smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-]	ZINC000013560023	562975173	/nfs/dbraw/zinc/97/51/73/562975173.db2.gz	PJWBXCVXFOIRAN-UHFFFAOYSA-N	-1	1	491.353	5.237	1	5		JKBFMM
CC(C)=CCc1c(=O)cc2oc3c(CC=C(C)C)c([O-])c4c(c3c(O)c-2c1O)C=CC(C)(C)O4	ZINC000014768735	563006355	/nfs/dbraw/zinc/00/63/55/563006355.db2.gz	ADFJMFQSYNRLEH-UHFFFAOYSA-N	-1	1	462.542	6.265	1	5	biogenic,in-vitro	JKBFMM
Cc1c(=O)[n-]c(SC/C=C/c2ccc([N+](=O)[O-])cc2)nc1Cc1c(Cl)cccc1Cl	ZINC000028862940	563083344	/nfs/dbraw/zinc/08/33/44/563083344.db2.gz	LGLGBCYKVXGUKZ-ONEGZZNKSA-N	-1	1	462.358	5.690	1	5		JKBFMM
CCc1c(=O)[n-]c(SCc2ccc([N+](=O)[O-])cc2)nc1Cc1c(Cl)cccc1Cl	ZINC000028862811	563083375	/nfs/dbraw/zinc/08/33/75/563083375.db2.gz	KHZXDLVFVJJMPP-UHFFFAOYSA-N	-1	1	450.347	5.430	1	5		JKBFMM
COc1c(OC(C)=O)cc2oc3cc(OC(C)=O)c(CC=C(C)C)c(=O)c-3c([O-])c2c1CC=C(C)C	ZINC000003919705	562929834	/nfs/dbraw/zinc/92/98/34/562929834.db2.gz	WBVGQHDFFNOEEI-UHFFFAOYSA-N	-1	1	494.540	5.528	1	5		JKBFMM
COc1c(OC(C)=O)cc2oc3cc(OC(C)=O)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C	ZINC000003919705	562929836	/nfs/dbraw/zinc/92/98/36/562929836.db2.gz	WBVGQHDFFNOEEI-UHFFFAOYSA-N	-1	1	494.540	5.528	1	5		JKBFMM
COc1cc2c3c(-c4ccc(O)cc4)c4c5cc(OC)c(O)cc5ccn4c3c(=O)oc2cc1[O-]	ZINC000040392490	563138019	/nfs/dbraw/zinc/13/80/19/563138019.db2.gz	HHQABYRASKFSKG-UHFFFAOYSA-N	-1	1	469.449	5.153	1	5		JKBFMM
CC(C)=CCc1c([O-])c2c(c3c(=O)c4c(O)c5c(cc4oc13)OC(C)(C)C=C5)C=CC(C)(C)O2	ZINC000014768737	571723356	/nfs/dbraw/zinc/72/33/56/571723356.db2.gz	NKTLGMPGRFCLNF-UHFFFAOYSA-N	-1	1	460.526	6.235	1	5	endogenous,in-man	JKBFMM
COc1ccc(-c2c3c(c(=O)oc4cc([O-])c(OC)cc34)n3ccc4cc(O)c(OC)cc4c23)cc1O	ZINC000013557005	562973897	/nfs/dbraw/zinc/97/38/97/562973897.db2.gz	POCZBHBFCIWCCV-UHFFFAOYSA-N	-1	1	499.475	5.162	1	5		JKBFMM
O=c1[n-]c(=S)[nH]c2c1[C@H](c1ccc([N+](=O)[O-])cc1)c1c(-c3ccccc3)nn(-c3ccccc3)c1N2	ZINC000040429919	563143446	/nfs/dbraw/zinc/14/34/46/563143446.db2.gz	YRUJXFVYNYWIHD-LJQANCHMSA-N	-1	1	494.536	5.431	1	5		JKBFMM
CC(C)=CCc1c(=O)cc2oc3c(CC=C(C)C)c([O-])c4c(c3c(O)c-2c1O)C[C@@H](O)C(C)(C)O4	ZINC000043079927	563166979	/nfs/dbraw/zinc/16/69/79/563166979.db2.gz	FSQCKCTZUMXJGJ-HXUWFJFHSA-N	-1	1	480.557	5.155	1	5		JKBFMM
COc1ccc(-c2sc3ccccc3c2C(=O)c2cc(OC)c([O-])c(OC)c2)c([N+](=O)[O-])c1	ZINC000045353699	563192129	/nfs/dbraw/zinc/19/21/29/563192129.db2.gz	VLFUCUFRZQKCCC-UHFFFAOYSA-N	-1	1	465.483	5.439	1	5		JKBFMM
CCc1cc(OCc2ccc3c(c2)c(=O)c2ccccc2cc3-c2nn[n-]n2)c2ccccc2n1	ZINC000013742169	562987210	/nfs/dbraw/zinc/98/72/10/562987210.db2.gz	GDFGNZJGLCDDQX-UHFFFAOYSA-N	-1	1	459.509	5.223	1	5		JKBFMM
CC(C)=CCCC(C)=CCc1c(O)cc(O)c2oc3cc([O-])c(CC=C(C)C)c(O)c3c(=O)c12	ZINC000015120662	563011171	/nfs/dbraw/zinc/01/11/71/563011171.db2.gz	ZAXOSWZCOUYSSE-LICLKQGHSA-N	-1	1	464.558	6.513	1	5	in-vitro	JKBFMM
Cc1c(=O)[n-]c(SCc2ccc([N+](=O)[O-])cc2)nc1[C@H](C)c1c(Cl)cccc1Cl	ZINC000028862820	563083332	/nfs/dbraw/zinc/08/33/32/563083332.db2.gz	COXWAYUMAGGCPQ-LLVKDONJSA-N	-1	1	450.347	5.737	1	5		JKBFMM
Cc1c(=O)[n-]c(SC/C=C/c2ccc([N+](=O)[O-])cc2)nc1[C@@H](C)c1c(Cl)cccc1Cl	ZINC000028862957	563083366	/nfs/dbraw/zinc/08/33/66/563083366.db2.gz	LVWRSFHPJDIVID-IHVVCDCBSA-N	-1	1	476.385	6.251	1	5		JKBFMM
CC(C)=CCc1c(=O)cc2oc3c(CC=C(C)C)c([O-])c4c(c3c(O)c-2c1O)C[C@H](O)C(C)(C)O4	ZINC000043079930	563166973	/nfs/dbraw/zinc/16/69/73/563166973.db2.gz	FSQCKCTZUMXJGJ-FQEVSTJZSA-N	-1	1	480.557	5.155	1	5		JKBFMM
Cc1cc(S(=O)(=O)Nc2nc3ccccc3nc2-c2cccc([N+](=O)[O-])c2)c([S-])cc1Cl	ZINC000001663290	562923151	/nfs/dbraw/zinc/92/31/51/562923151.db2.gz	NLFDRVQQKIFDQW-UHFFFAOYSA-N	-1	1	486.962	5.256	1	5		JKBFMM
COc1cc(-c2c3c(c(=O)oc4cc([O-])ccc34)n3ccc4cc(O)c(OC)cc4c23)ccc1O	ZINC000028520903	563066341	/nfs/dbraw/zinc/06/63/41/563066341.db2.gz	UIEZQGRBCXSXNR-UHFFFAOYSA-N	-1	1	469.449	5.153	1	5		JKBFMM
CCc1c(=O)[n-]c(SC/C=C/c2ccc([N+](=O)[O-])cc2)nc1Cc1c(Cl)cccc1Cl	ZINC000028862948	563083369	/nfs/dbraw/zinc/08/33/69/563083369.db2.gz	LLBQTUMSGVWBPN-SNAWJCMRSA-N	-1	1	476.385	5.944	1	5		JKBFMM
Cc1c(=O)[n-]c(SCc2ccc([N+](=O)[O-])cc2)nc1[C@@H](C)c1c(Cl)cccc1Cl	ZINC000028862822	563083380	/nfs/dbraw/zinc/08/33/80/563083380.db2.gz	COXWAYUMAGGCPQ-NSHDSACASA-N	-1	1	450.347	5.737	1	5		JKBFMM
S=c1[n-]nc(Cn2c3ccc(Br)cc3c3nc4ccccc4nc32)n1C1CCCCC1	ZINC000001860809	562923612	/nfs/dbraw/zinc/92/36/12/562923612.db2.gz	QKWCHGIAVAZNMX-UHFFFAOYSA-N	-1	1	493.434	6.308	1	5		JKBFMM
COc1c([O-])cc2oc3cc4c(c(O)c3c(=O)c2c1C/C=C(\C)CCC=C(C)C)C=CC(C)(C)O4	ZINC000015248824	563011504	/nfs/dbraw/zinc/01/15/04/563011504.db2.gz	XDMFZDJOFFBFDK-LICLKQGHSA-N	-1	1	476.569	6.785	1	5	biogenic,in-vitro	JKBFMM
CCc1c(=O)[n-]c(SC/C=C/c2ccc([N+](=O)[O-])cc2)nc1[C@H](C)c1c(F)cccc1F	ZINC000028862988	563083378	/nfs/dbraw/zinc/08/33/78/563083378.db2.gz	CNBYEBZABPYAED-VBROQKIQSA-N	-1	1	457.502	5.476	1	5		JKBFMM
O=c1[n-]c(=S)[nH]c2c1[C@@H](c1ccccc1)c1c(-c3ccccc3)nn(-c3ccc([N+](=O)[O-])cc3)c1N2	ZINC000040953670	563160234	/nfs/dbraw/zinc/16/02/34/563160234.db2.gz	OSESOAXWBBLIST-IBGZPJMESA-N	-1	1	494.536	5.431	1	5		JKBFMM
O=c1[n-]c(=S)[nH]c2c1[C@H](c1ccccc1)c1c(-c3ccccc3)nn(-c3ccc([N+](=O)[O-])cc3)c1N2	ZINC000040953668	563160253	/nfs/dbraw/zinc/16/02/53/563160253.db2.gz	OSESOAXWBBLIST-LJQANCHMSA-N	-1	1	494.536	5.431	1	5		JKBFMM
COc1cccc(-c2c3c(c(=O)oc4cc([O-])c(OC)cc34)n3ccc4cc(O)c(OC)cc4c23)c1	ZINC000036455161	563130217	/nfs/dbraw/zinc/13/02/17/563130217.db2.gz	YMEGTTNXCFCPBX-UHFFFAOYSA-N	-1	1	483.476	5.456	1	5		JKBFMM
CC(C)=CCc1c2c(c([O-])c3oc4cc5c(c(O)c4c(=O)c13)C=CC(C)(C)O5)C=CC(C)(C)O2	ZINC000015252012	560096983	/nfs/dbraw/zinc/09/69/83/560096983.db2.gz	SSITWAPGVBPANU-UHFFFAOYSA-N	-1	1	460.526	6.235	1	5	endogenous,in-man	JKBFMM
COc1cc2c3c(-c4ccc(O)c(OC)c4)c4c5cc(OC)c(O)cc5ccn4c3c(=O)oc2cc1[O-]	ZINC000028520824	563066204	/nfs/dbraw/zinc/06/62/04/563066204.db2.gz	ATHLLZUXVPNPAW-UHFFFAOYSA-N	-1	1	499.475	5.162	1	5		JKBFMM
Cc1c(=O)[n-]c(SC/C=C/c2ccc([N+](=O)[O-])cc2)nc1[C@H](C)c1c(Cl)cccc1Cl	ZINC000028862955	563083319	/nfs/dbraw/zinc/08/33/19/563083319.db2.gz	LVWRSFHPJDIVID-MUBLQREKSA-N	-1	1	476.385	6.251	1	5		JKBFMM
CCc1c(=O)[n-]c(SC/C=C/c2ccc([N+](=O)[O-])cc2)nc1[C@@H](C)c1c(F)cccc1F	ZINC000028862986	563083360	/nfs/dbraw/zinc/08/33/60/563083360.db2.gz	CNBYEBZABPYAED-GJBLVYBDSA-N	-1	1	457.502	5.476	1	5		JKBFMM
O=c1[n-]c(=S)[nH]c2c1[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(-c3ccccc3)nn(-c3ccccc3)c1N2	ZINC000040429921	563143472	/nfs/dbraw/zinc/14/34/72/563143472.db2.gz	YRUJXFVYNYWIHD-IBGZPJMESA-N	-1	1	494.536	5.431	1	5		JKBFMM