# PDB

code: 3p3g
affinity_type: I
sequence:


code: 5izf
affinity_type: D
sequence:


code: 4yhm
affinity_type: D
sequence:


code: 3ggu
affinity_type: I
sequence:
PQITLWQRPIVTVKIEGQLKEALLDTGADDTVFEELTLSGRWKPRLIGGIGGFVRVRQYDQVPIEICGHKVIDTVLVGPTPTNVIGRNVMTQLGCTLNF|PQITLWQRPIVTVKIEGQLKEALLDTGADDTVFEELTLSGRWKPRLIGGIGGFVRVRQYDQVPIEICGHKVIDTVLVGPTPTNVIGRNVMTQLGCTLNF


code: 456c
affinity_type: I
sequence:
TLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYGPG|LKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYGPG


code: 4x24
affinity_type: I
sequence:


code: 3lxk
affinity_type: D
sequence:


code: 3nuo
affinity_type: I
sequence:
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLMTQIGATLNF|PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLMTQIGATLNF


code: 1pvn
affinity_type: I
sequence:


code: 4eb8
affinity_type: I
sequence:


code: 4zo5
affinity_type: I
sequence:


code: 2std
affinity_type: I
sequence:
DEITFSDYLGLMTCVYEWADSYDSKDWDRLRKVIAPTLRIDYRSFLDKLWEAMPAEEFVGMVSSKQVLGDPTLRTQHFIGGTRWEKVSEDEVIGYHQLRVPHQRYKDTTMKEVTMKGHAHSANLHWYKKIDGVWKFAGLKPDIRWGEFDFDRIFEDGRETFG|DEITFSDYLGLMTCVYEWADSYDSKDWDRLRKVIAPTLRIDYRSFLDKLWEAMPAEEFVGMVSSKQVLGDPTLRTQHFIGGTRWEKVSEDEVIGYHQLRVPHQRYKDTTMKEVTMKGHAHSANLHWYKKIDGVWKFAGLKPDIRWGEFDFDRIFEDGRETFG|DEITFSDYLGLMTCVYEWADSYDSKDWDRLRKVIAPTLRIDYRSFLDKLWEAMPAEEFVGMVSSKQVLGDPTLRTQHFIGGTRWEKVSEDEVIGYHQLRVPHQRYKDTTMKEVTMKGHAHSANLHWYKKIDGVWKFAGLKPDIRWGEFDFDRIFEDGRETFG


code: 3rdo
affinity_type: D
sequence:
HHHSTAEAGITGTWYNQLGSTLIVTAGADGALTGTYESAVGNAEGSYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSASTWSGQYVGGAEARINTQVLTTSGTTEANAWKSTLVGHDTFTKVKP


code: 1e66
affinity_type: I
sequence:


code: 2drc
affinity_type: D
sequence:
MISLIAALAVDRVIGMENAMPFNLPADLAWFKRNTLDKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR|MISLIAALAVDRVIGMENAMPFNLPADLAWFKRNTLDKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR


code: 1hxb
affinity_type: I
sequence:
PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF|PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF


code: 1zsf
affinity_type: I
sequence:
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEIUGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF|PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEIUGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF


code: 2vnp
affinity_type: I
sequence:
EHVILLNAQGVPTGTLEKYAAHTADTRLHLAFSSWLFNAKGQLLVTRRALSKKAWPGVWTNSVCGHPQLGESNEDAVIRRCRYELGVEITPPESIYPDFRYRATDPSGIVENEVCPVFAARTTSALQINDDEVMDYQWCDLADVLHGIDATPWAFSPWMVMQATNREARKRLSAFT


code: 3ies
affinity_type: D
sequence:


code: 3rlb
affinity_type: D
sequence:
NVRLLTEIAFMAALAFIISLIPNTVYGWIIVEIACIPILLLSLRRGLTAGLVGGLIWGILSMITGHAYILSLSQAFLEYLVAPVSLGIAGLFRQKTAPLKLAPVLLGTFVAVLLKYFFHFIAGIIFWSQYAWKGWGAVAYSLAVNGISGILTAIAAFVILIIFVKKFPKLFIHSNY


code: 2xmy
affinity_type: I
sequence:


code: 1flr
affinity_type: D
sequence:


code: 1gar
affinity_type: I
sequence:


code: 1igj
affinity_type: D
sequence:


code: 1rjk
affinity_type: I
sequence:


code: 4lhv
affinity_type: D
sequence:
GSHDYLFKLLLIGDSGVGKTCVLFRFSEDAFNSTFISTIGIDFKIRTIELDGKRIKLQIWDTTTAYYRGAMGIMLVYDITNEKSFDNIRNWIRNIEEHASADVEKMILGNKCDVNDKRQVSKERGEKLALDYGIKFMETSAKANINVENAFFTLARDIKAKMDKK


code: 4twp
affinity_type: I
sequence:


code: 1n4k
affinity_type: D
sequence:


code: 4rfm
affinity_type: I
sequence:


code: 3lzu
affinity_type: D
sequence:
PQITLWKRPLVTVKIGGQLKEALLDTGADDTVLEDINLPGKWKPKMIGGIGGFIKVRQYDQILIEICGKKAIGTVLVGPTPVNIIGRSMLTQIGCTLNF|PQITLWKRPLVTVKIGGQLKEALLDTGADDTVLEDINLPGKWKPKMIGGIGGFIKVRQYDQILIEICGKKAIGTVLVGPTPVNIIGRSMLTQIGCTLNF


code: 1sr7
affinity_type: D
sequence:


code: 5v82
affinity_type: I
sequence:


code: 4f3k
affinity_type: I
sequence:


code: 3u8n
affinity_type: I
sequence:


code: 4ggz
affinity_type: D
sequence:
LPAPSYWKNERGSELLIWSANSGTIQGTFTNHAQGFACQGIPYPAAGSVSPTGLYFVVTFAQCNSFTRWVGTIKGSQMPTSWTLFYVDNKGKPSRLKGGDIFTRVW


code: 5etj
affinity_type: I
sequence:


code: 1ie9
affinity_type: D
sequence:


code: 5dyo
affinity_type: D
sequence:


code: 3t3c
affinity_type: I
sequence:
PQISLWQRPVVTARIGGQLIEVLLDTGADDTVIEDIDLPGKWSPKMIAGIGGFVKVRQYDQILIEFCGKKAIGSVLVGPTPANVIGRNIMSQIGCTLNF|PQISLWQRPVVTARIGGQLIEVLLDTGADDTVIEDIDLPGKWSPKMIAGIGGFVKVRQYDQILIEFCGKKAIGSVLVGPTPANVIGRNIMSQIGCTLNF


code: 5b25
affinity_type: I
sequence:


code: 1rr6
affinity_type: D
sequence:


code: 1hvs
affinity_type: I
sequence:
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPANIIGRNLLTQIGCTLNF|PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPANIIGRNLLTQIGCTLNF


code: 2p15
affinity_type: D
sequence:


code: 5h8g
affinity_type: D
sequence:


code: 4q1y
affinity_type: I
sequence:
PQITLWKRPLVTIRIGGQLKEALLDTGADDTIFEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF|PQITLWKRPLVTIRIGGQLKEALLDTGADDTIFEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF


code: 4lvt
affinity_type: I
sequence:
YDNREIVMKYIHYKLSQRGYEWDASEVVHLTLRQAGDDFSRRYRRDFAEMSSQLHLTPFTARGRFATVVEELFRDGVNWGRIVAFFEFGGVMCVESVNREMSPLVDNIALWMTEYLNRHLHTWIQDNGGWDAFVELYGP


code: 1c4u
affinity_type: I
sequence:


code: 4wt2
affinity_type: D
sequence:
MSVPTDGAVTTSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV


code: 4ffs
affinity_type: D
sequence:


code: 5ehq
affinity_type: I
sequence:


code: 2zx7
affinity_type: I
sequence:


code: 1b8n
affinity_type: I
sequence:


code: 1n46
affinity_type: I
sequence:


code: 4yo8
affinity_type: I
sequence:


code: 4lch
affinity_type: I
sequence:


code: 1b8o
affinity_type: I
sequence:


code: 3myg
affinity_type: D
sequence:


code: 4agc
affinity_type: I
sequence:


code: 5alb
affinity_type: D
sequence:


code: 4yho
affinity_type: D
sequence:


code: 4omc
affinity_type: I
sequence:


code: 5c1m
affinity_type: I
sequence:


code: 3utu
affinity_type: I
sequence:


code: 1m7y
affinity_type: D
sequence:


code: 3lzs
affinity_type: D
sequence:
PQITLWKRPLVTVKIGGQLKEALLDTGADDTVLEDINLPGKWKPKMIGGIGGFIKVRQYDQILIEICGKKAIGTVLVGPTPVNIIGRNMLTQIGCTLNF|PQITLWKRPLVTVKIGGQLKEALLDTGADDTVLEDINLPGKWKPKMIGGIGGFIKVRQYDQILIEICGKKAIGTVLVGPTPVNIIGRNMLTQIGCTLNF


code: 4ase
affinity_type: I
sequence:


code: 1q84
affinity_type: I
sequence:


code: 3k8o
affinity_type: D
sequence:


code: 5c2h
affinity_type: I
sequence:


code: 3std
affinity_type: I
sequence:
GEITFSDYLGLMTCVYEWADSYDSKDWDRLRKVIAPTLRIDYRSFLDKLWEAMPAEEFVGMVSSKQVLGDPTLRTQHFIGGTRWEKVSEDEVIGYHQLRVPHQRYKDTTMKEVTMKGHAHSANLHWYKKIDGVWKFAGLKPDIRWGEFDFDRIFEDGRETFG|GEITFSDYLGLMTCVYEWADSYDSKDWDRLRKVIAPTLRIDYRSFLDKLWEAMPAEEFVGMVSSKQVLGDPTLRTQHFIGGTRWEKVSEDEVIGYHQLRVPHQRYKDTTMKEVTMKGHAHSANLHWYKKIDGVWKFAGLKPDIRWGEFDFDRIFEDGRETFG|GEITFSDYLGLMTCVYEWADSYDSKDWDRLRKVIAPTLRIDYRSFLDKLWEAMPAEEFVGMVSSKQVLGDPTLRTQHFIGGTRWEKVSEDEVIGYHQLRVPHQRYKDTTMKEVTMKGHAHSANLHWYKKIDGVWKFAGLKPDIRWGEFDFDRIFEDGRETFG


code: 4q1x
affinity_type: I
sequence:
PQITLWKRPLVTIRIGGQLKEALLDTGADDTILEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF|PQITLWKRPLVTIRIGGQLKEALLDTGADDTILEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF


code: 2i4v
affinity_type: I
sequence:
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLMTQIGMTLNF|PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLMTQIGMTLNF


code: 5h8e
affinity_type: D
sequence:


code: 2xpk
affinity_type: I
sequence:


code: 4f2w
affinity_type: I
sequence:


code: 4gbd
affinity_type: I
sequence:


code: 2x00
affinity_type: D
sequence:


code: 2j62
affinity_type: I
sequence:


code: 1lyb
affinity_type: I
sequence:


code: 5izj
affinity_type: D
sequence:


code: 2i4u
affinity_type: I
sequence:
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGMTLNF|PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGMTLNF


code: 4wkb
affinity_type: I
sequence:


code: 4jn2
affinity_type: D
sequence:


code: 4q1w
affinity_type: I
sequence:
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLMTQIGCTLNF|PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLMTQIGCTLNF


code: 1duv
affinity_type: D
sequence:


# Ligands

canonical_smiles:
[NH3+]CCCC[C@H](C(=O)N[C@@H](C[NH2+][C@H](C(=O)N[C@@H](C(=O)N)Cc1ccccc1)[C@@H](O)C)COCc1cccnc1)NC(=O)C


canonical_smiles:
[NH3+]CCCC[C@@H](C(=O)NCC(=O)N[C@H]([C@H]([NH2+][C@@H](C(=O)N)Cc1ccccc1)O)[C@H](O)C)[NH2+]Cc1ccc(cc1)c1cccnc1


canonical_smiles:
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O


canonical_smiles:
OC[C@H]([C@H]([C@@H]1O[C@](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@H]2O)O)O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O


canonical_smiles:
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)[NH2+][C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O)O)O


canonical_smiles:
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O


canonical_smiles:
CCCO[C@@H]1O[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)[C@@H](CO)O)O)[C@@H](CO)O


canonical_smiles:
OC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)[C@H](O)C)CCCC[N+](C)(C)C)Cc1ccccc1)[NH3+]


canonical_smiles:
OC[C@H]1O[C@H]([C@@H]([C@@H]1CS(=O)(=O)N[C@@H]([C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)n1ccc(=O)[nH]c1=O


canonical_smiles:
O=C(N[C@H](C(=O)NCC(=O)O)CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+])CC[C@@H](C(=O)O)[NH3+]


canonical_smiles:
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C


canonical_smiles:
OC[C@H]1OC[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)[NH2+][C@H]1[C@H](O)[C@H](C)[C@H]([C@@H]([C@H]1O)O)O)O)O


canonical_smiles:
OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O


canonical_smiles:
OC[C@H]1O[C@H](OP(OP(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)(O)O)(O)O)[C@@H]([C@H]([C@@H]1O)O)F


canonical_smiles:
C=CCO[C@@]1(C[C@@H](O[C@]2(O[C@H]([C@@H](CO)O)[C@@H]([C@@H]([C@@H]2O)O)O)C(=O)O)[C@H]([C@H](O1)[C@@H](CO)O)O)C(=O)O


canonical_smiles:
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCCNC(=O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCCNC(N)N)Cc1nc[nH]c1


canonical_smiles:
COP([C@]([C@H]1S[C@H]([C@@H]([N@@H+]1CC1=CN[C@@H]([NH2+][C@@H]1[NH3+])C)C)CCOP(OP(O)(O)O)(O)O)(C1CCCCC1)O)(O)O


canonical_smiles:
NC(=O)C[C@@H](C(=O)N[C@H]([C@@H](C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)C[C@H]1CCCC=C1)NC(=O)C1=CCc2c(N1)cccc2


canonical_smiles:
OC[C@H]1O[C@@H](S[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)S[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)OC)[C@@H]([C@H]([C@@H]1S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O


canonical_smiles:
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)OC)[C@@H]([C@H]([C@@H]1S[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O


canonical_smiles:
OC[C@H]1O[C@H](Oc2ccc(cc2)N(=O)=O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)NC(=O)C


canonical_smiles:
CNC(NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C)[C@H](O)C)CCC(=O)N)CCCC[NH+](C)C)[C@H](O)C)NC(=O)[C@@H]([NH3+])C)NC


canonical_smiles:
OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)[NH2+][C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O)O)O


canonical_smiles:
OC[C@H]1O[C@H](OP(OP(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)(O)O)(O)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C


canonical_smiles:
CC(C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)[NH3+])CCC(=O)O)CCC(=O)O)C


canonical_smiles:
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](O)C)CC(C)C)NC(=O)CNC(=O)[C@H]([C@H](CC)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)C)C


canonical_smiles:
NC(=O)CC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@]2(N(C1=O)O2)CC(=O)N)CCC(=O)N)Cc1c[nH]c2c1cccc2


canonical_smiles:
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O


canonical_smiles:
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O


canonical_smiles:
OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@H](O)[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C


canonical_smiles:
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O


canonical_smiles:
CC[C@@H]([C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)CC(=O)O)NC(=O)C)CCC(=O)O)CCC(=O)O)C


canonical_smiles:
CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(N)N)CCC(=O)N)[NH2+]C[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]([C@H](O)C)NC(=O)C)CCCC


canonical_smiles:
O[C@@H]1[C@H](O)[C@H](O[C@@H]1N1C=CCC(=C1)C(=O)N)COP(OP(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)(O)O)(O)O


canonical_smiles:
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(OP(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(O)(O)O)n1cnc2c1ncnc2N)(O)O)(O)O


canonical_smiles:
[NH3+]CC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)[C@H](O)C)Cc1ccccc1)C(C)C)Cc1ccccc1)CC(C)C)[C@H](CC)C


canonical_smiles:
C=CCO[C@]1(CO)C[C@@H](O[C@@]2(C[C@@H](O)[C@H]([C@H](O2)[C@@H](CO)O)O)C(=O)O)[C@H]([C@H](O1)[C@@H](CO)O)O


canonical_smiles:
O[C@H]1C[C@@H](O[C@@H]1COP(OP(OP(OP(OP(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)(O)O)(O)O)(O)O)(O)O)(O)O)n1cc(C)c(=O)[nH]c1=O


canonical_smiles:
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]3[C@@H]([C@H]2O)N=C(S3)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C


canonical_smiles:
CSCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC(C)C)CC(C)C)C)CCCNC(N)N)C)NC(=O)[C@H](C(C)C)[NH3+]


canonical_smiles:
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@H]1O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O


canonical_smiles:
OC[C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])[NH3+])C)C)CCCNC(N)N)CCCC[N+](C)(C)C


canonical_smiles:
OC[C@H]([C@H]([C@@H]1O[C@](OP(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(nc2=O)N)(O)O)(C(=O)O)[C@@H]([C@@H]([C@H]1NC(=O)C)O)F)O)O


canonical_smiles:
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)N/C(=N\O)/[C@@H]([C@H]2O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)OC)O)O


canonical_smiles:
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O


canonical_smiles:
OC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)O)CCCNC(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CCCNC(N)N


canonical_smiles:
OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)(O)O)O)n1cnc2c1ncnc2N


canonical_smiles:
SC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)[C@H](O)C)CC(=O)N)CCC(=O)N)Cc1[nH]cnc1)NC(=O)C


canonical_smiles:
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)COP(O)(O)O)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)[NH3+])CCCNC(N)N


canonical_smiles:
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C)CC(=O)N)[C@H](CC)C)CC(C)C)C)C(C)C)CC(C)C)[NH3+]


canonical_smiles:
OC(=O)[C@@H]1O[C@@H](O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O)O)C(=O)O)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1OC(=C[C@@H]([C@@H]1O)O)C(=O)O)O)O


canonical_smiles:
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1nc[nH]c1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)[NH3+])Cc1ccc(cc1)O)C


canonical_smiles:
COC(=O)[C@@H]1CCCN1C(=O)[C@@H](CP([C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)CCCC[NH3+])(O)O)C


canonical_smiles:
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)[NH2+]C[C@@H]([C@H]2O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C


canonical_smiles:
O[C@@H]1[C@@H]2OP(O)(O)OC[C@H]3O[C@H]([C@@H]([C@@H]3OP(OC[C@H]2O[C@H]1n1cnc2c1nc(N)[nH]c2=O)(O)O)O)n1cnc2c1nc(N)[nH]c2=O


canonical_smiles:
CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(N)N)CCC(=O)N)[NH2+]C[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]([C@H](OC)C)NC(=O)C)CCCC


canonical_smiles:
OC[C@H]1O[C@H](OP(OP(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)(O)O)(O)O)[C@@H]([C@H]([C@@H]1O)O)O


canonical_smiles:
NC(NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)[C@H](O)C)CCC(=O)N)CCCC[NH+](C)C)[C@H](O)C)NC(=O)[C@@H]([NH3+])C)N


canonical_smiles:
OC[C@H]1O[C@H](C[C@@H]1OP(OP(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)(O)O)(O)O)n1ccc(=O)[nH]c1=O


canonical_smiles:
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)C(C)C)CCC(=O)O)CCC(=O)O)NC(=O)C


canonical_smiles:
OC[C@H]1O[C@@H](OC)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)NC(=O)C


canonical_smiles:
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)O)[NH2+][C@H]1C=C(CO)[C@@H]([C@H]([C@@H]1O)O)O)O)O


canonical_smiles:
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](CO)[NH3+])CCC(=O)O


canonical_smiles:
OC[C@H]1O[C@H](OCCO[NH2+]CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(=O)O)Cc2ccc(cc2)O)Cc2c[nH]c3c2cccc3)[C@H]([C@H]([C@@H]1O)O)O


canonical_smiles:
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)Cc1c[nH]c2c1cccc2)Cc1c[nH]c2c1cccc2)CCC(=O)O


canonical_smiles:
OC[C@H]1O[C@H](O[C@@H]2C(=C[C@@H]([C@@H]([C@H]2O)O)[NH2+][C@@H]2[C@@H](C)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)CO)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O


canonical_smiles:
OCC(=O)[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@H](C2)[NH3+])O)c2c(C1)c(O)c1c(c2O)c(O)c2c(c1O)cccc2OC


canonical_smiles:
CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@H](C)[C@@H](C[C@H]1O)O)O


canonical_smiles:
OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)C(C)C)CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]1[NH2+]CCC1


canonical_smiles:
CO[C@H]1C[C@@H](C)CC2=C(OC)C(=O)C=C(C2=O)NC(=O)/C(=C/C=C\[C@@H]([C@H](/C(=C/[C@@H]([C@H]1O)C)/C)OC(=O)N)OC)/C


canonical_smiles:
OC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CCCNC(N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])C)CC(=O)O


canonical_smiles:
CO[C@H]1C[C@@H](C)C[C@@H]2C(=O)C(=CC(=O)[C@H]2OC)NC(=O)[C@H](CCC[C@@H]([C@H](/C(=C/[C@@H]([C@H]1O)C)/C)OC(=O)N)OC)C


canonical_smiles:
OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O


canonical_smiles:
OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O)O)NC(=O)C


canonical_smiles:
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)[C@H]3[C@@H]([C@H]2O)N[C@H](O3)N(C)C)[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C


canonical_smiles:
[NH3+]CCCC[C@@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CC(C)C)CC(C)C


canonical_smiles:
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CCCNC(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)[NH3+])CCCNC(N)N)C


canonical_smiles:
OC[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)CO)CC(=O)O)Cc1ccc(cc1)O)Cc1nc[nH]c1)CCC(=O)N)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@@H](C(C)C)[NH3+]


canonical_smiles:
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](CO)[NH3+])CC(=O)N)Cc1ccccc1)CCC(=O)O


canonical_smiles:
CC(=O)OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)S(=O)(=O)N


canonical_smiles:
NC(N/C=C\C[C@H](C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)C)C)[NH3+])N


canonical_smiles:
O[C@H](C[N@@H+]1CC[N@H+](C[C@H]1C(=O)NC(C)(C)C)Cc1cccnc1)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1


canonical_smiles:
O=C(CNC(=O)C1=N[C@H]2C(=O)NC(=[NH+]C2=NC1(C)C)N)NCCS(=O)(=O)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N


canonical_smiles:
OC[C@H]1O[C@@H](O[C@H]2[C@H](OC)O[C@H]([C@@H]([C@H]2O)O)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)NC(=O)C


canonical_smiles:
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C)Cc1[nH]cnc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](CCSC)[NH3+])CC(=O)O)CC(=O)N


canonical_smiles:
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O


canonical_smiles:
CC(C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CCC(=O)OCc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)c1noc(c1)C)C)C


canonical_smiles:
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)Cc1c[nH]cn1)CCCNC(N)N)Cc1ccccc1)NC(=O)[C@@H]([NH3+])C


canonical_smiles:
O=C(NCCSC(=O)c1ccc2c(c1O)cccc2)CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(O)(O)O)O)n1cnc2c1ncnc2N)(O)O)(O)O)(C)C)O


canonical_smiles:
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[N+](C)(C)C)O)O)O)NC(=O)C


canonical_smiles:
CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)(C)CCCCc1c3cn(C(=O)O2)cc3ccc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1


canonical_smiles:
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)[C@H](O)C)CC(=O)N)Cc1ccccc1)CC(=O)O)Cc1ccccc1)CC(=O)N)[NH3+])C


canonical_smiles:
COC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@H](C)[C@@H]3CC[C@](C3=C[C@@]3(C2=C(CC3)C(C)C)C)(O)COC)[C@@H]([C@@H]2[C@]31O[C@@H]([C@](O3)(C)CCOC=O)O2)O


canonical_smiles:
O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C


canonical_smiles:
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)C(C)C)CCC(=O)O)CCC(=O)O)NC(=O)C


canonical_smiles:
OC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CC(=O)O)Cc1ccccc1)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)[NH3+])CC(C)C


canonical_smiles:
OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO[C@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O


canonical_smiles:
OC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C)C)CCCC[N+](C)(C)C


canonical_smiles:
OC[C@H]1O/C(=N\OC(=O)Nc2ccccc2)/[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C


canonical_smiles:
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1O)O)O)O)O


canonical_smiles:
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)[C@H](O)C)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)[NH3+])CCCNC(N)N)CC(C)C


canonical_smiles:
O[C@H]1CC[C@]2([C@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@H](CCC(=O)NCCS(O)(O)O)C)C)O)C


canonical_smiles:
OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)OP(Nc1ncnc2c1ncn2[C@@H]1O[C@@H](C[C@@H]1O)OP(NC(=O)[C@@H]([C@H](C(C)C)O)O)(O)O)(O)O


canonical_smiles:
O[C@@H]1[C@@H]2OP(O)(O)OC[C@H]3O[C@H]([C@@H]([C@@H]3OP(OC[C@H]2O[C@H]1n1cnc2c1ncnc2N)(O)O)O)n1cnc2c1ncnc2N


canonical_smiles:
OC[C@@H]1NC(=O)[C@@H]([NH3+])CCCCNC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCNC(N)N)Cc1c[nH]c2c1cccc2)CC(=O)O)C(=O)O


canonical_smiles:
CO[C@H]1C[C@H](C)Cc2c(O)c(N[C@@H](O)[C@H](CCC[C@@H]([C@H]([C@@H](C[C@@H]([C@H]1O)C)C)OC(=O)N)OC)C)cc(c2OC)O


canonical_smiles:
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)[NH2+][C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O


canonical_smiles:
CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(C2=O)NC(=O)/C(=C/C=C\[C@@H]([C@H](/C(=C/[C@@H]([C@H]1O)C)/C)OC(=O)N)OC)/C


canonical_smiles:
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)Cc1ccccc1)CCCC[N+](C)(C)C)NC(=O)[C@@H]1CCC[NH2+]1


canonical_smiles:
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH3+])C)C


canonical_smiles:
Nc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(OP(OP(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cn(c2c1nc([nH]c2=O)N(C)C)C)(O)O)(O)O)(O)O


canonical_smiles:
CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)(C)CCCCc1c3CN(C(=O)O2)Cc3ccc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1


canonical_smiles:
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)OC)Cc1ccccc1)NC(=O)[C@H](C(C)C)[NH2+]C[C@@H]([C@H](CC(C)C)[NH3+])O)C


canonical_smiles:
OC[C@@H](N(C(=O)C)C)C(=O)N[C@@H](C(=O)NCC(=O)N([C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2cc(c3cc1ccc3O)c(O)cc2)C(=O)O)C)C


canonical_smiles:
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CCCNC(N)N)Cc1c[nH]c2c1cccc2)[NH3+]


canonical_smiles:
OC[C@H]1O[C@H](OP(OP(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)(O)O)(O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)O)C)NC(=O)C


canonical_smiles:
OC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C)CCCNC(N)N)[C@H](O)C)CC(=O)O)C)[NH3+]


canonical_smiles:
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@H]1O)NC(=O)c1c(F)c(F)c(c(c1F)F)OC)O


canonical_smiles:
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)n1nnc(c1)c1cccc(c1)F)O


canonical_smiles:
N[C@H](NC(=O)C)NCCC[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)N2C(=O)[C@@H](NC(=O)[C@@H]3N(C1=O)CCC3)C[C@H]2O


canonical_smiles:
CCCCC/C=C/CC[C@H](CSCCNC(=O)CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(O)(O)O)O)n1cnc2c1ncnc2N)(O)O)(O)O)(C)C)O)O


canonical_smiles:
C=CCO[C@@]1(C[C@@H](O[C@@]2(C[C@@H](O)[C@H]([C@H](O2)[C@@H](CO[C@@]2(C[C@@H](O)[C@H]([C@H](O2)[C@@H](CO)O)O)C(=O)O)O)O)C(=O)O)[C@H]([C@H](O1)[C@@H](CO)O)O)C(=O)O


canonical_smiles:
NC(=O)C[C@@H](C(=O)N[C@H]([C@@H](C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2


canonical_smiles:
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)[NH2+]C[C@@H]([C@H]2O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C


canonical_smiles:
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@@H]([C@H]3O)O)CO


canonical_smiles:
NC(NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)[C@H](O)C)CCC(=O)N)CCCC[N+](C)(C)C)[C@H](O)C)NC(=O)[C@@H]([NH3+])C)N


canonical_smiles:
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)COP(O)(O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+]


canonical_smiles:
CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(O2)nc2cc(OC)ccc2n1)C(C)(C)C)C(=O)NS(=O)(=O)[C@@H]1C=C1


canonical_smiles:
OC[C@H]1O[C@@H](OC)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)NC(=O)C


canonical_smiles:
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[NH2+]O[C@@H]2CO)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O


canonical_smiles:
NC(NCCC[C@H](C(=O)N[C@H](C(=O)NCCC1CCCCC1)C[C@H]1CCCC=C1)NC(=O)[C@@H](NC(=O)C[C@H]1CC[C@@H](C=C1)C1CCCCC1)C/C=C\CNC(=O)Cc1ccc(cc1)c1ccccc1)N


canonical_smiles:
Nc1nc2ncc(nc2c(=O)[nH]1)COP(OP(OP(OP(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)(O)O)(O)O)(O)O)(O)O


canonical_smiles:
CNC(=O)N[C@H](NCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)[C@@H](N(C1=O)C)Cc1ccccc1)C(=O)O)C(=O)O)N


canonical_smiles:
OC[C@@H](C(=O)N[C@@H]([C@H](OP(O)(O)O)C)C(=O)N[C@H](C(=O)N)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)Cc1nc[nH]c1


canonical_smiles:
OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)[NH3+]


canonical_smiles:
COC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]([N@@H+]1CCC(=C[C@H](C1)Cc1ccccc1)[C@@H](NC(=O)[C@@H]([NH3+])C)C)C


canonical_smiles:
[NH3+]CC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)CC(C)C)CC(=O)O)CCC(=O)O)CCC(=O)O


canonical_smiles:
OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO[C@]1(CO[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]([C@H]([C@@H]1O)O)CO)OC[C@@]1(O[C@H]2O[C@@H](CO)[C@H]([C@H]([C@H]2O)O)O)O[C@@H]([C@@H]([C@H]1O)O)CO


canonical_smiles:
O=C1N[C@H](Cc2ccc(c(c2)CCc2ccccc2)Cl)CC(=O)N(C)CCC[NH2+][C@H](CC(=O)N[C@@H]2C(=O)N(C1)c1ccccc1CC2)Cc1ccc(cc1)Cl


canonical_smiles:
OC[C@@H](C(=O)N[C@@H]([C@H](OP(O)(O)O)C)C(=O)N[C@H](C(=O)N)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CCc1ccccc1)CC(C)C


canonical_smiles:
NC(NCCC[C@H](C(=O)N[C@@H](C(=O)N)CCCNC(N)N)NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)N


canonical_smiles:
CCCO[C@@]1(C[C@@H](O[C@@]2(C[C@@H](O)[C@H]([C@H](O2)[C@@H](CO)O)O)C(=O)O)[C@H]([C@H](O1)[C@@H](CO)O)O)C(=O)O


canonical_smiles:
OC[C@H]1O[C@@]([C@H]([C@@H]1OP(O[C@H]1[C@H](O)OC[C@@H]([C@@H]1O)O)(O)O)O)(CO)O[C@H]1O[C@H](CO)[C@@H]([C@H]([C@H]1O)O)O


canonical_smiles:
OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(OC[C@@]1(O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]([C@H]([C@@H]1O)O)CO)CO[C@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO


canonical_smiles:
O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CCC(=C1)C(=O)C)COP(OP(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)(O)O)(O)O


canonical_smiles:
O=C1C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)C(=O)O


canonical_smiles:
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)[NH2+][C@H]1C[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O


canonical_smiles:
NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2[nH]cnc2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC1=O)Cc1ccccc1)C(=O)N)NC(=O)C


canonical_smiles:
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)N(C[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)Cc1[nH]cnc1)CC1CCCCC1)O)CC(C)C


canonical_smiles:
OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N)Cc1cccc2c1cccc2)NC(=O)C[C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1cccc2c1cccc2)NC(=O)C)CC(C)C)O


canonical_smiles:
NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1


canonical_smiles:
CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O


canonical_smiles:
NC(NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(N)N)C)[C@H](O)C)CCC(=O)N)CCCC[N+](C)(C)C)[C@H](O)C)NC(=O)[C@@H]([NH3+])C)N


canonical_smiles:
O[C@@H]1[C@@H](COP(OP(OP(OP(OP(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)(O)O)(O)O)(O)O)(O)O)(O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N


canonical_smiles:
CO[C@@H]1[C@@H](C)/C=C(\C)/[C@H](OC(=O)N)[C@@H](C)/C=C\C=C(\C(=O)NC2=CC(=O)C=C([C@@H]([C@H](C[C@@H]1OC)C)OC)C2=O)/C


canonical_smiles:
CC[C@@H](CNC(=O)[C@@H](C[C@@H]([C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1cccc2c1cccc2)Cc1cccc2c1cccc2)CC1CCCCC1)O)CC(C)C)C


canonical_smiles:
COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H]([NH3+])[C@@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)C


canonical_smiles:
O=C(OC(C)(C)C)N[C@H]1CCCCC/C=C\[C@H]2[C@](NC(=O)[C@H]3N(C1=O)C[C@@H](C3)OC(=O)n1cc3c(c1)cccc3F)(C2)C(=O)NS(=O)(=O)C1CC1


canonical_smiles:
CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O


canonical_smiles:
C=CCO[C@@]1(C[C@@H](O[C@@]2(C[C@@H](O)[C@H]([C@H](O2)[C@@H](CO)O)O)C(=O)O)[C@H]([C@H](O1)[C@@H](CO)O)O)C(=O)O


canonical_smiles:
Nc1[nH+]c(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(O[C@@H]1[C@@H](COP(O)(O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)(O)O


canonical_smiles:
Nc1[nH+]c(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@H]2[C@H]([C@H]1OP(O)(O)OC[C@H]1O[C@H]([C@H](OP(OC2)(O)O)[C@@H]1O)n1cnc2c1ncnc2N)O


canonical_smiles:
CC[C@@H]([C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)OP(O)(O)O)NC(=O)C)CCC(=O)O)CCC(=O)O)C


canonical_smiles:
CSCC[C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)[NH3+])CCC(=O)N)C


canonical_smiles:
O[C@@H](C[C@@H]([C@@H](c1ccccc1)C)C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)C[N@@H+]1CC[N@H+](C[C@H]1C(=O)NC(C)(C)C)Cc1ccc2c(c1)OCO2


canonical_smiles:
COC(=O)N[C@@H](C(C)(C)C)C(=O)NN(C(=O)CC[C@](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)(Cc1ccccc1)O)Cc1ccc(cc1)Br


canonical_smiles:
CC[C@@H](CNC(=O)CP([C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)CC(C)C)(O)O)C


canonical_smiles:
Nc1[nH+]c(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@H]2[C@H]([C@H]1OP(O)(O)OC[C@@H]1[C@@H](OP(OC2)(O)O)[C@H]([C@@H](O1)n1cnc2c1ncnc2N)O)O


canonical_smiles:
O[C@@H]1[C@@H]2OP(O)(O)OC[C@H]3O[C@H]([C@@H]([C@@H]3OP(OC[C@H]2O[C@H]1n1cnc2c1[nH]c(N)[nH+]c2=O)(O)O)O)n1cnc2c1[nH]c(N)[nH+]c2=O


canonical_smiles:
O[C@@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C)O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C


canonical_smiles:
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)CO)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CO)CC(=O)N)CO)C


canonical_smiles:
OC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)N)[NH3+]


canonical_smiles:
CC[NH+](CCCC[C@@H](C(=O)N[C@H](C(=O)OC)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccc(cc1)C(C)(C)C)Cc1ccccc1)C)CC(C)C)CC


canonical_smiles:
O=C(NCCSC(=O)CC[C@@H]1C(=O)CC[C@]2([C@H]1CCC2=O)C)CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(O)(O)O)O)n1cnc2c1ncnc2N)(O)O)(O)O)(C)C)O


canonical_smiles:
OC[C@H]1C[C@H]([NH2+][C@@H]2[C@@H](C)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O


canonical_smiles:
CC[C@@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)[NH3+])CCC(=O)O)Cc1ccc(cc1)O)C


canonical_smiles:
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])CCC(=O)N


canonical_smiles:
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C(C)C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)[NH3+])CC(C)C


canonical_smiles:
NC(=O)c1ccc(cc1)S(=O)(=O)N([C@H]1C[NH2+]C[C@@H]1N(S(=O)(=O)c1ccc(cc1)C(=O)N)Cc1ccc(cc1)C(F)(F)F)Cc1ccc(cc1)C(F)(F)F


canonical_smiles:
OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H](OC[C@H]([C@@H]1O)O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O


canonical_smiles:
OC[C@@H](C(=O)N[C@@H]([C@H](OP(O)(O)O)C)C(=O)N[C@H](C(=O)N)CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)[NH3+])CC(C)C


canonical_smiles:
COc1cc(OC[C@H]([C@H]([C@@H]([C@@H](COc2cc(F)cc(c2)c2ccc(cn2)C(=O)O)O)O)O)O)c(cc1NC(=O)CSc1ccc(cn1)C(=O)O)Cl


canonical_smiles:
CCc1cn2c3c1cc(cc3N(S(=O)(=O)C(C2)(C)C)C)C(=O)N[C@H]([C@@H]([C@@H]1[NH2+]CCN(C1=O)Cc1ccccc1)O)Cc1ccccc1


canonical_smiles:
CO[C@@H]1CC/C=C/c2cccc(c2)COC(=O)[C@H]2[NH2+]N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C)Cc1cccc(c1)O)CCC2


canonical_smiles:
NC(NCCC[C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]1[NH2+]CCC1)CCC(=O)O)Cc1ccccc1)N


canonical_smiles:
CC(C[C@@H]([C@H](CC(=O)N[C@H](C(=O)N[C@H]([C@H](CC(=O)O)O)CC(C)C)C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)C


canonical_smiles:
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]1[NH2+]CCC1)/C=C/C(=O)N)CC(=O)O


canonical_smiles:
CCC[C@@H]1C[C@H](C)C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)[C@H](C(=O)N2[C@H](C(=O)O[C@@H]([C@@H]([C@H](C[C@@H]1O)O)C)/C(=C/[C@@H]1CC[C@H]([C@@H](C1)OC)O)/C)CCCC2)O


canonical_smiles:
NC(=O)C[C@@H](C(=O)N[C@H]([C@@H](C[N@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2


canonical_smiles:
CC(CNC(=O)[C@H]([C@@H](O)C)[NH2+]C[C@H]([C@@H](NC(=O)c1cc(cc(c1)N(S(=O)(=O)C)C)C(=O)N[C@@H](c1ccccc1)C)Cc1ccccc1)O)C


canonical_smiles:
O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)C[N@@H+]1CC[N@H+](C[C@H]1C(=O)NC(C)(C)C)Cc1ccc2c(c1)OCO2


canonical_smiles:
O[C@H](C[N@@H+]1CCN(C[C@H]1C(=O)NC(C)(C)C)C(=O)c1cnc(c(n1)Cl)N1CC[N@H+](CC1)C)C[C@H](C(=O)N[C@H]1[C@@H](C)CC[C@H]1O)Cc1ccccc1


canonical_smiles:
C=CCNC(=O)[C@H](C(C)C)NC(=O)[C@](Cc1ccc(cc1)CC=C)(CCC[N@@H+](NC(=O)[C@H](C(C)(C)C)NC(=O)OC)Cc1ccc(cc1)c1cccs1)O


canonical_smiles:
CC(CNC(=O)[C@H](C(C)C)C[C@@H]([C@@H]1COCc2cccc(c2)[C@H](NC(=O)c2cc(C(=O)N1)cc(c2)N(S(=O)(=O)C)C)c1ccccc1)O)C


canonical_smiles:
N#N=N[C@H]1C[C@@H](O[C@@H]1COP(OP(OP(OP(OP(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)(O)O)(O)O)(O)O)(O)O)(O)O)n1cc(C)c(=O)[nH]c1=O


canonical_smiles:
NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O


canonical_smiles:
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O


canonical_smiles:
COC(=O)N[C@@H](C(C)(C)C)C(=O)N/[N](=C\c1ccc(cc1)c1cscc1)/CCC[C@@]1(O)Cc2ccc(cc2)CC/C=C\NC(=O)[C@@H](NC1=O)C(C)C


canonical_smiles:
COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1[C@H]1CCO[C@H]1O2)O)CC(C)C


canonical_smiles:
CC[C@@H]([C@@H](C(=O)NCc1ccccn1)NC(=O)[C@@H]([C@H](C(=O)[C@@H](NC(=O)[C@H](Cc1[nH]cnc1)NC(=O)COc1cccc2c1cccc2)CC1CCCCC1)O)C(C)C)C


canonical_smiles:
CC(C[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)NP(O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)(O)O)C


canonical_smiles:
O=c1ccn(c(=O)[nH]1)[C@H]1C[C@@H]([C@H](O1)COP(O)(O)O)OP(OP(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(O)(O)O)O)n1cnc2c1ncnc2N)(O)O)(O)O


canonical_smiles:
CO[C@H]1/C=C/C=C/CCOC(=O)[C@@H]2CCCN([NH2+]2)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([C@@H]([C@H]1C)OC)C)C(C)C)Cc1cccc(c1)O


canonical_smiles:
OC[C@H]1O[C@H](SC[C@H]2O[C@H](SC[C@H]3C[NH2+]C[C@H]([C@@H]3O)O)[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O


canonical_smiles:
O[C@H](C[N@@H+]1CC[N@H+](C[C@H]1C(=O)NC(C)(C)C)Cc1cccnc1)C[C@@H]([C@@H](c1ccccc1)C)C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2


canonical_smiles:
CCCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(N)N)[NH3+])CC(C)C)CCC(=O)O)C


canonical_smiles:
CCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCC)CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1NC(=O)C)O)[NH3+])O


canonical_smiles:
CO[C@@H]1CC/C=C/c2cccc(c2)[C@@H](C)OC(=O)[C@H]2[NH2+]N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C)C)CCC2


canonical_smiles:
NC(NCCC[C@H](C(=O)N[C@H](C(=O)NCCC1CCCCC1)C[C@@H]1CCC(=O)C=C1)NC(=O)[C@@H](NC(=O)C[C@H]1CC[C@H](C=C1)[C@@H]1CCCC=C1)C/C=C\CNC(=O)Cc1ccc(cc1)[C@@H]1CC=CC=C1)N


canonical_smiles:
O[C@H](C[N@@H+]1CCN(C[C@H]1C(=O)NC(C)(C)C)C(=O)/C=C/c1cccnc1)C[C@H](C(=O)N[C@H]1[C@@H](C)CC[C@H]1O)Cc1ccccc1


canonical_smiles:
CCCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(N)N)[NH3+])CC(C)C)Cc1ccccc1)CCC(=O)O)C


canonical_smiles:
NC(NCCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)CC(C)C)CCC(=O)N)Cc1ccc(cc1)O)C(C)C)Cc1ccc(cc1)O)[NH3+])N


canonical_smiles:
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(C(=O)/C=C/c1n(cnc1C(=O)N)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(O)(O)O)Cc1ccc2c(n1)c(=O)[nH]c(n2)N


canonical_smiles:
COC(=O)N[C@H](C(=O)N[N@@H+](Cc1ccc(cc1)c1cccnc1)CCC[C@@]1(O)Cc2ccc(cc2)C/C=C\CNC(=O)[C@@H](NC1=O)C(C)C)C(C)(C)C


canonical_smiles:
CC[C@@H](C[C@@H](/C=C/C(=O)O[C@@H]1[C@@H](O)[C@@]2(O[C@@]1(C(=O)O)[C@](O)(C(=O)O)[C@H](O2)C(=O)O)CCC(=C)[C@H]([C@@H](Cc1ccccc1)C)OC(=O)C)C)C


canonical_smiles:
OCC(/N=C(/Nc1ccc(cc1)C[C@@H]([NH+](CC(=O)O)CC(=O)O)C[N@@H+]([C@H]1CCCC[C@@H]1[NH+](CC(=O)O)CC(=O)O)CC(=O)O)\S)(CO)CO


canonical_smiles:
Cc1cn([C@H]2C[C@@H]([C@H](O2)COP(O)(O)O)OP(OP(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(O)(O)O)O)n2cnc3c2ncnc3N)(O)O)(O)O)c(=O)[nH]c1=O


canonical_smiles:
COC(=O)N[C@H](C(=O)N[N@@H+](Cc1ccc(cc1)c1ccccn1)CC[C@](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)(Cc1ccccc1)O)C(C)(C)C


canonical_smiles:
NC(NCCC[C@H](C(=O)N[C@@H](C(=O)N)CCCNC(N)N)NC(=O)CCCCCNC(=O)[C@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)C)N


canonical_smiles:
CC(C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH3+])C)C)C


canonical_smiles:
O[C@H]([C@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)N(Cc1ccccn1)C)Cc1ccccc1)O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)N(Cc1ccccn1)C)CC1CCCCC1


canonical_smiles:
C[NH+](CC[C@@H](Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC1=NS(=O)(=O)c2c1ccc(c2)N1CC[N@H+](CC1)Cc1ccccc1c1ccc(cc1)Cl)CSc1ccccc1)C


canonical_smiles:
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)n2nnc(c2)c2cccc(c2)F)O)[C@@H]([C@H]([C@H]1O)n1nnc(c1)c1cccc(c1)F)O


canonical_smiles:
Nc1[nH]c(=O)c2c(n1)N(CN2C)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(OP(OP(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O)(O)O)(O)O)(O)O


canonical_smiles:
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N)C(C)C)NC(=O)[C@@H]1CCC[N@H+]1C[C@@H]([C@H]1NC(=O)[C@H](CC(=O)N)NC(=O)CCCOc2ccc(C1)cc2)O)C


canonical_smiles:
COC(=O)N[C@@H](C(C)(C)C)C(=O)N[N@@H+](Cc1ccc(cc1)c1ccncc1)CCC[C@]1(Cc2ccccc2)[C@H](O)CN(C1=O)[C@@H]1[C@H](O)Cc2c1cccc2


canonical_smiles:
COC(=O)N[C@@H](C(C)(C)C)C(=O)N[N@@H+](Cc1ccc(cc1)c1ccccn1)C[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O


canonical_smiles:
CO[C@@H]1CC/C=C/c2cccc(c2)[C@@H](C)OC(=O)[C@H]2[NH2+]N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C)Cc1cccc(c1)O)CCC2


canonical_smiles:
CC[N@H+]1C[C@@]2(CC[C@@H]([C@]34[C@H]1[C@](O)([C@H]([C@H]23)OC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC)[C@H](C1)OC)O)OC)COC(=O)c1ccccc1N1C(=O)C[C@@H](C1=O)C


canonical_smiles:
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)C)CC(=O)N)CCC(=O)O)C(C)C)C)C(C)C)Cc1nc[nH]c1)NC(=O)C


canonical_smiles:
[NH3+]CCCC[C@H](C(=O)NCCCCCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N)CCCNC(N)N)CCCNC(N)N)NC(=O)CCCCCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N


canonical_smiles:
O=C1NCC(=O)NCC(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC1)CCCN(C(=O)C)O)CCCN(C(=O)C)O


canonical_smiles:
COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)Cc1ccccc1


canonical_smiles:
COC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)C)Cc1ccccc1)O


canonical_smiles:
NC(NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1nc[nH]c1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])C)CCC(=O)O)Cc1ccccc1)N


canonical_smiles:
CCCNC(=O)[C@H](C(C)C)NC(=O)[C@](Cc1ccc(cc1)CCC)(CCC[N@@H+](NC(=O)[C@H](C(C)(C)C)NC(=O)OC)Cc1ccc(cc1)c1ccncc1)O


canonical_smiles:
O=C([C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)OCc1cccc(c1)F)O)O)OCc1cccc(c1)F)N[C@@H]1[C@H](O)Cc2c1cccc2


canonical_smiles:
C/C=C/C(=O)C[C@H]1CC[C@@H]([C@@H](O1)CC(=O)NC[C@@H]([C@@H](C(=O)NCCC[C@H]1O[C@@]2(CCC[C@H](O2)CC[C@@H](/C=C(/[C@@H](O)C)\C)C)CC[C@@H]1C)C)O)C


canonical_smiles:
OCCCCOP(O[C@@H]1[C@@H](COP(O[C@H]2C[N@@H+](C[C@@H]2COP(OCCCO)(O)O)Cc2c[nH]c3c2ncnc3N)(O)O)O[C@H]([C@@H]1OC)n1cnc2c1[nH]c(N)[nH+]c2=O)(O)O


canonical_smiles:
COC(=O)N[C@@H](C(C)(C)C)C(=O)N[N@@H+](Cc1ccc(cc1)c1ccncc1)CCC[C@@]1(O)Cc2ccc(cc2)C/C=C\CNC(=O)[C@@H](NC1=O)C(C)C


canonical_smiles:
COC(=O)N[C@@H](C(C)(C)C)C(=O)N[N@@H+](C[C@](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)(Cc1ccccc1)O)Cc1ccc(cc1)c1cccnc1


canonical_smiles:
C=CCNC(=O)[C@H](C(C)(C)C)NC(=O)[C@](Cc1ccccc1)(CCC[N@H+](Cc1ccc(cc1)Br)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O


canonical_smiles:
OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N)CCC(=O)O)NC(=O)[C@@H](CP(c1ccc(cc1)Br)(O)O)Cc1onc(c1)c1ccc(cc1)c1cccc(c1)Cl


canonical_smiles:
COC(=O)N[C@@H](C(C)(C)C)C(=O)N[N@@H+](Cc1ccc(cc1)c1ccccc1)CCC[C@](C(=O)N[C@@H](C(C)(C)C)C(=O)NC)(Cc1ccccc1)O


canonical_smiles:
O=C([C@@H]([C@@H]([C@H]([C@H](C(=O)NCc1c(F)cccc1Cl)OCc1ccccc1)O)O)OCc1ccccc1)N[C@@H]1[C@H](O)Cc2c1cccc2


canonical_smiles:
C[NH+](CC[C@@H](Nc1ccc(cc1N(=O)=O)S(=O)(=O)Nc1ncnc2c1ccc(c2)N1CC[N@H+](CC1)Cc1ccccc1c1ccc(cc1)Cl)CSc1ccccc1)C


canonical_smiles:
COC(=O)N[C@@H](C(C)(C)C)C(=O)N[N@@H+](Cc1ccc(cc1)Br)CCC[C@@]1(O)Cc2ccc(cc2)C/C=C\CNC(=O)[C@@H](NC1=O)C(C)(C)C


canonical_smiles:
COC(=O)N[C@@H](C(C)(C)C)C(=O)N[N@@H+](Cc1ccc(cc1)c1ccccc1)CCC[C@]1(Cc2ccccc2)[C@H](O)CN(C1=O)[C@@H]1[C@H](O)Cc2c1cccc2


canonical_smiles:
OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)[NH2+]CC[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1


canonical_smiles:
CC(C[C@@H]1NC(=O)[C@H](CCC(=O)NCc2cccc(CNC(=O)[C@@H](NC(=O)C[C@@H]1O)CC(C)C)c2)NC(=O)C(Cc1cccc2c1cccc2)Cc1cccc2c1cccc2)C


canonical_smiles:
O=C([C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)OCc1cccc(c1F)F)O)O)OCc1cccc(c1F)F)N[C@@H]1[C@H](O)Cc2c1cccc2


canonical_smiles:
CO[C@@H]1/C=C/[C@H](C)[C@@H]2O[C@](O)([C@H](C)C(=O)O[C@@H](CCCC[C@@H]1OC)c1ccccc1)[C@@H]([C@H]([C@@H]2C)O)OC


canonical_smiles:
O=C1N(Cc2cccc(c2)C(=O)Nc2nc3c([nH]2)cccc3)[C@H](Cc2ccccc2)[C@@H]([C@H]([C@H](N1Cc1cccc(c1)C(=O)Nc1nc2c([nH]1)cccc2)Cc1ccccc1)O)O


canonical_smiles:
CC[C@@H]([C@@H](C(=O)N1O[C@]1(CSCC[C@H](CCC[C@@H](CCCC(C)C)C)C)C(=O)OC)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])CO)C


canonical_smiles:
COC(=O)N[C@@H](C(C)(C)C)C(=O)N[N@@H+](Cc1ccc(cc1)c1cscc1)CCC[C@](C(=O)N[C@@H](C(C)(C)C)C(=O)NC)(Cc1ccccc1)O


canonical_smiles:
COc1ccc2c(c1)nc(c(n2)C)O[C@@H]1C[C@@H]2N(C1)C(=O)[C@H](CCCCC/C=C\[C@H]1[C@](NC2=O)(C1)C(=O)NS(=O)(=O)C1(C)CC1)NC(=O)OC(C)(C)C


canonical_smiles:
Fc1ccc(c(c1)CO[C@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)OCc1cc(F)ccc1F)O)O)C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)F


canonical_smiles:
COC(=O)N[C@@H](C(C)(C)C)C(=O)N[N@@H+](Cc1ccc(cc1)Br)CCC[C@](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)(Cc1ccccc1)O


canonical_smiles:
O=C([C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)OCc1ccccc1F)O)O)OCc1ccccc1F)N[C@@H]1[C@H](O)Cc2c1cccc2


canonical_smiles:
COCCO[C@@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)C[C@@H]([C@@H](NC(=O)c1cc(cc(c1)N(S(=O)(=O)C)C)C(=O)N[C@@H](c1ccccc1)C)COc1cc(F)cc(c1)F)O


canonical_smiles:
O=C(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CCCCCCCC[C@H]1C[C@@H]2[C@]([C@H]1O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O


canonical_smiles:
CCCN(C(=O)c1cc(C)cc(c1)C(=O)N[C@H]([C@@H]([C@@H]1[NH2+]CCN(C1)S(=O)(=O)c1ccccc1)O)Cc1cc(F)cc(c1)F)CCC


canonical_smiles:
OC[C@@H](C(=O)N[C@@H]([C@H](OP(O)(O)O)C)C(=O)N)NC(=O)[C@H](Cc1cn(cn1CCCCCCCCc1ccccc1)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C)CC(C)C


canonical_smiles:
NC(NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)C(C)C)CCC(=O)O)[C@H](O)C)NC(=O)[C@@H](NC(=O)C)C)N


canonical_smiles:
CC([C@@H](C(=O)N[C@H](P([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)(O)O)Cc1ccccc1)NC(=O)OCc1ccccc1)C


canonical_smiles:
Oc1c(O)cccc1[C@H]1[NH2+][C@@H]([C@H](O1)C)C(=O)N(CCCNC(=O)c1cccc(c1O)O)CCCNC(=O)[C@H]1[NH2+][C@@H](O[C@@H]1C)c1cccc(c1O)O


canonical_smiles:
O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C(=O)N([C@@H]1Cc1ccccc1)Cc1cccc(c1)C(=O)Nc1nccs1)Cc1cccc(c1)C(=O)Nc1nccs1


canonical_smiles:
COC(=O)N[C@@H](C(C)(C)C)C(=O)N[N@@H+](C[C@](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)(Cc1ccccc1)O)Cc1ccc(cc1)Br


canonical_smiles:
COc1cc2CC(=O)N([C@H](c2cc1OC(C)C)c1ccc(cc1)Cl)c1ccc(cc1)N(C[C@@H]1CC[C@H](CC1)[N@H+]1CCN(C(=O)C1)C)C


canonical_smiles:
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)CS)[C@H](O)C)CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])[NH3+]


canonical_smiles:
COc1ccc2c(c1)nc(c(n2)CC)O[C@@H]1C[C@@H]2N(C1)C(=O)[C@H](CCCCCCC[C@@H]1[C@](NC2=O)(C1)C(=O)NS(=O)(=O)C1CC1)NC(=O)OC(C)(C)C


canonical_smiles:
O[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H]1OC(=O)N(C1)c1ccccc1)C[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCCNC1=O)C(C)C


canonical_smiles:
Fc1ccc(cc1)c1ccc(cc1)CC[C@@H](C(=O)N[C@H](C(=O)Nc1ccccc1)CC(C)C)C[C@@H](C(=O)O)CCCCN1Cc2c(C1=O)cccc2


canonical_smiles:
Nc1cccc(c1)COC(=O)N[C@H](C(=O)N[C@](C(=O)N[C@H](C(=O)O)CC(=O)N)(Cc1ccc(cc1)OP(O)(O)O)C)Cc1ccc(cc1)OP(O)(O)O


canonical_smiles:
CC[C@@H](C(=O)N[C@H](C(=O)N)Cc1cccc2c1cccc2)NC(=O)C[C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1cccc2c1cccc2)NC(=O)C)CC(C)C)O


canonical_smiles:
COc1ccc2c(c1)nc(cc2O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OC1CCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)O)c1csc(n1)NC(=O)C(C)C


canonical_smiles:
COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCCO2)O)CC(C)C


canonical_smiles:
CC[C@@H]([C@@H]1NC(=O)[C@@H]([NH2+]C[C@H]([C@@H](NC(=O)[C@@H](N2CCCC2=O)C(C)C)Cc2ccc(cc2)O)O)Cc2ccc(OCCCNC1=O)cc2)C


canonical_smiles:
COc1cccc(c1)C[NH2+]C[C@H]([C@@H](NC(=O)c1cc(cc(c1)N(S(=O)(=O)C)C)C(=O)N[C@@H](c1ccccc1)C)Cc1ccccc1)O


canonical_smiles:
CC(C[C@@H]([C@H](C[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CCC(=O)O)C)C)O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)[NH3+])CC(=O)N)C


canonical_smiles:
O=C([C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)OCc1ccc(cc1F)F)O)O)OCc1ccc(cc1F)F)N[C@@H]1[C@H](O)Cc2c1cccc2


canonical_smiles:
C[NH+](CC(=O)Nc1ccc2c(c1O)C(=O)C1=C(O)[C@]3([C@@H](C[C@@H]1C2)[C@H]([NH+](C)C)C(=C(C3=O)C(=O)N)O)O)C


canonical_smiles:
O=C([C@@H](C[C@H]([C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)OCc1ccccc1)O)OCc1ccccc1)N[C@@H]1[C@H](O)Cc2c1cccc2


canonical_smiles:
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)/N=N/c1ccc(cc1)C(=O)N[C@H](C(=O)O)C(C)C)C)CCCNC(N)N)C)[NH3+]


canonical_smiles:
CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NC)C(C)C)OCc1ccc(cc1)c1cscc1)O)O)OCc1ccc(cc1)c1cscc1


canonical_smiles:
CO[C@@H]1[C@@H](OC(=O)c2ccc([nH]2)C)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1Cl)oc(=O)c(c2O)NC(=O)c1ccc(c(c1)CC=C(C)C)O


canonical_smiles:
CC(C[C@@H]([C@H](C[C@H](C(=O)N[C@H](C(=O)NC(C)C)C(C)C)C)O)NC(=O)c1cc(cc(c1)N(S(=O)(=O)C)C)C(=O)N[C@@H](c1ccccc1)C)C


canonical_smiles:
O=C(OC(C)(C)C)N[C@H]1CCCCC/C=C\[C@H]2[C@](NC(=O)[C@H]3N(C1=O)C[C@@H](C3)O[C@@H]1[NH2+][C@H]3CCCC[C@H]3[NH2+][C@@H]1c1cccs1)(C2)C(=O)NS(=O)(=O)C1CC1


canonical_smiles:
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1[nH]cnc1)C)[NH2+]C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1[NH2+]CCC1)Cc1[nH]cnc1)CC(C)C)CO)Cc1ccccc1


canonical_smiles:
CC(=O)N[C@H](C(=O)N[C@H](C[C@@H]([C@@H](NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(=O)C)Cc1ccccc1)O)Cc1ccccc1)C(C)C


canonical_smiles:
O=C([C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccn1)C(C)C)OCc1ccccc1)O)O)OCc1ccccc1)N[C@H](C(=O)NCc1ccccn1)C(C)C


canonical_smiles:
CC[C@@H]([C@@H](C(=O)NC)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NC)[C@H](CC)C)OCc1ccccc1)O)O)OCC1=CCC=CC1)C


canonical_smiles:
C=CC1=C[C@H]2[C@@]3(CC1)C[C@H](C)[C@H](CN=C3CCCC(=C)C[C@@H]1CC[C@@]([C@@]3(O[C@@]4(O[C@@H](C[C@]56O[C@@H]2[C@H](O5)[C@H](O)[C@@H](C6)C)CCC4)CC3)O1)(C)O)C


canonical_smiles:
COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@H]([C@@H]([C@@H]1[NH2+]CCN(C1)S(=O)(=O)c1cccc(c1)C)O)Cc1cc(F)cc(c1)F


canonical_smiles:
COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@H]([C@@H]([C@@H]1[NH2+]C[C@@H](C1)Oc1ccccc1)O)Cc1cc(F)cc(c1)F


canonical_smiles:
O=C([C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CS(=O)(=O)C(C)(C)C)Cc1ccccc1)N[C@H]([C@H]([C@H](C1CC1)O)O)CC1CCCCC1


canonical_smiles:
ClC[C@H]([C@@]1(OC(=O)c2ccco2)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)Cl)O


canonical_smiles:
CC[C@@H]([C@@H]1NC(=O)[C@@H]([NH2+]C[C@H](C[C@H](C(=O)N[C@@H]2[C@H](O)Cc3c2cccc3)Cc2ccccc2)O)Cc2ccc(cc2)OCCCCCNC1=O)C


canonical_smiles:
O=C(N[C@H]([C@@H](C(=O)N1CSC([C@H]1C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)(C)C)O)Cc1ccccc1)COc1c(Cl)cccc1Cl


canonical_smiles:
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)(C)C)NC(=O)OC1CCCC1)Oc1cc(nc2c1ccc(c2Br)OC)c1csc(n1)NC(=O)C(C)C)C(=O)O


canonical_smiles:
C[NH+](CC[C@@H](Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CC[N@H+](CC1)Cc1ccccc1c1ccc(cc1)Cl)CSc1ccccc1)C


canonical_smiles:
COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)CC(C)C


canonical_smiles:
CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)OCc1ccccc1)O)O)OCc1ccccc1


canonical_smiles:
C/C=C\[C@@H]1/C=C(\C)/C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)C(=O)C(=O)N2[C@H](C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]1CC[C@H]([C@@H](C1)OC)O)/C)CCCC2


canonical_smiles:
COC(=O)N[C@@H](C(C)(C)C)C(=O)N[N@@H+](Cc1ccc(cc1)c1ccncc1)CC[C@]1(Cc2ccccc2)[C@H](O)CN(C1=O)[C@@H]1[C@H](O)Cc2c1cccc2


canonical_smiles:
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)NC(=O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O


canonical_smiles:
CC(C[C@@H]([C@H](C[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CCC(=O)O)C(C)C)C)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CC(C)C)CC(=O)O)C


canonical_smiles:
CC(C[C@@H]([C@H](C[C@H](C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)C)O)NC(=O)[C@H](CS(=O)(=O)C)NC(=O)OCn1nc(cc1C)C)C


canonical_smiles:
O=C([C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)OCc1ccccc1)O)O)OCc1ccccc1)N[C@@H]1[C@H](O)Cc2c1cccc2


canonical_smiles:
CO[C@@H]1C[C@@H](CC[C@H]1O)C[C@H]([C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C1)C)/C)O)OC)C)C)/C)C


canonical_smiles:
C[NH+]([C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2([C@H]4CC[C@@H]2c2ccc4c(c2)cncc4)C)C=C3[C@H]([C@@H]1O)O)C


canonical_smiles:
O=C(N[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCC(=O)O)CCC(=O)O)Cc1ccccc1)O)Cc1ccccc1)OCc1ccccc1


canonical_smiles:
NC(NCCC[C@H](C(=O)NCCCCCC(=O)N[C@@H](C(=O)N)CCCNC(N)N)NC(=O)CCCCCCCC(=O)N1CCN(CC1)c1ncnc2c1cc[nH]2)N


canonical_smiles:
O=C(N[C@H](C(=O)O)CCC(=O)O)N[C@H](C(=O)O)CCCCn1nnc(c1)COCCOCCOCCOCCOCCOCCOCCOCCNc1ccc(cc1N(=O)=O)N(=O)=O


canonical_smiles:
OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O


canonical_smiles:
O[C@@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)N(Cc1ccccn1)C)O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)N(Cc1ccccn1)C


canonical_smiles:
CCOP(=O)(COc1ccc(cc1)C[C@@H]([C@@H](CN(S(=O)(=O)c1ccc(cc1)OC)CC(C)C)O)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)OCC


canonical_smiles:
CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NC)C(C)C)OCc1ccc(cc1)c1cccnc1)O)O)OCc1ccc(cc1)c1cccnc1


canonical_smiles:
O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O


canonical_smiles:
O[C@@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)C[N@@H+]1CC[N@H+](C[C@H]1C(=O)NC(C)(C)C)Cc1cc2c(o1)cccc2


canonical_smiles:
O[C@H]([C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)N(Cc1ccccn1)C)O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)N(Cc1ccccn1)C


canonical_smiles:
Clc1ccc(cc1)C1=C(C[N@@H+]2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(c(c2)S(=O)(=O)C(F)(F)F)N[C@H](CC[NH+]2CCOCC2)CSc2ccccc2)CC(CC1)(C)C


canonical_smiles:
COc1cc(ccc1C(=O)O)NC(=O)C[C@@]1(C)C[C@H](c2cccc(c2)Cl)[C@H](N(C1=O)[C@@H](C1CC1)CS(=O)(=O)C(C)(C)C)c1ccc(c(c1)F)Cl


canonical_smiles:
COC(=O)c1coc(n1)c1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)CC(C)C


canonical_smiles:
CC([C@@H](C(=O)N[C@H](C(C([C@@H](NC(=O)[C@H](C(C)C)NC(=O)N(Cc1ccccn1)C)Cc1ccccc1)(O)O)(F)F)Cc1ccccc1)NC(=O)N(Cc1ccccn1)C)C


canonical_smiles:
O=C(N[C@H](C(=O)N[C@H]([C@@H](C(=O)N1CSC([C@H]1C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)(C)C)O)Cc1ccccc1)CS(=O)(=O)C)COc1cccc2c1ccnc2


canonical_smiles:
CC(CNC(=O)[C@H]([C@H](O)C)[NH2+]C[C@@H](NC(=O)c1cc(cc(c1)N(S(=O)(=O)C)C)C(=O)N[C@@H](c1ccccc1)C)Cc1ccccc1)C


canonical_smiles:
NC(NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(N)N)CCCNC(N)N)C(C)C)NC(=O)Cc1cccc(c1)CNC(N)N)N


canonical_smiles:
CC(CN(S(=O)(=O)c1ccc2c(c1)OCO2)C[C@H]([C@@H](NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(F)(F)F)Cc1ccccc1)O)C


canonical_smiles:
COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1[C@H]2CO[C@@H]3[C@@H]([C@H]1CO3)C2)O)CC(C)C


canonical_smiles:
CSC[C@@H](C(=O)N[C@H]([C@@H](C(=O)N1CSC([C@H]1C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)(C)C)O)Cc1ccccc1)NC(=O)COc1cccc2c1ccnc2


canonical_smiles:
O[C@@H](O[C@H]1CO[C@@H]2[C@H]1CCO2)[NH2+][C@H]([C@@H](CN(S(=O)(=O)c1ccc(cc1)C(=O)O)CC(C)C)O)Cc1ccccc1


canonical_smiles:
O[C@H]([C@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)N(Cc1ccccn1)C)O)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)N(Cc1ccccn1)C


canonical_smiles:
COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CCC[C@@H]2[C@H]1[C@H]1CCO[C@H]1O2)O)CC(C)C


canonical_smiles:
C[NH2+][C@H]1CO[C@H]2[C@@H]1[C@H](CO2)OC(=O)N[C@H]([C@@H](CN(S(=O)(=O)c1ccc(cc1)N)CC(C)C)O)Cc1ccccc1


canonical_smiles:
COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CCO[C@@H]2[C@H]1[C@H](CO2)[NH2+]CC)O)CC(C)C


canonical_smiles:
NC(NCCC[C@@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(N)N)CCCNC(N)N)NC(=O)Cc1ccc(cc1)CNC(N)N)N


canonical_smiles:
O[C@H]1CC[C@@H]2O[C@H]([C@@H](C2)C)/C(=C/CCC2=NCCC[C@@]32[C@@H](/C=C/1\C)C(=C(CC3)[C@@H]1C[C@@H](C(=O)O1)C)C)/C


canonical_smiles:
O[C@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)N(Cc1ccccn1)C)Cc1ccccc1)C[C@@H](NC(=O)[C@H](C(C)C)NC(=O)N(Cc1ccccn1)C)Cc1ccccc1


canonical_smiles:
COC(=O)N[C@@H]1CO[C@H]2[C@@H]1C[C@H](C2)OC(=O)N[C@H]([C@@H](CN(S(=O)(=O)c1ccc(cc1)OC)CC(C)C)O)Cc1ccccc1


canonical_smiles:
C[NH2+][C@H]1CO[C@H]2[C@@H]1[C@H](CO2)OC(=O)N[C@H]([C@@H](CN(S(=O)(=O)c1ccc(cc1)OC)CC(C)C)O)Cc1ccccc1


# PDBPDBMutation

mutations:
C13S|F14W|S16K|R17G|T18S|V19L|L20V|A21S|V25L|V26Q|L27M|I28L|V29L|Q30V|Q31K|G32E|D33G|L34V|A35Q|R36N|L37A|P38K|V39T|A45S|S46V|N47P|E48L|K52L|H53S|Y54R|G56P|A58S|A59K|A60S|S62L|K63E|A64K|A71E|D72E|C73L|Q75T|I76V|V77G|K78Q|R79G|E80V|G81A|L82V|L83S|P84M|N86T|A87V|T88L|I89K|S90T|K91S|A92S|G93W|K94N|P96D|Y97C|H98R|H99Y|I101L|A103V|G105A|R107E|S109R|G110N|Y111G|E112S|A113T|P114S|R115S|V116L|Y117K|L118I|L119M|R120E|R121D|A122I|V123I|Q124R|L125E|S126C|L127M|C128E|L129I|A130T|K132S|Y133L|K134S|Y135L|R136K|I140F|S144G|S145T|V147N|F148L|L152K|G153N|R154I|C155F|V156A|T158L|V160I|A162E|I163V|Q165K|K167S|K168S|H169K|C170N|K176Q|I178V|Y180F|V182L|D184P|V185S|S186D|E187H|K188E|T189N|V190I|E191Q|A194S|E195D|A196E|V197F|K198A|T199R|V200R|F201A

mutations_within_ligand:
0000000000000111111110011111111111111001000000010100000000000000111100000000010011000000000000111111101100000000000111111111100000000


mutations:
A0M|D3G|S7T|F9Y|L10T|A13G|S14G|A15P|H16N|A21T|F22I|S28G|S30T|I33S|V34I|L35F|V36L|V38F|A39Q|N41G|Q43H|S45A|F48Y|M49L|L51V|T57I|G64K|S66N|F68Y|V69T|I70V|M76I|V77I|V80L|A81V|T86K|E87D|I90V|M92V|D97N|D98E|F99Y|I101T|Q106L|G110A|T111S|F117Y|L120A|V121A|T124S|L125V|E128P|I131V|V135I|T136E|K139R|E140N|A142I|L143K|F146L|S147G|R151S|N155K|W158F|G161D|M164A|I166V|I169F|V172L|S173P|D176E|M177G|I178A|V179A|H180K|D184E|N185G|F186S|D187Q|K190E|A197K|Y200K|M202L|K204E|T207A|K209A|R210K|P211V|D213E|R216A|L218V|M219S|Q220M|D223G|S227T|F229Y|L230T|A233G|S234G|A235P|H236N|A241T|F242I|S248G|S250T|I253S|V254I|L255F|V256L|V258F|A259Q|N261G|Q263H|S265A|F268Y|M269L|L271V|T277I|G284K|S286N|F288Y|V289T|I290V|M296I|V297I|V300L|A301V|T306K|E307D|I310V|M312V|D317N|D318E|F319Y|I321T|Q326L|G330A|T331S|F337Y|L340A|V341A|T344S|L345V|E348P|I351V|V355I|T356E|K359R|E360N|A362I|L363K|F366L|S367G|R371S|N375K|W378F|G381D|M384A|I386V|I389F|V392L|S393P|D396E|M397G|I398A|V399A|H400K|D404E|N405G|F406S|D407Q|K410E|A417K|Y420K|M422L|K424E|T427A|K429A|R430K|P431V|D433E|R436A|L438V|M439S

mutations_within_ligand:
0001111111000011111111110100001110000000000111111111000000000000000001011000000000000000000000000000000000000000000000000000000000000001110000000010100000000000000000000000000000000000


mutations:
D1G|S5T|F7Y|L8T|K10N|A11S|S12G|A13P|H14N|F20I|S26G|I31P|L33F|V34L|V36L|A37M|N39G|Q41H|S43A|F46Y|M47L|L49I|T55V|G62K|S64N|D65N|F66Y|V67T|I68V|M74V|V75T|V78L|A79V|T84N|E85D|M90V|D95N|D96E|F97Y|I99T|Q104L|G108A|T109S|F115Y|L118A|V119A|T122S|L123V|E126P|V133I|T134E|K137R|E138N|A140I|L141K|F144L|S145G|R149S|V150T|N153K|G160N|M162A|I164V|I167F|V170L|S171T|M175I|I176A|V177A|H178N|F180L|D182E|D185R|K188E|A195K|H197N|Y198K|M200L|K202E|T205A|K207A|R208K|P209V|D211E|R213K|R214A|L216A|Q217A|S218A|D220G|S224T|F226Y|L227T|K229N|A230S|S231G|A232P|H233N|F239I|S245G|I250P|L252F|V253L|V255L|A256M|N258G|Q260H|S262A|F265Y|M266L|L268I|T274V|G281K|S283N|D284N|F285Y|V286T|I287V|M293V|V294T|V297L|A298V|T303N|E304D|M309V|D314N|D315E|F316Y|I318T|Q323L|G327A|T328S|F334Y|L337A|V338A|T341S|L342V|E345P|V352I|T353E|K356R|E357N|A359I|L360K|F363L|S364G|R368S|V369T|N372K|G379N|M381A|I383V|I386F|V389L|S390T|M394I|I395A|V396A|H397N|F399L|D401E|D404R|K407E|A414K|H416N|Y417K|M419L|K421E|T424A|K426A|R427K|P428V|D430E|R432K|R433A|L435A|M436A

mutations_within_ligand:
001111111000011111111010000011100000000011111111100000000000000001110010000000000000000000000000000000000000000000000000000000000111000000010110000000000000000000000000000000000


mutations_within_ligand: 11000011010110000000101010000000000000000000000000000000000000000
mutations:
K10N|G11S|T19A|T28S|S31P|I32V|F36L|Q37M|V49I|I55V|D65N|I74V|I75T|K84N|V88I|V129I|V150T|F156W|D159G|G160N|P171T|E174D|G175I|K178N|F179L|G183N|S184F|Q185R|H197N|R213K|V216A|M217A|S218A|K229N|G230S|T238A|T247S|S250P|I251V|F255L|Q256M|V268I|I274V|D284N|I293V|I294T|K303N|V307I|V348I|V369T|F375W|D378G|G379N|P390T|E393D|G394I|K397N|F398L|G402N|S403F|Q404R|H416N|R432K|V435A|S436A


mutations_within_ligand: 0000000000000000000000000000
mutations:
T132G|S133L|R134A|S143H|L145S|V146S|P147G|R148G|G149H|S150A|H151S|M152L|T285G|S286L|R287A|S296H|L298S|V299S|P300G|R301G|G302H|S303A|H304S|M305L|T438G|S439L|R440A|G441S


mutations_within_ligand: 111010000000000000000000001000000000
mutations:
Y11S|N12D|S16D|Y72S|R73K|E90D|R92K|E105N|A109W|Y135S|N136D|S140D|Y196S|R197K|E214D|R216K|E229N|A233W|Y258S|N259D|S263D|Y319S|R320K|E337D|R339K|E352N|A356W|Y382S|N383D|S387D|Y443S|R444K|E461D|R463K|E476N|A480W


mutations_within_ligand: 010001110000000000000000000001
mutations:
S31Y|K32R|D49E|K51R|N64E|S87Y|D88N|D92S|S143Y|K144R|D161E|K163R|N176E|S199Y|D200N|D204S|S255Y|K256R|D273E|K275R|N288E|P315S|S325Y|D326N|D330S|S382Y|K383R|D400E|K402R|N415E


mutations_within_ligand: 000000000000000111000000000000000000000000000000000000000000000000000000000011111111001111000
mutations:
Y36T|S38G|S40T|L42Q|W59Y|S63R|N110I|L112V|N114T|S115H|S116D|H118S|Q120M|Y121F|L122I|S152V|G154S|W156F|K212R|Y245T|S247G|S249T|L251Q|W268Y|S272R|N319I|L321V|N323T|S324H|S325D|H327S|Q329M|Y330F|L331I|S361V|G363S|W365F|D421R|D422A|Y456T|S458G|S460T|L462Q|W479Y|S483R|N530I|L532V|N534T|S535H|S536D|H538S|Q540M|Y541F|L542I|S572V|G574S|W576F|Y667T|S669G|S671T|L673Q|W690Y|S694R|N741I|L743V|N745T|S746H|S747D|H749S|Q751M|Y752F|L753I|S783V|G785S|W787F|Y881T|S883G|S885T|L887Q|W904Y|S908R|N955I|L957V|N959T|S960H|S961D|H963S|Q965M|Y966F|L967I|S997V|G999S|W1001F


mutations_within_ligand: 101101000110001101000110
mutations:
Q6K|R19K|I31V|F32I|I35M|V53I|P62I|C66A|V70A|V83I|M89L|C94A|Q105K|R118K|I130V|F131I|I134M|V152I|P161I|C165A|V169A|V182I|M188L|C193A


mutations:
M2N|N8K|V10I|I11V|T21S|L22P|N23E|R27E|V29I|S33K|E34H|L35Y|S38T|V40L|L44V|L52M|T57S|K72R|I75E|E76K|K79N|A80D|D83N|T88N|A89H|Q92E|A93S|E94Q|V95M|E97D|E100N|S104D|D106G|A112T|I113V|M122I|V124N|E127K|K128E|K132Q|Q135N|A136F|H137S|D140G|V142K|K144A|T145R|M147V|K150D|E153Q|M155V|N156A|V158T|G163D|M166A|D167A|F168Y|G171K|K174E|F178I|T180L|S189D|Q191K|Y194S|Y195V|K197Q|W198A|Y199D|Q200K|L211G|G213E|A216I|E217A|T221D|A224R|M225I|A226V|E228S|R229H|Q232K|F240I|E243N|D244S|K245D|D246T|D248F|V249G|Q250S|V255I|L256I|I257V|Y259M|S261T|K262G|W265G|N268D|L269V|P272S|Q273K|Y274L|S277E|Y280H|K281Q|F282I|G287D|D288A|I292V|Q295R|K296N|P297A|E298D|D299G|G300Q|G302W|F303Y|L304N|K306D|K307Q|A308G|I309L|E310N|N311G|T312I|G313K|K314N|F317I|N318T|Q319S|S320V|T321P|Y323T|P324E|E325G|V326A|L328I|T330I|V331I|S333G|L335V|S336A|I337A|R341T|E345R|K347S|E348P|E349S|E350R|I351L|E353K|T356R|A357H|D360N|H361A|K363A|D364E|R367A|N369D|N371E|A372S|L373A|R374E|E375Q|E376A|A378N|K379E|I380V|S381P|E383D|L392V|E393T|L395V|D396K|A397E|K402I|T403R|A404S|N406D|Y407S|N410S|N412A|K413Q|A415D|E416T|L417I|T419Q|L420A|V421I|N423K|K425Q|A426E|A427T|L428V|Q429N

mutations_within_ligand:
0000000000000000000000000000000001000000000000100000000000011110000000000000000010000000001111111000000011110000011101100000000001000000001111000000000000000000000000000000000000000000000000000


mutations:
M2N|N8K|V10I|I11V|T21S|L22P|N23E|R27E|V29I|S33K|E34H|L35Y|S38T|V40L|L44V|L52M|T57S|K72R|I75E|E76K|K79N|A80D|D83N|T88N|A89H|Q92E|A93S|E94Q|V95M|E97D|E100N|S104D|D106G|A112T|I113V|M122I|V124N|E127K|K128E|K132Q|Q135N|A136F|H137S|D140G|V142K|K144A|T145R|M147V|K150D|E153Q|M155V|N156A|V158T|G163D|M166A|D167A|F168Y|G171K|K174E|F178I|T180L|S189D|Q191K|Y194S|Y195V|K197Q|W198A|Y199D|Q200K|L211G|G213E|A216I|E217A|T221D|A224R|M225I|A226V|E228S|R229H|Q232K|F240I|E243N|D244S|K245D|D246T|D248F|V249G|Q250S|V255I|L256I|I257V|Y259M|S261T|K262G|W265G|N268D|L269V|P272S|Q273K|Y274L|S277E|Y280H|K281Q|F282I|G287D|D288A|I292V|Q295R|K296N|P297A|E299G|D300Q|F304N|K306D|K307Q|A308G|I309L|E310N|N311G|T312I|G313K|K314N|F317I|N318T|Q319S|L320V|A321P|S322K|Y323T|P324E|E325G|V326A|L328I|T330I|V331I|S333G|L335V|S336A|I337A|R341T|E345R|K347S|E348P|E349S|E350R|I351L|E353K|T356R|A357H|D360N|H361A|K363A|D364E|R367A|N369D|N371E|A372S|L373A|R374E|E375Q|E376A|A378N|K379E|I380V|Y382K|S383D|K384L|E385N|L392V|E393T|L395V|D396K|A397E|K402I|T403R|A404S|N406D|Y407S|N410S|N412A|K413Q|A415D|E416T|L417I|T419Q|L420A|V421I|N423K|K425Q|A426E|A427T

mutations_within_ligand:
00000000000000000000000000000000010000000000001000000000000111100000000000000000100000000011111110000000111100001011000000000010000000001111000000000000000000000000000000000000000000000000000


mutations_within_ligand: 0001100000110000001110010011000001100000111100
mutations:
K6Q|I12V|K19R|V31I|I32F|E34D|M35I|S36N|R40K|K42T|I46V|I53M|I61V|I62V|A66C|A70V|I71T|G72S|T73P|V81L|L88V|I92L|A94C|K105Q|I111V|K118R|V130I|I131F|E133D|M134I|S135N|R139K|K141T|I145V|I152M|I160V|I161V|A165C|A169V|I170T|G171S|T172P|V180L|L187V|I191L|A193C


mutations_within_ligand: 000111000001100000011100100111000001100000111100
mutations:
K6Q|I12V|K19R|N24D|V31I|I32F|E34D|M35I|S36N|R40K|K42T|I46V|I53M|I61V|I62V|A66C|A70V|I71T|G72S|T73P|V81L|L88V|I92L|A94C|K105Q|I111V|K118R|N123D|V130I|I131F|E133D|M134I|S135N|R139K|K141T|I145V|I152M|I160V|I161V|A165C|A169V|I170T|G171S|T172P|V180L|L187V|I191L|A193C


mutations_within_ligand: 000110000011000000111100100110000011000001111100
mutations:
K6Q|I12V|K19R|V31I|I32F|E34D|M35I|S36N|R40K|K42T|I46V|I53M|I61V|I62V|A66C|A70V|I71T|G72S|T73P|V75L|V81L|L88V|I92L|A94C|K105Q|I111V|K118R|V130I|I131F|E133D|M134I|S135N|R139K|K141T|I145V|I152M|I160V|I161V|A165C|A169V|I170T|G171S|T172P|V174L|V180L|L187V|I191L|A193C


mutations_within_ligand: 10110100011100011010001110
mutations:
Q6K|R19K|I31V|F32I|I35M|V53I|P62I|C66A|V70A|A81V|V83I|M89L|C94A|Q105K|R118K|I130V|F131I|I134M|V152I|P161I|C165A|V169A|A180V|V182I|M188L|C193A


mutations:
G3E|Q5S|L6K|A8V|Q9E|S10E|Q12D|S13R|S14T|A15S|E16Q|Q17V|L19W|F20N|Q21E|S22Y|V23A|A24E|S26N|A28N|H29Y|D30N|A35T|N37T|A38S|R39K|R40I|Q41L|E42L|E43Q|A44K|A45N|L46M|L47Q|S48I|Q49A|E50N|F51H|A52T|E53L|A54K|W55Y|Q57T|K58Q|K60R|E61K|L62F|Y63D|W64V|Q65N|F67L|T68Q|D69N|P70T|Q71T|L72I|R73K|G77K|A78K|R80Q|T81D|G83E|S84R|N86A|L89A|A90Q|K91E|R92L|Q93E|Q94E|A97K|L98I|S100L|Q101D|S103E|R104T|I105T|T108V|K110T|L113H|K114P|T115N|A116G|T117S|W119L|S120Q|D122E|I128V|L129M|S131T|S134K|A136E|M137D|F140W|H146R|N147D|A148K|I151R|P152A|L153I|K154L|P155Q|L156F|E158P|D159K|F160Y|T161V|A162E|S164I|E166Q|Y168A|K169R|Q170L|D171N|F173Y|T174V|T176A|A178D|Y179S|W183M|N185E|S186T|T188S|F189L|D191Q|H195R|Y197F|Q199E|E201Q|F210Y|R218H|D221A|R222Q|Y223H|R227E|D237N|S242T|E244S|M249L|D255S|K256A|N258S|L259M|V261T|S263E|T264A|Q267K|Q271T|A272P|T273R|H274R|R277K|V278E|E280D|E281D|E287G|S289L|M291V|E297N|G298K|A305T|R322G|R332T|T334N|M335L|D336E|Q337D|S339V|T340V|V341A|Y351F|L352M|S360A|R363E|E385K|K389S|I390L|G391N|D394S|R395S|V396E|T397G|N398G|D399S|T400D|S402H|Y406F|L408M|E413D|L418I|G421S|G430R|S433D|R435S|T436I|P437T|P438K|S439E|R440N|F443Q|D444E|Y447S|T450L|I455L|T460P|N462T|E463Q|T464G|H465D|A468P|V474I|N476S|V477S|T478V|V488I|L489I|K499Q|E500A|Y503H|E504T|Q509K|R514Q|T516K|K517E|A520Q|K521R|R523A|K524T|V525A|L526M|R527K|A528L|S530F|Q535P|V537A|L538M|K539Q|D540L|M541I|V542T|L544Q|D545P|A546N|L547M|D548S|Q550S|P551A|L552M|K554S|Q557K|L558P|V559L|T560L|Q561D|Q564R|E565T|Q566E|Q568E|Q569L|N570H|V573K|E578Q|Q580N|H582T|P584N|L585S

mutations_within_ligand:


mutations_within_ligand: 1111010000000000000000000000000000000
mutations:
S6Y|D7N|D11S|S29A|S67Y|K68R|D85E|K87R|N100E|S124Y|D125N|D129S|S147A|S185Y|K186R|D203E|K205R|N218E|G236K|S244Y|D245N|D249S|S267A|S305Y|K306R|D323E|K325R|N338E|S362Y|D363N|D367S|S385A|S423Y|K424R|D441E|K443R|N456E


mutations_within_ligand: 0100100011100000011110001001000111100000111100
mutations:
K6Q|L9I|I12V|G15E|I32F|M35L|S36T|P38S|K44R|M45L|I53V|K54R|I61V|I62P|A66C|A70V|G72D|V81T|I83V|L88V|L89M|I92L|A94C|K105Q|L108I|I111V|G114E|I131F|M134L|S135T|P137S|K143R|M144L|I152V|K153R|I160V|I161P|A165C|A169V|G171D|V180T|I182V|L187V|L188M|I191L|A193C


mutations_within_ligand: 010011000111000000111100010011000111100000111100
mutations:
K6Q|L9I|I12V|G15E|N24D|I32F|M35L|S36T|P38S|K44R|M45L|I53V|K54R|I61V|I62P|A66C|A70V|G72D|V81T|I83V|L88V|L89M|I92L|A94C|K105Q|L108I|I111V|G114E|N123D|I131F|M134L|S135T|P137S|K143R|M144L|I152V|K153R|I160V|I161P|A165C|A169V|G171D|V180T|I182V|L187V|L188M|I191L|A193C


mutations_within_ligand: 010010001110000001111100010010001111000001111100
mutations:
K6Q|L9I|I12V|G15E|I32F|M35L|S36T|P38S|K44R|M45L|I53V|K54R|I61V|I62P|A66C|A70V|G72D|V75L|V81T|I83V|L88V|L89M|I92L|A94C|K105Q|L108I|I111V|G114E|I131F|M134L|S135T|P137S|K143R|M144L|I152V|K153R|I160V|I161P|A165C|A169V|G171D|V174L|V180T|I182V|L187V|L188M|I191L|A193C


mutations_within_ligand: 10010000001111000011111001000000111110001111
mutations:
L9I|G15E|R19K|I31V|D34E|I35L|N36T|P38S|K40R|T42K|K44R|M45L|V46I|M53V|K54R|V62P|T71I|S72D|P73T|L81T|I83V|L89M|L108I|G114E|R118K|I130V|D133E|I134L|N135T|P137S|K139R|T141K|K143R|M144L|V145I|M152V|K153R|V161P|T170I|S171D|P172T|L180T|I182V|L188M


mutations_within_ligand: 101101000110001101000110
mutations:
Q6K|R19K|I31V|F32I|I35M|V53I|P62I|C66A|V70A|A81V|V83I|C94A|Q105K|R118K|I130V|F131I|I134M|V152I|P161I|C165A|V169A|A180V|V182I|C193A


mutations_within_ligand: 000111000000000000
mutations:
Y17W|Y95W|Y179W|W258H|E259D|L262A|Y304W|Y382W|Y466W|W545H|E546D|L549A|Y592W|Y670W|Y754W|W833H|E834D|L837A


mutations_within_ligand: 00100010000011000011111000010001000001100001111100
mutations:
T3S|K6Q|L9V|I12A|K13R|K19I|A21V|E34D|M35I|S36D|R40K|K42S|G47A|I53V|I62L|I65F|A66C|H68K|T73S|V81A|I83V|L88I|L89M|T90S|A94C|T102S|K105Q|L108V|I111A|K112R|K118I|A120V|E133D|M134I|S135D|R139K|K141S|G146A|I152V|I161L|I164F|A165C|H167K|T172S|V180A|I182V|L187I|L188M|T189S|A193C


mutations_within_ligand: 0010001100000110000111110000100011000001100001111100
mutations:
T3S|K6Q|L9V|I12A|K13R|K19I|A21V|N24D|E34D|M35I|S36D|R40K|K42S|G47A|I53V|I62L|I65F|A66C|H68K|T73S|V81A|I83V|L88I|L89M|T90S|A94C|T102S|K105Q|L108V|I111A|K112R|K118I|A120V|N123D|E133D|M134I|S135D|R139K|K141S|G146A|I152V|I161L|I164F|A165C|H167K|T172S|V180A|I182V|L187I|L188M|T189S|A193C


mutations_within_ligand: 0010001000001100001111110000100010000011000011111100
mutations:
T3S|K6Q|L9V|I12A|K13R|K19I|A21V|E34D|M35I|S36D|R40K|K42S|G47A|I53V|I62L|I65F|A66C|H68K|T73S|V75L|V81A|I83V|L88I|L89M|T90S|A94C|T102S|K105Q|L108V|I111A|K112R|K118I|A120V|E133D|M134I|S135D|R139K|K141S|G146A|I152V|I161L|I164F|A165C|H167K|T172S|V174L|V180A|I182V|L187I|L188M|T189S|A193C


mutations_within_ligand: 010001110011100000001111100010001110011100000001111100
mutations:
T3S|L9V|V12A|K13R|R19I|A21V|I31V|F32I|N36D|T42S|V46I|G47A|M53V|V61I|V62L|I65F|H68K|V70A|T71I|S72G|P73S|L81A|I83V|V88I|L89M|T90S|L92I|T102S|L108V|V111A|K112R|R118I|A120V|I130V|F131I|N135D|T141S|V145I|G146A|M152V|V160I|V161L|I164F|H167K|V169A|T170I|S171G|P172S|L180A|I182V|V187I|L188M|T189S|L191I


mutations_within_ligand: 0100001100000011100000001110001000011000000111000000011100
mutations:
T3S|I9V|V12A|K13R|E15G|K19I|A21V|F32I|E34D|L35I|T36D|S38P|R40K|K42S|R44K|L45M|G47A|R54K|V61I|P62L|I65F|H68K|V70A|D72G|T73S|T81A|V88I|T90S|L92I|T102S|I108V|V111A|K112R|E114G|K118I|A120V|F131I|E133D|L134I|T135D|S137P|R139K|K141S|R143K|L144M|G146A|R153K|V160I|P161L|I164F|H167K|V169A|D171G|T172S|T180A|V187I|T189S|L191I


mutations_within_ligand: 0011000001100000111000110000011000001110
mutations:
V12I|R19K|I31V|F32L|D34E|I35M|N36S|K40R|T42K|V46I|M53I|V61I|V62L|V70A|T71I|S72G|P73T|L81V|V88L|L92I|V111I|R118K|I130V|F131L|D133E|I134M|N135S|K139R|T141K|V145I|M152I|V160I|V161L|V169A|T170I|S171G|P172T|L180V|V187L|L191I


mutations_within_ligand: 1001000111000001111010010001110000011110
mutations:
I9L|V12I|E15G|F32L|L35M|T36S|S38P|R44K|L45M|V53I|R54K|V61I|P62L|V70A|D72G|T81V|V83I|V88L|M89L|L92I|I108L|V111I|E114G|F131L|L134M|T135S|S137P|R143K|L144M|V152I|R153K|V160I|P161L|V169A|D171G|T180V|V182I|V187L|M188L|L191I


mutations_within_ligand: 01000110000011001111100100011000001100111110
mutations:
S3T|V9L|A12I|R13K|I19K|V21A|I32L|D34E|I35M|D36S|K40R|S42K|A47G|V53I|F65I|K68H|S73T|A81V|V83I|I88L|M89L|S90T|S102T|V108L|A111I|R112K|I118K|V120A|I131L|D133E|I134M|D135S|K139R|S141K|A146G|V152I|F164I|K167H|S172T|A180V|V182I|I187L|M188L|S189T


