smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1ncncc21	ZINC000066112429	211002946	/nfs/dbraw/zinc/00/29/46/211002946.db2.gz	POQHHJKAKAWQES-UHFFFAOYSA-N	-1	0	384.317	4.639	1	5		GJBFRM
O=C(Nc1ccc(NC2CCCCC2)c([N+](=O)[O-])c1)c1cc(Cl)ccc1[O-]	ZINC000038171442	205036128	/nfs/dbraw/zinc/03/61/28/205036128.db2.gz	UBXDUTCFYOONBL-UHFFFAOYSA-N	-1	0	389.839	4.951	1	5		GJBFRM
O=C(c1ccc(-c2cc3c(ccc4ccccc43)oc2=O)nc1)c1ccccc1[O-]	ZINC000098085077	211380271	/nfs/dbraw/zinc/38/02/71/211380271.db2.gz	BJLIUXOTLCZEBV-UHFFFAOYSA-N	-1	0	393.398	4.945	1	5		GJBFRM
CC(C)=CCc1c(=O)cc([O-])c2c(O)c3cc4c(c(O)c3oc1-2)OC(C)(C)C=C4	ZINC000014780145	210129586	/nfs/dbraw/zinc/12/95/86/210129586.db2.gz	KWJOUIWWNNDURW-UHFFFAOYSA-N	-1	0	394.423	4.756	1	5		GJBFRM
CC(C)(C)c1cc([N+](=O)[O-])cc(C(=O)Nc2ccccc2C(F)(F)F)c1[O-]	ZINC000045301388	205093603	/nfs/dbraw/zinc/09/36/03/205093603.db2.gz	ZBNPZVDRVSTKFY-UHFFFAOYSA-N	-1	0	382.338	4.869	1	5		GJBFRM
COc1cccc(C(=O)[O-])c1Nc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1	ZINC000084705676	211173527	/nfs/dbraw/zinc/17/35/27/211173527.db2.gz	JHJKRRSNWVIAJA-UHFFFAOYSA-N	-1	0	394.383	4.624	1	5		GJBFRM
O=c1c2ccccc2oc2cc([O-])c(-c3c(O)ccc4ccc(O)cc43)c(O)c12	ZINC000072178630	205317355	/nfs/dbraw/zinc/31/73/55/205317355.db2.gz	JCVXRBUJNBGXCH-UHFFFAOYSA-N	-1	0	386.359	4.589	1	5		GJBFRM
CC(=O)c1c(=O)c2cc(Cl)cc([N+](=O)[O-])c2[n-]c1Nc1cc(F)cc(F)c1	ZINC000084634016	211172022	/nfs/dbraw/zinc/17/20/22/211172022.db2.gz	RFQGGYRAILCTMW-UHFFFAOYSA-N	-1	0	393.733	4.726	1	5		GJBFRM
COc1cccc2oc3c(Cl)c([O-])c([C@H]4CCC[C@@H](C)O4)c(O)c3c(=O)c12	ZINC000040972698	209194952	/nfs/dbraw/zinc/19/49/52/209194952.db2.gz	MWYMVCYBLZZWPG-BXKDBHETSA-N	-1	0	390.819	4.650	1	5	in-vitro	GJBFRM
C[C@H](OC(=O)c1ccc(F)cc1)c1cccc2nc3c(cccc3C(=O)[O-])nc21	ZINC000029469408	210547956	/nfs/dbraw/zinc/54/79/56/210547956.db2.gz	QYEXVWMVCUVVII-LBPRGKRZSA-N	-1	0	390.370	4.538	1	5		GJBFRM
CCNc1ncc2c3ccc(C(=O)[O-])cc3nc(Nc3cccc(Cl)c3)c2n1	ZINC000066112667	222137264	/nfs/dbraw/zinc/13/72/64/222137264.db2.gz	NVAFTCLAWKCJLO-UHFFFAOYSA-N	-1	0	393.834	4.705	1	5		GJBFRM
O=C([O-])/C(=C/c1cc(OCc2ccccc2)ccc1[N+](=O)[O-])c1ccccc1	ZINC000013780355	210090443	/nfs/dbraw/zinc/09/04/43/210090443.db2.gz	HOOHPSYLYHSHRS-XSFVSMFZSA-N	-1	0	375.380	4.799	1	5		GJBFRM
C[C@@H]1CCCCN1c1ccc(NC(=O)c2cc(Cl)ccc2[O-])cc1[N+](=O)[O-]	ZINC000169339445	136197123	/nfs/dbraw/zinc/19/71/23/136197123.db2.gz	NGBZJKWXLGTYPW-GFCCVEGCSA-N	-1	0	389.839	4.585	1	5		GJBFRM
CC(C)c1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])CC[C@H]1[C@](C)(C(=O)[O-])CCC[C@]21C	ZINC000040976783	221936853	/nfs/dbraw/zinc/93/68/53/221936853.db2.gz	IQLOISRIXAXOQD-CDHQVMDDSA-N	-1	0	390.436	4.721	1	5		GJBFRM
CCNc1ncc2c3ccc(C(=O)[O-])cc3nc(-c3ccc(Cl)cc3)c2n1	ZINC000073222386	222269354	/nfs/dbraw/zinc/26/93/54/222269354.db2.gz	SBPXCMXKIPTYLQ-UHFFFAOYSA-N	-1	0	378.819	4.628	1	5		GJBFRM
O=C([O-])/C(=C/c1cc(OCc2ccccc2)ccc1[N+](=O)[O-])c1ccccc1F	ZINC000013780356	206999152	/nfs/dbraw/zinc/99/91/52/206999152.db2.gz	RLQSDBBDILNAMX-CPNJWEJPSA-N	-1	0	393.370	4.938	1	5		GJBFRM
Cc1c2cc(Cl)ccc2sc1S(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1	ZINC000013587568	221275950	/nfs/dbraw/zinc/27/59/50/221275950.db2.gz	ILLUDZQBWBKXQM-UHFFFAOYSA-N	-1	0	382.850	4.572	1	5		GJBFRM
C[C@H]1CCCCN1c1ccc(NC(=O)c2cc(Cl)ccc2[O-])cc1[N+](=O)[O-]	ZINC000169339449	136197108	/nfs/dbraw/zinc/19/71/08/136197108.db2.gz	NGBZJKWXLGTYPW-LBPRGKRZSA-N	-1	0	389.839	4.585	1	5		GJBFRM
C[C@@H](OC(=O)c1ccc(F)cc1)c1cccc2nc3c(cccc3C(=O)[O-])nc21	ZINC000029469405	207361879	/nfs/dbraw/zinc/36/18/79/207361879.db2.gz	QYEXVWMVCUVVII-GFCCVEGCSA-N	-1	0	390.370	4.538	1	5		GJBFRM
CC(C)=CCc1c(=O)cc2oc3c(O)c4c(cc3c(O)c-2c1[O-])C=CC(C)(C)O4	ZINC000040896604	560078921	/nfs/dbraw/zinc/07/89/21/560078921.db2.gz	WONKAIBLCNOWOP-UHFFFAOYSA-N	-1	0	394.423	4.756	1	5	biogenic,in-vitro	GJBFRM
CC1(C)Cc2c(-c3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)c(CC(=O)[O-])n2C1	ZINC000013737365	581092393	/nfs/dbraw/zinc/09/23/93/581092393.db2.gz	VYMSMZLVFCEANQ-UHFFFAOYSA-N	-1	0	390.439	4.940	1	5		GJBFRM
C[C@@H](OC(=O)c1ccccc1F)c1cccc2nc3c(cccc3C(=O)[O-])nc21	ZINC000029466182	207363226	/nfs/dbraw/zinc/36/32/26/207363226.db2.gz	GBMRNUMRNQLJJN-GFCCVEGCSA-N	-1	0	390.370	4.538	1	5		GJBFRM
O=C(/C=C/c1c2ccccc2cc2ccccc21)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000095554888	222354158	/nfs/dbraw/zinc/35/41/58/222354158.db2.gz	LGVGTMCMZLDDEF-ZXYASIKESA-N	-1	0	395.458	4.818	1	5		GJBFRM
O=C([O-])Cc1ccccc1Oc1c(Cl)cc(Cl)c(Cl)c1[N+](=O)[O-]	ZINC000026402635	207312979	/nfs/dbraw/zinc/31/29/79/207312979.db2.gz	SQISUUUUERFDJY-UHFFFAOYSA-N	-1	0	376.579	4.974	1	5		GJBFRM
O=C(/C=C/c1c2ccccc2cc2ccccc21)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000095554889	208231952	/nfs/dbraw/zinc/23/19/52/208231952.db2.gz	LGVGTMCMZLDDEF-DKUDOZJNSA-N	-1	0	395.458	4.818	1	5		GJBFRM