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-])c1ccccc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)o1	ZINC000002936664	132260232	/nfs/dbraw/zinc/26/02/32/132260232.db2.gz	YDOCHJIGBVPZSN-SFQUDFHCSA-N	-1	2	402.362	3.311	50	10		HGCALM
O=C([O-])c1cc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1Cl	ZINC000101346729	560793289	/nfs/dbraw/zinc/79/32/89/560793289.db2.gz	GJINMEYXSFFBRM-MDWZMJQESA-N	-1	2	420.208	3.270	50	10		HGCALM
O=C([O-])COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1	ZINC000020159181	558342331	/nfs/dbraw/zinc/34/23/31/558342331.db2.gz	DYDHOFPNGFGPBD-DHDCSXOGSA-N	-1	2	400.774	3.310	50	10		HGCALM
O=C1NN(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2[O-])o1	ZINC000015658704	558747766	/nfs/dbraw/zinc/74/77/66/558747766.db2.gz	XUAMTRORLUORQX-YBEGLDIGSA-N	-1	2	409.329	3.161	50	10		HGCALM
Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)[O-])c4ccccc34)C2=O)c1	ZINC000004704507	557584713	/nfs/dbraw/zinc/58/47/13/557584713.db2.gz	NPMWGYYKKKMJOO-ZDLGFXPLSA-N	-1	2	417.421	3.009	50	10		HGCALM
O=C([O-])c1ccc(-c2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)o2)cc1	ZINC000002209743	132249451	/nfs/dbraw/zinc/24/94/51/132249451.db2.gz	CGMLKCFKWSCSLG-BOPFTXTBSA-N	-1	2	420.352	3.450	50	10		HGCALM
O=C([O-])c1cccc(N2C(=O)/C(=C\c3ccc(O)c([N+](=O)[O-])c3)SC2=S)c1	ZINC000004918606	557614274	/nfs/dbraw/zinc/61/42/74/557614274.db2.gz	IUCUQSZARKVCKI-VGOFMYFVSA-N	-1	2	402.409	3.404	50	10		HGCALM
CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)[O-])c(OC)c3)C2=O)cc1	ZINC000008767305	557806280	/nfs/dbraw/zinc/80/62/80/557806280.db2.gz	WCXFWMCSNSQMFZ-MHWRWJLKSA-N	-1	2	424.409	3.228	50	10		HGCALM
Cc1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1NN=C1C=C([N+](=O)[O-])C=CC1=O	ZINC000255974409	569356631	/nfs/dbraw/zinc/35/66/31/569356631.db2.gz	GMFGVGSPYZRDNG-UHFFFAOYSA-N	-1	2	419.375	3.162	50	10		HGCALM
Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)[O-])c4ccccc34)C2=O)c1	ZINC000005530685	132306573	/nfs/dbraw/zinc/30/65/73/132306573.db2.gz	NPMWGYYKKKMJOO-VCHYOVAHSA-N	-1	2	417.421	3.009	50	10		HGCALM
O=C([O-])Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21	ZINC000013130354	558519872	/nfs/dbraw/zinc/51/98/72/558519872.db2.gz	VSUDELOVVTULKQ-CXUHLZMHSA-N	-1	2	423.812	3.046	50	10		HGCALM
CC(=O)Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1cccc(S(=O)(=O)[O-])c1	ZINC000008874765	571130455	/nfs/dbraw/zinc/13/04/55/571130455.db2.gz	ZTSJJTCHIYTXDI-FMQUCBEESA-N	-1	2	401.404	3.198	50	10		HGCALM
O=C([O-])COc1cccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1	ZINC000013800301	132459419	/nfs/dbraw/zinc/45/94/19/132459419.db2.gz	WVCRQCASIDCKND-DHDCSXOGSA-N	-1	2	400.774	3.310	50	10		HGCALM
Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)[O-])c4ccccc34)C2=O)cc1C	ZINC000004086263	132270797	/nfs/dbraw/zinc/27/07/97/132270797.db2.gz	RFALRMCNOMCGLB-VCHYOVAHSA-N	-1	2	417.421	3.009	50	10		HGCALM
O=C([O-])c1cccc(-c2ccc(/C=C3/C(=O)NC(=O)N(c4ccccc4)C3=O)o2)c1	ZINC000004588566	132279498	/nfs/dbraw/zinc/27/94/98/132279498.db2.gz	DHESNVROOJFDBC-ATVHPVEESA-N	-1	2	402.362	3.311	50	10		HGCALM
CCOc1cc2c(cc1C=C1C(=O)NC(=O)N(c3cccc(C(=O)[O-])c3)C1=O)OCO2	ZINC000013838806	558596993	/nfs/dbraw/zinc/59/69/93/558596993.db2.gz	GIXCHUXJSGGHTG-VGOFMYFVSA-N	-1	2	424.365	3.019	50	10		HGCALM
Cc1ccccc1N1C(=O)NC(=O)C(=Cc2cccn2-c2ccc(C(=O)[O-])cc2)C1=O	ZINC000100992376	559142526	/nfs/dbraw/zinc/14/25/26/559142526.db2.gz	FXLOITATKYFXPQ-AQTBWJFISA-N	-1	2	415.405	3.150	50	10		HGCALM
Cc1ccccc1N1C(=O)NC(=O)C(=Cc2cccn2-c2ccc(C(=O)[O-])cc2)C1=O	ZINC000003363458	560733698	/nfs/dbraw/zinc/73/36/98/560733698.db2.gz	FXLOITATKYFXPQ-QGOAFFKASA-N	-1	2	415.405	3.150	50	10		HGCALM
CCOc1ccc(C(=O)[O-])cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O	ZINC000022238471	568477195	/nfs/dbraw/zinc/47/71/95/568477195.db2.gz	NALIJBAHUAKSMN-GZTJUZNOSA-N	-1	2	408.410	3.067	50	10		HGCALM
CCOc1cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)ccc1OCC(=O)[O-]	ZINC000014011139	558613340	/nfs/dbraw/zinc/61/33/40/558613340.db2.gz	ZKNYBSPKMRCMIN-GDNBJRDFSA-N	-1	2	410.382	3.055	50	10		HGCALM
O=C([O-])COc1ccc(C=C2C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1Cl	ZINC000014010707	558613307	/nfs/dbraw/zinc/61/33/07/558613307.db2.gz	BXHBXGLJMWLQKW-MLPAPPSSSA-N	-1	2	418.764	3.449	50	10		HGCALM
CCOc1ccc(C(=O)[O-])cc1/C=C1\C(=O)NC(=O)N(c2ccccc2Cl)C1=O	ZINC000001184078	560727744	/nfs/dbraw/zinc/72/77/44/560727744.db2.gz	OEXPRQGIQMDLCZ-JLHYYAGUSA-N	-1	2	414.801	3.103	50	10		HGCALM
O=C1NC(=O)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C\c1ccc([O-])c([N+](=O)[O-])c1	ZINC000002993236	132261324	/nfs/dbraw/zinc/26/13/24/132261324.db2.gz	KIQHFPAWMHIIRM-YHYXMXQVSA-N	-1	2	422.180	3.274	50	10		HGCALM
CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCC(=O)[O-])C2=O)cc1	ZINC000006784052	132316301	/nfs/dbraw/zinc/31/63/01/132316301.db2.gz	SHBSIGOCIBABAJ-WJDWOHSUSA-N	-1	2	410.382	3.055	50	10		HGCALM
O=S(=O)([N-]c1ccc(NS(=O)(=O)c2cccs2)cc1)c1cccs1	ZINC000001795676	569053221	/nfs/dbraw/zinc/05/32/21/569053221.db2.gz	YNZLXCIQMJRNDG-UHFFFAOYSA-N	-1	2	400.528	3.411	50	10		HGCALM
O=C1NN(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2[O-])o1	ZINC000016427956	558791020	/nfs/dbraw/zinc/79/10/20/558791020.db2.gz	XUAMTRORLUORQX-MHWRWJLKSA-N	-1	2	409.329	3.161	50	10		HGCALM
O=C([O-])c1ccccc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)o1	ZINC000002240741	132250184	/nfs/dbraw/zinc/25/01/84/132250184.db2.gz	LNNYRNULVXUFFX-GZTJUZNOSA-N	-1	2	420.352	3.450	50	10		HGCALM
Cc1cccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(C(=O)[O-])cc3)C2=O)c1	ZINC000004677225	132282338	/nfs/dbraw/zinc/28/23/38/132282338.db2.gz	ADMYQOWLGFWXAK-CPNJWEJPSA-N	-1	2	415.405	3.150	50	10		HGCALM
O=C([O-])c1cccc(N2C(=O)/C(=C/c3ccc(O)c([N+](=O)[O-])c3)SC2=S)c1	ZINC000002828013	560885527	/nfs/dbraw/zinc/88/55/27/560885527.db2.gz	IUCUQSZARKVCKI-AUWJEWJLSA-N	-1	2	402.409	3.404	50	10		HGCALM