smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)[O-]	ZINC000060249046	519970420	/nfs/dbraw/zinc/97/04/20/519970420.db2.gz	AEBDQINWULSXIX-UFFGUFBSSA-N	-1	0	426.594	5.972	10	30		IKEERM
C=CCN1C(=O)[C@H](Cc2ccc(SC(F)F)cc2)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000018246188	563022318	/nfs/dbraw/zinc/02/23/18/563022318.db2.gz	HBKZEXDNNIEMKH-JOGXUEJDSA-N	-1	0	448.516	5.060	10	30		IKEERM
CCCCCCCCCCCCCC[C@H](CCC)c1cccc(C(=O)/C=C/C(=O)[O-])c1	ZINC000043617538	563121043	/nfs/dbraw/zinc/12/10/43/563121043.db2.gz	OLTDVZPGSDCOGR-JVAQPQQASA-N	-1	0	428.657	8.485	10	30		IKEERM
CCCCCCCCCCCCOc1ccc(NC(=O)c2ccc(C(=O)[O-])cc2)cc1F	ZINC000101005727	520011639	/nfs/dbraw/zinc/01/16/39/520011639.db2.gz	RNDYDWGOIYVUCA-UHFFFAOYSA-N	-1	0	443.559	7.076	10	30		IKEERM
CC1=CC(=O)C=C[C@H]1/N=N/c1ccc(/N=N/c2ccccc2)c2cc(S(=O)(=O)[O-])ccc12	ZINC000084403504	520849339	/nfs/dbraw/zinc/84/93/39/520849339.db2.gz	ZMEZJSVGPXLJQM-YDTYBPBWSA-N	-1	0	446.488	6.039	10	30		IKEERM
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1cccc2ccccc21	ZINC000013576804	520899537	/nfs/dbraw/zinc/89/95/37/520899537.db2.gz	KFZZDEQYYGIXTQ-MEFGMAGPSA-N	-1	0	445.935	5.807	10	30		IKEERM
O=C([O-])c1ccccc1[C@H]1c2ccc3cc(O)ccc3c2OC2=C3C=CC(=O)C=C3C=C[C@H]21	ZINC000001229491	562920983	/nfs/dbraw/zinc/92/09/83/562920983.db2.gz	VNHHOVLAMIJEAS-UKILVPOCSA-N	-1	0	434.447	5.273	10	30		IKEERM
O=C([O-])c1ccccc1[C@H]1c2ccc3cc(O)ccc3c2OC2=C3C=CC(=O)C=C3C=C[C@@H]21	ZINC000033394736	563084372	/nfs/dbraw/zinc/08/43/72/563084372.db2.gz	VNHHOVLAMIJEAS-ILBGXUMGSA-N	-1	0	434.447	5.273	10	30		IKEERM
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@@H](OC(=O)/C=C/c2ccccc2)[C@@](C)(C(=O)[O-])[C@H]1CC3	ZINC000238759091	568910098	/nfs/dbraw/zinc/91/00/98/568910098.db2.gz	BJQOPHXIKHSJOP-OLJRGKMISA-N	-1	0	448.603	6.275	10	30		IKEERM
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](C)C(=O)O[C@@H](C)C(=O)[O-]	ZINC000060249049	519970479	/nfs/dbraw/zinc/97/04/79/519970479.db2.gz	AEBDQINWULSXIX-AMRGAXONSA-N	-1	0	426.594	5.972	10	30		IKEERM
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)[O-]	ZINC000060249052	519971463	/nfs/dbraw/zinc/97/14/63/519971463.db2.gz	AEBDQINWULSXIX-HTQPURHSSA-N	-1	0	426.594	5.972	10	30		IKEERM
CCN1C(=O)/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)S/C1=N\c1ccc(C)c(C)c1	ZINC000101026872	557281649	/nfs/dbraw/zinc/28/16/49/557281649.db2.gz	OVQFSPIYGSAIGZ-WBYAUDGUSA-N	-1	0	446.528	5.886	10	30		IKEERM
C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@]4(C)CCC(=O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)[O-]	ZINC000028536571	563057627	/nfs/dbraw/zinc/05/76/27/563057627.db2.gz	LEKUPXHLKIIVCR-FAKJQIDCSA-N	-1	0	430.629	6.388	10	30	biogenic	IKEERM
O=C([O-])c1ccccc1[C@@H]1c2ccc3cc(O)ccc3c2OC2=C3C=CC(=O)C=C3C=C[C@H]21	ZINC000033394735	563084392	/nfs/dbraw/zinc/08/43/92/563084392.db2.gz	VNHHOVLAMIJEAS-ZCYQVOJMSA-N	-1	0	434.447	5.273	10	30		IKEERM
Cc1cc(O)c(C(C)C)cc1/C(c1ccccc1C(=O)[O-])=C1/C=C(C(C)C)C(=O)C=C1C	ZINC000033594478	563084606	/nfs/dbraw/zinc/08/46/06/563084606.db2.gz	DYKVXNALUDOXCR-PNHLSOANSA-N	-1	0	430.544	6.436	10	30		IKEERM
C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-]	ZINC000013512293	574413296	/nfs/dbraw/zinc/41/32/96/574413296.db2.gz	SATGKQGFUDXGAX-SLTBQWEQSA-N	-1	0	430.629	5.632	10	30	endogenous,in-man	IKEERM
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](C)C(=O)O[C@H](C)C(=O)[O-]	ZINC000060249051	519971626	/nfs/dbraw/zinc/97/16/26/519971626.db2.gz	AEBDQINWULSXIX-RSPADSSTSA-N	-1	0	426.594	5.972	10	30		IKEERM
CCCCCCCCCCCCCCO[P@@](=O)([O-])O[C@@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000043356594	520006362	/nfs/dbraw/zinc/00/63/62/520006362.db2.gz	HSNUXANXVHLGQT-FQEVSTJZSA-O	-1	0	438.566	5.371	10	30		IKEERM
Cc1cccc2c1nc1[n-]c(NN=Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)nnc2-1	ZINC000036032851	524968961	/nfs/dbraw/zinc/96/89/61/524968961.db2.gz	JSGSQNUPGXUIHP-ZMFRSBBQSA-N	-1	0	430.556	5.561	10	30		IKEERM
C=CCN1C(=O)[C@@H](Cc2ccc(SC(F)F)cc2)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000012192100	562980983	/nfs/dbraw/zinc/98/09/83/562980983.db2.gz	HBKZEXDNNIEMKH-PJXFJRINSA-N	-1	0	448.516	5.060	10	30		IKEERM
CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)[O-])cc2)cc1	ZINC000059302585	520012472	/nfs/dbraw/zinc/01/24/72/520012472.db2.gz	RTQQRPPAQHNWJC-UHFFFAOYSA-N	-1	0	426.553	6.904	10	30		IKEERM
CCCCCCCCCCCC[C@H](Oc1ccc(OC(C)=O)c(C(C)(C)C)c1)C(=O)[O-]	ZINC000100051088	520013867	/nfs/dbraw/zinc/01/38/67/520013867.db2.gz	CHHPAKDBYQWWTL-DEOSSOPVSA-N	-1	0	434.617	7.052	10	30		IKEERM
Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc(Cl)c(Cl)c1	ZINC000013576774	520898999	/nfs/dbraw/zinc/89/89/99/520898999.db2.gz	XJSRPZJVDRIRBZ-ULJHMMPZSA-N	-1	0	430.320	5.308	10	30		IKEERM
C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-]	ZINC000065735166	524151717	/nfs/dbraw/zinc/15/17/17/524151717.db2.gz	QOEPZHFZXUROGV-BXDHRDAUSA-N	-1	0	430.629	5.632	10	30	in-vitro	IKEERM
O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2ccc3oc(-c4ccncc4)nc3c2)c1	ZINC000003184760	555895332	/nfs/dbraw/zinc/89/53/32/555895332.db2.gz	JGRYUETVEAPBFZ-LSHDLFTRSA-N	-1	0	439.225	5.017	10	30		IKEERM
C[C@H]1CC[C@H](C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)[O-])[C@H]2CC[C@@H](O)CC2)CC1	ZINC000100016136	557110975	/nfs/dbraw/zinc/11/09/75/557110975.db2.gz	WPMJNLCLKAKMLA-WAAHFUDESA-N	-1	0	445.625	5.307	10	30		IKEERM
CCCCCCCCCCOc1cc(OCCCCCCCCCC)cc(C(=O)[O-])c1	ZINC000043845693	520021483	/nfs/dbraw/zinc/02/14/83/520021483.db2.gz	YRNZOVUMYBUPTG-UHFFFAOYSA-N	-1	0	434.661	8.424	10	30		IKEERM
CC1=CC(=O)C=C[C@@H]1/N=N/c1ccc(/N=N/c2ccccc2)c2cc(S(=O)(=O)[O-])ccc12	ZINC000084403503	520850179	/nfs/dbraw/zinc/85/01/79/520850179.db2.gz	ZMEZJSVGPXLJQM-AHQOBRSLSA-N	-1	0	446.488	6.039	10	30		IKEERM
Cc1ccc2sc(-c3ccc(/N=C/c4ccc(-c5cccc(C(=O)[O-])c5)o4)cc3)nc2c1	ZINC000020072795	524099226	/nfs/dbraw/zinc/09/92/26/524099226.db2.gz	QUMWPALXBUTWAE-JFLMPSFJSA-N	-1	0	438.508	6.981	10	30		IKEERM
C=CCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000725241135	557133653	/nfs/dbraw/zinc/13/36/53/557133653.db2.gz	YXCOMOPHVALDPN-RUZDIDTESA-N	-1	0	427.500	5.119	10	30		IKEERM
CCCCCCCCCCCCCCCCCC(=O)[N-]S(=O)(=O)c1ccc(N)cc1	ZINC000008214680	562949147	/nfs/dbraw/zinc/94/91/47/562949147.db2.gz	APVPOHHVBBYQAV-UHFFFAOYSA-N	-1	0	438.678	6.335	10	30	in-man	IKEERM
O=C(c1ccccc1)c1cc(Br)ccc1/N=C/c1cc([N+](=O)[O-])ccc1[O-]	ZINC000027468517	569215237	/nfs/dbraw/zinc/21/52/37/569215237.db2.gz	ZJKOPURJNGGHLD-WSDLNYQXSA-N	-1	0	425.238	5.045	10	30		IKEERM
C[C@H](CCC[C@H](C)C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000013512290	574413310	/nfs/dbraw/zinc/41/33/10/574413310.db2.gz	SATGKQGFUDXGAX-ZDVBPBRVSA-N	-1	0	430.629	5.632	10	30	endogenous,in-man	IKEERM
C=C1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000096023805	518665303	/nfs/dbraw/zinc/66/53/03/518665303.db2.gz	XWVVPZWKCNXREE-WPLIZOQJSA-N	-1	0	440.668	6.764	10	30	biogenic	IKEERM
CC#C[C@H](CC(=O)[O-])c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1	ZINC000073196402	519346298	/nfs/dbraw/zinc/34/62/98/519346298.db2.gz	ZOPNBMMVVZRSGH-OAQYLSRUSA-N	-1	0	438.445	6.533	10	30		IKEERM
C[C@H](CCC[C@H](C)C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000065735168	524151285	/nfs/dbraw/zinc/15/12/85/524151285.db2.gz	QOEPZHFZXUROGV-DBZJADFNSA-N	-1	0	430.629	5.632	10	30	in-vitro	IKEERM
N#CCCn1cc(/C=C(\CCC(=O)[O-])c2nc3ccccc3s2)c(-c2ccccc2)n1	ZINC000009491813	526466299	/nfs/dbraw/zinc/46/62/99/526466299.db2.gz	NORFXVIFKOOPFM-OBGWFSINSA-N	-1	0	428.517	5.479	10	30		IKEERM
O=C([O-])Oc1cccc(/C=C2\S/C(=N\Cc3ccccc3)N(C3CCCCC3)C2=O)c1	ZINC000060311020	527642825	/nfs/dbraw/zinc/64/28/25/527642825.db2.gz	YAGLYSNBIHAEMK-YVADOFBFSA-N	-1	0	436.533	5.549	10	30		IKEERM
C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	ZINC000039034569	290669102	/nfs/dbraw/zinc/66/91/02/290669102.db2.gz	NUDCZUBEFGYVSS-RSICVRGJSA-N	-1	0	440.668	6.908	10	30	biogenic	IKEERM
O=C(/C=C\c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)c1ccccc1[O-]	ZINC000033376466	527654325	/nfs/dbraw/zinc/65/43/25/527654325.db2.gz	YXTHQINUOANBRX-ALCCZGGFSA-N	-1	0	426.312	6.586	10	30		IKEERM
C=CCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000725241136	557133604	/nfs/dbraw/zinc/13/36/04/557133604.db2.gz	YXCOMOPHVALDPN-VWLOTQADSA-N	-1	0	427.500	5.119	10	30		IKEERM
O=C([O-])c1ccccc1[C@@H]1c2ccc3cc(O)ccc3c2OC2=C3C=CC(=O)C=C3C=C[C@@H]21	ZINC000033394737	563084368	/nfs/dbraw/zinc/08/43/68/563084368.db2.gz	VNHHOVLAMIJEAS-NOZRDPDXSA-N	-1	0	434.447	5.273	10	30		IKEERM
CCCCCCCCCCCCCC[C@@H](CCC)c1cccc(C(=O)/C=C/C(=O)[O-])c1	ZINC000043617536	563120991	/nfs/dbraw/zinc/12/09/91/563120991.db2.gz	OLTDVZPGSDCOGR-MQAYTSPESA-N	-1	0	428.657	8.485	10	30		IKEERM
Cc1cc(O)c(C(C)C)cc1/N=C/c1cc(Br)c([O-])c(Br)c1	ZINC000059506301	563146637	/nfs/dbraw/zinc/14/66/37/563146637.db2.gz	QCDAWJOLBNAMIZ-DNTJNYDQSA-N	-1	0	427.136	5.805	10	30		IKEERM