From 6e23be652ad90c747aaccf15258bdaa4458185a4 Mon Sep 17 00:00:00 2001 From: "helma@in-silico.ch" Date: Tue, 13 Nov 2018 14:32:09 +0100 Subject: public dataset download --- data/Blood_Brain_Barrier_Penetration-Human.csv | 416 +++++++++++++++++++++++++ 1 file changed, 416 insertions(+) create mode 100644 data/Blood_Brain_Barrier_Penetration-Human.csv (limited to 'data/Blood_Brain_Barrier_Penetration-Human.csv') diff --git a/data/Blood_Brain_Barrier_Penetration-Human.csv b/data/Blood_Brain_Barrier_Penetration-Human.csv new file mode 100644 index 0000000..baafb0c --- /dev/null +++ b/data/Blood_Brain_Barrier_Penetration-Human.csv @@ -0,0 +1,416 @@ +ID,SMILES,Blood_Brain_Barrier_Penetration-Human +1,c12c(c(ccc1)Cl)C(N(Cc1n2cnc1c1nc(on1)[C@](CO)(C)O)C)=O,non-penetrating +2,NCCc1cn2c(n1)cccc2,non-penetrating +3,CCCN(CCC)CCc1ccc(c2c1CC(N2)=C)O,penetrating +4,c1(c2c(cc(F)cc2)on1)C1CCN(CCc2c(n3c([C@@H](CCC3)O)nc2C)=O)CC1,penetrating +5,c12c(C(c3ccccc3)=NCc3n1c(nn3)C)cc(Cl)cc2,penetrating 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