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-])c1cc(Cl)ccc1N=Cc1nc(-c2cccc(OC(F)(F)F)c2)oc1[O-]	ZINC000012421503	562982116	/nfs/dbraw/zinc/98/21/16/562982116.db2.gz	DXHOEHWTSQHKKV-LIMNOBDPSA-N	-2	3	426.734	5.048	1	30		IKEFHL
COc1cc2c(c([O-])c1C(=O)/C=C/c1ccc(O)cc1[O-])C[C@H](CC=C(C)C)C(C)(C)O2	ZINC000013416226	562986012	/nfs/dbraw/zinc/98/60/12/562986012.db2.gz	JJMWPCIGAITBBF-YRYLYKBFSA-N	-2	3	438.520	5.394	1	30		IKEFHL
O=C(C=Cc1cccc(OCc2ccc3ccccc3c2)c1)c1cc(-c2nn[n-]n2)ccc1[O-]	ZINC000013761568	563005332	/nfs/dbraw/zinc/00/53/32/563005332.db2.gz	HLCGVVPFNRMKAU-FMIVXFBMSA-N	-2	3	448.482	5.201	1	30		IKEFHL
N#Cc1c(=O)[n-]c(-c2cc(Cl)ccc2[O-])cc1-c1cc(C(F)(F)F)ccc1Cl	ZINC000028821562	563065384	/nfs/dbraw/zinc/06/53/84/563065384.db2.gz	HDKUBJYDFUJSOG-UHFFFAOYSA-N	-2	3	425.193	5.612	1	30		IKEFHL
CCCCN(Cc1cccc(F)c1[O-])c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1	ZINC000034946702	563088609	/nfs/dbraw/zinc/08/86/09/563088609.db2.gz	UKJHXWDCHRPIEJ-UHFFFAOYSA-N	-2	3	439.371	5.650	1	30		IKEFHL
N#Cc1c(N)nc(-c2c([O-])ccc3c(-c4ccccc4)cc(=O)oc32)cc1-c1ccccc1[O-]	ZINC000045288359	563128579	/nfs/dbraw/zinc/12/85/79/563128579.db2.gz	QKVQRCQIZWRGST-UHFFFAOYSA-N	-2	3	447.450	5.054	1	30		IKEFHL
Cc1cc(/N=C/c2cc(Br)c([O-])c(Br)c2)c(C(C)C)cc1[O-]	ZINC000095597419	563191887	/nfs/dbraw/zinc/19/18/87/563191887.db2.gz	HNDDJLZAEFIPPF-DNTJNYDQSA-N	-2	3	427.136	5.805	1	30		IKEFHL
O=C([O-])c1cc(Cl)ccc1N=Cc1nc(-c2ccc(C(F)(F)F)c(F)c2)oc1[O-]	ZINC000013588220	562995891	/nfs/dbraw/zinc/99/58/91/562995891.db2.gz	ZJBPGCFRAKGMSZ-HCBMXOAHSA-N	-2	3	428.725	5.307	1	30		IKEFHL
CCCCCCCCCCc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc(O)c(O)c1	ZINC000049771535	563139450	/nfs/dbraw/zinc/13/94/50/563139450.db2.gz	RFMUKGPIRHUZBI-UHFFFAOYSA-N	-2	3	426.509	5.966	1	30		IKEFHL
CCCCCCCCCCOc1cc([O-])cc2oc(-c3ccc([O-])c(O)c3)cc(=O)c12	ZINC000064448494	563153402	/nfs/dbraw/zinc/15/34/02/563153402.db2.gz	XTDXIQVUZXPAEE-UHFFFAOYSA-N	-2	3	426.509	6.096	1	30		IKEFHL
Cc1cc(/C=C/C(=O)[O-])cc(C)c1Oc1ccc([N+](=O)[O-])c([N-]c2ccc(C#N)cc2)n1	ZINC000066262706	563160917	/nfs/dbraw/zinc/16/09/17/563160917.db2.gz	CRRYKRFEVNPEDC-BJMVGYQFSA-N	-2	3	430.420	5.112	1	30		IKEFHL
N#Cc1c(=O)[n-]c(-c2cc(C3CCCCC3)ccc2[O-])cc1-c1cc(Cl)ccc1Cl	ZINC000028821541	563065387	/nfs/dbraw/zinc/06/53/87/563065387.db2.gz	NJHITNNANZJYHI-UHFFFAOYSA-N	-2	3	439.342	6.641	1	30		IKEFHL
CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)CP(=O)([O-])[O-])C(C)C	ZINC000044181409	563121744	/nfs/dbraw/zinc/12/17/44/563121744.db2.gz	KYBOKOBAWFVZHS-QFIPXVFZSA-N	-2	3	433.570	5.355	1	30		IKEFHL
CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)[C@H](O)CP(=O)([O-])[O-]	ZINC000044246995	563121819	/nfs/dbraw/zinc/12/18/19/563121819.db2.gz	PESBXGCWDQFQCR-FCHUYYIVSA-N	-2	3	449.613	5.537	1	30		IKEFHL
CCCCCCCCCCCCCCCC(=O)N[C@@H](C(C)C)[C@H](O)CP(=O)([O-])[O-]	ZINC000044247131	563121835	/nfs/dbraw/zinc/12/18/35/563121835.db2.gz	RTUKNWBCTSYVKX-IRLDBZIGSA-N	-2	3	435.586	5.147	1	30		IKEFHL
CC[C@@H](C)C[C@@H](C)/C=C(\C)C=CC=CC(=O)c1c([O-])c(C23CCC(CC2)O3)cn([O-])c1=O	ZINC000066075129	563157416	/nfs/dbraw/zinc/15/74/16/563157416.db2.gz	HJCSSOXITDMEEP-ZUOACUPQSA-N	-2	3	441.568	5.273	1	30		IKEFHL
Cc1cc(/N=C/c2cc(Br)cc(Br)c2[O-])c(C(C)C)cc1[O-]	ZINC000095596548	563191546	/nfs/dbraw/zinc/19/15/46/563191546.db2.gz	BJOQGYXREVESPV-DNTJNYDQSA-N	-2	3	427.136	5.805	1	30		IKEFHL
O=C(C=Cc1ccc(OCc2ccc3ccccc3c2)cc1)c1cc(-c2nn[n-]n2)ccc1[O-]	ZINC000026024422	563028759	/nfs/dbraw/zinc/02/87/59/563028759.db2.gz	OQKPRYOPFWJKOK-MDWZMJQESA-N	-2	3	448.482	5.201	1	30		IKEFHL
N#Cc1c(=O)[n-]c(-c2cc(C3CCCC3)ccc2[O-])cc1-c1cc(Cl)ccc1Cl	ZINC000028821535	563065392	/nfs/dbraw/zinc/06/53/92/563065392.db2.gz	LDKWIJMNHXVJGA-UHFFFAOYSA-N	-2	3	425.315	6.251	1	30		IKEFHL
CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)[C@@H](O)CP(=O)([O-])[O-]	ZINC000044246997	563121826	/nfs/dbraw/zinc/12/18/26/563121826.db2.gz	PESBXGCWDQFQCR-VXKWHMMOSA-N	-2	3	449.613	5.537	1	30		IKEFHL
CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)CP(=O)([O-])[O-]	ZINC000044138372	563121692	/nfs/dbraw/zinc/12/16/92/563121692.db2.gz	GLDHKEHBBUZQNU-NRFANRHFSA-N	-2	3	447.597	5.745	1	30		IKEFHL
COc1cc2c(c([O-])c1C(=O)/C=C/c1ccc(O)cc1[O-])C[C@@H](CC=C(C)C)C(C)(C)O2	ZINC000013416223	562985991	/nfs/dbraw/zinc/98/59/91/562985991.db2.gz	JJMWPCIGAITBBF-VGMNTSGFSA-N	-2	3	438.520	5.394	1	30		IKEFHL
O=C(C=Cc1cccc(C=Cc2ccc3ccccc3n2)c1)c1cc(-c2nn[n-]n2)ccc1[O-]	ZINC000026028030	563028820	/nfs/dbraw/zinc/02/88/20/563028820.db2.gz	SILSWXVHSFRLCM-MXOVAJDFSA-N	-2	3	445.482	5.187	1	30		IKEFHL
N#Cc1c(=O)[n-]c(-c2cc(Br)ccc2[O-])cc1-c1cc(Cl)ccc1Cl	ZINC000028821559	563065290	/nfs/dbraw/zinc/06/52/90/563065290.db2.gz	OZBHFRZALVOEJM-UHFFFAOYSA-N	-2	3	436.092	5.355	1	30		IKEFHL
CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)CP(=O)([O-])[O-]	ZINC000043628237	563120989	/nfs/dbraw/zinc/12/09/89/563120989.db2.gz	UFWSTQGQRXNMAD-FQEVSTJZSA-N	-2	3	431.554	5.206	1	30		IKEFHL
CCCCCCCCCCCCCCCC(=O)N1CCC[C@@H]1C(=O)CP(=O)([O-])[O-]	ZINC000043628233	563121013	/nfs/dbraw/zinc/12/10/13/563121013.db2.gz	UFWSTQGQRXNMAD-HXUWFJFHSA-N	-2	3	431.554	5.206	1	30		IKEFHL
CC(C)c1c(Cl)c(Cl)c2c(c1Cl)/C(=N/[O-])C[C@H]1[C@](C)(C(=O)[O-])CCC[C@]21C	ZINC000064559723	563156133	/nfs/dbraw/zinc/15/61/33/563156133.db2.gz	OZFDBYBWJKWILJ-RPIYYYEWSA-N	-2	3	432.775	6.501	1	30		IKEFHL
CCOc1ccc2ccccc2c1/C=C/C(=O)c1cc(Br)cc(C(=O)[O-])c1[O-]	ZINC000066078045	563157748	/nfs/dbraw/zinc/15/77/48/563157748.db2.gz	QYKKJYQNERZCNG-CMDGGOBGSA-N	-2	3	441.277	5.301	1	30		IKEFHL
CCCCCCCCCCCCCCCC(=O)N[C@@H](C(C)C)[C@@H](O)CP(=O)([O-])[O-]	ZINC000044247133	563121797	/nfs/dbraw/zinc/12/17/97/563121797.db2.gz	RTUKNWBCTSYVKX-UNMCSNQZSA-N	-2	3	435.586	5.147	1	30		IKEFHL
O=C([O-])c1cc(Cl)cc(C(=O)/C=C/c2ccc(OCc3nc4ccccc4[nH]3)cc2)c1[O-]	ZINC000058563917	563144543	/nfs/dbraw/zinc/14/45/43/563144543.db2.gz	ZLRLGXVWFRCZEN-JXMROGBWSA-N	-2	3	448.862	5.095	1	30		IKEFHL
Cc1cc([O-])c(C(C)C)cc1/N=C/c1cc(Br)cc(Br)c1[O-]	ZINC000095598297	563192051	/nfs/dbraw/zinc/19/20/51/563192051.db2.gz	HOEOXQUZIJRNTE-DNTJNYDQSA-N	-2	3	427.136	5.805	1	30		IKEFHL
C/C=C/CC1(C/C=C/C)C(=O)C(=O)Cc2oc3cc([O-])c(CC=C(C)C)c([O-])c3c(=O)c21	ZINC000095486186	291394158	/nfs/dbraw/zinc/39/41/58/291394158.db2.gz	DVMPTZOCESNYKY-KQQUZDAGSA-N	-2	3	436.504	5.365	1	30	biogenic,in-vitro	IKEFHL
[O-]c1cc(Cc2ccc(/N=C/c3ccccc3O)c([O-])c2)ccc1/N=C/c1ccccc1O	ZINC000001233404	562920956	/nfs/dbraw/zinc/92/09/56/562920956.db2.gz	MEPWBBDBUKHMRO-LPHFKDDMSA-N	-2	3	438.483	5.601	1	30		IKEFHL
N#Cc1c(=O)[n-]c(-c2cc(-c3ccccc3)ccc2[O-])cc1-c1cc(Cl)ccc1Cl	ZINC000028821534	563065360	/nfs/dbraw/zinc/06/53/60/563065360.db2.gz	LWJXZHBKKRIBDK-UHFFFAOYSA-N	-2	3	433.294	6.260	1	30		IKEFHL