaEmIdSiFdIgLaGpQdEwFdDwEdVqTdAsDsDgRdKtVwKiSwThIwThLdDdGpGqVkLiVwHiVwQtKdWdDpGnKfSiTkTiIwKiRwKhRdEdDpDqKwLiVwViEwCiVdMgKpGpVdTiSmTiRiViYiEgRhAd
GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
7FZ1_2_k12
0
-2.3
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679
P07062
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
NdLcDvIfIcGvKqRqIvEvKvIvKcQvEvHqEvTvSaWwHdYdDdQpDpHdPpYaKdTqWwAaYfHdGtSwYhEdTdKdQdTdAwSaSwMdVfNlGpVlVlRcLlLlTvKvPlWcDvIpIpPcMlVqTvQvMlArMdTgFpKpEvKlVlDrTdRdTaQdEaPfKaEpGlTlKlKlLlMlKlIlTlAlEvWlLqWlKvElLlGpKvKpKdTaPfRaMfCdTdRlEvEnFlTlRvKpVvRvSvNfAaApLlGqAaIdFqNpKpWhKgSdApRnEvAlVsEvDdSvGvFnWvEvLvVlDvKvEqRlNvLcHlLlEvGvKhCg...
NLDIIGKRIEKIKQEHETSWHYDQDHPYKTWAYHGSYETKQTASSMVNGVVRLLTKPWDIIPMVTQMAMTFKEKVDTRTQEPKEGTKKLMKITAEWLWKELGKKKTPRMCTREEFTRKVRSNAALGAIFNKWKSAREAVEDSGFWELVDKERNLHLEGKCETCVYNMMSRAIWYMWLGARFLEFEALGFLNEDHWFSRENSLSGVEGEGLHKLGYILRDVSKKEGGAMYADDTAGWDTRITLEDLKNEEMVTNHMEGEHKKLAEAIFKLTYQNKVVRVQRPTTVMDIISRRDQRGSGQVVTYGLNTFTNMEAQLIRQMEG...
7HL9_1_k12
0
-2.5
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753
P02699
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ELSSLEELFRHYGVRYMTLTKMVEMGFTVNTLVNMTEQELDDVIRTLVDIYRVDLLVGEKYGIKSAVRAEKRRLDELE
4UDE_1_k12
0
-2.9
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15600
P97438
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC
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KWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRTTIVIQREKFLRAHPCVSDQELDELIQQIVAAINAGSHWDLGSSFFFAGTVITTIGFGNISPRTEGGKIFCIIYALLGIPLFGFLLAGVGDQLGTIFGKGIAKVEDTFIKWNTKIRIISTIIFILFGCVLFVALPAVIFKHIEGWSALDAIYFVVITLTTIGFGDYVAGGSDDFYKPVVWFWILVGLAYFAAVLSMIGDWLRVIAKKTKEAVGEFRAHAAEWTANVTSDSAINVMKWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRTTIVIQREKFLRAHP...
6W82_4_k12
0
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s691
Q6J8F6
[CH1][=Branch1][#C][=CH1][CH0][=Branch1][#Branch2][=CH1][CH1][=CH1][C@@H1][Branch1][Ring1][CH2][CH3][CH3][CH3][C@H1][C@][Branch1][C][CH3][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Ring1][Branch2][CH3]
CC[C@@H](C)C=CC=C(C)C=C[C@@H]1[C@@H](C)CCCC1(C)C
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2NTW_1_k12
1
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s700
Q5R885
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O=C1NCNc2scc(-c3ccccc3)c21
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4MCD_1_k12
1
-8
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s74
H0VCJ6
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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MKTQVAIIGAGPSGLLLGQLLHKAGIDNVILERQTPDYVLGRIRAGVLEQGMVDLLREAGVDRRMARDGLVHEGVEIAFAGQRRRIDLKRLSGGKTVTVYGQTEVTRDLMEAREACGATTVYQAAEVRLHDLQGERPYVTFERDGERLRLDCDYIAGCDGFHGISRQSIPAERLKVFERVYPFGWLGLLADTPPVSHELIYANHPRGFALCSQRSATRSQYYVQVPLSEKVEDWSDERFWTELKARLPSEVAEKLVTGPSLEKSIAPLRSFVVEPMQHGRLFLAGDAAHIVPPTGAKGLNLAASDVSTLYRLLLKAYREG...
1K0I_2_k12
1
-10.7
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8172
P15214
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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DAKNIKKGPAPFYPLEDGTAGEQLHKAMKRYALVPGTIAFTDAHIEVNITYAEYFEMSVRLAEAMKRYGLNTNHRIVVCSENSLQFFMPVLGALFIGVAVAPANDIYNERELLNSMNISQPTVVFVSKKGLQKILNVQKKLPIIQKIIIMDSKTDYQGFQSMYTFVTSHLPPGFNEYDFVPESFDRDKTIALIMNSLPKGVALPHRTACVRFSHARDPIFGNQIIPDTAILSVVPFHHGFGMFTTLGYLICGFRVVLMYRFEEELFLRSLQDYKIQSALLVPTLFSFFAKSTLIDKYDLSNLHEIASGGPLSKEVGEAVA...
3IER_1_k12
0
-4.7
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155556054
P23677
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GSHMGSFKAAGTSGLILKRCSEPERYCLARLMADALRGCVPAFHGVVERDGESYLQLQDLLDGFDGPCVLDCKMGVRTYLEEELTKARERPKLRKDMYKKMLAVDPEAPTEEEHAQRAVTKPRYMQWREGISSSTTLGFRIEGIKKADGSCSTDFKTTRSREQVLRVFEEFVQGDEEVLRRYLNRLQQIRDTLEVSEFFRRHEVIGSSLLFVHDHCHRAGVWLIDFGKTTPLPDGQILDHRRPWEEGNREDGYLLGLDNLIGILASLAER
8PPF_1_k12
2
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5327011
P04191
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CC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC(C)=O
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3W5C_1_k12
0
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445184
Q5AWB7
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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6HPF_2_k12
0
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s375
P0DTC1
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COC1=CC=CC(Oc2cc(Cl)cc(NC(=O)CC3=c4ccccc4=CNC3)c2)N1
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7GFE_2_k12
1
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s40
P49105
[CH2][Branch2][Ring2][=N][CH0][=CH0][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][C][CH3][=CH0][Branch2][Ring1][Ring2][CH1][=CH0][CH0][=Branch1][Ring1][=CH1][CH3][C@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][NH0][Ring1][=Branch2][H][NH0][Ring2][Ring1][#Branch1][H][CH0][=CH0][Branch1][=Br...
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2O9C_1_k12
1
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177
Q92876
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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1QHD_1_k12
0
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176
P0A6I8
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4TMX_2_k12
0
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s244
Q9L2J6
[NH0][Branch1][C][H][CH1][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][#Branch1][SH0][CH0][Branch1][N][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][OH0][Ring1][=Branch1][=CH0][Ring2][Ring1][=Branch2][OH0][H]
Cc1ccc(S(=O)(=O)NC2NC(O)=C(Cc3ccc(C)o3)S2)cc1
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HHSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICE...
2HWH_1_k12
1
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445318
Q9JJX7
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6RF1_3_k12
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445184
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Q5L9Q6
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2P5U_1_k12
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440177
Q5FAC0
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O=C(O)[C@H](O)Cc1ccc(O)cc1
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SEAQARRAVADIFNSTLASSAIGAAWELGALDELRENGKLDVSDFAVRHDLHEPAVVGMFTALASVGIVRREGATVVVGPYFDEANHHRSLFHWLNQGSGELFRRMPQVLPNENRTGKFYQRDAGAISYACREISERYFDPAFWAAVDGLGYTPTTVADLGSGSGERLIQIARRFPGVRGLGVDIADGAIAMAEKEVAAKGFGDQISFVRGDARTIDQVSARGEFAEVDLLTCFMMGHDFWPRENCVQTLRKLRAAFPNVRRFLLGDATRTVGIPDRELPVFTLGFEFGHDMMGVYLPTLDEWDGVFEEGGWRCVKKHAI...
4KIG_1_k12
0
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174
O83080
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3LWZ_3_k12
0
-2.6
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6503
Q91WR5
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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HCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY
2IPF_3_k12
0
-3.8
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166001318
Q6P988
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8BSR_4_k12
1
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s769
P15145
[CH2][Branch1][=Branch2][CH1][=CH1][CH2][CH2][CH1][=CH1][CH2][CH3][CH1][=CH1][CH2][CH2][CH1][=CH1][CH2][CH2][CH3]
CCC=CCCC=CCC=CCCC=CCCC
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4I7Z_7_k12
2
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379
P02829
[CH2][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH3]
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6KSI_6_k12
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P0AEU0
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4KPT_3_k12
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B8H1Z0
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7WWX_2_k12
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174
P43379
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6G0O_1_k12
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s715
P23724
[CH2][C@H1][Branch1][S][NH0][Branch1][C][H][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][C@@H1][Branch1][N][OH0][S@@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][=N][CH2][OH0][S@@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][OH0][Ring2][Ring1][S]
O[C@H]1[C@H](OS(O)(O)O)[C@@H](NS(O)(O)O)CO[C@@H]1COS(O)(O)O
FdRlMlGlSvIlSqAlAlNlAqEqFlCvFlDlVlFvNvEvLvKcVvQpHvTpNlEaNkIdLkYfSfPsLlSqIvIlVlAlLvAvMlVlYlMlGlAfRdGdNvTlEvYvQlMnEcKvAlLsHvFvDvSvIrQvKaPdKlCsGgKpScVvNvIvHlLqLsFsKqEvLvLvSvDqIqTcApSdKdAvNqYwShLkRfIkAdNkRaLkYeAfEaKqSvRfPdIwLdPpIsYsLvKvCvVcKcKvLrYvRnApGrLyEyTyVdNhFlKqTpApSvDvQvAvRqQqLvIvNqSvWvVqEcKvQrTqEvGnQdIrKgDcLlLpVpSp...
FRMGSISAANAEFCFDVFNELKVQHTNENILYSPLSIIVALAMVYMGARGNTEYQMEKALHFDSIQKPKCGKSVNIHLLFKELLSDITASKANYSLRIANRLYAEKSRPILPIYLKCVKKLYRAGLETVNFKTASDQARQLINSWVEKQTEGQIKDLLVSSSTDLDTTLVLVNAIYFKGMWKTAFNAEDTREMPFHVTKEESKPVQMMCMNNSFNVATLPAEKMKILELPFASGDLSMLVLLPDEVSGLERIEKTINFEKLTEWTNPNTMEKRRVKVYLPQMKIEEKYNLTSVLMALGMTDLFIPSANLTGISSAESLKI...
7QRN_4_k12
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