smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)c1cccc(NC([O-])=C2C(=O)[N-]C(=O)NC2=O)c1	ZINC000015952738	182026446	/nfs/dbraw/zinc/02/64/46/182026446.db2.gz	AZCWJIOQXANOEZ-UHFFFAOYSA-N	-2	0	319.273	0.411	1	0		DCAFRL
C/C(=C/C=C/[C@H](C)C(=O)[O-])[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	ZINC000071757997	396114277	/nfs/dbraw/zinc/11/42/77/396114277.db2.gz	VZFRNCSOCOPNDB-KZHPVOMGSA-N	-2	0	311.334	0.973	1	0	in-vitro	DCAFRL
O=C([O-])c1[nH+]cc(C(=O)NCc2ccc(F)cc2)c([O-])c1[O-]	ZINC000095557014	185379748	/nfs/dbraw/zinc/37/97/48/185379748.db2.gz	MNBWNMFAAQFCNB-UHFFFAOYSA-N	-2	0	306.249	0.848	1	0		DCAFRL
O=C([O-])C(=O)C[C@H](CCC(=O)NCc1ccccc1)C(=O)[O-]	ZINC000040954069	183150796	/nfs/dbraw/zinc/15/07/96/183150796.db2.gz	GCRZXFBQVLJKLC-NSHDSACASA-N	-2	0	307.302	0.828	1	0		DCAFRL
Nc1ccc(S(=O)(=O)[N-]c2nnc(CC(=O)[O-])s2)cc1	ZINC000066079220	184387440	/nfs/dbraw/zinc/38/74/40/184387440.db2.gz	QEVCCNDCQIKBEP-UHFFFAOYSA-N	-2	0	314.348	0.548	1	0		DCAFRL
CCCCCC[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(=O)[O-]	ZINC000082149449	192361976	/nfs/dbraw/zinc/36/19/76/192361976.db2.gz	KOIPURIEXQHWOB-MNOVXSKESA-N	-2	0	316.354	0.506	1	0		DCAFRL
Nc1ncnc2c1nc(-c1ccc(P(=O)([O-])[O-])o1)n2C1CC1	ZINC000040913639	183147795	/nfs/dbraw/zinc/14/77/95/183147795.db2.gz	NSROVYPOWNMBGC-UHFFFAOYSA-N	-2	0	321.233	0.806	1	0		DCAFRL
C/C(=C\C=C\[C@@H](C)C(=O)[O-])[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	ZINC000004521465	415128049	/nfs/dbraw/zinc/12/80/49/415128049.db2.gz	VZFRNCSOCOPNDB-JIUSADRUSA-N	-2	0	311.334	0.973	1	0	in-vivo	DCAFRL
O=C([O-])C[C@@H](NC(=O)C[C@@H]1C(=O)Nc2ccccc21)C(=O)[O-]	ZINC000100195780	193796050	/nfs/dbraw/zinc/79/60/50/193796050.db2.gz	SDOOMIWSQMGJCL-WCBMZHEXSA-N	-2	0	306.274	0.157	1	0	in-vitro	DCAFRL
COc1cc(/C=C/C(=O)[O-])cc(OC)c1OS(=O)(=O)[O-]	ZINC000070455201	560047547	/nfs/dbraw/zinc/04/75/47/560047547.db2.gz	KJWQVTFGBFEXMV-ONEGZZNKSA-N	-2	0	304.276	0.983	1	0	biogenic,in-vitro	DCAFRL
O=C([O-])Cn1nc2c(c(C(=O)[O-])c1=O)CCc1ccccc1-2	ZINC000013604605	181867337	/nfs/dbraw/zinc/86/73/37/181867337.db2.gz	LMWJKHPDNIXEJZ-UHFFFAOYSA-N	-2	0	300.270	0.792	1	0		DCAFRL
O=C([O-])CC[C@H](NC=C1N=C(c2ccccc2)OC1=O)C(=O)[O-]	ZINC000034172186	182730551	/nfs/dbraw/zinc/73/05/51/182730551.db2.gz	HGEQCIJKFIUFDF-NGPGYTDTSA-N	-2	0	318.285	0.739	1	0		DCAFRL
C/C(=C/C=C/[C@H](C)C(=O)[O-])[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@@H]1CC(=O)[O-]	ZINC000003872368	395682460	/nfs/dbraw/zinc/68/24/60/395682460.db2.gz	VZFRNCSOCOPNDB-MNFLKULHSA-N	-2	0	311.334	0.973	1	0	in-vitro	DCAFRL
C/C(=C/C=C\[C@H](C)C(=O)[O-])[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@@H]1CC(=O)[O-]	ZINC000005431906	395682724	/nfs/dbraw/zinc/68/27/24/395682724.db2.gz	VZFRNCSOCOPNDB-XVSGGLDNSA-N	-2	0	311.334	0.973	1	0	in-vitro	DCAFRL
O=C([O-])/C(=C\CCCCOP(=O)([O-])[O-])C[P@](=O)([O-])O	ZINC000072988191	191265683	/nfs/dbraw/zinc/26/56/83/191265683.db2.gz	JEBDXCNCPQTINO-DAXSKMNVSA-N	-4	0	318.155	0.455	1	0		DCAFRL
O=C([O-])c1ccc(CO[C@@H]2C=C[C@@](O)(C(=O)[O-])C[C@H]2O)cc1	ZINC000013531605	181858903	/nfs/dbraw/zinc/85/89/03/181858903.db2.gz	SBLOMDGQPZRGOF-JMSVASOKSA-N	-2	0	308.286	0.407	1	0		DCAFRL
O=C([O-])CN1N=C2c3ccccc3CCC[C@H]2[C@H](C(=O)[O-])C1=O	ZINC000027518223	182474081	/nfs/dbraw/zinc/47/40/81/182474081.db2.gz	XNHGNZKSZVPBDH-AAEUAGOBSA-N	-2	0	316.313	0.971	1	0		DCAFRL
COc1ccccc1CSC[C@@H](NC(=O)C(=O)[O-])C(=O)[O-]	ZINC000072172239	191069431	/nfs/dbraw/zinc/06/94/31/191069431.db2.gz	VKUCQNBXHLAASJ-SECBINFHSA-N	-2	0	313.331	0.582	1	0		DCAFRL
O=C([O-])c1cccc(NC(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@H]2C(=O)[O-])c1	ZINC000028108657	182508182	/nfs/dbraw/zinc/50/81/82/182508182.db2.gz	GHYJXCXAMYPBLP-NOOOWODRSA-N	-2	0	303.270	0.978	1	0		DCAFRL
CN(C)c1ccc(CCCN(CC(=O)[O-])C(=O)C(=O)[O-])cc1	ZINC000042921412	183318607	/nfs/dbraw/zinc/31/86/07/183318607.db2.gz	VSKYSMTUTQAQFV-UHFFFAOYSA-N	-2	0	308.334	0.683	1	0		DCAFRL
Nc1nc(Cl)nc2c1ncn2CCCCOP(=O)([O-])[O-]	ZINC000043018969	183328718	/nfs/dbraw/zinc/32/87/18/183328718.db2.gz	BBMPXKHVZRPOHD-UHFFFAOYSA-N	-2	0	321.661	0.951	1	0		DCAFRL
O=C([O-])/C(=C\[P@](=O)([O-])O)CCCCCOP(=O)([O-])[O-]	ZINC000072988211	191265368	/nfs/dbraw/zinc/26/53/68/191265368.db2.gz	BIOCKRFTMXBNRS-SREVYHEPSA-N	-4	0	318.155	0.802	1	0		DCAFRL
CC1=CC(=O)N(N=c2ncc(C(=O)[O-])c(C(F)(F)F)[n-]2)C1=O	ZINC000013818176	181901391	/nfs/dbraw/zinc/90/13/91/181901391.db2.gz	NTGBPHVWXUMFIZ-UHFFFAOYSA-N	-2	0	316.195	0.836	1	0		DCAFRL
C/C(=C/C=C\[C@H](C)C(=O)[O-])[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	ZINC000097759148	395760527	/nfs/dbraw/zinc/76/05/27/395760527.db2.gz	VZFRNCSOCOPNDB-XXIUYNSPSA-N	-2	0	311.334	0.973	1	0	in-vitro	DCAFRL
CCOC(=O)c1ccccc1NC([O-])=C1C(=O)[N-]C(=O)NC1=O	ZINC000015973628	182026935	/nfs/dbraw/zinc/02/69/35/182026935.db2.gz	JLLWZHDWDIHYHS-UHFFFAOYSA-N	-2	0	319.273	0.411	1	0		DCAFRL
O=C([O-])C[C@H](NC(=O)c1cc(=O)[nH]c2ccccc21)C(=O)[O-]	ZINC000096911627	185391282	/nfs/dbraw/zinc/39/12/82/185391282.db2.gz	BYSCNVOECWFNOS-JTQLQIEISA-N	-2	0	304.258	0.186	1	0		DCAFRL
O=C([O-])C(=O)Nc1ccc2c(c1)-n1cc(C(=O)[O-])nc1CO2	ZINC000040631858	183111890	/nfs/dbraw/zinc/11/18/90/183111890.db2.gz	MWBDPTCCQIFWQW-UHFFFAOYSA-N	-2	0	303.230	0.486	1	0		DCAFRL
CCCCC[C@H](NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(=O)[O-]	ZINC000073198656	191291908	/nfs/dbraw/zinc/29/19/08/191291908.db2.gz	PWCLUGXFFFXVND-UWVGGRQHSA-N	-2	0	302.327	0.116	1	0		DCAFRL
CCn1c(-c2ccc(P(=O)([O-])[O-])o2)nc2c1ncnc2N	ZINC000040845689	183141383	/nfs/dbraw/zinc/14/13/83/183141383.db2.gz	TUCOSIRVDGBMGI-UHFFFAOYSA-N	-2	0	309.222	0.491	1	0		DCAFRL
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-]	ZINC000040937898	183149230	/nfs/dbraw/zinc/14/92/30/183149230.db2.gz	ABZLLMYKKBMBHH-RYUDHWBXSA-N	-2	0	306.318	0.217	1	0		DCAFRL
O=C([O-])/C(=C/CCCCOP(=O)([O-])[O-])C[P@](=O)([O-])O	ZINC000072114719	191037785	/nfs/dbraw/zinc/03/77/85/191037785.db2.gz	JEBDXCNCPQTINO-QPJJXVBHSA-N	-4	0	318.155	0.455	1	0		DCAFRL
CCOC(=O)c1sc(N)nc1-c1ccc(P(=O)([O-])[O-])o1	ZINC000040428873	183066201	/nfs/dbraw/zinc/06/62/01/183066201.db2.gz	MKHRVPVZACRCRQ-UHFFFAOYSA-N	-2	0	318.247	0.965	1	0		DCAFRL
COc1cc(=O)oc2c(OC)c(O)c(C(=O)[O-])c(C(=O)[O-])c12	ZINC000014816121	560226504	/nfs/dbraw/zinc/22/65/04/560226504.db2.gz	HXFCTKKFLJMYHC-UHFFFAOYSA-N	-2	0	310.214	0.912	1	0	biogenic,in-vitro	DCAFRL
O=C([O-])C[C@@H](NC(=O)C[C@H]1C(=O)Nc2ccccc21)C(=O)[O-]	ZINC000059066887	184134478	/nfs/dbraw/zinc/13/44/78/184134478.db2.gz	SDOOMIWSQMGJCL-PSASIEDQSA-N	-2	0	306.274	0.157	1	0	in-vitro	DCAFRL
CC(CCCCn1cnc2c1NC=NC[C@H]2O)(C(=O)[O-])C(=O)[O-]	ZINC000013807746	181899929	/nfs/dbraw/zinc/89/99/29/181899929.db2.gz	OCMHCUXUMCNAQJ-SECBINFHSA-N	-2	0	324.337	0.716	1	0		DCAFRL
CCCCCC[C@H](NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(=O)[O-]	ZINC000082149446	192361694	/nfs/dbraw/zinc/36/16/94/192361694.db2.gz	KOIPURIEXQHWOB-QWRGUYRKSA-N	-2	0	316.354	0.506	1	0		DCAFRL
CN(C)C(=O)c1sc(N)nc1-c1ccc(P(=O)([O-])[O-])o1	ZINC000066103942	184389523	/nfs/dbraw/zinc/38/95/23/184389523.db2.gz	IBVHORRLRRTDTI-UHFFFAOYSA-N	-2	0	317.263	0.490	1	0		DCAFRL
O=C([O-])c1nnn(CC(=O)Nc2ccc(F)cc2)c1C(=O)[O-]	ZINC000004969649	181181697	/nfs/dbraw/zinc/18/16/97/181181697.db2.gz	HRTQQPCGNYQCMT-UHFFFAOYSA-N	-2	0	308.225	0.452	1	0		DCAFRL
O=C([O-])C(=O)C[C@@H](CCC(=O)NCc1ccccc1)C(=O)[O-]	ZINC000040954071	183150914	/nfs/dbraw/zinc/15/09/14/183150914.db2.gz	GCRZXFBQVLJKLC-LLVKDONJSA-N	-2	0	307.302	0.828	1	0		DCAFRL
CCCCC[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(=O)[O-]	ZINC000073198657	191291373	/nfs/dbraw/zinc/29/13/73/191291373.db2.gz	PWCLUGXFFFXVND-ZJUUUORDSA-N	-2	0	302.327	0.116	1	0		DCAFRL
O=C([O-])[C@H]1CCCN1C[P@@](=O)([O-])C[NH+]1CCC[C@@H]1C(=O)[O-]	ZINC000005848742	181289336	/nfs/dbraw/zinc/28/93/36/181289336.db2.gz	HLXLOCHSEWPILP-NXEZZACHSA-N	-2	0	320.282	0.270	1	0		DCAFRL
O=C([O-])/C(=C/[P@](=O)([O-])O)CCCCCOP(=O)([O-])[O-]	ZINC000072116874	191038785	/nfs/dbraw/zinc/03/87/85/191038785.db2.gz	BIOCKRFTMXBNRS-VOTSOKGWSA-N	-4	0	318.155	0.802	1	0		DCAFRL
O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CC[S@@](=O)C2	ZINC000013491470	181855766	/nfs/dbraw/zinc/85/57/66/181855766.db2.gz	NYUBVGIZLVAELS-IBGZPJMESA-N	-2	0	303.317	0.274	1	0		DCAFRL