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Rule of Five (Ro5)
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COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NC4CCCCC4)cc3N2)cc1OC
Ro5
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CCCc1cc(C(=O)NNC(=O)c2cccc(Br)c2)[nH]n1
Ro5
MCF
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O=[N+]([O-])c1c(Nc2ccc(F)c(F)c2)ncnc1Oc1cccc2cccnc12
Ro5
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CC(C)(C)n1ncc2c1CCC[C@H]2NC(=O)CSc1nc2ccccc2o1
Ro5
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Cc1ccc([C@@H](C)NC(=O)N[C@@H](CCO)c2cccs2)cc1
Ro5
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CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccncc3)cc(C(=O)[O-])c2c1
Ro5
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CCCN(CC)c1cc[nH+]c(C(=O)[O-])c1
Ro5
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Cc1ccccc1N1C(=O)C[C@H]([NH+](C2CCCCC2)C2CCCCC2)C1=O
Ro5
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CS(=O)(=O)[C@H]1O[C@H]1c1ccc(Cl)cc1Cl
Ro5
MCF
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C[C@H](CSc1ccc(C(=O)N(C)C)cn1)C(=O)[O-]
Ro5
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CCOC(=O)[C@H]1C=C(C#N)O[C@@H](c2ccc(C)cc2)C1
Ro5
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CCC[NH2+]C1CCC(O)(Cc2nc(C)cs2)CC1
Ro5
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O=C1c2ccccc2N[C@H](CSC2=NC=NC3=NC=N[C@@H]32)N1c1ccc(Cl)cc1
Ro5
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CCc1nc2ccccc2c(C(=O)NCc2ccc(OC)c(C(=O)OC)c2)c1C
Ro5
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Cc1nn(-c2nncc(-c3ccc(Cl)cc3)n2)c2c1[C@H](c1ccccc1)CC(=O)N2
Ro5
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CC(C)NC(=O)Nc1cccc(C(=O)N(C)Cc2nnc(C3CC3)n2C)c1
Ro5
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Cc1nnccc1C(=O)N[C@H](C)c1ccc(Cl)s1
Ro5
MCF
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O=C(NCCCc1nc(-c2ccc(Br)o2)no1)C1CC1
Ro5
MCF
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CCOc1cccc(NC(=O)CCc2ccc(N)cc2)c1
Ro5
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COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OC
Ro5
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CC(C)N(C)C(=O)[C@H]1CSCN1C(=O)/C=C/SCc1ccco1
Ro5
MCF
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CCC1(CC)[C@@H](NC(=O)Nc2ccc(C(=O)NC)cc2)[C@H](C)[C@@H]1OC
Ro5
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Cc1ccc2ncc(C(=O)Nc3ncccc3OCc3ccncc3)n2c1
Ro5
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N#Cc1ccnc(N2CCC([NH2+]C[C@@H]3CCCO3)CC2)c1
Ro5
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O=C(Cn1nnn(-c2cccs2)c1=O)OC1CCCCC1
Ro5
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COc1cccc(COc2ccc(OC)cc2CCl)c1
Ro5
MCF
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CC[C@H](NC(=O)NCc1c(C)noc1C)c1ccc(OC)cc1
Ro5
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CCc1c(C(=O)Nc2ccc3c(c2)NC(=O)CS3)[nH]c(C)c1C(C)=O
Ro5
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CSc1ccc(/C=c2\sc3ncnn3c2=O)cc1
Ro5
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COc1ccc(C(=O)/C=C(\C)Nc2ccc(F)cc2F)cc1
Ro5
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O=C(C=C1CCSCC1)N[C@@H]1CCC[C@H]1Cc1ccccc1
Ro5
MCF
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C[C@@H](Sc1nc(/C=C/c2cccs2)n[nH]1)C(=O)N1CCOCC1
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Cc1cccc(C(=O)N[C@@H](C(=O)N2CCC[C@@H](C)C2)C(C)C)c1
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COC(=O)[C@@H](C)Sc1nnc(Nc2cccc(Br)c2)s1
Ro5
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Cc1cnc(C(=O)Nc2ccc(N(C)C3CC[NH+](C)CC3)cc2)cn1
Ro5
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CC(=O)Nc1nc2ccc(NC(=O)NCc3ccccc3)cc2s1
Ro5
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C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N\S(=O)(=O)c1cccs1
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CC[C@H]1CC(=O)N(Cc2ccccc2C#CCCO)C1
Ro5
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COc1ccc(F)cc1C(=O)Nc1nccs1
Ro5
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CC[C@@H](CC(=O)NC1(C(=O)OC)CCSCC1)c1ccccc1
Ro5
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Cc1ccc(C)c(-n2c(SCCCCCO)nc3ccccc3c2=O)c1
Ro5
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CC[C@@H](C)[C@@H]([NH3+])c1ccc(Cl)s1
Ro5
MCF
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COc1cccc([C@@H](C)[NH2+]CCOc2ncccc2Cl)c1
Ro5
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CC[C@@H]1CCCCN1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
Ro5
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CCOc1cccc(NC(=O)NCc2ccc(N3CCSCC3)cc2)c1
Ro5
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1
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Cc1cccc(NC(=O)CN2CCN(c3ccc4c(c3)OCCO4)C2=O)n1
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C=C(C)C(=O)N[C@H](C)c1nc2ccccc2n1CCC(=O)N1CCCCCC1
Ro5
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CCOC[C@H]1CC[NH+](Cc2ccc(-c3nc4ccccc4s3)o2)C1
Ro5
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CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccnn2C)C1
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Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N1CC[C@H]([NH+]2CCCC2)C1
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CCOCCCNC(=O)N[C@@H]1CCC[C@@H](CC)C1
Ro5
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O=C(Cc1cccc(F)c1F)Nc1cccc(Br)n1
Ro5
MCF
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COc1ccccc1NC(=O)[C@@H]1CCCN(C(=O)Nc2cccs2)C1
Ro5
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C[C@H]1CCC[C@](C#N)([C@]2(O)CCCCC2(C)C)C1
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O=C(NCc1ccc([N+]2=CCCC2)cc1)NC1(c2ccc(Cl)cc2)CC1
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CCCC(=O)N[C@@H]1CCC[NH+](Cc2ncccc2C)C1
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O=C(NCc1cccs1)C1(c2cccc(Cl)c2)CCC1
Ro5
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C[C@H]1CCC[C@H](NC(=O)[C@@H](C)Sc2ncn[nH]2)[C@@H]1C
Ro5
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COc1ccc([C@@H]([NH2+]Cc2ccc(Cl)nc2)c2ccc(F)cc2)cc1
Ro5
MCF
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COc1cc(NC(=O)[C@H](C)Sc2ccccc2Cl)cc(OC)c1
Ro5
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CCN1CCC(=NNC(=O)c2ccccc2)CC1
Ro5
MCF
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CCCOc1ccc(Br)cc1C[NH+]1CCC([C@@H](C)O)CC1
Ro5
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Cc1cc2n(C[C@H](O)CO[C@H](c3ccccc3)c3ccccc3C)c(=O)c3ccccc3n2n1
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CCc1ncc(CN(C)C(=O)Nc2c(C)ccc([N+](=O)[O-])c2C)s1
Ro5
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c1ccc2nc(NCCCc3nc4ccccc4[nH]3)cnc2c1
Ro5
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Cc1c([C@H](C)[NH2+]Cc2cccn2C)cnn1C
Ro5
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CC(=O)N[C@@H](C(=O)NC1COC1)C(C)C
Ro5
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O=C(Nc1ccccc1F)c1cc2ccccc2c2cccnc12
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Cc1ccccc1N1C(=O)/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C([O-])=NC1=S
Ro5
PAINS
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1
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COCCN1C[C@H](C(=O)N(Cc2cccc(Cl)c2)C(C)C)CC1=O
Ro5
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COc1ccc(NC(=O)N2CCN(C(=O)Cc3csc4ccccc34)CC2)cc1OC
Ro5
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C#CCN(C[C@H]1CCCO1)C(=O)N[C@@H](C)c1cccc([N+](=O)[O-])c1
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Cc1cccc(C2=CCN(C(=O)Nc3ccc(C(N)=O)c(Cl)c3)CC2)c1
Ro5
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COCCCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(C)cc4)cs3)cc2C1=O
Ro5
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O=S(=O)(Nc1ccc(N2CCCS2(=O)=O)cc1)c1ccc(F)c(Cl)c1
Ro5
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O=C1/C(=C/c2ccccc2)Oc2c1ccc1c2CN(Cc2cccs2)CO1
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CC[C@@H](C)[C@@H](NC(=O)c1cccc(F)c1)C(=O)N=c1[nH]c2ccccc2[nH]1
Ro5
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Cc1c(F)cc(N)cc1S(=O)(=O)N[C@@H](C)C1CC1
Ro5
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Cc1ccc(Cn2ncc3c(N)ncnc32)cc1
Ro5
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CCOC(=O)C(C)(C)c1nc(-c2ccccc2)no1
Ro5
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CCOC(=O)c1sc(/C=C/c2nc3c(s2)CCC3)nc1C
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C[C@@H]1CC[C@@H]([NH2+]C2CCC(NS(C)(=O)=O)CC2)c2ccccc21
Ro5
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CN(C)S(=O)(=O)c1ccc(C(=O)N(C(=O)N2CCCCC2)c2ccccc2)cc1
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CC[NH2+][C@@H](CC)c1ccccc1OCc1cccc(F)c1
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C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(F)cc1
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CCC[NH2+][C@]1(C(=O)OCC)CC[C@H](n2cc(Cl)c(C)n2)C1
Ro5
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Cc1cc(NC(=O)CSc2nnc3c4ccccc4n(C)c3n2)ccc1Br
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CCOC(=O)c1sc(NC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1C
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CC#CCC(=O)C1([NH+](CC)CC)CCCC1
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O=C(NCCCc1ccccc1)C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)CC1
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O=Cc1ccc(OCc2ccn(-c3cccc(F)c3)n2)cc1
Ro5
MCF
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Clc1ccccc1Cn1ccnc1
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Cc1[nH]c(=O)c(C(=O)N2CCN(c3ccccc3)C(=O)C2)c(C)c1C
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C[C@@H](NC(=O)NC[C@H]1CCCN(c2ncccn2)C1)C1CCOCC1
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O=C(NCCS(=O)(=O)c1ccccc1)N1CCC[C@@H]2CCC[C@@H]21
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Cc1ccc(-c2cc(NC(=O)C(C)C)c(=O)n(CC(=O)Nc3cccc(C)c3)n2)cc1
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Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])CC2)cc1C
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CCc1ccc(-c2nc(C(=O)N3CCO[C@H](CC)C3)cs2)cc1
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Cc1cc(C)cc(OCC(C)(C)C[NH2+]C2CC2)c1
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CCOC(=O)[C@H](F)[C@@]1(O)CCC[NH+](C(C)C)CC1
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