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
s100
913111
[CH2][Branch1][#Branch1][OH0][CH2][CH2][OH0][CH2][CH3][CH2][OH0][CH1][=CH1][OH0][CH2][CH3]
CCOC=COCCOCCOCC
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SIEWKLTANLRNGPTFFQPLADSIEPLQFKLIGSDTVATAFPVFDTKYIPDSLINYLFKLFNLEIESGKTYPQLHSLTKQGFLNYWFHSFAVVVLQTDEKFIQDNQDWNSVLLGTFYIKPNYAPRCSHNCNAGFLVNGAHRGQKVGYRLAQVYLNWAPLLGYKYSIFNLVFVTNQASWKIWDKLNFQRIGLVPHAGILNGFSEPVDAIIYGKDLTKIEPEFLSM
3W6X_1_k12
0
-3.9
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174
O60885
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PM1_1_k12
0
-3.4
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s624
Q02058
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NC1NC=CC(C2=C(c3ccc(F)cc3)NCN2C2CCCCC2)N1
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3UYT_1_k12
1
-9.6
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P11838
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P03369
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1K6P_1_k12
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18609349
P0DOX5
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7VAZ_1_k12
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6503
Q08432
[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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8SU6_1_k12
0
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753
Q3Z0S6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6KII_1_k12
0
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4369116
P0AEQ3
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C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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4UPO_3_k12
1
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753
P00811
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5YL2_4_k12
0
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13422336
A5A6P1
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1EM6_3_k12
1
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s933
B6YST1
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CCCC=CCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC
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EKTPIQVWGWDYLMRQRALKRPIAPHLTIYKPQMTWMVSGLHRVTGCAMAGTLLIGGVGFSVLPLDFTTFVEFIRGLGIPWVILDTFKFIIAFPIAFHTLNGIRFIGFDMAKGTDIPSIYRGAYLVLGLAALISLAVVVYPRWERHKKATLPTTSAAVTGAAPPQFDPIAAEKGFKPLHSHGTLFKIERYFAAAMVPLIPAAYFIHGREMDLCLALALTLHVHWGVWGVVNDYGRPFVLGDTLAAAVRVGAYIFTACLLAGLLYFNEHDVGLTRAFEMVWEL
3VRA_2_k12
1
-7.4
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753
P43490
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5UOD_3_k12
0
-3.7
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8172
Q9Y5Y4
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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ATLKPLCPILEQMSRLQSHSATSIRYIDHAAVLLHGLASLLGLVENGVILFVVGCRMRQTVVTTWVLHLALSDLLASASLPFFTYFLAVGHSWELGTTFCKLHSSIFFLNMFASGFLLSAISLDRCLQVVRPVWAQNHRTVAAAHKVCLVLWALAVLNTVPYFVFRDTISRLDGRIMCYYNVLLLNPGPDRDATCNSRQAALAVSKFLLAFLVPLAIIASSHAAVSLRLQHRADLGLQHRNIFEMLRIDEGGGSGGDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQK...
6D26_5_k12
0
-3.4
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s495
Q1IAK8
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O=C(O)C1=C2CNN(CC3=CCNC=C3)C2NC(c2ccc(C(=O)c3ccccc3)cc2)=C1
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KQLIEFVRWSPERAQHYRNKGYWIDQPLTRILTVGVQSHPHSLAIICGERQLSYIELDRLSTNLATRLAEKGLGKGDTALVQLPNVAEFYIVFFALLKAGVVVLNALYSHRQYELNAFIKQIQPKLLIGSRQHEVFSNNQFIDSLHDVNLSPEIILMLNHQATDFGLLDWIETPAETFVDFSSTPADEVAFFQLSGTGTPKLIPRTHNDYDYSVRASAEICGLNSNTRLLCALPAPHNFMLSSPGALGVLHAGGCVVMAPNPEPLNCFSIIQRHQVNMASLVPSAVIMWLEKAAQYKDQIQSLKLLQVGGASFPESLARQ...
3U17_1_k12
1
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439353
G0L322
[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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1URX_2_k12
2
-5.5
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753
P29274
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MRDLKGIFSALLVSFNEDGTINEKGLRQIIRHNIDKMKVDGLYVGGSTGENFMLSTEEKKEIFRIAKDEAKDQIALIAQVGSVNLKEAVELGKYATELGYDCLSAVTPFYYKFSFPEIKHYYDTIIAETGSNMIVYSIPFLTGVNMGIEQFGELYKNPKVLGVKFTAGDFYLLERLKKAYPNHLIWAGFDEMMLPAASLGVDGAIGSTFNVNGVRARQIFELTKAGKLKEALEIQHVTNDLIEGILANGLYLTIKELLKLEGVDAGYCREPMTSKATAEQVAKAKDLKAKFLS
1F74_1_k12
0
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131955130
P26664
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N[C@H](CO)CCCCNC(=O)CCC(=O)O
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5WYI_1_k12
2
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s48
Q9BPX1
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5O6Z_3_k12
1
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174
Q4L3L8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6ZC6_1_k12
0
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64960
P02185
[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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VLSEGEWQLVLHVWAKVEADVAGHGQDIWIRLFKSHPETLEKFDRFKHLKTEAEMKASEDLKKHGVTVLTALGAILKKKGHHEAELKPLAQSHATKHKIPIKYLEFISEAIIHVLHSRHPGNFGADAQGAMNKALELFRKDIAAKYKELGYQG
1DO7_1_k12
0
-3.9
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65082
P07700
[CH3][C@][CH2][CH2][C@H1][Branch1][=C][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][Ring1][#C][=CH1][CH2][C@@H1][C@@H1][Ring2][Ring1][Ring1][CH2][CH2][C@][Branch1][C][CH3][C@@H1][Branch1][=N][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH3][CH2][CH2][C@@H1][Ring2][Ri...
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
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AELLSQQWEAGMSLLMALVVLLIVAGNVLVIAAIGSTQRLQTLTNLFITSLACADLVVGLLVVPFGATLVVRGTWLWGSFLCELWTSLDVLCVTASIETLCVIAIDRYLAITSPFRYQSLMTRARAKVIICTVWAISALVSFLPIMMHWWRDEDPQALKCYQDPGCCDFVTNRAYAIASSIISFYIPLLIMIFVALRVYREAKEQSRVMLMREHKALKTLGIIMGVFTLCWLPFFLVNIVNVFNRDLVPDWLFVAFNWLGYANSAMNPIIYCRSPDFRKAFKRLLA
2Y01_2_k12
1
-7.2
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8172
Q96PH1
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5RD6_4_k12
0
-4
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967
Q63707
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O=C(O)c1cc(=O)[nH]c(=O)[nH]1
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4ORI_2_k12
1
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54091937
Q01781
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Fc1ccc(CN2CNc3ccccc32)cc1
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5R5C_2_k12
1
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445184
P24397
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5UPH_5_k12
0
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s97
Q9JRN5
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C[C@H]1NNC2=c3ccccc3=C(c3ccc(N4CCOCC4)c(NS(=O)(=O)c4ccccc4Cl)c3)NN21
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ESTPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMKDKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMMSKERLLALKRSM
4NQN_1_k12
1
-11.1
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s171
P26140
[C@@H1][Branch2][Ring1][Ring1][CH2][SH0][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=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][Ring1][#C][C@H...
NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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NHQWYVCNREKLCESLQAVFVQSYLDQGTQIFLNNSIEKSGWAAIQAYHSAVSSAFSLAMSRTSINGLLGRGSMFVFSPDQFQRLLKINPDWKTHRLLDLGAGDGEVTKIMSPHFEEIYATELSETMIWQLQKKKYRVLGINEWQNTGFQYDVISCLNLLDRCDQPLTLLKDIRSVLEPTRGRVILALVLPFHPYVENVGGKWEKPSEILEIKGQNWEEQVNSLPEVFRKAGFVIEAFTRLPYLCEGDMYNDYYVLDDAVFVLKPVGHGHSHG
7YF3_1_k12
1
-8.7
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s428
Q328F6
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3EEJ_2_k12
1
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679
P0DTC1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
6ZRU_1_k12
0
-2
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5288845
Q8ZL08
[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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2F7O_1_k12
0
-4.1
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444205
P17643
[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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5M8N_2_k12
2
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s647
Q7MM78
[NH0][Branch2][Ring1][=Branch1][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Ring1][#Branch2][=SH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@][Branch1][C][CH3][Branch1][C][CH3][CH3]
CC(C)(C)COC(=O)CNC1NNC(=O)NC1=S
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5EP3_1_k12
2
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311
P22862
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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MKVQYCDSLVIGGGLAGLRAAVATQQKGLSTIVLSLIPVKRSHSAAAQGGMQASLGNSKMSDGDNEDLHFMDTVKGSDWGCDQKVARMFVNTAPKAIRELAAWGVPWTRIHKGDRMAIINAQKTTITEEDFRHGLIHSRDFGGTKKWRTCYTADATGHTMLFAVANECLKLGVSIQDRKEAIALIHQDGKCYGAVVRDLVTGDIIAYVAKGTLIATGGYGRIYKNTTNAVVCEGTGTAIALETGIAQLGNMEAVQFHPTPLFPSGILLTEGCRGDGGILRDVDGHRFMPDYEPEKKELASRDVVSRRMIEHIRKGKGVQS...
2BS4_4_k12
2
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174
O32108
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
PdLvEvEpApFdDdWcDvEvYdPdVdQdRdVaTdAeTdGeYdTeAwGdGvKdNdPpGvDdPpLcYtGqLaTaYpSqGgVdKgVaKdRqDdLqYeSgTeVkAaAaDdPcSvVvFpPnIqGqTdIwLdFqIdPpNlYrGhLiGyVgVdArDhTyGdSpApIhKdGdNrRyLmDyLgYyFdEhTdVpKvDvVvYcNvEsWpGnKdKdTdLdDdVdYdVdIdKdKdGdTpGpKdIdTdEpDvErLvEvKcLvNlEvTpKpSvLcQpVvFvRnNvQvYpKd
PLEEAFDWDEYPVQRVTATGYTAGGKNPGDPLYGLTYSGVKVKRDLYSTVAADPSVFPIGTILFIPNYGLGVVADTGSAIKGNRLDLYFETVKDVYNEWGKKTLDVYVIKKGTGKITEDELEKLNETKSLQVFRNQYK
4WLI_1_k12
0
-2.6
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s775
P48736
[CH0][Branch1][C][CH3][=CH0][Branch1][Ring1][OH0][H][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH1][Branch1][#Branch2][C@H1][Branch1][C][CH3][NH0][Branch1][C][H][H][NH0][Ring1][P][H]
CC1=C(O)N(CCO)C([C@H](C)N)N1
SdHlVvKvDvIlLvGvLlIlNvAlFlNvEpVaKqKeIaTeVqDaGlTpTdPfIdTaVlAsHnVlAvAsLlAlRfRpHlDsVyKaVyAdLdEdApEvClRlAvRlVlEvTlClSlSvWlVlQqRvKcAlEqDvGpApDqIfAfGlVqTqTaGaFdGfAvCgSrSvRhRgThNsRpLrSlEvLsQlEvSvLlIlRvCvLlLlAdGaVdFaTpDaEfLdPdAlTsAlTqRlSqAlMlLlLlRlLlNnSlFsTsYnGsCfSqGnIdRhWvEvVvMsEvAvLsErKlLcLsNsSqNqVkSgPwKtVgPhLqRdGdSdVlSqDwLq...
SHVKDILGLINAFNEVKKITVDGTTPITVAHVAALARRHDVKVALEAECRARVETCSSWVQRKAEDGADIAGVTTGFGACSSRRTNRLSELQESLIRCLLAGVFTDELPATATRSAMLLRLNSFTYGCSGIRWEVMEALEKLLNSNVSPKVPLRGSVSDLIPLAYIAGLLIGKPSVIARIGDDVEVPAPEALSRVGLRPFKLQAKEGLALVNGTSFATAVASTVMYDANVLLLLVETLCGMFCEVIFGREEFAHPLIHKVKPHPGQIESAELLEWLLRSSPFQELSREYYSIDKLKKPKQDRYALRSSPQWLAPLVQTIR...
4C5S_1_k12
2
-5.3
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444734
P35747
[CH2][Branch2][Ring1][Ring1][CH2][OH0][CH2][C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][H][CH2][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CCCCCCCCO[C@@H](CO)COCCCCCC[C@@H](C)CCCCCCCC(C)C
TdGpRdPpElWlIvWlLlAvLvGlTlAvLlMlGvLvGqTlLvYvFlLvVvKvGpMpGpVdSdDfPpDlAlKvKlFlYsAvIlTqTsLvAlPsAvIlAvFnTvMlYsLvScMvLsLvGpYnGqLwTdMwVaPaFaGpGhEdQtNfPiIfYrWlAsRvYlAvDsWqLlFvTnTvPlLsLlLvLvDlLlAcLvLlVvDvAhDdQpGvTvIsLvAlLlVsGvAlDvGcIlMlIsGvTlGqLvVvGlAqLrTdKhVyYqSvYvRsFvVvWsWlAvIsSsTvAvAsMvLvYvInLlYvVcLlFpFvGvFgSpMdRdPpEfVsAvSv...
TGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLAPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFSMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFG
1P8U_1_k12
0
-3.9
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526555
P19549
[CH2][Branch1][N][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOCCOCCOCCOCCO
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5F9O_3_k12
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174
O60885
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6G0G_3_k12
0
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s214
P11309
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CN1NC=C2[C@@H]1c1cc(NCc3ccc(C(C)(C)C)cc3)ccc1N(C)S2(=O)=O
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4I4F_1_k12
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s1069
O81395
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6OJS_4_k12
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s659
Q8CM25
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4TNK_2_k12
1
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8117
P02638
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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EVQLVESGGGVVQPGRSLRLSCAASGFTFSNHGLHWVRQAPGKGLEWVAVVSKDGTNEHYADSVRGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCAREGYCGDDRCYSGQPDYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPEIVLTQSPATLSLSPGERATLSCRASQSVGRYLAWYQQKPGQAPRLLIYDSSNRATGVPARFSGSGSGTDFTLTISSLEPEDFAVYYCQQRSHWP...
6UOE_2_k12
0
-3.5
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5288834
P29476
[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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PIQDGEFTFLLPAGRKQCFYQSAPANASLETEYQVIGGAGLDVDFTLESPQGVLLVSESRKADGVHTVEPTEAGDYKLCFDNSFSTISEKLVFFELIFDPIQDGEFTFLLPAGRKQCFYQSAPANASLETEYQVIGGAGLDVDFTLESPQGVLLVSESRKADGVHTVEPTEAGDYKLCFDNSFSTISEKLVFFELIFDPIQDGEFTFLLPAGRKQCFYQSAPANASLETEYQVIGGAGLDVDFTLESPQGVLLVSESRKADGVHTVEPTEAGDYKLCFDNSFSTISEKLVFFELIFD
7RRM_1_k12
2
-5.1
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s714
P50264
[CH0][Branch2][Ring1][#Branch1][OH0][CH2][CH0][=CH0][Branch1][C][ClH0][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Ring1][O][ClH0][=CH1][NH0][Branch1][C][H][CH1][Branch2][Ring1][=N][NH0][Branch1][C][H][CH0][=CH0][Branch1][=C][NH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][C@H1][Branch1][C...
COc1cc(OC)c(Cl)c(COC2=CNC(Nc3c(C)cccc3NC(=O)[C@@H](C)F)NC2)c1Cl
DdLdPdLdDdPpLvWfEaFdPdRcDvRqLkVdLwGdKdPwLdGdEqGdAlFlGaQtVkVtRkAiEwAgFaGpMlDpPvAvRgPrDgQdAiSdTiVwAiVkKgMfLhKdDdNpAdSdDvKvDsLvAvDqLnVvSqElMlEvVvMlKvLqIlGdRdHdKqNaIaIwNhLwLsGhVwChTdQpEdGdPtLtYiVtIiVtEhCdAaAdKqGaNfLqRlEvFnLlRvAvRfRdPfPdGdPpDvLdSdPaDdGdPdRcSrSgEpGtPpLdSdFdPlVlLlVlSvClAlYlQqVvAlRvGqMlQvYsLcEvSvRsKvCfIdHqRqDq...
DLPLDPLWEFPRDRLVLGKPLGEGAFGQVVRAEAFGMDPARPDQASTVAVKMLKDNASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVIVECAAKGNLREFLRARRPPGPDLSPDGPRSSEGPLSFPVLVSCAYQVARGMQYLESRKCIHRDLAARNVLVTEDNVMKIADFGLARGVHHIDYYKKTSNGRLPVKWMAPEALFDEVYTHQSDVWSFGILLWEIFTLGGSPYPGIPVEELFSLLREGHRMDRPPHCPPELYGLMRECWHAAPSQRPTFKQLVEALDKVLLAVS
7DTZ_1_k12
1
-8.2
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8117
Q6P9V9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
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7S02_1_k12
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78225628
A1RYE4
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OS(O)(O)CCNC1CCCCC1
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2CUK_1_k12
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174
Q16658
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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QIQFGLINCGNKYLTAEAFGFKVNASASSLKKKQIWTLEQPPDEAGSAAVCLRSHLGRYLAADKDGNVTCEREVPGPDCRFLIVAHDDGRWSLQSEAHRRYFGGTEDRLSCFAQTVSPAEKWSVHIAMHPQVNIYSVTRKRYAHLSARPADEIAVDRDVPWGVDSLITLAFQDQRYSVQTADHRFLRHDGRLVARPEPATGYTLEFRSGKVAFRDCEGRYLAPSGPSGTLKAGKATKVGKDELFALEQSCAQVVLQAANERNVSTRQGMDLSANQDEETDQETFQLEIDRDTKKCAFRTHTGKYWTLTATGGVQSTASSK...
6I10_3_k12
0
-2.9
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753
Q9Y233
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6T0L_2_k12
0
-3.6
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174
Q9H999
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SPWFGMDIGGTLVKLSYFEPIDITAEEEQEEVESLKSIRKYLTSNVAYGSTGIRDVHLELKDLTLFGRRGNLHFIRFPTQDLPTFIQMGRDTVLCATGGGAYKFEKDFRTIGNLHLHKLDELDCLVKGLLYIDSVSFNGQAECYYFANASEPERCQKMPFNLDDPYPLLVVNIGSGVSILAVHSKDNYKRVTGTSLGGGTFLGLCSLLTGCESFEEALEMASKGDSTQADKLVRDIYGGDYERFGLPGWAVASSFGNMIYKEKRESVSKEDLARATLVTITNNIGSVARMCAVNEKINRVVFVGNFLRVNTLSMKLLAYA...
7UEV_3_k12
0
-2.6
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s17
282179
[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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VWKDADTTLFCASDAKAHETEVHNVWATHACVPTDPNPQEIHLENVTENFNMWKNNMVEQMQEDVISLWDQSLQPCVKLSVIKQACPKISFDPIPIHYCTPAGYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNKSVEINCTRPSNGDIRKAYCEINGTKWNKVLKQVTEKLKEHFNNKTIIFQPPSGGDLEITMHSFNCRGEFFYCNTTQLFNNTCINGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITGILLTRDGGANNTSNETFRPGGGNIK...
8FA0_3_k12
0
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174
P9WKD3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4GS5_1_k12
0
-2.5
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s122
Q0PC20
[CH3][CH0][=CH0][Branch1][N][CH0][=CH1][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][Ring1][=C][NH0][Branch2][Ring1][C][CH0][=Branch1][C][=OH0][CH2][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][H]
CC1=C(C2=CCNC=C2)NNC1NC(=O)CCc1ccc(Cl)cc1
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8D0E_1_k12
1
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798
Q9SJL9
[NH0][Branch1][C][H][CH1][=CH1][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][#Branch2][Ring1][=Branch1]
c1ccc2[nH]ccc2c1
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ADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAKWNMQNGKVGTAHIIYNSVGKRLSAVVSYPNGDSATVSYDVDLDNVLPEWVRVGLSASTGLYKETNTILSWSFTSKLKTNALHFVFNQFSKDQKDLILQGDATTGTDGNLELTRVSSNGSPQGSSVGRALFYAPVHIWESSAVVASFDATFTFLIKSSDSHPADGIAFFISNIDSSIPSGSTGRLLGLFPDAN
3SNM_2_k12
0
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s655
Q04957
[C@@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][#Branch1][NH0][CH1][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][N][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][#Branch2][OH0][H]
NC1C=CN([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C(O)N1
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4DQQ_4_k12
2
-6.1
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174
Q04869
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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LRKIRLGIVGCGIAARELHLPALKNLSHLFEITAVTSRTRSHAEEFAKMVGNPAVFDSYEELLESGLVDAVDLTLPVELNLPFIEKALRKGVHVICEKPISTDVETGKKVVELSEKSEKTVYIAENFRHVPAFWKAKELVESGAIGDPVFMNWQIWVGMDENNKYVHTDWRKKPKHVGGFLSDGGVHHAAAMRLILGEIEWISAVAKDLSPLLGGMDFLSSIFEFENGTVGNYTISYSLKGNERFEITGTKGKISISWDKIVLNEEEMKVPQENSYQKEFEDFYQVVAEGKPNDLGSPVQALKDLAFIEACVRSAGNKVF...
1ZH8_2_k12
0
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s608
P01854
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CC1=CC(CCCCC[C@@H]2C=C(C)C=C(N)N2)NC(N)=C1
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4JSK_1_k12
1
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679
Q8TF76
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5S1C_2_k12
0
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s690
P14778
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OCCN1C=CN(CCS(O)(O)O)CC1
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1S2E_1_k12
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174
Q9KEI9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6DMV_1_k12
0
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644250
O31633
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1YET_1_k12
1
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753
Q03181
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6KB5_1_k12
0
-3.5
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679
Q9I685
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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2ZDK_3_k12
0
-1.8
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439357
P01556
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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5ELB_6_k12
2
-5.2
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753
Q6DPI6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3ESZ_2_k12
0
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1512877
Q8CHP8
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O=C(Nc1ccccc1C(=O)O)c1ccc(Oc2ccc(C(=O)Nc3ccccc3C(=O)O)cc2)cc1
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ARCVRLSAERAKLLLAEVDTLLFNCDGVLWRGETAVPGAPETLRALRARGKRLGFITNNSSKTRTAYAEKLRRLGFGGPVGPEAGLEVFGTAYCSALYLRQRLAGVPDPKAYVLGSPALAAELEAVGVTSVGVGPDVLHGDGPSDWLAVPLEPDVRAVVVGFDPHFSYMKLTKAVRYLQQPDCLLVGTNMDNRLPLENGRFIAGTGCLVRAVEMAAQRQADIIGKPSRFIFDCVSQEYGINPERTVMVGDRLDTDILLGSTCSLKTILTLTGVSSLEDVKSNQESDSMFKKKMVPDFYVDSIADLLPALQGARCVRLSAE...
7POE_1_k12
1
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444885
P03528
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CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)O)C[C@@H]1O
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3S6Y_1_k12
2
-5.2
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444205
P03952
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH3][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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5K64_2_k12
0
-4.9
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s1094
P21836
[CH0][Branch1][#Branch2][SH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][CH1][=CH1][CH0][=CH0][Ring1][=N][CH0][=CH0][Branch2][Ring1][Branch1][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][Ring1][O][=OH0][NH0][Ring1][#C][H]
NC1NC(=O)c2c([nH]c3cccc(Sc4ccccc4)c23)N1
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4KY4_1_k12
1
-9.2
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s203
P12240
[OH0][Branch1][=Branch1][CH1][=CH1][OH0][CH2][CH3][CH2][CH2][OH0][H]
CCOC=COCCO
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4B84_2_k12
0
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444205
P96368
[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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6EUE_2_k12
0
-4.3
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444279
P06010
[CH2][Branch1][=N][CH2][CH2][CH2][N@+1][Branch1][C][CH3][Branch1][C][CH3][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC[N+](C)(C)O
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1PRC_1_k12
2
-6
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444205
Q58EB4
[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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FCSEADATIVIKQWNQIYNAGIGAKSRWTMGNEIFSSLFKLKPESEVLFNNVNVANMSSGAFHAHTVRVLSGLDMGINYLNDAGTLTSLTAHLAAQHVARTGLKAVYFDAMGKVLMTVLPSLIDNFNPDAWRNCLLPLKNAIAKGLP
3WCT_1_k12
0
-3.3
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156025991
Q8BHN3
[CH0][Branch1][#Branch1][CH2][CH0][Branch1][C][OH1][=OH0][=CH0][Branch1][P][CH0][=CH1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][Ring1][#Branch2][OH0][CH0][=CH0][Ring2][Ring1][Ring1][CH1][=CH1][CH0][Branch1][=N][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH1][Ring1][Branch2][=C...
COc1cccc(-c2ccc3c(CC(=O)O)c(-c4cccc(C(=O)O)c4)oc3c2)c1
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AQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVKSLVAQQEKAAADVQLRGVPAMFVNGKYQLNPQGMDTSNMDVFVQQYADTVKYLSEKAQYEDGKQYTTLEKPVAGAPQVLEFFSFFCPHCYQFEEVLHISDNVKKKLPEGVKMTKYHVNFMGGDLGKDLTQAWAVAMALGVEDKVTVPLFEGVQKTQTIRSASDIRDVFINAGIKGEEYDAAWNSFVVK...
6XT3_1_k12
1
-8.7
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59407290
Q6DN04
[CH0][Branch1][Branch2][NH0][Branch1][C][H][CH2][SH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][O]
SCNc1ccccc1
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PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFAPMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFA
6FVH_1_k12
2
-5.2
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174
B1MTG7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8Q6H_1_k12
0
-2.4
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s523
P34897
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][=N][CH2][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][=Branch2]
CC1NC=C(COP(=O)(O)O)C(CNCC(=O)O)=C1O
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8AQL_1_k12
1
-8.5
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174
P18031
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5FE4_1_k12
0
-2.4
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753
Q13451
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4TW6_2_k12
0
-4
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s633
P38585
[CH1][=Branch2][Ring2][=N][=CH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][Branch2][Ring1][#Branch1][CH2][CH0][=CH0][Branch1][=Branch2][C@][Branch1][C][CH3][Branch1][C][CH3][CH3][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][H][NH0][Branch1][C][H][CH0][Ring2][Ring1][Branch1][=OH0][CH0][=CH1][CH0][Branch1][=N][C...
CC(C)(C)C1=C(CC2NC(=O)C(=Cc3cccc(C(=O)c4ccccc4)c3)NC2=O)NCN1
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MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYR...
5YL4_2_k12
1
-12.5
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s40
Q91909
[NH0][Branch2][Ring1][P][CH1][CH0][=CH1][CH0][Branch1][=C][CH0][=CH1][NH0][Branch1][C][CH3][NH0][Branch1][C][H][CH2][Ring1][#Branch1][=CH1][NH0][Ring1][N][NH0][Branch1][C][H][CH2][NH0][Ring1][P][H][CH2][CH2][NH0][Branch2][Ring2][#Branch1][CH1][NH0][Branch1][C][H][CH2][CH0][Branch2][Ring1][#Branch1][C@@][Branch1][C][CH3...
CN1C=C(c2cc3n(c2)NCNC3N2CCN(C3NC=C([C@](C)(c4ccc(F)cc4)N(C)C)CN3)CC2)CN1
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8PQB_1_k12
1
-10.5
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174
P43492
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6LAA_1_k12
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s1093
P29477
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C[C@H](O)[C@H](O)C1=CNC2=C(N1)C(=O)NC(N)N2
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3NQS_2_k12
2
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447053
P11838
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6YGE_3_k12
0
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25113134
A2QEQ6
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Cc1cn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
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1CY1_1_k12
2
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8117
Q3YW93
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8GBZ_1_k12
0
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s805
P0DTD1
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CCC1NNC(N)S1
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6TC1_1_k12
0
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174
P0DJU1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PL7_1_k12
0
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867
P0AEK6
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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5ECU_4_k12
0
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753
A0A348HAY2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8IVH_3_k12
0
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174
P16201
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3K36_2_k12
0
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16777605
P01584
[NH0][Branch1][=C][CH0][=Branch1][C][=OH0][CH2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH2][CH2][NH0][Branch1][C][H][CH2][CH2][Ring1][=C]
O=C(CC(F)(F)F)N1CCNCC1
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APVRSLNCTLRDSQQKSLVMSGPYELKALHLQGQDMEQQVVFSMSFVQGEESNDKIPVALGLKEKNLYLSCVLKDDKPTLQLESVDPKNYPKKKMEKRFVFNKIEINNKLEFESAQFPNWYISTSQAENMPVFLGGTKGGQDITDFTMQFVS
5R85_1_k12
2
-5.5
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753
Q9H930
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
HdHaWaGaFcGdKpHpNrGyPlEvHnWvHcKvDvFaPvIcAsKqGpEqRfQaSdPdVaDeIaDeTpHvTqAaKaYaDdPqSpLfKwPdLkSdVwSqYqDpQqAwTkSwLwRkIwLaNqNaGlHqAwFiQkVtEfFtDpDqSpQdDqKhAtVwLiKdGgGgPvLdDdGaTiYwRtLwIgQiFkHiFkHfWaGaSpLdDqGqQaGtSdEgHyThVyDnKnKgKhYgAgAmEkLmHkLgVkHtWfNhTcKvYqGpDdFlGvKrAlVlQvQaPlDqGgLiAeViLeGmIaFgLeKhVaGdSaAaKqPpGlLcQvKvVvVlDvVc...
HHWGFGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFQVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
3TVO_1_k12
0
-3.3
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64960
P01034
[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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DLKLPRQRVDLVAPPFVHVHEQATKQGPKIMEFKLVVQEKKMVIDEKGTTFQAMTFNGSMPGPLMVVHEGDYVEVTLVNPATNTMPHNIDFHSATGALGGGALTLINPGEQVVLRWKATRTGVFVYHCAPGGPMIPWHVVSGMNGAVMVLPRDGLNDGHGHSLRYDRIYYIGEQDLYVPRDEKGNFKSYDSPGEAYSDTEEVMRKLTPTHVVFNGKAGALTGKNALNANVGENVLIVHSQANRDSRPHLIGGHGDYVWETGKFSNAPETGLETWFIRGGSAGAALYKFLQPGIYAYVTHNLIEAANLGATAHFKVEGKWN...
8RFV_2_k12
0
-3.7
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