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
s77
Q67333
[C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][=N][O...
NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
RdMeIaAeLaDeGcAqQvGhEcGlGlGhQlIlLlRlSlAlLlSlLlScMqIqTqGqQhPkFyTkIyTaSqIaRqAvGvRdApKqPgGdLhLaRlQlHsLlTlAlVvKvAlAsTcEvIqCfGvAwTdVwEdGqAsEdLrGsSgQrRmLiLiFiRgPgGhThVgRaGaGeDeYeReFgAeIsGwSlAvGySeCqTvLrVsLvQsTrVhLvPsAsLvWlFaAhDpGfPkShRkVyEkVySwGyGaTaDpNdPqSpAgPqPhAqDvFqIcRaRaVaLvEqPvLvLlAvKlIqGqIwHhQkQhTkTdLwLpRaHhGqFhYpPnAg...
RMIALDGAQGEGGGQILRSALSLSMITGQPFTITSIRAGRAKPGLLRQHLTAVKAATEICGATVEGAELGSQRLLFRPGTVRGGDYRFAIGSAGSCTLVLQTVLPALWFADGPSRVEVSGGTDNPSAPPADFIRRVLEPLLAKIGIHQQTTLLRHGFYPAGGGVVATEVSPVASFNTLQLGERGNIVQMRGEVLLAGVPRHVAEREIATLAGSFSLHEQNIHNLPRDQGPGNTVSLEVESENITERFFVVGEKRVSAEVVAAQLVKEVKRYLASTAAVGEYLADQLVLPMALAGAGEFTVAHPSSNLLTNIAVVERFLPV...
3TV1_3_k12
1
-9.4
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753
P9WFV7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AYRIVSETGDKITVELTLANKNTHYVWNGWCFDIKNITFETTGKVLSIKYADGGEPVYNVNGNLVTIDLTWRGIFHLNTTVKIIIEIQKSGDNPYPHNFKIHYLRGESIIYPTIGELPASWKPGNFTLSDLIADPKSYYDPHVKPHQNGFIMYNPPHPTQIIIGLADIDYPLNLASSARMWVPNKYFAMGLALAYEWFKVNPNFLMALAAKENWGTAVTKDPAFKGYKVIIDEEEYYWPVQIDHPDGIFQVESGNFNQIKAYYPDIFPDTADHDDYMKVSLDPNDTAWITSPIVAAVSLTMERELLYAAVGDKYNEFLRL...
5XSX_2_k12
0
-2.9
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s934
P24941
[CH0][Branch1][Ring1][OH0][H][=CH1][CH2][NH0][Branch1][C][H][CH0][=CH0][Ring1][=Branch2][CH0][Branch2][Ring1][=Branch1][CH1][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][=CH1][Ring1][O][=CH0][NH0][Ring1][S][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H]...
NC1NC=CC(c2c3c(n4c2C=CNC4N)NCC=C3O)N1
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3BHV_2_k12
1
-9.1
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971
P0A9B5
[CH0][=Branch1][C][=OH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)C(=O)O
LdPlYqLaLfAlWdDdSqNcIlFqDpFvTlTqYfGfLeFeSeSqDaKeIaIeFdNaNeNqIeTaVeTeTgRaNeMyYeSySaSeDeIyTeLdRaSyDyNdNpRrPvGdDpYfTrIyKeAyDqNeIyIeVhKqNhGySeFyIeFyGhGaNlNgKeVyVeVhNeNgLeMyYeTyKaNaGeIyTyFyNpGhNaNnNyReLyEeSyNnStLeLyFeSyDaGyTeIySaLdSaGeKnDyEeIyVeAyNeAeLyFeCyDaTeLyDyIpRaNhGySeSdNyLeVyTeIyNnEaFeAyYeFyNlKeLyNeIqWaTyDdKeMyVeLyKe...
LPYLLAWDSNIFDFTTYGLFSSDKIIFNNNITVTTRNMYSSSDITLRSDNNRPGDYTIKADNIIVKNGSFIFGGNNKVVVNNLMYTKNGITFNGNNNRLESNSLLFSDGTISLSGKDEIVANALFCDTLDIRNGSSNLVTINEFAYFNKLNIWTDKMVLKSNSKLFGGDIEIRNDGILSADVGTVVYANNLDIIGSSATIDAPDTVLYCNNLKIDGEVKLNVKKIVCSGTITISNLNSGTNIRVSDKIECRSIPQNIPSGIRNLFVQNPNVNFQIPYPTIPAIIEEIKKNTFPTNWIRLDNIVEDKKDINGANYYSLVST...
6N2C_4_k12
0
-2.8
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s680
Q9Z2X8
[OH0][=CH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH0][=CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][Ring1][#Branch1][CH3][CH2][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][#Branch1]
CC1NNC=C1NC(=O)Cc1cccc(Cl)c1
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSpEvDqMqLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgAqGdNpVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrShPgSdGdViYgQiCwAgMqRfPnNlFrTwItKqGdSdFhLdNpGrSsCfGqStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GDK_2_k12
1
-7.1
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89847
P86325
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][CH3][=CH1][CH1][=CH0][Branch1][=N][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][S]
COC(=O)c1ccc(S(N)(=O)=O)cc1
MdEqMvEvKvEvFlEvQvIcDvKvSvGvScWlAvAvIlYvQvDvIlRvHvEpAaSdDdFaPdSqRvVlAcKpLdPpKvNnKpNvRqNaRpYdRpDpVfSaPfFhDvHvSfRaIqKfLqHpQdEpDpNrDrYdIhNrAwSgLwIqKqMdEvEvAlQrRfSiYaIiLfThQaGaPgLaPpNvTcVlGlHvFvWvEsMsVcWvEvQlKqSfRqGeVeVeMeLeNeRdVcMdEaKpGrSdLgKlChAdQpYsWaPdQpKdEqEpKdEwMdIaFdEpDvTqNqLkKiLkTgLwIdSdEwDdIdKdSdYqYwTiVkRtQwLmEwLi...
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGD
7GSG_2_k12
0
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s541
P17707
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5284648
Q6DN04
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3L5R_1_k12
1
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s598
P45703
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C=Cc1c(C)c2cc3[nH+]c(c4c5[nH]c(cc6[nH+]c(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)C(CCC(=O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C3C
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5GTH_10_k12
1
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174
P08637
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PXZ_2_k12
0
-2.1
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s21
Q53U08
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5Z8A_2_k12
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445184
Q9SXA6
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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3SNG_2_k12
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8117
P11387
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4QHX_2_k12
0
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12000813
P9WKE1
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3BWR_2_k12
2
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439680
Q9Y251
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OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
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1TEI_2_k12
2
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8182
Q7NDN8
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4HFE_5_k12
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46285239
P30822
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8HUF_2_k12
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176
P30405
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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2PMA_1_k12
0
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753
P0C0Y7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2HH1_4_k12
0
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s745
Q96IY4
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LPRPIRNLEVKFTKIFINNEWHESKSGKKFATCNPSTREQICEVEEGDKPDVDKAVEAAQVAFQRGSPWRRLDALSRGRLLHQLADLVERDRATLAALETMDTGKPFLHAFFIDLEGCIRTLRYFAGWADKIQGKTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLVWKLAPALCCGNTMVLKPAEQTPLTALYLGSLIKEAGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVKEAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYSEFVRRSVEYAK...
7QK9_3_k12
1
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s73
J4VWM7
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TSYQCRVAVVGAGLGGLSAAIGITLAGHKVTILEQAPQLGEVGAGIQIPPNSSRILRQWGLLPALEEVSVRPLDSVLRSYRDGKVLSRINLVPGYEERFGAPYYHIHRADFHRILVDKARALGVEILLGKSVRTIDFNAPSLTMADGSVYNDADVIIGADGLKSVCREQMLGHPDPPHFTGDLAYRIIVKAEDMKKHDSLRELVEHPSINHWMGPNSHVVCYLLKGGGLYNIVLACPDDLPELVNTAKADLKEMRERFEGWDPRLTLLLSLVQETSKWRLQNSEEMDKWSHESGKFVLMGDACHATLPYLAQGAAIAVED...
8GSM_1_k12
1
-10.7
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174
P95125
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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174
Q9KQH9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8R0I_4_k12
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s894
P25924
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1YNQ_3_k12
1
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s630
P36888
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6JQR_2_k12
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s134
O29428
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6J2O_1_k12
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927170
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SMSVKKPKRDDSKDLALCSMILTEMETHEDAWPFLLPVNLKLVPGYKKVIKKPMDFSTIREKLSSGQYPNLETFALDVRLVFDNCETFNEDDSDIGRAGHNMRKYFEKKWTDTFK
5PGK_1_k12
0
-2.8
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8117
Q96CD2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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QVQLVQSGPEVKKPGTSVKVSCKASGFTFTTSAVQWVRQARGQRLEWIGWIVVGSGNTNYAQKFQERVTITRDMSTTTAYMELSSLRSEDTAVYFCAAPHCNSTSCYDAFDIWGQGTMVTVSSASTKGPSVFPLAPSSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKDIQMTQSPGTLSLSPGEGATLSCRASQSVSSSYLAWYQQKPGQAPRLLIYGASSGATGIPDRFSGSGSGTDFTLTISRLEPEDFAVYYCQQYGSSPYTFGQ...
7ORB_2_k12
0
-3.1
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5746306
A0QLL2
[CH1][=CH1][CH1][=CH1][CH0][=Branch1][C][=OH0][C@H1][Branch1][C][CH3][CH2][C@H1][Branch1][C][CH3][C@H1][Branch2][Ring1][=Branch1][OH0][C@@H1][OH0][C@H1][Branch1][C][CH3][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][C@H1][Ring1][#Branch2][OH0][H][C@@H1][Branch1][C][CH3][CH1][=CH1][CH0][=Branch1][C][=OH0][OH0...
CC[C@H]1OC(=O)C=C[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)C=CC=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
EdPaRaAeYdPdFqNdDdVqHlGdLqTdLdArGpRvYlGvEvLcQvEpTpEpPqVwStRwVhRaPaPpYwGfEdEiAfWiLeVhTfRaYlEvDvVlRqAcVqLlGaDpGlRqFwVaRqGqPcSvMvTvRgDgEfPrRaThRdPdEdMdVdKdGdGdLlLrSnMdDdPpPpEvHsSvRvLlRlRvLlVlVcKvAlFvTdAlRvRlAlEvSvLcRlPvRvAlRlEvIvAqHvEvLlVvDvQvMvAvAvTvGpQaPfAdDwLcVlAvMsFpAlRqQqLsPfVqRlVsIlCcEvLqLqGvVpPpSpAvDcHsDvRlFsTsRvWl...
EPRAYPFNDVHGLTLAGRYGELQETEPVSRVRPPYGEEAWLVTRYEDVRAVLGDGRFVRGPSMTRDEPRTRPEMVKGGLLSMDPPEHSRLRRLVVKAFTARRAESLRPRAREIAHELVDQMAATGQPADLVAMFARQLPVRVICELLGVPSADHDRFTRWSGAFLSTAEVTAEEMQEAAEQAYAYMGDLIDRRRKEPTDDLVSALVQARDQQDSLSEQELLDLAIGLLVAGYESTTTQIADFVYLLMTRPELRRQLLDRPELIPSAVEELTRWVPLGVGTAAPRYAVEDVTLRGVTIRAGEPVLASTGAANRDQAQFPDA...
3ZSN_3_k12
1
-8.8
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176
P02185
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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14568206
P00760
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4YKX_2_k12
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965692
P01857
[CH0][=Branch1][C][=OH0][Branch1][=N][NH0][Branch1][C][H][CH2][C@@H1][CH2][CH2][CH2][OH0][Ring1][Branch1][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][#Branch1]
Cc1ccc(CC(=O)NC[C@@H]2CCCO2)cc1
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5RW3_2_k12
2
-5.7
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445184
P05803
[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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1NMB_3_k12
0
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679
P79958
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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4Z41_2_k12
0
-1.7
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5288834
Q95460
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C[C@H](O)CC(C)(C)O
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28819176
P32882
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5S4L_1_k12
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753
P01857
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6TJC_1_k12
0
-2.7
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s735
P15145
[C@@H1][Branch2][Ring1][Ring1][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH1][=CH1][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH3][Branch1][#Branch1][OH0][CH0][=Branch1][C][=OH0][CH3][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][H]
CCCCCCC=CCC=CCC(=O)OC[C@@H](CO[P@](=O)(O)OC[C@H](O)CO)OC(C)=O
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4I7Z_1_k12
2
-5.7
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s53
P08536
[C@@H1][Branch2][Ring1][=Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][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][C...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)OS(O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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1JEE_3_k12
1
-8.1
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62551
P0DJU1
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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4NLP_2_k12
0
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446996
P49942
[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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5JM1_1_k12
2
-5.2
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679
P33371
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7ZWT_3_k12
0
-1.6
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444205
B2ZRS9
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6ZWE_3_k12
0
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753
Q5L9Q6
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OCC(O)CO
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3WB9_1_k12
0
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6FX6_1_k12
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8200
P15500
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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3AOT_2_k12
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753
P05154
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3DY0_3_k12
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s76
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GMLVRTLSALECTKVLTANRVGRLACAKDGQPYVVPLYYAYSDAHLYAFSMPGKKIEWMRANPRVSVQVDEHGQGRGWKSVVVDGRYEELPDLIGHKLQRDHAWSVLSKHTDWWEAPHVFFRILIEQVSGREASEMLVRTLSALECTKVLTANRVGRLACAKDGQPYVVPLYYAYSDAHLYAFSMPGKKIEWMRANPRVSVQVDEHGQGRGWKSVVVDGRYEELPDLIGHKLQRDHAWSVLSKHTDWWEPGALSAPHVFFRILIEQVSGREAS
2HQ9_1_k12
1
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90655273
P9WPA7
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OS(O)(O)CCN1CCOCC1
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MEDEIRKAAEILAKSKHAVVFTGAGISAEGLWRKYDPEEVASISGFKRNPRAFWEFSMEMKDKLFAEPNPAHYAIAELERMGIVKAVITQNIDMLHQRAGSRRVLELHGSMDKLDCLDCHETYDWSEFVEDFNKGEIPRCRKCGSYYVKPRVVLFGEPLPQRTLFEAIEEAKHCDAFMVVGSSLVVYPAAELPYIAKKAGAKMIIVNAEPTMADPIFDVKIIGKAGEVLPKIVEEVKRLRSERHKKLMFKT
1MA3_1_k12
0
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753
P19139
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GRLYINRVFHISAERMFELLFTSSHFMQRFANSRNIIDVVSTPWTVESGGNQLRTMTYTIVLSNPLTGKYTAATEKQTLYKESREAQFYLVDSEVLTHDVPYHDYFYTLNRYCIVRSAKQRCRLRVSTDLKYRKQPWGLIKSLIEKNSWSSLESYFKKLESDLLMEESVLSQSIEDA
7AZN_3_k12
0
-3.4
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100966600
O00214
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CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H](C)C(=O)O)[C@H]1O
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5VWG_1_k12
2
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259994
P47811
[C@@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@@H](O)CO
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3OSI_1_k12
0
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445184
P03951
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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8SGB_1_k12
0
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5255123
P59071
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7Z1S_1_k12
2
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174
P43873
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6OI8_2_k12
0
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s629
P29460
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O)CN2
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4GSP_1_k12
1
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8117
Q5J1R4
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7B4C_3_k12
0
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s726
P55245
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8HV6_1_k12
2
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s748
P16083
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CCOCC1NC2=C(N)NC3C=CC=CC3=C2N1
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5LBU_1_k12
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s232
Q8ISF8
[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](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
KdPfSeIeVeIeLeGaAcGeYlGlGrIlVlAlAqLlGlLlQqKvRpLdNdYaNpElAyDhIyTeLyVeNdKqNdDqYkHyYfIqTlTvEcLlHlQqPlAlAlGpTnMdHdHrDvQlAgRiVgGgIsKpElLlIdDdEcKrKrIyKpFyVdKhDfTaVwVdAaIcQcQqKkVtTdLtQpNvGgEiLdHgYgDpYfLyVeVyGdLpGaSwEdPdEdTpFvGpIaEaGcLcRvEpHqAaFaSeIrNdSdIsNvSrVsRnIcIsRnQvHlIlElYvQlFlAlKcFcAvAvEpPvEvRpTlDlYsLqTeIeVeVeGeGaAlGeFl...
KPSIVILGAGYGGIVAALGLQKRLNYNEADITLVNKNDYHYITTELHQPAAGTMHHDQARVGIKELIDEKKIKFVKDTVVAIQQKVTLQNGELHYDYLVVGLGSEPETFGIEGLREHAFSINSINSVRIIRQHIEYQFAKFAAEPERTDYLTIVVGGAGFTGIEFVGELADRMPELCAEYDVDPKLVRIINVEAAPTVLPGFDPALVNYAMDVLGGKGVEFKIGTPIKRCTPEGVVIEVDGEEEEIKAATVVWTGGVRGNSIVEKSGFETMRGRIKVDPYLRAPGHENIFIVGDCALIINEENNRPYPPTAQIAIQHGEN...
5KMR_2_k12
1
-9.4
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81462
P9WPZ9
[C@][Branch1][N][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCCN(CCO)C(CO)(CO)CO
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ATKVAVAGASGYAGGEILRLLLGHPAYADGRLRIGALTAATSAGSTLGEHHPHLTPLAHRVVEPTEAAVLGGHDAVFLALPHGHSAVLAQQLSPETLIIDCGADFRLTDAAVWERFYGSSHAGSWPYGLPELPGARDQLRGTRRIAVPGCYPTAALLALFPALAADLIEPAVTVVAVSGTSGAGRAATTDLLGAEVIGSARAYNIAGVHRHTPEIAQGLRAVTDRDVSVSFTPVLIPASRGILATCTARTRSPLSQLRAAYEKAYHAEPFIYLMPEGQLPRTGAVIGSNAAHIAVAVDEDAQTFVAIAAIDNLVKGTAGA...
7NNR_1_k12
0
-3.7
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s935
P9WPP7
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1YRY_1_k12
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64960
P9WPA7
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1QI2_1_k12
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s206
P42556
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5JDC_1_k12
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s140
P23292
[CH0][Branch2][Ring1][Ring1][CH2][OH0][CH0][=CH1][NH0][Branch1][C][H][CH1][Branch1][Ring1][OH0][CH3][CH1][=CH0][Ring1][=Branch2][CH3][=CH0][Branch1][S][CH1][CH1][=CH1][NH0][Branch1][C][H][NH0][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH3][NH0][Branch1][C][H][CH2][CH1][=CH1][Ring2][Ring1][N]
COC1C=C(C)C(OCC2=C(C3C=CNN3C(C)C)NCC=C2)=CN1
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VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYRVLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSHGSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKLLSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
5U3I_1_k12
1
-7.2
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9347
P11838
[CH2][Branch2][Ring2][Branch2][CH2][CH0][=Branch2][Ring2][C][=CH1][CH2][CH2][CH0][=Branch2][Ring1][#Branch2][=CH1][CH2][CH0][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Ring1][N][=OH0][CH3][CH3][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branc...
COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C(C)C1=O
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ALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPLAKGGLWQIITICATGAFVSWALREVEICRKLGIGYHIPFAFAFAILAYLTLVLFRPVMMGAWGYAFPYGIWTHLDWVSNTGYTYGNFHYNPAHMIAISFFFTNALALALHGALVLSAANPEKGKLMRTPDHEDTFFRDLVGYSIGTLGIHRLGLLLSLSAVFFSALCMIITGTIWFDQWVDWWQWWVKLPWWANIPGGINAEYQNIFSQVQVRGPADLGMTEDVNLANRSGVGPFSTLLG...
1JH0_3_k12
1
-7.2
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8200
Q5R5H1
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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EGTFLFTSESVGEGHPDKICDQISDAVLDAHLQQDPDAKVACETVAKTGMILLAGEITSRAAVDYQKVVREAVKHIGYDDSSKGFDYKTCNVLVALEQQSPDIAQGVHLDRNEEDIGAGDQGLMFGYATDETEECMPLTIVLAHKLNAKLAELRRNGTLPWLRPDSKTQVTVQYMQDRGAVLPIRVHTIVISVQHDEEVCLDEMRDALKEKVIKAVVPAKYLDEDTIYHLQPSGRFVIGGPQGDAGLTGRKIIVDTYGGWGAHGGGAFSGKDYTKVDRSAAYAARWVAKSLVKGGLCRRVLVQVSYAIGVSHPLSISIFH...
5A1I_2_k12
0
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MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYYNEAAGNKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNWAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLLISKIREEYPDRIMNTFSVVPSPKVSDTVVEPYNATLSVHQLVENTDETYCIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQLNADLRKLAVNMVPFPRLHFFMPGFAPLTSRGSQQYRALTVPELTQQMFDAKNMMAACDPRHGRYLTVAAVFRGR...
4ZOL_1_k12
1
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446875
P08709
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][N]
O[C@H]1[C@H](O)COC[C@@H]1O
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4YLQ_3_k12
0
-3.3
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s828
P00489
[NH0][Branch1][C][H][CH2][CH2][CH0][=CH0][Ring1][=Branch1][CH2][CH0][=Branch1][C][=OH0][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][=Branch2]
O=C1CC2=C(C=C1O)CCN2
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SLISALVRAHVDSNPAMTSLDYSRFQANPDYQMSGDDTQHIQQFYDLLTGSMEIIRGWAEKIPGFADLPKADQDLLFESAFLELFVLRLAYRSNPVEGKLIFCNGVVLHRLQCVRGFGEWIDSIVEFSSNLQNMNIDISAFSCIAALAMVTERHGLKEPKRVEELQNKIVNCLKDHVTFNNGGLNRPNYLSKLLGKLPELRTLCTQGLQRIFYLKLEDLVPPPAIIDKLFLDTLPF
6DDA_1_k12
0
-4.6
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15600
Q96PH1
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
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5O0T_3_k12
0
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s871
A4IQF5
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CN1CN([C@@H]2O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(O)O)[C@@H](O)[C@H]2O)C2NC(N)NC(O)=C21
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4N48_2_k12
1
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446996
A7LXT7
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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5OYE_3_k12
0
-4.4
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11160307
Q59990
[CH0][Branch1][N][CH0][Branch1][Branch2][NH0][CH1][=CH1][CH1][=CH1][Ring1][Branch1][=OH0][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Ring1][P][OH0][H]
O=C(c1c(O)cc(O)cc1O)n1cccc1
QdPdMpEdEdEwEdVkEdTkFdAfFfQdAvElIvAlQvLlMlSvLcIlIlNpTdFdYdSpNpKlElIlFlLvRlElLvIlSvNvSlSlDvAqLqDvKvIlRvYvEvScLvTvDpPvScKqLcDvSlGhKdEaLfHaIwNeLwIePfNeKvQvDqRqTkLiTkIiVwDtTqGgIqGwMdTaKpAcDcLcIvNdNvLvGgThIdAdKdSpGlTsKvAvFvMvEvAvLvQvAvGpAdDdIpSsMcIsGvQvFsGvVpGsFnYsSsAlYsLnVwAaEqKkVkTkVkIwTfKdHhNpDpDhEaQiYkAiWwEiSdSsArGpGtSm...
QPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKEL
3EKO_1_k12
2
-6.9
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174
P11309
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
LdCfGfRdVwFdKaVaGfEfPkTwYkSdCaRpDvCwAfVpDdPpTlCaVtLaChMpEvCfFcLvGqSwIpHrRvDvHgRrYmRdMiTdTtSdGrGtGgGdFtChDqCqGpDpTpEvAgWtKnEdGtPsYhCgQpKvHpEd
LCGRVFKVGEPTYSCRDCAVDPTCVLCMECFLGSIHRDHRYRMTTSGGGGFCDCGDTEAWKEGPYCQKHE
5TDB_1_k12
0
-2.1
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0,0]
s692
P27707
[CH0][=CH0][Branch1][P][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][CH1][=CH0][Ring1][Branch2][NH0][Ring1][O][H][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Ring2][Ring1][C][=OH0]
COc1cccc2[nH]c3c(c12)NCNC3=O
QdGqLpMdQaFaTdLdPdVpRvLcCnKvEqIlElLdFlHqFdDqIpGdPdFpEpNvMcWlPlGsIvFlVsYnMlVlHcRvSqClGhTsSpClFfEdLpEqKlLsCsRqFlIlMvSvVqKqKvNqYaRdRpVaPlYaHlNhWqKsHlAlVsTqVlAlHsCnMlYsAnIlLcQvNlNvHvTvLlFdTdDsLlElRsKnGlLlLsIlAlCsLnCqHlDqLgDnHpRpGlFaSdNpSvYlLcQvKlFvDvHpPpLlAcAvLvYpSvTpSlTsMrElQvHvHsFlSvQvTsVvSvIsLcQpLpEvGsHnNvIrFcSvTpLpSpSp...
QGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEET
5SKB_1_k12
1
-7.1
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P00442
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7KZ1_1_k12
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176
Q6FLB1
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CC(=O)O
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3PJP_1_k12
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7058173
P16083
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CN(CC(=O)O)C(N)=[NH2+]
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1U6R_1_k12
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Q06830
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7KIE_1_k12
0
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753
Q6GIK1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3RTB_2_k12
0
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79025
O88689
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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2E2O_1_k12
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176
P46429
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3UFP_2_k12
0
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174
O34779
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SNAVGTGGDKAYCVVVDGMGGMIRGDEAAQRALSASVGVLDAGGSPLDAVLAAQAAVHRWASQGGILGRTGATMAVAAVNLRDGTLEWASVGDCRVYLFKGGRLSRLSLDHNVSSEMVLLGRGPVPGPAGEMITSFIGIENLTEISTSEAPLPLEAGEGVLVVSDLHEDRIAMALSRGSDARGILQEVEAQGRPYQDNATLALVILSNAVGTGGDKAYCVVVDGMGGMIRGDEAAQRALSASVGVLDAGGSPLDAVLAAQAAVHRWASQGGILGRTGATMAVAAVNLRDGTLEWASVGDCRVYLFKGGRLSRLSLDHNVS...
3RNR_1_k12
0
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174
O58456
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
DdRfRaAaLaReIeGaVeNqGwLaPaPpSfLqElPlIlNsGrIpSdNlThGrPfRqIpInNvQqIqFfDdAfLqIkRaRqDpYqFcApDpGnAhKqGfNaNhIrKdLiVgPgAdLqAfEpSdFkEdRaIpDdDqKwSkIiRkFtKfLgRdQfGdVfKaFkHpNvGgAdEtMdTwAlEvDqVvAqFvTlFlSaSlEvRcLaWpGpDpEvAnIcKvTqVsPvNlGrRnNlFqSdPfNqWwDdErPkVdVdEdDdKrYgTmViVmLtRtThKpTaPgSfYpLcIvEvKlYcLrGnSfWsLsGgPtIgVaPdKvEpYvYcKvSv...
DRRALRIGVNGLPPSLEPINGISNTGPRIINQIFDALIRRDYFADGAKGNNIKLVPALAESFERIDDKSIRFKLRQGVKFHNGAEMTAEDVAFTFSSERLWGDEAIKTVPNGRNFSPNWDEPVVEDKYTVVLRTKTPSYLIEKYLGSWLGPIVPKEYYKSLGAVAFGNKPIGTGPYKFRELVANDHVTLEANDGYWGDKPTASTITYQVVAEPATRVAGLISGEYDIITTLTPDDMALVDGYSDLETRGTLIENLHMFTFNMNQPIFQNKTLRRALALAVNRPLIVEALWKNKASIPNGFNFPHYGATYDPKRKPMEFNL...
8CAW_1_k12
0
-2.4
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445395
Q50LF0
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][#Branch2][NH0][Branch2][Ring1][=N][CH2][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][H][OH0][H][OH0][H][CH0][=CH1][CH0][Bran...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
MdSfKfPwQaRfLaSdAcEvQqSfSvRlAaRpIfNdRpEvEaAkLaSwLeTeVeDpGrAdKiLwSiAaFtRqGqDqTfVlAqSlArLcLsAnNrGrVhRqRwAfGfNaSaLqYpLpDrRaPtRfGgIfFfAfAqGdVlElEtPqNaAwLwVkTfVkSaAfRlHeEpQqDgIhDiErSgMrLhPhAsTnTaVqPgVdTaEhDhLiNyAiTyLgLdShGqLdGiVdLdDtPpTdKdDhPnAfYaYfDfHeVdHeVdHeTfDlVeLeVeVeGaAqGaPlAlGsLlAlAlAlRlEqAlSlRvSlGlAgRqVyMeLyLeDeEqRh...
MSKPQRLSAEQSSRARINREEALSLTVDGAKLSAFRGDTVASALLANGVRRAGNSLYLDRPRGIFAAGVEEPNALVTVSARHEQDIDESMLPATTVPVTEDLNATLLSGLGVLDPTKDPAYYDHVHVHTDVLVVGAGPAGLAAAREASRSGARVMLLDERAEAGGTLLDTAGEQIDGMDSSAWIEQVTSELAEAEETTHLQRTTVFGSYDANYLIAAQRRTVHLDGPSGPGVSRERIWHIRAKQVVLATGAHERPIVFENNDRPGIMLAGAVRSYLNRYGVRAGARIAVATTNDSAYELVRELAATGGVVAVIDARSSIS...
2GAG_4_k12
1
-8.2
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753
P37063
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
EdTdSdAvVlQlQvKlLlAvAvLlEcKvSvSvGqGwRdLkGwVkAwLkIaDaTvAvDpNrTdQiVdLiYhRqGqDaEdRkFfPqMcCfSlTvSlKlVlMlAlAlAlAlVqLlKqQvScEvTvQvKvQcLqLqNvQdPwVdEaIaKaPpAvDlLaVdNdYfNaPvIpAsEvKvHaVhNrGhTtMdTgLlAvErLlSsAlAcAcLfQaYvSvDgNqTsAsMsNvKvLsIqAvQvLlGvGhPqGvGsVsTvAvFlAcRvAvIlGpDlEpTfFaRgLaDdRdTgEpPpTvLsNqTqAgIaPpGpDdPsRhDnTiTgTgPnRnAs...
ETSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEG
7Q0Z_1_k12
0
-2.4
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439352
Q9KEI9
[C@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][SH0][H]
O[C@H](CS)[C@@H](O)CS
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4N9E_2_k12
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8076
Q2G506
[CH2][Branch1][Ring2][OH0][CH2][CH3][CH2][OH0][H]
CCOCCO
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6G3W_4_k12
0
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s149
P18031
[CH1][Branch1][Ring1][CH2][CH3][CH1][=CH0][Branch1][C][CH3][NH0][Branch1][C][H][NH0][Ring1][=Branch2][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=Branch2]
CCC1C=C(C)NN1c1ccc(N)cc1
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8G69_1_k12
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444205
P17119
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3C5J_1_k12
0
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s45
O60885
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Cc1sc2c(c1C)[C@@H](c1ccc(Cl)cc1)N[C@@H](CC(=O)NC1NNCS1)[C@H]1NNC(C)N21
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7RMD_1_k12
1
-9.1
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753
P30376
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7LG2_1_k12
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439284
C3LWT7
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O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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5HJ5_1_k12
0
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753
Q09472
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5LKZ_1_k12
0
-2.9
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