Bio Retrosynthetic Planning
Collection
15 items
•
Updated
Dataset Viewer
smiles
stringlengths 6
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CCOC(C)(C)C(=O)N1CCN(CCNC(=O)C2(CO)CCOCC2)CC1
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CN1C[C@@H](C(=O)NC2(CNC(=O)CCOc3cccc(C(N)=O)c3)CC2)CC1=O
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COCC[C@H](C)C(=O)N(C)C[C@@H](O)CNC(=O)c1ccccc1OC(C)C
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CCn1cnnc1[C@@H]1CN(C(=O)Nc2ccc3nc(O)oc3c2)CCO1
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CCc1cnc(C(=O)NC[C@H]2CN(C(=O)[C@@H]3CC(=O)N(OC)C3)C(C)(C)C2)nc1
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CN(CCOCCN(C)C(=O)c1c(N)cc(Cl)cc1Cl)C(=O)C[C@H]1CC1(C)C
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CCCCCCC[C@H](F)C(=O)N[C@H](CNC(=O)C[C@H]1CCC(=O)NC1)C(C)C
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CC(=CC(=O)N1C[C@H](CC(=O)N2C[C@@H]3CCC[C@H](O)[C@H]3C2)C[C@@H]1C)C(F)F
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CC1(C)CCc2c(C(=O)N3CC[C@@H]3CNC(=O)CCC3(C#N)CCC3)n[nH]c2C1
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Cn1ncnc1COCC(=O)N1CCO[C@@](C)(CNC(=O)C=Cc2cnc[nH]2)C1
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CCc1nc(C(=O)N2CCC[C@](O)(CN(C)C(=O)[C@@]3(O)CCOC3)C2)c(C)o1
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C=CCN(CCC(=O)N(C)[C@@H](C)C(=O)N(C)C)C(=O)[C@H](O)C1CCCC1
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CCCC[C@@H](CC)C(=O)N1CCO[C@]2(CCN(C(=O)C(C)(C)CCC)C2)C1
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CN(C)S(=O)(=O)NCC(=O)NC[C@H]1C[C@H]1NC(=O)Cc1sccc1Cl
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Cc1ccc(C(=O)NCc2cccc3c2CCN(C(=O)c2ncc[nH]2)C3)n1C
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Cc1cc([C@@H](C)NC(=O)C[C@H](N)Cc2ccccc2F)no1
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CCCC(=O)N[C@H]1CC[C@](F)(CNC(=O)c2c(Br)ccc(C)c2N)C1
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C[C@H](NC(=O)[C@@H]1CC=C[C@H](O)C1)c1ccc(C2CC2)cc1
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Cc1cccc(Br)c1NC(=O)C[C@H]1CC[C@@H](NCc2cc(Br)c(F)cc2O)CC1
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CC(C)(F)C(=O)NC[C@H](O)CNC(=O)Cc1c(F)ccc(Br)c1F
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C/C=C/C[C@@H](CC)C(=O)N1CCN(C)[C@H](CNC(=O)c2nc(C)sc2C)C1
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CCOC(=O)c1c(F)cccc1NC[C@H]1C(C)=CCC[C@H]1C
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CC(=O)c1cccc(NC(=O)[C@H]2CN(C(=O)c3csc(C)c3C)CCO2)c1
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Cc1nnsc1C(=O)N(C)C[C@@H]1CN(C(=O)[C@H]2COCC(C)(C)O2)CC12CC2
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C=C[C@H]1C[C@H]1C(=O)N1CC2(C1)SCC[C@@H]2NC(=O)c1cc(SC)ccc1Cl
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COC1(CC(=O)N(CC(F)F)C2CC2)CN(C(=O)C2=NOC(C)(C)C2)C1
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O=C(Nc1ccc(=NCc2cccc([N+](=O)[O-])c2Br)[nH]c1)c1c(Cl)cccc1Br
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C=C(CCNC(=O)CC(C)(C)CC)CNC(=O)c1cn(C2CCCCC2)nn1
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CC#CCCC(=O)NC[C@@H](CC(C)C)NC(=O)C1(C(F)F)CCOCC1
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O=C(C1=C[C@@H]2CCC[C@@H]12)N1CCC(OCCF)CC1
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O=C(N[C@@H]1CN(C(=O)c2cccc(O)c2Cl)CC2(CCC2)C1)c1nc(Cl)cs1
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Nc1ccc(O)c(C(=O)N2CC[C@]3(CCCCN(C(=O)Cn4cnnn4)C3)C2)c1
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CNC(=O)NCC(=O)NC[C@@H]1CCN(C(=O)c2ccoc2CC(=O)OC)C1
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CC(C)c1cc(C(=O)N[C@@H]2CC[C@H]3CCN(C(=O)[C@@H](F)C(C)C)[C@H]2C3)cc(O)n1
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CC[C@H]1[C@H](NC(=O)C2CCC(CC#N)CC2)CCCN1C(=O)COCC1CCC1
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COc1cc(CN2CC[C@@H]3CN(C(=O)c4occc4Br)CC[C@H]32)cc(O)c1O
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CC(C)Oc1cnc(N[C@@H]2CCN(C(=O)C[C@@H]3C[C@@H]3C)CCC2(F)F)nc1
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CCCSc1ccc(-c2nc([C@H](C)C3CC3)nn2CCC(=O)OC(C)(C)C)cc1
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CCOCCn1cc(C(=O)N2C[C@H](NC(=O)[C@@]3(C)CCCO3)CC[C@@H]2C)cn1
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CCN1CCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)c2cnc(OC)s2)C1
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Cc1ccn2c(C(=O)NCC[C@@H](C)N(C)C(=O)c3nn[nH]c3Cl)cnc2c1
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Cc1cc(C(=O)N2CCN(C(=O)Cc3cc(C)nn3C)[C@@H](C)[C@H]2C)cc(O)n1
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O=C(N[C@H]1C[C@@H](CO)N(C(=O)c2nccn3ccnc23)C1)c1ccc(F)s1
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C[C@@H](OCCN(C)C)C(=O)N[C@H]1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2(C)C)C[C@@H]1O
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O=C(Cc1coc2ccccc12)N1C[C@H]2CCN(C(=O)[C@H]3COCCO3)[C@@H](C2)C1
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CC[C@H](CC(=O)NC[C@H]1CN(C(=O)C(=O)NCCC(N)=O)CC12CC2)OC
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CNc1ccc(C(=O)N2C[C@H](C(=O)N[C@H]3C[C@](C)(OC)C3(C)C)C(F)(F)C2)cc1
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CCCCCCC(=O)NC12CCC(CNC(=O)c3ccccc3)(CC1)OC2
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O=C(Nc1ccc(F)c(Cl)c1)[C@@H]1CCCN1C(=O)c1cc(Br)nc(Br)c1
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Cc1cc(NC(=O)C[C@H]2CCN(S(=O)(=O)c3ccc(O)cc3)C2)ncc1F
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C#CCCCCC(=O)N[C@H]1CCCN(C(=O)C2=CCN(Cc3ccccc3)C2)C1
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Cn1ncc(C(=O)N2CCC[C@H](CNC(=O)C[C@H]3CCOC3)C2)c1-n1cnnc1
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CCC(F)(F)CCNC(=O)C(C)(C)[C@H]1CCCN(C(=O)[C@H]2CCCCC(=O)N2)C1
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Cc1cc([C@H](C(=O)NC2COC2)N2CC[C@@H](CO)C[C@@H]2C)n[nH]1
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CCCCC[C@@H](F)C(=O)N(C)[C@@H](C)CN(C)C(=O)C=CC=C(Cl)Cl
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Cn1cc([C@@H]2C[C@H](n3cc(CC4(O)CCC4)nn3)CCO2)cn1
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CC1(CC(=O)NC[C@@H]2CC[C@H]2NC(=O)CCSc2ccccc2)CC1
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C[C@@H]1C[C@@H](CNC(=O)CC(C)(C)O)CN1c1nc(Cl)ncc1Br
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CN1N=C(C(=O)N[C@@H]2CCN(C(=O)c3ccnc(O)c3F)C[C@@H]2F)CCC1=O
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Cc1cc(C(=O)N2CCC[C@H]2C(=O)Nc2cnc(F)nc2)nnc1C
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C=CC1(C(=O)N2CCC[C@H]2C(=O)NCc2ccncc2CC)CCC1
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CCc1ccc(C(=O)N2[C@H]3CC[C@H]2[C@@H](CNC(=O)c2ncc(CC)s2)C3)s1
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COCC#CCN=c1[nH]c(=NC[C@@H](CO)c2ccc(Cl)cc2)[nH]c2c1SCC2
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COC(=O)[C@H]1CCC[C@@H](NC(=O)Nc2cccc3c2ccn3C(F)F)C1
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CCOc1ccc(Cl)c(NC(=O)[C@@H]2C[C@H]2C(=O)OC(C)(C)C)c1
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C[C@H](O)[C@@H]1C[C@H]1C(=O)N[C@]1(CO)CCCN(c2ncnc3sc4c(c23)CCC4)C1
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O=C(CNC(=O)c1ccc(Br)s1)NCCCNS(=O)(=O)C1CC1
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C#CCC(C)(C)C(=O)N1CCO[C@@]2(CCCN(c3cc(C)c([N+](=O)[O-])cn3)C2)C1
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Cc1ncoc1C(=O)N1CCC[C@@](C)(CNC(=O)c2cc[nH]c2C(C)C)C1
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CC/C=C/CC(=O)N(C)C[C@H](C)CNC(=O)C1(c2ccc(Br)cc2)CC1
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COCC1(NC(=O)Cc2ccc(OC)c(Cl)c2)CN(C(=O)[C@@H](C)CC(C)(C)C)C1
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Cc1cc(C(F)F)nn1CC(=O)NCC[C@@]1(C)CCN(C(=O)c2ccsc2)C1
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C=CCCC1(C(=O)NCc2ncc(Cl)cn2)CN(C(=O)[C@@H](C)NC=O)C1
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Cc1cc(Cl)c(Cl)cc1C(=O)N1CC(NC(=O)[C@@H]2CCC[C@@H]2c2ccccc2)C1
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Cn1cc(C[C@@H](O)C(=O)N2[C@H]3CC[C@@H]2C[C@H]3CNC(=O)Cc2cc[nH]c2)cn1
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Cc1cc(C(=O)NC[C@@H]2C[C@H]2CNC(=O)[C@@H]2CCc3cccnc32)cn(C)c1=O
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COCC(COC)C(=O)NC[C@H]1C[C@H]1NC(=O)Cc1cc(C2CC2)no1
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O=C1CC[C@H](C(=O)N2CC(F)(CNC(=O)c3ccnc(-n4cccn4)c3)C2)N1
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Cc1nc(-c2cccc(NC(=O)N(CCO)Cc3ccccc3Cl)c2)n[nH]1
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Cc1[nH]nc(C(=O)N(C)[C@@H]2CCN(C(=O)c3cnns3)C2)c1F
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CC1(C)C[C@H](CC(=O)NC[C@H]2CCC[C@@H]2NC(=O)C2(C3CC3)CCOCC2)CO1
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C[C@@H]1CC[C@H](C(=O)NCCN(C(=O)c2nccc(N)c2Cl)C2CC2)O1
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CC(C)[C@@H](C#N)C(=O)N1C[C@@H](CNC(=O)CCCCCS(N)(=O)=O)CC1(C)C
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C=CC1CCN(c2cc(C)c(S(=O)(=O)N[C@@H]3CCCSC3)cn2)CC1
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C[C@H]1CCN(CC(=O)N2CCC[C@H](N(CCF)C(=O)CCNC(N)=O)C2)C1
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C=CCCCCCCC(=O)NC[C@@H](C)C(=O)NCCNC(=O)N(C)C
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C[C@H]1C[C@H]1CC(=O)NCc1noc(-c2ccc(F)cc2)n1
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C=CCN=C(NCCNC(=O)C(C)C)N1CC[C@@H](CC(N)=O)C1
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O=C(CCc1cnccn1)N[C@H]1CC[C@@H](NC(=O)C[C@H]2CCCC[C@@H]2F)CC1
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CCOC(=O)[C@@H]1CN(C(=O)C2CCN(C(=O)c3nc(C)c[nH]3)CC2)CC[C@@H]1O
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CC(C)[C@@H](C(=O)NCC[C@H]1CCN(C(=O)[C@H](C)NC(N)=O)C1)C1CCC1
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CC(C)[C@H](C(=O)N(C)[C@@H]1CCN(C(=O)[C@@H](F)C(C)(F)F)C1)n1cncn1
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CSc1ccc(C(=O)N2Cc3ccccc3[C@@H]2CNC(=O)[C@H]2C[C@@H]2C2CCC2)s1
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C[C@H](CNC(=O)c1ccc(=O)n(CCO)c1)N(C)C(=O)c1cc(C(C)(C)C)no1
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CCc1ncc(CN=c2ccnc(NC3CC(CCO)C3)[nH]2)[nH]1
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CCC[C@H]1COCC[C@]1(NCCCOCC(F)F)c1nnnn1CC(F)F
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Cc1ccc(O[C@H](C)C(=O)N2CC[C@H](OC(F)F)C2)c(C)c1
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Cc1cc(O)nc(NNC(=O)[C@@H](C)c2ccc([N+](=O)[O-])cc2F)n1
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N#Cc1ccc(C(=O)CN2C[C@H](S(N)(=O)=O)CC23CCCC3)c(F)c1
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Cc1ncc2n1C[C@H](C(=O)NC[C@@H]1CN(C(=O)[C@@H]3C[C@H]3F)CC[C@@H]1C)CC2
|
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Size of downloaded dataset files:
41.6 GB
Size of the auto-converted Parquet files:
41.6 GB
Number of rows:
1,491,278,519