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
90655273
P06276
[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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2C1I_1_k12
2
-5.1
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8117
P0DTC1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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2BHX_3_k12
0
-3.3
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753
P25043
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6RFB_1_k12
0
-2.5
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174
P55345
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5G02_2_k12
0
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8117
C0XIJ3
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4JK4_3_k12
0
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11885
P68136
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Nc1cccc2cc3ccccc3cc12
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1HN2_2_k12
1
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s26
P15121
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SRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
2DV0_1_k12
1
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445395
U5T8W0
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4G8S_1_k12
1
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444205
P11609
[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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3GMP_5_k12
0
-3.6
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8076
Q02890
[CH2][Branch1][Ring2][CH2][OH0][H][OH0][CH2][CH3]
CCOCCO
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3BBY_1_k12
0
-2.7
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753
P46096
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1TJX_1_k12
0
-4.3
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s52
P0C0Y9
[CH2][Branch1][N][N@@+1][Branch1][C][H][CH2][CH2][OH0][CH2][CH2][Ring1][#Branch1][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CC[NH+]1CCOCC1
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ELKLESVVIVSRHGVRAPTKATQLMQDVTPDAWPTWPVKLGWLTPRGGELIAYLGHYQRQRLVADGLLAKKGCPQSGQVAIIADVDERTRKTGEAFAAGLAPDCAITVHTQADTSSPDPLFNPLKTGVCQLDNANVTDAILSRAGGSIADFTGHRQTAFRELERVLNFPQSNLCLKREKQDESCSLTQALPSELKVSADNVSLTGAVSLASMLTEIFLLQQAQGMPEPGWGRITDSHQWNTLLSLHNAQFYLLQRTPEVARSRATPLLDLIKTALTPHPPQKQAYGVTLPTSVLFIAGHATNLANLGGALELNWTLPGQP...
7Z2T_3_k12
0
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8117
877475
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7NY6_2_k12
0
-3.1
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444205
P0DOX7
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6UUD_1_k12
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445184
C0HJX1
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5EYX_3_k12
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s555
B1MDL6
[NH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][Branch1][C][CH3][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][NH0][Ring1][S][H]
CC1C(C(=O)O)=CNN1c1ccccc1
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5O0A_1_k12
2
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60150337
P0ABU0
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3POC_1_k12
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s699
P0ABQ6
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3QYL_2_k12
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s772
P06126
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7SH4_5_k12
1
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679
P30656
[OH0][=S@@][Branch1][C][CH3][CH3]
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5O6H_3_k12
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s678
Q9Y253
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CN1CNC2=C1NC(N)NC2=O
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3MR5_2_k12
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5317448
Q6P9V9
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3GAL_1_k12
0
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753
P18031
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
EdMlEvKvEvFlEvQvIcDvKvSvGvScWlAqAvIlYvQvDvIlRqHvEpAaSdDdFaPdCqRvVvAcKpLpPpKvNnKpNvRqNaRpYdRpDvVfSaPfFhDpHvSfRaIqKfLqHdQpEpDpNhDrYdIhNrAwSgLwIqKqMdEvEvAlQrRfSiYaIiLfThQaGaPgLdPpNvTcClGlHvFvWvEsMsVcWvEvQlKqSfRqGeVeVeMeLeNeRdVcMdEaKpGnShLgKlChAdQpYsWaPdQpKdEqEvKdEwMdIaFdEvDvTqNqLkKiLkTgLfIpSdEkDdIdKdSdYqYwTiVkRtQwLmEwLiEa...
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKF
5K9V_1_k12
0
-2.9
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753
P29475
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
RdPaRlFwSdFwSdIwAdAfRfEfGqKqAfRtTwGtTwIiEdMaKpRqGgViIaRtTwPlAaFeMaPqVeGdTeAqAlTdVsKpAlLdKqPlEvTlVlRvAvTlGpAhDqIeIhLeGyNeTlYqHrLnMcLvRpPpGrAlElRvIcAlKvLvGpGaLsHcSvFvMnGvWnDrRgPaIyLaTyDeSlGnGqYvQcVqMvSvLqSwSpLpTwKdQdSdElEqGfViTwFtKaShHnLvDhGgSdRiHdMtLgSgPqElRvSsIlEvIsQcHvLsLrGvShDqIeVyMeAqFdDfEhCeTdPaYpPpAdTdPqSvRsAqAlSv...
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSSLTKQSEEGVTFKSHLDGSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAF...
6YGK_1_k12
0
-3
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23526798
Q9KQH9
[ClH0][CH0][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH0][CH1][=CH0][Branch1][C][CH3][NH0][Branch1][C][H][CH0][Ring1][#Branch1][=CH1][Ring1][#C]
Cc1cc2cc(C(=O)O)c(Cl)cc2[nH]1
SdRfRfRwVkVfIfTqGfMkGfMkLfSfPlLqGdLrDtVqPvSsSnWlEvGcIlLqAvGlRaSfGsIkAdPfIdEdHpMdDdLcSvAvYfSlTaRrFiGfGrSeVrKpGpFdNdVlEvEvYpLdSpApKvEvAvRvKlLaDaLpFqIlQsYqGlLlAsAgSlFvQrArVvRvDsSfGvLdEaVdTdDpAvNaRqEqRqIeGfVeSeMaGfSeGqIqGwGrLqTvNlIvEvNvNqCvRcScLcFvEvQpGrPnRvRpIrSdPpFsFsVvPlGrStIdIgNqMnVsSrGvFvLnScIvHvLrGvLrQnGaPdNgYyAyLdTh...
SRRRVVITGMGMLSPLGLDVPSSWEGILAGRSGIAPIEHMDLSAYSTRFGGSVKGFNVEEYLSAKEARKLDLFIQYGLAASFQAVRDSGLEVTDANRERIGVSMGSGIGGLTNIENNCRSLFEQGPRRISPFFVPGSIINMVSGFLSIHLGLQGPNYALTTAQTTGTHSIGMAARNIAYGEADVMVAGGSEMAACGLGLGGFGAARALSTRNDEPTRASRPWDRDRDGFVLSDGSGALVLEELEHARARGARIYAELVGFGMSGDAFHMTAPPEDGAGAARCMKNALRDAGLDPRQVDYINAHGTSTPAGDIAEIAAVKS...
8COV_3_k12
1
-7.7
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444205
Q8VHQ9
[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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5FCU_1_k12
0
-3.7
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
8200
Q5RFJ2
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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DKICLGHHAVSNGTKVDTLTEKGIEVVNATETVEQKNIPKICSKGKQTIDLGQCGLLGTTIGPPQCDQFLEFSANLIIERREGDDICYPGKFDNEETLRKILRKSGGIKKENMGFTYTGVRTNGETSACRRSRSSFYAEMKWLLSNTDNGVFPQMTKSYKNTKREPALIIWGIHHSGSTAEQTRLYGSGNKLITVWSSKYQQSFAPSPGPRPQINGQSGRIDFYWLMLDPNDTVTFSFNGAFIAPDRASFLRGKSLGIQSDAQLDNNCEGECYHIGGTIISNLPFQNINSRAIGKCPRYVKQKSLMLATGMKNVPGLFGA...
6N5A_4_k12
0
-3.9
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s520
O75469
[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][=CH...
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
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MSRAYDLVVLGAGSGGLEAGWNAAVTHKKKVAVVDVQATHGPPLFAALGGTCVNVGCVPKKLMVTGAQYMDLIRESGGFGWEMDRESLCPNWKTLIAAKNKVVNSINESYKSMFADTEGLSFHMGFGALQDAHTVVVRKSEDPHSDVLETLDTEYILIATGSWPTRLGVPGDEFCITSNEAFYLEDAPKRMLCVGGGYIAVEFAGIFNGYKPCGGYVDLCYRGDLILRGFDTEVRKSLTKQLGANGIRVRTNLNPTKITKNEDGSNHVHFNDGTEEDYDQVMLAIGRVPRSQALQLDKAGVRTGKNGAVQVDAYSKTSVD...
4APN_3_k12
1
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s548
P06276
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7UKW_1_k12
1
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753
P82953
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5BK3_3_k12
0
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143552880
P34913
[CH1][=CH1][NH0][Branch1][C][H][CH1][CH1][=CH1][CH1][=CH1][CH0][Ring1][=Branch1][=CH0][Ring1][O][OH0][H]
OC1=C2C=CC=CC2NC=C1
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3KPU_2_k12
1
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s223
Q3YW47
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COc1cc2c(cc1NC1NC=C(C(N)=O)C(Nc3ccccc3)N1)CN(C)CC2
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PDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISAQIGAELARRLEFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNP
7M0K_1_k12
1
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s655
P30043
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O=C(O)c1cc(NNc2ccc(S(=O)(=O)NC3C=CC=CN3)cc2)ccc1O
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HMAVKKIAIFGATGQTGLTTLAQAVQAGYEVTVLVRDSSRLPSEGPRPAHVVVGDVLQAADVDKTVAGQDAVIVLLGTRNDLSPTTVMSEGARNIVAAMKAHGVDKVVACTSAFLLWDPTKVPPRLQAVTDDHIRMHKVLRESGLKYVAVMPPHIGDQPLTGAYTVTLDGRGPSRVISKHDLGHFMLRCLTTDEYDGHSTYPSHQYQ
7ER8_1_k12
1
-9.2
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s79
P27487
[NH0][Branch1][S][CH0][=CH1][CH0][Branch1][C][FH0][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][=Branch2][NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][Branch2][Ring1][Branch2][C@@H1][NH0][Branch1][C][H][CH0][=CH0][Branch1][O][CH1][=CH1][NH0][Branch1][C][CH3][CH0][Ring1][#Branch1][=OH0][CH1][=CH1][Ring1][=N][=CH1][Ri...
Cn1ccc2c(c1=O)N[C@@H](C1=CN(c3ccc(O)c(F)c3)NN1)C=C2
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PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFAPMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFA
6B1C_1_k12
1
-10.2
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s440
P0DOX5
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][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][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][...
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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EALKAPVVVLGAGLASVSFVAELRQAGYQGLITVVGDEAERPYDRPPLSKDFMAHGDAEKIRLDCKRAPEVEWLLGVTAQSFDPQAHTVALSDGRTLPYGTLVLATGAAPRALPTLQGATMPVHTLRTLEDARRIQAGLRPQSRLLIVGGGVIGLELAATARTAGVHVSLVETQPRLMSRAAPATLADFVARYHAAQGVDLRFERSVTGSVDGVVLLDDGTRIAADMVVVGIGVLANDALARAAGLACDDGIFVDAYGRTTCPDVYALGDVTRQRNPLSGRFERIETWSNAQNQGIAVARHLVDPTAPGYAELPWYWSDQ...
8PXL_1_k12
1
-14.1
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s167
P21633
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch2][Ring1][Branch1][CH2][NH0][Branch1][C][H][CH2][C@@H1][Branch1][C][CH3][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][=N]
CC1NC=C(COP(=O)(O)O)C(CNC[C@@H](C)OP(=O)(O)O)=C1O
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APIVHGGGITEAAARYGGRPEDWLDLSTGINPCPVALPAVPERAWHRLPDRQTVDDARSAAADYYRTNGVLPLPVPGTQSVIQLLPRLAPANRHVAIFGPTYGEYARVLEAAGFAVDRVADADALTAEHGLVIVVNPNNPTGRALAPAELLAIAARQKASGGLLLVDEAFGDLEPQLSVAGHASGQGNLIVFRSFGKFFGLAGLRLGFVVATEPVLASFADWLGPWAVSGPALTISKALMQGDTKAIAAGILERRAGLDAALDGAGLNRIGGTGLFVLVEHPRAALLQERLCEAHILTRKFDYAPTWLRVGLAPDAAGDR...
9JFF_2_k12
1
-8.8
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s131
P02945
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6S9X_1_k12
1
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444205
Q8Y8D7
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6MFP_1_k12
2
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8141
P02945
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCCC
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6GAA_4_k12
0
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8117
P00760
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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1Y5U_3_k12
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753
Q9I6R6
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4I1D_1_k12
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137088
P32795
[CH1][=Branch1][Ring2][=CH1][OH0][H][OH0][H]
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3UMV_1_k12
0
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s611
Q945K2
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5X1S_1_k12
1
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679
P9WGR1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5RXS_1_k12
0
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447053
O22476
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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2C10_3_k12
0
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441385
P03367
[C@@H1][Branch1][Ring1][OH0][H][Branch2][Ring1][=N][C@@H1][Branch1][P][NH0][Branch1][=N][CH0][=Branch1][C][=OH0][OH0][C@@H1][CH2][OH0][CH2][CH2][Ring1][Branch1][H][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][NH0][Branch2][Ring1][#Branch1][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][B...
CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
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1HPV_1_k12
1
-9.3
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444205
P06276
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679
Q5R774
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5FE8_2_k12
0
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90207
Q9WYT0
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOCCOCCOCCO
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5FOQ_1_k12
2
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5288834
P21836
[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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4Z2S_2_k12
0
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174
P80188
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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NAVTATQLAAKATTLYYLHKQAMTDEVSLLLEQALQLEPYNEAALSLIANDHFISFRFQEAIDTWVLLLDSNDPNLDRVTIIESINKAKKLM
3BEE_1_k12
0
-1.8
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679
P77258
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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4OG4_1_k12
0
-1.5
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s96
B4RNT1
[CH2][C@@H1][Branch2][Ring1][=C][CH2][CH2][CH2][NH0][NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][Branch1][N][CH0][=CH1][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1][=CH1][Ring1][=C][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch2][Ring2][Ring2][CH2][OH0][S@][Branch2][Ring1][Branch2][...
CC(C)C[C@H](N)C(=O)NS(O)(O)OC[C@H]1OC[C@@H](CCCN2C=C(C3=CC=CNC3)NN2)[C@H](O)[C@@H]1O
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6YKV_2_k12
1
-9.6
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445184
P29475
[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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2DYX_2_k12
0
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1005
P0AB91
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5DCB_2_k12
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174
Q45595
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PTZ_1_k12
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753
P27198
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6FLA_1_k12
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8200
Q9RN59
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
SdMqAvEvRlKvAvLlCvLvEqMlVlAvAcWvNqRvWvDnLvScGsInIcKvHqWaSdPpDqIaVwHeYdSeEpDnNdEtVdSdSpAvDrMvVvKvLvMsEvGvGvLcKvAqFfPvDnLkQhLkEdVfKpSdIwMdAdEdEdDqRkViAkLtRkIiTkViTkAgTaHgQcGqEdFdMpGnVfQgPgTdGrQdRiVfSmWwHiLkVmEkEmLfRgFdVdDpGrKhVtVrEyHiWyDmVdItNdMcRpPrLvLcVvRvLsGvKvLdPd
SMAERKALCLEMVAAWNRWDLSGIIKHWSPDIVHYSEDNEVSSADMVKLMEGGLKAFPDLQLEVKSIMAEEDRVALRITVTATHQGEFMGVQPTGQRVSWHLVEELRFVDGKVVEHWDVINMRPLLVRLGKLP
2GEY_1_k12
0
-3.6
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0]
s844
P25440
[CH0][Branch2][Ring2][=Branch1][CH0][Branch2][Ring1][P][NH0][Branch2][Ring1][C][CH2][CH0][=CH1][CH1][=CH0][Branch1][#Branch1][OH0][C@@H1][Branch1][C][CH3][CH3][CH1][=CH1][Ring1][#Branch2][CH2][CH2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=OH0][=CH0][Branch1][S][CH0][=CH1][CH0][=CH0][Branch1][Branch1][CH1][...
CC(C)Oc1ccc(CN(CCC(N)=O)C(=O)C2=C(c3ccc4sccc4c3)N(Cc3ccccc3)NC2)cc1
TdQaVfPfAqHeIeGeIeIeMaDfGdNlGqRvWvAvKvKvRvMvQhPdRsVlFvGsHvKvAlGlMvEvAlLvQlTqVvTvKlAlAcNqKvLrGaVhKaVeIyTeVyYeAhFaTpRdPdDpQvEvVvKvFsIvMlNcLvPlVvEvFcYlDvNpYpVlPvEvLvHlAvNsNlVeKaIeQeMeIfGaEdTlDvRvLdPdKdQvTnFsEvAsLsTvKvAsErEvLsTrKvNvNgTdGtLhIyLyNyFyAyLdNnYdGaGlRvAvEqIlTvQqAlLvKvLvIvSvQvDcVvLvDvAvKvIdNdPpGvDpIdTdElEvLsIsGlNc...
TQVPAHIGIIMDGNGRWAKKRMQPRVFGHKAGMEALQTVTKAANKLGVKVITVYAFTRPDQEVKFIMNLPVEFYDNYVPELHANNVKIQMIGETDRLPKQTFEALTKAEELTKNNTGLILNFALNYGGRAEITQALKLISQDVLDAKINPGDITEELIGNYLFTQHLPKDLRDPDLIIRTSGELRLSNFLPWQGAYSELYFTDTLWPDFDEAALQEAILAYNRRH
5KH5_1_k12
1
-10.4
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174
O88831
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
QdLpDdQqYkTdLwKdDdEfIdGdKdGdSpYaGaVtVwKtLwAiYaNrEnNpDvNrTaYiYwAiMkKgVkLhSfKqKvKvLqIvRvQvAcGpGpCdIdQdPpRaGgPsIvErQlVvYvQqElIvAvIlLqKvKvLdDdHaPpNqVaVwKhLfVdEdVwLdDdDdPpNpEdDrHmLiYiMtViFtEhLdVqNpQpGaPfVpMdEdVfPqTdLpKdPfLaSdElDvQlAlRlFqYaFlQlDsLvIlKlGqIvElYqLcHlYvQqKqIkIqHqRqDaIdKaPrSnNqLwLgVaGhEpDvGgHyItKhIgAdDdFsGsVpSmNd...
QLDQYTLKDEIGKGSYGVVKLAYNENDNTYYAMKVLSKKKLIRQAGGCIQPRGPIEQVYQEIAILKKLDHPNVVKLVEVLDDPNEDHLYMVFELVNQGPVMEVPTLKPLSEDQARFYFQDLIKGIEYLHYQKIIHRDIKPSNLLVGEDGHIKIADFGVSNEFKGSDALLSNTVGTPAFMAPESLSETRKIFSGKALDVWAMGVTLYCFVFGQCPFMDERIMCLHSKIKSQALEFPDQPDIAEDLKDLITRMLDKNPESRIVVPEIKLHPWVTRHGAEPLPSEDENCTL
6CMJ_2_k12
0
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s663
O54288
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9BYJ_3_k12
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s653
Q58899
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4NES_1_k12
1
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s62
P0DTD1
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6WRZ_1_k12
2
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445395
Q07982
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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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7R0F_1_k12
1
-9.1
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439845
Q5C9L7
[CH1][=CH0][CH2][CH2][NH0][Branch1][C][H][C@@H1][Branch2][Ring1][C][CH2][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][#Branch2][CH0][Ring2][Ring1][C][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Ring2][Ring1][Branch2][OH0][H]
Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc1O
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GAMVMINKENLSSQAKLWNFIYGFADSLVLKSAVQLDLANIIHNHGSPMTLSELSLHLPSQPVNQDALYRVLRYLVHMKLFTKSSIDGELRYGLAPPAKFLVKGWDKCMLGAILTITDKDFMAPWHYLKEGILNDGSTSTAFEKALGTNIWDYMAEHPEKNQLFNEGMANDTRLIMSALVKECSSMFDGITTIVDVGGGTGTAVRNIAKAFPHIKCTVYDLPHVIADSPGYTEINSIQGDMFKYIPNADAIMMKCILHDWDDKECIEILKRCKDAVPRDGGKVIIIDIILDVKSEHPYTKMRLTLDLDMMLNTGGKERTE...
5ICE_1_k12
1
-8.4
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s369
O57950
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][SH0][CH3][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
CSC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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2E5W_2_k12
1
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s84
P40709
[CH2][Branch1][=C][C@@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH2][CH3][CH2][CH2][C@H1][Branch1][C][CH3][CH1][=CH1][CH2][C@@H1][Branch1][C][CH3][CH3]
CC[C@H](C)CCC[C@H](C)CCC[C@H](C)C=CCC(C)C
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EVTQRELFEFVLNDPLLASSLYINIALAGLSILLFVFMTRGLDDPRAKLIAVSTILVPVVSIASYTGLASGLTISVLEMPAGHFAEGSSVMLGGEEVDGVVTMWGRYLTWALSTPMILLALGLLAGSNATKLFTAITFDIAMCVTGLAAALTTSSHLMRWFWYAISCACFIVVLYILLVEWAQDAKAAGTADIFSTLKLLTVVMWLGYPIVWALGVEGVAVLPVGYTSWAYSALDIVAKYIFAFLLLNYLTSNEGVVSGSIEVTQRELFEFVLNDPLLASSLYINIALAGLSILLFVFMTRGLDDPRAKLIAVSTILVPV...
3VVK_4_k12
1
-14.1
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284
P55245
[CH1][=Branch1][C][=OH0][OH0][H]
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5288845
Q38946
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1QQ4_1_k12
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69161
P9WFX7
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3T40_1_k12
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444205
Q9KGN8
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4AQD_1_k12
0
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6602328
P06493
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CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H](O)C1
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6GU2_1_k12
1
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174
Q9V0L2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6C3A_1_k12
0
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15451724
Q6RYW5
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CN1CNc2c1c(=O)n(C)c(=O)n2C
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8FTG_1_k12
1
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679
P68136
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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8PIQ_3_k12
0
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92332561
P0DO67
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8HJG_1_k12
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78058
P43652
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6FAK_7_k12
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s505
317300
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AVGSVFLGGPFRQLVDPRTGVMSSGDQNVFSRLIEHFESRGTTVYNAHRREAWGAEFLSPAEATRLDHDEIKAADVFVAFPGVPASPGTHVEIGWASGMGKPMVLLLERDEDYAFLVTGLESQANVEILRFSGTEEIVERLDGAVARVLGRAGEPTVAPAVGSVFLGGPFRQLVDPRTGVMSSGDQNVFSRLIEHFESRGTTVYNAHRREAWGAEFLSPAEATRLDHDEIKAADVFVAFPGVPASPGTHVEIGWASGMGKPMVLLLERDEDYAFLVTGLESQANVEILRFSGTEEIVERLDGAVARVLGR
4JEM_1_k12
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284
Q47RJ6
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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YFLAPADRHYLADYARQAEDAWRREGAAGAERFRKELSAKEDTWVALVGPHLESLGSTPLSAEESSHLTFMRKLDWPMSRRLQDELPYVSIEFPGHPEQGRLVIQLPERLLP
3KYZ_1_k12
0
-2
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s17
P04958
[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
HdMdPaIfTaIfNdNdFdRfYlSpDdPdVaNdNvDpTqIwIfMfMwEcPaPlYlCnKaGpLvDpIdYtYaKiAwFgKdIrTgDaRqIeWiIeVgPlEaRaYpEcFfGqThKdPlEcDlFqNaPfPfSqSfLfIpEaGdAfSkEfYfYhDdPsNpYqLsRdTdDsSvDnKsDrRvFqLvQvTlMvVnKlLlFlNlRlIqKsNlNfVlAlGsEvAlLlLvDqKlIqInNlAlIfPfYfLqGdNaSpYpSdLpLlDqKaFrDhTcNqShNsSqVfSkFiNwLtLwEdQaDdPpSvGgAdTiTdKiSfAiMfLgThNlLeIyIe...
HMPITINNFRYSDPVNNDTIIMMEPPYCKGLDIYYKAFKITDRIWIVPERYEFGTKPEDFNPPSSLIEGASEYYDPNYLRTDSDKDRFLQTMVKLFNRIKNNVAGEALLDKIINAIPYLGNSYSLLDKFDTNSNSVSFNLLEQDPSGATTKSAMLTNLIIFGPGPVLNKNEVRGIVLRVDNKNYFPCRDGFGSIMQMAFCPEYVPTFDNVIENITSLTIGKSKYFQDPALLLMAQLIAVLHGLYGMQVSSHEIIPSKQEIYMQHTYPISAEELFTFGGQDANLISIDIKNDLYEKTLNDYKAIANKLSQVTSCNDPNIDI...
7BY5_1_k12
2
-5.8
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446481
Q60737
[CH2][Branch2][Branch1][=Branch1][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][Branch2][Ring1][Ring2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C...
CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC[C@H](O)CO[P@](=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC
DdLvAvSvLvAvIvYvSvFvWvIvFvLvAvGvLvIvYlYvLvQvTlEvNvMvRqEpGcYpPdLdEdNfEvDvGrThPgAdApNdQsGdPdFrPdLhPdKdPwKdTkFdIqLdPpHdGpRpGgTiLdTiVtPpGdPdEdSdEqDpRdPdIdAqLwAaRdTpAdVdSdEgGdFdPdHtAhPgTnGdDdPcMlKlDrGqVdGdPlAlShWfVgApRdRdDqLaPaEdLdDdGnHvGrHdNhKqIkKwPwMvKvApAdApGpFdHdVdSdAdGdKdNdPqIaGqLaPfVeRaGeCqDlLrEdItAfGfKgVfVhDtIfWiVaDg...
DLASLAIYSFWIFLAGLIYYLQTENMREGYPLENEDGTPAANQGPFPLPKPKTFILPHGRGTLTVPGPESEDRPIALARTAVSEGFPHAPTGDPMKDGVGPASWVARRDLPELDGHGHNKIKPMKAAAGFHVSAGKNPIGLPVRGCDLEIAGKVVDIWVDIPEQMARFLEVELKDGSTRLLPMQMVKVQSNRVHVNALSSDLFAGIPTIKSPTEVTLLEEDKICGYVAGGLMYAAPKRKSVALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAP...
1E14_2_k12
2
-5.5
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176
P81894
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3A30_1_k12
0
-3
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284
P42336
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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7KBU_1_k12
0
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s641
P26664
[C@H1][CH2][C@@H1][Branch2][Ring2][C][OH0][CH0][=CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH0][Ring1][Branch2][NH0][Ring1][P][H][CH2][NH0][Ring2][Ring1][Branch2][CH0][=Branch1][C][=OH0][C@@H1][Branch2][Ring1][=Branch2][...
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7L7L_2_k12
1
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753
Q9I700
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
DdLdNdLlKvAvHdWpMdPdFpSdApNsRvNvFcHvKvDpPpRfIaIwVdAdAfEwGfSqWwLtVaDgDpKvGgRfRiIfYgDnSfLcSlGpLpWlTfCqGqAvGtHpSdRdKpElIlAvDvAlVlAvKvQqIcGvTpLpDqYaSdPfGfFpQpYdGdHdPdLlSvFvQvLlAlEqKvIvAqQvMqTaPpGdTqLlDrHdVkFwFkTdGfSaGlSlEvClAqDvTvSvIlKlMlAlRqAvYlWcRvIlKvGvQlAnQlKaTnKeLeIeGaRaAaRqGaYaHrGdVqNdVlArGrTlSvLrGhGhIdGcGvNsRnKpMpFd...
DLNLKAHWMPFSANRNFHKDPRIIVAAEGSWLVDDKGRRIYDSLSGLWTCGAGHSRKEIADAVAKQIGTLDYSPGFQYGHPLSFQLAEKIAQMTPGTLDHVFFTGSGSECADTSIKMARAYWRIKGQAQKTKLIGRARGYHGVNVAGTSLGGIGGNRKMFGPLMDVDHLPHTLQPGMAFTKGAAETGGVELANELLKLIELHDASNIAAVIVEPMSGSAGVIVPPKGYLQRLREICDANDILLIFDEVITAFGRMGKATGAEYFGVTPDIMNVAKQVTNGAVPMGAVIASSEIYDTFMNQNLPEYAVEFGHGYTYSAHPV...
4UHM_1_k12
0
-2.3
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753
P08235
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdPqVlMvVvLlEvNvIlEdPdEdIfVdYdAlGpYdDdPpDpTdApEqNvLvLlSqTsLlNqRvLlAlGvKvQvMvIvQsVvVlKsWsAqKcVpLhPpGlFsKvNpLdPdLpEqDqQnIlTqLlIcQlYvSqWsMlSlLlLlSlFlAvLqSlWvRcScYcKvHpTpNvSlQpFwLrYcFsAgPvDhLdVtFhNaElEvKsMdHdQdSpAlMvYsEvLlCrQvGlMsHsQvIlSsLnQvFcVsRvLlQvLdTdFpEsElYsTsIlMlKsVvLlLsLsLlSfTkIaPfKpDvGgLdKpSpQrAvAsFsEvEvMvRnTvNvYs...
SPVMVLENIEPEIVYAGYDPDTAENLLSTLNRLAGKQMIQVVKWAKVLPGFKNLPLEDQITLIQYSWMSLLSFALSWRSYKHTNSQFLYFAPDLVFNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKDGLKSQAAFEEMRTNYIKELRKMVTKSPNNSGQSWQRFYQLTKLLDSMHDLVSDLLEFCFYTFRESHALKVEFPAMLVEIISDQLPKVESGNAKPLYFHR
4UDB_2_k12
0
-2.6
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81462
Q95460
[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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7UGK_1_k12
2
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s461
P0C0Y9
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ALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPLAKGGLWQIITICATGAFVSWALREVEICRKLGIGYHIPFAFAFAILAYLTLVLFRPVMMGAWGYAFPYGIWTHLDWVSNTGYTYGNFHYNPAHMIAISFFFTNALALALHGALVLSAANPEKGKEMRTPDHEDTFFRDLVGYSIGTLGIHRLGLLLSLSAVFFSALCMIITGTIWFDQWVDWWQWWVKLPWWANIPGGINGAEYQNIFSQVQVRGPADLGMLEDVNLANRSGVGPFSTLL...
1JGW_1_k12
1
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176
P0DOX7
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7N05_3_k12
0
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447053
Q9Y2J2
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
CdSqNpCfPaAwGqTwFaCaDdNpNpRdNpQdIrCtSdPgCdPdPpNqSwFaSgSaApGgGhQhRnTdCtDhIgCaRdQdCaKdGdVqFkRaTfRpKaEpCdSdSrThSgNhAtEqCiDaCgTdPpGqFwHgCaLdGdApGsCsSpMdCtEdQgDfCaKdQfGqQwEeLaTdKpKvGgCtKdDgCdCdFwGqTwFaNgDqQgKrRyGdIhCtRgPgWaTdNdCqSvLvDvGvKwSdVfLpVdNdGdTgKnErRdDhVtVdCtGdPd
CSNCPAGTFCDNNRNQICSPCPPNSFSSAGGQRTCDICRQCKGVFRTRKECSSTSNAECDCTPGFHCLGAGCSMCEQDCKQGQELTKKGCKDCCFGTFNDQKRGICRPWTNCSLDGKSVLVNGTKERDVVCGP
6MI2_1_k12
0
-2.7
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3777159
Q6Q874
[C@@][Branch1][=Branch2][N@@+1][Branch1][C][H][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
[NH3+]C(CO)(CO)CO
LdTaTaVpRlDvAvCvAlRvTlLqElNlTlAcRvTlLlHvLlGpApSqGsTvEvFvVsAvAvFsRcAlMlTcDvHqWqGpArAhRaPlHvDqLkPdLqSdDpVqSfPpDlGrSfPqVkEkYwAkVwDwLlGdGdLrAfPiAkLiQkFmAkMgEqPqLtTyAgGpVdPqAqRlDaPlLvArAvRvAvIvMpPvLsLcAcGvRpYpGvAfDaAcTpRlWvSvAlLqAcDpRpLqLnPdDrDqAfHpGdPrHhVaSkMmYkGmAwEmVdRtArGpAdPgIiRwFiKkAiWkFgYwLqNqVrTvGhPdDvGrAnFvNvLsLvYc...
LTTVRDACARTLENTARTLHLGASGTEFVAAFRAMTDHWGAARPHDLPLSDVSPDGSPVEYAVDLGGLAPALQFAMEPLTAGVPARDPLAARAIMPLLAGRYGADATRWSALADRLLPDDAHGPHVSMYGAEVRAGAPIRFKAWFYLNVTGPDGAFNLLYSALERMGTTHLWPVVQAHVHRAGEDVPFLLSLDLSDDPAARVKVYFRHFAADVEEVAAVLKAYPGFEPGEVRAFCKVMMGGRRRFSDQPAVTCVSLLDAQTFDRTAATLYVPLWTYAEHDGEVRQRVHRTLAAWPEALYRYDSVLAGIAHRGLDAGTGIH...
6OS3_2_k12
0
-3.3
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s18
P00760
[CH0][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][=CH1][CH1][=CH0][Branch1][=C][CH2][NH0][Branch1][C][H][OH0][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][Ring2][Ring1][=Branch1]
NC(=[NH2+])c1ccc(CNOCC(=O)O)cc1
IdVaGqGfYaTfCpGdAqNlTpVqPqYqQwVkSfLkNdSqGpYhHtFfCeGiGwSgLaIaNfSqQwWkVtVkSfAfAqHvCpYdKdSpGwIiQwViRkLgGrEdDfNqIvNvVdVdEpGdNrEiQdFiIfStAfSpKdSkIaVqHpPpSpYqNdSpNvTlLrNaNrDgImMmLmItKtLtKpSdAgAdSdLdNdSsRrVhAdShIfSaLaPdTlSdCaAdSdAfGfTfQwCwLkIqSkGfWqGaNaThKdSlSpGdTgSdYtPdDrVgLmKtCiLdKtAkPtIwLhSdDpSvSlCvKcSvAlYpPpGpQrIdTdSpNqMk...
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
3A85_1_k12
2
-6.9
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s600
P49841
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CN1CC=CCCCCN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)O)CC1=O
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EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEG
6UDU_1_k12
1
-14.7
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723
P11838
[CH1][=Branch1][Branch2][=CH1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)C=CC(=O)O
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2BS2_3_k12
0
-4.6
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