seq
stringlengths 9
7.18k
| smiles
stringlengths 1
1.98k
| affinity_uM
float32 0
1M
| neg_log10_affinity_M
float32 0
15
| smiles_can
stringlengths 1
2.02k
| affinity
float32 -4.17
5.45
|
|---|---|---|---|---|---|
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK
|
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[P@](=O)(N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)O)O)O)O
| 0.028
| 7.552842
|
CC(C)C[C@H](N[P@](=O)(O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
| 0.671079
|
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK
|
Cc1cccc(c1OC(=O)C)C(=O)O
| 1,700
| 2.769551
|
CC(=O)Oc1c(C)cccc1C(=O)O
| -2.395388
|
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK
|
C[C@H](CNC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O)C(C)(C)C
| 0.185
| 6.732828
|
CC(C)C[C@H](NP(=O)(O)CNC(=O)OCc1ccccc1)C(=O)NC[C@@H](C)C(C)(C)C
| 0.145386
|
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK
|
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CO)NP(=O)(CNC(=O)OCc1ccccc1)O
| 2,400
| 2.619789
|
CC(C)C[C@H](NC(=O)[C@H](CO)NP(=O)(O)CNC(=O)OCc1ccccc1)C(=O)O
| -2.491397
|
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK
|
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CN)NP(=O)(CNC(=O)OCc1ccccc1)O
| 336
| 3.473661
|
CC(C)C[C@H](NC(=O)[C@H](CN)NP(=O)(O)CNC(=O)OCc1ccccc1)C(=O)O
| -1.943998
|
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK
|
C[C@@H](C(=O)NCC(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C(Cc2ccccc2)C(=O)NO
| 0.43
| 6.366531
|
C[C@H](NC(=O)C(Cc1ccccc1)C(=O)NO)C(=O)NCC(=O)Nc1ccc([N+](=O)[O-])cc1
| -0.089439
|
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK
|
C[C@@H](CNC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O)C(C)(C)C
| 0.354
| 6.450997
|
CC(C)C[C@H](NP(=O)(O)CNC(=O)OCc1ccccc1)C(=O)NC[C@H](C)C(C)(C)C
| -0.03529
|
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK
|
CC(C)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O)N[C@@H](CCc3ccccc3)C(=O)O
| 0.05
| 7.30103
|
CC(C)C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
| 0.509648
|
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK
|
c1ccc(cc1)C[C@H](C[P@@](=O)([C@H](Cc2ccccc2)N)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)O
| 0.93
| 6.031517
|
N[C@@H](Cc1ccccc1)[P@@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
| -0.30421
|
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK
|
CC[C@@H](C)CNC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
| 0.388
| 6.411168
|
CC[C@@H](C)CNC(=O)[C@H](CC(C)C)NP(=O)(O)CNC(=O)OCc1ccccc1
| -0.060824
|
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK
|
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
| 0.57
| 6.244125
|
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NP(=O)(O)CNC(=O)OCc1ccccc1)C(N)=O
| -0.167911
|
TTETIQSNANLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRCNGGHWIATRGQLIREAYEDYRHFSSECPFIPREAGEAYDFIPTSMDPPEQRQFRALANQVVGMPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPFPIRIFMLLAGLPEEDIPHLKYLTDQMTRPDGSMTFAEAKEALYDYLIPIIEQRRQKPGTDAISIVANGQVNGRPITSDEAKRMCGLLLVGGLDTVVNFLSFSMEFLAKSPEHRQELIERPERIPAACEELLRRFSLVADGRILTSDYEFHGVQLKKGDQILLPQMLSGLDERENACPMHVDFSRQKVSHTTFGHGSHLCLGQHLARREIIVTLKEWLTRIPDFSIAPGAQIQHKSGIVSGVQALPLVWDPATTKAV
|
CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)C34CC5CC(C3)CC(C5)C4
| 0.02
| 7.69897
|
CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCNC(=O)C34CC5CC(CC(C5)C3)C4)cccc12
| 0.764759
|
TTETIQSNANLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRCNGGHWIATRGQLIREAYEDYRHFSSECPFIPREAGEAYDFIPTSMDPPEQRQFRALANQVVGMPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPFPIRIFMLLAGLPEEDIPHLKYLTDQMTRPDGSMTFAEAKEALYDYLIPIIEQRRQKPGTDAISIVANGQVNGRPITSDEAKRMCGLLLVGGLDTVVNFLSFSMEFLAKSPEHRQELIERPERIPAACEELLRRFSLVADGRILTSDYEFHGVQLKKGDQILLPQMLSGLDERENACPMHVDFSRQKVSHTTFGHGSHLCLGQHLARREIIVTLKEWLTRIPDFSIAPGAQIQHKSGIVSGVQALPLVWDPATTKAV
|
CC1([C@@H]2CC[C@]1(C(=O)C2)C)C
| 3,000
| 2.522879
|
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2
| -2.553524
|
TTETIQSNANLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRCNGGHWIATRGQLIREAYEDYRHFSSECPFIPREAGEAYDFIPTSMDPPEQRQFRALANQVVGMPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPFPIRIFMLLAGLPEEDIPHLKYLTDQMTRPDGSMTFAEAKEALYDYLIPIIEQRRQKPGTDAISIVANGQVNGRPITSDEAKRMCGLLLVGGLDTVVNFLSFSMEFLAKSPEHRQELIERPERIPAACEELLRRFSLVADGRILTSDYEFHGVQLKKGDQILLPQMLSGLDERENACPMHVDFSRQKVSHTTFGHGSHLCLGQHLARREIIVTLKEWLTRIPDFSIAPGAQIQHKSGIVSGVQALPLVWDPATTKAV
|
CC1([C@@H]2CC[C@]1(C(=O)C2)C)C
| 22
| 4.657578
|
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2
| -1.185014
|
TTETIQSNANLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRCNGGHWIATRGQLIREAYEDYRHFSSECPFIPREAGEAYDFIPTSMDPPEQRQFRALANQVVGMPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPFPIRIFMLLAGLPEEDIPHLKYLTDQMTRPDGSMTFAEAKEALYDYLIPIIEQRRQKPGTDAISIVANGQVNGRPITSDEAKRMCGLLLVGGLDTVVNFLSFSMEFLAKSPEHRQELIERPERIPAACEELLRRFSLVADGRILTSDYEFHGVQLKKGDQILLPQMLSGLDERENACPMHVDFSRQKVSHTTFGHGSHLCLGQHLARREIIVTLKEWLTRIPDFSIAPGAQIQHKSGIVSGVQALPLVWDPATTKAV
|
CC1([C@@H]2CC[C@]1(C(=O)C2)C)C
| 32.200001
| 4.492144
|
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2
| -1.29107
|
TTETIQSNANLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRCNGGHWIATRGQLIREAYEDYRHFSSECPFIPREAGEAYDFIPTSMDPPEQRQFRALANQVVGMPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPFPIRIFMLLAGLPEEDIPHLKYLTDQMTRPDGSMTFAEAKEALYDYLIPIIEQRRQKPGTDAISIVANGQVNGRPITSDEAKRMCGLLLVGGLDTVVNFLSFSMEFLAKSPEHRQELIERPERIPAACEELLRRFSLVADGRILTSDYEFHGVQLKKGDQILLPQMLSGLDERENACPMHVDFSRQKVSHTTFGHGSHLCLGQHLARREIIVTLKEWLTRIPDFSIAPGAQIQHKSGIVSGVQALPLVWDPATTKAV
|
Cn1cc[nH+]c1
| 55.900002
| 4.252588
|
Cn1cc[nH+]c1
| -1.444644
|
TTETIQSNANLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRCNGGHWIATRGQLIREAYEDYRHFSSECPFIPREAGEAYDFIPTSMDPPEQRQFRALANQVVGMPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPFPIRIFMLLAGLPEEDIPHLKYLTDQMTRPDGSMTFAEAKEALYDYLIPIIEQRRQKPGTDAISIVANGQVNGRPITSDEAKRMCGLLLVGGLDTVVNFLSFSMEFLAKSPEHRQELIERPERIPAACEELLRRFSLVADGRILTSDYEFHGVQLKKGDQILLPQMLSGLDERENACPMHVDFSRQKVSHTTFGHGSHLCLGQHLARREIIVTLKEWLTRIPDFSIAPGAQIQHKSGIVSGVQALPLVWDPATTKAV
|
c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl
| 1.71
| 5.767004
|
Clc1cc(Cl)c(Cl)c(Cl)c1Cl
| -0.473784
|
TTETIQSNANLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRCNGGHWIATRGQLIREAYEDYRHFSSECPFIPREAGEAYDFIPTSMDPPEQRQFRALANQVVGMPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPFPIRIFMLLAGLPEEDIPHLKYLTDQMTRPDGSMTFAEAKEALYDYLIPIIEQRRQKPGTDAISIVANGQVNGRPITSDEAKRMCGLLLVGGLDTVVNFLSFSMEFLAKSPEHRQELIERPERIPAACEELLRRFSLVADGRILTSDYEFHGVQLKKGDQILLPQMLSGLDERENACPMHVDFSRQKVSHTTFGHGSHLCLGQHLARREIIVTLKEWLTRIPDFSIAPGAQIQHKSGIVSGVQALPLVWDPATTKAV
|
CC1=CC[C@@H]2C[C@H]1C2(C)C
| 1.1
| 5.958607
|
CC1=CC[C@@H]2C[C@H]1C2(C)C
| -0.350951
|
TTETIQSNANLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRCNGGHWIATRGQLIREAYEDYRHFSSECPFIPREAGEAYDFIPTSMDPPEQRQFRALANQVVGMPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPFPIRIFMLLAGLPEEDIPHLKYLTDQMTRPDGSMTFAEAKEALYDYLIPIIEQRRQKPGTDAISIVANGQVNGRPITSDEAKRMCGLLLVGGLDTVVNFLSFSMEFLAKSPEHRQELIERPERIPAACEELLRRFSLVADGRILTSDYEFHGVQLKKGDQILLPQMLSGLDERENACPMHVDFSRQKVSHTTFGHGSHLCLGQHLARREIIVTLKEWLTRIPDFSIAPGAQIQHKSGIVSGVQALPLVWDPATTKAV
|
CC1([C@@H]2CC[C@]1(C(=O)C2)C)C
| 79
| 4.102373
|
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2
| -1.540944
|
STNLKDVLASLIPKEQARIKTFRQQHGNTAVGQITVDMSYGGMRGMKGLIYETSVLDPDEGIRFRGFSIPECQKLLPKAGGGEEPLPEGLFWLLVTGQIPTPEQVSWVSKEWAKRAALPSHVVTMLDNFPTNLHPMSQLSAAITALNSESNFARAYAEGINRTKYWEFVYEDAMDLIAKLPCVAAKIYRNLYRAGSSIGAIDSKLDWSHNFTNMLGYTDPQFTELMRLYLTIHSDHEGGNVSAHTSHLVGSALSDPYLSFAAAMNGLAGPLHGLANQEVLLWLSQLQKDLGADASDEKLRDYIWNTLNSGRVVPGYGHAVLRKTDPRYTCQREFALKHLPSDPMFKLVAQLYKIVPNVLLEQGKAKNPWPNVDAHSGVLLQYYGMTEMNYYTVLFGVSRALGVLAQLIWSRALGFPLERPKSMSTAGLEKLSAGG
|
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCCC(=O)O)O
| 0.0016
| 8.79588
|
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCCC(=O)O
| 1.467965
|
STNLKDVLASLIPKEQARIKTFRQQHGNTAVGQITVDMSYGGMRGMKGLIYETSVLDPDEGIRFRGFSIPECQKLLPKAGGGEEPLPEGLFWLLVTGQIPTPEQVSWVSKEWAKRAALPSHVVTMLDNFPTNLHPMSQLSAAITALNSESNFARAYAEGINRTKYWEFVYEDAMDLIAKLPCVAAKIYRNLYRAGSSIGAIDSKLDWSHNFTNMLGYTDPQFTELMRLYLTIHSDHEGGNVSAHTSHLVGSALSDPYLSFAAAMNGLAGPLHGLANQEVLLWLSQLQKDLGADASDEKLRDYIWNTLNSGRVVPGYGHAVLRKTDPRYTCQREFALKHLPSDPMFKLVAQLYKIVPNVLLEQGKAKNPWPNVDAHSGVLLQYYGMTEMNYYTVLFGVSRALGVLAQLIWSRALGFPLERPKSMSTAGLEKLSAGG
|
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCC[C@@H](C(=O)O)F)O
| 0.8
| 6.09691
|
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCC[C@H](F)C(=O)O
| -0.262288
|
STNLKDVLASLIPKEQARIKTFRQQHGNTAVGQITVDMSYGGMRGMKGLIYETSVLDPDEGIRFRGFSIPECQKLLPKAGGGEEPLPEGLFWLLVTGQIPTPEQVSWVSKEWAKRAALPSHVVTMLDNFPTNLHPMSQLSAAITALNSESNFARAYAEGINRTKYWEFVYEDAMDLIAKLPCVAAKIYRNLYRAGSSIGAIDSKLDWSHNFTNMLGYTDPQFTELMRLYLTIHSDHEGGNVSAHTSHLVGSALSDPYLSFAAAMNGLAGPLHGLANQEVLLWLSQLQKDLGADASDEKLRDYIWNTLNSGRVVPGYGHAVLRKTDPRYTCQREFALKHLPSDPMFKLVAQLYKIVPNVLLEQGKAKNPWPNVDAHSGVLLQYYGMTEMNYYTVLFGVSRALGVLAQLIWSRALGFPLERPKSMSTAGLEKLSAGG
|
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCC[C@H](C(=O)N)F)O
| 0.042
| 7.376751
|
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCC[C@@H](F)C(N)=O
| 0.558191
|
STNLKDVLASLIPKEQARIKTFRQQHGNTAVGQITVDMSYGGMRGMKGLIYETSVLDPDEGIRFRGFSIPECQKLLPKAGGGEEPLPEGLFWLLVTGQIPTPEQVSWVSKEWAKRAALPSHVVTMLDNFPTNLHPMSQLSAAITALNSESNFARAYAEGINRTKYWEFVYEDAMDLIAKLPCVAAKIYRNLYRAGSSIGAIDSKLDWSHNFTNMLGYTDPQFTELMRLYLTIHSDHEGGNVSAHTSHLVGSALSDPYLSFAAAMNGLAGPLHGLANQEVLLWLSQLQKDLGADASDEKLRDYIWNTLNSGRVVPGYGHAVLRKTDPRYTCQREFALKHLPSDPMFKLVAQLYKIVPNVLLEQGKAKNPWPNVDAHSGVLLQYYGMTEMNYYTVLFGVSRALGVLAQLIWSRALGFPLERPKSMSTAGLEKLSAGG
|
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCCC(=O)N)O
| 0.028
| 7.552842
|
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCCC(N)=O
| 0.671079
|
ADKKLVVATDTAFVPFEFKQGDLYVGFDVDLWAAIAKELKLDYELKPMDFSGIIPALQTKNVDLALAGITITDERKKAIDFSDGYYKSGLLVMVKANNNDVKSVKDLDGKVVAVKSGTGSVDYAKANIKTKDLRQFPNIDNAYMELGTNRADAVLHDTPNILYFIKTAGNGQFKAVGDSLEAQQYGIAFPKGSDELRDKVNGALKTLRENGTYNEIYKKWFGTEPK
|
C(CC(=O)N)[C@@H](C(=O)O)N
| 0.5
| 6.30103
|
NC(=O)CC[C@H](N)C(=O)O
| -0.131431
|
MNQCPTDWEAEGDHCYRFFNTLTTWENAHHECVSYSCSTLNVRSDLVSVHSAAEQAYVFNYWRGIDSQAGQLWIGLYDKYNEGDFIWTDGSKVGYTKWAGGEPNNHNNAEDYGQFRHTEGGAWNDNSAAAQAKYMCKLTFE
|
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O
| 315.457428
| 3.501059
|
OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
| -1.926433
|
TDWSHPQFEKSTDEANTYFKEWTCSSSPSLPRSCKEIKDECPSAFDGLYFLRTENGVIYQTFCDMTSGGGGWTLVASVHENDMRGKCTVGDRWSSQQGSKAVYPEGDGNWANYNTFGSAEAATSDDYKNPGYYDIQAKDLGIWHVPNKSPMQHWRNSSLLRYRTDTGFLQTLGHNLFGIYQKYPVKYGEGKCWTDNGPVIPVVYDFGDAQKTASYYSPYGQREFTAGFVQFRVFNNERAANALCAGMRVTGCNTEHHCIGGGGYFPEASPQQCGDFSGFDWSGYGTHVGYSSSREITEAAVLLFYR
|
C=CCO[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO)O)O)O
| 0.085
| 7.070581
|
C=CCO[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O
| 0.361912
|
CDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
|
CCc1c(c(nn1c2ccccc2c3cccc(c3)OCC(=O)O)c4ccccc4)c5ccccc5
| 0.002
| 8.69897
|
CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
| 1.405838
|
CDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
|
CCCCCCCCC=C/CCCCCCCC(=O)O
| 0.3
| 6.522879
|
CCCCCCCCC=CCCCCCCCC(=O)O
| 0.010792
|
CDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
|
c1cc(cc(c1)C(=O)N)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCCC3
| 0.069
| 7.161151
|
NC(=O)c1cccc(Cn2c3c(c4cccc(C(=O)O)c42)CCCCC3)c1
| 0.419974
|
CDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
|
c1ccc(c(c1)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCC3)C(F)(F)F
| 0.049
| 7.309804
|
O=C(O)c1cccc2c3c(n(Cc4ccccc4C(F)(F)F)c12)CCCC3
| 0.515273
|
CDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
|
CCCCCC=C/CC=C/CC=C/CC=C/CCCC(=O)O
| 4.4
| 5.356547
|
CCCCCC=CCC=CCC=CCC=CCCCC(=O)O
| -0.736919
|
CDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
|
Cc1c(c(c2cc(ccc2n1)Cl)c3ccccc3)C(=O)O
| 0.1
| 7
|
Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)O
| 0.316664
|
CDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
|
c1c(nc(nc1O)SCC(=O)N2CCCCC2)C(F)(F)F
| 1
| 6
|
O=C(CSc1nc(O)cc(C(F)(F)F)n1)N1CCCCC1
| -0.324415
|
CDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
|
c1ccc2c(c1)c3ccccc3n2CCCC(=O)O
| 0.57
| 6.244125
|
O=C(O)CCCn1c2ccccc2c2ccccc21
| -0.167911
|
CDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
|
c1ccc(cc1)c2c3cc(ccc3nc(c2C(=O)O)N4CCCCC4)Cl
| 0.022
| 7.657578
|
O=C(O)c1c(N2CCCCC2)nc2ccc(Cl)cc2c1-c1ccccc1
| 0.738223
|
CDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
|
c1ccc(cc1)c2c3cc(cc(c3nc(c2C(=O)O)N4CCCCC4)Cl)Cl
| 0.016
| 7.79588
|
O=C(O)c1c(N2CCCCC2)nc2c(Cl)cc(Cl)cc2c1-c1ccccc1
| 0.826886
|
CDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
|
COC(=O)c1c(cc(s1)c2cccs2)NC(=O)C=CC(=O)O
| 0.67
| 6.173925
|
COC(=O)c1sc(-c2cccs2)cc1NC(=O)C=CC(=O)O
| -0.212915
|
CDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
|
c1ccc(cc1)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCC3
| 0.59
| 6.229148
|
O=C(O)c1cccc2c3c(n(Cc4ccccc4)c12)CCCC3
| -0.177513
|
CDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
|
c1ccc(cc1)Nc2cccc3c2c(ccc3)S(=O)(=O)O
| 1.2
| 5.920819
|
O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12
| -0.375176
|
CDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
|
CC(C)c1cccc(c1)c2c3cc(ccc3nc(c2C(=O)O)C(C)C)Cl
| 0.016
| 7.79588
|
CC(C)c1cccc(-c2c(C(=O)O)c(C(C)C)nc3ccc(Cl)cc23)c1
| 0.826886
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
c1cc(c(c2c1OC(=O)C(=C2)CO[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)n5cc(nn5)c6cc(c(c(c6)F)F)F)O)CO)O)F)F
| 0.004
| 8.39794
|
O=c1oc2ccc(F)c(F)c2cc1CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)[C@@H]1O
| 1.212854
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
CC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)NC(=O)c3cccc(c3)OC
| 4.7
| 5.327902
|
COc1cccc(C(=O)N[C@H]2[C@H](NC(C)=O)O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)c1
| -0.755283
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
c1cc(ccc1c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)n5cc(nn5)c6ccc(cc6)F)O)CO)O)F
| 0.034
| 7.468521
|
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(F)cc4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)[C@H]1O
| 0.617023
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4ccc(cc4)F)O
| 31
| 4.508638
|
Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(F)cc4)nn3)[C@H]2O)cc1
| -1.280496
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
Cc1ccc(cc1)C(=O)N[C@H]2[C@H]([C@H](O[C@H]([C@H]2OC(=O)c3ccc(cc3)C)OC)CO)O
| 910
| 3.040959
|
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C)cc1
| -2.221394
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
O=C(NC1C(C(O)C(O)CO)OC(OC2C(O)C(OC3C(O)C(O)C(O)OC3CO)OC(CO)C2O)(C(=O)[O-])CC1O)C
| 11
| 4.958607
|
CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)(C(=O)[O-])OC1C(O)C(O)CO
| -0.99203
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4c(c(c(c(c4F)F)N)F)F)O
| 11
| 4.958607
|
Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4c(F)c(F)c(N)c(F)c4F)nn3)[C@H]2O)cc1
| -0.99203
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1
| 260
| 3.585027
|
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
| -1.872603
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O
| 22
| 4.657578
|
Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)cc1
| -1.185014
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
c1ccc(cc1)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O
| 15
| 4.823909
|
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccccc4)nn3)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
| -1.078382
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
c1cscc1c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)n5cc(nn5)c6ccsc6)O)CO)O
| 0.065
| 7.187087
|
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccsc4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3ccsc3)nn2)[C@H]1O
| 0.436601
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cc(cc(c4)F)F)O
| 8.8
| 5.055517
|
Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)cc(F)c4)nn3)[C@H]2O)cc1
| -0.929903
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
O=C(NC1C(OC(C(O)C1OC1OC(C(O)C(O)C1O)CO)CO)O)C
| 67
| 4.173925
|
CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O
| -1.495073
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4ccc(c(c4)C)F)O
| 5.2
| 5.283997
|
Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(F)c(C)c4)nn3)[C@H]2O)cc1
| -0.78343
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
Cc1ccc(cc1)C(=O)O[C@H]2[C@H]([C@H](O[C@H]([C@H]2OC(=O)C)OC)CO)O
| 550
| 3.259637
|
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(C)=O
| -2.081204
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
O=C(NC1C(OC2C(O)C(O)C(O)C(CO)O2)C(O)C(CO)OC1OC1C(O)C(OC2C(O)C(O)C(O)OC2CO)OC(CO)C1O)C
| 0.39
| 6.408936
|
CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O
| -0.062255
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cccc(c4)F)O
| 88
| 4.055517
|
Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)cc1
| -1.570982
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4c(c(c(c(c4F)F)F)F)F)O
| 3.4
| 5.468521
|
Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4c(F)c(F)c(F)c(F)c4F)nn3)[C@H]2O)cc1
| -0.665135
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1
| 231
| 3.636388
|
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
| -1.839677
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
O=C(NC1C(OC2C(O)C(O)C(O)C(CO)O2)C(O)C(CO)OC1OC1C(O)C(OC2C(O)C(O)C(O)OC2CO)OC(CO)C1O)C
| 0.97
| 6.013228
|
CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O
| -0.315935
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
c1cc(c(cc1S[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O)Cl)Cl
| 0.037
| 7.431798
|
OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
| 0.593481
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4c(c(c(c(c4F)F)NC)F)F)O
| 18
| 4.744728
|
CNc1c(F)c(F)c(-c2cn([C@@H]3[C@@H](O)[C@H](Sc4ccc(C)cc4)O[C@H](CO)[C@@H]3O)nn2)c(F)c1F
| -1.129144
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
c1cc(cc(c1)F)c2cn(nn2)C[C@@H](CS[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cccc(c5)F)O)O
| 1.45
| 5.838632
|
OC[C@H]1O[C@@H](SC[C@@H](O)Cn2cc(-c3cccc(F)c3)nn2)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
| -0.427865
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
C1[C@H](NC(=O)C2=C1O[C@@H]3[C@H](S2)[C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)C(=O)O
| 166
| 3.779892
|
O=C1N[C@H](C(=O)O)CC2=C1S[C@@H]1[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H](CO)O[C@@H]1O2
| -1.747679
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4ccccc4F)O
| 23
| 4.638272
|
Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccccc4F)nn3)[C@H]2O)cc1
| -1.19739
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
c1cc(cc(c1)Cl)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O
| 1.6
| 5.79588
|
OC[C@H]1O[C@@H](Sc2cccc(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
| -0.455272
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
c1cc(cc(c1)F)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)n5cc(nn5)c6cccc(c6)F)O)CO)O
| 0.014
| 7.853872
|
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
| 0.864063
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
O=C(NC1C(C(O)C(O)CO)OC(OC2C(O)C(OC3C(O)C(O)C(O)OC3CO)OC(CO)C2O)(C(=O)[O-])CC1O)C
| 1.7
| 5.769551
|
CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)(C(=O)[O-])OC1C(O)C(O)CO
| -0.472151
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
c1cc(cc(c1)F)c2cn(nn2)C[C@H](CS[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)n4cc(nn4)c5cccc(c5)F)O)O
| 1.45
| 5.838632
|
OC[C@H]1O[C@@H](SC[C@H](O)Cn2cc(-c3cccc(F)c3)nn2)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
| -0.427865
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4c(c(c(c(c4F)F)N=[N+]=[N-])F)F)O
| 8.5
| 5.070581
|
Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4c(F)c(F)c(N=[N+]=[N-])c(F)c4F)nn3)[C@H]2O)cc1
| -0.920246
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
O=C(NC1C(OC2C(O)C(O)C(O)C(CO)O2)C(O)C(CO)OC1OC1C(OC2(C(=O)[O-])OC(C(O)C(O)CO)C(NC(=O)C)C(O)C2)C(O)C(OC2C(O)C(O)C(O)OC2CO)OC1CO)C
| 57
| 4.244125
|
CC(=O)NC1C(O)CC(OC2C(O)C(OC3C(CO)OC(O)C(O)C3O)OC(CO)C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2NC(C)=O)(C(=O)[O-])OC1C(O)C(O)CO
| -1.450069
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
O=C(NC1C(OC2C(O)C(O)C(O)C(CO)O2)C(O)C(CO)OC1OC1C(O)C(OC2C(O)C(O)C(O)OC2CO)OC(CO)C1O)C
| 0.32
| 6.49485
|
CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O
| -0.007177
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
c1cc(cc(c1)F)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)OCC5=Cc6c(ccc(c6F)F)OC5=O)O)CO)O
| 0.027
| 7.568636
|
O=c1oc2ccc(F)c(F)c2cc1CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@@H]1O
| 0.681205
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4ccc(c(c4)F)F)O
| 92
| 4.036212
|
Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(F)c(F)c4)nn3)[C@H]2O)cc1
| -1.583358
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
O=C(NC1C(O)C(OC2C(O)C(O)C(O)C(CO)O2)C(CO)OC1OC1C(O)C(OC2C(O)C(O)C(O)OC2CO)OC(CO)C1O)C
| 0.65
| 6.187087
|
CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O
| -0.204478
|
PLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
|
Cc1ccc(cc1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4c(c(c(c(c4F)F)O)F)F)O
| 23
| 4.638272
|
Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4c(F)c(F)c(O)c(F)c4F)nn3)[C@H]2O)cc1
| -1.19739
|
KYNLKMGMTAGTSQNEYKAAEVFAKELKKRSNGEIELKLYPNAQLGKDDLAMMQQLEGGALDFTFAETGRFSTFFPEAEVFTLPYMIKDFNHMKKAVNTKFGKDLFKKVHDKKGMTVLAQAYNGTRQTTSNKAIKSLADMKGMKLRVPGAAANLAYAKYTEAAPTPMAFSEVYLALQTNAVDGQENPLSTIKAQKFYEVQKYLAMTNHILNDQLYLVSNITMEELPENLQKVVKESAEVAAEYHTKLFMDEEKSLKDFFKSKGVTITEPNLVDFKKAMKPFYDEYIKKNGKVGENAIKAIEAVRLEHHHHHH
|
CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
| 0.0455
| 7.341989
|
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
| 0.535906
|
MGSSHHHHHHSSGLVPRGSHMGKPVVAIVGRPNVGKSTIFNRIAGERISIVEDTPGVTRDRIYSSAEWLNYDFNLIDTGGIDIGDEPFLAQIRQQAEIAMDEADVIIFMVNGREGVTAADEEVAKILYRTKKPVVLAVNKLDNTEMRANIYDFYSLGFGEPYPISGTHGLGLGDLLDAVAEHFKNIPETKYNEEVIQFCLIGRPNVGKSSLVNAMLGEERVIVSNVAGTTRDAVDTSFTYNQQEFVIVDTAGMRKKGKVYETTEKYSVLRALKAIDRSEVVAVVLDGEEGIIEQDKRIAGYAHEAGKAVVIVVNKWDAVDKDESTMKEFEENIRDHFQFLDYAPILFMSALTKKRIHTLMPAIIKASENHSLRVQTNVLNDVIMDAVAMNPTPTHNGSRLKIYYATQVSVKPPSFVVFVNDPELMHFSYERFLENRIRDAFGFEGTPIKIFARARK
|
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
| 8
| 5.09691
|
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
| -0.903367
|
SNVRATYTVIFKNASGLPNGYDNWGWGCTLSYYGGAMIINPQEGKYGAVSLKRNSGSFRGGSLRFDMKNEGKVKILVRNSEADEKFEVETISPSDEYVTYILDVDFDLPFDRIDFQDAPGNGDRIWIKNLVHSTGSADDFVDPI
|
O(C1C(O)C(O)C(OC2C(O)C(O)C(OC3C(O)C(O)C(O)OC3CO)OC2CO)OC1CO)C1C(O)C(O)C(OC2C(O)C(O)C(OC3C(O)C(O)C(O)C(CO)O3)C(CO)O2)C(CO)O1
| 109
| 3.962574
|
OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
| -1.630566
|
SNVRATYTVIFKNASGLPNGYDNWGWGCTLSYYGGAMIINPQEGKYGAVSLKRNSGSFRGGSLRFDMKNEGKVKILVRNSEADEKFEVETISPSDEYVTYILDVDFDLPFDRIDFQDAPGNGDRIWIKNLVHSTGSADDFVDPI
|
O(C1C(O)C(O)C(OC2C(O)C(O)C(OC3C(O)C(O)C(O)OC3CO)OC2CO)OC1CO)C1C(O)C(O)C(OC2C(O)C(O)C(OC3C(O)C(O)C(O)C(CO)O3)C(CO)O2)C(CO)O1
| 400
| 3.39794
|
OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
| -1.992541
|
GLVPRGSHMSGATEACLPAGQRKSGMNINFYQYSLKDSSTYSNAAYMAYGYASKTKLGSVGGQTDISIDYNIPCVSSSGTFPCPQEDSYGNWGCKGMGACSNSQGIAYWSTDLFGFYTTPTNVTLEMTGYFLPPQTGSYTFSFATVDDSAILSVGGSIAFECCAQEQPPITSTNFTINGIKPWDGSLPDNITGTVYMYAGYYYPLKVVYSNAVAWGTLPISVELPDGTTVSDNFEGYVYSFDDDLSQSNCTIPDPSIH
|
O(CC1C(O)C(O)C(O)C(O)O1)C1C(O)C(O)C(O)C(CO)O1
| 1,600
| 2.79588
|
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O
| -2.378509
|
GLVPRGSHMSGATEACLPAGQRKSGMNINFYQYSLKDSSTYSNAAYMAYGYASKTKLGSVGGQTDISIDYNIPCVSSSGTFPCPQEDSYGNWGCKGMGACSNSQGIAYWSTDLFGFYTTPTNVTLEMTGYFLPPQTGSYTFSFATVDDSAILSVGGSIAFECCAQEQPPITSTNFTINGIKPWDGSLPDNITGTVYMYAGYYYPLKVVYSNAVAWGTLPISVELPDGTTVSDNFEGYVYSFDDDLSQSNCTIPDPSIH
|
O(CC1C(O)C(O)C(O)C(O)O1)C1C(O)C(O)C(O)C(CO)O1
| 3,500
| 2.455932
|
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O
| -2.596442
|
MQPINTSNPDNTASYVKDEVEITSSTIALSEIVSVVNTSDGRLEVFGVGTDKAVWHNRQMAPHTGSPWSGWSSLKGQVTSKPVVYINTDGRLEVFARGTDNALWHIWQTATNAGWSNWQSLGGVITSNPAIYANTDGRLEVFARGADNALWHISQTTAHSGPWSSWASLNGVITSNPTVHINSDGRLEVFARGTDNALWHIWQTAPDSNLWSSWESLNGIITSDPVVIDTADGRLEVFARGADNALWHIWQTISHSGPWSGWQSLNGVITSAPAVAKNCDNRLEAFARGTDNALWHTWQTVSHSGPWSSWQSLNGVITSAPTAVRDADGRLEVFARGTDNALWLTWQTASSWSPWISLGGVLIDASAIK
|
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC=C=C)O)O)O
| 149
| 3.826814
|
C=C=CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
| -1.717599
|
MQPINTSNPDNTASYVKDEVEITSSTIALSEIVSVVNTSDGRLEVFGVGTDKAVWHNRQMAPHTGSPWSGWSSLKGQVTSKPVVYINTDGRLEVFARGTDNALWHIWQTATNAGWSNWQSLGGVITSNPAIYANTDGRLEVFARGADNALWHISQTTAHSGPWSSWASLNGVITSNPTVHINSDGRLEVFARGTDNALWHIWQTAPDSNLWSSWESLNGIITSDPVVIDTADGRLEVFARGADNALWHIWQTISHSGPWSGWQSLNGVITSAPAVAKNCDNRLEAFARGTDNALWHTWQTVSHSGPWSSWQSLNGVITSAPTAVRDADGRLEVFARGTDNALWLTWQTASSWSPWISLGGVLIDASAIK
|
O=C(NC1C(O)C(OC2C(OC3C(O)C(O)C(O)C(C)O3)C(O)C(O)C(CO)O2)C(CO)OC1O)C
| 4,440
| 2.352617
|
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C1O
| -2.662675
|
MQPINTSNPDNTASYVKDEVEITSSTIALSEIVSVVNTSDGRLEVFGVGTDKAVWHNRQMAPHTGSPWSGWSSLKGQVTSKPVVYINTDGRLEVFARGTDNALWHIWQTATNAGWSNWQSLGGVITSNPAIYANTDGRLEVFARGADNALWHISQTTAHSGPWSSWASLNGVITSNPTVHINSDGRLEVFARGTDNALWHIWQTAPDSNLWSSWESLNGIITSDPVVIDTADGRLEVFARGADNALWHIWQTISHSGPWSGWQSLNGVITSAPAVAKNCDNRLEAFARGTDNALWHTWQTVSHSGPWSSWQSLNGVITSAPTAVRDADGRLEVFARGTDNALWLTWQTASSWSPWISLGGVLIDASAIK
|
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
| 377,960
| 0.422554
|
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
| -3.899998
|
MQPINTSNPDNTASYVKDEVEITSSTIALSEIVSVVNTSDGRLEVFGVGTDKAVWHNRQMAPHTGSPWSGWSSLKGQVTSKPVVYINTDGRLEVFARGTDNALWHIWQTATNAGWSNWQSLGGVITSNPAIYANTDGRLEVFARGADNALWHISQTTAHSGPWSSWASLNGVITSNPTVHINSDGRLEVFARGTDNALWHIWQTAPDSNLWSSWESLNGIITSDPVVIDTADGRLEVFARGADNALWHIWQTISHSGPWSGWQSLNGVITSAPAVAKNCDNRLEAFARGTDNALWHTWQTVSHSGPWSSWQSLNGVITSAPTAVRDADGRLEVFARGTDNALWLTWQTASSWSPWISLGGVLIDASAIK
|
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC)O)O)O
| 260
| 3.585027
|
CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
| -1.872603
|
GSHMELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEAFSAEENFLILTEMATNHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLLEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWRVNDHKFTPLLCEIWDVQ
|
c1ccc2c(c1)nc(n2[C@@H](C3CCCCC3)C(=O)NC4CCCCC4)c5ccc(cc5)Cl
| 0.07
| 7.154902
|
O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2ccccc21
| 0.415968
|
AEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAAS
|
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
| 0
| 13
|
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
| 4.163137
|
AEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAAS
|
C1[C@H]2[C@@H]([C@H](S1)CCCCC(=O)O)NC(=O)N2
| 0
| 13
|
O=C(O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21
| 4.163137
|
AEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAAS
|
c1cc(cc(c1)C(F)(F)F)c2cc3c(o2)C=CNC3=O
| 5.8
| 5.236572
|
O=c1[nH]ccc2oc(-c3cccc(C(F)(F)F)c3)cc12
| -0.813833
|
AEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAAS
|
COC(=O)c1cc(cnc1)c2cc3c(o2)C=CNC3=O
| 5.6
| 5.251812
|
COC(=O)c1cncc(-c2cc3c(=O)[nH]ccc3o2)c1
| -0.804063
|
AEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAAS
|
COC(=O)c1cccc(c1)c2cc3c(o2)C=CNC3=O
| 1.2
| 5.920819
|
COC(=O)c1cccc(-c2cc3c(=O)[nH]ccc3o2)c1
| -0.375176
|
AEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAAS
|
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=N)N2
| 1
| 6
|
N=C1N[C@@H]2[C@H](CCCCC(=O)O)SC[C@@H]2N1
| -0.324415
|
AEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAAS
|
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
| 0.12
| 6.920819
|
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
| 0.265902
|
AEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAAS
|
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
| 0
| 14
|
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
| 4.804216
|
AEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAAS
|
C1[C@H]2[C@@H]([C@H](S1)CCCCC(=O)O)NC(=O)N2
| 0
| 14
|
O=C(O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21
| 4.804216
|
AEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAAS
|
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
| 0.01
| 8
|
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
| 0.957743
|
AEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAAS
|
C1[C@H]2[C@@H]([C@H](S1)CCCCC(=O)O)NC(=O)N2
| 0.01
| 8
|
O=C(O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21
| 0.957743
|
AEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAAS
|
Cc1cc(ccc1O)/N=N/c2ccccc2C(=O)O
| 5
| 5.30103
|
Cc1cc(/N=N/c2ccccc2C(=O)O)ccc1O
| -0.77251
|
AEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAAS
|
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
| 0.0002
| 9.69897
|
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
| 2.046916
|
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