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
s61
A0JUZ7
[CH0][Branch2][Ring1][#Branch1][CH0][=CH0][Branch1][C][CH3][CH0][=CH0][Branch1][Branch2][CH0][Branch1][C][FH0][=CH1][Ring1][Branch2][OH0][CH2][CH2][CH2][Ring1][=Branch2][=CH0][C@@H1][Branch2][Ring1][#C][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH0][Ring2][Ring1][Ring2][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0...
CC1=C([C@H](OC(C)(C)C)C(=O)O)C(c2cc(F)c3c(c2C)CCCO3)=C2CN(C[C@H]3C[C@H]3c3ccccc3)CC[C@@H]2N1
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SSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIVIESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGGYSAGERIVDIIATDI
6NCJ_2_k12
2
-6.7
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s645
P47811
[CH0][Branch2][Ring2][=Branch1][CH2][NH0][Branch2][Ring1][S][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH2][Ring1][#C][H][=CH1][CH1][=CH0][Branch2][Ring2][=Branch1][CH0][=Branch1][C][=OH0][NH...
NC1=C(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)NC3CCCCC3)cc2)CNN1c1ccccc1
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6Y4W_2_k12
1
-12.2
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17472
P02699
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
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2J0R_2_k12
0
-3.9
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22253
Q04660
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445318
P18031
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2CNE_2_k12
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867
P0A387
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753
P36911
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4HHV_1_k12
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s632
Q6RUV5
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CC1=CC(NC(=O)NCC[C@](O)(c2ccc(C)o2)C(F)(F)F)NO1
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5QQE_2_k12
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19
P15047
[CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][CH1][=CH0][Ring1][#Branch2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)c1cccc(O)c1O
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GLDFHGQTVWVTGAGKGIGYATALAFVEAGANVTGFDLAFDGEGYPFATEMLDVADADQVRDVCARLLNDIERLDVLVNAAGILRMGATDQLSAEDWQQTFAVNVGGAFNLFQQTMAQFRRQRGGAIVTVASDAAHTPRIGMSAYGASKAALKSLALTVGLELAGSGVRCNLVSPGSGIPLGKIARPQEIANTILFLASSHASHITLQDIVVDGGSTLGA
8U9A_1_k12
2
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439709
P51449
[C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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4B9N_2_k12
2
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965
Q06365
[CH2][Branch1][=N][CH2][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC=CCCCCCCCC(=O)O
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EFEGRWRVIPHDVLPDWLKDNDFLLHGHRPPMPSFRACFKSIFRIHTETGNIWTHLLGCVFFLCLGIFYMFRPNISFVAPLQEKVVFGLFFLGAILCLSFSWLFHTVYCHSEGVSRLFSKLDYSGIALLIMGSFVPWLYYSFYCNPQPCFIYLIVICVLGIAAIIVSQWDMFATPQYRGVRAGVFLGLGLSGIIPTLHYVISEGFLKAATIGQIGWLMLMASLYITGAALYAARIPERFFPGKCDIWFHSHQLFHIFVVAGAFVHFHGVSNLQEFRFMIGGGCSEE
6KS1_2_k12
1
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445184
P0DTC1
[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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5SZR_1_k12
0
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5288834
P11838
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CC(C)(C)O
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6BR3_1_k12
0
-3.5
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444205
P60016
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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RPPNIVLIFADDLGYGDLGCYGHPSSTTPNLDQLAAGGLRFTDFYVPVSLTPSRAALLTGRLPVRMGMYPGVLVPSSRGGLPLEEVTVAEVLAARGYLTGMAGKWHLGVGPEGAFLPPHQGFHRFLGIPYSHDQGPCQNLTCFPPATPCDGGCDQGLVPIPLLANLSVEAQPPWLPGLEARYMAFAHDLMADAQREDRPFFLYYASHHTHYPQFSGQSFAERSGRGPFGDSLMELDAAVGTLMTAIGDLGLLEETLVIFTADNGPETMRMSRGGCSGLLRCGKGTTYEGGVREPALAFWPGHIAPGVTHELASSLDLLPT...
1E33_1_k12
0
-3.7
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6346797
Q9Y697
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Branch2][C@@H1][CH2][CH2][CH2][CH2][Ring1][Branch1][=N+1][Branch1][C][H][H]
NC(=[NH2+])C1CCCC1
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TLVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHISGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWISSGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGYVRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGPGGAANNVFTNEFYLNLLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQDKFFKDFSKAFEKLLEDGITFPKDAPSPFIFKTLEEQGL
2RBU_1_k12
0
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s593
P02566
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][R...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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MEHEKDPGWQYLRRTREQVLEDQSKPYDSKKNVWIPDPEEGYLAGEITATKGDQVTIVTARGNEVTLKKELVQEMNPPKFEKTEDMSNLSFLNDASVLHNLRSRYAAMLIYTYSGLFCVVINPYKRLPIYTDSCARMFMGKRKTEMPPHLFAVSDEAYRNMLQDHENQSMLITGESGAGKTENTKKVICYFAAVGASKVTLEDQIVQTNPVLEAFGNAKTVRNNNSSRFGKFIRIHFNKHGRLASCDIEHYLLEKSRVIRQAPGERCYHIFYQIYSDFRPELKKELLLDLPIKDYWFVAQAELIIDGIDDVEEFQLTDEA...
6QDJ_5_k12
1
-9.5
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90655273
P09211
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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4PGT_2_k12
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8200
P49419
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5JCA_3_k12
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s11
Q04957
[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
TdPaVeTeVeIeGaLlGdLlMqGsQvAlLlAlGvAlFlLlGvAvGpHhPaTyTeVyWdNyRpTpApAvKsEpPpLsVvAvRrGrAyKdSyAdGdSaVlAlErArVlAqAgSdPlLhVyVeVyCeVhSaDaYvDvAvVvHcAvLrLpDvPpLdDdGlTqAsLaQaGnRgTeLyVeNyLaThSaGdTaSlAvQsAqRvEvRvAcAvWvAqDvGsRsGnAyDfYyLkDyGkAyIwLdAdGgPsAvAcIfGqTeAqDpAtVaViLeLiSeGaPdRvSvArFdDvPvHcAvSvAsLqGcGsLrGhAvGnTyTdYyLdGyAhDrHn...
TPVTVIGLGLMGQALAGAFLGAGHPTTVWNRTAAKEPLVARGAKSAGSVAEAVAASPLVVVCVSDYDAVHALLDPLDGTALQGRTLVNLTSGTSAQARERAAWADGRGADYLDGAILAGPAAIGTADAVVLLSGPRSAFDPHASALGGLGAGTTYLGADHGLASLYDAAGLVMMWSILNGFLQGAALLGTAGVDATTFAPFITQGIGTVADWLPGYARQIDDGAYPADDAAIDTHLATMEHLIHESEFLGVNAELPRFIKALADRAVADGHGGSGYPALIEQFRTHMRNQQAEHTPVTVIGLGLMGQALAGAFLGAGHPT...
3ZHB_1_k12
1
-8
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s457
P0A017
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][Ring1][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][Branch1][NH0][CH2][CH0][Branch1][O][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][OH0][H][=CH...
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]3OP(=O)(O)O)C2NCN1
TdLeSeIeLeVaAeHaDeLpQqRqVfIgGaFaEpNlQhLgPqWdHqLaPvNvDsLvKvHvVvKcKvLpSfTqGqHeTeLeVeMeGeRpKsTnFcEvSsIvGpKdPdLdPpNrRhRaNyVeVyLeTdScDdTpSpFdNdVdEpGrVyDhVyIdHdSdIpEvDvIvYvQvLdPdGdHyVyFyIhFhGdGdQqTvLsFlEvEvMpIvDvKpVgDfDkMyYwIyTkVyIqEhGdKdFgRdGhDdTgFgFrPdPdYdTdFcEvDqWwEdVfApSdSkVaEwGdKdLdDdEpKrNgThItPtHiTiFiLtHiLiIgRgKd
TLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFESIGKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIFGGQTLFEEMIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHTFLHLIRK
3SRU_2_k12
1
-11.8
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[0,0,0,0,0,0,1,1,0,0,0,0,0,0,1,1,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
753
P9WKD3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdAdDdLlAqDvRvFlAvEvLlEcRvRvYqDlAkRdLkGwVkYwVwPdAdTdGpTvTdAdAiIdEtYdRqAqDpEpRkFdAfFcCfSlTqFlKlAlPlLlVlAvAlVlLlHaQvNdPdLvTvHqLqDaKdLfIdTaYdTaSpDvDlIaRdSpIpSaPvVpAvQvQvHcVnQpTpGgMhTgIlGvQrLlCsDlArAcIfRqYvSvDgNqTsAsAsNqLvLsLlAcDvLqGqGnPnGpGcGsTqAvAsFsTvGvYsLlRvSvLlGvDfTpVqSaRgLeDdAdEgEpPpEvLsNqRqDdPaPpGpDdEsRhDnTiTdTgPnHn...
GADLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVAAVLHQNPLTHLDKLITYTSDDIRSISPVAQQHVQTGMTIGQLCDAAIRYSDNTAANLLLADLGGPGGGTAAFTGYLRSLGDTVSRLDAEEPELNRDPPGDERDTTTPHAIALVLQQLVLGNALPPDKRALLTDWMARNTTGAKRIRAGFPADWKVIDKTGTGDYGRANDIAVVWSPTGVPYVVAVMSDRAGGGYDAEPREALLAEAATAVAGVLA
7A74_2_k12
0
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445395
P00323
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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
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1J8Q_1_k12
1
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90655273
Q6P988
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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NSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYYNREGSQGPQKPMWLNKVKTSLNEQMYTRVEGFVQDMRLIFHNHKEFYREDKFTRLGIQVQDIFEKNFRNIFAIQETSENSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYYNREGSQGPQKPMWLNKVKTSLNEQMYTRVEGFVQDMRLIF...
5PWE_1_k12
0
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s697
P29274
[CH0][Branch1][O][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][ClH0][H][=CH1][CH1][=CH0][Branch2][Ring1][#C][NH0][Branch2][Ring1][#Branch2][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][N][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH1][=CH1][Ring1][=N][H][CH1][=CH0][Ring2][Ring1][=N][S@]...
O=C(CCl)Nc1ccc(NNc2ccc(S(O)(O)O)cc2)cc1S(O)(O)O
SdMdNdPdPdPdPdEdTlSaNdPpNpKaPdKfRdQdTwNpQlLlQvYlLvLlRcVcVcLvKpTpLqWvKpHdQpFlAqWpPcFqQlQdPwVdDpAcVvKvLvNvLnPvDcYlYcKvIqIqKvTdPtMaDgMvGvTsIlKnKsRnLsEvNvNrYvYdWhNdAvQvEvCsIvQvDrFlNvTsMnFlTvNsCqYpIrYpNdKdPpGpDpDvInVnLvMsAsEvAvLsEvKvLsFvLvQvKsIvNvEvLrPdTpEiEd
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
5E0R_2_k12
2
-5.1
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s668
P80457
[ClH0][CH0][=CH0][Branch1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH0][Branch1][C][ClH0][=CH0][Branch1][O][NH0][NH1][NH0][Branch1][C][H][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][Ring1][P]
FC(F)(F)c1c(Cl)ccc(N2C=CNN2)c1Cl
DdLwRfLkHdLfLfLpNpTqSqVqTfCfNfDqGsSgPtAfGtYkYtLkKdEaSqRvGvSaRqReWaLeLeFeLeEeGdGdWaYaCdFqNdRdEvNrCvDvSvRcYcDvTpMvRvRqLlMgShScRpDpWpPdRrThRdTaGfTfGfIcLgSaSlQdPcEvElNfPvYfWpWnNrAhNiMyVmFyIgPrYrCrSqSrDqVlWlSfGfAdSaSgKdSdEpKvNaEnYtAaFrMrGsAvLvIsIvQvEsVvVvRvEvLcLcGvRvGnLnSlGsAhKqVeLyLeLyAeGySfSaAsGsGlTlGnVqLlLfNpVqDvRvVvAqEv...
DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTCTCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWD...
7PK3_3_k12
1
-10
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14862
P00720
[CH2][Branch1][Branch2][CH2][CH2][C@H1][Branch1][C][CH3][CH3][CH2][CH2][CH2][CH1][=OH0]
CC(C)CCCCCCC=O
MdNaIlFlEvMlLlRcIvDvEfGpLaRdLqKfIwYdKqDdTpEvGrYfYtTaIhGaIrGgHhLgLqTdKnSdPnSdLpNvAsAsKqSvEsLvDcKvAqIqGvRhNnTaNvGgVgIhTdKnDvEsAsEvKvLsFsNvQvDlVlDvAvAlVvRvGqIqLcRvNdApKlLrKvPlVlYlDvSqLdDdArVqRlRnAsAlLsIsNsMvVcFsQvMpGnEsTvGvVsAsGvFlTrNvSlLsRvMcLsQsQvKvRvWlDvEvAsAlVvNsLqAcKvSdRpWvYcNvQvTrPvNlRsAsKvRqVsIsTvTcFsRnTpGvTdWnDvAs...
MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKNLCAHPAAA
4PK0_1_k12
0
-4.1
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264
Q8VYP9
[OH0][=CH0][Branch1][Ring1][OH0][H][CH2][CH2][CH3]
CCCC(=O)O
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5AOB_4_k12
0
-3.2
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753
Q92743
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3TJO_2_k12
0
-2.3
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753
Q9ZEU2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7CW4_1_k12
0
-3.4
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753
P95629
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4AP8_2_k12
0
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s85
Q3ZBT1
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3G4A_1_k12
1
-9.5
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3776
Q5L2C2
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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4YSH_3_k12
0
-3
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92209481
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6N1S_2_k12
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s749
P03459
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6BTW_2_k12
1
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5288845
Q7NIF5
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3UWA_1_k12
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78076376
P0C0Y9
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4IN7_9_k12
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174
P52700
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PZ5_1_k12
0
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447053
P01857
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5D6D_5_k12
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439709
P21642
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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2QZY_4_k12
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753
P04062
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OCC(O)CO
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3IHT_2_k12
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177
P22734
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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4QU0_2_k12
0
-2
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753
P26664
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3SV6_1_k12
0
-3.1
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s688
P11387
[ClH0][CH0][=CH1][CH0][=CH0][Branch2][Branch1][#C][CH0][Branch2][Ring2][#Branch1][CH1][CH2][CH2][NH0][Branch2][Ring1][O][C@@H1][OH0][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][=C][OH0][H][CH2][CH2][Ring2][Ring1][=Branch1][=CH0][NH0]...
O=C(O)[C@H]1O[C@@H](N2CCC(C3=C4NC=C(O)C=C4C=Cc4cc(Cl)ccc43)CC2)[C@H](O)[C@@H](O)[C@@H]1O
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8GEO_2_k12
1
-9.1
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753
Q8DCF5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GEVLTVFHAGSLSVPFEELEAEFEAQHPGVDVQREAAGSAQSVRKITELGKKADVLASADYALIPSLMVPEYADWYAAFARNQMILAYTNESKYGDEINTDNWYEILRRPDVRYGFSNPNDDPAGYRSQMVTQLAESYYNDDMIYDDLMLANTGMTLTTEENGTALIHVPASEEISPNTSKIMLRSMEVELSSALETGEIDYLYIYRSVAEQHGFEYVALPPAIDLSSLEYADNYSKVQVEMVNGEVVTGSPIVYGVTIPNNAENSELATEFVALLLGETGQQIFIENGQPPI
3CFX_1_k12
0
-2.9
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176
P02699
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5AGM_2_k12
0
-3
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s671
O26232
[C@@H1][Branch1][Ring1][OH0][H][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][=N][CH2][OH0][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][OH0][Ring2][Ring1][=Branch2]
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(O)(O)O)O[C@@H]1O
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4UNZ_2_k12
0
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s812
P00651
[C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][O][H][NH0][Branch1][C][H][CH2][Ring1][S][C@H1][Branch1][O][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0]...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O)CN2
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ACDYTCGSNCYSSSDVSTAQAAGYKLHEDGETVGSNSYPHKYNNYEGFDFSVSSPYYEWPILSSGDVYSGGSPGADRTVFNENNQLAGVITHTGASGNNFVECT
1I3I_1_k12
2
-6.6
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177
P50578
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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SIPWNLERITPPRYRSLVEVYLLDTSIQSDHREIEGRVMVTDFENVPEEDASKCDSHGTHLAGVVSGRDAGVAKGASMRSLRVLNCQGKGTVSGTLIGLEFIRKSQLVQPVGPLVVLLPLAGGYSRVLNAACQRLARAGVVLVTAAGNFRDDACLYSPASAPEVITVGATNAQDQPVTLGTLGTNFGRCVDLFAPGEDIIGASSDCSTCFVSQSGTSQAAAHVAGIAAMMLSAEPELTLAELRQRLIHFSAKDVINEAWFPEDQRVLTPNLVAALPPSQLFCRTVWSAHSGPTRMATAIARCAPDEELLSCSSFSRSGKR...
7KEV_1_k12
0
-1.9
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446996
P06276
[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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VETENIARGKQASQSSTAYGGAATRAVDGNVDSDYGHHSVTHTNFEDNAWWQVDLGKTENVGKVKLYNRGDGNVANRLSNFDVVLLNEAKQEVARQHFDSLNGKAELEVFFTAKDARYVKVELKTKNTPLSLAEVEVFRSAT
3LEG_2_k12
0
-3.9
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15906
Q97F65
[SH0][Branch1][Branch1][CH2][CH2][OH0][H][SH0][CH2][CH2][OH0][H]
OCCSSCCO
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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSMRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYK
1CV4_1_k12
0
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s649
P22498
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Cc1cc(NNc2ccc(S(=O)(=O)NC3C=CC=CN3)cc2)c(N)c(C)c1O
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4NUE_1_k12
1
-8.3
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s5
P29274
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COCCOCCOCCOCCNC(=O)COc1ccc(N2CCN(CCN3NCC4=C5NC(c6ccco6)NN5C(N)NC43)CC2)cc1
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7PX4_5_k12
1
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AMKIVKRALTFEDVLLRPGYSEVLPKEVKIHTKLTKNITLNMPLISAAMDTVTEHRAAIMMARLGGLGVIHKNMDIASQVREVKRVKKSERKEYPDANKDNFGRLRVGAAIGVGQMDRVDALVEAGVDVVVLDSAHGHSKGIIDTVKAIKAKYPNLDLIAGNIATAAAAKALCEAGVDAVKVGIGPGSICTTRIVSGVGVPQISAIDECVEEANKFGVPVIADGGIKYSGDIAKALAVGASSVMIGSLLAGTDESPGELFTYQGRQYKSYRGMGSLGAMQKLVPEGIEGRVPYVGSIRSVVHQLLGGLRSSMGYVGAKDI...
5URQ_1_k12
1
-8.8
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753
P76045
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3PWB_1_k12
0
-3.2
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79734
P01024
[OH0][Branch1][=Branch2][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3][CH2][CH2][OH0][CH2][CH2][OH0][H]
CCOCCOCCOCCOCCO
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8UC4_1_k12
0
-3.2
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146673480
O60885
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6KEK_2_k12
1
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657107
O60885
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CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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7VSO_8_k12
2
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8117
P00760
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4FW6_1_k12
0
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657030
Q9GKX6
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OC[C@H]1OC(O)(O)[C@H](O)[C@@H](O)[C@H]1O
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1L7K_1_k12
2
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s171
Q58338
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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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IVGGSTIQPERVDAAALRQLGDAMRKVVGSADPTPLADLLSGTPVDPDELTREVGADGRQALLDSGMAVDDGTTFSSPLRGHQLHGVVVLSDPDVEEEVQHRWYVDPLWEADLLIRLMLRRGGARALDMGCGSGVLSLVLADRYESVLGVDVNPRAVALSRLNAALNGLTNVTFREGDMFEPAEGRFSRIVFNSPTNEEGNEFVDLLEAGEPILETFFRNVPRKLESGGIVEVNLAMNDYPGDPFRERLADWLGLTENGLRVQIFTSQRRATESGGEWKRGWLVVAPGPVGLTEVEWPYHDRYEEDPDALLDGTDRLLR
5U18_2_k12
1
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6386
O66841
[C@@][Branch1][C][CH3][Branch1][C][CH3][Branch1][C][CH3][OH0][H]
CC(C)(C)O
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LGPLTRLEGIKVGHERKVQLVTDRDHFIRTLSLKPLLFEIPGFLTDEECRLIIHLAQMKGLQRSQILPTVSQLDLFRLLDQNRDGHLQLREVLAQTRLGNGWWMTPESIQEMYAAIKADPDGDGVLSLQEFSNMDLRDFHKYMRSHKAESSELVRNSHHTWLYQGEGAHHIMRAIRQRVLRLTRLSPEIVELSEPLQVVRYGEGGHYHAHVDSGPVYPETICSHTVPFETSCRYMTVLFYLNNVTGGGETVFPVADNRTYDEMSLIQDDVDLRDTRRHCDKGNLRVKPQQGTAVFWYNYLPDGQGWVGDVDDYSLHGGCL...
6TP5_2_k12
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174
Q46E80
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4Q3B_3_k12
0
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174
Q8K2P6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3D89_1_k12
0
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439162
P40032
[CH2][Branch1][O][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][H]
O=P(O)(O)OC[C@H](O)CO
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3WXJ_1_k12
2
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s579
P30822
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4W4W_1_k12
1
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679
P15090
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7G0V_2_k12
0
-2.3
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s724
P0DOX7
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NC1=C2NCN([C@@H]3O[C@@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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7TW9_1_k12
2
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174
Q9Z2X8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PC6_1_k12
0
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s99
P04035
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1DQA_3_k12
1
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40148016
O92972
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CCC(=O)c1c[nH]c(C(=O)OC)c1
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5MGF_1_k12
2
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s63
P58154
[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][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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RKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTNFDAF...
3GPB_1_k12
2
-6.9
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444205
Q9C1S9
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4A05_1_k12
0
-4.4
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146634
P0ABQ6
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COc1cc(CCc2ccc(O)cc2)cc(OC)c1
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8IE7_1_k12
1
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s65
P68873
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5IA1_2_k12
1
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s428
A0A075TRK9
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8BXL_4_k12
1
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444205
P08473
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6SVY_1_k12
0
-4.1
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679
P29474
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7G15_2_k12
0
-2
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174
P04746
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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PKVMIVVGGQAPKAIRSVECYDFEEDRWDQIAELPSRRCRAGVVFMAGHVYAVGGFNGSLRVRTVDVYDGVKDQWTSIASMQERRSTLGAAVLNDLLYAVGGFDGSTGLASVEAYSYKTNEWFFVAPMNTRRSSVGVGVVEGKLYAVGGYDGASRQCLSTVEQYNPATNEWIYVADMSTRRSGAGVGVLSGQLYATGGHDGPLVRKSVEVYDPGTNTWKQVADMNMCRRNAGVCAVNGLLYVVGGDDGSCNLASVEYYNPVTDKWTLLPTNMSTGRSYAGVAVIHK
4CH9_1_k12
0
-3.3
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3HI2_1_k12
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7259
461723
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Cc1ccc(C)c(N)c1
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1L4L_1_k12
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s708
P43235
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6QLW_1_k12
1
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s747
P00805
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1ZUA_1_k12
1
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753
Q65XA0
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OCC(O)CO
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8K0O_2_k12
0
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679
P24397
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6XM7_1_k12
0
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753
P29475
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1MUN_2_k12
0
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4362
O18531
[CH0][=Branch1][C][=OH0][NH0][Branch1][Ring1][CH2][CH3][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][=Branch2]
CCN1C(=O)C=CC1=O
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4OZT_2_k12
0
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6971307
P11172
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C[P@@](=O)(O)CC[C@@H](N)C(=O)O
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PADIRRATEADMPAVCTIVNHYIETSTVNFRTEPQEPQEWTDDLVRLRERYPWLVAEVDGEVAGIAYAGPWKARNAYDWTAESTVYVSPRHQRTGLGSTLYTHLLKSLEAQGFKSVVAVIGLPNDPSVRMHEALGYAPRGMLRAAGFKHGNWHDVGFWQLDFSLPVPPRPVLPVT
5T7E_3_k12
0
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174
P0A2K1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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AIFGELSSLGHLFKKTQELEILHEYLKEVMQKGSKANQRVLNLATNTEFQVPLGHGIFSIEQSYCLEHAKESEKGFFESHKKYVDFQLIVKGVEGAKAVGINQAVIKNPYDEKRDLIVYEPVSEASFLRLHAGMLAIFFENDAHALRFYGESFEKYREEPIFKAVVKAPKGLIKLKLAAAIFGELSSLGHLFKKTQELEILHEYLKEVMQKGSKANQRVLNLATNTEFQVPLGHGIFSIEQSYCLEHAKESEKGFFESHKKYVDFQLIVKGVEGAKAVGINQAVIKNPYDEKRDLIVYEPVSEASFLRLHAGMLAIFFEN...
4TSD_1_k12
0
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444205
Q0PCD7
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1ZBW_1_k12
0
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176
P63230
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3L8E_1_k12
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753
P00918
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7ORU_2_k12
0
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s651
P0DPA9
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N[C@@H]1NC2=C(NC(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN2)[C@@H](O)N1
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4QLF_2_k12
1
-8.1
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P45481
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OCC(O)CO
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4TRF_3_k12
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174
P0C0Y7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8E3W_1_k12
0
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