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
311
P61589
[C@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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MDDETLRLQFGHLIRILPTLLEFEKKGYEPSLAEIVKASGVSEKTFFMGLKDRLIRAGLVKEETLSYRVKTLKLTEKGRRLAECLEKCRDVLDETLRLQFGHLIRILPTLLEFEKKGYEPSLAEIVKASGVSEKTFFMGLKDRLIRAGLVKEETLSYRVKTLKLTEKGRRLAECLEKCRDVLG
2PG4_3_k12
0
-4.8
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s628
P29475
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CN(C)CCc1cc(F)c(F)c(CCC2C=C(C(F)F)C=C(N)N2)c1
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8FGM_1_k12
1
-10.1
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s397
Q9Q2W5
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[NH3+][C@@H](CC[C@@H](O)[C@@H]([NH3+])COS(O)(O)O)C(=O)O
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LTLPGTASAPEFRLIDIDGLLNNRATTDVRDLGSGRLNAWGNSFPAAELPAPGSLITVAGIPFTWANAHARGDNIRCEGQVVDIPPGQYDWIYLLAASERRSEDTIWAHYDDGHADPLRVGISDFLDGTPAFGELSAFRTSRMHYPHHVQEGLPTTMWLTRVGMPRHGVARSLRLPRSVAMHVFALTLRTAAAVRLAEVELWTRDLGSCLHGTLATALIRDGHDPVTVLGAPWEFRRRPGAWSSEEYFFFAEPDSLAGRLALYHPFESTWHRSDGDGVDDLREALAAGVLPIAAVDNFHLPFRPAFHDVHAAHLLVVYRI...
7WUX_2_k12
2
-5.9
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176
P17164
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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1ECV_2_k12
0
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s246
P43478
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4P3R_2_k12
1
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679
Q99704
[OH0][=S@][Branch1][C][CH3][CH3]
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P11838
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P52895
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7ZAK_1_k12
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753
P01911
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6DUB_1_k12
0
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75015658
Q6NSJ0
[CH1][=Branch2][Ring1][Ring2][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][CH2][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
CC(C)=CCCC(C)=CCCC(C)=CCOC(CO)CO
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7CC3_3_k12
1
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s827
P30419
[C@@H1][Branch2][Ring1][O][NH0][Branch2][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][C@H1][CH2][C@@][Branch1][=Branch2][CH2][NH0][Branch1][C][CH3][CH2][Ring1][Branch1][CH2][Ring1][Branch2][H][Branch1][#Branch1][CH2][C@H1][Branch1][C][CH3][CH3][CH0][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][C@H1][Branch1][Ring2][C...
CC(C)C[C@@H](NC(=O)OC1CC2(C1)CN(C)C2)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
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7T43_3_k12
1
-7.3
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679
P9WJJ3
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5REX_1_k12
0
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753
E9Q238
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GSASCLELALEGERLCKSGDCRAGVSFFEAAVQVGTEDLKTLSAIYSQLGNAYFYLHDYAKALEYHHHDLTLARTIGDQLGEAKASGNLGNTLKVLGNFDEAIVCCQRHLDISRELNDKVGEARALYNLGNVYHAKGKSFPEDVRNALQAAVDLYEENLSLVTALGDRAAQGRAFGNLGNTHYLLGNFRDAVIAHEQRLLIAKEFGDKAAERRAYSNLGNAYIFLGEFETASEYYKKTLLLARQLKDRAVEAQSCYSLGNTYTLLQDYEKAIDYHLKHLAIAQELKDRIGEGRACWSLGNAYTALGNHDQAMHFAEKHLE...
4G2V_1_k12
0
-3.3
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s454
P16442
[OH0][CH2][CH2][OH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1][CH1][=CH0][Branch2][Ring1][N][CH0][=CH1][SH0][CH0][=CH0][Ring1][Branch1][OH0][CH0][Branch1][N][NH0][CH2][CH2][NH0][Branch1][C][H][CH2][CH2][Ring1][#Br...
O=C(NCC1=CC=CNC1)c1cc(-c2csc3c(=O)cc(N4CCNCC4)oc23)cc2c1OCCO2
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6X7B_1_k12
1
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s304
P43235
[NH0][Branch2][Ring1][=C][CH2][C@@H1][Branch2][Ring1][Ring1][NH0][Branch1][#C][CH0][=Branch1][C][=OH0][OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H][CH2][C@H1][Branch1][C][CH3][CH3][CH2][C@@H1][Branch2][Ring2][=Branch2][NH0][Branch2][Ring2][Ring2][CH0][=Branch1][C][=OH0][C@H1][Branch1][#Branch1][CH2][C...
CC(C)C[C@@H](CN1C[C@@H](O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CCNC=C2)C1)NC(=O)OCc1ccccc1
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1AU4_1_k12
1
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122667
Q6P9V9
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COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
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5XLT_1_k12
1
-10.1
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s1022
P9WPS1
[NH0][Branch1][C][H][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH0][CH1][Ring1][=Branch2][CH1][=CH1][CH0][Branch1][C][IH0][=CH1][Ring1][#Branch1]
COC1=CC=C2C=C(I)C=CC2N1
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4V1H_1_k12
0
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22123098
Q00511
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7H89_2_k12
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155570084
P08482
[NH0][Branch1][#C][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][OH0][Ring1][=Branch1][CH2][CH2][NH0][Branch2][Ring1][C][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH2][CH2][Ring2][Ring1][#Branch1]
Cc1ccc(C(=O)N2CCN(C(=O)NCC(F)(F)F)CC2)o1
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5S97_1_k12
1
-8.4
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8117
A0A649V088
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4ZQB_3_k12
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174
803084
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3W1W_2_k12
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3776
P16932
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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5JJG_1_k12
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753
A8A2L0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SSHHHHHNSMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQVAKNMMQAFFFDLQAIN...
8OPW_1_k12
0
-3.9
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125132
P40149
[CH2][Branch2][Ring1][Ring2][CH2][NH0][Branch1][C][H][C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H][CH2][NH0][Branch1][C][H][C@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCC(CO)(CO)NCCCNC(CO)(CO)CO
VdEaLkTdDaGlFlHvVlLlIlDlAlLcKvMlNqDvIaDqTeMaYeGeVaVdGdIpPpIcTpNvLsAvRvMvWsQvDvDvGpQgRyFyYfSyFfRpHaEqQlHlAsGqYlAlAqSqIlAlGqYlIqEpGlKfPaGrVeCyLeTfVeSaAqPpGrFlLvNsGnVlTvSsLlAlHvAsTaTlNqClFgPqMyIeLyLeSyGeSySeEdRpEvIcVlDvLvQvQvGpDdYdErErMdDpQsMqNvVvAsRvPvHrCwKpAhSrFeReIdNdSeIsKlDcIsPnIvGqIvAlRvAsVrRlTrAqVnSeGqRrPhGgGyVyYyVy...
VELTDGFHVLIDALKMNDIDTMYGVVGIPITNLARMWQDDGQRFYSFRHEQHAGYAASIAGYIEGKPGVCLTVSAPGFLNGVTSLAHATTNCFPMILLSGSSEREIVDLQQGDYEEMDQMNVARPHCKASFRINSIKDIPIGIARAVRTAVSGRPGGVYVDLPAKLFGQTISVEEANKLLFKPIDPAPAQIPAEDAIARAADLIKNAKRPVIMLGKGAAYAQCDDEIRALVEETGIPFLPMGMAKGLLPDNHPQSAAATRAFALAQCDVCVLIGARLNWLMQHGKGKTWGDELKKYVQIDIQANEMDSNQPIAAPVVGDI...
2JI6_1_k12
0
-4.2
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679
Q27082
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdLdRdRfGaIkYwHqIkEaNqApGlVaPgSwAtIfDfLqKpDpGlSdSlSdDaGpTgPaItVaGtWaQhFdTdPpDlTaIpNpWqHgQrLiWwLgAwEaPdIePpNpVdApDqTkFtTfLtCaNgLfFaSnGrTfYtMfDfLfYvNvGlSdSlEdAaGfTtAtVtNhGtWhQhGdTdAgFhTdTpNpPqHrQrLmWwTrIwKdKdSaSqDvGrTaSwYiKwIiQaNrYpGrSnKrTfFtVfDfLqVpNpGsDdSnShDgGgAgKtItAhGtWhTdGdTdWrDyEdGdNpPsHrQrKtWiYgFtNhRgMqSkVdSfSpAv...
SLRRGIYHIENAGVPSAIDLKDGSSSDGTPIVGWQFTPDTINWHQLWLAEPIPNVADTFTLCNLFSGTYMDLYNGSSEAGTAVNGWQGTAFTTNPHQLWTIKKSSDGTSYKIQNYGSKTFVDLVNGDSSDGAKIAGWTGTWDEGNPHQKWYFNRMSVSSAEAQAAIARNPHIHGTYRGYILDGEYLVLPNATFTQIWKDSGLPGSKWREQIYDCDDFAIAMKAAVGKWGADSWKANGFAIFCGVMLGVNKAGDAAHAYNFTLTKDHADIVFFEPQNGGYLNDIGYDSYMAFY
5D63_1_k12
0
-2.3
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s1095
Q9Y233
[ClH0][CH0][=CH1][CH1][=CH0][CH0][=Branch2][Ring2][C][=CH0][Branch1][=N][OH0][CH0][=CH0][Branch1][C][ClH0][CH1][=CH1][CH1][=CH1][Ring1][#Branch1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Branch1][C][CH3][NH0][Ring2][Ring1][Ring1][H][CH2][Ring2][Ring1][Branch2]
CC1=C(C(=O)O)C(Oc2ccccc2Cl)=C2CC(Cl)=CC=C2N1
GdSdHdMlCcDpAlFvVaGaTkWkKkLwVdSdSkEdNcFpDlDvYlMvKvElLvGvVaGdFdAvTvRsKvVvAvGvMpAwKiPwNmTwIgIwSdVdNdGpDqVkIiTkLiKwTiEdStTpFpKdNiTfEiIdSiFdIgLaGpQdEwFdDwEgVqTdArDsDgRdKtVwKiSwThIwThLdDdGpGsVkLiVwHiVwQtKdWdDpGnKfSiTkTiLwKiRwKdRdEdDpDqKwLtVwLiEwLiVdMgKvGhVdTtCmTiRiViYiEhRhAd
GSHMCDAFVGTWKLVSSENFDDYMKELGVGFATRKVAGMAKPNTIISVNGDVITLKTESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTLKRKREDDKLVLELVMKGVTCTRVYERA
7FWQ_1_k12
1
-9.8
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s803
P48633
[CH1][Branch1][=C][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][Ring2][CH2][CH1][=OH0][CH1][Branch1][#C][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][CH3][OH0][H][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][#Branch2][H]
C[C@@H](O)[C@H](N)C1NC(Cc2ccc(O)cc2)C(=O)N1CC=O
KdGlEvEvLlFqTqGdVkVaPkIaLwVeEkLeDwGeDaVaNaGnHdKtFwSiVkRiGkEiGfEiGaDhAlTcNqGqKkLtTwLmKkFmIfCtTpTvGfKaLdPqVwPaWpPvTvLcVpTvTvLrVaQcClFsSaRhYePdDpHvMfKvRlHqDrFqFqKsSqAlMpPqElGfYwVkQkEwRkTwIkSdFwKvDvDaGkTiYkKtTkRiAwEtVfKhFdEdGpDrThLtVyNiRyImEyLiKyGiIdDgFgKdEcDcGdNcItLsGvHvKqLfEdYdNfSdTfWfGaSaPlGfWvVvRlLvAvLlClLvTlGlLlVvLlSl...
KGEELFTGVVPILVELDGDVNGHKFSVRGEGEGDATNGKLTLKFICTTGKLPVPWPTLVTTLVQCFSRYPDHMKRHDFFKSAMPEGYVQERTISFKDDGTYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNSTWGSPGWVRLALCLTGLVLSLYALHVKAARARDRDYRALCDVGTAISCSRVFSSRWGRGFGLVEHVLGQDSILNQSNSIFGCIFYTLQLLLGCLRTRWASVLMLLSSLVSLAGSVYLAWILFFVLYDFCIVCITTYAINVSLMWLSFRKVQENSHNVYITADKQKNGIKANFKIRHNVED...
6WV3_3_k12
1
-8.6
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s148
P02883
[NH0][Branch2][Ring2][=Branch2][CH0][=Branch1][C][=OH0][NH0][CH2][CH2][NH0][Branch2][Ring1][=Branch2][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH0][Ring1][O][Ring1][#Branch1][CH2][CH2][Ring2][Ring1][Ring2][Branch1][C][H][CH0][=CH0][Branch1][C][ClH0][CH0]...
O=C(Nc1cccc(Cl)c1Cl)N1CCN(S(=O)(=O)c2cccc3c2=CCNC=3)CC1
VdPvTvGdGdDdDdPpTcKpIvApMdLdGfLaTaFlDvDqVwLdLfLaPfAdAdSaDpVdLaPlAvNqAfDqTqSwSfQdLpTfKlKpIdRiLwKsVhPqLeVeSaSdAqMdDqTlVfTdEfAlRlMnAqIlAvMqAqRvAlGgGhMgGyVeLhHhRdNlLdPdVlAvEvQrAlAvQsVlElTvVsKvRvSvGdGnLgLaVyGeAyAeVfGeVlGdDpDcArWvEvRsAvMvAsLnRvDvAsGpVhDaVeLyVeVhDdTdAlHaAcHqNdRvKsVnLlDvMvVqHlRvLcKcTvTpVvGvDvErIhEaVyVeGyGdNdVd...
VPTGGDDPTKIAMLGLTFDDVLLLPAASDVLPANADTSSQLTKKIRLKVPLVSSAMDTVTEARMAIAMARAGGMGVLHRNLPVAEQAAQVETVKRSGGLLVGAAVGVGDDAWERAMALRDAGVDVLVVDTAHAHNRKVLDMVHRLKTTVGDEIEVVGGNVATRAAAAALVEAGADAVKVGVGPGSICTTRVVAGVGAPQITAILEAVAACAPHGVPVIADGGLQYSGDIAKALAAGASTAMLGSLLAGTAESPGELILVNGKQFKSYRGMGSLGAMQLVPEGIEGRVPFRGPLSTVIHQLVGGLRAAMGYTGSATIEELQ...
6D4S_2_k12
1
-8.7
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1...
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P04058
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1JRB_1_k12
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s78
P04936
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GPRVDFPRKLLTFKEKLGEGFGEVHLCEVEGMSANQPVLVAVKMLRADANKNARNDFLKEIKIMSRLKDPNIIHLLAVCITDDPLCMITEYMENGDLNQFLSRHQPTVSYTNLKFMATQIASGMKYLSSLNFVHRDLATRNCLVGKNYTIKIADFGMSRNLYSGDYYRIQGRAVLPIRWMSWESILLGKFTTASDVWAFGVTLWETFTFCQEQPYSQLSDEQVIENTGEFFRDQGRQTYLPQPAICPDSVYELMLSCWRRDTKNRPSFQEIHRLL
7AYM_1_k12
1
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444205
P20760
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7XOI_1_k12
0
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s560
Q07422
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6AOH_3_k12
1
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1NEK_3_k12
0
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s364
Q47PU3
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2YM1_3_k12
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32838
P05091
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NC(N)=[NH2+]
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1O01_2_k12
0
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679
Q6T1W8
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5R5B_1_k12
0
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s575
P11838
[ClH0][CH0][=CH1][CH1][=CH0][Branch1][#Branch1][OH0][C@H1][Branch1][C][CH3][CH3][CH0][=CH0][Ring1][#Branch2][CH1][=CH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][SH0][Ring1][N]
CC(C)Oc1ccc(Cl)c2cc(C(N)=[NH2+])sc12
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8C04_2_k12
2
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5288845
P22906
[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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NATFGMGDRVRKKSGAAWQGQIVGWYCTNLTPEGYAVESEAHPGSVQIYPVAALERIN
2RK1_1_k12
0
-3.1
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753
P54635
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HMAGVLTENLVLQKTKVDSIQRVRKLNVCAAQLSDIGVLRRACNLEVLSLSLNELSELGVLENCPRLSELYLRKNRVEDLNQVLHLSDAPNLTVLTLTENPICQDPNYRRFVIAAVGSLQRLDDIDILPQEREEAYRVFPNLHAIAPPPSLYCDPAKGKIR
8AXJ_1_k12
0
-3.1
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s340
P0C0Y8
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1IQR_1_k12
1
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s870
O15382
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9IXR_1_k12
2
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753
P28720
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7XQK_1_k12
0
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176
Q9RDE9
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3VDG_2_k12
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174
P00520
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8SZE_1_k12
0
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s716
P9WGR1
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5OIN_1_k12
1
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753
P21340
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8OSP_1_k12
0
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174
P0DTD1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8B54_2_k12
0
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679
P69912
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7A1C_1_k12
0
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39981
P27708
[CH0][=Branch1][C][=OH0][Branch2][Ring1][Branch1][NH0][Branch1][C][H][C@@H1][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H][CH2][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O
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5G1N_1_k12
1
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444766
P18031
[NH0][Branch1][C][H][CH2][CH0][=CH0][Branch1][Branch1][CH2][CH2][Ring1][#Branch1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Branch1][#C][NH0][Branch1][O][CH0][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][OH0][H][H][SH0][Ring2][Ring1][Ring1]
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7MNA_2_k12
1
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445318
O50131
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2BCC_3_k12
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753
O05306
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7W2I_2_k12
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s613
P24670
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6SFG_1_k12
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P49257
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P49155
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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B0U232
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8BQJ_3_k12
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60149330
P45481
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C[C@H]1Nc2c(cccc2C(=O)NCCCN2CCCc3ccccc32)NC1=O
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4NYW_3_k12
1
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5280343
P26987
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O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
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6B1D_1_k12
1
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s100
Q04771
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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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2E8S_1_k12
1
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444205
P0DSE1
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7N2N_1_k12
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444205
P19549
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4DKQ_1_k12
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s312
P27909
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COC1=C(CC(C)C)NC=CN1
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1DZK_1_k12
2
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753
O60885
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4ERT_1_k12
0
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444205
P24071
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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8SM2_2_k12
0
-4.4
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s639
P0DTC1
[NH0][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][C@][Branch1][Ring1][OH0][CH3][CH2][CH2][OH0][CH0][=CH0][Ring1][Branch2][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][Branch1][C][H][CH0][=CH0][CH0][=Branch1][=Branch2][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1][CH1][=CH0][Branch1][C][FH0][CH1][=CH...
CO[C@@]1(C(=O)NC2=c3ccc(F)cc3=CNC2)CCOc2ccc(Cl)cc21
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCpTdSpEvDcMqLaNpPpNpYsEvDvLsLvIvRpKdSdNqHvNrFiLwViQgAdGpNnVdQtLwRgVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQdTkFwSkVwLqAfCdYaNnGsShPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYdDrCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGSGFRKMAFPSGKVEGCMV...
7GLC_2_k12
1
-7.9
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s819
Q6N8N2
[C@H1][Branch2][Ring1][#Branch1][C@H1][SH0][C@@][Branch1][C][CH3][Branch1][C][CH3][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Ring1][O][H][Branch2][Ring1][C][NH0][Branch1][=C][CH0][=Branch1][C][=OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H][CH1][=OH0]
CC1(C)S[C@H]([C@H](C=O)NC(=O)Cc2ccccc2)N[C@H]1C(=O)O
TdQcAvVvEvAqGvEvKvTlVvEvQvFlVqQvAcLvNqKvGvDnYlNlKvAnAlEvMlTfSdKdKpAdApNpKaSaApLdShEsKvEvIsLsDvKvYcQcNvIvYcGvAvAfDvVkKhGdLkQdIwSdNdLkKdVwDaKcKdDdDpSfTkYiSkFiSkYtKfAiKkMiNaTtSlLfGgEiLqKgDgLfSiYaKiGfTtLwDgRaNpDpGhQhTiTgItNrWhQdPlNcLvVnFgPnEpMgEhGdNlDkKdVkSdLwTdTwQdEfAaAaRfGaNfIeIaDeRqNvGrEhPgLfAkThTkGdKkLfKwQwLkGwVfVaPqSq...
TQAVEAGEKTVEQFVQALNKGDYNKAAEMTSKKAANKSALSEKEILDKYQNIYGAADVKGLQISNLKVDKKDDSTYSFSYKAKMNTSLGELKDLSYKGTLDRNDGQTTINWQPNLVFPEMEGNDKVSLTTQEAARGNIIDRNGEPLATTGKLKQLGVVPSKLGDGGEKTANIKAIASSFDLTEDAINQAISQSWVQPDYFVPLKIIDGATPELPAGATIQEVDGRYYPLGEAAAQLIGYVGDITAEDIDKNPELSSNGKIGRSGLEMAFDKDLRGTTGGKLSITDADGVEKKVLIEHEVQNGKDIKLTIDAKAQKTAFDS...
8F3W_1_k12
1
-7.3
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s683
P71063
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Ring2][#C][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@][Branch1][C][CH3][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][CH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH2][CH2][CH0][Branch1][=Branch2][NH0][Branch1][C][H][CH2][CH2][SH0][H...
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
AdSdLwAdIpGdGaVeVeIeIeGdGqGdGpHlAvKlVqVlIcEvSlLcRvAlCvGvEgTdVyAtAaIyVaDyApDvPqTdRdAaVhLvGnVhPyVrVhGyDhDpLvAcLlPlMvLcRvEvQvGpLhSaReLyFaVyArIdGlDqNqRvLvRsQvKvLvGvRvKvAsRvDvHsGrFhSfLaVaNeArIaHhPpSqAeVaVeSdPpSqVeRaLeGeEgGnVeAyVhMgAhGqVeAyIaNeAhDnSeWyIaGeDhLnAeIyIeNdTaGnAeVyVhDyAyDqCeRyLeGyAaArCdHyLeGePhAcSeAyLeAeGyGqVeSyVe...
ASLAIGGVVIIGGGGHAKVVIESLRACGETVAAIVDADPTRAVLGVPVVGDDLALPMLREQGLSRLFVAIGDNRLRQKLGRKARDHGFSLVNAIHPSAVVSPSVRLGEGVAVMAGVAINADSWIGDLAIINTGAVVDADCRLGAACHLGPASALAGGVSVGERAFLGVGARVIPGVTIGADTIVGAGGVVVRDLPDSVLAIGVPAKIKGD
4EAB_2_k12
2
-6.7
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176
P45697
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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NSVRDAYIAGPHNCVYECARNEYCNDLCTKNGAKSGYCQWVGKYGNGCWCIELPDNVPIRVPGKCH
1ZVE_1_k12
0
-2.5
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753
P52700
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGASAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLL...
8HXI_2_k12
0
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90655273
P9WPP7
[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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ATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPNP...
6RQ1_1_k12
0
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174
O00560
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
NdTqRcNqFaSqLpPnQlLlQvNpLdPpIdEpElAsRvIlVvAvDlAcLqAdVpHpArTdSpRvQsIlDvSvAsAlSvKvLlAlAvLlAlElAcGvLlKvGpDpRvQvAsYvAlAvYsQlQsLlLlYlVsLlSlLgSgDdDpVvAsTrAnQvTsRsRvWvLsAnRvAsInYvRvVnEvEvRvFpMfPdAfApDpLdSpRaAfLdSdElEvDvFlQvKvRvLvEvQvEvIvAvAvQlSpRpEcRpHdPpMvSnQvYcVlFlSvGlSnAaSdRlAvQlLvQlVlFvLlRvHlQvWlFlRvTqFqRcLpYlRvDlAlAvDlLl...
NTRNFSLPQLQNLPIEEARIVADALAVHATSRQIDSAASKLAALAEAGLKGDRQAYAAYQQLLYVLSLSDDVATAQTRRWLARAIYRVEERFMPAADLSRALSEEDFQKRLEQEIAAQSRERHPMSQYVFSGSASRAQLQVFLRHQWFRTFRLYRDAADLLVNLTDVDEAAALARYLYGELGEEDEKGSHPRLLAKLLEAIGLEADFQAVSTMPEEIAYLNNRARAFRHAEVGWGLAVFYITELVVNHEKLYRALLQAGLSEDQAEYYKVHISLVPPRAKREWQLIARRIPDVQFQNAFLTSLSQHFRVERAYYDAIWEE...
3BJD_1_k12
0
-3.3
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[0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
174
P44783
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
PdPdGdPdPdGdPdRdGdPdPdGdPdPdGdVdPdGdPdPdGdPdPdGdPdGdPdPdGdPdPdGdPdPdGdPdRdGdPdPdGdPdPdGdVdPdGdPdPdGdPdPdGdPdGdPdPdGd
PPGPPGPRGPPGPPGVPGPPGPPGPGPPGPPGPPGPRGPPGPPGVPGPPGPPGPGPPG
6W46_1_k12
0
-1.8
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0]
753
O95819
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
KdAlTlCvLvGlMvDvKpIcTqQfRfKfTfQaIeIeCeTeIaGaPpSqCqNqNaVlEvSsLlIlGlLlIvDvKlGgMhSaVeAyReLyNeFvSlHdGdDdHpEvSsHvFvKsTsLvQvNsInRvEvAsAvKvAvRpPvHqSgTfVyGaIyMeLyDeTdKnGfPqEfIkRwTkGaMaLeEdGvGhKdPwIdEwLdKaAfGfQaTkLaKkIeTfTqDpYrSpMdLhGhNySrErCyIiSyCmSvYqSqLcLpPlKvSwVdQdIqGfSwTwVkLdIkAqDlGrSfLfSiTwQgVfLdEdIgGdDnDgFmItViCtKgVgLhNh...
KATCLGMDKITQRKTQIICTIGPSCNNVESLIGLIDKGMSVARLNFSHGDHESHFKTLQNIREAAKARPHSTVGIMLDTKGPEIRTGMLEGGKPIELKAGQTLKITTDYSMLGNSECISCSYSLLPKSVQIGSTVLIADGSLSTQVLEIGDDFIVCKVLNSVTIGERKNMNLPGCKVHLPIIGDKDRHDIVDFALKYNLDFIALSFVQNGADVQLCRQIISENTQYSNGIPSSIKIISKIENLEGVINFDSICSESDGIMVARGDLGMEIPPEKIFVAQKCMISKCNVAGKPVVTATQMLESMIKSNRPTRAEMTDVANA...
4DRS_2_k12
0
-4.3
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
174
P9WP23
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdMqReVeGeVeLeGqAcKvGdKqVlGnAvTvMqVvRvAvVqAvApAdDpDvLhTdLySqAyEyLdDyApGpDdPdLpScLsLcTvDvGsNvThEqVeVyIeDyFdThHePlDvVcVvMlGvNvLlElFvLcIlDvNvGlIhHeAyVeVyGqTyTdGpFdTdAvEvRsFlQvQvVsElSvWsLlVvAvKvPqNqThSfVyLeIyAePpNaFlAfIvGlAlVqLvSlMlHvFvAlKlQvAcAqRqFvFfDlSaAkEaVkIeEkLeHaHaPqHvKdApDdApPpSgGrTsArAlRsTsAvKvLsIsAlEvAsRcKvGpLpPd...
GMRVGVLGAKGKVGATMVRAVAAADDLTLSAELDAGDPLSLLTDGNTEVVIDFTHPDVVMGNLEFLIDNGIHAVVGTTGFTAERFQQVESWLVAKPNTSVLIAPNFAIGAVLSMHFAKQAARFFDSAEVIELHHPHKADAPSGTAARTAKLIAEARKGLPPNPDATSTSLPGARGADVDGIPVHAVRLAGLVAHQEVLFGTEGETLTIRHDSLDRTSFVPGVLLAVRRIAERPGLTVGLEPLLDL
5TJY_2_k12
0
-2.3
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s686
P02945
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4C68_3_k12
1
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s692
P02766
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4IKK_1_k12
2
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18609349
P86993
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5T5J_1_k12
2
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54676101
Q9YHT2
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O=C(O)C=C(O)C(=O)O
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2FBW_6_k12
2
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s121
P09467
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COC1=CC=C(c2cc(OC)cc3c2OC(NS(=O)(=O)c2cc(Cl)ccc2Cl)N3)CN1
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DVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGSKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYAKDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHSAD...
2FIE_1_k12
1
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444205
P17412
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7VLE_2_k12
0
-3.4
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177
O51933
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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GGTLAIQAQGDLTLAQKKIVRKTWHQLMRNKTSFVTDVFIRIFAYDPSAQNKFPQMAGMSASQLRSSRQMQAHAIRVSSIMSEYVEELDSDILPELLATLARTHDLNKVGADHYNLFAKVLMEALQAELGSDFNEKTRDAWAKAFSVVQAVLLVKHG
1HLB_1_k12
0
-1
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199
P42556
[NH0][Branch1][C][H][Branch1][#Branch2][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=NH0][H]
N=C(N)NCCCCN
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8ASZ_4_k12
2
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311
B4RCS3
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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6SMF_2_k12
2
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679
P00363
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7B1T_2_k12
0
-1.7
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s355
P28720
[CH3][NH0][CH1][Branch1][=C][SH0][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][Ring1][S][C@H1][Branch1][C][CH3][NH0][Branch2][Ring1][#Branch1][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=C...
C[C@H](NC(=O)c1ccccc1C(F)(F)F)C1NNC(SCc2ccc(F)cc2)N1C
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PSPYVEFDRRQWRALRMSTPLALTEEELVGLRGLGEQIDLLEVEEVYLPLARLIHLQVAARQRLFAATAEFLGEPQQNPDRPVPFIIGVAGSVAVGKSTTARVLQALLARWDHHPRVDLVTTDGFLYPNAELQRRNLMHRKGFPESYNRRALMRFVTSVKSGSDYACAPVYSHLHYDIIPGAEQVVRHPDILILEGLNVLQTGPTLMVSDLFDFSLYVDARIEDIEQWYVSRFLAMRTTAFADPESHFHHYAAFSDSQAVVAAREIWRTINRPNLVENILPTRPRATLVLRKDADHSINRLRLRKL
4BFU_1_k12
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