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
s483
E3W205
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COC(=O)Nc1ccc2c(c1)NC(=O)CCC=CC[C@@H](NC(=O)C=Cc1cc(Cl)ccc1N1CNNN1)[C@@H]1NC=C2N1
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IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
5TKT_2_k12
1
-13.1
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79015
Q8ZL58
[CH2][Branch1][Ring1][OH0][H][OH0][H]
OCO
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1VGI_1_k12
0
-1.9
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8172
P04058
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5E4T_8_k12
0
-2.8
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s1012
Q9HKS9
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3OZ2_4_k12
1
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s163
P0DTC1
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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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MKTQVAIIGAGPSGLLLGQLLHKAGIDNVILERQTPDYVLGRIRAGVLEQGMVDLLREAGVDRRMARDGLVHEGVEIAFAGQRRRIDLKRLSGGKTVTVYGQTEVTRDLMEAREACGATTVYQAAEVRLHDLQGERPYVTFERDGERLRLDCDYIAGCDGFHGISRQSIPAERLKVFERVYPFGWLGLLADTPPVSHELIYANHPRGFALCSQRSATRSRYYVQVPLSEKVEDWSDERFWTELKARLPSEVAEKLVTGPSLEKSIAPLRSFVVEPMQHGRLFLAGDAAHIVPPTGAKGLNLAASDVSTLYRLLLKAYREG...
1DOC_2_k12
1
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176
P13516
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4Y3D_3_k12
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s866
Q9KQH9
[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][=N][CH1][Branch1][Branch1][CH2][CH2][SH0][CH3][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][#Branch2][H]
CSCCC(N)C1NC(Cc2ccc(O)cc2)C(=O)N1CC=O
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NMAIIKEFMRFKVHMEGSVNGHEFEIEGEGEGRPYEGTQTAKLKVTKGGPLPFAWDILSPQFSKAYVKHPADIPDYLKLSFPEGFKWERVMNFEDGGVVTVTQDSSLQDGEFIYKVKLRGTNFPSDGPVMQKKTMGWVASSERMYPEDGALKGESKQRLKLKDGGHYDAEFWTTYKAKKPVQLPGAYNVNIKLDITSHNEDYTIVEQYERAEGRHSTGG
8B65_4_k12
2
-6.1
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679
O14733
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6YZ4_3_k12
0
-2.5
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139588671
P19549
[CH1][=CH1][CH0][=CH0][Branch1][O][CH1][=CH0][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][C@H1][Branch1][Ring1][OH0][H][C@@][Branch1][C][CH3][Branch1][=Branch2][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][OH0][Ring2][Ring1][Branch1]
CC(C)=CCC[C@@]1(C)Oc2ccc(C(=O)O)cc2C[C@@H]1O
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6ISL_1_k12
1
-9.4
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s26
P0A334
[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...
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7KI9_1_k12
1
-11.9
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8117
P20533
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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SYRVVAYYISAGAYGRSYFPSDIDYSKVTHINYAFANIKDGEVVVGDPGVDDGGKNNFTALRKAKKAHPHLRNLISVGGWSWSSGFSDAAATPEARKRFADSAVAFIRKYGFDGVDIDWEYPVEGGAENMKHRPEDKQNYTLLTRSLREALDTAGKADGKYYELTTAVWGNDKFIANTEMDKVSRDFDFINVMSYDFNGTWNKFSGHNAPFVNDPAYDKPGIGKTFNVVSAVEAYLKAGVPADKLVVGVPLYGYSWKGCAAGERNGEYQDCNGKGRGTWEDGNLDFTDIEKNLLNKKGFKRYWNDTAKAAYLYNAETGEF...
6KXN_1_k12
0
-3.1
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s519
P03951
[NH0][Branch1][C][H][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][CH1][=OH0]
NC(=[NH2+])NCCCCNC=O
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IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGERNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
3BG8_1_k12
2
-5.2
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176
A8AWU7
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5EQ3_1_k12
0
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679
P11838
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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8Q0W_1_k12
0
-1.9
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164575880
P22629
[CH0][Branch2][Ring2][N][NH0][CH2][C@@H1][C@@][Branch1][C][CH3][Branch1][C][CH3][C@@H1][Ring1][Branch1][C@H1][Ring1][Branch2][CH0][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][C@H1][Branch1][Ring2][CH2][OH0][H][CH2][C@@H1][CH2][CH2][NH0][Branch1][C][H][CH0][Ring1][=Branch1][=OH0][=OH0][=Branch1][C][=OH0][C@@H1][Branch...
CC(C)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CO)C[C@@H]1CCNC1=O)C2(C)C)C(C)(C)C
SdGaFdRdKqMdAaFaPdScGvKlVqElGlCqMwVkQwVkTaCaGdTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRqHcVnIlCdTdSpEvDcMqLaNdPhNdYsEvDvLsLpIvRpKdSdNqHvNrFiLwViQgApGdNpVdQtLwRgVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAgMqRfPnNlFrTwIiKqGdSdFhLdNgGrSrCfGnStVwGtFwNdIdDdYaDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLAGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
7S75_1_k12
1
-8.3
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s706
P32882
[C@@H1][Branch1][Ring2][CH2][OH0][H][NH0][Branch1][C][H][C@@H1][Branch2][Ring1][Branch2][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH0][Ring1][=Branch1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Ring1][Branch2][=OH0][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][Branch2][OH0][H]
O=C1NCNc2c([C@@H]3N[C@@H](CO)[C@@H](O)[C@H]3O)c[nH]c21
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NLLRHLKISKEQITPVVLVVGDPGRVDKIKVVCDSYVDLAYNREYKSVECHYKGQKFLCVSHGVGSAGCAVCFEELCQNGAKVIIRAGSCGSLQPDLIKRGDICICNAAVREDRVSHLLIHGDFPAVGDFDVYDTLNKCAQELNVPVFNGISVSSDMYYPNKIIPSRLEDYSKANAAVVEMELATLMVIGTLRKVKTGGILIVDGCPFKWDEGDFDNNLVPHQLENMIKIALGACAKLATKYANLLRHLKISKEQITPVVLVVGDPGRVDKIKVVCDSYVDLAYNREYKSVECHYKGQKFLCVSHGVGSAGCAVCFEELC...
1NW4_2_k12
1
-8.7
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76003244
P9WGR1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH1][=CH1][OH0][H]
OC=COCCO
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IAAHKGVNQAPVPLKMERVGPHDVHIEMTAQITDIEIDKGKIYKAWTFNGQAPGPLVVVNEGDTIHFTLKNMDPVVPHSMDFHAVHASPSKDFIDVMPNKSGTFTYPANKPGVFMYHCGTKPVLQHIANGMHGVIIVKPKNGYPTDKEVDREYVLIQNEWYKYNDMNDFQNGVPSYVVFSSKALKPGDPNTNGDTFTLKEKPLLAKVGEKIRLYINNVGPNEVSSFHVVGTVFDDVYLDGNPNNHLQGMQTVMLPASGGAVVEFTVTRPGTYPIVTHQFNHAQKGAVAMLKVTETGED
3WNI_2_k12
0
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79015
P15090
[CH2][Branch1][Ring1][OH0][H][OH0][H]
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7FXQ_2_k12
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s139
C5D4V7
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1WZN_1_k12
1
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s650
Q04957
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6PW3_1_k12
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s613
P07206
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COc1ccc(N[C@H]2C=c3[nH]c(C4=CNNC4)cc3=CN2)cc1OC
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4C4E_3_k12
1
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79015
Q61166
[CH2][Branch1][C][OH1][OH0][H]
OCO
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7FWZ_2_k12
0
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176
P22256
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1K2U_3_k12
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753
331078
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4CBP_1_k12
0
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5288845
P36837
[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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3RLI_1_k12
0
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s949
P17989
[NH0][Branch1][Ring1][CH1][=OH0][C@H1][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH2][CH2][C@@H1][Branch1][S][NH0][Branch1][C][H][OH0][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][CH2][Ring2][Ring1][=Branch1]
NC(=O)[C@@H]1CC[C@@H](NOS(O)(O)O)CN1C=O
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EPMANIVEKAVQPLLEEYRIPGMAVAVLKEGKPHYFNYGVANRESGRRISERTLFEIGSVSKTFTATLGTYAVVKGGFRLDDKVSQHAPWLQNSAFDRVTMAQLATYSAGGLPLQFPDAVDSNERMRQYYRQWSPLYAAGTHREYSNPSIGLFGHLAASTLGQPFRQLMSQTLLPKLDLQHTYLEVPDAAMVDYAYGYSKEDKPVRVNPGVLADEAYGIKTSAADLIKFVGANMTGSGDKAVQQALAMTRTGFYSVGEMTQGLGWESYAYPVTEQALLAGNSPAVSFKANPVKPFVAPRVMGNERLYNKTGSTNGFGAYV...
6FM7_1_k12
2
-6.2
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1014
P44849
[CH2][Branch1][#Branch2][CH2][N@+1][Branch1][C][CH3][Branch1][C][CH3][CH3][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H]
C[N+](C)(C)CCOP(=O)(O)O
RdEaHaWaApTdRlLvGlLlIlLlAlMlAlGlNqAqVfGaLcGlNqFqLfRvFqPlVlQlAcAlElNlGfGaGqAqFlMvIvPlYlIvIvAlFcLvLlVpGlIqPlLlMlWlIlElWlAlMlGlRqYvGqGlAqQvGlHaGlTfTqPlAvIsFlYcLvLlWpRpNdRnFvAsKnIlLlGsVlFlGlLqWlIqPlLlVlVlAlIlYvYlVlYlIvElSlWvTlLvGlFlAlIvKcFlLvVvGpLpVaPfEaPaPdTqDdPpDcSsIlLqRvPrFlKvEvFvLvYcSqYqIlGaVqPdKdGpDhEdPfIwLrKdPhSdLpFs...
REHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAIKFLVGLVPEPPTDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGVANAVAIAKAGAFNLGFITL...
3USL_1_k12
0
-2.9
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8141
Q9K9B2
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCCC
NdSvEvLlNlTvKqIlVlNvRqGlKvEvFlFlGvSlIcSpGpEpKaPfSpLqFcNdKpGvAaWlMsGnKvAqMlDlWvScMlQvNdEvQlFsKvIvQlMvFlRlFcVlDqVlFvPvSlLqTpTdSlKvLsLvTvEqHsIcRcEqYsFpGvGvGsAvVvLvNvKvVvLvTvSvNrIsEvEvMlAvRvQlFfIfVqGaEaTaTlKvEsAnVvKvNsLqEvKvLvRvKvDvGqFaAaAaVaVeDeVaLqGfEfAlTaLqSfEqEvEqAlEvVvYrTlNvTrYlLvEvLnLlEvAvLcKlKvEcQlGqSvWdKqGaLrPdGaKd...
NSELNTKIVNRGKEFFGSISGEKPSLFNKGAWMGKAMDWSMQNEQFKIQMFRFVDVFPSLTTSKLLTEHIREYFGGGAVLNKVLTSNIEEMARQFIVGETTKEAVKNLEKLRKDGFAAVVDVLGEATLSEEEAEVYTNTYLELLEALKKEQGSWKGLPGKGGDPGLDWGHAPKVNIAVKPTALFCLANPQDFEGSVVAILDRMRRIFKKVMELNGFLCIDMESYRHKEIILEVFRRLKLEYRDYPHLGIVLQAYLKDNDKDLDDLLAWAKEHKVQISVRLVKGAYWDYETVKAKQNDWEVPVWTIKAESDAAYERQARKI...
4NMC_3_k12
2
-5
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782662
P30920
[ClH0][CH0][=CH1][CH1][=CH1][CH0][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][=CH1][Ring1][=N]
Clc1cccc(CN2CCOCC2)c1
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGpThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSvEvDcMqLaNpPhNdYsEvDvLsLcIvRpKdSdNlHvNrFiLwViQgArGpNnVdQtLwRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNsPpKsThPfKaYeKdFfVdRaIdQaPfGlQaTkFwSkVwLqAqCdYaNnGrSgPgSdGdViYgQmCwAtMcRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5REI_2_k12
0
-4.1
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174
O94315
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdNaPqFqHaEpLpEaPqGaPdEdVaPpEqVkVgYkAfLfIfEaIfPwKwGpSaRqNfKdYwEaLqDdKrKpTpGrLdLiKdLrDpRdVgLqYpSdPpFdFtYqPrVfDrYkGgIaIrPhQqTfWaYfDqDvGgDdPgFaDiIeMgVeIhMdRpEgPtVdYdPhLrTdIiIfEtAwRgPfIwGkIkMwKfMkEdDkSlGnDtKtDrWiKyVtLyAtVyPgVpEpDpPvYvFcNpDvWrKrDkIpSvDvVdPdKpAvFsLvDvEvInAlHvFcFqQcRpYrKcEvLvQvGvKiThTmKdItEpGgWmGgNgArEvEvAsKr...
MNPFHELEPGPEVPEVVYALIEIPKGSRNKYELDKKTGLLKLDRVLYSPFFYPVDYGIIPQTWYDDGDPFDIMVIMREPVYPLTIIEARPIGIMKMEDSGDKDWKVLAVPVEDPYFNDWKDISDVPKAFLDEIAHFFQRYKELQGKTTKIEGWGNAEEAKREILRAIEMYKEKFGKMNPFHELEPGPEVPEVVYALIEIPKGSRNKYELDKKTGLLKLDRVLYSPFFYPVDYGIIPQTWYDDGDPFDIMVIMREPVYPLTIIEARPIGIMKMEDSGDKDWKVLAVPVEDPYFNDWKDISDVPKAFLDEIAHFFQRYKELQ...
5UCQ_1_k12
0
-2.5
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s448
P11838
[C@@H1][Branch2][Ring1][=C][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
VdEdAfIaKaRwGdTkVkIwDwHfIfPaAaQpIcGvFvKvLvLcSvLqFvKvLlTpEpTdDpQwRdIkTdIkGdLhNqLdPqSdGvEvMrGrRgKgDiLmIiKtItEhNpTyFdLdSdElDqQrVqDqQvLcAcLqYrAgPqQaAiTwVmNfRtIhDhNrYsEdVgVpGdKiSdRgPhSdLhPhEqRkIdDkNaVwLwVdCdPpNdSpNpCfIcSvHvApEdPpVdSiSwSmFwAgVwRdKqRdAdNnDfIiAwLtKqCtKpYtCpErKdEiFdStHvNvVpVtLhAtNd
VEAIKRGTVIDHIPAQIGFKLLSLFKLTETDQRITIGLNLPSGEMGRKDLIKIENTFLSEDQVDQLALYAPQATVNRIDNYEVVGKSRPSLPERIDNVLVCPNSNCISHAEPVSSSFAVRKRANDIALKCKYCEKEFSHNVVLAN
4KGV_1_k12
2
-5
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44588263
P30376
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O=C[C@@H](O)[C@H](O)[C@@H](O)COP(=O)(O)O
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1FWW_1_k12
2
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174
P00734
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6T7H_3_k12
0
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753
Q24498
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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NVPVTGVTVNPTTAQVEVGQSVQLNASVAPSNATNKQVTWSVSGSSIASVSPNGLVTGLAQGTTTVTATTADGNKAASATITVAPAPSTVIVIGDEVKGLKKIGDDLLFYVNGATFADLHYKVNNGGQLNVAMAPTGNGNYTYPVHNLKHGDTVEYFFTYNPGQGALDTPWQTYVHGVTQGTPE
7R3T_1_k12
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176
P14618
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5G30_2_k12
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13148255
Q7JYX0
[CH3][N@+1][Branch1][C][CH3][Branch1][C][CH3][OH1]
C[N+](C)(C)O
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7N9K_2_k12
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87088071
P27000
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N[C@@H](CO)CCC(=O)O
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2DXI_1_k12
2
-5.3
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s695
P35120
[C@@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][O][H][NH0][Branch1][C][H][CH2][Ring1][S][C@H1][Branch1][Ring1][O...
N[C@@H]1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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RQQLALLSVSEKAGLVEFARSLNALGLGLIASGGTATALRDAGLPVRDVSDLTGFPEMLGGRVKTLHPAVHAGILARNIPEDNADMNKQDFSLVRVVVCNLYPFVKTVSSPGVTVPEAVEKIDIGGVALLRAAAKNHARVTVVCDPADYSSVAKEMAASKDKDTSVETRRHLALKAFTHTAQYDAAISDYFRKEYSKGVSQLPLRYGMNPHQSPAQLYTTRPKLPLTVVNGSPGFINLCDALNAWQLVKELKQALGIPAAASFKHVSPAGAAVGIPLSEEEAQVCMVHDLHKTLTPLASAYARSRGADRMSSFGDFIALS...
1G8M_1_k12
1
-10.2
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s697
P02945
[NH0][Branch1][S][CH2][CH0][=CH0][Branch1][C][CH3][CH1][=CH1][CH0][Branch1][C][CH3][=CH1][Ring1][Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][NH0][Branch1][C][H][CH1][Ring2][Ring1][Ring1][CH2][OH0][H]
Cc1ccc(C)c(CN2c3ccccc3NC2CO)c1
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TPSDKPVAHVVANPQAEGQLQWLNRRANALLANGVELRDNQLVVPSEGLYLIYSQVLFKGQGCPSHVLLTHTISRIAVSYQTKVNLLSAIKSPCKPWYEPIYLGGVFQLEKGDRLSAEINRPDYLDFAESGQVYFGIIALPSDKPVAHVVANPQAEGQLQWLNRRANALLANGVELRDNQLVVPSEGLYLIYSQVLFKGQGCPSHVLLTHTISRIAVSYQTKVNLLSAIKSPCAKPWYEPIYLGGVFQLEKGDRLSAEINRPDYLDFAESGQVYFGIIALKPVAHVVANPQAEGQLQWLNRRANALLANGVELRDNQLVV...
6OOY_2_k12
1
-11.3
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753
P74102
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
DdTdIdCdIdGdYdHdAfNdNdSfTqDdTfVqDqTdVdLvEdKgNtVfTgVfThHfSwVdNfLqLaEdDeSdHfNdGqKaLqCeRaLaKvGpIwAaPeLaQeLfGpKlCeNdIpAqGqWlLqLqGaNqPqEaCtDdPdLdLdPqVkRdSfWgSqYaIyVeEdTaPpNnSnEpNgGhIdCqYfPaGaDaFaIpDpYpEvEvLvRqEvQvLvSqSfVwSgSmFkEgRkFdEfIqFaPaKpEvSpSqWqPpNqHwNdTfNqGdVfTaApAsCrSdHdEpGnKhStShFgYhRpNfLwLtWaLtTwEhKhEpGqSaYqPdKkLh...
DTICIGYHANNSTDTVDTVLEKNVTVTHSVNLLEDSHNGKLCRLKGIAPLQLGKCNIAGWLLGNPECDPLLPVRSWSYIVETPNSENGICYPGDFIDYEELREQLSSVSSFERFEIFPKESSWPNHNTNGVTAACSHEGKSSFYRNLLWLTEKEGSYPKLKNSYVNKKGKEVLVLWGIHHPPNSKEQQNLYQNENAYVSVVTSNYNRRFTPEIAERPKVRDQAGRMNYYWTLLKPGDTIIFEANGNLIAPMYAFALSRGFGSGIITSNASMHECNTKCQTPLGAINSSLPYQNIHPVTIGECPKYVRSAKLRMVTGLRNI...
5W6T_1_k12
0
-3.6
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753
P0A433
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdRaReLeVeIeVeEaSdPpTlKlAqRvKlLlAcSvYqLpGdSpGrYyIhVyEdShSqRvGqHaIfRkDdLqPaRpAdApSvDqVdPdApKvYcKpSvQpPpWcArRnLlGqVfNdVlDvApDlFgEhPgLrYiIgIgSdPpEvKrRpSvTvVlSvEvLvRlGvLvLlKvDpVhDqEeLyYeLyAeTyDeGqDaRlEsGsElAlIrAvWvHvLnLcEvTsLnKvPhRpIhPyVyKfRyMfVyFfHfEfIrTdEnPvArIsRvAvAsAvEvHpPgRdDpLrDqIvDlLsVpDlAlQvEvTlRvRsIsLvDqRsLvYvGqYv...
GRRLVIVESPTKARKLASYLGSGYIVESSRGHIRDLPRAASDVPAKYKSQPWARLGVNVDADFEPLYIISPEKRSTVSELRGLLKDVDELYLATDGDREGEAIAWHLLETLKPRIPVKRMVFHEITEPAIRAAAEHPRDLDIDLVDAQETRRILDRLYGYEVSPVLWKKVAPKLSAGRVQSVATRIIVARERDRMAFRSAAYWDILAKLDASVSDPDAAPPTFSARLTAVAGRRVATGRDFDSLGTLRKGDEVIVLDEGSATALAAGLDGTQLTVASAEEKPYARRPYPPFMTSTLQQEASRKLRFSAERTMSIAQRLYE...
5D5H_1_k12
0
-2.7
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174
P24941
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
NdQeIkDeLwNeVwTfCwRaYfAqGqVkFiHwVtEaKiNpGpRdYqSqIaSfRvTqErAqAqDlLqClQvAlFqNvSwTgLfPaTdMlDvQsMvKqLnAsLlSvKqGpFdEfTdCqRwYwGaFdIhEvGpNfVtVwItPaRaIdHaPqNdAcInCrAlAnNrHdThGgVtYrItLdVdTdSdNpTdSgHtYtDiThYmCiFgNhAnSvAdPdPrEgEtDgCgTdSdVdTaDdLrPrNrSfFaDaGaPaVyTwIyTwIyVaNyRpDvGgTdRiYhStKdKgGgEhYrRrTdHdQpEvDsId
NQIDLNVTCRYAGVFHVEKNGRYSISRTEAADLCQAFNSTLPTMDQMKLALSKGFETCRYGFIEGNVVIPRIHPNAICAANHTGVYILVTSNTSHYDTYCFNASAPPEEDCTSVTDLPNSFDGPVTITIVNRDGTRYSKKGEYRTHQEDI
5SBR_2_k12
0
-2.5
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s108
P04850
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3UWE_1_k12
1
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444205
Q6P988
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4UYW_2_k12
0
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1243054
P30656
[OH0][=CH0][Branch2][Ring1][C][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH0][Ring1][#Branch1][ClH0][CH0][=CH1][CH1][=CH0][Branch1][=N][NH0][Branch1][C][H][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH3][CH1][=CH1][Ring1][N]
CS(=O)(=O)Nc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1
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6V37_3_k12
1
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s596
P00183
[C@H1][Branch1][Ring1][CH2][CH3][Branch2][Ring1][Ring2][CH2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH2][CH2][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][Ring1][Branch2][=CH1][NH0][Branch1][C][H][NH0][Ring1][=Branch1][H]
CC[C@@H](CNC(=O)CCC1CCCCC1)NC1NCNC2NNC=C21
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7FRC_1_k12
1
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753
P23526
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5K4W_1_k12
0
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177
Q07889
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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3P34_1_k12
0
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s17
Q9RZA4
[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
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5EE3_1_k12
0
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753
P06745
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4FLO_2_k12
0
-3.1
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439352
P22734
[C@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][SH0][H]
O[C@H](CS)[C@@H](O)CS
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5P8W_1_k12
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8117
P49008
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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8CGW_3_k12
0
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90655273
P20449
[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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3M5M_2_k12
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s441
P51763
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1EYS_6_k12
1
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8200
O75636
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4YK5_1_k12
0
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8117
P9WNL1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4L4H_2_k12
0
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s161
Q498M4
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COc1ccc([C@H](NC(=O)c2ccc(=O)[nH]c2)C(=O)Nc2ccc(C(C)C)cc2)cc1
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6R7A_1_k12
1
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8914
P50128
[CH2][Branch1][=Branch1][CH2][CH2][CH2][OH0][H][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCO
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6A93_1_k12
0
-3.1
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7P8B_1_k12
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193894
Q06187
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6U3Y_2_k12
0
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753
P48740
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4I4K_2_k12
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679
P29597
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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EDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPR...
7QVZ_2_k12
0
-2.3
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s711
B9K712
[CH0][Branch1][#Branch1][CH0][=Branch1][Ring1][=CH1][CH3][CH3][=CH1][CH1][=CH0][Branch1][S][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][CH1][=CH1][Ring1][=Branch2][SH0][Ring2][Ring1][C]
CC=C(C)c1ccc(-c2ccc(N(C)C)cc2)s1
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7LSQ_1_k12
1
-7.9
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s607
P18654
[CH2][NH0][Branch1][C][H][CH1][=CH1][CH0][Branch2][Ring1][=Branch1][CH0][=CH1][CH1][=CH0][Branch1][N][NH0][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][CH1][=CH1][Ring1][=N][=CH0][Ring2][Ring1][Ring2][CH0][=CH1][CH0][Branch1][C][FH0][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][C][FH0][=CH1][Ring1][#Branch...
CN1CCN(c2ccc(C3=C(c4cc(F)c(O)c(F)c4)CNC=C3)cc2)CC1
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THHVKEGHEKADPSQFELLKVLGQGSFGKVFLVKKISGSDARQLYAMKVLKKATLKVRDRVRTKMERDILVEVNHPFIVKLHYAFQTEGKLYLILDFLRGGDLFTRLSKEVMFTEEDVKFYLAELALALDHLHSLGIIYRDLKPENILLDEEGHIKLTDFGLSKESIDHEKKAYSFCGTVEYMAPEVVNRRGHTQSADWWSFGVLMFEMLTGTLPFQGKDRKETMTMILKAKLGMPQFLSPEAQSLLRMLFKRNPANRLGAGPDGVEEIKRHSFFSTIDWNKLYRREIHPPFKPATFYFDP
4NUS_1_k12
1
-10
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174
Q9UKK9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5QJ5_2_k12
0
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s722
Q01853
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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PNRLIVDEAINEDNSVVSLSQPKMDELQLFRGDTVLLKGKKRREAVCIVLSDDTCSDEKIRMNRVVRNNLRVRLGDVISIQPCPDVKYGKRIHVLPIDDTVEGITGNLFEVYLKPYFLEAYRPIRKGDIFLVRGGMRAVEFKVVETDPSPYCIVAPDTVIHCEGEPIKREDEEESLNEVGYDDIGGCRKQLAQIKEMVELPLRHPALFKAIGVKPPRGILLYGPPGTGKTLIARAVANETGAFFFLINGPEIMSKLAGESESNLRKAFEEAEKNAPAIIFIDELDAIAPKREKTHGEVERRIVSQLLTLMDGLKQRAHVI...
6HD0_1_k12
1
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448032
P77258
[CH2][Branch1][=N][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
CCOCCOCCOCCOCCOCCOCCOCCO
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4AWU_3_k12
0
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135074
P29274
[C@@H1][Branch1][=Branch2][SH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3][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][Ring2][Ring1][#Branch1]
CCCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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6JLJ_2_k12
0
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s686
P0A017
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MTLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFESIGKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIFGGQTLFEEMIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHTFLHLIRKKLVPR
6PR7_1_k12
1
-11.7
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526557
P22303
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOCCOCCOCCOCCO
EdDdAvElLqLwVfTaVaRpGqGgRiLeRgGwIdRwLdKdTfPpGlGgPiVkStAkFfLaGfIaPaFqAfEdPqPcMaGqPlRsRqFlLaPaPtEhPgKdQhPhWdSpGdVyVdDyArTyTdFhQdSaVaCeYdQaYdVaDdTdLpYpPpGpFfEpGqTrEvMlWfNgPgNpRhEhLySdEsDrCfLwYgLkNmVkWmTaPgYpPsRqPaTpSaPaTfPaVeLeVeWeIeYeGdGdGlFlYgSgGgAdScSpLrDpVlYnDdGqRtFvLlVcQsAlElRgThVmLyVmSyMtNhYfRhVgGfAcFrGqFaLqAdLqPpGp...
EDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVG...
6WUZ_3_k12
0
-3.4
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753
O58056
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
VdVaMlIdKwLaRdDpEdLaGdTaAeTpTdDvSrAaQaKeIeLeLeLeGdSqGaEpLlGlKqEvIlAlIvElAcQvRvLvGrVhEaVyVeAyVeDeRaYdApNpAhPlAnMvQvVsAhHpRySyYdVhGdNqMqMlDdKlDvFvLvWvSvVvVcEvRvEpKvPhDqAeIyIePyEpIdElArIhNnLlDvAsLqFqEvFcEvKvDvGrYhFhVyVaPqNhAsRvAqTsWvIqAqMlHfRqEvRsLfRvEcTcLlVcKpEqAlKnVfPaTaSfRdYkMdYkAdTpTdLlDvEsLqYlEvAgCdEvKvIlGaYpPqCkHfTk...
VVMIKLRDELGTATTDSAQKILLLGSGELGKEIAIEAQRLGVEVVAVDRYANAPAMQVAHRSYVGNMMDKDFLWSVVEREKPDAIIPEIEAINLDALFEFEKDGYFVVPNARATWIAMHRERLRETLVKEAKVPTSRYMYATTLDELYEACEKIGYPCHTKAIMSYFVKGPEDIPKAWEKIIVEEHIDFDVEVTELAVRHFDENGEIVTTFPKPVGHYQIDGDYHASWQPAEISEKAEREVYRIAKRITDVLGGLGIFGVEMFVKGDKVWANEVSPRPHDTGMVTLASHPPGFSEFALHLRAVLGLPIPGEWVDGYRLFP...
2CZG_1_k12
0
-3.4
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146018243
Q06187
[NH0][Branch1][Branch1][CH2][CH2][OH0][CH3][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@][Branch1][Branch1][CH2][CH2][OH0][H][Branch1][=N][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][CH0][Ring2][Ring1][#Branch1][=OH0]
COCCN1C(=O)N[C@@](CCO)(Cc2ccc(F)cc2)C1=O
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SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYRTVIKEPMDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRACALRDTAYAIIKEELDEDFEQLCEEIQESR
5R4E_2_k12
0
-4.9
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679
P01854
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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4B11_2_k12
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1567
Q8IL11
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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8CP3_1_k12
0
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s153
Q05603
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Cc1cc2c(cc1C)N([C@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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4KQI_1_k12
1
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s71
P00490
[OH0][=S@@][=Branch1][C][=OH0][Branch1][S][NH0][C@@H1][Branch1][C][CH3][CH2][NH0][Branch1][C][H][CH2][CH2][CH2][Ring1][=Branch2][CH0][=CH0][CH0][=Branch1][#Branch2][=CH1][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][CH2][CH1][=CH1][Ring1][O]
C[C@H]1CNCCCN1S(=O)(=O)C1=C2C=CNC=C2CC=C1
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GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPSQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPK...
5M75_2_k12
1
-9.2
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s167
P36419
[C@@H1][Branch2][Ring1][#C][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH0][=Branch1][C][=OH0][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Bra...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OC(=O)[C@@H](N)CC(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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MRRTHYAGSLRETHVGEEVVLEGWVNRRRDLGGLIFLDLRDREGLVQLVAHPASPAYATAERVRPEWVVRAKGLVRLRPEPNPRLATGRVEVELSALEVLAEAKTPPFPVDAGWRGEEEKEASEELRLKYRYLDLRRRRMQENLRLRHRVIKAIWDFLDREGFVQVETPFLTKSTPEGARDFLVPYRHEPGLFYALPQSPQLFKQMLMVAGLDRYFQIARCFRDEDLRADRQPDFTQLDLEMSFVEVEDVLELNERLMAHVFREALGVELPLPFPRLSYEEAMERYGSDKPDLRFGLELKEVGPLFRQSGFRVFQEAESV...
1G51_1_k12
1
-9.9
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753
Q06187
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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WEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGMTRFVLDDEYTSSTGTKFPVKWASPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLPRPHLASERVYAIMYSCWHEKADERPTFKILLSNILDVMDEES
4Y95_3_k12
0
-3.2
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s569
C5D427
[CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][CH3][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH0][Branch2][Ring1][Branch2][CH0][=CH1][NH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH0][Ring1][=N][Ring1][#Branch1][=CH1][Ring2][Ring1][O]
COc1cc(-c2cn(C)c(=O)c3c2=CCNC=3)cc(OC)c1CN(C)C
SdTdPpIvQlQvLvLvEvHvFlLlRvQvLlQvRvKlDpPpHvGcFpFqAvFdPwVdTdDcAvInApPpGcYlScMvIfIdKvHdPeMaDgFsGvTvMlKnDvKcIsVvAvNvEvYdKpSdVvTvEvFvKlAvDrFlKlLsMnClDvNsAqMcTrYrNdRdPcDpTdVpYsYvKvLsAsKvKvIsLnHvAvGsFcKvMcMvSpKpEvRnLvLvAvLvKvRvSvMvSd
STPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMKDKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMMSKERLLALKRSMS
5EU1_1_k12
1
-8
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753
P0DTC1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdGaFdRdKqMdAaFaPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSpEvDqMfLaNpPhNpYsEvDvLsLvIvRpKdSdNqHvNrFmLwViQgArGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNrGrShPtSdGdViYgQmCwAtMqRwPnNlFrTwItKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYfDgCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
7DPU_1_k12
0
-3.5
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688798
O60885
[CH0][Branch1][Ring1][OH0][H][=CH0][CH0][=Branch1][Branch2][=CH1][CH1][=CH0][Ring1][Branch2][OH0][H][CH0][=Branch1][C][=OH0][CH1][=CH0][Branch1][P][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][#Branch2][OH0][Ring2][Ring1][=Branch1]
O=c1cc(-c2ccc(O)c(O)c2)oc2c(O)c(O)ccc12
MdNdPdPdPdPdEdTlSdNdPvNpKqPdKfRdQdTdNqQqLlQvYcLcLqRpVpVqLlKvTvLlWcKpHdQpFlAqWvPvFqQqQdPwVdDdAcVvKvLvNvLpPvDcYlYcKvIfIqKvTdPtMaDgMsGvTsIlKnKsRnLsEvNvNrYvYdWpNdApQvEvCsIvQvDrFlNvTsMnFlTvNsCqYcIrYvNdKdPpGpDdDpInVnLvMsAsEvAvLsEvKvLsFnLcQvKsIvNvEdLgPdTdEd
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE
7C2Z_2_k12
1
-8.7
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753
Q05097
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1DLI_1_k12
0
-3.5
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71695763
P06010
[CH2][C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][C@@H1][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][C@@H1][Ring1][#Branch1][C@][Ring1][P][CH2][CH2][Ring1][Ring1]
N[C@@]1(C(=O)O)CC2(CC2)[C@H]2[C@H](C(=O)O)[C@H]21
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KKVLTLEGDLVLGGLFPVHQKGGPAEDCGPVNEHRGIQRLEAMLFALDRINRDPHLLPGVRLGAHILDSCSKDTHALEQALDFVRASTAITGVIGGSYSDVSIQVANLLRLFQIPQISYASTSAKLSDKSRYDYFARTVPPDFFQAKAMAEILRFFNWTYVSTVASEGDYGETGIEAFELEARARNISVATSEKVGRAMSRAAFEGVVRALLQKPSARVAVLFTRSEDARELLAASQRLNASFTWVASDGWGALEEVVAGSEGAAEGAITIELASYPISDFASYFQSLDPWNNSRNPWFREFWEQRFRCSFRQRDCAAHS...
4XAS_1_k12
1
-9
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s708
P29274
[CH0][=Branch1][C][=OH0][Branch1][O][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH3]
CC=CCCCCCCCC(=O)OC[C@H](O)CO
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DGAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLADLEDNWETLNDNLKVIEK...
5UVI_1_k12
2
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447315
P17174
[C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
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3II0_2_k12
2
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s968
661602
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OC[C@H]1C[C@@H](NC2=C3CC=CC=C3NCN2)[C@H](O)[C@@H]1O
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5AQW_2_k12
1
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444205
P02945
[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
KdQdRdGdKdEdKdVdSdSdGpRdPdGdQdHdNd
KQRGKEKVSSGRPGQHN
5GR8_1_k12
0
-3.2
[0,0,0,0,0,0,0,1,1,0,1,1,0,0,0,0,0]
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[0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,1,1,1,1,1,0,0,0,0,0]
5280443
Q9H930
[CH1][=CH0][Branch1][Ring1][OH0][H][CH0][=CH0][Branch1][#Branch1][CH1][=CH0][Ring1][Branch2][OH0][H][OH0][CH0][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][=CH1][CH0][Ring2][Ring1][C][=OH0]
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
GdTkIdLkIaDwLdSdPcDpDdKpEvFvQvSvVvEqEvElMqQlSvTqVaRdEqHdRpDvGrGqHqAqGaGaIdFdNnRgYdNdIdLdKtIdQiKdViCdNdKpKvLqWvEvRvYvTvHvRvRlKcEvVlScEvEvNfHvNnHpAqNvEkRdMwLwFkHaGaSaPcFcVvNvAvIcIsHvKpGnFdDdEqRvHqAwYpIcGpGdMdFpGhAgGgIhYdFtAhEsNrSnSsKvSnNsQsYdVnYcGhIpGsGnGpTqGdCdPpVpHpKsDdRsShCdYpIpCdHdRtQdLiLdFgCdRiVdTgLqGrKdShFdLdQdFdSd...
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFSAMMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPE
4HKK_1_k12
1
-10.4
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5288834
P0A017
[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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QWKERVNPRKKLTPELGEAFARMYIPQFGSDFQFAIVEGTTDADLEAGPGHYNDTQLPGERGNFAVAGHRVGKGAPFNDLGNLNVCDAIVVETRTSWSVYRVMPVDSSGQQRYDEAMGCFTPEQAERITHGDYEHVNGRFITTPGDVSTISALPETDVIEADPGMEGIMTMTTCHPQFSNAERMIVHAMLTEHFPKNGDNKPAALEEG
5UUS_2_k12
0
-4.2
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57267
P35462
[ClH0][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch2][Ring1][Branch1][CH0][Branch1][P][NH0][Branch1][C][H][CH2][C@H1][NH0][Branch1][Ring1][CH2][CH3][CH2][CH2][CH2][Ring1][#Branch1][=OH0][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][CH2][CH3][=CH1][Ring2][Ring1][Branch2]
CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O
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YALSYCALILAIVFGNGLVCMAVLKERALQTTTNYLVVSLAVADLLVATLVMPWVVYLEVTGGVWNFSRICCDVFVTLDVMMCTASIWNLCAISIDRYTAVVMPVHYQHGTGQSSCRRVALMITAVWVLAFAVSCPLLFGFNTTGDPTVCSISNPDFVIYSSVVSFYLPFGVTVLVYARIYVVLKQRRRKGVPLREKKATQMVAIVLGAFIVCWLPFFLTHVLNTHCQTCHVSPELYSATTWLGYVNSALNPVIYTTFNIEFRKAFLKILSCNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKA...
3PBL_1_k12
1
-8.1
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8172
P35963
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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GMPEDLDALLDLAARHGLDLDGGTLRTEEIGLDFRVAFARAHDGGDWVLRLPRRPDVLERAAVEGRLLAMLAPHLDVAVPDWRISTSELIAYPLLPGSPGLTVAADGEVSWHVDMASTVYARSLGSVVAQLHAVDAEAAAATGIEVRSPAQVRGAWRQDLARVGAEFEIAPALRERWEAWLADDGCWPGHSVLTHGELYPAHTLVEDERITAVLDWTTAAVGDPAKDLMFHQVSAPSAIFEVALQAYAEGGGRPWPGLARHCTEMFSAAPLGYGLYALATGEAAHREAAAAALNPP
5UXC_3_k12
0
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s51
P20581
[NH0][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][C@][Branch1][C][CH3][Branch1][=Branch2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][CH2][CH3][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][P][CH0][Branch1][=N][NH0][Branch1][C][H][CH1][SH0][CH1][=CH1][NH0][Ring1][Branch1][H][=OH0][CH1]...
CC[C@](C)(CNC(=O)Nc1ccc(C(=O)NC2NC=CS2)cc1)N1CCOCC1
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SHMLRLSAPGQLDDDLCLLGDVQVPVFLLRLGEASWALVEGGISRDAELVWADLCRWVADPSQVHYWLITHKHYDHCGLLPYLCPRLPNVQVLASERTCQAWKSESAVRVVERLNRQLLRAEQRLPEACAWDALPVRAVADGEWLELGPRHRLQVIEAHGHSDDHVVFYDVRRRRLFCGDALGEFDEAEGVWRPLVFDDMEAYLESLERLQRLPTLLQLIPGHGGLLRGRLAADGAESAYTECLRLCRRLLWRQSMGESLDELSEELHRAWGGQSVDFLPGELHLGSMRRMLEILSRQAL
7KGX_1_k12
1
-8.9
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s506
P29274
[NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH0][Ring2][Ring1][C][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][C][ClH0][=CH1][Ring1][=Branch2]
NC1NNC(c2ccc(O)c(Cl)c2)=C(c2ccccc2)N1
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GAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADILVGVLAIPFAITISTGFCAACHGCLFIACFVLVLAQSSIFSLLAIAIDRYIAIAIPLRYNGLVTGTRAAGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKAHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFAAARRQLERARSTLQKEVHAAKSAAIIAGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLAHTNSVVNPFIYAYRIREFRQTFRKIIRSHVADLEDNWETLNDNLKVIEKAD...
5OM4_4_k12
1
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s646
P07711
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CC(C)(C)NC[C@H](O)COC1=C(N2CCOCC2)NSN1
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6PS1_4_k12
1
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8200
Q96MU7
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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5K0P_3_k12
0
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79025
P03472
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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IRDFNNLTKGLCTINSWHIYGKDNAVRIGEDSDVLVTREPYVSCDPDECRFYALSQGTTIRGKHSNGTIHDRSQYRALISWPLSSPPTVYNSRVECIGWSSTSCHDGKTRMSICISGPNNNASAVIWYNRRPVTEINTWARNILRTQESECVCHNGVCPVVFTDGSATGPAETRIYYFKEGKILKWEPLAGTAKHIEECSCYGERAEITCTCRDNWQGSNRPVIRIDPVAMTHTSQYICSPVLTDNPRPNDPTVGKCNDPYPGNNNNGVKGFSYLDGVNTWLGRTISIASRSGYEMLKVPNALTDDKSKPTQGQTIVLNT...
4DGR_4_k12
0
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31291
P08337
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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6LQ4_2_k12
2
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