smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC/N=C1\C=C/C(=C(\c2ccc(NCC)c(C)c2)c2cc(O)c(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])C=C1C	ZINC000004806304	552487594	/nfs/dbraw/zinc/48/75/94/552487594.db2.gz	NSKAASUNQKDGPA-PJVVZOAVSA-N	-2	1	532.640	4.405	40	30		KIEBML
CC/N=C1/C=C/C(=C(\c2ccc(NCC)c(C)c2)c2cc(O)c(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])C=C1C	ZINC000095712963	553709605	/nfs/dbraw/zinc/70/96/05/553709605.db2.gz	NSKAASUNQKDGPA-VPWYYJLYSA-N	-2	1	532.640	4.405	40	30		KIEBML
CC/N=C1\C=C/C(=C(/c2ccc(NCC)c(C)c2)c2cc(O)c(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])C=C1C	ZINC000100471455	554398762	/nfs/dbraw/zinc/39/87/62/554398762.db2.gz	NSKAASUNQKDGPA-NVBHMFAJSA-N	-2	1	532.640	4.405	40	30		KIEBML
CC/N=C1/C=C/C(=C(/c2ccc(NCC)c(C)c2)c2cc(O)c(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])C=C1C	ZINC000100471459	554398792	/nfs/dbraw/zinc/39/87/92/554398792.db2.gz	NSKAASUNQKDGPA-AMYPQTNBSA-N	-2	1	532.640	4.405	40	30		KIEBML
CCCCCN1c2ccccc2C(=NNc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])C1=O	ZINC000102982299	555188372	/nfs/dbraw/zinc/18/83/72/555188372.db2.gz	LLBSCRIJUCNREW-COOPMVRXSA-N	-2	1	551.581	4.447	40	30		KIEBML
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(NN=Cc2c(F)c(F)c(F)c(F)c2F)c([N+](=O)[O-])c1	ZINC000102982386	555188772	/nfs/dbraw/zinc/18/87/72/555188772.db2.gz	PMJDDSZPZYXNSV-MWRNPHMMSA-N	-2	1	530.387	4.235	40	30		KIEBML
CC(C=CC=CC=CC=CC=CC([O-])=C1C(=O)[C@H](CCC(=O)[O-])N(C)C1=O)=C[C@H](C)[C@@H](O[C@H]1C[C@@H](O)[C@@H](O)[C@@H](C)O1)C(C)C	ZINC000104270282	571378248	/nfs/dbraw/zinc/37/82/48/571378248.db2.gz	HAZLQDHRVYLCDC-UVLFMMBASA-N	-2	1	613.748	4.334	40	30		KIEBML
CC(C=CC=CC=CC=CC=CC([O-])=C1C(=O)[C@H](CCC(=O)[O-])N(C)C1=O)=C[C@H](C)[C@@H](O[C@H]1C[C@@H](O)[C@@H](O)[C@@H](C)O1)C(C)C	ZINC000104270288	571378235	/nfs/dbraw/zinc/37/82/35/571378235.db2.gz	HAZLQDHRVYLCDC-SSWWRHHKSA-N	-2	1	613.748	4.334	40	30		KIEBML
CC(C=CC=CC=CC=CC=CC([O-])=C1C(=O)[C@H](CCC(=O)[O-])N(C)C1=O)=C[C@H](C)[C@@H](O[C@H]1C[C@@H](O)[C@@H](O)[C@@H](C)O1)C(C)C	ZINC000104270293	571378220	/nfs/dbraw/zinc/37/82/20/571378220.db2.gz	HAZLQDHRVYLCDC-LWUUTARLSA-N	-2	1	613.748	4.334	40	30		KIEBML
CC(C=CC=CC=CC=CC=CC([O-])=C1C(=O)[C@H](CCC(=O)[O-])N(C)C1=O)=C[C@H](C)[C@@H](O[C@H]1C[C@@H](O)[C@@H](O)[C@@H](C)O1)C(C)C	ZINC000104270300	571378207	/nfs/dbraw/zinc/37/82/07/571378207.db2.gz	HAZLQDHRVYLCDC-MTPSSIJRSA-N	-2	1	613.748	4.334	40	30		KIEBML
[O-]c1c(Br)cc(C=NN=c2nc3[nH]onc-3nc2Nc2ccc(F)cc2)c([O-])c1Br	ZINC000110031605	571430429	/nfs/dbraw/zinc/43/04/29/571430429.db2.gz	XKBVFKZBUWFEKP-MPUCSWFWSA-N	-2	1	539.119	4.278	40	30		KIEBML
CC(C)[C@H](NC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@@H](Cc1ccccc1)N=C([O-])[C@H](C)N=C([O-])[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@H](C([O-])=NCC(=[NH2+])[O-])C(C)C	ZINC000328577273	572145408	/nfs/dbraw/zinc/14/54/08/572145408.db2.gz	CJAORFIPPWIGPG-JTDGKUJUSA-N	-3	1	768.869	4.429	40	30	in-vitro	KIEBML