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
174
Q5RD88
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5J89_2_k12
0
-2.1
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8200
Q6EZC3
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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7EE4_4_k12
0
-4.6
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753
P16330
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2Y1P_2_k12
0
-2.1
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64960
Q8DIQ1
[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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5G60_1_k12
0
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753
Q8ISF8
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3DTV_1_k12
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s969
Q119M3
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O=C1CCN([C@@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1
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4W6Q_1_k12
1
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8117
P15563
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDAGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV
7ZVF_5_k12
0
-1.5
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679
P0C6U8
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGpKlVqElGlCqMwVkQwVkTaCaGdThTdTiLaNiGwLgWaLaDfDqTkVtYkCfPfRlHcVnIqCpTdApEvDdMlLaNdPdNdYsEvDvLsLvIvRpKdSdNqHvSsFmLwViQgArGpNpVdQtLwRrVfIdGdHwSdMdQqNaCrLmLiRiLtKgVtDpTgStNrPpKsThPwKaYeKaFfVdRaIdQdPaGlQdTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAgMqRfPpNlHrTwItKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSGVTFQ
6W79_1_k12
0
-1.9
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679
P11838
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
3T6I_4_k12
0
-2.1
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P29476
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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62551
P0DOX7
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OCCOCCOCCOCCOCCO
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8117
O50131
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6ZUS_2_k12
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s369
P0AB91
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CSC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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4BP1_1_k12
1
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753
P30405
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4BE6_1_k12
0
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62551
P0DQD3
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OCCOCCOCCOCCOCCO
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5B4P_1_k12
0
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70931
P03038
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOCCOCCOC
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3ON2_1_k12
2
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57449
Q9PPB4
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCCC[C@@H](N)C(=O)O
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7KN9_4_k12
0
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887
O60678
[CH3][OH0][H]
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7M4C_1_k12
0
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s742
O60885
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4NAU_2_k12
1
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753
P00374
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4AJK_3_k12
0
-2.9
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6TCR_2_k12
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3R48_1_k12
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s428
Q02127
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5WGW_2_k12
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s196
P9WGR1
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3FNH_2_k12
1
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8200
P06276
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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2YCN_2_k12
0
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753
Q9I685
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4RN5_1_k12
0
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90655273
P0A9A1
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OS(O)(O)CCN1CCOCC1
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4REU_1_k12
0
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s205
P46429
[C@@H1][SH0][CH2][C@@H1][Branch2][Ring1][Branch2][CH2][SH0][CH1][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][NH0][Ring1][#Branch2][CH3][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Ring2][Ring1][#Branch1][CH0][=Branch1][C][=OH0][C@H1][Ring2][Ring1][#Branch2]...
CONC(C(=O)N[C@@H]1C(=O)N2[C@H](C(=O)O)[C@H](CSC3NC(=O)C(=O)NN3C)CS[C@@H]12)C1=CSC(N)N1
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DLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVAAVLHQNPLTHLDKLITYTSDDIRSISPVAQQHVQTGMTIGQLCDAAIRYSDGTAANLLLADLGGPGGGTAAFTGYLRSLGDTVSRLDAEEPELNRDPPGDERDTTTPHAIALVLQQLVLGNALPPDKRALLTDWMARNTTGAKRIRAGFPADWKVIDKTGTGDYGRANDIAVVWSPTGVPYVVAVMSDRAGGGYDAEPREALLAEAATCVAGVLADLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVAAVLHQ...
6B6A_1_k12
1
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s634
Q05323
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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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STSSRCLVRGSVNIDEFFHLPHIVRPGETISSTGLTKRAGGKGANQAFAVARAGGQVELDGAIGDDGIWVKEMLESAGVGTDKLKIVKDEVTGRAVIQSAADGENSIVLHAGANYYLPSPTTSLATYTHLLVQNEVPLSSTLAYLTAAGQSSPPLTSVFNPSPMLTPAQLREFPWKHLSWLIVNEGELGDLLLAFGSSANPGEAKEDELQAKASAGILELHENDYFSKNVGIICTLGAKGILCYEPGKEVGYLPAAKLQNPVKDTTGAGDCFAGYFVAGLMSGKSLQDALKTCLVACGICVENEGAMESVPTLNAVKERL
6XK2_1_k12
1
-8
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s235
P03372
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9GTE_2_k12
1
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s345
P09467
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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6LS5_1_k12
1
-7.6
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6D1V_1_k12
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7T8H_1_k12
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25219388
P0DTC1
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91667415
Q08291
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6TXP_4_k12
0
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s736
P03367
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CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)NCC1Nc2ccccc2N1
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1HTG_1_k12
1
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753
O53512
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MNWTVDIPIDLPPLPTDLRTRLDAALAKPAAQQPTWPADQALAMRTVLESVPPVTVPSEIVRLQEQLAQVAKGEAFLLQGGDCAETFMDNTEPHIRGNVRALLQMAVVLTYGASMPVVKVARIAGQYAKPRSADIDALGLRSYRGDMINGFAPDAAAREHDPSRLVRAYANASAAMNLVRALTSSGLASLHLVHDWNREFVRTSPAGARYEALATEIDRGLRFMSACGVADRNLQTAEIYASHEALVLDYERAMLRLSDGDDGEPQLFDLSAHTVWIGERTRQIDGAHIAFAQVIANPVGVKLGPNMTPELAVEYVERLD...
2YPO_1_k12
0
-3.6
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53782045
F8WCM5
[CH2][Branch1][Branch2][CH1][=CH1][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC=CCCCC=O
FdVvNvQqHvLvCvGvSvHvLvVqEvAvLqYcLvVvCvGpEpRnGgFdFdYdTdPgKd
FVNQHLCGSHLVEALYLVCGERGFFYTPK
8IPZ_1_k12
0
-2.4
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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]
[0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,1,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
91936959
Q13822
[NH0][Branch1][=N][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][=CH0][Ring1][P][CH2][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][C@@H1][Ring1][Branch2][CH2][Ring1][N]
O=C1NC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(F)cc3)C[C@@H]12
GdSdCcKvGvRpCaFcEhLvCvRhCrDnNqLcCcKvSvYvTpSrCnCdHpDcFnDcEvLqChLvKaTaApRpGhWqEeCdTaKpDvRfCcGpNdErEnNhAqCaHhCnEvDcChLvAvRlGqDrChCrTlNcYnQcVvVhCpKvGvEdSdHqWpVlDpDdDdCqEdEaIfKqAfAfEdCdPdApGlFpVpRaPfPfLeIeIeFeSeVeDeGaFfRaAlScYvMpKvKvGdScKvVqMqPsNqIvEvKcLqRpSqCwGfTeHwSaPsYfMaRfPaVaYfPqTlKdTdFvPqNrLvYqTlLlAqTaGlLaYhPcElSqHqGq...
GSCKGRCFELCRCDNLCKSYTSCCHDFDELCLKTARGWECTKDRCGNEENACHCEDCLARGDCCTNYQVVCKGESHWVDDDCEEIKAAECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHSPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDATFHLRGREKFNHRWWGGQPLWITATKQGVKAGTFFWSVVIPHERRILTILQWLTLPDHERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKIVGQLMDGLKQLKLHRCVNVIFVGDHGMEDVTCDRTEFLSNYLTNVDDITLVP...
4ZGA_2_k12
1
-12.9
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753
P51570
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdAaLdRdQlPdQaVpAvEvLqLvAvEvAfRqRvAvFqRcEvEvFpGvAdEgPfEqLwAkVkSkAfPfGfRkVwNwLlIfGqEaHpTqDqYlNlQlGfLkVtLwPmMfAtLwEsLwMiTkVmLkVtGkSdPfRdKaDpGqLkVaSwLeLaTeTpSdEpGpAfDpEdPdQsRiLdQmFdPgLqPaTdApQvRgSqLdEaPaGdTpPpRnWvAcNlYlVlKsGqVlIsQrYlYlPpAfAdPdLqPgGyFmSyAmVyVmVyStSsVpPdLpGlGqGlLrScSpSsAlSrLvEnVlArTsYsTqFvLsQcQvLrCtPnDdSdGd...
AALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGAASLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVS...
7RCM_2_k12
0
-3.5
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s485
P07342
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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=C(N2)C(O)NC(O)N1
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HPDISVDVLVIGAGPTGLGAAKRLNQIDGPSWMIVDSNETPGGLASTDVTPEGFLYDVGGHVIFSHYKYFDDCLDEALPKEDDWYTHQRISYVRCQGQWVPYPFQNNISMLPKEEQVKCIDGMIDAALEARVANTKPKTFDEWIVRMMGTGIADLFMRPYNFKVWAVPTTKMQCAWLGERVAAPNLKAVTTNVILGKTAGNWGPNATFRFPARGGTGGIWIAVANTLPKEKTRFGEKGKVTKVNANNKTVTLQDGTTIGYKKLVSTMAVDFLAEAMNDQELVGLTKQLFYSSTHVIGVGVRGSRPERIGDKCWLAFPEDN...
4U8P_3_k12
1
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146171282
P00918
[NH0][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][CH2][NH0][Branch1][O][CH2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][CH2][CH0][Branch1][C][OH1][=OH0][Branch2][Ring1][=Branch2][CH2][CH2][CH0][=CH1][CH1][=CH0][Branch1][=N][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH1][=C...
NS(=O)(=O)c1ccc(CCN(Cc2ccco2)C(=O)CN(CCC(=O)O)CCc2ccccc2)cc1
HdHpWaGaYcGdKpHvNrGrPlEvHnWvHcKvDvFqPvIcAsKqGpEqRfQaSdPdVaDeIaDeTpHvTqAaKaYaDdPqSpLfKwPfLkSdVwSqYqDpQqAwTwSwLwRkIwLaNaNaGlHlAwFiNkVtEaFtDpDqSpQdDqKrAtVwLiKdGgGgPvLdDdGaTiYwRhLfIgQiFkHtFkHfWaGaSpLdDqGqQaGtSdEgHyThVyDnKnKgKhYgAgAmEkLmHwLgVkHtWfNhTcKvYqGpDdFlGvKsAlVlQvQaPqDaGgLiAeViLeGiIaFgLeKhVaGdSaAaKqPvGlLcQvKvVvVlDvVc...
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
6WQ8_1_k12
2
-6.1
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753
I6Y9J2
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DLLVPKLTASVTDGAVGVTVDAPVSVTAADGVLAAVTMVNDNGRPVAGRLSPDGLRWSTTEQLGYNRRYTLNATALGLGGAATRQLTFQTSSPAHLTMPYVMPGDGEVVGVGEPVAIRFDENIADRGAAEKAIKITTNPPVEGAFYWLNNREVRWRPEHFWKPGTAVDVAVNTYGVDLGEGMFGEDNVQTHFTIGDEVIATADDNTKILTVRVNGEVVKSMPTSMGKDSTPTANGIYIVGSRYKHIIMDSSTYGVPVNSPNGYRTDVDWATQISYSGVFVHSAPWSVGAQGHTNTSHGCLNVSPSNAQWFYDHVKRGDIV...
8BK3_3_k12
0
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753
O34779
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3RNR_2_k12
0
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s45
P09890
[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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5X7N_2_k12
2
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174
Q9WZ49
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7KIB_1_k12
0
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8222
P0CJ83
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6TXM_1_k12
2
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s725
O34453
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[NH2+]=C(Nc1cccc(OC[C@H](O)c2cccc(NC(=[NH2+])c3cccs3)c2)c1)c1cccs1
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4D3U_1_k12
1
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17754131
Q6DN04
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1PP9_2_k12
2
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176
P29274
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4WGH_2_k12
0
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39981
P65619
[CH0][=Branch1][C][=OH0][Branch2][Ring1][Branch1][NH0][Branch1][C][H][C@@H1][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H][CH2][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O
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6PNZ_1_k12
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8172
Q3MUH7
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OCCOCCOCCO
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METAIITLSKDGRITEWNKKAEQLFGLKKENVLGRRLKDLPDFEEIGSVAESVFENKEPVFLNFYKFGERYFNIRFSPFRNAKTQLLEGVIITIDD
3A0S_3_k12
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174
P12497
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4CHO_1_k12
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s171
P00722
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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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7LW4_4_k12
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s579
P11838
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1SUI_1_k12
1
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753
Q02127
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2HPT_1_k12
0
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79025
O00934
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446996
P01857
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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3V7M_4_k12
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174
Q9UEE5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8OKK_4_k12
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96955430
Q9BPX1
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6K36_1_k12
2
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13148255
P23186
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P9WQ81
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5JOE_2_k12
0
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176
Q24372
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4LVJ_1_k12
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7461
Q23760
[CH0][Branch1][=Branch1][C@H1][Branch1][C][CH3][CH3][=CH1][CH2][CH0][Branch1][C][CH3][=CH1][CH2][Ring1][#Branch2]
CC1=CCC(C(C)C)=CC1
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7SJC_1_k12
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259994
P02945
[C@@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@@H](O)CO
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3VPT_1_k12
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284
P61589
[CH1][=Branch1][C][=OH0][OH0][H]
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SMEMDEKDFAADSWSLAVDSSFLQQHKKEVMKQQDVIYELIQTELHHVRTLKIMTRLFRTGMLEELHLEPGVVQGLFPCVDELSDIHTRFLSQLLERRRQALCPGSTRNFVIHRLGDLLISQFSGPSAEQMCKTYSEFCSRHSKALKLYKELYARDKRFQQFIRKVTRPAVLKRHGVQECILLVTQRITKYPLLISRILQHSHGIEEERQDLTTALGLVKELLSNVDEGIYQLEKGARLQEIYNR
7G8O_2_k12
0
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96220
Q96RI1
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O=C(O)CCC(CCC(=O)O)C(=O)O
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8B61_1_k12
0
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s24
P28482
[CH1][Branch2][Ring1][=N][CH0][=CH1][CH2][NH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][Ring1][Branch2][CH2][C@@H1][Branch1][C][CH3][CH2][CH3][CH1][=CH1][NH0][Branch1][C][H][CH1][Branch2][Ring1][C][NH0][Branch1][C][H][CH1][NH0][Branch1][C][CH3][NH0][Branch1][C][H][CH1][=...
CC[C@H](C)CC1NNC2=CC(C3C=CNC(NC4C=CNN4C)N3)=CCN21
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8U8J_1_k12
1
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444205
P05164
[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
NdCqEqTpSdCpVdQpQdPpPqCwFdPwLaKfIdPdPdNpDdPvRpIpKnNdQrAnDdCtIfPgFdFgRqSaCdPfApCdPpGpSdNpIpTdIdRtNaQhIdNdAlLaTdSlFfVlDlApSlMqVaYqGaSrEdEvPvLlAnRvNqLqRcNdMpSpNfQfLlGqLaLgAdVfNdQpRpFfQaDqNvGnRfAtLaLaPhFaDdNdLdHpDqDfPlCqLcLlTlNpRvSvAlRpIgPgChFgLrAgGsDdTpRqScSlEqMfPqElLsTsSlMvHnTsLlLlLnRlEqHlNsRlLqAsTvEvLvKcSvLqNpPvRpWhDtGn...
NCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPGY...
5QJ3_3_k12
0
-4.3
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174
A2QEQ6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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PSSSANVAMTLPADAPRIARDFAGLSIEKAALSYPLLSGENGNMVGLFNRLGAGVLRIGGNSSDASGWQRTGPDETSGVITPAAVDRLASFVQACRWRVIYGLNFVGNDPATIADEAAYAAQALGVQLAGFEIGNEPDLYAQHGLAPNANTYPGFVSRWTTFANAIRAAVPDAVFTGPATAWNYQRYTVPFASDAAGLVSLLTQHHYRNPDSATIEAMLSPDPSLAPMLQALQGAASARGIGFRLAETNSYWGGGKPGVSDAHASALWVINFLFAVAQGGASGVNLHTGGGASYSAIKTNKTAGTVAAIGPEYYGIYLFN...
7PR9_2_k12
0
-2.2
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s144
P97612
[CH1][=Branch1][=N][=CH1][CH2][CH1][=CH1][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH3][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][PH0][Branch1][Ring1][OH0][CH3][OH0][H]
CCCCCC=CCC=CCC=CCC=CCCCCP(O)OC
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ARGAATRARQKQRASLETMDKAVQRFRLQNPDLDSEALLTLPLLQLVQKLQSGELSPEAVFFTYLGKAWEVNKGTNCVTSYLTDCETQLSQAPRQGLLYGVPVSLKECFSYKGHDSTLGLSLNEGMPSESDCVVVQVLKLQGAVPFVHTNVPQSMLSFDCSNPLFGQTMNPWKSSKSPGGSSGGEGALIGSGGSPLGLGTDIGGSIRFPSAFCGICGLKPTGNRLSKSGLKGCVYGQTAVQLSLGPMARDVESLALCLKALLCEHLFTLDPTVPPLPFREEVYRSSRPLRVGYYETDNYTMPSPAMRRALIETKQRLEAA...
1MT5_1_k12
1
-7.9
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176
P09950
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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8EMG_1_k12
0
-2.7
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s702
P52333
[CH2][Branch2][Ring1][#Branch2][NH0][Branch1][P][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH1][Ring1][Branch2][CH2][C@@H1][CH2][CH2][Ring1][Ring1][CH0][=CH1][CH0][Branch1][=C][CH0][=CH1][NH0][CH1][=CH1][CH1][=CH0][Ring1][Branch1][NH0][Ring1][Branch2][H][=CH1][CH1][=CH1][Ring1][#C]
COc1cccc(C(=O)N(Cc2cccc(-c3cn4cccc4[nH]3)c2)CC2CC2)c1
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VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKS
6DAR_2_k12
1
-8.5
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890
O34453
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5W3T_2_k12
2
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129382223
P07206
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5JCN_2_k12
0
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311
O95180
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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1S6A_1_k12
0
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753
P0DOX7
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OCC(O)CO
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3OAU_2_k12
0
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753
P43405
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4YJO_2_k12
0
-3
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s346
Q06121
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3TH9_1_k12
1
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8172
Q9PPB4
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
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7M06_1_k12
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221493
P00415
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3WG7_1_k12
2
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s746
P28793
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1WDL_3_k12
2
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Q04609
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7C6T_3_k12
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225936
P05881
[CH3][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][C][CH3][OH0][H]
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4XMP_1_k12
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447315
P52895
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5232593
O58586
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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3VIV_1_k12
0
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15600
Q8CVW1
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC
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2XE5_3_k12
0
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s465
Q9I4X0
[CH0][Branch1][O][S@@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][=CH1][CH0][=CH0][Branch2][Ring2][S][CH1][Branch2][Ring2][Ring1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][O][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][CH0][=CH0][Ring1][N][CH1][=CH1][CH1][=CH1][Ring1][=Branch...
O=C1C=Cc2cc(S(O)(O)O)cc(S(O)(O)O)c2C1NNc1ccc(S(O)(O)O)c2ccccc12
GdPlRpNaLaReVeLeLeDeTpAqIqPdPpSvFlCvDvTlVlSvSvVlLcLvDvDlFgNpMhVyShLyIhRyTaShPlAfDcSqLvAvTqIvKlQpDpNvAnEpIhDfIkAyIkThIlDaEdEdLpKdIdSvRfFkNdQkCdVfLqGfYkTfKfAkFfVkVkAaHfPcQpHaPvLlCvNvAdSvLaHdSdIlAvSvLqAlNpYaReQeIeSfLeGaSdRpSvGrQdHgSgNpLvLrRdPdVsShDpKnVyLdFyVdEgNdFvDvDvMrLvRvLcVrElAvGgVrGgWiGyIiAgPgHcYvFvVcEvEvRvLvRvNvGnTs...
GPRNLRVLLDTAIPPSFCDTVSSVLLDDFNMVSLIRTSPADSLATIKQDNAEIDIAITIDEELKISRFNQCVLGYTKAFVVAHPQHPLCNASLHSIASLANYRQISLGSRSGQHSNLLRPVSDKVLFVENFDDMLRLVEAGVGWGIAPHYFVEERLRNGTLAVLSELYEPGGIDTKVYCYYNTALESERSFLRFLESARQRLRELGRQRFDRNLRVLLDTAIPPSFCDTVSSVLLDDFNMVSLIRTSPADSLATIKQDNAEIDIAITIDEELKISRFNQCVLGYTKAFVVAHPQHPLCNASLHSIASLANYRQISLGSRS...
6YIZ_1_k12
1
-11.5
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8172
P05024
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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2VZD_4_k12
0
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s84
P11986
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O=P(O)(O)C=C[C@H](O)[C@@H](O)[C@H](O)CCO
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1RM0_2_k12
2
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5280961
P53355
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5AUZ_1_k12
1
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679
P00918
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5WEX_1_k12
0
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78798
P00918
[OH0][Branch1][=C][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCOCCO
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4O6F_2_k12
0
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s622
P26718
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SPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR
1VM1_1_k12
2
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s679
P15057
[N@+1][Branch1][C][CH3][CH1][Branch1][Ring2][CH2][OH0][H][C@H1][Ring1][#Branch1][CH2][Ring1][Branch2]
C[N@@+]12C[C@@H]1C2CO
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2X8M_3_k12
0
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