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-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1([NH2+]CP(=O)([O-])[O-])CCCC1	ZINC000026651096	563034577	/nfs/dbraw/zinc/03/45/77/563034577.db2.gz	IKNOVKGMOHXNDO-IBGZPJMESA-N	-2	0	446.440	2.503	1	0		IFAFRL
COc1cc([C@H]2c3sc(=O)[nH]c3SC[C@@]2(CC(=O)[O-])C(=O)[O-])ccc1OC(F)F	ZINC000095563026	563182819	/nfs/dbraw/zinc/18/28/19/563182819.db2.gz	ZHMUJCPGXKGFKJ-APPDUMDISA-N	-2	0	447.437	2.830	1	0		IFAFRL
O=C([O-])[C@@H](CCC(=O)N1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)[O-])NC(=O)OCc1ccccc1	ZINC000029343277	563078533	/nfs/dbraw/zinc/07/85/33/563078533.db2.gz	FAJPGIYJYYSVMU-MANSERQUSA-N	-2	0	446.500	2.638	1	0		IFAFRL
O=C(N[C@H]1CCCCN(C/C=C/c2ccccc2)C1=O)c1ccc(OP(=O)([O-])[O-])cc1	ZINC000013440995	562986319	/nfs/dbraw/zinc/98/63/19/562986319.db2.gz	BQTLYDDOJAASCS-ZGBFETHSSA-N	-2	0	444.424	2.982	1	0		IFAFRL
O=C([O-])CCN(C(=O)N1CCOCC1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1	ZINC000013682650	563001012	/nfs/dbraw/zinc/00/10/12/563001012.db2.gz	LZYIRBZPGYZHJZ-UHFFFAOYSA-N	-2	0	444.328	2.732	1	0		IFAFRL
CCCC[C@H]([NH2+]CP(=O)([O-])[O-])C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-]	ZINC000026651361	563034690	/nfs/dbraw/zinc/03/46/90/563034690.db2.gz	VVIGQDQMSRGEBC-PMACEKPBSA-N	-2	0	448.456	2.749	1	0		IFAFRL
CC(C)(C)[C@H]([NH2+]CP(=O)([O-])[O-])C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-]	ZINC000026662219	563034989	/nfs/dbraw/zinc/03/49/89/563034989.db2.gz	XFGVZQGVPSMUPV-RBUKOAKNSA-N	-2	0	448.456	2.605	1	0		IFAFRL
CC(C)C[C@H]([NH2+]CP(=O)([O-])[O-])C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-]	ZINC000026664925	563035107	/nfs/dbraw/zinc/03/51/07/563035107.db2.gz	ATVSTHAKNHXDKP-PMACEKPBSA-N	-2	0	448.456	2.605	1	0		IFAFRL
COc1cc([C@@H]2c3cc4c(cc3C=C(C(=O)[O-])[C@H]2C(=O)[O-])OCO4)cc(OC)c1OC	ZINC000028712873	563062998	/nfs/dbraw/zinc/06/29/98/563062998.db2.gz	FRLULUWRIUCCJA-RTBURBONSA-N	-2	0	428.393	2.755	1	0		IFAFRL
CCC(CC)CN(C[C@H](O)C(=O)[O-])C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)[O-]	ZINC000029127766	563075016	/nfs/dbraw/zinc/07/50/16/563075016.db2.gz	WHYADQGLYJJNCQ-PMACEKPBSA-N	-2	0	430.501	2.729	1	0		IFAFRL
O=C([O-])[C@@H](CCC(=O)N1c2ccccc2CC[C@H]1C(=O)[O-])NC(=O)OCc1ccccc1	ZINC000029344258	563078634	/nfs/dbraw/zinc/07/86/34/563078634.db2.gz	TUDWFDNQPRZMEZ-MJGOQNOKSA-N	-2	0	440.452	2.579	1	0		IFAFRL
COc1cc([O-])c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NC(=O)CCC(=O)[O-]	ZINC000087613127	563180005	/nfs/dbraw/zinc/18/00/05/563180005.db2.gz	WYNFWEHUNYACRN-CYBMUJFWSA-N	-2	0	448.497	2.734	1	0		IFAFRL
[NH3+][C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)[O-])[C@@H](O)CCCC(=O)[O-])C(=O)[O-]	ZINC000085588970	571784265	/nfs/dbraw/zinc/78/42/65/571784265.db2.gz	OXCSBZDIZXLXRX-CBAWHTJISA-N	-2	0	441.546	2.596	1	0	endogenous,in-man	IFAFRL
CCO[P@](=O)([O-])O[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013861227	563012684	/nfs/dbraw/zinc/01/26/84/563012684.db2.gz	LYLXISWQFRPAQH-IRXDYDNUSA-N	-2	0	426.406	2.848	1	0		IFAFRL
C[C@@H](NC(=O)CCC(=O)[O-])C(=O)S[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-]	ZINC000026575774	563033664	/nfs/dbraw/zinc/03/36/64/563033664.db2.gz	KRWSUFKNDYYCTG-RDTXWAMCSA-N	-2	0	429.494	2.979	1	0		IFAFRL
O=c1n(Cc2nc3ccccc3[nH]2)c2ccccc2n1Cc1ccc(P(=O)([O-])[O-])cc1	ZINC000028569545	563058877	/nfs/dbraw/zinc/05/88/77/563058877.db2.gz	KNZIXYDDZTYTJS-UHFFFAOYSA-N	-2	0	434.392	2.579	1	0		IFAFRL
COc1cc([O-])c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC(=O)CCC(=O)[O-]	ZINC000087613128	563179990	/nfs/dbraw/zinc/17/99/90/563179990.db2.gz	WYNFWEHUNYACRN-ZDUSSCGKSA-N	-2	0	448.497	2.734	1	0		IFAFRL
O=C(N[C@H]1CCCCN(CCCc2ccccc2)C1=O)c1ccc(OP(=O)([O-])[O-])cc1	ZINC000013440992	562986281	/nfs/dbraw/zinc/98/62/81/562986281.db2.gz	JKNXNBWFPBWWLJ-FQEVSTJZSA-N	-2	0	446.440	2.902	1	0		IFAFRL
CC(C)[C@H]([NH2+]CP(=O)([O-])[O-])C(=O)N[C@@H](Cc1ccc(C2CCCCC2)cc1)C(=O)[O-]	ZINC000026654461	563034804	/nfs/dbraw/zinc/03/48/04/563034804.db2.gz	OSTXOFBATBEQSL-OALUTQOASA-N	-2	0	440.477	2.596	1	0		IFAFRL
CC[C@@H](C)[C@H]([NH2+]CP(=O)([O-])[O-])C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-]	ZINC000026649315	563034562	/nfs/dbraw/zinc/03/45/62/563034562.db2.gz	KSDXHWOIFKMBGX-XPGWFJOJSA-N	-2	0	448.456	2.605	1	0		IFAFRL
Nc1cc(N)c2cc(CCc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)ccc2c1	ZINC000026969766	563038414	/nfs/dbraw/zinc/03/84/14/563038414.db2.gz	NCGBAWNVRQOZIT-OAQYLSRUSA-N	-2	0	435.480	2.837	1	0		IFAFRL
CC(=O)c1c([O-])c(C(C)=O)c(O)c(C(C)c2c(O)c(C(C)=O)c([O-])c(C(C)=O)c2O)c1[O-]	ZINC000073311631	563172296	/nfs/dbraw/zinc/17/22/96/563172296.db2.gz	LKGCZSHPOFNKJV-UHFFFAOYSA-N	-3	0	446.408	2.882	1	0		IFAFRL
O=C([O-])CSc1nnc(CCCCCCCCc2nnc(SCC(=O)[O-])o2)o1	ZINC000005923509	562945405	/nfs/dbraw/zinc/94/54/05/562945405.db2.gz	FYHNGIZFBADSBW-UHFFFAOYSA-N	-2	0	430.508	2.932	1	0		IFAFRL
Cc1sc2[nH]c(N)nc(=O)c2c1Sc1ccc(C(=O)N(CCC(=O)[O-])C(=O)[O-])cc1	ZINC000040972600	563114927	/nfs/dbraw/zinc/11/49/27/563114927.db2.gz	JOQXWQAZSGUWDV-UHFFFAOYSA-N	-2	0	448.482	2.621	1	0		IFAFRL
O=C([O-])c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(O)c(C(=O)[O-])c3)cc2)cc1O	ZINC000013761338	563005088	/nfs/dbraw/zinc/00/50/88/563005088.db2.gz	NEKNFURZHOMGBW-UHFFFAOYSA-N	-2	0	436.376	2.999	1	0		IFAFRL
O=C([O-])[C@@H](CCC(=O)N1c2ccccc2CC[C@@H]1C(=O)[O-])NC(=O)OCc1ccccc1	ZINC000029344262	563078663	/nfs/dbraw/zinc/07/86/63/563078663.db2.gz	TUDWFDNQPRZMEZ-IEBWSBKVSA-N	-2	0	440.452	2.579	1	0		IFAFRL
Nc1cc(N)c2cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)ccc2c1	ZINC000026969757	563038432	/nfs/dbraw/zinc/03/84/32/563038432.db2.gz	NCGBAWNVRQOZIT-NRFANRHFSA-N	-2	0	435.480	2.837	1	0		IFAFRL