smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)=CCc1c([O-])cc(O)c2c(=O)c3c4c(ccc3oc12)O[C@H](C(C)(C)O)C4	ZINC000013412036	291131175	/nfs/dbraw/zinc/13/11/75/291131175.db2.gz	CIFXWYICBJRMRC-SFHVURJKSA-N	-1	3	396.439	3.941	1	5	biogenic,in-vitro	GHBFHM
CC(C)=CCc1c(=O)cc(O)c2c([O-])c3c4c(ccc3oc1-2)O[C@H](C(C)(C)O)C4	ZINC000013412036	291131177	/nfs/dbraw/zinc/13/11/77/291131177.db2.gz	CIFXWYICBJRMRC-SFHVURJKSA-N	-1	3	396.439	3.941	1	5	biogenic,in-vitro	GHBFHM
CC(C)=CCc1c(=O)cc([O-])c2c(O)c3c4c(ccc3oc1-2)O[C@H](C(C)(C)O)C4	ZINC000013412036	291131179	/nfs/dbraw/zinc/13/11/79/291131179.db2.gz	CIFXWYICBJRMRC-SFHVURJKSA-N	-1	3	396.439	3.941	1	5	biogenic,in-vitro	GHBFHM
CCn1c2ccncc2c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc21	ZINC000064573674	222075408	/nfs/dbraw/zinc/07/54/08/222075408.db2.gz	YIKKGNOXWKDTFD-UHFFFAOYSA-N	-1	3	396.428	3.918	1	5		GHBFHM
CC(C)=CCc1c2c(c(=O)c3c([O-])c4cc(O)ccc4oc1-3)C[C@@H](C(C)(C)O)O2	ZINC000014610216	291131203	/nfs/dbraw/zinc/13/12/03/291131203.db2.gz	PMCGDAQXOZHJMW-KRWDZBQOSA-N	-1	3	396.439	3.941	1	5	biogenic,in-vitro	GHBFHM
CC(C)=CCc1c2c(c([O-])c3c(=O)c4cc(O)ccc4oc13)C[C@@H](C(C)(C)O)O2	ZINC000014610216	291131204	/nfs/dbraw/zinc/13/12/04/291131204.db2.gz	PMCGDAQXOZHJMW-KRWDZBQOSA-N	-1	3	396.439	3.941	1	5	biogenic,in-vitro	GHBFHM
O=C(NCc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2[O-])cc1)c1ccccc1	ZINC000028957238	207352613	/nfs/dbraw/zinc/35/26/13/207352613.db2.gz	BLWCNECTRBDTAC-UHFFFAOYSA-N	-1	3	388.383	3.779	1	5		GHBFHM
O=C1[N-]C(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1[C@@H](CO)CC3	ZINC000014945595	207033940	/nfs/dbraw/zinc/03/39/40/207033940.db2.gz	YPDLMDMBCACZDE-GFCCVEGCSA-N	-1	3	395.418	3.792	1	5		GHBFHM
CN1Cn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)C1)C(=O)[N-]C4=O	ZINC000028762688	207348181	/nfs/dbraw/zinc/34/81/81/207348181.db2.gz	LUPDLTJTGCJZDV-UHFFFAOYSA-N	-1	3	380.407	3.646	1	5		GHBFHM
CC(C)(O)[C@@H]1Cc2c(cc3oc4ccc5c(c4c([O-])c-3c2=O)C=CC(C)(C)O5)O1	ZINC000013382574	291131132	/nfs/dbraw/zinc/13/11/32/291131132.db2.gz	XSIMSXOSXLZQRA-KRWDZBQOSA-N	-1	3	394.423	3.910	1	5	biogenic,in-vitro	GHBFHM
CC(C)(O)[C@@H]1Cc2c(cc3oc4ccc5c(c4c(=O)c3c2[O-])C=CC(C)(C)O5)O1	ZINC000013382574	291131134	/nfs/dbraw/zinc/13/11/34/291131134.db2.gz	XSIMSXOSXLZQRA-KRWDZBQOSA-N	-1	3	394.423	3.910	1	5	biogenic,in-vitro	GHBFHM
O=[N+]([O-])c1ccc([N-]c2nc(Cl)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1	ZINC000031622412	209244930	/nfs/dbraw/zinc/24/49/30/209244930.db2.gz	KUZIGUJCUPMCRL-UHFFFAOYSA-N	-1	3	387.743	3.829	1	5		GHBFHM
O=C1c2ccccc2N=C1c1c([O-])[nH]c2cc(Br)c([N+](=O)[O-])cc21	ZINC000013559474	210067436	/nfs/dbraw/zinc/06/74/36/210067436.db2.gz	FIQAVSYFYGVUJT-UHFFFAOYSA-N	-1	3	386.161	3.861	1	5		GHBFHM
O=C1[N-]C(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C[C@H](O)CC3	ZINC000042989638	210805166	/nfs/dbraw/zinc/80/51/66/210805166.db2.gz	JVKKDZFPMOKGLY-GFCCVEGCSA-N	-1	3	395.418	3.551	1	5		GHBFHM
Cc1nnc(Sc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2[O-])s1	ZINC000096932737	211352284	/nfs/dbraw/zinc/35/22/84/211352284.db2.gz	CSGWAEGXOKOFRA-UHFFFAOYSA-N	-1	3	388.430	3.864	1	5		GHBFHM
O=C1[N-]C(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CC[C@@H]3CO	ZINC000014945599	210131766	/nfs/dbraw/zinc/13/17/66/210131766.db2.gz	OELQUMLEFCYDQY-LLVKDONJSA-N	-1	3	395.418	3.792	1	5		GHBFHM
O=C1[N-]C(=O)c2c1c1c3ccccc3n(CCCO)c1c1ccc3cc[nH]c3c21	ZINC000013535046	210064540	/nfs/dbraw/zinc/06/45/40/210064540.db2.gz	AYJNSWHEIFEJGX-UHFFFAOYSA-N	-1	3	383.407	3.695	1	5		GHBFHM
O=C1[N-]C(=O)c2c1c1c3ccccc3[nH]c1c1c2c2cccc3c2n1CC[C@H]3CO	ZINC000014945598	210131807	/nfs/dbraw/zinc/13/18/07/210131807.db2.gz	OELQUMLEFCYDQY-NSHDSACASA-N	-1	3	395.418	3.792	1	5		GHBFHM
Cc1nc(NC(=O)OC(C)(C)C)sc1C(=O)[N-]c1ccccc1[N+](=O)[O-]	ZINC000013587420	221275739	/nfs/dbraw/zinc/27/57/39/221275739.db2.gz	FSLGJEYQQVIRPA-UHFFFAOYSA-N	-1	3	378.410	3.959	1	5		GHBFHM
Cn1ccc2ccc3c4[nH]c5c(cccc5CCCO)c4c4c(c3c21)C(=O)[N-]C4=O	ZINC000013535013	221271429	/nfs/dbraw/zinc/27/14/29/221271429.db2.gz	WVUGROOBOZUWNU-UHFFFAOYSA-N	-1	3	397.434	3.775	1	5		GHBFHM
Cn1ccc2ccc3c4c(c5ccccc5n4CCCO)c4c(c3c21)C(=O)[N-]C4=O	ZINC000013535051	221272026	/nfs/dbraw/zinc/27/20/26/221272026.db2.gz	WJUDNUYEJHIKQQ-UHFFFAOYSA-N	-1	3	397.434	3.705	1	5		GHBFHM
O=C1[N-]C(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C[C@@H](O)CC3	ZINC000042989636	221944289	/nfs/dbraw/zinc/94/42/89/221944289.db2.gz	JVKKDZFPMOKGLY-LBPRGKRZSA-N	-1	3	395.418	3.551	1	5		GHBFHM