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
753
Q99PX1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TPKGTIYLTFDDGPVNASVEVIKVLNQGGVKATFYFNAWHLDGIGDENEDRALEALKLALDSGHIVGNHSYDHMIHNCVEEFGPTSGADCNATGNHQIHSYQDPVRDAASFEQNLITLEKYLPTIRSYPNYKGYELARLPYTNGWRVTKHFQADGLCATSDNLKPWEPGYVCDPANPSNSVKASIQVQNILANQGYQTHGWDVDWAPENWGIPMPANSLTEAVPFLAYVDKALNSCSPTTIEPINSKTQEFPCGTPLHADKVIVLTHDFLFEDGKRGMGATQNLPKLAEFIRIAKEAGYVFDTMDNYTPRWSVGKTYQAG...
4NY2_1_k12
0
-3.9
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s47
Q2UMX6
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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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VASYDYLVIGGGSGGLASARRAAELGARAAVVESHKLGGTCVNVGCVPKKVMWNTAVHSEFMHDHADYGFPSCEGKFNWRVIKEKRDAYVSRLNAIYQNNLTKSHIEIIRGHAAFTSDPKPTIEVSGKKYTAPHILIATGGMPSTPHESQIPGASLGITSDGFFQLEELPGRSVIVGAGYIAVEMAGILSALGSKTSLMIRHDKVLRSFDSMISTNCTEELENAGVEVLKFSQVKEVKKTLSGLEVSMVTAVPGRLPVMTMIPDVDCLLWAIGRVPNTKDLSLNKLGIQTDDKGHIIVDEFQNTNVKGIYAVGDVCGKAL...
3DJG_2_k12
1
-12.4
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s141
Q8ZK87
[C@@H1][Branch2][Ring1][O][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][P][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][C@H1][SH0][SH0][CH2][CH2][Ring1][Branch1][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][C@H1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OC(=O)CCCC[C@@H]4CCSS4)[C@@H](O)[C@H]3O)[C@H]2NCN1
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STLRLLISDSYDPWFNLAVEECIFRQMPATQRVLFLWRNADTVVIGRAQNPWKECNTRRMEEDNVRLARRSSGGGAVFHDLGNTCFTFMAGKPEYDKTISTSIVLNALNALGVSAEASGRNDLVVKTVEGDRKVSGSAYRETKDRGFHHGTLLLNADLSRLANYLNPDKKKLAAKGITSVRSRVTNLTELLPGITHEQVCEAITEAFFAHYGERVEAEIISPNKTPDLPNFAETFARQSSWEWNFGQAPAFSHLLDERFTWGGVELHFDVEKGHITRAQVFTDSLNPAPLEALAGRLQGCLYRADMLQQECEALLVDFPE...
3A7R_1_k12
1
-10.8
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679
Q925G1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7H3M_1_k12
0
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s50
Q8DIQ1
[CH1][=CH1][CH2][NH0][Branch1][C][H][CH0][=CH0][Ring1][#Branch1][CH0][Branch1][=Branch2][OH0][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][SH0][Ring1][#C]
O=C(O)COc1c(C(=O)O)sc2c1C=CCN2
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2AZR_1_k12
2
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s585
P58724
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7ZG5_2_k12
2
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5Y8M_4_k12
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8117
P11922
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5N40_1_k12
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177
Q8I566
[CH1][=Branch1][C][=OH0][CH3]
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4RSE_1_k12
0
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2QM3_1_k12
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76737232
P11609
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5ZIM_2_k12
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2969
P11609
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3STY_1_k12
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s475
P60016
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][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][Ri...
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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SHMIIIKLGGSFHRHIVEQIAEEIAQFYPDESFILVHGGGHPNAREYKITEGLVGDVDRKRIGFSKTHQAMLKLNDLIIQTFLEKGLPAYSVSSSSIFLLENKEVVYGELEILRKLLELKFIPVLFGDTAIALDKGIDILSGDQIVSYLAKMLKPSKVIFLMDVDGIYDRNPKERDAKLIEELNVEEIRHLLIGNKLREALKIAKHSEVYFINGKVKENLGKAIRGEKVGTRLRKLE
8U0L_1_k12
2
-6.1
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753
O34873
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdSdEpLvEvKvAvMvVvAvLlIvDvVlFqHqQvYlSlGcRpEdGdDrKsHqKwLhKaKlSvEsLvKlEvLcIcNqNpEpLvSvHvFqLdEpErIdKdEdQpEvVvVsDqKvVvMqEvTvLlDvNpDpGpDpGrEiChDgFsQvEsFvMvAvFvVvAvMvVsTvTvAvCcHvEvFvFpEpHdMdSdEpLvEvKvAvMvVvAvLlIvDvVlFqHqQvYlSlGcRpEdGdDrKsHqKwLhKaKlSvEsLvKlEcLcIcNqNpEpLvSvHpFqLdEpErIdKdEdQvEvVvVsDqKvVvMqEvTvLlDvNpDpGpDpGrEiCh...
MSELEKAMVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDNDGDGECDFQEFMAFVAMVTTACHEFFEHMSELEKAMVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDNDGDGECDFQEFMAFVAMVTTACHEFFEH
5D7F_1_k12
0
-2.6
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753
P0C6V5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdAfPpIaHaDdPpDlFfIpGvGwIaGqKaEqLqIaVaDdNdApSdDdVqTlSlFkYkPwSdAaFqQpEdHfLaNdFpIdPdAwPaTvTeGqSqGkCaTwRdIlPkSeFkDeMdSdArTrHkYiCkYiTkHtNwVhIdLhShGhCyRpDpHpSgHqSiHkQiYkLiAfLiGwVhLwRyTaTdApTvGrRdIiFyFiSgTtLqRaSmIdSiLgDrDdTrQwNrRwKpSlCkSyVwSeAqTdPpLfGtCiDkMiLkCtSwKtVdTdEdTdEqEqEvDqYlNvSaAqVaPeTtLkMiAkHiGwRgLqGgFsDvGrQdYiHdEi...
GAPIHDPDFIGGIGKELIVDNASDVTSFYPSAFQEHLNFIPAPTTGSGCTRIPSFDMSATHYCYTHNVILSGCRDHSHSHQYLALGVLRTTATGRIFFSTLRSISLDDTQNRKSCSVSATPLGCDMLCSKVTETEEEDYNSAVPTLMAHGRLGFDGQYHEKDLDVTTLFEDWVANYPGVGGGSFIDGRVWFSVYGGLKPNSPSDTVQEGKYVIYKRYNDTCPDEQDYQIRMAKSSYKPGRFGGKRIQQAILSIKVSTSLGEDPVLTVPPNTVTLMGAEGRILTVGTSHFLYQRGSSYFSPALLYPMTVSNKTATLHSPYT...
1E8T_2_k12
0
-3.8
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138756816
P00720
[CH0][Branch2][Ring1][#Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@H1][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Ring1][#Branch1][=OH0][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][CH1][=CH0][Ring2][Ring1][=Branch1][NH0][Branch1][C][H][H]
Nc1cccc(C(=O)O)c1C(=O)N[C@H]1CC(=O)NC1=O
AdSkIfFkRaCqRqQpCpGgQhTtIwSgRhRpDvWfLfLdPqMaGvGhDrHqEwHdVwVdFaNdPpAvGgMdIiFfRtVwWgCkFgSaLgAtQdGqLkRdLwIdGdAdPwSaGpEpFpSdWpFhKpGqYwDtWwTtIfAiLaCrGnQpCpGgShHgLfGfWiHkYiEaGrGhSvQpPpQrTiFiFtGiLgIgKpDvRrLiAdEiGdPdAd
ASIFRCRQCGQTISRRDWLLPMGGDHEHVVFNPAGMIFRVWCFSLAQGLRLIGAPSGEFSWFKGYDWTIALCGQCGSHLGWHYEGGSQPQTFFGLIKDRLAEGPA
6R0U_1_k12
1
-7.8
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
72376498
P29475
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Branch2][Ring1][Branch1][CH2][CH2][CH0][=CH1][CH1][=CH0][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][CH0][Ring1][Branch2][=CH1][Ring1][N][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Ring2][Ring1][O][H]
COc1ccc2cc(CCc3c(C(=O)O)[nH]c(=O)[nH]c3=O)ccc2c1
MdCaLqKwLdNaLpLpDnHfViFfArNhPqFeMeNaAdAaGpVpLqCaSaTdEpEvDsLvRvCqMrTlApSfSnSgGrAeLyVeShKhSaCaTfSqAaPaRdDqGfNdPdEpPpRaYwMdAaFdPpLfGwSiIwNgSrMrGgLrPgNhLhGhFlDvFvYvLlKcYcAlSqDpLnHdDdYpSvKsKhPaLyFeLySeIySaGyLqSeVlEvErNvVlAvMsVlRlRvLcAqPvVsAcQvEvKrGvVhLaLyEeLyNeLqScChPhNyVpPpGvKdPhQgVqAlYvDpFlEvAsMvRlTvYsLlQvQsVsScLvAsYnGvLa...
MCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSAPRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSISGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTYLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNGLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCGGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYRTLEEFRGRVKTIE
3W3O_3_k12
1
-8.6
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s445
O14757
[NH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][NH0][Branch1][C][H][CH1][=CH1][NH0][Ring1][#Branch1][H][Branch1][C][H][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][C][ClH0][=CH1][Ring1][O]
COc1cc(OC)c(NC(=O)NC2=CNC=CN2)cc1Cl
AdVdPpFqVqEvDdWwDdLfVdQdTwLqGaEaGdApYqGgEtVkQtLwAtVaNrRpVpTpErEdAiVwAiVkKdIkVgDqMaEvNlIvKvKvEvIqCvIlNqKvMvLdNdHdEqNqVaVkKhFwYdGdHwRdRdEdGdNrIiQiYiLtFtLiEhYdCaSpGqGaEfLqFlDvRvIqEdPaDqIaGaMhPpElPqDlAlQlRqFqFlHvQsLlMlAvGqVlVcYvLcHvGvIqGqIkTfHqRqDaIdKdPrEnNqLfLgLqDhEpRqDgNrLtKhIgShDdFsGsLvAmTdVgFqRaYdNpNnRdEgRdLwLdNqKdMdCd...
AVPFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMENIKKEICINKMLNHENVVKFYGHRREGNIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKGAKRPRVTS
4FT3_2_k12
2
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753
371740
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3P06_2_k12
0
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867
P0DTC1
[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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7KG3_3_k12
0
-3.2
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8117
Q9SQL2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7E4F_1_k12
0
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s428
Q55710
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HVVVVGGGVIGLSVAWQALERGLRVTVVDPEPASKASHVSAGMLPAANEMQEDLLRLCLASRERYPSFVKELEAVSGTSAGYRRDGVLDAAFDDESLAALDGLRNFLAPLGVAVAPLNARRCREHEPMLAESVRGGLLGPDDGAVNPRELTAALLAAIDVRGGTLIRRRATEFLATPGVLLENGCAVHGDRVVLSAGCWTHRLAGLPAGAVPEIAPAKGQILRLRSAAPFLRRATRAVTGVYLVPRTDGELVVGATYEERDYDTTVTAGGVAELLGKVLAVLPGAAELELAETAAGLRPGSPDGLPVLGWTAVPNLLVAT...
6J39_1_k12
1
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753
P03367
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7SB6_1_k12
0
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s761
P9WIX7
[C@@H1][Branch2][Ring1][=C][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][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...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
MdKaKeEfFeSkAeGaGeVfLeFdKeDpGqEwVtLkLwIfKqTaPpSvNrVaWiSfFtPfKmGdNtIqEdPdGpEgKdPrEvEvTrAhVqRvErVnWcEqEaTfGvVwKgGwEdIfLpDfYwIqGaEkIdHwYdWwYdTdLdKpGrErRiIyFiKyTmVyKtYyYtLyMtKyYtKdEdGgEgPgRaPgShWpErVtKdDgAmKdFiFdPhIlKvEvAvKcKvLrLhKdYdKpGvDrKnEvIsFsEvKsAnLvKvLvKvEvKvFvKvLd
MKKEFSAGGVLFKDGEVLLIKTPSNVWSFPKGNIEPGEKPEETAVREVWEETGVKGEILDYIGEIHYWYTLKGERIFKTVKYYLMKYKEGEPRPSWEVKDAKFFPIKEAKKLLKYKGDKEIFEKALKLKEKFKL
3I7V_4_k12
1
-7.8
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753
P49587
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MNKQEVILKVQECAAWWILERQSKLTKLMSETMSINPFMTPFIFDYHSLNDFDELVEAIIAKHLMTGHDTGFGKLIDEKILPRVFGAYKLDKFIHPCFDEIDHVIQRDDGRIELLSLKAGKWTIQLTMAVQLNKAFHEIINNYPGVADNIVVGVFYGNSHGLTDKYRILRGINTGANHNVIDIRDKVHVYAGKEFWSWLNNGEAETQHWVLEGIERAVKEADIKEKNKDLIEKFKEHVAKKYNEQVLNADGTAQWHKLLEMINEMNKQEVILKVQECAAWWILERQSKLTKLMSETMSINPFMTPFIFDYHSLNDFDELV...
1WTD_1_k12
0
-2.9
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s766
P0C0Y9
[CH2][Branch2][Ring2][=Branch1][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH0][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Ring1][N][=OH0][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH2]...
COC1=C(OC)C(=O)C(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)=C(C)C1=O
AdLdLdSpFvEpRpKvYlRlVdPaGdGlTaLpVpGdGgNcLpFqDsFdWaVdGvPpFdYrVaGgFpFlGnVvAqTlFcFvFlAvAvLvGlIvIvLlIqAvWvSlAcVvLlQvGpTdWpNdPqQqLpIrSkVaYaPaPaAaLcEvYvGfLpGdGaAdPdLsAnKrGhGnLsWvQvIsIsTvIvCsAvTlGsAnFlVlSsWvAlLnRvElVsEsIvCcRrKsLrGvIhGdYsHvIpPsFvAlFsAvFlAvIsLvAlYlLcTlLqVqLpFlRqPsVvMlMlGgAhWsGnYsAhFfPmYpGgIdWvTrHsLvDvWsVvSvNvTl...
ALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPLAKGGLWQIITICATGAFVSWALREVEICRKLGIGYHIPFAFAFAILAYLTLVLFRPVMMGAWGYAFPYGIWTHLDWVSNTGYTYGNFHYNPAHMIAISFFFTNALALALHGALVLSAANPEKGKEMRTPDHEDTFFRDLVGYSIGTLGIHRLGLLLSLSAVFFSALCMIITGTIWFDQWVDWWQWWVKLPWWANIPGGINGAEYQNIFSQVQVRGPADLGMTEDVNLANRSGVGPFSTLL...
2UX3_8_k12
1
-7.7
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446996
P19696
[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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GNPVICMGHHAVANGTMVKTLADDQVEVVTAQELVESQNLPELCPSPLRLVDGQTCDIINGALGSPGCDHLNGAEWDVFIERPNAVDTCYPFDVPEYQSLRSILANNGKFEFIAEEFQWNTVKQNGKSGACKRANVNDFFNRLNWLVKSDGNAYPLQNLTKINNGDYARLYIWGVHHPSTDTEQTNLYKNNPGGVTVSTKTSQTSVVPNIGSRPLVRGLSSRVSFYWTIVEPGDLIVFNTIGNLIAPRGHYKLNNQKKSTILNTAIPIGSCVSKCHTDKGSLSTTKPFQNISRIAVGDCPRYVKQGSLKLATGMRNIPE
5XLD_3_k12
0
-3.4
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5232593
Q6J4G7
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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VDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVY...
3FH8_1_k12
0
-3.5
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s251
P0A9H7
[CH0][Branch1][P][CH0][=CH1][SH0][CH1][Branch1][#Branch1][CH2][C@H1][Branch1][C][CH3][CH3][NH0][Ring1][=Branch2][H][=CH1][CH1][=CH0][Branch2][Ring1][Ring1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH1][Ring2][Ring1][#Branch2]
CC(C)CC1NC(c2ccc(C(=O)NCCC(F)(F)F)cc2)=CS1
DdRlElLvAqIlLlAvTqAlElNvLvLlEvDpRdPaLlAvDpIaSdVcDqDsLsAqKvGsAsGvIhShRsPvTvFsYcFvYnFpPvSgKsEvAvVsLlLvTvLnLlDlRvVlVlNvQqAlDvMvAqLlQvTvLcAvEvNpPpAdDpTdDdRpElNvMsWvRlTsGnIlNvVsFvFlEvTsFcGlSvHrKlAsVsTlRvAnGlQvAvAcRcAvTpSdVpEsVsAvEvLsWvSvTvFsMlQvKvWqIlAvYvTqAlAvVvIlDvAvEcRvDvRvGvAqAaPdRpTdLdPnAsHsEvLlAsTsAvLlNsLvMvNsEsRvTqLs...
DRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE
6HOB_1_k12
1
-10.8
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8200
U5T8W0
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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7SUT_4_k12
0
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s2
P42212
[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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4L63_1_k12
0
-4.6
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8172
813221
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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11969465
Q9I700
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6PYD_1_k12
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s37
B1JS09
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1W5W_1_k12
1
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311
P09979
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6IY9_1_k12
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444205
Q9JXK7
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6Z8G_3_k12
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64960
O60885
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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2HVI_2_k12
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11051711
E3W205
[CH0][=Branch1][C][=CH2][CH2][CH2][C@][Branch1][=Branch1][C@@H1][Branch1][C][CH3][CH3][C@H1][Ring1][=Branch2][CH2][Ring1][=Branch1]
C=C1CC[C@@]2(C(C)C)C[C@@H]12
AdNfLlWqDdYlDvFvLlQlScLfGlRvHdSaSpVqTdEvEvHlVvGvLvAlEvKvLlKlGvEvVlKlScLvIlTqGdPdMdEpPlLlAvKnLlEvFsIlDvSlVcRqRlLlGlLnKcYvQvFrEvTpEsMnKlEvAsLlAvNcIvSvKpDdGpYdDdSpWvWpVqDpNpLlRlAsTlAlLsRnFcRqLsLcRlEvNsGlIhFhVdPaQlDcVsFcEvRvFqQaNdKvEpTpGlKaFgKdNcEvLcClEpDvVlKsGsLlLlNsLlYcElAsSlFlLlGaWfEpGpEsDvInLsDvErAsRnTvFvSsTlAvQsLlKvNv...
ANLWDYDFLQSLGRHSSVTEEHVGLAEKLKGEVKSLITGPMEPLAKLEFIDSVRRLGLKYQFETEMKEALANISKDGYDSWWVDNLRATALRFRLLRENGIFVPQDVFERFQNKETGKFKNELCEDVKGLLNLYEASFLGWEGEDILDEARTFSTAQLKNVEGKISSPNLAKIVHHALDLPLHWRAIRYEARWFIDIYEDEEDMNPTLLKYAKLDFNIVQSFHQAEIGRLARWWVGTGLDKLPFARNGLIQSYMYAIGMLFEPHLGEVREMEAKVGALITTIDDVYDVYGTMEELELFTDITERWDINRVDQLPRNIRMP...
6A3X_1_k12
2
-6.2
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8064
P07630
[CH2][Branch1][Ring2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCCCO
TdPeWeLeLeFeGpAcGpGdKcGfVlGnAvRlTlLvEvLvAcLlAvEvQpRhPaVyVeAyVeIaRaHdApDvAsAqTvKvLvAvQvQsGpVyQnVyFqTyGhDaAlClDpAlSvVsVlAlAvArClRqAvArGaPqDaAyLeIyIeSyTpMdGqGdApQqDlYqLsAsHlRlTsVnIqDvEsAnEvKvArGnIhSaRhMyIeLyVeTaSaLqGcCaGdDvSsWvPvFvLdSdEpRvAcKcAvAvFcGvQvAsVrRpEsKvTnLnAsElSvWsLvQlTpSgQnLhDfYyAeIyLeRhPfGaGaLeLaDeGdAdAaTpGcKq...
TPWLLFGAGGKGVGARTLELALAEQRPVVAVIRHADAATKLAQQGVQVFTGDACDASVVAAACRAAGPDALIISTMGGAQDYLAHRTVIDEAEKAGISRMILVTSLGCGDSWPFLSERAKAAFGQAVREKTLAESWLQTSQLDYAILRPGGLLDGAATGKAQRIQNQECHGFVRRADVAAHIHELANAPALNQQVYSLIEPDLKPATPWLLFGAGGKGVGARTLELALAEQRPVVAVIRHADAATKLAQQGVQVFTGDACDASVVAAACRAAGPDALIISTMGGAQDYLAHRTVIDEAEKAGISRMILVTSLGCGDSWPF...
5FFQ_1_k12
0
-3.3
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753
P04825
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3INV_2_k12
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124886
D4APQ6
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4NTD_3_k12
2
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723
L0DSL2
[CH1][=Branch1][Branch2][=CH1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
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1QIT_2_k12
0
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447315
P26140
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6T8N_1_k12
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18525825
Q7M181
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CNCc1cccc(-c2ccsc2)c1
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7S1C_1_k12
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174
Q9UGL1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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IKVFETREVQDLLKAASSANASTGDARTQQIVLRLLGDLFKAIDDLDITPDEVWAGVNYLNKLGQDGEAALLAAGLGLEKYLDIRMDAADAALGLDGGTPRTIEGPLYVAGAPVRDGVAKIDLDADAGAGPLVIHGTVKDLDGKPVAGALVECWHANSHGFYSHFDPTGAQRDFNLRGAVRTGADGTYAFRTLMPVGYGCPPQGATQQLLDRLGRHGNRPAHVHFFVTSDGHRKLTTQFNIEGDPLIWDDFAYATREELIPPVTTKTGGAALGLKADAYQDITFDFVLTPRVGGADNQIVERPRASV
5TD3_1_k12
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s134
Q5RB23
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NC1NC(Nc2ccc(S(N)(=O)=O)cc2)NN1C(=O)c1c(F)cccc1F
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8B99_1_k12
1
-8.9
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s130
P03366
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NC1=C2NCN([C@@H]3O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]4O[C@@H](N5C=CC=C(C(N)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2NCN1
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2IXA_3_k12
1
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8172
B8NJH3
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OCCOCCOCCO
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7AOO_4_k12
0
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14389436
P00396
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5ZCP_1_k12
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8117
Q9UQR0
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
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8ONJ_2_k12
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s251
C1FW05
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
HdHdHdHdSaPaLaReVeAeLaYaGaFcGpNlQqNvKlElMlAvKvMvLqVvElRfKpDsVhEdIdVqAaVyIeShNaKpSpNqVaGaKpDqFsGqEvVvInGvLhAdPrQpGpIyLgVhThAhGpLvDcAlAlEvTsLcRqTvTrNvPgQqIeAyMeLhSeTdLeSqTaVlGvDvIcEvSvQvLlRlAsCqAlEvNsKnVhNaVyYeTyIlAnElEcLlTlFaSvWcTvSlApPpEpKsTqKvEvMsDqEvLsFqKqEvHsNfVaSeLyIeGyGhGfFcLlDqGaAvCaCqDlMvAvRlTvMlAcAvMpMfHpKdIfDq...
HHHHSPLRVALYGFGNQNKEMAKMLVERKDVEIVAVISNKSNVGKDFGEVIGLAPQGILVTAGLDAAETLRTTNPQIAMLSTLSTVGDIESQLRACAENKVNVYTIAEELTFSWTSAPEKTKEMDELFKEHNVSLIGGGFLDGACCDMARTMAAMMHKIDKLDGGLQYNVDHYGQVLAIAHGVGLSEEEFYAENGPGWTSPTSYPKSYVYNMNDWFASAFGLTVIKTEEVKTPTKAPIELYSEAIGRAIPVGQCTGMIVTATTTTEEGVIIVEKQVGKCYEDGDEDMVFMNLEGNPTGGVGFTMKNPPTPAMTNTIAISR...
7ZBO_1_k12
1
-10.4
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s576
Q9H999
[CH1][=CH0][Branch1][N][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH1][=CH0][CH0][Branch1][Ring1][OH0][H][=CH0][Ring1][#C][SH0][CH0][=CH1][CH0][Branch1][N][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][=CH1][CH0][=Branch1][=Branch1][=CH0][Ring1][=N][OH0][H][SH0][CH0][=CH0][Branch1][Ring1...
Oc1c2cc(S(O)(O)O)cc1Sc1cc(S(O)(O)O)cc(c1O)Sc1cc(S(O)(O)O)cc(c1O)Sc1cc(S(O)(O)O)cc(c1O)S2
AdEdFaKdAaGdSaAlKvKlGlAvTvLvFcKvTvRpCpLvQvCqHeTaVqEaKvGvGdPdHgKgVvGhPyNhLcHaGpIvFaGqRaHwSfGdQdAdEpGpYdSdYwTdDpAqNrInKvKlNrVdLrWdDdElNvNvMvSqEvYcLqTqNaPvKcKvYsIrPpGpTgKpMpApFdGgGhLdKnKdEsKnDnRsNnDnLnIsTnYnLnKvKpArTnEd
AEFKAGSAKKGATLFKTRCLQCHTVEKGGPHKVGPNLHGIFGRHSGQAEGYSYTDANIKKNVLWDENNMSEYLTNPKKYIPGTKMAFGGLKKEKDRNDLITYLKKATE
7PR2_1_k12
2
-5
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s220
Q6P9V9
[CH0][Branch1][Ring1][OH0][CH3][=CH0][CH0][=Branch1][N][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Ring1][#Branch2][OH0][CH3][CH2][CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][CH2][CH0][=Branch1][C][=OH0][C@@H1][Branch1][Ring1][OH0][CH3][CH2][CH2][C@@H1][Ring1][#Branch2][...
COc1cc2c(c(OC)c1OC)[C@H]1CC[C@H](OC)C(=O)C[C@H]1[C@@H](NC(C)=O)CC2
MdRaEaCeIeSeIeHaVwGeQlAqGrVvQlIlGvNvAlCqWvEvLqYlCcLvEvHqGvIaQdPlDlGaQaMrPpSpDdKdTpIaGaGaGdDdDaSlFqNvTnFqFwSgEhThGnAvGrKgHtVaPgRsAyVaFyVdDyLaEdPpTpVrIvDvEcVvRcTpGdTsYnRnQnLrFyHdPpElQrLyIdTyGhKhEdDhAqAaNqNfYqAlRcGqHaYpTpIvGlKvEvIcIlDvLsVnLvDvRsInRvKvLsAvDvQpCtTpGhLhQqGyFyLeVyFeHaSeFlGgGgGnTgGrSqGrFnTvSlLnLnMlEvRvLcScVvDv...
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYR...
5XIW_2_k12
1
-10.4
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68152
P0DOX7
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15506
Q7K4Y6
[C@H1][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][Ring1][#Branch2]
CCCCC1CCCCC1
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MESNLTTAASVIAAALAVGIGSIGPGLGQGQAAGQAVEGIARQPEAEGKIRGTLLLSLAFMEALTIYGLVVALVLLFANPFV
2XQU_1_k12
0
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753
P19549
[CH2][Branch1][=Branch2][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][H]
OCC(O)CO
PdSpVvEqSvFvEpLdDpHlNvAqVfVdAdPqYaVkRaHwCgGdVwHaKdVdGdTpDdGkViVkNtKkFiDwIgRfFlCdQrPpNpKpQdAfMaKdPqDqTlIqHvTlLlElHqLqLlAvFvTqIqRqSvHlAcEvKvYdDpHfFkDhIwIdDgIwShPaMdGpCsQrTgGtYiYmLtVmVmSmGgEdPdTdSrAlEvIvVlDvLsLlElDvTsMlKvEvAsVlEpIdTdEdIrPdAqAlNdEvKvQrCdGpQhAsKvLsHhDdLsEvGsAnKnRvLsMsRvFsWsLnSpQdDdKsEvEvLnLhKrVgFrGd
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1IE0_1_k12
0
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753
Q4FRH9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LQSLAILGATGSIGDSTLAIIRQHPNRYRIHALTGFSRVDKLLALAMEFHPVKICTSPDNYAQLSQKVTDAGLDTIILSGDEGLIEIASDEAVDTVVAAIVGAAGLSSTLAAAGAGKRILLANKESLVMAGDLVIKTAKKHGATILPIDSEHNAIYQCLPAAIQADNTAIHHTSYGIKKLWLTASGGSFLDKSIKQMQNASVKEAVNHPNWSMGQKISIDSATMMNKGLELIEACHLFDLKEHQIQVVIHPNSVVHSLVEYVDGSFLAQLGTPDMKTPIAHALAYPERIKSGVMPLDLYQLGSLKFLAPDLDKFACLKLA...
4ZQG_3_k12
0
-4.6
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16741243
O07051
[CH2][Branch1][P][CH2][CH2][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][CH2][NH0][Branch1][=N][CH0][=Branch1][C][=OH0][OH0][C@@H1][CH2][CH2][CH2][CH2][Ring1][Branch1][H]
N[C@H](CCCCNC(=O)OC1CCCC1)C(=O)O
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2Q7G_2_k12
2
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166630262
Q59990
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Cc1[nH]c2ccccc2c1CC(=O)N[C@H](Cc1ccccc1)C(=O)N(C)c1ccccc1
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PIVQNLQGQMVHQCISPRTLNAWVKVVEEKAFSPEVIPMFSALSCGATPQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVHAGPIAPGQMREPRGSDIAGTTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYVDRFYKTLRAEQASQEVTETLLVQNANPDCKTILKALGPGATLEEMMTACQ
4QNB_1_k12
1
-7.6
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s989
P00431
[CH0][=Branch1][C][=OH0][CH0][Branch1][C][CH3][=CH0][Branch1][S][CH1][=CH1][CH0][=Branch1][C][=CH2][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH3][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring2][Ring1][Ring2][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
C=C(C=CC1=C(C)C(=O)c2ccccc2C1=O)CCC=C(C)CC
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1L0V_1_k12
1
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311
Q99640
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s1058
P08716
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8R7G_1_k12
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17472
P44797
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OCCOCCOCCOCCOCCOCCO
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7WKG_2_k12
0
-2.8
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753
Q460N3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GHMIHAISAVNRHLYEDVLEQHFRLRHDIFVEERHWETLRRPDGREVDSYDDEDTVYLLALEGRRVVGGHRLYPTTKPSMMSEVFPHLAAVRGCPSDPLIWEWSRYFVVRDRRDGALNLQLMAAVQEFCLDQGIAQVSAIMETWWLPRFHEAGFVVTPLGLPALVENAWTMAATVDIRRQTLDVLHDRIGMPSIVQQDGPRLDAVARANLC
5W8D_1_k12
0
-3.7
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s229
P03474
[CH0][Branch1][C][BrH0][=CH1][CH0][=CH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][CH0][Branch2][Ring1][Ring1][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3][=CH0][Branch1][C][CH3][NH0][Branch1][C][H][CH1][Ring2][Ring1][=B...
CC1=C([C@H](OC(C)(C)C)C(=O)O)C(c2ccc(Cl)cc2)=C2C=C(Br)C=CC2N1
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4GVM_1_k12
2
-5.4
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s48
P11309
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4MP6_2_k12
1
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867
P03459
[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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5V6Q_2_k12
0
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s719
O00214
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NCCCCCCCCNC1=C2C=CC=CC2NC2=C1CCCC2
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1UT6_2_k12
1
-10.1
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2758
P11838
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4FMX_1_k12
2
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s573
P14340
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1WDM_1_k12
1
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445395
A4J778
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6QKX_3_k12
1
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445184
O14965
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5WB7_2_k12
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s217
P0A334
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1R3J_1_k12
0
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753
P0DOX7
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OCC(O)CO
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6TCP_1_k12
0
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77896259
P25774
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5EP2_2_k12
2
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s219
P0C0Y9
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8PPZ_1_k12
1
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Q6N8N2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5QJN_1_k12
0
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s396
Q9I6J2
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2BPW_1_k12
1
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105021
P02945
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O=P(O)(O)OC[C@H]1O[C@@](CO)(OP(=O)(O)O)[C@@H](O)[C@@H]1O
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4HYV_1_k12
1
-7.8
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s582
P79800
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5TAR_1_k12
1
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753
P04584
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3VCJ_1_k12
0
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78382975
P02699
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3PXO_5_k12
1
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130215601
Q9I685
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NC1=C2NCNC2NCN1
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8CFP_1_k12
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8141
Q8N6T7
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
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6GA7_4_k12
0
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177
P02867
[CH1][=Branch1][C][=OH0][CH3]
CC=O
EdLvAvQvAvFvKvEvIvAvKvAvFvKvEvIvAvKvAvFvEvFvIvAvQvAvIvEvKd
ELAQAFKEIAKAFKEIAKAFEFIAQAIEK
5W0J_1_k12
0
-1.6
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8200
Q95M18
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6CYI_3_k12
0
-4.2
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s782
P32882
[C@@H1][Branch2][Ring2][O][CH2][OH0][P@@][=Branch1][C][=OH0][Branch2][Ring1][=Branch2][NH0][Branch2][Ring1][Ring2][CH0][=Branch1][C][=OH0][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][H][OH0][CH2][CH2][CH2][NH0][Branch1][C][H][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Br...
NCCCO[P@](=O)(NC(=O)[C@@H](N)CC(=O)O)OC[C@@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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3TLC_2_k12
1
-8.3
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176
P12497
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4CHN_1_k12
0
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753
Q97UL5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SSIVSLLGIKVLNNPAKFTDPYEFEITFECLESLKHDLEWKLTYVGSSRSLDHDQELDSILVGPVPVGVNKFVFSADPPSAELIPASELVSVTVILLSCSYDGREFVRVGYYVNNEYDEEELRENPPAKVQVDHIVRNILAEKPRVTRFNIVWDNENEGDLYPPALIRKLPFQRLVREIAQDFKTDLRFQSSAVMALQEASEAYLVALFEDTNLCAIHAKRVTIMPKDIQLARRIRGER
2HUE_1_k12
0
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25229539
P27988
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3CX9_2_k12
2
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174
Q9UKK9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5U2W_3_k12
0
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445184
P22411
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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2AJ8_3_k12
0
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176
Q94JQ3
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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6CD0_2_k12
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