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
|
|---|---|---|---|---|---|
DTTPRRDAEYPPPELLEALKPLHDICLGKTGVTEEAIKKFSDEEIHEDEKLKCYMNCLFHEAKVVDDNGDVHLEKLHDSLPSSMHDIAMHMGKRCLYPEGETLCDKAFWLHKCWKQSDPKHYFLV | CCN(CC)C(=O)c1cccc(c1)C | 31.299999 | 4.504456 | CCN(CC)C(=O)c1cccc(C)c1 | -1.283177 |
MHHHHHHVDEENLYFQGGGRMSYNYVVTAQKPTAVNGCVTGHFTSAEDLNLLIAKNTRLEIYVVTAEGLRPVKEVGMYGKIAVMELFRPKGESKDLLFILTAKYNACILEYKQSGESIDIITRAHGNVQDRIGRPSETGIIGIIDPECRMIGLRLYDGLFKVIPLDRDNKELKAFNIRLEELHVIDVKFLYGCQAPTICFVYQDPQGRHVKTYEVSLREKEFNKGPWKQENVEAEASMVIAVPEPFGGAIIIGQESITYHNGDKYLAIAPPIIKQSTIVCHNRVDPNGSRYLLGDMEGRLFMLLLEKEEQMDGTVTLKDLRVELLGETSIAECLTYLDNGVVFVGSRLGDSQLVKLNVDSNEQGSYVVAMETFTNLGPIVDMCVVDLERQGQGQLVTCSGAFKEGSLRIIRNGIGGNGNSGEIQKLHIRTVPLYESPRKICYQEVSQCFGVLSSRIEVQDTSGGTTALRPSASTQALSSSVSSSKLFSSSTAPHETSFGEEVEVHNLLIIDQHTFEVLHAHQFLQNEYALSLVSCKLGKDPNTYFIVGTAMVYPEEAEPKQGRIVVFQYSDGKLQTVAEKEVKGAVYSMVEFNGKLLASINSTVRLYEWTTEKELRTECNHYNNIMALYLKTKGDFILVGDLMRSVLLLAYKPMEGNFEEIARDFNPNWMSAVEILDDDNFLGAENAFNLFVCQKDSAATTDEERQHLQEVGLFHLGEFVNVFCHGSLVMQNLGETSTPTQGSVLFGTVNGMIGLVTSLSESWYNLLLDMQNRLNKVIKSVGKIEHSFWRSFHTERKTEPATGFIDGDLIESFLDISRPKMQEVVANLQYDDGSGMKREATADDLIKVVEELTRIH | c1cc2c(c(c1)N)CN(C2=O)[C@H]3CCC(=O)NC3=O | 0.242 | 6.616185 | Nc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O | 0.070608 |
SVVVISQALPVPTRIPGVADLVGFGNGGVYIIRNSLLIQVVKVINNFGYDAGGWRVEKHVRLLADTTGDNQPDVVGFGENGVWISTNNGNNTFVDPPKMVLANFAYAAGGWRVEKHIRFMADLRKTGRADIVGFGDGGIYISRNNGGGQFAPAQLALNNFGYAQGWRLDRHLRFLADVTGDGLLDVVGFGENQVYIARNSGNGTFQPAQAVVNNFCIGAGGWTISAHPRVVADLTGDRKADILGFGVAGVYTSLNNGNGTFGAVNLVLKDFGVNSGWRVEKHVRCVSSLTNKKVGDIIGFGDAGVYVALNNGNGTFGPVKRVIDNFGYNQGWRVDKHPRFVVDLTGDGCADIVGFGENSVWACMNKGDGTFGPIMQLIDDMTVSKGWTLQKTVRYAANLYL | O=C(NC1C(OC(C(O)C1OC1OC(C(O)C(O)C1O)CO)CO)O)C | 110 | 3.958607 | CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O | -1.633109 |
MVEQIKDKLGRPIRDLRLSVTDRCNFRCDYCMPKEVFGDDFVFLPKNELLTFDEMARIAKVYAELGVKKIRITGGEPLMRRDLDVLIAKLNQIDGIEDIGLTTNGLLLKKHGQKLYDAGLRRINVSLDAIDDTLFQSINNRNIKATTILEQIDYATSIGLNVKVNVVIQKGINDDQIIPMLEYFKDKHIEIRFIEFMDVGNDNGWDFSKVVTKDEMLTMIEQHFEIDPVEPKYFGEVAKYYRHKDNGVQFGLITSVSQSFCSTCTRARLSSDGKFYGCLFATVDGFNVKAFIRSGVTDEELKEQFKALWQIRDDRYSDERTAQTVANRQRKKINMNYIGG | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N | 0.29 | 6.537602 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 0.02023 |
MGSSHHHHHHSSGLVPRGSHMASMTGGQQGRIPFVLPLPDGVPTGASIVLEGTLTPSAVFFTLDLVTGPASLALHFNVRLPLEGEKHIVCNSREGSSNWGEEVRPQEFPFEREKPFVLVIVIQSDTYQITVNGKPLVDFPQRLQGITRASLSGDLVFTRLTMYPPGDPRPTTLLPPPAAPLDVIPDAYVLNLPTGLTPRTLLTVTGTPTPLAEFFIVNLVYDLHYDSKNVALHFNVGFTSDSKGHIACNARMNGTWGSEITVSDFPFQRGKPFTLQILTREADFQVLVDKQPLTQFQYRLKELDQIKYVHMFGHVVQTHLEHQVPDTPVFSTAGVSKVYPQIL | O=C(NC1C(OC(C(O)C1OC1OC(C(O)C(O)C1O)CO)CO)O)C | 10,000 | 2 | CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O | -2.888731 |
MGSSHHHHHHSSGLVPRGSHMASMTGGQQGRIPFVLPLPDGVPTGASIVLEGTLTPSAVFFTLDLVTGPASLALHFNVRLPLEGEKHIVCNSREGSSNWGEEVRPQEFPFEREKPFVLVIVIQSDTYQITVNGKPLVDFPQRLQGITRASLSGDLVFTRLTMYPPGDPRPTTLLPPPAAPLDVIPDAYVLNLPTGLTPRTLLTVTGTPTPLAEFFIVNLVYDLHYDSKNVALHFNVGFTSDSKGHIACNARMNGTWGSEITVSDFPFQRGKPFTLQILTREADFQVLVDKQPLTQFQYRLKELDQIKYVHMFGHVVQTHLEHQVPDTPVFSTAGVSKVYPQIL | O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1 | 100,000 | 1 | OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O | -3.529809 |
MGSSHHHHHHSSGLVPRGSHMASMTGGQQGRIPFVLPLPDGVPTGASIVLEGTLTPSAVFFTLDLVTGPASLALHFNVRLPLEGEKHIVCNSREGSSNWGEEVRPQEFPFEREKPFVLVIVIQSDTYQITVNGKPLVDFPQRLQGITRASLSGDLVFTRLTMYPPGDPRPTTLLPPPAAPLDVIPDAYVLNLPTGLTPRTLLTVTGTPTPLAEFFIVNLVYDLHYDSKNVALHFNVGFTSDSKGHIACNARMNGTWGSEITVSDFPFQRGKPFTLQILTREADFQVLVDKQPLTQFQYRLKELDQIKYVHMFGHVVQTHLEHQVPDTPVFSTAGVSKVYPQIL | 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 | 200 | 3.69897 | 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 | -1.799557 |
GSSHHHHHHSSGLVPRGSHMSNVPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF | 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 | 38 | 4.420217 | 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 | -1.337181 |
GSSHHHHHHSSGLVPRGSHMSNVPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF | 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)O)O)CO)O | 87 | 4.060481 | 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](O)[C@H]1O | -1.5678 |
GSSHHHHHHSSGLVPRGSHMSNVPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF | O=C(NC1C(OC(C(O)C1OC1OC(C(O)C(O)C1O)CO)CO)O)C | 270 | 3.568636 | CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O | -1.883111 |
ERLCHPCPWEWTFFQGNCYFMSNSQRNWHDSITACKEVGAQLVVIKSAEEQNFLQLQSSRSNRFTWMGLSDLNQEGTWQWVDGSPLLPSFKQYWNRGEPNNVGEEDCAEFSGNGWNDDKCNLAKFWICKKSAASCSRDEEQFLSPAPATPNPPPA | c1cc(ccc1CNC(=O)[C@H]2C[C@@H]([C@H](C[C@@H]2C(=O)NCc3ccc(cc3)CO)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)n5cc(nn5)C[NH3+])OCCCl)CO | 52 | 4.283997 | [NH3+]Cc1cn([C@@H]2[C@@H](O[C@H]3C[C@H](C(=O)NCc4ccc(CO)cc4)[C@@H](C(=O)NCc4ccc(CO)cc4)C[C@@H]3OCCCl)O[C@H](CO)[C@@H](O)[C@@H]2O)nn1 | -1.424508 |
MAPFEIPDRYKKPAKMLHEICIAESGASEEQLRTCLDGTVPTAPAAKCYIHCLFDKIDVVDEATGRILLDRLLYIIPDDVKAAVDHLTRECSHIVTPDKCETAYETVKCYFNAHDEVIKFCHLLVLE | CC(C)c1ccc(cc1)/N=N/c2ccc(cc2)O | 0.12 | 6.920819 | CC(C)c1ccc(/N=N/c2ccc(O)cc2)cc1 | 0.265902 |
GIDPFTSENPNATLNPSKENISVKEQKRFGGVLVFARGADGSSMDPALVTDGESYVATGNIYDTLVQFKYGTTEIEPALATSWDISPDGLVYTFHLRKGVYFHQTKYWNKKVEFSAKDVLFSFERQMDKAKRYYSPGAKSYKYWEGMGMSHIIKSIEALDDYTIRFTLNGPEAPFLANLGMDFLSILSKDYADYLEQNNKKDELAKKPVGTGPFKFFLWNKDEKIILLKNQDYWGPKAYLDKVVVRTIPNSSTRALALRTGEIMLMTGPNLNEVEQLEKLPNIVVDKSAGLLASWLSLNTQKKYFNNPLVRLAINHAINVDDYIKVIYEGFAQKMVNPFPPTIWGYNYNIKPYEYDLKKAKELLKQAGYPNGFKTTIFTTSTRNPKGAVFIQASLAKIGIDVKIEVYEWGAYLKRTGLGEHEMAFAGWMADIADPDNFLYTLWSKQAASAIPTQNGSFYKSDAFSDLLIKAKRVSDQKEREALYLKAQEIIHKDAPYVPLAYPYSVVPHLSKVKGYKTTGVSVNRFFKVYLEK | O=C([O-])C(NC(=O)C(NC(=O)C(NC(=O)C([N+])CO)C(O)C)CO)C | 7.06 | 5.151196 | CC(NC(=O)C(CO)NC(=O)C(NC(=O)C([N+])CO)C(C)O)C(=O)[O-] | -0.868566 |
AMLPISMSDEGDSFLVKDSLGENKIPKNPSKVVILDLGILDTFDALKLNDKVVGVPAKNLPKYLQQFKNKPSVGGVQQVDFEAINALKPDLIIISGRQSKFYDKLKEIAPTLFVGLDNANFLSSFENNVLSVAKLYGLEKEALEKISDIKNEIEKAKSIVDEDKKALIILTNSNKISAFGPQSRFGIIHDVLGINAVDENIKVGTHGKSINSEFILEKNPDYIFVVDRNVILGNKERAQGILDNALVAKTKAAQNKKIIYLDPEYWYLASGNGLESLKTMILEIKNAVK | c1cc(c(c(c1)O)O)C(=O)NCCCCCNC(=O)c2cccc(c2O)O | 0.01 | 8 | O=C(NCCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O | 0.957743 |
AMLPISMSDEGDSFLVKDSLGENKIPKNPSKVVILDLGILDTFDALKLNDKVVGVPAKNLPKYLQQFKNKPSVGGVQQVDFEAINALKPDLIIISGRQSKFYDKLKEIAPTLFVGLDNANFLSSFENNVLSVAKLYGLEKEALEKISDIKNEIEKAKSIVDEDKKALIILTNSNKISAFGPQSRFGIIHDVLGINAVDENIKVGTHGKSINSEFILEKNPDYIFVVDRNVILGNKERAQGILDNALVAKTKAAQNKKIIYLDPEYWYLASGNGLESLKTMILEIKNAVK | c1cc(c(c(c1)O)O)C(=O)N[C@@H](CO)C(=O)OC[C@@H](C(=O)O)NC(=O)c2cccc(c2O)O | 0.0101 | 7.995678 | O=C(N[C@@H](COC(=O)[C@H](CO)NC(=O)c1cccc(O)c1O)C(=O)O)c1cccc(O)c1O | 0.954972 |
AMLPISMSDEGDSFLVKDSLGENKIPKNPSKVVILDLGILDTFDALKLNDKVVGVPAKNLPKYLQQFKNKPSVGGVQQVDFEAINALKPDLIIISGRQSKFYDKLKEIAPTLFVGLDNANFLSSFENNVLSVAKLYGLEKEALEKISDIKNEIEKAKSIVDEDKKALIILTNSNKISAFGPQSRFGIIHDVLGINAVDENIKVGTHGKSINSEFILEKNPDYIFVVDRNVILGNKERAQGILDNALVAKTKAAQNKKIIYLDPEYWYLASGNGLESLKTMILEIKNAVK | c1cc(c(c(c1)O)O)C(=O)NCCCCCNC(=O)c2cccc(c2O)O | 0.022 | 7.657578 | O=C(NCCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O | 0.738223 |
AMLPISMSDEGDSFLVKDSLGENKIPKNPSKVVILDLGILDTFDALKLNDKVVGVPAKNLPKYLQQFKNKPSVGGVQQVDFEAINALKPDLIIISGRQSKFYDKLKEIAPTLFVGLDNANFLSSFENNVLSVAKLYGLEKEALEKISDIKNEIEKAKSIVDEDKKALIILTNSNKISAFGPQSRFGIIHDVLGINAVDENIKVGTHGKSINSEFILEKNPDYIFVVDRNVILGNKERAQGILDNALVAKTKAAQNKKIIYLDPEYWYLASGNGLESLKTMILEIKNAVK | c1cc(c(c(c1)O)O)C(=O)NCCCCCCCCNC(=O)c2cccc(c2O)O | 0.058 | 7.236572 | O=C(NCCCCCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O | 0.468325 |
AMLPISMSDEGDSFLVKDSLGENKIPKNPSKVVILDLGILDTFDALKLNDKVVGVPAKNLPKYLQQFKNKPSVGGVQQVDFEAINALKPDLIIISGRQSKFYDKLKEIAPTLFVGLDNANFLSSFENNVLSVAKLYGLEKEALEKISDIKNEIEKAKSIVDEDKKALIILTNSNKISAFGPQSRFGIIHDVLGINAVDENIKVGTHGKSINSEFILEKNPDYIFVVDRNVILGNKERAQGILDNALVAKTKAAQNKKIIYLDPEYWYLASGNGLESLKTMILEIKNAVK | c1cc(c(c(c1)O)O)C(=O)NCCCCCCNC(=O)c2cccc(c2O)O | 0.033 | 7.481486 | O=C(NCCCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O | 0.625334 |
TSNVITQDLPIPVASRGFADIVGFGLDGVVIGRNAVNLQPFLAVKNFAQNAGGWLTTKHVRLIADTTGTGKGDIVGFGNAGVYVSVNNGKNTFADPPKMVIANFGYDAGGWRVEKHLRYLADIRKTGRADIIGFGEKGVLVSRNNGGLNFGPATLVLKDFGYDAGGWRLDRHLRFLADVTGNGHLDIVGFGDKHVFISRNNGDGTFAPAKSVIDNFCIDAGGWKIGDHPRFVADLTGDGTADIIGCGKAGCWVALNNGGGVFGQVKLVINDFGTDKGWQAAKHPRFIADLTGNGRGDVVGFGNAGVYVALNNGDGTFQSAKLVLKDFGVQQGWTVSKHRRFVVDLTGDGCADIIGFGEKETLVSYNDGKGNFGPVKALTNDFSFSGGKWAPETTVCWMANLDSSRH | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O | 28.309999 | 4.54806 | CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O | -1.255223 |
TSNVITQDLPIPVASRGFADIVGFGLDGVVIGRNAVNLQPFLAVKNFAQNAGGWLTTKHVRLIADTTGTGKGDIVGFGNAGVYVSVNNGKNTFADPPKMVIANFGYDAGGWRVEKHLRYLADIRKTGRADIIGFGEKGVLVSRNNGGLNFGPATLVLKDFGYDAGGWRLDRHLRFLADVTGNGHLDIVGFGDKHVFISRNNGDGTFAPAKSVIDNFCIDAGGWKIGDHPRFVADLTGDGTADIIGCGKAGCWVALNNGGGVFGQVKLVINDFGTDKGWQAAKHPRFIADLTGNGRGDVVGFGNAGVYVALNNGDGTFQSAKLVLKDFGVQQGWTVSKHRRFVVDLTGDGCADIIGFGEKETLVSYNDGKGNFGPVKALTNDFSFSGGKWAPETTVCWMANLDSSRH | O=C(NC1C(O)C(O)C(CO)OC1OC1C(O)C(OC2C(O)C(NC(=O)C)C(O)OC2CO)OC(CO)C1O)C | 41.650002 | 4.380385 | CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3NC(C)=O)C2O)C1O | -1.362716 |
VGGESMLRGVYQDKFYQGTYPQNKNDNWLARATLIGKGGWSNFKFLFLSPGGELYGVLNDKIYKGTPPTHDNDNWMGRAKKIGNGGWNQFQFLFFDPNGYLYAVSKDKLYKASPPQSDTDNWIARATEVGSGGWSGFKFLFFHPNGYLYAVHGQQFYKALPPVSNQDNWLARATKIGQGGWDTFKFLFFSSVGTLFGVQGGKFYEDYPPSYAYDNWLARAKLIGNGGWDDFRFLFF | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O | 51.279999 | 4.290052 | CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O | -1.420627 |
MMLSLNNLQNIIYNPVIPFVGTIPDQLDPGTLIVIRGHVPSDADRFQVDLQNGSSVKPRADVAFHFNPRFKRAGCIVCNTLINEKWGREEITYDTPFKREKSFEIVIMVLKDKFQVAVNGKHTLLYGHRIGPEKIDTLGIYGKVNIHSIGFSFSS | 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 | 0.33 | 6.481486 | 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 | -0.015744 |
MMLSLNNLQNIIYNPVIPFVGTIPDQLDPGTLIVIRGHVPSDADRFQVDLQNGSSVKPRADVAFHFNPRFKRAGCIVCNTLINEKWGREEITYDTPFKREKSFEIVIMVLKDKFQVAVNGKHTLLYGHRIGPEKIDTLGIYGKVNIHSIGFSFSS | O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1 | 3.1 | 5.508638 | OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O | -0.639417 |
MMLSLNNLQNIIYNPVIPFVGTIPDQLDPGTLIVIRGHVPSDADRFQVDLQNGSSVKPRADVAFHFNPRFKRAGCIVCNTLINEKWGREEITYDTPFKREKSFEIVIMVLKDKFQVAVNGKHTLLYGHRIGPEKIDTLGIYGKVNIHSIGFSFSS | O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1 | 76.92308 | 4.113944 | OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O | -1.533526 |
MMLSLNNLQNIIYNPVIPFVGTIPDQLDPGTLIVIRGHVPSDADRFQVDLQNGSSVKPRADVAFHFNPRFKRAGCIVCNTLINEKWGREEITYDTPFKREKSFEIVIMVLKDKFQVAVNGKHTLLYGHRIGPEKIDTLGIYGKVNIHSIGFSFSS | O=C(NC1C(OC(C(O)C1OC1OC(C(O)C(O)C1O)CO)CO)O)C | 2.1 | 5.677781 | CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O | -0.530983 |
MGNLTGNSKKAADSGDKPVIKMYQIGDKPDNLDELLANANKIIEEKVGAKLDIQYLGWGDYGKKMSVITSSGENYDIAFADNYIVNAQKGAYADLTELYKKEGKDLYKALDPAYIKGNTVNGKIYAVPVAANVASSQNFAFNGTLLAKYGIDISGVTSYETLEPVLKQIKEKAPDVVPFAIGKVFIPSDNFDYPVANGLPFVIDLEGDTTKVVNRYEVPRFKEHLKTLHKFYEAGYIPKDVATSDTSFDLQQDTWFVREETVGPADYGNSLLSRVANKDIQIKPITNFIKKNQTTQVANFVISNNSKNKEKSMEILNLLNTNPELLNGLVYGPEGKNWEKIEGKENRVRVLDGYKGNTHMGGWNTGNNWILYINENVTDQQIENSKKELAEAKESPALGFIFNTDNVKSEISAIANTMQQFDTAINTGTVDPDKAIPELMEKLKSEGAYEKVLNEMQKQYDEFLKNKKLEHHHHHH | O=C(NC1C(O)C(OC2C(O)C(OC3C(O)C(O)C(O)C(CO)O3)C(O)C(COC3C(O)C(OC4C(O)C(O)C(O)C(CO)O4)C(O)C(OC4C(O)C(O)C(O)C(CO)O4)O3)O2)C(CO)OC1O)C | 0.962 | 6.016825 | CC(=O)NC1C(O)OC(CO)C(OC2OC(COC3OC(OC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O | -0.313629 |
MGHHHHHHMTKIKWLGAFALVFVMLLGGCSLPGLGGASDDTIKIGAQSMTESEIVANMIAQLIEHDTDLNTALVKNLGSNYVQHQAMLGGDIDISATRYSGTDLTSTLGKEAEKDPKKALNIVQNEFQKRFSYKWFDSYGFDNTYAFTVTKKFAEKEHINTVSDLKKNASQYKLGVDNAWLKRKGDGYKGFVSTYGFEFGTTYPMQIGLVYDAVKNGKMDAVLAYSTDGRIKAYDLKILKDDKRFFPPYDCSPVIPEKVLKEHPELEGVINKLIGQIDTETMQELNYEVDGKLKEPSVVAKEFLEKHHYFD | C[N+](C)(C)CCO | 28 | 4.552842 | C[N+](C)(C)CCO | -1.252157 |
MGHHHHHHMTKIKWLGAFALVFVMLLGGCSLPGLGGASDDTIKIGAQSMTESEIVANMIAQLIEHDTDLNTALVKNLGSNYVQHQAMLGGDIDISATRYSGTDLTSTLGKEAEKDPKKALNIVQNEFQKRFSYKWFDSYGFDNTYAFTVTKKFAEKEHINTVSDLKKNASQYKLGVDNAWLKRKGDGYKGFVSTYGFEFGTTYPMQIGLVYDAVKNGKMDAVLAYSTDGRIKAYDLKILKDDKRFFPPYDCSPVIPEKVLKEHPELEGVINKLIGQIDTETMQELNYEVDGKLKEPSVVAKEFLEKHHYFD | CC1=N[C@@H](CCN1)C(=O)O | 1,500 | 2.823909 | CC1=N[C@H](C(=O)O)CCN1 | -2.36054 |
ERCGEQGSGMECPNNLCCSQYGYCGMGGDYCGKGCQNGACWTSKRCGSQAGGKTCPNNHCCSQYGHCGFGAEYCGAGCQGGPCRADIKCGSQAGGKLCPNNLCCSQWGYCGLGSEFCGEGCQNGACSTDKPCGKDAGGRVCTNNYCCSKWGSCGIGPGYCGAGCQSGGCDGVFAEAIATNSTLLAE | O=C(NC1C(O)C(O)C(CO)OC1OC1C(O)C(NC(=O)C)COC1CO)C | 140.845078 | 3.851258 | CC(=O)NC1COC(CO)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C1O | -1.701928 |
ERCGEQGSGMECPNNLCCSQYGYCGMGGDYCGKGCQNGACWTSKRCGSQAGGKTCPNNHCCSQYGHCGFGAEYCGAGCQGGPCRADIKCGSQAGGKLCPNNLCCSQWGYCGLGSEFCGEGCQNGACSTDKPCGKDAGGRVCTNNYCCSKWGSCGIGPGYCGAGCQSGGCDGVFAEAIATNSTLLAE | O=C(NC1C(OC(C(O)C1OC1OC(C(O)C(O)C1O)CO)CO)O)C | 113.63636 | 3.944483 | CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O | -1.642164 |
GSHMASEKVAVETSVYLSELEWKSASTGYGEIQKDASCDGNTITLKGENGEKVSYDKGIGTHAHSEIVYSLEGLDYYDYFETFVGVDQEMAGTVASISFEVYLDNEKVFDSGLMTGDTTQKHVKVPIAGKNTLKLVVKDGGDSIGSDHGSFGDAKLT | CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O | 2,083.333252 | 2.681241 | CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | -2.452001 |
GSCPKDWKPFVSHCYFILNDSKASWNESEEKCSHMGAHLVVIHSQAEQDFITSNLNTSAGYFIGLLDAGQRQWRWIDQTPYNKSATFWHKGEPNQDWERCVIINHKTTGWGWNDIPCKDEHNSVCQVKK | O=C(NC1C(O)C(O)C(CO)OC1OC1C(O)C(O)C(CO)OC1OCC1C(OC2C(NC(=O)C)C(O)C(O)C(CO)O2)C(OC2C(OC3C(NC(=O)C)C(O)C(O)C(CO)O3)C(O)C(O)C(CO)O2)C(O)C(OC)O1)C | 23 | 4.638272 | COC1OC(COC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2NC(C)=O)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2NC(C)=O)C1O | -1.19739 |
DVYHDGACPEVKPVDNFDWSQYHGKWWQVAAYPDHITKYGKCGWAEYTPEGKSVKVSRYSVIHGKEYFSEGTAYPVGDSKIGKIYHSYTIGGVTQEGVFNVLSTDNKNYIIGYFCSYDEDKKGHMDLVWVLSRSMVLTGEAKTAVENYLIGSPVVDSQKLVYSDFSEAACKVNNSNWSHPQFEK | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O | 0.002 | 8.69897 | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O | 1.405838 |
DVYHDGACPEVKPVDNFDWSQYHGKWWQVAAYPDHITKYGKCGWAEYTPEGKSVKVSRYSVIHGKEYFSEGTAYPVGDSKIGKIYHSYTIGGVTQEGVFNVLSTDNKNYIIGYFCSYDEDKKGHMDLVWVLSRSMVLTGEAKTAVENYLIGSPVVDSQKLVYSDFSEAACKVNNSNWSHPQFEK | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O | 0.0302 | 7.519993 | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O | 0.65002 |
DVYHDGACPEVKPVDNFDWSQYHGKWWQVAAYPDHITKYGKCGWAEYTPEGKSVKVSRYSVIHGKEYFSEGTAYPVGDSKIGKIYHSYTIGGVTQEGVFNVLSTDNKNYIIGYFCSYDEDKKGHMDLVWVLSRSMVLTGEAKTAVENYLIGSPVVDSQKLVYSDFSEAACKVNNSNWSHPQFEK | c1ccc(c(c1)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O)C(=O)O | 0.0352 | 7.453457 | O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 | 0.607366 |
SCVRDNSLVRDISQMPQSSYGIEGLSHITVAGALNHGMKEVEVWLQTISPGQRTPIHRHSCEEVFTVLKGKGTLLMGSSSLKYPGQPQEIPFFQNTTFSIPVNDPHQVWNSDEHEDLQVLVIISRPPAKIFLYDDWSMPHTAAVLKFPFVWDEDCFEAAKEQL | c1ccc2c(c1)cccc2CC(=O)O | 0.15 | 6.823909 | O=C(O)Cc1cccc2ccccc12 | 0.203776 |
MRGSHHHHHHTDPAYVPAPGYQPTYNPTLPYKRPIPGGLSVGMSVYIQGMAKENMRRFHVNFAVGQDDGADVAFHFNPRFDGWDKVVFNTMQSGQWGKEEKKKSMPFQKGKHFELVFMVMPEHYKVVVNGNSFYEYGHRLPVQMVTHLQVDGDLELQSINFLGG | O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1 | 600 | 3.221849 | OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O | -2.105429 |
AIPQKIRIGTDPTYAPFESKNAQGELVGFDIDLAKELCKRINTQCTFVENPLDALIPSLKAKKIDAIMSSLSITEKRQQEIAFTDKLYAADSRLVVAKNSDIQPTVASLKGKRVGVLQGTTQETFGNEHWAPKGIEIVSYQGQDNIYSDLTAGRIDAAFQDEVAASEGFLKQPVGKDYKFGGPAVKDEKLFGVGTGMGLRKEDNELREALNKAFAEMRADGTYEKLAKKYFDFDVYGG | c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N | 0.064 | 7.19382 | N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O | 0.440918 |
AIPQKIRIGTDPTYAPFESKNAQGELVGFDIDLAKELCKRINTQCTFVENPLDALIPSLKAKKIDAIMSSLSITEKRQQEIAFTDKLYAADSRLVVAKNSDIQPTVASLKGKRVGVLQGTTQETFGNEHWAPKGIEIVSYQGQDNIYSDLTAGRIDAAFQDEVAASEGFLKQPVGKDYKFGGPAVKDEKLFGVGTGMGLRKEDNELREALNKAFAEMRADGTYEKLAKKYFDFDVYGG | c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N | 0.03 | 7.522879 | N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O | 0.65187 |
HHHHHHMATETNYPVPYRSKLTEPFEPGQTLIIKGKTAEDSVRFTINLHNTSADFSGNDVPLHISVRFDEGKIVFNTFSKGEWGKEERKSNPYKKGDDIDIRIRAHDSKFSISVDQKEVKEYEHRVPLSSVTHFSVDGDILITYIHWGGKYYPVPYESGLAGDGLAPGKSLLIFATPEKKGKRFHINLLKKNGDIALHFNPRFDEKAIVRNSLISGEWGNEEREGKNPLEKGIGCDLEFRNEEYAFQIYVDGERFATYAHRLDPHDINGLQIGGDVEVTGIQMV | 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 | 24 | 4.619789 | 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 | -1.209239 |
HHHHHHMATETNYPVPYRSKLTEPFEPGQTLIIKGKTAEDSVRFTINLHNTSADFSGNDVPLHISVRFDEGKIVFNTFSKGEWGKEERKSNPYKKGDDIDIRIRAHDSKFSISVDQKEVKEYEHRVPLSSVTHFSVDGDILITYIHWGGKYYPVPYESGLAGDGLAPGKSLLIFATPEKKGKRFHINLLKKNGDIALHFNPRFDEKAIVRNSLISGEWGNEEREGKNPLEKGIGCDLEFRNEEYAFQIYVDGERFATYAHRLDPHDINGLQIGGDVEVTGIQMV | O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1 | 111 | 3.954677 | OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O | -1.635628 |
HHHHHHMATETNYPVPYRSKLTEPFEPGQTLIIKGKTAEDSVRFTINLHNTSADFSGNDVPLHISVRFDEGKIVFNTFSKGEWGKEERKSNPYKKGDDIDIRIRAHDSKFSISVDQKEVKEYEHRVPLSSVTHFSVDGDILITYIHWGGKYYPVPYESGLAGDGLAPGKSLLIFATPEKKGKRFHINLLKKNGDIALHFNPRFDEKAIVRNSLISGEWGNEEREGKNPLEKGIGCDLEFRNEEYAFQIYVDGERFATYAHRLDPHDINGLQIGGDVEVTGIQMV | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O | 78 | 4.107905 | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O | -1.537397 |
HHHHHHMATETNYPVPYRSKLTEPFEPGQTLIIKGKTAEDSVRFTINLHNTSADFSGNDVPLHISVRFDEGKIVFNTFSKGEWGKEERKSNPYKKGDDIDIRIRAHDSKFSISVDQKEVKEYEHRVPLSSVTHFSVDGDILITYIHWGGKYYPVPYESGLAGDGLAPGKSLLIFATPEKKGKRFHINLLKKNGDIALHFNPRFDEKAIVRNSLISGEWGNEEREGKNPLEKGIGCDLEFRNEEYAFQIYVDGERFATYAHRLDPHDINGLQIGGDVEVTGIQMV | O=C(NC1C(OC(C(O)C1OC1OC(C(O)C(O)C1O)CO)CO)O)C | 54 | 4.267606 | CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O | -1.435016 |
MGDTLTAGQKLERGGSLQSGNGAYTLTLQDDGNLVLYARDKAVWSTGTNGQDVVRAEVQTDGNFVLYTAEKPVWHTDTKGKKEVKLVLQDDRNLVLYAKDGPAWSLEHHHHHH | C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O | 30,769.230469 | 1.511883 | OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O | -3.201652 |
ASGLVASNLNLKPGECLRVRGEVAPDAKSFVLNLGKDSNNLCLHFNPRFNAHGDANTIVCNSKDDGAWGTEQREAVFPFQPGSVAEVCITFDQANLTVKLPDGYEFKFPNRLNLEAINYMAADGDFKIKCVAFD | O1N(C1C)C1C(OC(C(OC2OC(C(O)C(O)C2O)CO)C1O)CO)O | 99.009903 | 4.004322 | CC1ON1C1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O | -1.603802 |
MGSSHHHHHHSSGLVPRGSHMDVVIASSGGGWQEAQDKALWAPAAKALNITYTQDTFQNWAEARAQVESGSVTWDIIQIGIADEPQAKAAGVLEKLDPDIVNKADFPPGSVTDSFVANSNYSTLIAWNKKTYGDNGPKSMADFFDVKKFPGKRALWNQPIGMIEAAALALGTPRDKVYEFLSTEEGRKAAIAKLTELAPSVSVWWESGAQAAQLIKDGEVDMIITWGGRVQGAINDGANFAYTFNDAQLGTDGYAIVKGAPHRDAAMRFLKEMSKAEYQKDLPNSFATAPANMKAYDLAKYTPEKMATMASAPENVAVQYSVDPNFWAKHAKWASEAYDNVRLSRHHHHHH | C(CC(=O)N)[C@@H](C(=O)O)NC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O | 0.0198 | 7.703335 | NC(=O)CC[C@H](NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O | 0.767557 |
MGSSHHHHHHSSGLVPRGSHMDVVIASSGGGWQEAQDKALWAPAAKALNITYTQDTFQNWAEARAQVESGSVTWDIIQIGIADEPQAKAAGVLEKLDPDIVNKADFPPGSVTDSFVANSNYSTLIAWNKKTYGDNGPKSMADFFDVKKFPGKRALWNQPIGMIEAAALALGTPRDKVYEFLSTEEGRKAAIAKLTELAPSVSVWWESGAQAAQLIKDGEVDMIITWGGRVQGAINDGANFAYTFNDAQLGTDGYAIVKGAPHRDAAMRFLKEMSKAEYQKDLPNSFATAPANMKAYDLAKYTPEKMATMASAPENVAVQYSVDPNFWAKHAKWASEAYDNVRLSRHHHHHH | C(CC(=O)N)[C@@H](C(=O)O)NC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O | 0.0794 | 7.10018 | NC(=O)CC[C@H](NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O | 0.380887 |
MGSSHHHHHHSSGLVPRGSHMDVVIASSGGGWQEAQDKALWAPAAKALNITYTQDTFQNWAEARAQVESGSVTWDIIQIGIADEPQAKAAGVLEKLDPDIVNKADFPPGSVTDSFVANSNYSTLIAWNKKTYGDNGPKSMADFFDVKKFPGKRALWNQPIGMIEAAALALGTPRDKVYEFLSTEEGRKAAIAKLTELAPSVSVWWESGAQAAQLIKDGEVDMIITWGGRVQGAINDGANFAYTFNDAQLGTDGYAIVKGAPHRDAAMRFLKEMSKAEYQKDLPNSFATAPANMKAYDLAKYTPEKMATMASAPENVAVQYSVDPNFWAKHAKWASEAYDNVRLSRHHHHHH | C1[C@H]([C@H]([C@@H]([C@](O1)(CN[C@@H](CCC(=O)N)C(=O)O)O)O)O)O | 0.099 | 7.004365 | NC(=O)CC[C@H](NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O | 0.319462 |
SINNGTFDEPIVNDQANNPDEWFIWQAGDYGISGARVSDYGVRDGYAYITIADPGTDTWHIQFNQWIGLYRGKTYTISFKAKADTPRPINVKILQNHDPWTNYFAQTVNLTADWQTFTFTYTHPDDADEVVQISFELGEGTATTIYFDDVTVSPQ | O(C1OC(C(O)C(OC2OC(C(O)C(OC3OC(C(O)C(O)C3O)CO)C2O)CO)C1O)CO)C1C(O)C(OC2C(O)C(OC3C(O)C(OC(C3O)CO)O)OC(C2O)CO)OC(C1O)CO | 0.53 | 6.275724 | OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(CO)OC(OC4C(O)C(CO)OC(OC5C(O)C(CO)OC(OC6C(O)C(O)OC(CO)C6O)C5O)C4O)C3O)C2O)C(O)C(O)C1O | -0.147654 |
AFDGTWKVDRNENYEKFMEKMGINVVKRKLGAHDNLKLTITQEGNKFTVKESSNFRNIDVVFELGVDFAYSLADGTELTGTWTMEGNKLVGKFKRVDNGKELIAVREISGNELIQTYTYEGVEAKRIFKKE | CCCCCCCCCCCCCCCC(=O)O | 3.6 | 5.443697 | CCCCCCCCCCCCCCCC(=O)O | -0.681049 |
GKAFDDGAFTGIREINLSYNKETAIGDFQVVYDLNGSPYVGQNHVSFITGFTPVKISLDFPSEYIMEVSGYTGNVSGYVVVRSLTFKTNKKTYGPYGVTSGTPFNLPIENGLIVGFKGSIGYWLDYFSMYLSL | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O | 819.672119 | 3.08636 | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | -2.192288 |
PCLTGPRTCKDLLDRGHFLSGWHTIYLPDCRPLTVLCDMDTDGGGWTVFQRRVDGSVDFYRDWATYKQGFGSRLGEFWLGNDNIHALTAQGTSELRTDLVDFEDNYQFAKYRSFKVADEAEKYNLVLGAFVEGSAGDSLTFHNNQSFSTKDQDNDLNTGNCAVMFQGAWWYKNCHTSNLNGRYLRGTHGSFANGINWKSGKGYNYSYKVSEMKVRPA | C[N+](C)(C)CCOP(=O)(O)O | 3,700 | 2.431798 | C[N+](C)(C)CCOP(=O)(O)O | -2.611914 |
SGPIDFWSSHPGQSSAAERELIGRFQDRFPTLSVKLIDAGKDYDEVAQKFNAALIGTDVPDVVLLDDRWWFHFALSGVLTALDDLFGQVGVDTTDYVDSLLADYEFNGRHYAVPYARSTPLFYYNKAAWQQAGLPDRGPQSWSEFDEWGPELQRVVGAGRSAHGWANADLISWTFQGPNWAFGGAYSDKWTLTLTEPATIAAGNFYRNSIHGKGYAAVANDIANEFATGILASAVASTGSLAGITASARFDFGAAPLPTGPDAAPACPTGGAGLAIPAKLSEERKVNALKFIAFVTNPTNTAYFSQQTGYLPVRKSAVDDASERHYLADNPRARVALDQLPHTRTQDYARVFLPGGDRIISAGLESIGLRGADVTKTFTNIQKRLQVILDRQIM | C[N+](C)(C)CCO[P@](=O)(O)OC[C@@H](CO)O | 3.6 | 5.443697 | C[N+](C)(C)CCO[P@](=O)(O)OC[C@H](O)CO | -0.681049 |
KKYFMSSVRRMPLNRAKALCSELQGTVATPRNAEENRAIQNVAKDVAFLGITDQRTENVFEDLTGNRVRYTNWNEGEPNNVGSGENCVVLLTNGKWNDVPCSDSFLVVCEFSD | CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O | 5,700 | 2.244125 | CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | -2.732227 |
KKYFMSSVRRMPLNRAKALCSELQGTVATPRNAEENRAIQNVAKDVAFLGITDQRTENVFEDLTGNRVRYTNWNEGEPNNVGSGENCVVLLTNGKWNDVPCSDSFLVVCEFSD | C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC)O)O)O | 8,800 | 2.055517 | CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | -2.85314 |
KKYFMSSVRRMPLNRAKALCSELQGTVATPRNAEENRAIQNVAKDVAFLGITDQRTENVFEDLTGNRVRYTNWNEGEPNNVGSGENCVVLLTNGKWNDVPCSDSFLVVCEFSD | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O | 14,400 | 1.841637 | CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O | -2.990253 |
KKYFMSSVRRMPLNRAKALCSELQGTVATPRNAEENRAIQNVAKDVAFLGITDQRTENVFEDLTGNRVRYTNWNEGEPNNVGSGENCVVLLTNGKWNDVPCSDSFLVVCEFSD | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O | 114,000 | 0.943095 | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | -3.56629 |
KKYFMSSVRRMPLNRAKALCSELQGTVATPRNAEENRAIQNVAKDVAFLGITDQRTENVFEDLTGNRVRYTNWNEGEPNNVGSGENCVVLLTNGKWNDVPCSDSFLVVCEFSD | C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC)O)O)O | 21,700 | 1.66354 | CO[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | -3.104428 |
PGMAVAPTAREENVYMAKLAEQAERYEEMVEFMEKVSNSLGSEELTVEERNLLSVAYKNVIGARRASWRIISSIEQKEESRGNEEHVNSIREYRSKIENELSKICDGILKLLDAKLIPSAASGDSKVFYLKMKGDYHRYLAEFKTGAERKEAAESTLTAYKAAQDIATTELAPTHPIRLGLALNFSVFYYEILNSPDRACNLAKQAFDEAIAELDTLGEESYKDSTLIMQLLRDNLTLWTSDMQDDGADEIKEDPKPDEAKN | C[C@@H]1[C@@H]2CC[C@@](/C2=C/[C@]3(CCC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@@H]5[C@]6([C@@H](O4)COC)O[C@H](O5)C(O6)(C)CCOC=O)O)C(C)C)C)(COC)O | 2.5 | 5.60206 | COC[C@@H]1O[C@H](O[C@@H]2C3=C(C(C)C)CC[C@]3(C)/C=C3\[C@@H](CC[C@]3(O)COC)[C@@H](C)[C@H]2O)[C@H](O)[C@H]2O[C@H]3O[C@@]12OC3(C)CCOC=O | -0.579526 |
MKKGHHHHHHLVPRGSRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG | CC(=O)c1cn(c2c1cccc2)CC(=O)N3CCC[C@@H](C3)C(=O)O | 6.8 | 5.167491 | CC(=O)c1cn(CC(=O)N2CCC[C@H](C(=O)O)C2)c2ccccc12 | -0.858119 |
MSQAEFEKAAEEVRHLKTKPSDEEMLFIYGHYKQATVGDINTERPGMLDFTGKAKWDAWNELKGTSKEDAMKAYINKVEELKKKYGI | CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O | 0.0025 | 8.60206 | CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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 | 1.343711 |
QTVEAMAQGLPAPSYWKNERGSELLIWSANSGTIQGTFTNHAQGFACQGIPYPAAGSVSPTGLYFVVTFAQCNSFTRWVGTIKGSQMPTSWTLFYVDNKGKPSRLKGGDIFTRVW | C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 | 0.000066 | 10.180456 | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 | 2.355587 |
MAPLIVVTGLPSSGKTTRARQLYAYLEERIASQPKSQMPSQPQPQHPPQSQPPSQSQTSPIPPPLSSTPQYRLHYISDATLSISRSVYDLSPEKLPAHVRSANASEKDARAALYAAVKRVLGPKDIVILDSLNYIKGWRYQLYCEAKNARTPSCVLQVGGGVEKAREVNERRLERRERKLKEQGEKKEGEEKKEAAESDEEPYERSNWENLVFRYEEPNPMTRWDSPLFLLAWDDDEAQTRQVFDKIWDAIAGEGLEHHHHHH | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N | 1 | 6 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.324415 |
CSLPGLSAAADQTIKIGAQSMSESEIIASMLGQLIEHHTDLKTTTIKNLGSNAVQQQALMNGEIDIAATRYTGDALTGTLRMEPEKDPDKALALTQREFKKRYDLKWYDSYGFDNTYAFTVSKELADQYHLETVSDVKKWAPQLKLGVDNYWMKLKGNGYQDFTKTYGMTFGGTYPMQIGLVYDAVKSGKMDIVLAYSTDGRIKSYGLKMLKDDKQFFPPYDCSPVVPEKVLKEHPELEGIIKKMLGKIDTATMQELNYEVDGNLKEPSVVAKEYLEKHRYFES | C[N+](C)(C)CCO | 30.5 | 4.5157 | C[N+](C)(C)CCO | -1.275968 |
MGSKNESTASKASGTASEKKKIEYLDKTYEVTVPTDKIAITGSVESMEDAKLLDVHPQGAISFSGKFPDMFKDITDKAEPTGEKMEPNIEKILEMKPDVILASTKFPEKTLQKISTAGTTIPVSHISSNWKENMMLLAQLTGKEKKAKKIIADYEQDLKETKTKINDKAKDSKALVIRIRQGNIYIYPEQVYFNSTLYGDLGLKAPNEVKAAKAQELISLEKLSEMNPDHIFVQFSDDENADKPDALKDLEKNPIWKSLKAVKEDHVYVNSVDPLAQGGTAWSKVRFLKAAAEKLTQNKLAAALEHHHHHH | c1cc(c(c(c1)O)O)C(=O)NCc2cc(cc(c2)CNC(=O)c3cccc(c3O)O)CNC(=O)c4cccc(c4O)O | 1.03 | 5.987163 | O=C(NCc1cc(CNC(=O)c2cccc(O)c2O)cc(CNC(=O)c2cccc(O)c2O)c1)c1cccc(O)c1O | -0.332645 |
ENLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLGSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O | 0.01 | 8 | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 0.957743 |
ENLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLGSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK | C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O | 0.01 | 8 | OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O | 0.957743 |
ENLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLGSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O | 0.23 | 6.638272 | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 0.084768 |
ENLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLGSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK | C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O | 0.23 | 6.638272 | OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O | 0.084768 |
ENLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLGSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK | C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O | 0.44 | 6.356547 | O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O | -0.09584 |
ENLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLGSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK | C1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O | 0.44 | 6.356547 | O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O | -0.09584 |
ENLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLGSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK | C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O | 0.35 | 6.455932 | C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O | -0.032127 |
ENLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLGSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O | 0.35 | 6.455932 | C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | -0.032127 |
ENLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLGSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK | C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O | 3.8 | 5.420217 | C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O | -0.696102 |
ENLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLGSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O | 3.8 | 5.420217 | C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | -0.696102 |
ENLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLGSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK | C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O | 1.51 | 5.821023 | C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O | -0.439153 |
ENLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLGSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O | 1.51 | 5.821023 | C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | -0.439153 |
ENLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLGSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK | C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O | 0.14 | 6.853872 | O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O | 0.222984 |
ENLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLGSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK | C1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O | 0.14 | 6.853872 | O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O | 0.222984 |
GASGDVCQDCIQMVTDIQTAVRTNSTFVQALVEHVKEECDRLGPGMADICKNYISQYSEIAIQMMMHMQPKEICALVGFCDE | CCN(CC)CCC[C@@H](C)Nc1ccnc2c1ccc(c2)Cl | 31.847134 | 4.49693 | CCN(CC)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12 | -1.288002 |
GSHMVTTIPFWHSMEGELGKEVDSLAQRFNAENPDYKIVPTYKGNYEQNLSAGIAAFRTGNAPAILQVYEVGTATMMASKAIKPVYDVFKEAGIQFDESQFVPTVSGYYSDSKTGHLLSQPFNSSTPVLYYNKDAFKKAGLDPEQPPKTWQDLADYAAKLKASGMKCGYASGWQGWIQLENFSAWNGLPFASKNNGFDGTDAVLEFNKPEQVKHIAMLEEMNKKGDFSYVGRKDESTEKFYNGDCAMTTASSGSLANIREYAKFNYGVGMMPYDADAKDAPQNAIIGGASLWVMQGKDKETYTGVAKFLDFLAKPENAAEWHQKTGYLPITKAAYDLTREQGFYEKNPGADTATRQMLNKPPLPFTKGLRLGNMPQIRVIVDEELESVWTGKKTPQQALDTAVERGNQLLRRFEKSTKS | C([C@H](COP(=O)(O)O)O)O | 0.68 | 6.167491 | O=P(O)(O)OC[C@H](O)CO | -0.21704 |
RVQSGKIDCGDDAGWAKVPSDDPGRDNTRELAKNITFASPYCRPPVVLLSITQLDVEQSQNLRVIARLYSVSPSGFKASCYTWHNTKVYSMSISWISIENY | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O | 130 | 3.886057 | CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O | -1.679619 |
QTVSSCNVTGVWRNELGSTLRVKAEGSEVRGVYQTAVESTRGAAGHHRSARIIGMVSDGTQPTVSFSVLWEKGSCSAWVGQCFILDDGAQVLKTFWMLRSVADNLASAWGSTRMGEDIFFKTGVSN | C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 | 0.00513 | 8.289883 | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 | 1.14358 |
MGSDKIHHHHHHENLYFQGRDKPLVFFNRQPSDPLTGKVDMAAMNWNDKTYYVGFDAKFGGSIQGKMILDFLASSESSVDRNGDGIIGYVLCIGDVGHNDSKVRTEGIRRALGTWTGSSDPGQAKEGQAVVGGKSYKVVELEGKAMTGTDGSTANTNSATESMGSWVAKFADKIDLVISNNDGMAMGCLQASNYPRGLPIFGYDANADAVESVGKGELTGTVSQNVDAQAVAVLQIIRNLLDGSSGEDVVANGISRPDAHGNKISAPVQYWEDVKAIMADNSEVTSANWKEYTRGARDAGVRQVSAPTKKVLLTVHNASNDFLASAYLPALKHYAPLLNVDLTVVQGDGQNELSCLDKFTNLDMFDAFAVNMVKTNSGADYTDKLKY | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O | 12.7 | 4.896196 | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O | -1.03204 |
KEVKIGMAIDDLRLERWQKDRDIFVKKAESLGAKVFVQSANGNEETQMSQIENMINRGVDVLVIIPYNGQVLSNVVKEAKQEGIKVLAYDRMINDADIDFYISFDNEKVGELQAKALVDIVPQGNYFLMGGSPVDNNAKLFRAGQMKVLKPYVDSGKIKVVGDQWVDGWLPENALKIMENALTANNNKIDAVVASNDATAGGAIQALSAQGLSGKVAISGQDADLAGIKRIAAGTQTMTVYKPITLLANTAAEIAVELGNGQEPKADTTLNNGLKDVPSRLLTPIDVNKNNIKDTVIKDGFHKESELHHHHHH | C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O | 0.13 | 6.886056 | O[C@H]1[C@H](O)CO[C@@H](O)[C@@H]1O | 0.243617 |
GSMAAGMVMNNFSLKQGHCLELKGFIPKDAKSFAINLGKDSSNYVIHFNPRFDHEGDTNKIICNSKEENSWGTEQRENVFPFQQGAETSICFEYQADHLKVKLSDGQEFNFPIRMPLDTITFLSMDGIELKAISLH | O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1 | 41 | 4.387216 | OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O | -1.358337 |
GKAFDDGAFTGIREINLSYNKETAIGDFQVVYDLNGSPYVGQNHVSFITGFTPVKISLDFPSEYIMEVSGYTGNVSGYVVVRSLTFKTNKKTYGPYGVTSGTPFNLPIENGLIVGFKGSIGYWLDYFSMYLSL | O(CC1C(O)C(O)C(O)C(O)O1)C1C(O)C(O)C(O)C(CO)O1 | 188.323914 | 3.725095 | OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O | -1.782809 |
MVKEFNTQTELSVRLEALWAVLSKDFITVVPKVLPHIVKDVQLIEGDGGVGTILIFNFLPEVSPSYQREEITEFDESSHEIGLQVIEGGYLSQGLSYYKTTFKLSEIEEDKTLVNVKISYDHDSDIEEKVTPTKTSQSTLMYLRRLERYLSNGSA | C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O | 23 | 4.638272 | C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O | -1.19739 |
MVKEFNTQTELSVRLEALWAVLSKDFITVVPKVLPHIVKDVQLIEGDGGVGTILIFNFLPEVSPSYQREEITEFDESSHEIGLQVIEGGYLSQGLSYYKTTFKLSEIEEDKTLVNVKISYDHDSDIEEKVTPTKTSQSTLMYLRRLERYLSNGSA | C/C(=CCNc1c2c([nH]cn2)ncn1)/CO | 106 | 3.974694 | CC(=CCNc1ncnc2[nH]cnc12)CO | -1.622796 |
MTTFLIKHKASGKFLHPYGGSSNPANNTKLVLHSDIHERMYFQFDVVDERWGYIKHVASGKIVHPYGGQANPPNETNMVLHQDRHDRALFAMDFFNDNIMHKGGKYIHPKGGSPNPPNNTETVIHGDKHAAMEFIFVSPKNKDKRVLVYAHHHHHH | C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)O | 57 | 4.244125 | N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O | -1.450069 |
MTTFLIKHKASGKFLHPYGGSSNPANNTKLVLHSDIHERMYFQFDVVDERWGYIKHVASGKIVHPYGGQANPPNETNMVLHQDRHDRALFAMDFFNDNIMHKGGKYIHPKGGSPNPPNNTETVIHGDKHAAMEFIFVSPKNKDKRVLVYAHHHHHH | C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O | 51 | 4.29243 | OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O | -1.419102 |
MTTFLIKHKASGKFLHPYGGSSNPANNTKLVLHSDIHERMYFQFDVVDERWGYIKHVASGKIVHPYGGQANPPNETNMVLHQDRHDRALFAMDFFNDNIMHKGGKYIHPKGGSPNPPNNTETVIHGDKHAAMEFIFVSPKNKDKRVLVYAHHHHHH | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O | 15 | 4.823909 | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | -1.078382 |
GSHMASSRNYLKNPGFETGEFSPWRVSGDKKAVKVVKANPSSNAHQGEYAVNFWLDESFSFELSQEVELPAGVYRVGFWTHGEKGVKIALKVSDYGGNERSVEVETTGWLEWKNPEIRNIKVETGRIKITVSVEGRAGDWGFIDDFYLFREE | O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(OC2C(O)C(O)C(O)C(CO)O2)C(CO)O1 | 10 | 5 | OCC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O | -0.965494 |
GMASAIIETAIPQSEMTASATSEEGQDPASSAIDGNINTMWHTKWNGSDALPQSLSVNLGKARKVSSIAITPRTSGNNGFITKYEIHAINNGVETLVAEGTWEENNLVKTVTFDSPIDAEEIKITAIQGVGGFASIAELNVYE | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O | 735.294128 | 3.133539 | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | -2.162043 |
VPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF | Cc1ccc(cc1)C(=O)N[C@H]2[C@H]([C@H](O[C@H]([C@@H]2OP(=O)(O)OCc3ccccc3)SC)CO)O | 450 | 3.346787 | CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@H]1OP(=O)(O)OCc1ccccc1 | -2.025333 |
MHHHHHHGSLVPRGSMDYKDDDDKENLYFQGSKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG | CNC(=O)N1CCc2c(c(nn2C3CCOCC3)N4CCCc5c4cc(c(c5)c6cnn(c6)C)C(F)F)C1 | 0.00094 | 9.026872 | CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1 | 1.616049 |
MHHHHHHGSLVPRGSMDYKDDDDKENLYFQGSKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG | CC(=O)N1CCc2c(c(nn2C3CCOCC3)N4CCCc5c4cc(c(c5)c6cnn(c6)C)C(F)F)C1 | 0.0011 | 8.958608 | CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1 | 1.572286 |
MHHHHHHGSLVPRGSMDYKDDDDKENLYFQGSKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG | CC(=O)N1CCc2c(c(nn2[C@H]3CCOC3)N4CCCc5c4ccc(c5)c6cnn(c6)C)C1 | 0.016 | 7.79588 | CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1 | 0.826886 |
MHHHHHHGSLVPRGSMDYKDDDDKENLYFQGSKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG | Cc1ccc2c(c1)O[C@@H](CN2C(=O)NC)C | 18 | 4.744728 | CNC(=O)N1C[C@@H](C)Oc2cc(C)ccc21 | -1.129144 |
MHHHHHHGSLVPRGSMDYKDDDDKENLYFQGSKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG | CC(=O)N1CCc2c(c(nn2[C@H]3CCOC3)N4CCCc5c4cc(c(c5)c6cnn(c6)C)C(F)F)C1 | 0.0014 | 8.853872 | CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2[C@H]2CCOC2)C1 | 1.505142 |
Subsets and Splits