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
s45
P65556
[NH0][Branch1][C][H][OH0][CH0][Branch1][=C][CH0][=CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH2][Ring1][#Branch1][=CH0][Branch2][Ring1][C][CH2][OH0][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][OH1][CH1][=CH1][Ring1][=Branch2][C@@H1][Ring2][Ring1][Branch2][CH0][=CH0][Branch1][C][ClH0][CH1][=CH1][...
O=C(O)c1ccc(OCC2=C(C3=CNNC3)ON[C@H]2c2c(Cl)cccc2C(F)(F)F)cc1
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SLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLHKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS
7NP6_1_k12
1
-13.6
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s52
P0DTD1
[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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SSQAWQPGVAMPNLYKMQRMLLEKCDLQNYGDSATLPKGIMMNVAKYTQLCQYLNTLTLAVPYNMRVIHFGAGSDKGVAPGTAVLRQWLPTGTLLVDSDLNDFVSDADSTLIGDCATVHTANKWDLIISDMYDPKTKNVTKENDSKEGFFTYICGFIQQKLALGGSVAIKITEHSWNADLYKLMGHFAWWTAFVTNVNASSSEAFLIGCNYLGKPREQIDGYVMHANYIFWRNTNPIQLSSYSLFDMSKFPLKLRGTAVMSLKEGQINDMILSLLSKGRLIIRENNRVVISSDVLVNNEN
8BZV_1_k12
0
-4.1
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444205
Q13740
[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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EADHVGFYGTTVYQSPGDIGQYTHEFDGDELFYVDLDKKKTVWRLPEFGQLILFEPQGGLQNIAAEKHNLGILTKRSNFTPATNEAPQATVFPKSPVLLGQPNTLICFVDNIFPPVINITWLRNSKSVTDGVYETSFLVNRDHSFHKLSYLTFIPSDDDIYDCKVEHWGLEEPVLKHWRSGSHFVVQFKGECYYTNGTQRIRLVTRYIYNREEYVRYDSDVGEYRAVTELGRPDAEYWNSQPEILDRTRAEVDTACRHNYEGPETSTSLRRLEQPNVAISLSRTEALNHHNTLVCSVTDFYPAKIKVRWFRNGQEETVGV...
1IAO_1_k12
0
-4.4
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753
Q24SP6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
FdKpFaTpAdQaQaHdVwYdDqIqNlGnVdKtVwGfGgQfPwGlEqYaPaTfVaLeIeGeSeIdFlYpRdGpHpKvIqVaSpDdGlQaKqGqIdFgDdKlDvAvAvKlAvLlLvDvQvElAvEvLlScAlEqTqGvNhPhFyIeIyDeVyLeGgEaSaVlEnAnLlTlKvYsVvEvFsIvLlEvNrTdTlAaPaFyLeLsDdSdIpSdPlDvVsRsVlGsAvLlKvNvLvGfKeDdPvEsIcQqKrRrLyIeYyNeSaIqEeElHpYdTdEpEsEsLlAcAsIlKlErAnGnLhKaThAhVeIyLqAlFeSdKpKvAaLq...
FKFTAQQHVYDINGVKVGGQPGEYPTVLIGSIFYRGHKIVSDGQKGIFDKDAAKALLDQEAELSAETGNPFIIDVLGESVEALTKYVEFILENTTAPFLLDSISPDVRVGALKNLGKDPEIQKRLIYNSIEEHYTEEELAAIKEAGLKTAVILAFSKKALKPNARIDLLQGLIAAAKRAGIEQFLVDPGVLDVASNSWTTEAINVVKEQFGYPGGCAPSNAVYLWKKMRSKGTPFFEVAGAAVFTYPITQGADFILYGPMMNAPWVYRAIATTDAMIAYNNKLTGVKMGTTEHPLLKIF
6SK4_2_k12
0
-3.4
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753
Q9NYV4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdMfQkFwSfKwMkHaGwLlGlNfDiFeMtVeVgDeAcVaTpQdNpVdFdFqSaPlEvLnIlRlRqLqAcDdRvHvLrGhVnGnFgDqQkLyLkVyVwEyPqPaYpDdPpEpLaDgFtHeYiRwIiFaNgAnDsGsSdEtVdAdQdCpGpNpGcAvRlCvFvAvRlFvVcRcLvKvGvLsTdNdKdRqDfIhRwVySaTyApNhGgRiMwVtLwTgVqTdDpDvDrLwViRkVtNfMlGfEaPkNaFqEaPcSvAvVqPvFfRpAdNdKgAgEdKlTwYdIwMdRdAfAvEpQdTiIfLiCwGgVwViSdMsGvNyPtHe...
SMQFSKMHGLGNDFMVVDAVTQNVFFSPELIRRLADRHLGVGFDQLLVVEPPYDPELDFHYRIFNADGSEVAQCGNGARCFARFVRLKGLTNKRDIRVSTANGRMVLTVTDDDLVRVNMGEPNFEPSAVPFRANKAEKTYIMRAAEQTILCGVVSMGNPHCVIQVDDVDTAAVETLGPVLESHERFPERANIGFMQVVKREHIRLRVYERGAGETQACGSGACAAVAVGIQQGLLAEEVRVELPGGRLDIAWKGPGHPLYMTGPAVHVYDGFIHLSMIDDDGYRPNVGIVICNRQGQVMWARRFGQHSWQFPQGGINPGE...
6D1Q_1_k12
0
-3
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8900
P48635
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH3]
CCCCCCC
QdEpSvVvKvEvFvLlAvKvAqKlEvDqFlLvKvKcWlEvTpPpSdQeNdTpAdQdLpDvQqFkDaRwIdKaTwLqGaTaGdSqFfGwRtVwMtLwViKaHgKvEpSvGrNdHiYwAiMkKtIkLgDwKvQvKsVcVvKvLvKpQlIlEvHlTvLlNqEqKrRsInLlQrArVhNdFaPpFqLaVwKhLfEdFdSwFyKaDaNqStNiLtYmMtViMtEhYqVaAqGlGaEfMqFlSlHvLlRlRvIvGlRaFaSaElPvHqAlRlFlYqAlAlQvIlVlLvTvFlEvYnLqHvSsLnDqLkIaYqRaDeLdKdPrEnNq...
QESVKEFLAKAKEDFLKKWETPSQNTAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYE...
1RE8_2_k12
0
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s730
Q8NKW8
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O=C(O)CCCC[C@@H]1SC[C@@H]2N[C@@H](O)N[C@@H]21
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2ZSC_2_k12
1
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54294271
P00734
[CH2][Branch2][Ring1][C][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO
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6REX_2_k12
0
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753
P21836
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
QdYfVdRwIwKaNqWvGvSvGrEdIiLfHtDfTpLpHqHvKqAfTpCvLpGfSpIdMdNaPdKpSvLqTaRdGePfRfDqKfPfTdPdLvEvEvLlLlPvHlAlIlEvFlIlNcQvYvYqGvSpFdKpEdAhKdIvEvEvHsLvAvRvLnEvAvVqTvKvEvIcEvTvTqGvThYdQdLdTdLvDvEsLvIlFvAqTvKlMvAqWvRqNqAdPqRqCdIlGqRnIvQcWsSvNfLeQaVeFaDeAaRqNvCdSfTdApQvEvMvFlQvHvIvClRvHvIlLqYvAqTpNvNqGqNaIgRgSkAyIkTyVfFyPhQwRdSg...
QYVRIKNWGSGEILHDTLHHKATCLGSIMNPKSLTRGPRDKPTPLEELLPHAIEFINQYYGSFKEAKIEEHLARLEAVTKEIETTGTYQLTLDELIFATKMAWRNAPRCIGRIQWSNLQVFDARNCSTAQEMFQHICRHILYATNNGNIRSAITVFPQRSDGKHDFRLWNSQLIRYAGYQMPDGTIRGDAATLEFTQLCIDLGWKPRYGRFDVLPLVLQADGQDPEVFEIPPDLVLEVTMEHPKYEWFQELGLKWYALPAVANMLLEVGGLEFPACPFNGWYMGTEIGVRDFCDTQRYNILEEVGRRMGLETHTLASLWK...
1JWJ_2_k12
0
-3.3
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s88
P26987
[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][=...
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
LdQwAaLwLkLwEdQdQdDpGqKwTiLaAtSfViQdTdLdDdEpSvRvLaPdEaGaDfVwTkVfDqVfHfWwSaSfLdNdYlKlDqAlLcAvIrTgGvKhGpKcIqIaRdNdFpPtMaIgPaGgIqDwFtAwGgTaViRcTpSgEpDpPvRvFhHhAgGgQfEtVkLiLfTgGaWqGcVdGrErNhHhWhGhGrLlAaErQmAhRhVhKyGpDqWrLiVdAgMdPdQpGlLdDgAgRqKrAcMrIlIcGgTlAlGvFlTqAlMlLvCqVvMvAvLqEvDvAlGvVqRaPqQvDqGaEeIeVeVeTeGpAlSqGeGaVnGn...
LQALLLEQQDGKTLASVQTLDESRLPEGDVTVDVHWSSLNYKDALAITGKGKIIRNFPMIPGIDFAGTVRTSEDPRFHAGQEVLLTGWGVGENHWGGLAEQARVKGDWLVAMPQGLDARKAMIIGTAGFTAMLCVMALEDAGVRPQDGEIVVTGASGGVGSTAVALLHKLGYQVVAVSGRESTHEYLKSLGASRVLPRDEFAESRPLEKQVWAGAIDTVGDKVLAKVLAQMNYGGCVAACGLAGGFTLPTTVMPFILRNVRLQGVDSVMTPPERRAQAWQRLVADLPESFYTQAAKEISLSEAPNFAEAIINNQIQGRTL...
1O8C_1_k12
1
-12.3
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753
P0DTC1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdGaFdRdKqMdAaFaPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSpEpDcMqLaNdPhNdYsEvDvLsLcIvRvKdSdNqHvNsFiLfViQgAdGpNnVdQtLwRgVfIdGdHwSdMdQfNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKeFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPpNlFrTwIiKqGdSdFhLdNrGrSrCfGnStVwGtFwNdIdDdYaDrCyVtSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
7CUU_3_k12
0
-3
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s111
P13000
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH1][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring1][P]
CC1NC=C(COP(=O)(O)O)C(C)C1=O
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DLLSKFDGLIAERQKLLDSGVTDPFAIVMEQVKSPTEAVIRGKDTILLGTYNYMGMTFDPDVIAAGKEALEKFGSGTCGSRMLNGTFHDHMEVEQALRDFYGTTGAIVFSTGYMANLGIISTLAGKGEYVILDADSHASIYDGCQQGNAEIVRFRHNSVEDLDKRLGRLPKEPAKLVVLEGVYSMLGDIAPLKEMVAVAKKHGAMVLVDEAHSMGFFGPNGRGVYEAQGLEGQIDFVVGTFSKSVGTVGGFVVSNHPKFEAVRLACRPYIFTASLPPSVVATATTSIRKLMTAHEKRERLWSNARALHGGLKAMGFRLGT...
2W8T_1_k12
2
-6.5
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s545
P14489
[OH0][C@H1][CH0][Branch2][Ring1][=Branch1][CH0][=CH1][CH1][=CH0][Branch1][N][OH0][CH2][CH2][NH0][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH1][=CH1][Ring1][#C][=CH0][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][C@@H1][Ring2][Ring1][N][CH2][C@H1][Ring2][Ring1][=N][S@@][Branch1][...
COS(O)(O)[C@@H]1C[C@@H]2O[C@H]1C(c1ccc(OCCN3CCCCC3)cc1)=C2c1ccc(O)cc1
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SLALSLTADQMVSALLDAEPPILYSESMMGLLTNLADRELVHMINWAKRVPGFVDLTSHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSVVPSYDLLLEMLDA
5TN9_1_k12
1
-9.8
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5460538
P40261
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][Se][CH3]
C[Se]CC[C@@H](N)C(=O)O
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DKKIVVGATLVPGGELLEELKPLIKEKGYTLEVKNFDDYILPNEALNNGEIDANLFQHEPYLKEAVKAKGYKIMAGKKLYVCPAILYSYKIKSVDEFKKGDTIAISNNPSSCSKNLRYLESIGLLTLPKGDGLVSPKDIIENPKGIQFKELDIAQIPSSLPDVTAAFIDTTYAVPAGLDAKKNGIYTAPINDEYANLLAFRTEDKDSEKIKVLQDVLTSDKARSLIEEKYKGIVIPTF
4OTE_2_k12
0
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284
Q76LV2
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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GHMDDVLRRNPLFAALDDEQSAELRASMSEVTLARGDTLFHEGDPGDRLYVVTEGKVKLHRTSPDGRENMLAVVGPSELIGELSLFDPGPRTATGTALTEVKLLALGHGDLQPWLNVRPEVATALLRAVARRLRKTNDAMLVFSDGS
2PQQ_1_k12
0
-2.2
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5129204
P04585
[CH0][Branch1][#C][NH0][Branch1][O][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH3][H][=CH1][CH1][=CH1][CH0][=CH0][Ring1][=C][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CCNC(=O)Nc1cccc2ccccc12
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TSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDAR
4C4Z_1_k12
1
-8.1
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753
Q99XG5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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NMAIIKEFMRFKVHMEGSVNGHEFEIEGEGEGRPYEGTQTAKLKVTKGGPLPFAWDILSPQFSKAYVKHPADIPDYLKLSFPEGFKWERVMNFEDGGVVTVTQDSSLQDGEFIYKVKLRGTNFPSDGPVMQKKTMGWVASSERMYPEDGALKGESKQRLKLKDGGHYDAEFWTTYKAKKPVQLPGAYNVNIKLDITSHNEDYTIVEQYERAEGRHSTG
8B7G_2_k12
0
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174
P00338
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8FW6_2_k12
0
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90478325
P09386
[CH2][Branch2][Ring1][Branch1][CH2][CH0][Branch1][S][NH0][Branch1][C][H][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][=OH0][CH2][CH2][C@H1][C@@H1][C@H1][Branch1][=Branch1][CH2][S@@][Ring1][Branch1][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Ring1][#Branch2][H]
O=C(O)CCCCCNC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2C[S@@]1=O
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3WZO_3_k12
1
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90255
O60885
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COCCOCCOCCOCCOCCO
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5WCC_2_k12
0
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s609
P00489
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1BO4_2_k12
2
-6.9
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753
O34153
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3H46_2_k12
0
-4.8
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445184
O22476
[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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SQSLYREIHQLISFKDVLPDKNLLPDWSSNKNPCTFDGVTCRDDKVTSIDLSSKPLNVGFSAVSSSLLSLTGLESLFLSNSHINGSVSGFKCSASLTSLDLSRNSLSGPVTTLTSLGSCSGLKFLNVSSNTLDFPGKVSGGLKLNSLEVLDLSANSISGANVVGWVLSDGCGELKHLAISGNKISGDVDVSRCVNLEFLDVSSNNFSTGIPFLGDCSALQHLDISGNKLSGDFSRAISTCTELKLLNISSNQFVGPIPPLPLKSLQYLSLAENKFTGEIPDFLSGACDTLTGLDLSGNHFYGAVPPFFGSCSLLESLALS...
3RIZ_3_k12
0
-3.6
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449488
Q14416
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1]
C1CNCN1
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KFKNSTYSRSSVDVLYTFANCSGLDLIFGLNALLRTADLQWNSSNAQLLLDYCSSKGYNISWELGNEPNSFLKKADIFINGSQLGEDFIQLHKLLRKSTFKNAKLYGPDVGQPRRKTAKMLKSFLKAGGEVIDSVTWHHYYLNGRTATREDFLNPDVLDIFISSVQKVFQVVESTRPGKKVWLGETSSAYGGGAPLLSDTFAAGFMWLDKLGLSARMGIEVVMRQVFFGAGNYHLVDENFDPLPDYWLSLLFKKLVGTKVLMASVQGSKRRKLRVYLHCTNTDNPRYKEGDLTLYAINLHNVTKYLRLPYPFSNKQVDKY...
5E98_5_k12
0
-2.6
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8134
Q9UIC8
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
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PKVSVLITVTGVDQPGVTATLFEVLSRHGVELLNVEQVVIRHRLTLGVLVCCPADVADGPALRHDVEAAIRKVGLDVSIERSDDVPIIREPSTHTIFVLGRPITAAAFGAVAREVAALGVNIDLIRGVSDYPVIGLELRVSVPPGADGALRTALNRVSSEEHVDVAVEDYTLERRAKRLIVFDVDSTLVQGEVIEMLAAKAGAEGQVAAITDAAMRGELDFAQSLQQRVATLAGLPATVIDEVAGQLELMPGARTTLRTLRRLGYACGVVSGGFRRIIEPLAEELMLDYVAANELEIVDGTLTGRVVGPIIDRAGKATAL...
5JLR_3_k12
0
-2.9
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2W90_2_k12
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s192
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3BMN_3_k12
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17472
C7C422
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OCCOCCOCCOCCOCCOCCO
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4GYU_1_k12
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15600
P42196
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5JJN_1_k12
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s774
P24941
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11006912
P02945
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YRDYFVIRGGKPLTGKVKISGAKNAALPIMFATILTEEPCTITNVPDLLDVRNTLLLLRELGAELEFLNNTVFINPSINSFITNQEIIRRMRASVLSLGPLLGRFGRAVVGLPGGSIGARPIDQHLKFFKEAGADVEVREGYVYVNLKEKRRVHFKFDLVTVTGTENALLYLASVPEESILENIALEPEVMDLIEVLKKMGAHVKVEGRSAYVKGSENLKGFTHSVIPDRIEAGTFMVGAVLTDGEILLENARINHLRAVVEKLKLIGGEVVEENGNLRVFRKESLRACDIETQVYPGFPTDMQAQFMALLSVAKGKSRI...
3SWG_5_k12
1
-9.7
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s400
O14965
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RASTKVVVVGGGGTIGSSTALHLIRRGYTPSNITVLDVYKTPSLQSAGHDLNKIMSIRLRNGPDLQLSLESLDMWQNDELFKPFFHQVGMLDCSSSKEGIENLRRKYQTLLDAGIGLEKTNVWLESEDEILAKVPNFTREQVKGWKGLFCTDGGWLAAAKAINAIGIFLQDKGVKFGFGDAGTFQQPLFAADGKTCIGLETTDGTKYFADKVVLAAGAWSPTLVDLEDQCVSKAWVFAHIQLTPKEADAYKNVPVVYDGEYGFFFEPNEYGVIKVCDEFPGYSRFKLHQPYGAASPKMISVPRSHAKHPTDTYPDASEVT...
6IWE_1_k12
1
-14.2
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s915
Q9T0N8
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=N][=CH0][Ring1][Branch2][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH1][CH3][NH0][Branch1][C][H][CH2][NH0][Ring1][=C][H]
CC=CC=CNC1=C2NCNC2NCN1
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RPWPASLAALALDGKLRTDSNATAAASTDFGNITSALPAAVLYPSSTADLVALLSAANSTPGWPYTIAFRGRGHSLMGQAFAPGGVVVNMASLGDAAAPPRINVSADGRYVDAGGEQVWIDVLRASLARGVAPRSWTDYLYLTVGGTLSNAGISGQAFRHGPQISNVLEMDVITGHGEMVTCSKQLNADLFDAVLGGLGQFGVITRARIAVEPAPARARWVRLVYTDFAAFSADQERLTAPRSFGPMSYVEGSVFVNQSLATDLANTGFFTDADVARIVALAGERNATTVYSIEATLNYDNATAAAAAVDQELASVLGTL...
3BW7_2_k12
1
-7.5
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3084463
P29017
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7MX4_6_k12
2
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177
P49155
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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6WF5_1_k12
0
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75059367
P0DTC1
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6WKF_1_k12
1
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17775877
P02699
[C@H1][Branch1][Ring1][OH0][H][Branch1][Branch1][CH2][CH2][CH2][CH3][OH0][H]
CCCCC(O)O
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ALQEIEFTSHNGRDAIQAWAYEPVGTPTAVVQIIHGLGEHSRRYLHMISALLDAGFVVIADDHAGHGRTAMQSGVWADAGDNAAEVVISDELTLQQQLAGQFDDLPWVVFGHSWGSMIARAMATRPGTRLDGLALCGIVAQPRGFETTLDHKTLAKAMATAPTDPAPEALVAQMFDGFADRLSEDDGPTGWVARSKEVVADHGKDKFNNFGAPMSTRFLQGLADIYAMANGDSFYATMPNIPIVLFAGSEDPAGDFGTGVKAVAERLRRDGHNVELHLYDGLRHEVHNEPESRADVESSLVTFVDRVANR
6KHM_4_k12
0
-4.2
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444205
P0DI84
[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
DdRdNaPlLvEvEvClFlRpEdTpDcYlEvEvFlLlEvIcAlRqNpGaLfKaKaTaSpNdPaKfHeVeVeVeVeGaAqGaMlSlGrLlSlAlAqYlVrLsAvGvArGpHhKhVyTaVyLfEhAqSaEfRdAhGhGaRqVqRdTkHaRdNdSvKvElGfWdYiAdNgLfGaPdMfRkIdPfEpKvHlRsIsVlRvEsYlIcRvKvFlGpLwNdLkNdEwFfSaQaEdNdDqNlAaWwYeFqIeKpNnIqRiKdRgVnGvEvVcNlKqDaPvGcLsLnKpYqPdVwKdPpSvEcEgGrKpSaAlGlQrLlYvEsElSlLcGv...
DRNPLEECFRETDYEEFLEIARNGLKKTSNPKHVVVVGAGMSGLSAAYVLAGAGHKVTVLEASERAGGRVRTHRNSKEGWYANLGPMRIPEKHRIVREYIRKFGLNLNEFSQENDNAWYFIKNIRKRVGEVNKDPGLLKYPVKPSEEGKSAGQLYEESLGSAVKDLKRTNCSYILNKYDTYSTKEYLIKEGNLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVGGMDQLPTSMYRAIEEKVKFNARVIKIQQNANQVTVTYQTPEKDTSSNTADYVIVCTTSRAARRIQFEPPLPPKKQHALRSVHYR...
3KVE_2_k12
0
-3.2
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753
P07711
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDTGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFESTESDNNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV
2YJB_2_k12
0
-3
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11717641
Q6P9V9
[C@@H1][Branch1][P][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH0][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][C@H1][Branch2][Ring1][Ring1][CH0][=CH1][NH0][CH2][CH2][CH2][CH0][=CH0][Ring1][=Branch1][CH0][Ring1][=Branch2][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Ring2][Ri...
O=C1NC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@H]1c1c[nH]c2ccccc12
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MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYR...
5CB4_3_k12
1
-13.4
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8117
P21836
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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GAMSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSSGFRKMAFPSGKVEGC...
7LFP_2_k12
0
-3.1
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6665
Q45589
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][C@@H1][CH2][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
DdElVvWvVlVvGvMlGvIvVvMlSvLvIlVlLvAlIlVqFvGlNlVvLlVlIlTcAlIcAvKpFdEpRvLnQvTaVlTlNsYvFlIvTnSlLlAsCvAlDlLnVcMlGsLpAqVaVsPvFqGvAsAcHcIvLsMvKvMwWhTdFpGfNlFvWsClElFvWnTqSlIsDvVqLlCsVlTlAlSnIlElTsLlClVvIsAlVvDqRlYlFcAqIcTvSdPpFvKhYdQgSgLpLdTdKsNvKvAsRvVvIvIsLvMvVsWsIvVvSsGsLcTlSrFnLvPcIsQvMvHvWvYfRaAdTdHdQdEvAsIvNvCqYnApEdEg...
DEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCLNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSL...
5D5A_1_k12
2
-6.5
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446996
Q99289
[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
PdGdAdTdLdCdLdGdHdHdAfVdPpNfGfTaLfVaKdTdIpTpDdDrQtIfEgVfTrNdAwTdEwLqVaQaSeSdSfTpGqKaIaCaNcNpPdHwRhIeLdDeGqIvDqCdTdLpIvDcAlLlLqGaDqPpHvCnDvVvFqQqNfEfTfWgDqLeFyVeEdReSpKnAhFdSgNqCaYfPaYaDaVePdDpYpAvSvLvRsSwLqVvAqSqSqGgThLsEhFwIdTfEdGdFdTdWqTpGfVwTdQkNfGdGfSaNpAsCrKdRdGpPpGdStGhFhFrSpRfLwNiWwLtTfKgSdGpSqTaYqPdVkLdNkVdTkMd...
PGATLCLGHHAVPNGTLVKTITDDQIEVTNATELVQSSSTGKICNNPHRILDGIDCTLIDALLGDPHCDVFQNETWDLFVERSKAFSNCYPYDVPDYASLRSLVASSGTLEFITEGFTWTGVTQNGGSNACKRGPGSGFFSRLNWLTKSGSTYPVLNVTMPNNDNFDKLYIWGVHHPSTNQEQTSLYVQASGRVTVSTRRSQQTIIPNIGSRPWVRGLSSRISIYWTIVKPGDVLVINSNGNLIAPRGYFKMRTGKSSIMRSDAPIDTCISECITPNGSIPNDKPFQNVNKITYGACPKYVKQNTLKLATGMRNVPE
6TZB_3_k12
0
-4
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s214
Q06317
[NH0][Branch1][C][H][OH0][CH0][Branch1][O][CH0][=CH1][NH0][Branch1][C][H][CH1][=CH1][Ring1][=Branch1][=CH0][Branch2][Ring1][Ring1][CH2][OH0][CH0][=CH1][CH1][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][Ring1][#Branch2][CH1][Ring2][Ring1][Branch2][CH0][=CH0][Branch1][=Branch2][C@][Branch1][C][FH0]...
O=C(O)c1ccc(OCC2=C(c3cc[nH]c3)ONC2c2c(Cl)cccc2C(F)(F)F)cc1
TdEvIlEvHvLqVlQvSqVlClKvSlYcRvEvTlClQpLdRdLlEvDvLlLvRvQqRqSvNfIaFdSdRpEvErVlTvGvYlQlRpKdSaMlWqEvMvWlEqRqCvAvHvHvLlTlEsAqIlQvYsVlVlEsFsAqKvRsLrSpGlFlMvEvLaCpQpNqDlQnIlVlLlLsKlAqGfAsMvElVlVvLlVqRsMqClRsAqYaNdAlDvNvRlTwVgFdFdEpGrKhYtGyGhMlEsLsFnRvAnLnGvCpSsEvLlIsSvSlIsFsDvFlSsHnSlLnSvAvLlHvFqSdEsDsEnIsAsLlYvTsAnLlVsLrIlNd...
TEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLHKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS
7NPC_2_k12
1
-13.6
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447053
P06762
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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630263
Q0GXS4
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4ICC_1_k12
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7156967
P00396
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P18031
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O15382
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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8JE9_1_k12
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176
P02945
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH1]
CC(=O)O
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6SLF_1_k12
0
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s886
P05088
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CCN1c2cc(O)ccc2SC1CC(C)=O
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3ANQ_1_k12
2
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445395
P41921
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3CB0_1_k12
1
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1567
O52631
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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MVNVAINGFGRIGRLALRLMINNPEFNVVAINDLTDAKMLAHLFKYDSAQGRFDGEIEVKEGAFVVNGKEIKVTADAKPENLPWGELNVDIVLECTGFFASKKSASAHIAAGAKKVVISAPAGNDLPTVVYNVNHDILKAEDTVISGASCTTNCLAPMAKVLSDDFGLTKGFMTTIHSYTNDQNTLDAPHRKGDLRRARAAAASIIPNSTGAAKAIGLVIPELAGKLDGGAQRVPTITGSLTELVCTLSKKVTVDEVNAAMKAAATESFGYTEDEIVSCDIIGSSFGSLFDGTQTKVMEVNGEQLVKVAAWYDNEMSYTN...
7D1G_1_k12
0
-2.8
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444205
P0AGC3
[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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QRRLYDQAKAALAKGNSAPYMASRSALRDYPLEPYLAYDELTHRLKSASNEEVERFLTEHGDLPQIGWLKLRWLRLLADRGDWKTFVNYYDPKLNFTELDCLYGQYQLGHGQKAEGYATSERLWLVGKSQPAACDTLFGLWQGEGQLTEEKVWKRLKLAAEARNYSLASHLAQRLPTLGNQGALMVSVAQNPAQLSQTGRFSQRDHATADVVGLGLRRLARQDPEKALSLLDYYSSALPFSSDEKVAIAREIGLSLAKRFDPRALPLMTQYDPGLRDNTVTEWRTRLLLRLGRWDEAYALTRKLPQDLAATSRWRYWQAR...
6FCS_1_k12
0
-4.6
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7852
K9N638
[NH0][Branch1][C][H][Branch1][C][H][CH2][CH2][CH3]
CCCN
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LTIEVLVTVDGVNFRTVVLNNKNTYRSQLGCVFFNGADISDTIPDEKQNGHSLYLADNLTADETKALKELYGPVDPTFLHRFYSLKAAVHGWKMVVCDKVRSLKLSDNNCYLNAVIMTLDLLKDIKFVIPALQHAFMKHKGGDSTDFIALIMAYGNCTFGAPDDASRLLHTVLAKAELCCSARMVWREWCNVCGIKDVVLQGLKACCYVGVQTVEDLRARMTYVCQCGGERHRQLVEHTTPWLLLSGTPNEKLVTTSTAPDFVAFNVFQGIETAVGHYVHARLKLILKFDSGTVSKTSDWKCKVTDVLFPGQKYSSDCNM...
4RF1_2_k12
0
-2.2
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8GN0_12_k12
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444205
Q9H999
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1S4O_3_k12
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15906
Q0TEI3
[SH0][Branch1][Branch1][CH2][CH2][OH0][H][SH0][CH2][CH2][OH0][H]
OCCSSCCO
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3HXW_1_k12
0
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Q99447
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5PW3_1_k12
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446996
P32882
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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5NSC_3_k12
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753
P46873
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7A5E_1_k12
0
-2.8
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16495696
Q84HF5
[ClH0][CH0][=CH0][Branch1][C][CH3][CH0][=CH0][Branch1][=Branch1][CH1][=CH0][Ring1][#Branch1][CH3][OH0][CH2][CH0][=Branch1][C][=OH0][NH0][Ring1][#Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H]
Cc1cc2c(c(C)c1Cl)N(CC(=O)O)C(=O)CO2
RdQeVeTeIeIeGdAlGaLqAlGrTlLlVlAlRlLlLvAlRlNvGpWyQaVyNeLyFeEeRqRaPdDdPlRpIpEdTdGpAdRdSfIdNkLfAkLaAfEdRlGlAlHvAlLcRvLvAlGvLcEnRvEvVqLqAvEfAwVfMkMaRqGfReMwVeHdVdPpGpTdPdPtNdLgQdPgYlGdRdDdDvSvEhViIiWtSiIgNtRrDsRvLsNsRnIsLsLnDvGsAsEvAvAsGpAyShIyHhFyNqLwGhLwDdSeVaDdFvAvRqQqRkLtTwLiSdNgVpSvGgEdRiLdEmKdRhFgHfLaLyIeGfApDhGaCqNp...
RQVTIIGAGLAGTLVARLLARNGWQVNLFERRPDPRIETGARSINLALAERGAHALRLAGLEREVLAEAVMMRGRMVHVPGTPPNLQPYGRDDSEVIWSINRDRLNRILLDGAEAAGASIHFNLGLDSVDFARQRLTLSNVSGERLEKRFHLLIGADGCNSAVRQAMASVVDLGEHLETQPHGYKELQITPEASAQFNLEPNALHIWPHGDYMCIALPNLDRSFTVTLFLHHQSPASPSFAQLVDGHAARRFFQRQFPDLSPMLDSLEQDFEHHPTGKLATLRLTTWHVGGQAVLLGDAAHPMVPFHGQGMNCALEDAVA...
6FP1_3_k12
1
-7.5
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753
P23222
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GVGTWDLDLKTWALDWSDTARTLLGIGQDQPASYDLFLSRLEPDDRERVESAIKRVSERGGGFDVSFRVAGTSNAGQWIRARAGLIRDEAGTARHLSGIFLDIDEEKQVEGALRTRETHLRSILHTIPDAMIVIDGHGIIQLFSTAAERLFGWSELEAIGQNVNILMPEPDRSRHDSYISRYRTTSDPHIIGIGRIVTGKRRDGTTFPMHLSIGEMQSGGEPYFTGFVRDLTEHQQTQARLQELQSELVGVGTWDLDLKTWALDWSDTARTLLGIGQDQPASYDLFLSRLEPDDRERVESAIKRVSERGGGFDVSFRVAG...
8JS7_1_k12
0
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8117
P00720
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3N2M_4_k12
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s1117
P03367
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O=C(O)C1=CC=C2CC=CC=C2N1
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4JKU_3_k12
2
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174
P52895
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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71463585
P10533
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4JVG_1_k12
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174
Q08881
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3C8V_1_k12
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s622
P50264
[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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SPAKKKVIIIGAGIAGLKAASTLHQNGIQDCLVLEARDRVGGRLQTVTGYQGRKYDIGASWHHDTLTNPLFLEEAQLSLNDGRTRFVFDDDNFIYIDEERGRVDHDKELLLEIVDNEMSKFAELEFHQHLGVSDCSFFQLVMKYLLQRRQFLTNDQIRYLPQLCRYLELWHGLDWKLLSAKDTYFGHQGRNAFALNYDSVVQRIAQSFPQNWLKLSCEVKSITREPSKNVTVNCEDGTVYNADYVIITVPQSVLNLSVQPEKNLRGRIEFQPPLKPVIQDAFDKIHFGALGKVIFEFEECCWSNESSKIVTLANSTNEFV...
3CNT_2_k12
1
-14.3
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s570
Q99XG5
[CH0][Branch1][C][FH0][=CH0][Branch1][N][CH0][=CH1][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][CH1][=CH0][NH0][Branch1][=Branch1][C@@H1][CH2][CH2][Ring1][Ring1][CH0][=Branch1][C][=OH0][CH1][NH0][Branch1][C][H][CH1][=CH1][NH0][Ring1][=Branch1][CH0][Ring1][=C][=CH1][Ring2][Ring1][#Branch2]
O=C1C2NC=CN2c2cc(F)c(C3=CCNC=C3)cc2N1C1CC1
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NERNITSEMRESFLDYAMSVIVARALPDVRDGLKPVHRRILYGLNEQGMTPDKSYKKSARIVGDVMGKYHPHGDSSIYEAMVRMAQDFSYRYPLVDGQGNFGSMDGDGAAAMRYTEARMTKITLELLRDINKDTIDFIDNYDGNEREPSVLPARFPNLLANGASGIAVGMATNIPPHNLTELINGVLSLSKNPDISIAELMEDIEGPDFPTAGLILGKSGIRRAYETGRGSIQMRSRAVIEERGGGRQRIVVTEIPFQVNKARMIEKIAELVRDKKIDGITDLRDETSLRTGVRVVIDVRKDANASVILNNLYKQTPLQT...
6FQS_1_k12
2
-6.4
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8117
P0DTC1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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GAMSGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCS
7LDX_1_k12
0
-2.9
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30583
Q6L5H6
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[CH1][=Branch1][C][=OH0][CH3]
CC=O
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4KBX_1_k12
0
-2.1
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s1007
Q9BXR3
[CH0][Branch1][Ring1][OH0][CH3][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][Branch2][NH0][Branch1][C][H][CH0][=CH0][Branch1][=Branch1][C@@H1][Branch1][C][FH0][FH0][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH2][CH0][Ring1][O][=CH0][Ring2][Ring1][C][SH0][CH2][C@@H1][CH2][CH2][NH0][Branch1][C][H][CH2][CH2][Ring1][#Br...
COC1=CC(C(F)F)=C2Nc3ccc(OC)cc3C(SCC3CCNCC3)=C2C1
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7DHC_1_k12
1
-10.5
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s613
P40805
[CH0][=Branch1][=C][=CH1][CH2][CH2][CH2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][NH0][Branch1][C][H][CH0][Branch1][Branch2][CH2][NH0][Branch1][C][H][OH0][H][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring2][Ring1][=Branch2]
ONCC1=C(O)C=CC(=CCCCCN2CCOCC2)N1
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6EWK_3_k12
1
-8.1
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5997
O43613
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH0][=CH1][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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DYEDEFLRYLWRDYLYPKQYEWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFIVNLSLADVLVTAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVKVLTLSFIALDRWYAICHPLLFKSTARRARGSILGIWAVSLAIMVPQAAVMECSSVLPELANRTRLFSVCDERWADDLYPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRQKQMRARRKTAKMLMVVLLVFALCYLPISVLNILKRVFGMFRQASDREAVYACFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFGIDCSFWNESYLT...
6V9S_1_k12
2
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948619
Q2FUW1
[C@@][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][C@@H1][CH2][CH2][CH2][CH2][Ring1][Branch1][Branch1][Ring1][OH0][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
O=C(O)[C@@](O)(c1ccccc1)C1CCCC1
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GRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEP
7OF8_1_k12
2
-5.9
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447053
Q76LV2
[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
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EVGVCYGMQGNNLPPVSEVIALYKKSNITRMRIYDPNQAVLEALRGSNIELILGVPNSDLQSLTNPSNAKSWVQKNVRGFWSSVRFRYIAVGNEISPVNRGTAWLAQFVLPAMRNIHDAIRSAGLQDQIKVSTAIDLTLVGNSYPPSAGAFRDDVRSYLNPIIRFLSSIRSPLLANIYPYFTYAGNPRDISLPYALFTSPSVVVWDGQRGYKNLFDATLDALYSALERASGGSLEVVVSESGWPSAGAFAATFDNGRTYLSNLIQHVKRGTPKRPKRAIETYLFAMFDENKKQPEVEKHFGLFFPNKWQKYNLNFS
4HPG_1_k12
0
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s657
P04062
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CC1NC=C(COP(=O)(O)O)C(C)C1=O
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2YHK_2_k12
1
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153835436
Q643C8
[CH0][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][C@H1][Branch1][C][CH3][CH0][=CH0][CH0][=Branch1][=Branch1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch2][=Branch1][C][=OH0][CH0][=CH0][Branch1][C][CH3][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH1][Ring1][#Branch2]
Cc1c(N)cccc1C(=O)N[C@H](C)c1cccc2ccccc12
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7KRX_2_k12
1
-10.2
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679
Q95460
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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4B1C_1_k12
0
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8117
Q5RFW0
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4OSG_4_k12
0
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679
Q9Z0Y8
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6S9Z_2_k12
0
-2
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679
Q460N3
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7OTF_1_k12
0
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174
Q9L9E7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4E31_1_k12
0
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7048808
Q27564
[C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][C@@H1][Branch2][Ring1][Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch2][CH2][C@@H1][Ring2][Ring1][C][OH0][H]
Cc1cn([C@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O
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5FUW_1_k12
1
-8.2
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679
P00396
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5RYZ_2_k12
0
-2.3
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s198
O60885
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8GRI_1_k12
1
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764714
P09651
[CH0][Branch1][=Branch1][C@H1][Branch1][C][CH3][CH3][=CH1][CH1][=CH0][Branch1][=C][CH2][NH0][CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH2][Ring1][Branch2][CH1][=CH1][Ring2][Ring1][C]
CC(C)c1ccc(CN2CCC(O)CC2)cc1
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9F4W_1_k12
2
-6.4
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7DMW_1_k12
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7X52_1_k12
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5O42_3_k12
1
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444205
Q29122
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1CX2_1_k12
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60210952
P14340
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Cc1c(C(=O)NCc2cccc3ccccc23)oc2cccc(OC3CCNCC3)c12
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4B11_1_k12
1
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s590
P29473
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CC1=CC(CCC2=CC(CCC3=CC(N)NC(C)=C3)=CNC2)NC(N)=C1
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3N6G_5_k12
1
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s704
Q76NL8
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O=C(CC(c1ccccc1)c1ccccc1)NC[C@@H](O)CNCC1CCCCC1
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7Q1O_4_k12
1
-9.9
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